#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1ygw h ASP 3 N 4.49 0.00 -4.25 0.00 5.19 -1.88 -3.42 116.42 116.55 1ygw h ASP 3 Ca -0.02 0.00 -0.62 0.00 -0.62 0.00 0.00 57.03 55.77 1ygw h ASP 3 Cb 1.11 0.00 -0.25 0.00 0.18 0.00 0.00 39.33 40.37 1ygw h ASP 3 CO 0.03 0.00 -0.85 -0.31 -3.12 0.00 0.00 179.24 174.99 1ygw s TYR 4 N -3.83 2.01 -0.27 4.55 2.02 -1.25 -4.90 117.35 115.68 1ygw s TYR 4 Ca -0.01 -0.39 -0.00 0.00 -0.37 0.00 0.00 57.07 56.29 1ygw s TYR 4 Cb 0.10 -1.18 0.15 0.00 -0.40 0.00 0.00 41.96 40.64 1ygw s TYR 4 CO 0.45 0.13 0.43 0.99 -1.57 0.00 0.00 175.55 175.98 1ygw s THR 5 N -0.85 -0.68 -1.55 -0.71 2.01 -1.26 -2.18 115.64 110.42 1ygw s THR 5 Ca 0.09 -0.15 -0.10 0.00 0.31 0.00 0.00 61.69 61.85 1ygw s THR 5 Cb -0.09 -0.91 -0.03 0.00 0.01 0.00 0.00 72.50 71.47 1ygw s THR 5 CO 0.02 -0.17 2.74 0.00 -0.69 0.00 0.00 174.62 176.53 1ygw n GLY 7 N 3.40 0.83 2.58 0.00 0.00 -1.26 -4.01 105.19 106.73 1ygw n GLY 7 Ca 0.71 -0.01 -0.21 0.00 0.00 0.00 0.00 46.02 46.52 1ygw n GLY 7 CO 0.00 0.00 0.00 -1.14 0.00 0.00 0.00 173.32 172.18 1ygw n SER 8 N 1.95 3.25 -2.17 1.61 3.41 -1.26 -5.06 113.62 115.34 1ygw n SER 8 Ca 0.00 -3.34 -0.10 0.00 -0.26 0.00 0.00 58.87 55.17 1ygw n SER 8 Cb 0.00 -0.52 -0.04 0.00 -0.26 0.00 0.00 64.21 63.39 1ygw n SER 8 CO 0.00 0.00 0.00 0.59 -0.16 0.00 0.00 175.04 175.47 1ygw n ASN 9 N -0.22 -0.38 -2.66 4.04 5.03 -1.26 -5.04 115.26 114.77 1ygw n ASN 9 Ca 0.27 -2.15 -0.04 0.00 0.87 0.00 0.00 54.58 53.53 1ygw n ASN 9 Cb 0.65 0.90 0.09 0.00 -1.02 0.00 0.00 39.78 40.40 1ygw n ASN 9 CO 0.00 0.00 0.00 0.00 -1.83 0.00 0.00 177.26 175.43 1ygw s TYR 11 N 0.05 2.23 1.11 0.00 -0.85 -0.93 -4.67 117.35 114.30 1ygw s TYR 11 Ca 0.24 -2.06 -0.19 0.00 -0.52 0.00 0.00 57.07 54.54 1ygw s TYR 11 Cb 0.24 -2.02 0.29 0.00 0.38 0.00 0.00 41.96 40.84 1ygw s TYR 11 CO -0.12 -0.90 0.71 0.45 -1.52 0.00 0.00 175.55 174.18 1ygw n SER 12 N 4.70 -3.35 0.20 -0.18 2.88 -1.26 -3.83 113.62 112.77 1ygw n SER 12 Ca -0.00 -0.75 0.10 0.00 -1.33 0.00 0.00 58.87 56.88 1ygw n SER 12 Cb 0.42 -0.78 0.54 0.00 -0.75 0.00 0.00 64.21 63.64 1ygw n SER 12 CO 0.00 0.00 0.00 0.77 -1.23 0.00 0.00 175.04 174.58 1ygw h SER 13 N -3.11 0.00 0.79 -3.46 4.64 -1.95 0.80 113.55 111.26 1ygw h SER 13 Ca -0.31 0.00 -0.24 0.00 -0.47 0.00 0.00 61.79 60.77 1ygw h SER 13 Cb 1.03 0.00 -0.03 0.00 -0.31 0.00 0.00 62.40 63.09 1ygw h SER 13 CO 0.19 0.00 -1.23 -1.28 -0.87 0.00 0.00 176.83 173.64 1ygw h SER 14 N 0.00 0.09 0.37 4.97 0.87 -1.98 -2.94 113.55 114.93 1ygw h SER 14 Ca 0.00 -0.12 -0.32 0.00 -1.23 0.00 0.00 61.79 60.12 1ygw h SER 14 Cb 0.38 -0.03 0.01 0.00 -0.44 0.00 0.00 62.40 62.32 1ygw h SER 14 CO 0.00 1.10 -1.53 0.44 -0.53 0.00 0.00 176.83 176.31 1ygw h ASP 15 N 0.02 0.58 0.29 6.23 5.19 0.27 -3.35 116.42 125.65 1ygw h ASP 15 Ca -0.11 -0.73 -0.01 0.00 -0.62 0.00 0.00 57.03 55.57 1ygw h ASP 15 Cb 1.87 -0.19 -0.01 0.00 0.18 0.00 0.00 39.33 41.18 1ygw h ASP 15 CO 0.13 1.59 -0.21 0.58 -3.12 0.00 0.00 179.24 178.21 1ygw h VAL 16 N 0.10 0.55 -0.83 -1.35 2.07 -1.03 -2.65 116.25 113.10 1ygw h VAL 16 Ca -0.25 0.00 0.13 0.00 0.82 0.00 0.00 66.70 67.40 1ygw h VAL 16 Cb 2.07 0.55 -0.14 0.00 -1.52 0.00 0.00 31.29 32.25 1ygw h VAL 16 CO 0.21 0.00 -0.31 -0.24 0.02 0.00 0.00 177.57 177.24 1ygw n SER 17 N -5.34 -0.51 -0.24 0.57 2.88 -1.11 0.14 113.62 110.01 1ygw n SER 17 Ca -0.09 1.45 -0.01 0.00 -1.33 0.00 0.00 58.87 58.88 1ygw n SER 17 Cb 0.25 -0.34 0.06 0.00 -0.75 0.00 0.00 64.21 63.42 1ygw n SER 17 CO 0.00 0.00 0.00 0.74 -1.23 0.00 0.00 175.04 174.55 1ygw h THR 18 N 0.00 0.23 -0.70 2.46 2.02 -1.60 0.83 112.91 116.14 1ygw h THR 18 Ca 0.30 0.00 -0.01 0.00 0.77 0.00 0.00 66.41 67.47 1ygw h THR 18 Cb 0.51 0.23 -0.03 0.00 -1.74 0.00 0.00 68.15 67.11 1ygw h THR 18 CO -0.83 0.00 0.39 0.00 0.37 0.00 0.00 175.52 175.45 1ygw h ALA 19 N 1.47 0.90 0.63 6.16 0.00 0.13 -2.97 119.26 125.58 1ygw h ALA 19 Ca 0.31 -0.11 -0.03 0.00 0.00 0.00 0.00 54.91 55.08 1ygw h ALA 19 Cb 0.54 -0.28 -0.00 0.00 0.00 0.00 0.00 17.79 18.05 1ygw h ALA 19 CO -0.74 0.42 -0.38 1.96 0.00 0.00 0.00 179.25 180.51 1ygw h GLN 20 N 0.97 -0.91 -1.11 0.00 4.20 0.23 -1.72 115.11 116.76 1ygw h GLN 20 Ca 0.25 0.06 0.38 0.00 0.06 0.00 0.00 58.65 59.40 1ygw h GLN 20 Cb 0.04 0.21 -0.10 0.00 0.30 0.00 0.00 27.48 27.92 1ygw h GLN 20 CO -0.04 -0.61 0.72 0.00 -0.67 0.00 0.00 178.83 178.23 1ygw n ALA 21 N -2.59 1.10 0.13 3.87 0.00 0.24 0.22 120.51 123.48 1ygw n ALA 21 Ca -0.13 0.66 -0.11 0.00 0.00 0.00 0.00 53.44 53.87 1ygw n ALA 21 Cb 0.40 -0.83 -0.06 0.00 0.00 0.00 0.00 19.45 18.96 1ygw n ALA 21 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.50 177.50 1ygw h ALA 22 N 1.20 -0.40 -0.74 0.00 0.00 -1.29 -0.14 119.26 117.89 1ygw h ALA 22 Ca 0.69 -0.18 0.08 0.00 0.00 0.00 0.00 54.91 55.49 1ygw h ALA 22 Cb 2.27 0.16 -0.06 0.00 0.00 0.00 0.00 17.79 20.15 1ygw h ALA 22 CO -0.34 -0.45 0.42 0.78 0.00 0.00 0.00 179.25 179.66 1ygw h GLY 23 N -0.96 1.12 0.58 0.00 0.00 0.31 -1.55 103.07 102.56 1ygw h GLY 23 Ca -0.04 -0.28 -0.03 0.00 0.00 0.00 0.00 47.33 46.98 1ygw h GLY 23 CO 0.07 0.14 -0.28 -1.82 0.00 0.00 0.00 176.54 174.65 1ygw h TYR 24 N 0.73 -0.72 -0.79 5.60 3.20 0.36 0.30 116.97 125.65 1ygw h TYR 24 Ca 0.35 -0.02 0.07 0.00 3.14 0.00 0.00 58.73 62.27 1ygw h TYR 24 Cb 0.27 0.24 -0.10 0.00 1.54 0.00 0.00 36.73 38.69 1ygw h TYR 24 CO -0.07 -0.45 -0.47 1.17 -1.64 0.00 0.00 178.16 176.70 1ygw n LYS 25 N -4.49 -0.35 -0.06 1.82 3.00 -0.07 0.28 118.16 118.29 1ygw n LYS 25 Ca -0.10 1.40 0.09 0.00 -0.00 0.00 0.00 58.31 59.70 1ygw n LYS 25 Cb 0.31 -2.06 0.46 0.00 0.00 0.00 0.00 35.03 33.74 1ygw n LYS 25 CO 0.00 0.00 0.00 1.25 0.00 0.00 0.00 177.40 178.65 1ygw h LEU 26 N 0.00 0.43 0.13 3.14 5.85 -1.33 -0.95 115.31 122.58 1ygw h LEU 26 Ca 0.13 0.00 -0.01 0.00 0.84 0.00 0.00 57.88 58.84 1ygw h LEU 26 Cb 0.33 -0.09 0.00 0.00 0.37 0.00 0.00 40.66 41.27 1ygw h LEU 26 CO -0.75 0.28 -0.06 -0.74 -0.34 0.00 0.00 178.44 176.83 1ygw h HIS 27 N 0.49 -0.17 -0.34 1.25 2.76 0.65 0.49 115.15 120.29 1ygw h HIS 27 Ca 0.24 -0.00 0.10 0.00 -2.20 0.00 0.00 60.37 58.50 1ygw h HIS 27 Cb 0.31 0.06 -0.01 0.00 1.55 0.00 0.00 27.41 29.31 1ygw h HIS 27 CO -0.00 0.16 0.29 0.93 -1.30 0.00 0.00 177.93 178.01 1ygw h GLU 28 N -0.51 0.00 0.00 5.26 5.08 0.50 0.84 114.58 125.74 1ygw h GLU 28 Ca -0.02 0.00 0.00 0.00 -1.00 0.00 0.00 59.36 58.34 1ygw h GLU 28 Cb 0.40 0.00 0.00 0.00 0.50 0.00 0.00 28.75 29.65 1ygw h GLU 28 CO 0.03 0.00 -0.70 -0.44 -1.00 0.00 0.00 179.01 176.90 1ygw h ASP 29 N 0.00 0.00 -0.44 1.42 5.19 -0.85 -3.48 116.42 118.26 1ygw h ASP 29 Ca 0.16 -0.17 -0.11 0.00 -0.62 0.00 0.00 57.03 56.29 1ygw h ASP 29 Cb 0.74 0.00 -0.03 0.00 0.18 0.00 0.00 39.33 40.22 1ygw h ASP 29 CO -0.00 0.08 -0.12 0.61 -3.12 0.00 0.00 179.24 176.70 1ygw n GLY 30 N 1.30 0.58 4.02 2.75 0.00 0.29 -5.03 105.19 109.09 1ygw n GLY 30 Ca 0.03 -0.76 -0.19 0.00 0.00 0.00 0.00 46.02 45.09 1ygw n GLY 30 CO 0.00 0.00 0.00 -0.54 0.00 0.00 0.00 173.32 172.78 1ygw s GLU 31 N -3.09 2.43 0.35 1.61 0.41 0.14 -4.99 118.70 115.57 1ygw s GLU 31 Ca 0.00 -1.42 0.03 0.00 -0.41 0.00 0.00 54.97 53.17 1ygw s GLU 31 Cb 0.00 -2.65 -0.05 0.00 -1.78 0.00 0.00 34.13 29.66 1ygw s GLU 31 CO 0.00 -0.72 0.09 0.95 -0.49 0.00 0.00 175.26 175.09 1ygw s THR 32 N -2.61 0.88 -0.05 3.63 -4.23 -1.26 -4.42 115.64 107.57 1ygw s THR 32 Ca 0.60 -2.00 0.03 0.00 -1.18 0.00 0.00 61.69 59.14 1ygw s THR 32 Cb -0.07 -2.60 0.01 0.00 1.34 0.00 0.00 72.50 71.18 1ygw s THR 32 CO 0.38 0.00 -0.13 0.68 -0.54 0.00 0.00 174.62 175.00 1ygw s VAL 33 N -3.32 1.15 0.00 2.29 -7.23 0.02 -4.97 120.40 108.34 1ygw s VAL 33 Ca 0.32 -0.52 0.00 0.00 -1.81 0.00 0.00 61.98 59.96 1ygw s VAL 33 Cb 0.06 -1.03 0.00 0.00 0.56 0.00 0.00 36.38 35.97 1ygw s VAL 33 CO 0.15 0.35 0.00 0.61 -0.31 0.00 0.00 175.10 175.90 1ygw n GLY 34 N 3.52 -0.54 0.02 2.32 0.00 1.60 -3.66 105.19 108.46 1ygw n GLY 34 Ca -0.21 -1.12 0.11 0.00 0.00 0.00 0.00 46.02 44.81 1ygw n GLY 34 CO 0.00 0.00 0.00 1.44 0.00 0.00 0.00 173.32 174.76 1ygw n SER 35 N 0.31 0.65 -2.70 1.61 7.64 -1.26 -4.91 113.62 114.95 1ygw n SER 35 Ca 0.00 -0.37 0.00 0.00 1.01 0.00 0.00 58.87 59.51 1ygw n SER 35 Cb 0.00 0.68 0.00 0.00 -1.01 0.00 0.00 64.21 63.88 1ygw n SER 35 CO 0.00 0.00 0.00 0.59 -3.01 0.00 0.00 175.04 172.62 1ygw n ASN 36 N -1.75 0.00 -2.48 6.43 4.13 -1.25 -4.97 115.26 115.37 1ygw n ASN 36 Ca 0.03 -0.27 -0.20 0.00 1.68 0.00 0.00 54.58 55.82 1ygw n ASN 36 Cb 0.39 0.00 0.01 0.00 -1.54 0.00 0.00 39.78 38.64 1ygw n ASN 36 CO 0.00 0.00 0.00 -1.54 0.28 0.00 0.00 177.26 176.00 1ygw n SER 37 N -0.81 3.75 -4.88 6.41 3.41 -1.26 -4.60 113.62 115.63 1ygw n SER 37 Ca 0.00 -3.37 -0.35 0.00 -0.26 0.00 0.00 58.87 54.89 1ygw n SER 37 Cb 0.00 -0.46 -0.06 0.00 -0.26 0.00 0.00 64.21 63.43 1ygw n SER 37 CO 0.00 0.00 0.00 -0.31 -0.16 0.00 0.00 175.04 174.57 1ygw s TYR 38 N -3.46 3.54 0.00 7.33 1.51 -1.26 -3.88 117.35 121.12 1ygw s TYR 38 Ca 0.42 0.40 0.00 0.00 -1.01 0.00 0.00 57.07 56.88 1ygw s TYR 38 Cb 0.41 -1.86 0.00 0.00 -0.11 0.00 0.00 41.96 40.40 1ygw s TYR 38 CO -0.09 0.67 0.00 -0.35 -1.11 0.00 0.00 175.55 174.67 1ygw n PRO 39 N 1.38 -0.50 -3.62 -1.71 -0.04 -1.26 -0.80 135.00 128.45 1ygw n PRO 39 Ca -0.15 0.00 -0.02 0.00 -0.04 0.00 0.00 63.50 63.30 1ygw n PRO 39 Cb 0.53 0.00 -0.02 0.00 -0.04 0.00 0.00 33.50 33.98 1ygw n PRO 39 CO 0.00 0.00 0.00 -3.38 -0.04 0.00 0.00 175.50 172.08 1ygw s HIS 40 N -1.00 -0.05 0.63 0.54 -3.43 -1.17 -4.97 115.29 105.84 1ygw s HIS 40 Ca 0.00 0.02 -0.17 0.00 -0.80 0.00 0.00 55.06 54.11 1ygw s HIS 40 Cb 0.00 0.51 -0.07 0.00 -1.43 0.00 0.00 32.58 31.59 1ygw s HIS 40 CO 0.00 -0.10 0.49 1.17 -2.00 0.00 0.00 174.74 174.30 1ygw n LYS 41 N -0.13 0.42 0.00 -0.38 4.81 -1.26 -0.44 118.16 121.18 1ygw n LYS 41 Ca 0.01 0.17 0.00 0.00 -0.87 0.00 0.00 58.31 57.62 1ygw n LYS 41 Cb 0.58 -1.72 0.00 0.00 0.02 0.00 0.00 35.03 33.91 1ygw n LYS 41 CO 0.00 0.00 0.00 0.98 1.17 0.00 0.00 177.40 179.55 1ygw n TYR 42 N -1.96 0.00 0.00 5.64 4.19 0.51 -4.49 117.16 121.05 1ygw n TYR 42 Ca 0.11 0.00 0.00 0.00 3.31 0.00 0.00 57.90 61.32 1ygw n TYR 42 Cb 0.49 0.00 0.00 0.00 0.49 0.00 0.00 39.34 40.32 1ygw n TYR 42 CO 0.00 0.00 0.00 0.09 0.91 0.00 0.00 176.86 177.86 1ygw n ASN 43 N -1.37 0.00 0.00 2.98 5.03 -0.75 -4.83 115.26 116.32 1ygw n ASN 43 Ca 0.00 0.00 0.00 0.00 0.87 0.00 0.00 54.58 55.45 1ygw n ASN 43 Cb 0.00 0.00 0.00 0.00 -1.02 0.00 0.00 39.78 38.76 1ygw n ASN 43 CO 0.00 0.00 0.00 -0.46 -1.83 0.00 0.00 177.26 174.97 1ygw n ASN 44 N 7.90 0.00 0.00 6.41 6.94 -1.26 -4.75 115.26 130.50 1ygw n ASN 44 Ca 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 54.58 54.56 1ygw n ASN 44 Cb 0.00 0.00 0.00 0.00 -2.36 0.00 0.00 39.78 37.42 1ygw n ASN 44 CO 0.00 0.00 0.00 -1.22 -1.03 0.00 0.00 177.26 175.01 1ygw n TYR 45 N -1.35 0.00 0.24 -2.53 4.02 -1.26 -4.94 117.16 111.34 1ygw n TYR 45 Ca 0.00 0.00 0.06 0.00 -0.01 0.00 0.00 57.90 57.95 1ygw n TYR 45 Cb 0.00 0.00 0.33 0.00 -0.02 0.00 0.00 39.34 39.65 1ygw n TYR 45 CO 0.00 0.00 0.00 0.93 -1.01 0.00 0.00 176.86 176.78 1ygw h GLU 46 N 0.00 0.00 0.00 -0.72 4.39 -1.99 -3.41 114.58 112.85 1ygw h GLU 46 Ca 0.00 0.00 0.00 0.00 0.34 0.00 0.00 59.36 59.70 1ygw h GLU 46 Cb 0.00 0.00 0.00 0.00 -0.10 0.00 0.00 28.75 28.65 1ygw h GLU 46 CO 0.00 0.00 0.00 0.41 -1.16 0.00 0.00 179.01 178.26 1ygw n GLY 47 N -1.30 0.73 3.80 -3.84 0.00 -1.26 -5.12 105.19 98.19 1ygw n GLY 47 Ca -0.01 -0.30 -0.37 0.00 0.00 0.00 0.00 46.02 45.35 1ygw n GLY 47 CO 0.00 0.00 0.00 -1.36 0.00 0.00 0.00 173.32 171.96 1ygw s PHE 48 N -0.49 3.55 -1.16 1.61 0.08 -1.26 -5.01 117.98 115.30 1ygw s PHE 48 Ca 0.00 0.62 -0.06 0.00 0.12 0.00 0.00 56.93 57.61 1ygw s PHE 48 Cb 0.00 -2.18 0.25 0.00 -0.57 0.00 0.00 43.02 40.51 1ygw s PHE 48 CO 0.00 0.48 1.72 -0.25 -0.10 0.00 0.00 175.22 177.07 1ygw n ASP 49 N 2.71 6.15 -4.56 1.36 8.00 -1.26 -4.90 116.55 124.05 1ygw n ASP 49 Ca -0.15 -3.31 -0.36 0.00 0.71 0.00 0.00 54.79 51.67 1ygw n ASP 49 Cb 0.53 -1.34 -0.04 0.00 -0.02 0.00 0.00 41.12 40.25 1ygw n ASP 49 CO 0.00 0.00 0.00 -0.36 -0.39 0.00 0.00 177.20 176.45 1ygw s PHE 50 N -1.69 2.07 0.00 1.24 0.08 -1.26 -4.81 117.98 113.62 1ygw s PHE 50 Ca 0.36 0.13 0.00 0.00 0.12 0.00 0.00 56.93 57.54 1ygw s PHE 50 Cb 0.09 -4.35 0.00 0.00 -0.57 0.00 0.00 43.02 38.19 1ygw s PHE 50 CO 0.04 -1.99 0.55 -1.13 -0.10 0.00 0.00 175.22 172.59 1ygw n SER 51 N 11.39 1.63 -4.29 1.36 3.41 -1.26 -4.66 113.62 121.19 1ygw n SER 51 Ca 0.26 -1.08 -0.16 0.00 -0.26 0.00 0.00 58.87 57.63 1ygw n SER 51 Cb 0.50 -0.28 -0.10 0.00 -0.26 0.00 0.00 64.21 64.06 1ygw n SER 51 CO 0.00 0.00 0.00 0.68 -0.16 0.00 0.00 175.04 175.56 1ygw s VAL 52 N 0.56 1.42 0.22 -3.33 -7.23 -1.26 -5.06 120.40 105.71 1ygw s VAL 52 Ca 0.00 -2.09 -0.16 0.00 -1.81 0.00 0.00 61.98 57.92 1ygw s VAL 52 Cb 0.00 -1.90 -0.08 0.00 0.56 0.00 0.00 36.38 34.96 1ygw s VAL 52 CO 0.00 -0.65 0.66 -0.44 -0.31 0.00 0.00 175.10 174.35 1ygw s SER 53 N -3.16 6.88 1.05 4.85 0.01 -1.26 -5.05 113.70 117.02 1ygw s SER 53 Ca 0.18 1.23 -0.14 0.00 1.31 0.00 0.00 55.95 58.54 1ygw s SER 53 Cb 0.00 -2.35 0.21 0.00 0.21 0.00 0.00 66.02 64.10 1ygw s SER 53 CO 0.03 -0.01 1.10 -0.94 0.41 0.00 0.00 173.24 173.84 1ygw s SER 54 N -1.88 2.24 0.67 2.44 1.04 -1.26 -4.65 113.70 112.30 1ygw s SER 54 Ca 0.44 1.02 -0.12 0.00 0.48 0.00 0.00 55.95 57.77 1ygw s SER 54 Cb -0.14 -1.58 -0.00 0.00 0.10 0.00 0.00 66.02 64.40 1ygw s SER 54 CO 0.20 -3.35 1.06 -2.16 0.98 0.00 0.00 173.24 169.96 1ygw s PRO 55 N -5.09 3.03 -0.32 4.02 0.04 -1.26 -4.80 135.00 130.62 1ygw s PRO 55 Ca 0.67 1.00 -0.12 0.00 0.04 0.00 0.00 61.00 62.59 1ygw s PRO 55 Cb -0.16 -2.00 -0.03 0.00 0.04 0.00 0.00 34.50 32.35 1ygw s PRO 55 CO 0.57 -1.03 0.22 0.71 0.04 0.00 0.00 177.00 177.51 1ygw s TYR 56 N -2.92 3.22 -0.15 0.56 2.02 -1.24 -3.60 117.35 115.24 1ygw s TYR 56 Ca 0.59 -0.11 -0.10 0.00 -0.37 0.00 0.00 57.07 57.08 1ygw s TYR 56 Cb -0.14 -2.44 -0.05 0.00 -0.40 0.00 0.00 41.96 38.93 1ygw s TYR 56 CO 0.51 -0.30 0.18 0.71 -1.57 0.00 0.00 175.55 175.08 1ygw s TYR 57 N 1.73 3.52 -0.19 2.71 2.02 4.43 0.19 117.35 131.76 1ygw s TYR 57 Ca 0.06 0.50 -0.08 0.00 -0.37 0.00 0.00 57.07 57.18 1ygw s TYR 57 Cb -0.17 -2.10 -0.04 0.00 -0.40 0.00 0.00 41.96 39.25 1ygw s TYR 57 CO 0.11 0.49 0.08 -1.83 -1.57 0.00 0.00 175.55 172.83 1ygw s GLU 58 N -0.30 3.99 0.02 -0.62 -1.05 0.42 0.34 118.70 121.49 1ygw s GLU 58 Ca 0.13 -0.33 -0.04 0.00 -0.15 0.00 0.00 54.97 54.58 1ygw s GLU 58 Cb -0.12 -3.26 -0.01 0.00 -0.44 0.00 0.00 34.13 30.30 1ygw s GLU 58 CO 0.02 0.24 0.07 -0.46 0.95 0.00 0.00 175.26 176.08 1ygw s TRP 59 N 0.48 0.17 0.49 4.83 -0.11 0.47 -3.05 118.94 122.22 1ygw s TRP 59 Ca 0.04 -0.40 -0.20 0.00 1.22 0.00 0.00 56.10 56.76 1ygw s TRP 59 Cb -0.12 -0.13 -0.08 0.00 -1.50 0.00 0.00 33.47 31.63 1ygw s TRP 59 CO 0.00 -0.28 1.04 -1.25 -4.62 0.00 0.00 176.95 171.84 1ygw s PRO 60 N -1.86 3.78 -0.15 5.86 0.04 -1.26 0.58 135.00 141.98 1ygw s PRO 60 Ca -0.11 1.35 0.02 0.00 0.04 0.00 0.00 61.00 62.30 1ygw s PRO 60 Cb -0.06 -2.09 0.01 0.00 0.04 0.00 0.00 34.50 32.40 1ygw s PRO 60 CO -0.01 -0.45 -0.21 -1.50 0.04 0.00 0.00 177.00 174.87 1ygw s ILE 61 N -2.01 2.08 -0.19 0.56 2.07 -0.86 -4.47 121.20 118.38 1ygw s ILE 61 Ca 0.67 -0.96 -0.19 0.00 -1.41 0.00 0.00 60.65 58.75 1ygw s ILE 61 Cb -0.16 -1.84 -0.03 0.00 0.13 0.00 0.00 42.46 40.56 1ygw s ILE 61 CO 0.21 0.55 0.56 -0.76 -1.91 0.00 0.00 174.94 173.58 1ygw s LEU 62 N 0.94 4.16 0.45 8.50 1.43 -1.26 -4.59 118.68 128.31 1ygw s LEU 62 Ca -0.04 0.75 0.21 0.00 -1.03 0.00 0.00 54.13 54.03 1ygw s LEU 62 Cb -0.15 -2.78 1.16 0.00 0.03 0.00 0.00 46.19 44.45 1ygw s LEU 62 CO -0.05 -0.19 1.60 0.28 0.23 0.00 0.00 176.35 178.22 1ygw h SER 63 N 7.39 0.00 1.32 2.29 0.02 -1.96 1.53 113.55 124.14 1ygw h SER 63 Ca -0.34 0.00 0.00 0.00 -0.84 0.00 0.00 61.79 60.61 1ygw h SER 63 Cb 1.15 0.00 0.00 0.00 0.14 0.00 0.00 62.40 63.69 1ygw h SER 63 CO 0.75 0.00 -0.67 0.28 -1.14 0.00 0.00 176.83 176.05 1ygw h SER 64 N 0.00 0.00 -0.14 3.07 0.02 -2.02 -3.48 113.55 111.00 1ygw h SER 64 Ca 0.00 -0.00 0.00 0.00 -0.84 0.00 0.00 61.79 60.95 1ygw h SER 64 Cb 0.49 0.00 0.00 0.00 0.14 0.00 0.00 62.40 63.03 1ygw h SER 64 CO 0.00 0.00 0.00 0.61 -1.14 0.00 0.00 176.83 176.30 1ygw n GLY 65 N 1.16 0.88 1.30 -3.77 0.00 0.52 -5.08 105.19 100.20 1ygw n GLY 65 Ca 0.01 -0.59 -0.08 0.00 0.00 0.00 0.00 46.02 45.36 1ygw n GLY 65 CO 0.00 0.00 0.00 1.22 0.00 0.00 0.00 173.32 174.54 1ygw n ASP 66 N 1.33 1.35 -4.41 1.61 9.92 -1.26 -4.80 116.55 120.28 1ygw n ASP 66 Ca 0.00 -1.61 -0.42 0.00 -0.53 0.00 0.00 54.79 52.23 1ygw n ASP 66 Cb 0.35 -0.05 -0.10 0.00 -0.64 0.00 0.00 41.12 40.68 1ygw n ASP 66 CO 0.00 0.00 0.00 -0.69 0.13 0.00 0.00 177.20 176.64 1ygw s VAL 67 N -0.73 4.93 1.03 2.53 1.01 -1.26 -4.27 120.40 123.65 1ygw s VAL 67 Ca 0.13 -0.80 -0.19 0.00 0.00 0.00 0.00 61.98 61.12 1ygw s VAL 67 Cb -0.01 -3.78 0.03 0.00 0.00 0.00 0.00 36.38 32.62 1ygw s VAL 67 CO 0.08 -0.31 -0.39 0.00 0.00 0.00 0.00 175.10 174.49 1ygw n TYR 68 N 5.09 -1.56 -0.12 5.22 9.36 -1.26 -4.97 117.16 128.91 1ygw n TYR 68 Ca -0.11 0.29 -0.26 0.00 3.32 0.00 0.00 57.90 61.14 1ygw n TYR 68 Cb 0.46 -1.46 -0.11 0.00 -0.63 0.00 0.00 39.34 37.60 1ygw n TYR 68 CO 0.00 0.00 0.00 -1.13 0.22 0.00 0.00 176.86 175.95 1ygw n SER 69 N 0.13 1.96 0.00 2.98 3.41 -1.26 -4.91 113.62 115.93 1ygw n SER 69 Ca 0.01 0.24 0.00 0.00 -0.26 0.00 0.00 58.87 58.86 1ygw n SER 69 Cb 0.57 -0.75 0.00 0.00 -0.26 0.00 0.00 64.21 63.77 1ygw n SER 69 CO 0.00 0.00 0.00 0.61 -0.16 0.00 0.00 175.04 175.49 1ygw n GLY 70 N 1.54 4.14 0.00 5.00 0.00 -1.24 0.45 105.19 115.08 1ygw n GLY 70 Ca -0.49 -1.44 0.00 0.00 0.00 0.00 0.00 46.02 44.09 1ygw n GLY 70 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 1ygw n GLY 71 N -1.52 1.22 3.07 -0.02 0.00 -1.26 -4.29 105.19 102.39 1ygw n GLY 71 Ca 0.00 -0.88 -0.35 0.00 0.00 0.00 0.00 46.02 44.80 1ygw n GLY 71 CO 0.00 0.00 0.00 -1.35 0.00 0.00 0.00 173.32 171.97 1ygw s SER 72 N -4.00 5.70 -0.22 1.61 1.04 -1.26 -4.94 113.70 111.63 1ygw s SER 72 Ca 0.00 -3.67 -0.05 0.00 0.48 0.00 0.00 55.95 52.71 1ygw s SER 72 Cb 0.00 -1.85 -0.18 0.00 0.10 0.00 0.00 66.02 64.09 1ygw s SER 72 CO 0.00 -0.18 2.78 -0.81 0.98 0.00 0.00 173.24 176.01 1ygw n PRO 73 N 2.37 1.73 0.00 4.02 -0.04 -1.26 -4.84 135.00 136.98 1ygw n PRO 73 Ca 0.20 -0.93 0.00 0.00 -0.04 0.00 0.00 63.50 62.72 1ygw n PRO 73 Cb 0.37 -2.00 0.00 0.00 -0.04 0.00 0.00 33.50 31.82 1ygw n PRO 73 CO 0.00 0.00 0.00 0.41 -0.04 0.00 0.00 175.50 175.87 1ygw n GLY 74 N 2.81 0.87 0.00 0.55 0.00 -1.26 -3.60 105.19 104.57 1ygw n GLY 74 Ca 0.37 0.45 0.00 0.00 0.00 0.00 0.00 46.02 46.84 1ygw n GLY 74 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1ygw n ALA 75 N 4.95 0.02 -1.73 4.61 0.00 -1.26 -4.77 120.51 122.33 1ygw n ALA 75 Ca 0.00 0.00 -0.42 0.00 0.00 0.00 0.00 53.44 53.02 1ygw n ALA 75 Cb 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 19.45 19.43 1ygw n ALA 75 CO 0.00 0.00 0.00 -0.25 0.00 0.00 0.00 177.50 177.25 1ygw n ASP 76 N -1.31 3.94 -3.71 0.00 8.00 -1.24 -1.58 116.55 120.66 1ygw n ASP 76 Ca 0.00 1.10 -0.14 0.00 0.71 0.00 0.00 54.79 56.46 1ygw n ASP 76 Cb 0.00 -1.59 -0.08 0.00 -0.02 0.00 0.00 41.12 39.43 1ygw n ASP 76 CO 0.00 0.00 0.00 -0.13 -0.39 0.00 0.00 177.20 176.68 1ygw s ARG 77 N 0.32 0.69 -0.08 -1.24 1.81 0.41 -2.03 118.95 118.83 1ygw s ARG 77 Ca 0.69 0.13 0.03 0.00 -1.72 0.00 0.00 55.73 54.86 1ygw s ARG 77 Cb -0.50 0.32 -0.02 0.00 -0.45 0.00 0.00 34.95 34.30 1ygw s ARG 77 CO 0.40 -0.17 -0.17 0.14 -0.68 0.00 0.00 175.30 174.82 1ygw s VAL 78 N -0.84 2.75 -0.08 3.52 -7.23 2.39 -0.60 120.40 120.32 1ygw s VAL 78 Ca -0.09 -0.80 -0.00 0.00 -1.81 0.00 0.00 61.98 59.27 1ygw s VAL 78 Cb -0.04 -2.09 -0.03 0.00 0.56 0.00 0.00 36.38 34.78 1ygw s VAL 78 CO 0.04 0.56 -0.05 -0.69 -0.31 0.00 0.00 175.10 174.65 1ygw s VAL 79 N -0.17 3.84 0.00 1.32 1.01 -1.25 0.18 120.40 125.33 1ygw s VAL 79 Ca -0.01 -0.42 0.00 0.00 0.00 0.00 0.00 61.98 61.55 1ygw s VAL 79 Cb -0.14 -2.59 0.00 0.00 0.00 0.00 0.00 36.38 33.65 1ygw s VAL 79 CO 0.03 0.59 0.00 2.22 0.00 0.00 0.00 175.10 177.94 1ygw n PHE 80 N 2.36 0.00 -4.06 5.22 -1.74 1.05 0.78 117.46 121.06 1ygw n PHE 80 Ca -0.18 0.00 -0.04 0.00 -0.56 0.00 0.00 57.45 56.67 1ygw n PHE 80 Cb 0.53 0.00 -0.02 0.00 1.52 0.00 0.00 39.48 41.51 1ygw n PHE 80 CO 0.00 0.00 0.00 0.09 -0.56 0.00 0.00 176.76 176.29 1ygw n ASN 81 N 0.00 0.09 -0.54 5.98 3.02 -0.43 0.81 115.26 124.19 1ygw n ASN 81 Ca 0.00 -1.43 0.04 0.00 -0.03 0.00 0.00 54.58 53.16 1ygw n ASN 81 Cb 0.00 0.30 0.12 0.00 -0.61 0.00 0.00 39.78 39.59 1ygw n ASN 81 CO 0.00 0.00 0.00 1.21 -2.62 0.00 0.00 177.26 175.85 1ygw n GLU 82 N -0.14 1.70 -0.04 3.52 2.13 -1.25 -3.26 120.64 123.31 1ygw n GLU 82 Ca 0.01 -0.96 0.02 0.00 0.66 0.00 0.00 57.16 56.89 1ygw n GLU 82 Cb 0.12 -1.27 -0.14 0.00 0.27 0.00 0.00 31.44 30.41 1ygw n GLU 82 CO 0.00 0.00 0.00 0.27 -0.41 0.00 0.00 177.13 176.99 1ygw n ASN 83 N 0.26 0.67 0.00 4.31 6.94 -1.26 -4.98 115.26 121.19 1ygw n ASN 83 Ca 0.09 0.00 0.00 0.00 -0.02 0.00 0.00 54.58 54.65 1ygw n ASN 83 Cb 0.26 1.48 0.00 0.00 -2.36 0.00 0.00 39.78 39.17 1ygw n ASN 83 CO 0.00 0.00 0.00 -0.46 -1.03 0.00 0.00 177.26 175.77 1ygw n ASN 84 N -2.36 0.00 -4.67 0.53 2.04 -1.20 -5.10 115.26 104.50 1ygw n ASN 84 Ca -0.14 0.00 -0.35 0.00 -0.44 0.00 0.00 54.58 53.65 1ygw n ASN 84 Cb 0.73 0.00 -0.09 0.00 -2.53 0.00 0.00 39.78 37.89 1ygw n ASN 84 CO 0.00 0.00 0.00 -1.10 -0.44 0.00 0.00 177.26 175.72 1ygw s GLN 85 N -0.26 3.53 0.01 -3.83 -0.21 -1.26 -4.93 119.66 112.71 1ygw s GLN 85 Ca 0.00 -0.36 -0.25 0.00 0.02 0.00 0.00 55.36 54.77 1ygw s GLN 85 Cb 0.00 -3.03 -0.05 0.00 1.00 0.00 0.00 33.01 30.93 1ygw s GLN 85 CO 0.00 0.48 0.77 -0.48 -2.12 0.00 0.00 175.29 173.95 1ygw s LEU 86 N -0.24 4.40 0.03 2.90 2.34 -1.26 -1.32 118.68 125.53 1ygw s LEU 86 Ca 0.07 1.40 -0.18 0.00 0.06 0.00 0.00 54.13 55.48 1ygw s LEU 86 Cb -0.12 -3.23 -0.21 0.00 -0.56 0.00 0.00 46.19 42.07 1ygw s LEU 86 CO 0.02 -0.05 1.16 0.00 -1.06 0.00 0.00 176.35 176.42 1ygw h ALA 87 N 6.10 0.13 0.00 1.48 0.00 2.91 -3.43 119.26 126.45 1ygw h ALA 87 Ca -0.43 -0.56 0.00 0.00 0.00 0.00 0.00 54.91 53.92 1ygw h ALA 87 Cb 1.20 0.02 0.00 0.00 0.00 0.00 0.00 17.79 19.01 1ygw h ALA 87 CO 0.73 0.41 0.00 0.41 0.00 0.00 0.00 179.25 180.79 1ygw n GLY 88 N 0.92 -0.58 2.97 0.00 0.00 -1.16 -4.19 105.19 103.16 1ygw n GLY 88 Ca -0.09 0.13 -0.08 0.00 0.00 0.00 0.00 46.02 45.98 1ygw n GLY 88 CO 0.00 0.00 0.00 0.14 0.00 0.00 0.00 173.32 173.46 1ygw s VAL 89 N -0.38 -0.67 0.58 1.61 1.01 -1.26 -4.02 120.40 117.27 1ygw s VAL 89 Ca 0.00 -0.42 -0.02 0.00 0.00 0.00 0.00 61.98 61.54 1ygw s VAL 89 Cb 0.00 -0.61 0.03 0.00 0.00 0.00 0.00 36.38 35.79 1ygw s VAL 89 CO 0.00 -0.28 0.84 0.27 0.00 0.00 0.00 175.10 175.93 1ygw s ILE 90 N 2.01 3.01 -0.05 2.22 -4.36 0.23 0.64 121.20 124.90 1ygw s ILE 90 Ca 0.14 -0.40 -0.30 0.00 -0.26 0.00 0.00 60.65 59.82 1ygw s ILE 90 Cb -0.11 -3.18 0.08 0.00 1.25 0.00 0.00 42.46 40.50 1ygw s ILE 90 CO -0.15 -0.15 0.72 0.28 0.24 0.00 0.00 174.94 175.88 1ygw s THR 91 N -2.89 0.00 -1.67 8.37 -1.32 0.22 -0.44 115.64 117.91 1ygw s THR 91 Ca 0.56 0.00 0.00 0.00 -1.21 0.00 0.00 61.69 61.04 1ygw s THR 91 Cb -0.10 -1.00 0.00 0.00 -1.51 0.00 0.00 72.50 69.89 1ygw s THR 91 CO 0.41 0.00 0.65 1.41 -2.21 0.00 0.00 174.62 174.89 1ygw n HIS 92 N 0.76 0.00 -1.50 9.09 8.25 -0.62 -2.45 115.22 128.76 1ygw n HIS 92 Ca -0.17 0.00 -0.17 0.00 -0.26 0.00 0.00 57.72 57.12 1ygw n HIS 92 Cb 0.58 -0.03 -0.15 0.00 1.12 0.00 0.00 29.99 31.51 1ygw n HIS 92 CO 0.00 0.00 0.00 2.41 0.64 0.00 0.00 176.34 179.39 1ygw n THR 93 N -0.30 0.00 -3.29 1.59 -1.04 -1.26 -2.80 114.28 107.19 1ygw n THR 93 Ca 0.00 -0.48 -0.22 0.00 -2.04 0.00 0.00 64.05 61.31 1ygw n THR 93 Cb 0.07 -0.86 -0.05 0.00 -1.82 0.00 0.00 70.33 67.67 1ygw n THR 93 CO 0.00 0.00 0.00 0.61 -0.64 0.00 0.00 175.07 175.04 1ygw n GLY 94 N 5.97 -0.18 0.05 3.41 0.00 -1.26 -4.61 105.19 108.57 1ygw n GLY 94 Ca 0.54 0.06 0.03 0.00 0.00 0.00 0.00 46.02 46.65 1ygw n GLY 94 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1ygw n ALA 95 N -2.63 0.94 -0.14 4.61 0.00 -1.12 -4.72 120.51 117.45 1ygw n ALA 95 Ca -0.00 0.06 0.00 0.00 0.00 0.00 0.00 53.44 53.50 1ygw n ALA 95 Cb 0.29 -1.03 0.00 0.00 0.00 0.00 0.00 19.45 18.71 1ygw n ALA 95 CO 0.00 0.00 0.00 0.45 0.00 0.00 0.00 177.50 177.95 1ygw n SER 96 N -1.71 -0.13 0.00 0.00 2.88 -1.26 -4.70 113.62 108.69 1ygw n SER 96 Ca -0.00 0.00 0.00 0.00 -1.33 0.00 0.00 58.87 57.54 1ygw n SER 96 Cb 0.05 -0.03 0.00 0.00 -0.75 0.00 0.00 64.21 63.48 1ygw n SER 96 CO 0.00 0.00 0.00 0.61 -1.23 0.00 0.00 175.04 174.42 1ygw n GLY 97 N -0.05 0.11 1.13 0.46 0.00 -1.26 -4.57 105.19 101.01 1ygw n GLY 97 Ca 0.00 -1.54 0.08 0.00 0.00 0.00 0.00 46.02 44.56 1ygw n GLY 97 CO 0.00 0.00 0.00 -2.01 0.00 0.00 0.00 173.32 171.31 1ygw n ASN 98 N 0.00 3.29 -4.81 1.61 4.05 -1.26 -4.93 115.26 113.21 1ygw n ASN 98 Ca 0.00 -2.12 -0.30 0.00 0.45 0.00 0.00 54.58 52.61 1ygw n ASN 98 Cb 0.00 -0.42 0.09 0.00 1.23 0.00 0.00 39.78 40.67 1ygw n ASN 98 CO 0.00 0.00 0.00 0.54 -3.05 0.00 0.00 177.26 174.75 1ygw s ASN 99 N -0.93 4.59 0.37 1.20 6.03 -1.26 -5.07 114.94 119.88 1ygw s ASN 99 Ca 0.38 1.33 0.08 0.00 -1.03 0.00 0.00 52.86 53.63 1ygw s ASN 99 Cb 0.22 -2.08 -0.06 0.00 -3.03 0.00 0.00 41.25 36.29 1ygw s ASN 99 CO 0.23 -1.91 0.03 -0.36 -2.03 0.00 0.00 177.10 173.07 1ygw s PHE 100 N -3.15 2.54 -0.28 1.54 0.08 -1.26 -4.51 117.98 112.94 1ygw s PHE 100 Ca 0.60 -0.52 -0.24 0.00 0.12 0.00 0.00 56.93 56.89 1ygw s PHE 100 Cb -0.14 -1.63 0.10 0.00 -0.57 0.00 0.00 43.02 40.77 1ygw s PHE 100 CO 0.54 0.43 0.87 0.14 -0.10 0.00 0.00 175.22 177.09 1ygw s VAL 101 N -2.59 0.00 0.08 -0.44 -7.23 -1.03 -4.88 120.40 104.32 1ygw s VAL 101 Ca 0.36 0.00 -0.36 0.00 -1.81 0.00 0.00 61.98 60.17 1ygw s VAL 101 Cb 0.03 -1.00 -0.16 0.00 0.56 0.00 0.00 36.38 35.81 1ygw s VAL 101 CO 0.19 0.00 1.43 -1.84 -0.31 0.00 0.00 175.10 174.58 1ygw n GLU 102 N 2.65 1.42 0.17 4.82 0.28 -1.25 0.72 120.64 129.45 1ygw n GLU 102 Ca -0.14 0.51 0.19 0.00 -0.16 0.00 0.00 57.16 57.56 1ygw n GLU 102 Cb 0.56 -2.20 0.78 0.00 1.43 0.00 0.00 31.44 32.01 1ygw n GLU 102 CO 0.00 0.00 0.00 0.00 -0.16 0.00 0.00 177.13 176.97