#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1ygw n ASP 3 N 5.04 0.04 -3.66 0.00 9.92 -1.26 -4.69 116.55 121.93 1ygw n ASP 3 Ca -0.14 -0.28 -0.29 0.00 -0.53 0.00 0.00 54.79 53.55 1ygw n ASP 3 Cb 0.52 0.16 -0.13 0.00 -0.64 0.00 0.00 41.12 41.03 1ygw n ASP 3 CO 0.00 0.00 0.00 -0.31 0.13 0.00 0.00 177.20 177.02 1ygw s TYR 4 N -0.16 1.63 -0.43 1.24 2.02 -1.24 -4.84 117.35 115.57 1ygw s TYR 4 Ca 0.00 -2.08 -0.15 0.00 -0.37 0.00 0.00 57.07 54.47 1ygw s TYR 4 Cb 0.00 -1.63 0.04 0.00 -0.40 0.00 0.00 41.96 39.97 1ygw s TYR 4 CO 0.00 -0.81 0.33 0.99 -1.57 0.00 0.00 175.55 174.49 1ygw s THR 5 N 0.81 5.18 -1.44 -0.71 2.01 -1.18 -2.83 115.64 117.48 1ygw s THR 5 Ca 0.16 -0.86 -0.10 0.00 0.31 0.00 0.00 61.69 61.20 1ygw s THR 5 Cb -0.23 -3.98 0.05 0.00 0.01 0.00 0.00 72.50 68.35 1ygw s THR 5 CO -0.06 -0.42 2.39 0.00 -0.69 0.00 0.00 174.62 175.84 1ygw n GLY 7 N 3.18 0.72 2.56 0.00 0.00 -1.26 -3.96 105.19 106.43 1ygw n GLY 7 Ca 0.59 -0.00 -0.19 0.00 0.00 0.00 0.00 46.02 46.42 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 1.57 2.70 -2.31 1.61 3.41 -1.26 -5.07 113.62 114.27 1ygw n SER 8 Ca 0.00 -3.20 -0.11 0.00 -0.26 0.00 0.00 58.87 55.30 1ygw n SER 8 Cb 0.00 -0.53 -0.03 0.00 -0.26 0.00 0.00 64.21 63.38 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 -0.14 -0.65 -2.66 4.04 3.02 -1.25 -5.00 115.26 112.61 1ygw n ASN 9 Ca 0.24 -2.27 -0.03 0.00 -0.03 0.00 0.00 54.58 52.49 1ygw n ASN 9 Cb 0.68 1.32 0.11 0.00 -0.61 0.00 0.00 39.78 41.28 1ygw n ASN 9 CO 0.00 0.00 0.00 0.00 -2.62 0.00 0.00 177.26 174.64 1ygw s TYR 11 N 0.04 2.60 1.39 0.00 -0.85 -1.13 -4.42 117.35 114.99 1ygw s TYR 11 Ca 0.21 -2.27 -0.23 0.00 -0.52 0.00 0.00 57.07 54.25 1ygw s TYR 11 Cb 0.29 -2.22 0.36 0.00 0.38 0.00 0.00 41.96 40.77 1ygw s TYR 11 CO -0.19 -0.90 0.98 -1.54 -1.52 0.00 0.00 175.55 172.37 1ygw s SER 12 N 1.31 -0.76 0.49 -0.18 1.04 -1.24 -3.64 113.70 110.70 1ygw s SER 12 Ca 0.10 0.68 0.20 0.00 0.48 0.00 0.00 55.95 57.40 1ygw s SER 12 Cb -0.18 -0.92 1.06 0.00 0.10 0.00 0.00 66.02 66.08 1ygw s SER 12 CO -0.17 -5.16 1.54 0.77 0.98 0.00 0.00 173.24 171.20 1ygw h SER 13 N -3.29 0.00 0.92 7.02 4.64 -1.95 1.41 113.55 122.31 1ygw h SER 13 Ca -0.41 0.00 -0.22 0.00 -0.47 0.00 0.00 61.79 60.69 1ygw h SER 13 Cb 1.32 0.00 -0.03 0.00 -0.31 0.00 0.00 62.40 63.38 1ygw h SER 13 CO 0.26 0.00 -1.08 -1.28 -0.87 0.00 0.00 176.83 173.86 1ygw h SER 14 N 0.00 0.05 0.20 4.97 0.87 -1.95 -2.94 113.55 114.75 1ygw h SER 14 Ca 0.00 -0.06 -0.35 0.00 -1.23 0.00 0.00 61.79 60.16 1ygw h SER 14 Cb 0.70 -0.02 0.02 0.00 -0.44 0.00 0.00 62.40 62.66 1ygw h SER 14 CO 0.00 1.04 -1.69 0.44 -0.53 0.00 0.00 176.83 176.09 1ygw h ASP 15 N 0.01 0.67 -0.19 6.23 5.19 0.16 -3.35 116.42 125.14 1ygw h ASP 15 Ca -0.04 -0.94 0.05 0.00 -0.62 0.00 0.00 57.03 55.48 1ygw h ASP 15 Cb 1.81 -0.22 -0.05 0.00 0.18 0.00 0.00 39.33 41.05 1ygw h ASP 15 CO 0.13 1.77 -0.11 0.58 -3.12 0.00 0.00 179.24 178.50 1ygw h VAL 16 N 0.11 0.66 -0.81 -1.35 2.07 -1.00 -2.17 116.25 113.76 1ygw h VAL 16 Ca -0.33 0.00 0.12 0.00 0.82 0.00 0.00 66.70 67.31 1ygw h VAL 16 Cb 2.11 0.66 -0.13 0.00 -1.52 0.00 0.00 31.29 32.41 1ygw h VAL 16 CO 0.20 0.00 -0.33 -0.24 0.02 0.00 0.00 177.57 177.22 1ygw n SER 17 N -5.27 -0.55 -0.20 0.57 2.88 -1.11 0.17 113.62 110.11 1ygw n SER 17 Ca -0.02 1.42 -0.02 0.00 -1.33 0.00 0.00 58.87 58.92 1ygw n SER 17 Cb 0.18 -0.31 0.05 0.00 -0.75 0.00 0.00 64.21 63.38 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 0.36 -0.79 2.46 2.02 -1.55 0.72 112.91 116.14 1ygw h THR 18 Ca 0.27 0.00 -0.01 0.00 0.77 0.00 0.00 66.41 67.44 1ygw h THR 18 Cb 0.47 0.36 -0.04 0.00 -1.74 0.00 0.00 68.15 67.21 1ygw h THR 18 CO -0.80 0.00 0.47 0.00 0.37 0.00 0.00 175.52 175.56 1ygw h ALA 19 N 1.53 1.00 0.95 6.16 0.00 0.17 -2.98 119.26 126.09 1ygw h ALA 19 Ca 0.29 -0.10 -0.05 0.00 0.00 0.00 0.00 54.91 55.05 1ygw h ALA 19 Cb 0.46 -0.32 0.01 0.00 0.00 0.00 0.00 17.79 17.94 1ygw h ALA 19 CO -0.63 0.48 -0.46 1.96 0.00 0.00 0.00 179.25 180.60 1ygw h GLN 20 N 1.08 -1.23 -0.81 0.00 4.20 0.28 -2.04 115.11 116.59 1ygw h GLN 20 Ca 0.28 0.08 0.32 0.00 0.06 0.00 0.00 58.65 59.40 1ygw h GLN 20 Cb -0.03 0.28 -0.13 0.00 0.30 0.00 0.00 27.48 27.90 1ygw h GLN 20 CO -0.05 -0.82 0.46 0.00 -0.67 0.00 0.00 178.83 177.75 1ygw n ALA 21 N -2.65 0.83 0.19 3.87 0.00 0.21 0.20 120.51 123.16 1ygw n ALA 21 Ca -0.16 0.74 -0.12 0.00 0.00 0.00 0.00 53.44 53.90 1ygw n ALA 21 Cb 0.50 -0.77 -0.07 0.00 0.00 0.00 0.00 19.45 19.12 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 1.43 -0.53 -0.37 0.00 0.00 -1.30 -1.86 119.26 116.63 1ygw h ALA 22 Ca 0.64 -0.18 0.05 0.00 0.00 0.00 0.00 54.91 55.42 1ygw h ALA 22 Cb 1.78 0.20 -0.05 0.00 0.00 0.00 0.00 17.79 19.73 1ygw h ALA 22 CO -0.53 -0.57 0.09 0.78 0.00 0.00 0.00 179.25 179.03 1ygw h GLY 23 N -0.99 0.45 0.12 0.00 0.00 0.30 -1.70 103.07 101.26 1ygw h GLY 23 Ca -0.05 -0.04 -0.00 0.00 0.00 0.00 0.00 47.33 47.24 1ygw h GLY 23 CO 0.09 -0.01 -0.17 -1.82 0.00 0.00 0.00 176.54 174.63 1ygw h TYR 24 N 0.22 -0.46 -0.36 5.60 3.20 0.10 1.78 116.97 127.05 1ygw h TYR 24 Ca 0.18 0.01 0.03 0.00 3.14 0.00 0.00 58.73 62.09 1ygw h TYR 24 Cb 0.19 0.19 -0.05 0.00 1.54 0.00 0.00 36.73 38.60 1ygw h TYR 24 CO -0.18 -0.21 -0.25 -0.22 -1.64 0.00 0.00 178.16 175.67 1ygw h LYS 25 N -0.30 -0.04 -0.39 1.82 1.63 -1.25 3.72 116.57 121.76 1ygw h LYS 25 Ca -0.01 0.00 0.11 0.00 -0.85 0.00 0.00 60.65 59.90 1ygw h LYS 25 Cb 0.27 0.01 -0.02 0.00 -0.60 0.00 0.00 32.23 31.89 1ygw h LYS 25 CO -0.04 -0.03 0.31 1.25 -3.45 0.00 0.00 179.45 177.49 1ygw h LEU 26 N -0.04 0.00 0.10 5.20 5.85 -1.24 -0.26 115.31 124.93 1ygw h LEU 26 Ca 0.06 0.00 -0.00 0.00 0.84 0.00 0.00 57.88 58.77 1ygw h LEU 26 Cb 0.19 0.00 0.00 0.00 0.37 0.00 0.00 40.66 41.22 1ygw h LEU 26 CO -0.36 0.00 -0.05 -0.74 -0.34 0.00 0.00 178.44 176.95 1ygw h HIS 27 N 0.00 -0.13 -0.29 1.25 2.76 1.44 -0.10 115.15 120.09 1ygw h HIS 27 Ca 0.18 -0.00 0.09 0.00 -2.20 0.00 0.00 60.37 58.44 1ygw h HIS 27 Cb 0.80 0.04 -0.01 0.00 1.55 0.00 0.00 27.41 29.79 1ygw h HIS 27 CO 0.00 0.39 0.30 0.93 -1.30 0.00 0.00 177.93 178.25 1ygw h GLU 28 N -0.79 0.00 0.00 5.26 5.08 0.75 1.27 114.58 126.15 1ygw h GLU 28 Ca -0.01 0.00 0.00 0.00 -1.00 0.00 0.00 59.36 58.35 1ygw h GLU 28 Cb 0.57 0.00 0.00 0.00 0.50 0.00 0.00 28.75 29.82 1ygw h GLU 28 CO 0.02 0.00 -0.21 -0.25 -1.00 0.00 0.00 179.01 177.57 1ygw n ASP 29 N -3.86 0.56 -0.67 1.42 9.92 -0.23 -4.91 116.55 118.77 1ygw n ASP 29 Ca 0.04 0.35 -0.08 0.00 -0.53 0.00 0.00 54.79 54.57 1ygw n ASP 29 Cb 0.45 -0.37 -0.03 0.00 -0.64 0.00 0.00 41.12 40.53 1ygw n ASP 29 CO 0.00 0.00 0.00 0.61 0.13 0.00 0.00 177.20 177.94 1ygw n GLY 30 N 1.38 0.89 3.88 0.44 0.00 0.44 -5.01 105.19 107.20 1ygw n GLY 30 Ca 0.05 -0.65 -0.21 0.00 0.00 0.00 0.00 46.02 45.22 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 -2.92 2.56 0.13 1.61 0.41 -0.09 -5.02 118.70 115.39 1ygw s GLU 31 Ca 0.00 -1.50 0.05 0.00 -0.41 0.00 0.00 54.97 53.10 1ygw s GLU 31 Cb 0.00 -2.40 -0.04 0.00 -1.78 0.00 0.00 34.13 29.91 1ygw s GLU 31 CO 0.00 -0.16 -0.11 0.95 -0.49 0.00 0.00 175.26 175.45 1ygw s THR 32 N -2.45 1.14 -0.08 3.63 -4.23 -1.25 -4.18 115.64 108.22 1ygw s THR 32 Ca 0.48 -1.89 -0.30 0.00 -1.18 0.00 0.00 61.69 58.80 1ygw s THR 32 Cb -0.04 -1.66 -0.04 0.00 1.34 0.00 0.00 72.50 72.11 1ygw s THR 32 CO 0.28 -0.64 1.35 0.68 -0.54 0.00 0.00 174.62 175.76 1ygw s VAL 33 N -2.87 3.99 -0.65 2.29 -7.23 0.24 -4.87 120.40 111.30 1ygw s VAL 33 Ca 0.12 1.28 -0.34 0.00 -1.81 0.00 0.00 61.98 61.24 1ygw s VAL 33 Cb -0.00 -3.83 -0.16 0.00 0.56 0.00 0.00 36.38 32.95 1ygw s VAL 33 CO 0.01 -0.06 2.42 0.61 -0.31 0.00 0.00 175.10 177.77 1ygw n GLY 34 N 3.66 -0.06 0.00 2.32 0.00 0.80 -1.48 105.19 110.43 1ygw n GLY 34 Ca 0.14 1.00 0.00 0.00 0.00 0.00 0.00 46.02 47.16 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 10.79 0.00 -0.21 1.61 7.64 -1.25 -3.71 113.62 128.49 1ygw n SER 35 Ca 0.52 0.00 0.00 0.00 1.01 0.00 0.00 58.87 60.40 1ygw n SER 35 Cb 0.16 0.00 0.00 0.00 -1.01 0.00 0.00 64.21 63.36 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 0.00 0.00 -1.70 6.43 4.13 -0.55 -2.14 115.26 121.43 1ygw n ASN 36 Ca 0.00 -0.21 -0.17 0.00 1.68 0.00 0.00 54.58 55.88 1ygw n ASN 36 Cb 0.00 0.00 0.12 0.00 -1.54 0.00 0.00 39.78 38.36 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 -0.37 4.31 -4.89 6.41 3.41 -1.26 -4.35 113.62 116.89 1ygw n SER 37 Ca 0.00 -3.78 -0.34 0.00 -0.26 0.00 0.00 58.87 54.49 1ygw n SER 37 Cb 0.00 -0.61 -0.05 0.00 -0.26 0.00 0.00 64.21 63.29 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 -3.49 3.57 0.00 7.33 1.51 -1.26 -3.95 117.35 121.06 1ygw s TYR 38 Ca 0.51 0.54 0.00 0.00 -1.01 0.00 0.00 57.07 57.11 1ygw s TYR 38 Cb 0.43 -1.97 0.00 0.00 -0.11 0.00 0.00 41.96 40.31 1ygw s TYR 38 CO 0.01 0.61 0.00 -0.35 -1.11 0.00 0.00 175.55 174.71 1ygw n PRO 39 N 1.07 -0.41 0.00 -1.71 -0.04 -1.26 0.79 135.00 133.45 1ygw n PRO 39 Ca -0.11 0.00 0.00 0.00 -0.04 0.00 0.00 63.50 63.35 1ygw n PRO 39 Cb 0.53 0.00 0.00 0.00 -0.04 0.00 0.00 33.50 33.99 1ygw n PRO 39 CO 0.00 0.00 0.00 -2.39 -0.04 0.00 0.00 175.50 173.07 1ygw n HIS 40 N -2.12 0.00 -0.76 0.54 1.44 -1.04 -4.86 115.22 108.41 1ygw n HIS 40 Ca 0.00 0.00 -0.34 0.00 -2.01 0.00 0.00 57.72 55.37 1ygw n HIS 40 Cb 0.00 0.00 0.13 0.00 0.12 0.00 0.00 29.99 30.24 1ygw n HIS 40 CO 0.00 0.00 0.00 1.17 -2.81 0.00 0.00 176.34 174.70 1ygw n LYS 41 N -0.05 -1.11 -0.19 -1.40 4.81 -1.26 0.54 118.16 119.49 1ygw n LYS 41 Ca 0.00 -0.31 0.00 0.00 -0.87 0.00 0.00 58.31 57.13 1ygw n LYS 41 Cb 0.00 -1.54 0.00 0.00 0.02 0.00 0.00 35.03 33.51 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 -4.11 0.00 0.00 5.64 4.19 0.32 -4.11 117.16 119.10 1ygw n TYR 42 Ca 0.00 0.00 0.00 0.00 3.31 0.00 0.00 57.90 61.21 1ygw n TYR 42 Cb 0.64 0.13 0.00 0.00 0.49 0.00 0.00 39.34 40.61 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 0.00 0.00 -4.18 2.98 3.02 -1.26 -4.66 115.26 111.16 1ygw n ASN 43 Ca 0.00 0.00 -0.35 0.00 -0.03 0.00 0.00 54.58 54.20 1ygw n ASN 43 Cb 0.52 0.00 0.11 0.00 -0.61 0.00 0.00 39.78 39.81 1ygw n ASN 43 CO 0.00 0.00 0.00 -0.46 -2.62 0.00 0.00 177.26 174.18 1ygw n ASN 44 N 0.00 -2.78 0.00 6.41 6.94 -1.26 -4.87 115.26 119.71 1ygw n ASN 44 Ca 0.00 -0.03 0.00 0.00 -0.02 0.00 0.00 54.58 54.53 1ygw n ASN 44 Cb 0.00 -0.82 0.00 0.00 -2.36 0.00 0.00 39.78 36.60 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 -3.95 0.00 0.32 -2.53 4.02 -1.26 -4.94 117.16 108.82 1ygw n TYR 45 Ca 0.00 0.00 0.07 0.00 -0.01 0.00 0.00 57.90 57.96 1ygw n TYR 45 Cb 0.66 0.00 0.37 0.00 -0.02 0.00 0.00 39.34 40.35 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 -1.94 -3.41 114.58 112.90 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 -1.38 0.65 3.75 -3.84 0.00 -1.26 -5.13 105.19 97.98 1ygw n GLY 47 Ca -0.00 -0.47 -0.35 0.00 0.00 0.00 0.00 46.02 45.19 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 -0.30 3.42 -1.22 1.61 0.08 -1.26 -5.02 117.98 115.30 1ygw s PHE 48 Ca 0.00 0.34 -0.08 0.00 0.12 0.00 0.00 56.93 57.30 1ygw s PHE 48 Cb 0.00 -2.07 0.21 0.00 -0.57 0.00 0.00 43.02 40.58 1ygw s PHE 48 CO 0.00 0.40 1.72 -0.25 -0.10 0.00 0.00 175.22 176.99 1ygw n ASP 49 N 3.05 5.45 -4.57 1.36 8.00 -1.26 -4.91 116.55 123.66 1ygw n ASP 49 Ca -0.17 -3.17 -0.42 0.00 0.71 0.00 0.00 54.79 51.73 1ygw n ASP 49 Cb 0.53 -1.43 -0.03 0.00 -0.02 0.00 0.00 41.12 40.17 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 -0.36 2.49 -0.33 1.24 0.08 -1.26 -4.85 117.98 114.99 1ygw s PHE 50 Ca 0.37 0.35 0.00 0.00 0.12 0.00 0.00 56.93 57.78 1ygw s PHE 50 Cb 0.07 -4.51 0.00 0.00 -0.57 0.00 0.00 43.02 38.01 1ygw s PHE 50 CO 0.03 -1.74 0.65 -1.13 -0.10 0.00 0.00 175.22 172.92 1ygw n SER 51 N 8.82 1.81 -4.42 1.36 3.41 -1.26 -4.73 113.62 118.61 1ygw n SER 51 Ca 0.08 -1.55 -0.21 0.00 -0.26 0.00 0.00 58.87 56.93 1ygw n SER 51 Cb 0.49 -0.39 -0.10 0.00 -0.26 0.00 0.00 64.21 63.95 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 -0.18 1.93 0.33 -3.33 -7.23 -1.26 -5.08 120.40 105.59 1ygw s VAL 52 Ca 0.00 -2.23 -0.09 0.00 -1.81 0.00 0.00 61.98 57.84 1ygw s VAL 52 Cb 0.00 -2.29 -0.07 0.00 0.56 0.00 0.00 36.38 34.59 1ygw s VAL 52 CO 0.00 -0.42 0.67 -0.44 -0.31 0.00 0.00 175.10 174.60 1ygw s SER 53 N -3.43 6.55 0.77 4.85 0.01 -1.26 -5.06 113.70 116.13 1ygw s SER 53 Ca 0.27 1.00 -0.09 0.00 1.31 0.00 0.00 55.95 58.44 1ygw s SER 53 Cb -0.00 -2.27 0.09 0.00 0.21 0.00 0.00 66.02 64.05 1ygw s SER 53 CO 0.11 -0.27 1.11 -0.94 0.41 0.00 0.00 173.24 173.66 1ygw s SER 54 N -2.92 4.49 0.69 2.44 1.04 -1.26 -4.57 113.70 113.61 1ygw s SER 54 Ca 0.49 0.50 -0.11 0.00 0.48 0.00 0.00 55.95 57.31 1ygw s SER 54 Cb -0.11 -1.02 0.00 0.00 0.10 0.00 0.00 66.02 65.00 1ygw s SER 54 CO 0.27 -1.85 1.06 -2.16 0.98 0.00 0.00 173.24 171.55 1ygw s PRO 55 N -5.43 2.96 -0.14 4.02 0.04 -1.26 -4.85 135.00 130.34 1ygw s PRO 55 Ca 0.63 0.97 -0.12 0.00 0.04 0.00 0.00 61.00 62.52 1ygw s PRO 55 Cb -0.10 -1.99 -0.05 0.00 0.04 0.00 0.00 34.50 32.40 1ygw s PRO 55 CO 0.47 -1.08 0.24 0.71 0.04 0.00 0.00 177.00 177.38 1ygw s TYR 56 N -3.01 3.52 -0.13 0.56 2.02 -1.25 -3.82 117.35 115.25 1ygw s TYR 56 Ca 0.58 0.59 -0.01 0.00 -0.37 0.00 0.00 57.07 57.86 1ygw s TYR 56 Cb -0.14 -2.21 -0.02 0.00 -0.40 0.00 0.00 41.96 39.20 1ygw s TYR 56 CO 0.54 0.42 -0.11 0.71 -1.57 0.00 0.00 175.55 175.54 1ygw s TYR 57 N -0.12 2.85 -0.03 2.71 2.02 1.81 -0.52 117.35 126.07 1ygw s TYR 57 Ca 0.15 -0.57 -0.08 0.00 -0.37 0.00 0.00 57.07 56.20 1ygw s TYR 57 Cb -0.13 -1.86 -0.05 0.00 -0.40 0.00 0.00 41.96 39.52 1ygw s TYR 57 CO 0.04 -0.17 0.26 -1.83 -1.57 0.00 0.00 175.55 172.28 1ygw s GLU 58 N 0.33 3.61 -0.05 -0.62 4.04 0.19 0.30 118.70 126.50 1ygw s GLU 58 Ca -0.09 0.01 -0.24 0.00 0.04 0.00 0.00 54.97 54.69 1ygw s GLU 58 Cb -0.16 -3.13 0.05 0.00 0.02 0.00 0.00 34.13 30.91 1ygw s GLU 58 CO 0.05 0.69 0.52 -0.46 -1.84 0.00 0.00 175.26 174.22 1ygw s TRP 59 N -1.19 -0.47 0.46 4.83 -0.11 0.45 -2.50 118.94 120.41 1ygw s TRP 59 Ca 0.24 0.83 -0.21 0.00 1.22 0.00 0.00 56.10 58.17 1ygw s TRP 59 Cb -0.14 0.27 -0.09 0.00 -1.50 0.00 0.00 33.47 32.02 1ygw s TRP 59 CO 0.12 -0.50 1.04 -1.25 -4.62 0.00 0.00 176.95 171.75 1ygw s PRO 60 N -1.11 3.91 -0.24 5.86 0.04 -1.26 0.53 135.00 142.73 1ygw s PRO 60 Ca -0.11 1.41 0.01 0.00 0.04 0.00 0.00 61.00 62.35 1ygw s PRO 60 Cb -0.02 -2.23 0.04 0.00 0.04 0.00 0.00 34.50 32.33 1ygw s PRO 60 CO 0.07 -0.34 -0.12 -1.50 0.04 0.00 0.00 177.00 175.15 1ygw s ILE 61 N -1.88 2.34 -0.32 0.56 2.07 -1.14 -4.56 121.20 118.27 1ygw s ILE 61 Ca 0.64 -1.32 -0.26 0.00 -1.41 0.00 0.00 60.65 58.30 1ygw s ILE 61 Cb -0.18 -2.24 0.01 0.00 0.13 0.00 0.00 42.46 40.18 1ygw s ILE 61 CO 0.22 0.16 0.93 -0.76 -1.91 0.00 0.00 174.94 173.58 1ygw s LEU 62 N 1.20 4.02 0.33 8.50 1.43 -1.26 -4.69 118.68 128.21 1ygw s LEU 62 Ca -0.03 0.82 0.16 0.00 -1.03 0.00 0.00 54.13 54.05 1ygw s LEU 62 Cb -0.18 -3.30 0.88 0.00 0.03 0.00 0.00 46.19 43.63 1ygw s LEU 62 CO -0.07 -0.76 1.43 -1.54 0.23 0.00 0.00 176.35 175.64 1ygw n SER 63 N 6.55 0.42 0.08 2.29 3.41 -1.26 0.20 113.62 125.31 1ygw n SER 63 Ca 0.08 0.63 0.13 0.00 -0.26 0.00 0.00 58.87 59.44 1ygw n SER 63 Cb 0.48 -0.61 0.30 0.00 -0.26 0.00 0.00 64.21 64.11 1ygw n SER 63 CO 0.00 0.00 0.00 -1.20 -0.16 0.00 0.00 175.04 173.68 1ygw n SER 64 N -2.14 0.74 -0.15 4.04 7.64 -1.26 -4.93 113.62 117.56 1ygw n SER 64 Ca -0.01 0.35 0.00 0.00 1.01 0.00 0.00 58.87 60.21 1ygw n SER 64 Cb 0.23 -0.32 0.00 0.00 -1.01 0.00 0.00 64.21 63.11 1ygw n SER 64 CO 0.00 0.00 0.00 0.61 -3.01 0.00 0.00 175.04 172.64 1ygw n GLY 65 N 1.33 0.71 0.95 0.23 0.00 0.55 -5.07 105.19 103.89 1ygw n GLY 65 Ca 0.05 -0.72 -0.06 0.00 0.00 0.00 0.00 46.02 45.28 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 1.60 1.34 -4.21 1.61 8.00 -1.25 -4.98 116.55 118.67 1ygw n ASP 66 Ca 0.00 -1.46 -0.35 0.00 0.71 0.00 0.00 54.79 53.69 1ygw n ASP 66 Cb 0.44 -0.02 -0.14 0.00 -0.02 0.00 0.00 41.12 41.38 1ygw n ASP 66 CO 0.00 0.00 0.00 -0.69 -0.39 0.00 0.00 177.20 176.12 1ygw s VAL 67 N -0.59 2.98 1.00 2.53 1.01 -1.26 -4.30 120.40 121.76 1ygw s VAL 67 Ca 0.09 -1.06 -0.22 0.00 0.00 0.00 0.00 61.98 60.78 1ygw s VAL 67 Cb -0.01 -2.55 -0.17 0.00 0.00 0.00 0.00 36.38 33.65 1ygw s VAL 67 CO 0.05 0.14 -1.16 0.00 0.00 0.00 0.00 175.10 174.13 1ygw n TYR 68 N 4.67 -3.39 0.27 5.22 9.36 -1.26 -4.92 117.16 127.11 1ygw n TYR 68 Ca -0.16 0.30 0.03 0.00 3.32 0.00 0.00 57.90 61.39 1ygw n TYR 68 Cb 0.46 -1.41 -0.03 0.00 -0.63 0.00 0.00 39.34 37.74 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 3.49 0.40 0.00 2.98 3.41 -1.26 -4.93 113.62 117.71 1ygw n SER 69 Ca -0.02 -0.70 0.00 0.00 -0.26 0.00 0.00 58.87 57.89 1ygw n SER 69 Cb 0.65 0.90 0.00 0.00 -0.26 0.00 0.00 64.21 65.51 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 1.06 1.07 7.00 5.00 0.00 -1.24 -0.14 105.19 117.93 1ygw n GLY 70 Ca 0.01 -2.29 0.00 0.00 0.00 0.00 0.00 46.02 43.75 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 -1.06 0.70 3.50 -0.02 0.00 -0.91 -4.53 105.19 102.87 1ygw n GLY 71 Ca 0.00 -0.83 -0.43 0.00 0.00 0.00 0.00 46.02 44.76 1ygw n GLY 71 CO 0.00 0.00 0.00 -0.56 0.00 0.00 0.00 173.32 172.76 1ygw s SER 72 N -4.00 6.31 0.00 1.61 0.01 -1.26 -4.64 113.70 111.73 1ygw s SER 72 Ca 0.00 -0.52 0.23 0.00 1.31 0.00 0.00 55.95 56.97 1ygw s SER 72 Cb 0.00 -2.37 1.23 0.00 0.21 0.00 0.00 66.02 65.09 1ygw s SER 72 CO 0.00 -1.04 1.76 -0.81 0.41 0.00 0.00 173.24 173.57 1ygw n PRO 73 N 6.82 0.43 0.00 12.44 -0.04 -1.26 -4.97 135.00 148.43 1ygw n PRO 73 Ca -0.01 0.05 0.00 0.00 -0.04 0.00 0.00 63.50 63.50 1ygw n PRO 73 Cb 0.47 -1.50 0.00 0.00 -0.04 0.00 0.00 33.50 32.43 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 0.62 1.52 0.65 0.55 0.00 -1.26 -4.70 105.19 102.57 1ygw n GLY 74 Ca 0.13 -0.87 0.00 0.00 0.00 0.00 0.00 46.02 45.28 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 -0.92 2.24 -1.79 4.61 0.00 -1.26 -4.74 120.51 118.65 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 -0.51 0.00 0.00 0.00 177.50 176.99 1ygw s ASP 76 N -3.57 6.44 -0.07 0.00 1.01 -1.26 -1.69 116.67 117.53 1ygw s ASP 76 Ca 0.00 2.84 -0.19 0.00 0.71 0.00 0.00 52.55 55.90 1ygw s ASP 76 Cb 0.00 -2.61 0.04 0.00 1.01 0.00 0.00 42.92 41.36 1ygw s ASP 76 CO 0.00 -0.90 0.45 -0.13 0.21 0.00 0.00 175.17 174.80 1ygw s ARG 77 N 0.37 0.73 -0.09 8.23 1.81 0.09 -2.88 118.95 127.21 1ygw s ARG 77 Ca 0.68 0.18 0.02 0.00 -1.72 0.00 0.00 55.73 54.88 1ygw s ARG 77 Cb -0.47 0.34 -0.02 0.00 -0.45 0.00 0.00 34.95 34.35 1ygw s ARG 77 CO 0.39 -0.18 -0.13 0.14 -0.68 0.00 0.00 175.30 174.84 1ygw s VAL 78 N -0.82 3.11 -0.08 3.52 -7.23 2.07 -0.93 120.40 120.04 1ygw s VAL 78 Ca -0.09 -0.68 0.01 0.00 -1.81 0.00 0.00 61.98 59.41 1ygw s VAL 78 Cb -0.03 -2.26 -0.03 0.00 0.56 0.00 0.00 36.38 34.62 1ygw s VAL 78 CO 0.05 0.56 -0.09 -0.69 -0.31 0.00 0.00 175.10 174.62 1ygw s VAL 79 N -0.23 3.50 0.00 1.32 1.01 -1.25 0.17 120.40 124.91 1ygw s VAL 79 Ca 0.01 -0.54 0.00 0.00 0.00 0.00 0.00 61.98 61.45 1ygw s VAL 79 Cb -0.13 -2.43 0.00 0.00 0.00 0.00 0.00 36.38 33.82 1ygw s VAL 79 CO 0.03 0.58 0.00 2.22 0.00 0.00 0.00 175.10 177.93 1ygw n PHE 80 N 2.51 0.00 -3.33 5.22 -1.74 0.87 0.77 117.46 121.76 1ygw n PHE 80 Ca -0.18 0.00 0.00 0.00 -0.56 0.00 0.00 57.45 56.71 1ygw n PHE 80 Cb 0.53 0.00 0.00 0.00 1.52 0.00 0.00 39.48 41.53 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 0.00 -1.28 5.98 3.02 -1.24 0.49 115.26 122.22 1ygw n ASN 81 Ca 0.00 -0.40 0.06 0.00 -0.03 0.00 0.00 54.58 54.21 1ygw n ASN 81 Cb 0.00 0.00 0.26 0.00 -0.61 0.00 0.00 39.78 39.43 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 0.00 3.19 -0.07 3.52 2.13 -1.25 -3.74 120.64 124.42 1ygw n GLU 82 Ca 0.00 -2.01 -0.07 0.00 0.66 0.00 0.00 57.16 55.73 1ygw n GLU 82 Cb 0.00 -1.83 -0.12 0.00 0.27 0.00 0.00 31.44 29.76 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 0.57 1.20 0.00 4.31 6.94 -1.26 -5.00 115.26 122.03 1ygw n ASN 83 Ca 0.18 0.00 0.00 0.00 -0.02 0.00 0.00 54.58 54.74 1ygw n ASN 83 Cb 0.75 0.89 0.00 0.00 -2.36 0.00 0.00 39.78 39.06 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 -2.56 0.00 -3.81 0.53 2.04 -1.24 -5.12 115.26 105.09 1ygw n ASN 84 Ca -0.25 0.00 -0.15 0.00 -0.44 0.00 0.00 54.58 53.74 1ygw n ASN 84 Cb 0.99 0.00 0.07 0.00 -2.53 0.00 0.00 39.78 38.32 1ygw n ASN 84 CO 0.00 0.00 0.00 0.00 -0.44 0.00 0.00 177.26 176.82 1ygw n GLN 85 N -0.95 0.27 -4.46 -3.83 6.02 -1.26 -4.93 117.38 108.23 1ygw n GLN 85 Ca 0.00 -1.93 -0.26 0.00 -0.01 0.00 0.00 57.00 54.80 1ygw n GLN 85 Cb 0.00 -0.38 -0.17 0.00 1.02 0.00 0.00 30.24 30.71 1ygw n GLN 85 CO 0.00 0.00 0.00 -0.48 -1.01 0.00 0.00 177.06 175.57 1ygw s LEU 86 N 0.00 1.62 0.09 1.08 2.34 -1.26 -3.71 118.68 118.83 1ygw s LEU 86 Ca 0.44 -0.35 -0.15 0.00 0.06 0.00 0.00 54.13 54.14 1ygw s LEU 86 Cb -0.03 -0.93 -0.14 0.00 -0.56 0.00 0.00 46.19 44.53 1ygw s LEU 86 CO 0.29 0.01 1.33 0.00 -1.06 0.00 0.00 176.35 176.92 1ygw h ALA 87 N 7.29 0.33 0.00 1.48 0.00 2.82 -3.44 119.26 127.74 1ygw h ALA 87 Ca -0.30 -0.51 0.00 0.00 0.00 0.00 0.00 54.91 54.10 1ygw h ALA 87 Cb 1.18 -0.04 0.00 0.00 0.00 0.00 0.00 17.79 18.93 1ygw h ALA 87 CO 0.47 0.53 0.00 0.41 0.00 0.00 0.00 179.25 180.66 1ygw n GLY 88 N 0.52 -0.67 2.86 0.00 0.00 -1.14 -4.35 105.19 102.41 1ygw n GLY 88 Ca -0.06 -0.04 -0.12 0.00 0.00 0.00 0.00 46.02 45.79 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 -2.07 -0.50 0.61 1.61 1.01 -1.26 -3.93 120.40 115.87 1ygw s VAL 89 Ca 0.00 -0.68 -0.05 0.00 0.00 0.00 0.00 61.98 61.25 1ygw s VAL 89 Cb 0.00 -0.62 0.02 0.00 0.00 0.00 0.00 36.38 35.78 1ygw s VAL 89 CO 0.00 -0.43 0.91 0.27 0.00 0.00 0.00 175.10 175.85 1ygw s ILE 90 N 1.73 3.20 -0.08 2.22 -4.36 -0.11 0.66 121.20 124.46 1ygw s ILE 90 Ca 0.15 -0.17 -0.30 0.00 -0.26 0.00 0.00 60.65 60.07 1ygw s ILE 90 Cb -0.13 -3.29 0.09 0.00 1.25 0.00 0.00 42.46 40.39 1ygw s ILE 90 CO -0.10 -0.28 0.79 0.28 0.24 0.00 0.00 174.94 175.87 1ygw s THR 91 N -3.01 0.00 -1.81 8.37 -1.32 0.13 -0.73 115.64 117.27 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 -0.11 -1.00 0.00 0.00 -1.51 0.00 0.00 72.50 69.88 1ygw s THR 91 CO 0.44 0.00 0.70 1.41 -2.21 0.00 0.00 174.62 174.96 1ygw n HIS 92 N 0.77 0.00 -1.50 9.09 8.25 -0.68 -2.44 115.22 128.71 1ygw n HIS 92 Ca -0.16 0.00 -0.18 0.00 -0.26 0.00 0.00 57.72 57.12 1ygw n HIS 92 Cb 0.58 -0.01 -0.17 0.00 1.12 0.00 0.00 29.99 31.50 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 -0.38 0.00 -3.25 1.59 -1.04 -1.26 -2.61 114.28 107.33 1ygw n THR 93 Ca 0.00 -0.49 -0.22 0.00 -2.04 0.00 0.00 64.05 61.30 1ygw n THR 93 Cb 0.04 -0.69 -0.05 0.00 -1.82 0.00 0.00 70.33 67.81 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 5.91 -0.18 0.04 3.41 0.00 -1.26 -4.61 105.19 108.49 1ygw n GLY 94 Ca 0.58 0.05 0.03 0.00 0.00 0.00 0.00 46.02 46.68 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 -2.58 1.02 -0.19 4.61 0.00 -1.07 -4.74 120.51 117.56 1ygw n ALA 95 Ca 0.01 0.05 0.00 0.00 0.00 0.00 0.00 53.44 53.49 1ygw n ALA 95 Cb 0.28 -1.08 0.00 0.00 0.00 0.00 0.00 19.45 18.65 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 -1.69 -0.18 0.00 0.00 2.88 -1.26 -4.71 113.62 108.66 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 0.01 -0.05 0.00 0.00 -0.75 0.00 0.00 64.21 63.43 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 -0.08 0.09 0.98 0.46 0.00 -1.26 -4.55 105.19 100.83 1ygw n GLY 97 Ca 0.00 -1.56 0.10 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 2.87 -4.76 1.61 4.05 -1.26 -4.94 115.26 112.83 1ygw n ASN 98 Ca 0.00 -1.95 -0.31 0.00 0.45 0.00 0.00 54.58 52.78 1ygw n ASN 98 Cb 0.00 -0.30 0.10 0.00 1.23 0.00 0.00 39.78 40.81 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 -1.22 4.32 0.37 1.20 6.03 -1.26 -5.04 114.94 119.34 1ygw s ASN 99 Ca 0.37 1.71 0.08 0.00 -1.03 0.00 0.00 52.86 53.99 1ygw s ASN 99 Cb 0.20 -2.42 -0.05 0.00 -3.03 0.00 0.00 41.25 35.95 1ygw s ASN 99 CO 0.27 -2.13 0.11 -0.36 -2.03 0.00 0.00 177.10 172.96 1ygw s PHE 100 N -2.93 2.61 -0.28 1.54 0.08 -1.26 -4.50 117.98 113.23 1ygw s PHE 100 Ca 0.61 -0.49 -0.20 0.00 0.12 0.00 0.00 56.93 56.98 1ygw s PHE 100 Cb -0.17 -1.71 0.10 0.00 -0.57 0.00 0.00 43.02 40.66 1ygw s PHE 100 CO 0.56 0.33 0.80 0.14 -0.10 0.00 0.00 175.22 176.95 1ygw s VAL 101 N -2.53 0.00 0.05 -0.44 -7.23 -1.02 -4.87 120.40 104.35 1ygw s VAL 101 Ca 0.38 0.00 -0.34 0.00 -1.81 0.00 0.00 61.98 60.21 1ygw s VAL 101 Cb 0.01 -1.00 -0.13 0.00 0.56 0.00 0.00 36.38 35.82 1ygw s VAL 101 CO 0.21 0.00 1.73 -1.84 -0.31 0.00 0.00 175.10 174.89 1ygw n GLU 102 N 3.50 2.18 0.00 4.82 0.28 -1.25 0.22 120.64 130.39 1ygw n GLU 102 Ca -0.17 0.79 0.00 0.00 -0.16 0.00 0.00 57.16 57.62 1ygw n GLU 102 Cb 0.57 -2.60 0.00 0.00 1.43 0.00 0.00 31.44 30.84 1ygw n GLU 102 CO 0.00 0.00 0.00 0.00 -0.16 0.00 0.00 177.13 176.97