#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1iyy n ASP 3 N 0.00 0.00 -4.07 0.00 -0.08 -1.17 -4.53 116.55 106.69 1iyy n ASP 3 Ca 0.00 -0.52 -0.32 0.00 -1.51 0.00 0.00 54.79 52.43 1iyy n ASP 3 Cb 0.00 -0.14 -0.15 0.00 2.34 0.00 0.00 41.12 43.17 1iyy n ASP 3 CO 0.00 0.00 0.00 -0.31 0.12 0.00 0.00 177.20 177.01 1iyy s TYR 4 N -2.29 3.41 -0.02 -0.67 2.02 -1.18 -5.00 117.35 113.62 1iyy s TYR 4 Ca 0.36 -2.44 -0.03 0.00 -0.37 0.00 0.00 57.07 54.59 1iyy s TYR 4 Cb 0.20 -2.27 0.00 0.00 -0.40 0.00 0.00 41.96 39.50 1iyy s TYR 4 CO 0.39 -0.89 0.08 0.99 -1.57 0.00 0.00 175.55 174.55 1iyy s THR 5 N 1.07 0.03 -0.06 -0.71 2.01 -1.26 -2.63 115.64 114.10 1iyy s THR 5 Ca -0.03 -0.24 0.08 0.00 0.31 0.00 0.00 61.69 61.81 1iyy s THR 5 Cb -0.20 -0.19 0.13 0.00 0.01 0.00 0.00 72.50 72.24 1iyy s THR 5 CO -0.05 -0.13 1.02 0.00 -0.69 0.00 0.00 174.62 174.77 1iyy n GLY 7 N -0.82 -1.63 0.59 0.00 0.00 -1.26 -4.94 105.19 97.13 1iyy n GLY 7 Ca 0.07 0.59 0.06 0.00 0.00 0.00 0.00 46.02 46.74 1iyy n GLY 7 CO 0.00 0.00 0.00 1.44 0.00 0.00 0.00 173.32 174.76 1iyy n SER 8 N 0.00 1.64 -4.58 1.61 7.64 -1.26 -5.02 113.62 113.65 1iyy n SER 8 Ca 0.00 -3.27 -0.34 0.00 1.01 0.00 0.00 58.87 56.26 1iyy n SER 8 Cb 0.00 -0.45 -0.11 0.00 -1.01 0.00 0.00 64.21 62.65 1iyy n SER 8 CO 0.00 0.00 0.00 0.20 -3.01 0.00 0.00 175.04 172.23 1iyy s ASN 9 N -2.80 5.20 -1.01 6.43 0.01 -1.26 -5.03 114.94 116.47 1iyy s ASN 9 Ca 0.33 0.00 -0.04 0.00 -0.71 0.00 0.00 52.86 52.44 1iyy s ASN 9 Cb 0.32 -1.81 0.27 0.00 0.41 0.00 0.00 41.25 40.45 1iyy s ASN 9 CO -0.05 0.21 1.13 0.00 -1.51 0.00 0.00 177.10 176.87 1iyy s TYR 11 N -1.91 3.51 -0.11 0.00 1.51 -1.08 -4.70 117.35 114.57 1iyy s TYR 11 Ca 0.31 1.38 -0.28 0.00 -1.01 0.00 0.00 57.07 57.47 1iyy s TYR 11 Cb -0.02 -3.01 -0.02 0.00 -0.11 0.00 0.00 41.96 38.80 1iyy s TYR 11 CO -0.02 -0.12 0.92 -1.12 -1.11 0.00 0.00 175.55 174.10 1iyy s SER 12 N 1.04 7.15 0.63 2.29 0.01 -1.25 -3.06 113.70 120.51 1iyy s SER 12 Ca 0.42 1.41 0.24 0.00 1.31 0.00 0.00 55.95 59.33 1iyy s SER 12 Cb -0.18 -2.51 1.19 0.00 0.21 0.00 0.00 66.02 64.73 1iyy s SER 12 CO 0.17 -0.38 1.65 0.77 0.41 0.00 0.00 173.24 175.86 1iyy h SER 13 N 7.10 0.00 0.29 2.44 4.64 -1.91 0.42 113.55 126.53 1iyy h SER 13 Ca -0.32 0.00 -0.34 0.00 -0.47 0.00 0.00 61.79 60.66 1iyy h SER 13 Cb 1.15 0.00 0.03 0.00 -0.31 0.00 0.00 62.40 63.28 1iyy h SER 13 CO 0.83 0.00 -1.51 0.28 -0.87 0.00 0.00 176.83 175.56 1iyy h SER 14 N 0.00 0.77 0.02 4.97 0.02 -1.99 -3.18 113.55 114.16 1iyy h SER 14 Ca 0.16 -0.87 -0.13 0.00 -0.84 0.00 0.00 61.79 60.11 1iyy h SER 14 Cb 1.46 -0.25 -0.01 0.00 0.14 0.00 0.00 62.40 63.74 1iyy h SER 14 CO -0.00 1.69 -0.40 0.44 -1.14 0.00 0.00 176.83 177.42 1iyy h ASP 15 N 0.13 0.52 -0.08 3.07 5.19 -0.61 -1.68 116.42 122.97 1iyy h ASP 15 Ca -0.26 -0.23 0.02 0.00 -0.62 0.00 0.00 57.03 55.94 1iyy h ASP 15 Cb 2.15 -0.15 -0.00 0.00 0.18 0.00 0.00 39.33 41.51 1iyy h ASP 15 CO 0.25 0.87 0.08 0.58 -3.12 0.00 0.00 179.24 177.90 1iyy h VAL 16 N 0.41 0.60 -0.49 -1.35 2.07 -1.21 -0.37 116.25 115.92 1iyy h VAL 16 Ca 0.04 0.00 -0.03 0.00 0.82 0.00 0.00 66.70 67.53 1iyy h VAL 16 Cb 0.88 0.94 -0.02 0.00 -1.52 0.00 0.00 31.29 31.57 1iyy h VAL 16 CO 0.07 0.00 0.20 -1.28 0.02 0.00 0.00 177.57 176.59 1iyy h SER 17 N 0.00 0.67 -0.24 0.57 0.87 -1.28 1.30 113.55 115.44 1iyy h SER 17 Ca 0.04 -0.16 -0.05 0.00 -1.23 0.00 0.00 61.79 60.39 1iyy h SER 17 Cb 0.19 -0.17 -0.02 0.00 -0.44 0.00 0.00 62.40 61.96 1iyy h SER 17 CO -0.00 0.65 0.01 0.71 -0.53 0.00 0.00 176.83 177.67 1iyy h THR 18 N 0.65 1.19 0.00 2.23 1.35 -1.12 0.11 112.91 117.32 1iyy h THR 18 Ca 0.16 -0.76 0.00 0.00 -0.55 0.00 0.00 66.41 65.27 1iyy h THR 18 Cb 0.18 0.92 0.00 0.00 -1.73 0.00 0.00 68.15 67.52 1iyy h THR 18 CO -0.01 0.26 -0.24 0.00 -0.25 0.00 0.00 175.52 175.28 1iyy n ALA 19 N -2.48 2.91 0.07 6.62 0.00 -0.67 -3.22 120.51 123.74 1iyy n ALA 19 Ca 0.02 -0.22 0.08 0.00 0.00 0.00 0.00 53.44 53.32 1iyy n ALA 19 Cb 0.24 -1.30 -0.05 0.00 0.00 0.00 0.00 19.45 18.34 1iyy n ALA 19 CO 0.00 0.00 0.00 0.94 0.00 0.00 0.00 177.50 178.44 1iyy n GLN 20 N -1.51 0.62 0.00 0.00 0.00 0.44 -3.71 117.38 113.22 1iyy n GLN 20 Ca 0.06 0.09 0.13 0.00 -0.00 0.00 0.00 57.00 57.28 1iyy n GLN 20 Cb 0.34 -1.77 0.35 0.00 0.00 0.00 0.00 30.24 29.16 1iyy n GLN 20 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.06 177.06 1iyy n ALA 21 N -2.25 3.26 -0.06 1.69 0.00 0.16 -3.43 120.51 119.88 1iyy n ALA 21 Ca -0.04 -0.32 -0.06 0.00 0.00 0.00 0.00 53.44 53.03 1iyy n ALA 21 Cb 0.63 -1.18 -0.05 0.00 0.00 0.00 0.00 19.45 18.85 1iyy n ALA 21 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.50 177.50 1iyy h ALA 22 N 3.15 0.01 0.00 0.00 0.00 -1.63 -0.49 119.26 120.31 1iyy h ALA 22 Ca 0.00 -0.25 -0.00 0.00 0.00 0.00 0.00 54.91 54.66 1iyy h ALA 22 Cb 0.49 0.06 -0.00 0.00 0.00 0.00 0.00 17.79 18.34 1iyy h ALA 22 CO 0.00 0.06 -0.00 0.78 0.00 0.00 0.00 179.25 180.09 1iyy h GLY 23 N -1.00 0.00 0.00 0.00 0.00 -1.72 -1.77 103.07 98.58 1iyy h GLY 23 Ca -0.01 0.00 0.00 0.00 0.00 0.00 0.00 47.33 47.32 1iyy h GLY 23 CO -0.01 0.00 -0.01 -1.82 0.00 0.00 0.00 176.54 174.71 1iyy h TYR 24 N 0.00 0.00 -0.84 5.60 3.20 -1.61 -2.97 116.97 120.36 1iyy h TYR 24 Ca -0.00 0.00 0.15 0.00 3.14 0.00 0.00 58.73 62.02 1iyy h TYR 24 Cb 0.09 0.00 -0.15 0.00 1.54 0.00 0.00 36.73 38.21 1iyy h TYR 24 CO 0.00 0.00 -0.32 0.37 -1.64 0.00 0.00 178.16 176.57 1iyy h GLN 25 N -0.02 -0.05 -0.78 1.82 5.75 -1.10 0.84 115.11 121.58 1iyy h GLN 25 Ca 0.00 0.00 0.06 0.00 -0.15 0.00 0.00 58.65 58.57 1iyy h GLN 25 Cb 0.01 0.01 -0.06 0.00 1.07 0.00 0.00 27.48 28.51 1iyy h GLN 25 CO 0.00 -0.03 0.47 -0.07 -2.65 0.00 0.00 178.83 176.55 1iyy h LEU 26 N -0.05 0.72 -0.13 -2.39 -0.00 -1.51 0.64 115.31 112.60 1iyy h LEU 26 Ca 0.34 0.02 0.05 0.00 -0.00 0.00 0.00 57.88 58.29 1iyy h LEU 26 Cb 0.60 -0.13 -0.05 0.00 -0.00 0.00 0.00 40.66 41.08 1iyy h LEU 26 CO -0.87 0.46 -0.20 -0.74 -0.00 0.00 0.00 178.44 177.09 1iyy h HIS 27 N 0.85 -0.52 -0.00 1.13 2.76 0.84 0.19 115.15 120.40 1iyy h HIS 27 Ca 0.35 0.03 0.00 0.00 -2.20 0.00 0.00 60.37 58.54 1iyy h HIS 27 Cb 0.19 0.25 0.00 0.00 1.55 0.00 0.00 27.41 29.39 1iyy h HIS 27 CO -0.05 -0.28 -0.06 -1.91 -1.30 0.00 0.00 177.93 174.34 1iyy n GLU 28 N -5.34 0.96 0.00 5.26 4.07 -0.59 -3.23 120.64 121.77 1iyy n GLU 28 Ca -0.03 -0.32 0.11 0.00 -0.06 0.00 0.00 57.16 56.87 1iyy n GLU 28 Cb 0.25 -1.49 0.12 0.00 -0.06 0.00 0.00 31.44 30.26 1iyy n GLU 28 CO 0.00 0.00 0.00 -3.47 -0.06 0.00 0.00 177.13 173.60 1iyy n ASP 29 N -0.74 1.07 0.00 4.31 2.03 0.22 -4.95 116.55 118.49 1iyy n ASP 29 Ca 0.18 -0.87 0.00 0.00 0.52 0.00 0.00 54.79 54.62 1iyy n ASP 29 Cb 0.25 0.48 0.00 0.00 -0.72 0.00 0.00 41.12 41.13 1iyy n ASP 29 CO 0.00 0.00 0.00 0.61 -1.92 0.00 0.00 177.20 175.89 1iyy n GLY 30 N 1.45 2.09 1.33 0.27 0.00 -0.39 -4.99 105.19 104.95 1iyy n GLY 30 Ca 0.07 -0.45 -0.12 0.00 0.00 0.00 0.00 46.02 45.52 1iyy n GLY 30 CO 0.00 0.00 0.00 1.18 0.00 0.00 0.00 173.32 174.50 1iyy n GLU 31 N 0.00 -2.42 0.00 1.61 4.71 -1.20 -4.95 120.64 118.40 1iyy n GLU 31 Ca 0.00 -0.65 0.00 0.00 -0.01 0.00 0.00 57.16 56.50 1iyy n GLU 31 Cb 0.00 -0.69 0.00 0.00 -1.01 0.00 0.00 31.44 29.74 1iyy n GLU 31 CO 0.00 0.00 0.00 0.25 0.09 0.00 0.00 177.13 177.47 1iyy n THR 32 N -3.74 0.00 0.00 2.62 -2.24 -1.26 -4.33 114.28 105.33 1iyy n THR 32 Ca 0.06 0.00 0.00 0.00 -2.27 0.00 0.00 64.05 61.84 1iyy n THR 32 Cb 0.24 0.00 0.00 0.00 -2.10 0.00 0.00 70.33 68.47 1iyy n THR 32 CO 0.00 0.00 0.00 1.33 -0.57 0.00 0.00 175.07 175.83 1iyy n VAL 33 N 0.00 0.00 -1.50 2.28 0.24 -1.26 -4.81 118.33 113.28 1iyy n VAL 33 Ca 0.00 0.00 -0.33 0.00 -2.04 0.00 0.00 64.34 61.97 1iyy n VAL 33 Cb 0.00 0.00 0.04 0.00 -1.47 0.00 0.00 33.84 32.41 1iyy n VAL 33 CO 0.00 0.00 0.00 0.61 -2.14 0.00 0.00 176.83 175.30 1iyy n GLY 34 N 1.09 5.33 2.10 7.63 0.00 -1.26 -4.73 105.19 115.35 1iyy n GLY 34 Ca 0.00 -2.16 -0.04 0.00 0.00 0.00 0.00 46.02 43.82 1iyy n GLY 34 CO 0.00 0.00 0.00 -1.26 0.00 0.00 0.00 173.32 172.06 1iyy n SER 35 N -0.39 -2.82 -0.02 1.61 2.88 -1.26 -4.90 113.62 108.73 1iyy n SER 35 Ca 0.54 0.05 0.00 0.00 -1.33 0.00 0.00 58.87 58.13 1iyy n SER 35 Cb 0.49 -1.34 0.00 0.00 -0.75 0.00 0.00 64.21 62.61 1iyy n SER 35 CO 0.00 0.00 0.00 0.59 -1.23 0.00 0.00 175.04 174.40 1iyy n ASN 36 N 1.30 1.78 -3.12 -3.46 3.02 -1.26 -5.06 115.26 108.47 1iyy n ASN 36 Ca -0.04 -1.76 -0.06 0.00 -0.03 0.00 0.00 54.58 52.69 1iyy n ASN 36 Cb 0.31 -0.01 0.01 0.00 -0.61 0.00 0.00 39.78 39.48 1iyy n ASN 36 CO 0.00 0.00 0.00 -1.54 -2.62 0.00 0.00 177.26 173.10 1iyy n SER 37 N -0.35 -6.81 -0.01 6.41 3.41 -1.26 -4.93 113.62 110.08 1iyy n SER 37 Ca 0.00 0.56 -0.21 0.00 -0.26 0.00 0.00 58.87 58.96 1iyy n SER 37 Cb 0.19 -2.58 -0.14 0.00 -0.26 0.00 0.00 64.21 61.42 1iyy n SER 37 CO 0.00 0.00 0.00 0.00 -0.16 0.00 0.00 175.04 174.88 1iyy n TYR 38 N 0.89 1.09 -2.40 7.33 4.19 -1.26 -4.80 117.16 122.20 1iyy n TYR 38 Ca -0.01 0.23 -0.43 0.00 3.31 0.00 0.00 57.90 61.01 1iyy n TYR 38 Cb 0.42 -1.14 -0.02 0.00 0.49 0.00 0.00 39.34 39.08 1iyy n TYR 38 CO 0.00 0.00 0.00 -1.25 0.91 0.00 0.00 176.86 176.52 1iyy s PRO 39 N -2.55 3.59 0.15 2.98 0.04 -1.26 -4.72 135.00 133.22 1iyy s PRO 39 Ca -0.24 0.83 0.01 0.00 0.04 0.00 0.00 61.00 61.64 1iyy s PRO 39 Cb 0.07 -4.01 -0.00 0.00 0.04 0.00 0.00 34.50 30.60 1iyy s PRO 39 CO 0.74 -1.56 0.04 -2.39 0.04 0.00 0.00 177.00 173.88 1iyy n HIS 40 N 8.68 0.12 -4.10 0.56 1.44 -1.18 -4.91 115.22 115.83 1iyy n HIS 40 Ca 0.15 -0.88 -0.35 0.00 -2.01 0.00 0.00 57.72 54.64 1iyy n HIS 40 Cb 0.48 -0.03 -0.07 0.00 0.12 0.00 0.00 29.99 30.49 1iyy n HIS 40 CO 0.00 0.00 0.00 -1.59 -2.81 0.00 0.00 176.34 171.94 1iyy s LYS 41 N -2.55 3.19 0.26 -1.40 0.00 -1.26 -1.46 119.74 116.52 1iyy s LYS 41 Ca 0.05 -0.33 0.07 0.00 0.00 0.00 0.00 55.97 55.77 1iyy s LYS 41 Cb 0.00 -2.97 -0.04 0.00 0.00 0.00 0.00 37.83 34.83 1iyy s LYS 41 CO 0.04 0.71 0.16 -0.47 0.00 0.00 0.00 175.35 175.79 1iyy s TYR 42 N -1.05 3.04 0.00 1.78 5.04 -0.94 -4.70 117.35 120.51 1iyy s TYR 42 Ca 0.18 -0.13 0.00 0.00 -2.44 0.00 0.00 57.07 54.67 1iyy s TYR 42 Cb -0.12 -1.37 0.00 0.00 0.35 0.00 0.00 41.96 40.82 1iyy s TYR 42 CO 0.07 0.53 0.00 -1.71 -1.34 0.00 0.00 175.55 173.11 1iyy n ASN 43 N -1.13 0.00 0.00 4.32 2.85 -1.26 -3.56 115.26 116.48 1iyy n ASN 43 Ca -0.07 0.00 0.00 0.00 -0.11 0.00 0.00 54.58 54.40 1iyy n ASN 43 Cb 0.58 0.00 0.00 0.00 1.24 0.00 0.00 39.78 41.60 1iyy n ASN 43 CO 0.00 0.00 0.00 -0.46 -2.11 0.00 0.00 177.26 174.69 1iyy n ASN 44 N -0.63 0.00 0.11 1.20 0.23 -1.26 -4.91 115.26 110.00 1iyy n ASN 44 Ca 0.00 0.00 0.00 0.00 -0.53 0.00 0.00 54.58 54.05 1iyy n ASN 44 Cb 0.00 0.00 0.00 0.00 -2.08 0.00 0.00 39.78 37.70 1iyy n ASN 44 CO 0.00 0.00 0.00 -1.22 -0.93 0.00 0.00 177.26 175.11 1iyy n TYR 45 N -0.61 -2.82 -0.36 -2.53 4.01 -1.26 -4.93 117.16 108.65 1iyy n TYR 45 Ca 0.00 0.64 -0.01 0.00 -0.16 0.00 0.00 57.90 58.37 1iyy n TYR 45 Cb 0.00 1.71 0.04 0.00 -0.31 0.00 0.00 39.34 40.78 1iyy n TYR 45 CO 0.00 0.00 0.00 1.49 -0.46 0.00 0.00 176.86 177.89 1iyy h GLU 46 N 0.00 -0.02 0.00 -0.72 4.22 -2.00 -3.46 114.58 112.60 1iyy h GLU 46 Ca 0.00 0.00 0.00 0.00 0.08 0.00 0.00 59.36 59.44 1iyy h GLU 46 Cb 0.00 0.00 0.00 0.00 0.50 0.00 0.00 28.75 29.25 1iyy h GLU 46 CO 0.00 -0.01 0.00 0.41 -2.18 0.00 0.00 179.01 177.23 1iyy n GLY 47 N -1.48 1.75 1.00 1.92 0.00 -1.26 -5.12 105.19 102.01 1iyy n GLY 47 Ca 0.10 -0.34 0.08 0.00 0.00 0.00 0.00 46.02 45.86 1iyy n GLY 47 CO 0.00 0.00 0.00 0.69 0.00 0.00 0.00 173.32 174.01 1iyy n PHE 48 N 0.00 -2.70 -1.30 1.61 3.72 -1.26 -4.65 117.46 112.87 1iyy n PHE 48 Ca 0.00 1.49 -0.07 0.00 -0.05 0.00 0.00 57.45 58.82 1iyy n PHE 48 Cb 0.00 -2.45 0.22 0.00 -0.94 0.00 0.00 39.48 36.30 1iyy n PHE 48 CO 0.00 0.00 0.00 -0.40 -0.05 0.00 0.00 176.76 176.31 1iyy n ASP 49 N -3.20 3.18 -2.89 4.37 5.75 -1.26 -4.99 116.55 117.52 1iyy n ASP 49 Ca -0.05 -3.58 -0.13 0.00 -0.01 0.00 0.00 54.79 51.03 1iyy n ASP 49 Cb 0.42 -0.68 -0.03 0.00 -1.03 0.00 0.00 41.12 39.81 1iyy n ASP 49 CO 0.00 0.00 0.00 2.22 -0.11 0.00 0.00 177.20 179.31 1iyy n PHE 50 N -0.94 0.30 -2.68 2.11 1.16 -1.26 -5.10 117.46 111.04 1iyy n PHE 50 Ca 0.38 -1.16 -0.05 0.00 -1.87 0.00 0.00 57.45 54.75 1iyy n PHE 50 Cb 1.19 -0.08 0.07 0.00 -1.61 0.00 0.00 39.48 39.05 1iyy n PHE 50 CO 0.00 0.00 0.00 -1.13 -1.87 0.00 0.00 176.76 173.76 1iyy n SER 51 N -1.47 -1.56 -0.09 5.98 3.41 -1.26 -5.04 113.62 113.58 1iyy n SER 51 Ca -0.06 -2.27 -0.05 0.00 -0.26 0.00 0.00 58.87 56.23 1iyy n SER 51 Cb 0.28 1.23 -0.04 0.00 -0.26 0.00 0.00 64.21 65.43 1iyy n SER 51 CO 0.00 0.00 0.00 0.58 -0.16 0.00 0.00 175.04 175.46 1iyy h VAL 52 N 1.23 0.00 -2.08 -3.33 2.07 -1.90 -3.46 116.25 108.77 1iyy h VAL 52 Ca -0.35 0.00 0.02 0.00 0.82 0.00 0.00 66.70 67.19 1iyy h VAL 52 Cb 1.22 0.00 -0.00 0.00 -1.52 0.00 0.00 31.29 30.99 1iyy h VAL 52 CO -0.06 0.00 0.13 -0.24 0.02 0.00 0.00 177.57 177.42 1iyy n SER 53 N -3.75 -0.59 -0.05 0.57 2.88 -1.26 -5.08 113.62 106.33 1iyy n SER 53 Ca -0.00 -1.37 -0.07 0.00 -1.33 0.00 0.00 58.87 56.09 1iyy n SER 53 Cb 0.11 0.98 -0.07 0.00 -0.75 0.00 0.00 64.21 64.49 1iyy n SER 53 CO 0.00 0.00 0.00 0.28 -1.23 0.00 0.00 175.04 174.09 1iyy h SER 54 N 0.58 -0.01 -0.74 -3.46 0.02 -1.98 -3.41 113.55 104.55 1iyy h SER 54 Ca -0.09 -0.49 -0.39 0.00 -0.84 0.00 0.00 61.79 59.98 1iyy h SER 54 Cb 0.36 0.00 -0.06 0.00 0.14 0.00 0.00 62.40 62.84 1iyy h SER 54 CO 0.12 0.73 1.06 -2.16 -1.14 0.00 0.00 176.83 175.44 1iyy s PRO 55 N -1.97 2.84 0.82 3.45 0.04 -1.26 -4.87 135.00 134.05 1iyy s PRO 55 Ca -0.10 -0.77 -0.07 0.00 0.04 0.00 0.00 61.00 60.10 1iyy s PRO 55 Cb -0.01 -5.20 0.16 0.00 0.04 0.00 0.00 34.50 29.49 1iyy s PRO 55 CO 0.35 -3.22 1.13 0.71 0.04 0.00 0.00 177.00 176.02 1iyy s TYR 56 N 8.91 1.55 -0.24 0.56 2.02 -1.23 -4.46 117.35 124.46 1iyy s TYR 56 Ca 0.64 -0.05 -0.13 0.00 -0.37 0.00 0.00 57.07 57.16 1iyy s TYR 56 Cb -0.03 -3.45 0.07 0.00 -0.40 0.00 0.00 41.96 38.15 1iyy s TYR 56 CO 0.01 -2.11 0.58 0.71 -1.57 0.00 0.00 175.55 173.17 1iyy s TYR 57 N -3.45 -0.90 -0.13 2.71 1.51 -0.59 -2.23 117.35 114.27 1iyy s TYR 57 Ca 0.70 1.82 -0.08 0.00 -1.01 0.00 0.00 57.07 58.50 1iyy s TYR 57 Cb -0.05 0.50 -0.04 0.00 -0.11 0.00 0.00 41.96 42.26 1iyy s TYR 57 CO 0.48 -0.46 0.14 -1.83 -1.11 0.00 0.00 175.55 172.77 1iyy s GLU 58 N 1.60 3.58 -0.22 -0.62 -1.05 -0.54 -2.54 118.70 118.92 1iyy s GLU 58 Ca -0.10 -0.14 -0.17 0.00 -0.15 0.00 0.00 54.97 54.42 1iyy s GLU 58 Cb -0.07 -3.23 0.06 0.00 -0.44 0.00 0.00 34.13 30.45 1iyy s GLU 58 CO -0.17 0.69 0.56 -0.46 0.95 0.00 0.00 175.26 176.83 1iyy s TRP 59 N -0.78 -0.69 0.24 4.83 -0.11 -1.22 -3.11 118.94 118.10 1iyy s TRP 59 Ca 0.14 1.58 -0.30 0.00 1.22 0.00 0.00 56.10 58.74 1iyy s TRP 59 Cb -0.12 0.29 -0.09 0.00 -1.50 0.00 0.00 33.47 32.05 1iyy s TRP 59 CO 0.03 -0.34 1.21 -1.25 -4.62 0.00 0.00 176.95 171.98 1iyy s PRO 60 N 0.71 4.49 -0.12 5.86 0.04 -1.26 -2.37 135.00 142.35 1iyy s PRO 60 Ca -0.03 1.95 -0.01 0.00 0.04 0.00 0.00 61.00 62.95 1iyy s PRO 60 Cb -0.05 -3.18 -0.02 0.00 0.04 0.00 0.00 34.50 31.28 1iyy s PRO 60 CO -0.05 -0.05 -0.07 -1.50 0.04 0.00 0.00 177.00 175.37 1iyy s ILE 61 N -0.55 3.59 0.13 0.56 1.10 -1.26 -4.50 121.20 120.28 1iyy s ILE 61 Ca 0.50 -0.49 0.04 0.00 -0.51 0.00 0.00 60.65 60.20 1iyy s ILE 61 Cb -0.34 -2.52 -0.04 0.00 0.15 0.00 0.00 42.46 39.70 1iyy s ILE 61 CO 0.41 0.54 -0.10 -0.76 -2.11 0.00 0.00 174.94 172.92 1iyy s LEU 62 N -0.05 2.50 -0.16 8.50 1.43 -1.26 -4.82 118.68 124.81 1iyy s LEU 62 Ca -0.00 -0.96 0.14 0.00 -1.03 0.00 0.00 54.13 52.28 1iyy s LEU 62 Cb -0.13 -0.34 0.38 0.00 0.03 0.00 0.00 46.19 46.12 1iyy s LEU 62 CO 0.03 -0.31 1.19 -1.54 0.23 0.00 0.00 176.35 175.95 1iyy n SER 63 N 0.01 1.72 0.00 2.29 3.41 -1.26 -4.50 113.62 115.29 1iyy n SER 63 Ca -0.12 -3.46 0.00 0.00 -0.26 0.00 0.00 58.87 55.03 1iyy n SER 63 Cb 0.60 -0.47 0.00 0.00 -0.26 0.00 0.00 64.21 64.08 1iyy n SER 63 CO 0.00 0.00 0.00 -1.20 -0.16 0.00 0.00 175.04 173.68 1iyy n SER 64 N -0.98 0.00 -0.00 4.04 7.64 -1.26 -4.88 113.62 118.18 1iyy n SER 64 Ca 0.16 0.00 0.12 0.00 1.01 0.00 0.00 58.87 60.16 1iyy n SER 64 Cb 0.73 0.00 0.29 0.00 -1.01 0.00 0.00 64.21 64.22 1iyy n SER 64 CO 0.00 0.00 0.00 0.61 -3.01 0.00 0.00 175.04 172.64 1iyy n GLY 65 N -0.54 -1.27 2.92 0.23 0.00 -1.26 -5.02 105.19 100.24 1iyy n GLY 65 Ca 0.00 -0.32 -0.02 0.00 0.00 0.00 0.00 46.02 45.68 1iyy n GLY 65 CO 0.00 0.00 0.00 1.34 0.00 0.00 0.00 173.32 174.66 1iyy n ASP 66 N -1.50 -5.42 -0.40 1.61 -0.08 -1.26 -4.79 116.55 104.71 1iyy n ASP 66 Ca 0.06 1.03 0.00 0.00 -1.51 0.00 0.00 54.79 54.37 1iyy n ASP 66 Cb 0.34 -3.08 0.00 0.00 2.34 0.00 0.00 41.12 40.71 1iyy n ASP 66 CO 0.00 0.00 0.00 0.52 0.12 0.00 0.00 177.20 177.84 1iyy n VAL 67 N 1.85 -2.06 -2.87 5.18 0.31 -1.26 -4.95 118.33 114.53 1iyy n VAL 67 Ca -0.12 0.59 -0.33 0.00 -0.01 0.00 0.00 64.34 64.47 1iyy n VAL 67 Cb 0.28 -1.13 -0.07 0.00 -0.91 0.00 0.00 33.84 32.02 1iyy n VAL 67 CO 0.00 0.00 0.00 -0.47 -1.32 0.00 0.00 176.83 175.04 1iyy s TYR 68 N -1.86 3.33 0.00 3.52 6.14 -1.26 -4.87 117.35 122.34 1iyy s TYR 68 Ca 0.00 1.50 0.00 0.00 0.64 0.00 0.00 57.07 59.21 1iyy s TYR 68 Cb 0.00 -2.77 0.00 0.00 0.42 0.00 0.00 41.96 39.61 1iyy s TYR 68 CO 0.00 -0.08 0.00 0.45 0.64 0.00 0.00 175.55 176.56 1iyy n SER 69 N -0.65 0.00 -3.65 4.32 2.88 -1.26 -4.78 113.62 110.48 1iyy n SER 69 Ca 0.06 0.00 -0.05 0.00 -1.33 0.00 0.00 58.87 57.55 1iyy n SER 69 Cb 0.54 0.08 -0.06 0.00 -0.75 0.00 0.00 64.21 64.02 1iyy n SER 69 CO 0.00 0.00 0.00 -0.83 -1.23 0.00 0.00 175.04 172.98 1iyy s GLY 70 N -1.23 -0.61 0.00 0.46 0.00 -1.26 -4.36 107.32 100.32 1iyy s GLY 70 Ca 0.00 2.18 0.00 0.00 0.00 0.00 0.00 44.72 46.90 1iyy s GLY 70 CO 0.00 2.61 0.00 0.61 0.00 0.00 0.00 173.10 176.32 1iyy n GLY 71 N 4.93 -0.10 3.30 0.20 0.00 -1.26 -5.06 105.19 107.20 1iyy n GLY 71 Ca -0.15 -0.91 -0.40 0.00 0.00 0.00 0.00 46.02 44.56 1iyy n GLY 71 CO 0.00 0.00 0.00 -0.45 0.00 0.00 0.00 173.32 172.87 1iyy s SER 72 N -4.00 5.58 1.04 1.61 0.15 -1.26 -5.08 113.70 111.74 1iyy s SER 72 Ca 0.00 -1.26 -0.10 0.00 0.70 0.00 0.00 55.95 55.29 1iyy s SER 72 Cb 0.00 -1.96 0.14 0.00 -1.71 0.00 0.00 66.02 62.49 1iyy s SER 72 CO 0.00 -0.44 0.73 -0.81 1.20 0.00 0.00 173.24 173.92 1iyy n PRO 73 N 4.91 -1.17 0.00 5.44 -0.04 -1.26 -4.97 135.00 137.91 1iyy n PRO 73 Ca -0.11 -1.13 0.00 0.00 -0.04 0.00 0.00 63.50 62.22 1iyy n PRO 73 Cb 0.44 -0.83 0.00 0.00 -0.04 0.00 0.00 33.50 33.07 1iyy n PRO 73 CO 0.00 0.00 0.00 0.41 -0.04 0.00 0.00 175.50 175.87 1iyy n GLY 74 N -0.47 -2.88 7.00 0.55 0.00 -1.26 -5.05 105.19 103.07 1iyy n GLY 74 Ca 0.09 -1.89 0.00 0.00 0.00 0.00 0.00 46.02 44.22 1iyy n GLY 74 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1iyy n ALA 75 N 0.19 0.00 -1.28 4.61 0.00 -1.17 -4.74 120.51 118.11 1iyy n ALA 75 Ca 0.00 0.00 -0.38 0.00 0.00 0.00 0.00 53.44 53.06 1iyy n ALA 75 Cb 0.00 0.00 0.03 0.00 0.00 0.00 0.00 19.45 19.48 1iyy n ALA 75 CO 0.00 0.00 0.00 -0.25 0.00 0.00 0.00 177.50 177.25 1iyy n ASP 76 N 1.05 -2.82 -3.22 0.00 9.92 -1.26 0.11 116.55 120.33 1iyy n ASP 76 Ca 0.00 0.62 0.04 0.00 -0.53 0.00 0.00 54.79 54.92 1iyy n ASP 76 Cb 0.00 -0.98 -0.02 0.00 -0.64 0.00 0.00 41.12 39.48 1iyy n ASP 76 CO 0.00 0.00 0.00 -0.60 0.13 0.00 0.00 177.20 176.73 1iyy s ARG 77 N -1.65 0.43 -0.14 -1.24 6.06 0.40 -4.22 118.95 118.60 1iyy s ARG 77 Ca 0.60 0.82 -0.17 0.00 -2.50 0.00 0.00 55.73 54.48 1iyy s ARG 77 Cb -0.43 0.47 -0.04 0.00 0.06 0.00 0.00 34.95 35.00 1iyy s ARG 77 CO 0.63 -0.41 0.45 0.54 -2.50 0.00 0.00 175.30 174.02 1iyy s VAL 78 N 2.85 5.20 0.40 7.11 0.11 -1.00 0.52 120.40 135.60 1iyy s VAL 78 Ca 0.10 0.88 0.06 0.00 -2.93 0.00 0.00 61.98 60.09 1iyy s VAL 78 Cb -0.12 -3.79 0.00 0.00 -1.53 0.00 0.00 36.38 30.94 1iyy s VAL 78 CO -0.17 0.32 0.57 -0.69 -3.33 0.00 0.00 175.10 171.79 1iyy s VAL 79 N 0.73 3.52 0.01 2.04 1.01 -0.73 -3.38 120.40 123.61 1iyy s VAL 79 Ca 0.24 -0.90 -0.02 0.00 0.00 0.00 0.00 61.98 61.31 1iyy s VAL 79 Cb -0.15 -3.23 0.01 0.00 0.00 0.00 0.00 36.38 33.01 1iyy s VAL 79 CO 0.09 -0.10 0.08 2.22 0.00 0.00 0.00 175.10 177.39 1iyy n PHE 80 N -1.85 -0.64 0.00 5.22 -1.74 -1.05 -1.56 117.46 115.84 1iyy n PHE 80 Ca 0.04 -0.10 0.00 0.00 -0.56 0.00 0.00 57.45 56.83 1iyy n PHE 80 Cb 0.59 0.05 0.00 0.00 1.52 0.00 0.00 39.48 41.63 1iyy n PHE 80 CO 0.00 0.00 0.00 -1.71 -0.56 0.00 0.00 176.76 174.49 1iyy n ASN 81 N -0.63 1.56 0.00 5.98 2.85 -1.26 -1.54 115.26 122.22 1iyy n ASN 81 Ca -0.00 0.00 0.00 0.00 -0.11 0.00 0.00 54.58 54.47 1iyy n ASN 81 Cb 0.05 0.00 0.00 0.00 1.24 0.00 0.00 39.78 41.07 1iyy n ASN 81 CO 0.00 0.00 0.00 -1.84 -2.11 0.00 0.00 177.26 173.31 1iyy n GLU 82 N -2.19 0.00 -1.07 1.20 0.28 -1.26 -4.87 120.64 112.72 1iyy n GLU 82 Ca 0.00 0.00 -0.11 0.00 -0.16 0.00 0.00 57.16 56.89 1iyy n GLU 82 Cb 0.26 0.00 0.27 0.00 1.43 0.00 0.00 31.44 33.39 1iyy n GLU 82 CO 0.00 0.00 0.00 0.09 -0.16 0.00 0.00 177.13 177.06 1iyy n ASN 83 N 0.00 4.44 -1.89 -1.84 5.03 -1.26 -4.88 115.26 114.86 1iyy n ASN 83 Ca 0.00 -3.36 -0.09 0.00 0.87 0.00 0.00 54.58 52.00 1iyy n ASN 83 Cb 0.00 -0.77 -0.02 0.00 -1.02 0.00 0.00 39.78 37.97 1iyy n ASN 83 CO 0.00 0.00 0.00 -0.46 -1.83 0.00 0.00 177.26 174.97 1iyy n ASN 84 N -0.49 -2.80 -0.21 6.41 0.23 -1.26 -4.74 115.26 112.40 1iyy n ASN 84 Ca 0.46 0.25 0.11 0.00 -0.53 0.00 0.00 54.58 54.87 1iyy n ASN 84 Cb 1.46 -2.57 0.40 0.00 -2.08 0.00 0.00 39.78 36.99 1iyy n ASN 84 CO 0.00 0.00 0.00 1.56 -0.93 0.00 0.00 177.26 177.89 1iyy h GLN 85 N 0.00 0.63 -2.12 -3.83 4.20 -1.92 -3.48 115.11 108.58 1iyy h GLN 85 Ca -0.20 -0.04 0.00 0.00 0.06 0.00 0.00 58.65 58.47 1iyy h GLN 85 Cb 0.89 -0.14 0.00 0.00 0.30 0.00 0.00 27.48 28.53 1iyy h GLN 85 CO 0.26 0.42 0.00 -0.11 -0.67 0.00 0.00 178.83 178.73 1iyy n LEU 86 N -4.51 -1.64 0.08 1.46 -0.00 -1.26 -4.95 117.00 106.17 1iyy n LEU 86 Ca 0.14 0.00 -0.11 0.00 -0.00 0.00 0.00 56.01 56.04 1iyy n LEU 86 Cb 0.40 -0.82 -0.05 0.00 -0.00 0.00 0.00 43.42 42.95 1iyy n LEU 86 CO 0.32 0.00 0.18 0.00 -0.00 0.00 0.00 177.39 177.88 1iyy h ALA 87 N 0.00 0.39 0.00 1.96 0.00 -1.60 -3.47 119.26 116.54 1iyy h ALA 87 Ca 0.00 -0.75 0.00 0.00 0.00 0.00 0.00 54.91 54.16 1iyy h ALA 87 Cb 0.00 -0.05 0.00 0.00 0.00 0.00 0.00 17.79 17.74 1iyy h ALA 87 CO 0.00 0.91 0.00 0.41 0.00 0.00 0.00 179.25 180.57 1iyy n GLY 88 N 1.02 4.07 3.46 0.00 0.00 -1.26 -4.87 105.19 107.61 1iyy n GLY 88 Ca -0.05 -0.92 -0.44 0.00 0.00 0.00 0.00 46.02 44.61 1iyy n GLY 88 CO 0.00 0.00 0.00 0.14 0.00 0.00 0.00 173.32 173.46 1iyy s VAL 89 N -2.00 4.77 0.60 1.61 1.01 -1.26 -1.78 120.40 123.36 1iyy s VAL 89 Ca 0.00 -1.77 -0.13 0.00 0.00 0.00 0.00 61.98 60.08 1iyy s VAL 89 Cb 0.00 -4.81 -0.04 0.00 0.00 0.00 0.00 36.38 31.53 1iyy s VAL 89 CO 0.00 -1.54 1.02 0.27 0.00 0.00 0.00 175.10 174.86 1iyy s ILE 90 N 2.52 4.52 0.39 2.22 -4.36 0.18 -2.92 121.20 123.75 1iyy s ILE 90 Ca 0.35 0.94 0.08 0.00 -0.26 0.00 0.00 60.65 61.75 1iyy s ILE 90 Cb -0.04 -3.74 -0.07 0.00 1.25 0.00 0.00 42.46 39.86 1iyy s ILE 90 CO -0.08 -0.95 -0.00 0.28 0.24 0.00 0.00 174.94 174.43 1iyy s THR 91 N -2.98 2.12 -0.62 8.37 -1.32 -1.09 0.15 115.64 120.27 1iyy s THR 91 Ca 0.57 -2.02 0.06 0.00 -1.21 0.00 0.00 61.69 59.09 1iyy s THR 91 Cb -0.11 -2.90 0.26 0.00 -1.51 0.00 0.00 72.50 68.23 1iyy s THR 91 CO 0.47 -0.06 0.76 1.41 -2.21 0.00 0.00 174.62 174.99 1iyy n HIS 92 N -0.95 3.51 0.00 9.09 8.25 0.12 -3.59 115.22 131.65 1iyy n HIS 92 Ca -0.05 -4.12 0.00 0.00 -0.26 0.00 0.00 57.72 53.30 1iyy n HIS 92 Cb 0.66 -0.54 0.00 0.00 1.12 0.00 0.00 29.99 31.22 1iyy n HIS 92 CO 0.00 0.00 0.00 2.41 0.64 0.00 0.00 176.34 179.39 1iyy n THR 93 N 0.76 0.00 0.63 1.59 -1.04 -1.26 -3.05 114.28 111.91 1iyy n THR 93 Ca 0.30 0.00 0.03 0.00 -2.04 0.00 0.00 64.05 62.33 1iyy n THR 93 Cb 0.41 0.00 0.12 0.00 -1.82 0.00 0.00 70.33 69.05 1iyy n THR 93 CO 0.00 0.00 0.00 0.61 -0.64 0.00 0.00 175.07 175.04 1iyy n GLY 94 N -0.13 1.45 3.36 3.41 0.00 -1.26 -4.73 105.19 107.30 1iyy n GLY 94 Ca 0.00 -0.29 -0.07 0.00 0.00 0.00 0.00 46.02 45.66 1iyy n GLY 94 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1iyy s ALA 95 N -1.60 -1.36 0.00 4.61 0.00 -1.26 -5.01 121.76 117.14 1iyy s ALA 95 Ca 0.17 1.71 0.00 0.00 0.00 0.00 0.00 51.96 53.84 1iyy s ALA 95 Cb 0.12 -1.39 0.00 0.00 0.00 0.00 0.00 23.12 21.85 1iyy s ALA 95 CO 0.07 -0.74 0.00 0.43 0.00 0.00 0.00 175.76 175.52 1iyy n SER 96 N 5.27 0.00 -0.35 0.00 7.64 -1.26 -0.36 113.62 124.56 1iyy n SER 96 Ca -0.11 0.00 -0.12 0.00 1.01 0.00 0.00 58.87 59.65 1iyy n SER 96 Cb 0.50 0.00 -0.10 0.00 -1.01 0.00 0.00 64.21 63.60 1iyy n SER 96 CO 0.00 0.00 0.00 1.23 -3.01 0.00 0.00 175.04 173.26 1iyy h GLY 97 N 0.00 -0.88 -2.32 0.23 0.00 -1.98 -3.39 103.07 94.73 1iyy h GLY 97 Ca 0.00 0.78 -0.09 0.00 0.00 0.00 0.00 47.33 48.02 1iyy h GLY 97 CO 0.00 0.01 -0.18 1.16 0.00 0.00 0.00 176.54 177.53 1iyy n ASN 98 N -5.28 -0.71 -3.93 0.19 2.04 -0.86 -4.43 115.26 102.29 1iyy n ASN 98 Ca 0.01 -1.39 -0.26 0.00 -0.44 0.00 0.00 54.58 52.50 1iyy n ASN 98 Cb 0.28 0.25 0.13 0.00 -2.53 0.00 0.00 39.78 37.91 1iyy n ASN 98 CO 0.00 0.00 0.00 -3.20 -0.44 0.00 0.00 177.26 173.62 1iyy n ASN 99 N -0.26 -2.71 -4.89 0.53 5.15 0.52 -4.06 115.26 109.54 1iyy n ASN 99 Ca -0.16 -0.20 -0.34 0.00 -0.60 0.00 0.00 54.58 53.28 1iyy n ASN 99 Cb 0.59 -0.76 -0.05 0.00 -0.53 0.00 0.00 39.78 39.02 1iyy n ASN 99 CO 0.00 0.00 0.00 -0.36 1.40 0.00 0.00 177.26 178.30 1iyy s PHE 100 N -2.11 3.56 -0.25 1.20 0.40 -1.24 -3.92 117.98 115.62 1iyy s PHE 100 Ca 0.41 0.41 -0.20 0.00 -0.60 0.00 0.00 56.93 56.95 1iyy s PHE 100 Cb -0.04 -1.86 0.07 0.00 0.51 0.00 0.00 43.02 41.69 1iyy s PHE 100 CO 0.49 0.67 0.64 0.14 0.70 0.00 0.00 175.22 177.87 1iyy s VAL 101 N -1.23 -0.00 -0.81 -0.44 -7.23 -1.24 -4.79 120.40 104.67 1iyy s VAL 101 Ca 0.23 0.01 -0.24 0.00 -1.81 0.00 0.00 61.98 60.17 1iyy s VAL 101 Cb -0.12 -0.90 -0.18 0.00 0.56 0.00 0.00 36.38 35.73 1iyy s VAL 101 CO 0.14 0.00 2.45 -1.84 -0.31 0.00 0.00 175.10 175.54 1iyy n GLU 102 N 3.17 0.42 -1.63 4.82 0.28 -1.26 -2.69 120.64 123.75 1iyy n GLU 102 Ca -0.16 -0.17 -0.54 0.00 -0.16 0.00 0.00 57.16 56.14 1iyy n GLU 102 Cb 0.56 -2.42 -0.06 0.00 1.43 0.00 0.00 31.44 30.95 1iyy n GLU 102 CO 0.00 0.00 0.00 0.00 -0.16 0.00 0.00 177.13 176.97