#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 3.01 -4.70 0.00 2.03 -0.09 -4.86 116.55 111.94 1iyy n ASP 3 Ca 0.00 0.00 -0.42 0.00 0.52 0.00 0.00 54.79 54.89 1iyy n ASP 3 Cb 0.00 0.00 -0.03 0.00 -0.72 0.00 0.00 41.12 40.37 1iyy n ASP 3 CO 0.00 0.00 0.00 -0.31 -1.92 0.00 0.00 177.20 174.97 1iyy s TYR 4 N -1.83 3.55 -0.05 -0.67 2.02 0.38 -4.96 117.35 115.79 1iyy s TYR 4 Ca 0.00 1.48 0.01 0.00 -0.37 0.00 0.00 57.07 58.19 1iyy s TYR 4 Cb 0.00 -3.06 0.02 0.00 -0.40 0.00 0.00 41.96 38.52 1iyy s TYR 4 CO 0.00 -0.11 -0.06 0.99 -1.57 0.00 0.00 175.55 174.80 1iyy s THR 5 N 1.53 0.63 -0.00 -0.71 2.01 -1.26 -1.91 115.64 115.93 1iyy s THR 5 Ca 0.45 -0.18 0.00 0.00 0.31 0.00 0.00 61.69 62.27 1iyy s THR 5 Cb -0.19 -0.64 0.01 0.00 0.01 0.00 0.00 72.50 71.69 1iyy s THR 5 CO 0.20 0.25 0.84 0.00 -0.69 0.00 0.00 174.62 175.21 1iyy n GLY 7 N -0.03 0.00 2.81 0.00 0.00 -1.26 -4.92 105.19 101.79 1iyy n GLY 7 Ca 0.00 0.00 -0.04 0.00 0.00 0.00 0.00 46.02 45.98 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 -5.59 -2.43 1.61 7.64 -1.26 -4.95 113.62 108.64 1iyy n SER 8 Ca 0.00 0.11 -0.06 0.00 1.01 0.00 0.00 58.87 59.93 1iyy n SER 8 Cb 0.00 -3.48 0.04 0.00 -1.01 0.00 0.00 64.21 59.76 1iyy n SER 8 CO 0.00 0.00 0.00 0.59 -3.01 0.00 0.00 175.04 172.62 1iyy n ASN 9 N -0.93 0.11 -3.23 6.43 4.13 -1.26 -5.04 115.26 115.47 1iyy n ASN 9 Ca -0.04 -1.14 -0.24 0.00 1.68 0.00 0.00 54.58 54.83 1iyy n ASN 9 Cb 0.49 -0.18 -0.06 0.00 -1.54 0.00 0.00 39.78 38.48 1iyy n ASN 9 CO 0.00 0.00 0.00 0.00 0.28 0.00 0.00 177.26 177.54 1iyy s TYR 11 N -2.07 3.28 -0.01 0.00 1.51 -0.80 -4.59 117.35 114.66 1iyy s TYR 11 Ca 0.39 1.41 -0.17 0.00 -1.01 0.00 0.00 57.07 57.69 1iyy s TYR 11 Cb 0.21 -3.30 -0.06 0.00 -0.11 0.00 0.00 41.96 38.70 1iyy s TYR 11 CO -0.08 -0.64 0.47 -1.12 -1.11 0.00 0.00 175.55 173.07 1iyy s SER 12 N 1.30 6.84 0.64 2.29 0.01 -1.26 -0.47 113.70 123.05 1iyy s SER 12 Ca 0.46 1.00 0.27 0.00 1.31 0.00 0.00 55.95 58.99 1iyy s SER 12 Cb -0.16 -2.29 1.44 0.00 0.21 0.00 0.00 66.02 65.22 1iyy s SER 12 CO 0.08 0.22 1.83 0.77 0.41 0.00 0.00 173.24 176.55 1iyy h SER 13 N 5.22 0.00 0.44 2.44 4.64 -1.93 0.45 113.55 124.81 1iyy h SER 13 Ca -0.48 0.00 -0.31 0.00 -0.47 0.00 0.00 61.79 60.53 1iyy h SER 13 Cb 1.21 0.00 -0.01 0.00 -0.31 0.00 0.00 62.40 63.29 1iyy h SER 13 CO 0.66 0.00 -1.54 -1.28 -0.87 0.00 0.00 176.83 173.79 1iyy h SER 14 N 0.00 0.39 1.10 4.97 0.87 -1.99 -3.06 113.55 115.83 1iyy h SER 14 Ca 0.07 -0.55 -0.05 0.00 -1.23 0.00 0.00 61.79 60.04 1iyy h SER 14 Cb 0.97 -0.13 -0.01 0.00 -0.44 0.00 0.00 62.40 62.79 1iyy h SER 14 CO -0.00 1.46 -0.23 0.44 -0.53 0.00 0.00 176.83 177.97 1iyy h ASP 15 N 0.07 0.00 0.61 6.23 3.32 -0.60 -2.73 116.42 123.32 1iyy h ASP 15 Ca -0.25 0.00 -0.17 0.00 0.02 0.00 0.00 57.03 56.64 1iyy h ASP 15 Cb 2.02 0.00 -0.02 0.00 0.22 0.00 0.00 39.33 41.55 1iyy h ASP 15 CO 0.16 0.23 -0.76 0.58 -1.72 0.00 0.00 179.24 177.74 1iyy h VAL 16 N 0.00 1.49 -0.45 -1.35 2.07 -0.97 -3.04 116.25 114.00 1iyy h VAL 16 Ca -0.00 -2.44 -0.01 0.00 0.82 0.00 0.00 66.70 65.07 1iyy h VAL 16 Cb 0.84 2.32 -0.02 0.00 -1.52 0.00 0.00 31.29 32.91 1iyy h VAL 16 CO 0.03 0.71 0.25 -1.28 0.02 0.00 0.00 177.57 177.30 1iyy h SER 17 N 0.07 0.55 -0.74 0.57 0.87 -1.37 0.72 113.55 114.22 1iyy h SER 17 Ca -0.02 -0.08 0.01 0.00 -1.23 0.00 0.00 61.79 60.47 1iyy h SER 17 Cb 1.33 -0.14 -0.04 0.00 -0.44 0.00 0.00 62.40 63.11 1iyy h SER 17 CO 0.11 0.47 0.49 0.74 -0.53 0.00 0.00 176.83 178.10 1iyy h THR 18 N 0.59 1.19 0.00 2.23 2.02 -1.56 0.20 112.91 117.58 1iyy h THR 18 Ca 0.16 -0.36 0.00 0.00 0.77 0.00 0.00 66.41 66.98 1iyy h THR 18 Cb 0.03 0.11 0.00 0.00 -1.74 0.00 0.00 68.15 66.55 1iyy h THR 18 CO -0.03 0.19 0.00 0.00 0.37 0.00 0.00 175.52 176.05 1iyy n ALA 19 N -2.31 2.07 0.11 6.16 0.00 -0.87 -2.39 120.51 123.28 1iyy n ALA 19 Ca 0.07 -0.01 0.08 0.00 0.00 0.00 0.00 53.44 53.57 1iyy n ALA 19 Cb 0.02 -1.42 0.01 0.00 0.00 0.00 0.00 19.45 18.05 1iyy n ALA 19 CO 0.00 0.00 0.00 0.37 0.00 0.00 0.00 177.50 177.87 1iyy h GLN 20 N 0.00 0.00 0.00 0.00 -0.00 0.30 -3.24 115.11 112.17 1iyy h GLN 20 Ca 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 58.65 58.65 1iyy h GLN 20 Cb 0.55 0.00 0.00 0.00 0.00 0.00 0.00 27.48 28.03 1iyy h GLN 20 CO 0.00 0.13 -0.35 0.00 0.00 0.00 0.00 178.83 178.61 1iyy n ALA 21 N -2.23 2.86 -0.06 3.38 0.00 0.45 -2.89 120.51 122.02 1iyy n ALA 21 Ca -0.02 -0.21 -0.06 0.00 0.00 0.00 0.00 53.44 53.16 1iyy n ALA 21 Cb 0.64 -1.27 -0.05 0.00 0.00 0.00 0.00 19.45 18.76 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 2.75 0.01 0.00 0.00 0.00 -1.55 -1.51 119.26 118.97 1iyy h ALA 22 Ca 0.00 -0.28 -0.01 0.00 0.00 0.00 0.00 54.91 54.63 1iyy h ALA 22 Cb 0.62 0.08 -0.00 0.00 0.00 0.00 0.00 17.79 18.49 1iyy h ALA 22 CO 0.00 0.08 -0.04 0.78 0.00 0.00 0.00 179.25 180.07 1iyy h GLY 23 N -1.00 0.00 0.00 0.00 0.00 -1.70 -2.63 103.07 97.74 1iyy h GLY 23 Ca -0.02 0.00 0.00 0.00 0.00 0.00 0.00 47.33 47.31 1iyy h GLY 23 CO -0.01 0.00 -0.05 -1.82 0.00 0.00 0.00 176.54 174.66 1iyy h TYR 24 N 0.00 0.00 -0.93 5.60 3.20 -1.61 -2.65 116.97 120.58 1iyy h TYR 24 Ca -0.00 0.00 0.27 0.00 3.14 0.00 0.00 58.73 62.14 1iyy h TYR 24 Cb 0.36 0.00 -0.15 0.00 1.54 0.00 0.00 36.73 38.48 1iyy h TYR 24 CO 0.00 0.00 0.31 0.37 -1.64 0.00 0.00 178.16 177.20 1iyy h GLN 25 N -0.76 0.19 -0.46 1.82 4.15 -1.27 0.78 115.11 119.57 1iyy h GLN 25 Ca 0.00 -0.01 -0.04 0.00 0.77 0.00 0.00 58.65 59.37 1iyy h GLN 25 Cb 0.05 -0.04 -0.02 0.00 0.21 0.00 0.00 27.48 27.68 1iyy h GLN 25 CO 0.00 0.13 0.14 1.25 -1.93 0.00 0.00 178.83 178.41 1iyy h LEU 26 N 0.20 0.68 -0.81 -2.39 7.12 -1.59 -0.85 115.31 117.66 1iyy h LEU 26 Ca 0.62 -0.21 0.00 0.00 0.13 0.00 0.00 57.88 58.42 1iyy h LEU 26 Cb 1.34 -0.18 0.00 0.00 -0.53 0.00 0.00 40.66 41.29 1iyy h LEU 26 CO -0.68 0.71 0.00 1.57 -0.13 0.00 0.00 178.44 179.91 1iyy n HIS 27 N -4.53 0.77 -0.03 1.25 -0.00 0.25 -2.23 115.22 110.71 1iyy n HIS 27 Ca 0.01 0.32 -0.02 0.00 0.46 0.00 0.00 57.72 58.49 1iyy n HIS 27 Cb 0.19 -1.02 -0.13 0.00 -0.12 0.00 0.00 29.99 28.92 1iyy n HIS 27 CO 0.00 0.00 0.00 -1.91 0.46 0.00 0.00 176.34 174.89 1iyy n GLU 28 N -2.22 0.65 0.01 1.57 4.07 0.31 -4.10 120.64 120.92 1iyy n GLU 28 Ca 0.01 0.06 0.12 0.00 -0.06 0.00 0.00 57.16 57.30 1iyy n GLU 28 Cb 0.19 -1.65 0.30 0.00 -0.06 0.00 0.00 31.44 30.23 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 -2.72 0.44 0.00 4.31 2.03 -0.41 -4.91 116.55 115.29 1iyy n ASP 29 Ca -0.17 -0.09 0.00 0.00 0.52 0.00 0.00 54.79 55.05 1iyy n ASP 29 Cb 0.91 0.11 0.00 0.00 -0.72 0.00 0.00 41.12 41.42 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 1.48 0.77 0.00 0.27 0.00 -0.95 -5.00 105.19 101.78 1iyy n GLY 30 Ca 0.06 0.00 0.00 0.00 0.00 0.00 0.00 46.02 46.08 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 -2.02 0.01 -4.58 1.61 -0.58 -1.22 -5.05 120.64 108.81 1iyy n GLU 31 Ca 0.00 0.00 -0.28 0.00 -0.42 0.00 0.00 57.16 56.46 1iyy n GLU 31 Cb 0.01 0.00 -0.08 0.00 -0.57 0.00 0.00 31.44 30.80 1iyy n GLU 31 CO 0.00 0.00 0.00 0.99 -0.48 0.00 0.00 177.13 177.64 1iyy s THR 32 N -0.93 0.74 0.00 2.62 2.01 -1.26 -4.79 115.64 114.03 1iyy s THR 32 Ca 0.00 -2.00 0.00 0.00 0.31 0.00 0.00 61.69 60.00 1iyy s THR 32 Cb 0.00 -2.30 0.00 0.00 0.01 0.00 0.00 72.50 70.21 1iyy s THR 32 CO 0.00 0.00 0.00 0.52 -0.69 0.00 0.00 174.62 174.45 1iyy n VAL 33 N -1.01 0.00 -2.85 3.82 0.31 -1.26 -4.85 118.33 112.49 1iyy n VAL 33 Ca -0.09 0.00 -0.26 0.00 -0.01 0.00 0.00 64.34 63.98 1iyy n VAL 33 Cb 0.65 -0.01 -0.03 0.00 -0.91 0.00 0.00 33.84 33.55 1iyy n VAL 33 CO 0.00 0.00 0.00 0.61 -1.32 0.00 0.00 176.83 176.12 1iyy n GLY 34 N 3.83 5.45 3.16 2.92 0.00 -1.26 -4.85 105.19 114.45 1iyy n GLY 34 Ca 0.00 -2.67 0.00 0.00 0.00 0.00 0.00 46.02 43.35 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 -0.25 0.00 -0.12 1.61 2.88 -1.26 -4.71 113.62 111.76 1iyy n SER 35 Ca 0.32 0.00 0.04 0.00 -1.33 0.00 0.00 58.87 57.90 1iyy n SER 35 Cb 0.48 -0.07 -0.02 0.00 -0.75 0.00 0.00 64.21 63.84 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 0.00 0.84 -1.12 -3.46 4.13 -1.26 -5.10 115.26 109.29 1iyy n ASN 36 Ca 0.00 -0.92 0.09 0.00 1.68 0.00 0.00 54.58 55.43 1iyy n ASN 36 Cb 0.00 0.68 -0.02 0.00 -1.54 0.00 0.00 39.78 38.90 1iyy n ASN 36 CO 0.00 0.00 0.00 -0.24 0.28 0.00 0.00 177.26 177.30 1iyy n SER 37 N -0.64 -6.69 0.00 6.41 2.88 -1.26 -4.92 113.62 109.39 1iyy n SER 37 Ca 0.03 0.72 0.00 0.00 -1.33 0.00 0.00 58.87 58.29 1iyy n SER 37 Cb 0.16 -2.06 0.00 0.00 -0.75 0.00 0.00 64.21 61.57 1iyy n SER 37 CO 0.00 0.00 0.00 0.00 -1.23 0.00 0.00 175.04 173.81 1iyy n TYR 38 N -2.89 0.00 -2.33 0.66 4.19 -1.26 -4.66 117.16 110.87 1iyy n TYR 38 Ca 0.00 0.00 -0.40 0.00 3.31 0.00 0.00 57.90 60.81 1iyy n TYR 38 Cb 0.31 0.00 -0.03 0.00 0.49 0.00 0.00 39.34 40.11 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 0.00 2.99 0.29 2.98 0.04 -1.26 -4.57 135.00 135.47 1iyy s PRO 39 Ca 0.00 0.18 0.02 0.00 0.04 0.00 0.00 61.00 61.24 1iyy s PRO 39 Cb 0.00 -4.25 -0.01 0.00 0.04 0.00 0.00 34.50 30.28 1iyy s PRO 39 CO 0.00 -2.35 0.33 0.72 0.04 0.00 0.00 177.00 175.74 1iyy n HIS 40 N 10.71 -1.00 -2.15 0.56 -0.00 -1.19 -4.66 115.22 117.49 1iyy n HIS 40 Ca 0.11 -2.20 -0.33 0.00 -0.00 0.00 0.00 57.72 55.30 1iyy n HIS 40 Cb 0.50 0.36 0.00 0.00 -0.00 0.00 0.00 29.99 30.86 1iyy n HIS 40 CO 0.00 0.00 0.00 0.21 -0.00 0.00 0.00 176.34 176.55 1iyy s LYS 41 N -2.91 3.44 0.05 -0.41 2.36 -1.26 -0.07 119.74 120.94 1iyy s LYS 41 Ca 0.29 1.20 0.07 0.00 -2.55 0.00 0.00 55.97 54.99 1iyy s LYS 41 Cb 0.00 -2.05 -0.03 0.00 -1.05 0.00 0.00 37.83 34.71 1iyy s LYS 41 CO 0.21 -0.71 -0.20 -0.47 1.55 0.00 0.00 175.35 175.73 1iyy s TYR 42 N -2.40 1.71 -0.67 4.03 5.04 -0.34 -4.39 117.35 120.32 1iyy s TYR 42 Ca 0.64 -0.38 0.05 0.00 -2.44 0.00 0.00 57.07 54.94 1iyy s TYR 42 Cb -0.16 -1.01 0.29 0.00 0.35 0.00 0.00 41.96 41.44 1iyy s TYR 42 CO 0.34 0.10 0.93 -1.71 -1.34 0.00 0.00 175.55 173.87 1iyy n ASN 43 N 1.75 4.41 -4.28 4.32 2.85 -1.26 -4.00 115.26 119.05 1iyy n ASN 43 Ca -0.18 -3.54 -0.41 0.00 -0.11 0.00 0.00 54.58 50.34 1iyy n ASN 43 Cb 0.54 -0.70 0.00 0.00 1.24 0.00 0.00 39.78 40.85 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 0.45 -3.10 -0.01 1.20 0.23 -1.26 -4.92 115.26 107.85 1iyy n ASN 44 Ca 0.31 0.77 -0.02 0.00 -0.53 0.00 0.00 54.58 55.11 1iyy n ASN 44 Cb 0.39 -0.87 -0.01 0.00 -2.08 0.00 0.00 39.78 37.21 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 -1.16 0.00 -0.33 -2.53 4.01 -1.26 -4.71 117.16 111.19 1iyy n TYR 45 Ca 0.10 0.00 0.11 0.00 -0.16 0.00 0.00 57.90 57.95 1iyy n TYR 45 Cb 0.42 -0.07 0.22 0.00 -0.31 0.00 0.00 39.34 39.60 1iyy n TYR 45 CO 0.00 0.00 0.00 -1.91 -0.46 0.00 0.00 176.86 174.49 1iyy n GLU 46 N -2.81 -0.08 0.00 -0.72 2.13 -1.26 -4.68 120.64 113.22 1iyy n GLU 46 Ca -0.04 1.42 0.00 0.00 0.66 0.00 0.00 57.16 59.20 1iyy n GLU 46 Cb 0.53 -2.20 0.00 0.00 0.27 0.00 0.00 31.44 30.04 1iyy n GLU 46 CO 0.00 0.00 0.00 0.41 -0.41 0.00 0.00 177.13 177.13 1iyy n GLY 47 N -1.52 0.04 3.37 8.31 0.00 -1.26 -5.09 105.19 109.05 1iyy n GLY 47 Ca 0.19 0.00 -0.46 0.00 0.00 0.00 0.00 46.02 45.75 1iyy n GLY 47 CO 0.00 0.00 0.00 -1.36 0.00 0.00 0.00 173.32 171.96 1iyy s PHE 48 N -0.01 3.49 -0.75 1.61 0.08 -1.26 -4.95 117.98 116.19 1iyy s PHE 48 Ca 0.00 -1.72 0.01 0.00 0.12 0.00 0.00 56.93 55.35 1iyy s PHE 48 Cb 0.00 -3.99 0.18 0.00 -0.57 0.00 0.00 43.02 38.65 1iyy s PHE 48 CO 0.00 -1.18 0.57 0.34 -0.10 0.00 0.00 175.22 174.85 1iyy s ASP 49 N 2.77 5.26 0.92 1.36 2.15 -1.26 -4.91 116.67 122.97 1iyy s ASP 49 Ca 0.22 -3.60 0.00 0.00 0.43 0.00 0.00 52.55 49.60 1iyy s ASP 49 Cb -0.10 -1.77 0.00 0.00 -0.30 0.00 0.00 42.92 40.76 1iyy s ASP 49 CO -0.08 -0.17 0.00 0.49 -0.17 0.00 0.00 175.17 175.24 1iyy n PHE 50 N 2.40 -3.54 -0.76 -5.34 3.72 -1.26 -4.97 117.46 107.70 1iyy n PHE 50 Ca 0.17 0.00 0.08 0.00 -0.05 0.00 0.00 57.45 57.65 1iyy n PHE 50 Cb 0.36 0.00 0.25 0.00 -0.94 0.00 0.00 39.48 39.15 1iyy n PHE 50 CO 0.00 0.00 0.00 0.43 -0.05 0.00 0.00 176.76 177.14 1iyy n SER 51 N -2.77 3.82 0.04 4.37 7.64 -1.26 -4.64 113.62 120.82 1iyy n SER 51 Ca 0.00 -2.72 -0.03 0.00 1.01 0.00 0.00 58.87 57.13 1iyy n SER 51 Cb 0.00 -0.48 -0.01 0.00 -1.01 0.00 0.00 64.21 62.71 1iyy n SER 51 CO 0.00 0.00 0.00 0.58 -3.01 0.00 0.00 175.04 172.61 1iyy h VAL 52 N 2.15 0.00 -1.79 0.44 2.07 -1.92 -3.50 116.25 113.70 1iyy h VAL 52 Ca 0.00 -0.84 0.21 0.00 0.82 0.00 0.00 66.70 66.89 1iyy h VAL 52 Cb 1.30 0.00 -0.16 0.00 -1.52 0.00 0.00 31.29 30.91 1iyy h VAL 52 CO 0.19 0.00 0.69 -0.44 0.02 0.00 0.00 177.57 178.02 1iyy s SER 53 N -5.29 -0.20 -0.05 0.57 0.01 -1.26 -5.02 113.70 102.45 1iyy s SER 53 Ca -0.03 -0.04 -0.24 0.00 1.31 0.00 0.00 55.95 56.95 1iyy s SER 53 Cb 0.00 0.25 -0.19 0.00 0.21 0.00 0.00 66.02 66.29 1iyy s SER 53 CO 0.09 -0.41 1.04 0.28 0.41 0.00 0.00 173.24 174.65 1iyy h SER 54 N 2.00 -0.09 -0.89 2.44 0.02 -1.95 -3.39 113.55 111.69 1iyy h SER 54 Ca -0.17 -0.48 -0.51 0.00 -0.84 0.00 0.00 61.79 59.79 1iyy h SER 54 Cb 1.20 0.02 -0.08 0.00 0.14 0.00 0.00 62.40 63.69 1iyy h SER 54 CO 0.26 0.48 1.39 -2.16 -1.14 0.00 0.00 176.83 175.67 1iyy s PRO 55 N -3.68 3.28 0.45 3.45 0.04 -1.26 -4.97 135.00 132.32 1iyy s PRO 55 Ca -0.15 -1.08 -0.08 0.00 0.04 0.00 0.00 61.00 59.73 1iyy s PRO 55 Cb 0.01 -5.31 0.11 0.00 0.04 0.00 0.00 34.50 29.35 1iyy s PRO 55 CO 0.59 -2.72 0.59 0.66 0.04 0.00 0.00 177.00 176.17 1iyy n TYR 56 N 10.71 -3.94 -3.68 0.56 4.01 -1.26 -4.67 117.16 118.89 1iyy n TYR 56 Ca 0.39 -0.53 -0.11 0.00 -0.16 0.00 0.00 57.90 57.50 1iyy n TYR 56 Cb 0.49 -0.47 -0.09 0.00 -0.31 0.00 0.00 39.34 38.95 1iyy n TYR 56 CO 0.00 0.00 0.00 0.71 -0.46 0.00 0.00 176.86 177.11 1iyy s TYR 57 N -2.28 -0.70 0.02 -0.72 1.51 -0.50 -1.20 117.35 113.48 1iyy s TYR 57 Ca 0.34 1.54 -0.08 0.00 -1.01 0.00 0.00 57.07 57.87 1iyy s TYR 57 Cb -0.01 0.32 -0.05 0.00 -0.11 0.00 0.00 41.96 42.11 1iyy s TYR 57 CO 0.24 -0.36 0.30 -1.83 -1.11 0.00 0.00 175.55 172.79 1iyy s GLU 58 N 0.94 3.63 -0.28 -0.62 -1.05 0.90 -2.89 118.70 119.32 1iyy s GLU 58 Ca -0.05 -0.00 -0.21 0.00 -0.15 0.00 0.00 54.97 54.55 1iyy s GLU 58 Cb -0.06 -3.07 0.08 0.00 -0.44 0.00 0.00 34.13 30.64 1iyy s GLU 58 CO -0.08 0.64 0.75 -0.46 0.95 0.00 0.00 175.26 177.06 1iyy s TRP 59 N -1.30 -0.85 0.48 4.83 -0.11 -1.25 -3.15 118.94 117.60 1iyy s TRP 59 Ca 0.28 1.89 -0.22 0.00 1.22 0.00 0.00 56.10 59.27 1iyy s TRP 59 Cb -0.13 0.41 -0.07 0.00 -1.50 0.00 0.00 33.47 32.18 1iyy s TRP 59 CO 0.16 -0.41 1.16 -1.25 -4.62 0.00 0.00 176.95 171.99 1iyy s PRO 60 N 0.85 3.66 -0.05 5.86 0.04 -1.26 -3.12 135.00 140.98 1iyy s PRO 60 Ca -0.04 1.75 0.06 0.00 0.04 0.00 0.00 61.00 62.81 1iyy s PRO 60 Cb -0.05 -2.31 -0.02 0.00 0.04 0.00 0.00 34.50 32.16 1iyy s PRO 60 CO -0.08 -0.63 -0.24 -1.50 0.04 0.00 0.00 177.00 174.60 1iyy s ILE 61 N -1.59 2.22 0.44 0.56 1.10 -1.26 -4.83 121.20 117.84 1iyy s ILE 61 Ca 0.66 -1.02 0.05 0.00 -0.51 0.00 0.00 60.65 59.82 1iyy s ILE 61 Cb -0.28 -1.80 -0.06 0.00 0.15 0.00 0.00 42.46 40.47 1iyy s ILE 61 CO 0.33 0.57 0.01 -0.76 -2.11 0.00 0.00 174.94 172.99 1iyy s LEU 62 N -0.38 2.67 -0.21 8.50 1.43 -1.26 -4.86 118.68 124.57 1iyy s LEU 62 Ca 0.03 -1.47 0.11 0.00 -1.03 0.00 0.00 54.13 51.78 1iyy s LEU 62 Cb -0.12 -0.83 0.42 0.00 0.03 0.00 0.00 46.19 45.69 1iyy s LEU 62 CO 0.02 -0.59 1.24 -1.54 0.23 0.00 0.00 176.35 175.71 1iyy n SER 63 N -1.06 1.79 0.00 2.29 3.41 -1.26 -4.92 113.62 113.87 1iyy n SER 63 Ca -0.10 -3.87 0.00 0.00 -0.26 0.00 0.00 58.87 54.64 1iyy n SER 63 Cb 0.67 -0.53 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 -0.24 -0.16 0.00 0.00 175.04 174.64 1iyy n SER 64 N -1.13 0.00 -3.50 4.04 2.88 -1.26 -5.08 113.62 109.57 1iyy n SER 64 Ca 0.20 0.00 -0.27 0.00 -1.33 0.00 0.00 58.87 57.47 1iyy n SER 64 Cb 0.72 0.00 -0.09 0.00 -0.75 0.00 0.00 64.21 64.09 1iyy n SER 64 CO 0.00 0.00 0.00 0.61 -1.23 0.00 0.00 175.04 174.42 1iyy n GLY 65 N 2.76 4.49 3.57 0.46 0.00 -1.26 -5.04 105.19 110.17 1iyy n GLY 65 Ca 0.00 -2.63 -0.07 0.00 0.00 0.00 0.00 46.02 43.31 1iyy n GLY 65 CO 0.00 0.00 0.00 -0.35 0.00 0.00 0.00 173.32 172.97 1iyy s ASP 66 N -2.16 -0.28 0.26 1.61 2.15 -1.26 -5.16 116.67 111.84 1iyy s ASP 66 Ca 0.37 0.15 -0.03 0.00 0.43 0.00 0.00 52.55 53.46 1iyy s ASP 66 Cb 0.11 0.26 -0.05 0.00 -0.30 0.00 0.00 42.92 42.94 1iyy s ASP 66 CO -0.05 -0.36 0.50 -0.69 -0.17 0.00 0.00 175.17 174.40 1iyy s VAL 67 N -2.01 5.08 -1.10 1.11 1.01 -1.26 -4.87 120.40 118.37 1iyy s VAL 67 Ca 0.04 -0.10 -0.23 0.00 0.00 0.00 0.00 61.98 61.69 1iyy s VAL 67 Cb -0.01 -3.74 -0.03 0.00 0.00 0.00 0.00 36.38 32.60 1iyy s VAL 67 CO -0.04 -0.29 1.84 -0.47 0.00 0.00 0.00 175.10 176.15 1iyy s TYR 68 N -2.03 2.12 -1.48 5.22 5.04 -1.26 -4.68 117.35 120.28 1iyy s TYR 68 Ca 0.42 0.00 0.30 0.00 -2.44 0.00 0.00 57.07 55.35 1iyy s TYR 68 Cb -0.11 -4.23 1.47 0.00 0.35 0.00 0.00 41.96 39.44 1iyy s TYR 68 CO 0.30 -1.56 2.02 0.45 -1.34 0.00 0.00 175.55 175.41 1iyy n SER 69 N 12.56 0.10 0.00 4.32 2.88 -1.26 -4.75 113.62 127.47 1iyy n SER 69 Ca 0.43 -0.25 0.00 0.00 -1.33 0.00 0.00 58.87 57.71 1iyy n SER 69 Cb 0.47 -0.23 0.00 0.00 -0.75 0.00 0.00 64.21 63.70 1iyy n SER 69 CO 0.00 0.00 0.00 0.61 -1.23 0.00 0.00 175.04 174.42 1iyy n GLY 70 N 1.28 1.61 5.19 0.46 0.00 -1.26 -4.19 105.19 108.28 1iyy n GLY 70 Ca 0.15 -0.11 0.00 0.00 0.00 0.00 0.00 46.02 46.06 1iyy n GLY 70 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 1iyy n GLY 71 N 0.00 -1.24 3.30 -0.02 0.00 -1.26 -4.94 105.19 101.03 1iyy n GLY 71 Ca 0.00 -1.44 -0.19 0.00 0.00 0.00 0.00 46.02 44.39 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 2.37 1.03 1.61 0.15 -1.26 -5.15 113.70 108.45 1iyy s SER 72 Ca 0.00 -0.89 -0.09 0.00 0.70 0.00 0.00 55.95 55.66 1iyy s SER 72 Cb 0.00 -0.11 0.13 0.00 -1.71 0.00 0.00 66.02 64.32 1iyy s SER 72 CO 0.00 -0.12 0.67 -0.81 1.20 0.00 0.00 173.24 174.18 1iyy n PRO 73 N 0.17 -0.99 0.00 5.44 -0.04 -1.26 -4.95 135.00 133.37 1iyy n PRO 73 Ca -0.12 -1.05 0.00 0.00 -0.04 0.00 0.00 63.50 62.29 1iyy n PRO 73 Cb 0.58 -0.75 0.00 0.00 -0.04 0.00 0.00 33.50 33.29 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 0.06 -1.86 5.32 0.55 0.00 -1.26 -4.93 105.19 103.06 1iyy n GLY 74 Ca 0.09 -1.66 0.00 0.00 0.00 0.00 0.00 46.02 44.45 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 0.35 0.00 -2.35 4.61 0.00 -1.08 -4.63 120.51 117.41 1iyy n ALA 75 Ca 0.00 0.00 -0.10 0.00 0.00 0.00 0.00 53.44 53.34 1iyy n ALA 75 Cb 0.00 0.00 -0.10 0.00 0.00 0.00 0.00 19.45 19.35 1iyy n ALA 75 CO 0.00 0.00 0.00 -0.51 0.00 0.00 0.00 177.50 176.99 1iyy s ASP 76 N -4.00 0.87 -0.30 0.00 1.01 -1.26 -0.36 116.67 112.63 1iyy s ASP 76 Ca 0.00 -0.88 -0.13 0.00 0.71 0.00 0.00 52.55 52.26 1iyy s ASP 76 Cb 0.00 0.11 0.17 0.00 1.01 0.00 0.00 42.92 44.21 1iyy s ASP 76 CO 0.00 -0.43 0.97 -0.60 0.21 0.00 0.00 175.17 175.32 1iyy s ARG 77 N -3.23 0.28 -0.04 8.23 3.52 -0.00 -4.24 118.95 123.46 1iyy s ARG 77 Ca 0.04 0.59 -0.19 0.00 -0.13 0.00 0.00 55.73 56.05 1iyy s ARG 77 Cb 0.02 0.34 -0.05 0.00 -1.56 0.00 0.00 34.95 33.70 1iyy s ARG 77 CO -0.05 -0.20 0.52 0.54 -0.81 0.00 0.00 175.30 175.30 1iyy s VAL 78 N 2.70 5.03 0.36 7.11 0.11 -1.18 -0.93 120.40 133.59 1iyy s VAL 78 Ca 0.01 1.06 0.06 0.00 -2.93 0.00 0.00 61.98 60.18 1iyy s VAL 78 Cb -0.09 -3.85 -0.01 0.00 -1.53 0.00 0.00 36.38 30.91 1iyy s VAL 78 CO -0.15 0.41 0.51 -0.69 -3.33 0.00 0.00 175.10 171.85 1iyy s VAL 79 N -0.06 4.01 0.00 2.04 1.01 -0.90 -3.90 120.40 122.61 1iyy s VAL 79 Ca 0.28 -0.92 0.00 0.00 0.00 0.00 0.00 61.98 61.34 1iyy s VAL 79 Cb -0.17 -3.40 0.00 0.00 0.00 0.00 0.00 36.38 32.81 1iyy s VAL 79 CO 0.14 -0.18 0.00 2.22 0.00 0.00 0.00 175.10 177.28 1iyy n PHE 80 N -1.72 -0.71 0.00 5.22 -1.74 -1.14 -1.50 117.46 115.86 1iyy n PHE 80 Ca 0.00 0.00 0.00 0.00 -0.56 0.00 0.00 57.45 56.89 1iyy n PHE 80 Cb 0.58 0.00 0.00 0.00 1.52 0.00 0.00 39.48 41.58 1iyy n PHE 80 CO 0.00 0.00 0.00 0.27 -0.56 0.00 0.00 176.76 176.47 1iyy n ASN 81 N -0.71 1.27 0.00 5.98 0.23 -1.26 -1.41 115.26 119.35 1iyy n ASN 81 Ca 0.00 0.00 0.00 0.00 -0.53 0.00 0.00 54.58 54.05 1iyy n ASN 81 Cb 0.00 0.00 0.00 0.00 -2.08 0.00 0.00 39.78 37.70 1iyy n ASN 81 CO 0.00 0.00 0.00 -0.62 -0.93 0.00 0.00 177.26 175.71 1iyy n GLU 82 N -2.38 0.00 -0.01 -3.83 1.02 -1.26 -4.84 120.64 109.35 1iyy n GLU 82 Ca 0.00 0.00 0.13 0.00 -0.02 0.00 0.00 57.16 57.27 1iyy n GLU 82 Cb 0.28 0.00 0.47 0.00 -0.02 0.00 0.00 31.44 32.17 1iyy n GLU 82 CO 0.00 0.00 0.00 -1.71 1.18 0.00 0.00 177.13 176.60 1iyy n ASN 83 N 0.00 1.66 -1.72 1.62 2.85 -1.26 -4.91 115.26 113.51 1iyy n ASN 83 Ca 0.00 -1.57 -0.16 0.00 -0.11 0.00 0.00 54.58 52.74 1iyy n ASN 83 Cb 0.00 -0.01 -0.02 0.00 1.24 0.00 0.00 39.78 40.99 1iyy n ASN 83 CO 0.00 0.00 0.00 -3.20 -2.11 0.00 0.00 177.26 171.95 1iyy n ASN 84 N 0.30 -4.79 0.19 1.20 5.15 -1.26 -4.85 115.26 111.20 1iyy n ASN 84 Ca 0.18 0.05 0.05 0.00 -0.60 0.00 0.00 54.58 54.26 1iyy n ASN 84 Cb 0.38 -3.87 0.36 0.00 -0.53 0.00 0.00 39.78 36.12 1iyy n ASN 84 CO 0.00 0.00 0.00 1.56 1.40 0.00 0.00 177.26 180.22 1iyy h GLN 85 N 0.00 0.00 -0.94 1.20 4.20 -1.95 -3.49 115.11 114.12 1iyy h GLN 85 Ca -0.37 0.00 0.00 0.00 0.06 0.00 0.00 58.65 58.34 1iyy h GLN 85 Cb 1.24 0.00 0.00 0.00 0.30 0.00 0.00 27.48 29.02 1iyy h GLN 85 CO 0.45 0.38 0.00 -0.11 -0.67 0.00 0.00 178.83 178.88 1iyy n LEU 86 N -3.73 -1.19 -0.02 1.46 -0.00 -1.26 -5.00 117.00 107.24 1iyy n LEU 86 Ca -0.01 0.00 -0.21 0.00 -0.00 0.00 0.00 56.01 55.79 1iyy n LEU 86 Cb 0.46 -0.60 -0.13 0.00 -0.00 0.00 0.00 43.42 43.16 1iyy n LEU 86 CO 0.37 0.00 -0.48 0.00 -0.00 0.00 0.00 177.39 177.29 1iyy h ALA 87 N 0.00 0.23 0.00 1.96 0.00 -1.59 -3.46 119.26 116.40 1iyy h ALA 87 Ca 0.00 -1.14 0.00 0.00 0.00 0.00 0.00 54.91 53.77 1iyy h ALA 87 Cb 0.00 0.56 0.00 0.00 0.00 0.00 0.00 17.79 18.35 1iyy h ALA 87 CO 0.00 0.84 0.00 0.41 0.00 0.00 0.00 179.25 180.50 1iyy n GLY 88 N 1.70 -0.52 2.55 0.00 0.00 -1.24 -4.78 105.19 102.90 1iyy n GLY 88 Ca -0.27 -0.92 -0.28 0.00 0.00 0.00 0.00 46.02 44.54 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 -3.10 -0.08 0.32 1.61 1.01 -1.26 -2.11 120.40 116.80 1iyy s VAL 89 Ca 0.00 -0.80 -0.24 0.00 0.00 0.00 0.00 61.98 60.94 1iyy s VAL 89 Cb 0.00 -0.99 -0.10 0.00 0.00 0.00 0.00 36.38 35.30 1iyy s VAL 89 CO 0.00 -0.73 0.91 0.27 0.00 0.00 0.00 175.10 175.55 1iyy s ILE 90 N 2.05 4.30 -0.05 2.22 -0.00 -0.10 -3.00 121.20 126.62 1iyy s ILE 90 Ca 0.10 1.69 0.02 0.00 -0.00 0.00 0.00 60.65 62.45 1iyy s ILE 90 Cb -0.16 -3.93 0.01 0.00 -0.00 0.00 0.00 42.46 38.38 1iyy s ILE 90 CO -0.34 0.08 -0.10 0.28 -0.00 0.00 0.00 174.94 174.85 1iyy s THR 91 N -1.69 0.95 -1.20 8.37 -1.32 -1.13 -0.82 115.64 118.80 1iyy s THR 91 Ca 0.51 -0.40 -0.12 0.00 -1.21 0.00 0.00 61.69 60.47 1iyy s THR 91 Cb -0.17 -0.87 0.19 0.00 -1.51 0.00 0.00 72.50 70.15 1iyy s THR 91 CO 0.22 0.30 1.41 1.41 -2.21 0.00 0.00 174.62 175.75 1iyy n HIS 92 N 3.65 4.87 -3.25 9.09 8.25 0.51 -2.68 115.22 135.66 1iyy n HIS 92 Ca -0.22 -3.42 0.03 0.00 -0.26 0.00 0.00 57.72 53.86 1iyy n HIS 92 Cb 0.52 -2.07 -0.04 0.00 1.12 0.00 0.00 29.99 29.53 1iyy n HIS 92 CO 0.00 0.00 0.00 0.99 0.64 0.00 0.00 176.34 177.97 1iyy s THR 93 N 0.88 -0.25 0.00 1.59 2.01 -1.26 -2.64 115.64 115.97 1iyy s THR 93 Ca 0.40 0.00 0.00 0.00 0.31 0.00 0.00 61.69 62.40 1iyy s THR 93 Cb -0.03 -1.00 0.00 0.00 0.01 0.00 0.00 72.50 71.48 1iyy s THR 93 CO -0.01 0.00 0.00 0.61 -0.69 0.00 0.00 174.62 174.53 1iyy n GLY 94 N 4.87 0.99 3.09 4.40 0.00 -1.26 -4.98 105.19 112.30 1iyy n GLY 94 Ca -0.08 0.00 -0.12 0.00 0.00 0.00 0.00 46.02 45.83 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 -2.00 -0.37 0.33 4.61 0.00 -1.26 -5.00 121.76 118.07 1iyy s ALA 95 Ca 0.00 0.09 -0.25 0.00 0.00 0.00 0.00 51.96 51.80 1iyy s ALA 95 Cb 0.00 -0.03 -0.15 0.00 0.00 0.00 0.00 23.12 22.95 1iyy s ALA 95 CO 0.00 -0.17 0.58 0.43 0.00 0.00 0.00 175.76 176.60 1iyy n SER 96 N 1.97 -0.78 -3.83 0.00 7.64 -1.26 0.57 113.62 117.93 1iyy n SER 96 Ca -0.19 1.02 -0.30 0.00 1.01 0.00 0.00 58.87 60.40 1iyy n SER 96 Cb 0.57 -1.07 0.00 0.00 -1.01 0.00 0.00 64.21 62.69 1iyy n SER 96 CO 0.00 0.00 0.00 0.61 -3.01 0.00 0.00 175.04 172.64 1iyy n GLY 97 N 1.80 -0.48 3.95 0.23 0.00 -1.26 -1.18 105.19 108.25 1iyy n GLY 97 Ca 0.13 0.15 -0.30 0.00 0.00 0.00 0.00 46.02 45.99 1iyy n GLY 97 CO 0.00 0.00 0.00 0.70 0.00 0.00 0.00 173.32 174.02 1iyy n ASN 98 N -2.62 -0.53 -4.57 1.61 3.02 0.19 -4.72 115.26 107.65 1iyy n ASN 98 Ca 0.04 -1.01 -0.51 0.00 -0.03 0.00 0.00 54.58 53.07 1iyy n ASN 98 Cb 0.52 -1.28 -0.05 0.00 -0.61 0.00 0.00 39.78 38.36 1iyy n ASN 98 CO 0.00 0.00 0.00 0.59 -2.62 0.00 0.00 177.26 175.23 1iyy n ASN 99 N -2.00 1.27 -4.75 6.41 3.02 -0.32 -4.18 115.26 114.71 1iyy n ASN 99 Ca -0.05 1.14 -0.42 0.00 -0.03 0.00 0.00 54.58 55.22 1iyy n ASN 99 Cb 0.44 -1.18 -0.02 0.00 -0.61 0.00 0.00 39.78 38.42 1iyy n ASN 99 CO 0.00 0.00 0.00 -0.36 -2.62 0.00 0.00 177.26 174.28 1iyy s PHE 100 N 0.03 2.74 -0.03 3.10 0.08 -1.26 -4.46 117.98 118.18 1iyy s PHE 100 Ca 0.78 0.71 0.01 0.00 0.12 0.00 0.00 56.93 58.54 1iyy s PHE 100 Cb -0.92 -4.10 0.02 0.00 -0.57 0.00 0.00 43.02 37.45 1iyy s PHE 100 CO 0.51 -3.77 -0.00 0.14 -0.10 0.00 0.00 175.22 171.99 1iyy s VAL 101 N 0.13 0.20 -0.26 -0.44 -7.23 -1.09 -4.77 120.40 106.93 1iyy s VAL 101 Ca 0.65 0.05 -0.32 0.00 -1.81 0.00 0.00 61.98 60.55 1iyy s VAL 101 Cb -0.49 -0.28 -0.09 0.00 0.56 0.00 0.00 36.38 36.09 1iyy s VAL 101 CO 0.47 0.14 2.17 -1.84 -0.31 0.00 0.00 175.10 175.72 1iyy n GLU 102 N 4.02 1.57 -1.64 4.82 0.28 -1.26 -2.82 120.64 125.60 1iyy n GLU 102 Ca -0.26 0.45 -0.39 0.00 -0.16 0.00 0.00 57.16 56.80 1iyy n GLU 102 Cb 0.51 -2.80 0.03 0.00 1.43 0.00 0.00 31.44 30.61 1iyy n GLU 102 CO 0.00 0.00 0.00 0.00 -0.16 0.00 0.00 177.13 176.97