#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 0.57 -4.26 0.00 2.03 -0.80 -4.72 116.55 109.36 1iyy n ASP 3 Ca 0.00 -0.79 -0.43 0.00 0.52 0.00 0.00 54.79 54.09 1iyy n ASP 3 Cb 0.00 0.36 -0.03 0.00 -0.72 0.00 0.00 41.12 40.73 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 -0.36 3.87 -0.12 -0.67 2.02 -1.19 -4.93 117.35 115.97 1iyy s TYR 4 Ca 0.00 -2.46 0.02 0.00 -0.37 0.00 0.00 57.07 54.27 1iyy s TYR 4 Cb 0.00 -3.64 -0.01 0.00 -0.40 0.00 0.00 41.96 37.91 1iyy s TYR 4 CO 0.00 -0.92 -0.19 0.99 -1.57 0.00 0.00 175.55 173.86 1iyy s THR 5 N -0.49 2.48 -0.01 -0.71 2.01 -1.26 -1.49 115.64 116.16 1iyy s THR 5 Ca 0.23 -0.87 0.01 0.00 0.31 0.00 0.00 61.69 61.37 1iyy s THR 5 Cb -0.11 -1.99 0.02 0.00 0.01 0.00 0.00 72.50 70.43 1iyy s THR 5 CO -0.08 0.54 0.76 0.00 -0.69 0.00 0.00 174.62 175.15 1iyy n GLY 7 N -0.25 -0.41 2.31 0.00 0.00 -1.26 -4.94 105.19 100.65 1iyy n GLY 7 Ca 0.01 -0.02 -0.13 0.00 0.00 0.00 0.00 46.02 45.88 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 -0.16 -4.32 0.09 1.61 7.64 -1.26 -4.87 113.62 112.35 1iyy n SER 8 Ca -0.04 0.16 0.12 0.00 1.01 0.00 0.00 58.87 60.11 1iyy n SER 8 Cb 0.47 -3.24 0.07 0.00 -1.01 0.00 0.00 64.21 60.50 1iyy n SER 8 CO 0.00 0.00 0.00 0.78 -3.01 0.00 0.00 175.04 172.81 1iyy h ASN 9 N 0.00 0.00 -6.60 6.43 -0.26 -1.92 -3.49 115.58 109.75 1iyy h ASN 9 Ca -0.29 -0.11 -0.41 0.00 -0.56 0.00 0.00 56.30 54.93 1iyy h ASN 9 Cb 1.04 0.00 0.02 0.00 -1.06 0.00 0.00 38.32 38.32 1iyy h ASN 9 CO 0.38 0.06 -1.22 0.00 -1.06 0.00 0.00 177.43 175.59 1iyy s TYR 11 N -1.59 3.74 0.01 0.00 2.02 -0.55 -4.73 117.35 116.24 1iyy s TYR 11 Ca 0.35 1.73 -0.30 0.00 -0.37 0.00 0.00 57.07 58.49 1iyy s TYR 11 Cb -0.04 -3.12 -0.03 0.00 -0.40 0.00 0.00 41.96 38.37 1iyy s TYR 11 CO 0.88 -0.03 1.04 -1.12 -1.57 0.00 0.00 175.55 174.75 1iyy s SER 12 N 0.10 7.29 0.52 2.29 0.01 -1.23 -1.91 113.70 120.76 1iyy s SER 12 Ca 0.48 1.74 0.27 0.00 1.31 0.00 0.00 55.95 59.75 1iyy s SER 12 Cb -0.25 -2.57 1.47 0.00 0.21 0.00 0.00 66.02 64.88 1iyy s SER 12 CO 0.31 -0.33 1.80 0.77 0.41 0.00 0.00 173.24 176.20 1iyy h SER 13 N 6.84 0.00 0.34 2.44 4.64 -1.92 0.16 113.55 126.04 1iyy h SER 13 Ca -0.40 0.00 -0.32 0.00 -0.47 0.00 0.00 61.79 60.60 1iyy h SER 13 Cb 1.21 0.00 -0.05 0.00 -0.31 0.00 0.00 62.40 63.25 1iyy h SER 13 CO 0.77 0.00 -1.92 -1.54 -0.87 0.00 0.00 176.83 173.28 1iyy n SER 14 N -2.60 0.73 0.10 4.97 3.41 -1.26 -3.76 113.62 115.21 1iyy n SER 14 Ca -0.02 0.29 -0.05 0.00 -0.26 0.00 0.00 58.87 58.83 1iyy n SER 14 Cb 0.24 0.17 0.06 0.00 -0.26 0.00 0.00 64.21 64.42 1iyy n SER 14 CO 0.00 0.00 0.00 0.44 -0.16 0.00 0.00 175.04 175.32 1iyy h ASP 15 N 0.00 0.14 0.37 4.04 5.19 -1.15 -2.52 116.42 122.50 1iyy h ASP 15 Ca -0.37 -0.10 -0.03 0.00 -0.62 0.00 0.00 57.03 55.91 1iyy h ASP 15 Cb 2.07 -0.04 -0.00 0.00 0.18 0.00 0.00 39.33 41.54 1iyy h ASP 15 CO 0.06 0.84 -0.14 0.58 -3.12 0.00 0.00 179.24 177.46 1iyy h VAL 16 N 0.07 0.64 -0.23 -1.35 2.07 -1.21 -2.07 116.25 114.18 1iyy h VAL 16 Ca -0.02 -0.59 -0.20 0.00 0.82 0.00 0.00 66.70 66.71 1iyy h VAL 16 Cb 1.32 1.37 0.01 0.00 -1.52 0.00 0.00 31.29 32.47 1iyy h VAL 16 CO 0.11 0.14 -0.65 -1.28 0.02 0.00 0.00 177.57 175.91 1iyy h SER 17 N 0.00 0.96 0.30 0.57 0.87 -1.54 0.59 113.55 115.30 1iyy h SER 17 Ca -0.00 -0.58 -0.01 0.00 -1.23 0.00 0.00 61.79 59.97 1iyy h SER 17 Cb 0.36 -0.28 0.00 0.00 -0.44 0.00 0.00 62.40 62.04 1iyy h SER 17 CO 0.02 1.37 -0.15 0.71 -0.53 0.00 0.00 176.83 178.24 1iyy h THR 18 N 0.60 0.68 0.00 2.23 1.35 -1.30 0.17 112.91 116.64 1iyy h THR 18 Ca -0.02 0.00 -0.02 0.00 -0.55 0.00 0.00 66.41 65.83 1iyy h THR 18 Cb 1.27 0.68 -0.00 0.00 -1.73 0.00 0.00 68.15 68.37 1iyy h THR 18 CO 0.14 0.00 -0.09 0.00 -0.25 0.00 0.00 175.52 175.32 1iyy h ALA 19 N 0.28 1.40 -0.01 6.62 0.00 -1.49 0.34 119.26 126.39 1iyy h ALA 19 Ca -0.04 -0.08 -0.11 0.00 0.00 0.00 0.00 54.91 54.68 1iyy h ALA 19 Cb 0.33 -0.01 -0.01 0.00 0.00 0.00 0.00 17.79 18.09 1iyy h ALA 19 CO 0.06 0.11 -0.50 0.37 0.00 0.00 0.00 179.25 179.29 1iyy h GLN 20 N 0.00 0.03 0.00 0.00 -0.00 0.11 -1.91 115.11 113.35 1iyy h GLN 20 Ca -0.00 -0.02 0.00 0.00 -0.00 0.00 0.00 58.65 58.63 1iyy h GLN 20 Cb 0.23 0.00 0.00 0.00 0.00 0.00 0.00 27.48 27.71 1iyy h GLN 20 CO 0.01 0.53 -0.06 0.00 0.00 0.00 0.00 178.83 179.31 1iyy n ALA 21 N -2.45 2.40 -0.02 3.38 0.00 0.39 -1.69 120.51 122.54 1iyy n ALA 21 Ca -0.02 -0.08 -0.18 0.00 0.00 0.00 0.00 53.44 53.16 1iyy n ALA 21 Cb 0.52 -1.43 -0.14 0.00 0.00 0.00 0.00 19.45 18.40 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 2.73 -0.00 0.00 0.00 0.00 -0.87 -0.76 119.26 120.35 1iyy h ALA 22 Ca 0.00 -0.68 -0.13 0.00 0.00 0.00 0.00 54.91 54.10 1iyy h ALA 22 Cb 0.63 0.13 -0.02 0.00 0.00 0.00 0.00 17.79 18.54 1iyy h ALA 22 CO 0.00 0.27 -0.63 0.78 0.00 0.00 0.00 179.25 179.67 1iyy h GLY 23 N -0.65 0.00 1.25 0.00 0.00 -1.53 -1.58 103.07 100.57 1iyy h GLY 23 Ca -0.11 0.00 -0.26 0.00 0.00 0.00 0.00 47.33 46.96 1iyy h GLY 23 CO 0.05 0.00 -1.01 -1.82 0.00 0.00 0.00 176.54 173.77 1iyy h TYR 24 N 0.00 1.00 0.40 5.60 3.20 -1.41 -1.99 116.97 123.77 1iyy h TYR 24 Ca -0.01 -0.53 -0.02 0.00 3.14 0.00 0.00 58.73 61.31 1iyy h TYR 24 Cb 1.22 -0.12 0.00 0.00 1.54 0.00 0.00 36.73 39.38 1iyy h TYR 24 CO 0.00 1.37 -0.19 0.37 -1.64 0.00 0.00 178.16 178.06 1iyy h GLN 25 N 0.39 -0.52 -1.01 1.82 4.15 -1.09 -1.53 115.11 117.32 1iyy h GLN 25 Ca -0.12 0.04 0.25 0.00 0.77 0.00 0.00 58.65 59.59 1iyy h GLN 25 Cb 1.65 0.12 -0.09 0.00 0.21 0.00 0.00 27.48 29.37 1iyy h GLN 25 CO 0.20 -0.24 0.65 1.25 -1.93 0.00 0.00 178.83 178.76 1iyy h LEU 26 N -1.03 0.45 -0.59 -2.39 7.12 -1.40 0.50 115.31 117.98 1iyy h LEU 26 Ca -0.06 0.07 -0.12 0.00 0.13 0.00 0.00 57.88 57.91 1iyy h LEU 26 Cb 0.53 -0.00 -0.02 0.00 -0.53 0.00 0.00 40.66 40.64 1iyy h LEU 26 CO 0.09 0.11 -0.14 -0.74 -0.13 0.00 0.00 178.44 177.64 1iyy h HIS 27 N 0.42 1.10 -0.00 1.25 2.76 -1.21 -1.94 115.15 117.53 1iyy h HIS 27 Ca 0.57 -0.23 0.00 0.00 -2.20 0.00 0.00 60.37 58.50 1iyy h HIS 27 Cb 1.41 -0.27 0.00 0.00 1.55 0.00 0.00 27.41 30.10 1iyy h HIS 27 CO -0.00 1.04 -0.01 -1.91 -1.30 0.00 0.00 177.93 175.75 1iyy n GLU 28 N -4.13 0.75 -0.02 5.26 4.07 0.15 -2.86 120.64 123.86 1iyy n GLU 28 Ca 0.01 -0.05 0.11 0.00 -0.06 0.00 0.00 57.16 57.18 1iyy n GLU 28 Cb 0.41 -1.50 0.10 0.00 -0.06 0.00 0.00 31.44 30.40 1iyy n GLU 28 CO 0.00 0.00 0.00 -0.25 -0.06 0.00 0.00 177.13 176.82 1iyy n ASP 29 N -1.08 2.87 -2.04 4.31 9.92 0.26 -4.93 116.55 125.85 1iyy n ASP 29 Ca 0.19 -1.91 -0.15 0.00 -0.53 0.00 0.00 54.79 52.39 1iyy n ASP 29 Cb 0.19 -0.02 -0.03 0.00 -0.64 0.00 0.00 41.12 40.61 1iyy n ASP 29 CO 0.00 0.00 0.00 0.61 0.13 0.00 0.00 177.20 177.94 1iyy n GLY 30 N 1.24 0.26 0.00 0.44 0.00 -1.09 -4.93 105.19 101.11 1iyy n GLY 30 Ca 0.13 0.00 0.00 0.00 0.00 0.00 0.00 46.02 46.15 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 -2.52 2.48 -4.20 1.61 -0.58 -1.16 -5.09 120.64 111.17 1iyy n GLU 31 Ca -0.17 0.00 -0.16 0.00 -0.42 0.00 0.00 57.16 56.42 1iyy n GLU 31 Cb 0.58 0.00 -0.08 0.00 -0.57 0.00 0.00 31.44 31.37 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 1.16 0.00 0.00 2.62 2.01 -1.26 -4.84 115.64 115.33 1iyy s THR 32 Ca 0.00 -1.88 0.00 0.00 0.31 0.00 0.00 61.69 60.12 1iyy s THR 32 Cb 0.00 -2.51 0.00 0.00 0.01 0.00 0.00 72.50 70.00 1iyy s THR 32 CO 0.00 0.00 0.00 1.33 -0.69 0.00 0.00 174.62 175.26 1iyy n VAL 33 N -0.50 0.00 -0.48 3.82 0.24 -1.26 -4.83 118.33 115.32 1iyy n VAL 33 Ca 0.04 0.00 0.41 0.00 -2.04 0.00 0.00 64.34 62.75 1iyy n VAL 33 Cb 0.63 -1.07 0.69 0.00 -1.47 0.00 0.00 33.84 32.62 1iyy n VAL 33 CO 0.00 0.00 0.00 1.23 -2.14 0.00 0.00 176.83 175.92 1iyy h GLY 34 N 0.00 1.34 0.00 7.63 0.00 -1.75 -3.42 103.07 106.88 1iyy h GLY 34 Ca 0.00 -0.09 0.00 0.00 0.00 0.00 0.00 47.33 47.24 1iyy h GLY 34 CO 0.00 -0.48 0.00 -1.26 0.00 0.00 0.00 176.54 174.80 1iyy n SER 35 N -4.71 0.00 -0.12 0.19 2.88 -1.26 -4.95 113.62 105.65 1iyy n SER 35 Ca 0.41 0.00 0.03 0.00 -1.33 0.00 0.00 58.87 57.97 1iyy n SER 35 Cb 1.59 0.00 0.12 0.00 -0.75 0.00 0.00 64.21 65.17 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 0.34 -0.29 -3.46 3.02 -1.26 -5.00 115.26 108.61 1iyy n ASN 36 Ca 0.00 -1.90 0.00 0.00 -0.03 0.00 0.00 54.58 52.65 1iyy n ASN 36 Cb 0.00 -0.04 0.00 0.00 -0.61 0.00 0.00 39.78 39.13 1iyy n ASN 36 CO 0.00 0.00 0.00 -1.20 -2.62 0.00 0.00 177.26 173.44 1iyy n SER 37 N -0.36 -1.79 0.00 6.41 7.64 -1.26 -4.92 113.62 119.33 1iyy n SER 37 Ca 0.04 0.00 0.00 0.00 1.01 0.00 0.00 58.87 59.92 1iyy n SER 37 Cb 0.07 0.00 0.00 0.00 -1.01 0.00 0.00 64.21 63.27 1iyy n SER 37 CO 0.00 0.00 0.00 0.00 -3.01 0.00 0.00 175.04 172.03 1iyy n TYR 38 N -0.57 0.00 -2.22 1.43 4.19 -1.26 -4.66 117.16 114.06 1iyy n TYR 38 Ca 0.00 0.00 -0.39 0.00 3.31 0.00 0.00 57.90 60.82 1iyy n TYR 38 Cb 0.00 0.00 -0.03 0.00 0.49 0.00 0.00 39.34 39.80 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 2.83 0.29 2.98 0.04 -1.25 -4.42 135.00 135.47 1iyy s PRO 39 Ca 0.00 0.25 -0.01 0.00 0.04 0.00 0.00 61.00 61.27 1iyy s PRO 39 Cb 0.00 -4.37 -0.02 0.00 0.04 0.00 0.00 34.50 30.16 1iyy s PRO 39 CO 0.00 -2.55 0.34 -1.01 0.04 0.00 0.00 177.00 173.82 1iyy s HIS 40 N 7.90 1.14 0.81 0.56 0.09 -1.16 -4.77 115.29 119.86 1iyy s HIS 40 Ca 0.56 -1.31 -0.12 0.00 -0.00 0.00 0.00 55.06 54.18 1iyy s HIS 40 Cb -0.11 -0.31 0.09 0.00 -0.00 0.00 0.00 32.58 32.25 1iyy s HIS 40 CO 0.17 -0.93 1.16 -1.59 -0.00 0.00 0.00 174.74 173.56 1iyy s LYS 41 N -3.58 1.70 -0.05 1.40 0.00 -1.26 -0.02 119.74 117.92 1iyy s LYS 41 Ca 0.34 1.56 0.03 0.00 0.00 0.00 0.00 55.97 57.90 1iyy s LYS 41 Cb 0.02 -1.80 0.01 0.00 0.00 0.00 0.00 37.83 36.06 1iyy s LYS 41 CO 0.18 -2.13 -0.12 -0.47 0.00 0.00 0.00 175.35 172.81 1iyy s TYR 42 N -2.44 1.38 0.00 1.78 6.14 -0.94 -4.13 117.35 119.15 1iyy s TYR 42 Ca 0.69 -0.45 0.00 0.00 0.64 0.00 0.00 57.07 57.95 1iyy s TYR 42 Cb -0.24 -0.99 0.00 0.00 0.42 0.00 0.00 41.96 41.15 1iyy s TYR 42 CO 0.52 -0.21 0.00 0.27 0.64 0.00 0.00 175.55 176.77 1iyy n ASN 43 N 3.57 4.21 -0.01 4.32 6.94 -1.26 -3.60 115.26 129.44 1iyy n ASN 43 Ca -0.21 0.00 0.00 0.00 -0.02 0.00 0.00 54.58 54.35 1iyy n ASN 43 Cb 0.52 0.73 0.00 0.00 -2.36 0.00 0.00 39.78 38.68 1iyy n ASN 43 CO 0.00 0.00 0.00 0.59 -1.03 0.00 0.00 177.26 176.82 1iyy n ASN 44 N -1.40 -0.81 0.00 0.53 4.13 -1.26 -4.91 115.26 111.55 1iyy n ASN 44 Ca 0.00 0.00 0.00 0.00 1.68 0.00 0.00 54.58 56.26 1iyy n ASN 44 Cb 0.11 0.00 0.00 0.00 -1.54 0.00 0.00 39.78 38.35 1iyy n ASN 44 CO 0.00 0.00 0.00 -1.22 0.28 0.00 0.00 177.26 176.32 1iyy n TYR 45 N -0.01 0.00 -0.25 3.10 4.01 -1.26 -5.02 117.16 117.73 1iyy n TYR 45 Ca 0.00 0.00 -0.06 0.00 -0.16 0.00 0.00 57.90 57.68 1iyy n TYR 45 Cb 0.00 0.00 -0.06 0.00 -0.31 0.00 0.00 39.34 38.97 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 0.00 -0.26 0.00 -0.72 0.00 -1.26 -4.66 120.64 113.73 1iyy n GLU 46 Ca 0.00 0.91 0.00 0.00 0.00 0.00 0.00 57.16 58.07 1iyy n GLU 46 Cb 0.00 -1.34 0.00 0.00 0.00 0.00 0.00 31.44 30.10 1iyy n GLU 46 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.13 177.54 1iyy n GLY 47 N -1.15 -0.53 3.65 8.31 0.00 -1.26 -5.16 105.19 109.04 1iyy n GLY 47 Ca 0.01 0.11 -0.33 0.00 0.00 0.00 0.00 46.02 45.81 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 0.00 3.04 -0.92 1.61 0.08 -1.26 -5.05 117.98 115.47 1iyy s PHE 48 Ca 0.00 0.07 -0.02 0.00 0.12 0.00 0.00 56.93 57.11 1iyy s PHE 48 Cb 0.00 -1.69 0.25 0.00 -0.57 0.00 0.00 43.02 41.01 1iyy s PHE 48 CO 0.00 0.42 0.96 -0.40 -0.10 0.00 0.00 175.22 176.11 1iyy n ASP 49 N 1.73 4.74 -3.34 1.36 5.68 -1.26 -5.05 116.55 120.41 1iyy n ASP 49 Ca -0.16 -3.24 -0.26 0.00 -0.50 0.00 0.00 54.79 50.63 1iyy n ASP 49 Cb 0.53 -1.07 0.23 0.00 -1.14 0.00 0.00 41.12 39.67 1iyy n ASP 49 CO 0.00 0.00 0.00 0.49 -1.33 0.00 0.00 177.20 176.36 1iyy n PHE 50 N 1.88 -3.71 -1.74 2.11 3.72 -1.26 -4.99 117.46 113.47 1iyy n PHE 50 Ca 0.24 -0.81 0.00 0.00 -0.05 0.00 0.00 57.45 56.83 1iyy n PHE 50 Cb 0.37 -1.02 0.00 0.00 -0.94 0.00 0.00 39.48 37.89 1iyy n PHE 50 CO 0.00 0.00 0.00 0.45 -0.05 0.00 0.00 176.76 177.16 1iyy n SER 51 N -4.90 0.00 0.00 4.37 2.88 -1.26 -4.97 113.62 109.74 1iyy n SER 51 Ca 0.13 -1.72 0.00 0.00 -1.33 0.00 0.00 58.87 55.95 1iyy n SER 51 Cb 0.51 -0.14 0.00 0.00 -0.75 0.00 0.00 64.21 63.83 1iyy n SER 51 CO 0.00 0.00 0.00 0.52 -1.23 0.00 0.00 175.04 174.33 1iyy n VAL 52 N 0.00 0.00 -3.34 2.46 0.31 -1.26 -5.11 118.33 111.39 1iyy n VAL 52 Ca 0.00 0.00 -0.04 0.00 -0.01 0.00 0.00 64.34 64.29 1iyy n VAL 52 Cb 0.64 -0.35 0.01 0.00 -0.91 0.00 0.00 33.84 33.24 1iyy n VAL 52 CO 0.00 0.00 0.00 -1.20 -1.32 0.00 0.00 176.83 174.31 1iyy n SER 53 N -0.66 -0.98 -0.07 4.52 7.64 -1.26 -5.07 113.62 117.73 1iyy n SER 53 Ca 0.00 -1.67 -0.12 0.00 1.01 0.00 0.00 58.87 58.09 1iyy n SER 53 Cb 0.00 1.63 -0.10 0.00 -1.01 0.00 0.00 64.21 64.73 1iyy n SER 53 CO 0.00 0.00 0.00 0.28 -3.01 0.00 0.00 175.04 172.31 1iyy h SER 54 N 0.84 0.00 -0.89 6.43 0.02 -1.99 -3.41 113.55 114.55 1iyy h SER 54 Ca -0.14 -0.69 -0.48 0.00 -0.84 0.00 0.00 61.79 59.64 1iyy h SER 54 Cb 0.53 0.00 -0.07 0.00 0.14 0.00 0.00 62.40 62.99 1iyy h SER 54 CO 0.18 0.95 1.26 -2.16 -1.14 0.00 0.00 176.83 175.92 1iyy s PRO 55 N -2.10 3.17 0.00 3.45 0.04 -1.26 -4.88 135.00 133.42 1iyy s PRO 55 Ca -0.16 -0.92 0.00 0.00 0.04 0.00 0.00 61.00 59.96 1iyy s PRO 55 Cb -0.01 -5.26 0.00 0.00 0.04 0.00 0.00 34.50 29.27 1iyy s PRO 55 CO 0.52 -2.78 0.00 0.66 0.04 0.00 0.00 177.00 175.44 1iyy n TYR 56 N 11.11 -2.80 -3.38 0.56 4.01 -1.24 -4.51 117.16 120.92 1iyy n TYR 56 Ca 0.38 0.00 0.02 0.00 -0.16 0.00 0.00 57.90 58.14 1iyy n TYR 56 Cb 0.49 0.00 -0.02 0.00 -0.31 0.00 0.00 39.34 39.49 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 0.13 -1.42 0.29 -0.72 2.02 0.31 -2.20 117.35 115.76 1iyy s TYR 57 Ca 0.00 1.93 -0.28 0.00 -0.37 0.00 0.00 57.07 58.36 1iyy s TYR 57 Cb 0.00 0.66 -0.09 0.00 -0.40 0.00 0.00 41.96 42.12 1iyy s TYR 57 CO 0.00 -0.74 0.94 -1.83 -1.57 0.00 0.00 175.55 172.35 1iyy s GLU 58 N 2.86 4.71 -0.27 -0.62 -1.05 0.97 -2.27 118.70 123.03 1iyy s GLU 58 Ca 0.07 1.40 -0.24 0.00 -0.15 0.00 0.00 54.97 56.05 1iyy s GLU 58 Cb -0.13 -3.01 0.08 0.00 -0.44 0.00 0.00 34.13 30.62 1iyy s GLU 58 CO -0.20 0.39 0.74 -0.46 0.95 0.00 0.00 175.26 176.69 1iyy s TRP 59 N -1.42 -0.80 0.80 4.83 -0.11 -1.15 -3.00 118.94 118.10 1iyy s TRP 59 Ca 0.46 1.88 -0.11 0.00 1.22 0.00 0.00 56.10 59.56 1iyy s TRP 59 Cb -0.22 0.33 0.07 0.00 -1.50 0.00 0.00 33.47 32.15 1iyy s TRP 59 CO 0.27 -0.39 1.09 -1.25 -4.62 0.00 0.00 176.95 172.06 1iyy s PRO 60 N 0.54 2.04 -0.02 5.86 0.04 -1.26 -2.61 135.00 139.58 1iyy s PRO 60 Ca -0.01 1.06 0.02 0.00 0.04 0.00 0.00 61.00 62.11 1iyy s PRO 60 Cb -0.05 -1.88 0.00 0.00 0.04 0.00 0.00 34.50 32.62 1iyy s PRO 60 CO -0.02 -1.77 -0.08 -1.50 0.04 0.00 0.00 177.00 173.67 1iyy s ILE 61 N -2.92 0.67 0.30 0.56 1.10 -1.26 -4.76 121.20 114.88 1iyy s ILE 61 Ca 0.62 -0.29 0.11 0.00 -0.51 0.00 0.00 60.65 60.57 1iyy s ILE 61 Cb -0.17 -0.60 -0.05 0.00 0.15 0.00 0.00 42.46 41.78 1iyy s ILE 61 CO 0.56 0.22 -0.13 -0.76 -2.11 0.00 0.00 174.94 172.71 1iyy s LEU 62 N 0.24 2.74 -0.09 8.50 1.43 -1.26 -4.90 118.68 125.33 1iyy s LEU 62 Ca -0.03 -1.01 0.15 0.00 -1.03 0.00 0.00 54.13 52.20 1iyy s LEU 62 Cb -0.08 -1.18 0.31 0.00 0.03 0.00 0.00 46.19 45.27 1iyy s LEU 62 CO 0.00 -0.04 1.15 -0.24 0.23 0.00 0.00 176.35 177.45 1iyy n SER 63 N -0.72 1.28 0.08 2.29 2.88 -1.26 -4.87 113.62 113.30 1iyy n SER 63 Ca -0.05 -2.78 0.00 0.00 -1.33 0.00 0.00 58.87 54.70 1iyy n SER 63 Cb 0.61 -0.37 0.00 0.00 -0.75 0.00 0.00 64.21 63.69 1iyy n SER 63 CO 0.00 0.00 0.00 -0.24 -1.23 0.00 0.00 175.04 173.57 1iyy n SER 64 N -0.46 0.18 0.00 -3.46 2.88 -1.26 -5.08 113.62 106.42 1iyy n SER 64 Ca 0.11 0.28 0.00 0.00 -1.33 0.00 0.00 58.87 57.93 1iyy n SER 64 Cb 0.82 0.12 0.00 0.00 -0.75 0.00 0.00 64.21 64.41 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 2.18 0.75 3.65 0.46 0.00 -1.26 -5.13 105.19 105.84 1iyy n GLY 65 Ca 0.00 0.00 0.01 0.00 0.00 0.00 0.00 46.02 46.03 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 -1.00 -0.02 0.41 1.61 2.15 -1.26 -5.06 116.67 113.50 1iyy s ASP 66 Ca 0.00 0.04 0.00 0.00 0.43 0.00 0.00 52.55 53.02 1iyy s ASP 66 Cb 0.00 0.61 0.00 0.00 -0.30 0.00 0.00 42.92 43.23 1iyy s ASP 66 CO 0.00 -0.01 0.00 0.52 -0.17 0.00 0.00 175.17 175.51 1iyy n VAL 67 N 2.42 -5.21 -2.35 1.11 0.31 -1.26 -4.67 118.33 108.67 1iyy n VAL 67 Ca -0.14 2.34 -0.42 0.00 -0.01 0.00 0.00 64.34 66.11 1iyy n VAL 67 Cb 0.56 -3.18 -0.03 0.00 -0.91 0.00 0.00 33.84 30.29 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 -2.48 2.25 -0.36 3.52 6.14 -1.26 -4.81 117.35 120.36 1iyy s TYR 68 Ca 0.00 0.52 0.14 0.00 0.64 0.00 0.00 57.07 58.37 1iyy s TYR 68 Cb 0.00 -4.36 0.40 0.00 0.42 0.00 0.00 41.96 38.42 1iyy s TYR 68 CO 0.00 -2.03 1.31 0.43 0.64 0.00 0.00 175.55 175.90 1iyy n SER 69 N 9.64 3.28 0.00 4.32 7.64 -1.26 -4.30 113.62 132.95 1iyy n SER 69 Ca 0.14 -2.68 0.00 0.00 1.01 0.00 0.00 58.87 57.34 1iyy n SER 69 Cb 0.49 -0.40 0.00 0.00 -1.01 0.00 0.00 64.21 63.29 1iyy n SER 69 CO 0.00 0.00 0.00 0.61 -3.01 0.00 0.00 175.04 172.64 1iyy n GLY 70 N -0.36 0.76 0.00 0.23 0.00 -1.26 -3.96 105.19 100.59 1iyy n GLY 70 Ca 0.16 -0.21 0.00 0.00 0.00 0.00 0.00 46.02 45.98 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 0.92 3.13 -0.02 0.00 -1.26 -5.05 105.19 102.90 1iyy n GLY 71 Ca 0.00 0.00 -0.34 0.00 0.00 0.00 0.00 46.02 45.68 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 0.09 4.74 0.18 1.61 0.15 -1.26 -5.10 113.70 114.12 1iyy s SER 72 Ca 0.00 -1.40 0.00 0.00 0.70 0.00 0.00 55.95 55.25 1iyy s SER 72 Cb 0.00 -1.65 0.00 0.00 -1.71 0.00 0.00 66.02 62.66 1iyy s SER 72 CO 0.00 -0.26 0.00 -0.81 1.20 0.00 0.00 173.24 173.37 1iyy n PRO 73 N 4.53 0.76 -0.58 5.44 -0.04 -1.26 -4.92 135.00 138.93 1iyy n PRO 73 Ca -0.12 0.00 0.08 0.00 -0.04 0.00 0.00 63.50 63.42 1iyy n PRO 73 Cb 0.43 0.00 -0.02 0.00 -0.04 0.00 0.00 33.50 33.87 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 4.16 -1.02 7.00 0.55 0.00 -1.26 -4.86 105.19 109.76 1iyy n GLY 74 Ca 0.00 -0.74 0.00 0.00 0.00 0.00 0.00 46.02 45.28 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 -1.00 0.00 -0.78 4.61 0.00 -1.16 -4.62 120.51 117.56 1iyy n ALA 75 Ca 0.00 0.00 -0.25 0.00 0.00 0.00 0.00 53.44 53.20 1iyy n ALA 75 Cb 0.26 0.00 0.00 0.00 0.00 0.00 0.00 19.45 19.72 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 -2.63 -2.05 -2.72 0.00 8.00 -1.25 -1.02 116.55 114.88 1iyy n ASP 76 Ca 0.00 0.44 -0.00 0.00 0.71 0.00 0.00 54.79 55.94 1iyy n ASP 76 Cb 0.00 -0.53 0.02 0.00 -0.02 0.00 0.00 41.12 40.59 1iyy n ASP 76 CO 0.00 0.00 0.00 -0.60 -0.39 0.00 0.00 177.20 176.21 1iyy s ARG 77 N -0.61 0.17 0.36 -1.24 3.52 0.14 -4.44 118.95 116.85 1iyy s ARG 77 Ca 0.35 -0.10 -0.26 0.00 -0.13 0.00 0.00 55.73 55.59 1iyy s ARG 77 Cb -0.34 0.01 -0.09 0.00 -1.56 0.00 0.00 34.95 32.97 1iyy s ARG 77 CO 0.40 -0.22 1.13 0.54 -0.81 0.00 0.00 175.30 176.33 1iyy s VAL 78 N 1.61 3.34 0.53 7.11 0.11 -1.07 -2.44 120.40 129.59 1iyy s VAL 78 Ca 0.18 1.18 0.06 0.00 -2.93 0.00 0.00 61.98 60.46 1iyy s VAL 78 Cb 0.07 -3.68 0.03 0.00 -1.53 0.00 0.00 36.38 31.27 1iyy s VAL 78 CO -0.14 0.15 0.42 -0.69 -3.33 0.00 0.00 175.10 171.51 1iyy s VAL 79 N -1.38 1.78 0.00 2.04 1.01 -0.72 -2.92 120.40 120.21 1iyy s VAL 79 Ca 0.53 -1.46 0.00 0.00 0.00 0.00 0.00 61.98 61.05 1iyy s VAL 79 Cb -0.30 -2.24 0.00 0.00 0.00 0.00 0.00 36.38 33.85 1iyy s VAL 79 CO 0.38 0.00 0.00 2.22 0.00 0.00 0.00 175.10 177.70 1iyy n PHE 80 N -1.76 -0.24 0.00 5.22 -1.74 -0.96 -1.68 117.46 116.30 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 0.64 0.00 0.00 0.00 1.52 0.00 0.00 39.48 41.64 1iyy n PHE 80 CO 0.00 0.00 0.00 0.09 -0.56 0.00 0.00 176.76 176.29 1iyy n ASN 81 N -0.24 0.00 -0.48 5.98 3.02 -1.26 0.11 115.26 122.39 1iyy n ASN 81 Ca 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 54.58 54.55 1iyy n ASN 81 Cb 0.00 0.00 0.00 0.00 -0.61 0.00 0.00 39.78 39.17 1iyy n ASN 81 CO 0.00 0.00 0.00 -0.62 -2.62 0.00 0.00 177.26 174.02 1iyy n GLU 82 N -0.90 0.00 -1.16 3.52 1.02 -1.26 -4.74 120.64 117.12 1iyy n GLU 82 Ca 0.00 -0.07 -0.01 0.00 -0.02 0.00 0.00 57.16 57.06 1iyy n GLU 82 Cb 0.00 -0.03 -0.02 0.00 -0.02 0.00 0.00 31.44 31.36 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 -0.03 -1.44 1.62 2.85 -1.26 -4.95 115.26 112.04 1iyy n ASN 83 Ca 0.00 -1.94 -0.12 0.00 -0.11 0.00 0.00 54.58 52.41 1iyy n ASN 83 Cb 0.51 -0.00 -0.05 0.00 1.24 0.00 0.00 39.78 41.48 1iyy n ASN 83 CO 0.00 0.00 0.00 -0.46 -2.11 0.00 0.00 177.26 174.69 1iyy n ASN 84 N 0.21 -3.29 -0.34 1.20 0.23 -1.26 -4.73 115.26 107.28 1iyy n ASN 84 Ca -0.10 0.30 0.22 0.00 -0.53 0.00 0.00 54.58 54.46 1iyy n ASN 84 Cb 0.88 -3.08 0.47 0.00 -2.08 0.00 0.00 39.78 35.96 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 0.42 -2.30 -3.83 4.20 -1.93 -3.47 115.11 108.21 1iyy h GLN 85 Ca -0.25 -0.03 0.00 0.00 0.06 0.00 0.00 58.65 58.43 1iyy h GLN 85 Cb 0.83 -0.09 0.00 0.00 0.30 0.00 0.00 27.48 28.52 1iyy h GLN 85 CO 0.37 0.28 0.00 -0.11 -0.67 0.00 0.00 178.83 178.69 1iyy n LEU 86 N -4.80 -1.78 0.09 1.46 -0.00 -1.26 -4.94 117.00 105.76 1iyy n LEU 86 Ca 0.28 0.00 -0.07 0.00 -0.00 0.00 0.00 56.01 56.22 1iyy n LEU 86 Cb 0.89 -0.89 -0.00 0.00 -0.00 0.00 0.00 43.42 43.42 1iyy n LEU 86 CO 0.19 0.00 0.26 0.00 -0.00 0.00 0.00 177.39 177.84 1iyy h ALA 87 N 0.00 0.55 0.00 1.96 0.00 -1.63 -3.46 119.26 116.68 1iyy h ALA 87 Ca 0.00 -0.73 0.00 0.00 0.00 0.00 0.00 54.91 54.18 1iyy h ALA 87 Cb 0.00 -0.09 0.00 0.00 0.00 0.00 0.00 17.79 17.70 1iyy h ALA 87 CO 0.00 0.95 0.00 0.41 0.00 0.00 0.00 179.25 180.61 1iyy n GLY 88 N 0.87 3.94 3.66 0.00 0.00 -1.26 -4.84 105.19 107.57 1iyy n GLY 88 Ca -0.03 -1.58 -0.38 0.00 0.00 0.00 0.00 46.02 44.03 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 5.20 0.49 1.61 1.01 -1.26 -1.76 120.40 123.69 1iyy s VAL 89 Ca 0.00 0.67 0.03 0.00 0.00 0.00 0.00 61.98 62.68 1iyy s VAL 89 Cb 0.00 -3.72 -0.02 0.00 0.00 0.00 0.00 36.38 32.64 1iyy s VAL 89 CO 0.00 0.24 0.07 0.27 0.00 0.00 0.00 175.10 175.68 1iyy s ILE 90 N 1.42 1.46 -0.01 2.22 -4.36 -1.02 -2.79 121.20 118.12 1iyy s ILE 90 Ca 0.18 -1.91 -0.06 0.00 -0.26 0.00 0.00 60.65 58.60 1iyy s ILE 90 Cb -0.15 -2.37 0.00 0.00 1.25 0.00 0.00 42.46 41.20 1iyy s ILE 90 CO 0.08 0.00 0.13 0.28 0.24 0.00 0.00 174.94 175.67 1iyy s THR 91 N -2.81 0.06 -1.15 8.37 -1.32 -0.95 0.27 115.64 118.12 1iyy s THR 91 Ca 0.17 -0.53 -0.09 0.00 -1.21 0.00 0.00 61.69 60.04 1iyy s THR 91 Cb 0.03 -0.36 0.25 0.00 -1.51 0.00 0.00 72.50 70.91 1iyy s THR 91 CO 0.10 -0.29 1.34 1.41 -2.21 0.00 0.00 174.62 174.97 1iyy n HIS 92 N 1.87 4.28 0.00 9.09 8.25 -0.19 -3.04 115.22 135.49 1iyy n HIS 92 Ca -0.20 -3.38 0.00 0.00 -0.26 0.00 0.00 57.72 53.88 1iyy n HIS 92 Cb 0.56 -1.72 0.00 0.00 1.12 0.00 0.00 29.99 29.95 1iyy n HIS 92 CO 0.00 0.00 0.00 0.25 0.64 0.00 0.00 176.34 177.23 1iyy n THR 93 N 2.80 0.00 0.00 1.59 -2.24 -0.87 -2.98 114.28 112.58 1iyy n THR 93 Ca 0.29 0.00 0.00 0.00 -2.27 0.00 0.00 64.05 62.07 1iyy n THR 93 Cb 0.38 0.00 0.00 0.00 -2.10 0.00 0.00 70.33 68.61 1iyy n THR 93 CO 0.00 0.00 0.00 0.61 -0.57 0.00 0.00 175.07 175.11 1iyy n GLY 94 N 0.00 0.93 2.50 3.38 0.00 -1.25 -4.96 105.19 105.78 1iyy n GLY 94 Ca 0.00 0.00 -0.29 0.00 0.00 0.00 0.00 46.02 45.73 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 0.87 -0.21 4.61 0.00 -1.11 -4.99 121.76 118.93 1iyy s ALA 95 Ca 0.00 -1.63 -0.17 0.00 0.00 0.00 0.00 51.96 50.17 1iyy s ALA 95 Cb 0.00 -1.54 0.03 0.00 0.00 0.00 0.00 23.12 21.60 1iyy s ALA 95 CO 0.00 -1.95 0.30 0.43 0.00 0.00 0.00 175.76 174.53 1iyy n SER 96 N 4.44 -6.23 0.00 0.00 7.64 -1.26 -2.70 113.62 115.50 1iyy n SER 96 Ca 0.06 0.22 0.00 0.00 1.01 0.00 0.00 58.87 60.16 1iyy n SER 96 Cb 0.39 -1.89 0.00 0.00 -1.01 0.00 0.00 64.21 61.69 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 0.60 2.34 0.60 0.23 0.00 -1.26 -4.35 105.19 103.35 1iyy n GLY 97 Ca -0.03 -0.06 0.00 0.00 0.00 0.00 0.00 46.02 45.93 1iyy n GLY 97 CO 0.00 0.00 0.00 1.16 0.00 0.00 0.00 173.32 174.48 1iyy n ASN 98 N 4.67 0.00 -1.52 1.61 0.23 -1.10 -4.37 115.26 114.78 1iyy n ASN 98 Ca 0.00 0.00 0.10 0.00 -0.53 0.00 0.00 54.58 54.15 1iyy n ASN 98 Cb 0.00 0.03 -0.05 0.00 -2.08 0.00 0.00 39.78 37.68 1iyy n ASN 98 CO 0.00 0.00 0.00 0.59 -0.93 0.00 0.00 177.26 176.92 1iyy n ASN 99 N -1.45 -8.13 -4.73 0.53 3.02 -1.23 -2.05 115.26 101.22 1iyy n ASN 99 Ca 0.00 1.66 -0.35 0.00 -0.03 0.00 0.00 54.58 55.85 1iyy n ASN 99 Cb 0.00 -5.09 -0.08 0.00 -0.61 0.00 0.00 39.78 33.99 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 -4.85 3.33 0.07 3.10 0.40 -1.24 -3.26 117.98 115.53 1iyy s PHE 100 Ca 0.00 0.27 -0.08 0.00 -0.60 0.00 0.00 56.93 56.52 1iyy s PHE 100 Cb 0.00 -1.92 -0.00 0.00 0.51 0.00 0.00 43.02 41.60 1iyy s PHE 100 CO 0.00 0.46 0.17 0.14 0.70 0.00 0.00 175.22 176.69 1iyy s VAL 101 N -0.56 0.14 0.22 -0.44 -7.23 -1.17 -4.82 120.40 106.54 1iyy s VAL 101 Ca 0.11 -1.13 -0.32 0.00 -1.81 0.00 0.00 61.98 58.83 1iyy s VAL 101 Cb -0.12 -1.18 -0.12 0.00 0.56 0.00 0.00 36.38 35.52 1iyy s VAL 101 CO 0.02 -0.62 1.69 -1.83 -0.31 0.00 0.00 175.10 174.05 1iyy s GLU 102 N -3.37 4.13 -0.45 4.82 -1.05 -1.26 -2.23 118.70 119.29 1iyy s GLU 102 Ca 0.01 2.59 -0.43 0.00 -0.15 0.00 0.00 54.97 56.99 1iyy s GLU 102 Cb 0.03 -3.07 -0.18 0.00 -0.44 0.00 0.00 34.13 30.47 1iyy s GLU 102 CO -0.08 -0.73 1.92 0.00 0.95 0.00 0.00 175.26 177.32