#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 1.35 -4.43 0.00 2.03 -1.11 -4.60 116.55 109.79 1iyy n ASP 3 Ca 0.00 0.12 -0.44 0.00 0.52 0.00 0.00 54.79 54.98 1iyy n ASP 3 Cb 0.00 -0.16 -0.00 0.00 -0.72 0.00 0.00 41.12 40.24 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 -2.54 3.63 -0.90 -0.67 2.02 -1.12 -4.95 117.35 112.83 1iyy s TYR 4 Ca -0.19 -2.16 -0.16 0.00 -0.37 0.00 0.00 57.07 54.19 1iyy s TYR 4 Cb 0.07 -4.19 0.17 0.00 -0.40 0.00 0.00 41.96 37.62 1iyy s TYR 4 CO 0.75 -1.29 0.99 -0.08 -1.57 0.00 0.00 175.55 174.35 1iyy s THR 5 N 1.04 5.12 0.00 -0.71 -1.32 -1.26 -2.39 115.64 116.12 1iyy s THR 5 Ca 0.38 -2.01 0.00 0.00 -1.21 0.00 0.00 61.69 58.85 1iyy s THR 5 Cb -0.05 -4.65 0.00 0.00 -1.51 0.00 0.00 72.50 66.29 1iyy s THR 5 CO -0.03 -1.31 0.00 0.00 -2.21 0.00 0.00 174.62 171.07 1iyy n GLY 7 N 5.00 0.01 2.76 0.00 0.00 -1.26 -2.32 105.19 109.38 1iyy n GLY 7 Ca 0.00 0.51 -0.13 0.00 0.00 0.00 0.00 46.02 46.40 1iyy n GLY 7 CO 0.00 0.00 0.00 -1.14 0.00 0.00 0.00 173.32 172.18 1iyy n SER 8 N 16.87 -2.28 0.00 1.61 3.41 -1.26 -4.96 113.62 127.01 1iyy n SER 8 Ca 0.43 -0.44 0.00 0.00 -0.26 0.00 0.00 58.87 58.60 1iyy n SER 8 Cb 0.48 -3.81 0.00 0.00 -0.26 0.00 0.00 64.21 60.62 1iyy n SER 8 CO 0.00 0.00 0.00 -3.20 -0.16 0.00 0.00 175.04 171.68 1iyy n ASN 9 N -2.46 0.00 -3.71 4.04 4.05 -0.98 -5.03 115.26 111.17 1iyy n ASN 9 Ca -0.19 0.00 -0.23 0.00 0.45 0.00 0.00 54.58 54.61 1iyy n ASN 9 Cb 0.62 0.00 0.03 0.00 1.23 0.00 0.00 39.78 41.65 1iyy n ASN 9 CO 0.00 0.00 0.00 0.00 -3.05 0.00 0.00 177.26 174.21 1iyy s TYR 11 N -3.67 3.60 0.06 0.00 2.02 -1.01 -4.55 117.35 113.80 1iyy s TYR 11 Ca 0.08 0.85 -0.26 0.00 -0.37 0.00 0.00 57.07 57.37 1iyy s TYR 11 Cb -0.02 -2.21 -0.05 0.00 -0.40 0.00 0.00 41.96 39.28 1iyy s TYR 11 CO 0.82 0.52 0.81 -1.54 -1.57 0.00 0.00 175.55 174.59 1iyy s SER 12 N -1.69 7.27 0.60 2.29 1.04 -1.26 -2.75 113.70 119.21 1iyy s SER 12 Ca 0.33 1.52 0.29 0.00 0.48 0.00 0.00 55.95 58.57 1iyy s SER 12 Cb -0.14 -2.50 1.42 0.00 0.10 0.00 0.00 66.02 64.90 1iyy s SER 12 CO 0.18 -0.01 1.82 0.77 0.98 0.00 0.00 173.24 176.98 1iyy h SER 13 N 5.69 0.00 -0.12 7.02 4.64 -1.93 0.51 113.55 129.36 1iyy h SER 13 Ca -0.44 0.00 -0.17 0.00 -0.47 0.00 0.00 61.79 60.72 1iyy h SER 13 Cb 1.21 0.00 0.01 0.00 -0.31 0.00 0.00 62.40 63.30 1iyy h SER 13 CO 0.71 0.00 -0.58 0.28 -0.87 0.00 0.00 176.83 176.38 1iyy h SER 14 N 0.00 0.71 1.29 4.97 0.02 -1.99 -1.78 113.55 116.76 1iyy h SER 14 Ca 0.23 -0.64 0.00 0.00 -0.84 0.00 0.00 61.79 60.55 1iyy h SER 14 Cb 1.37 -0.21 0.00 0.00 0.14 0.00 0.00 62.40 63.70 1iyy h SER 14 CO -0.00 1.23 0.00 0.44 -1.14 0.00 0.00 176.83 177.36 1iyy h ASP 15 N 0.23 0.00 1.03 3.07 5.19 -0.51 -2.57 116.42 122.86 1iyy h ASP 15 Ca -0.04 0.00 -0.18 0.00 -0.62 0.00 0.00 57.03 56.19 1iyy h ASP 15 Cb 1.22 0.00 -0.03 0.00 0.18 0.00 0.00 39.33 40.70 1iyy h ASP 15 CO 0.12 0.00 -0.85 0.58 -3.12 0.00 0.00 179.24 175.97 1iyy h VAL 16 N 0.00 1.51 -0.29 -1.35 2.07 -0.51 -3.00 116.25 114.68 1iyy h VAL 16 Ca 0.00 -3.00 -0.07 0.00 0.82 0.00 0.00 66.70 64.45 1iyy h VAL 16 Cb 0.65 2.66 -0.02 0.00 -1.52 0.00 0.00 31.29 33.06 1iyy h VAL 16 CO 0.00 0.83 -0.12 -1.28 0.02 0.00 0.00 177.57 177.02 1iyy h SER 17 N 0.00 0.47 0.24 0.57 0.87 -0.90 0.44 113.55 115.24 1iyy h SER 17 Ca -0.01 -0.12 -0.01 0.00 -1.23 0.00 0.00 61.79 60.42 1iyy h SER 17 Cb 1.59 -0.13 0.00 0.00 -0.44 0.00 0.00 62.40 63.43 1iyy h SER 17 CO 0.11 0.63 -0.12 0.71 -0.53 0.00 0.00 176.83 177.63 1iyy h THR 18 N 0.46 0.81 0.00 2.23 1.35 -1.54 0.08 112.91 116.30 1iyy h THR 18 Ca 0.09 -0.67 0.00 0.00 -0.55 0.00 0.00 66.41 65.27 1iyy h THR 18 Cb 0.48 1.18 0.00 0.00 -1.73 0.00 0.00 68.15 68.08 1iyy h THR 18 CO 0.03 0.14 0.00 0.00 -0.25 0.00 0.00 175.52 175.44 1iyy h ALA 19 N -0.06 1.00 0.01 6.62 0.00 -1.37 0.27 119.26 125.73 1iyy h ALA 19 Ca -0.03 0.00 -0.25 0.00 0.00 0.00 0.00 54.91 54.63 1iyy h ALA 19 Cb 0.48 0.00 0.01 0.00 0.00 0.00 0.00 17.79 18.28 1iyy h ALA 19 CO 0.05 0.00 -1.01 0.37 0.00 0.00 0.00 179.25 178.67 1iyy h GLN 20 N 0.00 0.52 0.00 0.00 -0.00 0.84 -2.73 115.11 113.74 1iyy h GLN 20 Ca 0.00 -0.58 0.00 0.00 -0.00 0.00 0.00 58.65 58.07 1iyy h GLN 20 Cb 0.10 0.17 0.00 0.00 0.00 0.00 0.00 27.48 27.74 1iyy h GLN 20 CO 0.00 1.21 0.00 0.00 0.00 0.00 0.00 178.83 180.04 1iyy n ALA 21 N -2.59 2.24 -0.04 3.38 0.00 0.05 -2.47 120.51 121.09 1iyy n ALA 21 Ca -0.09 -0.12 -0.01 0.00 0.00 0.00 0.00 53.44 53.22 1iyy n ALA 21 Cb 0.87 -1.37 -0.00 0.00 0.00 0.00 0.00 19.45 18.94 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 3.22 0.00 0.00 0.00 0.00 -1.16 -1.55 119.26 119.78 1iyy h ALA 22 Ca 0.00 -0.17 0.00 0.00 0.00 0.00 0.00 54.91 54.74 1iyy h ALA 22 Cb 0.12 0.14 0.00 0.00 0.00 0.00 0.00 17.79 18.05 1iyy h ALA 22 CO 0.00 0.14 0.00 0.78 0.00 0.00 0.00 179.25 180.17 1iyy h GLY 23 N -0.68 0.00 0.00 0.00 0.00 -1.60 -1.86 103.07 98.92 1iyy h GLY 23 Ca 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47.33 47.33 1iyy h GLY 23 CO 0.00 0.00 -0.12 -1.82 0.00 0.00 0.00 176.54 174.60 1iyy h TYR 24 N 0.00 0.00 -1.09 5.60 3.20 -1.58 -2.60 116.97 120.49 1iyy h TYR 24 Ca 0.00 0.00 0.30 0.00 3.14 0.00 0.00 58.73 62.17 1iyy h TYR 24 Cb 0.10 0.00 -0.08 0.00 1.54 0.00 0.00 36.73 38.29 1iyy h TYR 24 CO 0.00 0.00 0.73 0.37 -1.64 0.00 0.00 178.16 177.62 1iyy h GLN 25 N -0.73 0.24 -0.22 1.82 4.15 -1.12 0.38 115.11 119.62 1iyy h GLN 25 Ca 0.00 -0.01 -0.08 0.00 0.77 0.00 0.00 58.65 59.32 1iyy h GLN 25 Cb 0.12 -0.06 -0.00 0.00 0.21 0.00 0.00 27.48 27.75 1iyy h GLN 25 CO 0.00 0.16 -0.19 1.25 -1.93 0.00 0.00 178.83 178.12 1iyy h LEU 26 N 0.25 0.55 -1.20 -2.39 7.12 -1.45 0.12 115.31 118.32 1iyy h LEU 26 Ca 0.59 -0.46 0.02 0.00 0.13 0.00 0.00 57.88 58.17 1iyy h LEU 26 Cb 1.79 -0.15 -0.04 0.00 -0.53 0.00 0.00 40.66 41.72 1iyy h LEU 26 CO -0.21 0.90 0.55 -0.74 -0.13 0.00 0.00 178.44 178.80 1iyy h HIS 27 N 0.21 1.02 0.00 1.25 2.76 0.13 -1.87 115.15 118.65 1iyy h HIS 27 Ca 0.04 0.02 0.00 0.00 -2.20 0.00 0.00 60.37 58.23 1iyy h HIS 27 Cb 0.73 -0.34 0.00 0.00 1.55 0.00 0.00 27.41 29.35 1iyy h HIS 27 CO 0.07 0.61 -0.71 -1.91 -1.30 0.00 0.00 177.93 174.70 1iyy n GLU 28 N -4.43 0.29 0.01 5.26 2.13 -0.65 -3.65 120.64 119.60 1iyy n GLU 28 Ca 0.10 0.07 0.13 0.00 0.66 0.00 0.00 57.16 58.12 1iyy n GLU 28 Cb 0.08 -1.66 0.46 0.00 0.27 0.00 0.00 31.44 30.59 1iyy n GLU 28 CO 0.00 0.00 0.00 -0.25 -0.41 0.00 0.00 177.13 176.47 1iyy n ASP 29 N -2.07 0.26 -0.19 4.31 9.92 0.43 -4.88 116.55 124.32 1iyy n ASP 29 Ca 0.03 0.26 -0.03 0.00 -0.53 0.00 0.00 54.79 54.53 1iyy n ASP 29 Cb 0.44 -0.26 -0.01 0.00 -0.64 0.00 0.00 41.12 40.64 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 1.47 0.32 0.00 0.44 0.00 -0.92 -4.94 105.19 101.57 1iyy n GLY 30 Ca 0.06 -0.03 0.00 0.00 0.00 0.00 0.00 46.02 46.06 1iyy n GLY 30 CO 0.00 0.00 0.00 -2.21 0.00 0.00 0.00 173.32 171.11 1iyy n GLU 31 N -0.05 3.51 -3.82 1.61 4.07 -1.24 -5.09 120.64 119.63 1iyy n GLU 31 Ca -0.03 0.00 -0.03 0.00 -0.06 0.00 0.00 57.16 57.04 1iyy n GLU 31 Cb 0.44 0.00 0.01 0.00 -0.06 0.00 0.00 31.44 31.83 1iyy n GLU 31 CO 0.00 0.00 0.00 0.99 -0.06 0.00 0.00 177.13 178.06 1iyy s THR 32 N 1.63 0.00 0.00 6.31 2.01 -1.26 -4.96 115.64 119.37 1iyy s THR 32 Ca 0.00 -0.62 0.00 0.00 0.31 0.00 0.00 61.69 61.38 1iyy s THR 32 Cb 0.00 -2.52 0.00 0.00 0.01 0.00 0.00 72.50 69.99 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 -0.60 0.00 -0.23 3.82 0.24 -1.26 -4.75 118.33 115.55 1iyy n VAL 33 Ca -0.05 0.00 -0.12 0.00 -2.04 0.00 0.00 64.34 62.14 1iyy n VAL 33 Cb 0.60 -0.24 0.07 0.00 -1.47 0.00 0.00 33.84 32.80 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 3.63 3.35 2.76 7.63 0.00 -1.26 -4.76 105.19 116.54 1iyy n GLY 34 Ca 0.00 -0.63 0.00 0.00 0.00 0.00 0.00 46.02 45.39 1iyy n GLY 34 CO 0.00 0.00 0.00 1.44 0.00 0.00 0.00 173.32 174.76 1iyy n SER 35 N -0.04 -4.17 -0.00 1.61 7.64 -1.26 -4.78 113.62 112.62 1iyy n SER 35 Ca 0.27 0.00 0.09 0.00 1.01 0.00 0.00 58.87 60.24 1iyy n SER 35 Cb 0.89 -2.24 -0.13 0.00 -1.01 0.00 0.00 64.21 61.72 1iyy n SER 35 CO 0.00 0.00 0.00 0.59 -3.01 0.00 0.00 175.04 172.62 1iyy n ASN 36 N -0.53 0.73 -1.97 6.43 4.13 -1.26 -5.07 115.26 117.72 1iyy n ASN 36 Ca 0.00 -0.53 -0.02 0.00 1.68 0.00 0.00 54.58 55.71 1iyy n ASN 36 Cb 0.27 1.40 -0.01 0.00 -1.54 0.00 0.00 39.78 39.89 1iyy n ASN 36 CO 0.00 0.00 0.00 -1.20 0.28 0.00 0.00 177.26 176.34 1iyy n SER 37 N -1.77 -3.81 -0.02 6.41 7.64 -1.26 -5.03 113.62 115.77 1iyy n SER 37 Ca 0.00 0.96 -0.02 0.00 1.01 0.00 0.00 58.87 60.82 1iyy n SER 37 Cb 0.39 -3.52 -0.02 0.00 -1.01 0.00 0.00 64.21 60.04 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 1.05 0.00 -2.58 1.43 9.36 -1.26 -4.96 117.16 120.20 1iyy n TYR 38 Ca -0.13 0.00 -0.42 0.00 3.32 0.00 0.00 57.90 60.68 1iyy n TYR 38 Cb 0.19 -0.17 -0.03 0.00 -0.63 0.00 0.00 39.34 38.71 1iyy n TYR 38 CO 0.00 0.00 0.00 -1.25 0.22 0.00 0.00 176.86 175.83 1iyy s PRO 39 N -2.08 3.28 0.00 2.98 0.04 -1.26 -4.64 135.00 133.31 1iyy s PRO 39 Ca -0.03 -0.14 0.00 0.00 0.04 0.00 0.00 61.00 60.87 1iyy s PRO 39 Cb 0.01 -4.13 0.00 0.00 0.04 0.00 0.00 34.50 30.42 1iyy s PRO 39 CO 0.13 -1.98 0.00 0.72 0.04 0.00 0.00 177.00 175.90 1iyy n HIS 40 N 8.98 0.00 -1.63 0.56 -0.00 -1.18 -4.75 115.22 117.20 1iyy n HIS 40 Ca 0.04 0.00 -0.30 0.00 -0.00 0.00 0.00 57.72 57.46 1iyy n HIS 40 Cb 0.49 0.00 0.22 0.00 -0.00 0.00 0.00 29.99 30.69 1iyy n HIS 40 CO 0.00 0.00 0.00 -1.59 -0.00 0.00 0.00 176.34 174.75 1iyy s LYS 41 N -1.19 -0.23 -0.30 -0.41 -2.85 -1.26 -0.11 119.74 113.39 1iyy s LYS 41 Ca 0.00 -0.36 -0.03 0.00 -1.00 0.00 0.00 55.97 54.58 1iyy s LYS 41 Cb 0.00 -1.74 0.11 0.00 -2.06 0.00 0.00 37.83 34.14 1iyy s LYS 41 CO 0.00 -3.00 0.14 -0.47 0.10 0.00 0.00 175.35 172.12 1iyy s TYR 42 N -3.60 0.52 0.60 1.78 5.04 0.80 -3.16 117.35 119.33 1iyy s TYR 42 Ca 0.74 -1.10 0.43 0.00 -2.44 0.00 0.00 57.07 54.70 1iyy s TYR 42 Cb -0.05 -0.98 2.29 0.00 0.35 0.00 0.00 41.96 43.57 1iyy s TYR 42 CO 0.54 -0.83 2.33 -0.91 -1.34 0.00 0.00 175.55 175.34 1iyy h ASN 43 N 8.11 0.00 0.00 4.32 4.21 -1.93 -3.37 115.58 126.91 1iyy h ASN 43 Ca -0.14 0.00 0.00 0.00 1.21 0.00 0.00 56.30 57.37 1iyy h ASN 43 Cb 1.00 0.00 0.00 0.00 -1.12 0.00 0.00 38.32 38.20 1iyy h ASN 43 CO 0.41 0.00 0.00 -0.46 -1.29 0.00 0.00 177.43 176.09 1iyy n ASN 44 N -3.11 0.00 0.00 5.81 6.94 -1.26 -4.86 115.26 118.78 1iyy n ASN 44 Ca -0.03 0.00 0.00 0.00 -0.02 0.00 0.00 54.58 54.53 1iyy n ASN 44 Cb 0.10 0.00 0.00 0.00 -2.36 0.00 0.00 39.78 37.52 1iyy n ASN 44 CO 0.00 0.00 0.00 -1.22 -1.03 0.00 0.00 177.26 175.01 1iyy n TYR 45 N 8.39 0.00 -0.57 -2.53 4.01 -1.26 -4.94 117.16 120.26 1iyy n TYR 45 Ca 0.00 0.00 0.46 0.00 -0.16 0.00 0.00 57.90 58.20 1iyy n TYR 45 Cb 0.00 0.00 0.74 0.00 -0.31 0.00 0.00 39.34 39.77 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 1.79 0.01 0.00 -0.72 4.22 -1.95 -3.41 114.58 114.52 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 0.00 179.01 177.25 1iyy n GLY 47 N -1.69 0.29 3.87 1.92 0.00 -1.26 -5.14 105.19 103.17 1iyy n GLY 47 Ca 0.42 0.00 -0.22 0.00 0.00 0.00 0.00 46.02 46.22 1iyy n GLY 47 CO 0.00 0.00 0.00 -0.11 0.00 0.00 0.00 173.32 173.21 1iyy s PHE 48 N 0.00 3.22 0.00 1.61 -0.71 -1.26 -5.01 117.98 115.83 1iyy s PHE 48 Ca 0.00 -0.08 0.00 0.00 -1.04 0.00 0.00 56.93 55.81 1iyy s PHE 48 Cb 0.00 -1.46 0.00 0.00 -1.21 0.00 0.00 43.02 40.35 1iyy s PHE 48 CO 0.00 0.50 0.00 -3.47 -1.34 0.00 0.00 175.22 170.91 1iyy n ASP 49 N -1.24 0.00 -0.38 1.98 -0.08 -1.26 -4.37 116.55 111.20 1iyy n ASP 49 Ca -0.08 0.00 0.05 0.00 -1.51 0.00 0.00 54.79 53.25 1iyy n ASP 49 Cb 0.58 0.00 -0.01 0.00 2.34 0.00 0.00 41.12 44.02 1iyy n ASP 49 CO 0.00 0.00 0.00 0.49 0.12 0.00 0.00 177.20 177.81 1iyy n PHE 50 N -1.13 -0.96 -2.07 -0.67 3.72 -1.26 -4.59 117.46 110.49 1iyy n PHE 50 Ca 0.00 0.49 -0.24 0.00 -0.05 0.00 0.00 57.45 57.64 1iyy n PHE 50 Cb 0.00 -0.87 0.02 0.00 -0.94 0.00 0.00 39.48 37.68 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 -2.12 4.91 0.00 4.37 7.64 -1.26 -4.82 113.62 122.33 1iyy n SER 51 Ca -0.00 -3.75 0.00 0.00 1.01 0.00 0.00 58.87 56.13 1iyy n SER 51 Cb 0.17 -0.36 0.00 0.00 -1.01 0.00 0.00 64.21 63.02 1iyy n SER 51 CO 0.00 0.00 0.00 0.52 -3.01 0.00 0.00 175.04 172.55 1iyy n VAL 52 N -0.68 0.00 -3.79 0.44 0.31 -1.26 -5.10 118.33 108.25 1iyy n VAL 52 Ca 0.43 0.37 -0.08 0.00 -0.01 0.00 0.00 64.34 65.05 1iyy n VAL 52 Cb 0.93 -1.37 -0.02 0.00 -0.91 0.00 0.00 33.84 32.47 1iyy n VAL 52 CO 0.00 0.00 0.00 -0.55 -1.32 0.00 0.00 176.83 174.96 1iyy s SER 53 N -3.36 -0.30 -0.09 4.52 0.15 -1.26 -5.05 113.70 108.31 1iyy s SER 53 Ca 0.00 -0.52 -0.23 0.00 0.70 0.00 0.00 55.95 55.90 1iyy s SER 53 Cb 0.00 0.69 -0.19 0.00 -1.71 0.00 0.00 66.02 64.80 1iyy s SER 53 CO 0.00 -1.25 0.81 0.28 1.20 0.00 0.00 173.24 174.29 1iyy h SER 54 N 2.03 -0.05 -0.81 5.45 0.02 -1.97 -3.39 113.55 114.82 1iyy h SER 54 Ca -0.23 -0.61 -0.53 0.00 -0.84 0.00 0.00 61.79 59.58 1iyy h SER 54 Cb 1.26 0.01 -0.07 0.00 0.14 0.00 0.00 62.40 63.74 1iyy h SER 54 CO 0.27 0.67 1.60 -2.16 -1.14 0.00 0.00 176.83 176.08 1iyy s PRO 55 N -2.88 3.38 0.94 3.45 0.04 -1.26 -4.95 135.00 133.72 1iyy s PRO 55 Ca -0.15 -1.40 -0.15 0.00 0.04 0.00 0.00 61.00 59.34 1iyy s PRO 55 Cb -0.01 -5.37 0.18 0.00 0.04 0.00 0.00 34.50 29.34 1iyy s PRO 55 CO 0.55 -2.78 1.28 0.71 0.04 0.00 0.00 177.00 176.81 1iyy s TYR 56 N 6.67 1.85 -0.06 0.56 2.02 -1.26 -4.73 117.35 122.40 1iyy s TYR 56 Ca 0.57 0.42 -0.02 0.00 -0.37 0.00 0.00 57.07 57.68 1iyy s TYR 56 Cb 0.01 -3.96 0.04 0.00 -0.40 0.00 0.00 41.96 37.65 1iyy s TYR 56 CO 0.04 -2.52 0.12 0.71 -1.57 0.00 0.00 175.55 172.33 1iyy s TYR 57 N -3.78 -0.11 0.02 2.71 1.51 -0.93 -0.14 117.35 116.63 1iyy s TYR 57 Ca 0.71 0.40 -0.20 0.00 -1.01 0.00 0.00 57.07 56.97 1iyy s TYR 57 Cb -0.06 -0.15 -0.06 0.00 -0.11 0.00 0.00 41.96 41.59 1iyy s TYR 57 CO 0.52 -0.16 0.58 -1.83 -1.11 0.00 0.00 175.55 173.56 1iyy s GLU 58 N 1.26 4.27 -0.27 -0.62 -1.05 0.84 -2.90 118.70 120.23 1iyy s GLU 58 Ca -0.08 0.72 -0.21 0.00 -0.15 0.00 0.00 54.97 55.25 1iyy s GLU 58 Cb -0.12 -3.31 0.08 0.00 -0.44 0.00 0.00 34.13 30.34 1iyy s GLU 58 CO -0.05 0.46 0.72 -0.46 0.95 0.00 0.00 175.26 176.88 1iyy s TRP 59 N -0.49 -0.89 0.47 4.83 -0.11 -1.19 -3.07 118.94 118.49 1iyy s TRP 59 Ca 0.30 1.98 -0.22 0.00 1.22 0.00 0.00 56.10 59.38 1iyy s TRP 59 Cb -0.19 0.42 -0.07 0.00 -1.50 0.00 0.00 33.47 32.14 1iyy s TRP 59 CO 0.18 -0.43 1.15 -1.25 -4.62 0.00 0.00 176.95 171.97 1iyy s PRO 60 N 0.90 3.71 -0.15 5.86 0.04 -1.26 -1.50 135.00 142.60 1iyy s PRO 60 Ca -0.04 1.72 -0.03 0.00 0.04 0.00 0.00 61.00 62.69 1iyy s PRO 60 Cb -0.05 -2.34 -0.03 0.00 0.04 0.00 0.00 34.50 32.13 1iyy s PRO 60 CO -0.08 -0.58 -0.06 -1.50 0.04 0.00 0.00 177.00 174.83 1iyy s ILE 61 N -1.60 3.74 -0.06 0.56 1.10 -1.24 -4.72 121.20 118.98 1iyy s ILE 61 Ca 0.65 -0.42 -0.02 0.00 -0.51 0.00 0.00 60.65 60.35 1iyy s ILE 61 Cb -0.27 -2.62 0.03 0.00 0.15 0.00 0.00 42.46 39.75 1iyy s ILE 61 CO 0.32 0.50 0.04 -0.76 -2.11 0.00 0.00 174.94 172.94 1iyy s LEU 62 N 0.34 0.30 -0.58 8.50 1.43 -1.26 -4.75 118.68 122.66 1iyy s LEU 62 Ca -0.05 -0.02 0.06 0.00 -1.03 0.00 0.00 54.13 53.09 1iyy s LEU 62 Cb -0.14 -0.24 0.22 0.00 0.03 0.00 0.00 46.19 46.06 1iyy s LEU 62 CO 0.03 -0.24 0.59 -0.24 0.23 0.00 0.00 176.35 176.73 1iyy n SER 63 N 5.25 2.38 0.00 2.29 2.88 -1.26 -4.68 113.62 120.47 1iyy n SER 63 Ca -0.04 -3.11 0.00 0.00 -1.33 0.00 0.00 58.87 54.38 1iyy n SER 63 Cb 0.50 -0.67 0.00 0.00 -0.75 0.00 0.00 64.21 63.29 1iyy n SER 63 CO 0.00 0.00 0.00 -1.20 -1.23 0.00 0.00 175.04 172.61 1iyy n SER 64 N 1.46 0.00 0.00 -3.46 7.64 -1.26 -5.04 113.62 112.96 1iyy n SER 64 Ca 0.26 0.00 0.00 0.00 1.01 0.00 0.00 58.87 60.14 1iyy n SER 64 Cb 0.43 0.00 0.00 0.00 -1.01 0.00 0.00 64.21 63.63 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 0.00 -0.16 0.00 0.23 0.00 -1.26 -5.15 105.19 98.84 1iyy n GLY 65 Ca 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46.02 46.02 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 -1.91 0.00 -4.88 1.61 2.03 -1.26 -5.15 116.55 106.99 1iyy n ASP 66 Ca 0.00 0.00 -0.34 0.00 0.52 0.00 0.00 54.79 54.97 1iyy n ASP 66 Cb 0.00 0.00 -0.05 0.00 -0.72 0.00 0.00 41.12 40.35 1iyy n ASP 66 CO 0.00 0.00 0.00 -0.69 -1.92 0.00 0.00 177.20 174.59 1iyy s VAL 67 N -1.01 5.24 -0.78 5.18 1.01 -1.26 -4.61 120.40 124.16 1iyy s VAL 67 Ca 0.00 0.23 -0.25 0.00 0.00 0.00 0.00 61.98 61.96 1iyy s VAL 67 Cb 0.00 -3.59 -0.17 0.00 0.00 0.00 0.00 36.38 32.62 1iyy s VAL 67 CO 0.00 0.32 2.48 0.00 0.00 0.00 0.00 175.10 177.90 1iyy n TYR 68 N 0.99 0.89 -2.01 5.22 9.36 -1.26 -4.63 117.16 125.72 1iyy n TYR 68 Ca -0.10 0.17 0.04 0.00 3.32 0.00 0.00 57.90 61.34 1iyy n TYR 68 Cb 0.53 -2.24 0.08 0.00 -0.63 0.00 0.00 39.34 37.07 1iyy n TYR 68 CO 0.00 0.00 0.00 -1.13 0.22 0.00 0.00 176.86 175.95 1iyy n SER 69 N 13.04 1.14 0.00 2.98 3.41 -1.26 -4.65 113.62 128.28 1iyy n SER 69 Ca 0.53 -2.61 0.00 0.00 -0.26 0.00 0.00 58.87 56.53 1iyy n SER 69 Cb 0.29 -0.35 0.00 0.00 -0.26 0.00 0.00 64.21 63.89 1iyy n SER 69 CO 0.00 0.00 0.00 0.61 -0.16 0.00 0.00 175.04 175.49 1iyy n GLY 70 N -0.23 0.72 0.00 5.00 0.00 -1.26 -4.48 105.19 104.94 1iyy n GLY 70 Ca 0.09 -0.44 0.00 0.00 0.00 0.00 0.00 46.02 45.67 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 2.88 2.86 -0.02 0.00 -1.26 -5.11 105.19 104.53 1iyy n GLY 71 Ca 0.00 0.04 -0.30 0.00 0.00 0.00 0.00 46.02 45.76 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 1.81 4.19 0.00 1.61 0.15 -1.26 -5.11 113.70 115.10 1iyy s SER 72 Ca 0.00 -1.69 0.00 0.00 0.70 0.00 0.00 55.95 54.96 1iyy s SER 72 Cb 0.00 -1.15 0.00 0.00 -1.71 0.00 0.00 66.02 63.16 1iyy s SER 72 CO 0.00 -0.37 0.00 -0.81 1.20 0.00 0.00 173.24 173.26 1iyy n PRO 73 N 4.64 1.17 0.00 5.44 -0.04 -1.26 -4.87 135.00 140.07 1iyy n PRO 73 Ca -0.02 0.00 0.00 0.00 -0.04 0.00 0.00 63.50 63.44 1iyy n PRO 73 Cb 0.43 0.00 0.00 0.00 -0.04 0.00 0.00 33.50 33.89 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 4.14 1.26 6.32 0.55 0.00 -1.26 -4.76 105.19 111.44 1iyy n GLY 74 Ca 0.00 -0.67 0.00 0.00 0.00 0.00 0.00 46.02 45.35 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 6.53 0.00 -2.57 4.61 0.00 -1.10 -4.29 120.51 123.68 1iyy n ALA 75 Ca 0.00 0.00 -0.34 0.00 0.00 0.00 0.00 53.44 53.10 1iyy n ALA 75 Cb 0.00 0.00 -0.12 0.00 0.00 0.00 0.00 19.45 19.33 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 4.54 0.13 0.00 1.01 -1.26 0.19 116.67 117.28 1iyy s ASP 76 Ca 0.00 -0.05 -0.20 0.00 0.71 0.00 0.00 52.55 53.01 1iyy s ASP 76 Cb 0.00 -1.12 0.05 0.00 1.01 0.00 0.00 42.92 42.86 1iyy s ASP 76 CO 0.00 0.36 0.51 -0.13 0.21 0.00 0.00 175.17 176.12 1iyy s ARG 77 N -0.79 1.16 0.02 8.23 0.52 -0.49 -3.63 118.95 123.98 1iyy s ARG 77 Ca 0.12 -0.54 0.03 0.00 -0.52 0.00 0.00 55.73 54.82 1iyy s ARG 77 Cb -0.11 0.52 -0.02 0.00 0.52 0.00 0.00 34.95 35.87 1iyy s ARG 77 CO 0.01 -0.48 -0.08 0.54 0.02 0.00 0.00 175.30 175.32 1iyy s VAL 78 N -3.60 0.61 0.34 3.52 0.11 -0.56 0.33 120.40 121.14 1iyy s VAL 78 Ca 0.01 -0.72 0.07 0.00 -2.93 0.00 0.00 61.98 58.41 1iyy s VAL 78 Cb 0.00 -0.59 -0.03 0.00 -1.53 0.00 0.00 36.38 34.24 1iyy s VAL 78 CO -0.11 -0.10 0.29 -0.69 -3.33 0.00 0.00 175.10 171.16 1iyy s VAL 79 N -0.77 3.53 0.00 2.04 1.01 -0.84 -3.19 120.40 122.18 1iyy s VAL 79 Ca -0.03 -1.37 0.00 0.00 0.00 0.00 0.00 61.98 60.58 1iyy s VAL 79 Cb -0.06 -3.18 0.00 0.00 0.00 0.00 0.00 36.38 33.13 1iyy s VAL 79 CO 0.00 -0.17 0.00 2.22 0.00 0.00 0.00 175.10 177.15 1iyy n PHE 80 N -1.37 -0.73 0.00 5.22 -1.74 -1.14 -1.68 117.46 116.02 1iyy n PHE 80 Ca -0.02 0.00 0.00 0.00 -0.56 0.00 0.00 57.45 56.87 1iyy n PHE 80 Cb 0.60 0.00 0.00 0.00 1.52 0.00 0.00 39.48 41.60 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 -1.25 0.00 -0.48 5.98 5.15 -1.26 -2.18 115.26 121.20 1iyy n ASN 81 Ca 0.00 0.00 -0.02 0.00 -0.60 0.00 0.00 54.58 53.96 1iyy n ASN 81 Cb 0.00 0.00 -0.02 0.00 -0.53 0.00 0.00 39.78 39.23 1iyy n ASN 81 CO 0.00 0.00 0.00 -1.84 1.40 0.00 0.00 177.26 176.82 1iyy n GLU 82 N -1.31 0.00 -0.63 1.20 -0.00 -1.26 -4.60 120.64 114.04 1iyy n GLU 82 Ca 0.00 -0.22 -0.00 0.00 -0.00 0.00 0.00 57.16 56.94 1iyy n GLU 82 Cb 0.00 0.18 -0.00 0.00 -0.00 0.00 0.00 31.44 31.62 1iyy n GLU 82 CO 0.00 0.00 0.00 0.09 0.00 0.00 0.00 177.13 177.22 1iyy n ASN 83 N 0.00 0.01 0.00 -1.84 4.13 -1.26 -4.96 115.26 111.34 1iyy n ASN 83 Ca -0.06 -1.61 0.00 0.00 1.68 0.00 0.00 54.58 54.59 1iyy n ASN 83 Cb 0.38 -0.09 0.00 0.00 -1.54 0.00 0.00 39.78 38.53 1iyy n ASN 83 CO 0.00 0.00 0.00 -0.46 0.28 0.00 0.00 177.26 177.08 1iyy n ASN 84 N 0.05 -2.35 -3.35 6.41 6.94 -1.26 -5.02 115.26 116.68 1iyy n ASN 84 Ca -0.02 0.00 0.00 0.00 -0.02 0.00 0.00 54.58 54.54 1iyy n ASN 84 Cb 0.66 -0.39 0.00 0.00 -2.36 0.00 0.00 39.78 37.69 1iyy n ASN 84 CO 0.00 0.00 0.00 0.00 -1.03 0.00 0.00 177.26 176.23 1iyy n GLN 85 N -2.78 -0.04 -3.60 -3.83 3.00 -1.26 -4.74 117.38 104.13 1iyy n GLN 85 Ca 0.00 0.00 -0.27 0.00 -0.01 0.00 0.00 57.00 56.72 1iyy n GLN 85 Cb 0.00 0.00 -0.16 0.00 0.00 0.00 0.00 30.24 30.08 1iyy n GLN 85 CO 0.00 0.00 0.00 -1.17 0.00 0.00 0.00 177.06 175.89 1iyy s LEU 86 N 0.00 0.46 -0.03 1.08 1.98 -1.26 -4.65 118.68 116.26 1iyy s LEU 86 Ca 0.00 -0.79 -0.19 0.00 -2.89 0.00 0.00 54.13 50.26 1iyy s LEU 86 Cb 0.00 -0.29 -0.32 0.00 0.66 0.00 0.00 46.19 46.23 1iyy s LEU 86 CO 0.00 -0.37 0.88 0.00 -1.89 0.00 0.00 176.35 174.97 1iyy h ALA 87 N 8.40 -0.08 0.00 5.97 0.00 -1.62 -3.45 119.26 128.49 1iyy h ALA 87 Ca -0.16 -0.80 0.00 0.00 0.00 0.00 0.00 54.91 53.95 1iyy h ALA 87 Cb 1.11 0.18 0.00 0.00 0.00 0.00 0.00 17.79 19.08 1iyy h ALA 87 CO 0.33 0.54 0.00 0.41 0.00 0.00 0.00 179.25 180.53 1iyy n GLY 88 N 1.70 3.56 3.53 0.00 0.00 -1.24 -4.65 105.19 108.09 1iyy n GLY 88 Ca -0.16 -0.27 -0.42 0.00 0.00 0.00 0.00 46.02 45.17 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 -1.25 3.93 1.03 1.61 1.01 -1.26 -1.99 120.40 123.47 1iyy s VAL 89 Ca 0.00 -0.09 -0.17 0.00 0.00 0.00 0.00 61.98 61.71 1iyy s VAL 89 Cb 0.00 -4.90 0.24 0.00 0.00 0.00 0.00 36.38 31.72 1iyy s VAL 89 CO 0.00 -1.79 1.32 0.27 0.00 0.00 0.00 175.10 174.91 1iyy s ILE 90 N 5.11 1.93 0.00 2.22 -4.36 0.15 -2.09 121.20 124.16 1iyy s ILE 90 Ca 0.35 0.00 0.00 0.00 -0.26 0.00 0.00 60.65 60.74 1iyy s ILE 90 Cb -0.08 -2.93 0.00 0.00 1.25 0.00 0.00 42.46 40.70 1iyy s ILE 90 CO 0.07 0.00 0.00 1.07 0.24 0.00 0.00 174.94 176.32 1iyy n THR 91 N -4.01 0.00 0.00 8.37 5.66 0.16 -1.39 114.28 123.06 1iyy n THR 91 Ca 0.17 0.00 0.00 0.00 -3.05 0.00 0.00 64.05 61.17 1iyy n THR 91 Cb 0.59 0.00 0.00 0.00 -1.55 0.00 0.00 70.33 69.37 1iyy n THR 91 CO 0.00 0.00 0.00 1.57 -3.05 0.00 0.00 175.07 173.59 1iyy n HIS 92 N 0.00 0.00 -2.43 1.09 -0.00 0.50 -4.06 115.22 110.32 1iyy n HIS 92 Ca 0.00 0.00 -0.40 0.00 0.46 0.00 0.00 57.72 57.78 1iyy n HIS 92 Cb 0.00 0.00 -0.03 0.00 -0.12 0.00 0.00 29.99 29.84 1iyy n HIS 92 CO 0.00 0.00 0.00 0.99 0.46 0.00 0.00 176.34 177.79 1iyy s THR 93 N 0.00 3.68 0.00 3.57 2.01 -1.26 -2.72 115.64 120.92 1iyy s THR 93 Ca 0.00 0.08 0.00 0.00 0.31 0.00 0.00 61.69 62.08 1iyy s THR 93 Cb 0.00 -4.72 0.00 0.00 0.01 0.00 0.00 72.50 67.79 1iyy s THR 93 CO 0.00 -1.65 0.00 0.61 -0.69 0.00 0.00 174.62 172.89 1iyy n GLY 94 N 5.85 2.84 5.06 4.40 0.00 -1.26 -4.81 105.19 117.26 1iyy n GLY 94 Ca 0.15 0.00 0.00 0.00 0.00 0.00 0.00 46.02 46.17 1iyy n GLY 94 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1iyy n ALA 95 N -0.01 0.00 -4.10 4.61 0.00 -1.20 -4.68 120.51 115.12 1iyy n ALA 95 Ca 0.00 0.00 -0.29 0.00 0.00 0.00 0.00 53.44 53.15 1iyy n ALA 95 Cb 0.00 0.00 -0.04 0.00 0.00 0.00 0.00 19.45 19.41 1iyy n ALA 95 CO 0.00 0.00 0.00 0.43 0.00 0.00 0.00 177.50 177.93 1iyy n SER 96 N -2.89 -0.75 0.00 0.00 7.64 -1.26 -2.53 113.62 113.83 1iyy n SER 96 Ca 0.00 -1.07 0.00 0.00 1.01 0.00 0.00 58.87 58.81 1iyy n SER 96 Cb 0.00 -2.65 0.00 0.00 -1.01 0.00 0.00 64.21 60.55 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 -1.95 1.28 0.07 0.23 0.00 -1.26 -4.89 105.19 98.66 1iyy n GLY 97 Ca -0.22 0.00 -0.07 0.00 0.00 0.00 0.00 46.02 45.73 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 0.00 1.41 0.00 1.61 4.13 -1.05 -5.05 115.26 116.32 1iyy n ASN 98 Ca 0.00 0.00 0.00 0.00 1.68 0.00 0.00 54.58 56.26 1iyy n ASN 98 Cb 0.00 0.88 0.00 0.00 -1.54 0.00 0.00 39.78 39.12 1iyy n ASN 98 CO 0.00 0.00 0.00 -0.46 0.28 0.00 0.00 177.26 177.08 1iyy n ASN 99 N -2.53 0.00 -4.32 6.41 6.94 -1.26 -1.28 115.26 119.22 1iyy n ASN 99 Ca -0.23 0.00 -0.39 0.00 -0.02 0.00 0.00 54.58 53.94 1iyy n ASN 99 Cb 0.96 0.00 -0.03 0.00 -2.36 0.00 0.00 39.78 38.36 1iyy n ASN 99 CO 0.00 0.00 0.00 0.49 -1.03 0.00 0.00 177.26 176.72 1iyy n PHE 100 N 4.70 3.57 -3.00 -2.53 3.01 -1.26 -3.62 117.46 118.32 1iyy n PHE 100 Ca 0.00 -2.33 -0.40 0.00 1.01 0.00 0.00 57.45 55.73 1iyy n PHE 100 Cb 0.00 -2.51 -0.05 0.00 -0.01 0.00 0.00 39.48 36.92 1iyy n PHE 100 CO 0.00 0.00 0.00 0.14 1.01 0.00 0.00 176.76 177.91 1iyy s VAL 101 N 6.18 4.91 0.60 -4.37 -7.23 -0.40 -4.44 120.40 115.65 1iyy s VAL 101 Ca 0.58 1.56 -0.18 0.00 -1.81 0.00 0.00 61.98 62.13 1iyy s VAL 101 Cb 0.06 -4.09 -0.12 0.00 0.56 0.00 0.00 36.38 32.79 1iyy s VAL 101 CO 0.07 0.29 0.05 -1.84 -0.31 0.00 0.00 175.10 173.37 1iyy n GLU 102 N 3.40 0.16 -2.34 4.82 0.28 -1.26 0.35 120.64 126.05 1iyy n GLU 102 Ca -0.01 0.07 -0.36 0.00 -0.16 0.00 0.00 57.16 56.69 1iyy n GLU 102 Cb 0.51 -1.28 -0.04 0.00 1.43 0.00 0.00 31.44 32.06 1iyy n GLU 102 CO 0.00 0.00 0.00 0.00 -0.16 0.00 0.00 177.13 176.97