#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 0.80 2.68 -3.31 0.00 -0.08 -1.17 -4.63 116.55 110.84 1iyy n ASP 3 Ca -0.07 -1.79 -0.27 0.00 -1.51 0.00 0.00 54.79 51.15 1iyy n ASP 3 Cb 0.12 -0.09 -0.07 0.00 2.34 0.00 0.00 41.12 43.41 1iyy n ASP 3 CO 0.00 0.00 0.00 -1.22 0.12 0.00 0.00 177.20 176.10 1iyy n TYR 4 N 0.98 3.53 -2.67 -0.67 4.01 -1.17 -4.96 117.16 116.20 1iyy n TYR 4 Ca 0.12 -4.10 -0.43 0.00 -0.16 0.00 0.00 57.90 53.34 1iyy n TYR 4 Cb 0.45 -0.53 -0.02 0.00 -0.31 0.00 0.00 39.34 38.92 1iyy n TYR 4 CO 0.00 0.00 0.00 0.95 -0.46 0.00 0.00 176.86 177.35 1iyy s THR 5 N -2.83 4.74 -0.31 -0.72 -4.23 -1.26 -2.63 115.64 108.40 1iyy s THR 5 Ca 0.42 2.02 0.15 0.00 -1.18 0.00 0.00 61.69 63.09 1iyy s THR 5 Cb 0.18 -4.30 0.40 0.00 1.34 0.00 0.00 72.50 70.12 1iyy s THR 5 CO -0.04 -0.02 1.31 0.00 -0.54 0.00 0.00 174.62 175.32 1iyy n GLY 7 N -0.47 1.18 0.54 0.00 0.00 -1.26 -4.79 105.19 100.39 1iyy n GLY 7 Ca 0.17 -0.40 0.06 0.00 0.00 0.00 0.00 46.02 45.85 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 1.82 -0.05 1.61 7.64 -1.26 -4.66 113.62 118.72 1iyy n SER 8 Ca 0.00 -3.80 -0.06 0.00 1.01 0.00 0.00 58.87 56.02 1iyy n SER 8 Cb 0.00 -0.52 -0.06 0.00 -1.01 0.00 0.00 64.21 62.62 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 -1.16 3.06 -3.46 6.43 5.03 -1.26 -5.06 115.26 118.83 1iyy n ASN 9 Ca 0.19 -0.04 -0.36 0.00 0.87 0.00 0.00 54.58 55.24 1iyy n ASN 9 Cb 0.69 0.12 0.04 0.00 -1.02 0.00 0.00 39.78 39.61 1iyy n ASN 9 CO 0.00 0.00 0.00 0.00 -1.83 0.00 0.00 177.26 175.43 1iyy s TYR 11 N -1.51 3.46 -0.04 0.00 1.51 -1.08 -4.87 117.35 114.82 1iyy s TYR 11 Ca 0.37 1.21 -0.30 0.00 -1.01 0.00 0.00 57.07 57.34 1iyy s TYR 11 Cb -0.04 -2.51 -0.02 0.00 -0.11 0.00 0.00 41.96 39.27 1iyy s TYR 11 CO 0.84 0.19 0.99 -1.12 -1.11 0.00 0.00 175.55 175.34 1iyy s SER 12 N -2.10 7.32 0.57 2.29 0.01 -1.26 -3.05 113.70 117.48 1iyy s SER 12 Ca 0.50 1.60 0.33 0.00 1.31 0.00 0.00 55.95 59.69 1iyy s SER 12 Cb -0.12 -2.56 1.77 0.00 0.21 0.00 0.00 66.02 65.32 1iyy s SER 12 CO 0.19 -0.34 1.99 0.77 0.41 0.00 0.00 173.24 176.26 1iyy h SER 13 N 6.92 0.00 0.34 2.44 4.64 -1.93 0.82 113.55 126.79 1iyy h SER 13 Ca -0.37 0.00 -0.32 0.00 -0.47 0.00 0.00 61.79 60.64 1iyy h SER 13 Cb 1.19 0.00 -0.06 0.00 -0.31 0.00 0.00 62.40 63.22 1iyy h SER 13 CO 0.79 0.00 -1.91 -0.24 -0.87 0.00 0.00 176.83 174.60 1iyy n SER 14 N -2.76 0.67 0.11 4.97 2.88 -1.26 -4.03 113.62 114.20 1iyy n SER 14 Ca -0.02 0.29 -0.04 0.00 -1.33 0.00 0.00 58.87 57.77 1iyy n SER 14 Cb 0.19 0.21 0.11 0.00 -0.75 0.00 0.00 64.21 63.97 1iyy n SER 14 CO 0.00 0.00 0.00 -0.78 -1.23 0.00 0.00 175.04 173.03 1iyy h ASP 15 N 0.00 0.09 -0.17 -3.46 3.58 -1.28 -2.80 116.42 112.39 1iyy h ASP 15 Ca -0.37 -0.06 -0.01 0.00 0.42 0.00 0.00 57.03 57.01 1iyy h ASP 15 Cb 2.08 -0.03 -0.01 0.00 1.72 0.00 0.00 39.33 43.09 1iyy h ASP 15 CO 0.06 0.75 0.09 0.58 -2.88 0.00 0.00 179.24 177.84 1iyy h VAL 16 N 0.05 1.08 -0.31 2.25 2.07 -1.30 -2.34 116.25 117.74 1iyy h VAL 16 Ca -0.01 -0.23 0.00 0.00 0.82 0.00 0.00 66.70 67.28 1iyy h VAL 16 Cb 1.22 0.83 -0.02 0.00 -1.52 0.00 0.00 31.29 31.81 1iyy h VAL 16 CO 0.10 0.09 0.20 -1.28 0.02 0.00 0.00 177.57 176.69 1iyy h SER 17 N 0.27 0.37 -0.74 0.57 0.87 -1.63 0.73 113.55 113.99 1iyy h SER 17 Ca 0.07 -0.03 0.01 0.00 -1.23 0.00 0.00 61.79 60.62 1iyy h SER 17 Cb 0.04 -0.09 -0.04 0.00 -0.44 0.00 0.00 62.40 61.87 1iyy h SER 17 CO -0.01 0.28 0.49 0.71 -0.53 0.00 0.00 176.83 177.77 1iyy h THR 18 N 0.41 1.17 0.00 2.23 1.35 -1.52 1.00 112.91 117.56 1iyy h THR 18 Ca 0.11 -0.34 0.00 0.00 -0.55 0.00 0.00 66.41 65.63 1iyy h THR 18 Cb -0.02 0.10 0.00 0.00 -1.73 0.00 0.00 68.15 66.49 1iyy h THR 18 CO -0.02 0.18 0.00 0.00 -0.25 0.00 0.00 175.52 175.43 1iyy n ALA 19 N -2.31 2.20 0.05 6.62 0.00 -0.93 -2.90 120.51 123.24 1iyy n ALA 19 Ca 0.07 -0.06 -0.01 0.00 0.00 0.00 0.00 53.44 53.44 1iyy n ALA 19 Cb 0.03 -1.44 -0.07 0.00 0.00 0.00 0.00 19.45 17.98 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 0.28 -3.26 115.11 112.13 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 0.53 0.00 0.00 0.00 0.00 0.00 0.00 27.48 28.01 1iyy h GLN 20 CO 0.00 0.44 -0.20 0.00 0.00 0.00 0.00 178.83 179.07 1iyy n ALA 21 N -2.37 2.81 -0.02 3.38 0.00 -0.13 -3.02 120.51 121.16 1iyy n ALA 21 Ca -0.07 -0.20 -0.16 0.00 0.00 0.00 0.00 53.44 53.01 1iyy n ALA 21 Cb 0.85 -1.33 -0.13 0.00 0.00 0.00 0.00 19.45 18.84 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 2.98 -0.02 0.00 0.00 0.00 -1.59 -1.35 119.26 119.29 1iyy h ALA 22 Ca 0.00 -0.55 0.00 0.00 0.00 0.00 0.00 54.91 54.36 1iyy h ALA 22 Cb 0.51 0.04 0.00 0.00 0.00 0.00 0.00 17.79 18.33 1iyy h ALA 22 CO 0.00 0.15 0.00 0.78 0.00 0.00 0.00 179.25 180.18 1iyy h GLY 23 N -0.63 0.00 0.00 0.00 0.00 -1.66 -3.03 103.07 97.74 1iyy h GLY 23 Ca -0.06 0.00 0.00 0.00 0.00 0.00 0.00 47.33 47.27 1iyy h GLY 23 CO 0.07 0.00 -0.23 -1.82 0.00 0.00 0.00 176.54 174.55 1iyy h TYR 24 N 0.00 0.00 -0.35 5.60 3.20 -1.57 -3.11 116.97 120.74 1iyy h TYR 24 Ca 0.00 0.00 0.05 0.00 3.14 0.00 0.00 58.73 61.92 1iyy h TYR 24 Cb 0.64 0.00 -0.08 0.00 1.54 0.00 0.00 36.73 38.83 1iyy h TYR 24 CO 0.00 0.00 -0.50 1.96 -1.64 0.00 0.00 178.16 177.98 1iyy h GLN 25 N -0.66 -0.39 -0.59 1.82 4.20 -1.36 -0.12 115.11 118.01 1iyy h GLN 25 Ca 0.00 0.03 0.11 0.00 0.06 0.00 0.00 58.65 58.85 1iyy h GLN 25 Cb 0.23 0.09 -0.09 0.00 0.30 0.00 0.00 27.48 28.01 1iyy h GLN 25 CO 0.00 -0.26 0.11 1.25 -0.67 0.00 0.00 178.83 179.25 1iyy h LEU 26 N -0.41 -0.04 0.24 1.46 7.12 -1.74 0.39 115.31 122.34 1iyy h LEU 26 Ca 0.09 0.11 -0.00 0.00 0.13 0.00 0.00 57.88 58.22 1iyy h LEU 26 Cb 0.61 0.16 -0.03 0.00 -0.53 0.00 0.00 40.66 40.88 1iyy h LEU 26 CO -0.55 -0.01 -0.41 -0.74 -0.13 0.00 0.00 178.44 176.60 1iyy h HIS 27 N 0.23 -1.17 0.00 1.25 2.76 -0.99 -0.77 115.15 116.47 1iyy h HIS 27 Ca 0.31 0.02 0.00 0.00 -2.20 0.00 0.00 60.37 58.50 1iyy h HIS 27 Cb 0.46 0.48 0.00 0.00 1.55 0.00 0.00 27.41 29.90 1iyy h HIS 27 CO -0.26 -0.50 0.00 -1.91 -1.30 0.00 0.00 177.93 173.96 1iyy n GLU 28 N -4.83 0.17 0.10 5.26 4.07 -0.62 -2.21 120.64 122.58 1iyy n GLU 28 Ca -0.08 0.14 0.13 0.00 -0.06 0.00 0.00 57.16 57.29 1iyy n GLU 28 Cb 0.34 -1.50 0.44 0.00 -0.06 0.00 0.00 31.44 30.66 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 -1.36 0.71 0.00 4.31 -0.08 0.14 -4.87 116.55 115.39 1iyy n ASP 29 Ca 0.07 0.58 0.00 0.00 -1.51 0.00 0.00 54.79 53.93 1iyy n ASP 29 Cb 0.17 -0.76 0.00 0.00 2.34 0.00 0.00 41.12 42.86 1iyy n ASP 29 CO 0.00 0.00 0.00 0.61 0.12 0.00 0.00 177.20 177.93 1iyy n GLY 30 N 1.13 0.74 0.00 0.27 0.00 -0.94 -4.96 105.19 101.42 1iyy n GLY 30 Ca 0.05 0.00 0.00 0.00 0.00 0.00 0.00 46.02 46.07 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 -2.00 3.51 -3.84 1.61 4.07 -1.23 -5.09 120.64 117.67 1iyy n GLU 31 Ca 0.00 0.00 -0.06 0.00 -0.06 0.00 0.00 57.16 57.04 1iyy n GLU 31 Cb 0.00 0.00 0.02 0.00 -0.06 0.00 0.00 31.44 31.41 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 2.85 0.00 0.00 6.31 2.01 -1.26 -4.86 115.64 120.68 1iyy s THR 32 Ca 0.00 -0.82 0.00 0.00 0.31 0.00 0.00 61.69 61.18 1iyy s THR 32 Cb 0.00 -2.95 0.00 0.00 0.01 0.00 0.00 72.50 69.56 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 -0.62 0.00 -0.18 3.82 0.24 -1.26 -4.87 118.33 115.47 1iyy n VAL 33 Ca -0.06 0.00 -0.09 0.00 -2.04 0.00 0.00 64.34 62.15 1iyy n VAL 33 Cb 0.60 0.00 0.01 0.00 -1.47 0.00 0.00 33.84 32.97 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 0.92 0.00 7.63 0.00 -1.81 -3.47 103.07 106.34 1iyy h GLY 34 Ca 0.00 -0.64 0.00 0.00 0.00 0.00 0.00 47.33 46.69 1iyy h GLY 34 CO 0.00 0.59 0.00 -1.26 0.00 0.00 0.00 176.54 175.87 1iyy n SER 35 N -4.37 0.00 0.05 0.19 2.88 -1.26 -4.94 113.62 106.17 1iyy n SER 35 Ca 0.01 0.00 0.07 0.00 -1.33 0.00 0.00 58.87 57.62 1iyy n SER 35 Cb 0.28 0.00 0.31 0.00 -0.75 0.00 0.00 64.21 64.05 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 0.24 -2.27 -3.46 4.13 -1.26 -4.95 115.26 107.69 1iyy n ASN 36 Ca 0.00 0.58 0.00 0.00 1.68 0.00 0.00 54.58 56.84 1iyy n ASN 36 Cb 0.00 -0.62 0.00 0.00 -1.54 0.00 0.00 39.78 37.62 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 -1.78 -9.38 -0.05 6.41 7.64 -1.26 -4.98 113.62 110.22 1iyy n SER 37 Ca 0.01 1.70 -0.03 0.00 1.01 0.00 0.00 58.87 61.56 1iyy n SER 37 Cb 0.11 -5.21 -0.10 0.00 -1.01 0.00 0.00 64.21 58.00 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 1.92 0.00 -2.53 1.43 4.19 -1.26 -4.92 117.16 115.98 1iyy n TYR 38 Ca 0.00 0.00 -0.41 0.00 3.31 0.00 0.00 57.90 60.80 1iyy n TYR 38 Cb 0.00 -0.54 -0.03 0.00 0.49 0.00 0.00 39.34 39.27 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 -2.47 3.29 0.23 2.98 0.04 -1.26 -4.60 135.00 133.21 1iyy s PRO 39 Ca -0.06 0.01 0.04 0.00 0.04 0.00 0.00 61.00 61.03 1iyy s PRO 39 Cb 0.05 -4.12 -0.05 0.00 0.04 0.00 0.00 34.50 30.41 1iyy s PRO 39 CO 0.53 -1.99 -0.01 -1.01 0.04 0.00 0.00 177.00 174.56 1iyy s HIS 40 N 5.60 1.54 0.12 0.56 0.09 -1.18 -4.84 115.29 117.17 1iyy s HIS 40 Ca 0.40 -0.92 -0.30 0.00 -0.00 0.00 0.00 55.06 54.24 1iyy s HIS 40 Cb -0.08 -0.89 -0.07 0.00 -0.00 0.00 0.00 32.58 31.54 1iyy s HIS 40 CO 0.20 -0.04 1.19 0.21 -0.00 0.00 0.00 174.74 176.30 1iyy s LYS 41 N -3.86 4.47 -0.16 1.40 2.36 -1.26 0.08 119.74 122.77 1iyy s LYS 41 Ca 0.28 1.80 -0.08 0.00 -2.55 0.00 0.00 55.97 55.42 1iyy s LYS 41 Cb 0.05 -3.30 -0.04 0.00 -1.05 0.00 0.00 37.83 33.49 1iyy s LYS 41 CO 0.08 -0.17 0.12 -0.47 1.55 0.00 0.00 175.35 176.46 1iyy s TYR 42 N 0.56 3.44 -1.07 4.03 5.04 -0.22 -4.63 117.35 124.50 1iyy s TYR 42 Ca 0.56 0.36 0.18 0.00 -2.44 0.00 0.00 57.07 55.72 1iyy s TYR 42 Cb -0.31 -2.04 -0.14 0.00 0.35 0.00 0.00 41.96 39.81 1iyy s TYR 42 CO 0.32 0.45 0.81 -1.71 -1.34 0.00 0.00 175.55 174.07 1iyy n ASN 43 N 2.87 1.09 -1.32 4.32 5.15 -1.26 -3.20 115.26 122.91 1iyy n ASN 43 Ca -0.18 -1.04 0.17 0.00 -0.60 0.00 0.00 54.58 52.93 1iyy n ASN 43 Cb 0.53 0.86 -0.05 0.00 -0.53 0.00 0.00 39.78 40.59 1iyy n ASN 43 CO 0.00 0.00 0.00 0.59 1.40 0.00 0.00 177.26 179.25 1iyy n ASN 44 N -1.07 -7.86 0.00 1.20 4.13 -1.26 -5.01 115.26 105.39 1iyy n ASN 44 Ca 0.04 0.73 0.00 0.00 1.68 0.00 0.00 54.58 57.04 1iyy n ASN 44 Cb 0.31 -4.12 0.00 0.00 -1.54 0.00 0.00 39.78 34.43 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 -4.05 -0.06 -0.31 3.10 4.01 -1.26 -4.96 117.16 113.62 1iyy n TYR 45 Ca -0.01 0.00 0.19 0.00 -0.16 0.00 0.00 57.90 57.92 1iyy n TYR 45 Cb 0.61 0.01 0.36 0.00 -0.31 0.00 0.00 39.34 40.01 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 -1.32 -0.07 0.00 -0.72 0.00 -1.26 -4.67 120.64 112.60 1iyy n GLU 46 Ca 0.00 1.35 0.00 0.00 0.00 0.00 0.00 57.16 58.51 1iyy n GLU 46 Cb 0.00 -2.23 0.00 0.00 0.00 0.00 0.00 31.44 29.21 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 -1.39 0.22 3.69 8.31 0.00 -1.26 -5.15 105.19 109.61 1iyy n GLY 47 Ca 0.26 0.00 -0.35 0.00 0.00 0.00 0.00 46.02 45.93 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 -0.13 3.18 -0.20 1.61 0.08 -1.26 -5.00 117.98 116.27 1iyy s PHE 48 Ca 0.00 0.20 0.16 0.00 0.12 0.00 0.00 56.93 57.41 1iyy s PHE 48 Cb 0.00 -1.80 -0.24 0.00 -0.57 0.00 0.00 43.02 40.41 1iyy s PHE 48 CO 0.00 0.47 0.04 -0.25 -0.10 0.00 0.00 175.22 175.39 1iyy n ASP 49 N 2.17 0.32 -0.56 1.36 9.92 -1.26 -4.94 116.55 123.56 1iyy n ASP 49 Ca -0.19 -0.01 0.01 0.00 -0.53 0.00 0.00 54.79 54.07 1iyy n ASP 49 Cb 0.54 0.87 -0.00 0.00 -0.64 0.00 0.00 41.12 41.88 1iyy n ASP 49 CO 0.00 0.00 0.00 0.49 0.13 0.00 0.00 177.20 177.82 1iyy n PHE 50 N -2.77 -1.62 -2.70 1.24 3.72 -1.26 -4.74 117.46 109.33 1iyy n PHE 50 Ca -0.33 0.05 -0.04 0.00 -0.05 0.00 0.00 57.45 57.08 1iyy n PHE 50 Cb 1.13 0.06 0.11 0.00 -0.94 0.00 0.00 39.48 39.83 1iyy n PHE 50 CO 0.00 0.00 0.00 -1.13 -0.05 0.00 0.00 176.76 175.58 1iyy n SER 51 N -3.50 -0.90 0.00 4.37 3.41 -1.26 -4.96 113.62 110.78 1iyy n SER 51 Ca 0.00 -2.33 0.00 0.00 -0.26 0.00 0.00 58.87 56.28 1iyy n SER 51 Cb 0.02 0.52 0.00 0.00 -0.26 0.00 0.00 64.21 64.48 1iyy n SER 51 CO 0.00 0.00 0.00 0.52 -0.16 0.00 0.00 175.04 175.40 1iyy n VAL 52 N -0.95 0.00 -1.21 -3.33 0.31 -1.26 -5.07 118.33 106.82 1iyy n VAL 52 Ca -0.07 0.00 0.00 0.00 -0.01 0.00 0.00 64.34 64.26 1iyy n VAL 52 Cb 0.85 -0.98 0.00 0.00 -0.91 0.00 0.00 33.84 32.81 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 -2.71 0.00 -0.08 4.52 7.64 -1.26 -5.04 113.62 116.69 1iyy n SER 53 Ca 0.00 0.00 -0.12 0.00 1.01 0.00 0.00 58.87 59.76 1iyy n SER 53 Cb 0.46 0.00 -0.07 0.00 -1.01 0.00 0.00 64.21 63.59 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 0.00 0.00 -0.74 6.43 0.02 -1.98 -3.42 113.55 113.85 1iyy h SER 54 Ca 0.00 -0.38 -0.41 0.00 -0.84 0.00 0.00 61.79 60.16 1iyy h SER 54 Cb 0.00 0.00 -0.06 0.00 0.14 0.00 0.00 62.40 62.48 1iyy h SER 54 CO 0.00 1.03 1.17 -2.16 -1.14 0.00 0.00 176.83 175.73 1iyy s PRO 55 N -2.17 2.93 0.30 3.45 0.04 -1.26 -4.87 135.00 133.42 1iyy s PRO 55 Ca -0.18 -0.92 -0.03 0.00 0.04 0.00 0.00 61.00 59.92 1iyy s PRO 55 Cb 0.02 -5.23 0.06 0.00 0.04 0.00 0.00 34.50 29.39 1iyy s PRO 55 CO 0.41 -3.17 0.41 0.66 0.04 0.00 0.00 177.00 175.35 1iyy n TYR 56 N 12.37 -3.55 -3.51 0.56 4.02 -1.19 -4.54 117.16 121.32 1iyy n TYR 56 Ca 0.41 -0.54 -0.03 0.00 -0.01 0.00 0.00 57.90 57.73 1iyy n TYR 56 Cb 0.47 -0.31 -0.05 0.00 -0.02 0.00 0.00 39.34 39.43 1iyy n TYR 56 CO 0.00 0.00 0.00 0.71 -1.01 0.00 0.00 176.86 176.56 1iyy s TYR 57 N -1.41 -1.18 0.27 -0.72 1.51 0.15 -1.05 117.35 114.92 1iyy s TYR 57 Ca 0.25 1.79 -0.29 0.00 -1.01 0.00 0.00 57.07 57.81 1iyy s TYR 57 Cb -0.01 0.51 -0.09 0.00 -0.11 0.00 0.00 41.96 42.26 1iyy s TYR 57 CO 0.17 -0.67 1.01 -1.83 -1.11 0.00 0.00 175.55 173.12 1iyy s GLU 58 N 2.76 4.71 -0.27 -0.62 -1.05 0.11 -2.53 118.70 121.81 1iyy s GLU 58 Ca 0.03 1.60 -0.23 0.00 -0.15 0.00 0.00 54.97 56.22 1iyy s GLU 58 Cb -0.13 -3.16 0.08 0.00 -0.44 0.00 0.00 34.13 30.48 1iyy s GLU 58 CO -0.17 0.34 0.74 -0.46 0.95 0.00 0.00 175.26 176.66 1iyy s TRP 59 N -1.24 -0.83 0.48 4.83 -0.11 -0.81 -3.12 118.94 118.14 1iyy s TRP 59 Ca 0.44 1.92 -0.22 0.00 1.22 0.00 0.00 56.10 59.46 1iyy s TRP 59 Cb -0.27 0.36 -0.07 0.00 -1.50 0.00 0.00 33.47 31.99 1iyy s TRP 59 CO 0.34 -0.40 1.17 -1.25 -4.62 0.00 0.00 176.95 172.20 1iyy s PRO 60 N 0.68 3.63 -0.13 5.86 0.04 -1.26 -1.70 135.00 142.11 1iyy s PRO 60 Ca -0.02 1.78 0.03 0.00 0.04 0.00 0.00 61.00 62.83 1iyy s PRO 60 Cb -0.05 -2.32 0.01 0.00 0.04 0.00 0.00 34.50 32.18 1iyy s PRO 60 CO -0.05 -0.66 -0.21 -1.50 0.04 0.00 0.00 177.00 174.62 1iyy s ILE 61 N -1.56 1.94 0.33 0.56 1.10 -1.26 -4.75 121.20 117.56 1iyy s ILE 61 Ca 0.66 -0.92 0.08 0.00 -0.51 0.00 0.00 60.65 59.96 1iyy s ILE 61 Cb -0.29 -1.72 -0.06 0.00 0.15 0.00 0.00 42.46 40.54 1iyy s ILE 61 CO 0.34 0.53 -0.05 -0.76 -2.11 0.00 0.00 174.94 172.89 1iyy s LEU 62 N 0.76 2.62 0.00 8.50 1.43 -1.26 -4.81 118.68 125.92 1iyy s LEU 62 Ca -0.09 -1.24 0.00 0.00 -1.03 0.00 0.00 54.13 51.77 1iyy s LEU 62 Cb -0.16 -0.80 0.00 0.00 0.03 0.00 0.00 46.19 45.26 1iyy s LEU 62 CO 0.00 -0.33 0.60 -0.24 0.23 0.00 0.00 176.35 176.61 1iyy n SER 63 N -0.74 0.79 -0.00 2.29 2.88 -1.26 -4.78 113.62 112.80 1iyy n SER 63 Ca -0.05 -1.34 -0.00 0.00 -1.33 0.00 0.00 58.87 56.15 1iyy n SER 63 Cb 0.64 0.00 -0.00 0.00 -0.75 0.00 0.00 64.21 64.10 1iyy n SER 63 CO 0.00 0.00 0.00 -1.28 -1.23 0.00 0.00 175.04 172.53 1iyy h SER 64 N 0.00 -0.00 0.00 -3.46 0.87 -2.02 -3.49 113.55 105.45 1iyy h SER 64 Ca 0.00 0.00 0.00 0.00 -1.23 0.00 0.00 61.79 60.56 1iyy h SER 64 Cb 0.64 0.00 0.00 0.00 -0.44 0.00 0.00 62.40 62.60 1iyy h SER 64 CO 0.00 0.01 0.00 0.61 -0.53 0.00 0.00 176.83 176.92 1iyy n GLY 65 N 1.84 -1.68 3.65 5.77 0.00 -1.26 -5.17 105.19 108.34 1iyy n GLY 65 Ca -0.00 0.53 -0.04 0.00 0.00 0.00 0.00 46.02 46.51 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 0.00 -0.17 0.41 1.61 -1.08 -1.26 -5.15 116.67 111.03 1iyy s ASP 66 Ca 0.00 0.32 -0.23 0.00 -0.52 0.00 0.00 52.55 52.12 1iyy s ASP 66 Cb 0.00 0.38 -0.10 0.00 -1.46 0.00 0.00 42.92 41.74 1iyy s ASP 66 CO 0.00 -0.06 1.00 -0.69 0.52 0.00 0.00 175.17 175.95 1iyy s VAL 67 N 0.16 4.00 1.01 1.11 1.01 -1.26 -4.86 120.40 121.58 1iyy s VAL 67 Ca 0.05 1.41 -0.12 0.00 0.00 0.00 0.00 61.98 63.33 1iyy s VAL 67 Cb -0.05 -3.67 0.20 0.00 0.00 0.00 0.00 36.38 32.86 1iyy s VAL 67 CO -0.13 -0.11 1.08 -0.47 0.00 0.00 0.00 175.10 175.47 1iyy s TYR 68 N -1.86 1.83 -0.35 5.22 6.14 -1.26 -4.99 117.35 122.08 1iyy s TYR 68 Ca 0.59 1.26 0.05 0.00 0.64 0.00 0.00 57.07 59.61 1iyy s TYR 68 Cb -0.17 -3.18 0.21 0.00 0.42 0.00 0.00 41.96 39.24 1iyy s TYR 68 CO 0.21 -3.07 1.19 0.43 0.64 0.00 0.00 175.55 174.95 1iyy n SER 69 N -4.36 -1.48 -0.51 4.32 7.64 -1.26 -4.58 113.62 113.38 1iyy n SER 69 Ca 0.06 -2.01 0.00 0.00 1.01 0.00 0.00 58.87 57.93 1iyy n SER 69 Cb 0.55 1.00 0.00 0.00 -1.01 0.00 0.00 64.21 64.75 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 -0.56 -1.84 1.52 0.23 0.00 -1.26 -4.25 105.19 99.02 1iyy n GLY 70 Ca -0.16 -0.82 -0.00 0.00 0.00 0.00 0.00 46.02 45.04 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 0.97 -0.77 1.35 -0.02 0.00 -1.26 -5.08 105.19 100.38 1iyy n GLY 71 Ca 0.00 -0.01 -0.00 0.00 0.00 0.00 0.00 46.02 46.01 1iyy n GLY 71 CO 0.00 0.00 0.00 -1.14 0.00 0.00 0.00 173.32 172.18 1iyy n SER 72 N -0.10 -3.81 -4.66 1.61 3.41 -1.26 -4.93 113.62 103.89 1iyy n SER 72 Ca -0.01 0.46 -0.43 0.00 -0.26 0.00 0.00 58.87 58.63 1iyy n SER 72 Cb 0.51 -2.04 -0.02 0.00 -0.26 0.00 0.00 64.21 62.40 1iyy n SER 72 CO 0.00 0.00 0.00 -2.16 -0.16 0.00 0.00 175.04 172.72 1iyy s PRO 73 N -1.64 4.24 0.00 4.33 0.04 -1.26 -4.93 135.00 135.78 1iyy s PRO 73 Ca -0.00 1.37 0.00 0.00 0.04 0.00 0.00 61.00 62.41 1iyy s PRO 73 Cb 0.00 -3.66 0.00 0.00 0.04 0.00 0.00 34.50 30.88 1iyy s PRO 73 CO 0.01 -0.66 0.00 0.41 0.04 0.00 0.00 177.00 176.79 1iyy n GLY 74 N 3.41 -1.23 7.00 0.56 0.00 -1.26 -5.04 105.19 108.63 1iyy n GLY 74 Ca 0.12 -1.00 0.00 0.00 0.00 0.00 0.00 46.02 45.15 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 0.00 0.00 -1.48 4.61 0.00 -1.15 -4.49 120.51 117.99 1iyy n ALA 75 Ca 0.00 0.00 -0.58 0.00 0.00 0.00 0.00 53.44 52.86 1iyy n ALA 75 Cb 0.00 0.00 -0.08 0.00 0.00 0.00 0.00 19.45 19.37 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 -3.61 0.08 -3.65 0.00 8.00 -1.26 -1.50 116.55 114.61 1iyy n ASP 76 Ca 0.00 1.13 -0.04 0.00 0.71 0.00 0.00 54.79 56.60 1iyy n ASP 76 Cb 0.00 -0.90 -0.06 0.00 -0.02 0.00 0.00 41.12 40.15 1iyy n ASP 76 CO 0.00 0.00 0.00 -0.13 -0.39 0.00 0.00 177.20 176.68 1iyy s ARG 77 N 0.22 0.56 0.05 -1.24 1.81 0.84 -4.34 118.95 116.85 1iyy s ARG 77 Ca 0.90 1.32 0.02 0.00 -1.72 0.00 0.00 55.73 56.25 1iyy s ARG 77 Cb -1.26 0.62 -0.04 0.00 -0.45 0.00 0.00 34.95 33.83 1iyy s ARG 77 CO 0.57 -0.20 0.08 0.08 -0.68 0.00 0.00 175.30 175.15 1iyy s VAL 78 N 2.56 4.57 0.45 3.52 1.01 -0.69 -1.02 120.40 130.80 1iyy s VAL 78 Ca -0.06 -0.66 0.04 0.00 0.00 0.00 0.00 61.98 61.29 1iyy s VAL 78 Cb -0.11 -3.17 -0.04 0.00 0.00 0.00 0.00 36.38 33.06 1iyy s VAL 78 CO -0.18 0.19 0.02 -0.69 0.00 0.00 0.00 175.10 174.45 1iyy s VAL 79 N -1.33 1.43 0.00 2.92 1.01 -1.22 -1.92 120.40 121.30 1iyy s VAL 79 Ca 0.27 -2.00 0.00 0.00 0.00 0.00 0.00 61.98 60.25 1iyy s VAL 79 Cb -0.12 -2.54 0.00 0.00 0.00 0.00 0.00 36.38 33.72 1iyy s VAL 79 CO 0.20 0.00 0.00 2.22 0.00 0.00 0.00 175.10 177.52 1iyy n PHE 80 N -1.08 -0.24 0.00 5.22 -1.74 -1.05 -1.66 117.46 116.92 1iyy n PHE 80 Ca -0.11 0.00 0.00 0.00 -0.56 0.00 0.00 57.45 56.78 1iyy n PHE 80 Cb 0.67 0.00 0.00 0.00 1.52 0.00 0.00 39.48 41.67 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 -0.61 5.98 4.13 -1.26 0.34 115.26 123.59 1iyy n ASN 81 Ca 0.00 0.00 -0.02 0.00 1.68 0.00 0.00 54.58 56.24 1iyy n ASN 81 Cb 0.00 0.00 -0.02 0.00 -1.54 0.00 0.00 39.78 38.22 1iyy n ASN 81 CO 0.00 0.00 0.00 -1.84 0.28 0.00 0.00 177.26 175.70 1iyy n GLU 82 N -0.94 0.00 -0.31 3.52 0.00 -1.26 -4.66 120.64 116.99 1iyy n GLU 82 Ca 0.00 -0.33 0.00 0.00 0.00 0.00 0.00 57.16 56.83 1iyy n GLU 82 Cb 0.00 0.20 0.00 0.00 0.00 0.00 0.00 31.44 31.64 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 0.00 -0.55 -1.84 3.02 -1.26 -4.97 115.26 109.66 1iyy n ASN 83 Ca -0.09 -1.35 -0.07 0.00 -0.03 0.00 0.00 54.58 53.04 1iyy n ASN 83 Cb 0.50 -0.07 -0.03 0.00 -0.61 0.00 0.00 39.78 39.57 1iyy n ASN 83 CO 0.00 0.00 0.00 -3.20 -2.62 0.00 0.00 177.26 171.44 1iyy n ASN 84 N 0.00 -5.49 -0.37 6.41 4.05 -1.26 -4.77 115.26 113.82 1iyy n ASN 84 Ca 0.00 0.18 0.34 0.00 0.45 0.00 0.00 54.58 55.55 1iyy n ASN 84 Cb 0.57 -3.63 0.69 0.00 1.23 0.00 0.00 39.78 38.65 1iyy n ASN 84 CO 0.00 0.00 0.00 1.56 -3.05 0.00 0.00 177.26 175.77 1iyy h GLN 85 N 0.07 0.10 -1.46 1.20 4.20 -1.95 -3.46 115.11 113.81 1iyy h GLN 85 Ca -0.15 -0.01 0.00 0.00 0.06 0.00 0.00 58.65 58.56 1iyy h GLN 85 Cb 1.01 -0.02 0.00 0.00 0.30 0.00 0.00 27.48 28.77 1iyy h GLN 85 CO 0.22 0.06 0.00 -0.11 -0.67 0.00 0.00 178.83 178.33 1iyy n LEU 86 N -4.31 -1.50 0.05 1.46 -0.00 -1.26 -4.99 117.00 106.44 1iyy n LEU 86 Ca 0.29 0.00 -0.21 0.00 -0.00 0.00 0.00 56.01 56.08 1iyy n LEU 86 Cb 1.26 -0.75 -0.14 0.00 -0.00 0.00 0.00 43.42 43.78 1iyy n LEU 86 CO 0.35 0.00 -0.20 0.00 -0.00 0.00 0.00 177.39 177.54 1iyy h ALA 87 N 0.00 0.01 0.00 1.96 0.00 -1.65 -3.45 119.26 116.14 1iyy h ALA 87 Ca 0.00 -0.89 0.00 0.00 0.00 0.00 0.00 54.91 54.02 1iyy h ALA 87 Cb 0.00 0.27 0.00 0.00 0.00 0.00 0.00 17.79 18.06 1iyy h ALA 87 CO 0.00 0.62 0.00 0.41 0.00 0.00 0.00 179.25 180.28 1iyy n GLY 88 N 1.71 -0.51 2.60 0.00 0.00 -1.26 -4.67 105.19 103.06 1iyy n GLY 88 Ca -0.19 -1.17 -0.29 0.00 0.00 0.00 0.00 46.02 44.36 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 -2.99 0.69 0.19 1.61 1.01 -1.26 -3.39 120.40 116.26 1iyy s VAL 89 Ca 0.00 -1.88 -0.05 0.00 0.00 0.00 0.00 61.98 60.05 1iyy s VAL 89 Cb 0.00 -1.51 -0.06 0.00 0.00 0.00 0.00 36.38 34.82 1iyy s VAL 89 CO 0.00 -0.88 0.44 0.27 0.00 0.00 0.00 175.10 174.92 1iyy s ILE 90 N 0.99 5.11 -0.05 2.22 -4.36 -0.19 -1.52 121.20 123.41 1iyy s ILE 90 Ca 0.16 0.05 0.04 0.00 -0.26 0.00 0.00 60.65 60.64 1iyy s ILE 90 Cb -0.22 -3.66 -0.00 0.00 1.25 0.00 0.00 42.46 39.83 1iyy s ILE 90 CO -0.07 -0.07 -0.17 0.28 0.24 0.00 0.00 174.94 175.15 1iyy s THR 91 N -1.79 1.44 -1.35 8.37 -1.32 -1.15 -0.11 115.64 119.74 1iyy s THR 91 Ca 0.42 -0.72 -0.15 0.00 -1.21 0.00 0.00 61.69 60.04 1iyy s THR 91 Cb -0.12 -1.25 0.09 0.00 -1.51 0.00 0.00 72.50 69.71 1iyy s THR 91 CO 0.26 0.42 1.91 1.57 -2.21 0.00 0.00 174.62 176.57 1iyy n HIS 92 N 3.22 4.01 -3.64 9.09 -0.00 -0.56 -2.58 115.22 124.75 1iyy n HIS 92 Ca -0.19 -2.95 -0.05 0.00 0.46 0.00 0.00 57.72 54.99 1iyy n HIS 92 Cb 0.53 -2.45 -0.07 0.00 -0.12 0.00 0.00 29.99 27.88 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 2.92 0.00 0.00 3.57 2.01 -0.90 -2.93 115.64 120.31 1iyy s THR 93 Ca 0.48 0.00 0.00 0.00 0.31 0.00 0.00 61.69 62.48 1iyy s THR 93 Cb 0.08 -1.00 0.00 0.00 0.01 0.00 0.00 72.50 71.59 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 2.84 1.07 3.07 4.40 0.00 -1.25 -4.88 105.19 110.44 1iyy n GLY 94 Ca -0.15 -0.33 -0.04 0.00 0.00 0.00 0.00 46.02 45.50 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 -1.82 -0.47 4.61 0.00 -1.01 -5.01 121.76 116.07 1iyy s ALA 95 Ca 0.00 -0.02 -0.33 0.00 0.00 0.00 0.00 51.96 51.61 1iyy s ALA 95 Cb 0.00 -2.51 0.05 0.00 0.00 0.00 0.00 23.12 20.66 1iyy s ALA 95 CO 0.00 -2.14 0.65 0.45 0.00 0.00 0.00 175.76 174.72 1iyy n SER 96 N 4.51 -5.90 0.00 0.00 2.88 -1.26 -2.29 113.62 111.56 1iyy n SER 96 Ca 0.10 -0.09 0.00 0.00 -1.33 0.00 0.00 58.87 57.55 1iyy n SER 96 Cb 0.53 -2.31 0.00 0.00 -0.75 0.00 0.00 64.21 61.68 1iyy n SER 96 CO 0.00 0.00 0.00 0.61 -1.23 0.00 0.00 175.04 174.42 1iyy n GLY 97 N -0.30 2.17 0.00 0.46 0.00 -1.26 -4.38 105.19 101.87 1iyy n GLY 97 Ca -0.06 -0.12 0.00 0.00 0.00 0.00 0.00 46.02 45.84 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 4.04 0.00 -1.71 1.61 6.94 -0.97 -4.43 115.26 120.74 1iyy n ASN 98 Ca 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 54.58 54.56 1iyy n ASN 98 Cb 0.00 0.00 0.00 0.00 -2.36 0.00 0.00 39.78 37.42 1iyy n ASN 98 CO 0.00 0.00 0.00 0.59 -1.03 0.00 0.00 177.26 176.82 1iyy n ASN 99 N -0.78 -9.13 -4.81 0.53 4.13 -1.22 -2.12 115.26 101.86 1iyy n ASN 99 Ca 0.00 1.32 -0.34 0.00 1.68 0.00 0.00 54.58 57.25 1iyy n ASN 99 Cb 0.00 -5.15 -0.06 0.00 -1.54 0.00 0.00 39.78 33.03 1iyy n ASN 99 CO 0.00 0.00 0.00 -0.36 0.28 0.00 0.00 177.26 177.18 1iyy s PHE 100 N -3.33 3.33 -0.22 3.10 0.08 -1.25 -2.62 117.98 117.07 1iyy s PHE 100 Ca 0.00 1.64 -0.05 0.00 0.12 0.00 0.00 56.93 58.64 1iyy s PHE 100 Cb 0.00 -2.90 0.11 0.00 -0.57 0.00 0.00 43.02 39.66 1iyy s PHE 100 CO 0.00 -0.17 0.40 0.14 -0.10 0.00 0.00 175.22 175.49 1iyy s VAL 101 N -2.03 -0.64 0.06 -0.44 -7.23 -1.07 -4.81 120.40 104.25 1iyy s VAL 101 Ca 0.60 0.05 -0.37 0.00 -1.81 0.00 0.00 61.98 60.45 1iyy s VAL 101 Cb -0.12 -0.74 -0.18 0.00 0.56 0.00 0.00 36.38 35.89 1iyy s VAL 101 CO 0.16 -0.02 1.13 -1.84 -0.31 0.00 0.00 175.10 174.22 1iyy n GLU 102 N 5.38 0.52 -2.20 4.82 0.28 -1.26 -2.92 120.64 125.26 1iyy n GLU 102 Ca -0.06 0.19 -0.42 0.00 -0.16 0.00 0.00 57.16 56.71 1iyy n GLU 102 Cb 0.50 -1.70 -0.03 0.00 1.43 0.00 0.00 31.44 31.65 1iyy n GLU 102 CO 0.00 0.00 0.00 0.00 -0.16 0.00 0.00 177.13 176.97