#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 3.93 -4.47 0.00 -0.08 -1.12 -4.86 116.55 109.95 1iyy n ASP 3 Ca 0.00 0.00 -0.43 0.00 -1.51 0.00 0.00 54.79 52.85 1iyy n ASP 3 Cb 0.00 0.63 -0.03 0.00 2.34 0.00 0.00 41.12 44.06 1iyy n ASP 3 CO 0.00 0.00 0.00 -0.31 0.12 0.00 0.00 177.20 177.01 1iyy s TYR 4 N -2.11 2.84 -0.00 -0.67 2.02 -1.02 -4.86 117.35 113.54 1iyy s TYR 4 Ca -0.02 -0.97 0.06 0.00 -0.37 0.00 0.00 57.07 55.76 1iyy s TYR 4 Cb 0.01 -4.37 -0.02 0.00 -0.40 0.00 0.00 41.96 37.19 1iyy s TYR 4 CO 0.18 -1.64 -0.17 0.99 -1.57 0.00 0.00 175.55 173.34 1iyy s THR 5 N 3.63 1.38 0.00 -0.71 2.01 -1.26 -2.45 115.64 118.24 1iyy s THR 5 Ca 0.31 -0.81 0.00 0.00 0.31 0.00 0.00 61.69 61.50 1iyy s THR 5 Cb -0.08 -1.16 0.00 0.00 0.01 0.00 0.00 72.50 71.27 1iyy s THR 5 CO -0.02 0.33 0.65 0.00 -0.69 0.00 0.00 174.62 174.89 1iyy n GLY 7 N 0.00 -0.00 2.22 0.00 0.00 -1.26 -4.92 105.19 101.23 1iyy n GLY 7 Ca 0.00 0.00 -0.16 0.00 0.00 0.00 0.00 46.02 45.86 1iyy n GLY 7 CO 0.00 0.00 0.00 -1.26 0.00 0.00 0.00 173.32 172.06 1iyy n SER 8 N 0.00 -4.17 0.07 1.61 2.88 -1.26 -4.79 113.62 107.95 1iyy n SER 8 Ca 0.00 0.38 -0.10 0.00 -1.33 0.00 0.00 58.87 57.82 1iyy n SER 8 Cb 0.00 -3.79 0.01 0.00 -0.75 0.00 0.00 64.21 59.68 1iyy n SER 8 CO 0.00 0.00 0.00 0.78 -1.23 0.00 0.00 175.04 174.59 1iyy h ASN 9 N 0.00 0.42 -5.35 -3.46 2.35 -1.91 -3.48 115.58 104.14 1iyy h ASN 9 Ca -0.32 -0.30 -0.29 0.00 -0.55 0.00 0.00 56.30 54.84 1iyy h ASN 9 Cb 1.04 -0.12 0.16 0.00 0.05 0.00 0.00 38.32 39.45 1iyy h ASN 9 CO 0.47 1.06 -0.73 0.00 -1.65 0.00 0.00 177.43 176.58 1iyy s TYR 11 N -3.34 3.65 0.05 0.00 1.51 -1.02 -4.66 117.35 113.54 1iyy s TYR 11 Ca 0.09 1.66 -0.20 0.00 -1.01 0.00 0.00 57.07 57.60 1iyy s TYR 11 Cb -0.01 -3.09 -0.06 0.00 -0.11 0.00 0.00 41.96 38.69 1iyy s TYR 11 CO 0.68 -0.00 0.60 -1.12 -1.11 0.00 0.00 175.55 174.60 1iyy s SER 12 N 0.99 7.06 0.62 2.29 0.01 -1.26 -2.44 113.70 120.97 1iyy s SER 12 Ca 0.51 1.26 0.29 0.00 1.31 0.00 0.00 55.95 59.32 1iyy s SER 12 Cb -0.21 -2.38 1.58 0.00 0.21 0.00 0.00 66.02 65.23 1iyy s SER 12 CO 0.27 0.20 1.94 0.77 0.41 0.00 0.00 173.24 176.83 1iyy h SER 13 N 4.96 0.00 0.23 2.44 4.64 -1.93 0.38 113.55 124.27 1iyy h SER 13 Ca -0.48 0.00 -0.27 0.00 -0.47 0.00 0.00 61.79 60.57 1iyy h SER 13 Cb 1.21 0.00 0.02 0.00 -0.31 0.00 0.00 62.40 63.32 1iyy h SER 13 CO 0.66 0.00 -1.14 -1.28 -0.87 0.00 0.00 176.83 174.20 1iyy h SER 14 N 0.00 0.73 0.60 4.97 0.87 -1.97 -2.50 113.55 116.26 1iyy h SER 14 Ca 0.10 -0.65 -0.10 0.00 -1.23 0.00 0.00 61.79 59.91 1iyy h SER 14 Cb 0.84 -0.23 -0.01 0.00 -0.44 0.00 0.00 62.40 62.56 1iyy h SER 14 CO -0.00 1.47 -0.48 -0.78 -0.53 0.00 0.00 176.83 176.50 1iyy h ASP 15 N 0.26 0.00 0.41 6.23 3.58 -0.72 -2.35 116.42 123.83 1iyy h ASP 15 Ca -0.15 0.00 -0.12 0.00 0.42 0.00 0.00 57.03 57.19 1iyy h ASP 15 Cb 1.81 0.00 -0.01 0.00 1.72 0.00 0.00 39.33 42.84 1iyy h ASP 15 CO 0.21 0.48 -0.51 0.58 -2.88 0.00 0.00 179.24 177.13 1iyy h VAL 16 N 0.00 1.36 -0.44 2.25 2.07 -0.96 -2.99 116.25 117.53 1iyy h VAL 16 Ca -0.00 -1.75 0.00 0.00 0.82 0.00 0.00 66.70 65.77 1iyy h VAL 16 Cb 0.91 1.89 -0.02 0.00 -1.52 0.00 0.00 31.29 32.55 1iyy h VAL 16 CO 0.06 0.51 0.29 -1.28 0.02 0.00 0.00 177.57 177.17 1iyy h SER 17 N 0.09 0.51 -0.17 0.57 0.87 -0.95 0.71 113.55 115.17 1iyy h SER 17 Ca 0.00 -0.02 0.02 0.00 -1.23 0.00 0.00 61.79 60.56 1iyy h SER 17 Cb 0.93 -0.13 -0.02 0.00 -0.44 0.00 0.00 62.40 62.74 1iyy h SER 17 CO 0.07 0.37 0.06 0.71 -0.53 0.00 0.00 176.83 177.51 1iyy h THR 18 N 0.60 0.96 0.00 2.23 1.35 -1.50 0.15 112.91 116.69 1iyy h THR 18 Ca 0.16 -0.05 0.00 0.00 -0.55 0.00 0.00 66.41 65.97 1iyy h THR 18 Cb -0.06 0.81 0.00 0.00 -1.73 0.00 0.00 68.15 67.16 1iyy h THR 18 CO -0.03 0.03 0.00 0.00 -0.25 0.00 0.00 175.52 175.26 1iyy n ALA 19 N -2.22 1.81 0.05 6.62 0.00 -0.97 -2.22 120.51 123.60 1iyy n ALA 19 Ca -0.03 -0.00 -0.04 0.00 0.00 0.00 0.00 53.44 53.36 1iyy n ALA 19 Cb 0.07 -1.35 -0.09 0.00 0.00 0.00 0.00 19.45 18.08 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 0.31 -3.22 115.11 112.19 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 0.38 0.00 0.00 0.00 0.00 0.00 0.00 27.48 27.86 1iyy h GLN 20 CO 0.00 0.67 -0.16 0.00 0.00 0.00 0.00 178.83 179.34 1iyy n ALA 21 N -2.38 2.46 -0.03 3.38 0.00 -0.04 -2.60 120.51 121.31 1iyy n ALA 21 Ca -0.05 -0.09 -0.11 0.00 0.00 0.00 0.00 53.44 53.20 1iyy n ALA 21 Cb 0.91 -1.39 -0.09 0.00 0.00 0.00 0.00 19.45 18.88 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 2.54 -0.06 -0.03 0.00 0.00 -1.54 -0.81 119.26 119.36 1iyy h ALA 22 Ca 0.00 -0.31 -0.07 0.00 0.00 0.00 0.00 54.91 54.53 1iyy h ALA 22 Cb 0.73 0.02 -0.01 0.00 0.00 0.00 0.00 17.79 18.53 1iyy h ALA 22 CO 0.00 -0.11 -0.29 0.78 0.00 0.00 0.00 179.25 179.63 1iyy h GLY 23 N -0.91 0.07 0.00 0.00 0.00 -1.66 -2.18 103.07 98.39 1iyy h GLY 23 Ca -0.01 -0.05 0.00 0.00 0.00 0.00 0.00 47.33 47.28 1iyy h GLY 23 CO 0.01 0.04 0.00 2.98 0.00 0.00 0.00 176.54 179.58 1iyy n TYR 24 N -4.17 0.00 -0.38 5.60 9.36 -1.07 -2.22 117.16 124.28 1iyy n TYR 24 Ca -0.02 0.00 -0.08 0.00 3.32 0.00 0.00 57.90 61.12 1iyy n TYR 24 Cb 0.35 -0.47 -0.05 0.00 -0.63 0.00 0.00 39.34 38.54 1iyy n TYR 24 CO 0.00 0.00 0.00 0.37 0.22 0.00 0.00 176.86 177.45 1iyy h GLN 25 N 0.00 -0.04 -0.79 2.98 4.15 -1.20 0.81 115.11 121.03 1iyy h GLN 25 Ca 0.00 0.00 0.19 0.00 0.77 0.00 0.00 58.65 59.61 1iyy h GLN 25 Cb 0.00 0.01 -0.13 0.00 0.21 0.00 0.00 27.48 27.57 1iyy h GLN 25 CO 0.00 -0.02 0.10 1.25 -1.93 0.00 0.00 178.83 178.22 1iyy h LEU 26 N -0.04 -0.19 -0.18 -2.39 7.12 -1.52 0.41 115.31 118.52 1iyy h LEU 26 Ca 0.22 0.19 0.01 0.00 0.13 0.00 0.00 57.88 58.43 1iyy h LEU 26 Cb 0.49 0.30 -0.02 0.00 -0.53 0.00 0.00 40.66 40.90 1iyy h LEU 26 CO -0.92 -0.15 0.07 -0.74 -0.13 0.00 0.00 178.44 176.57 1iyy h HIS 27 N 0.16 0.14 -0.24 1.25 2.76 0.11 -1.58 115.15 117.74 1iyy h HIS 27 Ca 0.45 0.01 0.00 0.00 -2.20 0.00 0.00 60.37 58.63 1iyy h HIS 27 Cb 0.84 -0.03 0.00 0.00 1.55 0.00 0.00 27.41 29.76 1iyy h HIS 27 CO -0.35 0.07 0.00 -0.85 -1.30 0.00 0.00 177.93 175.50 1iyy n GLU 28 N -5.03 1.73 -0.00 5.26 -0.00 -0.03 -3.44 120.64 119.13 1iyy n GLU 28 Ca -0.03 -0.93 0.08 0.00 -0.00 0.00 0.00 57.16 56.27 1iyy n GLU 28 Cb 0.06 -1.31 -0.10 0.00 -0.00 0.00 0.00 31.44 30.09 1iyy n GLU 28 CO 0.00 0.00 0.00 -3.47 0.00 0.00 0.00 177.13 173.66 1iyy n ASP 29 N 0.23 0.84 0.00 -1.84 -0.08 0.12 -4.96 116.55 110.87 1iyy n ASP 29 Ca 0.09 -0.73 0.00 0.00 -1.51 0.00 0.00 54.79 52.64 1iyy n ASP 29 Cb 0.28 1.14 0.00 0.00 2.34 0.00 0.00 41.12 44.89 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 1.42 1.97 2.71 0.27 0.00 -1.13 -5.00 105.19 105.43 1iyy n GLY 30 Ca 0.02 0.00 -0.18 0.00 0.00 0.00 0.00 46.02 45.86 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 -2.00 -0.27 -4.16 1.61 -0.58 -1.23 -5.09 120.64 108.92 1iyy n GLU 31 Ca 0.00 -1.73 -0.16 0.00 -0.42 0.00 0.00 57.16 54.85 1iyy n GLU 31 Cb 0.00 -0.65 -0.06 0.00 -0.57 0.00 0.00 31.44 30.17 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 -2.44 0.00 0.00 2.62 2.01 -1.26 -4.73 115.64 111.84 1iyy s THR 32 Ca 0.49 -1.74 0.00 0.00 0.31 0.00 0.00 61.69 60.74 1iyy s THR 32 Cb -0.02 -2.59 0.00 0.00 0.01 0.00 0.00 72.50 69.90 1iyy s THR 32 CO 0.33 0.00 0.00 1.33 -0.69 0.00 0.00 174.62 175.59 1iyy n VAL 33 N -0.58 0.00 -0.30 3.82 0.24 -1.26 -4.86 118.33 115.40 1iyy n VAL 33 Ca 0.03 0.00 0.09 0.00 -2.04 0.00 0.00 64.34 62.42 1iyy n VAL 33 Cb 0.62 0.00 0.20 0.00 -1.47 0.00 0.00 33.84 33.19 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 0.97 0.00 7.63 0.00 -1.82 -3.44 103.07 106.41 1iyy h GLY 34 Ca 0.00 0.15 0.00 0.00 0.00 0.00 0.00 47.33 47.48 1iyy h GLY 34 CO 0.00 -0.38 0.00 1.44 0.00 0.00 0.00 176.54 177.60 1iyy n SER 35 N -5.43 0.00 0.04 0.19 7.64 -1.26 -4.95 113.62 109.85 1iyy n SER 35 Ca 0.17 0.00 0.12 0.00 1.01 0.00 0.00 58.87 60.17 1iyy n SER 35 Cb 0.58 0.00 0.47 0.00 -1.01 0.00 0.00 64.21 64.25 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 0.00 0.29 -1.32 6.43 5.03 -1.26 -5.00 115.26 119.44 1iyy n ASN 36 Ca 0.00 0.54 0.00 0.00 0.87 0.00 0.00 54.58 55.99 1iyy n ASN 36 Cb 0.00 -0.62 0.00 0.00 -1.02 0.00 0.00 39.78 38.14 1iyy n ASN 36 CO 0.00 0.00 0.00 -1.54 -1.83 0.00 0.00 177.26 173.89 1iyy n SER 37 N -1.79 -5.95 0.01 6.41 3.41 -1.26 -4.94 113.62 109.50 1iyy n SER 37 Ca 0.05 0.77 0.11 0.00 -0.26 0.00 0.00 58.87 59.54 1iyy n SER 37 Cb 0.30 -3.12 -0.13 0.00 -0.26 0.00 0.00 64.21 60.99 1iyy n SER 37 CO 0.00 0.00 0.00 0.00 -0.16 0.00 0.00 175.04 174.88 1iyy n TYR 38 N 0.89 0.15 -2.55 7.33 4.19 -1.26 -4.87 117.16 121.04 1iyy n TYR 38 Ca 0.00 0.04 -0.41 0.00 3.31 0.00 0.00 57.90 60.84 1iyy n TYR 38 Cb 0.00 -0.54 -0.03 0.00 0.49 0.00 0.00 39.34 39.26 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 -3.46 3.29 -0.03 2.98 0.04 -1.25 -4.37 135.00 132.21 1iyy s PRO 39 Ca -0.06 -0.06 0.04 0.00 0.04 0.00 0.00 61.00 60.96 1iyy s PRO 39 Cb 0.13 -4.13 -0.00 0.00 0.04 0.00 0.00 34.50 30.54 1iyy s PRO 39 CO 0.89 -2.01 -0.14 -1.01 0.04 0.00 0.00 177.00 174.77 1iyy s HIS 40 N 5.54 1.34 0.40 0.56 0.09 -1.18 -4.89 115.29 117.16 1iyy s HIS 40 Ca 0.38 -0.32 -0.24 0.00 -0.00 0.00 0.00 55.06 54.88 1iyy s HIS 40 Cb -0.08 -0.90 -0.11 0.00 -0.00 0.00 0.00 32.58 31.49 1iyy s HIS 40 CO 0.19 -0.09 0.93 0.36 -0.00 0.00 0.00 174.74 176.13 1iyy n LYS 41 N 3.00 1.20 -3.84 1.40 2.85 -1.26 -0.87 118.16 120.65 1iyy n LYS 41 Ca -0.16 0.43 -0.35 0.00 -1.05 0.00 0.00 58.31 57.17 1iyy n LYS 41 Cb 0.54 -1.91 -0.13 0.00 -0.65 0.00 0.00 35.03 32.88 1iyy n LYS 41 CO 0.00 0.00 0.00 -0.47 -0.05 0.00 0.00 177.40 176.88 1iyy s TYR 42 N -1.27 3.55 -0.83 5.58 5.04 -0.99 -4.74 117.35 123.69 1iyy s TYR 42 Ca 0.63 -2.39 0.00 0.00 -2.44 0.00 0.00 57.07 52.86 1iyy s TYR 42 Cb -0.59 -2.96 0.00 0.00 0.35 0.00 0.00 41.96 38.76 1iyy s TYR 42 CO 0.57 -0.94 0.43 0.27 -1.34 0.00 0.00 175.55 174.55 1iyy n ASN 43 N 4.55 0.98 -1.60 4.32 2.04 -1.26 -3.87 115.26 120.42 1iyy n ASN 43 Ca -0.03 -1.48 0.00 0.00 -0.44 0.00 0.00 54.58 52.63 1iyy n ASN 43 Cb 0.42 -0.37 0.00 0.00 -2.53 0.00 0.00 39.78 37.30 1iyy n ASN 43 CO 0.00 0.00 0.00 0.59 -0.44 0.00 0.00 177.26 177.41 1iyy n ASN 44 N 0.21 -8.64 0.06 0.53 3.02 -1.26 -5.04 115.26 104.14 1iyy n ASN 44 Ca 0.00 1.82 0.00 0.00 -0.03 0.00 0.00 54.58 56.37 1iyy n ASN 44 Cb 0.22 -5.15 0.00 0.00 -0.61 0.00 0.00 39.78 34.23 1iyy n ASN 44 CO 0.00 0.00 0.00 -1.22 -2.62 0.00 0.00 177.26 173.42 1iyy n TYR 45 N -2.39 -2.64 -0.35 3.10 4.01 -1.26 -4.98 117.16 112.66 1iyy n TYR 45 Ca 0.00 0.38 -0.04 0.00 -0.16 0.00 0.00 57.90 58.08 1iyy n TYR 45 Cb 0.42 1.25 -0.00 0.00 -0.31 0.00 0.00 39.34 40.70 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 -2.93 -0.26 0.00 -0.72 0.00 -1.26 -4.77 120.64 110.70 1iyy n GLU 46 Ca 0.00 1.33 0.00 0.00 0.00 0.00 0.00 57.16 58.49 1iyy n GLU 46 Cb 0.00 -1.97 0.00 0.00 0.00 0.00 0.00 31.44 29.47 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 -1.35 0.22 0.04 8.31 0.00 -1.26 -5.15 105.19 106.00 1iyy n GLY 47 Ca 0.07 -0.06 -0.00 0.00 0.00 0.00 0.00 46.02 46.02 1iyy n GLY 47 CO 0.00 0.00 0.00 0.69 0.00 0.00 0.00 173.32 174.01 1iyy n PHE 48 N 0.00 -3.42 -2.72 1.61 3.72 -1.26 -5.06 117.46 110.32 1iyy n PHE 48 Ca 0.00 -0.02 -0.04 0.00 -0.05 0.00 0.00 57.45 57.34 1iyy n PHE 48 Cb 0.00 -0.01 0.08 0.00 -0.94 0.00 0.00 39.48 38.62 1iyy n PHE 48 CO 0.00 0.00 0.00 -3.47 -0.05 0.00 0.00 176.76 173.24 1iyy n ASP 49 N -3.00 -0.17 -4.39 4.37 -0.08 -1.26 -5.08 116.55 106.94 1iyy n ASP 49 Ca 0.00 -2.35 -0.23 0.00 -1.51 0.00 0.00 54.79 50.70 1iyy n ASP 49 Cb 0.01 0.21 0.13 0.00 2.34 0.00 0.00 41.12 43.80 1iyy n ASP 49 CO 0.00 0.00 0.00 2.22 0.12 0.00 0.00 177.20 179.54 1iyy n PHE 50 N -0.73 -3.11 -2.82 -0.67 1.16 -1.26 -5.06 117.46 104.97 1iyy n PHE 50 Ca -0.02 -1.63 -0.11 0.00 -1.87 0.00 0.00 57.45 53.82 1iyy n PHE 50 Cb 0.84 -0.76 0.06 0.00 -1.61 0.00 0.00 39.48 38.01 1iyy n PHE 50 CO 0.00 0.00 0.00 0.43 -1.87 0.00 0.00 176.76 175.32 1iyy n SER 51 N -3.05 -1.11 -0.02 5.98 7.64 -1.26 -4.94 113.62 116.86 1iyy n SER 51 Ca 0.16 -3.16 -0.03 0.00 1.01 0.00 0.00 58.87 56.85 1iyy n SER 51 Cb 0.58 0.88 -0.13 0.00 -1.01 0.00 0.00 64.21 64.53 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 0.08 1.16 0.00 0.44 0.31 -1.26 -5.05 118.33 114.01 1iyy n VAL 52 Ca 0.09 -0.74 0.00 0.00 -0.01 0.00 0.00 64.34 63.68 1iyy n VAL 52 Cb 0.74 -0.60 0.00 0.00 -0.91 0.00 0.00 33.84 33.07 1iyy n VAL 52 CO 0.00 0.00 0.00 -0.24 -1.32 0.00 0.00 176.83 175.27 1iyy n SER 53 N -2.78 0.00 0.07 4.52 2.88 -1.26 -4.91 113.62 112.14 1iyy n SER 53 Ca -0.17 0.00 -0.05 0.00 -1.33 0.00 0.00 58.87 57.32 1iyy n SER 53 Cb 0.94 0.00 -0.02 0.00 -0.75 0.00 0.00 64.21 64.37 1iyy n SER 53 CO 0.00 0.00 0.00 0.28 -1.23 0.00 0.00 175.04 174.09 1iyy h SER 54 N 0.00 -0.24 -0.63 -3.46 0.02 -1.97 -3.40 113.55 103.88 1iyy h SER 54 Ca 0.00 -0.01 -0.37 0.00 -0.84 0.00 0.00 61.79 60.57 1iyy h SER 54 Cb 0.00 0.06 -0.05 0.00 0.14 0.00 0.00 62.40 62.55 1iyy h SER 54 CO 0.00 0.24 1.08 -2.16 -1.14 0.00 0.00 176.83 174.85 1iyy s PRO 55 N -2.50 2.72 0.10 3.45 0.04 -1.26 -4.83 135.00 132.72 1iyy s PRO 55 Ca -0.05 -0.92 -0.02 0.00 0.04 0.00 0.00 61.00 60.05 1iyy s PRO 55 Cb 0.00 -5.21 0.02 0.00 0.04 0.00 0.00 34.50 29.36 1iyy s PRO 55 CO 0.14 -3.50 0.14 0.66 0.04 0.00 0.00 177.00 174.48 1iyy n TYR 56 N 13.35 -3.97 -3.52 0.56 4.01 -1.25 -4.55 117.16 121.80 1iyy n TYR 56 Ca 0.43 -0.12 -0.17 0.00 -0.16 0.00 0.00 57.90 57.88 1iyy n TYR 56 Cb 0.47 -0.11 -0.06 0.00 -0.31 0.00 0.00 39.34 39.33 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 -1.30 -0.62 -0.01 -0.72 2.02 -0.61 -2.34 117.35 113.76 1iyy s TYR 57 Ca 0.08 1.00 0.08 0.00 -0.37 0.00 0.00 57.07 57.86 1iyy s TYR 57 Cb -0.00 0.43 -0.02 0.00 -0.40 0.00 0.00 41.96 41.97 1iyy s TYR 57 CO 0.06 -0.61 -0.25 -1.83 -1.57 0.00 0.00 175.55 171.35 1iyy s GLU 58 N -1.44 2.00 -0.10 -0.62 -1.05 -0.05 -2.51 118.70 114.93 1iyy s GLU 58 Ca -0.09 -0.91 -0.23 0.00 -0.15 0.00 0.00 54.97 53.59 1iyy s GLU 58 Cb -0.00 -1.95 0.05 0.00 -0.44 0.00 0.00 34.13 31.79 1iyy s GLU 58 CO 0.07 0.53 0.55 -0.46 0.95 0.00 0.00 175.26 176.90 1iyy s TRP 59 N -0.61 -0.53 0.13 4.83 -0.11 -1.25 -3.09 118.94 118.32 1iyy s TRP 59 Ca 0.10 1.07 -0.31 0.00 1.22 0.00 0.00 56.10 58.18 1iyy s TRP 59 Cb -0.10 0.26 -0.08 0.00 -1.50 0.00 0.00 33.47 32.05 1iyy s TRP 59 CO -0.01 -0.44 1.41 -1.25 -4.62 0.00 0.00 176.95 172.04 1iyy s PRO 60 N -0.68 4.31 -0.15 5.86 0.04 -1.26 -2.54 135.00 140.57 1iyy s PRO 60 Ca -0.08 2.12 -0.11 0.00 0.04 0.00 0.00 61.00 62.97 1iyy s PRO 60 Cb -0.03 -3.22 -0.05 0.00 0.04 0.00 0.00 34.50 31.24 1iyy s PRO 60 CO 0.05 -0.44 0.22 -1.50 0.04 0.00 0.00 177.00 175.37 1iyy s ILE 61 N 0.98 5.35 0.30 0.56 1.10 -1.09 -4.79 121.20 123.61 1iyy s ILE 61 Ca 0.64 0.40 0.07 0.00 -0.51 0.00 0.00 60.65 61.26 1iyy s ILE 61 Cb -0.38 -3.55 -0.06 0.00 0.15 0.00 0.00 42.46 38.62 1iyy s ILE 61 CO 0.32 0.46 -0.07 -0.76 -2.11 0.00 0.00 174.94 172.78 1iyy s LEU 62 N 0.06 2.56 -0.27 8.50 1.43 -1.26 -4.69 118.68 125.01 1iyy s LEU 62 Ca 0.14 -1.20 0.08 0.00 -1.03 0.00 0.00 54.13 52.12 1iyy s LEU 62 Cb -0.12 -0.75 0.45 0.00 0.03 0.00 0.00 46.19 45.79 1iyy s LEU 62 CO 0.03 -0.30 1.20 -0.24 0.23 0.00 0.00 176.35 177.26 1iyy n SER 63 N -0.66 4.06 -2.04 2.29 2.88 -1.26 -4.81 113.62 114.08 1iyy n SER 63 Ca -0.05 -3.77 -0.07 0.00 -1.33 0.00 0.00 58.87 53.65 1iyy n SER 63 Cb 0.64 -0.39 -0.02 0.00 -0.75 0.00 0.00 64.21 63.68 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 -0.81 0.66 -2.79 -3.46 2.88 -1.26 -5.04 113.62 103.80 1iyy n SER 64 Ca 0.37 -1.66 -0.35 0.00 -1.33 0.00 0.00 58.87 55.90 1iyy n SER 64 Cb 0.90 0.37 0.00 0.00 -0.75 0.00 0.00 64.21 64.73 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 0.92 5.09 3.25 0.46 0.00 -1.26 -4.91 105.19 108.74 1iyy n GLY 65 Ca -0.01 -2.25 -0.13 0.00 0.00 0.00 0.00 46.02 43.63 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 -0.52 -0.26 0.25 1.61 -1.08 -1.26 -5.16 116.67 110.26 1iyy s ASP 66 Ca 0.54 0.28 -0.07 0.00 -0.52 0.00 0.00 52.55 52.78 1iyy s ASP 66 Cb 0.41 0.43 -0.06 0.00 -1.46 0.00 0.00 42.92 42.24 1iyy s ASP 66 CO -0.33 -0.37 0.53 -0.69 0.52 0.00 0.00 175.17 174.83 1iyy s VAL 67 N -0.92 5.01 0.24 1.11 1.01 -1.26 -4.91 120.40 120.68 1iyy s VAL 67 Ca -0.10 0.21 -0.31 0.00 0.00 0.00 0.00 61.98 61.78 1iyy s VAL 67 Cb -0.04 -3.67 -0.12 0.00 0.00 0.00 0.00 36.38 32.54 1iyy s VAL 67 CO 0.03 -0.18 1.67 0.00 0.00 0.00 0.00 175.10 176.63 1iyy n TYR 68 N -0.50 2.80 -2.00 5.22 4.19 -1.26 -4.82 117.16 120.79 1iyy n TYR 68 Ca -0.01 0.13 -0.00 0.00 3.31 0.00 0.00 57.90 61.33 1iyy n TYR 68 Cb 0.53 -2.64 -0.00 0.00 0.49 0.00 0.00 39.34 37.71 1iyy n TYR 68 CO 0.00 0.00 0.00 0.45 0.91 0.00 0.00 176.86 178.22 1iyy n SER 69 N 3.20 -0.02 0.00 2.98 2.88 -1.26 -4.62 113.62 116.78 1iyy n SER 69 Ca 0.13 -1.23 0.00 0.00 -1.33 0.00 0.00 58.87 56.44 1iyy n SER 69 Cb 0.36 -0.03 0.00 0.00 -0.75 0.00 0.00 64.21 63.78 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 0.00 1.45 0.00 0.46 0.00 -1.26 -3.89 105.19 101.96 1iyy n GLY 70 Ca -0.01 -0.65 0.00 0.00 0.00 0.00 0.00 46.02 45.36 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 0.27 3.10 -0.02 0.00 -1.26 -5.09 105.19 102.19 1iyy n GLY 71 Ca 0.00 -0.15 0.01 0.00 0.00 0.00 0.00 46.02 45.88 1iyy n GLY 71 CO 0.00 0.00 0.00 -1.35 0.00 0.00 0.00 173.32 171.97 1iyy s SER 72 N -0.99 -1.14 -0.31 1.61 1.04 -1.26 -5.12 113.70 107.53 1iyy s SER 72 Ca 0.00 0.20 -0.29 0.00 0.48 0.00 0.00 55.95 56.34 1iyy s SER 72 Cb 0.00 1.85 0.00 0.00 0.10 0.00 0.00 66.02 67.97 1iyy s SER 72 CO 0.00 -0.30 1.35 -2.16 0.98 0.00 0.00 173.24 173.10 1iyy s PRO 73 N 2.77 3.85 0.00 4.02 0.04 -1.26 -4.62 135.00 139.79 1iyy s PRO 73 Ca 0.12 1.23 0.00 0.00 0.04 0.00 0.00 61.00 62.39 1iyy s PRO 73 Cb -0.12 -3.92 0.00 0.00 0.04 0.00 0.00 34.50 30.51 1iyy s PRO 73 CO -0.25 -1.21 0.00 0.41 0.04 0.00 0.00 177.00 175.98 1iyy n GLY 74 N 4.48 0.54 4.49 0.56 0.00 -1.26 -5.04 105.19 108.95 1iyy n GLY 74 Ca 0.15 -1.33 0.04 0.00 0.00 0.00 0.00 46.02 44.89 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 0.53 -1.21 -1.21 4.61 0.00 -1.03 -4.63 120.51 117.57 1iyy n ALA 75 Ca 0.00 0.10 -0.40 0.00 0.00 0.00 0.00 53.44 53.14 1iyy n ALA 75 Cb 0.00 -0.38 -0.02 0.00 0.00 0.00 0.00 19.45 19.05 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 -3.83 -1.80 -3.69 0.00 8.00 -1.26 -1.62 116.55 112.35 1iyy n ASP 76 Ca 0.00 0.88 -0.11 0.00 0.71 0.00 0.00 54.79 56.27 1iyy n ASP 76 Cb 0.15 -0.82 -0.10 0.00 -0.02 0.00 0.00 41.12 40.33 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 -0.89 0.52 -0.10 -1.24 3.52 -0.75 -2.69 118.95 117.31 1iyy s ARG 77 Ca 0.55 0.84 0.04 0.00 -0.13 0.00 0.00 55.73 57.02 1iyy s ARG 77 Cb -0.71 0.12 -0.00 0.00 -1.56 0.00 0.00 34.95 32.80 1iyy s ARG 77 CO 0.53 -0.12 -0.23 0.54 -0.81 0.00 0.00 175.30 175.21 1iyy s VAL 78 N 1.03 2.19 0.50 7.11 0.11 -1.05 -0.01 120.40 130.27 1iyy s VAL 78 Ca -0.06 -0.97 -0.03 0.00 -2.93 0.00 0.00 61.98 57.98 1iyy s VAL 78 Cb -0.06 -1.84 -0.01 0.00 -1.53 0.00 0.00 36.38 32.94 1iyy s VAL 78 CO -0.09 0.56 0.77 -0.69 -3.33 0.00 0.00 175.10 172.31 1iyy s VAL 79 N 0.33 4.16 0.00 2.04 1.01 -0.41 -3.79 120.40 123.74 1iyy s VAL 79 Ca -0.18 -0.16 0.00 0.00 0.00 0.00 0.00 61.98 61.64 1iyy s VAL 79 Cb -0.18 -3.58 0.00 0.00 0.00 0.00 0.00 36.38 32.62 1iyy s VAL 79 CO 0.09 -0.51 0.00 2.22 0.00 0.00 0.00 175.10 176.89 1iyy n PHE 80 N -2.28 -0.84 0.00 5.22 -1.74 -1.04 -1.70 117.46 115.08 1iyy n PHE 80 Ca 0.02 0.00 0.00 0.00 -0.56 0.00 0.00 57.45 56.91 1iyy n PHE 80 Cb 0.57 0.00 0.00 0.00 1.52 0.00 0.00 39.48 41.57 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 -0.87 1.87 0.00 5.98 0.23 -1.26 -1.57 115.26 119.64 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 -1.84 -0.93 0.00 0.00 177.26 174.49 1iyy n GLU 82 N -2.66 0.00 -0.56 -3.83 0.28 -1.26 -4.77 120.64 107.84 1iyy n GLU 82 Ca 0.00 0.00 0.04 0.00 -0.16 0.00 0.00 57.16 57.04 1iyy n GLU 82 Cb 0.45 0.00 0.25 0.00 1.43 0.00 0.00 31.44 33.56 1iyy n GLU 82 CO 0.00 0.00 0.00 0.09 -0.16 0.00 0.00 177.13 177.06 1iyy n ASN 83 N 0.00 3.90 0.00 -1.84 4.13 -1.26 -4.83 115.26 115.36 1iyy n ASN 83 Ca 0.00 -2.58 0.00 0.00 1.68 0.00 0.00 54.58 53.68 1iyy n ASN 83 Cb 0.00 -0.62 0.00 0.00 -1.54 0.00 0.00 39.78 37.62 1iyy n ASN 83 CO 0.00 0.00 0.00 0.59 0.28 0.00 0.00 177.26 178.13 1iyy n ASN 84 N 0.36 -4.41 -3.93 6.41 3.02 -1.26 -4.96 115.26 110.49 1iyy n ASN 84 Ca 0.18 0.00 0.00 0.00 -0.03 0.00 0.00 54.58 54.73 1iyy n ASN 84 Cb 0.84 -2.78 0.00 0.00 -0.61 0.00 0.00 39.78 37.23 1iyy n ASN 84 CO 0.00 0.00 0.00 0.00 -2.62 0.00 0.00 177.26 174.64 1iyy n GLN 85 N -0.16 0.90 -3.70 3.52 6.02 -1.26 -4.85 117.38 117.85 1iyy n GLN 85 Ca 0.00 0.00 -0.23 0.00 -0.01 0.00 0.00 57.00 56.76 1iyy n GLN 85 Cb 0.33 0.00 -0.18 0.00 1.02 0.00 0.00 30.24 31.42 1iyy n GLN 85 CO 0.00 0.00 0.00 -1.17 -1.01 0.00 0.00 177.06 174.88 1iyy s LEU 86 N 0.00 0.44 -0.07 1.08 1.98 -1.26 -4.71 118.68 116.13 1iyy s LEU 86 Ca 0.00 -0.18 -0.17 0.00 -2.89 0.00 0.00 54.13 50.89 1iyy s LEU 86 Cb 0.00 -0.31 -0.29 0.00 0.66 0.00 0.00 46.19 46.25 1iyy s LEU 86 CO 0.00 -0.25 0.69 0.00 -1.89 0.00 0.00 176.35 174.90 1iyy h ALA 87 N 8.38 0.08 0.00 5.97 0.00 -1.64 -3.45 119.26 128.59 1iyy h ALA 87 Ca -0.16 -0.97 0.00 0.00 0.00 0.00 0.00 54.91 53.78 1iyy h ALA 87 Cb 1.13 0.35 0.00 0.00 0.00 0.00 0.00 17.79 19.27 1iyy h ALA 87 CO 0.23 0.72 0.00 0.41 0.00 0.00 0.00 179.25 180.61 1iyy n GLY 88 N 1.73 1.57 3.08 0.00 0.00 -1.24 -4.71 105.19 105.62 1iyy n GLY 88 Ca -0.21 -0.83 -0.34 0.00 0.00 0.00 0.00 46.02 44.63 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 2.90 0.28 1.61 1.01 -1.26 -1.29 120.40 121.65 1iyy s VAL 89 Ca 0.00 -2.25 -0.02 0.00 0.00 0.00 0.00 61.98 59.71 1iyy s VAL 89 Cb 0.00 -3.03 0.06 0.00 0.00 0.00 0.00 36.38 33.40 1iyy s VAL 89 CO 0.00 -0.67 0.39 2.30 0.00 0.00 0.00 175.10 177.12 1iyy n ILE 90 N 4.36 0.00 -3.67 2.22 -0.00 0.98 -0.81 119.36 122.44 1iyy n ILE 90 Ca 0.01 -0.48 -0.12 0.00 -0.00 0.00 0.00 62.75 62.16 1iyy n ILE 90 Cb 0.41 -1.41 -0.12 0.00 -0.00 0.00 0.00 39.64 38.52 1iyy n ILE 90 CO 0.00 0.00 0.00 0.28 -0.00 0.00 0.00 176.55 176.83 1iyy s THR 91 N -1.27 -0.44 -1.30 7.28 -1.32 0.02 -1.82 115.64 116.80 1iyy s THR 91 Ca 0.24 0.22 -0.18 0.00 -1.21 0.00 0.00 61.69 60.76 1iyy s THR 91 Cb -0.01 -0.52 0.05 0.00 -1.51 0.00 0.00 72.50 70.51 1iyy s THR 91 CO 0.16 0.09 1.80 1.41 -2.21 0.00 0.00 174.62 175.87 1iyy n HIS 92 N 5.21 4.38 0.00 9.09 8.25 -0.64 -2.75 115.22 138.76 1iyy n HIS 92 Ca -0.09 -2.72 0.00 0.00 -0.26 0.00 0.00 57.72 54.65 1iyy n HIS 92 Cb 0.50 -2.62 0.00 0.00 1.12 0.00 0.00 29.99 28.99 1iyy n HIS 92 CO 0.00 0.00 0.00 -2.37 0.64 0.00 0.00 176.34 174.61 1iyy n THR 93 N 6.42 0.00 0.21 1.59 5.66 0.72 -2.46 114.28 126.42 1iyy n THR 93 Ca 0.49 0.00 0.12 0.00 -3.05 0.00 0.00 64.05 61.61 1iyy n THR 93 Cb 0.45 0.00 0.65 0.00 -1.55 0.00 0.00 70.33 69.89 1iyy n THR 93 CO 0.00 0.00 0.00 1.23 -3.05 0.00 0.00 175.07 173.25 1iyy h GLY 94 N 0.00 0.00 -0.61 1.09 0.00 -1.58 -3.42 103.07 98.56 1iyy h GLY 94 Ca 0.00 0.00 -0.65 0.00 0.00 0.00 0.00 47.33 46.68 1iyy h GLY 94 CO 0.00 0.00 -0.52 0.00 0.00 0.00 0.00 176.54 176.02 1iyy s ALA 95 N -3.65 3.80 0.85 3.60 0.00 -1.05 -5.07 121.76 120.23 1iyy s ALA 95 Ca -0.03 -0.63 -0.17 0.00 0.00 0.00 0.00 51.96 51.13 1iyy s ALA 95 Cb 0.07 0.21 -0.14 0.00 0.00 0.00 0.00 23.12 23.26 1iyy s ALA 95 CO 0.22 -0.10 -0.52 -1.13 0.00 0.00 0.00 175.76 174.23 1iyy n SER 96 N -1.27 -5.05 0.00 0.00 3.41 -1.26 -3.67 113.62 105.78 1iyy n SER 96 Ca -0.16 0.33 0.00 0.00 -0.26 0.00 0.00 58.87 58.79 1iyy n SER 96 Cb 0.66 -0.82 0.00 0.00 -0.26 0.00 0.00 64.21 63.79 1iyy n SER 96 CO 0.00 0.00 0.00 0.61 -0.16 0.00 0.00 175.04 175.49 1iyy n GLY 97 N 3.07 0.51 0.83 5.00 0.00 -1.26 -3.60 105.19 109.74 1iyy n GLY 97 Ca 0.02 0.49 0.00 0.00 0.00 0.00 0.00 46.02 46.53 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 2.74 0.00 -2.10 1.61 4.13 -1.24 -4.52 115.26 115.88 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 0.00 0.00 0.00 -1.54 0.00 0.00 39.78 38.24 1iyy n ASN 98 CO 0.00 0.00 0.00 0.59 0.28 0.00 0.00 177.26 178.13 1iyy n ASN 99 N -1.91 -9.01 -4.56 6.41 5.03 -1.24 0.26 115.26 110.23 1iyy n ASN 99 Ca 0.00 1.42 -0.39 0.00 0.87 0.00 0.00 54.58 56.48 1iyy n ASN 99 Cb 0.00 -5.14 -0.10 0.00 -1.02 0.00 0.00 39.78 33.52 1iyy n ASN 99 CO 0.00 0.00 0.00 0.72 -1.83 0.00 0.00 177.26 176.15 1iyy s PHE 100 N -0.64 3.22 0.16 3.10 -0.71 -1.24 -1.53 117.98 120.34 1iyy s PHE 100 Ca 0.00 0.03 0.06 0.00 -1.04 0.00 0.00 56.93 55.98 1iyy s PHE 100 Cb 0.00 -2.50 -0.04 0.00 -1.21 0.00 0.00 43.02 39.27 1iyy s PHE 100 CO 0.00 -0.29 -0.13 0.14 -1.34 0.00 0.00 175.22 173.60 1iyy s VAL 101 N 1.85 1.44 0.21 -2.49 -7.23 -1.11 -4.66 120.40 108.41 1iyy s VAL 101 Ca 0.09 -2.01 -0.29 0.00 -1.81 0.00 0.00 61.98 57.96 1iyy s VAL 101 Cb -0.17 -1.82 -0.16 0.00 0.56 0.00 0.00 36.38 34.79 1iyy s VAL 101 CO 0.11 -0.58 0.75 -1.84 -0.31 0.00 0.00 175.10 173.23 1iyy n GLU 102 N -0.02 0.47 -1.58 4.82 0.28 -1.26 -0.80 120.64 122.54 1iyy n GLU 102 Ca -0.11 0.16 -0.30 0.00 -0.16 0.00 0.00 57.16 56.76 1iyy n GLU 102 Cb 0.59 -1.34 0.20 0.00 1.43 0.00 0.00 31.44 32.32 1iyy n GLU 102 CO 0.00 0.00 0.00 0.00 -0.16 0.00 0.00 177.13 176.97