#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 1.47 2.82 -4.18 0.00 -0.08 -1.19 -4.63 116.55 110.77 1iyy n ASP 3 Ca 0.00 -1.91 -0.41 0.00 -1.51 0.00 0.00 54.79 50.96 1iyy n ASP 3 Cb 0.36 -0.07 -0.02 0.00 2.34 0.00 0.00 41.12 43.72 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 1.16 4.42 -2.72 -0.67 4.01 -1.18 -4.99 117.16 117.19 1iyy n TYR 4 Ca 0.16 -3.80 -0.42 0.00 -0.16 0.00 0.00 57.90 53.68 1iyy n TYR 4 Cb 0.55 -1.41 -0.03 0.00 -0.31 0.00 0.00 39.34 38.14 1iyy n TYR 4 CO 0.00 0.00 0.00 0.99 -0.46 0.00 0.00 176.86 177.39 1iyy s THR 5 N -1.61 4.19 0.20 -0.72 2.01 -1.25 -2.40 115.64 116.06 1iyy s THR 5 Ca 0.30 -0.68 0.11 0.00 0.31 0.00 0.00 61.69 61.73 1iyy s THR 5 Cb -0.06 -4.88 -0.04 0.00 0.01 0.00 0.00 72.50 67.53 1iyy s THR 5 CO -0.06 -1.71 -0.23 0.00 -0.69 0.00 0.00 174.62 171.93 1iyy n GLY 7 N 0.16 -0.25 2.35 0.00 0.00 -1.26 0.43 105.19 106.62 1iyy n GLY 7 Ca -0.12 0.00 -0.09 0.00 0.00 0.00 0.00 46.02 45.81 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 -1.00 -2.17 -3.71 1.61 7.64 -1.26 -5.04 113.62 109.68 1iyy n SER 8 Ca -0.05 -0.35 -0.14 0.00 1.01 0.00 0.00 58.87 59.35 1iyy n SER 8 Cb 0.42 -3.06 -0.14 0.00 -1.01 0.00 0.00 64.21 60.42 1iyy n SER 8 CO 0.00 0.00 0.00 0.20 -3.01 0.00 0.00 175.04 172.23 1iyy s ASN 9 N -3.72 0.11 -1.16 6.43 -0.87 0.17 -5.07 114.94 110.83 1iyy s ASN 9 Ca 0.02 0.39 -0.19 0.00 -1.57 0.00 0.00 52.86 51.51 1iyy s ASN 9 Cb -0.00 0.32 0.09 0.00 -0.02 0.00 0.00 41.25 41.63 1iyy s ASN 9 CO 0.40 -0.19 1.53 0.00 -2.57 0.00 0.00 177.10 176.27 1iyy s TYR 11 N 3.75 3.93 -0.16 0.00 1.51 -1.01 -4.75 117.35 120.63 1iyy s TYR 11 Ca 0.47 1.88 -0.29 0.00 -1.01 0.00 0.00 57.07 58.13 1iyy s TYR 11 Cb 0.01 -3.01 -0.00 0.00 -0.11 0.00 0.00 41.96 38.84 1iyy s TYR 11 CO -0.01 0.37 0.99 0.45 -1.11 0.00 0.00 175.55 176.24 1iyy s SER 12 N -0.88 7.15 0.61 2.29 0.15 -1.26 -3.10 113.70 118.66 1iyy s SER 12 Ca 0.43 1.42 0.25 0.00 0.70 0.00 0.00 55.95 58.75 1iyy s SER 12 Cb -0.26 -2.53 1.13 0.00 -1.71 0.00 0.00 66.02 62.65 1iyy s SER 12 CO 0.32 -0.52 1.57 0.77 1.20 0.00 0.00 173.24 176.58 1iyy h SER 13 N 7.26 0.00 0.21 5.45 4.64 -1.94 0.57 113.55 129.74 1iyy h SER 13 Ca -0.27 0.00 -0.31 0.00 -0.47 0.00 0.00 61.79 60.74 1iyy h SER 13 Cb 1.11 0.00 0.03 0.00 -0.31 0.00 0.00 62.40 63.23 1iyy h SER 13 CO 0.89 0.00 -1.41 -1.28 -0.87 0.00 0.00 176.83 174.16 1iyy h SER 14 N 0.00 0.71 0.45 4.97 0.87 -2.01 -3.05 113.55 115.48 1iyy h SER 14 Ca 0.29 -0.93 -0.07 0.00 -1.23 0.00 0.00 61.79 59.85 1iyy h SER 14 Cb 1.93 -0.23 -0.01 0.00 -0.44 0.00 0.00 62.40 63.65 1iyy h SER 14 CO -0.00 1.67 -0.32 -0.78 -0.53 0.00 0.00 176.83 176.87 1iyy h ASP 15 N 0.01 0.00 0.43 6.23 3.58 -0.32 -1.25 116.42 125.11 1iyy h ASP 15 Ca -0.26 0.00 -0.08 0.00 0.42 0.00 0.00 57.03 57.11 1iyy h ASP 15 Cb 2.04 0.00 -0.01 0.00 1.72 0.00 0.00 39.33 43.07 1iyy h ASP 15 CO 0.22 0.32 -0.40 0.58 -2.88 0.00 0.00 179.24 177.07 1iyy h VAL 16 N 0.00 1.26 -0.33 2.25 2.07 -1.11 -2.80 116.25 117.59 1iyy h VAL 16 Ca -0.00 -1.40 -0.01 0.00 0.82 0.00 0.00 66.70 66.10 1iyy h VAL 16 Cb 0.63 1.76 -0.01 0.00 -1.52 0.00 0.00 31.29 32.14 1iyy h VAL 16 CO 0.04 0.40 0.15 -1.28 0.02 0.00 0.00 177.57 176.90 1iyy h SER 17 N 0.00 0.43 0.64 0.57 0.87 -1.11 0.68 113.55 115.63 1iyy h SER 17 Ca -0.00 -0.14 -0.02 0.00 -1.23 0.00 0.00 61.79 60.39 1iyy h SER 17 Cb 0.73 -0.11 -0.01 0.00 -0.44 0.00 0.00 62.40 62.57 1iyy h SER 17 CO 0.05 0.45 -0.48 0.71 -0.53 0.00 0.00 176.83 177.03 1iyy h THR 18 N 0.39 0.05 0.00 2.23 1.35 -1.44 0.25 112.91 115.74 1iyy h THR 18 Ca 0.11 0.00 0.00 0.00 -0.55 0.00 0.00 66.41 65.97 1iyy h THR 18 Cb 0.14 0.05 0.00 0.00 -1.73 0.00 0.00 68.15 66.61 1iyy h THR 18 CO -0.01 0.00 0.00 0.00 -0.25 0.00 0.00 175.52 175.26 1iyy h ALA 19 N -0.93 1.00 -0.06 6.62 0.00 -1.41 0.62 119.26 125.10 1iyy h ALA 19 Ca -0.08 0.00 -0.17 0.00 0.00 0.00 0.00 54.91 54.65 1iyy h ALA 19 Cb 0.90 0.00 -0.01 0.00 0.00 0.00 0.00 17.79 18.68 1iyy h ALA 19 CO 0.02 0.00 -0.72 0.37 0.00 0.00 0.00 179.25 178.92 1iyy h GLN 20 N 0.00 0.31 -0.06 0.00 5.75 0.36 -2.60 115.11 118.87 1iyy h GLN 20 Ca 0.00 -0.25 0.00 0.00 -0.15 0.00 0.00 58.65 58.25 1iyy h GLN 20 Cb 0.08 0.05 0.00 0.00 1.07 0.00 0.00 27.48 28.68 1iyy h GLN 20 CO 0.00 0.90 0.00 0.00 -2.65 0.00 0.00 178.83 177.08 1iyy n ALA 21 N -2.49 2.58 -0.04 3.38 0.00 0.18 -3.80 120.51 120.32 1iyy n ALA 21 Ca -0.04 -0.41 -0.00 0.00 0.00 0.00 0.00 53.44 53.00 1iyy n ALA 21 Cb 0.70 -1.20 -0.00 0.00 0.00 0.00 0.00 19.45 18.95 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 4.15 -0.00 0.00 0.00 0.00 -1.10 -1.68 119.26 120.62 1iyy h ALA 22 Ca 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 54.91 54.91 1iyy h ALA 22 Cb 0.38 0.00 0.00 0.00 0.00 0.00 0.00 17.79 18.17 1iyy h ALA 22 CO 0.00 -0.00 0.00 0.78 0.00 0.00 0.00 179.25 180.03 1iyy h GLY 23 N -0.77 0.00 0.00 0.00 0.00 -1.72 -2.17 103.07 98.41 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 -0.06 -1.82 0.00 0.00 0.00 176.54 174.66 1iyy h TYR 24 N 0.00 0.00 -0.54 5.60 3.20 -1.65 -2.55 116.97 121.03 1iyy h TYR 24 Ca 0.00 0.00 0.10 0.00 3.14 0.00 0.00 58.73 61.97 1iyy h TYR 24 Cb 0.04 0.00 -0.11 0.00 1.54 0.00 0.00 36.73 38.20 1iyy h TYR 24 CO 0.00 0.00 -0.25 0.37 -1.64 0.00 0.00 178.16 176.64 1iyy h GLN 25 N -0.51 -0.12 -0.86 1.82 4.15 -1.16 0.30 115.11 118.73 1iyy h GLN 25 Ca 0.00 0.01 0.01 0.00 0.77 0.00 0.00 58.65 59.44 1iyy h GLN 25 Cb 0.06 0.03 -0.04 0.00 0.21 0.00 0.00 27.48 27.73 1iyy h GLN 25 CO 0.00 -0.08 0.57 1.25 -1.93 0.00 0.00 178.83 178.64 1iyy h LEU 26 N -0.12 0.97 -1.69 -2.39 5.85 -1.57 -0.36 115.31 116.00 1iyy h LEU 26 Ca 0.24 -0.02 -0.00 0.00 0.84 0.00 0.00 57.88 58.94 1iyy h LEU 26 Cb 0.50 -0.24 -0.00 0.00 0.37 0.00 0.00 40.66 41.30 1iyy h LEU 26 CO -0.61 0.70 -0.01 -0.74 -0.34 0.00 0.00 178.44 177.44 1iyy h HIS 27 N 1.14 0.00 0.00 1.25 2.76 -0.06 -2.36 115.15 117.88 1iyy h HIS 27 Ca 0.32 0.00 -0.05 0.00 -2.20 0.00 0.00 60.37 58.44 1iyy h HIS 27 Cb -0.10 0.00 -0.01 0.00 1.55 0.00 0.00 27.41 28.85 1iyy h HIS 27 CO -0.00 0.01 -0.87 1.49 -1.30 0.00 0.00 177.93 177.25 1iyy h GLU 28 N 0.00 0.00 0.00 5.26 4.57 0.77 -3.28 114.58 121.90 1iyy h GLU 28 Ca -0.00 0.00 0.00 0.00 -1.18 0.00 0.00 59.36 58.18 1iyy h GLU 28 Cb 0.44 0.00 0.00 0.00 -0.16 0.00 0.00 28.75 29.03 1iyy h GLU 28 CO 0.00 0.13 -0.55 -3.47 -1.18 0.00 0.00 179.01 173.93 1iyy n ASP 29 N -2.86 0.56 0.00 1.04 -0.08 -0.87 -4.91 116.55 109.42 1iyy n ASP 29 Ca -0.01 -0.06 0.00 0.00 -1.51 0.00 0.00 54.79 53.21 1iyy n ASP 29 Cb 0.64 0.20 0.00 0.00 2.34 0.00 0.00 41.12 44.30 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 1.43 0.69 0.00 0.27 0.00 -0.98 -4.98 105.19 101.61 1iyy n GLY 30 Ca 0.04 0.00 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 -1.99 2.94 -2.52 1.61 4.07 -1.23 -5.05 120.64 118.47 1iyy n GLU 31 Ca 0.00 0.00 -0.02 0.00 -0.06 0.00 0.00 57.16 57.08 1iyy n GLU 31 Cb 0.01 0.00 0.01 0.00 -0.06 0.00 0.00 31.44 31.40 1iyy n GLU 31 CO 0.00 0.00 0.00 2.41 -0.06 0.00 0.00 177.13 179.48 1iyy n THR 32 N 0.00 0.00 0.00 6.31 -1.04 -1.26 -4.96 114.28 113.33 1iyy n THR 32 Ca 0.00 -0.29 0.00 0.00 -2.04 0.00 0.00 64.05 61.72 1iyy n THR 32 Cb 0.00 0.38 0.00 0.00 -1.82 0.00 0.00 70.33 68.89 1iyy n THR 32 CO 0.00 0.00 0.00 1.33 -0.64 0.00 0.00 175.07 175.76 1iyy n VAL 33 N -0.32 0.00 0.08 12.58 0.24 -1.26 -4.92 118.33 124.72 1iyy n VAL 33 Ca -0.01 0.00 -0.19 0.00 -2.04 0.00 0.00 64.34 62.10 1iyy n VAL 33 Cb 0.27 0.00 -0.10 0.00 -1.47 0.00 0.00 33.84 32.54 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 0.61 0.00 7.63 0.00 -1.89 -3.48 103.07 105.94 1iyy h GLY 34 Ca 0.00 -1.19 0.00 0.00 0.00 0.00 0.00 47.33 46.14 1iyy h GLY 34 CO 0.00 1.05 0.00 -1.26 0.00 0.00 0.00 176.54 176.33 1iyy n SER 35 N -3.76 0.00 0.19 0.19 2.88 -1.26 -4.94 113.62 106.91 1iyy n SER 35 Ca -0.11 0.00 0.14 0.00 -1.33 0.00 0.00 58.87 57.57 1iyy n SER 35 Cb 0.93 0.00 0.59 0.00 -0.75 0.00 0.00 64.21 64.98 1iyy n SER 35 CO 0.00 0.00 0.00 0.78 -1.23 0.00 0.00 175.04 174.59 1iyy h ASN 36 N 0.00 0.00 -4.25 -3.46 4.21 -2.00 -3.48 115.58 106.59 1iyy h ASN 36 Ca 0.00 0.00 0.00 0.00 1.21 0.00 0.00 56.30 57.51 1iyy h ASN 36 Cb 0.00 0.00 0.00 0.00 -1.12 0.00 0.00 38.32 37.20 1iyy h ASN 36 CO 0.00 0.00 -0.85 -0.24 -1.29 0.00 0.00 177.43 175.05 1iyy n SER 37 N -2.53 -8.44 -0.01 5.81 2.88 -1.26 -5.00 113.62 105.06 1iyy n SER 37 Ca 0.01 1.20 -0.00 0.00 -1.33 0.00 0.00 58.87 58.75 1iyy n SER 37 Cb 0.23 -4.44 -0.02 0.00 -0.75 0.00 0.00 64.21 59.23 1iyy n SER 37 CO 0.00 0.00 0.00 -1.22 -1.23 0.00 0.00 175.04 172.59 1iyy n TYR 38 N 0.87 0.00 -2.52 0.66 4.01 -1.26 -4.96 117.16 113.95 1iyy n TYR 38 Ca 0.00 0.00 -0.41 0.00 -0.16 0.00 0.00 57.90 57.33 1iyy n TYR 38 Cb 0.00 -0.09 -0.03 0.00 -0.31 0.00 0.00 39.34 38.91 1iyy n TYR 38 CO 0.00 0.00 0.00 -1.25 -0.46 0.00 0.00 176.86 175.15 1iyy s PRO 39 N -2.08 3.19 0.11 -0.72 0.04 -1.26 -4.49 135.00 129.80 1iyy s PRO 39 Ca -0.01 -0.13 0.02 0.00 0.04 0.00 0.00 61.00 60.92 1iyy s PRO 39 Cb 0.01 -4.17 -0.04 0.00 0.04 0.00 0.00 34.50 30.33 1iyy s PRO 39 CO 0.09 -2.13 -0.05 -1.01 0.04 0.00 0.00 177.00 173.93 1iyy s HIS 40 N 5.86 0.92 0.36 0.56 0.09 -1.17 -4.87 115.29 117.02 1iyy s HIS 40 Ca 0.38 -0.94 -0.28 0.00 -0.00 0.00 0.00 55.06 54.22 1iyy s HIS 40 Cb -0.08 -0.53 -0.11 0.00 -0.00 0.00 0.00 32.58 31.86 1iyy s HIS 40 CO 0.17 -0.17 1.43 -1.59 -0.00 0.00 0.00 174.74 174.57 1iyy s LYS 41 N -3.85 4.19 0.07 1.40 0.00 -1.26 -0.35 119.74 119.95 1iyy s LYS 41 Ca 0.13 2.45 0.01 0.00 0.00 0.00 0.00 55.97 58.56 1iyy s LYS 41 Cb 0.05 -3.01 -0.04 0.00 0.00 0.00 0.00 37.83 34.84 1iyy s LYS 41 CO -0.04 -0.42 0.18 -0.47 0.00 0.00 0.00 175.35 174.60 1iyy s TYR 42 N -1.09 3.43 -0.29 1.78 5.04 -1.09 -4.62 117.35 120.51 1iyy s TYR 42 Ca 0.52 0.20 0.13 0.00 -2.44 0.00 0.00 57.07 55.48 1iyy s TYR 42 Cb -0.44 -1.72 -0.18 0.00 0.35 0.00 0.00 41.96 39.97 1iyy s TYR 42 CO 0.59 0.57 0.42 0.09 -1.34 0.00 0.00 175.55 175.88 1iyy n ASN 43 N 0.29 1.32 -2.68 4.32 4.13 -1.26 -3.87 115.26 117.51 1iyy n ASN 43 Ca -0.06 -0.36 -0.01 0.00 1.68 0.00 0.00 54.58 55.83 1iyy n ASN 43 Cb 0.51 1.35 -0.01 0.00 -1.54 0.00 0.00 39.78 40.09 1iyy n ASN 43 CO 0.00 0.00 0.00 0.59 0.28 0.00 0.00 177.26 178.13 1iyy n ASN 44 N -1.68 -6.30 -0.62 6.41 3.02 -1.26 -4.95 115.26 109.88 1iyy n ASN 44 Ca -0.00 1.41 0.06 0.00 -0.03 0.00 0.00 54.58 56.02 1iyy n ASN 44 Cb 0.29 -5.30 0.17 0.00 -0.61 0.00 0.00 39.78 34.33 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 0.92 0.00 -0.03 3.10 4.01 -1.26 -4.78 117.16 119.11 1iyy n TYR 45 Ca -0.09 -1.27 -0.04 0.00 -0.16 0.00 0.00 57.90 56.34 1iyy n TYR 45 Cb 0.15 -0.22 -0.01 0.00 -0.31 0.00 0.00 39.34 38.95 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 -0.95 0.21 0.00 -0.72 2.13 -1.26 -5.05 120.64 115.00 1iyy n GLU 46 Ca 0.17 0.08 0.00 0.00 0.66 0.00 0.00 57.16 58.07 1iyy n GLU 46 Cb 0.74 -0.85 0.00 0.00 0.27 0.00 0.00 31.44 31.59 1iyy n GLU 46 CO 0.00 0.00 0.00 0.41 -0.41 0.00 0.00 177.13 177.13 1iyy n GLY 47 N 1.63 0.00 0.35 8.31 0.00 -1.26 -5.15 105.19 109.06 1iyy n GLY 47 Ca -0.06 0.00 -0.03 0.00 0.00 0.00 0.00 46.02 45.93 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 -2.35 -0.55 1.61 3.72 -1.26 -4.97 117.46 113.66 1iyy n PHE 48 Ca 0.00 -0.09 0.00 0.00 -0.05 0.00 0.00 57.45 57.31 1iyy n PHE 48 Cb 0.00 -0.13 0.00 0.00 -0.94 0.00 0.00 39.48 38.41 1iyy n PHE 48 CO 0.00 0.00 0.00 -0.25 -0.05 0.00 0.00 176.76 176.46 1iyy n ASP 49 N -3.29 0.76 -2.00 4.37 8.00 -1.26 -5.07 116.55 118.06 1iyy n ASP 49 Ca 0.02 -1.31 0.00 0.00 0.71 0.00 0.00 54.79 54.21 1iyy n ASP 49 Cb 0.07 0.00 0.00 0.00 -0.02 0.00 0.00 41.12 41.17 1iyy n ASP 49 CO 0.00 0.00 0.00 2.22 -0.39 0.00 0.00 177.20 179.03 1iyy n PHE 50 N -0.15 -3.18 0.00 1.24 1.16 -1.26 -5.06 117.46 110.21 1iyy n PHE 50 Ca 0.00 0.00 0.00 0.00 -1.87 0.00 0.00 57.45 55.58 1iyy n PHE 50 Cb 0.31 0.00 0.00 0.00 -1.61 0.00 0.00 39.48 38.18 1iyy n PHE 50 CO 0.00 0.00 0.00 0.45 -1.87 0.00 0.00 176.76 175.34 1iyy n SER 51 N -2.99 0.00 -0.31 5.98 2.88 -1.26 -4.99 113.62 112.92 1iyy n SER 51 Ca 0.00 0.00 0.35 0.00 -1.33 0.00 0.00 58.87 57.89 1iyy n SER 51 Cb 0.00 0.00 0.67 0.00 -0.75 0.00 0.00 64.21 64.13 1iyy n SER 51 CO 0.00 0.00 0.00 -0.37 -1.23 0.00 0.00 175.04 173.44 1iyy h VAL 52 N 0.00 0.18 -1.90 2.46 -1.51 -1.89 -3.42 116.25 110.16 1iyy h VAL 52 Ca 0.00 0.00 0.22 0.00 -1.23 0.00 0.00 66.70 65.69 1iyy h VAL 52 Cb 0.00 0.23 -0.13 0.00 -2.13 0.00 0.00 31.29 29.26 1iyy h VAL 52 CO 0.00 0.00 0.65 -0.94 -1.23 0.00 0.00 177.57 176.05 1iyy s SER 53 N -4.34 -0.17 -0.11 4.19 1.04 -1.26 -5.07 113.70 107.98 1iyy s SER 53 Ca -0.04 -0.16 -0.25 0.00 0.48 0.00 0.00 55.95 55.97 1iyy s SER 53 Cb 0.20 0.31 -0.22 0.00 0.10 0.00 0.00 66.02 66.40 1iyy s SER 53 CO 0.68 -0.54 0.78 0.28 0.98 0.00 0.00 173.24 175.42 1iyy h SER 54 N 2.00 -0.01 -1.14 7.02 0.02 -1.99 -3.41 113.55 116.04 1iyy h SER 54 Ca -0.23 -0.79 -0.41 0.00 -0.84 0.00 0.00 61.79 59.52 1iyy h SER 54 Cb 1.21 0.00 -0.06 0.00 0.14 0.00 0.00 62.40 63.70 1iyy h SER 54 CO 0.27 0.84 1.03 -2.16 -1.14 0.00 0.00 176.83 175.67 1iyy s PRO 55 N -2.53 2.84 0.07 3.45 0.04 -1.26 -4.91 135.00 132.70 1iyy s PRO 55 Ca -0.16 -0.32 -0.00 0.00 0.04 0.00 0.00 61.00 60.56 1iyy s PRO 55 Cb -0.02 -4.95 0.01 0.00 0.04 0.00 0.00 34.50 29.58 1iyy s PRO 55 CO 0.61 -2.92 0.10 0.66 0.04 0.00 0.00 177.00 175.49 1iyy n TYR 56 N 12.31 -3.37 -3.15 0.56 4.02 -1.25 -4.36 117.16 121.93 1iyy n TYR 56 Ca 0.33 -0.17 0.04 0.00 -0.01 0.00 0.00 57.90 58.09 1iyy n TYR 56 Cb 0.49 -0.07 -0.01 0.00 -0.02 0.00 0.00 39.34 39.73 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 -0.14 -1.36 0.26 -0.72 2.02 0.49 -2.69 117.35 115.21 1iyy s TYR 57 Ca 0.07 1.13 -0.30 0.00 -0.37 0.00 0.00 57.07 57.60 1iyy s TYR 57 Cb -0.00 0.36 -0.09 0.00 -0.40 0.00 0.00 41.96 41.82 1iyy s TYR 57 CO 0.04 -0.76 1.09 -1.83 -1.57 0.00 0.00 175.55 172.52 1iyy s GLU 58 N 2.88 4.65 -0.25 -0.62 -1.05 0.53 -2.88 118.70 121.95 1iyy s GLU 58 Ca 0.14 1.78 -0.25 0.00 -0.15 0.00 0.00 54.97 56.49 1iyy s GLU 58 Cb -0.11 -3.21 0.07 0.00 -0.44 0.00 0.00 34.13 30.44 1iyy s GLU 58 CO -0.21 0.21 0.71 -0.46 0.95 0.00 0.00 175.26 176.46 1iyy s TRP 59 N -1.03 -0.77 0.15 4.83 -0.11 -1.18 -3.06 118.94 117.76 1iyy s TRP 59 Ca 0.45 1.83 -0.31 0.00 1.22 0.00 0.00 56.10 59.29 1iyy s TRP 59 Cb -0.31 0.28 -0.09 0.00 -1.50 0.00 0.00 33.47 31.85 1iyy s TRP 59 CO 0.40 -0.40 1.41 -1.25 -4.62 0.00 0.00 176.95 172.48 1iyy s PRO 60 N 0.22 4.31 -0.18 5.86 0.04 -1.26 -2.15 135.00 141.83 1iyy s PRO 60 Ca -0.01 2.13 -0.06 0.00 0.04 0.00 0.00 61.00 63.10 1iyy s PRO 60 Cb -0.04 -3.21 -0.03 0.00 0.04 0.00 0.00 34.50 31.25 1iyy s PRO 60 CO 0.02 -0.43 0.02 -1.50 0.04 0.00 0.00 177.00 175.15 1iyy s ILE 61 N 0.84 4.32 0.28 0.56 1.10 -0.90 -4.74 121.20 122.65 1iyy s ILE 61 Ca 0.63 -0.20 0.07 0.00 -0.51 0.00 0.00 60.65 60.65 1iyy s ILE 61 Cb -0.38 -2.94 -0.06 0.00 0.15 0.00 0.00 42.46 39.23 1iyy s ILE 61 CO 0.33 0.45 -0.07 -0.76 -2.11 0.00 0.00 174.94 172.78 1iyy s LEU 62 N 0.58 2.51 -0.09 8.50 1.43 -1.26 -4.71 118.68 125.64 1iyy s LEU 62 Ca 0.01 -1.17 0.13 0.00 -1.03 0.00 0.00 54.13 52.06 1iyy s LEU 62 Cb -0.14 -0.69 0.23 0.00 0.03 0.00 0.00 46.19 45.63 1iyy s LEU 62 CO 0.02 -0.30 1.14 -0.24 0.23 0.00 0.00 176.35 177.20 1iyy n SER 63 N -0.59 2.45 -0.08 2.29 2.88 -1.26 -4.83 113.62 114.48 1iyy n SER 63 Ca -0.06 -2.71 0.00 0.00 -1.33 0.00 0.00 58.87 54.78 1iyy n SER 63 Cb 0.63 -0.31 0.00 0.00 -0.75 0.00 0.00 64.21 63.78 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 -0.96 0.00 -2.81 -3.46 2.88 -1.26 -5.03 113.62 102.98 1iyy n SER 64 Ca 0.12 0.00 -0.30 0.00 -1.33 0.00 0.00 58.87 57.36 1iyy n SER 64 Cb 0.54 0.00 -0.01 0.00 -0.75 0.00 0.00 64.21 63.99 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 5.00 5.82 3.15 0.46 0.00 -1.26 -4.93 105.19 113.43 1iyy n GLY 65 Ca 0.00 -2.73 0.04 0.00 0.00 0.00 0.00 46.02 43.33 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 -3.05 -1.22 0.97 1.61 2.15 -1.26 -5.15 116.67 110.72 1iyy s ASP 66 Ca 0.48 0.57 -0.14 0.00 0.43 0.00 0.00 52.55 53.89 1iyy s ASP 66 Cb 0.34 1.95 -0.03 0.00 -0.30 0.00 0.00 42.92 44.87 1iyy s ASP 66 CO -0.19 -0.23 -0.05 0.52 -0.17 0.00 0.00 175.17 175.06 1iyy n VAL 67 N 5.42 0.00 -1.69 1.11 0.31 -1.26 -4.63 118.33 117.59 1iyy n VAL 67 Ca -0.00 -0.31 -0.56 0.00 -0.01 0.00 0.00 64.34 63.46 1iyy n VAL 67 Cb 0.53 -0.39 -0.07 0.00 -0.91 0.00 0.00 33.84 33.00 1iyy n VAL 67 CO 0.00 0.00 0.00 0.00 -1.32 0.00 0.00 176.83 175.51 1iyy n TYR 68 N -3.19 2.06 -2.55 3.52 4.19 -1.26 -4.72 117.16 115.20 1iyy n TYR 68 Ca 0.03 0.44 -0.01 0.00 3.31 0.00 0.00 57.90 61.67 1iyy n TYR 68 Cb 0.54 -2.49 0.07 0.00 0.49 0.00 0.00 39.34 37.95 1iyy n TYR 68 CO 0.00 0.00 0.00 0.43 0.91 0.00 0.00 176.86 178.20 1iyy n SER 69 N 5.91 -0.86 0.00 2.98 7.64 -1.26 -4.58 113.62 123.45 1iyy n SER 69 Ca 0.27 -1.70 0.00 0.00 1.01 0.00 0.00 58.87 58.46 1iyy n SER 69 Cb 0.16 0.40 0.00 0.00 -1.01 0.00 0.00 64.21 63.75 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 -0.87 0.31 0.00 0.23 0.00 -1.26 -4.86 105.19 98.74 1iyy n GLY 70 Ca -0.11 0.00 0.00 0.00 0.00 0.00 0.00 46.02 45.91 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 0.62 3.72 -0.02 0.00 -1.26 -4.98 105.19 103.27 1iyy n GLY 71 Ca 0.00 -1.62 -0.42 0.00 0.00 0.00 0.00 46.02 43.98 1iyy n GLY 71 CO 0.00 0.00 0.00 -0.56 0.00 0.00 0.00 173.32 172.76 1iyy s SER 72 N -1.00 7.23 0.00 1.61 0.01 -1.26 -5.00 113.70 115.29 1iyy s SER 72 Ca 0.00 1.92 0.00 0.00 1.31 0.00 0.00 55.95 59.18 1iyy s SER 72 Cb 0.00 -2.58 0.00 0.00 0.21 0.00 0.00 66.02 63.65 1iyy s SER 72 CO 0.00 -0.33 0.00 -0.81 0.41 0.00 0.00 173.24 172.51 1iyy n PRO 73 N 3.52 0.00 0.00 12.44 -0.04 -1.26 -4.90 135.00 144.76 1iyy n PRO 73 Ca 0.06 0.00 0.00 0.00 -0.04 0.00 0.00 63.50 63.52 1iyy n PRO 73 Cb 0.48 -0.04 0.00 0.00 -0.04 0.00 0.00 33.50 33.90 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 2.94 -2.50 5.46 0.55 0.00 -1.26 -4.43 105.19 105.95 1iyy n GLY 74 Ca 0.00 -0.08 0.00 0.00 0.00 0.00 0.00 46.02 45.94 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 -3.00 0.00 -3.89 4.61 0.00 -1.06 -4.13 120.51 113.04 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 -0.15 0.00 0.00 0.00 0.00 19.45 19.30 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 3.94 -0.02 0.00 1.01 -1.26 -0.83 116.67 115.50 1iyy s ASP 76 Ca 0.00 -0.84 0.04 0.00 0.71 0.00 0.00 52.55 52.46 1iyy s ASP 76 Cb 0.00 -1.59 -0.01 0.00 1.01 0.00 0.00 42.92 42.33 1iyy s ASP 76 CO 0.00 -0.09 -0.14 -0.13 0.21 0.00 0.00 175.17 175.02 1iyy s ARG 77 N 1.29 1.28 0.02 8.23 0.52 -0.32 -2.12 118.95 127.85 1iyy s ARG 77 Ca 0.01 -0.50 0.07 0.00 -0.52 0.00 0.00 55.73 54.79 1iyy s ARG 77 Cb -0.16 -1.19 -0.02 0.00 0.52 0.00 0.00 34.95 34.10 1iyy s ARG 77 CO -0.07 0.26 -0.22 0.54 0.02 0.00 0.00 175.30 175.83 1iyy s VAL 78 N -0.15 1.73 0.35 3.52 0.11 -0.91 0.12 120.40 125.17 1iyy s VAL 78 Ca 0.02 -1.11 0.08 0.00 -2.93 0.00 0.00 61.98 58.04 1iyy s VAL 78 Cb -0.08 -1.48 -0.04 0.00 -1.53 0.00 0.00 36.38 33.26 1iyy s VAL 78 CO 0.00 0.33 0.19 -0.69 -3.33 0.00 0.00 175.10 171.60 1iyy s VAL 79 N -0.68 3.01 0.02 2.04 1.01 -0.92 -3.10 120.40 121.77 1iyy s VAL 79 Ca 0.08 -1.62 -0.01 0.00 0.00 0.00 0.00 61.98 60.44 1iyy s VAL 79 Cb -0.09 -3.01 0.00 0.00 0.00 0.00 0.00 36.38 33.28 1iyy s VAL 79 CO 0.01 -0.15 0.04 2.22 0.00 0.00 0.00 175.10 177.22 1iyy n PHE 80 N -1.22 -0.96 0.00 5.22 1.16 -1.14 -1.60 117.46 118.91 1iyy n PHE 80 Ca -0.02 -0.08 0.00 0.00 -1.87 0.00 0.00 57.45 55.47 1iyy n PHE 80 Cb 0.61 0.04 0.00 0.00 -1.61 0.00 0.00 39.48 38.52 1iyy n PHE 80 CO 0.00 0.00 0.00 -1.71 -1.87 0.00 0.00 176.76 173.18 1iyy n ASN 81 N -0.93 0.00 -0.43 5.98 5.15 -1.26 -0.38 115.26 123.38 1iyy n ASN 81 Ca -0.00 0.00 0.00 0.00 -0.60 0.00 0.00 54.58 53.98 1iyy n ASN 81 Cb 0.03 0.00 0.00 0.00 -0.53 0.00 0.00 39.78 39.28 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 -0.79 0.00 -0.90 1.20 0.28 -1.26 -4.77 120.64 114.40 1iyy n GLU 82 Ca 0.00 -0.09 -0.02 0.00 -0.16 0.00 0.00 57.16 56.89 1iyy n GLU 82 Cb 0.00 -0.05 -0.02 0.00 1.43 0.00 0.00 31.44 32.80 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 -0.21 -1.36 -1.84 3.02 -1.26 -4.96 115.26 108.65 1iyy n ASN 83 Ca 0.00 -1.74 -0.14 0.00 -0.03 0.00 0.00 54.58 52.68 1iyy n ASN 83 Cb 0.52 0.04 -0.06 0.00 -0.61 0.00 0.00 39.78 39.67 1iyy n ASN 83 CO 0.00 0.00 0.00 -0.46 -2.62 0.00 0.00 177.26 174.18 1iyy n ASN 84 N 0.10 -3.72 -0.36 6.41 6.94 -1.26 -4.74 115.26 118.63 1iyy n ASN 84 Ca -0.10 0.34 0.29 0.00 -0.02 0.00 0.00 54.58 55.08 1iyy n ASN 84 Cb 0.74 -3.40 0.58 0.00 -2.36 0.00 0.00 39.78 35.34 1iyy n ASN 84 CO 0.00 0.00 0.00 1.56 -1.03 0.00 0.00 177.26 177.79 1iyy h GLN 85 N 0.00 0.24 -0.75 -3.83 4.20 -1.95 -3.46 115.11 109.55 1iyy h GLN 85 Ca -0.28 -0.01 0.00 0.00 0.06 0.00 0.00 58.65 58.42 1iyy h GLN 85 Cb 0.91 -0.05 0.00 0.00 0.30 0.00 0.00 27.48 28.63 1iyy h GLN 85 CO 0.41 0.16 0.00 -0.11 -0.67 0.00 0.00 178.83 178.62 1iyy n LEU 86 N -4.58 -0.76 0.01 1.46 -0.00 -1.26 -5.01 117.00 106.87 1iyy n LEU 86 Ca 0.29 0.00 -0.22 0.00 -0.00 0.00 0.00 56.01 56.08 1iyy n LEU 86 Cb 1.10 -0.38 -0.14 0.00 -0.00 0.00 0.00 43.42 44.00 1iyy n LEU 86 CO 0.26 0.00 -0.57 0.00 -0.00 0.00 0.00 177.39 177.08 1iyy h ALA 87 N 0.00 0.25 0.00 1.96 0.00 -1.62 -3.42 119.26 116.44 1iyy h ALA 87 Ca 0.00 -1.20 0.00 0.00 0.00 0.00 0.00 54.91 53.71 1iyy h ALA 87 Cb 0.00 0.56 0.00 0.00 0.00 0.00 0.00 17.79 18.35 1iyy h ALA 87 CO 0.00 1.01 0.00 0.41 0.00 0.00 0.00 179.25 180.67 1iyy n GLY 88 N 1.82 4.21 3.48 0.00 0.00 -1.25 -4.73 105.19 108.73 1iyy n GLY 88 Ca -0.28 -0.72 -0.43 0.00 0.00 0.00 0.00 46.02 44.59 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 -1.60 4.53 0.83 1.61 1.01 -1.26 -2.17 120.40 123.34 1iyy s VAL 89 Ca 0.00 -1.47 -0.12 0.00 0.00 0.00 0.00 61.98 60.38 1iyy s VAL 89 Cb 0.00 -4.88 0.09 0.00 0.00 0.00 0.00 36.38 31.59 1iyy s VAL 89 CO 0.00 -1.64 1.18 0.27 0.00 0.00 0.00 175.10 174.90 1iyy s ILE 90 N 3.22 2.00 0.00 2.22 -4.36 0.12 -2.75 121.20 121.65 1iyy s ILE 90 Ca 0.38 0.00 0.02 0.00 -0.26 0.00 0.00 60.65 60.78 1iyy s ILE 90 Cb -0.03 -2.97 -0.01 0.00 1.25 0.00 0.00 42.46 40.70 1iyy s ILE 90 CO -0.08 0.00 -0.06 0.28 0.24 0.00 0.00 174.94 175.32 1iyy s THR 91 N -3.55 0.43 -1.20 8.37 -1.32 -0.66 -1.17 115.64 116.54 1iyy s THR 91 Ca 0.63 -0.33 -0.10 0.00 -1.21 0.00 0.00 61.69 60.67 1iyy s THR 91 Cb -0.11 -0.38 0.21 0.00 -1.51 0.00 0.00 72.50 70.70 1iyy s THR 91 CO 0.50 0.05 1.51 1.57 -2.21 0.00 0.00 174.62 176.04 1iyy n HIS 92 N 2.76 4.12 0.00 9.09 -0.00 -0.01 -3.05 115.22 128.13 1iyy n HIS 92 Ca -0.14 -3.20 0.00 0.00 0.46 0.00 0.00 57.72 54.84 1iyy n HIS 92 Cb 0.58 -1.92 0.00 0.00 -0.12 0.00 0.00 29.99 28.53 1iyy n HIS 92 CO 0.00 0.00 0.00 2.41 0.46 0.00 0.00 176.34 179.21 1iyy n THR 93 N 3.48 0.00 0.00 3.57 -1.04 -1.21 -2.57 114.28 116.52 1iyy n THR 93 Ca 0.34 0.00 0.00 0.00 -2.04 0.00 0.00 64.05 62.35 1iyy n THR 93 Cb 0.39 0.00 0.00 0.00 -1.82 0.00 0.00 70.33 68.90 1iyy n THR 93 CO 0.00 0.00 0.00 0.61 -0.64 0.00 0.00 175.07 175.04 1iyy n GLY 94 N -0.41 3.39 3.28 3.41 0.00 -1.26 -4.78 105.19 108.81 1iyy n GLY 94 Ca 0.00 0.00 -0.22 0.00 0.00 0.00 0.00 46.02 45.80 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 -2.94 1.72 -0.18 4.61 0.00 -1.26 -4.99 121.76 118.72 1iyy s ALA 95 Ca 0.00 -1.28 -0.42 0.00 0.00 0.00 0.00 51.96 50.26 1iyy s ALA 95 Cb 0.00 -0.19 -0.19 0.00 0.00 0.00 0.00 23.12 22.74 1iyy s ALA 95 CO 0.00 0.27 1.34 0.43 0.00 0.00 0.00 175.76 177.79 1iyy n SER 96 N 0.84 0.79 -2.77 0.00 7.64 -1.26 0.88 113.62 119.74 1iyy n SER 96 Ca -0.18 1.16 -0.17 0.00 1.01 0.00 0.00 58.87 60.69 1iyy n SER 96 Cb 0.55 -0.95 0.06 0.00 -1.01 0.00 0.00 64.21 62.85 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 2.69 -0.15 3.74 0.23 0.00 -1.26 -3.13 105.19 107.32 1iyy n GLY 97 Ca 0.24 0.01 -0.23 0.00 0.00 0.00 0.00 46.02 46.04 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 -1.85 -0.16 -4.44 1.61 3.02 0.26 -4.82 115.26 108.87 1iyy n ASN 98 Ca -0.00 -0.83 -0.30 0.00 -0.03 0.00 0.00 54.58 53.41 1iyy n ASN 98 Cb 0.55 -1.02 0.22 0.00 -0.61 0.00 0.00 39.78 38.91 1iyy n ASN 98 CO 0.00 0.00 0.00 -3.20 -2.62 0.00 0.00 177.26 171.44 1iyy n ASN 99 N -1.58 -1.69 -4.65 6.41 2.85 -1.11 -3.28 115.26 112.20 1iyy n ASN 99 Ca -0.18 -0.05 -0.40 0.00 -0.11 0.00 0.00 54.58 53.84 1iyy n ASN 99 Cb 0.43 -1.20 -0.06 0.00 1.24 0.00 0.00 39.78 40.19 1iyy n ASN 99 CO 0.00 0.00 0.00 -0.36 -2.11 0.00 0.00 177.26 174.79 1iyy s PHE 100 N -2.39 3.34 0.06 1.20 0.08 -1.25 -3.54 117.98 115.48 1iyy s PHE 100 Ca 0.64 0.92 0.02 0.00 0.12 0.00 0.00 56.93 58.63 1iyy s PHE 100 Cb -0.21 -2.84 -0.03 0.00 -0.57 0.00 0.00 43.02 39.37 1iyy s PHE 100 CO 0.65 -0.25 -0.07 0.14 -0.10 0.00 0.00 175.22 175.59 1iyy s VAL 101 N 2.19 0.57 0.20 -0.44 -7.23 -1.17 -4.77 120.40 109.75 1iyy s VAL 101 Ca 0.29 -1.32 -0.33 0.00 -1.81 0.00 0.00 61.98 58.81 1iyy s VAL 101 Cb -0.16 -0.91 -0.13 0.00 0.56 0.00 0.00 36.38 35.74 1iyy s VAL 101 CO 0.10 -0.53 1.59 -1.84 -0.31 0.00 0.00 175.10 174.11 1iyy n GLU 102 N 1.04 2.36 -1.61 4.82 0.28 -1.26 -1.65 120.64 124.62 1iyy n GLU 102 Ca -0.20 0.85 -0.39 0.00 -0.16 0.00 0.00 57.16 57.26 1iyy n GLU 102 Cb 0.56 -2.62 0.04 0.00 1.43 0.00 0.00 31.44 30.85 1iyy n GLU 102 CO 0.00 0.00 0.00 0.00 -0.16 0.00 0.00 177.13 176.97