#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1iyy h ASP 3 N 0.00 0.34 -3.40 0.00 1.82 -1.90 -3.44 116.42 109.84 1iyy h ASP 3 Ca 0.00 -0.61 -0.58 0.00 -0.39 0.00 0.00 57.03 55.45 1iyy h ASP 3 Cb 0.00 -0.11 -0.08 0.00 0.68 0.00 0.00 39.33 39.82 1iyy h ASP 3 CO 0.00 1.53 0.70 -0.31 -1.61 0.00 0.00 179.24 179.55 1iyy s TYR 4 N -2.59 3.12 -0.17 0.28 2.02 -0.94 -4.99 117.35 114.08 1iyy s TYR 4 Ca -0.13 0.98 -0.07 0.00 -0.37 0.00 0.00 57.07 57.49 1iyy s TYR 4 Cb 0.07 -3.63 0.07 0.00 -0.40 0.00 0.00 41.96 38.07 1iyy s TYR 4 CO 0.82 -0.77 0.36 0.95 -1.57 0.00 0.00 175.55 175.34 1iyy s THR 5 N 3.51 -0.41 -0.77 -0.71 -4.23 -1.26 -2.74 115.64 109.03 1iyy s THR 5 Ca 0.41 0.18 0.09 0.00 -1.18 0.00 0.00 61.69 61.20 1iyy s THR 5 Cb -0.12 -0.57 0.27 0.00 1.34 0.00 0.00 72.50 73.41 1iyy s THR 5 CO 0.16 0.08 1.22 0.00 -0.54 0.00 0.00 174.62 175.54 1iyy n GLY 7 N 0.34 -1.68 0.34 0.00 0.00 -1.26 -4.91 105.19 98.03 1iyy n GLY 7 Ca 0.10 0.69 0.07 0.00 0.00 0.00 0.00 46.02 46.89 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 1.85 -4.44 1.61 7.64 -1.26 -4.98 113.62 114.04 1iyy n SER 8 Ca 0.00 -3.15 -0.44 0.00 1.01 0.00 0.00 58.87 56.29 1iyy n SER 8 Cb 0.00 -0.43 -0.07 0.00 -1.01 0.00 0.00 64.21 62.70 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 -2.74 6.19 -1.29 6.43 0.01 -1.26 -4.98 114.94 117.30 1iyy s ASN 9 Ca 0.30 -0.99 -0.18 0.00 -0.71 0.00 0.00 52.86 51.29 1iyy s ASN 9 Cb 0.28 -2.24 0.04 0.00 0.41 0.00 0.00 41.25 39.74 1iyy s ASN 9 CO -0.01 -0.73 1.83 0.00 -1.51 0.00 0.00 177.10 176.68 1iyy s TYR 11 N 5.07 3.20 -0.07 0.00 2.02 -1.11 -4.82 117.35 121.64 1iyy s TYR 11 Ca 0.55 -0.47 -0.25 0.00 -0.37 0.00 0.00 57.07 56.53 1iyy s TYR 11 Cb 0.05 -2.74 -0.03 0.00 -0.40 0.00 0.00 41.96 38.83 1iyy s TYR 11 CO 0.07 -0.64 0.79 -1.54 -1.57 0.00 0.00 175.55 172.65 1iyy s SER 12 N 1.75 7.07 0.58 2.29 1.04 -1.26 -2.23 113.70 122.95 1iyy s SER 12 Ca 0.09 1.30 0.38 0.00 0.48 0.00 0.00 55.95 58.19 1iyy s SER 12 Cb -0.18 -2.46 1.34 0.00 0.10 0.00 0.00 66.02 64.83 1iyy s SER 12 CO 0.12 -0.20 1.48 0.77 0.98 0.00 0.00 173.24 176.39 1iyy h SER 13 N 6.86 0.00 0.02 7.02 4.64 -1.92 0.80 113.55 130.97 1iyy h SER 13 Ca -0.39 0.00 -0.00 0.00 -0.47 0.00 0.00 61.79 60.93 1iyy h SER 13 Cb 1.19 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 63.28 1iyy h SER 13 CO 0.77 0.00 -0.01 -1.28 -0.87 0.00 0.00 176.83 175.43 1iyy h SER 14 N 0.00 -0.03 0.63 4.97 0.87 -1.99 0.47 113.55 118.49 1iyy h SER 14 Ca 0.68 -0.46 -0.02 0.00 -1.23 0.00 0.00 61.79 60.75 1iyy h SER 14 Cb 3.18 0.01 -0.00 0.00 -0.44 0.00 0.00 62.40 65.15 1iyy h SER 14 CO -0.01 0.46 -0.10 0.44 -0.53 0.00 0.00 176.83 177.09 1iyy h ASP 15 N -0.52 0.00 0.95 6.23 3.32 0.14 -1.52 116.42 125.03 1iyy h ASP 15 Ca -0.00 0.00 -0.18 0.00 0.02 0.00 0.00 57.03 56.87 1iyy h ASP 15 Cb 0.49 0.00 -0.03 0.00 0.22 0.00 0.00 39.33 40.01 1iyy h ASP 15 CO 0.01 0.10 -0.85 0.58 -1.72 0.00 0.00 179.24 177.35 1iyy h VAL 16 N 0.00 1.56 -0.33 -1.35 2.07 -0.75 -3.20 116.25 114.25 1iyy h VAL 16 Ca -0.00 -2.97 -0.01 0.00 0.82 0.00 0.00 66.70 64.54 1iyy h VAL 16 Cb 0.44 2.62 -0.02 0.00 -1.52 0.00 0.00 31.29 32.82 1iyy h VAL 16 CO 0.01 0.84 0.19 -1.28 0.02 0.00 0.00 177.57 177.34 1iyy h SER 17 N 0.00 0.41 0.15 0.57 0.87 0.18 0.73 113.55 116.45 1iyy h SER 17 Ca -0.01 -0.08 0.01 0.00 -1.23 0.00 0.00 61.79 60.48 1iyy h SER 17 Cb 1.56 -0.10 -0.02 0.00 -0.44 0.00 0.00 62.40 63.39 1iyy h SER 17 CO 0.11 0.37 -0.19 0.71 -0.53 0.00 0.00 176.83 177.30 1iyy h THR 18 N 0.41 0.58 0.00 2.23 1.35 -1.59 0.23 112.91 116.12 1iyy h THR 18 Ca 0.12 0.00 0.00 0.00 -0.55 0.00 0.00 66.41 65.98 1iyy h THR 18 Cb 0.05 0.58 0.00 0.00 -1.73 0.00 0.00 68.15 67.05 1iyy h THR 18 CO -0.02 0.00 0.00 0.00 -0.25 0.00 0.00 175.52 175.25 1iyy h ALA 19 N 0.41 1.00 -0.05 6.62 0.00 -1.49 -1.98 119.26 123.76 1iyy h ALA 19 Ca 0.01 0.00 -0.23 0.00 0.00 0.00 0.00 54.91 54.69 1iyy h ALA 19 Cb 0.38 0.00 0.01 0.00 0.00 0.00 0.00 17.79 18.18 1iyy h ALA 19 CO -0.08 0.00 -0.90 0.37 0.00 0.00 0.00 179.25 178.65 1iyy h GLN 20 N 0.00 0.60 0.00 0.00 -0.00 0.37 -2.74 115.11 113.34 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 0.27 0.15 0.00 0.00 0.00 0.00 0.00 27.48 27.90 1iyy h GLN 20 CO 0.00 1.19 0.00 0.00 0.00 0.00 0.00 178.83 180.02 1iyy n ALA 21 N -2.59 2.33 -0.01 3.38 0.00 -0.33 -3.08 120.51 120.21 1iyy n ALA 21 Ca -0.08 -0.12 -0.01 0.00 0.00 0.00 0.00 53.44 53.23 1iyy n ALA 21 Cb 0.81 -1.44 -0.00 0.00 0.00 0.00 0.00 19.45 18.82 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 3.24 -0.07 -0.09 0.00 0.00 -1.29 -2.11 119.26 118.95 1iyy h ALA 22 Ca 0.00 -0.01 0.02 0.00 0.00 0.00 0.00 54.91 54.92 1iyy h ALA 22 Cb 0.27 0.02 -0.00 0.00 0.00 0.00 0.00 17.79 18.08 1iyy h ALA 22 CO 0.00 -0.07 0.10 0.78 0.00 0.00 0.00 179.25 180.07 1iyy h GLY 23 N -0.80 0.00 0.80 0.00 0.00 -1.64 -1.32 103.07 100.11 1iyy h GLY 23 Ca -0.01 0.00 -0.12 0.00 0.00 0.00 0.00 47.33 47.20 1iyy h GLY 23 CO 0.01 0.00 -0.41 -1.82 0.00 0.00 0.00 176.54 174.32 1iyy h TYR 24 N 0.00 0.60 0.02 5.60 3.20 -1.60 -2.80 116.97 121.99 1iyy h TYR 24 Ca 0.04 -0.26 -0.00 0.00 3.14 0.00 0.00 58.73 61.65 1iyy h TYR 24 Cb 0.24 -0.10 -0.00 0.00 1.54 0.00 0.00 36.73 38.42 1iyy h TYR 24 CO 0.00 1.02 -0.02 0.37 -1.64 0.00 0.00 178.16 177.89 1iyy h GLN 25 N 0.02 -0.03 -0.94 1.82 4.15 -0.51 -1.86 115.11 117.76 1iyy h GLN 25 Ca -0.02 0.00 0.27 0.00 0.77 0.00 0.00 58.65 59.67 1iyy h GLN 25 Cb 1.06 0.01 -0.17 0.00 0.21 0.00 0.00 27.48 28.59 1iyy h GLN 25 CO 0.09 -0.02 0.15 1.25 -1.93 0.00 0.00 178.83 178.37 1iyy h LEU 26 N -0.03 -0.22 -0.07 -2.39 7.12 -1.66 0.35 115.31 118.40 1iyy h LEU 26 Ca -0.00 0.25 0.04 0.00 0.13 0.00 0.00 57.88 58.29 1iyy h LEU 26 Cb 0.03 0.38 -0.05 0.00 -0.53 0.00 0.00 40.66 40.49 1iyy h LEU 26 CO -0.00 -0.29 -0.29 -0.74 -0.13 0.00 0.00 178.44 176.99 1iyy h HIS 27 N 0.08 -0.79 -0.00 1.25 2.76 -1.18 -0.05 115.15 117.22 1iyy h HIS 27 Ca 0.60 0.03 0.00 0.00 -2.20 0.00 0.00 60.37 58.80 1iyy h HIS 27 Cb 1.28 0.36 0.00 0.00 1.55 0.00 0.00 27.41 30.60 1iyy h HIS 27 CO -0.36 -0.38 -0.01 -1.91 -1.30 0.00 0.00 177.93 173.97 1iyy n GLU 28 N -5.40 0.72 -0.11 5.26 0.00 0.29 -3.14 120.64 118.27 1iyy n GLU 28 Ca -0.04 -0.04 0.06 0.00 0.00 0.00 0.00 57.16 57.14 1iyy n GLU 28 Cb 0.31 -1.50 0.22 0.00 0.00 0.00 0.00 31.44 30.47 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 -1.10 1.37 -2.16 4.31 -0.08 0.95 -4.86 116.55 114.98 1iyy n ASP 29 Ca 0.19 -1.87 -0.09 0.00 -1.51 0.00 0.00 54.79 51.50 1iyy n ASP 29 Cb 0.19 -0.14 -0.01 0.00 2.34 0.00 0.00 41.12 43.49 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 0.97 -0.16 0.00 0.27 0.00 -1.19 -4.87 105.19 100.22 1iyy n GLY 30 Ca 0.11 0.00 0.00 0.00 0.00 0.00 0.00 46.02 46.13 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 -2.45 2.87 -2.77 1.61 4.07 -1.22 -5.12 120.64 117.62 1iyy n GLU 31 Ca -0.11 0.00 -0.07 0.00 -0.06 0.00 0.00 57.16 56.92 1iyy n GLU 31 Cb 0.52 0.00 -0.02 0.00 -0.06 0.00 0.00 31.44 31.88 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 -3.32 6.31 -1.04 -1.26 -4.77 114.28 110.20 1iyy n THR 32 Ca 0.00 -0.90 -0.20 0.00 -2.04 0.00 0.00 64.05 60.92 1iyy n THR 32 Cb 0.00 0.54 -0.00 0.00 -1.82 0.00 0.00 70.33 69.04 1iyy n THR 32 CO 0.00 0.00 0.00 0.68 -0.64 0.00 0.00 175.07 175.11 1iyy s VAL 33 N -2.62 2.65 0.37 12.58 -7.23 -1.26 -4.97 120.40 119.92 1iyy s VAL 33 Ca 0.15 -1.19 0.19 0.00 -1.81 0.00 0.00 61.98 59.32 1iyy s VAL 33 Cb -0.00 -2.83 0.38 0.00 0.56 0.00 0.00 36.38 34.48 1iyy s VAL 33 CO 0.10 0.00 1.68 1.23 -0.31 0.00 0.00 175.10 177.80 1iyy h GLY 34 N 0.76 1.73 -0.78 2.32 0.00 -1.83 -3.40 103.07 101.87 1iyy h GLY 34 Ca -0.39 -0.21 -0.45 0.00 0.00 0.00 0.00 47.33 46.28 1iyy h GLY 34 CO 0.51 -0.40 0.38 -0.56 0.00 0.00 0.00 176.54 176.47 1iyy s SER 35 N -4.88 3.22 0.26 0.19 0.01 -1.24 -4.91 113.70 106.35 1iyy s SER 35 Ca -0.09 0.48 -0.06 0.00 1.31 0.00 0.00 55.95 57.58 1iyy s SER 35 Cb 0.29 -0.68 0.49 0.00 0.21 0.00 0.00 66.02 66.32 1iyy s SER 35 CO 0.80 -2.68 1.60 0.78 0.41 0.00 0.00 173.24 174.15 1iyy h ASN 36 N -1.60 -0.53 0.00 2.44 2.35 -1.90 -3.46 115.58 112.88 1iyy h ASN 36 Ca -0.45 0.24 0.00 0.00 -0.55 0.00 0.00 56.30 55.53 1iyy h ASN 36 Cb 1.27 0.44 0.00 0.00 0.05 0.00 0.00 38.32 40.08 1iyy h ASN 36 CO 0.46 -0.25 0.00 -0.24 -1.65 0.00 0.00 177.43 175.74 1iyy n SER 37 N -5.45 0.00 0.00 5.81 2.88 -1.26 -4.64 113.62 110.96 1iyy n SER 37 Ca 0.15 0.00 0.00 0.00 -1.33 0.00 0.00 58.87 57.69 1iyy n SER 37 Cb 0.52 0.00 0.00 0.00 -0.75 0.00 0.00 64.21 63.98 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 1.78 0.00 -2.32 0.66 4.01 -1.26 -4.84 117.16 115.19 1iyy n TYR 38 Ca 0.00 0.00 -0.38 0.00 -0.16 0.00 0.00 57.90 57.36 1iyy n TYR 38 Cb 0.00 0.00 -0.03 0.00 -0.31 0.00 0.00 39.34 39.00 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 0.00 2.99 0.33 -0.72 0.04 -1.26 -4.54 135.00 131.84 1iyy s PRO 39 Ca 0.00 -0.13 0.07 0.00 0.04 0.00 0.00 61.00 60.99 1iyy s PRO 39 Cb 0.00 -4.56 -0.03 0.00 0.04 0.00 0.00 34.50 29.95 1iyy s PRO 39 CO 0.00 -2.51 0.27 0.72 0.04 0.00 0.00 177.00 175.52 1iyy n HIS 40 N 10.98 -0.74 -1.22 0.56 -0.00 -1.17 -4.67 115.22 118.95 1iyy n HIS 40 Ca 0.18 -2.74 -0.30 0.00 -0.00 0.00 0.00 57.72 54.86 1iyy n HIS 40 Cb 0.50 0.27 0.11 0.00 -0.00 0.00 0.00 29.99 30.88 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 -3.33 1.81 0.12 -0.41 0.00 -1.26 0.00 119.74 116.67 1iyy s LYS 41 Ca 0.38 1.03 0.07 0.00 0.00 0.00 0.00 55.97 57.45 1iyy s LYS 41 Cb 0.02 -1.86 -0.04 0.00 0.00 0.00 0.00 37.83 35.96 1iyy s LYS 41 CO 0.27 -1.91 -0.17 -0.47 0.00 0.00 0.00 175.35 173.07 1iyy s TYR 42 N -2.91 1.55 -0.33 1.78 5.04 -0.72 -4.00 117.35 117.76 1iyy s TYR 42 Ca 0.62 -0.49 0.01 0.00 -2.44 0.00 0.00 57.07 54.77 1iyy s TYR 42 Cb -0.18 -0.82 0.19 0.00 0.35 0.00 0.00 41.96 41.50 1iyy s TYR 42 CO 0.56 0.18 0.77 0.54 -1.34 0.00 0.00 175.55 176.27 1iyy s ASN 43 N -2.25 -1.15 0.00 4.32 4.22 -1.26 -3.21 114.94 115.61 1iyy s ASN 43 Ca 0.08 -0.18 0.00 0.00 -2.14 0.00 0.00 52.86 50.62 1iyy s ASN 43 Cb -0.07 1.60 0.00 0.00 1.28 0.00 0.00 41.25 44.06 1iyy s ASN 43 CO 0.04 -0.17 0.00 -3.20 -2.04 0.00 0.00 177.10 171.73 1iyy n ASN 44 N 4.79 0.76 -1.99 3.54 2.85 -1.26 -4.99 115.26 118.96 1iyy n ASN 44 Ca 0.08 0.00 -0.03 0.00 -0.11 0.00 0.00 54.58 54.52 1iyy n ASN 44 Cb 0.57 0.00 -0.01 0.00 1.24 0.00 0.00 39.78 41.59 1iyy n ASN 44 CO 0.00 0.00 0.00 0.00 -2.11 0.00 0.00 177.26 175.15 1iyy n TYR 45 N -1.81 -1.51 -0.47 1.20 4.11 -1.26 -4.64 117.16 112.77 1iyy n TYR 45 Ca 0.00 0.00 0.41 0.00 -0.00 0.00 0.00 57.90 58.31 1iyy n TYR 45 Cb 0.11 -1.37 0.63 0.00 -0.00 0.00 0.00 39.34 38.71 1iyy n TYR 45 CO 0.00 0.00 0.00 -1.91 -0.00 0.00 0.00 176.86 174.95 1iyy n GLU 46 N -2.08 0.01 0.00 -3.48 2.13 -1.26 -4.34 120.64 111.62 1iyy n GLU 46 Ca -0.03 1.05 0.00 0.00 0.66 0.00 0.00 57.16 58.84 1iyy n GLU 46 Cb 0.37 -2.53 0.00 0.00 0.27 0.00 0.00 31.44 29.56 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 -1.83 0.12 2.57 8.31 0.00 -1.26 -5.00 105.19 108.10 1iyy n GLY 47 Ca 0.34 0.00 -0.29 0.00 0.00 0.00 0.00 46.02 46.07 1iyy n GLY 47 CO 0.00 0.00 0.00 1.97 0.00 0.00 0.00 173.32 175.29 1iyy n PHE 48 N 0.00 1.86 -1.48 1.61 -1.74 -1.26 -4.95 117.46 111.49 1iyy n PHE 48 Ca 0.00 -2.01 -0.43 0.00 -0.56 0.00 0.00 57.45 54.45 1iyy n PHE 48 Cb 0.00 -1.34 -0.09 0.00 1.52 0.00 0.00 39.48 39.56 1iyy n PHE 48 CO 0.00 0.00 0.00 -3.47 -0.56 0.00 0.00 176.76 172.73 1iyy n ASP 49 N 0.60 1.36 -4.67 5.98 -0.08 -1.26 -4.88 116.55 113.61 1iyy n ASP 49 Ca 0.50 0.07 -0.30 0.00 -1.51 0.00 0.00 54.79 53.55 1iyy n ASP 49 Cb 0.49 -1.20 0.16 0.00 2.34 0.00 0.00 41.12 42.91 1iyy n ASP 49 CO 0.00 0.00 0.00 -0.36 0.12 0.00 0.00 177.20 176.96 1iyy s PHE 50 N 9.35 1.99 -0.25 -0.67 0.08 -1.26 -4.94 117.98 122.28 1iyy s PHE 50 Ca 1.17 1.40 0.13 0.00 0.12 0.00 0.00 56.93 59.76 1iyy s PHE 50 Cb -0.86 -3.18 0.58 0.00 -0.57 0.00 0.00 43.02 39.00 1iyy s PHE 50 CO 0.43 -2.72 1.54 0.45 -0.10 0.00 0.00 175.22 174.83 1iyy n SER 51 N -4.13 3.81 -0.05 1.36 2.88 -1.26 -4.63 113.62 111.59 1iyy n SER 51 Ca 0.08 -3.26 -0.02 0.00 -1.33 0.00 0.00 58.87 54.33 1iyy n SER 51 Cb 0.54 -0.62 -0.02 0.00 -0.75 0.00 0.00 64.21 63.36 1iyy n SER 51 CO 0.00 0.00 0.00 0.58 -1.23 0.00 0.00 175.04 174.39 1iyy h VAL 52 N 1.85 0.27 -1.63 2.46 2.07 -1.92 -3.50 116.25 115.85 1iyy h VAL 52 Ca 0.13 -1.20 0.32 0.00 0.82 0.00 0.00 66.70 66.76 1iyy h VAL 52 Cb 1.74 0.51 -0.11 0.00 -1.52 0.00 0.00 31.29 31.91 1iyy h VAL 52 CO 0.40 0.09 0.83 -0.55 0.02 0.00 0.00 177.57 178.36 1iyy s SER 53 N -5.67 -0.05 -0.02 0.57 0.15 -1.26 -5.03 113.70 102.40 1iyy s SER 53 Ca -0.04 -0.17 -0.24 0.00 0.70 0.00 0.00 55.95 56.20 1iyy s SER 53 Cb -0.00 0.18 -0.17 0.00 -1.71 0.00 0.00 66.02 64.31 1iyy s SER 53 CO 0.11 -0.33 1.12 0.28 1.20 0.00 0.00 173.24 175.62 1iyy h SER 54 N 2.00 -0.21 -0.96 5.45 0.02 -1.96 -3.39 113.55 114.50 1iyy h SER 54 Ca -0.29 -0.31 -0.45 0.00 -0.84 0.00 0.00 61.79 59.91 1iyy h SER 54 Cb 1.20 0.05 -0.07 0.00 0.14 0.00 0.00 62.40 63.72 1iyy h SER 54 CO 0.29 0.25 1.12 -2.16 -1.14 0.00 0.00 176.83 175.19 1iyy s PRO 55 N -4.15 3.06 0.04 3.45 0.04 -1.26 -4.91 135.00 131.27 1iyy s PRO 55 Ca -0.14 -0.67 -0.01 0.00 0.04 0.00 0.00 61.00 60.23 1iyy s PRO 55 Cb 0.01 -5.17 0.01 0.00 0.04 0.00 0.00 34.50 29.39 1iyy s PRO 55 CO 0.55 -2.79 0.05 0.66 0.04 0.00 0.00 177.00 175.51 1iyy n TYR 56 N 11.45 -3.87 -3.29 0.56 4.01 -1.20 -4.62 117.16 120.21 1iyy n TYR 56 Ca 0.36 -0.04 -0.00 0.00 -0.16 0.00 0.00 57.90 58.05 1iyy n TYR 56 Cb 0.49 -0.04 -0.03 0.00 -0.31 0.00 0.00 39.34 39.45 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 -1.10 -1.36 0.19 -0.72 2.02 0.34 -1.76 117.35 114.96 1iyy s TYR 57 Ca 0.03 1.60 -0.27 0.00 -0.37 0.00 0.00 57.07 58.06 1iyy s TYR 57 Cb -0.00 0.47 -0.08 0.00 -0.40 0.00 0.00 41.96 41.95 1iyy s TYR 57 CO 0.02 -0.79 0.84 -1.83 -1.57 0.00 0.00 175.55 172.21 1iyy s GLU 58 N 2.78 4.68 -0.27 -0.62 -1.05 0.10 -2.55 118.70 121.77 1iyy s GLU 58 Ca 0.14 1.28 -0.24 0.00 -0.15 0.00 0.00 54.97 56.00 1iyy s GLU 58 Cb -0.15 -3.27 0.08 0.00 -0.44 0.00 0.00 34.13 30.35 1iyy s GLU 58 CO -0.19 0.54 0.75 -0.46 0.95 0.00 0.00 175.26 176.85 1iyy s TRP 59 N -1.12 -0.77 0.42 4.83 -0.11 -1.02 -3.07 118.94 118.09 1iyy s TRP 59 Ca 0.38 1.86 -0.24 0.00 1.22 0.00 0.00 56.10 59.32 1iyy s TRP 59 Cb -0.24 0.30 -0.08 0.00 -1.50 0.00 0.00 33.47 31.95 1iyy s TRP 59 CO 0.28 -0.37 1.15 -1.25 -4.62 0.00 0.00 176.95 172.14 1iyy s PRO 60 N 0.44 3.96 -0.09 5.86 0.04 -1.26 -1.52 135.00 142.43 1iyy s PRO 60 Ca -0.00 1.76 -0.01 0.00 0.04 0.00 0.00 61.00 62.78 1iyy s PRO 60 Cb -0.05 -2.55 -0.03 0.00 0.04 0.00 0.00 34.50 31.91 1iyy s PRO 60 CO -0.01 -0.37 -0.03 -1.50 0.04 0.00 0.00 177.00 175.13 1iyy s ILE 61 N -1.50 4.05 0.34 0.56 1.10 -1.25 -4.77 121.20 119.72 1iyy s ILE 61 Ca 0.60 -0.34 0.06 0.00 -0.51 0.00 0.00 60.65 60.45 1iyy s ILE 61 Cb -0.28 -2.70 -0.07 0.00 0.15 0.00 0.00 42.46 39.56 1iyy s ILE 61 CO 0.35 0.58 0.01 -0.76 -2.11 0.00 0.00 174.94 173.02 1iyy s LEU 62 N -0.63 2.47 0.00 8.50 1.43 -1.26 -4.91 118.68 124.28 1iyy s LEU 62 Ca 0.10 -1.33 0.00 0.00 -1.03 0.00 0.00 54.13 51.87 1iyy s LEU 62 Cb -0.12 -0.61 0.00 0.00 0.03 0.00 0.00 46.19 45.49 1iyy s LEU 62 CO 0.02 -0.49 0.45 -0.24 0.23 0.00 0.00 176.35 176.33 1iyy n SER 63 N -0.75 0.91 -1.48 2.29 2.88 -1.26 -4.93 113.62 111.28 1iyy n SER 63 Ca -0.04 -1.02 0.00 0.00 -1.33 0.00 0.00 58.87 56.49 1iyy n SER 63 Cb 0.66 0.00 0.00 0.00 -0.75 0.00 0.00 64.21 64.12 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 -0.01 0.00 -3.44 -3.46 7.64 -1.26 -5.01 113.62 108.09 1iyy n SER 64 Ca 0.00 -0.65 -0.38 0.00 1.01 0.00 0.00 58.87 58.85 1iyy n SER 64 Cb 0.03 0.00 0.01 0.00 -1.01 0.00 0.00 64.21 63.24 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 5.00 6.00 3.12 0.23 0.00 -1.26 -4.87 105.19 113.41 1iyy n GLY 65 Ca 0.00 -2.62 0.02 0.00 0.00 0.00 0.00 46.02 43.42 1iyy n GLY 65 CO 0.00 0.00 0.00 -0.35 0.00 0.00 0.00 173.32 172.97 1iyy s ASP 66 N -1.78 -1.25 0.41 1.61 2.15 -1.26 -5.14 116.67 111.41 1iyy s ASP 66 Ca 0.42 0.53 -0.25 0.00 0.43 0.00 0.00 52.55 53.69 1iyy s ASP 66 Cb 0.23 1.99 -0.11 0.00 -0.30 0.00 0.00 42.92 44.73 1iyy s ASP 66 CO -0.15 -0.28 1.00 0.52 -0.17 0.00 0.00 175.17 176.09 1iyy n VAL 67 N 5.42 2.38 -1.71 1.11 0.31 -1.26 -4.71 118.33 119.86 1iyy n VAL 67 Ca 0.01 -0.50 -0.60 0.00 -0.01 0.00 0.00 64.34 63.24 1iyy n VAL 67 Cb 0.52 -1.13 -0.08 0.00 -0.91 0.00 0.00 33.84 32.24 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 -0.43 1.93 -1.85 3.52 4.19 -1.26 -4.72 117.16 118.54 1iyy n TYR 68 Ca 0.09 0.70 -0.05 0.00 3.31 0.00 0.00 57.90 61.95 1iyy n TYR 68 Cb 0.38 -2.39 -0.05 0.00 0.49 0.00 0.00 39.34 37.77 1iyy n TYR 68 CO 0.00 0.00 0.00 -1.13 0.91 0.00 0.00 176.86 176.64 1iyy n SER 69 N 4.82 -0.70 0.01 2.98 3.41 -1.26 -4.65 113.62 118.23 1iyy n SER 69 Ca 0.27 -1.40 -0.01 0.00 -0.26 0.00 0.00 58.87 57.48 1iyy n SER 69 Cb 0.09 0.21 -0.00 0.00 -0.26 0.00 0.00 64.21 64.24 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 0.00 -0.05 0.00 5.00 0.00 -1.26 -3.70 105.19 105.18 1iyy n GLY 70 Ca -0.19 -0.02 0.00 0.00 0.00 0.00 0.00 46.02 45.81 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 3.10 4.18 2.90 -0.02 0.00 -1.26 -4.36 105.19 109.73 1iyy n GLY 71 Ca -0.01 -0.98 -0.01 0.00 0.00 0.00 0.00 46.02 45.02 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 0.00 -6.38 0.00 1.61 3.41 -1.26 -4.98 113.62 106.03 1iyy n SER 72 Ca 0.00 1.04 0.00 0.00 -0.26 0.00 0.00 58.87 59.65 1iyy n SER 72 Cb 0.00 -3.67 0.00 0.00 -0.26 0.00 0.00 64.21 60.28 1iyy n SER 72 CO 0.00 0.00 0.00 -0.81 -0.16 0.00 0.00 175.04 174.07 1iyy n PRO 73 N 1.26 0.00 0.00 4.33 -0.04 -1.26 -5.09 135.00 134.20 1iyy n PRO 73 Ca -0.06 0.38 0.00 0.00 -0.04 0.00 0.00 63.50 63.78 1iyy n PRO 73 Cb 0.26 -0.91 0.00 0.00 -0.04 0.00 0.00 33.50 32.82 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 1.98 0.33 7.00 0.55 0.00 -1.26 -5.01 105.19 108.78 1iyy n GLY 74 Ca 0.00 -0.80 0.00 0.00 0.00 0.00 0.00 46.02 45.22 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 0.74 0.00 -0.89 4.61 0.00 -0.55 -4.80 120.51 119.62 1iyy n ALA 75 Ca 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53.44 53.44 1iyy n ALA 75 Cb 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19.45 19.45 1iyy n ALA 75 CO 0.00 0.00 0.00 -0.25 0.00 0.00 0.00 177.50 177.25 1iyy n ASP 76 N -2.61 -0.44 -3.34 0.00 9.92 -1.26 -3.14 116.55 115.68 1iyy n ASP 76 Ca 0.00 0.41 -0.05 0.00 -0.53 0.00 0.00 54.79 54.62 1iyy n ASP 76 Cb 0.00 -0.62 -0.06 0.00 -0.64 0.00 0.00 41.12 39.79 1iyy n ASP 76 CO 0.00 0.00 0.00 -0.60 0.13 0.00 0.00 177.20 176.73 1iyy s ARG 77 N 0.00 0.41 0.31 -1.24 3.52 0.33 -3.90 118.95 118.39 1iyy s ARG 77 Ca 0.00 0.74 -0.06 0.00 -0.13 0.00 0.00 55.73 56.29 1iyy s ARG 77 Cb 0.00 -0.08 -0.05 0.00 -1.56 0.00 0.00 34.95 33.26 1iyy s ARG 77 CO 0.00 -0.58 0.59 0.54 -0.81 0.00 0.00 175.30 175.04 1iyy s VAL 78 N 2.65 4.99 0.37 7.11 0.11 -0.58 0.53 120.40 135.58 1iyy s VAL 78 Ca 0.13 0.12 0.08 0.00 -2.93 0.00 0.00 61.98 59.39 1iyy s VAL 78 Cb -0.15 -3.74 -0.07 0.00 -1.53 0.00 0.00 36.38 30.89 1iyy s VAL 78 CO -0.17 -0.37 -0.05 -0.69 -3.33 0.00 0.00 175.10 170.49 1iyy s VAL 79 N -2.15 2.11 0.12 2.04 1.01 -1.00 -2.44 120.40 120.08 1iyy s VAL 79 Ca 0.45 -2.12 -0.17 0.00 0.00 0.00 0.00 61.98 60.14 1iyy s VAL 79 Cb -0.11 -2.78 0.06 0.00 0.00 0.00 0.00 36.38 33.55 1iyy s VAL 79 CO 0.31 -0.12 0.79 2.22 0.00 0.00 0.00 175.10 178.29 1iyy n PHE 80 N -0.85 -1.05 0.00 5.22 -1.74 -1.06 -1.53 117.46 116.45 1iyy n PHE 80 Ca -0.05 -0.89 0.00 0.00 -0.56 0.00 0.00 57.45 55.95 1iyy n PHE 80 Cb 0.65 0.43 0.00 0.00 1.52 0.00 0.00 39.48 42.08 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 -1.08 3.25 0.00 5.98 0.23 -1.26 -0.50 115.26 121.87 1iyy n ASN 81 Ca -0.01 0.00 0.00 0.00 -0.53 0.00 0.00 54.58 54.04 1iyy n ASN 81 Cb 0.43 0.05 0.00 0.00 -2.08 0.00 0.00 39.78 38.18 1iyy n ASN 81 CO 0.00 0.00 0.00 -0.62 -0.93 0.00 0.00 177.26 175.71 1iyy n GLU 82 N -2.21 0.00 -0.83 -3.83 1.02 -1.26 -4.89 120.64 108.63 1iyy n GLU 82 Ca 0.00 0.00 0.07 0.00 -0.02 0.00 0.00 57.16 57.21 1iyy n GLU 82 Cb 0.39 0.00 0.38 0.00 -0.02 0.00 0.00 31.44 32.19 1iyy n GLU 82 CO 0.00 0.00 0.00 -1.71 1.18 0.00 0.00 177.13 176.60 1iyy n ASN 83 N 0.00 5.41 -1.73 1.62 2.85 -1.26 -4.89 115.26 117.27 1iyy n ASN 83 Ca 0.00 -2.85 -0.13 0.00 -0.11 0.00 0.00 54.58 51.49 1iyy n ASN 83 Cb 0.00 -0.67 -0.04 0.00 1.24 0.00 0.00 39.78 40.31 1iyy n ASN 83 CO 0.00 0.00 0.00 -0.46 -2.11 0.00 0.00 177.26 174.69 1iyy n ASN 84 N 0.61 -3.65 -0.05 1.20 0.23 -1.26 -4.75 115.26 107.59 1iyy n ASN 84 Ca 0.26 0.28 0.17 0.00 -0.53 0.00 0.00 54.58 54.75 1iyy n ASN 84 Cb 1.13 -3.30 0.60 0.00 -2.08 0.00 0.00 39.78 36.13 1iyy n ASN 84 CO 0.00 0.00 0.00 1.56 -0.93 0.00 0.00 177.26 177.89 1iyy h GLN 85 N 0.00 0.18 -1.94 -3.83 4.20 -1.93 -3.47 115.11 108.33 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 0.98 -0.04 0.00 0.00 0.30 0.00 0.00 27.48 28.71 1iyy h GLN 85 CO 0.38 0.12 0.00 -0.11 -0.67 0.00 0.00 178.83 178.56 1iyy n LEU 86 N -4.43 -1.52 -0.03 1.46 -0.00 -1.26 -4.97 117.00 106.25 1iyy n LEU 86 Ca 0.10 0.00 -0.15 0.00 -0.00 0.00 0.00 56.01 55.96 1iyy n LEU 86 Cb 0.51 -0.76 -0.09 0.00 -0.00 0.00 0.00 43.42 43.09 1iyy n LEU 86 CO 0.35 0.00 0.40 0.00 -0.00 0.00 0.00 177.39 178.14 1iyy h ALA 87 N 0.00 0.17 0.00 1.96 0.00 -1.60 -3.46 119.26 116.33 1iyy h ALA 87 Ca 0.00 -0.47 0.00 0.00 0.00 0.00 0.00 54.91 54.44 1iyy h ALA 87 Cb 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 17.79 17.78 1iyy h ALA 87 CO 0.00 0.29 0.00 0.41 0.00 0.00 0.00 179.25 179.95 1iyy n GLY 88 N 0.69 -0.56 2.45 0.00 0.00 -1.26 -4.69 105.19 101.82 1iyy n GLY 88 Ca -0.08 -0.76 -0.27 0.00 0.00 0.00 0.00 46.02 44.91 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 -3.56 0.55 0.47 1.61 1.01 -1.26 -2.38 120.40 116.84 1iyy s VAL 89 Ca 0.00 -2.69 -0.19 0.00 0.00 0.00 0.00 61.98 59.10 1iyy s VAL 89 Cb 0.00 -1.39 -0.09 0.00 0.00 0.00 0.00 36.38 34.89 1iyy s VAL 89 CO 0.00 -1.19 0.96 0.27 0.00 0.00 0.00 175.10 175.15 1iyy s ILE 90 N 0.04 4.46 -0.05 2.22 -4.36 0.19 -2.60 121.20 121.10 1iyy s ILE 90 Ca 0.31 1.35 0.05 0.00 -0.26 0.00 0.00 60.65 62.10 1iyy s ILE 90 Cb 0.00 -3.66 -0.02 0.00 1.25 0.00 0.00 42.46 40.03 1iyy s ILE 90 CO -0.17 -0.50 -0.19 0.28 0.24 0.00 0.00 174.94 174.61 1iyy s THR 91 N -2.39 2.68 -1.35 8.37 -1.32 -1.08 0.12 115.64 120.66 1iyy s THR 91 Ca 0.60 -0.86 -0.07 0.00 -1.21 0.00 0.00 61.69 60.15 1iyy s THR 91 Cb -0.09 -2.02 0.04 0.00 -1.51 0.00 0.00 72.50 68.92 1iyy s THR 91 CO 0.22 0.58 2.63 1.57 -2.21 0.00 0.00 174.62 177.41 1iyy n HIS 92 N 2.48 2.43 0.00 9.09 -0.00 -1.19 -3.72 115.22 124.31 1iyy n HIS 92 Ca -0.17 -2.84 0.00 0.00 0.46 0.00 0.00 57.72 55.17 1iyy n HIS 92 Cb 0.52 -2.03 0.00 0.00 -0.12 0.00 0.00 29.99 28.36 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 2.31 0.00 0.24 3.57 -1.04 -0.11 -1.49 114.28 117.77 1iyy n THR 93 Ca 0.67 0.00 0.13 0.00 -2.04 0.00 0.00 64.05 62.81 1iyy n THR 93 Cb 0.27 0.00 0.70 0.00 -1.82 0.00 0.00 70.33 69.48 1iyy n THR 93 CO 0.00 0.00 0.00 1.23 -0.64 0.00 0.00 175.07 175.66 1iyy h GLY 94 N 0.00 0.00 -1.13 3.41 0.00 -1.68 -3.42 103.07 100.25 1iyy h GLY 94 Ca 0.00 0.00 -0.63 0.00 0.00 0.00 0.00 47.33 46.70 1iyy h GLY 94 CO 0.00 0.00 -0.56 0.00 0.00 0.00 0.00 176.54 175.98 1iyy s ALA 95 N -3.75 3.45 -0.09 3.60 0.00 -1.19 -5.02 121.76 118.76 1iyy s ALA 95 Ca -0.03 -1.39 -0.41 0.00 0.00 0.00 0.00 51.96 50.13 1iyy s ALA 95 Cb 0.07 0.22 -0.20 0.00 0.00 0.00 0.00 23.12 23.22 1iyy s ALA 95 CO 0.23 -0.12 1.16 0.45 0.00 0.00 0.00 175.76 177.48 1iyy n SER 96 N -1.09 0.21 0.00 0.00 2.88 -1.26 -3.14 113.62 111.22 1iyy n SER 96 Ca -0.11 1.16 0.00 0.00 -1.33 0.00 0.00 58.87 58.59 1iyy n SER 96 Cb 0.67 -0.91 0.00 0.00 -0.75 0.00 0.00 64.21 63.22 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 1.94 0.54 1.97 0.46 0.00 -1.26 -3.72 105.19 105.12 1iyy n GLY 97 Ca 0.22 0.60 0.00 0.00 0.00 0.00 0.00 46.02 46.84 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 3.25 -0.09 -0.41 1.61 0.23 -1.19 -4.09 115.26 114.58 1iyy n ASN 98 Ca 0.00 0.29 0.02 0.00 -0.53 0.00 0.00 54.58 54.36 1iyy n ASN 98 Cb 0.00 0.24 -0.00 0.00 -2.08 0.00 0.00 39.78 37.93 1iyy n ASN 98 CO 0.00 0.00 0.00 -3.20 -0.93 0.00 0.00 177.26 173.13 1iyy n ASN 99 N -3.08 -2.47 -3.98 0.53 5.15 -1.24 -0.93 115.26 109.24 1iyy n ASN 99 Ca 0.00 0.15 -0.22 0.00 -0.60 0.00 0.00 54.58 53.91 1iyy n ASN 99 Cb 0.00 -0.51 -0.16 0.00 -0.53 0.00 0.00 39.78 38.58 1iyy n ASN 99 CO 0.00 0.00 0.00 -0.36 1.40 0.00 0.00 177.26 178.30 1iyy s PHE 100 N -0.38 1.10 -0.11 1.20 0.40 -1.25 -3.44 117.98 115.49 1iyy s PHE 100 Ca 0.00 -0.34 -0.06 0.00 -0.60 0.00 0.00 56.93 55.92 1iyy s PHE 100 Cb 0.00 -0.83 0.04 0.00 0.51 0.00 0.00 43.02 42.74 1iyy s PHE 100 CO 0.00 -0.19 0.27 0.14 0.70 0.00 0.00 175.22 176.14 1iyy s VAL 101 N 0.57 -0.03 0.19 -0.44 -7.23 -1.25 -4.82 120.40 107.39 1iyy s VAL 101 Ca -0.10 0.12 -0.32 0.00 -1.81 0.00 0.00 61.98 59.86 1iyy s VAL 101 Cb -0.13 -0.41 -0.15 0.00 0.56 0.00 0.00 36.38 36.26 1iyy s VAL 101 CO 0.02 0.05 1.33 -1.84 -0.31 0.00 0.00 175.10 174.34 1iyy n GLU 102 N 4.02 1.66 -2.03 4.82 0.28 -1.26 -2.64 120.64 125.48 1iyy n GLU 102 Ca -0.23 0.59 -0.37 0.00 -0.16 0.00 0.00 57.16 56.99 1iyy n GLU 102 Cb 0.54 -2.20 0.02 0.00 1.43 0.00 0.00 31.44 31.24 1iyy n GLU 102 CO 0.00 0.00 0.00 0.00 -0.16 0.00 0.00 177.13 176.97