#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 2.28 -4.71 0.00 -0.08 -1.10 -4.85 116.55 108.10 1iyy n ASP 3 Ca 0.00 -0.05 -0.41 0.00 -1.51 0.00 0.00 54.79 52.82 1iyy n ASP 3 Cb 0.00 -0.37 -0.04 0.00 2.34 0.00 0.00 41.12 43.05 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 -2.40 3.58 -0.18 -0.67 2.02 -0.66 -4.96 117.35 114.08 1iyy s TYR 4 Ca -0.28 1.44 -0.04 0.00 -0.37 0.00 0.00 57.07 57.83 1iyy s TYR 4 Cb 0.08 -2.98 0.06 0.00 -0.40 0.00 0.00 41.96 38.72 1iyy s TYR 4 CO 0.45 -0.02 0.06 0.99 -1.57 0.00 0.00 175.55 175.46 1iyy s THR 5 N 1.15 0.23 -0.91 -0.71 2.01 -1.26 -1.23 115.64 114.92 1iyy s THR 5 Ca 0.44 -0.35 0.16 0.00 0.31 0.00 0.00 61.69 62.25 1iyy s THR 5 Cb -0.19 -0.79 0.52 0.00 0.01 0.00 0.00 72.50 72.05 1iyy s THR 5 CO 0.21 -0.23 1.44 0.00 -0.69 0.00 0.00 174.62 175.36 1iyy n GLY 7 N 0.59 1.70 2.36 0.00 0.00 -1.26 -4.85 105.19 103.73 1iyy n GLY 7 Ca 0.20 -0.40 -0.15 0.00 0.00 0.00 0.00 46.02 45.67 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 -4.38 -0.07 1.61 2.88 -1.26 -4.82 113.62 107.58 1iyy n SER 8 Ca 0.00 0.18 -0.22 0.00 -1.33 0.00 0.00 58.87 57.51 1iyy n SER 8 Cb 0.00 -3.76 -0.12 0.00 -0.75 0.00 0.00 64.21 59.57 1iyy n SER 8 CO 0.00 0.00 0.00 0.59 -1.23 0.00 0.00 175.04 174.40 1iyy n ASN 9 N -1.60 2.01 -3.89 -3.46 3.02 -1.26 -4.98 115.26 105.09 1iyy n ASN 9 Ca -0.17 0.20 -0.25 0.00 -0.03 0.00 0.00 54.58 54.34 1iyy n ASN 9 Cb 0.60 -0.79 -0.00 0.00 -0.61 0.00 0.00 39.78 38.98 1iyy n ASN 9 CO 0.00 0.00 0.00 0.00 -2.62 0.00 0.00 177.26 174.64 1iyy s TYR 11 N -3.83 3.31 -0.28 0.00 1.51 -0.36 -4.60 117.35 113.10 1iyy s TYR 11 Ca 0.05 0.99 -0.25 0.00 -1.01 0.00 0.00 57.07 56.85 1iyy s TYR 11 Cb -0.03 -2.93 -0.00 0.00 -0.11 0.00 0.00 41.96 38.89 1iyy s TYR 11 CO 0.87 -0.33 0.84 0.45 -1.11 0.00 0.00 175.55 176.26 1iyy s SER 12 N 1.37 6.77 0.60 2.29 0.15 -1.26 -1.66 113.70 121.95 1iyy s SER 12 Ca 0.31 0.87 0.31 0.00 0.70 0.00 0.00 55.95 58.14 1iyy s SER 12 Cb -0.15 -2.43 1.13 0.00 -1.71 0.00 0.00 66.02 62.85 1iyy s SER 12 CO 0.08 -0.60 1.42 0.77 1.20 0.00 0.00 173.24 176.11 1iyy h SER 13 N 7.92 0.00 0.46 5.45 4.64 -1.93 0.49 113.55 130.57 1iyy h SER 13 Ca -0.23 0.00 -0.02 0.00 -0.47 0.00 0.00 61.79 61.06 1iyy h SER 13 Cb 1.09 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 63.19 1iyy h SER 13 CO 0.89 0.00 -0.22 -1.28 -0.87 0.00 0.00 176.83 175.35 1iyy h SER 14 N 0.00 -0.52 0.69 4.97 0.87 -2.00 0.27 113.55 117.83 1iyy h SER 14 Ca 0.54 -0.02 -0.06 0.00 -1.23 0.00 0.00 61.79 61.02 1iyy h SER 14 Cb 2.88 0.14 -0.01 0.00 -0.44 0.00 0.00 62.40 64.97 1iyy h SER 14 CO -0.01 -0.31 -0.29 0.44 -0.53 0.00 0.00 176.83 176.13 1iyy h ASP 15 N -0.70 0.00 0.62 6.23 5.19 -0.50 -1.37 116.42 125.88 1iyy h ASP 15 Ca -0.06 0.00 -0.04 0.00 -0.62 0.00 0.00 57.03 56.30 1iyy h ASP 15 Cb 0.52 0.00 -0.01 0.00 0.18 0.00 0.00 39.33 40.02 1iyy h ASP 15 CO 0.10 0.29 -0.21 0.58 -3.12 0.00 0.00 179.24 176.88 1iyy h VAL 16 N 0.00 0.66 -0.37 -1.35 2.07 -0.43 -2.45 116.25 114.38 1iyy h VAL 16 Ca -0.00 -0.92 -0.05 0.00 0.82 0.00 0.00 66.70 66.55 1iyy h VAL 16 Cb 0.71 1.59 -0.01 0.00 -1.52 0.00 0.00 31.29 32.06 1iyy h VAL 16 CO 0.04 0.20 0.04 -1.28 0.02 0.00 0.00 177.57 176.60 1iyy h SER 17 N 0.00 0.59 0.07 0.57 0.87 0.70 0.71 113.55 117.07 1iyy h SER 17 Ca -0.00 -0.27 0.00 0.00 -1.23 0.00 0.00 61.79 60.29 1iyy h SER 17 Cb 0.57 -0.16 -0.01 0.00 -0.44 0.00 0.00 62.40 62.37 1iyy h SER 17 CO 0.03 0.72 -0.07 0.74 -0.53 0.00 0.00 176.83 177.72 1iyy h THR 18 N 0.45 0.85 0.00 2.23 2.02 -1.47 0.34 112.91 117.33 1iyy h THR 18 Ca 0.11 0.00 0.00 0.00 0.77 0.00 0.00 66.41 67.29 1iyy h THR 18 Cb 0.39 0.85 0.00 0.00 -1.74 0.00 0.00 68.15 67.64 1iyy h THR 18 CO 0.01 0.00 0.00 0.00 0.37 0.00 0.00 175.52 175.90 1iyy h ALA 19 N 0.77 1.00 0.00 6.16 0.00 -1.25 -0.54 119.26 125.39 1iyy h ALA 19 Ca 0.00 0.00 -0.12 0.00 0.00 0.00 0.00 54.91 54.79 1iyy h ALA 19 Cb 0.14 0.00 -0.02 0.00 0.00 0.00 0.00 17.79 17.92 1iyy h ALA 19 CO -0.02 0.00 -0.70 1.96 0.00 0.00 0.00 179.25 180.49 1iyy h GLN 20 N 0.00 0.00 -0.00 0.00 7.50 0.40 -3.11 115.11 119.90 1iyy h GLN 20 Ca 0.00 0.00 0.00 0.00 0.50 0.00 0.00 58.65 59.15 1iyy h GLN 20 Cb 0.24 0.00 0.00 0.00 0.05 0.00 0.00 27.48 27.77 1iyy h GLN 20 CO 0.00 0.46 -0.25 0.00 -1.50 0.00 0.00 178.83 177.54 1iyy n ALA 21 N -2.26 3.00 -0.04 3.87 0.00 0.66 -3.23 120.51 122.51 1iyy n ALA 21 Ca -0.00 -0.28 -0.01 0.00 0.00 0.00 0.00 53.44 53.14 1iyy n ALA 21 Cb 0.76 -1.26 -0.00 0.00 0.00 0.00 0.00 19.45 18.94 1iyy n ALA 21 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.50 177.50 1iyy h ALA 22 N 3.27 0.00 -0.91 0.00 0.00 -1.42 -1.45 119.26 118.75 1iyy h ALA 22 Ca 0.00 -0.19 0.26 0.00 0.00 0.00 0.00 54.91 54.98 1iyy h ALA 22 Cb 0.46 0.15 -0.04 0.00 0.00 0.00 0.00 17.79 18.36 1iyy h ALA 22 CO 0.00 0.15 0.65 0.78 0.00 0.00 0.00 179.25 180.83 1iyy h GLY 23 N -0.63 0.03 0.30 0.00 0.00 -1.71 0.38 103.07 101.44 1iyy h GLY 23 Ca 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 47.33 47.31 1iyy h GLY 23 CO 0.00 -0.00 -0.09 -1.82 0.00 0.00 0.00 176.54 174.63 1iyy h TYR 24 N 0.01 -0.23 0.08 5.60 3.20 -1.65 -2.38 116.97 121.59 1iyy h TYR 24 Ca 0.43 -0.01 -0.00 0.00 3.14 0.00 0.00 58.73 62.30 1iyy h TYR 24 Cb 1.72 0.08 -0.01 0.00 1.54 0.00 0.00 36.73 40.06 1iyy h TYR 24 CO -0.00 0.12 -0.12 0.37 -1.64 0.00 0.00 178.16 176.88 1iyy h GLN 25 N -0.96 -0.20 -1.20 1.82 4.15 -0.01 -0.78 115.11 117.92 1iyy h GLN 25 Ca -0.03 0.01 0.40 0.00 0.77 0.00 0.00 58.65 59.81 1iyy h GLN 25 Cb 0.46 0.05 -0.13 0.00 0.21 0.00 0.00 27.48 28.06 1iyy h GLN 25 CO 0.04 -0.14 0.75 1.25 -1.93 0.00 0.00 178.83 178.80 1iyy h LEU 26 N -0.21 0.32 0.30 -2.39 5.85 -1.14 0.51 115.31 118.55 1iyy h LEU 26 Ca -0.01 0.16 -0.01 0.00 0.84 0.00 0.00 57.88 58.85 1iyy h LEU 26 Cb 0.20 0.13 0.00 0.00 0.37 0.00 0.00 40.66 41.36 1iyy h LEU 26 CO -0.04 -0.18 -0.14 -0.74 -0.34 0.00 0.00 178.44 176.99 1iyy h HIS 27 N 0.15 -0.37 -0.18 1.25 2.76 -0.63 -2.53 115.15 115.59 1iyy h HIS 27 Ca 0.79 -0.01 0.00 0.00 -2.20 0.00 0.00 60.37 58.95 1iyy h HIS 27 Cb 2.27 0.12 0.00 0.00 1.55 0.00 0.00 27.41 31.36 1iyy h HIS 27 CO -0.01 -0.18 0.00 -1.91 -1.30 0.00 0.00 177.93 174.53 1iyy n GLU 28 N -5.23 1.56 0.01 5.26 2.13 0.74 -3.56 120.64 121.54 1iyy n GLU 28 Ca -0.10 -0.85 0.11 0.00 0.66 0.00 0.00 57.16 56.98 1iyy n GLU 28 Cb 0.20 -1.29 -0.11 0.00 0.27 0.00 0.00 31.44 30.51 1iyy n GLU 28 CO 0.00 0.00 0.00 -0.25 -0.41 0.00 0.00 177.13 176.47 1iyy n ASP 29 N 0.12 0.40 0.00 4.31 9.92 0.14 -4.95 116.55 126.49 1iyy n ASP 29 Ca 0.12 -0.22 0.00 0.00 -0.53 0.00 0.00 54.79 54.16 1iyy n ASP 29 Cb 0.24 1.43 0.00 0.00 -0.64 0.00 0.00 41.12 42.15 1iyy n ASP 29 CO 0.00 0.00 0.00 0.61 0.13 0.00 0.00 177.20 177.94 1iyy n GLY 30 N 1.32 2.46 3.91 0.44 0.00 -1.08 -5.01 105.19 107.23 1iyy n GLY 30 Ca -0.01 0.00 -0.27 0.00 0.00 0.00 0.00 46.02 45.74 1iyy n GLY 30 CO 0.00 0.00 0.00 1.85 0.00 0.00 0.00 173.32 175.17 1iyy s GLU 31 N -0.21 2.89 0.33 1.61 2.56 -1.23 -5.07 118.70 119.57 1iyy s GLU 31 Ca 0.00 0.08 0.03 0.00 0.00 0.00 0.00 54.97 55.09 1iyy s GLU 31 Cb 0.00 -2.22 -0.05 0.00 2.00 0.00 0.00 34.13 33.86 1iyy s GLU 31 CO 0.00 -0.78 0.08 0.95 -0.56 0.00 0.00 175.26 174.95 1iyy s THR 32 N -3.07 0.94 0.72 -1.70 -4.23 -1.26 -4.64 115.64 102.40 1iyy s THR 32 Ca 0.55 -2.00 -0.10 0.00 -1.18 0.00 0.00 61.69 58.95 1iyy s THR 32 Cb -0.11 -2.68 0.04 0.00 1.34 0.00 0.00 72.50 71.09 1iyy s THR 32 CO 0.46 0.00 1.09 0.68 -0.54 0.00 0.00 174.62 176.32 1iyy s VAL 33 N -3.38 2.92 0.54 2.29 -7.23 -1.26 -4.91 120.40 109.37 1iyy s VAL 33 Ca 0.35 0.20 0.27 0.00 -1.81 0.00 0.00 61.98 60.99 1iyy s VAL 33 Cb 0.07 -3.28 0.41 0.00 0.56 0.00 0.00 36.38 34.15 1iyy s VAL 33 CO 0.15 -0.35 1.97 1.23 -0.31 0.00 0.00 175.10 177.79 1iyy h GLY 34 N -0.72 0.00 0.00 2.32 0.00 -1.77 -3.36 103.07 99.53 1iyy h GLY 34 Ca -0.45 0.00 0.00 0.00 0.00 0.00 0.00 47.33 46.88 1iyy h GLY 34 CO 0.64 0.00 0.00 -1.26 0.00 0.00 0.00 176.54 175.92 1iyy n SER 35 N -4.25 0.00 -3.58 0.19 2.88 -1.24 -4.83 113.62 102.79 1iyy n SER 35 Ca 0.11 0.00 -0.40 0.00 -1.33 0.00 0.00 58.87 57.25 1iyy n SER 35 Cb 0.66 0.00 0.01 0.00 -0.75 0.00 0.00 64.21 64.14 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 7.02 -0.41 -3.46 4.13 -1.26 -4.99 115.26 116.30 1iyy n ASN 36 Ca 0.00 -3.68 0.00 0.00 1.68 0.00 0.00 54.58 52.58 1iyy n ASN 36 Cb 0.00 -1.11 0.00 0.00 -1.54 0.00 0.00 39.78 37.13 1iyy n ASN 36 CO 0.00 0.00 0.00 -0.24 0.28 0.00 0.00 177.26 177.30 1iyy n SER 37 N -0.01 -2.57 0.00 6.41 2.88 -1.26 -4.97 113.62 114.09 1iyy n SER 37 Ca 0.44 0.00 0.00 0.00 -1.33 0.00 0.00 58.87 57.98 1iyy n SER 37 Cb 0.28 0.00 0.00 0.00 -0.75 0.00 0.00 64.21 63.74 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 -0.81 0.00 -2.32 0.66 4.01 -1.26 -4.64 117.16 112.80 1iyy n TYR 38 Ca 0.00 0.00 -0.40 0.00 -0.16 0.00 0.00 57.90 57.34 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 2.94 0.31 -0.72 0.04 -1.26 -4.55 135.00 131.76 1iyy s PRO 39 Ca 0.00 0.15 -0.01 0.00 0.04 0.00 0.00 61.00 61.18 1iyy s PRO 39 Cb 0.00 -4.27 -0.01 0.00 0.04 0.00 0.00 34.50 30.26 1iyy s PRO 39 CO 0.00 -2.41 0.38 -1.01 0.04 0.00 0.00 177.00 174.00 1iyy s HIS 40 N 7.25 1.19 0.97 0.56 0.09 -1.16 -4.60 115.29 119.59 1iyy s HIS 40 Ca 0.50 -1.35 -0.11 0.00 -0.00 0.00 0.00 55.06 54.10 1iyy s HIS 40 Cb -0.10 -0.28 0.16 0.00 -0.00 0.00 0.00 32.58 32.36 1iyy s HIS 40 CO 0.18 -1.00 1.05 0.36 -0.00 0.00 0.00 174.74 175.33 1iyy n LYS 41 N -0.53 -0.81 -3.23 1.40 2.85 -1.26 0.30 118.16 116.88 1iyy n LYS 41 Ca 0.03 -0.18 -0.24 0.00 -1.05 0.00 0.00 58.31 56.87 1iyy n LYS 41 Cb 0.62 -2.29 -0.07 0.00 -0.65 0.00 0.00 35.03 32.64 1iyy n LYS 41 CO 0.00 0.00 0.00 0.98 -0.05 0.00 0.00 177.40 178.33 1iyy n TYR 42 N -4.34 0.88 -1.82 5.58 9.36 -0.25 -3.69 117.16 122.87 1iyy n TYR 42 Ca 0.10 -3.76 -0.40 0.00 3.32 0.00 0.00 57.90 57.16 1iyy n TYR 42 Cb 0.53 -0.42 -0.01 0.00 -0.63 0.00 0.00 39.34 38.81 1iyy n TYR 42 CO 0.00 0.00 0.00 0.09 0.22 0.00 0.00 176.86 177.17 1iyy n ASN 43 N 1.04 7.65 0.00 2.98 4.13 -1.26 -4.14 115.26 125.65 1iyy n ASN 43 Ca 0.24 -2.95 0.00 0.00 1.68 0.00 0.00 54.58 53.55 1iyy n ASN 43 Cb 0.51 -1.45 0.00 0.00 -1.54 0.00 0.00 39.78 37.30 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 2.79 0.00 -0.06 6.41 4.13 -1.26 -4.99 115.26 122.28 1iyy n ASN 44 Ca 0.64 0.04 -0.01 0.00 1.68 0.00 0.00 54.58 56.94 1iyy n ASN 44 Cb 0.26 -0.09 -0.00 0.00 -1.54 0.00 0.00 39.78 38.42 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 -1.21 -0.02 0.00 3.10 4.01 -1.26 -4.96 117.16 116.82 1iyy n TYR 45 Ca 0.00 0.00 0.00 0.00 -0.16 0.00 0.00 57.90 57.74 1iyy n TYR 45 Cb 0.00 -1.04 0.00 0.00 -0.31 0.00 0.00 39.34 37.99 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 -1.21 0.00 -2.70 -0.72 0.00 -1.26 -4.22 120.64 110.52 1iyy n GLU 46 Ca -0.01 0.76 -0.04 0.00 0.00 0.00 0.00 57.16 57.88 1iyy n GLU 46 Cb 0.47 -1.17 0.11 0.00 0.00 0.00 0.00 31.44 30.84 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 -0.99 1.73 3.23 8.31 0.00 -1.26 -5.13 105.19 111.08 1iyy n GLY 47 Ca 0.00 -0.39 -0.13 0.00 0.00 0.00 0.00 46.02 45.50 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 -0.72 1.24 -0.08 1.61 0.08 -1.26 -5.05 117.98 113.80 1iyy s PHE 48 Ca 0.17 -1.29 0.06 0.00 0.12 0.00 0.00 56.93 56.00 1iyy s PHE 48 Cb 0.42 -0.66 -0.09 0.00 -0.57 0.00 0.00 43.02 42.12 1iyy s PHE 48 CO -0.09 -0.51 0.01 -0.25 -0.10 0.00 0.00 175.22 174.27 1iyy n ASP 49 N -0.31 3.15 -1.16 1.36 9.92 -1.26 -4.90 116.55 123.36 1iyy n ASP 49 Ca 0.00 -0.01 0.15 0.00 -0.53 0.00 0.00 54.79 54.40 1iyy n ASP 49 Cb 0.66 0.53 -0.04 0.00 -0.64 0.00 0.00 41.12 41.63 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 -2.37 -2.86 -2.68 1.24 3.01 -1.26 -4.77 117.46 107.77 1iyy n PHE 50 Ca -0.13 1.44 -0.00 0.00 1.01 0.00 0.00 57.45 59.76 1iyy n PHE 50 Cb 0.74 -2.60 0.06 0.00 -0.01 0.00 0.00 39.48 37.67 1iyy n PHE 50 CO 0.00 0.00 0.00 0.43 1.01 0.00 0.00 176.76 178.20 1iyy n SER 51 N -4.33 0.53 0.00 4.37 7.64 -1.26 -5.00 113.62 115.57 1iyy n SER 51 Ca 0.00 -2.06 0.00 0.00 1.01 0.00 0.00 58.87 57.82 1iyy n SER 51 Cb 0.63 -0.10 0.00 0.00 -1.01 0.00 0.00 64.21 63.73 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 -0.61 0.00 -3.51 0.44 0.31 -1.26 -5.07 118.33 108.63 1iyy n VAL 52 Ca -0.02 0.00 -0.13 0.00 -0.01 0.00 0.00 64.34 64.18 1iyy n VAL 52 Cb 0.87 -0.62 -0.04 0.00 -0.91 0.00 0.00 33.84 33.14 1iyy n VAL 52 CO 0.00 0.00 0.00 -0.55 -1.32 0.00 0.00 176.83 174.96 1iyy s SER 53 N 0.01 -0.53 0.13 4.52 0.15 -1.26 -5.05 113.70 111.67 1iyy s SER 53 Ca 0.00 0.36 -0.21 0.00 0.70 0.00 0.00 55.95 56.80 1iyy s SER 53 Cb 0.00 0.48 -0.04 0.00 -1.71 0.00 0.00 66.02 64.75 1iyy s SER 53 CO 0.00 -0.64 1.69 0.28 1.20 0.00 0.00 173.24 175.78 1iyy h SER 54 N 2.50 -0.27 -0.81 5.45 0.02 -1.99 -3.32 113.55 115.14 1iyy h SER 54 Ca -0.26 0.06 -0.51 0.00 -0.84 0.00 0.00 61.79 60.25 1iyy h SER 54 Cb 1.20 0.15 -0.07 0.00 0.14 0.00 0.00 62.40 63.82 1iyy h SER 54 CO 0.36 -0.11 1.50 -2.16 -1.14 0.00 0.00 176.83 175.28 1iyy s PRO 55 N -6.18 3.28 0.00 3.45 0.04 -1.26 -4.67 135.00 129.67 1iyy s PRO 55 Ca -0.14 -1.28 0.00 0.00 0.04 0.00 0.00 61.00 59.63 1iyy s PRO 55 Cb 0.10 -5.34 0.00 0.00 0.04 0.00 0.00 34.50 29.30 1iyy s PRO 55 CO 0.68 -2.85 0.00 0.66 0.04 0.00 0.00 177.00 175.53 1iyy n TYR 56 N 10.90 -3.72 -3.22 0.56 4.01 -1.25 -4.69 117.16 119.75 1iyy n TYR 56 Ca 0.42 0.00 -0.01 0.00 -0.16 0.00 0.00 57.90 58.15 1iyy n TYR 56 Cb 0.48 0.00 -0.03 0.00 -0.31 0.00 0.00 39.34 39.47 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 -0.77 -1.34 0.23 -0.72 2.02 0.02 -1.09 117.35 115.70 1iyy s TYR 57 Ca 0.00 1.33 -0.30 0.00 -0.37 0.00 0.00 57.07 57.73 1iyy s TYR 57 Cb 0.00 0.34 -0.09 0.00 -0.40 0.00 0.00 41.96 41.82 1iyy s TYR 57 CO 0.00 -0.84 1.06 -1.83 -1.57 0.00 0.00 175.55 172.37 1iyy s GLU 58 N 2.74 4.68 -0.27 -0.62 -1.05 0.15 -2.83 118.70 121.49 1iyy s GLU 58 Ca 0.17 1.69 -0.23 0.00 -0.15 0.00 0.00 54.97 56.46 1iyy s GLU 58 Cb -0.15 -3.24 0.08 0.00 -0.44 0.00 0.00 34.13 30.37 1iyy s GLU 58 CO -0.20 0.24 0.73 -0.46 0.95 0.00 0.00 175.26 176.52 1iyy s TRP 59 N -0.84 -0.84 0.61 4.83 -0.11 -1.07 -3.01 118.94 118.51 1iyy s TRP 59 Ca 0.45 1.93 -0.18 0.00 1.22 0.00 0.00 56.10 59.53 1iyy s TRP 59 Cb -0.29 0.37 -0.03 0.00 -1.50 0.00 0.00 33.47 32.02 1iyy s TRP 59 CO 0.37 -0.41 1.15 -1.25 -4.62 0.00 0.00 176.95 172.19 1iyy s PRO 60 N 0.71 2.96 -0.03 5.86 0.04 -1.26 -1.13 135.00 142.15 1iyy s PRO 60 Ca -0.03 1.63 0.07 0.00 0.04 0.00 0.00 61.00 62.71 1iyy s PRO 60 Cb -0.05 -1.95 -0.02 0.00 0.04 0.00 0.00 34.50 32.53 1iyy s PRO 60 CO -0.05 -1.17 -0.23 -1.50 0.04 0.00 0.00 177.00 174.09 1iyy s ILE 61 N -1.90 1.83 0.27 0.56 1.10 -1.18 -4.64 121.20 117.24 1iyy s ILE 61 Ca 0.73 -0.98 0.01 0.00 -0.51 0.00 0.00 60.65 59.90 1iyy s ILE 61 Cb -0.25 -1.53 -0.00 0.00 0.15 0.00 0.00 42.46 40.82 1iyy s ILE 61 CO 0.35 0.52 0.03 0.18 -2.11 0.00 0.00 174.94 173.91 1iyy n LEU 62 N 2.65 0.00 -2.86 8.50 4.77 -1.26 -4.81 117.00 123.99 1iyy n LEU 62 Ca -0.16 -1.83 -0.12 0.00 -0.03 0.00 0.00 56.01 53.87 1iyy n LEU 62 Cb 0.52 0.37 0.03 0.00 -2.33 0.00 0.00 43.42 42.01 1iyy n LEU 62 CO 0.24 -0.27 0.03 -1.54 -1.33 0.00 0.00 177.39 174.51 1iyy n SER 63 N -1.41 0.03 -0.98 -1.43 3.41 -1.26 -4.85 113.62 107.13 1iyy n SER 63 Ca -0.09 -2.94 -0.04 0.00 -0.26 0.00 0.00 58.87 55.54 1iyy n SER 63 Cb 0.37 0.12 -0.04 0.00 -0.26 0.00 0.00 64.21 64.40 1iyy n SER 63 CO 0.00 0.00 0.00 -1.20 -0.16 0.00 0.00 175.04 173.68 1iyy n SER 64 N 0.04 -0.71 -3.02 4.04 7.64 -1.26 -5.07 113.62 115.28 1iyy n SER 64 Ca 0.12 -1.41 -0.00 0.00 1.01 0.00 0.00 58.87 58.59 1iyy n SER 64 Cb 0.75 0.23 -0.00 0.00 -1.01 0.00 0.00 64.21 64.18 1iyy n SER 64 CO 0.00 0.00 0.00 0.61 -3.01 0.00 0.00 175.04 172.64 1iyy n GLY 65 N -0.10 -1.59 0.00 0.23 0.00 -1.26 -4.92 105.19 97.55 1iyy n GLY 65 Ca -0.19 0.17 0.00 0.00 0.00 0.00 0.00 46.02 46.01 1iyy n GLY 65 CO 0.00 0.00 0.00 1.34 0.00 0.00 0.00 173.32 174.66 1iyy n ASP 66 N 1.08 0.00 -0.71 1.61 -0.08 -1.26 -5.16 116.55 112.03 1iyy n ASP 66 Ca -0.00 0.00 0.00 0.00 -1.51 0.00 0.00 54.79 53.28 1iyy n ASP 66 Cb 0.32 0.00 0.00 0.00 2.34 0.00 0.00 41.12 43.78 1iyy n ASP 66 CO 0.00 0.00 0.00 0.52 0.12 0.00 0.00 177.20 177.84 1iyy n VAL 67 N -1.09 -2.87 -1.86 5.18 0.31 -1.26 -4.66 118.33 112.08 1iyy n VAL 67 Ca 0.00 1.06 -0.41 0.00 -0.01 0.00 0.00 64.34 64.98 1iyy n VAL 67 Cb 0.00 -1.47 -0.03 0.00 -0.91 0.00 0.00 33.84 31.43 1iyy n VAL 67 CO 0.00 0.00 0.00 -0.47 -1.32 0.00 0.00 176.83 175.04 1iyy s TYR 68 N -2.74 1.54 -0.18 3.52 5.04 -1.26 -4.78 117.35 118.49 1iyy s TYR 68 Ca 0.00 0.76 0.13 0.00 -2.44 0.00 0.00 57.07 55.52 1iyy s TYR 68 Cb 0.00 -4.00 0.42 0.00 0.35 0.00 0.00 41.96 38.73 1iyy s TYR 68 CO 0.00 -3.05 1.21 0.43 -1.34 0.00 0.00 175.55 172.80 1iyy n SER 69 N 11.75 1.71 0.00 4.32 7.64 -1.26 -4.45 113.62 133.32 1iyy n SER 69 Ca 0.26 -3.61 0.00 0.00 1.01 0.00 0.00 58.87 56.53 1iyy n SER 69 Cb 0.48 -0.49 0.00 0.00 -1.01 0.00 0.00 64.21 63.19 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 -0.86 0.77 0.00 0.23 0.00 -1.26 -3.49 105.19 100.58 1iyy n GLY 70 Ca 0.18 -0.64 0.00 0.00 0.00 0.00 0.00 46.02 45.56 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 -0.37 2.90 -0.02 0.00 -1.26 -4.92 105.19 101.52 1iyy n GLY 71 Ca 0.00 0.46 -0.30 0.00 0.00 0.00 0.00 46.02 46.18 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 1.97 4.31 -0.08 1.61 1.04 -1.26 -4.97 113.70 116.32 1iyy s SER 72 Ca 0.00 -2.46 -0.01 0.00 0.48 0.00 0.00 55.95 53.96 1iyy s SER 72 Cb 0.00 -1.42 -0.00 0.00 0.10 0.00 0.00 66.02 64.70 1iyy s SER 72 CO 0.00 -0.31 0.04 1.55 0.98 0.00 0.00 173.24 175.49 1iyy h PRO 73 N 7.14 -0.03 0.00 4.02 0.13 -1.98 -3.46 132.00 137.83 1iyy h PRO 73 Ca -0.06 0.00 0.00 0.00 -0.87 0.00 0.00 66.00 65.07 1iyy h PRO 73 Cb 0.96 0.01 0.00 0.00 0.13 0.00 0.00 31.00 32.10 1iyy h PRO 73 CO 0.56 -0.02 0.00 0.41 -0.23 0.00 0.00 178.00 178.72 1iyy n GLY 74 N 1.73 -3.24 5.25 1.56 0.00 -1.26 -4.29 105.19 104.94 1iyy n GLY 74 Ca -0.00 -0.94 0.00 0.00 0.00 0.00 0.00 46.02 45.08 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 -3.91 4.61 0.00 -1.10 -4.24 120.51 112.87 1iyy n ALA 75 Ca 0.00 0.00 -0.31 0.00 0.00 0.00 0.00 53.44 53.13 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 4.47 0.16 0.00 1.01 -1.26 0.20 116.67 117.25 1iyy s ASP 76 Ca 0.00 -1.94 0.10 0.00 0.71 0.00 0.00 52.55 51.43 1iyy s ASP 76 Cb 0.00 -1.33 -0.04 0.00 1.01 0.00 0.00 42.92 42.55 1iyy s ASP 76 CO 0.00 -0.39 -0.19 0.00 0.21 0.00 0.00 175.17 174.80 1iyy s ARG 77 N 1.18 1.70 0.21 8.23 1.70 -0.49 -3.10 118.95 128.37 1iyy s ARG 77 Ca 0.10 -1.35 0.01 0.00 -0.47 0.00 0.00 55.73 54.02 1iyy s ARG 77 Cb -0.18 -2.00 0.01 0.00 -0.57 0.00 0.00 34.95 32.20 1iyy s ARG 77 CO -0.14 0.44 0.05 1.55 -1.08 0.00 0.00 175.30 176.11 1iyy n VAL 78 N 0.46 0.00 -4.00 4.99 3.14 -0.29 -1.30 118.33 121.32 1iyy n VAL 78 Ca -0.14 -0.94 -0.10 0.00 -2.96 0.00 0.00 64.34 60.20 1iyy n VAL 78 Cb 0.54 0.05 -0.07 0.00 -1.06 0.00 0.00 33.84 33.31 1iyy n VAL 78 CO 0.00 0.00 0.00 -0.69 -6.46 0.00 0.00 176.83 169.68 1iyy s VAL 79 N -1.56 0.05 0.15 1.55 1.01 -1.14 -2.61 120.40 117.85 1iyy s VAL 79 Ca 0.03 -1.49 -0.13 0.00 0.00 0.00 0.00 61.98 60.40 1iyy s VAL 79 Cb -0.00 -2.00 0.05 0.00 0.00 0.00 0.00 36.38 34.42 1iyy s VAL 79 CO 0.02 -0.20 0.62 2.22 0.00 0.00 0.00 175.10 177.76 1iyy n PHE 80 N -0.25 -1.25 0.00 5.22 1.16 -1.13 -1.41 117.46 119.80 1iyy n PHE 80 Ca -0.05 -0.89 0.00 0.00 -1.87 0.00 0.00 57.45 54.64 1iyy n PHE 80 Cb 0.63 0.44 0.00 0.00 -1.61 0.00 0.00 39.48 38.94 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 -1.10 0.00 -0.53 5.98 5.15 -1.26 -0.80 115.26 122.69 1iyy n ASN 81 Ca -0.02 0.00 -0.00 0.00 -0.60 0.00 0.00 54.58 53.95 1iyy n ASN 81 Cb 0.37 0.00 -0.00 0.00 -0.53 0.00 0.00 39.78 39.62 1iyy n ASN 81 CO 0.00 0.00 0.00 -1.84 1.40 0.00 0.00 177.26 176.82 1iyy n GLU 82 N -1.02 0.00 -0.42 1.20 -0.00 -1.26 -4.73 120.64 114.42 1iyy n GLU 82 Ca 0.00 -0.13 0.00 0.00 -0.00 0.00 0.00 57.16 57.03 1iyy n GLU 82 Cb 0.00 -0.01 0.00 0.00 -0.00 0.00 0.00 31.44 31.43 1iyy n GLU 82 CO 0.00 0.00 0.00 -1.71 0.00 0.00 0.00 177.13 175.42 1iyy n ASN 83 N 0.00 0.00 -0.42 -1.84 2.85 -1.26 -4.96 115.26 109.62 1iyy n ASN 83 Ca -0.01 -1.38 -0.06 0.00 -0.11 0.00 0.00 54.58 53.02 1iyy n ASN 83 Cb 0.53 -0.08 -0.02 0.00 1.24 0.00 0.00 39.78 41.45 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 0.00 -4.78 0.01 1.20 6.94 -1.26 -4.81 115.26 112.56 1iyy n ASN 84 Ca 0.00 0.14 0.23 0.00 -0.02 0.00 0.00 54.58 54.92 1iyy n ASN 84 Cb 0.58 -2.76 0.72 0.00 -2.36 0.00 0.00 39.78 35.95 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 0.21 0.00 -3.55 -3.83 4.20 -1.93 -3.47 115.11 106.75 1iyy h GLN 85 Ca -0.11 0.00 0.00 0.00 0.06 0.00 0.00 58.65 58.60 1iyy h GLN 85 Cb 0.73 0.00 0.00 0.00 0.30 0.00 0.00 27.48 28.51 1iyy h GLN 85 CO 0.17 0.00 -0.68 -0.11 -0.67 0.00 0.00 178.83 177.54 1iyy n LEU 86 N -3.83 -5.00 0.09 1.46 0.00 -1.26 -4.89 117.00 103.57 1iyy n LEU 86 Ca 0.11 2.19 -0.14 0.00 0.00 0.00 0.00 56.01 58.17 1iyy n LEU 86 Cb 0.76 -2.53 -0.11 0.00 0.00 0.00 0.00 43.42 41.53 1iyy n LEU 86 CO 0.30 -1.53 0.03 0.00 0.00 0.00 0.00 177.39 176.19 1iyy h ALA 87 N 3.01 0.19 0.00 1.96 0.00 -1.54 -3.46 119.26 119.43 1iyy h ALA 87 Ca 0.00 -0.85 0.00 0.00 0.00 0.00 0.00 54.91 54.06 1iyy h ALA 87 Cb 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 17.79 17.77 1iyy h ALA 87 CO 0.00 0.97 0.00 0.41 0.00 0.00 0.00 179.25 180.63 1iyy n GLY 88 N 1.37 1.24 3.90 0.00 0.00 -1.26 -4.66 105.19 105.78 1iyy n GLY 88 Ca -0.07 -1.69 -0.33 0.00 0.00 0.00 0.00 46.02 43.94 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 -1.54 5.34 0.09 1.61 1.01 -1.26 -2.86 120.40 122.79 1iyy s VAL 89 Ca 0.00 -0.26 -0.02 0.00 0.00 0.00 0.00 61.98 61.70 1iyy s VAL 89 Cb 0.00 -3.53 -0.03 0.00 0.00 0.00 0.00 36.38 32.82 1iyy s VAL 89 CO 0.00 0.27 0.04 0.27 0.00 0.00 0.00 175.10 175.68 1iyy s ILE 90 N -1.37 0.16 -0.08 2.22 -4.36 -0.42 -2.14 121.20 115.21 1iyy s ILE 90 Ca 0.29 -1.77 0.01 0.00 -0.26 0.00 0.00 60.65 58.93 1iyy s ILE 90 Cb -0.13 -1.74 0.02 0.00 1.25 0.00 0.00 42.46 41.86 1iyy s ILE 90 CO 0.21 -0.71 -0.10 0.28 0.24 0.00 0.00 174.94 174.86 1iyy s THR 91 N -3.97 1.04 -1.34 8.37 -1.32 -1.08 -1.40 115.64 115.94 1iyy s THR 91 Ca 0.14 -0.39 -0.17 0.00 -1.21 0.00 0.00 61.69 60.07 1iyy s THR 91 Cb 0.07 -0.99 0.04 0.00 -1.51 0.00 0.00 72.50 70.11 1iyy s THR 91 CO -0.05 0.34 1.96 1.41 -2.21 0.00 0.00 174.62 176.08 1iyy n HIS 92 N 4.15 3.96 0.00 9.09 8.25 0.13 -3.23 115.22 137.57 1iyy n HIS 92 Ca -0.20 -2.78 0.00 0.00 -0.26 0.00 0.00 57.72 54.48 1iyy n HIS 92 Cb 0.51 -2.56 0.00 0.00 1.12 0.00 0.00 29.99 29.06 1iyy n HIS 92 CO 0.00 0.00 0.00 2.41 0.64 0.00 0.00 176.34 179.39 1iyy n THR 93 N 5.91 0.00 0.15 1.59 -1.04 0.08 -2.70 114.28 118.27 1iyy n THR 93 Ca 0.50 0.00 0.04 0.00 -2.04 0.00 0.00 64.05 62.55 1iyy n THR 93 Cb 0.43 0.00 0.20 0.00 -1.82 0.00 0.00 70.33 69.14 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 0.00 -0.71 3.61 3.41 0.00 -1.20 -4.68 105.19 105.62 1iyy n GLY 94 Ca 0.00 0.03 -0.28 0.00 0.00 0.00 0.00 46.02 45.77 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 -3.12 3.33 0.06 4.61 0.00 -0.97 -5.03 121.76 120.63 1iyy s ALA 95 Ca 0.01 -1.07 -0.37 0.00 0.00 0.00 0.00 51.96 50.53 1iyy s ALA 95 Cb 0.04 0.44 -0.18 0.00 0.00 0.00 0.00 23.12 23.41 1iyy s ALA 95 CO 0.11 -0.20 1.08 -1.13 0.00 0.00 0.00 175.76 175.62 1iyy n SER 96 N -1.21 0.41 0.00 0.00 3.41 -1.26 -3.27 113.62 111.70 1iyy n SER 96 Ca -0.10 1.15 0.00 0.00 -0.26 0.00 0.00 58.87 59.65 1iyy n SER 96 Cb 0.66 -1.02 0.00 0.00 -0.26 0.00 0.00 64.21 63.59 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 1.85 0.44 0.05 5.00 0.00 -1.26 -3.97 105.19 107.31 1iyy n GLY 97 Ca 0.19 0.63 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 3.20 0.00 -1.54 1.61 0.23 -1.20 -4.25 115.26 113.31 1iyy n ASN 98 Ca 0.00 0.00 0.04 0.00 -0.53 0.00 0.00 54.58 54.09 1iyy n ASN 98 Cb 0.00 0.00 -0.02 0.00 -2.08 0.00 0.00 39.78 37.68 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 -1.04 -7.95 -4.46 0.53 2.85 -1.25 -0.74 115.26 103.19 1iyy n ASN 99 Ca 0.00 1.71 -0.34 0.00 -0.11 0.00 0.00 54.58 55.84 1iyy n ASN 99 Cb 0.00 -4.96 -0.12 0.00 1.24 0.00 0.00 39.78 35.93 1iyy n ASN 99 CO 0.00 0.00 0.00 0.72 -2.11 0.00 0.00 177.26 175.87 1iyy s PHE 100 N -5.15 3.02 -0.01 1.20 -0.12 -1.26 -3.08 117.98 112.59 1iyy s PHE 100 Ca 0.00 -0.41 0.04 0.00 -0.05 0.00 0.00 56.93 56.51 1iyy s PHE 100 Cb 0.00 -2.02 -0.01 0.00 -0.63 0.00 0.00 43.02 40.36 1iyy s PHE 100 CO 0.00 -0.16 -0.14 0.14 -0.05 0.00 0.00 175.22 175.02 1iyy s VAL 101 N 0.71 1.08 -0.09 -2.49 -7.23 -1.25 -4.78 120.40 106.35 1iyy s VAL 101 Ca -0.01 -0.61 -0.36 0.00 -1.81 0.00 0.00 61.98 59.18 1iyy s VAL 101 Cb -0.14 -0.91 -0.14 0.00 0.56 0.00 0.00 36.38 35.76 1iyy s VAL 101 CO 0.02 0.28 1.75 -0.62 -0.31 0.00 0.00 175.10 176.22 1iyy n GLU 102 N 2.68 1.79 -2.24 4.82 -0.58 -1.26 -2.64 120.64 123.21 1iyy n GLU 102 Ca -0.14 0.65 -0.42 0.00 -0.42 0.00 0.00 57.16 56.83 1iyy n GLU 102 Cb 0.55 -2.42 -0.03 0.00 -0.57 0.00 0.00 31.44 28.97 1iyy n GLU 102 CO 0.00 0.00 0.00 0.00 -0.48 0.00 0.00 177.13 176.65