#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 0.00 -3.55 0.00 3.58 -1.91 -3.31 116.42 111.23 1iyy h ASP 3 Ca 0.00 0.00 -0.77 0.00 0.42 0.00 0.00 57.03 56.68 1iyy h ASP 3 Cb 0.00 0.00 -0.30 0.00 1.72 0.00 0.00 39.33 40.75 1iyy h ASP 3 CO 0.00 0.00 0.23 -0.31 -2.88 0.00 0.00 179.24 176.28 1iyy s TYR 4 N -3.74 4.09 -1.05 0.28 2.02 -1.15 -4.94 117.35 112.86 1iyy s TYR 4 Ca -0.00 -2.72 -0.03 0.00 -0.37 0.00 0.00 57.07 53.94 1iyy s TYR 4 Cb 0.10 -3.64 0.31 0.00 -0.40 0.00 0.00 41.96 38.32 1iyy s TYR 4 CO 0.49 -0.89 1.47 2.41 -1.57 0.00 0.00 175.55 177.46 1iyy n THR 5 N 2.74 5.24 -2.43 -0.71 -1.04 -1.25 -1.95 114.28 114.88 1iyy n THR 5 Ca 0.22 -5.91 -0.32 0.00 -2.04 0.00 0.00 64.05 55.99 1iyy n THR 5 Cb 0.39 -2.04 -0.03 0.00 -1.82 0.00 0.00 70.33 66.83 1iyy n THR 5 CO 0.00 0.00 0.00 0.00 -0.64 0.00 0.00 175.07 174.43 1iyy n GLY 7 N -1.57 0.50 2.68 0.00 0.00 -1.26 -1.72 105.19 103.82 1iyy n GLY 7 Ca 0.06 0.48 -0.02 0.00 0.00 0.00 0.00 46.02 46.54 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 2.71 -1.40 -0.06 1.61 2.88 -1.26 -4.96 113.62 113.14 1iyy n SER 8 Ca 0.00 -2.23 -0.15 0.00 -1.33 0.00 0.00 58.87 55.15 1iyy n SER 8 Cb 0.00 0.67 -0.14 0.00 -0.75 0.00 0.00 64.21 64.00 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 -1.45 1.40 -3.40 -3.46 3.02 -0.70 -5.01 115.26 105.66 1iyy n ASN 9 Ca -0.16 0.12 -0.21 0.00 -0.03 0.00 0.00 54.58 54.30 1iyy n ASN 9 Cb 0.87 -0.20 0.06 0.00 -0.61 0.00 0.00 39.78 39.91 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 -3.42 3.64 0.05 0.00 1.51 -0.82 -4.63 117.35 113.68 1iyy s TYR 11 Ca 0.47 1.13 -0.27 0.00 -1.01 0.00 0.00 57.07 57.39 1iyy s TYR 11 Cb -0.10 -2.42 -0.05 0.00 -0.11 0.00 0.00 41.96 39.28 1iyy s TYR 11 CO 0.78 0.43 0.85 -1.12 -1.11 0.00 0.00 175.55 175.38 1iyy s SER 12 N -1.63 7.31 0.58 2.29 0.01 -1.26 -2.93 113.70 118.07 1iyy s SER 12 Ca 0.37 1.56 0.33 0.00 1.31 0.00 0.00 55.95 59.53 1iyy s SER 12 Cb -0.16 -2.51 1.81 0.00 0.21 0.00 0.00 66.02 65.37 1iyy s SER 12 CO 0.19 -0.05 2.20 0.77 0.41 0.00 0.00 173.24 176.76 1iyy h SER 13 N 5.83 0.00 0.74 2.44 4.64 -1.92 0.55 113.55 125.83 1iyy h SER 13 Ca -0.43 0.00 -0.24 0.00 -0.47 0.00 0.00 61.79 60.65 1iyy h SER 13 Cb 1.21 0.00 -0.01 0.00 -0.31 0.00 0.00 62.40 63.29 1iyy h SER 13 CO 0.72 0.04 -1.12 -1.28 -0.87 0.00 0.00 176.83 174.33 1iyy h SER 14 N 0.00 0.27 1.11 4.97 0.87 -1.99 -3.17 113.55 115.60 1iyy h SER 14 Ca -0.00 -0.28 -0.13 0.00 -1.23 0.00 0.00 61.79 60.15 1iyy h SER 14 Cb 0.16 -0.09 -0.02 0.00 -0.44 0.00 0.00 62.40 62.02 1iyy h SER 14 CO 0.01 1.20 -0.63 0.44 -0.53 0.00 0.00 176.83 177.31 1iyy h ASP 15 N 0.06 0.00 0.28 6.23 5.19 -1.54 -2.81 116.42 123.83 1iyy h ASP 15 Ca -0.08 0.00 -0.02 0.00 -0.62 0.00 0.00 57.03 56.31 1iyy h ASP 15 Cb 1.85 0.00 -0.00 0.00 0.18 0.00 0.00 39.33 41.35 1iyy h ASP 15 CO 0.17 0.63 -0.08 0.58 -3.12 0.00 0.00 179.24 177.43 1iyy h VAL 16 N 0.00 0.48 -0.43 -1.35 2.07 -0.94 -1.61 116.25 114.48 1iyy h VAL 16 Ca -0.01 -0.36 -0.07 0.00 0.82 0.00 0.00 66.70 67.07 1iyy h VAL 16 Cb 1.36 1.24 -0.01 0.00 -1.52 0.00 0.00 31.29 32.35 1iyy h VAL 16 CO 0.08 0.07 -0.02 -1.28 0.02 0.00 0.00 177.57 176.44 1iyy h SER 17 N 0.00 0.76 -0.65 0.57 0.87 -1.51 0.84 113.55 114.43 1iyy h SER 17 Ca -0.00 -0.32 -0.03 0.00 -1.23 0.00 0.00 61.79 60.21 1iyy h SER 17 Cb 0.24 -0.21 -0.03 0.00 -0.44 0.00 0.00 62.40 61.96 1iyy h SER 17 CO 0.01 0.90 0.29 0.74 -0.53 0.00 0.00 176.83 178.24 1iyy h THR 18 N 0.60 1.23 0.00 2.23 2.02 -1.41 0.15 112.91 117.74 1iyy h THR 18 Ca 0.12 -0.67 0.00 0.00 0.77 0.00 0.00 66.41 66.63 1iyy h THR 18 Cb 0.52 0.46 0.00 0.00 -1.74 0.00 0.00 68.15 67.40 1iyy h THR 18 CO 0.03 0.27 0.00 0.00 0.37 0.00 0.00 175.52 176.19 1iyy n ALA 19 N -2.37 1.93 0.05 6.16 0.00 -0.97 -2.45 120.51 122.86 1iyy n ALA 19 Ca 0.05 0.03 -0.08 0.00 0.00 0.00 0.00 53.44 53.43 1iyy n ALA 19 Cb 0.14 -1.42 -0.13 0.00 0.00 0.00 0.00 19.45 18.05 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 0.03 0.00 0.00 -0.00 0.33 -3.12 115.11 112.35 1iyy h GLN 20 Ca 0.00 -0.05 0.00 0.00 -0.00 0.00 0.00 58.65 58.60 1iyy h GLN 20 Cb 0.52 0.02 0.00 0.00 0.00 0.00 0.00 27.48 28.02 1iyy h GLN 20 CO 0.00 0.92 0.00 0.00 0.00 0.00 0.00 178.83 179.75 1iyy n ALA 21 N -2.42 2.21 0.12 3.38 0.00 0.05 -2.61 120.51 121.24 1iyy n ALA 21 Ca -0.05 -0.03 -0.08 0.00 0.00 0.00 0.00 53.44 53.29 1iyy n ALA 21 Cb 0.97 -1.45 -0.04 0.00 0.00 0.00 0.00 19.45 18.92 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 2.59 -0.39 0.00 0.00 0.00 -1.46 -0.43 119.26 119.57 1iyy h ALA 22 Ca 0.00 -0.13 -0.00 0.00 0.00 0.00 0.00 54.91 54.77 1iyy h ALA 22 Cb 0.64 0.15 -0.00 0.00 0.00 0.00 0.00 17.79 18.58 1iyy h ALA 22 CO 0.00 -0.39 -0.02 0.78 0.00 0.00 0.00 179.25 179.62 1iyy h GLY 23 N -1.06 0.00 1.42 0.00 0.00 -1.62 -0.71 103.07 101.10 1iyy h GLY 23 Ca -0.04 0.00 -0.24 0.00 0.00 0.00 0.00 47.33 47.05 1iyy h GLY 23 CO 0.07 0.00 -0.97 -1.82 0.00 0.00 0.00 176.54 173.81 1iyy h TYR 24 N 0.00 0.77 -0.14 5.60 3.20 -1.42 -0.48 116.97 124.50 1iyy h TYR 24 Ca -0.00 -0.42 -0.06 0.00 3.14 0.00 0.00 58.73 61.39 1iyy h TYR 24 Cb 0.10 -0.09 -0.00 0.00 1.54 0.00 0.00 36.73 38.28 1iyy h TYR 24 CO 0.00 1.24 -0.14 0.37 -1.64 0.00 0.00 178.16 177.99 1iyy h GLN 25 N 0.30 0.35 0.00 1.82 4.15 0.39 0.99 115.11 123.10 1iyy h GLN 25 Ca -0.10 -0.18 0.00 0.00 0.77 0.00 0.00 58.65 59.14 1iyy h GLN 25 Cb 1.62 0.01 0.00 0.00 0.21 0.00 0.00 27.48 29.31 1iyy h GLN 25 CO 0.18 0.73 0.00 1.25 -1.93 0.00 0.00 178.83 179.06 1iyy h LEU 26 N -0.02 0.00 0.00 -2.39 5.85 -1.40 -2.40 115.31 114.94 1iyy h LEU 26 Ca 0.02 0.00 -0.01 0.00 0.84 0.00 0.00 57.88 58.73 1iyy h LEU 26 Cb 0.67 0.00 -0.00 0.00 0.37 0.00 0.00 40.66 41.69 1iyy h LEU 26 CO 0.03 0.00 -1.00 -0.74 -0.34 0.00 0.00 178.44 176.39 1iyy h HIS 27 N 0.00 0.00 0.00 1.25 2.76 -0.74 -2.89 115.15 115.53 1iyy h HIS 27 Ca 0.00 0.00 -0.09 0.00 -2.20 0.00 0.00 60.37 58.08 1iyy h HIS 27 Cb 0.52 0.00 -0.01 0.00 1.55 0.00 0.00 27.41 29.47 1iyy h HIS 27 CO 0.00 0.05 -0.97 1.49 -1.30 0.00 0.00 177.93 177.20 1iyy h GLU 28 N 0.00 0.00 0.00 5.26 4.22 -0.33 -3.30 114.58 120.43 1iyy h GLU 28 Ca -0.01 0.00 0.00 0.00 0.08 0.00 0.00 59.36 59.43 1iyy h GLU 28 Cb 1.05 0.00 0.00 0.00 0.50 0.00 0.00 28.75 30.30 1iyy h GLU 28 CO 0.00 0.21 -0.90 -3.47 -2.18 0.00 0.00 179.01 172.68 1iyy n ASP 29 N -2.91 0.88 -0.86 1.04 -0.08 -0.97 -4.94 116.55 108.71 1iyy n ASP 29 Ca -0.03 -0.83 -0.11 0.00 -1.51 0.00 0.00 54.79 52.31 1iyy n ASP 29 Cb 0.70 0.84 -0.05 0.00 2.34 0.00 0.00 41.12 44.95 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 1.50 1.22 3.94 0.27 0.00 -1.11 -4.99 105.19 106.03 1iyy n GLY 30 Ca 0.04 -0.37 -0.25 0.00 0.00 0.00 0.00 46.02 45.44 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 -2.86 2.69 0.36 1.61 2.12 -1.13 -5.05 118.70 116.45 1iyy s GLU 31 Ca 0.00 -0.32 0.07 0.00 0.36 0.00 0.00 54.97 55.09 1iyy s GLU 31 Cb 0.00 -2.34 -0.02 0.00 0.26 0.00 0.00 34.13 32.03 1iyy s GLU 31 CO 0.00 -0.76 0.39 0.95 -0.54 0.00 0.00 175.26 175.30 1iyy s THR 32 N -2.93 3.43 0.00 -1.70 -4.23 -1.26 -4.77 115.64 104.19 1iyy s THR 32 Ca 0.55 -1.22 0.00 0.00 -1.18 0.00 0.00 61.69 59.84 1iyy s THR 32 Cb -0.10 -3.18 0.00 0.00 1.34 0.00 0.00 72.50 70.55 1iyy s THR 32 CO 0.42 -0.11 0.00 1.33 -0.54 0.00 0.00 174.62 175.72 1iyy n VAL 33 N -1.53 0.00 -0.04 2.29 0.24 -1.26 -4.81 118.33 113.22 1iyy n VAL 33 Ca 0.01 0.04 -0.15 0.00 -2.04 0.00 0.00 64.34 62.20 1iyy n VAL 33 Cb 0.60 -0.98 -0.08 0.00 -1.47 0.00 0.00 33.84 31.90 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 0.55 0.00 7.63 0.00 -1.90 -3.47 103.07 105.88 1iyy h GLY 34 Ca 0.00 -0.72 0.00 0.00 0.00 0.00 0.00 47.33 46.61 1iyy h GLY 34 CO 0.00 0.64 0.00 1.44 0.00 0.00 0.00 176.54 178.62 1iyy n SER 35 N -4.30 0.00 0.00 0.19 7.64 -1.26 -4.99 113.62 110.90 1iyy n SER 35 Ca -0.07 0.00 0.00 0.00 1.01 0.00 0.00 58.87 59.81 1iyy n SER 35 Cb 0.55 0.00 0.00 0.00 -1.01 0.00 0.00 64.21 63.75 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 0.00 0.00 6.43 3.02 -1.26 -4.98 115.26 118.47 1iyy n ASN 36 Ca 0.00 0.22 0.00 0.00 -0.03 0.00 0.00 54.58 54.77 1iyy n ASN 36 Cb 0.00 -0.14 0.00 0.00 -0.61 0.00 0.00 39.78 39.03 1iyy n ASN 36 CO 0.00 0.00 0.00 -0.24 -2.62 0.00 0.00 177.26 174.40 1iyy n SER 37 N -0.92 0.00 0.00 6.41 2.88 -1.26 -4.92 113.62 115.81 1iyy n SER 37 Ca 0.00 0.00 0.00 0.00 -1.33 0.00 0.00 58.87 57.54 1iyy n SER 37 Cb 0.00 0.00 0.00 0.00 -0.75 0.00 0.00 64.21 63.46 1iyy n SER 37 CO 0.00 0.00 0.00 0.00 -1.23 0.00 0.00 175.04 173.81 1iyy n TYR 38 N 0.00 0.00 -2.58 0.66 4.19 -1.26 -4.97 117.16 113.21 1iyy n TYR 38 Ca 0.00 0.00 -0.41 0.00 3.31 0.00 0.00 57.90 60.80 1iyy n TYR 38 Cb 0.00 0.00 -0.03 0.00 0.49 0.00 0.00 39.34 39.80 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 -1.98 3.29 0.08 2.98 0.04 -1.26 -4.55 135.00 133.61 1iyy s PRO 39 Ca 0.00 -0.12 0.01 0.00 0.04 0.00 0.00 61.00 60.93 1iyy s PRO 39 Cb 0.00 -4.13 -0.00 0.00 0.04 0.00 0.00 34.50 30.41 1iyy s PRO 39 CO 0.00 -1.99 0.04 0.72 0.04 0.00 0.00 177.00 175.81 1iyy n HIS 40 N 9.01 -0.00 -2.21 0.56 -0.00 -1.19 -4.86 115.22 116.52 1iyy n HIS 40 Ca 0.04 -0.57 -0.31 0.00 -0.00 0.00 0.00 57.72 56.89 1iyy n HIS 40 Cb 0.49 0.01 -0.01 0.00 -0.00 0.00 0.00 29.99 30.48 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 -2.33 3.69 -0.14 -0.41 0.00 -1.26 -0.35 119.74 118.94 1iyy s LYS 41 Ca 0.05 0.68 0.02 0.00 0.00 0.00 0.00 55.97 56.72 1iyy s LYS 41 Cb 0.00 -2.17 0.01 0.00 0.00 0.00 0.00 37.83 35.68 1iyy s LYS 41 CO 0.04 -0.39 -0.20 -0.47 0.00 0.00 0.00 175.35 174.33 1iyy s TYR 42 N -2.91 2.51 0.00 1.78 6.14 -0.64 -4.05 117.35 120.18 1iyy s TYR 42 Ca 0.54 -1.29 0.00 0.00 0.64 0.00 0.00 57.07 56.96 1iyy s TYR 42 Cb -0.11 -1.73 0.00 0.00 0.42 0.00 0.00 41.96 40.54 1iyy s TYR 42 CO 0.45 -0.62 0.00 0.27 0.64 0.00 0.00 175.55 176.30 1iyy n ASN 43 N 4.22 0.00 0.00 4.32 0.23 -1.26 -4.06 115.26 118.71 1iyy n ASN 43 Ca -0.20 0.00 0.00 0.00 -0.53 0.00 0.00 54.58 53.85 1iyy n ASN 43 Cb 0.51 -0.12 0.00 0.00 -2.08 0.00 0.00 39.78 38.09 1iyy n ASN 43 CO 0.00 0.00 0.00 -3.20 -0.93 0.00 0.00 177.26 173.13 1iyy n ASN 44 N -1.84 0.00 -3.66 0.53 4.05 -1.26 -4.75 115.26 108.33 1iyy n ASN 44 Ca 0.00 0.00 -0.23 0.00 0.45 0.00 0.00 54.58 54.80 1iyy n ASN 44 Cb 0.00 0.00 0.06 0.00 1.23 0.00 0.00 39.78 41.07 1iyy n ASN 44 CO 0.00 0.00 0.00 -1.22 -3.05 0.00 0.00 177.26 172.99 1iyy n TYR 45 N 0.00 -2.28 -0.04 1.20 4.02 -1.26 -4.88 117.16 113.92 1iyy n TYR 45 Ca 0.00 0.92 -0.06 0.00 -0.01 0.00 0.00 57.90 58.75 1iyy n TYR 45 Cb 0.00 -4.63 -0.14 0.00 -0.02 0.00 0.00 39.34 34.56 1iyy n TYR 45 CO 0.00 0.00 0.00 -1.91 -1.01 0.00 0.00 176.86 173.94 1iyy n GLU 46 N -4.49 0.65 0.00 -0.72 4.07 -1.26 -4.93 120.64 113.96 1iyy n GLU 46 Ca -0.16 0.14 0.00 0.00 -0.06 0.00 0.00 57.16 57.09 1iyy n GLU 46 Cb 0.62 -1.69 0.00 0.00 -0.06 0.00 0.00 31.44 30.31 1iyy n GLU 46 CO 0.00 0.00 0.00 0.41 -0.06 0.00 0.00 177.13 177.48 1iyy n GLY 47 N 1.57 0.19 3.54 8.31 0.00 -1.26 -5.13 105.19 112.40 1iyy n GLY 47 Ca -0.20 0.00 -0.33 0.00 0.00 0.00 0.00 46.02 45.49 1iyy n GLY 47 CO 0.00 0.00 0.00 -0.11 0.00 0.00 0.00 173.32 173.21 1iyy s PHE 48 N 0.00 2.85 0.00 1.61 -0.12 -1.26 -4.99 117.98 116.07 1iyy s PHE 48 Ca 0.00 -0.06 0.00 0.00 -0.05 0.00 0.00 56.93 56.82 1iyy s PHE 48 Cb 0.00 -1.68 0.00 0.00 -0.63 0.00 0.00 43.02 40.71 1iyy s PHE 48 CO 0.00 0.27 0.00 -0.25 -0.05 0.00 0.00 175.22 175.19 1iyy n ASP 49 N 2.29 4.30 0.00 1.98 8.00 -1.26 -4.64 116.55 127.22 1iyy n ASP 49 Ca -0.18 0.00 0.00 0.00 0.71 0.00 0.00 54.79 55.32 1iyy n ASP 49 Cb 0.53 0.70 0.00 0.00 -0.02 0.00 0.00 41.12 42.32 1iyy n ASP 49 CO 0.00 0.00 0.00 0.49 -0.39 0.00 0.00 177.20 177.30 1iyy n PHE 50 N -1.48 0.00 -2.03 1.24 3.72 -1.26 -4.69 117.46 112.96 1iyy n PHE 50 Ca 0.00 0.00 -0.22 0.00 -0.05 0.00 0.00 57.45 57.18 1iyy n PHE 50 Cb 0.16 0.00 0.03 0.00 -0.94 0.00 0.00 39.48 38.73 1iyy n PHE 50 CO 0.00 0.00 0.00 -1.13 -0.05 0.00 0.00 176.76 175.58 1iyy n SER 51 N -1.88 4.64 -0.02 4.37 3.41 -1.26 -4.81 113.62 118.07 1iyy n SER 51 Ca 0.00 -3.69 -0.02 0.00 -0.26 0.00 0.00 58.87 54.89 1iyy n SER 51 Cb 0.00 -0.35 -0.01 0.00 -0.26 0.00 0.00 64.21 63.59 1iyy n SER 51 CO 0.00 0.00 0.00 0.52 -0.16 0.00 0.00 175.04 175.40 1iyy n VAL 52 N -0.72 0.43 -3.82 -3.33 0.31 -1.26 -5.11 118.33 104.82 1iyy n VAL 52 Ca 0.41 0.40 -0.05 0.00 -0.01 0.00 0.00 64.34 65.10 1iyy n VAL 52 Cb 0.95 -1.75 0.00 0.00 -0.91 0.00 0.00 33.84 32.14 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 -4.49 -0.08 -0.13 4.52 0.15 -1.26 -5.05 113.70 107.36 1iyy s SER 53 Ca -0.08 -0.66 -0.26 0.00 0.70 0.00 0.00 55.95 55.65 1iyy s SER 53 Cb 0.01 0.58 -0.23 0.00 -1.71 0.00 0.00 66.02 64.67 1iyy s SER 53 CO 0.11 -1.12 0.73 0.28 1.20 0.00 0.00 173.24 174.45 1iyy h SER 54 N 2.00 -0.00 -0.79 5.45 0.02 -1.97 -3.40 113.55 114.86 1iyy h SER 54 Ca -0.26 -0.86 -0.53 0.00 -0.84 0.00 0.00 61.79 59.29 1iyy h SER 54 Cb 1.23 0.00 -0.07 0.00 0.14 0.00 0.00 62.40 63.70 1iyy h SER 54 CO 0.32 0.91 1.63 -2.16 -1.14 0.00 0.00 176.83 176.39 1iyy s PRO 55 N -2.31 3.38 0.83 3.45 0.04 -1.26 -4.95 135.00 134.17 1iyy s PRO 55 Ca -0.17 -1.45 -0.14 0.00 0.04 0.00 0.00 61.00 59.28 1iyy s PRO 55 Cb -0.02 -5.38 0.19 0.00 0.04 0.00 0.00 34.50 29.33 1iyy s PRO 55 CO 0.62 -2.82 1.10 0.66 0.04 0.00 0.00 177.00 176.59 1iyy n TYR 56 N 10.64 -3.98 -3.65 0.56 4.01 -1.26 -4.54 117.16 118.94 1iyy n TYR 56 Ca 0.44 -0.97 -0.11 0.00 -0.16 0.00 0.00 57.90 57.10 1iyy n TYR 56 Cb 0.47 -0.86 -0.08 0.00 -0.31 0.00 0.00 39.34 38.56 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 -3.37 -0.83 -0.04 -0.72 2.02 -0.37 -1.62 117.35 112.42 1iyy s TYR 57 Ca 0.63 1.84 -0.11 0.00 -0.37 0.00 0.00 57.07 59.05 1iyy s TYR 57 Cb -0.02 0.38 -0.05 0.00 -0.40 0.00 0.00 41.96 41.87 1iyy s TYR 57 CO 0.44 -0.41 0.30 -1.83 -1.57 0.00 0.00 175.55 172.48 1iyy s GLU 58 N 0.89 3.72 -0.27 -0.62 -1.05 0.52 -2.41 118.70 119.48 1iyy s GLU 58 Ca -0.04 0.18 -0.24 0.00 -0.15 0.00 0.00 54.97 54.71 1iyy s GLU 58 Cb -0.05 -3.19 0.08 0.00 -0.44 0.00 0.00 34.13 30.52 1iyy s GLU 58 CO -0.08 0.72 0.75 -0.46 0.95 0.00 0.00 175.26 177.14 1iyy s TRP 59 N -1.09 -0.78 0.38 4.83 -0.11 -1.24 -3.17 118.94 117.76 1iyy s TRP 59 Ca 0.21 1.87 -0.26 0.00 1.22 0.00 0.00 56.10 59.14 1iyy s TRP 59 Cb -0.15 0.30 -0.09 0.00 -1.50 0.00 0.00 33.47 32.04 1iyy s TRP 59 CO 0.10 -0.37 1.19 -1.25 -4.62 0.00 0.00 176.95 172.00 1iyy s PRO 60 N 0.45 4.14 -0.29 5.86 0.04 -1.26 -2.63 135.00 141.31 1iyy s PRO 60 Ca -0.00 1.90 -0.07 0.00 0.04 0.00 0.00 61.00 62.86 1iyy s PRO 60 Cb -0.05 -2.77 -0.00 0.00 0.04 0.00 0.00 34.50 31.71 1iyy s PRO 60 CO -0.01 -0.27 0.09 -1.50 0.04 0.00 0.00 177.00 175.35 1iyy s ILE 61 N -1.35 4.17 0.33 0.56 1.10 -1.26 -4.77 121.20 119.98 1iyy s ILE 61 Ca 0.55 -0.51 0.09 0.00 -0.51 0.00 0.00 60.65 60.27 1iyy s ILE 61 Cb -0.32 -3.10 -0.05 0.00 0.15 0.00 0.00 42.46 39.14 1iyy s ILE 61 CO 0.41 0.14 -0.03 -0.76 -2.11 0.00 0.00 174.94 172.59 1iyy s LEU 62 N 1.55 2.91 -0.35 8.50 1.43 -1.26 -4.83 118.68 126.63 1iyy s LEU 62 Ca 0.04 -1.01 0.04 0.00 -1.03 0.00 0.00 54.13 52.17 1iyy s LEU 62 Cb -0.17 -1.29 0.26 0.00 0.03 0.00 0.00 46.19 45.03 1iyy s LEU 62 CO 0.03 -0.19 1.26 -0.24 0.23 0.00 0.00 176.35 177.45 1iyy n SER 63 N -0.89 -1.45 0.00 2.29 2.88 -1.26 -4.72 113.62 110.47 1iyy n SER 63 Ca -0.05 -2.16 0.00 0.00 -1.33 0.00 0.00 58.87 55.34 1iyy n SER 63 Cb 0.62 1.23 0.00 0.00 -0.75 0.00 0.00 64.21 65.31 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 0.09 0.00 0.00 -3.46 7.64 -1.26 -5.04 113.62 111.58 1iyy n SER 64 Ca -0.09 0.00 0.00 0.00 1.01 0.00 0.00 58.87 59.79 1iyy n SER 64 Cb 0.73 0.00 0.00 0.00 -1.01 0.00 0.00 64.21 63.93 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 0.00 -2.10 3.63 0.23 0.00 -1.26 -5.16 105.19 100.52 1iyy n GLY 65 Ca 0.00 0.69 -0.01 0.00 0.00 0.00 0.00 46.02 46.71 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 -0.12 -0.10 0.62 1.61 -1.08 -1.26 -5.15 116.67 111.19 1iyy s ASP 66 Ca 0.00 -0.15 -0.18 0.00 -0.52 0.00 0.00 52.55 51.70 1iyy s ASP 66 Cb 0.00 0.22 -0.02 0.00 -1.46 0.00 0.00 42.92 41.66 1iyy s ASP 66 CO 0.00 -0.40 1.25 -0.69 0.52 0.00 0.00 175.17 175.86 1iyy s VAL 67 N -2.59 2.31 0.29 1.11 1.01 -1.26 -4.76 120.40 116.51 1iyy s VAL 67 Ca 0.13 0.19 -0.29 0.00 0.00 0.00 0.00 61.98 62.01 1iyy s VAL 67 Cb 0.03 -3.07 -0.14 0.00 0.00 0.00 0.00 36.38 33.20 1iyy s VAL 67 CO -0.03 -0.04 1.15 0.00 0.00 0.00 0.00 175.10 176.17 1iyy n TYR 68 N -1.78 1.66 -2.00 5.22 4.19 -1.26 -4.85 117.16 118.34 1iyy n TYR 68 Ca 0.15 0.63 -0.01 0.00 3.31 0.00 0.00 57.90 61.97 1iyy n TYR 68 Cb 0.49 -2.32 -0.01 0.00 0.49 0.00 0.00 39.34 37.98 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 1.28 -0.19 0.00 2.98 2.88 -1.26 -4.88 113.62 114.43 1iyy n SER 69 Ca 0.09 -1.19 0.00 0.00 -1.33 0.00 0.00 58.87 56.44 1iyy n SER 69 Cb 0.32 0.06 0.00 0.00 -0.75 0.00 0.00 64.21 63.84 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 4.01 0.00 0.46 0.00 -1.26 -3.63 105.19 104.77 1iyy n GLY 70 Ca -0.05 -1.58 0.00 0.00 0.00 0.00 0.00 46.02 44.39 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 -1.55 0.42 3.57 -0.02 0.00 -1.26 -5.05 105.19 101.31 1iyy n GLY 71 Ca 0.00 -1.23 -0.34 0.00 0.00 0.00 0.00 46.02 44.45 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 -4.00 5.13 1.00 1.61 0.01 -1.26 -5.10 113.70 111.09 1iyy s SER 72 Ca 0.00 -0.03 -0.04 0.00 1.31 0.00 0.00 55.95 57.19 1iyy s SER 72 Cb 0.00 -1.81 0.06 0.00 0.21 0.00 0.00 66.02 64.48 1iyy s SER 72 CO 0.00 0.20 0.35 -0.81 0.41 0.00 0.00 173.24 173.38 1iyy n PRO 73 N 3.37 -0.41 0.00 12.44 -0.04 -1.26 -4.94 135.00 144.17 1iyy n PRO 73 Ca -0.17 -0.54 0.00 0.00 -0.04 0.00 0.00 63.50 62.75 1iyy n PRO 73 Cb 0.52 -0.36 0.00 0.00 -0.04 0.00 0.00 33.50 33.62 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 2.60 -1.57 7.00 0.55 0.00 -1.26 -5.02 105.19 107.50 1iyy n GLY 74 Ca 0.04 -1.28 0.00 0.00 0.00 0.00 0.00 46.02 44.78 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 0.45 0.00 -0.75 4.61 0.00 -1.18 -4.76 120.51 118.87 1iyy n ALA 75 Ca 0.00 0.00 -0.30 0.00 0.00 0.00 0.00 53.44 53.14 1iyy n ALA 75 Cb 0.00 0.00 0.18 0.00 0.00 0.00 0.00 19.45 19.63 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 2.63 0.00 0.00 1.01 -1.26 0.26 116.67 115.31 1iyy s ASP 76 Ca 0.00 1.94 0.00 0.00 0.71 0.00 0.00 52.55 55.20 1iyy s ASP 76 Cb 0.00 -2.47 0.00 0.00 1.01 0.00 0.00 42.92 41.46 1iyy s ASP 76 CO 0.00 -3.24 0.00 -2.11 0.21 0.00 0.00 175.17 170.03 1iyy n ARG 77 N -4.31 0.00 -2.61 8.23 1.85 -0.47 -4.31 116.66 115.05 1iyy n ARG 77 Ca 0.09 0.00 -0.40 0.00 -1.00 0.00 0.00 57.85 56.54 1iyy n ARG 77 Cb 0.53 0.00 -0.05 0.00 -1.05 0.00 0.00 32.46 31.89 1iyy n ARG 77 CO 0.00 0.00 0.00 0.54 -0.01 0.00 0.00 177.63 178.16 1iyy s VAL 78 N 0.00 3.77 0.56 8.89 0.11 -1.08 -3.11 120.40 129.53 1iyy s VAL 78 Ca 0.00 1.77 0.00 0.00 -2.93 0.00 0.00 61.98 60.83 1iyy s VAL 78 Cb 0.00 -4.12 0.03 0.00 -1.53 0.00 0.00 36.38 30.76 1iyy s VAL 78 CO 0.00 0.42 0.79 -0.69 -3.33 0.00 0.00 175.10 172.28 1iyy s VAL 79 N -1.18 2.76 0.11 2.04 1.01 -0.61 -3.66 120.40 120.87 1iyy s VAL 79 Ca 0.43 -0.61 -0.06 0.00 0.00 0.00 0.00 61.98 61.75 1iyy s VAL 79 Cb -0.29 -3.05 0.02 0.00 0.00 0.00 0.00 36.38 33.06 1iyy s VAL 79 CO 0.37 -0.04 0.29 2.22 0.00 0.00 0.00 175.10 177.94 1iyy n PHE 80 N -2.37 -1.25 0.00 5.22 -1.74 -1.01 -1.20 117.46 115.10 1iyy n PHE 80 Ca 0.07 -0.56 0.00 0.00 -0.56 0.00 0.00 57.45 56.41 1iyy n PHE 80 Cb 0.60 0.28 0.00 0.00 1.52 0.00 0.00 39.48 41.87 1iyy n PHE 80 CO 0.00 0.00 0.00 -1.71 -0.56 0.00 0.00 176.76 174.49 1iyy n ASN 81 N -1.06 0.00 -0.14 5.98 2.85 -1.26 -1.23 115.26 120.40 1iyy n ASN 81 Ca -0.02 0.00 0.00 0.00 -0.11 0.00 0.00 54.58 54.45 1iyy n ASN 81 Cb 0.20 0.00 0.00 0.00 1.24 0.00 0.00 39.78 41.22 1iyy n ASN 81 CO 0.00 0.00 0.00 -0.62 -2.11 0.00 0.00 177.26 174.53 1iyy n GLU 82 N -0.82 0.00 0.00 1.20 1.02 -1.26 -4.76 120.64 116.02 1iyy n GLU 82 Ca 0.00 -0.12 0.00 0.00 -0.02 0.00 0.00 57.16 57.02 1iyy n GLU 82 Cb 0.00 -0.09 0.00 0.00 -0.02 0.00 0.00 31.44 31.33 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 0.17 -0.45 1.62 4.05 -1.26 -4.98 115.26 114.41 1iyy n ASN 83 Ca 0.00 -1.06 -0.06 0.00 0.45 0.00 0.00 54.58 53.91 1iyy n ASN 83 Cb 0.51 0.00 -0.03 0.00 1.23 0.00 0.00 39.78 41.50 1iyy n ASN 83 CO 0.00 0.00 0.00 -0.46 -3.05 0.00 0.00 177.26 173.75 1iyy n ASN 84 N -0.03 -4.23 -0.09 1.20 6.94 -1.26 -4.85 115.26 112.94 1iyy n ASN 84 Ca 0.00 0.15 0.21 0.00 -0.02 0.00 0.00 54.58 54.91 1iyy n ASN 84 Cb 0.37 -2.25 0.64 0.00 -2.36 0.00 0.00 39.78 36.19 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 0.12 -1.44 -3.83 4.20 -1.94 -3.47 115.11 108.95 1iyy h GLN 85 Ca -0.12 -0.01 0.00 0.00 0.06 0.00 0.00 58.65 58.58 1iyy h GLN 85 Cb 0.56 -0.03 0.00 0.00 0.30 0.00 0.00 27.48 28.31 1iyy h GLN 85 CO 0.18 0.08 0.00 -0.11 -0.67 0.00 0.00 178.83 178.30 1iyy n LEU 86 N -4.39 -1.08 0.04 1.46 -0.00 -1.26 -5.00 117.00 106.77 1iyy n LEU 86 Ca 0.13 0.00 -0.12 0.00 -0.00 0.00 0.00 56.01 56.02 1iyy n LEU 86 Cb 0.66 -0.54 -0.09 0.00 -0.00 0.00 0.00 43.42 43.46 1iyy n LEU 86 CO 0.36 0.00 0.51 0.00 -0.00 0.00 0.00 177.39 178.26 1iyy h ALA 87 N 0.00 -0.16 0.00 1.96 0.00 -1.47 -3.46 119.26 116.13 1iyy h ALA 87 Ca 0.00 -0.24 0.00 0.00 0.00 0.00 0.00 54.91 54.67 1iyy h ALA 87 Cb 0.00 0.06 0.00 0.00 0.00 0.00 0.00 17.79 17.85 1iyy h ALA 87 CO 0.00 -0.32 0.00 0.41 0.00 0.00 0.00 179.25 179.34 1iyy n GLY 88 N 0.35 0.95 3.58 0.00 0.00 -1.25 -4.66 105.19 104.16 1iyy n GLY 88 Ca -0.08 -1.00 -0.36 0.00 0.00 0.00 0.00 46.02 44.57 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 4.88 0.14 1.61 1.01 -1.26 -1.57 120.40 123.20 1iyy s VAL 89 Ca 0.00 0.01 0.08 0.00 0.00 0.00 0.00 61.98 62.07 1iyy s VAL 89 Cb 0.00 -3.26 -0.04 0.00 0.00 0.00 0.00 36.38 33.08 1iyy s VAL 89 CO 0.00 0.37 -0.19 0.27 0.00 0.00 0.00 175.10 175.55 1iyy s ILE 90 N 1.07 1.72 0.35 2.22 -4.36 -1.18 -1.52 121.20 119.50 1iyy s ILE 90 Ca 0.05 -1.75 0.09 0.00 -0.26 0.00 0.00 60.65 58.78 1iyy s ILE 90 Cb -0.14 -1.70 -0.06 0.00 1.25 0.00 0.00 42.46 41.82 1iyy s ILE 90 CO 0.04 -0.23 -0.00 0.28 0.24 0.00 0.00 174.94 175.26 1iyy s THR 91 N -1.73 2.48 -0.61 8.37 -1.32 -1.07 -1.36 115.64 120.40 1iyy s THR 91 Ca 0.11 -2.01 0.06 0.00 -1.21 0.00 0.00 61.69 58.64 1iyy s THR 91 Cb -0.07 -2.79 0.27 0.00 -1.51 0.00 0.00 72.50 68.41 1iyy s THR 91 CO 0.05 -0.18 0.79 1.41 -2.21 0.00 0.00 174.62 174.49 1iyy n HIS 92 N -0.94 3.56 -3.56 9.09 8.25 0.14 -3.16 115.22 128.60 1iyy n HIS 92 Ca -0.04 -4.09 -0.01 0.00 -0.26 0.00 0.00 57.72 53.32 1iyy n HIS 92 Cb 0.63 -0.53 -0.06 0.00 1.12 0.00 0.00 29.99 31.15 1iyy n HIS 92 CO 0.00 0.00 0.00 0.99 0.64 0.00 0.00 176.34 177.97 1iyy s THR 93 N -2.95 -0.21 0.00 1.59 2.01 -1.11 -3.12 115.64 111.85 1iyy s THR 93 Ca 0.42 0.00 0.00 0.00 0.31 0.00 0.00 61.69 62.42 1iyy s THR 93 Cb 0.19 -1.00 0.00 0.00 0.01 0.00 0.00 72.50 71.70 1iyy s THR 93 CO -0.05 0.00 0.00 0.61 -0.69 0.00 0.00 174.62 174.49 1iyy n GLY 94 N 4.23 2.93 3.22 4.40 0.00 -1.23 -4.90 105.19 113.84 1iyy n GLY 94 Ca -0.15 0.00 -0.42 0.00 0.00 0.00 0.00 46.02 45.45 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 -2.58 3.69 -1.44 4.61 0.00 -1.18 -4.70 121.76 120.15 1iyy s ALA 95 Ca 0.00 -3.01 -0.09 0.00 0.00 0.00 0.00 51.96 48.86 1iyy s ALA 95 Cb 0.00 -3.03 0.01 0.00 0.00 0.00 0.00 23.12 20.10 1iyy s ALA 95 CO 0.00 -2.09 0.24 0.43 0.00 0.00 0.00 175.76 174.34 1iyy n SER 96 N 4.20 -0.57 0.00 0.00 7.64 -1.26 -1.77 113.62 121.86 1iyy n SER 96 Ca 0.03 -1.24 0.00 0.00 1.01 0.00 0.00 58.87 58.68 1iyy n SER 96 Cb 0.42 -1.87 0.00 0.00 -1.01 0.00 0.00 64.21 61.75 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 -2.36 2.04 0.00 0.23 0.00 -1.26 -4.75 105.19 99.09 1iyy n GLY 97 Ca -0.27 -0.67 0.00 0.00 0.00 0.00 0.00 46.02 45.08 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 2.58 0.00 -1.36 1.61 0.23 -0.73 -3.57 115.26 114.03 1iyy n ASN 98 Ca 0.00 0.00 0.14 0.00 -0.53 0.00 0.00 54.58 54.19 1iyy n ASN 98 Cb 0.00 0.00 -0.08 0.00 -2.08 0.00 0.00 39.78 37.62 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 -0.80 -6.93 -4.88 0.53 2.85 -1.25 -2.75 115.26 102.03 1iyy n ASN 99 Ca 0.00 1.32 -0.34 0.00 -0.11 0.00 0.00 54.58 55.45 1iyy n ASN 99 Cb 0.00 -4.61 -0.05 0.00 1.24 0.00 0.00 39.78 36.35 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 -4.52 3.57 -0.23 1.20 0.40 -1.23 -3.52 117.98 113.66 1iyy s PHE 100 Ca 0.00 0.62 -0.13 0.00 -0.60 0.00 0.00 56.93 56.82 1iyy s PHE 100 Cb 0.00 -2.03 0.07 0.00 0.51 0.00 0.00 43.02 41.57 1iyy s PHE 100 CO 0.00 0.58 0.56 0.14 0.70 0.00 0.00 175.22 177.20 1iyy s VAL 101 N -1.35 -0.01 0.14 -0.44 -7.23 -1.19 -4.84 120.40 105.48 1iyy s VAL 101 Ca 0.30 0.04 -0.32 0.00 -1.81 0.00 0.00 61.98 60.19 1iyy s VAL 101 Cb -0.13 -0.81 -0.18 0.00 0.56 0.00 0.00 36.38 35.81 1iyy s VAL 101 CO 0.17 0.02 0.69 -1.84 -0.31 0.00 0.00 175.10 173.83 1iyy n GLU 102 N 4.21 0.00 -2.82 4.82 0.28 -1.26 -2.59 120.64 123.28 1iyy n GLU 102 Ca -0.21 0.00 -0.42 0.00 -0.16 0.00 0.00 57.16 56.37 1iyy n GLU 102 Cb 0.57 -1.16 -0.03 0.00 1.43 0.00 0.00 31.44 32.25 1iyy n GLU 102 CO 0.00 0.00 0.00 0.00 -0.16 0.00 0.00 177.13 176.97