#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 2.60 -3.91 0.00 -0.08 -1.05 -4.72 116.55 109.39 1iyy n ASP 3 Ca 0.00 -1.77 -0.39 0.00 -1.51 0.00 0.00 54.79 51.12 1iyy n ASP 3 Cb 0.00 -0.13 -0.01 0.00 2.34 0.00 0.00 41.12 43.31 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 0.75 2.87 -3.01 -0.67 4.01 -1.18 -4.83 117.16 115.10 1iyy n TYR 4 Ca 0.11 -3.10 -0.41 0.00 -0.16 0.00 0.00 57.90 54.34 1iyy n TYR 4 Cb 0.40 -1.13 -0.05 0.00 -0.31 0.00 0.00 39.34 38.25 1iyy n TYR 4 CO 0.00 0.00 0.00 -0.08 -0.46 0.00 0.00 176.86 176.32 1iyy s THR 5 N -2.55 4.97 -0.08 -0.72 -1.32 -1.25 -2.55 115.64 112.14 1iyy s THR 5 Ca 0.33 1.41 0.11 0.00 -1.21 0.00 0.00 61.69 62.33 1iyy s THR 5 Cb 0.05 -4.04 0.17 0.00 -1.51 0.00 0.00 72.50 67.18 1iyy s THR 5 CO 0.06 0.10 1.07 0.00 -2.21 0.00 0.00 174.62 173.63 1iyy n GLY 7 N -1.00 1.05 1.69 0.00 0.00 -1.26 -4.91 105.19 100.76 1iyy n GLY 7 Ca 0.09 -0.02 -0.03 0.00 0.00 0.00 0.00 46.02 46.07 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 -0.84 -0.03 1.61 7.64 -1.26 -4.96 113.62 115.78 1iyy n SER 8 Ca 0.00 -1.60 -0.02 0.00 1.01 0.00 0.00 58.87 58.26 1iyy n SER 8 Cb 0.00 0.35 -0.07 0.00 -1.01 0.00 0.00 64.21 63.48 1iyy n SER 8 CO 0.00 0.00 0.00 0.59 -3.01 0.00 0.00 175.04 172.62 1iyy n ASN 9 N -0.61 2.86 -3.61 6.43 5.03 -1.26 -5.05 115.26 119.05 1iyy n ASN 9 Ca -0.14 0.00 -0.34 0.00 0.87 0.00 0.00 54.58 54.97 1iyy n ASN 9 Cb 0.67 0.88 0.03 0.00 -1.02 0.00 0.00 39.78 40.33 1iyy n ASN 9 CO 0.00 0.00 0.00 0.00 -1.83 0.00 0.00 177.26 175.43 1iyy s TYR 11 N -2.01 3.29 0.04 0.00 2.02 -1.06 -4.69 117.35 114.95 1iyy s TYR 11 Ca 0.25 1.60 -0.30 0.00 -0.37 0.00 0.00 57.07 58.25 1iyy s TYR 11 Cb -0.03 -2.86 -0.04 0.00 -0.40 0.00 0.00 41.96 38.63 1iyy s TYR 11 CO 0.88 -0.19 0.95 -1.12 -1.57 0.00 0.00 175.55 174.51 1iyy s SER 12 N -2.23 7.40 0.25 2.29 0.01 -1.26 -2.54 113.70 117.62 1iyy s SER 12 Ca 0.62 1.69 0.19 0.00 1.31 0.00 0.00 55.95 59.76 1iyy s SER 12 Cb -0.10 -2.57 0.96 0.00 0.21 0.00 0.00 66.02 64.52 1iyy s SER 12 CO 0.15 -0.16 1.59 -1.54 0.41 0.00 0.00 173.24 173.69 1iyy n SER 13 N 3.39 0.50 -0.07 2.44 3.41 -1.26 -1.32 113.62 120.71 1iyy n SER 13 Ca 0.04 0.69 -0.04 0.00 -0.26 0.00 0.00 58.87 59.30 1iyy n SER 13 Cb 0.50 -0.77 -0.16 0.00 -0.26 0.00 0.00 64.21 63.52 1iyy n SER 13 CO 0.00 0.00 0.00 -1.54 -0.16 0.00 0.00 175.04 173.34 1iyy n SER 14 N -2.13 0.20 0.07 4.04 3.41 -1.26 -4.21 113.62 113.74 1iyy n SER 14 Ca -0.00 0.00 -0.10 0.00 -0.26 0.00 0.00 58.87 58.51 1iyy n SER 14 Cb 0.09 1.27 0.00 0.00 -0.26 0.00 0.00 64.21 65.32 1iyy n SER 14 CO 0.00 0.00 0.00 -0.78 -0.16 0.00 0.00 175.04 174.10 1iyy h ASP 15 N 0.00 0.39 -0.79 4.04 1.82 -1.65 -2.89 116.42 117.34 1iyy h ASP 15 Ca -0.37 -0.29 0.09 0.00 -0.39 0.00 0.00 57.03 56.07 1iyy h ASP 15 Cb 1.83 -0.12 -0.05 0.00 0.68 0.00 0.00 39.33 41.67 1iyy h ASP 15 CO 0.02 1.06 0.52 0.58 -1.61 0.00 0.00 179.24 179.81 1iyy h VAL 16 N 0.19 0.97 -0.90 2.25 2.07 -1.38 0.86 116.25 120.30 1iyy h VAL 16 Ca -0.05 -0.26 0.03 0.00 0.82 0.00 0.00 66.70 67.24 1iyy h VAL 16 Cb 1.43 0.15 -0.05 0.00 -1.52 0.00 0.00 31.29 31.30 1iyy h VAL 16 CO 0.14 0.14 0.59 -1.28 0.02 0.00 0.00 177.57 177.17 1iyy h SER 17 N 0.75 0.99 -0.37 0.57 0.87 -1.68 0.99 113.55 115.68 1iyy h SER 17 Ca 0.36 -0.01 -0.01 0.00 -1.23 0.00 0.00 61.79 60.89 1iyy h SER 17 Cb 0.40 -0.23 -0.02 0.00 -0.44 0.00 0.00 62.40 62.11 1iyy h SER 17 CO -0.14 0.70 0.18 0.74 -0.53 0.00 0.00 176.83 177.78 1iyy h THR 18 N 1.17 1.17 0.00 2.23 2.02 -0.88 0.12 112.91 118.73 1iyy h THR 18 Ca 0.35 -0.48 0.00 0.00 0.77 0.00 0.00 66.41 67.05 1iyy h THR 18 Cb -0.05 0.80 0.00 0.00 -1.74 0.00 0.00 68.15 67.16 1iyy h THR 18 CO -0.10 0.18 0.00 0.00 0.37 0.00 0.00 175.52 175.97 1iyy n ALA 19 N -2.27 2.13 0.03 6.16 0.00 -0.66 -2.51 120.51 123.38 1iyy n ALA 19 Ca -0.00 -0.09 -0.00 0.00 0.00 0.00 0.00 53.44 53.34 1iyy n ALA 19 Cb 0.11 -1.38 -0.09 0.00 0.00 0.00 0.00 19.45 18.09 1iyy n ALA 19 CO 0.00 0.00 0.00 0.94 0.00 0.00 0.00 177.50 178.44 1iyy n GLN 20 N -1.41 0.62 0.07 0.00 0.00 0.33 -3.50 117.38 113.49 1iyy n GLN 20 Ca 0.08 0.21 0.13 0.00 -0.00 0.00 0.00 57.00 57.43 1iyy n GLN 20 Cb 0.24 -1.80 0.45 0.00 0.00 0.00 0.00 30.24 29.13 1iyy n GLN 20 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.06 177.06 1iyy n ALA 21 N -2.41 2.39 -0.06 1.69 0.00 0.21 -2.17 120.51 120.16 1iyy n ALA 21 Ca -0.11 -0.08 -0.05 0.00 0.00 0.00 0.00 53.44 53.20 1iyy n ALA 21 Cb 0.85 -1.44 -0.04 0.00 0.00 0.00 0.00 19.45 18.83 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 2.69 0.02 0.00 0.00 0.00 -1.61 -1.62 119.26 118.74 1iyy h ALA 22 Ca 0.00 -0.28 -0.01 0.00 0.00 0.00 0.00 54.91 54.62 1iyy h ALA 22 Cb 0.66 0.13 -0.00 0.00 0.00 0.00 0.00 17.79 18.58 1iyy h ALA 22 CO 0.00 0.13 -0.06 0.78 0.00 0.00 0.00 179.25 180.10 1iyy h GLY 23 N -1.00 0.00 0.22 0.00 0.00 -1.65 -1.10 103.07 99.54 1iyy h GLY 23 Ca -0.02 0.00 -0.01 0.00 0.00 0.00 0.00 47.33 47.29 1iyy h GLY 23 CO -0.01 0.00 -0.10 -1.82 0.00 0.00 0.00 176.54 174.60 1iyy h TYR 24 N 0.00 -0.27 0.45 5.60 3.20 -1.52 -2.67 116.97 121.76 1iyy h TYR 24 Ca -0.00 -0.01 -0.01 0.00 3.14 0.00 0.00 58.73 61.85 1iyy h TYR 24 Cb 0.15 0.09 -0.02 0.00 1.54 0.00 0.00 36.73 38.49 1iyy h TYR 24 CO 0.00 -0.16 -0.44 0.37 -1.64 0.00 0.00 178.16 176.30 1iyy h GLN 25 N -1.08 -0.85 -1.14 1.82 5.75 -1.14 -0.93 115.11 117.55 1iyy h GLN 25 Ca -0.03 0.06 0.35 0.00 -0.15 0.00 0.00 58.65 58.88 1iyy h GLN 25 Cb 0.23 0.19 -0.12 0.00 1.07 0.00 0.00 27.48 28.85 1iyy h GLN 25 CO 0.05 -0.57 0.71 -0.07 -2.65 0.00 0.00 178.83 176.31 1iyy h LEU 26 N -0.88 0.38 0.34 -2.39 -0.00 -1.37 0.40 115.31 111.79 1iyy h LEU 26 Ca -0.06 0.14 -0.02 0.00 -0.00 0.00 0.00 57.88 57.95 1iyy h LEU 26 Cb 0.76 0.10 0.00 0.00 -0.00 0.00 0.00 40.66 41.52 1iyy h LEU 26 CO -0.05 -0.10 -0.16 -0.74 -0.00 0.00 0.00 178.44 177.40 1iyy h HIS 27 N 0.24 -0.42 -0.24 1.13 2.76 -0.85 -2.48 115.15 115.30 1iyy h HIS 27 Ca 0.73 -0.01 0.00 0.00 -2.20 0.00 0.00 60.37 58.89 1iyy h HIS 27 Cb 2.00 0.14 0.00 0.00 1.55 0.00 0.00 27.41 31.10 1iyy h HIS 27 CO -0.01 -0.10 0.00 -1.91 -1.30 0.00 0.00 177.93 174.61 1iyy n GLU 28 N -5.16 1.82 0.00 5.26 4.07 -0.19 -3.46 120.64 122.97 1iyy n GLU 28 Ca -0.10 -0.97 0.07 0.00 -0.06 0.00 0.00 57.16 56.10 1iyy n GLU 28 Cb 0.27 -1.37 0.02 0.00 -0.06 0.00 0.00 31.44 30.30 1iyy n GLU 28 CO 0.00 0.00 0.00 -3.47 -0.06 0.00 0.00 177.13 173.60 1iyy n ASP 29 N 0.24 1.72 0.00 4.31 -0.08 0.12 -4.95 116.55 117.91 1iyy n ASP 29 Ca 0.09 -1.36 0.00 0.00 -1.51 0.00 0.00 54.79 52.01 1iyy n ASP 29 Cb 0.32 0.28 0.00 0.00 2.34 0.00 0.00 41.12 44.06 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 0.93 1.72 0.00 0.27 0.00 -1.20 -5.00 105.19 101.90 1iyy n GLY 30 Ca 0.07 0.00 0.00 0.00 0.00 0.00 0.00 46.02 46.09 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 -2.00 3.64 0.00 1.61 4.07 -0.94 -5.05 120.64 121.97 1iyy n GLU 31 Ca 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 57.16 57.10 1iyy n GLU 31 Cb 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 31.44 31.38 1iyy n GLU 31 CO 0.00 0.00 0.00 0.25 -0.06 0.00 0.00 177.13 177.32 1iyy n THR 32 N 0.00 0.00 -3.06 6.31 -2.24 -1.25 -4.45 114.28 109.59 1iyy n THR 32 Ca 0.00 0.00 0.00 0.00 -2.27 0.00 0.00 64.05 61.78 1iyy n THR 32 Cb 0.00 0.00 0.00 0.00 -2.10 0.00 0.00 70.33 68.23 1iyy n THR 32 CO 0.00 0.00 0.00 1.33 -0.57 0.00 0.00 175.07 175.83 1iyy n VAL 33 N 0.00 0.00 -1.75 2.28 0.24 -1.26 -4.87 118.33 112.97 1iyy n VAL 33 Ca 0.00 0.00 -0.18 0.00 -2.04 0.00 0.00 64.34 62.12 1iyy n VAL 33 Cb 0.00 0.00 -0.07 0.00 -1.47 0.00 0.00 33.84 32.30 1iyy n VAL 33 CO 0.00 0.00 0.00 -0.83 -2.14 0.00 0.00 176.83 173.86 1iyy s GLY 34 N -0.89 -0.53 -1.77 7.63 0.00 -1.26 -3.76 107.32 106.73 1iyy s GLY 34 Ca 0.00 -1.25 -0.16 0.00 0.00 0.00 0.00 44.72 43.31 1iyy s GLY 34 CO 0.00 3.99 0.41 -1.26 0.00 0.00 0.00 173.10 176.24 1iyy n SER 35 N 17.28 -0.96 0.00 1.64 2.88 -1.26 -4.73 113.62 128.47 1iyy n SER 35 Ca 0.44 -1.25 0.00 0.00 -1.33 0.00 0.00 58.87 56.73 1iyy n SER 35 Cb 0.45 -1.63 0.00 0.00 -0.75 0.00 0.00 64.21 62.28 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 -2.61 4.34 -3.43 -3.46 4.13 -1.25 -5.07 115.26 107.93 1iyy n ASN 36 Ca -0.03 0.00 -0.27 0.00 1.68 0.00 0.00 54.58 55.96 1iyy n ASN 36 Cb 0.53 0.64 0.02 0.00 -1.54 0.00 0.00 39.78 39.43 1iyy n ASN 36 CO 0.00 0.00 0.00 -1.20 0.28 0.00 0.00 177.26 176.34 1iyy n SER 37 N -1.57 -5.95 -0.03 6.41 7.64 -1.26 -4.92 113.62 113.95 1iyy n SER 37 Ca 0.00 -0.23 0.04 0.00 1.01 0.00 0.00 58.87 59.69 1iyy n SER 37 Cb 0.23 -2.59 -0.15 0.00 -1.01 0.00 0.00 64.21 60.69 1iyy n SER 37 CO 0.00 0.00 0.00 0.00 -3.01 0.00 0.00 175.04 172.03 1iyy n TYR 38 N -0.91 0.11 -2.57 1.43 4.19 -1.26 -4.87 117.16 113.27 1iyy n TYR 38 Ca -0.10 0.03 -0.41 0.00 3.31 0.00 0.00 57.90 60.73 1iyy n TYR 38 Cb 0.64 -0.71 -0.03 0.00 0.49 0.00 0.00 39.34 39.73 1iyy n TYR 38 CO 0.00 0.00 0.00 -1.25 0.91 0.00 0.00 176.86 176.52 1iyy s PRO 39 N -3.17 3.23 0.30 2.98 0.04 -1.25 -4.35 135.00 132.78 1iyy s PRO 39 Ca -0.08 -0.19 0.02 0.00 0.04 0.00 0.00 61.00 60.79 1iyy s PRO 39 Cb 0.11 -4.16 -0.01 0.00 0.04 0.00 0.00 34.50 30.49 1iyy s PRO 39 CO 0.87 -2.07 0.07 0.72 0.04 0.00 0.00 177.00 176.63 1iyy n HIS 40 N 9.19 0.30 -3.91 0.56 -0.00 -1.15 -4.93 115.22 115.28 1iyy n HIS 40 Ca 0.04 -1.77 -0.34 0.00 -0.00 0.00 0.00 57.72 55.65 1iyy n HIS 40 Cb 0.49 -0.07 -0.05 0.00 -0.00 0.00 0.00 29.99 30.36 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 -3.12 3.43 -0.10 -0.41 0.00 -1.26 -0.77 119.74 117.51 1iyy s LYS 41 Ca 0.10 -0.27 -0.01 0.00 0.00 0.00 0.00 55.97 55.79 1iyy s LYS 41 Cb 0.00 -3.11 -0.03 0.00 0.00 0.00 0.00 37.83 34.69 1iyy s LYS 41 CO 0.07 0.70 -0.07 -0.47 0.00 0.00 0.00 175.35 175.59 1iyy s TYR 42 N -1.24 2.94 -2.39 1.78 5.04 -0.59 -4.75 117.35 118.16 1iyy s TYR 42 Ca 0.24 -0.15 0.22 0.00 -2.44 0.00 0.00 57.07 54.94 1iyy s TYR 42 Cb -0.12 -1.80 0.69 0.00 0.35 0.00 0.00 41.96 41.08 1iyy s TYR 42 CO 0.14 0.16 1.53 0.27 -1.34 0.00 0.00 175.55 176.31 1iyy n ASN 43 N 2.75 2.05 -2.55 4.32 0.23 -1.26 -3.38 115.26 117.41 1iyy n ASN 43 Ca -0.18 -1.75 -0.00 0.00 -0.53 0.00 0.00 54.58 52.12 1iyy n ASN 43 Cb 0.53 -0.11 -0.00 0.00 -2.08 0.00 0.00 39.78 38.11 1iyy n ASN 43 CO 0.00 0.00 0.00 -0.46 -0.93 0.00 0.00 177.26 175.87 1iyy n ASN 44 N 0.58 -4.08 0.00 0.53 6.94 -1.26 -4.97 115.26 113.00 1iyy n ASN 44 Ca 0.17 1.05 0.00 0.00 -0.02 0.00 0.00 54.58 55.78 1iyy n ASN 44 Cb 0.40 -1.94 0.00 0.00 -2.36 0.00 0.00 39.78 35.88 1iyy n ASN 44 CO 0.00 0.00 0.00 -1.22 -1.03 0.00 0.00 177.26 175.01 1iyy n TYR 45 N 2.23 0.00 -0.34 -2.53 4.01 -1.26 -4.83 117.16 114.43 1iyy n TYR 45 Ca -0.03 0.00 0.01 0.00 -0.16 0.00 0.00 57.90 57.72 1iyy n TYR 45 Cb 0.04 0.00 0.06 0.00 -0.31 0.00 0.00 39.34 39.13 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 -1.37 -0.18 0.00 -0.72 0.00 -1.26 -4.71 120.64 112.40 1iyy n GLU 46 Ca 0.00 1.40 0.00 0.00 0.00 0.00 0.00 57.16 58.56 1iyy n GLU 46 Cb 0.20 -2.08 0.00 0.00 0.00 0.00 0.00 31.44 29.56 1iyy n GLU 46 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.13 177.54 1iyy n GLY 47 N -1.46 0.00 3.77 8.31 0.00 -1.26 -5.16 105.19 109.39 1iyy n GLY 47 Ca 0.10 0.00 -0.33 0.00 0.00 0.00 0.00 46.02 45.79 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 0.00 3.28 -0.45 1.61 0.08 -1.26 -5.02 117.98 116.21 1iyy s PHE 48 Ca 0.00 0.21 0.05 0.00 0.12 0.00 0.00 56.93 57.31 1iyy s PHE 48 Cb 0.00 -1.74 0.42 0.00 -0.57 0.00 0.00 43.02 41.12 1iyy s PHE 48 CO 0.00 0.55 1.16 -0.25 -0.10 0.00 0.00 175.22 176.57 1iyy n ASP 49 N 1.29 4.85 -3.40 1.36 8.00 -1.26 -5.00 116.55 122.38 1iyy n ASP 49 Ca -0.14 -3.73 -0.14 0.00 0.71 0.00 0.00 54.79 51.50 1iyy n ASP 49 Cb 0.53 -0.48 0.13 0.00 -0.02 0.00 0.00 41.12 41.28 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 -0.49 -2.37 -1.54 1.24 3.72 -1.26 -4.95 117.46 111.81 1iyy n PHE 50 Ca 0.40 -0.09 0.03 0.00 -0.05 0.00 0.00 57.45 57.74 1iyy n PHE 50 Cb 0.65 -1.12 0.04 0.00 -0.94 0.00 0.00 39.48 38.11 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 -1.60 0.69 0.00 4.37 3.41 -1.26 -4.93 113.62 114.30 1iyy n SER 51 Ca 0.06 -2.15 0.00 0.00 -0.26 0.00 0.00 58.87 56.52 1iyy n SER 51 Cb 0.27 -0.22 0.00 0.00 -0.26 0.00 0.00 64.21 64.00 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 -0.39 0.00 -3.92 -3.33 0.31 -1.26 -5.09 118.33 104.65 1iyy n VAL 52 Ca 0.04 0.00 -0.11 0.00 -0.01 0.00 0.00 64.34 64.26 1iyy n VAL 52 Cb 0.64 -0.26 -0.00 0.00 -0.91 0.00 0.00 33.84 33.30 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 -1.00 0.33 -0.12 4.52 0.15 -1.26 -5.08 113.70 111.24 1iyy s SER 53 Ca 0.00 -1.24 -0.22 0.00 0.70 0.00 0.00 55.95 55.19 1iyy s SER 53 Cb 0.00 0.77 -0.19 0.00 -1.71 0.00 0.00 66.02 64.89 1iyy s SER 53 CO 0.00 -1.51 0.60 0.28 1.20 0.00 0.00 173.24 173.81 1iyy h SER 54 N 2.05 -0.01 -1.48 5.45 0.02 -1.98 -3.42 113.55 114.18 1iyy h SER 54 Ca -0.30 -0.73 -0.45 0.00 -0.84 0.00 0.00 61.79 59.47 1iyy h SER 54 Cb 1.25 0.00 -0.06 0.00 0.14 0.00 0.00 62.40 63.73 1iyy h SER 54 CO 0.39 0.85 1.12 -2.16 -1.14 0.00 0.00 176.83 175.89 1iyy s PRO 55 N -2.15 2.85 0.63 3.45 0.04 -1.26 -4.86 135.00 133.70 1iyy s PRO 55 Ca -0.14 -0.10 0.04 0.00 0.04 0.00 0.00 61.00 60.84 1iyy s PRO 55 Cb -0.02 -4.73 0.12 0.00 0.04 0.00 0.00 34.50 29.91 1iyy s PRO 55 CO 0.52 -2.77 0.87 0.66 0.04 0.00 0.00 177.00 176.32 1iyy n TYR 56 N 12.00 -2.66 -3.69 0.56 4.01 -1.22 -4.55 117.16 121.61 1iyy n TYR 56 Ca 0.26 -1.85 -0.10 0.00 -0.16 0.00 0.00 57.90 56.05 1iyy n TYR 56 Cb 0.50 -0.62 -0.10 0.00 -0.31 0.00 0.00 39.34 38.81 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 -2.72 -0.64 0.07 -0.72 2.02 -0.63 -1.54 117.35 113.19 1iyy s TYR 57 Ca 0.61 1.38 -0.15 0.00 -0.37 0.00 0.00 57.07 58.55 1iyy s TYR 57 Cb -0.04 0.30 -0.06 0.00 -0.40 0.00 0.00 41.96 41.75 1iyy s TYR 57 CO 0.40 -0.35 0.47 -1.83 -1.57 0.00 0.00 175.55 172.67 1iyy s GLU 58 N 1.24 3.96 -0.27 -0.62 1.03 0.05 -2.58 118.70 121.51 1iyy s GLU 58 Ca -0.08 0.45 -0.23 0.00 0.03 0.00 0.00 54.97 55.14 1iyy s GLU 58 Cb -0.07 -3.11 0.07 0.00 -0.80 0.00 0.00 34.13 30.22 1iyy s GLU 58 CO -0.11 0.60 0.72 -0.46 -1.33 0.00 0.00 175.26 174.68 1iyy s TRP 59 N -1.24 -0.84 0.53 4.83 -0.11 -1.22 -2.94 118.94 117.94 1iyy s TRP 59 Ca 0.30 1.95 -0.20 0.00 1.22 0.00 0.00 56.10 59.37 1iyy s TRP 59 Cb -0.16 0.35 -0.06 0.00 -1.50 0.00 0.00 33.47 32.10 1iyy s TRP 59 CO 0.17 -0.41 1.13 -1.25 -4.62 0.00 0.00 176.95 171.97 1iyy s PRO 60 N 0.66 3.41 -0.10 5.86 0.04 -1.26 -2.05 135.00 141.56 1iyy s PRO 60 Ca -0.02 1.63 0.04 0.00 0.04 0.00 0.00 61.00 62.69 1iyy s PRO 60 Cb -0.05 -2.06 0.00 0.00 0.04 0.00 0.00 34.50 32.43 1iyy s PRO 60 CO -0.04 -0.80 -0.23 -1.50 0.04 0.00 0.00 177.00 174.47 1iyy s ILE 61 N -1.74 2.01 0.44 0.56 1.10 -1.09 -4.76 121.20 117.72 1iyy s ILE 61 Ca 0.72 -0.98 0.06 0.00 -0.51 0.00 0.00 60.65 59.93 1iyy s ILE 61 Cb -0.24 -1.74 -0.06 0.00 0.15 0.00 0.00 42.46 40.56 1iyy s ILE 61 CO 0.28 0.55 0.04 -0.76 -2.11 0.00 0.00 174.94 172.94 1iyy s LEU 62 N 0.44 2.77 -0.15 8.50 1.43 -1.26 -4.83 118.68 125.58 1iyy s LEU 62 Ca -0.17 -1.39 0.15 0.00 -1.03 0.00 0.00 54.13 51.68 1iyy s LEU 62 Cb -0.17 -0.94 0.38 0.00 0.03 0.00 0.00 46.19 45.48 1iyy s LEU 62 CO 0.07 -0.58 1.19 -1.20 0.23 0.00 0.00 176.35 176.05 1iyy n SER 63 N -1.10 1.59 -0.00 2.29 7.64 -1.26 -4.64 113.62 118.14 1iyy n SER 63 Ca -0.08 -3.31 0.09 0.00 1.01 0.00 0.00 58.87 56.58 1iyy n SER 63 Cb 0.67 -0.45 -0.11 0.00 -1.01 0.00 0.00 64.21 63.30 1iyy n SER 63 CO 0.00 0.00 0.00 -0.24 -3.01 0.00 0.00 175.04 171.79 1iyy n SER 64 N -0.81 0.82 0.00 6.43 2.88 -1.26 -4.96 113.62 116.72 1iyy n SER 64 Ca 0.15 -0.70 0.00 0.00 -1.33 0.00 0.00 58.87 56.99 1iyy n SER 64 Cb 0.77 1.21 0.00 0.00 -0.75 0.00 0.00 64.21 65.44 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 1.43 0.71 4.01 0.46 0.00 -1.26 -5.05 105.19 105.48 1iyy n GLY 65 Ca 0.02 0.00 -0.19 0.00 0.00 0.00 0.00 46.02 45.84 1iyy n GLY 65 CO 0.00 0.00 0.00 0.99 0.00 0.00 0.00 173.32 174.31 1iyy s ASP 66 N -2.40 5.29 0.24 1.61 1.11 -1.26 -5.08 116.67 116.18 1iyy s ASP 66 Ca 0.00 -0.43 -0.10 0.00 0.18 0.00 0.00 52.55 52.20 1iyy s ASP 66 Cb 0.00 -0.40 -0.07 0.00 1.07 0.00 0.00 42.92 43.51 1iyy s ASP 66 CO 0.00 -1.11 0.58 -0.69 1.18 0.00 0.00 175.17 175.12 1iyy s VAL 67 N -2.61 4.90 -0.31 -1.27 1.01 -1.26 -4.80 120.40 116.05 1iyy s VAL 67 Ca 0.58 0.54 -0.40 0.00 0.00 0.00 0.00 61.98 62.70 1iyy s VAL 67 Cb -0.09 -3.62 -0.16 0.00 0.00 0.00 0.00 36.38 32.52 1iyy s VAL 67 CO 0.37 -0.09 1.79 0.00 0.00 0.00 0.00 175.10 177.17 1iyy n TYR 68 N -0.19 1.96 -1.16 5.22 4.19 -1.26 -4.77 117.16 121.16 1iyy n TYR 68 Ca 0.01 0.57 0.01 0.00 3.31 0.00 0.00 57.90 61.80 1iyy n TYR 68 Cb 0.53 -2.44 0.01 0.00 0.49 0.00 0.00 39.34 37.92 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 5.77 0.49 0.00 2.98 2.88 -1.26 -4.18 113.62 120.31 1iyy n SER 69 Ca 0.29 -1.63 0.00 0.00 -1.33 0.00 0.00 58.87 56.21 1iyy n SER 69 Cb 0.12 -0.10 0.00 0.00 -0.75 0.00 0.00 64.21 63.48 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 -0.20 4.45 0.00 0.46 0.00 -1.26 -4.76 105.19 103.88 1iyy n GLY 70 Ca 0.01 -1.17 0.00 0.00 0.00 0.00 0.00 46.02 44.86 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 -1.28 0.56 3.67 -0.02 0.00 -1.26 -5.05 105.19 101.80 1iyy n GLY 71 Ca 0.00 -0.98 -0.42 0.00 0.00 0.00 0.00 46.02 44.61 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 -4.00 6.76 -0.09 1.61 1.04 -1.26 -4.91 113.70 112.85 1iyy s SER 72 Ca 0.00 2.09 -0.10 0.00 0.48 0.00 0.00 55.95 58.42 1iyy s SER 72 Cb 0.00 -2.54 -0.07 0.00 0.10 0.00 0.00 66.02 63.51 1iyy s SER 72 CO 0.00 -0.85 0.34 1.55 0.98 0.00 0.00 173.24 175.26 1iyy h PRO 73 N 8.89 -0.12 0.00 4.02 0.13 -1.96 -3.47 132.00 139.49 1iyy h PRO 73 Ca -0.36 0.01 0.00 0.00 -0.87 0.00 0.00 66.00 64.78 1iyy h PRO 73 Cb 1.16 0.03 0.00 0.00 0.13 0.00 0.00 31.00 32.32 1iyy h PRO 73 CO 0.95 0.12 0.00 0.41 -0.23 0.00 0.00 178.00 179.25 1iyy n GLY 74 N 1.36 0.42 5.01 1.56 0.00 -1.26 -4.84 105.19 107.44 1iyy n GLY 74 Ca -0.04 0.00 0.00 0.00 0.00 0.00 0.00 46.02 45.98 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 -3.16 4.61 0.00 -1.17 -4.49 120.51 113.29 1iyy n ALA 75 Ca 0.00 0.00 -0.29 0.00 0.00 0.00 0.00 53.44 53.15 1iyy n ALA 75 Cb 0.00 0.00 -0.17 0.00 0.00 0.00 0.00 19.45 19.28 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 2.64 -0.26 0.00 1.01 -1.26 -1.13 116.67 113.66 1iyy s ASP 76 Ca 0.00 -0.46 -0.01 0.00 0.71 0.00 0.00 52.55 52.79 1iyy s ASP 76 Cb 0.00 -1.07 0.14 0.00 1.01 0.00 0.00 42.92 43.00 1iyy s ASP 76 CO 0.00 0.14 0.40 0.00 0.21 0.00 0.00 175.17 175.92 1iyy s ARG 77 N 0.30 0.38 0.20 8.23 3.03 -0.80 -2.67 118.95 127.63 1iyy s ARG 77 Ca -0.14 0.42 -0.30 0.00 2.03 0.00 0.00 55.73 57.74 1iyy s ARG 77 Cb -0.16 -0.38 -0.08 0.00 -1.03 0.00 0.00 34.95 33.30 1iyy s ARG 77 CO 0.06 -0.77 0.98 0.54 -1.13 0.00 0.00 175.30 174.98 1iyy s VAL 78 N 2.56 4.10 0.41 4.99 0.11 -0.87 -2.47 120.40 129.22 1iyy s VAL 78 Ca 0.12 1.96 0.05 0.00 -2.93 0.00 0.00 61.98 61.18 1iyy s VAL 78 Cb -0.14 -4.25 0.00 0.00 -1.53 0.00 0.00 36.38 30.46 1iyy s VAL 78 CO -0.21 0.41 0.58 -0.69 -3.33 0.00 0.00 175.10 171.85 1iyy s VAL 79 N -0.73 3.65 0.14 2.04 1.01 -0.95 -3.40 120.40 122.15 1iyy s VAL 79 Ca 0.44 -0.84 -0.08 0.00 0.00 0.00 0.00 61.98 61.50 1iyy s VAL 79 Cb -0.26 -3.29 0.03 0.00 0.00 0.00 0.00 36.38 32.86 1iyy s VAL 79 CO 0.33 -0.14 0.39 2.22 0.00 0.00 0.00 175.10 177.89 1iyy n PHE 80 N -1.88 -1.32 0.00 5.22 -1.74 -1.07 -1.68 117.46 114.99 1iyy n PHE 80 Ca 0.03 -0.71 0.00 0.00 -0.56 0.00 0.00 57.45 56.21 1iyy n PHE 80 Cb 0.58 0.35 0.00 0.00 1.52 0.00 0.00 39.48 41.94 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 -1.10 0.00 -0.62 5.98 4.05 -1.26 -1.60 115.26 120.72 1iyy n ASN 81 Ca -0.03 0.00 -0.02 0.00 0.45 0.00 0.00 54.58 54.98 1iyy n ASN 81 Cb 0.26 0.00 -0.02 0.00 1.23 0.00 0.00 39.78 41.25 1iyy n ASN 81 CO 0.00 0.00 0.00 -1.84 -3.05 0.00 0.00 177.26 172.37 1iyy n GLU 82 N -1.26 0.00 -2.72 1.20 0.28 -1.26 -4.69 120.64 112.20 1iyy n GLU 82 Ca 0.00 -0.30 -0.09 0.00 -0.16 0.00 0.00 57.16 56.61 1iyy n GLU 82 Cb 0.00 0.17 0.08 0.00 1.43 0.00 0.00 31.44 33.11 1iyy n GLU 82 CO 0.00 0.00 0.00 -1.71 -0.16 0.00 0.00 177.13 175.26 1iyy n ASN 83 N 0.00 -0.59 -2.07 -1.84 4.05 -1.26 -4.92 115.26 108.63 1iyy n ASN 83 Ca -0.09 -2.68 -0.05 0.00 0.45 0.00 0.00 54.58 52.21 1iyy n ASN 83 Cb 0.52 0.45 -0.01 0.00 1.23 0.00 0.00 39.78 41.97 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 -0.28 -1.94 -3.46 1.20 0.23 -1.26 -4.88 115.26 104.87 1iyy n ASN 84 Ca 0.04 0.30 0.00 0.00 -0.53 0.00 0.00 54.58 54.38 1iyy n ASN 84 Cb 0.82 -1.84 0.00 0.00 -2.08 0.00 0.00 39.78 36.68 1iyy n ASN 84 CO 0.00 0.00 0.00 0.00 -0.93 0.00 0.00 177.26 176.33 1iyy n GLN 85 N -2.23 0.19 -3.48 -3.83 6.02 -1.26 -4.83 117.38 107.96 1iyy n GLN 85 Ca -0.06 0.00 -0.21 0.00 -0.01 0.00 0.00 57.00 56.73 1iyy n GLN 85 Cb 0.43 0.00 -0.12 0.00 1.02 0.00 0.00 30.24 31.57 1iyy n GLN 85 CO 0.00 0.00 0.00 -1.17 -1.01 0.00 0.00 177.06 174.88 1iyy s LEU 86 N 0.00 0.01 0.03 1.08 1.98 -1.26 -4.70 118.68 115.82 1iyy s LEU 86 Ca 0.00 -0.66 -0.07 0.00 -2.89 0.00 0.00 54.13 50.51 1iyy s LEU 86 Cb 0.00 0.24 -0.30 0.00 0.66 0.00 0.00 46.19 46.78 1iyy s LEU 86 CO 0.00 -0.37 0.99 0.00 -1.89 0.00 0.00 176.35 175.07 1iyy h ALA 87 N 8.32 0.08 0.00 5.97 0.00 -1.63 -3.44 119.26 128.56 1iyy h ALA 87 Ca -0.16 -0.96 0.00 0.00 0.00 0.00 0.00 54.91 53.78 1iyy h ALA 87 Cb 1.09 0.17 0.00 0.00 0.00 0.00 0.00 17.79 19.05 1iyy h ALA 87 CO 0.33 0.95 0.00 0.41 0.00 0.00 0.00 179.25 180.95 1iyy n GLY 88 N 1.64 4.32 3.51 0.00 0.00 -1.26 -4.74 105.19 108.67 1iyy n GLY 88 Ca -0.14 -0.51 -0.42 0.00 0.00 0.00 0.00 46.02 44.95 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 -0.83 3.95 0.48 1.61 1.01 -1.26 -2.25 120.40 123.10 1iyy s VAL 89 Ca 0.00 0.12 -0.06 0.00 0.00 0.00 0.00 61.98 62.04 1iyy s VAL 89 Cb 0.00 -4.83 -0.04 0.00 0.00 0.00 0.00 36.38 31.51 1iyy s VAL 89 CO 0.00 -1.71 0.79 0.27 0.00 0.00 0.00 175.10 174.45 1iyy s ILE 90 N 5.11 4.90 0.25 2.22 -4.36 -1.03 -2.59 121.20 125.70 1iyy s ILE 90 Ca 0.30 0.23 0.11 0.00 -0.26 0.00 0.00 60.65 61.03 1iyy s ILE 90 Cb -0.11 -3.86 -0.05 0.00 1.25 0.00 0.00 42.46 39.69 1iyy s ILE 90 CO 0.13 -0.85 -0.18 0.28 0.24 0.00 0.00 174.94 174.56 1iyy s THR 91 N -2.75 2.23 -0.75 8.37 -1.32 -1.04 -1.91 115.64 118.48 1iyy s THR 91 Ca 0.48 -2.33 0.03 0.00 -1.21 0.00 0.00 61.69 58.66 1iyy s THR 91 Cb -0.10 -2.21 0.25 0.00 -1.51 0.00 0.00 72.50 68.93 1iyy s THR 91 CO 0.45 -0.45 0.86 1.41 -2.21 0.00 0.00 174.62 174.68 1iyy n HIS 92 N -0.51 3.42 -3.65 9.09 8.25 -0.28 -3.16 115.22 128.37 1iyy n HIS 92 Ca -0.06 -3.88 -0.00 0.00 -0.26 0.00 0.00 57.72 53.51 1iyy n HIS 92 Cb 0.60 -0.75 -0.06 0.00 1.12 0.00 0.00 29.99 30.90 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 -2.35 0.00 0.00 1.59 2.01 -1.26 -3.06 115.64 112.57 1iyy s THR 93 Ca 0.36 0.00 0.00 0.00 0.31 0.00 0.00 61.69 62.36 1iyy s THR 93 Cb 0.09 -1.00 0.00 0.00 0.01 0.00 0.00 72.50 71.60 1iyy s THR 93 CO -0.01 0.00 0.00 0.61 -0.69 0.00 0.00 174.62 174.53 1iyy n GLY 94 N 2.75 0.71 3.36 4.40 0.00 -1.26 -4.96 105.19 110.18 1iyy n GLY 94 Ca -0.15 0.00 -0.29 0.00 0.00 0.00 0.00 46.02 45.58 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 -2.33 2.26 -0.40 4.61 0.00 -1.26 -5.01 121.76 119.63 1iyy s ALA 95 Ca 0.00 -1.35 -0.43 0.00 0.00 0.00 0.00 51.96 50.18 1iyy s ALA 95 Cb 0.00 -0.41 -0.17 0.00 0.00 0.00 0.00 23.12 22.53 1iyy s ALA 95 CO 0.00 0.52 1.77 0.43 0.00 0.00 0.00 175.76 178.48 1iyy n SER 96 N 1.34 1.70 -2.92 0.00 7.64 -1.26 0.13 113.62 120.26 1iyy n SER 96 Ca -0.18 1.03 -0.17 0.00 1.01 0.00 0.00 58.87 60.56 1iyy n SER 96 Cb 0.53 -1.02 0.07 0.00 -1.01 0.00 0.00 64.21 62.78 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 4.69 -0.21 3.49 0.23 0.00 -1.26 -2.76 105.19 109.37 1iyy n GLY 97 Ca 0.33 0.03 -0.27 0.00 0.00 0.00 0.00 46.02 46.10 1iyy n GLY 97 CO 0.00 0.00 0.00 0.70 0.00 0.00 0.00 173.32 174.02 1iyy n ASN 98 N -2.27 -1.05 -4.37 1.61 3.02 0.34 -4.81 115.26 107.73 1iyy n ASN 98 Ca -0.08 -0.81 -0.31 0.00 -0.03 0.00 0.00 54.58 53.35 1iyy n ASN 98 Cb 0.58 -1.03 0.19 0.00 -0.61 0.00 0.00 39.78 38.90 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 -1.34 -2.02 -4.80 6.41 2.85 -1.11 -4.02 115.26 111.23 1iyy n ASN 99 Ca 0.06 -0.04 -0.34 0.00 -0.11 0.00 0.00 54.58 54.15 1iyy n ASN 99 Cb 0.30 -1.10 -0.03 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 -2.33 2.99 -0.30 1.20 0.08 -1.25 -4.26 117.98 114.13 1iyy s PHE 100 Ca 0.60 1.57 -0.12 0.00 0.12 0.00 0.00 56.93 59.10 1iyy s PHE 100 Cb -0.18 -3.07 0.12 0.00 -0.57 0.00 0.00 43.02 39.33 1iyy s PHE 100 CO 0.66 -0.86 0.69 0.14 -0.10 0.00 0.00 175.22 175.75 1iyy s VAL 101 N -2.01 -0.71 0.05 -0.44 -7.23 -1.19 -4.82 120.40 104.05 1iyy s VAL 101 Ca 0.67 0.00 -0.38 0.00 -1.81 0.00 0.00 61.98 60.46 1iyy s VAL 101 Cb -0.16 -1.00 -0.19 0.00 0.56 0.00 0.00 36.38 35.59 1iyy s VAL 101 CO 0.21 0.00 1.05 -1.84 -0.31 0.00 0.00 175.10 174.22 1iyy n GLU 102 N 5.11 0.25 -3.27 4.82 0.28 -1.26 -2.51 120.64 124.06 1iyy n GLU 102 Ca -0.14 0.09 -0.39 0.00 -0.16 0.00 0.00 57.16 56.56 1iyy n GLU 102 Cb 0.52 -1.55 -0.08 0.00 1.43 0.00 0.00 31.44 31.76 1iyy n GLU 102 CO 0.00 0.00 0.00 0.00 -0.16 0.00 0.00 177.13 176.97