#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 3.85 -4.49 0.00 2.03 -1.19 -4.88 116.55 111.87 1iyy n ASP 3 Ca 0.00 0.00 -0.43 0.00 0.52 0.00 0.00 54.79 54.88 1iyy n ASP 3 Cb 0.00 1.23 -0.08 0.00 -0.72 0.00 0.00 41.12 41.55 1iyy n ASP 3 CO 0.00 0.00 0.00 -0.31 -1.92 0.00 0.00 177.20 174.97 1iyy s TYR 4 N -2.35 3.14 -0.03 -0.67 2.02 -0.81 -5.01 117.35 113.63 1iyy s TYR 4 Ca -0.02 -0.33 -0.06 0.00 -0.37 0.00 0.00 57.07 56.30 1iyy s TYR 4 Cb 0.03 -3.02 0.01 0.00 -0.40 0.00 0.00 41.96 38.58 1iyy s TYR 4 CO 0.21 -0.76 0.14 0.95 -1.57 0.00 0.00 175.55 174.52 1iyy s THR 5 N 2.29 0.03 0.00 -0.71 -4.23 -1.26 -2.14 115.64 109.62 1iyy s THR 5 Ca 0.14 -0.27 0.00 0.00 -1.18 0.00 0.00 61.69 60.38 1iyy s THR 5 Cb -0.17 -0.30 0.00 0.00 1.34 0.00 0.00 72.50 73.38 1iyy s THR 5 CO 0.15 -0.15 0.64 0.00 -0.54 0.00 0.00 174.62 174.72 1iyy n GLY 7 N -0.19 -0.18 2.27 0.00 0.00 -1.26 -4.86 105.19 100.96 1iyy n GLY 7 Ca 0.00 0.22 -0.14 0.00 0.00 0.00 0.00 46.02 46.09 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 -0.04 -4.22 -3.25 1.61 7.64 -1.26 -4.92 113.62 109.17 1iyy n SER 8 Ca -0.08 0.36 0.00 0.00 1.01 0.00 0.00 58.87 60.16 1iyy n SER 8 Cb 0.74 -3.72 0.00 0.00 -1.01 0.00 0.00 64.21 60.21 1iyy n SER 8 CO 0.00 0.00 0.00 -3.20 -3.01 0.00 0.00 175.04 168.83 1iyy n ASN 9 N -0.74 0.00 -2.81 6.43 2.85 -1.26 -5.05 115.26 114.69 1iyy n ASN 9 Ca -0.14 0.00 -0.10 0.00 -0.11 0.00 0.00 54.58 54.22 1iyy n ASN 9 Cb 0.51 0.00 0.07 0.00 1.24 0.00 0.00 39.78 41.60 1iyy n ASN 9 CO 0.00 0.00 0.00 0.00 -2.11 0.00 0.00 177.26 175.15 1iyy s TYR 11 N -0.38 3.12 0.12 0.00 1.51 -0.91 -4.72 117.35 116.09 1iyy s TYR 11 Ca 0.26 0.81 -0.28 0.00 -1.01 0.00 0.00 57.07 56.85 1iyy s TYR 11 Cb 0.32 -3.52 -0.07 0.00 -0.11 0.00 0.00 41.96 38.59 1iyy s TYR 11 CO -0.06 -0.74 0.89 0.45 -1.11 0.00 0.00 175.55 174.97 1iyy s SER 12 N 1.78 7.44 0.51 2.29 0.15 -1.26 -1.93 113.70 122.68 1iyy s SER 12 Ca 0.37 1.71 0.31 0.00 0.70 0.00 0.00 55.95 59.05 1iyy s SER 12 Cb -0.13 -2.55 1.44 0.00 -1.71 0.00 0.00 66.02 63.07 1iyy s SER 12 CO 0.16 0.03 1.82 0.77 1.20 0.00 0.00 173.24 177.22 1iyy h SER 13 N 5.21 0.10 -0.30 5.45 4.64 -1.92 0.59 113.55 127.31 1iyy h SER 13 Ca -0.44 0.02 -0.16 0.00 -0.47 0.00 0.00 61.79 60.74 1iyy h SER 13 Cb 1.21 0.00 -0.00 0.00 -0.31 0.00 0.00 62.40 63.30 1iyy h SER 13 CO 0.70 0.02 -0.43 -1.28 -0.87 0.00 0.00 176.83 174.97 1iyy h SER 14 N 0.09 0.90 0.30 4.97 0.87 -1.99 -2.19 113.55 116.50 1iyy h SER 14 Ca 0.54 -0.51 -0.07 0.00 -1.23 0.00 0.00 61.79 60.52 1iyy h SER 14 Cb 1.96 -0.26 -0.01 0.00 -0.44 0.00 0.00 62.40 63.65 1iyy h SER 14 CO -0.07 1.23 -0.31 -0.78 -0.53 0.00 0.00 176.83 176.37 1iyy h ASP 15 N 0.60 0.03 0.16 6.23 1.82 -0.28 -1.58 116.42 123.39 1iyy h ASP 15 Ca 0.03 -0.01 -0.10 0.00 -0.39 0.00 0.00 57.03 56.56 1iyy h ASP 15 Cb 1.03 -0.01 -0.01 0.00 0.68 0.00 0.00 39.33 41.02 1iyy h ASP 15 CO 0.10 0.34 -0.36 0.58 -1.61 0.00 0.00 179.24 178.29 1iyy h VAL 16 N 0.02 1.29 -0.48 2.25 2.07 -0.71 -2.92 116.25 117.79 1iyy h VAL 16 Ca 0.00 -1.42 0.06 0.00 0.82 0.00 0.00 66.70 66.16 1iyy h VAL 16 Cb 0.57 1.59 -0.05 0.00 -1.52 0.00 0.00 31.29 31.87 1iyy h VAL 16 CO 0.04 0.43 0.18 -1.28 0.02 0.00 0.00 177.57 176.96 1iyy h SER 17 N 0.25 0.20 0.53 0.57 0.87 -0.66 1.52 113.55 116.83 1iyy h SER 17 Ca 0.03 0.05 -0.03 0.00 -1.23 0.00 0.00 61.79 60.61 1iyy h SER 17 Cb 0.76 0.03 0.01 0.00 -0.44 0.00 0.00 62.40 62.76 1iyy h SER 17 CO 0.06 0.14 -0.25 0.71 -0.53 0.00 0.00 176.83 176.96 1iyy h THR 18 N 0.36 0.46 0.00 2.23 1.35 -1.51 0.32 112.91 116.12 1iyy h THR 18 Ca 0.22 -0.13 0.00 0.00 -0.55 0.00 0.00 66.41 65.95 1iyy h THR 18 Cb 0.22 0.52 0.00 0.00 -1.73 0.00 0.00 68.15 67.16 1iyy h THR 18 CO -0.22 0.02 0.00 0.00 -0.25 0.00 0.00 175.52 175.07 1iyy n ALA 19 N -2.45 2.07 0.38 6.62 0.00 -1.02 -1.75 120.51 124.36 1iyy n ALA 19 Ca -0.12 -0.10 0.10 0.00 0.00 0.00 0.00 53.44 53.32 1iyy n ALA 19 Cb 0.31 -1.30 -0.14 0.00 0.00 0.00 0.00 19.45 18.31 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 -1.18 0.51 0.04 0.00 -0.06 0.52 -4.10 117.38 113.11 1iyy n GLN 20 Ca 0.11 -0.11 0.11 0.00 -2.00 0.00 0.00 57.00 55.11 1iyy n GLN 20 Cb 0.11 -1.48 0.04 0.00 -4.06 0.00 0.00 30.24 24.86 1iyy n GLN 20 CO 0.00 0.00 0.00 0.00 -0.20 0.00 0.00 177.06 176.86 1iyy n ALA 21 N -1.92 3.26 -0.03 1.69 0.00 0.10 -3.86 120.51 119.75 1iyy n ALA 21 Ca -0.01 -0.37 -0.15 0.00 0.00 0.00 0.00 53.44 52.91 1iyy n ALA 21 Cb 0.45 -1.00 -0.12 0.00 0.00 0.00 0.00 19.45 18.78 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 2.49 0.03 0.00 0.00 0.00 -1.64 -0.70 119.26 119.43 1iyy h ALA 22 Ca 0.00 -0.47 -0.00 0.00 0.00 0.00 0.00 54.91 54.43 1iyy h ALA 22 Cb 0.76 0.01 -0.00 0.00 0.00 0.00 0.00 17.79 18.56 1iyy h ALA 22 CO 0.00 0.08 -0.02 0.78 0.00 0.00 0.00 179.25 180.09 1iyy h GLY 23 N -0.52 0.00 1.30 0.00 0.00 -1.72 -1.22 103.07 100.90 1iyy h GLY 23 Ca -0.03 0.00 -0.30 0.00 0.00 0.00 0.00 47.33 46.99 1iyy h GLY 23 CO 0.05 0.00 -1.48 -1.82 0.00 0.00 0.00 176.54 173.29 1iyy h TYR 24 N 0.00 0.51 -0.01 5.60 3.20 -1.64 -2.69 116.97 121.93 1iyy h TYR 24 Ca -0.00 -0.37 -0.00 0.00 3.14 0.00 0.00 58.73 61.50 1iyy h TYR 24 Cb 0.06 -0.02 -0.00 0.00 1.54 0.00 0.00 36.73 38.31 1iyy h TYR 24 CO 0.00 1.39 0.00 0.37 -1.64 0.00 0.00 178.16 178.28 1iyy h GLN 25 N 0.08 0.01 -0.86 1.82 4.15 0.02 -1.37 115.11 118.97 1iyy h GLN 25 Ca -0.23 -0.00 -0.02 0.00 0.77 0.00 0.00 58.65 59.17 1iyy h GLN 25 Cb 2.02 -0.00 -0.04 0.00 0.21 0.00 0.00 27.48 29.67 1iyy h GLN 25 CO 0.18 0.17 0.47 -0.07 -1.93 0.00 0.00 178.83 177.64 1iyy h LEU 26 N -0.14 1.07 -2.54 -2.39 4.07 -1.46 -0.09 115.31 113.82 1iyy h LEU 26 Ca 0.00 -0.10 -0.00 0.00 0.08 0.00 0.00 57.88 57.86 1iyy h LEU 26 Cb 0.16 -0.27 -0.00 0.00 1.08 0.00 0.00 40.66 41.63 1iyy h LEU 26 CO -0.00 0.86 -0.01 -0.74 -1.08 0.00 0.00 178.44 177.47 1iyy h HIS 27 N 1.20 0.00 0.01 1.13 -0.00 -1.12 -1.01 115.15 115.36 1iyy h HIS 27 Ca 0.30 0.00 -0.31 0.00 -0.00 0.00 0.00 60.37 60.36 1iyy h HIS 27 Cb 0.03 0.00 -0.05 0.00 -0.00 0.00 0.00 27.41 27.39 1iyy h HIS 27 CO 0.01 0.01 -1.84 -1.91 -0.00 0.00 0.00 177.93 174.20 1iyy n GLU 28 N -3.20 0.65 -0.24 5.26 4.07 -0.18 -3.92 120.64 123.08 1iyy n GLU 28 Ca -0.02 0.25 0.08 0.00 -0.06 0.00 0.00 57.16 57.40 1iyy n GLU 28 Cb 0.13 -1.74 0.21 0.00 -0.06 0.00 0.00 31.44 29.98 1iyy n GLU 28 CO 0.00 0.00 0.00 -0.25 -0.06 0.00 0.00 177.13 176.82 1iyy n ASP 29 N -3.03 2.55 -1.73 4.31 9.92 -0.45 -4.88 116.55 123.24 1iyy n ASP 29 Ca -0.21 -2.00 -0.07 0.00 -0.53 0.00 0.00 54.79 51.98 1iyy n ASP 29 Cb 1.07 -0.32 -0.02 0.00 -0.64 0.00 0.00 41.12 41.21 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 1.26 0.19 0.00 0.44 0.00 -0.45 -4.87 105.19 101.76 1iyy n GLY 30 Ca 0.16 0.00 0.00 0.00 0.00 0.00 0.00 46.02 46.18 1iyy n GLY 30 CO 0.00 0.00 0.00 -2.21 0.00 0.00 0.00 173.32 171.11 1iyy n GLU 31 N -1.97 2.77 -3.66 1.61 4.07 -1.11 -5.05 120.64 117.29 1iyy n GLU 31 Ca -0.08 0.00 0.00 0.00 -0.06 0.00 0.00 57.16 57.03 1iyy n GLU 31 Cb 0.37 0.00 -0.01 0.00 -0.06 0.00 0.00 31.44 31.75 1iyy n GLU 31 CO 0.00 0.00 0.00 0.95 -0.06 0.00 0.00 177.13 178.02 1iyy s THR 32 N 1.69 0.00 0.00 6.31 -4.23 -1.26 -4.93 115.64 113.21 1iyy s THR 32 Ca 0.00 -0.32 0.00 0.00 -1.18 0.00 0.00 61.69 60.19 1iyy s THR 32 Cb 0.00 -2.03 0.00 0.00 1.34 0.00 0.00 72.50 71.81 1iyy s THR 32 CO 0.00 0.00 0.00 1.33 -0.54 0.00 0.00 174.62 175.41 1iyy n VAL 33 N -0.50 0.00 -0.23 2.29 0.24 -1.26 -4.83 118.33 114.04 1iyy n VAL 33 Ca -0.08 0.00 0.01 0.00 -2.04 0.00 0.00 64.34 62.23 1iyy n VAL 33 Cb 0.62 0.00 0.09 0.00 -1.47 0.00 0.00 33.84 33.08 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 0.57 0.00 7.63 0.00 -1.76 -3.44 103.07 106.07 1iyy h GLY 34 Ca 0.00 0.18 0.00 0.00 0.00 0.00 0.00 47.33 47.51 1iyy h GLY 34 CO 0.00 -0.26 0.00 -1.26 0.00 0.00 0.00 176.54 175.02 1iyy n SER 35 N -5.41 0.00 0.00 0.19 2.88 -1.26 -4.93 113.62 105.08 1iyy n SER 35 Ca 0.09 0.00 0.07 0.00 -1.33 0.00 0.00 58.87 57.70 1iyy n SER 35 Cb 0.37 0.00 0.31 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 0.00 -0.69 -3.46 3.02 -1.26 -4.98 115.26 107.88 1iyy n ASN 36 Ca 0.00 0.38 0.03 0.00 -0.03 0.00 0.00 54.58 54.97 1iyy n ASN 36 Cb 0.00 -0.44 -0.01 0.00 -0.61 0.00 0.00 39.78 38.72 1iyy n ASN 36 CO 0.00 0.00 0.00 -1.20 -2.62 0.00 0.00 177.26 173.44 1iyy n SER 37 N -1.44 -4.15 0.00 6.41 7.64 -1.26 -4.97 113.62 115.85 1iyy n SER 37 Ca 0.04 0.26 0.00 0.00 1.01 0.00 0.00 58.87 60.18 1iyy n SER 37 Cb 0.15 -0.74 0.00 0.00 -1.01 0.00 0.00 64.21 62.61 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 -1.72 0.00 -2.29 1.43 4.19 -1.26 -4.69 117.16 112.82 1iyy n TYR 38 Ca 0.00 0.00 -0.40 0.00 3.31 0.00 0.00 57.90 60.81 1iyy n TYR 38 Cb 0.11 0.00 -0.03 0.00 0.49 0.00 0.00 39.34 39.91 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 0.00 2.92 0.14 2.98 0.04 -1.26 -4.46 135.00 135.36 1iyy s PRO 39 Ca 0.00 0.23 0.02 0.00 0.04 0.00 0.00 61.00 61.29 1iyy s PRO 39 Cb 0.00 -4.28 -0.01 0.00 0.04 0.00 0.00 34.50 30.25 1iyy s PRO 39 CO 0.00 -2.42 0.14 0.72 0.04 0.00 0.00 177.00 175.48 1iyy n HIS 40 N 11.05 -0.49 -3.39 0.56 -0.00 -1.18 -4.40 115.22 117.38 1iyy n HIS 40 Ca 0.12 -1.11 -0.38 0.00 -0.00 0.00 0.00 57.72 56.35 1iyy n HIS 40 Cb 0.50 0.15 -0.08 0.00 -0.00 0.00 0.00 29.99 30.57 1iyy n HIS 40 CO 0.00 0.00 0.00 0.21 -0.00 0.00 0.00 176.34 176.55 1iyy s LYS 41 N -2.50 4.14 -0.03 -0.41 2.36 -1.26 -1.46 119.74 120.58 1iyy s LYS 41 Ca 0.15 0.17 -0.01 0.00 -2.55 0.00 0.00 55.97 53.73 1iyy s LYS 41 Cb 0.00 -3.56 -0.04 0.00 -1.05 0.00 0.00 37.83 33.19 1iyy s LYS 41 CO 0.11 -0.09 0.04 -0.47 1.55 0.00 0.00 175.35 176.49 1iyy s TYR 42 N 1.47 3.21 0.00 4.03 5.04 0.29 -4.78 117.35 126.62 1iyy s TYR 42 Ca 0.18 0.18 0.00 0.00 -2.44 0.00 0.00 57.07 54.99 1iyy s TYR 42 Cb -0.15 -1.74 0.00 0.00 0.35 0.00 0.00 41.96 40.42 1iyy s TYR 42 CO 0.08 0.52 0.00 0.09 -1.34 0.00 0.00 175.55 174.90 1iyy n ASN 43 N 1.52 0.00 0.00 4.32 3.02 -1.26 -2.35 115.26 120.51 1iyy n ASN 43 Ca -0.15 0.00 0.00 0.00 -0.03 0.00 0.00 54.58 54.40 1iyy n ASN 43 Cb 0.53 0.00 0.00 0.00 -0.61 0.00 0.00 39.78 39.70 1iyy n ASN 43 CO 0.00 0.00 0.00 -0.46 -2.62 0.00 0.00 177.26 174.18 1iyy n ASN 44 N 0.00 0.00 0.00 6.41 0.23 -1.26 -4.47 115.26 116.17 1iyy n ASN 44 Ca 0.00 0.00 0.00 0.00 -0.53 0.00 0.00 54.58 54.05 1iyy n ASN 44 Cb 0.00 0.00 0.00 0.00 -2.08 0.00 0.00 39.78 37.70 1iyy n ASN 44 CO 0.00 0.00 0.00 0.00 -0.93 0.00 0.00 177.26 176.33 1iyy n TYR 45 N 0.00 0.00 -0.17 -2.53 4.11 -1.26 -4.82 117.16 112.49 1iyy n TYR 45 Ca 0.00 0.00 -0.05 0.00 -0.00 0.00 0.00 57.90 57.85 1iyy n TYR 45 Cb 0.00 0.00 -0.04 0.00 -0.00 0.00 0.00 39.34 39.30 1iyy n TYR 45 CO 0.00 0.00 0.00 1.49 -0.00 0.00 0.00 176.86 178.35 1iyy h GLU 46 N 0.00 -0.02 0.00 -3.48 4.22 -1.98 -3.44 114.58 109.88 1iyy h GLU 46 Ca 0.00 0.00 0.00 0.00 0.08 0.00 0.00 59.36 59.44 1iyy h GLU 46 Cb 0.63 0.00 0.00 0.00 0.50 0.00 0.00 28.75 29.88 1iyy h GLU 46 CO 0.00 -0.01 0.00 0.41 -2.18 0.00 0.00 179.01 177.23 1iyy n GLY 47 N -1.11 -1.03 3.94 1.92 0.00 -1.26 -5.16 105.19 102.48 1iyy n GLY 47 Ca 0.01 0.18 -0.27 0.00 0.00 0.00 0.00 46.02 45.94 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 3.49 -0.35 1.61 0.08 -1.26 -5.00 117.98 116.54 1iyy s PHE 48 Ca 0.00 0.21 0.09 0.00 0.12 0.00 0.00 56.93 57.35 1iyy s PHE 48 Cb 0.00 -1.75 0.45 0.00 -0.57 0.00 0.00 43.02 41.15 1iyy s PHE 48 CO 0.00 0.46 1.13 -3.47 -0.10 0.00 0.00 175.22 173.23 1iyy n ASP 49 N -0.60 4.22 -3.23 1.36 2.03 -1.26 -5.07 116.55 114.01 1iyy n ASP 49 Ca -0.06 -3.49 0.00 0.00 0.52 0.00 0.00 54.79 51.76 1iyy n ASP 49 Cb 0.54 -0.42 0.00 0.00 -0.72 0.00 0.00 41.12 40.52 1iyy n ASP 49 CO 0.00 0.00 0.00 0.49 -1.92 0.00 0.00 177.20 175.77 1iyy n PHE 50 N -0.54 -1.78 -2.21 -0.67 3.72 -1.26 -5.00 117.46 109.71 1iyy n PHE 50 Ca 0.35 0.00 -0.01 0.00 -0.05 0.00 0.00 57.45 57.75 1iyy n PHE 50 Cb 0.81 0.00 -0.02 0.00 -0.94 0.00 0.00 39.48 39.33 1iyy n PHE 50 CO 0.00 0.00 0.00 0.45 -0.05 0.00 0.00 176.76 177.16 1iyy n SER 51 N -2.12 0.07 0.00 4.37 2.88 -1.26 -5.00 113.62 112.56 1iyy n SER 51 Ca 0.00 -1.90 0.00 0.00 -1.33 0.00 0.00 58.87 55.64 1iyy n SER 51 Cb 0.00 -0.05 0.00 0.00 -0.75 0.00 0.00 64.21 63.41 1iyy n SER 51 CO 0.00 0.00 0.00 0.52 -1.23 0.00 0.00 175.04 174.33 1iyy n VAL 52 N 0.21 0.00 -3.85 2.46 0.31 -1.26 -5.13 118.33 111.08 1iyy n VAL 52 Ca -0.07 0.00 -0.09 0.00 -0.01 0.00 0.00 64.34 64.16 1iyy n VAL 52 Cb 0.87 -0.97 0.01 0.00 -0.91 0.00 0.00 33.84 32.84 1iyy n VAL 52 CO 0.00 0.00 0.00 -0.94 -1.32 0.00 0.00 176.83 174.57 1iyy s SER 53 N -0.90 0.10 -0.12 4.52 1.04 -1.26 -5.07 113.70 112.01 1iyy s SER 53 Ca 0.00 -1.15 -0.22 0.00 0.48 0.00 0.00 55.95 55.06 1iyy s SER 53 Cb 0.00 0.82 -0.26 0.00 0.10 0.00 0.00 66.02 66.67 1iyy s SER 53 CO 0.00 -1.61 0.65 0.28 0.98 0.00 0.00 173.24 173.54 1iyy h SER 54 N 2.02 0.22 -0.69 7.02 0.02 -1.98 -3.41 113.55 116.75 1iyy h SER 54 Ca -0.31 -0.86 -0.42 0.00 -0.84 0.00 0.00 61.79 59.36 1iyy h SER 54 Cb 1.25 -0.07 -0.06 0.00 0.14 0.00 0.00 62.40 63.66 1iyy h SER 54 CO 0.39 1.35 1.26 -2.16 -1.14 0.00 0.00 176.83 176.53 1iyy s PRO 55 N -2.37 2.94 0.46 3.45 0.04 -1.26 -4.77 135.00 133.49 1iyy s PRO 55 Ca -0.20 -1.10 -0.04 0.00 0.04 0.00 0.00 61.00 59.70 1iyy s PRO 55 Cb 0.01 -5.27 0.10 0.00 0.04 0.00 0.00 34.50 29.38 1iyy s PRO 55 CO 0.73 -3.27 0.62 0.66 0.04 0.00 0.00 177.00 175.78 1iyy n TYR 56 N 12.44 -3.57 -3.68 0.56 4.01 -0.99 -4.53 117.16 121.39 1iyy n TYR 56 Ca 0.43 -0.79 -0.10 0.00 -0.16 0.00 0.00 57.90 57.29 1iyy n TYR 56 Cb 0.47 -0.47 -0.10 0.00 -0.31 0.00 0.00 39.34 38.93 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 -2.05 -0.69 0.07 -0.72 1.51 -0.18 -0.55 117.35 114.75 1iyy s TYR 57 Ca 0.38 1.40 -0.21 0.00 -1.01 0.00 0.00 57.07 57.63 1iyy s TYR 57 Cb -0.02 0.29 -0.06 0.00 -0.11 0.00 0.00 41.96 42.06 1iyy s TYR 57 CO 0.26 -0.40 0.62 -1.83 -1.11 0.00 0.00 175.55 173.09 1iyy s GLU 58 N 1.88 4.31 -0.27 -0.62 -1.05 -0.54 -2.80 118.70 119.61 1iyy s GLU 58 Ca -0.06 0.82 -0.24 0.00 -0.15 0.00 0.00 54.97 55.34 1iyy s GLU 58 Cb -0.10 -3.28 0.08 0.00 -0.44 0.00 0.00 34.13 30.39 1iyy s GLU 58 CO -0.13 0.54 0.74 -0.46 0.95 0.00 0.00 175.26 176.90 1iyy s TRP 59 N -0.82 -0.80 0.65 4.83 -0.11 -1.21 -3.11 118.94 118.36 1iyy s TRP 59 Ca 0.31 1.90 -0.15 0.00 1.22 0.00 0.00 56.10 59.38 1iyy s TRP 59 Cb -0.20 0.33 -0.01 0.00 -1.50 0.00 0.00 33.47 32.09 1iyy s TRP 59 CO 0.20 -0.39 1.12 -1.25 -4.62 0.00 0.00 176.95 172.00 1iyy s PRO 60 N 0.55 2.84 -0.07 5.86 0.04 -1.26 -2.67 135.00 140.29 1iyy s PRO 60 Ca -0.01 1.42 0.02 0.00 0.04 0.00 0.00 61.00 62.47 1iyy s PRO 60 Cb -0.05 -1.95 0.01 0.00 0.04 0.00 0.00 34.50 32.55 1iyy s PRO 60 CO -0.02 -1.22 -0.11 -1.50 0.04 0.00 0.00 177.00 174.18 1iyy s ILE 61 N -2.27 1.09 0.35 0.56 1.10 -1.26 -4.75 121.20 116.02 1iyy s ILE 61 Ca 0.68 -0.44 0.07 0.00 -0.51 0.00 0.00 60.65 60.44 1iyy s ILE 61 Cb -0.21 -1.01 -0.07 0.00 0.15 0.00 0.00 42.46 41.32 1iyy s ILE 61 CO 0.40 0.35 -0.02 -0.76 -2.11 0.00 0.00 174.94 172.80 1iyy s LEU 62 N 0.77 2.60 -0.52 8.50 1.43 -1.26 -4.86 118.68 125.34 1iyy s LEU 62 Ca -0.13 -1.29 0.07 0.00 -1.03 0.00 0.00 54.13 51.75 1iyy s LEU 62 Cb -0.15 -0.74 0.29 0.00 0.03 0.00 0.00 46.19 45.61 1iyy s LEU 62 CO 0.02 -0.41 0.74 -1.54 0.23 0.00 0.00 176.35 175.40 1iyy n SER 63 N -0.78 2.63 -0.71 2.29 3.41 -1.26 -4.76 113.62 114.44 1iyy n SER 63 Ca -0.04 -3.26 -0.03 0.00 -0.26 0.00 0.00 58.87 55.27 1iyy n SER 63 Cb 0.65 -0.63 -0.03 0.00 -0.26 0.00 0.00 64.21 63.94 1iyy n SER 63 CO 0.00 0.00 0.00 -0.24 -0.16 0.00 0.00 175.04 174.64 1iyy n SER 64 N 0.62 -0.47 -3.92 4.04 2.88 -1.26 -4.99 113.62 110.51 1iyy n SER 64 Ca 0.27 -1.36 -0.28 0.00 -1.33 0.00 0.00 58.87 56.17 1iyy n SER 64 Cb 0.47 0.14 0.01 0.00 -0.75 0.00 0.00 64.21 64.08 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 0.00 -0.36 0.00 0.46 0.00 -1.26 -4.83 105.19 99.19 1iyy n GLY 65 Ca -0.13 0.15 0.00 0.00 0.00 0.00 0.00 46.02 46.04 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 -2.90 4.53 -1.30 1.61 2.03 -1.26 -5.13 116.55 114.12 1iyy n ASP 66 Ca -0.13 0.00 0.17 0.00 0.52 0.00 0.00 54.79 55.35 1iyy n ASP 66 Cb 0.60 0.56 -0.05 0.00 -0.72 0.00 0.00 41.12 41.50 1iyy n ASP 66 CO 0.00 0.00 0.00 0.52 -1.92 0.00 0.00 177.20 175.80 1iyy n VAL 67 N -1.74 0.00 -3.25 5.18 0.31 -1.26 -4.56 118.33 113.00 1iyy n VAL 67 Ca 0.00 0.23 -0.44 0.00 -0.01 0.00 0.00 64.34 64.12 1iyy n VAL 67 Cb 0.35 -0.67 -0.07 0.00 -0.91 0.00 0.00 33.84 32.54 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 -2.64 3.13 0.00 3.52 6.14 -1.26 -4.76 117.35 121.47 1iyy s TYR 68 Ca 0.00 -0.64 0.01 0.00 0.64 0.00 0.00 57.07 57.08 1iyy s TYR 68 Cb 0.00 -3.33 0.02 0.00 0.42 0.00 0.00 41.96 39.07 1iyy s TYR 68 CO 0.00 -0.91 0.75 0.43 0.64 0.00 0.00 175.55 176.46 1iyy n SER 69 N 5.78 -0.02 0.00 4.32 7.64 -1.26 -4.35 113.62 125.72 1iyy n SER 69 Ca -0.08 -1.48 0.00 0.00 1.01 0.00 0.00 58.87 58.31 1iyy n SER 69 Cb 0.45 -0.06 0.00 0.00 -1.01 0.00 0.00 64.21 63.59 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 0.03 0.60 0.00 0.23 0.00 -1.26 -3.57 105.19 101.21 1iyy n GLY 70 Ca -0.02 0.00 0.00 0.00 0.00 0.00 0.00 46.02 46.00 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 4.83 -1.29 2.21 -0.02 0.00 -1.26 -4.66 105.19 104.98 1iyy n GLY 71 Ca 0.00 0.55 -0.20 0.00 0.00 0.00 0.00 46.02 46.37 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 0.54 -4.86 1.61 3.41 -1.26 -5.12 113.62 107.94 1iyy n SER 72 Ca 0.00 -2.93 -0.30 0.00 -0.26 0.00 0.00 58.87 55.37 1iyy n SER 72 Cb 0.00 -0.55 0.05 0.00 -0.26 0.00 0.00 64.21 63.45 1iyy n SER 72 CO 0.00 0.00 0.00 -2.16 -0.16 0.00 0.00 175.04 172.72 1iyy s PRO 73 N -1.98 2.84 0.00 4.33 0.04 -1.26 -5.03 135.00 133.94 1iyy s PRO 73 Ca 0.38 0.58 0.00 0.00 0.04 0.00 0.00 61.00 62.00 1iyy s PRO 73 Cb 0.29 -2.01 0.00 0.00 0.04 0.00 0.00 34.50 32.83 1iyy s PRO 73 CO -0.09 -1.08 0.00 0.41 0.04 0.00 0.00 177.00 176.28 1iyy n GLY 74 N -2.71 4.21 7.00 0.56 0.00 -1.26 -5.12 105.19 107.88 1iyy n GLY 74 Ca 0.07 -1.03 0.00 0.00 0.00 0.00 0.00 46.02 45.05 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 -0.38 0.00 0.00 4.61 0.00 -1.07 -4.79 120.51 118.88 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 -0.95 0.00 -2.78 0.00 8.00 -1.26 -2.35 116.55 117.21 1iyy n ASP 76 Ca 0.00 0.00 -0.04 0.00 0.71 0.00 0.00 54.79 55.46 1iyy n ASP 76 Cb 0.00 0.00 0.01 0.00 -0.02 0.00 0.00 41.12 41.11 1iyy n ASP 76 CO 0.00 0.00 0.00 -0.60 -0.39 0.00 0.00 177.20 176.21 1iyy s ARG 77 N 0.00 0.96 0.51 -1.24 6.06 0.17 -4.09 118.95 121.32 1iyy s ARG 77 Ca 0.00 -0.92 -0.23 0.00 -2.50 0.00 0.00 55.73 52.09 1iyy s ARG 77 Cb 0.00 -0.04 -0.06 0.00 0.06 0.00 0.00 34.95 34.91 1iyy s ARG 77 CO 0.00 -1.20 1.33 0.54 -2.50 0.00 0.00 175.30 173.48 1iyy s VAL 78 N 0.95 2.28 0.35 7.11 0.11 -1.09 -2.95 120.40 127.16 1iyy s VAL 78 Ca 0.28 0.22 0.08 0.00 -2.93 0.00 0.00 61.98 59.63 1iyy s VAL 78 Cb 0.01 -3.11 -0.05 0.00 -1.53 0.00 0.00 36.38 31.70 1iyy s VAL 78 CO -0.06 0.01 0.12 -0.69 -3.33 0.00 0.00 175.10 171.14 1iyy s VAL 79 N -1.32 2.81 0.19 2.04 1.01 -0.69 -3.35 120.40 121.09 1iyy s VAL 79 Ca 0.68 -1.76 -0.05 0.00 0.00 0.00 0.00 61.98 60.84 1iyy s VAL 79 Cb -0.39 -2.93 0.02 0.00 0.00 0.00 0.00 36.38 33.08 1iyy s VAL 79 CO 0.47 -0.16 0.35 2.22 0.00 0.00 0.00 175.10 177.98 1iyy n PHE 80 N -1.11 -1.45 0.00 5.22 -1.74 -1.12 -1.43 117.46 115.82 1iyy n PHE 80 Ca -0.03 -1.03 0.00 0.00 -0.56 0.00 0.00 57.45 55.83 1iyy n PHE 80 Cb 0.62 0.41 0.00 0.00 1.52 0.00 0.00 39.48 42.03 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 -1.47 0.00 -0.03 5.98 0.23 -1.26 -1.01 115.26 117.70 1iyy n ASN 81 Ca -0.03 0.00 0.00 0.00 -0.53 0.00 0.00 54.58 54.02 1iyy n ASN 81 Cb 0.30 0.00 0.00 0.00 -2.08 0.00 0.00 39.78 38.00 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 -0.87 0.00 0.00 -3.83 1.02 -1.26 -4.66 120.64 111.04 1iyy n GLU 82 Ca 0.00 -0.18 0.00 0.00 -0.02 0.00 0.00 57.16 56.96 1iyy n GLU 82 Cb 0.00 -0.17 0.00 0.00 -0.02 0.00 0.00 31.44 31.25 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 0.43 0.00 1.62 5.15 -1.26 -4.97 115.26 116.23 1iyy n ASN 83 Ca 0.00 -1.18 0.00 0.00 -0.60 0.00 0.00 54.58 52.80 1iyy n ASN 83 Cb 0.50 0.00 0.00 0.00 -0.53 0.00 0.00 39.78 39.75 1iyy n ASN 83 CO 0.00 0.00 0.00 0.59 1.40 0.00 0.00 177.26 179.25 1iyy n ASN 84 N -0.09 -3.89 0.00 1.20 3.02 -1.26 -4.95 115.26 109.29 1iyy n ASN 84 Ca 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 54.58 54.55 1iyy n ASN 84 Cb 0.37 -1.61 0.00 0.00 -0.61 0.00 0.00 39.78 37.93 1iyy n ASN 84 CO 0.00 0.00 0.00 0.00 -2.62 0.00 0.00 177.26 174.64 1iyy n GLN 85 N -1.49 0.00 0.00 3.52 1.13 -1.26 -4.82 117.38 114.46 1iyy n GLN 85 Ca 0.00 0.00 0.00 0.00 -1.94 0.00 0.00 57.00 55.06 1iyy n GLN 85 Cb 0.18 -0.40 0.00 0.00 0.11 0.00 0.00 30.24 30.13 1iyy n GLN 85 CO 0.00 0.00 0.00 -0.11 -1.44 0.00 0.00 177.06 175.51 1iyy n LEU 86 N 0.00 0.00 0.04 1.08 -0.00 -1.26 -4.92 117.00 111.95 1iyy n LEU 86 Ca 0.00 0.00 -0.09 0.00 -0.00 0.00 0.00 56.01 55.92 1iyy n LEU 86 Cb 0.00 0.00 -0.13 0.00 -0.00 0.00 0.00 43.42 43.29 1iyy n LEU 86 CO 0.00 0.00 -0.07 0.00 -0.00 0.00 0.00 177.39 177.32 1iyy h ALA 87 N 0.00 0.42 0.00 1.96 0.00 -1.54 -3.43 119.26 116.67 1iyy h ALA 87 Ca 0.00 -1.05 0.00 0.00 0.00 0.00 0.00 54.91 53.86 1iyy h ALA 87 Cb 0.00 0.04 0.00 0.00 0.00 0.00 0.00 17.79 17.83 1iyy h ALA 87 CO 0.00 1.30 0.00 0.41 0.00 0.00 0.00 179.25 180.96 1iyy n GLY 88 N 1.44 0.30 2.70 0.00 0.00 -1.24 -4.68 105.19 103.70 1iyy n GLY 88 Ca -0.06 -1.65 -0.29 0.00 0.00 0.00 0.00 46.02 44.02 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 -2.61 0.61 0.14 1.61 1.01 -1.26 -1.70 120.40 118.20 1iyy s VAL 89 Ca 0.00 -1.09 0.04 0.00 0.00 0.00 0.00 61.98 60.93 1iyy s VAL 89 Cb 0.00 -1.39 -0.04 0.00 0.00 0.00 0.00 36.38 34.95 1iyy s VAL 89 CO 0.00 -0.58 0.15 0.27 0.00 0.00 0.00 175.10 174.94 1iyy s ILE 90 N 1.77 4.66 -0.04 2.22 -4.36 -1.15 -1.64 121.20 122.66 1iyy s ILE 90 Ca 0.07 -0.94 0.06 0.00 -0.26 0.00 0.00 60.65 59.58 1iyy s ILE 90 Cb -0.17 -3.36 -0.01 0.00 1.25 0.00 0.00 42.46 40.17 1iyy s ILE 90 CO -0.24 -0.06 -0.22 0.28 0.24 0.00 0.00 174.94 174.94 1iyy s THR 91 N -1.68 1.78 -1.37 8.37 -1.32 -0.76 0.42 115.64 121.07 1iyy s THR 91 Ca 0.31 -0.93 -0.16 0.00 -1.21 0.00 0.00 61.69 59.70 1iyy s THR 91 Cb -0.11 -1.50 0.06 0.00 -1.51 0.00 0.00 72.50 69.45 1iyy s THR 91 CO 0.24 0.50 1.95 1.41 -2.21 0.00 0.00 174.62 176.51 1iyy n HIS 92 N 2.81 4.13 -3.59 9.09 8.25 -0.99 -2.75 115.22 132.18 1iyy n HIS 92 Ca -0.17 -2.92 -0.05 0.00 -0.26 0.00 0.00 57.72 54.32 1iyy n HIS 92 Cb 0.52 -2.57 -0.02 0.00 1.12 0.00 0.00 29.99 29.04 1iyy n HIS 92 CO 0.00 0.00 0.00 -0.08 0.64 0.00 0.00 176.34 176.90 1iyy s THR 93 N 3.58 0.00 0.00 1.59 -1.32 -0.56 -2.59 115.64 116.34 1iyy s THR 93 Ca 0.50 0.00 0.00 0.00 -1.21 0.00 0.00 61.69 60.98 1iyy s THR 93 Cb 0.08 -1.00 0.00 0.00 -1.51 0.00 0.00 72.50 70.07 1iyy s THR 93 CO 0.00 0.00 0.00 0.61 -2.21 0.00 0.00 174.62 173.02 1iyy n GLY 94 N 0.00 2.51 2.83 6.08 0.00 -1.26 -4.80 105.19 110.55 1iyy n GLY 94 Ca -0.02 0.00 -0.27 0.00 0.00 0.00 0.00 46.02 45.73 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 -2.22 1.21 0.00 4.61 0.00 -1.05 -5.07 121.76 119.25 1iyy s ALA 95 Ca 0.00 -0.67 0.00 0.00 0.00 0.00 0.00 51.96 51.29 1iyy s ALA 95 Cb 0.00 -1.07 0.00 0.00 0.00 0.00 0.00 23.12 22.05 1iyy s ALA 95 CO 0.00 -0.82 0.00 -1.13 0.00 0.00 0.00 175.76 173.81 1iyy n SER 96 N 4.97 -0.96 -0.34 0.00 3.41 -1.26 -1.39 113.62 118.05 1iyy n SER 96 Ca -0.10 0.00 0.18 0.00 -0.26 0.00 0.00 58.87 58.69 1iyy n SER 96 Cb 0.48 0.00 0.35 0.00 -0.26 0.00 0.00 64.21 64.78 1iyy n SER 96 CO 0.00 0.00 0.00 1.23 -0.16 0.00 0.00 175.04 176.11 1iyy h GLY 97 N 0.00 1.47 0.00 5.00 0.00 -1.98 -3.42 103.07 104.13 1iyy h GLY 97 Ca 0.00 0.09 0.00 0.00 0.00 0.00 0.00 47.33 47.42 1iyy h GLY 97 CO 0.00 -0.57 0.00 0.70 0.00 0.00 0.00 176.54 176.67 1iyy n ASN 98 N -5.44 0.00 -1.68 0.19 3.02 -0.49 -4.76 115.26 106.11 1iyy n ASN 98 Ca 0.26 0.00 0.00 0.00 -0.03 0.00 0.00 54.58 54.81 1iyy n ASN 98 Cb 0.87 0.20 0.00 0.00 -0.61 0.00 0.00 39.78 40.24 1iyy n ASN 98 CO 0.00 0.00 0.00 0.59 -2.62 0.00 0.00 177.26 175.23 1iyy n ASN 99 N -1.77 -8.78 -4.84 6.41 5.03 -1.15 -1.49 115.26 108.68 1iyy n ASN 99 Ca 0.00 1.24 -0.37 0.00 0.87 0.00 0.00 54.58 56.31 1iyy n ASN 99 Cb 0.00 -4.60 -0.06 0.00 -1.02 0.00 0.00 39.78 34.10 1iyy n ASN 99 CO 0.00 0.00 0.00 0.72 -1.83 0.00 0.00 177.26 176.15 1iyy s PHE 100 N -2.28 3.70 -0.04 3.10 -0.12 -1.25 -2.04 117.98 119.05 1iyy s PHE 100 Ca 0.00 0.99 -0.18 0.00 -0.05 0.00 0.00 56.93 57.69 1iyy s PHE 100 Cb 0.00 -2.29 0.04 0.00 -0.63 0.00 0.00 43.02 40.13 1iyy s PHE 100 CO 0.00 0.59 0.40 0.14 -0.05 0.00 0.00 175.22 176.31 1iyy s VAL 101 N -1.19 0.04 0.26 -2.49 -7.23 -1.11 -4.79 120.40 103.90 1iyy s VAL 101 Ca 0.28 -0.32 -0.27 0.00 -1.81 0.00 0.00 61.98 59.86 1iyy s VAL 101 Cb -0.16 -0.70 -0.16 0.00 0.56 0.00 0.00 36.38 35.92 1iyy s VAL 101 CO 0.15 -0.18 0.63 -1.84 -0.31 0.00 0.00 175.10 173.55 1iyy n GLU 102 N 1.36 0.44 -1.65 4.82 0.28 -1.26 -1.84 120.64 122.78 1iyy n GLU 102 Ca -0.20 0.15 -0.41 0.00 -0.16 0.00 0.00 57.16 56.55 1iyy n GLU 102 Cb 0.56 -1.29 0.02 0.00 1.43 0.00 0.00 31.44 32.16 1iyy n GLU 102 CO 0.00 0.00 0.00 0.00 -0.16 0.00 0.00 177.13 176.97