#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 4.95 -4.56 0.00 2.03 -1.01 -4.90 116.55 113.06 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 0.61 -0.06 0.00 -0.72 0.00 0.00 41.12 40.96 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 -1.99 3.06 -0.04 -0.67 2.02 -1.03 -5.01 117.35 113.69 1iyy s TYR 4 Ca 0.00 0.31 -0.02 0.00 -0.37 0.00 0.00 57.07 56.99 1iyy s TYR 4 Cb 0.00 -3.48 0.03 0.00 -0.40 0.00 0.00 41.96 38.11 1iyy s TYR 4 CO 0.00 -0.84 0.07 0.99 -1.57 0.00 0.00 175.55 174.19 1iyy s THR 5 N 3.12 -0.12 -0.16 -0.71 2.01 -1.26 -2.57 115.64 115.95 1iyy s THR 5 Ca 0.29 0.42 0.13 0.00 0.31 0.00 0.00 61.69 62.84 1iyy s THR 5 Cb -0.13 -0.16 0.25 0.00 0.01 0.00 0.00 72.50 72.47 1iyy s THR 5 CO 0.19 0.18 1.16 0.00 -0.69 0.00 0.00 174.62 175.46 1iyy n GLY 7 N -0.92 -1.80 2.70 0.00 0.00 -1.26 -4.89 105.19 99.00 1iyy n GLY 7 Ca 0.12 0.74 -0.11 0.00 0.00 0.00 0.00 46.02 46.77 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 -5.45 -4.72 1.61 7.64 -1.26 -4.93 113.62 106.51 1iyy n SER 8 Ca 0.00 0.27 -0.41 0.00 1.01 0.00 0.00 58.87 59.73 1iyy n SER 8 Cb 0.00 -3.90 -0.04 0.00 -1.01 0.00 0.00 64.21 59.27 1iyy n SER 8 CO 0.00 0.00 0.00 0.20 -3.01 0.00 0.00 175.04 172.23 1iyy s ASN 9 N -2.46 7.35 -1.06 6.43 0.01 -1.26 -4.96 114.94 119.00 1iyy s ASN 9 Ca 0.00 1.62 -0.02 0.00 -0.71 0.00 0.00 52.86 53.75 1iyy s ASN 9 Cb 0.00 -2.55 0.28 0.00 0.41 0.00 0.00 41.25 39.39 1iyy s ASN 9 CO 0.00 -0.16 1.98 0.00 -1.51 0.00 0.00 177.10 177.41 1iyy s TYR 11 N -3.62 3.58 0.12 0.00 1.51 -1.06 -4.68 117.35 113.20 1iyy s TYR 11 Ca 0.44 1.64 -0.24 0.00 -1.01 0.00 0.00 57.07 57.89 1iyy s TYR 11 Cb 0.22 -3.16 -0.07 0.00 -0.11 0.00 0.00 41.96 38.83 1iyy s TYR 11 CO -0.15 -0.14 0.74 0.45 -1.11 0.00 0.00 175.55 175.35 1iyy s SER 12 N 1.06 7.30 0.58 2.29 0.15 -1.26 -2.41 113.70 121.41 1iyy s SER 12 Ca 0.50 1.54 0.30 0.00 0.70 0.00 0.00 55.95 59.00 1iyy s SER 12 Cb -0.20 -2.47 1.66 0.00 -1.71 0.00 0.00 66.02 63.30 1iyy s SER 12 CO 0.23 0.18 1.92 0.77 1.20 0.00 0.00 173.24 177.54 1iyy h SER 13 N 4.66 0.00 0.48 5.45 4.64 -1.92 0.38 113.55 127.24 1iyy h SER 13 Ca -0.47 0.00 -0.29 0.00 -0.47 0.00 0.00 61.79 60.56 1iyy h SER 13 Cb 1.21 0.00 -0.04 0.00 -0.31 0.00 0.00 62.40 63.25 1iyy h SER 13 CO 0.67 0.00 -1.69 -1.28 -0.87 0.00 0.00 176.83 173.66 1iyy h SER 14 N 0.00 0.06 0.21 4.97 0.87 -1.99 -3.33 113.55 114.34 1iyy h SER 14 Ca 0.00 -0.12 -0.17 0.00 -1.23 0.00 0.00 61.79 60.28 1iyy h SER 14 Cb 0.43 -0.02 -0.01 0.00 -0.44 0.00 0.00 62.40 62.36 1iyy h SER 14 CO 0.00 1.11 -0.64 0.44 -0.53 0.00 0.00 176.83 177.21 1iyy h ASP 15 N 0.01 0.47 -0.64 6.23 5.19 -0.69 -2.76 116.42 124.23 1iyy h ASP 15 Ca -0.28 -0.28 0.07 0.00 -0.62 0.00 0.00 57.03 55.91 1iyy h ASP 15 Cb 2.00 -0.14 -0.04 0.00 0.18 0.00 0.00 39.33 41.34 1iyy h ASP 15 CO 0.09 0.99 0.42 0.58 -3.12 0.00 0.00 179.24 178.19 1iyy h VAL 16 N 0.30 1.00 -0.93 -1.35 2.07 -1.24 -0.28 116.25 115.82 1iyy h VAL 16 Ca -0.01 -0.21 0.07 0.00 0.82 0.00 0.00 66.70 67.36 1iyy h VAL 16 Cb 1.18 0.32 -0.07 0.00 -1.52 0.00 0.00 31.29 31.21 1iyy h VAL 16 CO 0.11 0.11 0.59 -1.28 0.02 0.00 0.00 177.57 177.12 1iyy h SER 17 N 0.62 0.92 0.42 0.57 0.87 -1.59 1.45 113.55 116.81 1iyy h SER 17 Ca 0.28 0.02 -0.02 0.00 -1.23 0.00 0.00 61.79 60.83 1iyy h SER 17 Cb 0.29 -0.18 0.00 0.00 -0.44 0.00 0.00 62.40 62.08 1iyy h SER 17 CO -0.09 0.58 -0.20 0.74 -0.53 0.00 0.00 176.83 177.34 1iyy h THR 18 N 1.06 0.50 0.00 2.23 2.02 -1.13 -0.04 112.91 117.54 1iyy h THR 18 Ca 0.41 -0.48 0.00 0.00 0.77 0.00 0.00 66.41 67.11 1iyy h THR 18 Cb 0.19 0.70 0.00 0.00 -1.74 0.00 0.00 68.15 67.30 1iyy h THR 18 CO -0.18 0.08 0.00 0.00 0.37 0.00 0.00 175.52 175.79 1iyy n ALA 19 N -2.53 2.00 0.92 6.16 0.00 -0.96 -1.61 120.51 124.50 1iyy n ALA 19 Ca -0.10 -0.09 0.09 0.00 0.00 0.00 0.00 53.44 53.34 1iyy n ALA 19 Cb 0.29 -1.28 -0.08 0.00 0.00 0.00 0.00 19.45 18.38 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 -1.21 0.78 0.00 0.00 -0.06 0.49 -4.15 117.38 113.23 1iyy n GLN 20 Ca 0.10 -0.27 0.08 0.00 -2.00 0.00 0.00 57.00 54.91 1iyy n GLN 20 Cb 0.12 -1.42 -0.08 0.00 -4.06 0.00 0.00 30.24 24.79 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 -1.05 4.11 0.10 1.69 0.00 -0.08 -4.35 120.51 120.94 1iyy n ALA 21 Ca 0.05 -0.50 -0.19 0.00 0.00 0.00 0.00 53.44 52.79 1iyy n ALA 21 Cb 0.34 -0.63 -0.15 0.00 0.00 0.00 0.00 19.45 19.01 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 2.57 0.07 0.00 0.00 0.00 -1.68 -1.79 119.26 118.43 1iyy h ALA 22 Ca 0.00 -0.96 0.00 0.00 0.00 0.00 0.00 54.91 53.95 1iyy h ALA 22 Cb 0.44 0.17 0.00 0.00 0.00 0.00 0.00 17.79 18.40 1iyy h ALA 22 CO 0.00 0.94 0.00 0.41 0.00 0.00 0.00 179.25 180.60 1iyy n GLY 23 N 1.65 -1.08 0.20 0.00 0.00 -1.26 -2.83 105.19 101.86 1iyy n GLY 23 Ca -0.14 -0.06 -0.27 0.00 0.00 0.00 0.00 46.02 45.54 1iyy n GLY 23 CO 0.00 0.00 0.00 2.98 0.00 0.00 0.00 173.32 176.30 1iyy n TYR 24 N -1.48 0.00 -0.32 1.61 9.36 -1.20 -3.15 117.16 121.98 1iyy n TYR 24 Ca 0.05 0.00 0.13 0.00 3.32 0.00 0.00 57.90 61.40 1iyy n TYR 24 Cb 0.20 -0.93 0.36 0.00 -0.63 0.00 0.00 39.34 38.34 1iyy n TYR 24 CO 0.00 0.00 0.00 0.37 0.22 0.00 0.00 176.86 177.45 1iyy h GLN 25 N -0.89 0.69 0.12 2.98 4.15 -1.34 -1.38 115.11 119.44 1iyy h GLN 25 Ca -0.66 -0.04 -0.17 0.00 0.77 0.00 0.00 58.65 58.56 1iyy h GLN 25 Cb 1.59 -0.16 0.02 0.00 0.21 0.00 0.00 27.48 29.14 1iyy h GLN 25 CO -0.39 0.46 -0.72 1.25 -1.93 0.00 0.00 178.83 177.50 1iyy h LEU 26 N 0.72 0.42 -1.10 -2.39 7.12 -1.74 -1.25 115.31 117.09 1iyy h LEU 26 Ca 0.53 -0.96 0.32 0.00 0.13 0.00 0.00 57.88 57.91 1iyy h LEU 26 Cb 0.88 -0.14 -0.14 0.00 -0.53 0.00 0.00 40.66 40.74 1iyy h LEU 26 CO -0.30 1.35 0.62 -0.74 -0.13 0.00 0.00 178.44 179.24 1iyy h HIS 27 N -0.43 0.86 0.07 1.25 -0.00 -1.23 -1.01 115.15 114.66 1iyy h HIS 27 Ca -0.13 0.03 -0.37 0.00 -0.00 0.00 0.00 60.37 59.90 1iyy h HIS 27 Cb 1.57 -0.23 -0.04 0.00 -0.00 0.00 0.00 27.41 28.71 1iyy h HIS 27 CO 0.21 -0.12 -2.19 -1.91 -0.00 0.00 0.00 177.93 173.92 1iyy n GLU 28 N -4.93 0.71 0.08 5.26 4.07 -0.77 -3.87 120.64 121.20 1iyy n GLU 28 Ca 0.31 0.22 0.19 0.00 -0.06 0.00 0.00 57.16 57.82 1iyy n GLU 28 Cb 1.00 -1.63 0.58 0.00 -0.06 0.00 0.00 31.44 31.33 1iyy n GLU 28 CO 0.00 0.00 0.00 0.22 -0.06 0.00 0.00 177.13 177.29 1iyy h ASP 29 N 0.01 0.00 0.00 4.31 3.58 -0.22 -3.43 116.42 120.68 1iyy h ASP 29 Ca -0.49 0.00 0.00 0.00 0.42 0.00 0.00 57.03 56.96 1iyy h ASP 29 Cb 1.96 0.00 0.00 0.00 1.72 0.00 0.00 39.33 43.01 1iyy h ASP 29 CO 0.01 0.00 0.00 0.61 -2.88 0.00 0.00 179.24 176.98 1iyy n GLY 30 N -1.50 0.46 0.04 -0.78 0.00 -0.48 -5.03 105.19 97.90 1iyy n GLY 30 Ca 0.09 -0.45 -0.00 0.00 0.00 0.00 0.00 46.02 45.66 1iyy n GLY 30 CO 0.00 0.00 0.00 1.18 0.00 0.00 0.00 173.32 174.50 1iyy n GLU 31 N -2.98 1.15 -4.30 1.61 -0.58 -1.21 -5.08 120.64 109.26 1iyy n GLU 31 Ca 0.00 -0.04 -0.17 0.00 -0.42 0.00 0.00 57.16 56.53 1iyy n GLU 31 Cb 0.00 -0.00 -0.09 0.00 -0.57 0.00 0.00 31.44 30.78 1iyy n GLU 31 CO 0.00 0.00 0.00 0.99 -0.48 0.00 0.00 177.13 177.64 1iyy s THR 32 N 0.65 0.20 0.00 2.62 2.01 -1.26 -4.74 115.64 115.12 1iyy s THR 32 Ca 0.01 -2.00 0.00 0.00 0.31 0.00 0.00 61.69 60.01 1iyy s THR 32 Cb -0.00 -2.51 0.00 0.00 0.01 0.00 0.00 72.50 70.00 1iyy s THR 32 CO 0.00 0.00 0.00 1.33 -0.69 0.00 0.00 174.62 175.26 1iyy n VAL 33 N -0.53 0.00 -0.30 3.82 0.24 -1.26 -4.87 118.33 115.43 1iyy n VAL 33 Ca 0.02 0.00 -0.05 0.00 -2.04 0.00 0.00 64.34 62.27 1iyy n VAL 33 Cb 0.65 -1.94 -0.03 0.00 -1.47 0.00 0.00 33.84 31.04 1iyy n VAL 33 CO 0.00 0.00 0.00 0.61 -2.14 0.00 0.00 176.83 175.30 1iyy n GLY 34 N 5.00 -1.77 0.00 7.63 0.00 -1.26 -4.39 105.19 110.40 1iyy n GLY 34 Ca 0.00 0.87 0.00 0.00 0.00 0.00 0.00 46.02 46.89 1iyy n GLY 34 CO 0.00 0.00 0.00 -1.14 0.00 0.00 0.00 173.32 172.18 1iyy n SER 35 N -5.00 0.00 0.00 1.61 3.41 -1.26 -4.98 113.62 107.40 1iyy n SER 35 Ca 0.04 0.00 0.00 0.00 -0.26 0.00 0.00 58.87 58.65 1iyy n SER 35 Cb 0.24 0.00 0.00 0.00 -0.26 0.00 0.00 64.21 64.19 1iyy n SER 35 CO 0.00 0.00 0.00 0.59 -0.16 0.00 0.00 175.04 175.47 1iyy n ASN 36 N 0.00 0.48 -0.43 4.04 4.13 -1.26 -5.13 115.26 117.09 1iyy n ASN 36 Ca 0.00 -1.19 0.03 0.00 1.68 0.00 0.00 54.58 55.10 1iyy n ASN 36 Cb 0.00 0.00 -0.01 0.00 -1.54 0.00 0.00 39.78 38.23 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 -0.09 -2.58 0.00 6.41 2.88 -1.26 -4.95 113.62 114.02 1iyy n SER 37 Ca 0.00 0.21 0.00 0.00 -1.33 0.00 0.00 58.87 57.75 1iyy n SER 37 Cb 0.34 -0.71 0.00 0.00 -0.75 0.00 0.00 64.21 63.09 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 -1.16 0.00 -2.24 0.66 4.19 -1.26 -4.75 117.16 112.60 1iyy n TYR 38 Ca 0.00 0.00 -0.39 0.00 3.31 0.00 0.00 57.90 60.82 1iyy n TYR 38 Cb 0.09 0.00 -0.03 0.00 0.49 0.00 0.00 39.34 39.89 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 2.85 0.34 2.98 0.04 -1.25 -4.49 135.00 135.46 1iyy s PRO 39 Ca 0.00 0.24 0.06 0.00 0.04 0.00 0.00 61.00 61.34 1iyy s PRO 39 Cb 0.00 -4.34 -0.02 0.00 0.04 0.00 0.00 34.50 30.18 1iyy s PRO 39 CO 0.00 -2.52 0.31 -1.01 0.04 0.00 0.00 177.00 173.82 1iyy s HIS 40 N 7.77 1.66 0.54 0.56 0.09 -1.18 -4.64 115.29 120.09 1iyy s HIS 40 Ca 0.55 -1.61 -0.20 0.00 -0.00 0.00 0.00 55.06 53.80 1iyy s HIS 40 Cb -0.11 -0.61 -0.06 0.00 -0.00 0.00 0.00 32.58 31.80 1iyy s HIS 40 CO 0.18 -0.92 1.14 -1.59 -0.00 0.00 0.00 174.74 173.54 1iyy s LYS 41 N -3.36 3.36 0.06 1.40 0.00 -1.26 -0.00 119.74 119.95 1iyy s LYS 41 Ca 0.39 1.65 0.07 0.00 0.00 0.00 0.00 55.97 58.08 1iyy s LYS 41 Cb 0.02 -2.04 -0.03 0.00 0.00 0.00 0.00 37.83 35.78 1iyy s LYS 41 CO 0.27 -0.85 -0.16 -0.47 0.00 0.00 0.00 175.35 174.14 1iyy s TYR 42 N -1.73 2.61 -0.39 1.78 6.14 -0.95 -4.20 117.35 120.61 1iyy s TYR 42 Ca 0.72 -0.23 0.06 0.00 0.64 0.00 0.00 57.07 58.27 1iyy s TYR 42 Cb -0.25 -1.45 0.18 0.00 0.42 0.00 0.00 41.96 40.86 1iyy s TYR 42 CO 0.28 0.31 0.56 0.54 0.64 0.00 0.00 175.55 177.88 1iyy s ASN 43 N -1.67 -0.85 -0.07 4.32 2.20 -1.26 -4.01 114.94 113.60 1iyy s ASN 43 Ca 0.16 -0.87 -0.04 0.00 -0.94 0.00 0.00 52.86 51.17 1iyy s ASN 43 Cb -0.11 1.62 -0.03 0.00 -2.00 0.00 0.00 41.25 40.73 1iyy s ASN 43 CO 0.07 -0.21 -0.11 -3.20 -2.94 0.00 0.00 177.10 170.72 1iyy n ASN 44 N 4.50 0.72 -1.62 3.54 2.85 -1.26 -4.96 115.26 119.03 1iyy n ASN 44 Ca 0.10 0.12 -0.11 0.00 -0.11 0.00 0.00 54.58 54.58 1iyy n ASN 44 Cb 0.54 -0.28 -0.04 0.00 1.24 0.00 0.00 39.78 41.24 1iyy n ASN 44 CO 0.00 0.00 0.00 -1.22 -2.11 0.00 0.00 177.26 173.93 1iyy n TYR 45 N -3.45 -0.74 -0.34 1.20 4.02 -1.26 -4.79 117.16 111.80 1iyy n TYR 45 Ca -0.15 0.00 -0.09 0.00 -0.01 0.00 0.00 57.90 57.65 1iyy n TYR 45 Cb 0.55 -2.37 -0.08 0.00 -0.02 0.00 0.00 39.34 37.41 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 -2.00 -0.36 -2.18 -0.72 0.00 -1.26 -4.46 120.64 109.66 1iyy n GLU 46 Ca -0.12 1.35 -0.02 0.00 0.00 0.00 0.00 57.16 58.37 1iyy n GLU 46 Cb 0.42 -1.99 0.00 0.00 0.00 0.00 0.00 31.44 29.88 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 -1.20 -0.65 3.49 8.31 0.00 -1.26 -5.16 105.19 108.71 1iyy n GLY 47 Ca 0.02 -0.02 -0.23 0.00 0.00 0.00 0.00 46.02 45.78 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 0.02 2.12 -0.58 1.61 0.08 -1.26 -5.09 117.98 114.89 1iyy s PHE 48 Ca 0.02 -0.78 0.06 0.00 0.12 0.00 0.00 56.93 56.36 1iyy s PHE 48 Cb 0.06 -1.36 0.26 0.00 -0.57 0.00 0.00 43.02 41.42 1iyy s PHE 48 CO -0.02 0.24 0.73 -3.47 -0.10 0.00 0.00 175.22 172.60 1iyy n ASP 49 N -0.73 3.07 -3.06 1.36 -0.08 -1.26 -4.99 116.55 110.87 1iyy n ASP 49 Ca -0.04 -3.32 -0.03 0.00 -1.51 0.00 0.00 54.79 49.90 1iyy n ASP 49 Cb 0.65 -0.65 0.02 0.00 2.34 0.00 0.00 41.12 43.49 1iyy n ASP 49 CO 0.00 0.00 0.00 0.49 0.12 0.00 0.00 177.20 177.81 1iyy n PHE 50 N 0.82 -1.47 -2.51 -0.67 3.72 -1.26 -4.99 117.46 111.10 1iyy n PHE 50 Ca 0.28 -0.03 -0.03 0.00 -0.05 0.00 0.00 57.45 57.62 1iyy n PHE 50 Cb 0.44 -0.17 0.07 0.00 -0.94 0.00 0.00 39.48 38.88 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 -1.97 -1.08 0.00 4.37 3.41 -1.26 -5.02 113.62 112.07 1iyy n SER 51 Ca 0.01 -2.15 0.00 0.00 -0.26 0.00 0.00 58.87 56.47 1iyy n SER 51 Cb 0.05 0.49 0.00 0.00 -0.26 0.00 0.00 64.21 64.49 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 -1.06 0.00 -3.84 -3.33 0.31 -1.26 -5.07 118.33 104.08 1iyy n VAL 52 Ca -0.18 0.17 -0.06 0.00 -0.01 0.00 0.00 64.34 64.26 1iyy n VAL 52 Cb 0.84 -1.09 0.02 0.00 -0.91 0.00 0.00 33.84 32.70 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 -2.80 -0.02 -0.13 4.52 0.15 -1.26 -5.05 113.70 109.12 1iyy s SER 53 Ca 0.00 -0.85 -0.26 0.00 0.70 0.00 0.00 55.95 55.53 1iyy s SER 53 Cb 0.00 0.66 -0.23 0.00 -1.71 0.00 0.00 66.02 64.74 1iyy s SER 53 CO 0.00 -1.31 0.75 0.28 1.20 0.00 0.00 173.24 174.17 1iyy h SER 54 N 2.00 -0.01 -1.27 5.45 0.02 -1.98 -3.42 113.55 114.35 1iyy h SER 54 Ca -0.29 -0.86 -0.42 0.00 -0.84 0.00 0.00 61.79 59.37 1iyy h SER 54 Cb 1.23 0.00 -0.06 0.00 0.14 0.00 0.00 62.40 63.72 1iyy h SER 54 CO 0.37 0.90 1.06 -2.16 -1.14 0.00 0.00 176.83 175.86 1iyy s PRO 55 N -2.36 2.82 0.59 3.45 0.04 -1.26 -4.96 135.00 133.31 1iyy s PRO 55 Ca -0.17 -0.20 -0.05 0.00 0.04 0.00 0.00 61.00 60.62 1iyy s PRO 55 Cb -0.02 -4.85 0.13 0.00 0.04 0.00 0.00 34.50 29.79 1iyy s PRO 55 CO 0.63 -2.89 0.80 0.66 0.04 0.00 0.00 177.00 176.24 1iyy n TYR 56 N 12.32 -3.47 -3.57 0.56 4.01 -1.26 -4.36 117.16 121.40 1iyy n TYR 56 Ca 0.30 -1.06 -0.00 0.00 -0.16 0.00 0.00 57.90 56.98 1iyy n TYR 56 Cb 0.49 -0.60 -0.04 0.00 -0.31 0.00 0.00 39.34 38.89 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 -2.50 -1.34 0.21 -0.72 2.02 -0.32 -2.23 117.35 112.47 1iyy s TYR 57 Ca 0.49 2.18 -0.24 0.00 -0.37 0.00 0.00 57.07 59.13 1iyy s TYR 57 Cb -0.02 0.75 -0.08 0.00 -0.40 0.00 0.00 41.96 42.21 1iyy s TYR 57 CO 0.33 -0.68 0.79 -1.83 -1.57 0.00 0.00 175.55 172.60 1iyy s GLU 58 N 2.87 4.49 -0.27 -0.62 -1.05 1.00 -2.81 118.70 122.31 1iyy s GLU 58 Ca -0.02 1.11 -0.24 0.00 -0.15 0.00 0.00 54.97 55.67 1iyy s GLU 58 Cb -0.12 -3.07 0.08 0.00 -0.44 0.00 0.00 34.13 30.57 1iyy s GLU 58 CO -0.19 0.47 0.76 -0.46 0.95 0.00 0.00 175.26 176.79 1iyy s TRP 59 N -1.34 -0.76 0.43 4.83 -0.11 -1.22 -3.13 118.94 117.64 1iyy s TRP 59 Ca 0.40 1.83 -0.24 0.00 1.22 0.00 0.00 56.10 59.31 1iyy s TRP 59 Cb -0.21 0.31 -0.08 0.00 -1.50 0.00 0.00 33.47 31.99 1iyy s TRP 59 CO 0.24 -0.37 1.21 -1.25 -4.62 0.00 0.00 176.95 172.17 1iyy s PRO 60 N 0.44 3.87 -0.10 5.86 0.04 -1.26 -2.84 135.00 141.02 1iyy s PRO 60 Ca -0.00 1.93 -0.01 0.00 0.04 0.00 0.00 61.00 62.95 1iyy s PRO 60 Cb -0.05 -2.58 -0.03 0.00 0.04 0.00 0.00 34.50 31.88 1iyy s PRO 60 CO -0.01 -0.50 -0.05 -1.50 0.04 0.00 0.00 177.00 174.98 1iyy s ILE 61 N -1.41 3.84 0.36 0.56 1.10 -1.25 -4.75 121.20 119.65 1iyy s ILE 61 Ca 0.60 -0.41 0.02 0.00 -0.51 0.00 0.00 60.65 60.35 1iyy s ILE 61 Cb -0.33 -2.61 -0.01 0.00 0.15 0.00 0.00 42.46 39.67 1iyy s ILE 61 CO 0.41 0.57 0.07 0.18 -2.11 0.00 0.00 174.94 174.05 1iyy n LEU 62 N 2.64 0.00 -0.00 8.50 4.77 -1.26 -4.84 117.00 126.81 1iyy n LEU 62 Ca -0.18 -2.54 0.01 0.00 -0.03 0.00 0.00 56.01 53.27 1iyy n LEU 62 Cb 0.53 0.59 -0.02 0.00 -2.33 0.00 0.00 43.42 42.19 1iyy n LEU 62 CO 0.29 -0.38 -0.22 -0.24 -1.33 0.00 0.00 177.39 175.51 1iyy n SER 63 N -1.46 1.87 0.04 -1.43 2.88 -1.26 -4.73 113.62 109.54 1iyy n SER 63 Ca -0.10 -0.33 -0.05 0.00 -1.33 0.00 0.00 58.87 57.05 1iyy n SER 63 Cb 0.50 1.05 -0.03 0.00 -0.75 0.00 0.00 64.21 64.98 1iyy n SER 63 CO 0.00 0.00 0.00 -1.28 -1.23 0.00 0.00 175.04 172.53 1iyy h SER 64 N 0.00 -0.18 0.00 -3.46 0.87 -2.01 -3.49 113.55 105.29 1iyy h SER 64 Ca 0.00 -0.11 0.00 0.00 -1.23 0.00 0.00 61.79 60.45 1iyy h SER 64 Cb 0.09 0.05 0.00 0.00 -0.44 0.00 0.00 62.40 62.09 1iyy h SER 64 CO 0.00 0.34 0.00 0.61 -0.53 0.00 0.00 176.83 177.25 1iyy n GLY 65 N 1.14 1.38 0.85 5.77 0.00 -1.26 -4.98 105.19 108.09 1iyy n GLY 65 Ca -0.04 0.00 0.05 0.00 0.00 0.00 0.00 46.02 46.03 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 0.00 2.43 -1.75 1.61 -0.08 -1.26 -5.01 116.55 112.48 1iyy n ASP 66 Ca 0.00 -2.17 0.00 0.00 -1.51 0.00 0.00 54.79 51.11 1iyy n ASP 66 Cb 0.00 -0.37 0.00 0.00 2.34 0.00 0.00 41.12 43.09 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 0.45 -5.51 -1.41 5.18 0.31 -1.26 -4.50 118.33 111.59 1iyy n VAL 67 Ca 0.12 2.51 -0.50 0.00 -0.01 0.00 0.00 64.34 66.46 1iyy n VAL 67 Cb 0.45 -3.34 -0.09 0.00 -0.91 0.00 0.00 33.84 29.95 1iyy n VAL 67 CO 0.00 0.00 0.00 0.00 -1.32 0.00 0.00 176.83 175.51 1iyy n TYR 68 N 0.29 1.28 -1.09 3.52 4.19 -1.26 -4.70 117.16 119.38 1iyy n TYR 68 Ca 0.00 0.42 0.03 0.00 3.31 0.00 0.00 57.90 61.66 1iyy n TYR 68 Cb 0.00 -2.45 0.05 0.00 0.49 0.00 0.00 39.34 37.43 1iyy n TYR 68 CO 0.00 0.00 0.00 0.43 0.91 0.00 0.00 176.86 178.20 1iyy n SER 69 N 9.87 1.18 0.00 2.98 7.64 -1.26 -4.61 113.62 129.42 1iyy n SER 69 Ca 0.49 -2.17 0.00 0.00 1.01 0.00 0.00 58.87 58.20 1iyy n SER 69 Cb 0.15 -0.20 0.00 0.00 -1.01 0.00 0.00 64.21 63.15 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 -0.57 -0.56 3.06 0.23 0.00 -1.26 -4.63 105.19 101.45 1iyy n GLY 70 Ca 0.05 0.03 -0.15 0.00 0.00 0.00 0.00 46.02 45.95 1iyy n GLY 70 CO 0.00 0.00 0.00 -0.32 0.00 0.00 0.00 173.32 173.00 1iyy s GLY 71 N 0.00 0.51 -0.14 -0.02 0.00 -1.26 -5.09 107.32 101.32 1iyy s GLY 71 Ca 0.00 -0.68 -0.39 0.00 0.00 0.00 0.00 44.72 43.65 1iyy s GLY 71 CO 0.00 -0.70 1.53 -1.26 0.00 0.00 0.00 173.10 172.67 1iyy n SER 72 N 1.80 1.84 -4.81 1.64 2.88 -1.26 -4.90 113.62 110.81 1iyy n SER 72 Ca -0.20 1.11 -0.33 0.00 -1.33 0.00 0.00 58.87 58.11 1iyy n SER 72 Cb 0.55 -1.12 -0.05 0.00 -0.75 0.00 0.00 64.21 62.84 1iyy n SER 72 CO 0.00 0.00 0.00 -2.16 -1.23 0.00 0.00 175.04 171.65 1iyy s PRO 73 N 2.09 4.02 0.00 -1.46 0.04 -1.26 -4.91 135.00 133.52 1iyy s PRO 73 Ca 0.93 1.19 0.00 0.00 0.04 0.00 0.00 61.00 63.16 1iyy s PRO 73 Cb -1.08 -2.14 0.00 0.00 0.04 0.00 0.00 34.50 31.32 1iyy s PRO 73 CO 0.59 -0.22 0.00 0.41 0.04 0.00 0.00 177.00 177.82 1iyy n GLY 74 N -0.60 -1.94 5.05 0.56 0.00 -1.26 -5.00 105.19 102.01 1iyy n GLY 74 Ca 0.08 -2.16 0.00 0.00 0.00 0.00 0.00 46.02 43.94 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 0.04 0.00 -2.69 4.61 0.00 -1.17 -4.78 120.51 116.52 1iyy n ALA 75 Ca 0.00 0.00 -0.13 0.00 0.00 0.00 0.00 53.44 53.31 1iyy n ALA 75 Cb 0.00 0.00 -0.11 0.00 0.00 0.00 0.00 19.45 19.34 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 -0.22 1.07 -0.30 0.00 1.11 -1.26 -1.28 116.67 115.80 1iyy s ASP 76 Ca 0.00 -0.66 -0.01 0.00 0.18 0.00 0.00 52.55 52.05 1iyy s ASP 76 Cb 0.00 0.03 0.19 0.00 1.07 0.00 0.00 42.92 44.21 1iyy s ASP 76 CO 0.00 -0.24 0.71 -0.13 1.18 0.00 0.00 175.17 176.69 1iyy s ARG 77 N -2.10 0.47 0.16 8.23 0.52 -1.06 -3.96 118.95 121.21 1iyy s ARG 77 Ca -0.04 0.67 -0.15 0.00 -0.52 0.00 0.00 55.73 55.69 1iyy s ARG 77 Cb -0.07 0.35 -0.07 0.00 0.52 0.00 0.00 34.95 35.68 1iyy s ARG 77 CO -0.00 -0.67 0.58 0.54 0.02 0.00 0.00 175.30 175.77 1iyy s VAL 78 N 2.87 4.80 0.36 3.52 0.11 -1.13 -2.87 120.40 128.06 1iyy s VAL 78 Ca 0.15 0.93 0.08 0.00 -2.93 0.00 0.00 61.98 60.21 1iyy s VAL 78 Cb -0.11 -3.76 -0.04 0.00 -1.53 0.00 0.00 36.38 30.93 1iyy s VAL 78 CO -0.21 0.25 0.14 -0.69 -3.33 0.00 0.00 175.10 171.26 1iyy s VAL 79 N -1.46 2.82 0.31 2.04 1.01 -1.12 -3.44 120.40 120.57 1iyy s VAL 79 Ca 0.38 -1.73 -0.04 0.00 0.00 0.00 0.00 61.98 60.59 1iyy s VAL 79 Cb -0.15 -2.95 0.02 0.00 0.00 0.00 0.00 36.38 33.29 1iyy s VAL 79 CO 0.19 -0.15 0.48 2.22 0.00 0.00 0.00 175.10 177.85 1iyy n PHE 80 N -1.15 -1.53 -0.07 5.22 -1.74 -1.12 -1.01 117.46 116.05 1iyy n PHE 80 Ca -0.03 -1.88 -0.14 0.00 -0.56 0.00 0.00 57.45 54.85 1iyy n PHE 80 Cb 0.62 0.55 -0.05 0.00 1.52 0.00 0.00 39.48 42.12 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 -1.63 1.56 0.00 5.98 6.94 -1.26 -1.18 115.26 125.67 1iyy n ASN 81 Ca -0.02 0.10 0.00 0.00 -0.02 0.00 0.00 54.58 54.65 1iyy n ASN 81 Cb 0.50 -0.36 0.00 0.00 -2.36 0.00 0.00 39.78 37.56 1iyy n ASN 81 CO 0.00 0.00 0.00 -1.84 -1.03 0.00 0.00 177.26 174.39 1iyy n GLU 82 N -3.43 0.00 -0.21 -3.83 0.28 -1.26 -4.59 120.64 107.60 1iyy n GLU 82 Ca -0.27 0.00 0.08 0.00 -0.16 0.00 0.00 57.16 56.81 1iyy n GLU 82 Cb 0.71 0.00 0.23 0.00 1.43 0.00 0.00 31.44 33.81 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 2.43 -0.46 -1.84 5.15 -1.26 -4.88 115.26 114.39 1iyy n ASN 83 Ca 0.00 -1.96 -0.06 0.00 -0.60 0.00 0.00 54.58 51.96 1iyy n ASN 83 Cb 0.00 -0.28 -0.03 0.00 -0.53 0.00 0.00 39.78 38.95 1iyy n ASN 83 CO 0.00 0.00 0.00 -3.20 1.40 0.00 0.00 177.26 175.46 1iyy n ASN 84 N 0.82 -5.37 0.00 1.20 2.85 -1.26 -4.90 115.26 108.60 1iyy n ASN 84 Ca 0.16 0.15 0.00 0.00 -0.11 0.00 0.00 54.58 54.78 1iyy n ASN 84 Cb 0.40 -3.39 0.00 0.00 1.24 0.00 0.00 39.78 38.02 1iyy n ASN 84 CO 0.00 0.00 0.00 0.00 -2.11 0.00 0.00 177.26 175.15 1iyy n GLN 85 N -0.63 0.00 0.00 1.20 6.02 -1.26 -4.89 117.38 117.82 1iyy n GLN 85 Ca -0.06 0.06 0.00 0.00 -0.01 0.00 0.00 57.00 56.99 1iyy n GLN 85 Cb 0.47 -0.90 0.00 0.00 1.02 0.00 0.00 30.24 30.83 1iyy n GLN 85 CO 0.00 0.00 0.00 -0.11 -1.01 0.00 0.00 177.06 175.94 1iyy n LEU 86 N -0.45 0.00 -0.01 1.08 -0.00 -1.26 -4.97 117.00 111.39 1iyy n LEU 86 Ca 0.00 0.00 -0.17 0.00 -0.00 0.00 0.00 56.01 55.84 1iyy n LEU 86 Cb 0.00 0.00 -0.10 0.00 -0.00 0.00 0.00 43.42 43.32 1iyy n LEU 86 CO 0.00 0.00 0.30 0.00 -0.00 0.00 0.00 177.39 177.69 1iyy h ALA 87 N 0.00 0.11 0.00 1.96 0.00 -1.38 -3.43 119.26 116.52 1iyy h ALA 87 Ca 0.00 -0.54 0.00 0.00 0.00 0.00 0.00 54.91 54.37 1iyy h ALA 87 Cb 0.00 0.02 0.00 0.00 0.00 0.00 0.00 17.79 17.81 1iyy h ALA 87 CO 0.00 0.35 0.00 0.41 0.00 0.00 0.00 179.25 180.01 1iyy n GLY 88 N 0.94 4.36 3.73 0.00 0.00 -1.24 -4.67 105.19 108.32 1iyy n GLY 88 Ca -0.10 -0.98 -0.39 0.00 0.00 0.00 0.00 46.02 44.56 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 -1.92 5.04 0.47 1.61 1.01 -1.26 -2.79 120.40 122.57 1iyy s VAL 89 Ca 0.00 1.26 0.02 0.00 0.00 0.00 0.00 61.98 63.26 1iyy s VAL 89 Cb 0.00 -3.95 -0.02 0.00 0.00 0.00 0.00 36.38 32.41 1iyy s VAL 89 CO 0.00 0.32 0.05 0.27 0.00 0.00 0.00 175.10 175.74 1iyy s ILE 90 N 0.46 0.97 0.02 2.22 -4.36 -1.14 -2.90 121.20 116.47 1iyy s ILE 90 Ca 0.33 -2.00 0.01 0.00 -0.26 0.00 0.00 60.65 58.72 1iyy s ILE 90 Cb -0.17 -2.26 -0.01 0.00 1.25 0.00 0.00 42.46 41.27 1iyy s ILE 90 CO 0.16 0.00 -0.04 0.28 0.24 0.00 0.00 174.94 175.58 1iyy s THR 91 N -3.00 0.22 -1.19 8.37 -1.32 -0.93 -2.55 115.64 115.24 1iyy s THR 91 Ca 0.13 -0.60 -0.11 0.00 -1.21 0.00 0.00 61.69 59.90 1iyy s THR 91 Cb 0.02 -0.29 0.21 0.00 -1.51 0.00 0.00 72.50 70.94 1iyy s THR 91 CO 0.08 -0.25 1.45 1.41 -2.21 0.00 0.00 174.62 175.11 1iyy n HIS 92 N 2.16 4.34 0.00 9.09 8.25 -0.41 -3.33 115.22 135.34 1iyy n HIS 92 Ca -0.19 -3.29 0.00 0.00 -0.26 0.00 0.00 57.72 53.98 1iyy n HIS 92 Cb 0.57 -1.92 0.00 0.00 1.12 0.00 0.00 29.99 29.75 1iyy n HIS 92 CO 0.00 0.00 0.00 -2.37 0.64 0.00 0.00 176.34 174.61 1iyy n THR 93 N 3.52 0.00 0.33 1.59 5.66 -0.30 -3.05 114.28 122.03 1iyy n THR 93 Ca 0.33 0.00 0.04 0.00 -3.05 0.00 0.00 64.05 61.37 1iyy n THR 93 Cb 0.39 0.00 0.18 0.00 -1.55 0.00 0.00 70.33 69.36 1iyy n THR 93 CO 0.00 0.00 0.00 0.61 -3.05 0.00 0.00 175.07 172.63 1iyy n GLY 94 N 0.00 -0.61 3.27 1.09 0.00 -1.23 -4.70 105.19 103.01 1iyy n GLY 94 Ca 0.00 -0.03 -0.15 0.00 0.00 0.00 0.00 46.02 45.84 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 -2.70 1.50 -0.41 4.61 0.00 -1.10 -5.01 121.76 118.65 1iyy s ALA 95 Ca 0.06 -1.65 -0.45 0.00 0.00 0.00 0.00 51.96 49.92 1iyy s ALA 95 Cb 0.05 0.54 -0.19 0.00 0.00 0.00 0.00 23.12 23.52 1iyy s ALA 95 CO 0.12 -0.30 1.58 -1.13 0.00 0.00 0.00 175.76 176.04 1iyy n SER 96 N -0.30 1.36 0.00 0.00 3.41 -1.26 -2.11 113.62 114.72 1iyy n SER 96 Ca -0.06 1.16 0.00 0.00 -0.26 0.00 0.00 58.87 59.72 1iyy n SER 96 Cb 0.63 -0.94 0.00 0.00 -0.26 0.00 0.00 64.21 63.65 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 3.83 2.34 2.00 5.00 0.00 -1.26 -4.34 105.19 112.75 1iyy n GLY 97 Ca 0.29 -0.08 0.00 0.00 0.00 0.00 0.00 46.02 46.23 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 4.69 -0.85 -0.99 1.61 0.23 -0.89 -4.40 115.26 114.66 1iyy n ASN 98 Ca 0.00 0.18 0.06 0.00 -0.53 0.00 0.00 54.58 54.29 1iyy n ASN 98 Cb 0.00 1.18 -0.01 0.00 -2.08 0.00 0.00 39.78 38.86 1iyy n ASN 98 CO 0.00 0.00 0.00 0.59 -0.93 0.00 0.00 177.26 176.92 1iyy n ASN 99 N -2.67 -5.90 -3.80 0.53 3.02 -1.26 -1.15 115.26 104.03 1iyy n ASN 99 Ca 0.00 0.45 -0.27 0.00 -0.03 0.00 0.00 54.58 54.73 1iyy n ASN 99 Cb 0.00 -1.30 -0.17 0.00 -0.61 0.00 0.00 39.78 37.71 1iyy n ASN 99 CO 0.00 0.00 0.00 -0.36 -2.62 0.00 0.00 177.26 174.28 1iyy s PHE 100 N -0.69 1.19 -0.04 3.10 0.40 -1.25 -3.46 117.98 117.23 1iyy s PHE 100 Ca 0.00 -0.80 0.05 0.00 -0.60 0.00 0.00 56.93 55.59 1iyy s PHE 100 Cb 0.00 -1.08 -0.01 0.00 0.51 0.00 0.00 43.02 42.44 1iyy s PHE 100 CO 0.00 -0.55 -0.21 0.14 0.70 0.00 0.00 175.22 175.30 1iyy s VAL 101 N 1.80 1.68 -0.05 -0.44 -7.23 -1.21 -4.75 120.40 110.20 1iyy s VAL 101 Ca 0.01 -0.87 -0.33 0.00 -1.81 0.00 0.00 61.98 58.97 1iyy s VAL 101 Cb -0.15 -1.42 -0.11 0.00 0.56 0.00 0.00 36.38 35.25 1iyy s VAL 101 CO -0.07 0.47 1.89 -0.62 -0.31 0.00 0.00 175.10 176.46 1iyy n GLU 102 N 2.91 2.32 -0.32 4.82 1.02 -1.26 -2.19 120.64 127.94 1iyy n GLU 102 Ca -0.17 0.85 -0.30 0.00 -0.02 0.00 0.00 57.16 57.52 1iyy n GLU 102 Cb 0.53 -2.72 0.29 0.00 -0.02 0.00 0.00 31.44 29.52 1iyy n GLU 102 CO 0.00 0.00 0.00 0.00 1.18 0.00 0.00 177.13 178.31