#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 0.34 -4.45 0.00 -0.08 -1.20 -4.76 116.55 106.40 1iyy n ASP 3 Ca 0.00 0.16 -0.44 0.00 -1.51 0.00 0.00 54.79 53.00 1iyy n ASP 3 Cb 0.00 0.61 -0.05 0.00 2.34 0.00 0.00 41.12 44.02 1iyy n ASP 3 CO 0.00 0.00 0.00 -0.31 0.12 0.00 0.00 177.20 177.01 1iyy s TYR 4 N -2.56 2.93 -0.11 -0.67 2.02 0.35 -4.95 117.35 114.36 1iyy s TYR 4 Ca -0.08 -0.51 0.01 0.00 -0.37 0.00 0.00 57.07 56.12 1iyy s TYR 4 Cb 0.07 -3.85 0.02 0.00 -0.40 0.00 0.00 41.96 37.80 1iyy s TYR 4 CO 0.83 -1.24 -0.14 0.99 -1.57 0.00 0.00 175.55 174.42 1iyy s THR 5 N 3.12 1.43 -0.66 -0.71 2.01 -1.26 -1.22 115.64 118.35 1iyy s THR 5 Ca 0.19 -0.59 0.16 0.00 0.31 0.00 0.00 61.69 61.76 1iyy s THR 5 Cb -0.18 -1.33 0.67 0.00 0.01 0.00 0.00 72.50 71.67 1iyy s THR 5 CO 0.12 0.43 1.59 0.00 -0.69 0.00 0.00 174.62 176.07 1iyy n GLY 7 N 0.58 -0.42 2.75 0.00 0.00 -1.26 -4.92 105.19 101.91 1iyy n GLY 7 Ca 0.24 0.18 -0.04 0.00 0.00 0.00 0.00 46.02 46.40 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 1.81 -0.05 1.61 7.64 -1.26 -4.83 113.62 118.53 1iyy n SER 8 Ca 0.00 -2.29 -0.02 0.00 1.01 0.00 0.00 58.87 57.57 1iyy n SER 8 Cb 0.00 -0.48 -0.13 0.00 -1.01 0.00 0.00 64.21 62.59 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 -0.50 0.93 -3.27 6.43 3.02 -1.26 -5.03 115.26 115.59 1iyy n ASN 9 Ca 0.10 0.00 -0.15 0.00 -0.03 0.00 0.00 54.58 54.50 1iyy n ASN 9 Cb 0.81 1.24 0.07 0.00 -0.61 0.00 0.00 39.78 41.30 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 -3.38 3.11 0.10 0.00 1.51 -0.36 -4.67 117.35 113.66 1iyy s TYR 11 Ca 0.35 0.49 -0.23 0.00 -1.01 0.00 0.00 57.07 56.68 1iyy s TYR 11 Cb -0.05 -3.40 -0.07 0.00 -0.11 0.00 0.00 41.96 38.34 1iyy s TYR 11 CO 0.73 -0.75 0.70 -1.12 -1.11 0.00 0.00 175.55 174.01 1iyy s SER 12 N 1.86 7.23 0.63 2.29 0.01 -1.26 -0.49 113.70 123.97 1iyy s SER 12 Ca 0.30 1.46 0.25 0.00 1.31 0.00 0.00 55.95 59.27 1iyy s SER 12 Cb -0.13 -2.44 1.22 0.00 0.21 0.00 0.00 66.02 64.88 1iyy s SER 12 CO 0.17 0.17 1.68 0.77 0.41 0.00 0.00 173.24 176.44 1iyy h SER 13 N 4.79 0.00 0.10 2.44 4.64 -1.92 0.46 113.55 124.06 1iyy h SER 13 Ca -0.47 0.00 -0.26 0.00 -0.47 0.00 0.00 61.79 60.59 1iyy h SER 13 Cb 1.21 0.00 0.03 0.00 -0.31 0.00 0.00 62.40 63.32 1iyy h SER 13 CO 0.67 0.00 -1.09 0.28 -0.87 0.00 0.00 176.83 175.82 1iyy h SER 14 N 0.00 0.77 0.66 4.97 0.02 -1.99 -3.10 113.55 114.88 1iyy h SER 14 Ca 0.17 -0.83 -0.11 0.00 -0.84 0.00 0.00 61.79 60.18 1iyy h SER 14 Cb 1.44 -0.24 -0.02 0.00 0.14 0.00 0.00 62.40 63.72 1iyy h SER 14 CO -0.00 1.53 -0.51 -0.78 -1.14 0.00 0.00 176.83 175.92 1iyy h ASP 15 N 0.13 0.00 0.40 3.07 1.82 -0.55 -2.30 116.42 118.99 1iyy h ASP 15 Ca -0.17 0.00 -0.03 0.00 -0.39 0.00 0.00 57.03 56.45 1iyy h ASP 15 Cb 1.79 0.00 -0.00 0.00 0.68 0.00 0.00 39.33 41.79 1iyy h ASP 15 CO 0.21 0.51 -0.13 0.58 -1.61 0.00 0.00 179.24 178.80 1iyy h VAL 16 N 0.00 0.59 -0.31 2.25 2.07 -1.07 -2.46 116.25 117.32 1iyy h VAL 16 Ca -0.01 -0.58 -0.06 0.00 0.82 0.00 0.00 66.70 66.87 1iyy h VAL 16 Cb 0.98 1.38 -0.01 0.00 -1.52 0.00 0.00 31.29 32.12 1iyy h VAL 16 CO 0.07 0.13 -0.04 -1.28 0.02 0.00 0.00 177.57 176.46 1iyy h SER 17 N 0.00 0.57 -0.81 0.57 0.87 -1.34 0.83 113.55 114.25 1iyy h SER 17 Ca -0.00 -0.34 -0.00 0.00 -1.23 0.00 0.00 61.79 60.21 1iyy h SER 17 Cb 0.37 -0.15 -0.04 0.00 -0.44 0.00 0.00 62.40 62.13 1iyy h SER 17 CO 0.02 0.78 0.50 0.71 -0.53 0.00 0.00 176.83 178.30 1iyy h THR 18 N 0.35 1.22 0.00 2.23 1.35 -1.51 0.17 112.91 116.73 1iyy h THR 18 Ca 0.08 -0.48 0.00 0.00 -0.55 0.00 0.00 66.41 65.46 1iyy h THR 18 Cb 0.51 0.07 0.00 0.00 -1.73 0.00 0.00 68.15 67.00 1iyy h THR 18 CO 0.02 0.23 -0.09 0.00 -0.25 0.00 0.00 175.52 175.44 1iyy n ALA 19 N -2.41 2.40 0.07 6.62 0.00 -1.03 -3.12 120.51 123.05 1iyy n ALA 19 Ca 0.09 -0.07 -0.03 0.00 0.00 0.00 0.00 53.44 53.42 1iyy n ALA 19 Cb 0.06 -1.42 -0.07 0.00 0.00 0.00 0.00 19.45 18.02 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 0.00 0.00 0.00 -0.00 0.35 -3.16 115.11 112.29 1iyy h GLN 20 Ca 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 58.65 58.65 1iyy h GLN 20 Cb 0.70 0.00 0.00 0.00 0.00 0.00 0.00 27.48 28.18 1iyy h GLN 20 CO 0.00 0.71 -0.22 0.00 0.00 0.00 0.00 178.83 179.32 1iyy n ALA 21 N -2.34 2.60 -0.02 3.38 0.00 -0.07 -2.37 120.51 121.71 1iyy n ALA 21 Ca -0.02 -0.14 -0.13 0.00 0.00 0.00 0.00 53.44 53.15 1iyy n ALA 21 Cb 0.87 -1.35 -0.10 0.00 0.00 0.00 0.00 19.45 18.87 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 2.68 -0.04 0.00 0.00 0.00 -1.51 -1.15 119.26 119.24 1iyy h ALA 22 Ca 0.00 -0.31 -0.16 0.00 0.00 0.00 0.00 54.91 54.44 1iyy h ALA 22 Cb 0.66 0.01 -0.02 0.00 0.00 0.00 0.00 17.79 18.44 1iyy h ALA 22 CO 0.00 -0.19 -0.78 0.78 0.00 0.00 0.00 179.25 179.06 1iyy h GLY 23 N -0.69 0.00 2.00 0.00 0.00 -1.66 -3.00 103.07 99.72 1iyy h GLY 23 Ca -0.00 0.00 -0.09 0.00 0.00 0.00 0.00 47.33 47.23 1iyy h GLY 23 CO 0.01 0.00 -0.45 -1.82 0.00 0.00 0.00 176.54 174.28 1iyy h TYR 24 N 0.00 0.00 0.21 5.60 3.20 -1.52 -2.48 116.97 121.97 1iyy h TYR 24 Ca -0.01 0.00 -0.01 0.00 3.14 0.00 0.00 58.73 61.85 1iyy h TYR 24 Cb 1.46 0.00 0.00 0.00 1.54 0.00 0.00 36.73 39.74 1iyy h TYR 24 CO 0.00 0.45 -0.10 0.37 -1.64 0.00 0.00 178.16 177.24 1iyy h GLN 25 N 0.00 -0.27 -1.19 1.82 4.15 -1.11 -2.39 115.11 116.12 1iyy h GLN 25 Ca -0.00 0.02 0.34 0.00 0.77 0.00 0.00 58.65 59.78 1iyy h GLN 25 Cb 0.91 0.06 -0.09 0.00 0.21 0.00 0.00 27.48 28.57 1iyy h GLN 25 CO 0.06 -0.18 0.79 1.25 -1.93 0.00 0.00 178.83 178.82 1iyy h LEU 26 N -0.77 0.28 0.68 -2.39 5.85 -1.60 0.91 115.31 118.27 1iyy h LEU 26 Ca -0.03 0.08 -0.03 0.00 0.84 0.00 0.00 57.88 58.74 1iyy h LEU 26 Cb 0.21 0.04 0.01 0.00 0.37 0.00 0.00 40.66 41.29 1iyy h LEU 26 CO 0.05 -0.01 -0.33 -0.74 -0.34 0.00 0.00 178.44 177.07 1iyy h HIS 27 N 0.21 -0.85 -0.11 1.25 -0.00 -1.44 -2.92 115.15 111.28 1iyy h HIS 27 Ca 0.67 -0.02 0.00 0.00 -0.00 0.00 0.00 60.37 61.02 1iyy h HIS 27 Cb 2.06 0.28 0.00 0.00 -0.00 0.00 0.00 27.41 29.75 1iyy h HIS 27 CO -0.00 -0.51 0.00 -1.91 -0.00 0.00 0.00 177.93 175.51 1iyy n GLU 28 N -5.40 1.27 -0.00 5.26 4.07 -0.28 -3.37 120.64 122.19 1iyy n GLU 28 Ca -0.12 -0.41 0.03 0.00 -0.06 0.00 0.00 57.16 56.61 1iyy n GLU 28 Cb 0.37 -1.10 -0.12 0.00 -0.06 0.00 0.00 31.44 30.53 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 -0.16 0.36 0.00 4.31 2.03 0.30 -4.96 116.55 118.43 1iyy n ASP 29 Ca 0.04 0.15 0.00 0.00 0.52 0.00 0.00 54.79 55.50 1iyy n ASP 29 Cb 0.10 1.05 0.00 0.00 -0.72 0.00 0.00 41.12 41.55 1iyy n ASP 29 CO 0.00 0.00 0.00 0.61 -1.92 0.00 0.00 177.20 175.89 1iyy n GLY 30 N 1.39 0.87 0.00 0.27 0.00 -1.16 -5.02 105.19 101.54 1iyy n GLY 30 Ca -0.11 0.00 0.00 0.00 0.00 0.00 0.00 46.02 45.91 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 3.60 -3.22 1.61 4.07 -1.23 -5.10 120.64 118.37 1iyy n GLU 31 Ca 0.00 0.00 -0.02 0.00 -0.06 0.00 0.00 57.16 57.08 1iyy n GLU 31 Cb 0.00 0.00 0.02 0.00 -0.06 0.00 0.00 31.44 31.40 1iyy n GLU 31 CO 0.00 0.00 0.00 2.41 -0.06 0.00 0.00 177.13 179.48 1iyy n THR 32 N 0.00 0.00 0.00 6.31 -1.04 -1.26 -4.87 114.28 113.42 1iyy n THR 32 Ca 0.00 -0.39 0.00 0.00 -2.04 0.00 0.00 64.05 61.62 1iyy n THR 32 Cb 0.00 0.56 0.00 0.00 -1.82 0.00 0.00 70.33 69.07 1iyy n THR 32 CO 0.00 0.00 0.00 1.33 -0.64 0.00 0.00 175.07 175.76 1iyy n VAL 33 N -0.54 0.00 -0.63 12.58 0.24 -1.26 -4.73 118.33 124.00 1iyy n VAL 33 Ca -0.01 0.00 -0.18 0.00 -2.04 0.00 0.00 64.34 62.11 1iyy n VAL 33 Cb 0.42 0.00 0.12 0.00 -1.47 0.00 0.00 33.84 32.92 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 4.05 3.87 2.95 7.63 0.00 -1.26 -4.76 105.19 117.67 1iyy n GLY 34 Ca 0.00 -0.85 0.00 0.00 0.00 0.00 0.00 46.02 45.17 1iyy n GLY 34 CO 0.00 0.00 0.00 1.44 0.00 0.00 0.00 173.32 174.76 1iyy n SER 35 N -0.63 -0.45 0.06 1.61 7.64 -1.26 -4.83 113.62 115.76 1iyy n SER 35 Ca 0.43 0.00 0.11 0.00 1.01 0.00 0.00 58.87 60.42 1iyy n SER 35 Cb 1.27 -0.30 -0.04 0.00 -1.01 0.00 0.00 64.21 64.13 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 -0.01 0.59 -1.71 6.43 3.02 -1.26 -5.04 115.26 117.27 1iyy n ASN 36 Ca 0.00 0.18 -0.00 0.00 -0.03 0.00 0.00 54.58 54.73 1iyy n ASN 36 Cb 0.01 0.91 -0.00 0.00 -0.61 0.00 0.00 39.78 40.08 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 -2.48 -2.61 0.01 6.41 2.88 -1.26 -5.00 113.62 111.57 1iyy n SER 37 Ca -0.01 0.25 -0.21 0.00 -1.33 0.00 0.00 58.87 57.57 1iyy n SER 37 Cb 0.54 -1.77 -0.14 0.00 -0.75 0.00 0.00 64.21 62.09 1iyy n SER 37 CO 0.00 0.00 0.00 0.22 -1.23 0.00 0.00 175.04 174.03 1iyy h TYR 38 N 0.61 0.46 -3.14 0.66 5.03 -1.95 -3.44 116.97 115.19 1iyy h TYR 38 Ca -0.04 -0.34 -0.56 0.00 2.58 0.00 0.00 58.73 60.38 1iyy h TYR 38 Cb 0.08 -0.02 -0.05 0.00 1.55 0.00 0.00 36.73 38.29 1iyy h TYR 38 CO 0.00 1.55 1.08 -1.25 -1.32 0.00 0.00 178.16 178.22 1iyy s PRO 39 N -2.48 3.48 -0.12 1.82 0.04 -1.25 -4.62 135.00 131.87 1iyy s PRO 39 Ca -0.19 0.77 0.02 0.00 0.04 0.00 0.00 61.00 61.64 1iyy s PRO 39 Cb 0.04 -4.06 0.01 0.00 0.04 0.00 0.00 34.50 30.54 1iyy s PRO 39 CO 0.77 -1.69 -0.17 -3.38 0.04 0.00 0.00 177.00 172.57 1iyy s HIS 40 N 5.66 2.18 -0.07 0.56 -3.43 -1.16 -4.89 115.29 114.13 1iyy s HIS 40 Ca 0.58 -1.07 -0.37 0.00 -0.80 0.00 0.00 55.06 53.40 1iyy s HIS 40 Cb -0.12 -1.55 -0.15 0.00 -1.43 0.00 0.00 32.58 29.33 1iyy s HIS 40 CO 0.30 -0.54 1.58 0.36 -2.00 0.00 0.00 174.74 174.45 1iyy n LYS 41 N 4.23 1.37 -2.83 -0.38 -0.00 -1.26 -1.63 118.16 117.67 1iyy n LYS 41 Ca -0.19 0.50 -0.27 0.00 -0.00 0.00 0.00 58.31 58.35 1iyy n LYS 41 Cb 0.51 -2.19 -0.01 0.00 -0.00 0.00 0.00 35.03 33.34 1iyy n LYS 41 CO 0.00 0.00 0.00 -0.47 0.00 0.00 0.00 177.40 176.93 1iyy s TYR 42 N 2.12 3.54 -0.10 5.58 5.04 -1.05 -4.79 117.35 127.69 1iyy s TYR 42 Ca 0.90 0.73 0.04 0.00 -2.44 0.00 0.00 57.07 56.30 1iyy s TYR 42 Cb -0.94 -2.22 0.12 0.00 0.35 0.00 0.00 41.96 39.27 1iyy s TYR 42 CO 0.54 -0.17 0.81 -1.71 -1.34 0.00 0.00 175.55 173.68 1iyy n ASN 43 N -2.05 -0.66 -2.37 4.32 4.05 -1.26 -2.71 115.26 114.58 1iyy n ASN 43 Ca -0.00 -1.37 -0.04 0.00 0.45 0.00 0.00 54.58 53.61 1iyy n ASN 43 Cb 0.55 0.27 0.02 0.00 1.23 0.00 0.00 39.78 41.85 1iyy n ASN 43 CO 0.00 0.00 0.00 0.59 -3.05 0.00 0.00 177.26 174.80 1iyy n ASN 44 N -0.45 0.17 -0.73 1.20 4.13 -1.26 -5.04 115.26 113.27 1iyy n ASN 44 Ca -0.12 -1.16 -0.03 0.00 1.68 0.00 0.00 54.58 54.96 1iyy n ASN 44 Cb 0.60 -0.11 -0.03 0.00 -1.54 0.00 0.00 39.78 38.71 1iyy n ASN 44 CO 0.00 0.00 0.00 -1.22 0.28 0.00 0.00 177.26 176.32 1iyy n TYR 45 N -1.72 0.00 -0.09 3.10 4.02 -1.26 -5.01 117.16 116.19 1iyy n TYR 45 Ca 0.03 -0.22 -0.02 0.00 -0.01 0.00 0.00 57.90 57.67 1iyy n TYR 45 Cb 0.09 0.33 -0.02 0.00 -0.02 0.00 0.00 39.34 39.72 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 0.01 -0.10 -2.34 -0.72 0.00 -1.26 -4.37 120.64 111.86 1iyy n GLU 46 Ca -0.11 0.93 -0.02 0.00 0.00 0.00 0.00 57.16 57.96 1iyy n GLU 46 Cb 0.61 -1.39 0.08 0.00 0.00 0.00 0.00 31.44 30.74 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 -1.06 0.89 3.94 8.31 0.00 -1.26 -5.14 105.19 110.87 1iyy n GLY 47 Ca 0.00 -0.10 -0.23 0.00 0.00 0.00 0.00 46.02 45.69 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 0.09 3.41 -0.01 1.61 0.08 -1.26 -4.87 117.98 117.03 1iyy s PHE 48 Ca 0.07 0.01 0.01 0.00 0.12 0.00 0.00 56.93 57.15 1iyy s PHE 48 Cb 0.29 -1.58 0.02 0.00 -0.57 0.00 0.00 43.02 41.18 1iyy s PHE 48 CO -0.08 0.48 0.89 -0.40 -0.10 0.00 0.00 175.22 176.00 1iyy n ASP 49 N -1.06 1.48 -4.86 1.36 5.75 -1.26 -5.05 116.55 112.91 1iyy n ASP 49 Ca -0.08 -1.83 -0.30 0.00 -0.01 0.00 0.00 54.79 52.57 1iyy n ASP 49 Cb 0.56 -0.04 0.07 0.00 -1.03 0.00 0.00 41.12 40.68 1iyy n ASP 49 CO 0.00 0.00 0.00 0.72 -0.11 0.00 0.00 177.20 177.81 1iyy s PHE 50 N -0.86 3.12 -0.13 2.11 -0.12 -1.26 -5.00 117.98 115.83 1iyy s PHE 50 Ca 0.02 1.06 0.21 0.00 -0.05 0.00 0.00 56.93 58.17 1iyy s PHE 50 Cb 0.02 -3.12 0.41 0.00 -0.63 0.00 0.00 43.02 39.70 1iyy s PHE 50 CO 0.00 -1.44 1.17 0.45 -0.05 0.00 0.00 175.22 175.35 1iyy n SER 51 N -3.18 0.72 -0.30 1.98 2.88 -1.26 -4.92 113.62 109.54 1iyy n SER 51 Ca 0.07 -2.03 0.11 0.00 -1.33 0.00 0.00 58.87 55.69 1iyy n SER 51 Cb 0.57 -0.19 0.25 0.00 -0.75 0.00 0.00 64.21 64.09 1iyy n SER 51 CO 0.00 0.00 0.00 0.58 -1.23 0.00 0.00 175.04 174.39 1iyy h VAL 52 N 5.94 0.24 0.00 2.46 2.07 -1.92 -3.45 116.25 121.60 1iyy h VAL 52 Ca -0.26 -0.04 0.00 0.00 0.82 0.00 0.00 66.70 67.22 1iyy h VAL 52 Cb 1.55 0.11 0.00 0.00 -1.52 0.00 0.00 31.29 31.43 1iyy h VAL 52 CO 0.05 0.02 0.00 -0.24 0.02 0.00 0.00 177.57 177.43 1iyy n SER 53 N -5.33 0.00 0.09 0.57 2.88 -1.26 -4.95 113.62 105.62 1iyy n SER 53 Ca 0.19 0.00 -0.13 0.00 -1.33 0.00 0.00 58.87 57.61 1iyy n SER 53 Cb 0.64 0.00 -0.07 0.00 -0.75 0.00 0.00 64.21 64.03 1iyy n SER 53 CO 0.00 0.00 0.00 0.28 -1.23 0.00 0.00 175.04 174.09 1iyy h SER 54 N 0.00 -0.18 -0.77 -3.46 0.02 -1.96 -3.33 113.55 103.87 1iyy h SER 54 Ca 0.00 0.02 -0.51 0.00 -0.84 0.00 0.00 61.79 60.46 1iyy h SER 54 Cb 0.00 0.06 -0.07 0.00 0.14 0.00 0.00 62.40 62.53 1iyy h SER 54 CO 0.00 -0.11 1.55 -2.16 -1.14 0.00 0.00 176.83 174.97 1iyy s PRO 55 N -6.17 3.28 0.21 3.45 0.04 -1.26 -4.69 135.00 129.86 1iyy s PRO 55 Ca -0.14 -1.37 -0.03 0.00 0.04 0.00 0.00 61.00 59.49 1iyy s PRO 55 Cb 0.06 -5.36 0.05 0.00 0.04 0.00 0.00 34.50 29.29 1iyy s PRO 55 CO 0.66 -2.92 0.27 0.66 0.04 0.00 0.00 177.00 175.71 1iyy n TYR 56 N 11.01 -3.95 -3.46 0.56 4.01 -1.10 -4.38 117.16 119.86 1iyy n TYR 56 Ca 0.44 -0.24 0.01 0.00 -0.16 0.00 0.00 57.90 57.95 1iyy n TYR 56 Cb 0.47 -0.21 -0.04 0.00 -0.31 0.00 0.00 39.34 39.25 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 -1.59 -1.04 0.07 -0.72 2.02 0.14 -2.52 117.35 113.71 1iyy s TYR 57 Ca 0.16 1.68 -0.08 0.00 -0.37 0.00 0.00 57.07 58.46 1iyy s TYR 57 Cb -0.00 0.58 -0.05 0.00 -0.40 0.00 0.00 41.96 42.08 1iyy s TYR 57 CO 0.11 -0.53 0.35 -1.21 -1.57 0.00 0.00 175.55 172.71 1iyy s GLU 58 N 2.71 3.67 -0.21 -0.62 8.01 -0.64 -1.91 118.70 129.71 1iyy s GLU 58 Ca -0.02 0.04 -0.27 0.00 0.01 0.00 0.00 54.97 54.73 1iyy s GLU 58 Cb -0.10 -2.99 0.07 0.00 -4.31 0.00 0.00 34.13 26.80 1iyy s GLU 58 CO -0.18 0.57 0.72 -0.46 0.01 0.00 0.00 175.26 175.92 1iyy s TRP 59 N -1.42 -0.74 0.30 1.61 -0.11 -1.14 -3.01 118.94 114.43 1iyy s TRP 59 Ca 0.33 1.66 -0.29 0.00 1.22 0.00 0.00 56.10 59.02 1iyy s TRP 59 Cb -0.13 0.31 -0.10 0.00 -1.50 0.00 0.00 33.47 32.05 1iyy s TRP 59 CO 0.19 -0.44 1.30 -1.25 -4.62 0.00 0.00 176.95 172.13 1iyy s PRO 60 N -0.09 4.38 -0.12 5.86 0.04 -1.26 -2.48 135.00 141.32 1iyy s PRO 60 Ca -0.03 2.17 -0.02 0.00 0.04 0.00 0.00 61.00 63.16 1iyy s PRO 60 Cb -0.04 -3.10 -0.03 0.00 0.04 0.00 0.00 34.50 31.38 1iyy s PRO 60 CO 0.03 -0.19 -0.06 -1.50 0.04 0.00 0.00 177.00 175.33 1iyy s ILE 61 N -0.84 3.69 0.34 0.56 1.10 -1.26 -4.81 121.20 119.98 1iyy s ILE 61 Ca 0.51 -0.45 0.05 0.00 -0.51 0.00 0.00 60.65 60.25 1iyy s ILE 61 Cb -0.39 -2.57 -0.07 0.00 0.15 0.00 0.00 42.46 39.58 1iyy s ILE 61 CO 0.49 0.53 0.04 -0.76 -2.11 0.00 0.00 174.94 173.12 1iyy s LEU 62 N 0.00 2.38 -0.17 8.50 1.43 -1.26 -4.83 118.68 124.73 1iyy s LEU 62 Ca -0.00 -1.36 0.14 0.00 -1.03 0.00 0.00 54.13 51.87 1iyy s LEU 62 Cb -0.14 -0.53 0.39 0.00 0.03 0.00 0.00 46.19 45.95 1iyy s LEU 62 CO 0.03 -0.54 1.20 -1.54 0.23 0.00 0.00 176.35 175.73 1iyy n SER 63 N -0.75 1.67 0.00 2.29 3.41 -1.26 -4.61 113.62 114.37 1iyy n SER 63 Ca -0.03 -3.52 0.00 0.00 -0.26 0.00 0.00 58.87 55.06 1iyy n SER 63 Cb 0.66 -0.48 0.00 0.00 -0.26 0.00 0.00 64.21 64.13 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 -0.94 1.04 -0.49 4.04 2.88 -1.26 -5.01 113.62 113.88 1iyy n SER 64 Ca 0.17 -0.35 -0.04 0.00 -1.33 0.00 0.00 58.87 57.31 1iyy n SER 64 Cb 0.74 0.91 -0.00 0.00 -0.75 0.00 0.00 64.21 65.11 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 1.22 0.22 0.53 0.46 0.00 -1.26 -4.92 105.19 101.44 1iyy n GLY 65 Ca 0.00 -0.71 0.10 0.00 0.00 0.00 0.00 46.02 45.41 1iyy n GLY 65 CO 0.00 0.00 0.00 1.34 0.00 0.00 0.00 173.32 174.66 1iyy n ASP 66 N 1.17 2.06 -1.27 1.61 -0.08 -1.26 -5.08 116.55 113.70 1iyy n ASP 66 Ca -0.05 -1.53 0.14 0.00 -1.51 0.00 0.00 54.79 51.84 1iyy n ASP 66 Cb 0.52 0.37 -0.06 0.00 2.34 0.00 0.00 41.12 44.28 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 0.22 -0.29 -4.08 5.18 0.31 -1.26 -4.78 118.33 113.63 1iyy n VAL 67 Ca 0.09 0.53 -0.34 0.00 -0.01 0.00 0.00 64.34 64.61 1iyy n VAL 67 Cb 0.44 -0.92 -0.15 0.00 -0.91 0.00 0.00 33.84 32.30 1iyy n VAL 67 CO 0.00 0.00 0.00 -0.31 -1.32 0.00 0.00 176.83 175.20 1iyy s TYR 68 N -3.71 2.87 -0.41 3.52 1.51 -1.26 -5.04 117.35 114.84 1iyy s TYR 68 Ca 0.00 -1.18 0.05 0.00 -1.01 0.00 0.00 57.07 54.93 1iyy s TYR 68 Cb 0.00 -2.01 0.18 0.00 -0.11 0.00 0.00 41.96 40.02 1iyy s TYR 68 CO 0.00 -0.61 0.37 0.43 -1.11 0.00 0.00 175.55 174.62 1iyy n SER 69 N 4.61 -0.40 0.00 2.29 7.64 -1.26 -4.86 113.62 121.63 1iyy n SER 69 Ca -0.19 -2.42 0.00 0.00 1.01 0.00 0.00 58.87 57.27 1iyy n SER 69 Cb 0.51 -0.56 0.00 0.00 -1.01 0.00 0.00 64.21 63.14 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 2.64 0.00 7.00 0.23 0.00 -1.26 -4.36 105.19 109.43 1iyy n GLY 70 Ca 0.29 0.00 0.00 0.00 0.00 0.00 0.00 46.02 46.31 1iyy n GLY 70 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 1iyy n GLY 71 N 0.00 1.10 2.65 -0.02 0.00 -1.26 -4.90 105.19 102.76 1iyy n GLY 71 Ca 0.00 -0.46 -0.03 0.00 0.00 0.00 0.00 46.02 45.53 1iyy n GLY 71 CO 0.00 0.00 0.00 -1.26 0.00 0.00 0.00 173.32 172.06 1iyy n SER 72 N -2.92 -6.58 -3.38 1.61 2.88 -1.26 -5.03 113.62 98.95 1iyy n SER 72 Ca 0.00 0.14 -0.22 0.00 -1.33 0.00 0.00 58.87 57.47 1iyy n SER 72 Cb 0.00 -4.39 0.16 0.00 -0.75 0.00 0.00 64.21 59.23 1iyy n SER 72 CO 0.00 0.00 0.00 -0.81 -1.23 0.00 0.00 175.04 173.00 1iyy n PRO 73 N -1.07 -1.37 0.00 -1.46 -0.04 -1.26 -5.08 135.00 124.72 1iyy n PRO 73 Ca 0.04 -1.47 0.00 0.00 -0.04 0.00 0.00 63.50 62.03 1iyy n PRO 73 Cb 0.44 -1.07 0.00 0.00 -0.04 0.00 0.00 33.50 32.83 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 -1.81 -1.99 7.00 0.55 0.00 -1.26 -5.13 105.19 102.55 1iyy n GLY 74 Ca 0.12 0.94 0.00 0.00 0.00 0.00 0.00 46.02 47.08 1iyy n GLY 74 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1iyy n ALA 75 N 0.00 0.00 0.00 4.61 0.00 -0.70 -4.83 120.51 119.59 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 0.98 0.00 -3.63 0.00 8.00 -1.26 -3.16 116.55 117.47 1iyy n ASP 76 Ca 0.00 0.00 -0.05 0.00 0.71 0.00 0.00 54.79 55.45 1iyy n ASP 76 Cb 0.00 0.00 -0.07 0.00 -0.02 0.00 0.00 41.12 41.03 1iyy n ASP 76 CO 0.00 0.00 0.00 -0.13 -0.39 0.00 0.00 177.20 176.68 1iyy s ARG 77 N 0.00 0.60 -0.04 -1.24 0.52 0.29 -4.03 118.95 115.04 1iyy s ARG 77 Ca 0.00 1.07 0.05 0.00 -0.52 0.00 0.00 55.73 56.34 1iyy s ARG 77 Cb 0.00 0.19 -0.02 0.00 0.52 0.00 0.00 34.95 35.63 1iyy s ARG 77 CO 0.00 -0.13 -0.19 0.54 0.02 0.00 0.00 175.30 175.54 1iyy s VAL 78 N 1.68 2.66 0.31 3.52 0.11 -1.03 0.10 120.40 127.74 1iyy s VAL 78 Ca -0.09 -0.88 0.04 0.00 -2.93 0.00 0.00 61.98 58.12 1iyy s VAL 78 Cb -0.05 -2.00 0.04 0.00 -1.53 0.00 0.00 36.38 32.84 1iyy s VAL 78 CO -0.18 0.59 0.33 0.52 -3.33 0.00 0.00 175.10 173.03 1iyy n VAL 79 N 2.36 0.00 -3.01 2.04 0.31 -1.00 -2.89 118.33 116.14 1iyy n VAL 79 Ca -0.17 -1.14 0.00 0.00 -0.01 0.00 0.00 64.34 63.02 1iyy n VAL 79 Cb 0.52 -0.48 0.00 0.00 -0.91 0.00 0.00 33.84 32.97 1iyy n VAL 79 CO 0.00 0.00 0.00 2.22 -1.32 0.00 0.00 176.83 177.73 1iyy n PHE 80 N -1.45 0.00 0.00 3.52 -1.74 -0.80 -1.75 117.46 115.23 1iyy n PHE 80 Ca 0.04 0.00 0.00 0.00 -0.56 0.00 0.00 57.45 56.93 1iyy n PHE 80 Cb 0.34 0.00 0.00 0.00 1.52 0.00 0.00 39.48 41.34 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 0.03 3.40 0.00 5.98 0.23 -1.26 0.27 115.26 123.91 1iyy n ASN 81 Ca 0.00 0.00 0.00 0.00 -0.53 0.00 0.00 54.58 54.05 1iyy n ASN 81 Cb 0.00 0.01 0.00 0.00 -2.08 0.00 0.00 39.78 37.71 1iyy n ASN 81 CO 0.00 0.00 0.00 -1.84 -0.93 0.00 0.00 177.26 174.49 1iyy n GLU 82 N -2.33 0.00 0.00 -3.83 0.28 -1.26 -4.76 120.64 108.74 1iyy n GLU 82 Ca 0.00 0.00 0.14 0.00 -0.16 0.00 0.00 57.16 57.14 1iyy n GLU 82 Cb 0.42 0.00 0.53 0.00 1.43 0.00 0.00 31.44 33.82 1iyy n GLU 82 CO 0.00 0.00 0.00 0.09 -0.16 0.00 0.00 177.13 177.06 1iyy n ASN 83 N 0.00 0.62 -0.66 -1.84 3.02 -1.26 -4.91 115.26 110.23 1iyy n ASN 83 Ca 0.00 -0.61 -0.06 0.00 -0.03 0.00 0.00 54.58 53.88 1iyy n ASN 83 Cb 0.00 -0.01 -0.00 0.00 -0.61 0.00 0.00 39.78 39.15 1iyy n ASN 83 CO 0.00 0.00 0.00 -3.20 -2.62 0.00 0.00 177.26 171.44 1iyy n ASN 84 N -0.91 -2.34 0.18 6.41 2.85 -1.26 -4.91 115.26 115.28 1iyy n ASN 84 Ca 0.13 -0.01 0.05 0.00 -0.11 0.00 0.00 54.58 54.64 1iyy n ASN 84 Cb 0.30 -1.68 0.27 0.00 1.24 0.00 0.00 39.78 39.91 1iyy n ASN 84 CO 0.00 0.00 0.00 1.56 -2.11 0.00 0.00 177.26 176.71 1iyy h GLN 85 N -0.02 0.00 -1.75 1.20 4.20 -1.93 -3.49 115.11 113.31 1iyy h GLN 85 Ca -0.13 0.00 0.00 0.00 0.06 0.00 0.00 58.65 58.58 1iyy h GLN 85 Cb 1.10 0.00 0.00 0.00 0.30 0.00 0.00 27.48 28.88 1iyy h GLN 85 CO 0.16 0.40 0.00 -0.11 -0.67 0.00 0.00 178.83 178.61 1iyy n LEU 86 N -3.44 -1.82 0.12 1.46 -0.00 -1.26 -4.96 117.00 107.10 1iyy n LEU 86 Ca 0.00 0.00 -0.23 0.00 -0.00 0.00 0.00 56.01 55.78 1iyy n LEU 86 Cb 0.56 -0.91 -0.14 0.00 -0.00 0.00 0.00 43.42 42.93 1iyy n LEU 86 CO 0.37 0.00 -0.14 0.00 -0.00 0.00 0.00 177.39 177.62 1iyy h ALA 87 N 0.00 -0.07 0.00 1.96 0.00 -1.66 -3.47 119.26 116.02 1iyy h ALA 87 Ca 0.00 -0.82 0.00 0.00 0.00 0.00 0.00 54.91 54.09 1iyy h ALA 87 Cb 0.00 0.13 0.00 0.00 0.00 0.00 0.00 17.79 17.92 1iyy h ALA 87 CO 0.00 0.71 0.00 0.41 0.00 0.00 0.00 179.25 180.37 1iyy n GLY 88 N 1.54 1.90 3.33 0.00 0.00 -1.26 -4.76 105.19 105.93 1iyy n GLY 88 Ca -0.15 -1.06 -0.46 0.00 0.00 0.00 0.00 46.02 44.35 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 5.69 0.17 1.61 1.01 -1.26 -2.38 120.40 123.24 1iyy s VAL 89 Ca 0.00 -2.70 -0.13 0.00 0.00 0.00 0.00 61.98 59.15 1iyy s VAL 89 Cb 0.00 -4.49 -0.07 0.00 0.00 0.00 0.00 36.38 31.82 1iyy s VAL 89 CO 0.00 -1.06 0.56 0.27 0.00 0.00 0.00 175.10 174.86 1iyy s ILE 90 N -0.17 4.86 -0.05 2.22 -4.36 0.28 -1.21 121.20 122.78 1iyy s ILE 90 Ca 0.21 0.76 0.05 0.00 -0.26 0.00 0.00 60.65 61.41 1iyy s ILE 90 Cb -0.10 -3.71 -0.01 0.00 1.25 0.00 0.00 42.46 39.90 1iyy s ILE 90 CO -0.09 0.15 -0.21 0.28 0.24 0.00 0.00 174.94 175.32 1iyy s THR 91 N -1.57 1.72 -1.28 8.37 -1.32 -1.11 0.10 115.64 120.56 1iyy s THR 91 Ca 0.41 -0.88 -0.13 0.00 -1.21 0.00 0.00 61.69 59.87 1iyy s THR 91 Cb -0.14 -1.47 0.13 0.00 -1.51 0.00 0.00 72.50 69.51 1iyy s THR 91 CO 0.20 0.49 1.74 1.57 -2.21 0.00 0.00 174.62 176.40 1iyy n HIS 92 N 3.06 4.11 0.00 9.09 -0.00 -1.19 -3.57 115.22 126.72 1iyy n HIS 92 Ca -0.18 -3.04 0.00 0.00 0.46 0.00 0.00 57.72 54.96 1iyy n HIS 92 Cb 0.52 -2.26 0.00 0.00 -0.12 0.00 0.00 29.99 28.14 1iyy n HIS 92 CO 0.00 0.00 0.00 2.41 0.46 0.00 0.00 176.34 179.21 1iyy n THR 93 N 4.63 0.00 0.55 3.57 -1.04 -1.22 -1.72 114.28 119.05 1iyy n THR 93 Ca 0.42 0.00 0.06 0.00 -2.04 0.00 0.00 64.05 62.49 1iyy n THR 93 Cb 0.41 0.00 0.30 0.00 -1.82 0.00 0.00 70.33 69.22 1iyy n THR 93 CO 0.00 0.00 0.00 0.61 -0.64 0.00 0.00 175.07 175.04 1iyy n GLY 94 N -0.10 -0.77 2.71 3.41 0.00 -1.25 -4.51 105.19 104.68 1iyy n GLY 94 Ca 0.00 -0.05 -0.19 0.00 0.00 0.00 0.00 46.02 45.78 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 0.23 0.00 4.61 0.00 -1.26 -4.98 121.76 117.67 1iyy s ALA 95 Ca 0.10 0.20 0.00 0.00 0.00 0.00 0.00 51.96 52.26 1iyy s ALA 95 Cb 0.08 -0.52 0.00 0.00 0.00 0.00 0.00 23.12 22.69 1iyy s ALA 95 CO 0.20 -0.37 0.00 0.43 0.00 0.00 0.00 175.76 176.03 1iyy n SER 96 N 4.94 -1.80 -0.14 0.00 7.64 -1.26 -0.60 113.62 122.38 1iyy n SER 96 Ca -0.11 0.00 -0.04 0.00 1.01 0.00 0.00 58.87 59.73 1iyy n SER 96 Cb 0.50 0.00 -0.04 0.00 -1.01 0.00 0.00 64.21 63.66 1iyy n SER 96 CO 0.00 0.00 0.00 1.23 -3.01 0.00 0.00 175.04 173.26 1iyy h GLY 97 N 0.00 -2.00 -6.15 0.23 0.00 -1.96 -3.39 103.07 89.81 1iyy h GLY 97 Ca 0.00 1.01 -0.23 0.00 0.00 0.00 0.00 47.33 48.11 1iyy h GLY 97 CO 0.00 -0.63 -0.58 0.54 0.00 0.00 0.00 176.54 175.87 1iyy s ASN 98 N -3.89 -0.12 -0.04 0.19 2.20 -1.19 -4.19 114.94 107.90 1iyy s ASN 98 Ca -0.05 -1.28 0.03 0.00 -0.94 0.00 0.00 52.86 50.63 1iyy s ASN 98 Cb 0.04 1.21 -0.03 0.00 -2.00 0.00 0.00 41.25 40.47 1iyy s ASN 98 CO 0.23 -0.21 -0.10 0.21 -2.94 0.00 0.00 177.10 174.29 1iyy s ASN 99 N 1.55 4.36 0.23 3.54 3.84 0.23 -4.55 114.94 124.14 1iyy s ASN 99 Ca 0.17 -0.13 -0.30 0.00 0.21 0.00 0.00 52.86 52.81 1iyy s ASN 99 Cb -0.10 -1.00 -0.09 0.00 -0.55 0.00 0.00 41.25 39.52 1iyy s ASN 99 CO -0.05 0.34 1.09 -0.36 -2.79 0.00 0.00 177.10 175.33 1iyy s PHE 100 N -0.82 3.60 -0.15 0.43 0.40 -1.24 -3.43 117.98 116.77 1iyy s PHE 100 Ca 0.13 1.66 -0.28 0.00 -0.60 0.00 0.00 56.93 57.84 1iyy s PHE 100 Cb -0.11 -3.27 0.07 0.00 0.51 0.00 0.00 43.02 40.22 1iyy s PHE 100 CO 0.02 -0.54 0.70 0.14 0.70 0.00 0.00 175.22 176.25 1iyy s VAL 101 N -0.73 0.00 -0.18 -0.44 -7.23 -1.23 -4.80 120.40 105.79 1iyy s VAL 101 Ca 0.47 0.00 -0.40 0.00 -1.81 0.00 0.00 61.98 60.23 1iyy s VAL 101 Cb -0.31 -1.00 -0.17 0.00 0.56 0.00 0.00 36.38 35.46 1iyy s VAL 101 CO 0.38 0.00 1.51 -0.62 -0.31 0.00 0.00 175.10 176.06 1iyy n GLU 102 N 1.69 0.78 -2.39 4.82 4.71 -1.26 -2.75 120.64 126.24 1iyy n GLU 102 Ca -0.17 0.28 -0.42 0.00 -0.01 0.00 0.00 57.16 56.85 1iyy n GLU 102 Cb 0.56 -1.90 -0.03 0.00 -1.01 0.00 0.00 31.44 29.06 1iyy n GLU 102 CO 0.00 0.00 0.00 0.00 0.09 0.00 0.00 177.13 177.22