#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 3.37 1.62 -3.89 0.00 -0.08 -1.20 -4.68 116.55 111.68 1iyy n ASP 3 Ca 0.06 -1.63 -0.30 0.00 -1.51 0.00 0.00 54.79 51.40 1iyy n ASP 3 Cb 0.65 -0.07 -0.15 0.00 2.34 0.00 0.00 41.12 43.89 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 -1.87 2.42 -0.22 -0.67 2.02 -1.18 -4.97 117.35 112.87 1iyy s TYR 4 Ca 0.34 -1.94 -0.03 0.00 -0.37 0.00 0.00 57.07 55.07 1iyy s TYR 4 Cb 0.19 -1.84 0.07 0.00 -0.40 0.00 0.00 41.96 39.98 1iyy s TYR 4 CO 0.29 -0.82 0.07 -0.08 -1.57 0.00 0.00 175.55 173.44 1iyy s THR 5 N 1.38 0.32 -0.92 -0.71 -1.32 -1.26 -1.55 115.64 111.58 1iyy s THR 5 Ca 0.01 -0.62 0.11 0.00 -1.21 0.00 0.00 61.69 59.98 1iyy s THR 5 Cb -0.18 -1.01 0.53 0.00 -1.51 0.00 0.00 72.50 70.33 1iyy s THR 5 CO -0.11 -0.39 1.36 0.00 -2.21 0.00 0.00 174.62 173.27 1iyy n GLY 7 N 0.68 -0.98 0.10 0.00 0.00 -1.26 -4.97 105.19 98.75 1iyy n GLY 7 Ca 0.18 0.68 0.01 0.00 0.00 0.00 0.00 46.02 46.90 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 1.58 -3.83 1.61 7.64 -1.26 -4.80 113.62 114.56 1iyy n SER 8 Ca 0.00 -1.45 -0.42 0.00 1.01 0.00 0.00 58.87 58.01 1iyy n SER 8 Cb 0.00 -0.02 0.01 0.00 -1.01 0.00 0.00 64.21 63.19 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 -0.04 5.94 -4.51 6.43 4.13 -1.26 -4.94 115.26 121.01 1iyy n ASN 9 Ca 0.02 -3.22 -0.17 0.00 1.68 0.00 0.00 54.58 52.89 1iyy n ASN 9 Cb 0.15 -1.40 -0.15 0.00 -1.54 0.00 0.00 39.78 36.84 1iyy n ASN 9 CO 0.00 0.00 0.00 0.00 0.28 0.00 0.00 177.26 177.54 1iyy s TYR 11 N 7.37 3.66 -0.04 0.00 1.51 -0.60 -4.71 117.35 124.53 1iyy s TYR 11 Ca 1.08 1.56 -0.30 0.00 -1.01 0.00 0.00 57.07 58.40 1iyy s TYR 11 Cb -0.47 -2.75 -0.03 0.00 -0.11 0.00 0.00 41.96 38.61 1iyy s TYR 11 CO 0.31 0.27 1.03 0.45 -1.11 0.00 0.00 175.55 176.50 1iyy s SER 12 N -1.65 7.27 0.26 2.29 0.15 -1.23 -3.13 113.70 117.66 1iyy s SER 12 Ca 0.46 1.65 -0.01 0.00 0.70 0.00 0.00 55.95 58.75 1iyy s SER 12 Cb -0.17 -2.56 0.53 0.00 -1.71 0.00 0.00 66.02 62.11 1iyy s SER 12 CO 0.22 -0.38 1.74 0.77 1.20 0.00 0.00 173.24 176.80 1iyy h SER 13 N 6.97 0.41 -0.31 5.45 4.64 -1.91 0.54 113.55 129.35 1iyy h SER 13 Ca -0.37 0.11 -0.03 0.00 -0.47 0.00 0.00 61.79 61.03 1iyy h SER 13 Cb 1.19 0.05 -0.02 0.00 -0.31 0.00 0.00 62.40 63.31 1iyy h SER 13 CO 0.81 0.15 0.10 0.28 -0.87 0.00 0.00 176.83 177.29 1iyy h SER 14 N 0.53 0.51 0.36 4.97 0.02 -1.95 -0.64 113.55 117.35 1iyy h SER 14 Ca 0.46 -0.07 -0.10 0.00 -0.84 0.00 0.00 61.79 61.24 1iyy h SER 14 Cb 0.70 -0.13 -0.01 0.00 0.14 0.00 0.00 62.40 63.10 1iyy h SER 14 CO -0.40 0.51 -0.45 -0.78 -1.14 0.00 0.00 176.83 174.57 1iyy h ASP 15 N 0.55 0.11 -0.06 3.07 1.82 -0.42 -1.53 116.42 119.96 1iyy h ASP 15 Ca 0.13 -0.05 0.02 0.00 -0.39 0.00 0.00 57.03 56.74 1iyy h ASP 15 Cb 0.20 -0.03 -0.00 0.00 0.68 0.00 0.00 39.33 40.18 1iyy h ASP 15 CO -0.00 0.55 0.07 0.58 -1.61 0.00 0.00 179.24 178.83 1iyy h VAL 16 N 0.09 0.51 -0.09 2.25 2.07 0.72 0.26 116.25 122.06 1iyy h VAL 16 Ca 0.00 0.00 -0.23 0.00 0.82 0.00 0.00 66.70 67.30 1iyy h VAL 16 Cb 0.83 0.94 0.01 0.00 -1.52 0.00 0.00 31.29 31.55 1iyy h VAL 16 CO 0.06 0.00 -0.83 -1.28 0.02 0.00 0.00 177.57 175.54 1iyy h SER 17 N 0.00 0.89 -0.97 0.57 0.87 -1.18 0.13 113.55 113.86 1iyy h SER 17 Ca 0.03 -0.67 0.05 0.00 -1.23 0.00 0.00 61.79 59.97 1iyy h SER 17 Cb 0.18 -0.27 -0.06 0.00 -0.44 0.00 0.00 62.40 61.81 1iyy h SER 17 CO -0.00 1.43 0.63 0.71 -0.53 0.00 0.00 176.83 179.06 1iyy h THR 18 N 0.42 1.12 0.00 2.23 1.35 -0.91 0.40 112.91 117.51 1iyy h THR 18 Ca -0.08 -0.40 -0.12 0.00 -0.55 0.00 0.00 66.41 65.26 1iyy h THR 18 Cb 1.48 -0.16 -0.02 0.00 -1.73 0.00 0.00 68.15 67.72 1iyy h THR 18 CO 0.17 0.21 -0.55 0.00 -0.25 0.00 0.00 175.52 175.10 1iyy h ALA 19 N 1.42 0.74 0.00 6.62 0.00 -1.34 -2.70 119.26 124.00 1iyy h ALA 19 Ca 0.40 -0.50 0.00 0.00 0.00 0.00 0.00 54.91 54.81 1iyy h ALA 19 Cb 0.09 -0.09 0.00 0.00 0.00 0.00 0.00 17.79 17.79 1iyy h ALA 19 CO -0.15 0.69 0.00 0.37 0.00 0.00 0.00 179.25 180.16 1iyy h GLN 20 N 0.00 0.00 0.00 0.00 5.75 0.19 -2.36 115.11 118.69 1iyy h GLN 20 Ca -0.01 0.00 0.00 0.00 -0.15 0.00 0.00 58.65 58.49 1iyy h GLN 20 Cb 1.28 0.00 0.00 0.00 1.07 0.00 0.00 27.48 29.83 1iyy h GLN 20 CO 0.07 0.00 -0.74 0.00 -2.65 0.00 0.00 178.83 175.51 1iyy n ALA 21 N -1.89 3.65 -0.07 3.38 0.00 0.11 -2.81 120.51 122.88 1iyy n ALA 21 Ca 0.03 -0.40 -0.07 0.00 0.00 0.00 0.00 53.44 53.01 1iyy n ALA 21 Cb 0.36 -1.03 -0.05 0.00 0.00 0.00 0.00 19.45 18.74 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 2.83 0.03 0.00 0.00 0.00 -1.25 -1.37 119.26 119.50 1iyy h ALA 22 Ca 0.00 -0.36 -0.04 0.00 0.00 0.00 0.00 54.91 54.51 1iyy h ALA 22 Cb 0.59 0.18 -0.01 0.00 0.00 0.00 0.00 17.79 18.55 1iyy h ALA 22 CO 0.00 0.17 -0.19 0.78 0.00 0.00 0.00 179.25 180.01 1iyy h GLY 23 N -1.00 0.00 0.10 0.00 0.00 -1.70 -2.89 103.07 97.58 1iyy h GLY 23 Ca -0.04 0.00 -0.00 0.00 0.00 0.00 0.00 47.33 47.29 1iyy h GLY 23 CO -0.02 0.00 -0.02 -1.82 0.00 0.00 0.00 176.54 174.68 1iyy h TYR 24 N 0.00 -0.04 -0.80 5.60 3.20 -1.63 -2.52 116.97 120.78 1iyy h TYR 24 Ca -0.00 -0.00 0.19 0.00 3.14 0.00 0.00 58.73 62.06 1iyy h TYR 24 Cb 0.60 0.01 -0.14 0.00 1.54 0.00 0.00 36.73 38.75 1iyy h TYR 24 CO 0.00 0.57 0.04 0.37 -1.64 0.00 0.00 178.16 177.50 1iyy h GLN 25 N -0.95 0.11 -0.12 1.82 -0.00 -1.19 0.38 115.11 115.16 1iyy h GLN 25 Ca -0.00 -0.01 0.00 0.00 -0.00 0.00 0.00 58.65 58.64 1iyy h GLN 25 Cb 0.64 -0.02 -0.01 0.00 0.00 0.00 0.00 27.48 28.08 1iyy h GLN 25 CO 0.01 0.07 0.07 -0.07 0.00 0.00 0.00 178.83 178.91 1iyy h LEU 26 N 0.11 0.12 -1.29 -2.39 -0.00 -1.58 -0.57 115.31 109.72 1iyy h LEU 26 Ca 0.45 -0.00 0.00 0.00 -0.00 0.00 0.00 57.88 58.33 1iyy h LEU 26 Cb 0.82 -0.03 0.00 0.00 -0.00 0.00 0.00 40.66 41.46 1iyy h LEU 26 CO -0.69 0.09 0.03 1.57 -0.00 0.00 0.00 178.44 179.44 1iyy n HIS 27 N -5.02 0.66 -0.05 1.13 -0.00 0.12 -1.27 115.22 110.79 1iyy n HIS 27 Ca -0.05 0.34 -0.06 0.00 0.46 0.00 0.00 57.72 58.42 1iyy n HIS 27 Cb 0.03 -1.03 -0.14 0.00 -0.12 0.00 0.00 29.99 28.73 1iyy n HIS 27 CO 0.00 0.00 0.00 -1.91 0.46 0.00 0.00 176.34 174.89 1iyy n GLU 28 N -2.19 0.66 -0.28 1.57 2.13 -0.30 -4.12 120.64 118.11 1iyy n GLU 28 Ca -0.01 0.08 0.11 0.00 0.66 0.00 0.00 57.16 58.00 1iyy n GLU 28 Cb 0.06 -1.63 0.28 0.00 0.27 0.00 0.00 31.44 30.42 1iyy n GLU 28 CO 0.00 0.00 0.00 -3.47 -0.41 0.00 0.00 177.13 173.25 1iyy n ASP 29 N -2.79 3.49 -3.14 4.31 2.03 -0.45 -4.92 116.55 115.08 1iyy n ASP 29 Ca -0.22 -1.98 -0.20 0.00 0.52 0.00 0.00 54.79 52.91 1iyy n ASP 29 Cb 1.02 -0.37 -0.01 0.00 -0.72 0.00 0.00 41.12 41.04 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 1.54 -0.49 0.00 0.27 0.00 -0.40 -4.92 105.19 101.20 1iyy n GLY 30 Ca 0.21 0.06 0.00 0.00 0.00 0.00 0.00 46.02 46.30 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 -3.44 3.77 -3.36 1.61 4.07 -1.18 -5.06 120.64 117.06 1iyy n GLU 31 Ca -0.03 0.00 -0.08 0.00 -0.06 0.00 0.00 57.16 56.98 1iyy n GLU 31 Cb 0.55 0.00 0.01 0.00 -0.06 0.00 0.00 31.44 31.94 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 -4.90 114.28 113.39 1iyy n THR 32 Ca 0.00 -0.95 0.00 0.00 -2.04 0.00 0.00 64.05 61.06 1iyy n THR 32 Cb 0.00 0.84 0.00 0.00 -1.82 0.00 0.00 70.33 69.35 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 -0.45 0.00 -0.31 12.58 0.24 -1.26 -4.90 118.33 124.22 1iyy n VAL 33 Ca -0.06 0.00 0.02 0.00 -2.04 0.00 0.00 64.34 62.26 1iyy n VAL 33 Cb 0.49 0.00 0.09 0.00 -1.47 0.00 0.00 33.84 32.95 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 0.42 0.00 7.63 0.00 -1.91 -3.44 103.07 105.77 1iyy h GLY 34 Ca 0.00 0.36 0.00 0.00 0.00 0.00 0.00 47.33 47.69 1iyy h GLY 34 CO 0.00 -0.29 0.00 -1.14 0.00 0.00 0.00 176.54 175.11 1iyy n SER 35 N -5.53 0.00 0.00 0.19 3.41 -1.26 -4.94 113.62 105.49 1iyy n SER 35 Ca 0.11 0.00 0.11 0.00 -0.26 0.00 0.00 58.87 58.83 1iyy n SER 35 Cb 0.42 0.00 0.52 0.00 -0.26 0.00 0.00 64.21 64.90 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 0.00 -0.22 4.04 4.13 -1.26 -5.00 115.26 116.95 1iyy n ASN 36 Ca 0.00 0.17 0.00 0.00 1.68 0.00 0.00 54.58 56.43 1iyy n ASN 36 Cb 0.00 -0.37 0.00 0.00 -1.54 0.00 0.00 39.78 37.87 1iyy n ASN 36 CO 0.00 0.00 0.00 -1.54 0.28 0.00 0.00 177.26 176.00 1iyy n SER 37 N -1.37 -1.88 0.00 6.41 3.41 -1.26 -5.00 113.62 113.93 1iyy n SER 37 Ca 0.08 0.00 0.00 0.00 -0.26 0.00 0.00 58.87 58.69 1iyy n SER 37 Cb 0.21 0.00 0.00 0.00 -0.26 0.00 0.00 64.21 64.16 1iyy n SER 37 CO 0.00 0.00 0.00 0.00 -0.16 0.00 0.00 175.04 174.88 1iyy n TYR 38 N -0.44 0.00 -2.38 7.33 4.19 -1.26 -4.74 117.16 119.86 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 0.00 0.00 -0.03 0.00 0.49 0.00 0.00 39.34 39.80 1iyy n TYR 38 CO 0.00 0.00 0.00 -1.25 0.91 0.00 0.00 176.86 176.52 1iyy s PRO 39 N 0.00 3.04 0.10 2.98 0.04 -1.25 -4.56 135.00 135.35 1iyy s PRO 39 Ca 0.00 0.10 -0.01 0.00 0.04 0.00 0.00 61.00 61.12 1iyy s PRO 39 Cb 0.00 -4.23 -0.04 0.00 0.04 0.00 0.00 34.50 30.27 1iyy s PRO 39 CO 0.00 -2.29 0.04 -1.01 0.04 0.00 0.00 177.00 173.78 1iyy s HIS 40 N 6.74 0.72 0.76 0.56 0.09 -1.19 -4.82 115.29 118.14 1iyy s HIS 40 Ca 0.47 -1.16 -0.15 0.00 -0.00 0.00 0.00 55.06 54.22 1iyy s HIS 40 Cb -0.10 -0.43 0.04 0.00 -0.00 0.00 0.00 32.58 32.09 1iyy s HIS 40 CO 0.18 -0.48 1.08 0.36 -0.00 0.00 0.00 174.74 175.88 1iyy n LYS 41 N -0.03 0.42 -4.10 1.40 -0.00 -1.26 -0.56 118.16 114.03 1iyy n LYS 41 Ca -0.09 0.21 -0.11 0.00 -0.00 0.00 0.00 58.31 58.32 1iyy n LYS 41 Cb 0.63 -2.33 -0.11 0.00 -0.00 0.00 0.00 35.03 33.22 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 -1.91 0.71 0.00 5.58 6.14 -1.11 -4.48 117.35 122.28 1iyy s TYR 42 Ca 0.74 -0.74 0.00 0.00 0.64 0.00 0.00 57.07 57.71 1iyy s TYR 42 Cb -0.32 -0.43 0.00 0.00 0.42 0.00 0.00 41.96 41.63 1iyy s TYR 42 CO 0.50 -0.15 0.00 0.09 0.64 0.00 0.00 175.55 176.62 1iyy n ASN 43 N 0.71 0.00 0.00 4.32 4.13 -1.26 -3.60 115.26 119.56 1iyy n ASN 43 Ca -0.18 0.00 0.00 0.00 1.68 0.00 0.00 54.58 56.08 1iyy n ASN 43 Cb 0.58 0.00 0.00 0.00 -1.54 0.00 0.00 39.78 38.82 1iyy n ASN 43 CO 0.00 0.00 0.00 -3.20 0.28 0.00 0.00 177.26 174.34 1iyy n ASN 44 N -2.20 0.00 0.00 6.41 4.05 -1.26 -4.66 115.26 117.60 1iyy n ASN 44 Ca 0.00 0.00 0.00 0.00 0.45 0.00 0.00 54.58 55.03 1iyy n ASN 44 Cb 0.00 0.00 0.00 0.00 1.23 0.00 0.00 39.78 41.01 1iyy n ASN 44 CO 0.00 0.00 0.00 -1.22 -3.05 0.00 0.00 177.26 172.99 1iyy n TYR 45 N 0.00 0.00 -0.35 1.20 4.01 -1.26 -4.84 117.16 115.92 1iyy n TYR 45 Ca 0.00 0.00 0.05 0.00 -0.16 0.00 0.00 57.90 57.79 1iyy n TYR 45 Cb 0.00 -1.23 0.12 0.00 -0.31 0.00 0.00 39.34 37.92 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 -0.62 -0.11 0.00 -0.72 0.00 -1.26 -4.58 120.64 113.35 1iyy n GLU 46 Ca 0.00 1.50 0.00 0.00 0.00 0.00 0.00 57.16 58.66 1iyy n GLU 46 Cb 0.29 -2.24 0.00 0.00 0.00 0.00 0.00 31.44 29.48 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 -1.58 0.00 3.81 8.31 0.00 -1.26 -5.17 105.19 109.29 1iyy n GLY 47 Ca 0.14 0.00 -0.31 0.00 0.00 0.00 0.00 46.02 45.86 1iyy n GLY 47 CO 0.00 0.00 0.00 0.69 0.00 0.00 0.00 173.32 174.01 1iyy n PHE 48 N 0.00 0.46 0.00 1.61 3.72 -1.26 -5.07 117.46 116.92 1iyy n PHE 48 Ca 0.00 -2.50 0.00 0.00 -0.05 0.00 0.00 57.45 54.90 1iyy n PHE 48 Cb 0.00 -0.39 0.00 0.00 -0.94 0.00 0.00 39.48 38.15 1iyy n PHE 48 CO 0.00 0.00 0.00 -0.25 -0.05 0.00 0.00 176.76 176.46 1iyy n ASP 49 N -1.53 2.55 -1.13 4.37 8.00 -1.26 -5.00 116.55 122.55 1iyy n ASP 49 Ca -0.13 0.00 0.15 0.00 0.71 0.00 0.00 54.79 55.52 1iyy n ASP 49 Cb 0.65 0.15 -0.04 0.00 -0.02 0.00 0.00 41.12 41.86 1iyy n ASP 49 CO 0.00 0.00 0.00 0.49 -0.39 0.00 0.00 177.20 177.30 1iyy n PHE 50 N -1.68 -2.81 -2.04 1.24 3.72 -1.26 -4.74 117.46 109.89 1iyy n PHE 50 Ca 0.00 1.40 0.01 0.00 -0.05 0.00 0.00 57.45 58.81 1iyy n PHE 50 Cb 0.28 -2.55 0.00 0.00 -0.94 0.00 0.00 39.48 36.27 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 -4.34 0.13 0.00 4.37 3.41 -1.26 -4.99 113.62 110.94 1iyy n SER 51 Ca 0.00 -2.01 0.00 0.00 -0.26 0.00 0.00 58.87 56.60 1iyy n SER 51 Cb 0.63 -0.21 0.00 0.00 -0.26 0.00 0.00 64.21 64.37 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 0.03 0.00 -3.20 -3.33 0.31 -1.26 -5.11 118.33 105.78 1iyy n VAL 52 Ca 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 64.34 64.34 1iyy n VAL 52 Cb 0.75 -0.29 0.00 0.00 -0.91 0.00 0.00 33.84 33.39 1iyy n VAL 52 CO 0.00 0.00 0.00 -1.20 -1.32 0.00 0.00 176.83 174.31 1iyy n SER 53 N 0.00 0.00 -0.05 4.52 7.64 -1.26 -5.06 113.62 119.41 1iyy n SER 53 Ca 0.00 -0.88 -0.13 0.00 1.01 0.00 0.00 58.87 58.87 1iyy n SER 53 Cb 0.00 0.00 -0.12 0.00 -1.01 0.00 0.00 64.21 63.08 1iyy n SER 53 CO 0.00 0.00 0.00 0.28 -3.01 0.00 0.00 175.04 172.31 1iyy h SER 54 N 0.00 -0.01 -1.14 6.43 0.02 -2.00 -3.41 113.55 113.44 1iyy h SER 54 Ca 0.00 -0.82 -0.42 0.00 -0.84 0.00 0.00 61.79 59.71 1iyy h SER 54 Cb 0.00 0.00 -0.06 0.00 0.14 0.00 0.00 62.40 62.48 1iyy h SER 54 CO 0.00 0.85 1.04 -2.16 -1.14 0.00 0.00 176.83 175.42 1iyy s PRO 55 N -2.61 2.86 0.00 3.45 0.04 -1.26 -4.84 135.00 132.63 1iyy s PRO 55 Ca -0.17 -0.34 0.00 0.00 0.04 0.00 0.00 61.00 60.53 1iyy s PRO 55 Cb -0.02 -4.96 0.00 0.00 0.04 0.00 0.00 34.50 29.56 1iyy s PRO 55 CO 0.64 -2.90 0.00 0.66 0.04 0.00 0.00 177.00 175.44 1iyy n TYR 56 N 12.20 -2.99 -3.15 0.56 4.01 -1.24 -4.61 117.16 121.95 1iyy n TYR 56 Ca 0.32 0.00 0.04 0.00 -0.16 0.00 0.00 57.90 58.11 1iyy n TYR 56 Cb 0.49 0.00 -0.01 0.00 -0.31 0.00 0.00 39.34 39.51 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 0.55 -1.55 0.26 -0.72 2.02 0.16 -2.75 117.35 115.31 1iyy s TYR 57 Ca 0.00 1.40 -0.30 0.00 -0.37 0.00 0.00 57.07 57.81 1iyy s TYR 57 Cb 0.00 0.45 -0.09 0.00 -0.40 0.00 0.00 41.96 41.92 1iyy s TYR 57 CO 0.00 -0.87 0.99 -1.83 -1.57 0.00 0.00 175.55 172.28 1iyy s GLU 58 N 2.86 4.77 -0.27 -0.62 -1.05 0.27 -2.83 118.70 121.84 1iyy s GLU 58 Ca 0.16 1.59 -0.22 0.00 -0.15 0.00 0.00 54.97 56.35 1iyy s GLU 58 Cb -0.13 -3.22 0.08 0.00 -0.44 0.00 0.00 34.13 30.41 1iyy s GLU 58 CO -0.22 0.40 0.72 -0.46 0.95 0.00 0.00 175.26 176.66 1iyy s TRP 59 N -1.20 -0.86 0.45 4.83 -0.11 -1.24 -3.17 118.94 117.66 1iyy s TRP 59 Ca 0.43 1.96 -0.23 0.00 1.22 0.00 0.00 56.10 59.47 1iyy s TRP 59 Cb -0.28 0.38 -0.07 0.00 -1.50 0.00 0.00 33.47 32.00 1iyy s TRP 59 CO 0.35 -0.42 1.18 -1.25 -4.62 0.00 0.00 176.95 172.19 1iyy s PRO 60 N 0.75 3.77 -0.16 5.86 0.04 -1.26 -3.43 135.00 140.57 1iyy s PRO 60 Ca -0.03 1.83 -0.03 0.00 0.04 0.00 0.00 61.00 62.81 1iyy s PRO 60 Cb -0.05 -2.45 -0.02 0.00 0.04 0.00 0.00 34.50 32.02 1iyy s PRO 60 CO -0.05 -0.56 -0.06 -1.50 0.04 0.00 0.00 177.00 174.86 1iyy s ILE 61 N -1.50 3.58 0.24 0.56 1.10 -1.17 -4.79 121.20 119.23 1iyy s ILE 61 Ca 0.63 -0.46 0.08 0.00 -0.51 0.00 0.00 60.65 60.39 1iyy s ILE 61 Cb -0.30 -2.56 -0.05 0.00 0.15 0.00 0.00 42.46 39.70 1iyy s ILE 61 CO 0.37 0.49 -0.13 -0.76 -2.11 0.00 0.00 174.94 172.79 1iyy s LEU 62 N 0.52 2.55 0.00 8.50 1.43 -1.26 -4.75 118.68 125.68 1iyy s LEU 62 Ca -0.05 -1.07 0.00 0.00 -1.03 0.00 0.00 54.13 51.98 1iyy s LEU 62 Cb -0.15 -0.76 0.00 0.00 0.03 0.00 0.00 46.19 45.31 1iyy s LEU 62 CO 0.03 -0.17 0.45 -1.20 0.23 0.00 0.00 176.35 175.69 1iyy n SER 63 N -0.49 0.52 0.00 2.29 7.64 -1.26 -4.83 113.62 117.48 1iyy n SER 63 Ca -0.07 -1.19 0.00 0.00 1.01 0.00 0.00 58.87 58.62 1iyy n SER 63 Cb 0.61 0.00 0.00 0.00 -1.01 0.00 0.00 64.21 63.81 1iyy n SER 63 CO 0.00 0.00 0.00 -1.20 -3.01 0.00 0.00 175.04 170.83 1iyy n SER 64 N -0.09 0.00 0.00 6.43 7.64 -1.26 -4.96 113.62 121.38 1iyy n SER 64 Ca 0.00 0.00 0.00 0.00 1.01 0.00 0.00 58.87 59.88 1iyy n SER 64 Cb 0.31 -0.35 0.00 0.00 -1.01 0.00 0.00 64.21 63.16 1iyy n SER 64 CO 0.00 0.00 0.00 0.61 -3.01 0.00 0.00 175.04 172.64 1iyy n GLY 65 N 1.97 0.68 0.00 0.23 0.00 -1.26 -5.04 105.19 101.77 1iyy n GLY 65 Ca 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46.02 46.02 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 0.00 -4.08 1.61 2.03 -1.26 -5.13 116.55 109.72 1iyy n ASP 66 Ca 0.00 0.00 -0.10 0.00 0.52 0.00 0.00 54.79 55.21 1iyy n ASP 66 Cb 0.00 0.00 -0.11 0.00 -0.72 0.00 0.00 41.12 40.29 1iyy n ASP 66 CO 0.00 0.00 0.00 -0.69 -1.92 0.00 0.00 177.20 174.59 1iyy s VAL 67 N 0.00 0.39 -0.24 5.18 1.01 -1.26 -4.82 120.40 120.65 1iyy s VAL 67 Ca 0.00 -1.47 -0.29 0.00 0.00 0.00 0.00 61.98 60.22 1iyy s VAL 67 Cb 0.00 -1.07 -0.02 0.00 0.00 0.00 0.00 36.38 35.29 1iyy s VAL 67 CO 0.00 -0.72 1.52 -0.47 0.00 0.00 0.00 175.10 175.43 1iyy s TYR 68 N -2.71 2.29 0.00 5.22 5.04 -1.26 -4.60 117.35 121.32 1iyy s TYR 68 Ca -0.01 0.64 0.00 0.00 -2.44 0.00 0.00 57.07 55.26 1iyy s TYR 68 Cb -0.01 -3.95 0.00 0.00 0.35 0.00 0.00 41.96 38.35 1iyy s TYR 68 CO -0.04 -2.56 0.00 0.45 -1.34 0.00 0.00 175.55 172.05 1iyy n SER 69 N 8.16 0.00 0.18 4.32 2.88 -1.26 -4.55 113.62 123.35 1iyy n SER 69 Ca 0.17 0.00 0.16 0.00 -1.33 0.00 0.00 58.87 57.87 1iyy n SER 69 Cb 0.46 0.11 0.77 0.00 -0.75 0.00 0.00 64.21 64.79 1iyy n SER 69 CO 0.00 0.00 0.00 1.23 -1.23 0.00 0.00 175.04 175.04 1iyy h GLY 70 N 0.00 0.00 0.00 0.46 0.00 -2.06 -3.47 103.07 97.99 1iyy h GLY 70 Ca 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47.33 47.33 1iyy h GLY 70 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 176.54 177.15 1iyy n GLY 71 N -1.48 -1.69 3.41 4.60 0.00 -1.26 -5.03 105.19 103.74 1iyy n GLY 71 Ca 0.02 -2.05 -0.21 0.00 0.00 0.00 0.00 46.02 43.79 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 -6.21 -3.02 1.61 3.41 -1.26 -5.01 113.62 103.15 1iyy n SER 72 Ca 0.00 -0.79 0.00 0.00 -0.26 0.00 0.00 58.87 57.82 1iyy n SER 72 Cb 0.00 -4.47 0.00 0.00 -0.26 0.00 0.00 64.21 59.48 1iyy n SER 72 CO 0.00 0.00 0.00 -0.81 -0.16 0.00 0.00 175.04 174.07 1iyy n PRO 73 N -3.49 1.19 0.00 4.33 -0.04 -1.26 -5.00 135.00 130.72 1iyy n PRO 73 Ca -0.08 0.00 0.00 0.00 -0.04 0.00 0.00 63.50 63.38 1iyy n PRO 73 Cb 0.60 0.00 0.00 0.00 -0.04 0.00 0.00 33.50 34.06 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 4.90 -2.13 5.54 0.55 0.00 -1.26 -4.95 105.19 107.84 1iyy n GLY 74 Ca 0.00 -1.83 0.00 0.00 0.00 0.00 0.00 46.02 44.19 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 -2.77 4.61 0.00 -1.18 -4.69 120.51 116.52 1iyy n ALA 75 Ca 0.00 0.00 -0.33 0.00 0.00 0.00 0.00 53.44 53.11 1iyy n ALA 75 Cb 0.00 0.00 -0.13 0.00 0.00 0.00 0.00 19.45 19.32 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 4.10 -0.45 0.00 1.01 -1.26 -0.85 116.67 115.22 1iyy s ASP 76 Ca 0.00 -0.24 0.06 0.00 0.71 0.00 0.00 52.55 53.09 1iyy s ASP 76 Cb 0.00 -1.24 0.18 0.00 1.01 0.00 0.00 42.92 42.86 1iyy s ASP 76 CO 0.00 0.26 0.60 -0.13 0.21 0.00 0.00 175.17 176.11 1iyy s ARG 77 N -0.22 0.91 0.46 8.23 0.52 -0.94 -3.04 118.95 124.88 1iyy s ARG 77 Ca 0.01 -0.89 -0.20 0.00 -0.52 0.00 0.00 55.73 54.13 1iyy s ARG 77 Cb -0.13 -0.25 -0.10 0.00 0.52 0.00 0.00 34.95 34.99 1iyy s ARG 77 CO 0.03 -1.27 0.99 0.54 0.02 0.00 0.00 175.30 175.61 1iyy s VAL 78 N 1.18 4.15 0.46 3.52 0.11 -1.22 -3.04 120.40 125.57 1iyy s VAL 78 Ca 0.24 1.31 0.06 0.00 -2.93 0.00 0.00 61.98 60.66 1iyy s VAL 78 Cb -0.03 -3.54 -0.01 0.00 -1.53 0.00 0.00 36.38 31.26 1iyy s VAL 78 CO -0.07 -0.32 0.28 -0.69 -3.33 0.00 0.00 175.10 170.97 1iyy s VAL 79 N -2.14 2.08 0.04 2.04 1.01 -1.12 -3.61 120.40 118.70 1iyy s VAL 79 Ca 0.64 -1.58 -0.03 0.00 0.00 0.00 0.00 61.98 61.01 1iyy s VAL 79 Cb -0.12 -2.66 0.01 0.00 0.00 0.00 0.00 36.38 33.61 1iyy s VAL 79 CO 0.17 0.00 0.14 2.22 0.00 0.00 0.00 175.10 177.63 1iyy n PHE 80 N -1.47 -0.95 0.00 5.22 -1.74 -1.13 -1.55 117.46 115.85 1iyy n PHE 80 Ca -0.02 -0.23 0.00 0.00 -0.56 0.00 0.00 57.45 56.64 1iyy n PHE 80 Cb 0.64 0.12 0.00 0.00 1.52 0.00 0.00 39.48 41.76 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 -0.88 0.00 0.00 5.98 5.15 -1.26 -0.67 115.26 123.58 1iyy n ASN 81 Ca -0.01 0.00 0.00 0.00 -0.60 0.00 0.00 54.58 53.97 1iyy n ASN 81 Cb 0.09 0.00 0.00 0.00 -0.53 0.00 0.00 39.78 39.34 1iyy n ASN 81 CO 0.00 0.00 0.00 -0.62 1.40 0.00 0.00 177.26 178.04 1iyy n GLU 82 N -0.69 0.00 -0.73 1.20 1.02 -1.26 -4.69 120.64 115.49 1iyy n GLU 82 Ca 0.00 0.00 0.04 0.00 -0.02 0.00 0.00 57.16 57.18 1iyy n GLU 82 Cb 0.00 -0.03 0.08 0.00 -0.02 0.00 0.00 31.44 31.47 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 1.13 -1.54 1.62 2.85 -1.26 -4.95 115.26 113.11 1iyy n ASN 83 Ca 0.00 -2.62 -0.19 0.00 -0.11 0.00 0.00 54.58 51.67 1iyy n ASN 83 Cb 0.01 -0.35 -0.07 0.00 1.24 0.00 0.00 39.78 40.62 1iyy n ASN 83 CO 0.00 0.00 0.00 0.59 -2.11 0.00 0.00 177.26 175.74 1iyy n ASN 84 N -0.38 -5.25 -0.51 1.20 5.03 -1.26 -4.78 115.26 109.30 1iyy n ASN 84 Ca 0.09 0.38 0.44 0.00 0.87 0.00 0.00 54.58 56.36 1iyy n ASN 84 Cb 0.82 -4.37 0.78 0.00 -1.02 0.00 0.00 39.78 35.99 1iyy n ASN 84 CO 0.00 0.00 0.00 1.56 -1.83 0.00 0.00 177.26 176.99 1iyy h GLN 85 N 0.00 0.01 -1.95 3.52 4.20 -1.93 -3.46 115.11 115.50 1iyy h GLN 85 Ca -0.39 -0.00 0.00 0.00 0.06 0.00 0.00 58.65 58.32 1iyy h GLN 85 Cb 1.23 -0.00 0.00 0.00 0.30 0.00 0.00 27.48 29.01 1iyy h GLN 85 CO 0.55 0.00 0.00 -0.11 -0.67 0.00 0.00 178.83 178.60 1iyy n LEU 86 N -4.08 -1.48 0.09 1.46 -0.00 -1.26 -4.96 117.00 106.76 1iyy n LEU 86 Ca 0.35 0.00 -0.12 0.00 -0.00 0.00 0.00 56.01 56.24 1iyy n LEU 86 Cb 1.62 -0.74 -0.12 0.00 -0.00 0.00 0.00 43.42 44.19 1iyy n LEU 86 CO 0.42 0.00 0.05 0.00 -0.00 0.00 0.00 177.39 177.86 1iyy h ALA 87 N 0.00 0.23 0.00 1.96 0.00 -1.60 -3.45 119.26 116.40 1iyy h ALA 87 Ca 0.00 -0.87 0.00 0.00 0.00 0.00 0.00 54.91 54.04 1iyy h ALA 87 Cb 0.00 -0.05 0.00 0.00 0.00 0.00 0.00 17.79 17.74 1iyy h ALA 87 CO 0.00 1.04 0.00 0.41 0.00 0.00 0.00 179.25 180.70 1iyy n GLY 88 N 1.38 4.83 3.65 0.00 0.00 -1.26 -4.72 105.19 109.08 1iyy n GLY 88 Ca -0.05 -1.10 -0.43 0.00 0.00 0.00 0.00 46.02 44.44 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 -1.53 4.65 0.57 1.61 1.01 -1.26 -2.79 120.40 122.65 1iyy s VAL 89 Ca 0.00 1.89 0.08 0.00 0.00 0.00 0.00 61.98 63.94 1iyy s VAL 89 Cb 0.00 -4.32 0.07 0.00 0.00 0.00 0.00 36.38 32.13 1iyy s VAL 89 CO 0.00 -0.26 0.63 0.27 0.00 0.00 0.00 175.10 175.74 1iyy s ILE 90 N 3.30 1.87 -0.01 2.22 -4.36 -1.17 -1.13 121.20 121.90 1iyy s ILE 90 Ca 0.43 -1.22 0.01 0.00 -0.26 0.00 0.00 60.65 59.61 1iyy s ILE 90 Cb -0.14 -2.09 0.01 0.00 1.25 0.00 0.00 42.46 41.49 1iyy s ILE 90 CO 0.09 0.00 -0.01 0.28 0.24 0.00 0.00 174.94 175.54 1iyy s THR 91 N -2.73 0.18 -1.42 8.37 -1.32 -0.96 -2.22 115.64 115.54 1iyy s THR 91 Ca 0.49 -0.01 -0.08 0.00 -1.21 0.00 0.00 61.69 60.88 1iyy s THR 91 Cb -0.04 -0.21 0.06 0.00 -1.51 0.00 0.00 72.50 70.79 1iyy s THR 91 CO 0.31 0.10 2.47 1.41 -2.21 0.00 0.00 174.62 176.70 1iyy n HIS 92 N 3.54 2.67 -1.40 9.09 8.25 -0.03 -3.18 115.22 134.15 1iyy n HIS 92 Ca -0.19 -2.91 -0.01 0.00 -0.26 0.00 0.00 57.72 54.35 1iyy n HIS 92 Cb 0.55 -2.11 -0.01 0.00 1.12 0.00 0.00 29.99 29.54 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 2.80 0.00 -0.13 1.59 5.66 -0.76 -3.11 114.28 120.34 1iyy n THR 93 Ca 0.63 0.00 0.03 0.00 -3.05 0.00 0.00 64.05 61.66 1iyy n THR 93 Cb 0.27 0.05 0.07 0.00 -1.55 0.00 0.00 70.33 69.17 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 3.00 1.60 1.09 0.00 -0.83 -4.95 105.19 105.11 1iyy n GLY 94 Ca -0.03 -0.21 -0.06 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 n ALA 95 N -0.14 -0.42 -1.47 4.61 0.00 -0.88 -4.96 120.51 117.25 1iyy n ALA 95 Ca 0.06 -0.67 -0.60 0.00 0.00 0.00 0.00 53.44 52.22 1iyy n ALA 95 Cb 0.35 0.54 -0.10 0.00 0.00 0.00 0.00 19.45 20.24 1iyy n ALA 95 CO 0.00 0.00 0.00 0.45 0.00 0.00 0.00 177.50 177.95 1iyy n SER 96 N -1.63 1.30 0.00 0.00 2.88 -1.26 -3.09 113.62 111.82 1iyy n SER 96 Ca -0.01 0.83 0.00 0.00 -1.33 0.00 0.00 58.87 58.35 1iyy n SER 96 Cb 0.27 -0.98 0.00 0.00 -0.75 0.00 0.00 64.21 62.75 1iyy n SER 96 CO 0.00 0.00 0.00 0.61 -1.23 0.00 0.00 175.04 174.42 1iyy n GLY 97 N 6.00 1.82 0.71 0.46 0.00 -1.26 -4.17 105.19 108.75 1iyy n GLY 97 Ca 0.43 0.22 0.00 0.00 0.00 0.00 0.00 46.02 46.67 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 4.13 0.00 -1.56 1.61 0.23 -1.18 -4.51 115.26 113.98 1iyy n ASN 98 Ca 0.00 0.00 0.08 0.00 -0.53 0.00 0.00 54.58 54.13 1iyy n ASN 98 Cb 0.00 0.00 -0.05 0.00 -2.08 0.00 0.00 39.78 37.65 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 -1.55 -8.41 -4.24 0.53 5.03 -1.26 -1.82 115.26 103.54 1iyy n ASN 99 Ca 0.00 1.74 -0.34 0.00 0.87 0.00 0.00 54.58 56.85 1iyy n ASN 99 Cb 0.00 -5.20 -0.14 0.00 -1.02 0.00 0.00 39.78 33.42 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 -4.97 2.95 -0.02 3.10 -0.71 -1.24 -2.99 117.98 114.11 1iyy s PHE 100 Ca 0.00 -1.24 0.06 0.00 -1.04 0.00 0.00 56.93 54.71 1iyy s PHE 100 Cb 0.00 -2.06 -0.01 0.00 -1.21 0.00 0.00 43.02 39.74 1iyy s PHE 100 CO 0.00 -0.65 -0.19 0.14 -1.34 0.00 0.00 175.22 173.18 1iyy s VAL 101 N 1.40 1.49 0.22 -2.49 -7.23 -1.19 -4.73 120.40 107.87 1iyy s VAL 101 Ca 0.04 -0.80 -0.28 0.00 -1.81 0.00 0.00 61.98 59.13 1iyy s VAL 101 Cb -0.15 -1.24 -0.16 0.00 0.56 0.00 0.00 36.38 35.39 1iyy s VAL 101 CO -0.06 0.42 0.61 -1.84 -0.31 0.00 0.00 175.10 173.92 1iyy n GLU 102 N 2.63 0.25 -1.54 4.82 -0.00 -1.26 -2.27 120.64 123.27 1iyy n GLU 102 Ca -0.15 0.09 -0.45 0.00 -0.00 0.00 0.00 57.16 56.64 1iyy n GLU 102 Cb 0.53 -1.15 -0.05 0.00 -0.00 0.00 0.00 31.44 30.77 1iyy n GLU 102 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.13 177.13