#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1iyy h ASP 3 N 7.64 0.41 -1.61 0.00 3.58 -1.85 -3.41 116.42 121.18 1iyy h ASP 3 Ca -0.14 -0.87 -0.48 0.00 0.42 0.00 0.00 57.03 55.96 1iyy h ASP 3 Cb 1.15 -0.13 -0.06 0.00 1.72 0.00 0.00 39.33 42.01 1iyy h ASP 3 CO -0.01 1.24 1.16 -0.31 -2.88 0.00 0.00 179.24 178.44 1iyy s TYR 4 N -2.75 2.00 -0.88 0.28 2.02 0.29 -4.87 117.35 113.44 1iyy s TYR 4 Ca -0.14 0.26 0.01 0.00 -0.37 0.00 0.00 57.07 56.82 1iyy s TYR 4 Cb 0.01 -4.32 0.29 0.00 -0.40 0.00 0.00 41.96 37.55 1iyy s TYR 4 CO 0.80 -2.05 1.24 2.41 -1.57 0.00 0.00 175.55 176.38 1iyy n THR 5 N 7.11 4.26 -2.56 -0.71 -1.04 -1.26 -1.80 114.28 118.29 1iyy n THR 5 Ca 0.23 -5.68 -0.30 0.00 -2.04 0.00 0.00 64.05 56.26 1iyy n THR 5 Cb 0.50 -1.94 -0.02 0.00 -1.82 0.00 0.00 70.33 67.05 1iyy n THR 5 CO 0.00 0.00 0.00 0.00 -0.64 0.00 0.00 175.07 174.43 1iyy n GLY 7 N -1.79 1.48 2.80 0.00 0.00 -1.26 -1.70 105.19 104.72 1iyy n GLY 7 Ca 0.03 0.61 -0.01 0.00 0.00 0.00 0.00 46.02 46.65 1iyy n GLY 7 CO 0.00 0.00 0.00 -1.14 0.00 0.00 0.00 173.32 172.18 1iyy n SER 8 N 5.47 1.17 -4.35 1.61 3.41 -1.26 -5.09 113.62 114.58 1iyy n SER 8 Ca 0.00 -2.12 -0.31 0.00 -0.26 0.00 0.00 58.87 56.17 1iyy n SER 8 Cb 0.00 -0.33 -0.15 0.00 -0.26 0.00 0.00 64.21 63.46 1iyy n SER 8 CO 0.00 0.00 0.00 0.20 -0.16 0.00 0.00 175.04 175.08 1iyy s ASN 9 N -3.40 3.25 -1.29 4.04 -0.87 -0.69 -5.04 114.94 110.94 1iyy s ASN 9 Ca 0.25 -0.43 -0.08 0.00 -1.57 0.00 0.00 52.86 51.03 1iyy s ASN 9 Cb 0.35 -0.43 0.15 0.00 -0.02 0.00 0.00 41.25 41.31 1iyy s ASN 9 CO -0.04 0.32 2.03 0.00 -2.57 0.00 0.00 177.10 176.84 1iyy s TYR 11 N -0.16 2.95 0.25 0.00 2.02 -0.75 -4.64 117.35 117.01 1iyy s TYR 11 Ca 0.44 1.01 -0.13 0.00 -0.37 0.00 0.00 57.07 58.02 1iyy s TYR 11 Cb 0.12 -3.89 -0.08 0.00 -0.40 0.00 0.00 41.96 37.71 1iyy s TYR 11 CO -0.02 -1.14 0.62 -1.54 -1.57 0.00 0.00 175.55 171.90 1iyy s SER 12 N 2.15 6.74 0.22 2.29 1.04 -1.26 -0.55 113.70 124.33 1iyy s SER 12 Ca 0.49 1.10 0.16 0.00 0.48 0.00 0.00 55.95 58.18 1iyy s SER 12 Cb -0.13 -2.30 0.84 0.00 0.10 0.00 0.00 66.02 64.53 1iyy s SER 12 CO 0.21 -0.08 1.49 -0.24 0.98 0.00 0.00 173.24 175.60 1iyy n SER 13 N 0.00 0.41 -0.03 7.02 2.88 -1.26 -1.28 113.62 121.36 1iyy n SER 13 Ca 0.00 0.68 -0.16 0.00 -1.33 0.00 0.00 58.87 58.06 1iyy n SER 13 Cb 0.52 -0.74 -0.14 0.00 -0.75 0.00 0.00 64.21 63.11 1iyy n SER 13 CO 0.00 0.00 0.00 -1.20 -1.23 0.00 0.00 175.04 172.61 1iyy n SER 14 N -2.04 1.58 0.11 -3.46 7.64 -1.26 -3.83 113.62 112.36 1iyy n SER 14 Ca -0.01 0.18 -0.03 0.00 1.01 0.00 0.00 58.87 60.02 1iyy n SER 14 Cb 0.05 -0.41 0.09 0.00 -1.01 0.00 0.00 64.21 62.93 1iyy n SER 14 CO 0.00 0.00 0.00 0.44 -3.01 0.00 0.00 175.04 172.47 1iyy h ASP 15 N 0.03 0.05 0.01 6.43 5.19 -1.70 -2.84 116.42 123.60 1iyy h ASP 15 Ca -0.43 -0.04 -0.03 0.00 -0.62 0.00 0.00 57.03 55.92 1iyy h ASP 15 Cb 2.03 -0.02 -0.01 0.00 0.18 0.00 0.00 39.33 41.51 1iyy h ASP 15 CO 0.05 0.75 -0.06 0.58 -3.12 0.00 0.00 179.24 177.44 1iyy h VAL 16 N 0.03 1.10 -0.52 -1.35 2.07 -1.34 -2.39 116.25 113.86 1iyy h VAL 16 Ca -0.01 -0.44 0.03 0.00 0.82 0.00 0.00 66.70 67.09 1iyy h VAL 16 Cb 1.27 1.10 -0.04 0.00 -1.52 0.00 0.00 31.29 32.10 1iyy h VAL 16 CO 0.10 0.14 0.31 -1.28 0.02 0.00 0.00 177.57 176.85 1iyy h SER 17 N 0.13 0.49 0.15 0.57 0.87 -1.60 1.25 113.55 115.41 1iyy h SER 17 Ca 0.03 0.01 -0.01 0.00 -1.23 0.00 0.00 61.79 60.59 1iyy h SER 17 Cb 0.20 -0.10 0.00 0.00 -0.44 0.00 0.00 62.40 62.07 1iyy h SER 17 CO 0.01 0.34 -0.07 0.74 -0.53 0.00 0.00 176.83 177.32 1iyy h THR 18 N 0.61 0.98 0.00 2.23 2.02 -1.55 0.22 112.91 117.42 1iyy h THR 18 Ca 0.21 -0.60 0.00 0.00 0.77 0.00 0.00 66.41 66.80 1iyy h THR 18 Cb 0.03 1.35 0.00 0.00 -1.74 0.00 0.00 68.15 67.79 1iyy h THR 18 CO -0.10 0.14 0.00 0.00 0.37 0.00 0.00 175.52 175.93 1iyy n ALA 19 N -2.33 2.09 0.41 6.16 0.00 -1.07 -2.05 120.51 123.72 1iyy n ALA 19 Ca -0.09 -0.10 0.11 0.00 0.00 0.00 0.00 53.44 53.36 1iyy n ALA 19 Cb 0.20 -1.35 -0.14 0.00 0.00 0.00 0.00 19.45 18.16 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 -1.33 0.39 0.10 0.00 -0.06 0.43 -3.97 117.38 112.93 1iyy n GLN 20 Ca 0.09 -0.11 0.12 0.00 -2.00 0.00 0.00 57.00 55.10 1iyy n GLN 20 Cb 0.19 -1.52 0.09 0.00 -4.06 0.00 0.00 30.24 24.94 1iyy n GLN 20 CO 0.00 0.00 0.00 0.00 -0.20 0.00 0.00 177.06 176.86 1iyy h ALA 21 N 2.41 0.58 0.15 1.69 0.00 0.03 -3.30 119.26 120.82 1iyy h ALA 21 Ca 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 54.91 54.90 1iyy h ALA 21 Cb 0.79 0.00 0.00 0.00 0.00 0.00 0.00 17.79 18.58 1iyy h ALA 21 CO 0.00 0.00 -0.07 0.00 0.00 0.00 0.00 179.25 179.18 1iyy h ALA 22 N 2.23 -0.21 -0.96 0.00 0.00 -1.63 -1.61 119.26 117.07 1iyy h ALA 22 Ca 0.00 -0.13 0.28 0.00 0.00 0.00 0.00 54.91 55.06 1iyy h ALA 22 Cb 0.89 0.08 -0.04 0.00 0.00 0.00 0.00 17.79 18.72 1iyy h ALA 22 CO 0.00 -0.21 0.79 0.78 0.00 0.00 0.00 179.25 180.61 1iyy h GLY 23 N -1.01 0.00 0.31 0.00 0.00 -1.72 0.17 103.07 100.82 1iyy h GLY 23 Ca -0.02 0.00 -0.05 0.00 0.00 0.00 0.00 47.33 47.26 1iyy h GLY 23 CO 0.03 0.00 -0.19 -1.82 0.00 0.00 0.00 176.54 174.56 1iyy h TYR 24 N 0.00 0.17 -0.94 5.60 3.20 -1.62 -2.42 116.97 120.95 1iyy h TYR 24 Ca 0.46 -0.10 0.12 0.00 3.14 0.00 0.00 58.73 62.35 1iyy h TYR 24 Cb 2.04 -0.01 -0.09 0.00 1.54 0.00 0.00 36.73 40.21 1iyy h TYR 24 CO 0.00 0.96 0.56 0.37 -1.64 0.00 0.00 178.16 178.42 1iyy h GLN 25 N -0.68 0.85 -0.41 1.82 4.15 0.32 0.22 115.11 121.38 1iyy h GLN 25 Ca -0.03 -0.05 -0.06 0.00 0.77 0.00 0.00 58.65 59.28 1iyy h GLN 25 Cb 1.03 -0.19 -0.02 0.00 0.21 0.00 0.00 27.48 28.51 1iyy h GLN 25 CO 0.04 0.56 0.03 1.25 -1.93 0.00 0.00 178.83 178.77 1iyy h LEU 26 N 0.87 0.69 -1.48 -2.39 7.12 -1.35 -1.00 115.31 117.77 1iyy h LEU 26 Ca 0.48 -0.29 0.00 0.00 0.13 0.00 0.00 57.88 58.20 1iyy h LEU 26 Cb 0.52 -0.18 0.00 0.00 -0.53 0.00 0.00 40.66 40.47 1iyy h LEU 26 CO -0.29 0.81 0.00 -0.74 -0.13 0.00 0.00 178.44 178.09 1iyy h HIS 27 N 0.54 0.00 -0.51 1.25 2.76 -0.50 -1.88 115.15 116.81 1iyy h HIS 27 Ca 0.12 0.00 0.00 0.00 -2.20 0.00 0.00 60.37 58.29 1iyy h HIS 27 Cb 0.44 0.00 0.00 0.00 1.55 0.00 0.00 27.41 29.40 1iyy h HIS 27 CO 0.03 0.00 0.00 -1.91 -1.30 0.00 0.00 177.93 174.75 1iyy n GLU 28 N -2.75 2.93 0.00 5.26 4.07 0.57 -4.28 120.64 126.44 1iyy n GLU 28 Ca 0.00 -2.41 0.00 0.00 -0.06 0.00 0.00 57.16 54.69 1iyy n GLU 28 Cb 0.22 -1.48 0.00 0.00 -0.06 0.00 0.00 31.44 30.12 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 0.92 0.85 -1.62 4.31 -0.08 -0.45 -4.97 116.55 115.50 1iyy n ASP 29 Ca 0.18 -0.99 -0.20 0.00 -1.51 0.00 0.00 54.79 52.28 1iyy n ASP 29 Cb 0.58 0.02 -0.08 0.00 2.34 0.00 0.00 41.12 43.98 1iyy n ASP 29 CO 0.00 0.00 0.00 0.61 0.12 0.00 0.00 177.20 177.93 1iyy n GLY 30 N 0.02 1.68 0.00 0.27 0.00 -1.10 -4.95 105.19 101.11 1iyy n GLY 30 Ca 0.00 -0.05 0.00 0.00 0.00 0.00 0.00 46.02 45.97 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 -2.47 1.72 -4.09 1.61 1.02 -1.21 -5.10 120.64 112.12 1iyy n GLU 31 Ca -0.20 0.00 -0.12 0.00 -0.02 0.00 0.00 57.16 56.81 1iyy n GLU 31 Cb 0.66 0.00 -0.06 0.00 -0.02 0.00 0.00 31.44 32.02 1iyy n GLU 31 CO 0.00 0.00 0.00 0.99 1.18 0.00 0.00 177.13 179.30 1iyy s THR 32 N 1.10 0.00 0.00 2.62 2.01 -1.26 -4.82 115.64 115.29 1iyy s THR 32 Ca 0.00 -1.64 0.00 0.00 0.31 0.00 0.00 61.69 60.36 1iyy s THR 32 Cb 0.00 -2.45 0.00 0.00 0.01 0.00 0.00 72.50 70.06 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 -0.44 0.00 -1.13 3.82 0.24 -1.26 -4.91 118.33 114.65 1iyy n VAL 33 Ca 0.01 0.00 -0.26 0.00 -2.04 0.00 0.00 64.34 62.05 1iyy n VAL 33 Cb 0.63 0.00 0.13 0.00 -1.47 0.00 0.00 33.84 33.13 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 4.77 0.00 7.63 0.00 -1.23 -4.93 105.19 116.43 1iyy n GLY 34 Ca 0.00 -1.40 0.00 0.00 0.00 0.00 0.00 46.02 44.62 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 -0.93 0.00 0.20 1.61 3.41 -1.26 -4.87 113.62 111.78 1iyy n SER 35 Ca 0.56 0.00 -0.16 0.00 -0.26 0.00 0.00 58.87 59.02 1iyy n SER 35 Cb 1.26 0.00 -0.09 0.00 -0.26 0.00 0.00 64.21 65.12 1iyy n SER 35 CO 0.00 0.00 0.00 0.78 -0.16 0.00 0.00 175.04 175.66 1iyy h ASN 36 N 0.00 -1.35 0.00 4.04 4.21 -1.96 -3.46 115.58 117.06 1iyy h ASN 36 Ca 0.00 0.12 0.00 0.00 1.21 0.00 0.00 56.30 57.63 1iyy h ASN 36 Cb 0.00 0.47 0.00 0.00 -1.12 0.00 0.00 38.32 37.67 1iyy h ASN 36 CO 0.00 -0.57 0.00 -1.54 -1.29 0.00 0.00 177.43 174.03 1iyy n SER 37 N -5.22 0.00 0.07 5.81 3.41 -1.26 -4.79 113.62 111.64 1iyy n SER 37 Ca -0.10 0.00 -0.15 0.00 -0.26 0.00 0.00 58.87 58.37 1iyy n SER 37 Cb 0.40 0.00 -0.14 0.00 -0.26 0.00 0.00 64.21 64.21 1iyy n SER 37 CO 0.00 0.00 0.00 1.88 -0.16 0.00 0.00 175.04 176.76 1iyy h TYR 38 N 0.00 0.38 -3.52 7.33 0.05 -1.93 -3.43 116.97 115.85 1iyy h TYR 38 Ca 0.00 -0.28 -0.56 0.00 0.05 0.00 0.00 58.73 57.95 1iyy h TYR 38 Cb 0.00 -0.02 -0.07 0.00 1.01 0.00 0.00 36.73 37.66 1iyy h TYR 38 CO 0.00 1.27 0.97 -1.25 -1.05 0.00 0.00 178.16 178.10 1iyy s PRO 39 N -2.64 3.64 0.37 4.88 0.04 -1.26 -4.53 135.00 135.50 1iyy s PRO 39 Ca -0.06 0.55 0.04 0.00 0.04 0.00 0.00 61.00 61.58 1iyy s PRO 39 Cb 0.07 -3.96 -0.03 0.00 0.04 0.00 0.00 34.50 30.63 1iyy s PRO 39 CO 0.86 -1.50 0.17 -3.38 0.04 0.00 0.00 177.00 173.19 1iyy s HIS 40 N 4.77 1.74 -0.18 0.56 -3.43 -1.18 -4.87 115.29 112.71 1iyy s HIS 40 Ca 0.49 -1.39 -0.13 0.00 -0.80 0.00 0.00 55.06 53.23 1iyy s HIS 40 Cb -0.08 -0.99 -0.05 0.00 -1.43 0.00 0.00 32.58 30.03 1iyy s HIS 40 CO 0.31 -0.48 0.24 0.21 -2.00 0.00 0.00 174.74 173.01 1iyy s LYS 41 N -3.67 4.23 0.51 -0.38 2.36 -1.26 -0.63 119.74 120.90 1iyy s LYS 41 Ca 0.30 -0.02 0.02 0.00 -2.55 0.00 0.00 55.97 53.73 1iyy s LYS 41 Cb 0.03 -3.43 0.02 0.00 -1.05 0.00 0.00 37.83 33.40 1iyy s LYS 41 CO 0.18 0.24 0.72 -0.47 1.55 0.00 0.00 175.35 177.57 1iyy s TYR 42 N 0.48 2.92 0.00 4.03 5.04 -0.23 -4.79 117.35 124.81 1iyy s TYR 42 Ca 0.13 -0.03 0.00 0.00 -2.44 0.00 0.00 57.07 54.74 1iyy s TYR 42 Cb -0.12 -2.60 0.00 0.00 0.35 0.00 0.00 41.96 39.58 1iyy s TYR 42 CO 0.02 -0.70 0.79 0.27 -1.34 0.00 0.00 175.55 174.59 1iyy n ASN 43 N -2.21 0.00 -2.27 4.32 2.04 -1.26 -3.87 115.26 112.01 1iyy n ASN 43 Ca 0.07 -1.62 -0.01 0.00 -0.44 0.00 0.00 54.58 52.58 1iyy n ASN 43 Cb 0.59 -0.12 -0.01 0.00 -2.53 0.00 0.00 39.78 37.71 1iyy n ASN 43 CO 0.00 0.00 0.00 0.59 -0.44 0.00 0.00 177.26 177.41 1iyy n ASN 44 N 0.00 -7.62 -0.12 0.53 3.02 -1.26 -4.95 115.26 104.85 1iyy n ASN 44 Ca 0.00 1.63 0.03 0.00 -0.03 0.00 0.00 54.58 56.21 1iyy n ASN 44 Cb 0.62 -4.86 -0.00 0.00 -0.61 0.00 0.00 39.78 34.93 1iyy n ASN 44 CO 0.00 0.00 0.00 -1.22 -2.62 0.00 0.00 177.26 173.42 1iyy n TYR 45 N 1.65 0.00 -0.05 3.10 4.02 -1.26 -4.63 117.16 119.99 1iyy n TYR 45 Ca -0.06 0.00 -0.06 0.00 -0.01 0.00 0.00 57.90 57.77 1iyy n TYR 45 Cb 0.09 0.00 -0.07 0.00 -0.02 0.00 0.00 39.34 39.35 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 -0.38 1.64 0.00 -0.72 2.13 -1.26 -5.02 120.64 117.04 1iyy n GLU 46 Ca 0.02 0.02 0.00 0.00 0.66 0.00 0.00 57.16 57.87 1iyy n GLU 46 Cb 0.12 -1.24 0.00 0.00 0.27 0.00 0.00 31.44 30.59 1iyy n GLU 46 CO 0.00 0.00 0.00 0.41 -0.41 0.00 0.00 177.13 177.13 1iyy n GLY 47 N 2.62 1.97 0.00 8.31 0.00 -1.26 -5.12 105.19 111.71 1iyy n GLY 47 Ca -0.17 0.00 0.00 0.00 0.00 0.00 0.00 46.02 45.85 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 -0.28 -1.94 0.00 1.61 3.72 -1.26 -5.01 117.46 114.30 1iyy n PHE 48 Ca 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 57.45 57.40 1iyy n PHE 48 Cb 0.00 0.00 0.00 0.00 -0.94 0.00 0.00 39.48 38.54 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 -2.45 0.11 -1.17 4.37 8.00 -1.26 -5.11 116.55 119.04 1iyy n ASP 49 Ca 0.00 0.00 0.16 0.00 0.71 0.00 0.00 54.79 55.66 1iyy n ASP 49 Cb 0.00 0.00 -0.04 0.00 -0.02 0.00 0.00 41.12 41.06 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 -1.95 -2.95 0.13 1.24 3.72 -1.26 -4.55 117.46 111.86 1iyy n PHE 50 Ca 0.00 1.48 0.11 0.00 -0.05 0.00 0.00 57.45 58.99 1iyy n PHE 50 Cb 0.02 -2.67 -0.16 0.00 -0.94 0.00 0.00 39.48 35.73 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 -3.70 0.15 -3.90 4.37 2.88 -1.09 -4.96 113.62 107.37 1iyy n SER 51 Ca -0.00 -0.14 -0.14 0.00 -1.33 0.00 0.00 58.87 57.26 1iyy n SER 51 Cb 0.53 1.84 0.05 0.00 -0.75 0.00 0.00 64.21 65.89 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 -2.16 0.00 -3.22 2.46 0.31 -1.26 -5.08 118.33 109.39 1iyy n VAL 52 Ca -0.03 -1.23 -0.13 0.00 -0.01 0.00 0.00 64.34 62.94 1iyy n VAL 52 Cb 0.54 -0.78 -0.05 0.00 -0.91 0.00 0.00 33.84 32.64 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 -3.50 0.18 0.06 4.52 0.15 -1.26 -5.06 113.70 108.79 1iyy s SER 53 Ca 0.42 -1.72 -0.16 0.00 0.70 0.00 0.00 55.95 55.19 1iyy s SER 53 Cb -0.03 0.93 0.06 0.00 -1.71 0.00 0.00 66.02 65.27 1iyy s SER 53 CO 0.27 -0.18 0.76 -1.20 1.20 0.00 0.00 173.24 174.09 1iyy n SER 54 N 3.77 -0.98 -4.55 5.45 7.64 -1.26 -5.07 113.62 118.62 1iyy n SER 54 Ca 0.16 -1.39 -0.36 0.00 1.01 0.00 0.00 58.87 58.29 1iyy n SER 54 Cb 0.50 1.56 -0.04 0.00 -1.01 0.00 0.00 64.21 65.23 1iyy n SER 54 CO 0.00 0.00 0.00 -2.16 -3.01 0.00 0.00 175.04 169.87 1iyy s PRO 55 N -2.02 2.74 0.10 1.43 0.04 -1.26 -4.96 135.00 131.08 1iyy s PRO 55 Ca 0.18 0.11 -0.02 0.00 0.04 0.00 0.00 61.00 61.31 1iyy s PRO 55 Cb -0.01 -4.63 0.02 0.00 0.04 0.00 0.00 34.50 29.92 1iyy s PRO 55 CO 0.02 -2.81 0.12 0.66 0.04 0.00 0.00 177.00 175.02 1iyy n TYR 56 N 12.42 -3.63 -3.74 0.56 4.01 -1.25 -4.70 117.16 120.82 1iyy n TYR 56 Ca 0.25 -0.11 -0.14 0.00 -0.16 0.00 0.00 57.90 57.75 1iyy n TYR 56 Cb 0.50 -0.10 -0.09 0.00 -0.31 0.00 0.00 39.34 39.34 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 -1.24 -0.29 0.05 -0.72 1.51 0.63 -1.07 117.35 116.23 1iyy s TYR 57 Ca 0.07 0.55 -0.06 0.00 -1.01 0.00 0.00 57.07 56.62 1iyy s TYR 57 Cb -0.00 0.14 -0.05 0.00 -0.11 0.00 0.00 41.96 41.93 1iyy s TYR 57 CO 0.05 -0.36 0.30 -1.21 -1.11 0.00 0.00 175.55 173.23 1iyy s GLU 58 N -0.89 3.60 -0.27 -0.62 8.01 0.20 -2.77 118.70 125.96 1iyy s GLU 58 Ca -0.10 -0.08 -0.21 0.00 0.01 0.00 0.00 54.97 54.59 1iyy s GLU 58 Cb -0.04 -3.02 0.07 0.00 -4.31 0.00 0.00 34.13 26.83 1iyy s GLU 58 CO 0.04 0.60 0.69 -0.46 0.01 0.00 0.00 175.26 176.13 1iyy s TRP 59 N -1.40 -0.88 0.48 1.61 -0.11 -1.15 -3.09 118.94 114.40 1iyy s TRP 59 Ca 0.32 1.97 -0.21 0.00 1.22 0.00 0.00 56.10 59.39 1iyy s TRP 59 Cb -0.13 0.41 -0.08 0.00 -1.50 0.00 0.00 33.47 32.18 1iyy s TRP 59 CO 0.19 -0.43 1.09 -1.25 -4.62 0.00 0.00 176.95 171.92 1iyy s PRO 60 N 0.91 3.74 0.01 5.86 0.04 -1.26 -2.68 135.00 141.62 1iyy s PRO 60 Ca -0.04 1.52 0.08 0.00 0.04 0.00 0.00 61.00 62.60 1iyy s PRO 60 Cb -0.05 -2.20 -0.02 0.00 0.04 0.00 0.00 34.50 32.27 1iyy s PRO 60 CO -0.08 -0.51 -0.23 -1.50 0.04 0.00 0.00 177.00 174.72 1iyy s ILE 61 N -1.79 1.83 0.03 0.56 1.10 -1.26 -4.77 121.20 116.90 1iyy s ILE 61 Ca 0.66 -1.12 0.00 0.00 -0.51 0.00 0.00 60.65 59.69 1iyy s ILE 61 Cb -0.21 -1.55 -0.00 0.00 0.15 0.00 0.00 42.46 40.85 1iyy s ILE 61 CO 0.26 0.40 0.00 0.18 -2.11 0.00 0.00 174.94 173.67 1iyy n LEU 62 N 2.19 0.00 -2.74 8.50 4.77 -1.26 -4.93 117.00 123.52 1iyy n LEU 62 Ca -0.16 -0.22 -0.28 0.00 -0.03 0.00 0.00 56.01 55.32 1iyy n LEU 62 Cb 0.52 0.04 -0.02 0.00 -2.33 0.00 0.00 43.42 41.63 1iyy n LEU 62 CO 0.23 -0.03 0.27 -1.54 -1.33 0.00 0.00 177.39 174.99 1iyy n SER 63 N -1.26 4.81 0.00 -1.43 3.41 -1.26 -4.67 113.62 113.22 1iyy n SER 63 Ca -0.01 -3.71 0.00 0.00 -0.26 0.00 0.00 58.87 54.89 1iyy n SER 63 Cb 0.04 -0.55 0.00 0.00 -0.26 0.00 0.00 64.21 63.44 1iyy n SER 63 CO 0.00 0.00 0.00 -1.20 -0.16 0.00 0.00 175.04 173.68 1iyy n SER 64 N -0.37 0.00 -0.02 4.04 7.64 -1.26 -5.05 113.62 118.60 1iyy n SER 64 Ca 0.36 0.00 0.00 0.00 1.01 0.00 0.00 58.87 60.24 1iyy n SER 64 Cb 0.51 0.17 0.00 0.00 -1.01 0.00 0.00 64.21 63.88 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 -1.16 1.05 0.56 0.23 0.00 -1.26 -5.01 105.19 99.60 1iyy n GLY 65 Ca 0.00 -0.04 0.08 0.00 0.00 0.00 0.00 46.02 46.07 1iyy n GLY 65 CO 0.00 0.00 0.00 1.22 0.00 0.00 0.00 173.32 174.54 1iyy n ASP 66 N 0.08 3.19 -1.31 1.61 9.92 -1.26 -5.03 116.55 123.75 1iyy n ASP 66 Ca 0.00 -2.86 0.17 0.00 -0.53 0.00 0.00 54.79 51.57 1iyy n ASP 66 Cb 0.03 -0.44 -0.07 0.00 -0.64 0.00 0.00 41.12 40.00 1iyy n ASP 66 CO 0.00 0.00 0.00 0.52 0.13 0.00 0.00 177.20 177.85 1iyy n VAL 67 N -0.68 -0.23 -4.36 2.53 0.31 -1.26 -4.85 118.33 109.79 1iyy n VAL 67 Ca 0.17 0.56 -0.35 0.00 -0.01 0.00 0.00 64.34 64.71 1iyy n VAL 67 Cb 0.72 -1.00 -0.10 0.00 -0.91 0.00 0.00 33.84 32.56 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 -3.43 3.16 0.00 3.52 5.04 -1.26 -4.98 117.35 119.40 1iyy s TYR 68 Ca 0.00 0.17 0.00 0.00 -2.44 0.00 0.00 57.07 54.80 1iyy s TYR 68 Cb 0.00 -1.81 0.00 0.00 0.35 0.00 0.00 41.96 40.50 1iyy s TYR 68 CO 0.00 0.44 0.00 0.43 -1.34 0.00 0.00 175.55 175.08 1iyy n SER 69 N 2.26 4.39 0.00 4.32 7.64 -1.26 -4.58 113.62 126.39 1iyy n SER 69 Ca -0.18 0.00 0.00 0.00 1.01 0.00 0.00 58.87 59.70 1iyy n SER 69 Cb 0.54 0.87 0.00 0.00 -1.01 0.00 0.00 64.21 64.60 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 2.20 3.15 0.00 0.23 0.00 -1.26 -3.53 105.19 105.98 1iyy n GLY 70 Ca 0.00 -0.44 0.00 0.00 0.00 0.00 0.00 46.02 45.58 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 -0.81 0.33 3.65 -0.02 0.00 -1.26 -5.06 105.19 102.02 1iyy n GLY 71 Ca 0.00 -1.20 -0.52 0.00 0.00 0.00 0.00 46.02 44.30 1iyy n GLY 71 CO 0.00 0.00 0.00 1.44 0.00 0.00 0.00 173.32 174.76 1iyy n SER 72 N 0.00 2.84 0.00 1.61 7.64 -1.26 -4.89 113.62 119.57 1iyy n SER 72 Ca 0.00 0.90 0.00 0.00 1.01 0.00 0.00 58.87 60.78 1iyy n SER 72 Cb 0.00 -1.27 0.00 0.00 -1.01 0.00 0.00 64.21 61.93 1iyy n SER 72 CO 0.00 0.00 0.00 -0.81 -3.01 0.00 0.00 175.04 171.22 1iyy n PRO 73 N 6.51 0.00 0.00 1.43 -0.04 -1.26 -4.85 135.00 136.79 1iyy n PRO 73 Ca 0.27 0.22 0.00 0.00 -0.04 0.00 0.00 63.50 63.95 1iyy n PRO 73 Cb 0.23 -0.78 0.00 0.00 -0.04 0.00 0.00 33.50 32.91 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 1.94 -3.02 7.00 0.55 0.00 -1.26 -4.87 105.19 105.53 1iyy n GLY 74 Ca 0.00 -0.25 0.00 0.00 0.00 0.00 0.00 46.02 45.77 1iyy n GLY 74 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1iyy n ALA 75 N -3.00 0.00 -1.33 4.61 0.00 -1.11 -4.46 120.51 115.22 1iyy n ALA 75 Ca 0.00 0.00 -0.41 0.00 0.00 0.00 0.00 53.44 53.03 1iyy n ALA 75 Cb 0.00 0.00 0.01 0.00 0.00 0.00 0.00 19.45 19.46 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 -3.52 -2.55 -2.73 0.00 9.92 -1.26 -1.65 116.55 114.75 1iyy n ASP 76 Ca 0.00 0.78 -0.07 0.00 -0.53 0.00 0.00 54.79 54.97 1iyy n ASP 76 Cb 0.00 -0.94 0.05 0.00 -0.64 0.00 0.00 41.12 39.59 1iyy n ASP 76 CO 0.00 0.00 0.00 -1.14 0.13 0.00 0.00 177.20 176.19 1iyy n ARG 77 N 1.11 0.58 -1.37 -1.24 0.63 0.37 -4.49 116.66 112.24 1iyy n ARG 77 Ca 0.10 -1.45 -0.39 0.00 -0.92 0.00 0.00 57.85 55.19 1iyy n ARG 77 Cb 0.43 -1.11 0.02 0.00 0.45 0.00 0.00 32.46 32.25 1iyy n ARG 77 CO 0.00 0.00 0.00 1.55 -2.51 0.00 0.00 177.63 176.67 1iyy n VAL 78 N 1.72 1.20 -4.63 5.15 3.14 -1.09 -3.06 118.33 120.76 1iyy n VAL 78 Ca 0.08 -0.50 -0.28 0.00 -2.96 0.00 0.00 64.34 60.67 1iyy n VAL 78 Cb 0.65 -0.36 -0.10 0.00 -1.06 0.00 0.00 33.84 32.97 1iyy n VAL 78 CO 0.00 0.00 0.00 0.54 -6.46 0.00 0.00 176.83 170.91 1iyy s VAL 79 N -1.83 1.72 0.00 1.55 0.11 -0.71 -2.91 120.40 118.32 1iyy s VAL 79 Ca 0.63 -2.00 0.00 0.00 -2.93 0.00 0.00 61.98 57.68 1iyy s VAL 79 Cb -0.48 -2.79 0.00 0.00 -1.53 0.00 0.00 36.38 31.58 1iyy s VAL 79 CO 0.60 0.00 0.00 2.22 -3.33 0.00 0.00 175.10 174.59 1iyy n PHE 80 N -1.00 -0.30 0.00 1.54 -1.74 -1.12 -2.84 117.46 112.01 1iyy n PHE 80 Ca -0.08 0.00 0.00 0.00 -0.56 0.00 0.00 57.45 56.81 1iyy n PHE 80 Cb 0.67 0.00 0.00 0.00 1.52 0.00 0.00 39.48 41.67 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 -0.30 0.00 -0.71 5.98 6.94 -1.26 -0.26 115.26 125.64 1iyy n ASN 81 Ca 0.00 0.00 -0.03 0.00 -0.02 0.00 0.00 54.58 54.53 1iyy n ASN 81 Cb 0.00 0.00 -0.03 0.00 -2.36 0.00 0.00 39.78 37.39 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 -1.23 0.00 -0.38 -3.83 0.28 -1.26 -4.68 120.64 109.54 1iyy n GLU 82 Ca 0.00 -0.44 0.00 0.00 -0.16 0.00 0.00 57.16 56.56 1iyy n GLU 82 Cb 0.00 0.23 0.00 0.00 1.43 0.00 0.00 31.44 33.10 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 0.00 -1.93 -1.84 5.03 -1.26 -4.97 115.26 110.29 1iyy n ASN 83 Ca -0.12 -1.53 -0.08 0.00 0.87 0.00 0.00 54.58 53.72 1iyy n ASN 83 Cb 0.57 -0.11 -0.02 0.00 -1.02 0.00 0.00 39.78 39.21 1iyy n ASN 83 CO 0.00 0.00 0.00 -0.46 -1.83 0.00 0.00 177.26 174.97 1iyy n ASN 84 N 0.00 -2.51 0.19 6.41 0.23 -1.26 -4.72 115.26 113.59 1iyy n ASN 84 Ca 0.00 0.26 0.04 0.00 -0.53 0.00 0.00 54.58 54.35 1iyy n ASN 84 Cb 0.61 -2.33 0.35 0.00 -2.08 0.00 0.00 39.78 36.33 1iyy n ASN 84 CO 0.00 0.00 0.00 1.56 -0.93 0.00 0.00 177.26 177.89 1iyy h GLN 85 N 0.00 0.00 -1.00 -3.83 4.20 -1.94 -3.48 115.11 109.05 1iyy h GLN 85 Ca -0.17 0.00 0.00 0.00 0.06 0.00 0.00 58.65 58.54 1iyy h GLN 85 Cb 0.87 0.00 0.00 0.00 0.30 0.00 0.00 27.48 28.65 1iyy h GLN 85 CO 0.23 0.39 0.00 -0.11 -0.67 0.00 0.00 178.83 178.67 1iyy n LEU 86 N -3.73 -1.41 -0.07 1.46 -0.00 -1.26 -4.99 117.00 107.00 1iyy n LEU 86 Ca -0.01 0.00 -0.10 0.00 -0.00 0.00 0.00 56.01 55.90 1iyy n LEU 86 Cb 0.47 -0.71 -0.15 0.00 -0.00 0.00 0.00 43.42 43.04 1iyy n LEU 86 CO 0.37 0.00 -0.94 0.00 -0.00 0.00 0.00 177.39 176.83 1iyy n ALA 87 N 0.88 1.48 0.00 1.96 0.00 -1.13 -4.45 120.51 119.25 1iyy n ALA 87 Ca 0.00 -1.11 0.00 0.00 0.00 0.00 0.00 53.44 52.33 1iyy n ALA 87 Cb 0.00 -0.43 0.00 0.00 0.00 0.00 0.00 19.45 19.02 1iyy n ALA 87 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.50 177.91 1iyy n GLY 88 N 1.71 -0.36 3.06 0.00 0.00 -1.26 -2.66 105.19 105.69 1iyy n GLY 88 Ca -0.28 -0.98 -0.12 0.00 0.00 0.00 0.00 46.02 44.63 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 -3.62 -0.13 0.03 1.61 1.01 -1.26 -1.74 120.40 116.29 1iyy s VAL 89 Ca 0.00 0.17 0.06 0.00 0.00 0.00 0.00 61.98 62.21 1iyy s VAL 89 Cb 0.00 -0.42 -0.03 0.00 0.00 0.00 0.00 36.38 35.93 1iyy s VAL 89 CO 0.00 0.07 -0.14 0.27 0.00 0.00 0.00 175.10 175.30 1iyy s ILE 90 N 1.54 3.09 -0.07 2.22 -0.00 -1.17 -2.11 121.20 124.69 1iyy s ILE 90 Ca -0.07 -1.05 -0.00 0.00 -0.00 0.00 0.00 60.65 59.53 1iyy s ILE 90 Cb -0.11 -2.32 0.02 0.00 -0.00 0.00 0.00 42.46 40.06 1iyy s ILE 90 CO -0.09 0.35 -0.04 0.28 -0.00 0.00 0.00 174.94 175.44 1iyy s THR 91 N -0.95 0.62 -1.18 8.37 -1.32 -1.14 0.14 115.64 120.17 1iyy s THR 91 Ca 0.16 -0.09 -0.20 0.00 -1.21 0.00 0.00 61.69 60.35 1iyy s THR 91 Cb -0.11 -0.68 0.05 0.00 -1.51 0.00 0.00 72.50 70.25 1iyy s THR 91 CO 0.06 0.28 1.64 -1.00 -2.21 0.00 0.00 174.62 173.39 1iyy s HIS 92 N 1.47 2.63 0.00 9.09 3.76 -0.66 -3.39 115.29 128.19 1iyy s HIS 92 Ca -0.02 -1.20 0.00 0.00 -0.15 0.00 0.00 55.06 53.69 1iyy s HIS 92 Cb -0.13 -4.69 0.00 0.00 1.11 0.00 0.00 32.58 28.87 1iyy s HIS 92 CO -0.03 -1.83 0.00 0.25 -0.85 0.00 0.00 174.74 172.27 1iyy n THR 93 N 6.67 0.00 0.00 1.30 -2.24 -0.65 -2.76 114.28 116.60 1iyy n THR 93 Ca 0.43 0.00 0.00 0.00 -2.27 0.00 0.00 64.05 62.21 1iyy n THR 93 Cb 0.48 0.00 0.00 0.00 -2.10 0.00 0.00 70.33 68.71 1iyy n THR 93 CO 0.00 0.00 0.00 0.61 -0.57 0.00 0.00 175.07 175.11 1iyy n GLY 94 N 0.00 2.50 3.04 3.38 0.00 -1.25 -4.94 105.19 107.92 1iyy n GLY 94 Ca 0.00 0.00 -0.34 0.00 0.00 0.00 0.00 46.02 45.68 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 -2.42 3.45 -0.48 4.61 0.00 -1.08 -4.86 121.76 120.98 1iyy s ALA 95 Ca 0.00 -3.23 -0.32 0.00 0.00 0.00 0.00 51.96 48.41 1iyy s ALA 95 Cb 0.00 -2.45 0.05 0.00 0.00 0.00 0.00 23.12 20.71 1iyy s ALA 95 CO 0.00 -2.05 0.65 0.43 0.00 0.00 0.00 175.76 174.79 1iyy n SER 96 N 3.39 -5.90 0.00 0.00 7.64 -1.26 -3.23 113.62 114.26 1iyy n SER 96 Ca 0.06 -0.11 0.00 0.00 1.01 0.00 0.00 58.87 59.83 1iyy n SER 96 Cb 0.36 -2.34 0.00 0.00 -1.01 0.00 0.00 64.21 61.22 1iyy n SER 96 CO 0.00 0.00 0.00 0.61 -3.01 0.00 0.00 175.04 172.64 1iyy n GLY 97 N -0.36 1.88 0.00 0.23 0.00 -1.26 -4.52 105.19 101.16 1iyy n GLY 97 Ca -0.07 -0.20 0.00 0.00 0.00 0.00 0.00 46.02 45.75 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 5.21 0.00 -1.72 1.61 0.23 -1.20 -3.75 115.26 115.64 1iyy n ASN 98 Ca 0.00 0.00 0.00 0.00 -0.53 0.00 0.00 54.58 54.05 1iyy n ASN 98 Cb 0.00 0.00 0.00 0.00 -2.08 0.00 0.00 39.78 37.70 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 0.00 -9.08 -4.84 0.53 5.03 -1.25 -1.64 115.26 104.00 1iyy n ASN 99 Ca 0.00 1.31 -0.32 0.00 0.87 0.00 0.00 54.58 56.44 1iyy n ASN 99 Cb 0.00 -5.03 -0.03 0.00 -1.02 0.00 0.00 39.78 33.71 1iyy n ASN 99 CO 0.00 0.00 0.00 -0.36 -1.83 0.00 0.00 177.26 175.07 1iyy s PHE 100 N -3.00 3.45 -0.28 3.10 0.08 -1.26 -2.98 117.98 117.10 1iyy s PHE 100 Ca 0.00 1.44 -0.19 0.00 0.12 0.00 0.00 56.93 58.30 1iyy s PHE 100 Cb 0.00 -2.79 0.08 0.00 -0.57 0.00 0.00 43.02 39.74 1iyy s PHE 100 CO 0.00 -0.46 0.73 0.14 -0.10 0.00 0.00 175.22 175.53 1iyy s VAL 101 N -2.70 0.00 0.05 -0.44 -7.23 -1.22 -4.82 120.40 104.05 1iyy s VAL 101 Ca 0.59 0.00 -0.34 0.00 -1.81 0.00 0.00 61.98 60.41 1iyy s VAL 101 Cb -0.10 -1.00 -0.13 0.00 0.56 0.00 0.00 36.38 35.70 1iyy s VAL 101 CO 0.35 0.00 1.67 -0.62 -0.31 0.00 0.00 175.10 176.19 1iyy n GLU 102 N 3.65 2.05 -2.02 4.82 -0.58 -1.26 -2.87 120.64 124.43 1iyy n GLU 102 Ca -0.18 0.75 -0.43 0.00 -0.42 0.00 0.00 57.16 56.88 1iyy n GLU 102 Cb 0.57 -2.53 -0.03 0.00 -0.57 0.00 0.00 31.44 28.89 1iyy n GLU 102 CO 0.00 0.00 0.00 0.00 -0.48 0.00 0.00 177.13 176.65