#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1i1y n ILE 1 N 0.00 2.02 -3.60 2.02 5.41 -1.26 -5.01 119.36 118.94 1i1y n ILE 1 Ca 0.00 -0.50 -0.22 0.00 1.00 0.00 0.00 62.75 63.03 1i1y n ILE 1 Cb 0.00 -1.40 -0.16 0.00 -0.71 0.00 0.00 39.64 37.37 1i1y n ILE 1 CO 0.00 0.00 0.00 -1.10 0.00 0.00 0.00 176.55 175.45 1i1y s GLN 2 N -1.80 0.06 -0.06 0.38 -0.21 -1.26 -4.41 119.66 112.36 1i1y s GLN 2 Ca 0.56 0.12 0.05 0.00 0.02 0.00 0.00 55.36 56.11 1i1y s GLN 2 Cb -0.60 -1.33 -0.02 0.00 1.00 0.00 0.00 33.01 32.06 1i1y s GLN 2 CO 0.61 -0.57 -0.20 1.03 -2.12 0.00 0.00 175.29 174.04 1i1y s ARG 3 N 2.20 2.60 0.03 2.91 0.52 0.42 -4.94 118.95 122.69 1i1y s ARG 3 Ca 0.04 -0.80 -0.18 0.00 -0.52 0.00 0.00 55.73 54.27 1i1y s ARG 3 Cb -0.15 -2.29 -0.06 0.00 0.52 0.00 0.00 34.95 32.97 1i1y s ARG 3 CO -0.08 0.47 0.50 -0.08 0.02 0.00 0.00 175.30 176.12 1i1y s THR 4 N -0.35 4.89 0.26 0.02 -1.32 -1.26 -1.82 115.64 116.07 1i1y s THR 4 Ca 0.02 1.06 -0.30 0.00 -1.21 0.00 0.00 61.69 61.26 1i1y s THR 4 Cb -0.12 -3.82 -0.10 0.00 -1.51 0.00 0.00 72.50 66.94 1i1y s THR 4 CO 0.02 0.54 1.42 -2.16 -2.21 0.00 0.00 174.62 172.24 1i1y s PRO 5 N -0.94 4.27 0.01 7.08 0.04 -1.26 -4.34 135.00 139.86 1i1y s PRO 5 Ca 0.27 2.30 -0.16 0.00 0.04 0.00 0.00 61.00 63.44 1i1y s PRO 5 Cb -0.18 -3.10 -0.06 0.00 0.04 0.00 0.00 34.50 31.20 1i1y s PRO 5 CO 0.16 -0.39 0.46 0.15 0.04 0.00 0.00 177.00 177.42 1i1y s LYS 6 N -0.60 4.03 -0.08 4.56 1.02 0.17 -4.89 119.74 123.95 1i1y s LYS 6 Ca 0.58 0.50 0.03 0.00 0.02 0.00 0.00 55.97 57.10 1i1y s LYS 6 Cb -0.42 -3.25 0.01 0.00 -0.52 0.00 0.00 37.83 33.66 1i1y s LYS 6 CO 0.45 0.63 -0.17 0.42 -0.92 0.00 0.00 175.35 175.76 1i1y s ILE 7 N -0.93 1.49 -0.10 2.17 1.01 -1.26 -2.17 121.20 121.41 1i1y s ILE 7 Ca 0.25 -0.68 0.01 0.00 0.00 0.00 0.00 60.65 60.23 1i1y s ILE 7 Cb -0.17 -1.33 0.02 0.00 0.01 0.00 0.00 42.46 40.99 1i1y s ILE 7 CO 0.15 0.43 -0.12 -1.10 0.00 0.00 0.00 174.94 174.30 1i1y s GLN 8 N 0.59 1.91 -0.18 2.79 -0.21 -0.95 -5.02 119.66 118.59 1i1y s GLN 8 Ca -0.15 -0.44 -0.02 0.00 0.02 0.00 0.00 55.36 54.77 1i1y s GLN 8 Cb -0.16 -1.72 -0.01 0.00 1.00 0.00 0.00 33.01 32.12 1i1y s GLN 8 CO 0.05 -0.12 -0.10 0.08 -2.12 0.00 0.00 175.29 173.08 1i1y s VAL 9 N 1.17 3.09 0.18 1.09 1.01 -1.26 -1.20 120.40 124.49 1i1y s VAL 9 Ca -0.04 -0.61 -0.24 0.00 0.00 0.00 0.00 61.98 61.09 1i1y s VAL 9 Cb -0.14 -2.35 0.05 0.00 0.00 0.00 0.00 36.38 33.94 1i1y s VAL 9 CO -0.03 0.48 0.85 -0.72 0.00 0.00 0.00 175.10 175.67 1i1y s TYR 10 N 1.02 -0.19 0.11 5.22 1.13 -0.55 -4.65 117.35 119.44 1i1y s TYR 10 Ca -0.01 -0.15 0.03 0.00 -1.41 0.00 0.00 57.07 55.53 1i1y s TYR 10 Cb -0.15 0.65 -0.04 0.00 -1.10 0.00 0.00 41.96 41.33 1i1y s TYR 10 CO -0.01 -0.95 0.16 -1.54 -2.51 0.00 0.00 175.55 170.70 1i1y s SER 11 N -2.89 5.89 0.17 -0.18 1.04 -1.26 0.08 113.70 116.54 1i1y s SER 11 Ca 0.11 0.07 -0.13 0.00 0.48 0.00 0.00 55.95 56.48 1i1y s SER 11 Cb -0.03 -1.67 0.06 0.00 0.10 0.00 0.00 66.02 64.48 1i1y s SER 11 CO 0.02 0.13 1.72 -0.09 0.98 0.00 0.00 173.24 176.00 1i1y h ARG 12 N 2.84 0.84 -6.33 4.02 2.43 -1.48 -3.44 114.38 113.25 1i1y h ARG 12 Ca -0.47 -0.15 -0.62 0.00 -0.81 0.00 0.00 59.98 57.93 1i1y h ARG 12 Cb 1.18 -0.14 -0.15 0.00 -0.42 0.00 0.00 29.97 30.44 1i1y h ARG 12 CO 0.68 0.72 -0.77 -1.01 -1.51 0.00 0.00 179.97 178.09 1i1y s HIS 13 N -5.57 2.34 0.07 2.20 3.76 -1.26 -5.03 115.29 111.80 1i1y s HIS 13 Ca -0.13 -0.32 -0.36 0.00 -0.15 0.00 0.00 55.06 54.10 1i1y s HIS 13 Cb 0.12 -1.06 -0.16 0.00 1.11 0.00 0.00 32.58 32.59 1i1y s HIS 13 CO 0.79 0.64 1.47 -2.30 -0.85 0.00 0.00 174.74 174.49 1i1y n PRO 14 N -0.36 1.49 -1.95 8.40 -0.02 -1.26 -4.84 135.00 136.45 1i1y n PRO 14 Ca -0.07 0.54 -0.42 0.00 -2.02 0.00 0.00 63.50 61.52 1i1y n PRO 14 Cb 0.59 -2.23 -0.03 0.00 -0.02 0.00 0.00 33.50 31.80 1i1y n PRO 14 CO 0.00 0.00 0.00 0.00 1.98 0.00 0.00 175.50 177.48 1i1y s ALA 15 N 1.06 3.75 -0.11 3.55 0.00 -1.26 -5.01 121.76 123.74 1i1y s ALA 15 Ca 0.84 1.33 -0.02 0.00 0.00 0.00 0.00 51.96 54.12 1i1y s ALA 15 Cb -0.87 -3.62 0.04 0.00 0.00 0.00 0.00 23.12 18.66 1i1y s ALA 15 CO 0.46 -0.80 0.00 -1.21 0.00 0.00 0.00 175.76 174.21 1i1y s GLU 16 N 1.32 0.74 0.21 0.00 2.02 -1.26 -5.12 118.70 116.62 1i1y s GLU 16 Ca 0.70 -0.09 -0.32 0.00 0.02 0.00 0.00 54.97 55.28 1i1y s GLU 16 Cb -0.43 -1.38 -0.13 0.00 0.10 0.00 0.00 34.13 32.29 1i1y s GLU 16 CO 0.31 -0.40 1.51 0.09 0.02 0.00 0.00 175.26 176.80 1i1y n ASN 17 N 5.09 3.08 0.00 -0.19 3.02 -1.26 -1.67 115.26 123.34 1i1y n ASN 17 Ca -0.08 1.12 0.00 0.00 -0.03 0.00 0.00 54.58 55.58 1i1y n ASN 17 Cb 0.49 -1.45 0.00 0.00 -0.61 0.00 0.00 39.78 38.21 1i1y n ASN 17 CO 0.00 0.00 0.00 0.61 -2.62 0.00 0.00 177.26 175.25 1i1y n GLY 18 N 2.75 1.26 3.65 7.41 0.00 -0.09 -4.99 105.19 115.18 1i1y n GLY 18 Ca 0.14 0.00 -0.35 0.00 0.00 0.00 0.00 46.02 45.81 1i1y n GLY 18 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 1i1y s LYS 19 N -0.07 3.41 0.62 1.61 1.02 -0.67 -4.97 119.74 120.70 1i1y s LYS 19 Ca 0.00 -0.39 -0.19 0.00 0.02 0.00 0.00 55.97 55.41 1i1y s LYS 19 Cb 0.00 -2.95 -0.02 0.00 -0.52 0.00 0.00 37.83 34.33 1i1y s LYS 19 CO 0.00 0.51 1.29 -1.54 -0.92 0.00 0.00 175.35 174.70 1i1y s SER 20 N -0.34 4.78 0.00 2.83 1.04 -1.26 -3.95 113.70 116.80 1i1y s SER 20 Ca 0.07 2.62 0.00 0.00 0.48 0.00 0.00 55.95 59.12 1i1y s SER 20 Cb -0.12 -2.62 0.00 0.00 0.10 0.00 0.00 66.02 63.38 1i1y s SER 20 CO 0.02 -1.88 0.00 -3.20 0.98 0.00 0.00 173.24 169.16 1i1y n ASN 21 N -1.73 0.00 -3.80 7.02 2.85 0.93 -4.95 115.26 115.59 1i1y n ASN 21 Ca 0.15 -0.33 -0.14 0.00 -0.11 0.00 0.00 54.58 54.15 1i1y n ASN 21 Cb 0.48 0.00 -0.15 0.00 1.24 0.00 0.00 39.78 41.35 1i1y n ASN 21 CO 0.00 0.00 0.00 -0.36 -2.11 0.00 0.00 177.26 174.79 1i1y s PHE 22 N -4.45 -0.04 -0.26 1.20 0.40 -1.26 -1.94 117.98 111.63 1i1y s PHE 22 Ca 0.00 0.19 -0.10 0.00 -0.60 0.00 0.00 56.93 56.42 1i1y s PHE 22 Cb 0.00 -0.11 -0.05 0.00 0.51 0.00 0.00 43.02 43.37 1i1y s PHE 22 CO 0.00 -0.08 0.16 -1.17 0.70 0.00 0.00 175.22 174.83 1i1y s LEU 23 N 0.69 3.99 0.09 -0.37 2.96 -0.14 -1.06 118.68 124.84 1i1y s LEU 23 Ca -0.06 0.02 0.06 0.00 -0.22 0.00 0.00 54.13 53.94 1i1y s LEU 23 Cb -0.08 -2.09 -0.04 0.00 0.50 0.00 0.00 46.19 44.49 1i1y s LEU 23 CO -0.02 0.01 -0.08 0.20 -1.32 0.00 0.00 176.35 175.13 1i1y s ASN 24 N 1.40 4.49 -0.24 3.68 0.01 0.11 -1.57 114.94 122.82 1i1y s ASN 24 Ca 0.07 -0.34 -0.00 0.00 -0.71 0.00 0.00 52.86 51.88 1i1y s ASN 24 Cb -0.15 -0.90 0.07 0.00 0.41 0.00 0.00 41.25 40.68 1i1y s ASN 24 CO 0.07 0.19 -0.01 0.00 -1.51 0.00 0.00 177.10 175.84 1i1y s TYR 26 N 1.49 3.21 -0.13 0.00 5.04 -0.34 -0.99 117.35 125.64 1i1y s TYR 26 Ca -0.02 0.22 -0.01 0.00 -2.44 0.00 0.00 57.07 54.82 1i1y s TYR 26 Cb -0.18 -2.73 -0.02 0.00 0.35 0.00 0.00 41.96 39.38 1i1y s TYR 26 CO -0.09 -0.39 -0.11 0.14 -1.34 0.00 0.00 175.55 173.76 1i1y s VAL 27 N 2.18 3.24 0.16 3.14 -7.23 -0.61 -2.24 120.40 119.03 1i1y s VAL 27 Ca 0.16 -0.59 -0.08 0.00 -1.81 0.00 0.00 61.98 59.65 1i1y s VAL 27 Cb -0.16 -2.38 -0.01 0.00 0.56 0.00 0.00 36.38 34.39 1i1y s VAL 27 CO 0.11 0.52 0.25 -0.94 -0.31 0.00 0.00 175.10 174.74 1i1y s SER 28 N 0.34 0.08 -0.73 4.85 1.04 -0.92 -0.79 113.70 117.56 1i1y s SER 28 Ca -0.09 -0.91 0.00 0.00 0.48 0.00 0.00 55.95 55.43 1i1y s SER 28 Cb -0.15 0.42 0.00 0.00 0.10 0.00 0.00 66.02 66.38 1i1y s SER 28 CO 0.05 -0.87 0.00 0.61 0.98 0.00 0.00 173.24 174.01 1i1y n GLY 29 N -0.20 0.90 3.81 7.32 0.00 -0.55 -0.66 105.19 115.83 1i1y n GLY 29 Ca -0.07 -0.73 -0.22 0.00 0.00 0.00 0.00 46.02 45.00 1i1y n GLY 29 CO 0.00 0.00 0.00 -0.11 0.00 0.00 0.00 173.32 173.21 1i1y s PHE 30 N -2.26 3.00 -0.23 1.61 -0.71 -1.19 -4.21 117.98 113.99 1i1y s PHE 30 Ca 0.00 -0.19 -0.27 0.00 -1.04 0.00 0.00 56.93 55.44 1i1y s PHE 30 Cb 0.00 -1.51 0.10 0.00 -1.21 0.00 0.00 43.02 40.40 1i1y s PHE 30 CO 0.00 0.42 0.91 -1.58 -1.34 0.00 0.00 175.22 173.63 1i1y s HIS 31 N -2.21 -0.55 0.00 3.49 2.46 -0.75 -1.02 115.29 116.70 1i1y s HIS 31 Ca 0.35 1.25 0.00 0.00 0.47 0.00 0.00 55.06 57.13 1i1y s HIS 31 Cb -0.07 0.36 0.00 0.00 -0.13 0.00 0.00 32.58 32.74 1i1y s HIS 31 CO 0.25 -0.33 0.00 -0.35 -2.47 0.00 0.00 174.74 171.84 1i1y n PRO 32 N 1.91 -0.82 0.12 2.88 -0.04 -1.26 -0.43 135.00 137.36 1i1y n PRO 32 Ca -0.13 0.00 0.12 0.00 -0.04 0.00 0.00 63.50 63.45 1i1y n PRO 32 Cb 0.56 0.00 0.10 0.00 -0.04 0.00 0.00 33.50 34.12 1i1y n PRO 32 CO 0.00 0.00 0.00 0.66 -0.04 0.00 0.00 175.50 176.12 1i1y h SER 33 N -0.93 0.00 -2.52 3.54 4.64 -2.00 -3.45 113.55 112.82 1i1y h SER 33 Ca 0.00 -0.05 -0.53 0.00 -0.47 0.00 0.00 61.79 60.73 1i1y h SER 33 Cb 0.00 0.00 0.02 0.00 -0.31 0.00 0.00 62.40 62.11 1i1y h SER 33 CO 0.00 0.03 1.13 -1.81 -0.87 0.00 0.00 176.83 175.30 1i1y s ASP 34 N -5.24 6.53 -0.05 4.97 1.01 -1.26 -4.96 116.67 117.68 1i1y s ASP 34 Ca 0.03 2.54 -0.17 0.00 0.71 0.00 0.00 52.55 55.67 1i1y s ASP 34 Cb 0.10 -2.54 0.03 0.00 1.01 0.00 0.00 42.92 41.51 1i1y s ASP 34 CO 0.74 -0.98 0.38 -0.51 0.21 0.00 0.00 175.17 175.01 1i1y s ILE 35 N 3.67 0.04 -0.13 0.77 2.07 -1.26 -4.64 121.20 121.71 1i1y s ILE 35 Ca 0.80 -0.31 0.03 0.00 -1.41 0.00 0.00 60.65 59.76 1i1y s ILE 35 Cb -0.40 -0.65 0.01 0.00 0.13 0.00 0.00 42.46 41.54 1i1y s ILE 35 CO 0.36 -0.17 -0.22 -0.70 -1.91 0.00 0.00 174.94 172.30 1i1y s GLU 36 N -0.98 2.96 -0.08 3.50 2.12 -0.01 -4.99 118.70 121.22 1i1y s GLU 36 Ca -0.10 -0.84 0.00 0.00 0.36 0.00 0.00 54.97 54.39 1i1y s GLU 36 Cb -0.04 -2.37 0.02 0.00 0.26 0.00 0.00 34.13 32.00 1i1y s GLU 36 CO 0.04 0.02 -0.07 0.08 -0.54 0.00 0.00 175.26 174.79 1i1y s VAL 37 N 0.75 0.85 0.07 3.70 1.01 -1.26 -0.33 120.40 125.19 1i1y s VAL 37 Ca -0.09 -0.23 0.07 0.00 0.00 0.00 0.00 61.98 61.73 1i1y s VAL 37 Cb -0.16 -0.87 -0.03 0.00 0.00 0.00 0.00 36.38 35.32 1i1y s VAL 37 CO -0.00 0.32 -0.19 -1.81 0.00 0.00 0.00 175.10 173.42 1i1y s ASP 38 N 1.41 2.25 -0.14 3.32 1.01 -0.53 -4.99 116.67 119.00 1i1y s ASP 38 Ca -0.02 -0.59 -0.05 0.00 0.71 0.00 0.00 52.55 52.60 1i1y s ASP 38 Cb -0.13 -0.14 -0.04 0.00 1.01 0.00 0.00 42.92 43.62 1i1y s ASP 38 CO -0.04 0.06 0.05 -0.76 0.21 0.00 0.00 175.17 174.69 1i1y s LEU 39 N -1.56 3.81 -0.02 1.23 1.43 -1.26 -0.77 118.68 121.53 1i1y s LEU 39 Ca 0.05 0.16 0.06 0.00 -1.03 0.00 0.00 54.13 53.37 1i1y s LEU 39 Cb -0.09 -1.93 -0.02 0.00 0.03 0.00 0.00 46.19 44.18 1i1y s LEU 39 CO 0.03 0.28 -0.20 -0.76 0.23 0.00 0.00 176.35 175.93 1i1y s LEU 40 N -0.29 2.41 -0.26 1.79 1.43 0.11 -0.28 118.68 123.59 1i1y s LEU 40 Ca 0.08 -0.35 -0.01 0.00 -1.03 0.00 0.00 54.13 52.81 1i1y s LEU 40 Cb -0.12 -1.45 0.03 0.00 0.03 0.00 0.00 46.19 44.68 1i1y s LEU 40 CO 0.02 0.32 -0.06 -0.75 0.23 0.00 0.00 176.35 176.11 1i1y s LYS 41 N -0.78 2.75 -1.60 1.70 2.20 0.62 -1.95 119.74 122.67 1i1y s LYS 41 Ca 0.11 -1.04 -0.13 0.00 -0.36 0.00 0.00 55.97 54.55 1i1y s LYS 41 Cb -0.10 -3.01 0.11 0.00 -1.51 0.00 0.00 37.83 33.32 1i1y s LYS 41 CO 0.00 -0.44 0.76 0.09 -0.36 0.00 0.00 175.35 175.41 1i1y n ASN 42 N 4.65 -3.03 0.00 1.43 3.02 0.96 -0.88 115.26 121.41 1i1y n ASN 42 Ca -0.16 -0.95 0.00 0.00 -0.03 0.00 0.00 54.58 53.44 1i1y n ASN 42 Cb 0.46 -3.11 0.00 0.00 -0.61 0.00 0.00 39.78 36.52 1i1y n ASN 42 CO 0.00 0.00 0.00 0.61 -2.62 0.00 0.00 177.26 175.25 1i1y n GLY 43 N -1.59 2.22 3.77 7.41 0.00 -1.26 -5.04 105.19 110.70 1i1y n GLY 43 Ca -0.02 0.00 -0.36 0.00 0.00 0.00 0.00 46.02 45.65 1i1y n GLY 43 CO 0.00 0.00 0.00 1.85 0.00 0.00 0.00 173.32 175.17 1i1y s GLU 44 N -0.54 3.91 0.10 1.61 2.12 -0.06 -5.01 118.70 120.84 1i1y s GLU 44 Ca 0.00 -0.20 -0.32 0.00 0.36 0.00 0.00 54.97 54.81 1i1y s GLU 44 Cb 0.00 -3.32 -0.11 0.00 0.26 0.00 0.00 34.13 30.96 1i1y s GLU 44 CO 0.00 0.46 1.82 -2.13 -0.54 0.00 0.00 175.26 174.87 1i1y n ARG 45 N 3.01 2.64 -2.67 4.30 0.63 -1.26 -0.28 116.66 123.03 1i1y n ARG 45 Ca -0.17 0.96 -0.41 0.00 -0.92 0.00 0.00 57.85 57.30 1i1y n ARG 45 Cb 0.53 -2.84 -0.04 0.00 0.45 0.00 0.00 32.46 30.56 1i1y n ARG 45 CO 0.00 0.00 0.00 0.42 -2.51 0.00 0.00 177.63 175.54 1i1y s ILE 46 N 2.73 4.44 -0.14 5.15 1.01 0.62 -4.88 121.20 130.13 1i1y s ILE 46 Ca 0.83 1.96 -0.28 0.00 0.00 0.00 0.00 60.65 63.16 1i1y s ILE 46 Cb -0.53 -4.25 -0.25 0.00 0.01 0.00 0.00 42.46 37.44 1i1y s ILE 46 CO 0.39 0.27 0.71 -0.33 0.00 0.00 0.00 174.94 175.98 1i1y h GLU 47 N 5.82 0.00 -5.06 2.79 3.07 -1.93 -3.41 114.58 115.86 1i1y h GLU 47 Ca -0.43 0.00 -0.71 0.00 -0.50 0.00 0.00 59.36 57.73 1i1y h GLU 47 Cb 1.21 0.00 -0.16 0.00 -0.84 0.00 0.00 28.75 28.96 1i1y h GLU 47 CO 0.73 0.97 1.33 0.21 -1.40 0.00 0.00 179.01 180.85 1i1y s LYS 48 N -2.21 3.91 -0.12 2.33 2.36 -1.26 -4.95 119.74 119.81 1i1y s LYS 48 Ca -0.19 -2.18 0.02 0.00 -2.55 0.00 0.00 55.97 51.07 1i1y s LYS 48 Cb -0.02 -5.10 -0.00 0.00 -1.05 0.00 0.00 37.83 31.65 1i1y s LYS 48 CO 0.66 -1.86 -0.20 0.08 1.55 0.00 0.00 175.35 175.58 1i1y s VAL 49 N 2.45 2.33 0.36 4.02 1.01 -1.26 -4.71 120.40 124.61 1i1y s VAL 49 Ca 0.42 -0.91 0.08 0.00 0.00 0.00 0.00 61.98 61.56 1i1y s VAL 49 Cb -0.02 -1.93 -0.03 0.00 0.00 0.00 0.00 36.38 34.40 1i1y s VAL 49 CO -0.02 0.55 0.25 -1.61 0.00 0.00 0.00 175.10 174.26 1i1y s GLU 50 N 0.47 2.52 0.01 2.72 2.02 -0.78 -4.94 118.70 120.71 1i1y s GLU 50 Ca -0.14 -1.48 -0.10 0.00 0.02 0.00 0.00 54.97 53.27 1i1y s GLU 50 Cb -0.17 -2.31 0.01 0.00 0.10 0.00 0.00 34.13 31.76 1i1y s GLU 50 CO 0.06 0.02 0.20 -3.38 0.02 0.00 0.00 175.26 172.17 1i1y s HIS 51 N -2.41 -0.01 1.13 1.61 -3.43 -1.26 -1.28 115.29 109.65 1i1y s HIS 51 Ca 0.41 -0.07 -0.13 0.00 -0.80 0.00 0.00 55.06 54.47 1i1y s HIS 51 Cb -0.03 -0.01 0.26 0.00 -1.43 0.00 0.00 32.58 31.37 1i1y s HIS 51 CO 0.25 -0.35 1.05 -1.54 -2.00 0.00 0.00 174.74 172.15 1i1y s SER 52 N -1.55 1.35 0.23 7.38 1.04 -0.08 -4.97 113.70 117.10 1i1y s SER 52 Ca -0.12 1.31 -0.30 0.00 0.48 0.00 0.00 55.95 57.32 1i1y s SER 52 Cb -0.05 -2.04 -0.09 0.00 0.10 0.00 0.00 66.02 63.94 1i1y s SER 52 CO 0.01 -3.94 0.96 -1.81 0.98 0.00 0.00 173.24 169.44 1i1y s ASP 53 N -2.91 7.59 0.09 7.02 1.01 -1.26 -4.74 116.67 123.47 1i1y s ASP 53 Ca 0.68 1.97 -0.33 0.00 0.71 0.00 0.00 52.55 55.58 1i1y s ASP 53 Cb -0.22 -2.61 -0.12 0.00 1.01 0.00 0.00 42.92 40.98 1i1y s ASP 53 CO 0.62 0.10 1.76 -0.11 0.21 0.00 0.00 175.17 177.76 1i1y n LEU 54 N 1.59 3.63 -4.19 1.23 7.94 -1.26 -4.94 117.00 121.00 1i1y n LEU 54 Ca -0.01 1.02 -0.18 0.00 -1.11 0.00 0.00 56.01 55.73 1i1y n LEU 54 Cb 0.47 -1.47 -0.06 0.00 0.53 0.00 0.00 43.42 42.89 1i1y n LEU 54 CO 0.51 -0.01 0.02 -0.55 -1.11 0.00 0.00 177.39 176.25 1i1y s SER 55 N 2.40 1.42 0.14 1.96 0.15 -1.25 -5.06 113.70 113.44 1i1y s SER 55 Ca 0.83 -1.67 -0.21 0.00 0.70 0.00 0.00 55.95 55.61 1i1y s SER 55 Cb -0.59 0.62 0.06 0.00 -1.71 0.00 0.00 66.02 64.40 1i1y s SER 55 CO 0.40 -1.20 0.52 0.72 1.20 0.00 0.00 173.24 174.88 1i1y s PHE 56 N -3.16 -0.41 0.33 3.44 -0.12 -1.26 -2.20 117.98 114.59 1i1y s PHE 56 Ca 0.36 0.19 -0.02 0.00 -0.05 0.00 0.00 56.93 57.42 1i1y s PHE 56 Cb 0.01 0.43 0.07 0.00 -0.63 0.00 0.00 43.02 42.90 1i1y s PHE 56 CO 0.25 -0.78 0.45 0.43 -0.05 0.00 0.00 175.22 175.52 1i1y n SER 57 N -0.25 0.45 -0.21 1.98 7.64 -0.02 -4.94 113.62 118.26 1i1y n SER 57 Ca -0.17 -1.41 0.00 0.00 1.01 0.00 0.00 58.87 58.30 1i1y n SER 57 Cb 0.64 -0.30 0.24 0.00 -1.01 0.00 0.00 64.21 63.78 1i1y n SER 57 CO 0.00 0.00 0.00 0.11 -3.01 0.00 0.00 175.04 172.14 1i1y h LYS 58 N 0.00 0.98 -0.31 1.43 6.56 -2.03 -1.71 116.57 121.48 1i1y h LYS 58 Ca -0.15 -0.06 0.00 0.00 -1.06 0.00 0.00 60.65 59.38 1i1y h LYS 58 Cb 0.50 -0.22 0.00 0.00 -0.57 0.00 0.00 32.23 31.95 1i1y h LYS 58 CO 0.14 0.66 0.00 -0.40 -2.06 0.00 0.00 179.45 177.79 1i1y n ASP 59 N -4.42 0.89 0.00 0.86 5.68 -1.26 -4.88 116.55 113.42 1i1y n ASP 59 Ca 0.08 -2.03 0.00 0.00 -0.50 0.00 0.00 54.79 52.33 1i1y n ASP 59 Cb 0.04 -0.19 0.00 0.00 -1.14 0.00 0.00 41.12 39.83 1i1y n ASP 59 CO 0.00 0.00 0.00 0.79 -1.33 0.00 0.00 177.20 176.66 1i1y n TRP 60 N -0.10 0.00 -2.29 2.11 7.02 -0.64 -5.02 117.44 118.51 1i1y n TRP 60 Ca 0.04 0.00 -0.39 0.00 -1.02 0.00 0.00 57.50 56.13 1i1y n TRP 60 Cb 0.17 0.00 -0.02 0.00 -2.42 0.00 0.00 31.31 29.04 1i1y n TRP 60 CO 0.00 0.00 0.00 -1.54 -2.02 0.00 0.00 177.69 174.13 1i1y s SER 61 N -3.62 6.59 0.54 -0.99 1.04 -1.26 -4.59 113.70 111.41 1i1y s SER 61 Ca 0.00 2.37 -0.13 0.00 0.48 0.00 0.00 55.95 58.67 1i1y s SER 61 Cb 0.00 -2.62 -0.06 0.00 0.10 0.00 0.00 66.02 63.44 1i1y s SER 61 CO 0.00 -0.63 0.96 -0.36 0.98 0.00 0.00 173.24 174.19 1i1y s PHE 62 N -1.38 3.53 -0.05 5.02 0.08 -0.19 -0.84 117.98 124.14 1i1y s PHE 62 Ca 0.56 1.31 -0.09 0.00 0.12 0.00 0.00 56.93 58.82 1i1y s PHE 62 Cb -0.31 -2.69 0.02 0.00 -0.57 0.00 0.00 43.02 39.46 1i1y s PHE 62 CO 0.40 -0.45 0.22 1.52 -0.10 0.00 0.00 175.22 176.80 1i1y s TYR 63 N -2.81 -0.16 0.04 0.36 -0.85 -0.94 -1.48 117.35 111.52 1i1y s TYR 63 Ca 0.56 0.34 0.00 0.00 -0.52 0.00 0.00 57.07 57.45 1i1y s TYR 63 Cb -0.10 0.05 -0.03 0.00 0.38 0.00 0.00 41.96 42.26 1i1y s TYR 63 CO 0.41 -0.22 -0.04 -0.51 -1.52 0.00 0.00 175.55 173.67 1i1y s LEU 64 N -0.57 2.37 -0.18 -3.49 1.43 0.03 -3.85 118.68 114.42 1i1y s LEU 64 Ca -0.07 -0.76 -0.03 0.00 -1.03 0.00 0.00 54.13 52.25 1i1y s LEU 64 Cb -0.04 0.08 -0.01 0.00 0.03 0.00 0.00 46.19 46.24 1i1y s LEU 64 CO 0.01 -0.42 -0.07 -0.22 0.23 0.00 0.00 176.35 175.88 1i1y s LEU 65 N -2.22 2.88 -0.09 1.79 2.96 -1.26 -1.58 118.68 121.16 1i1y s LEU 65 Ca -0.03 -0.33 -0.02 0.00 -0.22 0.00 0.00 54.13 53.52 1i1y s LEU 65 Cb -0.01 -1.70 -0.03 0.00 0.50 0.00 0.00 46.19 44.94 1i1y s LEU 65 CO -0.05 0.07 0.02 -0.31 -1.32 0.00 0.00 176.35 174.76 1i1y s TYR 66 N 0.93 3.21 0.04 5.38 1.51 -0.16 -0.90 117.35 127.36 1i1y s TYR 66 Ca -0.01 0.23 -0.26 0.00 -1.01 0.00 0.00 57.07 56.02 1i1y s TYR 66 Cb -0.15 -1.80 0.06 0.00 -0.11 0.00 0.00 41.96 39.96 1i1y s TYR 66 CO 0.00 0.50 0.59 1.52 -1.11 0.00 0.00 175.55 177.06 1i1y s TYR 67 N -0.91 -0.53 -0.03 2.71 -0.85 -0.41 -0.57 117.35 116.75 1i1y s TYR 67 Ca 0.14 0.67 -0.25 0.00 -0.52 0.00 0.00 57.07 57.11 1i1y s TYR 67 Cb -0.11 0.42 0.05 0.00 0.38 0.00 0.00 41.96 42.70 1i1y s TYR 67 CO 0.03 -0.68 0.54 -0.08 -1.52 0.00 0.00 175.55 173.84 1i1y s THR 68 N -2.30 0.02 0.40 -3.49 -1.32 -0.61 -1.87 115.64 106.47 1i1y s THR 68 Ca -0.06 -0.18 -0.26 0.00 -1.21 0.00 0.00 61.69 59.98 1i1y s THR 68 Cb -0.01 -0.85 -0.09 0.00 -1.51 0.00 0.00 72.50 70.05 1i1y s THR 68 CO -0.00 -0.10 1.21 -1.61 -2.21 0.00 0.00 174.62 171.91 1i1y s GLU 69 N -1.26 4.05 0.04 7.08 2.02 -1.26 -0.97 118.70 128.40 1i1y s GLU 69 Ca -0.12 1.95 -0.27 0.00 0.02 0.00 0.00 54.97 56.55 1i1y s GLU 69 Cb -0.02 -2.73 0.08 0.00 0.10 0.00 0.00 34.13 31.56 1i1y s GLU 69 CO 0.08 -0.36 0.72 -0.59 0.02 0.00 0.00 175.26 175.13 1i1y s PHE 70 N -1.35 -0.51 -0.31 1.61 -0.71 -0.82 -4.82 117.98 111.08 1i1y s PHE 70 Ca 0.56 0.51 0.02 0.00 -1.04 0.00 0.00 56.93 56.99 1i1y s PHE 70 Cb -0.33 0.51 0.08 0.00 -1.21 0.00 0.00 43.02 42.06 1i1y s PHE 70 CO 0.42 -0.68 -0.01 0.99 -1.34 0.00 0.00 175.22 174.61 1i1y s THR 71 N -2.78 2.43 0.57 -4.49 2.01 -1.26 -0.05 115.64 112.06 1i1y s THR 71 Ca -0.01 -1.89 -0.20 0.00 0.31 0.00 0.00 61.69 59.90 1i1y s THR 71 Cb -0.01 -2.58 -0.04 0.00 0.01 0.00 0.00 72.50 69.88 1i1y s THR 71 CO -0.06 -0.30 1.22 -2.16 -0.69 0.00 0.00 174.62 172.63 1i1y s PRO 72 N 1.06 3.11 0.15 4.92 0.04 -1.25 -4.77 135.00 138.25 1i1y s PRO 72 Ca 0.00 1.86 0.00 0.00 0.04 0.00 0.00 61.00 62.90 1i1y s PRO 72 Cb -0.20 -2.03 -0.04 0.00 0.04 0.00 0.00 34.50 32.27 1i1y s PRO 72 CO -0.05 -1.10 0.04 0.99 0.04 0.00 0.00 177.00 176.91 1i1y s THR 73 N -1.56 0.34 0.29 1.26 2.01 -1.26 -0.91 115.64 115.82 1i1y s THR 73 Ca 0.75 -1.94 0.09 0.00 0.31 0.00 0.00 61.69 60.90 1i1y s THR 73 Cb -0.31 -2.10 0.01 0.00 0.01 0.00 0.00 72.50 70.11 1i1y s THR 73 CO 0.35 -0.45 1.67 -0.08 -0.69 0.00 0.00 174.62 175.41 1i1y h GLU 74 N 2.78 0.08 0.00 4.92 4.81 -1.98 -3.35 114.58 121.85 1i1y h GLU 74 Ca -0.36 -0.05 -0.08 0.00 -0.13 0.00 0.00 59.36 58.75 1i1y h GLU 74 Cb 1.20 0.00 -0.01 0.00 0.63 0.00 0.00 28.75 30.58 1i1y h GLU 74 CO 0.61 0.58 -0.47 -0.22 -0.73 0.00 0.00 179.01 178.78 1i1y h LYS 75 N 0.07 0.00 -6.73 1.92 3.64 -2.02 -3.48 116.57 109.97 1i1y h LYS 75 Ca -0.00 0.00 -0.53 0.00 -1.27 0.00 0.00 60.65 58.85 1i1y h LYS 75 Cb 0.94 0.00 0.06 0.00 -0.41 0.00 0.00 32.23 32.83 1i1y h LYS 75 CO 0.07 0.74 0.84 -0.51 -2.27 0.00 0.00 179.45 178.33 1i1y s ASP 76 N -6.28 6.53 -0.06 4.20 1.01 -1.26 -5.02 116.67 115.79 1i1y s ASP 76 Ca -0.19 2.77 -0.01 0.00 0.71 0.00 0.00 52.55 55.82 1i1y s ASP 76 Cb 0.01 -2.62 -0.03 0.00 1.01 0.00 0.00 42.92 41.29 1i1y s ASP 76 CO 0.50 -0.82 0.02 -1.61 0.21 0.00 0.00 175.17 173.48 1i1y s GLU 77 N 0.00 2.99 0.11 8.23 2.02 -1.26 -4.78 118.70 126.01 1i1y s GLU 77 Ca 0.64 -0.43 0.06 0.00 0.02 0.00 0.00 54.97 55.26 1i1y s GLU 77 Cb -0.45 -2.81 -0.04 0.00 0.10 0.00 0.00 34.13 30.94 1i1y s GLU 77 CO 0.42 0.69 -0.15 0.71 0.02 0.00 0.00 175.26 176.94 1i1y s TYR 78 N -0.97 1.43 0.18 1.61 2.02 -1.26 -0.03 117.35 120.34 1i1y s TYR 78 Ca 0.16 -0.51 -0.22 0.00 -0.37 0.00 0.00 57.07 56.12 1i1y s TYR 78 Cb -0.11 -0.76 0.06 0.00 -0.40 0.00 0.00 41.96 40.74 1i1y s TYR 78 CO 0.05 0.14 0.61 0.00 -1.57 0.00 0.00 175.55 174.79 1i1y s ALA 79 N -1.80 -1.49 -0.08 3.71 0.00 -0.82 -1.12 121.76 120.16 1i1y s ALA 79 Ca 0.06 0.30 0.03 0.00 0.00 0.00 0.00 51.96 52.35 1i1y s ALA 79 Cb -0.07 0.88 -0.02 0.00 0.00 0.00 0.00 23.12 23.91 1i1y s ALA 79 CO 0.03 -0.82 -0.16 0.00 0.00 0.00 0.00 175.76 174.82 1i1y s ARG 81 N -0.28 2.65 -0.06 0.00 3.52 0.05 -0.46 118.95 124.35 1i1y s ARG 81 Ca 0.02 -0.70 0.04 0.00 -0.13 0.00 0.00 55.73 54.96 1i1y s ARG 81 Cb -0.13 -2.32 -0.02 0.00 -1.56 0.00 0.00 34.95 30.92 1i1y s ARG 81 CO 0.03 -0.20 -0.19 0.08 -0.81 0.00 0.00 175.30 174.21 1i1y s VAL 82 N 1.33 2.60 0.08 7.11 1.01 -0.07 -1.45 120.40 131.02 1i1y s VAL 82 Ca 0.04 -0.87 0.09 0.00 0.00 0.00 0.00 61.98 61.23 1i1y s VAL 82 Cb -0.13 -2.00 -0.03 0.00 0.00 0.00 0.00 36.38 34.22 1i1y s VAL 82 CO -0.11 0.57 -0.23 0.20 0.00 0.00 0.00 175.10 175.54 1i1y s ASN 83 N -0.31 2.75 0.04 3.32 0.01 0.55 -1.06 114.94 120.24 1i1y s ASN 83 Ca 0.02 -0.63 -0.27 0.00 -0.71 0.00 0.00 52.86 51.26 1i1y s ASN 83 Cb -0.13 -0.20 0.09 0.00 0.41 0.00 0.00 41.25 41.43 1i1y s ASN 83 CO 0.02 0.14 0.82 -2.28 -1.51 0.00 0.00 177.10 174.30 1i1y s HIS 84 N -0.98 -0.39 0.48 2.20 2.46 -1.26 -0.83 115.29 116.97 1i1y s HIS 84 Ca 0.09 0.23 0.13 0.00 0.47 0.00 0.00 55.06 55.98 1i1y s HIS 84 Cb -0.10 0.55 1.12 0.00 -0.13 0.00 0.00 32.58 34.02 1i1y s HIS 84 CO 0.03 -0.62 2.09 -0.39 -2.47 0.00 0.00 174.74 173.39 1i1y h VAL 85 N 2.00 1.01 0.00 0.89 -1.51 -1.95 -0.58 116.25 116.11 1i1y h VAL 85 Ca -0.25 -0.08 0.00 0.00 -1.23 0.00 0.00 66.70 65.14 1i1y h VAL 85 Cb 1.26 0.76 0.00 0.00 -2.13 0.00 0.00 31.29 31.18 1i1y h VAL 85 CO 0.32 0.04 0.00 0.35 -1.23 0.00 0.00 177.57 177.05 1i1y n THR 86 N -4.50 0.52 -4.23 7.19 -2.24 -1.26 -4.73 114.28 105.03 1i1y n THR 86 Ca 0.01 0.13 -0.34 0.00 -2.27 0.00 0.00 64.05 61.58 1i1y n THR 86 Cb 0.14 -0.82 -0.12 0.00 -2.10 0.00 0.00 70.33 67.43 1i1y n THR 86 CO 0.00 0.00 0.00 -0.76 -0.57 0.00 0.00 175.07 173.74 1i1y s LEU 87 N -2.69 3.27 0.32 3.22 1.43 -0.23 -4.99 118.68 119.01 1i1y s LEU 87 Ca 0.15 -0.16 0.01 0.00 -1.03 0.00 0.00 54.13 53.10 1i1y s LEU 87 Cb 0.12 -1.81 0.55 0.00 0.03 0.00 0.00 46.19 45.09 1i1y s LEU 87 CO 0.30 0.12 1.94 0.28 0.23 0.00 0.00 176.35 179.22 1i1y h SER 88 N 7.08 0.86 -5.35 2.29 0.02 -1.86 -3.44 113.55 113.16 1i1y h SER 88 Ca -0.34 -0.01 -0.14 0.00 -0.84 0.00 0.00 61.79 60.47 1i1y h SER 88 Cb 1.18 -0.19 -0.13 0.00 0.14 0.00 0.00 62.40 63.40 1i1y h SER 88 CO 0.62 0.58 -0.42 0.00 -1.14 0.00 0.00 176.83 176.47 1i1y s GLN 89 N -5.86 1.16 0.11 3.45 -2.07 -1.26 -5.12 119.66 110.07 1i1y s GLN 89 Ca -0.11 -1.31 -0.35 0.00 -1.82 0.00 0.00 55.36 51.76 1i1y s GLN 89 Cb 0.19 0.34 -0.17 0.00 -1.09 0.00 0.00 33.01 32.28 1i1y s GLN 89 CO 0.79 -0.41 1.22 -2.30 -1.32 0.00 0.00 175.29 173.28 1i1y n PRO 90 N -0.21 1.01 -3.48 9.60 -0.02 -1.26 -4.93 135.00 135.71 1i1y n PRO 90 Ca -0.05 0.36 -0.38 0.00 -2.02 0.00 0.00 63.50 61.41 1i1y n PRO 90 Cb 0.63 -1.92 -0.09 0.00 -0.02 0.00 0.00 33.50 32.11 1i1y n PRO 90 CO 0.00 0.00 0.00 0.21 1.98 0.00 0.00 175.50 177.69 1i1y s LYS 91 N 0.06 4.06 -0.20 -0.52 2.47 -0.22 -4.88 119.74 120.51 1i1y s LYS 91 Ca 0.80 -0.03 -0.06 0.00 -1.56 0.00 0.00 55.97 55.12 1i1y s LYS 91 Cb -0.94 -3.60 -0.03 0.00 -1.46 0.00 0.00 37.83 31.80 1i1y s LYS 91 CO 0.50 -0.12 0.02 0.42 0.16 0.00 0.00 175.35 176.34 1i1y s ILE 92 N 1.58 4.24 -0.13 5.43 1.01 -1.26 -0.89 121.20 131.19 1i1y s ILE 92 Ca 0.13 -0.22 0.02 0.00 0.00 0.00 0.00 60.65 60.59 1i1y s ILE 92 Cb -0.15 -2.92 0.01 0.00 0.01 0.00 0.00 42.46 39.41 1i1y s ILE 92 CO 0.08 0.43 -0.19 -0.69 0.00 0.00 0.00 174.94 174.57 1i1y s VAL 93 N 0.83 1.84 0.20 2.92 1.01 0.39 -4.98 120.40 122.61 1i1y s VAL 93 Ca 0.02 -0.84 -0.24 0.00 0.00 0.00 0.00 61.98 60.91 1i1y s VAL 93 Cb -0.14 -1.65 -0.08 0.00 0.00 0.00 0.00 36.38 34.51 1i1y s VAL 93 CO 0.02 0.51 0.79 -0.54 0.00 0.00 0.00 175.10 175.88 1i1y s LYS 94 N 0.93 4.52 -0.06 2.72 1.02 -1.26 -0.43 119.74 127.18 1i1y s LYS 94 Ca -0.06 1.13 -0.30 0.00 0.02 0.00 0.00 55.97 56.77 1i1y s LYS 94 Cb -0.15 -3.13 -0.03 0.00 -0.52 0.00 0.00 37.83 34.00 1i1y s LYS 94 CO -0.03 0.50 1.22 -0.46 -0.92 0.00 0.00 175.35 175.66 1i1y s TRP 95 N -1.28 3.13 -0.17 3.18 -0.00 -0.27 -4.90 118.94 118.62 1i1y s TRP 95 Ca 0.39 1.17 -0.02 0.00 -0.00 0.00 0.00 56.10 57.64 1i1y s TRP 95 Cb -0.21 -3.45 -0.01 0.00 -0.00 0.00 0.00 33.47 29.80 1i1y s TRP 95 CO 0.25 -1.43 -0.10 0.34 -0.00 0.00 0.00 176.95 176.01 1i1y s ASP 96 N 1.56 4.04 0.64 5.86 -1.08 -1.26 -4.74 116.67 121.68 1i1y s ASP 96 Ca 0.56 -0.39 0.42 0.00 -0.52 0.00 0.00 52.55 52.62 1i1y s ASP 96 Cb -0.25 -1.65 2.17 0.00 -1.46 0.00 0.00 42.92 41.73 1i1y s ASP 96 CO 0.21 0.07 2.28 0.08 0.52 0.00 0.00 175.17 178.34 1i1y h ARG 97 N 7.42 0.00 -0.66 4.34 0.11 -1.96 -2.33 114.38 121.29 1i1y h ARG 97 Ca -0.35 0.00 0.00 0.00 0.10 0.00 0.00 59.98 59.73 1i1y h ARG 97 Cb 1.18 0.00 0.00 0.00 1.11 0.00 0.00 29.97 32.26 1i1y h ARG 97 CO 0.59 0.00 0.00 -0.25 0.10 0.00 0.00 179.97 180.41 1i1y n ASP 98 N -3.12 3.77 0.00 0.08 9.92 -1.26 -4.79 116.55 121.15 1i1y n ASP 98 Ca -0.02 -2.46 0.00 0.00 -0.53 0.00 0.00 54.79 51.78 1i1y n ASP 98 Cb 0.13 -0.55 0.00 0.00 -0.64 0.00 0.00 41.12 40.06 1i1y n ASP 98 CO 0.00 0.00 0.00 0.23 0.13 0.00 0.00 177.20 177.56