#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2x4r s ILE 1 N 0.00 3.09 -0.03 1.12 1.01 -1.26 -5.02 121.20 120.10 2x4r s ILE 1 Ca 0.00 0.83 -0.01 0.00 0.00 0.00 0.00 60.65 61.47 2x4r s ILE 1 Cb 0.00 -3.53 0.03 0.00 0.01 0.00 0.00 42.46 38.97 2x4r s ILE 1 CO 0.00 0.09 0.06 -1.10 0.00 0.00 0.00 174.94 173.99 2x4r s GLN 2 N 0.53 -0.01 0.00 2.79 -0.21 -1.26 -4.36 119.66 117.15 2x4r s GLN 2 Ca 0.62 0.23 0.06 0.00 0.02 0.00 0.00 55.36 56.30 2x4r s GLN 2 Cb -0.38 -0.24 -0.02 0.00 1.00 0.00 0.00 33.01 33.37 2x4r s GLN 2 CO 0.35 -0.17 -0.19 1.03 -2.12 0.00 0.00 175.29 174.18 2x4r s ARG 3 N 1.13 1.48 0.13 2.91 0.52 0.17 -4.90 118.95 120.38 2x4r s ARG 3 Ca -0.09 -0.76 -0.26 0.00 -0.52 0.00 0.00 55.73 54.10 2x4r s ARG 3 Cb -0.13 -1.47 -0.07 0.00 0.52 0.00 0.00 34.95 33.80 2x4r s ARG 3 CO -0.04 0.40 0.81 0.99 0.02 0.00 0.00 175.30 177.48 2x4r s THR 4 N -0.56 4.48 0.34 0.02 2.01 -1.26 -1.88 115.64 118.78 2x4r s THR 4 Ca 0.07 1.76 -0.28 0.00 0.31 0.00 0.00 61.69 63.56 2x4r s THR 4 Cb -0.08 -4.17 -0.09 0.00 0.01 0.00 0.00 72.50 68.17 2x4r s THR 4 CO 0.00 0.44 1.17 -2.84 -0.69 0.00 0.00 174.62 172.70 2x4r s PRO 5 N -0.64 4.37 0.23 4.92 0.02 -1.26 -4.24 135.00 138.39 2x4r s PRO 5 Ca 0.39 1.89 -0.07 0.00 0.02 0.00 0.00 61.00 63.23 2x4r s PRO 5 Cb -0.23 -2.97 -0.06 0.00 0.02 0.00 0.00 34.50 31.26 2x4r s PRO 5 CO 0.26 -0.06 0.51 0.15 -0.33 0.00 0.00 177.00 177.53 2x4r s LYS 6 N -1.85 3.71 -0.04 5.54 1.02 0.16 -4.92 119.74 123.36 2x4r s LYS 6 Ca 0.50 0.12 0.02 0.00 0.02 0.00 0.00 55.97 56.63 2x4r s LYS 6 Cb -0.33 -2.69 0.01 0.00 -0.52 0.00 0.00 37.83 34.31 2x4r s LYS 6 CO 0.42 0.32 -0.08 0.42 -0.92 0.00 0.00 175.35 175.51 2x4r s ILE 7 N -1.86 0.76 -0.05 2.17 1.01 -1.26 -2.21 121.20 119.75 2x4r s ILE 7 Ca 0.45 -0.29 0.02 0.00 0.00 0.00 0.00 60.65 60.83 2x4r s ILE 7 Cb -0.11 -0.71 0.01 0.00 0.01 0.00 0.00 42.46 41.66 2x4r s ILE 7 CO 0.24 0.26 -0.10 -1.10 0.00 0.00 0.00 174.94 174.25 2x4r s GLN 8 N 0.56 1.37 -0.20 2.79 -0.21 -0.79 -5.01 119.66 118.17 2x4r s GLN 8 Ca -0.09 -0.32 -0.02 0.00 0.02 0.00 0.00 55.36 54.95 2x4r s GLN 8 Cb -0.12 -1.19 -0.00 0.00 1.00 0.00 0.00 33.01 32.69 2x4r s GLN 8 CO 0.01 0.01 -0.09 0.08 -2.12 0.00 0.00 175.29 173.18 2x4r s VAL 9 N 0.67 3.02 0.21 1.09 1.01 -1.26 -1.61 120.40 123.52 2x4r s VAL 9 Ca -0.12 -0.62 -0.17 0.00 0.00 0.00 0.00 61.98 61.07 2x4r s VAL 9 Cb -0.15 -2.35 0.02 0.00 0.00 0.00 0.00 36.38 33.91 2x4r s VAL 9 CO 0.02 0.46 0.52 -0.72 0.00 0.00 0.00 175.10 175.38 2x4r s TYR 10 N 1.31 -0.03 0.17 5.22 -0.85 -0.94 -4.64 117.35 117.59 2x4r s TYR 10 Ca 0.04 -0.33 0.00 0.00 -0.52 0.00 0.00 57.07 56.26 2x4r s TYR 10 Cb -0.14 0.36 -0.04 0.00 0.38 0.00 0.00 41.96 42.52 2x4r s TYR 10 CO -0.05 -0.94 0.34 -1.54 -1.52 0.00 0.00 175.55 171.85 2x4r s SER 11 N -2.90 6.37 0.16 -0.18 1.04 -1.26 -0.61 113.70 116.32 2x4r s SER 11 Ca 0.12 0.33 -0.12 0.00 0.48 0.00 0.00 55.95 56.76 2x4r s SER 11 Cb -0.01 -1.98 0.04 0.00 0.10 0.00 0.00 66.02 64.17 2x4r s SER 11 CO -0.00 0.01 1.63 -0.09 0.98 0.00 0.00 173.24 175.76 2x4r h ARG 12 N 2.17 0.90 -5.99 4.02 2.43 -1.60 -3.44 114.38 112.87 2x4r h ARG 12 Ca -0.48 -0.26 -0.59 0.00 -0.81 0.00 0.00 59.98 57.84 2x4r h ARG 12 Cb 1.19 -0.09 -0.11 0.00 -0.42 0.00 0.00 29.97 30.53 2x4r h ARG 12 CO 0.69 0.90 -0.62 -1.01 -1.51 0.00 0.00 179.97 178.42 2x4r s HIS 13 N -5.11 2.53 0.26 2.20 3.76 -1.26 -5.02 115.29 112.64 2x4r s HIS 13 Ca -0.12 -0.46 -0.30 0.00 -0.15 0.00 0.00 55.06 54.03 2x4r s HIS 13 Cb 0.12 -1.50 -0.13 0.00 1.11 0.00 0.00 32.58 32.18 2x4r s HIS 13 CO 0.82 0.48 1.35 -2.30 -0.85 0.00 0.00 174.74 174.25 2x4r n PRO 14 N -0.94 1.98 -2.84 8.40 -0.02 -1.26 -4.90 135.00 135.41 2x4r n PRO 14 Ca -0.04 0.70 -0.41 0.00 -2.02 0.00 0.00 63.50 61.73 2x4r n PRO 14 Cb 0.63 -2.32 -0.04 0.00 -0.02 0.00 0.00 33.50 31.75 2x4r n PRO 14 CO 0.00 0.00 0.00 0.00 1.98 0.00 0.00 175.50 177.48 2x4r s ALA 15 N -0.32 3.25 -0.06 3.55 0.00 -1.26 -5.05 121.76 121.87 2x4r s ALA 15 Ca 0.65 0.40 -0.02 0.00 0.00 0.00 0.00 51.96 52.99 2x4r s ALA 15 Cb -0.64 -3.18 0.04 0.00 0.00 0.00 0.00 23.12 19.34 2x4r s ALA 15 CO 0.53 -0.13 0.12 -1.83 0.00 0.00 0.00 175.76 174.45 2x4r s GLU 16 N 0.67 0.03 0.19 0.00 -1.05 -1.26 -5.05 118.70 112.23 2x4r s GLU 16 Ca 0.45 0.42 -0.32 0.00 -0.15 0.00 0.00 54.97 55.37 2x4r s GLU 16 Cb -0.20 -0.27 -0.15 0.00 -0.44 0.00 0.00 34.13 33.06 2x4r s GLU 16 CO 0.25 -0.24 1.13 0.09 0.95 0.00 0.00 175.26 177.44 2x4r n ASN 17 N 4.77 1.33 0.00 0.83 3.02 -1.26 -2.01 115.26 121.94 2x4r n ASN 17 Ca -0.16 1.15 0.00 0.00 -0.03 0.00 0.00 54.58 55.54 2x4r n ASN 17 Cb 0.50 -1.23 0.00 0.00 -0.61 0.00 0.00 39.78 38.45 2x4r n ASN 17 CO 0.00 0.00 0.00 0.61 -2.62 0.00 0.00 177.26 175.25 2x4r n GLY 18 N 1.89 1.01 3.31 7.41 0.00 0.32 -4.98 105.19 114.15 2x4r n GLY 18 Ca 0.14 0.00 -0.32 0.00 0.00 0.00 0.00 46.02 45.84 2x4r n GLY 18 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 2x4r s LYS 19 N -0.34 2.94 0.34 1.61 1.02 -0.85 -4.98 119.74 119.48 2x4r s LYS 19 Ca 0.00 -0.81 -0.29 0.00 0.02 0.00 0.00 55.97 54.90 2x4r s LYS 19 Cb 0.00 -2.37 -0.11 0.00 -0.52 0.00 0.00 37.83 34.84 2x4r s LYS 19 CO 0.00 0.30 1.38 -1.54 -0.92 0.00 0.00 175.35 174.58 2x4r s SER 20 N 0.06 6.60 0.38 2.83 1.04 -1.26 -3.95 113.70 119.39 2x4r s SER 20 Ca -0.08 2.83 -0.09 0.00 0.48 0.00 0.00 55.95 59.09 2x4r s SER 20 Cb -0.15 -2.66 0.03 0.00 0.10 0.00 0.00 66.02 63.35 2x4r s SER 20 CO 0.05 -0.68 0.65 0.21 0.98 0.00 0.00 173.24 174.46 2x4r s ASN 21 N -0.31 0.50 -0.06 7.02 3.84 0.12 -4.99 114.94 121.06 2x4r s ASN 21 Ca 0.51 -1.35 0.05 0.00 0.21 0.00 0.00 52.86 52.27 2x4r s ASN 21 Cb -0.43 0.78 -0.01 0.00 -0.55 0.00 0.00 41.25 41.04 2x4r s ASN 21 CO 0.56 -1.54 -0.22 -0.36 -2.79 0.00 0.00 177.10 172.76 2x4r s PHE 22 N -2.53 2.53 -0.35 0.43 0.08 -1.26 -0.25 117.98 116.63 2x4r s PHE 22 Ca 0.23 -0.60 -0.18 0.00 0.12 0.00 0.00 56.93 56.50 2x4r s PHE 22 Cb -0.03 -1.63 -0.00 0.00 -0.57 0.00 0.00 43.02 40.78 2x4r s PHE 22 CO 0.16 -0.14 0.50 -1.17 -0.10 0.00 0.00 175.22 174.48 2x4r s LEU 23 N -0.22 4.36 -0.11 -0.37 2.96 0.81 -1.34 118.68 124.78 2x4r s LEU 23 Ca -0.01 -0.05 -0.05 0.00 -0.22 0.00 0.00 54.13 53.80 2x4r s LEU 23 Cb -0.13 -2.57 -0.04 0.00 0.50 0.00 0.00 46.19 43.95 2x4r s LEU 23 CO 0.03 -0.47 0.10 0.20 -1.32 0.00 0.00 176.35 174.88 2x4r s ASN 24 N 1.76 6.02 -0.32 3.68 0.01 0.22 -1.39 114.94 124.93 2x4r s ASN 24 Ca 0.18 0.37 0.01 0.00 -0.71 0.00 0.00 52.86 52.70 2x4r s ASN 24 Cb -0.16 -1.88 0.10 0.00 0.41 0.00 0.00 41.25 39.72 2x4r s ASN 24 CO 0.13 0.40 0.08 0.00 -1.51 0.00 0.00 177.10 176.20 2x4r s TYR 26 N 1.39 3.08 -0.22 0.00 5.04 -0.64 -1.16 117.35 124.84 2x4r s TYR 26 Ca 0.10 0.25 -0.06 0.00 -2.44 0.00 0.00 57.07 54.92 2x4r s TYR 26 Cb -0.18 -3.38 -0.03 0.00 0.35 0.00 0.00 41.96 38.73 2x4r s TYR 26 CO -0.19 -0.80 0.02 0.14 -1.34 0.00 0.00 175.55 173.38 2x4r s VAL 27 N 2.97 4.07 0.20 3.14 -7.23 -0.85 -1.89 120.40 120.81 2x4r s VAL 27 Ca 0.27 -0.26 0.00 0.00 -1.81 0.00 0.00 61.98 60.18 2x4r s VAL 27 Cb -0.13 -2.87 -0.05 0.00 0.56 0.00 0.00 36.38 33.89 2x4r s VAL 27 CO 0.18 0.40 0.07 -0.94 -0.31 0.00 0.00 175.10 174.50 2x4r s SER 28 N 1.22 0.81 -0.53 4.85 1.04 -0.94 -0.69 113.70 119.46 2x4r s SER 28 Ca 0.04 -1.30 0.00 0.00 0.48 0.00 0.00 55.95 55.17 2x4r s SER 28 Cb -0.15 0.22 0.00 0.00 0.10 0.00 0.00 66.02 66.20 2x4r s SER 28 CO 0.02 -0.71 0.00 0.61 0.98 0.00 0.00 173.24 174.14 2x4r n GLY 29 N -0.30 0.75 3.96 7.32 0.00 0.33 -0.67 105.19 116.59 2x4r n GLY 29 Ca -0.02 -0.50 -0.22 0.00 0.00 0.00 0.00 46.02 45.28 2x4r n GLY 29 CO 0.00 0.00 0.00 -0.11 0.00 0.00 0.00 173.32 173.21 2x4r s PHE 30 N -2.08 3.40 -0.29 1.61 -0.71 -1.14 -4.02 117.98 114.75 2x4r s PHE 30 Ca 0.00 0.10 -0.16 0.00 -1.04 0.00 0.00 56.93 55.83 2x4r s PHE 30 Cb 0.00 -1.80 0.16 0.00 -1.21 0.00 0.00 43.02 40.16 2x4r s PHE 30 CO 0.00 0.20 1.01 -1.58 -1.34 0.00 0.00 175.22 173.51 2x4r s HIS 31 N -2.17 -0.52 0.75 3.49 2.46 -0.79 -0.44 115.29 118.07 2x4r s HIS 31 Ca 0.39 1.02 -0.13 0.00 0.47 0.00 0.00 55.06 56.81 2x4r s HIS 31 Cb -0.09 0.31 0.19 0.00 -0.13 0.00 0.00 32.58 32.86 2x4r s HIS 31 CO 0.32 -0.26 0.67 -2.30 -2.47 0.00 0.00 174.74 170.70 2x4r n PRO 32 N 3.80 -2.32 0.04 2.88 -0.02 -1.26 0.45 135.00 138.58 2x4r n PRO 32 Ca -0.17 -1.07 0.13 0.00 -2.02 0.00 0.00 63.50 60.37 2x4r n PRO 32 Cb 0.57 -1.00 0.52 0.00 -0.02 0.00 0.00 33.50 33.57 2x4r n PRO 32 CO 0.00 0.00 0.00 -1.13 1.98 0.00 0.00 175.50 176.35 2x4r n SER 33 N -4.14 0.34 -4.68 2.55 3.41 -1.26 -4.78 113.62 105.06 2x4r n SER 33 Ca 0.09 0.53 -0.42 0.00 -0.26 0.00 0.00 58.87 58.81 2x4r n SER 33 Cb 0.36 -0.63 -0.03 0.00 -0.26 0.00 0.00 64.21 63.66 2x4r n SER 33 CO 0.00 0.00 0.00 -1.81 -0.16 0.00 0.00 175.04 173.07 2x4r s ASP 34 N -3.64 6.80 -0.23 4.04 1.01 -1.26 -4.98 116.67 118.40 2x4r s ASP 34 Ca 0.12 2.14 -0.22 0.00 0.71 0.00 0.00 52.55 55.30 2x4r s ASP 34 Cb 0.16 -2.55 0.06 0.00 1.01 0.00 0.00 42.92 41.60 2x4r s ASP 34 CO 0.55 -0.78 0.64 -0.51 0.21 0.00 0.00 175.17 175.28 2x4r s ILE 35 N 2.81 0.00 -0.25 0.77 2.07 -1.26 -4.63 121.20 120.71 2x4r s ILE 35 Ca 0.66 -0.00 -0.07 0.00 -1.41 0.00 0.00 60.65 59.83 2x4r s ILE 35 Cb -0.32 -0.89 -0.02 0.00 0.13 0.00 0.00 42.46 41.36 2x4r s ILE 35 CO 0.27 -0.00 0.05 -0.70 -1.91 0.00 0.00 174.94 172.64 2x4r s GLU 36 N 0.28 3.55 -0.09 3.50 2.56 -0.50 -5.00 118.70 123.01 2x4r s GLU 36 Ca -0.00 -0.54 0.02 0.00 0.00 0.00 0.00 54.97 54.44 2x4r s GLU 36 Cb -0.04 -3.26 0.02 0.00 2.00 0.00 0.00 34.13 32.84 2x4r s GLU 36 CO 0.01 -0.21 -0.12 0.08 -0.56 0.00 0.00 175.26 174.46 2x4r s VAL 37 N 1.58 1.25 0.08 3.70 1.01 -1.26 -0.98 120.40 125.77 2x4r s VAL 37 Ca 0.06 -0.50 0.09 0.00 0.00 0.00 0.00 61.98 61.63 2x4r s VAL 37 Cb -0.15 -1.16 -0.03 0.00 0.00 0.00 0.00 36.38 35.04 2x4r s VAL 37 CO 0.02 0.39 -0.24 -1.81 0.00 0.00 0.00 175.10 173.46 2x4r s ASP 38 N 0.99 2.87 -0.08 3.32 1.01 0.07 -5.00 116.67 119.86 2x4r s ASP 38 Ca -0.08 -0.64 -0.02 0.00 0.71 0.00 0.00 52.55 52.53 2x4r s ASP 38 Cb -0.15 -0.21 -0.03 0.00 1.01 0.00 0.00 42.92 43.54 2x4r s ASP 38 CO -0.01 0.16 0.01 -0.76 0.21 0.00 0.00 175.17 174.79 2x4r s LEU 39 N -1.60 3.64 -0.04 1.23 1.43 -1.26 -0.99 118.68 121.09 2x4r s LEU 39 Ca 0.10 0.15 0.04 0.00 -1.03 0.00 0.00 54.13 53.40 2x4r s LEU 39 Cb -0.10 -1.86 -0.00 0.00 0.03 0.00 0.00 46.19 44.26 2x4r s LEU 39 CO 0.04 0.37 -0.17 -0.76 0.23 0.00 0.00 176.35 176.05 2x4r s LEU 40 N -0.97 1.93 -0.43 1.79 1.43 0.17 0.09 118.68 122.68 2x4r s LEU 40 Ca 0.14 -0.35 -0.06 0.00 -1.03 0.00 0.00 54.13 52.83 2x4r s LEU 40 Cb -0.11 -0.97 0.11 0.00 0.03 0.00 0.00 46.19 45.25 2x4r s LEU 40 CO 0.03 0.16 0.27 -0.75 0.23 0.00 0.00 176.35 176.29 2x4r s LYS 41 N -0.01 2.25 -0.99 1.70 2.20 0.12 -1.82 119.74 123.20 2x4r s LYS 41 Ca -0.03 -1.77 -0.03 0.00 -0.36 0.00 0.00 55.97 53.78 2x4r s LYS 41 Cb -0.11 -3.74 -0.04 0.00 -1.51 0.00 0.00 37.83 32.43 2x4r s LYS 41 CO 0.02 -1.11 0.85 0.09 -0.36 0.00 0.00 175.35 174.83 2x4r n ASN 42 N 4.75 -4.65 -3.54 1.43 4.13 0.11 -3.72 115.26 113.77 2x4r n ASN 42 Ca -0.05 -0.60 -0.23 0.00 1.68 0.00 0.00 54.58 55.38 2x4r n ASN 42 Cb 0.41 -4.68 0.05 0.00 -1.54 0.00 0.00 39.78 34.02 2x4r n ASN 42 CO 0.00 0.00 0.00 0.61 0.28 0.00 0.00 177.26 178.15 2x4r n GLY 43 N -1.21 -0.82 3.44 7.41 0.00 -1.26 -5.00 105.19 107.76 2x4r n GLY 43 Ca -0.13 0.39 0.01 0.00 0.00 0.00 0.00 46.02 46.28 2x4r n GLY 43 CO 0.00 0.00 0.00 1.85 0.00 0.00 0.00 173.32 175.17 2x4r s GLU 44 N -5.44 0.41 0.21 1.61 2.12 -1.24 -5.12 118.70 111.24 2x4r s GLU 44 Ca 0.31 0.97 -0.32 0.00 0.36 0.00 0.00 54.97 56.29 2x4r s GLU 44 Cb -0.08 0.58 -0.13 0.00 0.26 0.00 0.00 34.13 34.76 2x4r s GLU 44 CO 0.80 -0.19 1.52 -2.13 -0.54 0.00 0.00 175.26 174.71 2x4r n ARG 45 N 5.22 2.18 -3.26 4.30 0.63 -1.26 -0.70 116.66 123.77 2x4r n ARG 45 Ca -0.09 0.78 -0.38 0.00 -0.92 0.00 0.00 57.85 57.24 2x4r n ARG 45 Cb 0.51 -2.51 -0.06 0.00 0.45 0.00 0.00 32.46 30.85 2x4r n ARG 45 CO 0.00 0.00 0.00 0.42 -2.51 0.00 0.00 177.63 175.54 2x4r s ILE 46 N 0.44 4.73 -0.19 5.15 1.01 0.11 -4.83 121.20 127.62 2x4r s ILE 46 Ca 0.73 1.16 0.07 0.00 0.00 0.00 0.00 60.65 62.61 2x4r s ILE 46 Cb -0.64 -3.87 -0.17 0.00 0.01 0.00 0.00 42.46 37.79 2x4r s ILE 46 CO 0.43 0.45 -0.08 -0.62 0.00 0.00 0.00 174.94 175.11 2x4r n GLU 47 N 1.40 0.85 -1.42 2.79 1.02 -1.26 -4.50 120.64 119.51 2x4r n GLU 47 Ca -0.08 0.07 -0.27 0.00 -0.02 0.00 0.00 57.16 56.85 2x4r n GLU 47 Cb 0.51 -1.43 -0.07 0.00 -0.02 0.00 0.00 31.44 30.42 2x4r n GLU 47 CO 0.00 0.00 0.00 1.63 1.18 0.00 0.00 177.13 179.94 2x4r n LYS 48 N -2.91 2.98 -3.99 3.49 4.76 -1.26 -4.92 118.16 116.31 2x4r n LYS 48 Ca -0.33 -2.16 -0.36 0.00 -2.87 0.00 0.00 58.31 52.58 2x4r n LYS 48 Cb 0.96 -2.32 -0.08 0.00 -1.84 0.00 0.00 35.03 31.76 2x4r n LYS 48 CO 0.00 0.00 0.00 0.08 -1.37 0.00 0.00 177.40 176.11 2x4r s VAL 49 N -0.28 5.11 0.39 -0.18 1.01 -1.26 -4.63 120.40 120.56 2x4r s VAL 49 Ca 0.62 0.07 0.08 0.00 0.00 0.00 0.00 61.98 62.74 2x4r s VAL 49 Cb 0.29 -3.24 -0.07 0.00 0.00 0.00 0.00 36.38 33.36 2x4r s VAL 49 CO -0.10 0.56 0.04 -1.61 0.00 0.00 0.00 175.10 174.00 2x4r s GLU 50 N -0.56 2.03 0.06 2.72 2.02 -0.85 -4.98 118.70 119.15 2x4r s GLU 50 Ca 0.11 -1.97 -0.01 0.00 0.02 0.00 0.00 54.97 53.13 2x4r s GLU 50 Cb -0.12 -1.78 -0.04 0.00 0.10 0.00 0.00 34.13 32.29 2x4r s GLU 50 CO 0.02 -0.02 -0.02 -3.38 0.02 0.00 0.00 175.26 171.88 2x4r s HIS 51 N -2.64 0.57 0.85 1.61 -3.43 -1.26 -1.37 115.29 109.62 2x4r s HIS 51 Ca 0.36 -1.09 -0.12 0.00 -0.80 0.00 0.00 55.06 53.41 2x4r s HIS 51 Cb 0.06 -0.40 0.10 0.00 -1.43 0.00 0.00 32.58 30.91 2x4r s HIS 51 CO 0.19 -0.40 1.17 -1.54 -2.00 0.00 0.00 174.74 172.16 2x4r s SER 52 N -2.94 4.10 0.24 7.38 1.04 0.20 -4.98 113.70 118.73 2x4r s SER 52 Ca 0.09 0.84 -0.30 0.00 0.48 0.00 0.00 55.95 57.06 2x4r s SER 52 Cb 0.08 -1.35 -0.09 0.00 0.10 0.00 0.00 66.02 64.77 2x4r s SER 52 CO -0.08 -2.17 1.14 -1.81 0.98 0.00 0.00 173.24 171.30 2x4r s ASP 53 N -4.38 7.18 -0.02 7.02 1.01 -1.26 -4.71 116.67 121.50 2x4r s ASP 53 Ca 0.63 2.26 -0.34 0.00 0.71 0.00 0.00 52.55 55.81 2x4r s ASP 53 Cb -0.12 -2.62 -0.12 0.00 1.01 0.00 0.00 42.92 41.07 2x4r s ASP 53 CO 0.51 -0.25 1.79 -0.11 0.21 0.00 0.00 175.17 177.32 2x4r n LEU 54 N 1.77 3.33 -4.32 1.23 7.94 -1.26 -4.91 117.00 120.78 2x4r n LEU 54 Ca 0.01 1.00 -0.17 0.00 -1.11 0.00 0.00 56.01 55.75 2x4r n LEU 54 Cb 0.45 -1.38 -0.10 0.00 0.53 0.00 0.00 43.42 42.91 2x4r n LEU 54 CO 0.55 -0.13 -0.26 -0.55 -1.11 0.00 0.00 177.39 175.89 2x4r s SER 55 N 3.19 1.33 0.10 1.96 0.15 -1.20 -5.04 113.70 114.19 2x4r s SER 55 Ca 0.89 -1.36 -0.02 0.00 0.70 0.00 0.00 55.95 56.15 2x4r s SER 55 Cb -0.69 0.13 -0.03 0.00 -1.71 0.00 0.00 66.02 63.71 2x4r s SER 55 CO 0.48 -0.70 0.06 0.72 1.20 0.00 0.00 173.24 174.99 2x4r s PHE 56 N -3.69 0.62 0.00 3.44 -0.12 -1.26 -0.78 117.98 116.18 2x4r s PHE 56 Ca 0.36 -1.06 0.00 0.00 -0.05 0.00 0.00 56.93 56.18 2x4r s PHE 56 Cb 0.08 -0.37 0.00 0.00 -0.63 0.00 0.00 43.02 42.10 2x4r s PHE 56 CO 0.13 -0.48 0.00 0.43 -0.05 0.00 0.00 175.22 175.25 2x4r n SER 57 N -0.02 0.00 0.23 1.98 7.64 -0.24 -4.93 113.62 118.27 2x4r n SER 57 Ca -0.10 -0.95 0.07 0.00 1.01 0.00 0.00 58.87 58.90 2x4r n SER 57 Cb 0.62 0.00 0.53 0.00 -1.01 0.00 0.00 64.21 64.36 2x4r n SER 57 CO 0.00 0.00 0.00 0.50 -3.01 0.00 0.00 175.04 172.53 2x4r h LYS 58 N 0.00 0.00 -0.45 1.43 3.64 -2.03 -2.33 116.57 116.83 2x4r h LYS 58 Ca 0.00 0.00 0.00 0.00 -1.27 0.00 0.00 60.65 59.38 2x4r h LYS 58 Cb 0.00 0.00 0.00 0.00 -0.41 0.00 0.00 32.23 31.82 2x4r h LYS 58 CO 0.00 0.22 0.00 -0.40 -2.27 0.00 0.00 179.45 177.00 2x4r n ASP 59 N -4.03 2.38 0.00 4.20 5.68 -1.26 -4.93 116.55 118.60 2x4r n ASP 59 Ca -0.02 -2.00 0.00 0.00 -0.50 0.00 0.00 54.79 52.27 2x4r n ASP 59 Cb 0.29 -0.30 0.00 0.00 -1.14 0.00 0.00 41.12 39.97 2x4r n ASP 59 CO 0.00 0.00 0.00 0.79 -1.33 0.00 0.00 177.20 176.66 2x4r n TRP 60 N 0.80 0.00 -2.31 2.11 7.02 -0.88 -5.02 117.44 119.17 2x4r n TRP 60 Ca 0.15 0.00 -0.38 0.00 -1.02 0.00 0.00 57.50 56.25 2x4r n TRP 60 Cb 0.38 -0.04 -0.02 0.00 -2.42 0.00 0.00 31.31 29.21 2x4r n TRP 60 CO 0.00 0.00 0.00 -1.54 -2.02 0.00 0.00 177.69 174.13 2x4r s SER 61 N -3.92 6.46 0.57 -0.99 1.04 -1.26 -4.60 113.70 111.00 2x4r s SER 61 Ca 0.00 2.31 -0.04 0.00 0.48 0.00 0.00 55.95 58.70 2x4r s SER 61 Cb 0.00 -2.61 0.02 0.00 0.10 0.00 0.00 66.02 63.53 2x4r s SER 61 CO 0.00 -0.72 0.85 -0.36 0.98 0.00 0.00 173.24 173.99 2x4r s PHE 62 N -1.47 3.15 -0.01 5.02 0.08 0.42 -1.08 117.98 124.08 2x4r s PHE 62 Ca 0.59 0.44 -0.13 0.00 0.12 0.00 0.00 56.93 57.94 2x4r s PHE 62 Cb -0.29 -2.71 0.02 0.00 -0.57 0.00 0.00 43.02 39.46 2x4r s PHE 62 CO 0.37 -0.81 0.27 1.52 -0.10 0.00 0.00 175.22 176.46 2x4r s TYR 63 N -2.90 -0.12 0.06 0.36 -0.85 0.04 -0.51 117.35 113.43 2x4r s TYR 63 Ca 0.54 0.15 -0.04 0.00 -0.52 0.00 0.00 57.07 57.20 2x4r s TYR 63 Cb -0.10 0.06 -0.03 0.00 0.38 0.00 0.00 41.96 42.27 2x4r s TYR 63 CO 0.43 -0.37 0.05 -0.51 -1.52 0.00 0.00 175.55 173.63 2x4r s LEU 64 N -1.38 2.09 -0.14 -3.49 1.43 0.13 -3.22 118.68 114.11 2x4r s LEU 64 Ca -0.14 -0.86 0.02 0.00 -1.03 0.00 0.00 54.13 52.13 2x4r s LEU 64 Cb -0.06 0.50 0.01 0.00 0.03 0.00 0.00 46.19 46.68 2x4r s LEU 64 CO 0.03 -0.64 -0.20 -0.22 0.23 0.00 0.00 176.35 175.55 2x4r s LEU 65 N -2.86 2.03 -0.13 1.79 2.96 -1.26 -2.01 118.68 119.20 2x4r s LEU 65 Ca 0.06 -0.58 -0.05 0.00 -0.22 0.00 0.00 54.13 53.33 2x4r s LEU 65 Cb 0.06 -1.38 -0.04 0.00 0.50 0.00 0.00 46.19 45.33 2x4r s LEU 65 CO -0.10 0.05 0.07 -0.31 -1.32 0.00 0.00 176.35 174.73 2x4r s TYR 66 N 0.98 3.34 -0.02 5.38 2.02 -0.31 -0.63 117.35 128.11 2x4r s TYR 66 Ca -0.04 0.27 -0.11 0.00 -0.37 0.00 0.00 57.07 56.83 2x4r s TYR 66 Cb -0.15 -1.93 0.02 0.00 -0.40 0.00 0.00 41.96 39.50 2x4r s TYR 66 CO -0.05 0.47 0.24 1.52 -1.57 0.00 0.00 175.55 176.16 2x4r s TYR 67 N -0.55 -0.12 -0.03 2.71 -0.85 -0.47 0.49 117.35 118.54 2x4r s TYR 67 Ca 0.11 0.19 -0.02 0.00 -0.52 0.00 0.00 57.07 56.83 2x4r s TYR 67 Cb -0.12 0.04 0.01 0.00 0.38 0.00 0.00 41.96 42.28 2x4r s TYR 67 CO 0.02 -0.31 0.07 -0.08 -1.52 0.00 0.00 175.55 173.73 2x4r s THR 68 N -1.11 -0.01 0.17 -3.49 -1.32 -0.48 -2.01 115.64 107.39 2x4r s THR 68 Ca -0.12 0.05 -0.31 0.00 -1.21 0.00 0.00 61.69 60.10 2x4r s THR 68 Cb -0.06 -0.11 -0.09 0.00 -1.51 0.00 0.00 72.50 70.73 2x4r s THR 68 CO 0.03 0.02 1.44 -0.70 -2.21 0.00 0.00 174.62 173.20 2x4r s GLU 69 N 0.30 4.29 0.23 7.08 2.12 -1.26 -0.13 118.70 131.33 2x4r s GLU 69 Ca -0.02 2.21 -0.15 0.00 0.36 0.00 0.00 54.97 57.37 2x4r s GLU 69 Cb -0.03 -3.18 0.01 0.00 0.26 0.00 0.00 34.13 31.18 2x4r s GLU 69 CO -0.01 -0.46 0.51 -0.59 -0.54 0.00 0.00 175.26 174.17 2x4r s PHE 70 N 0.71 0.17 -0.16 5.30 -0.00 0.65 -4.87 117.98 119.78 2x4r s PHE 70 Ca 0.64 -0.54 -0.01 0.00 -0.00 0.00 0.00 56.93 57.02 2x4r s PHE 70 Cb -0.40 0.30 0.04 0.00 -0.00 0.00 0.00 43.02 42.96 2x4r s PHE 70 CO 0.35 -0.99 -0.04 0.99 -0.00 0.00 0.00 175.22 175.53 2x4r s THR 71 N -3.97 0.97 0.62 -4.49 2.01 -1.26 0.15 115.64 109.67 2x4r s THR 71 Ca 0.17 -0.53 -0.18 0.00 0.31 0.00 0.00 61.69 61.46 2x4r s THR 71 Cb -0.01 -1.17 -0.02 0.00 0.01 0.00 0.00 72.50 71.30 2x4r s THR 71 CO 0.05 0.12 1.25 -2.84 -0.69 0.00 0.00 174.62 172.51 2x4r s PRO 72 N 1.69 2.78 0.16 4.92 0.02 -1.25 -4.78 135.00 138.53 2x4r s PRO 72 Ca 0.01 1.93 0.01 0.00 0.02 0.00 0.00 61.00 62.98 2x4r s PRO 72 Cb -0.15 -1.89 -0.04 0.00 0.02 0.00 0.00 34.50 32.44 2x4r s PRO 72 CO -0.07 -1.39 0.01 0.95 -0.33 0.00 0.00 177.00 176.17 2x4r s THR 73 N -1.51 0.56 0.28 0.99 -4.23 -1.26 -0.52 115.64 109.95 2x4r s THR 73 Ca 0.80 -1.96 0.00 0.00 -1.18 0.00 0.00 61.69 59.35 2x4r s THR 73 Cb -0.34 -2.09 0.27 0.00 1.34 0.00 0.00 72.50 71.69 2x4r s THR 73 CO 0.36 -0.49 1.83 -0.08 -0.54 0.00 0.00 174.62 175.70 2x4r h GLU 74 N 2.74 0.93 0.00 3.99 4.81 -1.96 -3.30 114.58 121.79 2x4r h GLU 74 Ca -0.36 -0.06 -0.21 0.00 -0.13 0.00 0.00 59.36 58.60 2x4r h GLU 74 Cb 1.20 -0.21 -0.04 0.00 0.63 0.00 0.00 28.75 30.33 2x4r h GLU 74 CO 0.62 0.62 -2.10 1.63 -0.73 0.00 0.00 179.01 179.05 2x4r n LYS 75 N -4.64 0.92 -2.02 1.92 5.02 -1.26 -5.00 118.16 113.10 2x4r n LYS 75 Ca 0.18 -0.07 -0.39 0.00 -2.02 0.00 0.00 58.31 56.01 2x4r n LYS 75 Cb 0.34 -1.46 0.00 0.00 -0.02 0.00 0.00 35.03 33.90 2x4r n LYS 75 CO 0.00 0.00 0.00 -0.51 -0.52 0.00 0.00 177.40 176.37 2x4r s ASP 76 N -4.83 6.09 0.04 4.39 1.01 -1.24 -5.02 116.67 117.09 2x4r s ASP 76 Ca -0.08 2.64 0.05 0.00 0.71 0.00 0.00 52.55 55.86 2x4r s ASP 76 Cb 0.08 -2.63 -0.04 0.00 1.01 0.00 0.00 42.92 41.34 2x4r s ASP 76 CO 0.75 -1.00 -0.09 -1.61 0.21 0.00 0.00 175.17 173.43 2x4r s GLU 77 N -2.44 2.39 0.01 8.23 2.02 -1.26 -4.81 118.70 122.85 2x4r s GLU 77 Ca 0.61 -0.83 0.01 0.00 0.02 0.00 0.00 54.97 54.78 2x4r s GLU 77 Cb -0.37 -2.42 -0.01 0.00 0.10 0.00 0.00 34.13 31.43 2x4r s GLU 77 CO 0.47 0.57 -0.05 0.71 0.02 0.00 0.00 175.26 176.98 2x4r s TYR 78 N -1.06 0.45 0.27 1.61 2.02 -1.26 0.06 117.35 119.44 2x4r s TYR 78 Ca 0.18 -0.26 -0.18 0.00 -0.37 0.00 0.00 57.07 56.44 2x4r s TYR 78 Cb -0.11 -0.28 0.01 0.00 -0.40 0.00 0.00 41.96 41.18 2x4r s TYR 78 CO 0.09 -0.05 0.64 0.00 -1.57 0.00 0.00 175.55 174.66 2x4r s ALA 79 N -0.68 -0.91 -0.13 3.71 0.00 -0.76 -1.01 121.76 121.98 2x4r s ALA 79 Ca -0.04 -0.49 0.01 0.00 0.00 0.00 0.00 51.96 51.44 2x4r s ALA 79 Cb -0.05 0.92 0.02 0.00 0.00 0.00 0.00 23.12 24.01 2x4r s ALA 79 CO -0.00 -0.98 -0.15 0.00 0.00 0.00 0.00 175.76 174.63 2x4r s ARG 81 N 1.30 4.00 -0.10 0.00 3.52 -0.16 -0.66 118.95 126.86 2x4r s ARG 81 Ca 0.01 -0.31 0.01 0.00 -0.13 0.00 0.00 55.73 55.30 2x4r s ARG 81 Cb -0.14 -3.41 0.02 0.00 -1.56 0.00 0.00 34.95 29.86 2x4r s ARG 81 CO -0.07 0.11 -0.10 0.08 -0.81 0.00 0.00 175.30 174.51 2x4r s VAL 82 N 0.87 1.14 0.03 7.11 1.01 0.75 -0.75 120.40 130.56 2x4r s VAL 82 Ca 0.06 -0.40 0.06 0.00 0.00 0.00 0.00 61.98 61.70 2x4r s VAL 82 Cb -0.13 -1.10 -0.03 0.00 0.00 0.00 0.00 36.38 35.12 2x4r s VAL 82 CO 0.03 0.38 -0.15 0.21 0.00 0.00 0.00 175.10 175.56 2x4r s ASN 83 N 1.30 4.00 0.09 3.32 2.47 -0.16 0.16 114.94 126.12 2x4r s ASN 83 Ca -0.02 -0.36 -0.23 0.00 0.42 0.00 0.00 52.86 52.67 2x4r s ASN 83 Cb -0.14 -0.73 0.06 0.00 -1.45 0.00 0.00 41.25 39.00 2x4r s ASN 83 CO -0.04 0.26 0.57 -2.28 -3.72 0.00 0.00 177.10 171.89 2x4r s HIS 84 N -0.95 -0.49 0.53 0.43 5.65 -1.26 -1.40 115.29 117.79 2x4r s HIS 84 Ca 0.15 0.46 0.25 0.00 0.25 0.00 0.00 55.06 56.17 2x4r s HIS 84 Cb -0.11 0.44 1.39 0.00 -1.18 0.00 0.00 32.58 33.12 2x4r s HIS 84 CO 0.06 -0.73 1.98 -0.24 -0.65 0.00 0.00 174.74 175.16 2x4r h VAL 85 N 2.43 0.72 -0.01 0.89 3.04 -1.95 0.33 116.25 121.71 2x4r h VAL 85 Ca -0.32 -0.01 0.00 0.00 -1.01 0.00 0.00 66.70 65.36 2x4r h VAL 85 Cb 1.25 0.70 0.00 0.00 -2.01 0.00 0.00 31.29 31.22 2x4r h VAL 85 CO 0.40 0.00 -0.01 0.35 -1.01 0.00 0.00 177.57 177.30 2x4r n THR 86 N -4.37 0.00 -4.35 3.17 -2.24 -1.26 -4.73 114.28 100.50 2x4r n THR 86 Ca 0.11 -0.10 -0.34 0.00 -2.27 0.00 0.00 64.05 61.45 2x4r n THR 86 Cb 0.63 -0.10 -0.13 0.00 -2.10 0.00 0.00 70.33 68.64 2x4r n THR 86 CO 0.00 0.00 0.00 -0.76 -0.57 0.00 0.00 175.07 173.74 2x4r s LEU 87 N -2.06 3.10 0.00 3.22 1.43 0.10 -4.97 118.68 119.50 2x4r s LEU 87 Ca 0.42 -0.22 0.24 0.00 -1.03 0.00 0.00 54.13 53.55 2x4r s LEU 87 Cb 0.21 -1.75 1.45 0.00 0.03 0.00 0.00 46.19 46.14 2x4r s LEU 87 CO 0.37 0.12 1.82 -1.54 0.23 0.00 0.00 176.35 177.35 2x4r n SER 88 N 3.83 0.00 -3.63 2.29 3.41 -1.26 -4.65 113.62 113.61 2x4r n SER 88 Ca -0.18 -0.79 -0.03 0.00 -0.26 0.00 0.00 58.87 57.61 2x4r n SER 88 Cb 0.52 0.00 -0.04 0.00 -0.26 0.00 0.00 64.21 64.43 2x4r n SER 88 CO 0.00 0.00 0.00 0.00 -0.16 0.00 0.00 175.04 174.88 2x4r s GLN 89 N -2.00 0.16 0.08 4.33 -2.07 -1.26 -5.13 119.66 113.76 2x4r s GLN 89 Ca 0.37 0.03 -0.37 0.00 -1.82 0.00 0.00 55.36 53.56 2x4r s GLN 89 Cb 0.17 0.07 -0.17 0.00 -1.09 0.00 0.00 33.01 31.99 2x4r s GLN 89 CO 0.28 -0.05 1.33 -2.30 -1.32 0.00 0.00 175.29 173.23 2x4r n PRO 90 N 0.50 1.10 -3.62 9.60 -0.02 -1.26 -4.91 135.00 136.40 2x4r n PRO 90 Ca -0.01 0.40 -0.37 0.00 -2.02 0.00 0.00 63.50 61.49 2x4r n PRO 90 Cb 0.59 -2.04 -0.06 0.00 -0.02 0.00 0.00 33.50 31.97 2x4r n PRO 90 CO 0.00 0.00 0.00 0.21 1.98 0.00 0.00 175.50 177.69 2x4r s LYS 91 N 0.48 3.89 -0.16 -0.52 2.20 0.12 -4.86 119.74 120.89 2x4r s LYS 91 Ca 0.85 0.16 -0.00 0.00 -0.36 0.00 0.00 55.97 56.61 2x4r s LYS 91 Cb -0.97 -3.28 -0.00 0.00 -1.51 0.00 0.00 37.83 32.07 2x4r s LYS 91 CO 0.47 0.57 -0.14 0.42 -0.36 0.00 0.00 175.35 176.32 2x4r s ILE 92 N -0.56 2.79 -0.24 5.43 1.01 -1.26 -0.18 121.20 128.19 2x4r s ILE 92 Ca 0.19 -0.72 -0.01 0.00 0.00 0.00 0.00 60.65 60.11 2x4r s ILE 92 Cb -0.14 -2.19 0.03 0.00 0.01 0.00 0.00 42.46 40.17 2x4r s ILE 92 CO 0.08 0.50 -0.09 -0.69 0.00 0.00 0.00 174.94 174.74 2x4r s VAL 93 N 0.89 2.64 0.45 2.92 1.01 0.17 -4.96 120.40 123.51 2x4r s VAL 93 Ca -0.04 -1.08 -0.20 0.00 0.00 0.00 0.00 61.98 60.67 2x4r s VAL 93 Cb -0.15 -2.33 -0.10 0.00 0.00 0.00 0.00 36.38 33.80 2x4r s VAL 93 CO -0.01 0.23 0.95 -0.75 0.00 0.00 0.00 175.10 175.53 2x4r s LYS 94 N 1.29 4.16 -0.39 2.72 2.20 -1.26 -0.44 119.74 128.01 2x4r s LYS 94 Ca -0.00 1.07 -0.24 0.00 -0.36 0.00 0.00 55.97 56.44 2x4r s LYS 94 Cb -0.16 -2.18 0.02 0.00 -1.51 0.00 0.00 37.83 33.99 2x4r s LYS 94 CO -0.06 -0.08 0.84 -0.46 -0.36 0.00 0.00 175.35 175.23 2x4r s TRP 95 N -2.28 3.06 -0.26 4.03 -0.00 -0.18 -4.85 118.94 118.46 2x4r s TRP 95 Ca 0.61 0.54 -0.15 0.00 -0.00 0.00 0.00 56.10 57.10 2x4r s TRP 95 Cb -0.09 -3.59 -0.04 0.00 -0.00 0.00 0.00 33.47 29.75 2x4r s TRP 95 CO 0.17 -0.85 0.38 0.34 -0.00 0.00 0.00 176.95 176.99 2x4r s ASP 96 N 1.96 6.29 0.15 5.86 2.15 -1.26 -4.78 116.67 127.03 2x4r s ASP 96 Ca 0.34 0.33 0.22 0.00 0.43 0.00 0.00 52.55 53.87 2x4r s ASP 96 Cb -0.12 -2.21 -0.06 0.00 -0.30 0.00 0.00 42.92 40.22 2x4r s ASP 96 CO 0.20 -0.16 0.94 -2.11 -0.17 0.00 0.00 175.17 173.86 2x4r n ARG 97 N 5.15 0.60 0.04 4.34 1.85 -1.26 -4.65 116.66 122.73 2x4r n ARG 97 Ca -0.08 0.06 -0.06 0.00 -1.00 0.00 0.00 57.85 56.76 2x4r n ARG 97 Cb 0.51 -1.76 -0.04 0.00 -1.05 0.00 0.00 32.46 30.12 2x4r n ARG 97 CO 0.00 0.00 0.00 0.22 -0.01 0.00 0.00 177.63 177.84 2x4r h ASP 98 N 0.00 -0.57 0.00 2.89 1.82 -1.96 -3.43 116.42 115.17 2x4r h ASP 98 Ca 0.00 0.06 0.00 0.00 -0.39 0.00 0.00 57.03 56.70 2x4r h ASP 98 Cb 0.99 0.21 0.00 0.00 0.68 0.00 0.00 39.33 41.21 2x4r h ASP 98 CO 0.00 -0.20 0.00 0.80 -1.61 0.00 0.00 179.24 178.23