#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1a1n s GLN 2 N 0.00 1.25 -0.07 6.28 -0.21 -1.26 -4.84 119.66 120.81 1a1n s GLN 2 Ca 0.00 -0.72 0.05 0.00 0.02 0.00 0.00 55.36 54.71 1a1n s GLN 2 Cb 0.00 -1.26 -0.01 0.00 1.00 0.00 0.00 33.01 32.74 1a1n s GLN 2 CO 0.00 0.33 -0.23 1.03 -2.12 0.00 0.00 175.29 174.31 1a1n s ARG 3 N -0.78 2.51 0.43 2.91 0.52 0.28 -4.93 118.95 119.88 1a1n s ARG 3 Ca 0.05 -0.82 -0.23 0.00 -0.52 0.00 0.00 55.73 54.21 1a1n s ARG 3 Cb -0.07 -2.05 -0.08 0.00 0.52 0.00 0.00 34.95 33.26 1a1n s ARG 3 CO 0.00 0.28 1.10 0.99 0.02 0.00 0.00 175.30 177.70 1a1n s THR 4 N 0.06 3.47 0.37 0.02 2.01 -1.26 -1.91 115.64 118.39 1a1n s THR 4 Ca -0.08 1.10 -0.26 0.00 0.31 0.00 0.00 61.69 62.76 1a1n s THR 4 Cb -0.15 -3.56 -0.09 0.00 0.01 0.00 0.00 72.50 68.72 1a1n s THR 4 CO 0.05 -0.01 1.14 -2.16 -0.69 0.00 0.00 174.62 172.94 1a1n s PRO 5 N -2.62 4.22 0.12 4.92 0.04 -1.26 -4.35 135.00 136.07 1a1n s PRO 5 Ca 0.61 1.79 -0.11 0.00 0.04 0.00 0.00 61.00 63.33 1a1n s PRO 5 Cb -0.24 -2.79 -0.06 0.00 0.04 0.00 0.00 34.50 31.45 1a1n s PRO 5 CO 0.30 -0.16 0.46 0.15 0.04 0.00 0.00 177.00 177.79 1a1n s LYS 6 N -2.12 3.83 -0.06 4.56 1.02 0.44 -4.91 119.74 122.50 1a1n s LYS 6 Ca 0.54 0.27 0.02 0.00 0.02 0.00 0.00 55.97 56.82 1a1n s LYS 6 Cb -0.30 -2.93 0.01 0.00 -0.52 0.00 0.00 37.83 34.09 1a1n s LYS 6 CO 0.38 0.50 -0.12 0.42 -0.92 0.00 0.00 175.35 175.62 1a1n s ILE 7 N -1.48 1.07 -0.08 2.17 1.01 -1.26 -2.19 121.20 120.44 1a1n s ILE 7 Ca 0.36 -0.46 0.01 0.00 0.00 0.00 0.00 60.65 60.57 1a1n s ILE 7 Cb -0.14 -0.98 0.02 0.00 0.01 0.00 0.00 42.46 41.37 1a1n s ILE 7 CO 0.19 0.34 -0.10 -1.10 0.00 0.00 0.00 174.94 174.27 1a1n s GLN 8 N 0.57 1.61 -0.18 2.79 -0.21 -0.52 -4.99 119.66 118.73 1a1n s GLN 8 Ca -0.12 -0.34 -0.02 0.00 0.02 0.00 0.00 55.36 54.89 1a1n s GLN 8 Cb -0.14 -1.46 -0.01 0.00 1.00 0.00 0.00 33.01 32.39 1a1n s GLN 8 CO 0.03 -0.09 -0.09 0.08 -2.12 0.00 0.00 175.29 173.10 1a1n s VAL 9 N 1.08 3.16 0.26 1.09 1.01 -1.26 -0.91 120.40 124.82 1a1n s VAL 9 Ca -0.07 -0.59 -0.21 0.00 0.00 0.00 0.00 61.98 61.11 1a1n s VAL 9 Cb -0.14 -2.39 0.05 0.00 0.00 0.00 0.00 36.38 33.89 1a1n s VAL 9 CO -0.01 0.47 0.84 -0.72 0.00 0.00 0.00 175.10 175.68 1a1n s TYR 10 N 1.03 -0.07 0.12 5.22 1.13 -0.83 -4.48 117.35 119.47 1a1n s TYR 10 Ca -0.00 -0.39 0.05 0.00 -1.41 0.00 0.00 57.07 55.32 1a1n s TYR 10 Cb -0.15 0.72 -0.04 0.00 -1.10 0.00 0.00 41.96 41.40 1a1n s TYR 10 CO -0.01 -1.17 0.06 -1.54 -2.51 0.00 0.00 175.55 170.37 1a1n s SER 11 N -3.01 5.25 0.09 -0.18 1.04 -1.26 -0.10 113.70 115.52 1a1n s SER 11 Ca 0.14 -0.16 -0.20 0.00 0.48 0.00 0.00 55.95 56.20 1a1n s SER 11 Cb -0.04 -1.31 -0.09 0.00 0.10 0.00 0.00 66.02 64.68 1a1n s SER 11 CO 0.07 0.13 1.66 -0.09 0.98 0.00 0.00 173.24 175.99 1a1n h ARG 12 N 2.99 0.24 -6.20 4.02 2.43 -1.70 -3.45 114.38 112.71 1a1n h ARG 12 Ca -0.47 -0.04 -0.55 0.00 -0.81 0.00 0.00 59.98 58.11 1a1n h ARG 12 Cb 1.18 -0.04 -0.09 0.00 -0.42 0.00 0.00 29.97 30.60 1a1n h ARG 12 CO 0.62 0.28 -0.62 -1.01 -1.51 0.00 0.00 179.97 177.73 1a1n s HIS 13 N -5.71 2.77 0.26 2.20 3.76 -1.26 -5.05 115.29 112.25 1a1n s HIS 13 Ca -0.13 -0.21 -0.31 0.00 -0.15 0.00 0.00 55.06 54.26 1a1n s HIS 13 Cb 0.07 -1.25 -0.13 0.00 1.11 0.00 0.00 32.58 32.38 1a1n s HIS 13 CO 0.70 0.59 1.39 -2.30 -0.85 0.00 0.00 174.74 174.27 1a1n n PRO 14 N -0.96 2.07 -1.76 8.40 -0.02 -1.26 -4.87 135.00 136.60 1a1n n PRO 14 Ca -0.07 0.73 -0.42 0.00 -2.02 0.00 0.00 63.50 61.73 1a1n n PRO 14 Cb 0.59 -2.38 -0.03 0.00 -0.02 0.00 0.00 33.50 31.66 1a1n n PRO 14 CO 0.00 0.00 0.00 0.00 1.98 0.00 0.00 175.50 177.48 1a1n s ALA 15 N -0.24 3.69 -0.24 3.55 0.00 -1.26 -4.99 121.76 122.26 1a1n s ALA 15 Ca 0.66 1.34 -0.00 0.00 0.00 0.00 0.00 51.96 53.96 1a1n s ALA 15 Cb -0.63 -3.77 0.07 0.00 0.00 0.00 0.00 23.12 18.79 1a1n s ALA 15 CO 0.52 -1.31 0.00 -1.21 0.00 0.00 0.00 175.76 173.76 1a1n s GLU 16 N 3.26 1.20 0.02 0.00 2.02 -1.26 -5.10 118.70 118.83 1a1n s GLU 16 Ca 0.81 -0.92 -0.37 0.00 0.02 0.00 0.00 54.97 54.52 1a1n s GLU 16 Cb -0.43 -2.40 -0.16 0.00 0.10 0.00 0.00 34.13 31.24 1a1n s GLU 16 CO 0.37 -0.70 1.49 0.09 0.02 0.00 0.00 175.26 176.53 1a1n n ASN 17 N 4.77 2.15 0.00 -0.19 3.02 -1.26 0.57 115.26 124.32 1a1n n ASN 17 Ca -0.08 1.10 0.00 0.00 -0.03 0.00 0.00 54.58 55.56 1a1n n ASN 17 Cb 0.44 -1.23 0.00 0.00 -0.61 0.00 0.00 39.78 38.38 1a1n n ASN 17 CO 0.00 0.00 0.00 0.61 -2.62 0.00 0.00 177.26 175.25 1a1n n GLY 18 N 3.11 1.88 3.61 7.41 0.00 -0.52 -4.97 105.19 115.71 1a1n n GLY 18 Ca 0.20 0.00 -0.35 0.00 0.00 0.00 0.00 46.02 45.87 1a1n n GLY 18 CO 0.00 0.00 0.00 1.25 0.00 0.00 0.00 173.32 174.57 1a1n s LYS 19 N -0.26 3.93 0.74 1.61 2.47 0.19 -4.98 119.74 123.45 1a1n s LYS 19 Ca 0.00 -0.36 -0.15 0.00 -1.56 0.00 0.00 55.97 53.90 1a1n s LYS 19 Cb 0.00 -3.23 0.04 0.00 -1.46 0.00 0.00 37.83 33.18 1a1n s LYS 19 CO 0.00 0.21 1.20 0.45 0.16 0.00 0.00 175.35 177.37 1a1n n SER 20 N 3.72 1.29 0.00 1.43 2.88 -1.26 -3.90 113.62 117.78 1a1n n SER 20 Ca -0.16 0.68 0.00 0.00 -1.33 0.00 0.00 58.87 58.05 1a1n n SER 20 Cb 0.52 -1.51 0.00 0.00 -0.75 0.00 0.00 64.21 62.47 1a1n n SER 20 CO 0.00 0.00 0.00 -3.20 -1.23 0.00 0.00 175.04 170.61 1a1n n ASN 21 N -2.59 0.00 -3.78 -3.46 2.85 0.18 -4.95 115.26 103.51 1a1n n ASN 21 Ca 0.14 0.00 -0.16 0.00 -0.11 0.00 0.00 54.58 54.46 1a1n n ASN 21 Cb 0.49 0.00 -0.16 0.00 1.24 0.00 0.00 39.78 41.35 1a1n n ASN 21 CO 0.00 0.00 0.00 -0.36 -2.11 0.00 0.00 177.26 174.79 1a1n s PHE 22 N -2.34 0.10 -0.18 1.20 0.40 -1.26 -1.90 117.98 113.99 1a1n s PHE 22 Ca 0.00 0.11 -0.16 0.00 -0.60 0.00 0.00 56.93 56.27 1a1n s PHE 22 Cb 0.00 -0.29 -0.04 0.00 0.51 0.00 0.00 43.02 43.20 1a1n s PHE 22 CO 0.00 -0.10 0.42 -1.17 0.70 0.00 0.00 175.22 175.07 1a1n s LEU 23 N 1.12 4.18 -0.01 -0.37 2.96 0.71 -1.68 118.68 125.59 1a1n s LEU 23 Ca -0.09 0.59 0.05 0.00 -0.22 0.00 0.00 54.13 54.47 1a1n s LEU 23 Cb -0.13 -2.56 -0.03 0.00 0.50 0.00 0.00 46.19 43.97 1a1n s LEU 23 CO -0.03 -0.06 -0.16 0.20 -1.32 0.00 0.00 176.35 174.99 1a1n s ASN 24 N 0.93 3.95 -0.20 3.68 0.01 0.86 -1.45 114.94 122.71 1a1n s ASN 24 Ca 0.21 -0.29 -0.02 0.00 -0.71 0.00 0.00 52.86 52.05 1a1n s ASN 24 Cb -0.15 -0.75 0.06 0.00 0.41 0.00 0.00 41.25 40.82 1a1n s ASN 24 CO 0.08 0.30 0.01 0.00 -1.51 0.00 0.00 177.10 175.99 1a1n s TYR 26 N 1.76 3.13 -0.15 0.00 5.04 -0.09 -0.95 117.35 126.09 1a1n s TYR 26 Ca -0.02 -0.52 -0.03 0.00 -2.44 0.00 0.00 57.07 54.06 1a1n s TYR 26 Cb -0.17 -2.29 -0.03 0.00 0.35 0.00 0.00 41.96 39.82 1a1n s TYR 26 CO -0.07 -0.41 -0.04 0.14 -1.34 0.00 0.00 175.55 173.82 1a1n s VAL 27 N 1.61 3.86 0.25 3.14 -7.23 -0.71 -1.44 120.40 119.87 1a1n s VAL 27 Ca 0.05 -0.38 -0.10 0.00 -1.81 0.00 0.00 61.98 59.75 1a1n s VAL 27 Cb -0.16 -2.68 -0.01 0.00 0.56 0.00 0.00 36.38 34.09 1a1n s VAL 27 CO 0.05 0.50 0.42 -0.94 -0.31 0.00 0.00 175.10 174.82 1a1n s SER 28 N 0.25 0.05 -1.40 4.85 1.04 -0.93 -0.96 113.70 116.60 1a1n s SER 28 Ca -0.03 -1.06 0.00 0.00 0.48 0.00 0.00 55.95 55.33 1a1n s SER 28 Cb -0.14 0.56 0.00 0.00 0.10 0.00 0.00 66.02 66.54 1a1n s SER 28 CO 0.03 -1.11 0.00 0.61 0.98 0.00 0.00 173.24 173.75 1a1n n GLY 29 N -0.38 1.39 3.84 7.32 0.00 -0.81 -0.42 105.19 116.13 1a1n n GLY 29 Ca -0.01 -0.41 -0.23 0.00 0.00 0.00 0.00 46.02 45.38 1a1n n GLY 29 CO 0.00 0.00 0.00 -0.11 0.00 0.00 0.00 173.32 173.21 1a1n s PHE 30 N -2.49 3.16 -0.28 1.61 -0.12 -1.21 -4.46 117.98 114.19 1a1n s PHE 30 Ca 0.00 -0.08 -0.19 0.00 -0.05 0.00 0.00 56.93 56.62 1a1n s PHE 30 Cb 0.00 -1.45 0.10 0.00 -0.63 0.00 0.00 43.02 41.05 1a1n s PHE 30 CO 0.00 0.51 0.83 -1.58 -0.05 0.00 0.00 175.22 174.93 1a1n s HIS 31 N -2.03 -0.80 0.84 3.49 2.46 -0.80 -1.30 115.29 117.15 1a1n s HIS 31 Ca 0.33 1.68 -0.14 0.00 0.47 0.00 0.00 55.06 57.39 1a1n s HIS 31 Cb -0.08 0.46 0.21 0.00 -0.13 0.00 0.00 32.58 33.03 1a1n s HIS 31 CO 0.25 -0.39 0.77 -0.35 -2.47 0.00 0.00 174.74 172.55 1a1n n PRO 32 N 3.59 -2.39 0.16 2.88 -0.04 -1.26 -0.56 135.00 137.39 1a1n n PRO 32 Ca -0.18 -1.23 0.04 0.00 -0.04 0.00 0.00 63.50 62.09 1a1n n PRO 32 Cb 0.58 -1.13 0.15 0.00 -0.04 0.00 0.00 33.50 33.06 1a1n n PRO 32 CO 0.00 0.00 0.00 0.66 -0.04 0.00 0.00 175.50 176.12 1a1n h SER 33 N -2.14 0.00 -3.02 3.54 4.64 -1.99 -3.46 113.55 111.13 1a1n h SER 33 Ca -0.29 0.00 -0.53 0.00 -0.47 0.00 0.00 61.79 60.51 1a1n h SER 33 Cb 0.87 0.00 0.06 0.00 -0.31 0.00 0.00 62.40 63.02 1a1n h SER 33 CO 0.19 0.46 0.89 -1.81 -0.87 0.00 0.00 176.83 175.69 1a1n s ASP 34 N -6.43 6.49 -0.12 4.97 1.01 -1.26 -4.97 116.67 116.36 1a1n s ASP 34 Ca 0.02 2.78 -0.29 0.00 0.71 0.00 0.00 52.55 55.77 1a1n s ASP 34 Cb 0.09 -2.61 0.08 0.00 1.01 0.00 0.00 42.92 41.48 1a1n s ASP 34 CO 0.72 -0.86 0.73 -0.51 0.21 0.00 0.00 175.17 175.46 1a1n s ILE 35 N 0.65 0.00 -0.16 0.77 2.07 -1.26 -4.63 121.20 118.63 1a1n s ILE 35 Ca 0.68 0.00 0.02 0.00 -1.41 0.00 0.00 60.65 59.93 1a1n s ILE 35 Cb -0.46 -1.00 0.01 0.00 0.13 0.00 0.00 42.46 41.14 1a1n s ILE 35 CO 0.38 0.00 -0.20 -0.70 -1.91 0.00 0.00 174.94 172.51 1a1n s GLU 36 N -0.77 3.04 -0.06 3.50 2.12 0.14 -4.99 118.70 121.68 1a1n s GLU 36 Ca -0.07 -0.83 0.02 0.00 0.36 0.00 0.00 54.97 54.45 1a1n s GLU 36 Cb -0.01 -2.52 0.01 0.00 0.26 0.00 0.00 34.13 31.87 1a1n s GLU 36 CO 0.07 -0.08 -0.12 0.08 -0.54 0.00 0.00 175.26 174.67 1a1n s VAL 37 N 0.98 1.12 0.03 3.70 1.01 -1.26 -1.02 120.40 124.97 1a1n s VAL 37 Ca -0.03 -0.48 0.03 0.00 0.00 0.00 0.00 61.98 61.51 1a1n s VAL 37 Cb -0.15 -1.02 -0.02 0.00 0.00 0.00 0.00 36.38 35.20 1a1n s VAL 37 CO -0.05 0.35 -0.09 -1.81 0.00 0.00 0.00 175.10 173.49 1a1n s ASP 38 N 0.62 1.07 -0.16 3.32 1.01 -0.19 -4.97 116.67 117.38 1a1n s ASP 38 Ca -0.14 -0.42 -0.07 0.00 0.71 0.00 0.00 52.55 52.63 1a1n s ASP 38 Cb -0.15 -0.03 -0.04 0.00 1.01 0.00 0.00 42.92 43.70 1a1n s ASP 38 CO 0.03 -0.07 0.08 -0.76 0.21 0.00 0.00 175.17 174.66 1a1n s LEU 39 N -1.12 3.94 -0.07 1.23 1.02 -1.26 0.21 118.68 122.62 1a1n s LEU 39 Ca -0.04 0.18 0.03 0.00 0.02 0.00 0.00 54.13 54.33 1a1n s LEU 39 Cb -0.08 -1.98 -0.02 0.00 0.02 0.00 0.00 46.19 44.14 1a1n s LEU 39 CO 0.01 0.25 -0.18 -0.76 0.02 0.00 0.00 176.35 175.69 1a1n s LEU 40 N -0.08 2.49 -0.37 1.79 1.43 0.11 -0.65 118.68 123.40 1a1n s LEU 40 Ca 0.07 -0.34 -0.04 0.00 -1.03 0.00 0.00 54.13 52.79 1a1n s LEU 40 Cb -0.12 -1.50 0.07 0.00 0.03 0.00 0.00 46.19 44.67 1a1n s LEU 40 CO 0.01 0.26 0.14 -1.59 0.23 0.00 0.00 176.35 175.40 1a1n s LYS 41 N -0.24 2.36 -1.20 1.70 -2.85 0.53 -1.08 119.74 118.96 1a1n s LYS 41 Ca 0.00 -1.48 -0.07 0.00 -1.00 0.00 0.00 55.97 53.43 1a1n s LYS 41 Cb -0.13 -3.49 0.01 0.00 -2.06 0.00 0.00 37.83 32.16 1a1n s LYS 41 CO 0.03 -0.85 1.04 0.09 0.10 0.00 0.00 175.35 175.77 1a1n n ASN 42 N 4.71 -5.43 0.00 0.03 3.02 0.13 -2.21 115.26 115.51 1a1n n ASN 42 Ca -0.09 -0.49 0.00 0.00 -0.03 0.00 0.00 54.58 53.97 1a1n n ASN 42 Cb 0.43 -4.58 0.00 0.00 -0.61 0.00 0.00 39.78 35.02 1a1n n ASN 42 CO 0.00 0.00 0.00 0.61 -2.62 0.00 0.00 177.26 175.25 1a1n n GLY 43 N -1.76 2.21 3.66 7.41 0.00 -1.26 -5.04 105.19 110.41 1a1n n GLY 43 Ca -0.03 0.00 -0.35 0.00 0.00 0.00 0.00 46.02 45.64 1a1n n GLY 43 CO 0.00 0.00 0.00 -0.54 0.00 0.00 0.00 173.32 172.78 1a1n s GLU 44 N -0.43 3.25 -0.02 1.61 2.02 -0.94 -4.99 118.70 119.20 1a1n s GLU 44 Ca 0.00 -0.39 -0.30 0.00 0.02 0.00 0.00 54.97 54.30 1a1n s GLU 44 Cb 0.00 -2.90 -0.07 0.00 0.10 0.00 0.00 34.13 31.26 1a1n s GLU 44 CO 0.00 0.58 1.79 0.50 0.02 0.00 0.00 175.26 178.16 1a1n s ARG 45 N -0.55 4.16 0.34 1.61 3.52 -1.26 -0.34 118.95 126.43 1a1n s ARG 45 Ca 0.10 2.37 -0.27 0.00 -0.13 0.00 0.00 55.73 57.80 1a1n s ARG 45 Cb -0.12 -4.06 -0.09 0.00 -1.56 0.00 0.00 34.95 29.12 1a1n s ARG 45 CO 0.02 -0.90 1.07 0.42 -0.81 0.00 0.00 175.30 175.11 1a1n s ILE 46 N 4.23 3.59 -0.10 4.11 1.01 0.17 -4.93 121.20 129.29 1a1n s ILE 46 Ca 0.80 1.41 -0.02 0.00 0.00 0.00 0.00 60.65 62.84 1a1n s ILE 46 Cb -0.37 -3.82 -0.01 0.00 0.01 0.00 0.00 42.46 38.26 1a1n s ILE 46 CO 0.35 0.19 -0.05 -0.33 0.00 0.00 0.00 174.94 175.10 1a1n h GLU 47 N 3.18 0.00 -1.66 2.79 5.08 -1.94 -3.41 114.58 118.63 1a1n h GLU 47 Ca -0.47 0.00 0.00 0.00 -1.00 0.00 0.00 59.36 57.89 1a1n h GLU 47 Cb 1.21 0.00 0.00 0.00 0.50 0.00 0.00 28.75 30.46 1a1n h GLU 47 CO 0.65 0.00 0.00 0.36 -1.00 0.00 0.00 179.01 179.02 1a1n n LYS 48 N -4.40 0.64 -2.20 2.33 0.00 -1.26 -4.91 118.16 108.36 1a1n n LYS 48 Ca -0.02 0.00 -0.41 0.00 -0.00 0.00 0.00 58.31 57.88 1a1n n LYS 48 Cb 0.07 -1.18 -0.03 0.00 -0.00 0.00 0.00 35.03 33.89 1a1n n LYS 48 CO 0.00 0.00 0.00 0.08 0.00 0.00 0.00 177.40 177.48 1a1n s VAL 49 N 0.53 3.05 0.43 0.58 1.01 -1.26 -4.95 120.40 119.80 1a1n s VAL 49 Ca 0.00 0.94 0.06 0.00 0.00 0.00 0.00 61.98 62.99 1a1n s VAL 49 Cb 0.00 -3.60 -0.05 0.00 0.00 0.00 0.00 36.38 32.72 1a1n s VAL 49 CO 0.00 0.18 0.09 -1.61 0.00 0.00 0.00 175.10 173.76 1a1n s GLU 50 N -0.82 2.10 0.10 2.72 2.02 -0.87 -4.97 118.70 118.98 1a1n s GLU 50 Ca 0.53 -2.06 -0.13 0.00 0.02 0.00 0.00 54.97 53.33 1a1n s GLU 50 Cb -0.37 -1.77 0.02 0.00 0.10 0.00 0.00 34.13 32.11 1a1n s GLU 50 CO 0.43 -0.15 0.32 -3.38 0.02 0.00 0.00 175.26 172.50 1a1n s HIS 51 N -2.70 -0.08 0.86 1.61 -3.43 -1.26 -1.35 115.29 108.94 1a1n s HIS 51 Ca 0.33 -0.23 -0.12 0.00 -0.80 0.00 0.00 55.06 54.24 1a1n s HIS 51 Cb 0.06 0.13 0.11 0.00 -1.43 0.00 0.00 32.58 31.45 1a1n s HIS 51 CO 0.17 -0.61 1.10 -1.54 -2.00 0.00 0.00 174.74 171.86 1a1n s SER 52 N -2.65 3.87 0.29 7.38 1.04 -0.03 -4.98 113.70 118.62 1a1n s SER 52 Ca 0.02 1.37 -0.28 0.00 0.48 0.00 0.00 55.95 57.54 1a1n s SER 52 Cb 0.02 -2.07 -0.09 0.00 0.10 0.00 0.00 66.02 63.98 1a1n s SER 52 CO -0.10 -2.37 1.02 -1.81 0.98 0.00 0.00 173.24 170.96 1a1n s ASP 53 N -3.66 7.32 0.16 7.02 1.01 -1.26 -4.78 116.67 122.48 1a1n s ASP 53 Ca 0.62 2.08 -0.33 0.00 0.71 0.00 0.00 52.55 55.63 1a1n s ASP 53 Cb -0.16 -2.61 -0.13 0.00 1.01 0.00 0.00 42.92 41.03 1a1n s ASP 53 CO 0.56 -0.09 1.65 -0.11 0.21 0.00 0.00 175.17 177.39 1a1n n LEU 54 N 1.02 3.45 -4.08 1.23 7.94 -1.26 -4.95 117.00 120.33 1a1n n LEU 54 Ca -0.00 1.06 -0.12 0.00 -1.11 0.00 0.00 56.01 55.84 1a1n n LEU 54 Cb 0.47 -1.48 -0.06 0.00 0.53 0.00 0.00 43.42 42.89 1a1n n LEU 54 CO 0.50 -0.10 0.08 -0.55 -1.11 0.00 0.00 177.39 176.20 1a1n s SER 55 N 1.26 0.45 0.15 1.96 0.15 -1.25 -5.07 113.70 111.35 1a1n s SER 55 Ca 0.79 -1.29 -0.05 0.00 0.70 0.00 0.00 55.95 56.10 1a1n s SER 55 Cb -0.61 0.58 -0.03 0.00 -1.71 0.00 0.00 66.02 64.25 1a1n s SER 55 CO 0.37 -1.15 0.18 0.72 1.20 0.00 0.00 173.24 174.55 1a1n s PHE 56 N -3.60 0.67 0.73 3.44 -0.71 -1.26 -2.06 117.98 115.19 1a1n s PHE 56 Ca 0.30 -1.02 -0.04 0.00 -1.04 0.00 0.00 56.93 55.12 1a1n s PHE 56 Cb 0.01 -0.28 0.11 0.00 -1.21 0.00 0.00 43.02 41.65 1a1n s PHE 56 CO 0.15 -0.63 1.02 -1.12 -1.34 0.00 0.00 175.22 173.30 1a1n s SER 57 N -3.02 4.37 0.53 1.98 0.01 0.12 -4.94 113.70 112.74 1a1n s SER 57 Ca 0.22 -0.04 0.20 0.00 1.31 0.00 0.00 55.95 57.64 1a1n s SER 57 Cb 0.05 -0.41 1.37 0.00 0.21 0.00 0.00 66.02 67.24 1a1n s SER 57 CO 0.02 -1.85 2.11 0.11 0.41 0.00 0.00 173.24 174.03 1a1n h LYS 58 N -0.64 0.00 -0.44 12.44 1.57 -2.03 0.03 116.57 127.49 1a1n h LYS 58 Ca -0.40 0.00 0.00 0.00 -1.87 0.00 0.00 60.65 58.38 1a1n h LYS 58 Cb 1.28 0.00 0.00 0.00 0.08 0.00 0.00 32.23 33.59 1a1n h LYS 58 CO 0.46 0.00 0.00 -0.40 -0.57 0.00 0.00 179.45 178.94 1a1n n ASP 59 N -4.40 1.67 0.00 0.86 5.75 -1.26 -4.92 116.55 114.25 1a1n n ASP 59 Ca 0.01 -2.10 0.00 0.00 -0.01 0.00 0.00 54.79 52.69 1a1n n ASP 59 Cb 0.26 -0.29 0.00 0.00 -1.03 0.00 0.00 41.12 40.06 1a1n n ASP 59 CO 0.00 0.00 0.00 0.79 -0.11 0.00 0.00 177.20 177.88 1a1n n TRP 60 N 0.19 0.00 -2.42 2.11 7.02 -0.00 -5.01 117.44 119.34 1a1n n TRP 60 Ca 0.08 0.00 -0.38 0.00 -1.02 0.00 0.00 57.50 56.19 1a1n n TRP 60 Cb 0.31 -0.30 -0.03 0.00 -2.42 0.00 0.00 31.31 28.87 1a1n n TRP 60 CO 0.00 0.00 0.00 -1.54 -2.02 0.00 0.00 177.69 174.13 1a1n s SER 61 N -3.36 6.68 0.59 -0.99 1.04 -1.26 -4.68 113.70 111.71 1a1n s SER 61 Ca 0.00 2.20 -0.08 0.00 0.48 0.00 0.00 55.95 58.55 1a1n s SER 61 Cb 0.00 -2.60 -0.02 0.00 0.10 0.00 0.00 66.02 63.50 1a1n s SER 61 CO 0.00 -0.56 0.93 -0.36 0.98 0.00 0.00 173.24 174.24 1a1n s PHE 62 N -1.50 3.45 -0.06 5.02 0.08 -0.42 -0.71 117.98 123.84 1a1n s PHE 62 Ca 0.56 0.93 -0.12 0.00 0.12 0.00 0.00 56.93 58.42 1a1n s PHE 62 Cb -0.27 -2.66 0.02 0.00 -0.57 0.00 0.00 43.02 39.54 1a1n s PHE 62 CO 0.34 -0.69 0.29 1.52 -0.10 0.00 0.00 175.22 176.57 1a1n s TYR 63 N -3.03 -0.24 -0.02 0.36 -0.85 -0.87 -1.93 117.35 110.76 1a1n s TYR 63 Ca 0.53 0.51 -0.07 0.00 -0.52 0.00 0.00 57.07 57.52 1a1n s TYR 63 Cb -0.11 0.09 0.01 0.00 0.38 0.00 0.00 41.96 42.33 1a1n s TYR 63 CO 0.48 -0.26 0.15 -0.51 -1.52 0.00 0.00 175.55 173.89 1a1n s LEU 64 N -0.58 1.46 -0.17 -3.49 1.43 -0.14 -3.84 118.68 113.35 1a1n s LEU 64 Ca -0.07 0.02 -0.01 0.00 -1.03 0.00 0.00 54.13 53.03 1a1n s LEU 64 Cb -0.04 0.65 -0.01 0.00 0.03 0.00 0.00 46.19 46.82 1a1n s LEU 64 CO 0.02 -0.25 -0.10 -0.22 0.23 0.00 0.00 176.35 176.03 1a1n s LEU 65 N -0.80 2.74 -0.12 1.79 2.96 -1.26 -1.74 118.68 122.24 1a1n s LEU 65 Ca -0.09 -0.38 -0.02 0.00 -0.22 0.00 0.00 54.13 53.42 1a1n s LEU 65 Cb -0.05 -1.65 -0.03 0.00 0.50 0.00 0.00 46.19 44.96 1a1n s LEU 65 CO 0.01 0.08 -0.03 -0.31 -1.32 0.00 0.00 176.35 174.78 1a1n s TYR 66 N 0.86 3.04 0.07 5.38 1.51 -0.13 -0.85 117.35 127.24 1a1n s TYR 66 Ca -0.03 -0.07 -0.15 0.00 -1.01 0.00 0.00 57.07 55.80 1a1n s TYR 66 Cb -0.15 -1.85 0.03 0.00 -0.11 0.00 0.00 41.96 39.88 1a1n s TYR 66 CO 0.00 0.20 0.36 1.52 -1.11 0.00 0.00 175.55 176.52 1a1n s TYR 67 N -0.27 -0.16 -0.08 2.71 1.13 -0.46 -0.16 117.35 120.07 1a1n s TYR 67 Ca 0.05 -0.02 -0.24 0.00 -1.41 0.00 0.00 57.07 55.45 1a1n s TYR 67 Cb -0.13 0.17 0.05 0.00 -1.10 0.00 0.00 41.96 40.95 1a1n s TYR 67 CO 0.02 -0.58 0.54 -0.08 -2.51 0.00 0.00 175.55 172.94 1a1n s THR 68 N -2.99 0.02 0.34 -3.49 -1.32 -0.53 -2.05 115.64 105.61 1a1n s THR 68 Ca -0.02 -0.14 -0.29 0.00 -1.21 0.00 0.00 61.69 60.03 1a1n s THR 68 Cb 0.00 -0.84 -0.10 0.00 -1.51 0.00 0.00 72.50 70.05 1a1n s THR 68 CO -0.06 -0.08 1.34 -0.70 -2.21 0.00 0.00 174.62 172.91 1a1n s GLU 69 N -0.89 4.31 0.11 7.08 -6.30 -1.26 -0.21 118.70 121.54 1a1n s GLU 69 Ca -0.09 2.28 -0.25 0.00 -2.50 0.00 0.00 54.97 54.41 1a1n s GLU 69 Cb -0.02 -3.06 0.08 0.00 0.00 0.00 0.00 34.13 31.13 1a1n s GLU 69 CO 0.06 -0.26 0.72 -0.59 0.02 0.00 0.00 175.26 175.22 1a1n s PHE 70 N -1.08 -0.43 -0.26 5.30 -0.71 -0.80 -4.80 117.98 115.20 1a1n s PHE 70 Ca 0.50 0.23 0.01 0.00 -1.04 0.00 0.00 56.93 56.63 1a1n s PHE 70 Cb -0.41 0.57 0.07 0.00 -1.21 0.00 0.00 43.02 42.04 1a1n s PHE 70 CO 0.54 -0.77 -0.04 0.99 -1.34 0.00 0.00 175.22 174.61 1a1n s THR 71 N -3.52 1.69 0.96 -4.49 2.01 -1.26 0.47 115.64 111.50 1a1n s THR 71 Ca 0.04 -1.47 -0.11 0.00 0.31 0.00 0.00 61.69 60.46 1a1n s THR 71 Cb -0.01 -1.99 0.17 0.00 0.01 0.00 0.00 72.50 70.67 1a1n s THR 71 CO -0.10 -0.21 1.11 -2.84 -0.69 0.00 0.00 174.62 171.90 1a1n s PRO 72 N 1.29 0.68 0.15 4.92 0.02 -1.25 -4.78 135.00 136.03 1a1n s PRO 72 Ca -0.03 1.34 -0.21 0.00 0.02 0.00 0.00 61.00 62.12 1a1n s PRO 72 Cb -0.19 -1.70 0.06 0.00 0.02 0.00 0.00 34.50 32.68 1a1n s PRO 72 CO -0.08 -2.79 0.54 0.95 -0.33 0.00 0.00 177.00 175.29 1a1n s THR 73 N -2.64 0.02 -0.77 0.99 -4.23 -1.26 -1.44 115.64 106.32 1a1n s THR 73 Ca 0.67 -0.21 0.23 0.00 -1.18 0.00 0.00 61.69 61.20 1a1n s THR 73 Cb -0.23 -1.09 0.22 0.00 1.34 0.00 0.00 72.50 72.75 1a1n s THR 73 CO 0.59 -0.09 1.71 -0.62 -0.54 0.00 0.00 174.62 175.67 1a1n n GLU 74 N -0.34 0.13 -0.07 3.99 -0.58 -1.26 -4.00 120.64 118.51 1a1n n GLU 74 Ca -0.16 0.25 -0.06 0.00 -0.42 0.00 0.00 57.16 56.77 1a1n n GLU 74 Cb 0.64 -1.69 -0.02 0.00 -0.57 0.00 0.00 31.44 29.80 1a1n n GLU 74 CO 0.00 0.00 0.00 0.36 -0.48 0.00 0.00 177.13 177.01 1a1n n LYS 75 N -1.93 0.46 -1.65 3.49 2.85 -1.26 -4.98 118.16 115.15 1a1n n LYS 75 Ca 0.04 0.44 -0.45 0.00 -1.05 0.00 0.00 58.31 57.29 1a1n n LYS 75 Cb 0.29 -1.61 -0.03 0.00 -0.65 0.00 0.00 35.03 33.03 1a1n n LYS 75 CO 0.00 0.00 0.00 -0.25 -0.05 0.00 0.00 177.40 177.10 1a1n n ASP 76 N -4.53 2.42 -4.67 -5.58 8.00 -1.26 -5.00 116.55 105.93 1a1n n ASP 76 Ca -0.09 1.15 -0.35 0.00 0.71 0.00 0.00 54.79 56.21 1a1n n ASP 76 Cb 0.32 -1.38 -0.10 0.00 -0.02 0.00 0.00 41.12 39.94 1a1n n ASP 76 CO 0.00 0.00 0.00 -1.61 -0.39 0.00 0.00 177.20 175.20 1a1n s GLU 77 N -0.51 3.10 0.13 -1.24 2.02 -1.26 -4.75 118.70 116.19 1a1n s GLU 77 Ca 0.68 -0.41 0.09 0.00 0.02 0.00 0.00 54.97 55.35 1a1n s GLU 77 Cb -0.69 -2.83 -0.04 0.00 0.10 0.00 0.00 34.13 30.67 1a1n s GLU 77 CO 0.51 0.64 -0.21 0.71 0.02 0.00 0.00 175.26 176.94 1a1n s TYR 78 N -0.71 1.86 0.23 1.61 2.02 -1.26 0.22 117.35 121.32 1a1n s TYR 78 Ca 0.11 -0.43 -0.19 0.00 -0.37 0.00 0.00 57.07 56.20 1a1n s TYR 78 Cb -0.12 -0.98 0.02 0.00 -0.40 0.00 0.00 41.96 40.49 1a1n s TYR 78 CO 0.02 0.27 0.60 0.00 -1.57 0.00 0.00 175.55 174.87 1a1n s ALA 79 N -1.47 -1.01 -0.13 3.71 0.00 -0.24 -1.45 121.76 121.17 1a1n s ALA 79 Ca 0.11 -0.28 0.02 0.00 0.00 0.00 0.00 51.96 51.81 1a1n s ALA 79 Cb -0.08 0.89 -0.00 0.00 0.00 0.00 0.00 23.12 23.92 1a1n s ALA 79 CO 0.05 -0.89 -0.19 0.00 0.00 0.00 0.00 175.76 174.73 1a1n s ARG 81 N 0.57 3.81 -0.07 0.00 3.52 0.13 -1.31 118.95 125.59 1a1n s ARG 81 Ca -0.11 -0.41 0.03 0.00 -0.13 0.00 0.00 55.73 55.11 1a1n s ARG 81 Cb -0.16 -3.34 0.01 0.00 -1.56 0.00 0.00 34.95 29.89 1a1n s ARG 81 CO 0.04 -0.04 -0.16 0.08 -0.81 0.00 0.00 175.30 174.41 1a1n s VAL 82 N 1.23 1.40 -0.04 7.11 1.01 -0.25 -1.02 120.40 129.84 1a1n s VAL 82 Ca 0.05 -0.64 0.04 0.00 0.00 0.00 0.00 61.98 61.43 1a1n s VAL 82 Cb -0.14 -1.25 -0.00 0.00 0.00 0.00 0.00 36.38 34.99 1a1n s VAL 82 CO 0.04 0.41 -0.17 0.21 0.00 0.00 0.00 175.10 175.60 1a1n s ASN 83 N 0.52 2.13 0.07 3.32 3.04 -0.19 -0.82 114.94 123.01 1a1n s ASN 83 Ca -0.15 -0.35 -0.13 0.00 0.04 0.00 0.00 52.86 52.27 1a1n s ASN 83 Cb -0.16 -0.62 0.02 0.00 -1.54 0.00 0.00 41.25 38.95 1a1n s ASN 83 CO 0.05 0.15 0.30 -2.28 -3.04 0.00 0.00 177.10 172.28 1a1n s HIS 84 N 0.08 -0.08 0.39 0.43 2.46 -1.26 -0.68 115.29 116.62 1a1n s HIS 84 Ca -0.05 -0.13 0.14 0.00 0.47 0.00 0.00 55.06 55.49 1a1n s HIS 84 Cb -0.12 0.10 0.98 0.00 -0.13 0.00 0.00 32.58 33.41 1a1n s HIS 84 CO 0.02 -0.55 1.85 -0.24 -2.47 0.00 0.00 174.74 173.35 1a1n h VAL 85 N 2.98 0.72 0.00 0.89 3.04 -1.96 0.16 116.25 122.08 1a1n h VAL 85 Ca -0.32 -0.18 0.00 0.00 -1.01 0.00 0.00 66.70 65.19 1a1n h VAL 85 Cb 1.21 0.15 0.00 0.00 -2.01 0.00 0.00 31.29 30.64 1a1n h VAL 85 CO 0.48 0.10 0.00 0.35 -1.01 0.00 0.00 177.57 177.48 1a1n n THR 86 N -4.56 0.95 -4.14 3.17 -2.24 -1.26 -4.71 114.28 101.49 1a1n n THR 86 Ca 0.19 0.24 -0.34 0.00 -2.27 0.00 0.00 64.05 61.87 1a1n n THR 86 Cb 0.63 -0.98 -0.10 0.00 -2.10 0.00 0.00 70.33 67.77 1a1n n THR 86 CO 0.00 0.00 0.00 -0.76 -0.57 0.00 0.00 175.07 173.74 1a1n s LEU 87 N -2.97 3.63 0.16 3.22 1.43 0.55 -4.99 118.68 119.71 1a1n s LEU 87 Ca 0.08 0.02 -0.04 0.00 -1.03 0.00 0.00 54.13 53.15 1a1n s LEU 87 Cb 0.10 -1.90 0.01 0.00 0.03 0.00 0.00 46.19 44.42 1a1n s LEU 87 CO 0.27 0.18 1.40 0.77 0.23 0.00 0.00 176.35 179.20 1a1n h SER 88 N 6.64 0.60 -4.74 2.29 4.64 -1.84 -3.44 113.55 117.71 1a1n h SER 88 Ca -0.35 -0.39 -0.28 0.00 -0.47 0.00 0.00 61.79 60.29 1a1n h SER 88 Cb 1.18 -0.18 -0.21 0.00 -0.31 0.00 0.00 62.40 62.88 1a1n h SER 88 CO 0.68 1.14 -0.73 -1.10 -0.87 0.00 0.00 176.83 175.95 1a1n s GLN 89 N -3.66 0.56 0.48 4.77 -0.21 -1.26 -5.12 119.66 115.23 1a1n s GLN 89 Ca -0.07 -0.80 -0.24 0.00 0.02 0.00 0.00 55.36 54.27 1a1n s GLN 89 Cb 0.10 -0.32 -0.07 0.00 1.00 0.00 0.00 33.01 33.71 1a1n s GLN 89 CO 0.86 0.05 1.37 -2.30 -2.12 0.00 0.00 175.29 173.15 1a1n n PRO 90 N 1.36 1.97 -3.91 2.91 -0.02 -1.26 -4.95 135.00 131.10 1a1n n PRO 90 Ca -0.22 0.71 -0.35 0.00 -2.02 0.00 0.00 63.50 61.61 1a1n n PRO 90 Cb 0.55 -2.56 -0.08 0.00 -0.02 0.00 0.00 33.50 31.39 1a1n n PRO 90 CO 0.00 0.00 0.00 0.21 1.98 0.00 0.00 175.50 177.69 1a1n s LYS 91 N -2.56 3.82 -0.25 -0.52 2.20 0.00 -4.91 119.74 117.52 1a1n s LYS 91 Ca 0.65 -0.25 -0.05 0.00 -0.36 0.00 0.00 55.97 55.97 1a1n s LYS 91 Cb -0.45 -3.24 0.00 0.00 -1.51 0.00 0.00 37.83 32.63 1a1n s LYS 91 CO 0.54 0.46 0.00 0.42 -0.36 0.00 0.00 175.35 176.42 1a1n s ILE 92 N -0.13 3.55 -0.24 5.43 -1.09 -1.26 -1.10 121.20 126.36 1a1n s ILE 92 Ca 0.09 -0.63 -0.05 0.00 -2.23 0.00 0.00 60.65 57.83 1a1n s ILE 92 Cb -0.12 -2.73 -0.01 0.00 -1.58 0.00 0.00 42.46 38.03 1a1n s ILE 92 CO 0.01 0.26 0.01 -0.69 -1.23 0.00 0.00 174.94 173.30 1a1n s VAL 93 N 1.47 3.72 0.28 2.92 1.01 -0.43 -4.94 120.40 124.44 1a1n s VAL 93 Ca 0.04 -0.45 -0.28 0.00 0.00 0.00 0.00 61.98 61.29 1a1n s VAL 93 Cb -0.16 -2.75 -0.09 0.00 0.00 0.00 0.00 36.38 33.38 1a1n s VAL 93 CO -0.01 0.34 0.94 -0.54 0.00 0.00 0.00 175.10 175.82 1a1n s LYS 94 N 1.52 4.71 -0.17 2.72 1.02 -1.26 -0.19 119.74 128.08 1a1n s LYS 94 Ca 0.05 1.40 -0.29 0.00 0.02 0.00 0.00 55.97 57.15 1a1n s LYS 94 Cb -0.15 -3.03 -0.03 0.00 -0.52 0.00 0.00 37.83 34.11 1a1n s LYS 94 CO -0.00 0.39 1.47 -0.46 -0.92 0.00 0.00 175.35 175.83 1a1n s TRP 95 N -1.41 2.39 -0.19 3.18 -0.00 -0.53 -4.89 118.94 117.50 1a1n s TRP 95 Ca 0.46 0.65 -0.06 0.00 -0.00 0.00 0.00 56.10 57.15 1a1n s TRP 95 Cb -0.22 -3.80 -0.03 0.00 -0.00 0.00 0.00 33.47 29.41 1a1n s TRP 95 CO 0.28 -2.59 0.02 0.34 -0.00 0.00 0.00 176.95 174.99 1a1n s ASP 96 N 3.09 5.11 0.48 5.86 -1.08 -1.26 -4.82 116.67 124.05 1a1n s ASP 96 Ca 0.64 -0.09 0.13 0.00 -0.52 0.00 0.00 52.55 52.72 1a1n s ASP 96 Cb -0.25 -1.87 1.13 0.00 -1.46 0.00 0.00 42.92 40.48 1a1n s ASP 96 CO 0.24 0.12 2.11 0.03 0.52 0.00 0.00 175.17 178.19 1a1n h ARG 97 N 7.07 0.19 -0.95 4.34 3.08 -1.94 -2.78 114.38 123.39 1a1n h ARG 97 Ca -0.35 -0.01 -0.44 0.00 0.07 0.00 0.00 59.98 59.25 1a1n h ARG 97 Cb 1.18 -0.04 -0.26 0.00 0.08 0.00 0.00 29.97 30.93 1a1n h ARG 97 CO 0.64 0.13 0.55 -0.25 -1.07 0.00 0.00 179.97 179.97 1a1n n ASP 98 N -4.51 3.92 0.00 7.04 8.00 -1.26 -4.96 116.55 124.79 1a1n n ASP 98 Ca 0.00 -3.45 0.00 0.00 0.71 0.00 0.00 54.79 52.05 1a1n n ASP 98 Cb 0.11 -0.81 0.00 0.00 -0.02 0.00 0.00 41.12 40.41 1a1n n ASP 98 CO 0.00 0.00 0.00 0.23 -0.39 0.00 0.00 177.20 177.04