#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1a1m s GLN 2 N 0.00 3.26 -0.06 9.51 -0.21 -1.26 -4.53 119.66 126.36 1a1m s GLN 2 Ca 0.00 -0.74 0.05 0.00 0.02 0.00 0.00 55.36 54.69 1a1m s GLN 2 Cb 0.00 -2.61 -0.00 0.00 1.00 0.00 0.00 33.01 31.40 1a1m s GLN 2 CO 0.00 0.09 -0.21 1.03 -2.12 0.00 0.00 175.29 174.08 1a1m s ARG 3 N 0.64 2.31 0.31 2.91 0.52 0.17 -4.98 118.95 120.84 1a1m s ARG 3 Ca -0.08 -0.75 -0.27 0.00 -0.52 0.00 0.00 55.73 54.11 1a1m s ARG 3 Cb -0.16 -1.91 -0.10 0.00 0.52 0.00 0.00 34.95 33.30 1a1m s ARG 3 CO 0.02 0.26 0.94 -0.08 0.02 0.00 0.00 175.30 176.47 1a1m s THR 4 N 0.09 4.19 0.35 0.02 -1.32 -1.26 -1.85 115.64 115.85 1a1m s THR 4 Ca -0.08 1.86 -0.26 0.00 -1.21 0.00 0.00 61.69 62.00 1a1m s THR 4 Cb -0.14 -4.05 -0.09 0.00 -1.51 0.00 0.00 72.50 66.70 1a1m s THR 4 CO 0.04 0.19 1.09 -2.16 -2.21 0.00 0.00 174.62 171.57 1a1m s PRO 5 N -1.93 4.34 0.24 7.08 0.04 -1.26 -4.30 135.00 139.20 1a1m s PRO 5 Ca 0.49 1.68 -0.10 0.00 0.04 0.00 0.00 61.00 63.11 1a1m s PRO 5 Cb -0.20 -2.82 -0.07 0.00 0.04 0.00 0.00 34.50 31.45 1a1m s PRO 5 CO 0.25 -0.03 0.57 0.15 0.04 0.00 0.00 177.00 177.98 1a1m s LYS 6 N -2.04 3.83 -0.02 4.56 1.02 0.83 -4.90 119.74 123.01 1a1m s LYS 6 Ca 0.52 0.33 0.01 0.00 0.02 0.00 0.00 55.97 56.85 1a1m s LYS 6 Cb -0.27 -2.62 0.01 0.00 -0.52 0.00 0.00 37.83 34.42 1a1m s LYS 6 CO 0.35 0.30 -0.05 0.42 -0.92 0.00 0.00 175.35 175.45 1a1m s ILE 7 N -1.84 0.48 -0.07 2.17 1.01 -1.26 -1.76 121.20 119.92 1a1m s ILE 7 Ca 0.48 -0.17 -0.01 0.00 0.00 0.00 0.00 60.65 60.95 1a1m s ILE 7 Cb -0.11 -0.46 0.03 0.00 0.01 0.00 0.00 42.46 41.93 1a1m s ILE 7 CO 0.21 0.17 -0.01 -1.10 0.00 0.00 0.00 174.94 174.21 1a1m s GLN 8 N 0.40 0.76 -0.18 2.79 -0.21 -0.85 -5.01 119.66 117.36 1a1m s GLN 8 Ca -0.05 0.03 -0.05 0.00 0.02 0.00 0.00 55.36 55.31 1a1m s GLN 8 Cb -0.09 -1.04 -0.03 0.00 1.00 0.00 0.00 33.01 32.86 1a1m s GLN 8 CO -0.00 -0.27 -0.00 0.08 -2.12 0.00 0.00 175.29 172.98 1a1m s VAL 9 N 1.80 4.06 0.27 1.09 1.01 -1.26 -1.33 120.40 126.04 1a1m s VAL 9 Ca 0.03 -0.29 -0.20 0.00 0.00 0.00 0.00 61.98 61.53 1a1m s VAL 9 Cb -0.13 -2.81 0.06 0.00 0.00 0.00 0.00 36.38 33.50 1a1m s VAL 9 CO -0.05 0.45 0.91 -0.72 0.00 0.00 0.00 175.10 175.69 1a1m s TYR 10 N 0.68 0.05 0.15 5.22 1.13 -0.62 -4.45 117.35 119.51 1a1m s TYR 10 Ca -0.00 -0.56 0.08 0.00 -1.41 0.00 0.00 57.07 55.18 1a1m s TYR 10 Cb -0.14 0.75 -0.04 0.00 -1.10 0.00 0.00 41.96 41.43 1a1m s TYR 10 CO 0.02 -1.20 -0.10 -1.54 -2.51 0.00 0.00 175.55 170.21 1a1m s SER 11 N -3.18 4.27 0.29 -0.18 1.04 -1.26 0.10 113.70 114.78 1a1m s SER 11 Ca 0.17 -0.51 -0.00 0.00 0.48 0.00 0.00 55.95 56.09 1a1m s SER 11 Cb -0.04 -0.75 0.44 0.00 0.10 0.00 0.00 66.02 65.77 1a1m s SER 11 CO 0.08 0.14 1.84 -0.09 0.98 0.00 0.00 173.24 176.18 1a1m h ARG 12 N 3.22 0.79 -5.69 4.02 2.43 -1.82 -3.44 114.38 113.90 1a1m h ARG 12 Ca -0.48 -0.16 -0.47 0.00 -0.81 0.00 0.00 59.98 58.06 1a1m h ARG 12 Cb 1.19 -0.12 -0.16 0.00 -0.42 0.00 0.00 29.97 30.46 1a1m h ARG 12 CO 0.53 0.71 -0.75 -1.01 -1.51 0.00 0.00 179.97 177.94 1a1m s HIS 13 N -5.19 1.75 0.29 2.20 3.76 -1.26 -5.06 115.29 111.77 1a1m s HIS 13 Ca -0.09 -0.53 -0.30 0.00 -0.15 0.00 0.00 55.06 53.98 1a1m s HIS 13 Cb 0.16 -0.83 -0.12 0.00 1.11 0.00 0.00 32.58 32.90 1a1m s HIS 13 CO 0.79 0.35 1.59 -2.30 -0.85 0.00 0.00 174.74 174.33 1a1m n PRO 14 N -0.15 2.69 -2.06 8.40 -0.02 -1.26 -4.90 135.00 137.70 1a1m n PRO 14 Ca -0.10 0.96 -0.42 0.00 -2.02 0.00 0.00 63.50 61.91 1a1m n PRO 14 Cb 0.59 -2.73 -0.03 0.00 -0.02 0.00 0.00 33.50 31.31 1a1m n PRO 14 CO 0.00 0.00 0.00 0.00 1.98 0.00 0.00 175.50 177.48 1a1m s ALA 15 N -0.04 3.63 -0.24 3.55 0.00 -1.26 -5.04 121.76 122.36 1a1m s ALA 15 Ca 0.64 0.94 0.01 0.00 0.00 0.00 0.00 51.96 53.54 1a1m s ALA 15 Cb -0.50 -3.71 0.06 0.00 0.00 0.00 0.00 23.12 18.98 1a1m s ALA 15 CO 0.49 -1.26 -0.04 -1.21 0.00 0.00 0.00 175.76 173.74 1a1m s GLU 16 N 3.52 1.54 -0.25 0.00 2.02 -1.26 -5.09 118.70 119.18 1a1m s GLU 16 Ca 0.71 -0.99 -0.41 0.00 0.02 0.00 0.00 54.97 54.31 1a1m s GLU 16 Cb -0.33 -2.56 -0.16 0.00 0.10 0.00 0.00 34.13 31.17 1a1m s GLU 16 CO 0.28 -0.62 1.66 0.09 0.02 0.00 0.00 175.26 176.69 1a1m n ASN 17 N 4.68 2.08 0.00 -0.19 3.02 -1.26 -0.46 115.26 123.13 1a1m n ASN 17 Ca -0.11 1.10 0.00 0.00 -0.03 0.00 0.00 54.58 55.54 1a1m n ASN 17 Cb 0.44 -1.11 0.00 0.00 -0.61 0.00 0.00 39.78 38.50 1a1m n ASN 17 CO 0.00 0.00 0.00 0.61 -2.62 0.00 0.00 177.26 175.25 1a1m n GLY 18 N 3.89 3.10 3.73 7.41 0.00 -0.31 -4.94 105.19 118.06 1a1m n GLY 18 Ca 0.26 -0.93 -0.40 0.00 0.00 0.00 0.00 46.02 44.95 1a1m n GLY 18 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 1a1m s LYS 19 N 0.00 4.49 0.70 1.61 3.01 0.39 -4.93 119.74 125.01 1a1m s LYS 19 Ca 0.00 1.07 -0.16 0.00 -1.01 0.00 0.00 55.97 55.87 1a1m s LYS 19 Cb 0.00 -3.40 0.02 0.00 -1.01 0.00 0.00 37.83 33.44 1a1m s LYS 19 CO 0.00 0.18 1.23 0.45 0.51 0.00 0.00 175.35 177.72 1a1m s SER 20 N 0.32 4.33 0.00 2.83 0.15 -1.26 -4.13 113.70 115.94 1a1m s SER 20 Ca 0.40 2.44 0.00 0.00 0.70 0.00 0.00 55.95 59.49 1a1m s SER 20 Cb -0.20 -2.60 0.00 0.00 -1.71 0.00 0.00 66.02 61.51 1a1m s SER 20 CO 0.22 -2.18 0.00 -3.20 1.20 0.00 0.00 173.24 169.29 1a1m n ASN 21 N -2.45 0.00 -3.74 5.45 2.85 0.78 -4.96 115.26 113.19 1a1m n ASN 21 Ca 0.14 0.00 -0.19 0.00 -0.11 0.00 0.00 54.58 54.42 1a1m n ASN 21 Cb 0.50 0.00 -0.17 0.00 1.24 0.00 0.00 39.78 41.34 1a1m n ASN 21 CO 0.00 0.00 0.00 -0.36 -2.11 0.00 0.00 177.26 174.79 1a1m s PHE 22 N -2.61 0.25 -0.18 1.20 0.08 -1.26 -1.52 117.98 113.93 1a1m s PHE 22 Ca 0.00 0.09 -0.21 0.00 0.12 0.00 0.00 56.93 56.93 1a1m s PHE 22 Cb 0.00 -0.50 -0.03 0.00 -0.57 0.00 0.00 43.02 41.93 1a1m s PHE 22 CO 0.00 -0.19 0.61 -1.17 -0.10 0.00 0.00 175.22 174.37 1a1m s LEU 23 N 1.68 4.16 -0.01 -0.37 2.96 0.84 -2.13 118.68 125.82 1a1m s LEU 23 Ca -0.01 0.84 0.06 0.00 -0.22 0.00 0.00 54.13 54.80 1a1m s LEU 23 Cb -0.13 -2.87 -0.03 0.00 0.50 0.00 0.00 46.19 43.67 1a1m s LEU 23 CO -0.03 -0.23 -0.20 0.20 -1.32 0.00 0.00 176.35 174.76 1a1m s ASN 24 N 1.13 3.59 -0.17 3.68 0.01 0.11 -0.94 114.94 122.36 1a1m s ASN 24 Ca 0.29 -0.38 -0.03 0.00 -0.71 0.00 0.00 52.86 52.03 1a1m s ASN 24 Cb -0.16 -0.58 0.05 0.00 0.41 0.00 0.00 41.25 40.98 1a1m s ASN 24 CO 0.11 0.31 0.03 0.00 -1.51 0.00 0.00 177.10 176.04 1a1m s TYR 26 N 1.91 3.07 -0.17 0.00 5.04 -0.44 0.16 117.35 126.92 1a1m s TYR 26 Ca 0.01 -0.51 -0.03 0.00 -2.44 0.00 0.00 57.07 54.10 1a1m s TYR 26 Cb -0.16 -2.22 -0.02 0.00 0.35 0.00 0.00 41.96 39.91 1a1m s TYR 26 CO -0.08 -0.39 -0.06 0.14 -1.34 0.00 0.00 175.55 173.82 1a1m s VAL 27 N 1.59 3.52 0.17 3.14 -7.23 -0.49 -2.01 120.40 119.11 1a1m s VAL 27 Ca 0.06 -0.48 -0.04 0.00 -1.81 0.00 0.00 61.98 59.71 1a1m s VAL 27 Cb -0.15 -2.55 -0.03 0.00 0.56 0.00 0.00 36.38 34.21 1a1m s VAL 27 CO 0.03 0.48 0.18 -0.94 -0.31 0.00 0.00 175.10 174.54 1a1m s SER 28 N 0.69 0.15 -1.06 4.85 1.04 -0.73 -1.15 113.70 117.50 1a1m s SER 28 Ca -0.03 -1.16 0.00 0.00 0.48 0.00 0.00 55.95 55.24 1a1m s SER 28 Cb -0.15 0.39 0.00 0.00 0.10 0.00 0.00 66.02 66.36 1a1m s SER 28 CO 0.02 -0.85 0.00 0.61 0.98 0.00 0.00 173.24 174.00 1a1m n GLY 29 N -0.21 0.47 3.70 7.32 0.00 -0.44 -0.12 105.19 115.91 1a1m n GLY 29 Ca -0.03 -0.46 -0.24 0.00 0.00 0.00 0.00 46.02 45.30 1a1m n GLY 29 CO 0.00 0.00 0.00 -0.11 0.00 0.00 0.00 173.32 173.21 1a1m s PHE 30 N -2.50 2.85 -0.28 1.61 -0.71 -1.18 -4.38 117.98 113.39 1a1m s PHE 30 Ca 0.00 -0.17 -0.19 0.00 -1.04 0.00 0.00 56.93 55.53 1a1m s PHE 30 Cb 0.00 -1.30 0.10 0.00 -1.21 0.00 0.00 43.02 40.61 1a1m s PHE 30 CO 0.00 0.57 0.82 -1.58 -1.34 0.00 0.00 175.22 173.69 1a1m s HIS 31 N -2.10 -0.80 0.72 3.49 2.46 -0.77 -0.47 115.29 117.82 1a1m s HIS 31 Ca 0.31 1.70 -0.12 0.00 0.47 0.00 0.00 55.06 57.41 1a1m s HIS 31 Cb -0.08 0.45 0.18 0.00 -0.13 0.00 0.00 32.58 33.00 1a1m s HIS 31 CO 0.21 -0.39 0.69 -0.35 -2.47 0.00 0.00 174.74 172.42 1a1m n PRO 32 N 3.54 -2.05 0.14 2.88 -0.04 -1.26 -0.66 135.00 137.54 1a1m n PRO 32 Ca -0.17 -1.09 -0.01 0.00 -0.04 0.00 0.00 63.50 62.19 1a1m n PRO 32 Cb 0.57 -0.96 0.16 0.00 -0.04 0.00 0.00 33.50 33.23 1a1m n PRO 32 CO 0.00 0.00 0.00 0.66 -0.04 0.00 0.00 175.50 176.12 1a1m h SER 33 N -1.88 0.00 -2.55 3.54 4.64 -1.99 -3.45 113.55 111.85 1a1m h SER 33 Ca -0.25 0.00 -0.52 0.00 -0.47 0.00 0.00 61.79 60.54 1a1m h SER 33 Cb 0.75 0.00 0.04 0.00 -0.31 0.00 0.00 62.40 62.88 1a1m h SER 33 CO 0.17 0.62 1.10 -1.81 -0.87 0.00 0.00 176.83 176.04 1a1m s ASP 34 N -6.74 6.41 -0.02 4.97 1.01 -1.26 -4.96 116.67 116.08 1a1m s ASP 34 Ca -0.01 2.78 -0.17 0.00 0.71 0.00 0.00 52.55 55.87 1a1m s ASP 34 Cb 0.12 -2.57 0.03 0.00 1.01 0.00 0.00 42.92 41.51 1a1m s ASP 34 CO 0.76 -1.00 0.35 -0.51 0.21 0.00 0.00 175.17 174.98 1a1m s ILE 35 N 2.48 0.05 -0.15 0.77 1.10 -1.26 -4.56 121.20 119.63 1a1m s ILE 35 Ca 0.80 -0.42 -0.00 0.00 -0.51 0.00 0.00 60.65 60.52 1a1m s ILE 35 Cb -0.47 -0.66 0.03 0.00 0.15 0.00 0.00 42.46 41.52 1a1m s ILE 35 CO 0.36 -0.23 -0.08 -0.70 -2.11 0.00 0.00 174.94 172.18 1a1m s GLU 36 N -1.30 1.67 -0.06 3.50 2.12 0.24 -4.99 118.70 119.87 1a1m s GLU 36 Ca -0.13 -0.50 0.04 0.00 0.36 0.00 0.00 54.97 54.74 1a1m s GLU 36 Cb -0.05 -1.97 -0.00 0.00 0.26 0.00 0.00 34.13 32.37 1a1m s GLU 36 CO 0.05 -0.36 -0.19 0.08 -0.54 0.00 0.00 175.26 174.30 1a1m s VAL 37 N 1.60 1.61 -0.02 3.70 1.01 -1.26 0.35 120.40 127.38 1a1m s VAL 37 Ca 0.02 -0.79 0.05 0.00 0.00 0.00 0.00 61.98 61.26 1a1m s VAL 37 Cb -0.14 -1.39 -0.01 0.00 0.00 0.00 0.00 36.38 34.84 1a1m s VAL 37 CO -0.08 0.46 -0.16 -1.81 0.00 0.00 0.00 175.10 173.50 1a1m s ASP 38 N 0.19 1.93 -0.22 3.32 1.01 0.12 -4.96 116.67 118.05 1a1m s ASP 38 Ca -0.09 -0.30 -0.13 0.00 0.71 0.00 0.00 52.55 52.73 1a1m s ASP 38 Cb -0.14 -0.31 -0.04 0.00 1.01 0.00 0.00 42.92 43.44 1a1m s ASP 38 CO 0.04 0.18 0.29 -0.76 0.21 0.00 0.00 175.17 175.14 1a1m s LEU 39 N -0.25 4.13 -0.15 1.23 1.02 -1.26 0.61 118.68 124.02 1a1m s LEU 39 Ca 0.03 0.33 -0.02 0.00 0.02 0.00 0.00 54.13 54.49 1a1m s LEU 39 Cb -0.08 -2.33 -0.02 0.00 0.02 0.00 0.00 46.19 43.78 1a1m s LEU 39 CO 0.00 -0.02 -0.08 -0.76 0.02 0.00 0.00 176.35 175.51 1a1m s LEU 40 N 1.23 3.00 -0.46 1.79 1.43 0.11 -1.95 118.68 123.83 1a1m s LEU 40 Ca 0.14 -0.23 -0.04 0.00 -1.03 0.00 0.00 54.13 52.97 1a1m s LEU 40 Cb -0.14 -1.71 0.12 0.00 0.03 0.00 0.00 46.19 44.49 1a1m s LEU 40 CO 0.06 0.16 0.28 -0.75 0.23 0.00 0.00 176.35 176.33 1a1m s LYS 41 N 0.42 2.20 -1.36 1.70 2.20 -0.15 -0.57 119.74 124.18 1a1m s LYS 41 Ca -0.06 -1.95 -0.05 0.00 -0.36 0.00 0.00 55.97 53.54 1a1m s LYS 41 Cb -0.15 -3.68 0.01 0.00 -1.51 0.00 0.00 37.83 32.50 1a1m s LYS 41 CO 0.04 -1.12 0.72 0.09 -0.36 0.00 0.00 175.35 174.72 1a1m n ASN 42 N 4.43 -5.82 0.00 1.43 3.02 -0.09 -2.98 115.26 115.25 1a1m n ASN 42 Ca -0.01 -0.33 0.00 0.00 -0.03 0.00 0.00 54.58 54.21 1a1m n ASN 42 Cb 0.41 -4.59 0.00 0.00 -0.61 0.00 0.00 39.78 34.99 1a1m n ASN 42 CO 0.00 0.00 0.00 0.61 -2.62 0.00 0.00 177.26 175.25 1a1m n GLY 43 N -1.59 2.89 3.93 7.41 0.00 -1.26 -5.05 105.19 111.52 1a1m n GLY 43 Ca -0.07 -0.27 -0.26 0.00 0.00 0.00 0.00 46.02 45.42 1a1m n GLY 43 CO 0.00 0.00 0.00 -0.54 0.00 0.00 0.00 173.32 172.78 1a1m s GLU 44 N 0.00 3.53 -0.08 1.61 2.02 -1.16 -4.97 118.70 119.64 1a1m s GLU 44 Ca 0.00 -0.16 -0.14 0.00 0.02 0.00 0.00 54.97 54.69 1a1m s GLU 44 Cb 0.00 -2.61 -0.05 0.00 0.10 0.00 0.00 34.13 31.57 1a1m s GLU 44 CO 0.00 0.11 0.34 -0.98 0.02 0.00 0.00 175.26 174.74 1a1m s ARG 45 N -4.20 4.01 0.35 1.61 1.70 -1.26 -0.98 118.95 120.18 1a1m s ARG 45 Ca 0.42 0.23 -0.28 0.00 -0.47 0.00 0.00 55.73 55.64 1a1m s ARG 45 Cb -0.10 -3.31 -0.10 0.00 -0.57 0.00 0.00 34.95 30.88 1a1m s ARG 45 CO 0.36 0.50 1.27 0.42 -1.08 0.00 0.00 175.30 176.77 1a1m s ILE 46 N -0.37 2.80 -0.07 4.99 1.09 -0.82 -4.95 121.20 123.87 1a1m s ILE 46 Ca 0.20 0.77 -0.00 0.00 -1.10 0.00 0.00 60.65 60.52 1a1m s ILE 46 Cb -0.15 -3.47 -0.00 0.00 -1.06 0.00 0.00 42.46 37.78 1a1m s ILE 46 CO 0.08 0.15 -0.01 -0.33 -0.10 0.00 0.00 174.94 174.74 1a1m h GLU 47 N 3.14 0.00 -6.23 2.79 5.08 -1.97 -3.43 114.58 113.96 1a1m h GLU 47 Ca -0.49 0.00 -0.57 0.00 -1.00 0.00 0.00 59.36 57.30 1a1m h GLU 47 Cb 1.23 0.00 -0.09 0.00 0.50 0.00 0.00 28.75 30.39 1a1m h GLU 47 CO 0.64 0.00 1.23 0.15 -1.00 0.00 0.00 179.01 180.03 1a1m s LYS 48 N -1.38 3.36 -0.07 2.33 1.02 -1.26 -4.95 119.74 118.78 1a1m s LYS 48 Ca -0.01 -0.63 0.02 0.00 0.02 0.00 0.00 55.97 55.37 1a1m s LYS 48 Cb 0.00 -4.67 0.01 0.00 -0.52 0.00 0.00 37.83 32.65 1a1m s LYS 48 CO 0.01 -2.17 -0.11 0.08 -0.92 0.00 0.00 175.35 172.24 1a1m s VAL 49 N 5.37 1.09 0.46 3.17 1.01 -1.26 -4.68 120.40 125.55 1a1m s VAL 49 Ca 0.39 -0.44 0.07 0.00 0.00 0.00 0.00 61.98 62.01 1a1m s VAL 49 Cb -0.05 -1.01 0.01 0.00 0.00 0.00 0.00 36.38 35.33 1a1m s VAL 49 CO 0.04 0.35 0.45 -1.61 0.00 0.00 0.00 175.10 174.33 1a1m s GLU 50 N 0.78 2.47 0.11 2.72 2.02 -0.41 -4.93 118.70 121.46 1a1m s GLU 50 Ca -0.13 -1.63 -0.18 0.00 0.02 0.00 0.00 54.97 53.06 1a1m s GLU 50 Cb -0.15 -2.38 0.04 0.00 0.10 0.00 0.00 34.13 31.74 1a1m s GLU 50 CO 0.02 -0.37 0.44 -3.38 0.02 0.00 0.00 175.26 171.99 1a1m s HIS 51 N -2.55 -0.27 0.76 1.61 -3.43 -1.26 -1.28 115.29 108.87 1a1m s HIS 51 Ca 0.47 0.05 -0.11 0.00 -0.80 0.00 0.00 55.06 54.67 1a1m s HIS 51 Cb -0.04 0.30 0.05 0.00 -1.43 0.00 0.00 32.58 31.46 1a1m s HIS 51 CO 0.28 -0.69 1.08 -1.54 -2.00 0.00 0.00 174.74 171.87 1a1m s SER 52 N -2.59 4.73 0.31 7.38 1.04 -0.80 -4.98 113.70 118.79 1a1m s SER 52 Ca 0.01 1.54 -0.28 0.00 0.48 0.00 0.00 55.95 57.70 1a1m s SER 52 Cb 0.01 -2.32 -0.09 0.00 0.10 0.00 0.00 66.02 63.71 1a1m s SER 52 CO -0.10 -1.85 1.10 -1.81 0.98 0.00 0.00 173.24 171.57 1a1m s ASP 53 N -3.72 7.11 0.26 7.02 1.01 -1.26 -4.76 116.67 122.33 1a1m s ASP 53 Ca 0.60 2.24 -0.30 0.00 0.71 0.00 0.00 52.55 55.80 1a1m s ASP 53 Cb -0.15 -2.62 -0.13 0.00 1.01 0.00 0.00 42.92 41.03 1a1m s ASP 53 CO 0.55 -0.25 1.40 -0.11 0.21 0.00 0.00 175.17 176.96 1a1m n LEU 54 N 0.86 3.29 -3.95 1.23 7.94 -1.26 -4.95 117.00 120.16 1a1m n LEU 54 Ca 0.00 1.16 -0.09 0.00 -1.11 0.00 0.00 56.01 55.97 1a1m n LEU 54 Cb 0.46 -1.45 -0.04 0.00 0.53 0.00 0.00 43.42 42.92 1a1m n LEU 54 CO 0.52 -0.44 0.28 -0.55 -1.11 0.00 0.00 177.39 176.09 1a1m s SER 55 N 0.18 -0.03 0.04 1.96 0.15 -1.24 -5.07 113.70 109.69 1a1m s SER 55 Ca 0.65 -0.92 -0.01 0.00 0.70 0.00 0.00 55.95 56.37 1a1m s SER 55 Cb -0.62 0.65 -0.03 0.00 -1.71 0.00 0.00 66.02 64.31 1a1m s SER 55 CO 0.52 -1.26 -0.02 0.72 1.20 0.00 0.00 173.24 174.40 1a1m s PHE 56 N -3.74 0.43 0.55 3.44 -0.71 -1.26 -1.74 117.98 114.95 1a1m s PHE 56 Ca 0.20 -0.89 -0.08 0.00 -1.04 0.00 0.00 56.93 55.12 1a1m s PHE 56 Cb -0.02 -0.32 0.12 0.00 -1.21 0.00 0.00 43.02 41.59 1a1m s PHE 56 CO 0.10 -0.33 0.75 0.43 -1.34 0.00 0.00 175.22 174.84 1a1m n SER 57 N 0.57 0.21 0.02 1.98 7.64 -0.28 -4.93 113.62 118.83 1a1m n SER 57 Ca -0.17 -1.36 0.08 0.00 1.01 0.00 0.00 58.87 58.43 1a1m n SER 57 Cb 0.59 -0.56 0.37 0.00 -1.01 0.00 0.00 64.21 63.60 1a1m n SER 57 CO 0.00 0.00 0.00 2.29 -3.01 0.00 0.00 175.04 174.32 1a1m n LYS 58 N -2.56 0.02 -0.50 1.43 2.85 -1.26 -2.08 118.16 116.06 1a1m n LYS 58 Ca 0.10 0.24 0.09 0.00 -1.05 0.00 0.00 58.31 57.69 1a1m n LYS 58 Cb 0.35 -1.54 0.32 0.00 -0.65 0.00 0.00 35.03 33.51 1a1m n LYS 58 CO 0.00 0.00 0.00 -0.40 -0.05 0.00 0.00 177.40 176.95 1a1m n ASP 59 N -1.59 4.19 0.00 -5.58 5.75 -1.26 -4.94 116.55 113.12 1a1m n ASP 59 Ca 0.04 -2.27 0.00 0.00 -0.01 0.00 0.00 54.79 52.54 1a1m n ASP 59 Cb 0.20 -0.52 0.00 0.00 -1.03 0.00 0.00 41.12 39.77 1a1m n ASP 59 CO 0.00 0.00 0.00 0.79 -0.11 0.00 0.00 177.20 177.88 1a1m n TRP 60 N 1.20 0.00 -2.45 2.11 7.02 -0.88 -5.00 117.44 119.44 1a1m n TRP 60 Ca 0.24 0.00 -0.37 0.00 -1.02 0.00 0.00 57.50 56.34 1a1m n TRP 60 Cb 0.75 -0.17 -0.03 0.00 -2.42 0.00 0.00 31.31 29.44 1a1m n TRP 60 CO 0.00 0.00 0.00 -1.54 -2.02 0.00 0.00 177.69 174.13 1a1m s SER 61 N -3.53 6.69 0.58 -0.99 1.04 -1.26 -4.69 113.70 111.53 1a1m s SER 61 Ca 0.00 2.15 -0.07 0.00 0.48 0.00 0.00 55.95 58.52 1a1m s SER 61 Cb 0.00 -2.60 -0.01 0.00 0.10 0.00 0.00 66.02 63.52 1a1m s SER 61 CO 0.00 -0.54 0.90 -0.36 0.98 0.00 0.00 173.24 174.22 1a1m s PHE 62 N -1.55 3.37 -0.13 5.02 0.40 0.38 -1.12 117.98 124.36 1a1m s PHE 62 Ca 0.57 0.78 -0.18 0.00 -0.60 0.00 0.00 56.93 57.51 1a1m s PHE 62 Cb -0.25 -2.66 0.04 0.00 0.51 0.00 0.00 43.02 40.66 1a1m s PHE 62 CO 0.32 -0.71 0.47 1.52 0.70 0.00 0.00 175.22 177.51 1a1m s TYR 63 N -2.98 -0.47 -0.00 0.36 -0.85 -0.71 -1.32 117.35 111.36 1a1m s TYR 63 Ca 0.53 1.07 -0.10 0.00 -0.52 0.00 0.00 57.07 58.04 1a1m s TYR 63 Cb -0.11 0.19 0.01 0.00 0.38 0.00 0.00 41.96 42.43 1a1m s TYR 63 CO 0.47 -0.32 0.20 -0.51 -1.52 0.00 0.00 175.55 173.87 1a1m s LEU 64 N -0.21 1.28 -0.18 -3.49 1.43 -0.30 -3.66 118.68 113.56 1a1m s LEU 64 Ca -0.04 -0.10 -0.02 0.00 -1.03 0.00 0.00 54.13 52.95 1a1m s LEU 64 Cb -0.03 0.90 -0.01 0.00 0.03 0.00 0.00 46.19 47.08 1a1m s LEU 64 CO 0.02 -0.40 -0.10 -0.22 0.23 0.00 0.00 176.35 175.89 1a1m s LEU 65 N -1.37 2.73 -0.19 1.79 2.96 -1.26 -1.39 118.68 121.95 1a1m s LEU 65 Ca -0.14 -0.40 -0.03 0.00 -0.22 0.00 0.00 54.13 53.34 1a1m s LEU 65 Cb -0.07 -1.66 -0.01 0.00 0.50 0.00 0.00 46.19 44.95 1a1m s LEU 65 CO 0.03 0.06 -0.06 -0.31 -1.32 0.00 0.00 176.35 174.74 1a1m s TYR 66 N 1.00 2.93 0.07 5.38 1.51 0.12 -1.91 117.35 126.45 1a1m s TYR 66 Ca -0.01 -0.81 0.04 0.00 -1.01 0.00 0.00 57.07 55.28 1a1m s TYR 66 Cb -0.15 -2.03 -0.03 0.00 -0.11 0.00 0.00 41.96 39.64 1a1m s TYR 66 CO -0.01 -0.42 -0.11 1.52 -1.11 0.00 0.00 175.55 175.42 1a1m s TYR 67 N 1.10 0.99 -0.06 2.71 1.13 -0.40 0.04 117.35 122.85 1a1m s TYR 67 Ca 0.01 -0.53 -0.03 0.00 -1.41 0.00 0.00 57.07 55.11 1a1m s TYR 67 Cb -0.15 -0.56 0.03 0.00 -1.10 0.00 0.00 41.96 40.19 1a1m s TYR 67 CO -0.01 -0.01 0.15 -0.08 -2.51 0.00 0.00 175.55 173.09 1a1m s THR 68 N -1.63 -0.04 0.13 -3.49 -1.32 -0.12 -1.29 115.64 107.89 1a1m s THR 68 Ca -0.03 0.13 -0.31 0.00 -1.21 0.00 0.00 61.69 60.27 1a1m s THR 68 Cb -0.08 -0.24 -0.10 0.00 -1.51 0.00 0.00 72.50 70.58 1a1m s THR 68 CO 0.01 0.05 1.67 -0.70 -2.21 0.00 0.00 174.62 173.44 1a1m s GLU 69 N 0.88 4.18 0.33 7.08 2.12 -1.26 -0.11 118.70 131.91 1a1m s GLU 69 Ca -0.07 2.43 0.07 0.00 0.36 0.00 0.00 54.97 57.76 1a1m s GLU 69 Cb -0.09 -3.38 -0.02 0.00 0.26 0.00 0.00 34.13 30.90 1a1m s GLU 69 CO -0.04 -0.72 0.30 1.97 -0.54 0.00 0.00 175.26 176.23 1a1m n PHE 70 N 4.86 -0.85 -3.37 5.30 -1.74 -0.58 -4.86 117.46 116.22 1a1m n PHE 70 Ca 0.16 -2.69 -0.15 0.00 -0.56 0.00 0.00 57.45 54.20 1a1m n PHE 70 Cb 0.39 0.31 -0.08 0.00 1.52 0.00 0.00 39.48 41.61 1a1m n PHE 70 CO 0.00 0.00 0.00 0.99 -0.56 0.00 0.00 176.76 177.19 1a1m s THR 71 N -3.27 -0.43 0.83 1.97 2.01 -1.26 -0.16 115.64 115.33 1a1m s THR 71 Ca 0.38 -0.57 -0.14 0.00 0.31 0.00 0.00 61.69 61.67 1a1m s THR 71 Cb 0.02 -0.91 0.04 0.00 0.01 0.00 0.00 72.50 71.66 1a1m s THR 71 CO 0.27 -0.46 0.82 -0.81 -0.69 0.00 0.00 174.62 173.75 1a1m n PRO 72 N 5.06 0.06 -4.00 4.92 -0.04 -1.26 -4.78 135.00 134.95 1a1m n PRO 72 Ca 0.02 0.08 -0.09 0.00 -0.04 0.00 0.00 63.50 63.47 1a1m n PRO 72 Cb 0.47 -2.13 -0.06 0.00 -0.04 0.00 0.00 33.50 31.74 1a1m n PRO 72 CO 0.00 0.00 0.00 0.95 -0.04 0.00 0.00 175.50 176.41 1a1m s THR 73 N -2.16 0.01 0.15 0.52 -4.23 -1.26 -1.16 115.64 107.49 1a1m s THR 73 Ca 0.67 -1.42 -0.17 0.00 -1.18 0.00 0.00 61.69 59.59 1a1m s THR 73 Cb -0.28 -2.17 0.00 0.00 1.34 0.00 0.00 72.50 71.39 1a1m s THR 73 CO 0.57 -0.02 1.74 -0.08 -0.54 0.00 0.00 174.62 176.29 1a1m h GLU 74 N 2.29 0.20 0.05 3.99 4.57 -1.97 -3.34 114.58 120.38 1a1m h GLU 74 Ca -0.27 -0.01 -0.17 0.00 -1.18 0.00 0.00 59.36 57.73 1a1m h GLU 74 Cb 1.25 -0.05 -0.01 0.00 -0.16 0.00 0.00 28.75 29.79 1a1m h GLU 74 CO 0.37 0.13 -0.87 1.57 -1.18 0.00 0.00 179.01 179.03 1a1m h LYS 75 N 0.21 0.10 -6.31 1.92 2.10 -2.02 -3.48 116.57 109.08 1a1m h LYS 75 Ca 0.14 -0.18 -0.64 0.00 -2.00 0.00 0.00 60.65 57.98 1a1m h LYS 75 Cb 0.13 0.07 0.10 0.00 -0.90 0.00 0.00 32.23 31.62 1a1m h LYS 75 CO -0.16 1.08 0.01 -0.25 -2.00 0.00 0.00 179.45 178.13 1a1m n ASP 76 N -4.30 0.67 -4.60 7.07 8.00 -1.26 -5.01 116.55 117.12 1a1m n ASP 76 Ca -0.21 1.16 -0.30 0.00 0.71 0.00 0.00 54.79 56.14 1a1m n ASP 76 Cb 0.70 -1.18 -0.10 0.00 -0.02 0.00 0.00 41.12 40.52 1a1m n ASP 76 CO 0.00 0.00 0.00 -1.61 -0.39 0.00 0.00 177.20 175.20 1a1m s GLU 77 N -1.06 2.30 0.02 -1.24 2.02 -1.26 -4.77 118.70 114.71 1a1m s GLU 77 Ca 0.65 -0.92 0.01 0.00 0.02 0.00 0.00 54.97 54.73 1a1m s GLU 77 Cb -0.81 -2.39 -0.02 0.00 0.10 0.00 0.00 34.13 31.01 1a1m s GLU 77 CO 0.57 0.54 -0.05 0.71 0.02 0.00 0.00 175.26 177.05 1a1m s TYR 78 N -1.18 0.42 0.24 1.61 2.02 -1.26 -0.91 117.35 118.29 1a1m s TYR 78 Ca 0.21 -0.43 -0.15 0.00 -0.37 0.00 0.00 57.07 56.33 1a1m s TYR 78 Cb -0.11 -0.27 0.01 0.00 -0.40 0.00 0.00 41.96 41.19 1a1m s TYR 78 CO 0.13 -0.11 0.52 0.00 -1.57 0.00 0.00 175.55 174.52 1a1m s ALA 79 N -1.17 -0.54 -0.05 3.71 0.00 0.27 -0.68 121.76 123.29 1a1m s ALA 79 Ca -0.10 -0.65 0.04 0.00 0.00 0.00 0.00 51.96 51.24 1a1m s ALA 79 Cb -0.08 0.98 -0.00 0.00 0.00 0.00 0.00 23.12 24.01 1a1m s ALA 79 CO -0.00 -0.87 -0.17 0.00 0.00 0.00 0.00 175.76 174.72 1a1m s ARG 81 N 0.15 3.16 -0.07 0.00 3.52 0.20 -0.36 118.95 125.55 1a1m s ARG 81 Ca -0.07 -0.77 0.05 0.00 -0.13 0.00 0.00 55.73 54.81 1a1m s ARG 81 Cb -0.13 -2.60 -0.00 0.00 -1.56 0.00 0.00 34.95 30.66 1a1m s ARG 81 CO 0.03 -0.03 -0.22 0.08 -0.81 0.00 0.00 175.30 174.35 1a1m s VAL 82 N 0.91 1.84 -0.06 7.11 1.01 0.90 0.14 120.40 132.24 1a1m s VAL 82 Ca -0.04 -0.92 0.04 0.00 0.00 0.00 0.00 61.98 61.06 1a1m s VAL 82 Cb -0.15 -1.58 -0.00 0.00 0.00 0.00 0.00 36.38 34.65 1a1m s VAL 82 CO -0.02 0.51 -0.18 0.21 0.00 0.00 0.00 175.10 175.63 1a1m s ASN 83 N 0.12 2.26 0.02 3.32 3.04 0.15 -0.62 114.94 123.23 1a1m s ASN 83 Ca -0.10 -0.38 -0.13 0.00 0.04 0.00 0.00 52.86 52.30 1a1m s ASN 83 Cb -0.15 -0.76 0.02 0.00 -1.54 0.00 0.00 41.25 38.82 1a1m s ASN 83 CO 0.05 0.14 0.27 -2.28 -3.04 0.00 0.00 177.10 172.24 1a1m s HIS 84 N 0.18 -0.09 0.44 0.43 2.46 -1.26 -0.59 115.29 116.86 1a1m s HIS 84 Ca -0.08 0.03 0.28 0.00 0.47 0.00 0.00 55.06 55.76 1a1m s HIS 84 Cb -0.13 0.06 1.35 0.00 -0.13 0.00 0.00 32.58 33.73 1a1m s HIS 84 CO 0.03 -0.43 1.68 -0.24 -2.47 0.00 0.00 174.74 173.32 1a1m h VAL 85 N 3.60 0.26 0.00 0.89 3.04 -1.96 0.25 116.25 122.33 1a1m h VAL 85 Ca -0.31 -0.06 0.00 0.00 -1.01 0.00 0.00 66.70 65.32 1a1m h VAL 85 Cb 1.19 0.08 0.00 0.00 -2.01 0.00 0.00 31.29 30.55 1a1m h VAL 85 CO 0.44 0.03 0.00 0.35 -1.01 0.00 0.00 177.57 177.38 1a1m n THR 86 N -4.60 0.81 -3.30 3.17 -2.24 -1.26 -4.74 114.28 102.11 1a1m n THR 86 Ca 0.33 0.17 -0.40 0.00 -2.27 0.00 0.00 64.05 61.88 1a1m n THR 86 Cb 1.27 -1.08 -0.08 0.00 -2.10 0.00 0.00 70.33 68.34 1a1m n THR 86 CO 0.00 0.00 0.00 -0.76 -0.57 0.00 0.00 175.07 173.74 1a1m s LEU 87 N -4.33 4.17 0.47 3.22 1.43 0.87 -4.95 118.68 119.57 1a1m s LEU 87 Ca 0.05 0.21 0.25 0.00 -1.03 0.00 0.00 54.13 53.62 1a1m s LEU 87 Cb 0.10 -2.53 1.30 0.00 0.03 0.00 0.00 46.19 45.08 1a1m s LEU 87 CO 0.40 -0.32 1.84 0.77 0.23 0.00 0.00 176.35 179.28 1a1m h SER 88 N 8.25 0.21 -4.72 2.29 4.64 -1.85 -3.43 113.55 118.94 1a1m h SER 88 Ca -0.30 0.03 0.04 0.00 -0.47 0.00 0.00 61.79 61.09 1a1m h SER 88 Cb 1.14 -0.01 -0.16 0.00 -0.31 0.00 0.00 62.40 63.06 1a1m h SER 88 CO 0.71 0.06 0.37 0.00 -0.87 0.00 0.00 176.83 177.10 1a1m s GLN 89 N -5.21 0.95 -0.03 4.77 -2.07 -1.26 -5.14 119.66 111.67 1a1m s GLN 89 Ca -0.07 -0.17 -0.36 0.00 -1.82 0.00 0.00 55.36 52.94 1a1m s GLN 89 Cb 0.23 0.44 -0.15 0.00 -1.09 0.00 0.00 33.01 32.44 1a1m s GLN 89 CO 0.79 -0.38 1.63 -2.30 -1.32 0.00 0.00 175.29 173.71 1a1m n PRO 90 N 0.09 1.63 -3.14 9.60 -0.02 -1.26 -4.96 135.00 136.93 1a1m n PRO 90 Ca -0.13 0.59 -0.39 0.00 -2.02 0.00 0.00 63.50 61.55 1a1m n PRO 90 Cb 0.61 -2.33 -0.05 0.00 -0.02 0.00 0.00 33.50 31.71 1a1m n PRO 90 CO 0.00 0.00 0.00 0.21 1.98 0.00 0.00 175.50 177.69 1a1m s LYS 91 N 2.25 4.39 -0.11 -0.52 2.20 0.20 -4.86 119.74 123.29 1a1m s LYS 91 Ca 0.89 0.76 0.01 0.00 -0.36 0.00 0.00 55.97 57.27 1a1m s LYS 91 Cb -0.86 -3.41 -0.01 0.00 -1.51 0.00 0.00 37.83 32.04 1a1m s LYS 91 CO 0.51 0.18 -0.16 0.42 -0.36 0.00 0.00 175.35 175.94 1a1m s ILE 92 N 0.44 2.82 -0.20 5.43 1.01 -1.26 -0.07 121.20 129.36 1a1m s ILE 92 Ca 0.33 -0.75 0.01 0.00 0.00 0.00 0.00 60.65 60.24 1a1m s ILE 92 Cb -0.17 -2.15 0.03 0.00 0.01 0.00 0.00 42.46 40.17 1a1m s ILE 92 CO 0.16 0.54 -0.18 -0.69 0.00 0.00 0.00 174.94 174.78 1a1m s VAL 93 N 0.24 2.10 0.14 2.92 1.01 0.52 -4.95 120.40 122.37 1a1m s VAL 93 Ca -0.11 -1.11 -0.30 0.00 0.00 0.00 0.00 61.98 60.47 1a1m s VAL 93 Cb -0.16 -1.97 -0.07 0.00 0.00 0.00 0.00 36.38 34.18 1a1m s VAL 93 CO 0.06 0.40 1.13 -0.54 0.00 0.00 0.00 175.10 176.15 1a1m s LYS 94 N 1.24 4.54 0.21 2.72 1.02 -1.26 -0.38 119.74 127.83 1a1m s LYS 94 Ca 0.02 1.74 -0.30 0.00 0.02 0.00 0.00 55.97 57.44 1a1m s LYS 94 Cb -0.15 -3.30 -0.10 0.00 -0.52 0.00 0.00 37.83 33.77 1a1m s LYS 94 CO -0.11 -0.04 1.44 -0.46 -0.92 0.00 0.00 175.35 175.26 1a1m s TRP 95 N 0.16 3.09 -0.06 3.18 -0.00 0.14 -4.92 118.94 120.53 1a1m s TRP 95 Ca 0.52 0.97 0.06 0.00 -0.00 0.00 0.00 56.10 57.65 1a1m s TRP 95 Cb -0.29 -3.79 -0.01 0.00 -0.00 0.00 0.00 33.47 29.37 1a1m s TRP 95 CO 0.33 -2.66 -0.25 0.34 -0.00 0.00 0.00 176.95 174.71 1a1m s ASP 96 N 0.59 3.08 0.34 5.86 -1.08 -1.26 -4.81 116.67 119.39 1a1m s ASP 96 Ca 0.62 -0.51 0.05 0.00 -0.52 0.00 0.00 52.55 52.19 1a1m s ASP 96 Cb -0.41 -0.86 0.61 0.00 -1.46 0.00 0.00 42.92 40.81 1a1m s ASP 96 CO 0.39 0.24 1.86 0.03 0.52 0.00 0.00 175.17 178.21 1a1m h ARG 97 N 6.07 0.45 -0.80 4.34 3.08 -1.95 -3.12 114.38 122.46 1a1m h ARG 97 Ca -0.32 -0.11 -0.10 0.00 0.07 0.00 0.00 59.98 59.53 1a1m h ARG 97 Cb 1.18 -0.06 -0.06 0.00 0.08 0.00 0.00 29.97 31.11 1a1m h ARG 97 CO 0.47 0.54 0.12 -0.25 -1.07 0.00 0.00 179.97 179.78 1a1m n ASP 98 N -4.25 3.96 0.00 7.04 8.00 -1.26 -4.87 116.55 125.17 1a1m n ASP 98 Ca 0.01 -2.74 0.00 0.00 0.71 0.00 0.00 54.79 52.76 1a1m n ASP 98 Cb 0.28 -0.65 0.00 0.00 -0.02 0.00 0.00 41.12 40.72 1a1m n ASP 98 CO 0.00 0.00 0.00 0.23 -0.39 0.00 0.00 177.20 177.04