#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1jht s ILE 1 N 0.00 5.09 -0.11 1.12 -1.09 -1.26 -5.09 121.20 119.86 1jht s ILE 1 Ca 0.00 0.07 0.02 0.00 -2.23 0.00 0.00 60.65 58.51 1jht s ILE 1 Cb 0.00 -3.27 0.01 0.00 -1.58 0.00 0.00 42.46 37.62 1jht s ILE 1 CO 0.00 0.50 -0.17 -1.10 -1.23 0.00 0.00 174.94 172.94 1jht s GLN 2 N -0.05 2.38 -0.09 2.79 1.11 -1.26 -4.28 119.66 120.25 1jht s GLN 2 Ca 0.08 -0.62 0.03 0.00 0.01 0.00 0.00 55.36 54.86 1jht s GLN 2 Cb -0.12 -1.98 0.01 0.00 -1.01 0.00 0.00 33.01 29.91 1jht s GLN 2 CO 0.00 -0.04 -0.19 1.03 0.01 0.00 0.00 175.29 176.11 1jht s ARG 3 N 0.91 2.48 0.31 2.91 0.52 0.28 -4.92 118.95 121.43 1jht s ARG 3 Ca -0.08 -0.67 -0.27 0.00 -0.52 0.00 0.00 55.73 54.19 1jht s ARG 3 Cb -0.15 -1.96 -0.09 0.00 0.52 0.00 0.00 34.95 33.27 1jht s ARG 3 CO -0.01 0.07 0.99 -0.08 0.02 0.00 0.00 175.30 176.30 1jht s THR 4 N 0.60 3.95 0.36 0.02 -1.32 -1.26 -1.93 115.64 116.05 1jht s THR 4 Ca -0.14 1.74 -0.27 0.00 -1.21 0.00 0.00 61.69 61.81 1jht s THR 4 Cb -0.17 -4.02 -0.09 0.00 -1.51 0.00 0.00 72.50 66.71 1jht s THR 4 CO 0.05 0.25 1.16 -2.16 -2.21 0.00 0.00 174.62 171.70 1jht s PRO 5 N -1.79 4.24 0.01 7.08 0.04 -1.26 -4.36 135.00 138.96 1jht s PRO 5 Ca 0.48 1.84 -0.14 0.00 0.04 0.00 0.00 61.00 63.22 1jht s PRO 5 Cb -0.24 -2.83 -0.06 0.00 0.04 0.00 0.00 34.50 31.41 1jht s PRO 5 CO 0.30 -0.16 0.41 0.15 0.04 0.00 0.00 177.00 177.74 1jht s LYS 6 N -2.05 3.90 -0.06 4.56 1.02 0.74 -4.91 119.74 122.93 1jht s LYS 6 Ca 0.53 0.39 0.02 0.00 0.02 0.00 0.00 55.97 56.93 1jht s LYS 6 Cb -0.31 -3.19 0.01 0.00 -0.52 0.00 0.00 37.83 33.82 1jht s LYS 6 CO 0.40 0.67 -0.13 0.42 -0.92 0.00 0.00 175.35 175.79 1jht s ILE 7 N -1.13 1.15 -0.06 2.17 -1.09 -1.26 -1.38 121.20 119.61 1jht s ILE 7 Ca 0.25 -0.50 0.02 0.00 -2.23 0.00 0.00 60.65 58.19 1jht s ILE 7 Cb -0.16 -1.05 0.02 0.00 -1.58 0.00 0.00 42.46 39.69 1jht s ILE 7 CO 0.14 0.36 -0.09 -1.10 -1.23 0.00 0.00 174.94 173.01 1jht s GLN 8 N 0.57 1.41 -0.16 2.79 -0.21 -0.52 -5.00 119.66 118.55 1jht s GLN 8 Ca -0.13 -0.31 0.01 0.00 0.02 0.00 0.00 55.36 54.96 1jht s GLN 8 Cb -0.15 -1.24 0.01 0.00 1.00 0.00 0.00 33.01 32.63 1jht s GLN 8 CO 0.03 -0.03 -0.19 0.08 -2.12 0.00 0.00 175.29 173.07 1jht s VAL 9 N 0.81 2.20 0.24 1.09 1.01 -1.26 -0.69 120.40 123.80 1jht s VAL 9 Ca -0.12 -0.91 -0.22 0.00 0.00 0.00 0.00 61.98 60.73 1jht s VAL 9 Cb -0.15 -1.91 0.04 0.00 0.00 0.00 0.00 36.38 34.36 1jht s VAL 9 CO 0.02 0.53 0.82 -0.72 0.00 0.00 0.00 175.10 175.75 1jht s TYR 10 N 1.07 -0.14 0.18 5.22 1.13 -0.65 -4.54 117.35 119.62 1jht s TYR 10 Ca -0.01 -0.29 0.01 0.00 -1.41 0.00 0.00 57.07 55.38 1jht s TYR 10 Cb -0.14 0.70 -0.04 0.00 -1.10 0.00 0.00 41.96 41.37 1jht s TYR 10 CO -0.07 -1.11 0.34 -1.54 -2.51 0.00 0.00 175.55 170.66 1jht s SER 11 N -2.96 6.36 0.12 -0.18 1.04 -1.26 0.39 113.70 117.21 1jht s SER 11 Ca 0.12 0.28 -0.14 0.00 0.48 0.00 0.00 55.95 56.69 1jht s SER 11 Cb -0.04 -1.96 -0.03 0.00 0.10 0.00 0.00 66.02 64.09 1jht s SER 11 CO 0.06 0.00 1.53 -0.09 0.98 0.00 0.00 173.24 175.71 1jht h ARG 12 N 2.05 0.74 -6.45 4.02 2.43 -1.51 -3.45 114.38 112.20 1jht h ARG 12 Ca -0.48 -0.28 -0.64 0.00 -0.81 0.00 0.00 59.98 57.77 1jht h ARG 12 Cb 1.19 -0.04 -0.17 0.00 -0.42 0.00 0.00 29.97 30.53 1jht h ARG 12 CO 0.68 0.88 -0.80 -1.01 -1.51 0.00 0.00 179.97 178.22 1jht s HIS 13 N -4.79 2.29 0.17 2.20 3.76 -1.26 -5.04 115.29 112.62 1jht s HIS 13 Ca -0.13 -0.35 -0.33 0.00 -0.15 0.00 0.00 55.06 54.10 1jht s HIS 13 Cb 0.10 -1.08 -0.15 0.00 1.11 0.00 0.00 32.58 32.56 1jht s HIS 13 CO 0.81 0.58 1.25 -2.30 -0.85 0.00 0.00 174.74 174.23 1jht n PRO 14 N -0.07 1.36 -2.30 8.40 -0.02 -1.26 -4.84 135.00 136.26 1jht n PRO 14 Ca -0.10 0.49 -0.41 0.00 -2.02 0.00 0.00 63.50 61.46 1jht n PRO 14 Cb 0.58 -2.04 -0.03 0.00 -0.02 0.00 0.00 33.50 31.98 1jht n PRO 14 CO 0.00 0.00 0.00 0.00 1.98 0.00 0.00 175.50 177.48 1jht s ALA 15 N -0.03 3.48 -0.13 3.55 0.00 -1.26 -5.03 121.76 122.34 1jht s ALA 15 Ca 0.74 1.02 -0.04 0.00 0.00 0.00 0.00 51.96 53.68 1jht s ALA 15 Cb -0.82 -3.45 0.06 0.00 0.00 0.00 0.00 23.12 18.91 1jht s ALA 15 CO 0.50 -0.45 0.15 -2.00 0.00 0.00 0.00 175.76 173.96 1jht s GLU 16 N -0.12 0.07 0.20 0.00 2.12 -1.26 -5.12 118.70 114.59 1jht s GLU 16 Ca 0.55 0.30 -0.32 0.00 0.36 0.00 0.00 54.97 55.86 1jht s GLU 16 Cb -0.34 -0.90 -0.15 0.00 0.26 0.00 0.00 34.13 33.00 1jht s GLU 16 CO 0.37 -0.49 1.23 0.09 -0.54 0.00 0.00 175.26 175.93 1jht n ASN 17 N 5.31 1.78 0.00 -1.70 3.02 -1.26 -1.38 115.26 121.04 1jht n ASN 17 Ca -0.05 1.14 0.00 0.00 -0.03 0.00 0.00 54.58 55.64 1jht n ASN 17 Cb 0.50 -1.29 0.00 0.00 -0.61 0.00 0.00 39.78 38.38 1jht n ASN 17 CO 0.00 0.00 0.00 0.61 -2.62 0.00 0.00 177.26 175.25 1jht n GLY 18 N 2.01 1.47 3.45 7.41 0.00 -0.35 -5.00 105.19 114.18 1jht n GLY 18 Ca 0.14 0.00 -0.34 0.00 0.00 0.00 0.00 46.02 45.82 1jht n GLY 18 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 1jht s LYS 19 N -0.43 3.57 0.34 1.61 -0.14 -0.48 -4.99 119.74 119.23 1jht s LYS 19 Ca 0.00 -0.57 -0.29 0.00 -1.36 0.00 0.00 55.97 53.75 1jht s LYS 19 Cb 0.00 -2.86 -0.11 0.00 -1.68 0.00 0.00 37.83 33.18 1jht s LYS 19 CO 0.00 0.19 1.53 -1.13 -0.76 0.00 0.00 175.35 175.17 1jht n SER 20 N 3.68 3.78 -0.83 2.83 3.41 -1.26 -4.05 113.62 121.17 1jht n SER 20 Ca -0.18 1.19 0.00 0.00 -0.26 0.00 0.00 58.87 59.62 1jht n SER 20 Cb 0.52 -1.60 0.00 0.00 -0.26 0.00 0.00 64.21 62.87 1jht n SER 20 CO 0.00 0.00 0.00 -3.20 -0.16 0.00 0.00 175.04 171.68 1jht n ASN 21 N 1.24 0.00 -4.01 4.04 2.85 0.18 -4.97 115.26 114.59 1jht n ASN 21 Ca 0.05 -0.83 -0.23 0.00 -0.11 0.00 0.00 54.58 53.45 1jht n ASN 21 Cb 0.38 0.00 -0.16 0.00 1.24 0.00 0.00 39.78 41.24 1jht n ASN 21 CO 0.00 0.00 0.00 -0.36 -2.11 0.00 0.00 177.26 174.79 1jht s PHE 22 N -5.03 1.23 -0.23 1.20 0.40 -1.26 -1.12 117.98 113.16 1jht s PHE 22 Ca 0.00 -0.39 -0.14 0.00 -0.60 0.00 0.00 56.93 55.80 1jht s PHE 22 Cb 0.00 -0.90 -0.04 0.00 0.51 0.00 0.00 43.02 42.59 1jht s PHE 22 CO 0.00 -0.20 0.33 -1.17 0.70 0.00 0.00 175.22 174.88 1jht s LEU 23 N 0.50 4.11 0.06 -0.37 2.96 0.08 -1.14 118.68 124.88 1jht s LEU 23 Ca -0.10 0.34 0.05 0.00 -0.22 0.00 0.00 54.13 54.20 1jht s LEU 23 Cb -0.13 -2.38 -0.04 0.00 0.50 0.00 0.00 46.19 44.15 1jht s LEU 23 CO 0.02 -0.07 -0.08 0.20 -1.32 0.00 0.00 176.35 175.09 1jht s ASN 24 N 1.24 4.49 -0.28 3.68 0.01 0.16 -1.59 114.94 122.66 1jht s ASN 24 Ca 0.15 -0.27 -0.02 0.00 -0.71 0.00 0.00 52.86 52.00 1jht s ASN 24 Cb -0.15 -0.95 0.09 0.00 0.41 0.00 0.00 41.25 40.66 1jht s ASN 24 CO 0.08 0.23 0.09 0.00 -1.51 0.00 0.00 177.10 175.99 1jht s TYR 26 N 1.78 3.21 -0.19 0.00 5.04 0.13 -0.40 117.35 126.92 1jht s TYR 26 Ca 0.07 0.04 -0.03 0.00 -2.44 0.00 0.00 57.07 54.71 1jht s TYR 26 Cb -0.17 -2.70 -0.02 0.00 0.35 0.00 0.00 41.96 39.42 1jht s TYR 26 CO -0.24 -0.44 -0.05 0.14 -1.34 0.00 0.00 175.55 173.62 1jht s VAL 27 N 2.08 3.50 0.24 3.14 -7.23 0.20 -1.43 120.40 120.89 1jht s VAL 27 Ca 0.13 -0.47 -0.01 0.00 -1.81 0.00 0.00 61.98 59.82 1jht s VAL 27 Cb -0.16 -2.56 -0.03 0.00 0.56 0.00 0.00 36.38 34.19 1jht s VAL 27 CO 0.12 0.45 0.23 -0.94 -0.31 0.00 0.00 175.10 174.65 1jht s SER 28 N 1.01 0.42 -1.58 4.85 1.04 -0.48 -0.11 113.70 118.86 1jht s SER 28 Ca 0.00 -1.40 0.00 0.00 0.48 0.00 0.00 55.95 55.04 1jht s SER 28 Cb -0.15 0.46 0.00 0.00 0.10 0.00 0.00 66.02 66.43 1jht s SER 28 CO 0.00 -0.95 0.00 0.61 0.98 0.00 0.00 173.24 173.88 1jht n GLY 29 N -0.36 1.51 3.95 7.32 0.00 -0.14 -0.19 105.19 117.28 1jht n GLY 29 Ca 0.02 -0.24 -0.21 0.00 0.00 0.00 0.00 46.02 45.60 1jht n GLY 29 CO 0.00 0.00 0.00 -0.11 0.00 0.00 0.00 173.32 173.21 1jht s PHE 30 N -2.50 3.34 -0.29 1.61 -0.71 -1.14 -4.31 117.98 113.98 1jht s PHE 30 Ca 0.00 -0.07 -0.19 0.00 -1.04 0.00 0.00 56.93 55.62 1jht s PHE 30 Cb 0.00 -1.64 0.14 0.00 -1.21 0.00 0.00 43.02 40.31 1jht s PHE 30 CO 0.00 0.36 1.02 -1.58 -1.34 0.00 0.00 175.22 173.68 1jht s HIS 31 N -2.04 -0.51 1.24 3.49 2.46 -0.81 -0.99 115.29 118.13 1jht s HIS 31 Ca 0.36 1.09 -0.20 0.00 0.47 0.00 0.00 55.06 56.77 1jht s HIS 31 Cb -0.09 0.35 0.30 0.00 -0.13 0.00 0.00 32.58 33.02 1jht s HIS 31 CO 0.29 -0.25 1.11 -1.25 -2.47 0.00 0.00 174.74 172.17 1jht s PRO 32 N 0.92 -1.55 0.45 2.88 0.04 -1.26 -0.56 135.00 135.92 1jht s PRO 32 Ca -0.04 -0.16 0.24 0.00 0.04 0.00 0.00 61.00 61.08 1jht s PRO 32 Cb -0.04 -1.57 0.98 0.00 0.04 0.00 0.00 34.50 33.91 1jht s PRO 32 CO -0.12 -3.91 1.86 0.66 0.04 0.00 0.00 177.00 175.53 1jht h SER 33 N -2.72 0.00 -2.64 6.66 4.64 -1.99 -3.44 113.55 114.06 1jht h SER 33 Ca -0.43 0.00 -0.54 0.00 -0.47 0.00 0.00 61.79 60.35 1jht h SER 33 Cb 1.29 0.00 0.01 0.00 -0.31 0.00 0.00 62.40 63.39 1jht h SER 33 CO 0.30 0.22 1.04 -1.81 -0.87 0.00 0.00 176.83 175.71 1jht s ASP 34 N -6.21 6.62 -0.08 4.97 1.01 -1.26 -4.96 116.67 116.76 1jht s ASP 34 Ca -0.00 2.42 -0.22 0.00 0.71 0.00 0.00 52.55 55.46 1jht s ASP 34 Cb 0.11 -2.55 0.05 0.00 1.01 0.00 0.00 42.92 41.54 1jht s ASP 34 CO 0.63 -0.91 0.52 -0.51 0.21 0.00 0.00 175.17 175.11 1jht s ILE 35 N 3.21 0.02 -0.18 0.77 2.07 -1.26 -4.59 121.20 121.25 1jht s ILE 35 Ca 0.75 -0.17 -0.03 0.00 -1.41 0.00 0.00 60.65 59.79 1jht s ILE 35 Cb -0.38 -0.80 -0.02 0.00 0.13 0.00 0.00 42.46 41.39 1jht s ILE 35 CO 0.32 -0.09 -0.05 -1.61 -1.91 0.00 0.00 174.94 171.60 1jht s GLU 36 N -0.86 3.50 -0.08 3.50 2.02 -0.33 -4.98 118.70 121.48 1jht s GLU 36 Ca -0.09 -0.59 0.00 0.00 0.02 0.00 0.00 54.97 54.31 1jht s GLU 36 Cb -0.03 -2.92 0.02 0.00 0.10 0.00 0.00 34.13 31.31 1jht s GLU 36 CO 0.06 0.05 -0.06 0.08 0.02 0.00 0.00 175.26 175.40 1jht s VAL 37 N 0.85 0.80 -0.01 2.63 1.01 -1.26 -1.19 120.40 123.23 1jht s VAL 37 Ca -0.01 -0.20 0.02 0.00 0.00 0.00 0.00 61.98 61.78 1jht s VAL 37 Cb -0.15 -0.83 0.00 0.00 0.00 0.00 0.00 36.38 35.41 1jht s VAL 37 CO 0.01 0.31 -0.07 -1.81 0.00 0.00 0.00 175.10 173.55 1jht s ASP 38 N 1.36 0.87 0.00 3.32 1.01 -0.42 -5.00 116.67 117.81 1jht s ASP 38 Ca -0.03 -0.13 -0.12 0.00 0.71 0.00 0.00 52.55 52.98 1jht s ASP 38 Cb -0.14 -0.18 -0.05 0.00 1.01 0.00 0.00 42.92 43.56 1jht s ASP 38 CO -0.03 0.06 0.37 -0.76 0.21 0.00 0.00 175.17 175.01 1jht s LEU 39 N 0.08 4.44 -0.03 1.23 1.43 -1.26 -0.16 118.68 124.40 1jht s LEU 39 Ca -0.01 0.85 0.07 0.00 -1.03 0.00 0.00 54.13 54.02 1jht s LEU 39 Cb -0.06 -2.60 -0.02 0.00 0.03 0.00 0.00 46.19 43.55 1jht s LEU 39 CO -0.00 0.30 -0.24 -0.76 0.23 0.00 0.00 176.35 175.88 1jht s LEU 40 N -1.26 2.05 -0.30 1.79 1.43 0.17 -1.02 118.68 121.53 1jht s LEU 40 Ca 0.25 -0.46 -0.00 0.00 -1.03 0.00 0.00 54.13 52.88 1jht s LEU 40 Cb -0.15 -1.28 0.06 0.00 0.03 0.00 0.00 46.19 44.84 1jht s LEU 40 CO 0.13 0.28 -0.02 -0.75 0.23 0.00 0.00 176.35 176.23 1jht s LYS 41 N -0.45 2.33 -1.39 1.70 2.20 0.08 -1.60 119.74 122.61 1jht s LYS 41 Ca 0.06 -1.33 -0.04 0.00 -0.36 0.00 0.00 55.97 54.30 1jht s LYS 41 Cb -0.11 -3.12 0.03 0.00 -1.51 0.00 0.00 37.83 33.12 1jht s LYS 41 CO 0.00 -0.64 0.74 0.09 -0.36 0.00 0.00 175.35 175.18 1jht n ASN 42 N 4.56 -2.02 0.00 1.43 3.02 0.25 -1.51 115.26 120.98 1jht n ASN 42 Ca -0.12 -0.84 0.00 0.00 -0.03 0.00 0.00 54.58 53.59 1jht n ASN 42 Cb 0.43 -3.85 0.00 0.00 -0.61 0.00 0.00 39.78 35.75 1jht n ASN 42 CO 0.00 0.00 0.00 0.61 -2.62 0.00 0.00 177.26 175.25 1jht n GLY 43 N -1.66 0.72 3.25 7.41 0.00 -1.26 -5.01 105.19 108.64 1jht n GLY 43 Ca -0.21 0.00 -0.32 0.00 0.00 0.00 0.00 46.02 45.49 1jht n GLY 43 CO 0.00 0.00 0.00 -0.54 0.00 0.00 0.00 173.32 172.78 1jht s GLU 44 N -0.21 2.98 0.24 1.61 2.02 -0.57 -5.05 118.70 119.72 1jht s GLU 44 Ca 0.00 -0.87 -0.30 0.00 0.02 0.00 0.00 54.97 53.83 1jht s GLU 44 Cb 0.00 -2.30 -0.15 0.00 0.10 0.00 0.00 34.13 31.78 1jht s GLU 44 CO 0.00 0.23 1.08 -2.13 0.02 0.00 0.00 175.26 174.46 1jht n ARG 45 N 3.40 1.31 -3.47 1.61 0.63 -1.26 -0.74 116.66 118.14 1jht n ARG 45 Ca -0.19 0.46 -0.37 0.00 -0.92 0.00 0.00 57.85 56.84 1jht n ARG 45 Cb 0.53 -1.89 -0.07 0.00 0.45 0.00 0.00 32.46 31.48 1jht n ARG 45 CO 0.00 0.00 0.00 0.42 -2.51 0.00 0.00 177.63 175.54 1jht s ILE 46 N -0.69 5.24 -0.12 5.15 1.09 -0.19 -4.80 121.20 126.87 1jht s ILE 46 Ca 0.64 0.71 -0.26 0.00 -1.10 0.00 0.00 60.65 60.64 1jht s ILE 46 Cb -0.75 -3.70 -0.27 0.00 -1.06 0.00 0.00 42.46 36.69 1jht s ILE 46 CO 0.57 0.40 0.72 -0.33 -0.10 0.00 0.00 174.94 176.20 1jht h GLU 47 N 6.41 0.08 -4.44 2.79 5.08 -1.93 -3.40 114.58 119.17 1jht h GLU 47 Ca -0.43 -0.14 -0.68 0.00 -1.00 0.00 0.00 59.36 57.11 1jht h GLU 47 Cb 1.18 0.05 -0.03 0.00 0.50 0.00 0.00 28.75 30.45 1jht h GLU 47 CO 0.73 1.07 2.79 1.17 -1.00 0.00 0.00 179.01 183.77 1jht n LYS 48 N -4.44 2.67 -5.21 2.33 4.81 -1.26 -4.87 118.16 112.19 1jht n LYS 48 Ca -0.14 -2.60 -0.32 0.00 -0.87 0.00 0.00 58.31 54.38 1jht n LYS 48 Cb 0.60 -3.29 -0.16 0.00 0.02 0.00 0.00 35.03 32.21 1jht n LYS 48 CO 0.00 0.00 0.00 0.08 1.17 0.00 0.00 177.40 178.65 1jht s VAL 49 N 3.91 2.21 0.37 3.15 1.01 -1.26 -4.48 120.40 125.31 1jht s VAL 49 Ca 0.50 -1.02 0.08 0.00 0.00 0.00 0.00 61.98 61.55 1jht s VAL 49 Cb 0.12 -1.81 -0.04 0.00 0.00 0.00 0.00 36.38 34.65 1jht s VAL 49 CO -0.02 0.57 0.21 -1.61 0.00 0.00 0.00 175.10 174.25 1jht s GLU 50 N -0.22 2.40 0.04 2.72 2.02 0.85 -4.94 118.70 121.57 1jht s GLU 50 Ca -0.02 -1.60 -0.11 0.00 0.02 0.00 0.00 54.97 53.26 1jht s GLU 50 Cb -0.13 -2.19 0.01 0.00 0.10 0.00 0.00 34.13 31.92 1jht s GLU 50 CO 0.03 -0.01 0.24 -3.38 0.02 0.00 0.00 175.26 172.16 1jht s HIS 51 N -2.47 -0.02 0.99 1.61 -3.43 -1.26 -0.79 115.29 109.93 1jht s HIS 51 Ca 0.41 -0.15 -0.15 0.00 -0.80 0.00 0.00 55.06 54.36 1jht s HIS 51 Cb -0.01 0.03 0.19 0.00 -1.43 0.00 0.00 32.58 31.36 1jht s HIS 51 CO 0.24 -0.46 1.20 -1.54 -2.00 0.00 0.00 174.74 172.18 1jht s SER 52 N -2.04 2.80 0.09 7.38 1.04 -0.37 -4.99 113.70 117.61 1jht s SER 52 Ca -0.05 0.64 -0.25 0.00 0.48 0.00 0.00 55.95 56.76 1jht s SER 52 Cb -0.01 -0.95 -0.06 0.00 0.10 0.00 0.00 66.02 65.10 1jht s SER 52 CO -0.03 -2.96 0.78 -1.81 0.98 0.00 0.00 173.24 170.19 1jht s ASP 53 N -4.32 7.28 0.06 7.02 1.01 -1.26 -4.79 116.67 121.68 1jht s ASP 53 Ca 0.69 1.53 -0.35 0.00 0.71 0.00 0.00 52.55 55.12 1jht s ASP 53 Cb -0.10 -2.48 -0.14 0.00 1.01 0.00 0.00 42.92 41.21 1jht s ASP 53 CO 0.54 0.07 1.58 -0.11 0.21 0.00 0.00 175.17 177.46 1jht n LEU 54 N 2.43 2.71 -4.20 1.23 7.94 -1.26 -4.93 117.00 120.91 1jht n LEU 54 Ca -0.03 1.07 -0.17 0.00 -1.11 0.00 0.00 56.01 55.77 1jht n LEU 54 Cb 0.50 -1.33 -0.07 0.00 0.53 0.00 0.00 43.42 43.05 1jht n LEU 54 CO 0.47 -0.46 -0.03 -0.55 -1.11 0.00 0.00 177.39 175.71 1jht s SER 55 N 1.58 1.25 0.07 1.96 0.15 -1.23 -5.05 113.70 112.43 1jht s SER 55 Ca 0.84 -1.62 -0.07 0.00 0.70 0.00 0.00 55.95 55.81 1jht s SER 55 Cb -0.79 0.58 -0.01 0.00 -1.71 0.00 0.00 66.02 64.09 1jht s SER 55 CO 0.45 -1.13 0.14 0.72 1.20 0.00 0.00 173.24 174.62 1jht s PHE 56 N -3.37 0.22 0.81 3.44 -0.12 -1.26 -1.89 117.98 115.82 1jht s PHE 56 Ca 0.37 -0.65 -0.05 0.00 -0.05 0.00 0.00 56.93 56.55 1jht s PHE 56 Cb 0.02 -0.13 0.17 0.00 -0.63 0.00 0.00 43.02 42.44 1jht s PHE 56 CO 0.23 -0.49 1.11 -1.12 -0.05 0.00 0.00 175.22 174.91 1jht s SER 57 N -2.75 3.82 0.28 1.98 0.01 0.10 -4.91 113.70 112.24 1jht s SER 57 Ca 0.04 -0.32 0.02 0.00 1.31 0.00 0.00 55.95 56.99 1jht s SER 57 Cb 0.04 0.14 0.61 0.00 0.21 0.00 0.00 66.02 67.02 1jht s SER 57 CO -0.10 -2.24 1.78 0.50 0.41 0.00 0.00 173.24 173.59 1jht h LYS 58 N -0.92 0.72 -0.49 12.44 3.64 -2.03 0.15 116.57 130.08 1jht h LYS 58 Ca -0.37 -0.04 0.00 0.00 -1.27 0.00 0.00 60.65 58.97 1jht h LYS 58 Cb 1.25 -0.16 0.00 0.00 -0.41 0.00 0.00 32.23 32.91 1jht h LYS 58 CO 0.36 0.47 0.00 -0.40 -2.27 0.00 0.00 179.45 177.61 1jht n ASP 59 N -4.79 0.49 0.00 4.20 5.75 -1.26 -4.83 116.55 116.10 1jht n ASP 59 Ca 0.20 -1.99 0.00 0.00 -0.01 0.00 0.00 54.79 52.98 1jht n ASP 59 Cb 0.47 -0.24 0.00 0.00 -1.03 0.00 0.00 41.12 40.32 1jht n ASP 59 CO 0.00 0.00 0.00 0.79 -0.11 0.00 0.00 177.20 177.88 1jht n TRP 60 N -0.25 0.00 -2.46 2.11 7.02 0.51 -4.99 117.44 119.37 1jht n TRP 60 Ca 0.00 0.00 -0.36 0.00 -1.02 0.00 0.00 57.50 56.12 1jht n TRP 60 Cb 0.12 -0.55 -0.03 0.00 -2.42 0.00 0.00 31.31 28.43 1jht n TRP 60 CO 0.00 0.00 0.00 -1.54 -2.02 0.00 0.00 177.69 174.13 1jht s SER 61 N -2.71 6.55 0.45 -0.99 1.04 -1.26 -4.65 113.70 112.12 1jht s SER 61 Ca 0.00 2.10 -0.09 0.00 0.48 0.00 0.00 55.95 58.45 1jht s SER 61 Cb 0.00 -2.59 -0.05 0.00 0.10 0.00 0.00 66.02 63.48 1jht s SER 61 CO 0.00 -0.64 0.80 -0.36 0.98 0.00 0.00 173.24 174.02 1jht s PHE 62 N -1.66 3.51 -0.05 5.02 0.08 -0.16 0.03 117.98 124.76 1jht s PHE 62 Ca 0.60 1.00 -0.10 0.00 0.12 0.00 0.00 56.93 58.56 1jht s PHE 62 Cb -0.23 -2.43 0.02 0.00 -0.57 0.00 0.00 43.02 39.81 1jht s PHE 62 CO 0.29 -0.22 0.23 1.52 -0.10 0.00 0.00 175.22 176.95 1jht s TYR 63 N -2.56 -0.17 -0.03 0.36 -0.85 -0.79 -0.97 117.35 112.33 1jht s TYR 63 Ca 0.50 0.38 -0.05 0.00 -0.52 0.00 0.00 57.07 57.38 1jht s TYR 63 Cb -0.10 0.06 0.01 0.00 0.38 0.00 0.00 41.96 42.30 1jht s TYR 63 CO 0.37 -0.23 0.13 -0.51 -1.52 0.00 0.00 175.55 173.80 1jht s LEU 64 N -0.56 1.55 -0.20 -3.49 1.43 0.84 -3.51 118.68 114.73 1jht s LEU 64 Ca -0.07 0.08 -0.03 0.00 -1.03 0.00 0.00 54.13 53.08 1jht s LEU 64 Cb -0.04 0.51 -0.01 0.00 0.03 0.00 0.00 46.19 46.68 1jht s LEU 64 CO 0.01 -0.16 -0.05 -0.22 0.23 0.00 0.00 176.35 176.16 1jht s LEU 65 N -0.47 2.89 -0.11 1.79 2.96 -1.26 -0.62 118.68 123.85 1jht s LEU 65 Ca -0.05 -0.37 -0.03 0.00 -0.22 0.00 0.00 54.13 53.46 1jht s LEU 65 Cb -0.04 -1.72 -0.03 0.00 0.50 0.00 0.00 46.19 44.90 1jht s LEU 65 CO 0.01 0.02 -0.02 -0.31 -1.32 0.00 0.00 176.35 174.73 1jht s TYR 66 N 1.26 3.09 0.03 5.38 1.51 0.47 -1.23 117.35 127.86 1jht s TYR 66 Ca 0.03 0.00 -0.13 0.00 -1.01 0.00 0.00 57.07 55.97 1jht s TYR 66 Cb -0.14 -1.86 0.02 0.00 -0.11 0.00 0.00 41.96 39.87 1jht s TYR 66 CO -0.02 0.26 0.28 1.52 -1.11 0.00 0.00 175.55 176.49 1jht s TYR 67 N -0.37 -0.08 -0.06 2.71 1.13 0.03 0.46 117.35 121.18 1jht s TYR 67 Ca 0.07 -0.04 -0.08 0.00 -1.41 0.00 0.00 57.07 55.60 1jht s TYR 67 Cb -0.12 0.07 0.02 0.00 -1.10 0.00 0.00 41.96 40.82 1jht s TYR 67 CO 0.02 -0.47 0.21 -0.08 -2.51 0.00 0.00 175.55 172.72 1jht s THR 68 N -2.38 0.02 0.23 -3.49 -1.32 -0.62 -0.10 115.64 107.97 1jht s THR 68 Ca -0.06 -0.17 -0.30 0.00 -1.21 0.00 0.00 61.69 59.95 1jht s THR 68 Cb -0.02 -0.36 -0.09 0.00 -1.51 0.00 0.00 72.50 70.53 1jht s THR 68 CO -0.02 -0.09 1.03 -0.70 -2.21 0.00 0.00 174.62 172.62 1jht s GLU 69 N -0.28 4.72 0.20 7.08 2.12 -1.26 -0.74 118.70 130.54 1jht s GLU 69 Ca -0.04 1.63 -0.18 0.00 0.36 0.00 0.00 54.97 56.74 1jht s GLU 69 Cb -0.03 -3.26 0.03 0.00 0.26 0.00 0.00 34.13 31.13 1jht s GLU 69 CO 0.01 0.30 0.55 -0.59 -0.54 0.00 0.00 175.26 174.99 1jht s PHE 70 N -0.87 -0.18 -0.27 5.30 -0.71 -0.28 -4.89 117.98 116.08 1jht s PHE 70 Ca 0.44 -0.16 0.03 0.00 -1.04 0.00 0.00 56.93 56.20 1jht s PHE 70 Cb -0.28 0.44 0.07 0.00 -1.21 0.00 0.00 43.02 42.03 1jht s PHE 70 CO 0.35 -0.93 -0.06 0.99 -1.34 0.00 0.00 175.22 174.23 1jht s THR 71 N -3.86 2.00 0.50 -4.49 2.01 -1.26 0.51 115.64 111.04 1jht s THR 71 Ca 0.08 -1.65 -0.22 0.00 0.31 0.00 0.00 61.69 60.21 1jht s THR 71 Cb -0.01 -2.21 -0.06 0.00 0.01 0.00 0.00 72.50 70.22 1jht s THR 71 CO -0.03 -0.16 1.26 -2.16 -0.69 0.00 0.00 174.62 172.83 1jht s PRO 72 N 1.15 3.45 0.37 4.92 0.04 -1.26 -4.79 135.00 138.89 1jht s PRO 72 Ca -0.04 1.99 0.04 0.00 0.04 0.00 0.00 61.00 63.03 1jht s PRO 72 Cb -0.19 -2.33 -0.03 0.00 0.04 0.00 0.00 34.50 31.98 1jht s PRO 72 CO -0.06 -0.87 0.12 0.95 0.04 0.00 0.00 177.00 177.18 1jht s THR 73 N -1.43 0.70 0.13 1.26 -4.23 -1.26 -1.22 115.64 109.59 1jht s THR 73 Ca 0.68 -2.00 0.02 0.00 -1.18 0.00 0.00 61.69 59.21 1jht s THR 73 Cb -0.34 -2.47 -0.19 0.00 1.34 0.00 0.00 72.50 70.83 1jht s THR 73 CO 0.41 0.00 1.30 -0.08 -0.54 0.00 0.00 174.62 175.71 1jht h GLU 74 N 1.92 0.17 0.00 3.99 4.81 -1.98 -3.33 114.58 120.15 1jht h GLU 74 Ca -0.36 -0.22 -0.04 0.00 -0.13 0.00 0.00 59.36 58.60 1jht h GLU 74 Cb 1.26 0.07 -0.01 0.00 0.63 0.00 0.00 28.75 30.71 1jht h GLU 74 CO 0.59 1.02 -1.19 0.36 -0.73 0.00 0.00 179.01 179.06 1jht n LYS 75 N -3.56 0.61 -2.34 1.92 2.85 -1.26 -4.90 118.16 111.48 1jht n LYS 75 Ca -0.04 0.12 -0.43 0.00 -1.05 0.00 0.00 58.31 56.91 1jht n LYS 75 Cb 0.88 -1.80 -0.02 0.00 -0.65 0.00 0.00 35.03 33.45 1jht n LYS 75 CO 0.00 0.00 0.00 -0.51 -0.05 0.00 0.00 177.40 176.84 1jht s ASP 76 N -5.39 6.87 -0.21 -5.58 1.01 -1.25 -5.01 116.67 107.11 1jht s ASP 76 Ca -0.02 1.77 -0.13 0.00 0.71 0.00 0.00 52.55 54.89 1jht s ASP 76 Cb 0.10 -2.54 -0.05 0.00 1.01 0.00 0.00 42.92 41.44 1jht s ASP 76 CO 0.81 -0.81 0.25 -1.61 0.21 0.00 0.00 175.17 174.01 1jht s GLU 77 N 3.65 4.16 0.16 8.23 0.41 -1.26 -4.74 118.70 129.30 1jht s GLU 77 Ca 0.58 -0.05 0.10 0.00 -0.41 0.00 0.00 54.97 55.19 1jht s GLU 77 Cb -0.24 -3.49 -0.04 0.00 -1.78 0.00 0.00 34.13 28.58 1jht s GLU 77 CO 0.18 0.11 -0.19 0.71 -0.49 0.00 0.00 175.26 175.58 1jht s TYR 78 N 0.88 2.44 0.21 1.61 1.51 -1.26 0.84 117.35 123.58 1jht s TYR 78 Ca 0.13 -0.30 -0.22 0.00 -1.01 0.00 0.00 57.07 55.66 1jht s TYR 78 Cb -0.13 -1.24 0.05 0.00 -0.11 0.00 0.00 41.96 40.52 1jht s TYR 78 CO 0.04 0.45 0.68 0.00 -1.11 0.00 0.00 175.55 175.61 1jht s ALA 79 N -1.46 -1.44 -0.14 3.71 0.00 -0.63 -0.37 121.76 121.44 1jht s ALA 79 Ca 0.20 0.13 0.02 0.00 0.00 0.00 0.00 51.96 52.32 1jht s ALA 79 Cb -0.09 0.85 0.01 0.00 0.00 0.00 0.00 23.12 23.88 1jht s ALA 79 CO 0.11 -0.90 -0.21 0.00 0.00 0.00 0.00 175.76 174.75 1jht s ARG 81 N 0.79 4.02 -0.05 0.00 3.52 0.77 -0.44 118.95 127.57 1jht s ARG 81 Ca -0.07 -0.30 0.03 0.00 -0.13 0.00 0.00 55.73 55.26 1jht s ARG 81 Cb -0.16 -3.49 0.01 0.00 -1.56 0.00 0.00 34.95 29.75 1jht s ARG 81 CO -0.01 0.05 -0.14 0.08 -0.81 0.00 0.00 175.30 174.47 1jht s VAL 82 N 1.06 1.22 -0.03 7.11 1.01 0.12 -1.30 120.40 129.59 1jht s VAL 82 Ca 0.07 -0.56 0.05 0.00 0.00 0.00 0.00 61.98 61.54 1jht s VAL 82 Cb -0.14 -1.08 -0.01 0.00 0.00 0.00 0.00 36.38 35.15 1jht s VAL 82 CO 0.04 0.37 -0.18 0.21 0.00 0.00 0.00 175.10 175.54 1jht s ASN 83 N 0.38 2.18 0.10 3.32 2.47 -0.33 0.03 114.94 123.09 1jht s ASN 83 Ca -0.10 -0.34 -0.14 0.00 0.42 0.00 0.00 52.86 52.70 1jht s ASN 83 Cb -0.13 -0.39 0.02 0.00 -1.45 0.00 0.00 41.25 39.30 1jht s ASN 83 CO 0.03 0.20 0.32 -2.28 -3.72 0.00 0.00 177.10 171.65 1jht s HIS 84 N -0.25 -0.09 0.58 0.43 5.65 -1.26 -1.18 115.29 119.17 1jht s HIS 84 Ca 0.03 -0.22 0.28 0.00 0.25 0.00 0.00 55.06 55.40 1jht s HIS 84 Cb -0.09 0.14 1.69 0.00 -1.18 0.00 0.00 32.58 33.14 1jht s HIS 84 CO 0.00 -0.62 2.16 -0.24 -0.65 0.00 0.00 174.74 175.40 1jht h VAL 85 N 2.64 0.54 0.00 0.89 3.04 -1.95 -0.81 116.25 120.60 1jht h VAL 85 Ca -0.33 0.00 0.00 0.00 -1.01 0.00 0.00 66.70 65.36 1jht h VAL 85 Cb 1.23 0.91 0.00 0.00 -2.01 0.00 0.00 31.29 31.42 1jht h VAL 85 CO 0.49 0.00 0.00 0.35 -1.01 0.00 0.00 177.57 177.40 1jht n THR 86 N -3.89 0.12 -3.88 3.17 -2.24 -1.26 -4.78 114.28 101.51 1jht n THR 86 Ca -0.00 0.03 -0.35 0.00 -2.27 0.00 0.00 64.05 61.45 1jht n THR 86 Cb 0.22 -0.56 -0.10 0.00 -2.10 0.00 0.00 70.33 67.78 1jht n THR 86 CO 0.00 0.00 0.00 -0.76 -0.57 0.00 0.00 175.07 173.74 1jht s LEU 87 N -2.86 3.81 0.37 3.22 1.43 -0.31 -4.98 118.68 119.36 1jht s LEU 87 Ca 0.17 0.03 0.05 0.00 -1.03 0.00 0.00 54.13 53.35 1jht s LEU 87 Cb 0.18 -1.99 0.72 0.00 0.03 0.00 0.00 46.19 45.13 1jht s LEU 87 CO 0.47 0.11 2.01 0.28 0.23 0.00 0.00 176.35 179.45 1jht h SER 88 N 7.20 0.58 -5.14 2.29 0.02 -1.86 -3.44 113.55 113.20 1jht h SER 88 Ca -0.37 -0.03 -0.11 0.00 -0.84 0.00 0.00 61.79 60.43 1jht h SER 88 Cb 1.17 -0.15 -0.16 0.00 0.14 0.00 0.00 62.40 63.40 1jht h SER 88 CO 0.66 0.46 -0.52 -1.10 -1.14 0.00 0.00 176.83 175.19 1jht s GLN 89 N -5.49 0.65 0.36 3.45 -1.52 -1.26 -5.13 119.66 110.72 1jht s GLN 89 Ca -0.09 -0.91 -0.27 0.00 -1.95 0.00 0.00 55.36 52.14 1jht s GLN 89 Cb 0.17 0.25 -0.12 0.00 -0.22 0.00 0.00 33.01 33.10 1jht s GLN 89 CO 0.75 -0.17 1.25 -2.30 -0.25 0.00 0.00 175.29 174.57 1jht n PRO 90 N 0.42 1.98 -3.67 2.91 -0.02 -1.26 -4.91 135.00 130.44 1jht n PRO 90 Ca -0.17 0.70 -0.36 0.00 -2.02 0.00 0.00 63.50 61.65 1jht n PRO 90 Cb 0.60 -2.28 -0.08 0.00 -0.02 0.00 0.00 33.50 31.71 1jht n PRO 90 CO 0.00 0.00 0.00 0.21 1.98 0.00 0.00 175.50 177.69 1jht s LYS 91 N -1.93 4.15 -0.25 -0.52 2.20 0.10 -4.90 119.74 118.60 1jht s LYS 91 Ca 0.57 -0.18 -0.03 0.00 -0.36 0.00 0.00 55.97 55.98 1jht s LYS 91 Cb -0.56 -3.47 0.02 0.00 -1.51 0.00 0.00 37.83 32.31 1jht s LYS 91 CO 0.61 0.19 -0.04 0.42 -0.36 0.00 0.00 175.35 176.17 1jht s ILE 92 N 0.67 3.07 -0.23 5.43 1.01 -1.26 0.13 121.20 130.02 1jht s ILE 92 Ca 0.09 -0.90 -0.06 0.00 0.00 0.00 0.00 60.65 59.78 1jht s ILE 92 Cb -0.12 -2.54 -0.02 0.00 0.01 0.00 0.00 42.46 39.79 1jht s ILE 92 CO 0.01 0.22 0.02 -0.69 0.00 0.00 0.00 174.94 174.50 1jht s VAL 93 N 1.37 3.97 0.50 2.92 1.01 0.42 -4.93 120.40 125.65 1jht s VAL 93 Ca 0.01 -0.30 -0.18 0.00 0.00 0.00 0.00 61.98 61.51 1jht s VAL 93 Cb -0.16 -2.82 -0.08 0.00 0.00 0.00 0.00 36.38 33.31 1jht s VAL 93 CO -0.04 0.39 1.00 -0.54 0.00 0.00 0.00 175.10 175.91 1jht s LYS 94 N 1.37 3.91 -0.40 2.72 1.02 -1.26 0.52 119.74 127.62 1jht s LYS 94 Ca 0.05 1.11 -0.26 0.00 0.02 0.00 0.00 55.97 56.89 1jht s LYS 94 Cb -0.15 -2.13 0.02 0.00 -0.52 0.00 0.00 37.83 35.06 1jht s LYS 94 CO 0.01 -0.31 0.93 -0.46 -0.92 0.00 0.00 175.35 174.60 1jht s TRP 95 N -2.36 3.03 -0.61 3.18 -0.00 0.51 -4.84 118.94 117.85 1jht s TRP 95 Ca 0.62 0.66 -0.17 0.00 -0.00 0.00 0.00 56.10 57.20 1jht s TRP 95 Cb -0.12 -3.75 0.13 0.00 -0.00 0.00 0.00 33.47 29.73 1jht s TRP 95 CO 0.25 -0.91 0.65 0.34 -0.00 0.00 0.00 176.95 177.28 1jht s ASP 96 N 2.00 6.26 0.29 5.86 2.15 -1.26 -4.76 116.67 127.20 1jht s ASP 96 Ca 0.38 -1.71 0.03 0.00 0.43 0.00 0.00 52.55 51.67 1jht s ASP 96 Cb -0.11 -2.26 0.63 0.00 -0.30 0.00 0.00 42.92 40.87 1jht s ASP 96 CO 0.21 -0.97 1.80 0.03 -0.17 0.00 0.00 175.17 176.07 1jht h ARG 97 N 8.93 0.80 0.00 4.34 3.08 -1.94 -3.40 114.38 126.19 1jht h ARG 97 Ca -0.24 -0.05 0.00 0.00 0.07 0.00 0.00 59.98 59.76 1jht h ARG 97 Cb 1.08 -0.18 0.00 0.00 0.08 0.00 0.00 29.97 30.95 1jht h ARG 97 CO 1.05 0.53 0.00 -3.47 -1.07 0.00 0.00 179.97 177.01 1jht n ASP 98 N -4.73 0.00 0.00 7.04 -0.08 -1.26 -4.94 116.55 112.58 1jht n ASP 98 Ca 0.20 0.00 0.00 0.00 -1.51 0.00 0.00 54.79 53.48 1jht n ASP 98 Cb 0.46 0.00 0.00 0.00 2.34 0.00 0.00 41.12 43.92 1jht n ASP 98 CO 0.00 0.00 0.00 0.23 0.12 0.00 0.00 177.20 177.55