#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2x4n n ILE 1 N 0.00 2.74 -3.73 1.12 5.41 -1.26 -5.02 119.36 118.63 2x4n n ILE 1 Ca 0.00 -0.50 -0.12 0.00 1.00 0.00 0.00 62.75 63.13 2x4n n ILE 1 Cb 0.00 -1.60 -0.11 0.00 -0.71 0.00 0.00 39.64 37.22 2x4n n ILE 1 CO 0.00 0.00 0.00 -1.10 0.00 0.00 0.00 176.55 175.45 2x4n s GLN 2 N -2.32 0.41 -0.01 0.38 -0.21 -1.26 -4.57 119.66 112.08 2x4n s GLN 2 Ca 0.62 0.62 0.04 0.00 0.02 0.00 0.00 55.36 56.66 2x4n s GLN 2 Cb -0.49 0.11 -0.01 0.00 1.00 0.00 0.00 33.01 33.62 2x4n s GLN 2 CO 0.57 -0.10 -0.12 1.03 -2.12 0.00 0.00 175.29 174.55 2x4n s ARG 3 N 0.68 0.98 0.13 2.91 0.52 -0.10 -4.91 118.95 119.15 2x4n s ARG 3 Ca -0.04 -0.43 -0.29 0.00 -0.52 0.00 0.00 55.73 54.45 2x4n s ARG 3 Cb -0.05 -0.94 -0.06 0.00 0.52 0.00 0.00 34.95 34.41 2x4n s ARG 3 CO -0.05 0.26 0.92 0.99 0.02 0.00 0.00 175.30 177.44 2x4n s THR 4 N -0.28 4.45 0.43 0.02 2.01 -1.26 -2.66 115.64 118.36 2x4n s THR 4 Ca 0.05 1.99 -0.24 0.00 0.31 0.00 0.00 61.69 63.79 2x4n s THR 4 Cb -0.05 -4.28 -0.08 0.00 0.01 0.00 0.00 72.50 68.10 2x4n s THR 4 CO -0.00 0.37 1.17 -2.16 -0.69 0.00 0.00 174.62 173.30 2x4n s PRO 5 N -0.29 3.90 0.11 4.92 0.04 -1.26 -4.41 135.00 138.01 2x4n s PRO 5 Ca 0.44 1.80 -0.13 0.00 0.04 0.00 0.00 61.00 63.15 2x4n s PRO 5 Cb -0.23 -2.53 -0.06 0.00 0.04 0.00 0.00 34.50 31.71 2x4n s PRO 5 CO 0.29 -0.44 0.49 0.15 0.04 0.00 0.00 177.00 177.53 2x4n s LYS 6 N -2.52 3.90 -0.02 4.56 1.02 -0.16 -4.92 119.74 121.60 2x4n s LYS 6 Ca 0.60 0.37 0.05 0.00 0.02 0.00 0.00 55.97 57.02 2x4n s LYS 6 Cb -0.29 -2.98 -0.01 0.00 -0.52 0.00 0.00 37.83 34.03 2x4n s LYS 6 CO 0.36 0.52 -0.16 0.42 -0.92 0.00 0.00 175.35 175.58 2x4n s ILE 7 N -1.41 1.25 -0.04 2.17 1.01 -1.26 -2.17 121.20 120.75 2x4n s ILE 7 Ca 0.35 -0.66 -0.00 0.00 0.00 0.00 0.00 60.65 60.34 2x4n s ILE 7 Cb -0.15 -1.05 0.03 0.00 0.01 0.00 0.00 42.46 41.30 2x4n s ILE 7 CO 0.18 0.36 0.00 -1.10 0.00 0.00 0.00 174.94 174.38 2x4n s GLN 8 N -0.27 0.36 -0.20 2.79 -0.21 -0.63 -4.99 119.66 116.50 2x4n s GLN 8 Ca 0.04 0.10 -0.04 0.00 0.02 0.00 0.00 55.36 55.48 2x4n s GLN 8 Cb -0.07 -0.61 -0.02 0.00 1.00 0.00 0.00 33.01 33.32 2x4n s GLN 8 CO -0.00 -0.19 -0.04 0.08 -2.12 0.00 0.00 175.29 173.03 2x4n s VAL 9 N 1.33 3.59 0.05 1.09 1.01 -1.26 -1.32 120.40 124.88 2x4n s VAL 9 Ca -0.05 -0.44 -0.27 0.00 0.00 0.00 0.00 61.98 61.22 2x4n s VAL 9 Cb -0.13 -2.61 0.09 0.00 0.00 0.00 0.00 36.38 33.73 2x4n s VAL 9 CO -0.02 0.44 0.83 -0.72 0.00 0.00 0.00 175.10 175.63 2x4n s TYR 10 N 1.11 -0.36 0.07 5.22 -0.85 -1.02 -4.51 117.35 117.01 2x4n s TYR 10 Ca 0.02 0.19 0.01 0.00 -0.52 0.00 0.00 57.07 56.77 2x4n s TYR 10 Cb -0.15 0.56 -0.04 0.00 0.38 0.00 0.00 41.96 42.71 2x4n s TYR 10 CO 0.00 -0.65 0.14 -1.54 -1.52 0.00 0.00 175.55 171.98 2x4n s SER 11 N -2.59 5.93 0.20 -0.18 1.04 -1.26 -0.07 113.70 116.77 2x4n s SER 11 Ca 0.05 0.13 -0.12 0.00 0.48 0.00 0.00 55.95 56.49 2x4n s SER 11 Cb -0.01 -1.72 0.23 0.00 0.10 0.00 0.00 66.02 64.62 2x4n s SER 11 CO -0.08 0.18 1.71 -0.09 0.98 0.00 0.00 173.24 175.93 2x4n h ARG 12 N 3.22 0.22 -6.27 4.02 2.43 -1.74 -3.43 114.38 112.82 2x4n h ARG 12 Ca -0.46 -0.01 -0.59 0.00 -0.81 0.00 0.00 59.98 58.10 2x4n h ARG 12 Cb 1.16 -0.05 -0.13 0.00 -0.42 0.00 0.00 29.97 30.54 2x4n h ARG 12 CO 0.71 0.14 -0.71 -1.01 -1.51 0.00 0.00 179.97 177.59 2x4n s HIS 13 N -6.13 2.51 0.13 2.20 3.76 -1.26 -5.04 115.29 111.45 2x4n s HIS 13 Ca -0.13 -0.27 -0.35 0.00 -0.15 0.00 0.00 55.06 54.16 2x4n s HIS 13 Cb 0.17 -1.13 -0.16 0.00 1.11 0.00 0.00 32.58 32.57 2x4n s HIS 13 CO 0.73 0.63 1.30 -2.30 -0.85 0.00 0.00 174.74 174.25 2x4n n PRO 14 N -0.56 1.25 -2.27 8.40 -0.02 -1.26 -4.86 135.00 135.68 2x4n n PRO 14 Ca -0.07 0.45 -0.43 0.00 -2.02 0.00 0.00 63.50 61.43 2x4n n PRO 14 Cb 0.59 -2.05 -0.02 0.00 -0.02 0.00 0.00 33.50 31.99 2x4n n PRO 14 CO 0.00 0.00 0.00 0.00 1.98 0.00 0.00 175.50 177.48 2x4n s ALA 15 N 0.25 3.64 -0.07 3.55 0.00 -1.26 -5.02 121.76 122.86 2x4n s ALA 15 Ca 0.79 0.65 0.03 0.00 0.00 0.00 0.00 51.96 53.43 2x4n s ALA 15 Cb -0.89 -3.66 0.00 0.00 0.00 0.00 0.00 23.12 18.57 2x4n s ALA 15 CO 0.48 -1.24 -0.17 -1.21 0.00 0.00 0.00 175.76 173.62 2x4n s GLU 16 N 3.64 2.06 0.27 0.00 2.02 -1.26 -5.11 118.70 120.31 2x4n s GLU 16 Ca 0.62 -0.60 -0.31 0.00 0.02 0.00 0.00 54.97 54.70 2x4n s GLU 16 Cb -0.26 -1.68 -0.12 0.00 0.10 0.00 0.00 34.13 32.17 2x4n s GLU 16 CO 0.20 0.15 1.64 -0.80 0.02 0.00 0.00 175.26 176.47 2x4n s ASN 17 N 0.35 6.36 0.00 -0.19 0.01 -1.26 -2.50 114.94 117.71 2x4n s ASN 17 Ca -0.12 2.94 0.00 0.00 -0.71 0.00 0.00 52.86 54.97 2x4n s ASN 17 Cb -0.15 -2.63 0.00 0.00 0.41 0.00 0.00 41.25 38.89 2x4n s ASN 17 CO 0.04 -0.94 0.00 0.61 -1.51 0.00 0.00 177.10 175.31 2x4n n GLY 18 N 2.67 0.75 3.45 0.66 0.00 -0.81 -5.02 105.19 106.88 2x4n n GLY 18 Ca 0.10 0.00 -0.28 0.00 0.00 0.00 0.00 46.02 45.84 2x4n n GLY 18 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 2x4n s LYS 19 N -0.33 1.62 0.24 1.61 1.02 -1.04 -5.02 119.74 117.84 2x4n s LYS 19 Ca 0.00 -1.37 -0.30 0.00 0.02 0.00 0.00 55.97 54.32 2x4n s LYS 19 Cb 0.00 -1.96 -0.09 0.00 -0.52 0.00 0.00 37.83 35.26 2x4n s LYS 19 CO 0.00 0.43 0.95 -1.54 -0.92 0.00 0.00 175.35 174.27 2x4n s SER 20 N -2.43 7.62 0.21 2.83 1.04 -1.26 -3.74 113.70 117.96 2x4n s SER 20 Ca 0.19 1.97 -0.04 0.00 0.48 0.00 0.00 55.95 58.55 2x4n s SER 20 Cb -0.09 -2.61 0.02 0.00 0.10 0.00 0.00 66.02 63.43 2x4n s SER 20 CO 0.10 0.14 0.34 -3.20 0.98 0.00 0.00 173.24 171.59 2x4n n ASN 21 N 1.46 -0.96 -4.15 7.02 2.85 0.23 -4.99 115.26 116.72 2x4n n ASN 21 Ca -0.02 -2.01 -0.29 0.00 -0.11 0.00 0.00 54.58 52.15 2x4n n ASN 21 Cb 0.47 1.70 -0.17 0.00 1.24 0.00 0.00 39.78 43.03 2x4n n ASN 21 CO 0.00 0.00 0.00 -0.36 -2.11 0.00 0.00 177.26 174.79 2x4n s PHE 22 N -4.34 2.09 -0.22 1.20 0.08 -1.26 -1.47 117.98 114.06 2x4n s PHE 22 Ca 0.14 -0.79 -0.21 0.00 0.12 0.00 0.00 56.93 56.19 2x4n s PHE 22 Cb -0.01 -1.43 -0.02 0.00 -0.57 0.00 0.00 43.02 40.99 2x4n s PHE 22 CO 0.10 -0.32 0.63 -1.17 -0.10 0.00 0.00 175.22 174.35 2x4n s LEU 23 N 0.36 4.11 -0.06 -0.37 2.96 0.04 -1.80 118.68 123.93 2x4n s LEU 23 Ca -0.14 0.78 -0.01 0.00 -0.22 0.00 0.00 54.13 54.53 2x4n s LEU 23 Cb -0.16 -2.87 -0.03 0.00 0.50 0.00 0.00 46.19 43.62 2x4n s LEU 23 CO 0.06 -0.32 0.02 0.20 -1.32 0.00 0.00 176.35 174.99 2x4n s ASN 24 N 1.32 5.35 -0.28 3.68 0.01 0.90 -2.43 114.94 123.50 2x4n s ASN 24 Ca 0.27 0.13 0.00 0.00 -0.71 0.00 0.00 52.86 52.56 2x4n s ASN 24 Cb -0.16 -1.50 0.08 0.00 0.41 0.00 0.00 41.25 40.08 2x4n s ASN 24 CO 0.09 0.34 0.04 0.00 -1.51 0.00 0.00 177.10 176.07 2x4n s TYR 26 N 1.49 3.26 -0.09 0.00 5.04 -0.43 -1.58 117.35 125.03 2x4n s TYR 26 Ca 0.04 0.61 0.03 0.00 -2.44 0.00 0.00 57.07 55.31 2x4n s TYR 26 Cb -0.18 -2.73 -0.01 0.00 0.35 0.00 0.00 41.96 39.39 2x4n s TYR 26 CO -0.15 -0.29 -0.19 0.14 -1.34 0.00 0.00 175.55 173.71 2x4n s VAL 27 N 2.31 2.53 0.00 3.14 -7.23 -0.49 -1.61 120.40 119.05 2x4n s VAL 27 Ca 0.21 -0.88 0.00 0.00 -1.81 0.00 0.00 61.98 59.50 2x4n s VAL 27 Cb -0.16 -1.99 0.00 0.00 0.56 0.00 0.00 36.38 34.80 2x4n s VAL 27 CO 0.09 0.56 0.00 -1.54 -0.31 0.00 0.00 175.10 173.90 2x4n n SER 28 N 3.13 0.00 -0.62 4.85 3.41 -0.92 0.23 113.62 123.70 2x4n n SER 28 Ca -0.18 0.00 -0.04 0.00 -0.26 0.00 0.00 58.87 58.39 2x4n n SER 28 Cb 0.52 0.00 -0.02 0.00 -0.26 0.00 0.00 64.21 64.45 2x4n n SER 28 CO 0.00 0.00 0.00 0.61 -0.16 0.00 0.00 175.04 175.49 2x4n n GLY 29 N 0.00 0.43 3.97 5.00 0.00 -1.26 -0.99 105.19 112.33 2x4n n GLY 29 Ca 0.00 0.00 -0.21 0.00 0.00 0.00 0.00 46.02 45.81 2x4n n GLY 29 CO 0.00 0.00 0.00 -0.11 0.00 0.00 0.00 173.32 173.21 2x4n s PHE 30 N -1.09 3.40 -0.28 1.61 -0.71 -1.10 -4.33 117.98 115.47 2x4n s PHE 30 Ca 0.00 0.02 -0.22 0.00 -1.04 0.00 0.00 56.93 55.69 2x4n s PHE 30 Cb 0.00 -1.72 0.11 0.00 -1.21 0.00 0.00 43.02 40.20 2x4n s PHE 30 CO 0.00 0.28 0.94 -1.58 -1.34 0.00 0.00 175.22 173.52 2x4n s HIS 31 N -2.09 -0.60 0.43 3.49 2.46 -1.09 -0.76 115.29 117.13 2x4n s HIS 31 Ca 0.37 1.37 -0.07 0.00 0.47 0.00 0.00 55.06 57.20 2x4n s HIS 31 Cb -0.09 0.37 0.11 0.00 -0.13 0.00 0.00 32.58 32.83 2x4n s HIS 31 CO 0.31 -0.29 0.39 -0.35 -2.47 0.00 0.00 174.74 172.33 2x4n n PRO 32 N 2.79 -1.67 0.22 2.88 -0.04 -1.26 -0.92 135.00 136.99 2x4n n PRO 32 Ca -0.15 -0.62 0.11 0.00 -0.04 0.00 0.00 63.50 62.81 2x4n n PRO 32 Cb 0.56 -0.57 0.27 0.00 -0.04 0.00 0.00 33.50 33.72 2x4n n PRO 32 CO 0.00 0.00 0.00 0.66 -0.04 0.00 0.00 175.50 176.12 2x4n h SER 33 N -1.55 0.00 -1.55 3.54 4.64 -2.00 -3.44 113.55 113.19 2x4n h SER 33 Ca -0.15 0.00 -0.62 0.00 -0.47 0.00 0.00 61.79 60.55 2x4n h SER 33 Cb 0.44 0.00 -0.01 0.00 -0.31 0.00 0.00 62.40 62.52 2x4n h SER 33 CO 0.10 0.10 1.47 -0.67 -0.87 0.00 0.00 176.83 176.95 2x4n n ASP 34 N -3.14 2.70 -3.86 4.97 2.03 -1.26 -4.92 116.55 113.07 2x4n n ASP 34 Ca 0.03 0.27 -0.11 0.00 0.52 0.00 0.00 54.79 55.50 2x4n n ASP 34 Cb 0.51 -1.42 -0.11 0.00 -0.72 0.00 0.00 41.12 39.38 2x4n n ASP 34 CO 0.00 0.00 0.00 -0.51 -1.92 0.00 0.00 177.20 174.77 2x4n s ILE 35 N 7.99 0.06 -0.21 5.18 2.07 -1.26 -4.63 121.20 130.41 2x4n s ILE 35 Ca 1.05 -0.51 0.01 0.00 -1.41 0.00 0.00 60.65 59.80 2x4n s ILE 35 Cb -0.57 -0.36 0.03 0.00 0.13 0.00 0.00 42.46 41.69 2x4n s ILE 35 CO 0.41 -0.28 -0.16 -1.61 -1.91 0.00 0.00 174.94 171.39 2x4n s GLU 36 N -0.97 2.75 -0.04 3.50 2.02 -0.57 -5.01 118.70 120.38 2x4n s GLU 36 Ca -0.11 -1.00 0.04 0.00 0.02 0.00 0.00 54.97 53.92 2x4n s GLU 36 Cb -0.06 -2.69 0.00 0.00 0.10 0.00 0.00 34.13 31.48 2x4n s GLU 36 CO 0.01 -0.33 -0.15 0.08 0.02 0.00 0.00 175.26 174.89 2x4n s VAL 37 N 1.23 1.26 0.02 2.63 1.01 -1.26 -0.44 120.40 124.86 2x4n s VAL 37 Ca 0.00 -0.61 0.02 0.00 0.00 0.00 0.00 61.98 61.39 2x4n s VAL 37 Cb -0.15 -1.10 -0.02 0.00 0.00 0.00 0.00 36.38 35.11 2x4n s VAL 37 CO -0.10 0.37 -0.06 -1.81 0.00 0.00 0.00 175.10 173.50 2x4n s ASP 38 N 0.18 0.67 0.02 3.32 1.01 0.17 -5.00 116.67 117.04 2x4n s ASP 38 Ca -0.06 -0.39 -0.01 0.00 0.71 0.00 0.00 52.55 52.81 2x4n s ASP 38 Cb -0.12 0.01 -0.04 0.00 1.01 0.00 0.00 42.92 43.79 2x4n s ASP 38 CO 0.02 -0.13 0.16 -0.76 0.21 0.00 0.00 175.17 174.67 2x4n s LEU 39 N -1.08 4.20 -0.03 1.23 1.43 -1.26 -0.38 118.68 122.79 2x4n s LEU 39 Ca -0.07 0.24 0.03 0.00 -1.03 0.00 0.00 54.13 53.30 2x4n s LEU 39 Cb -0.07 -2.63 0.00 0.00 0.03 0.00 0.00 46.19 43.52 2x4n s LEU 39 CO 0.00 0.23 -0.10 -0.76 0.23 0.00 0.00 176.35 175.95 2x4n s LEU 40 N -2.12 1.75 -0.31 1.79 1.43 -0.18 -0.89 118.68 120.15 2x4n s LEU 40 Ca 0.29 -0.21 -0.03 0.00 -1.03 0.00 0.00 54.13 53.15 2x4n s LEU 40 Cb -0.13 -0.62 0.05 0.00 0.03 0.00 0.00 46.19 45.52 2x4n s LEU 40 CO 0.21 0.06 0.02 -0.75 0.23 0.00 0.00 176.35 176.13 2x4n s LYS 41 N 0.28 2.48 -0.98 1.70 2.20 0.62 -1.65 119.74 124.39 2x4n s LYS 41 Ca -0.05 -1.24 -0.08 0.00 -0.36 0.00 0.00 55.97 54.23 2x4n s LYS 41 Cb -0.10 -3.25 -0.03 0.00 -1.51 0.00 0.00 37.83 32.94 2x4n s LYS 41 CO 0.01 -0.63 0.81 0.09 -0.36 0.00 0.00 175.35 175.27 2x4n n ASN 42 N 4.67 -6.46 0.00 1.43 5.03 0.13 -2.72 115.26 117.35 2x4n n ASN 42 Ca -0.13 -0.66 0.00 0.00 0.87 0.00 0.00 54.58 54.66 2x4n n ASN 42 Cb 0.44 -4.50 0.00 0.00 -1.02 0.00 0.00 39.78 34.70 2x4n n ASN 42 CO 0.00 0.00 0.00 0.61 -1.83 0.00 0.00 177.26 176.04 2x4n n GLY 43 N -1.52 0.20 3.37 7.41 0.00 -1.26 -4.94 105.19 108.45 2x4n n GLY 43 Ca -0.08 0.00 -0.30 0.00 0.00 0.00 0.00 46.02 45.65 2x4n n GLY 43 CO 0.00 0.00 0.00 1.85 0.00 0.00 0.00 173.32 175.17 2x4n s GLU 44 N -1.03 1.71 0.20 1.61 2.12 -1.10 -5.05 118.70 117.17 2x4n s GLU 44 Ca 0.00 -1.17 -0.30 0.00 0.36 0.00 0.00 54.97 53.86 2x4n s GLU 44 Cb 0.00 -1.98 -0.09 0.00 0.26 0.00 0.00 34.13 32.33 2x4n s GLU 44 CO 0.00 0.50 1.29 0.50 -0.54 0.00 0.00 175.26 177.00 2x4n s ARG 45 N -1.49 4.41 -0.06 4.30 3.52 -1.26 -0.27 118.95 128.09 2x4n s ARG 45 Ca 0.13 2.03 -0.15 0.00 -0.13 0.00 0.00 55.73 57.61 2x4n s ARG 45 Cb -0.10 -3.20 -0.05 0.00 -1.56 0.00 0.00 34.95 30.04 2x4n s ARG 45 CO 0.03 -0.22 0.38 0.42 -0.81 0.00 0.00 175.30 175.11 2x4n s ILE 46 N 0.02 5.14 -0.09 4.11 1.01 -0.07 -4.85 121.20 126.47 2x4n s ILE 46 Ca 0.55 0.76 -0.21 0.00 0.00 0.00 0.00 60.65 61.75 2x4n s ILE 46 Cb -0.36 -3.69 -0.28 0.00 0.01 0.00 0.00 42.46 38.14 2x4n s ILE 46 CO 0.39 0.50 0.72 -0.33 0.00 0.00 0.00 174.94 176.21 2x4n h GLU 47 N 5.46 0.21 -3.70 2.79 5.08 -1.95 -3.39 114.58 119.07 2x4n h GLU 47 Ca -0.48 -0.35 -0.76 0.00 -1.00 0.00 0.00 59.36 56.76 2x4n h GLU 47 Cb 1.20 0.13 -0.19 0.00 0.50 0.00 0.00 28.75 30.40 2x4n h GLU 47 CO 0.66 1.17 1.57 0.36 -1.00 0.00 0.00 179.01 181.78 2x4n n LYS 48 N -4.17 3.70 -4.68 2.33 2.85 -1.26 -4.95 118.16 111.97 2x4n n LYS 48 Ca -0.18 -3.83 -0.33 0.00 -1.05 0.00 0.00 58.31 52.92 2x4n n LYS 48 Cb 0.78 -2.86 -0.13 0.00 -0.65 0.00 0.00 35.03 32.17 2x4n n LYS 48 CO 0.00 0.00 0.00 0.08 -0.05 0.00 0.00 177.40 177.43 2x4n s VAL 49 N 0.04 3.42 0.21 0.58 1.01 -1.26 -4.64 120.40 119.75 2x4n s VAL 49 Ca 0.38 -0.56 0.11 0.00 0.00 0.00 0.00 61.98 61.92 2x4n s VAL 49 Cb 0.05 -2.42 -0.04 0.00 0.00 0.00 0.00 36.38 33.96 2x4n s VAL 49 CO 0.02 0.55 -0.22 -1.61 0.00 0.00 0.00 175.10 173.83 2x4n s GLU 50 N -0.19 1.58 0.11 2.72 2.02 -0.22 -4.94 118.70 119.79 2x4n s GLU 50 Ca 0.01 -1.55 0.04 0.00 0.02 0.00 0.00 54.97 53.50 2x4n s GLU 50 Cb -0.13 -1.86 -0.04 0.00 0.10 0.00 0.00 34.13 32.20 2x4n s GLU 50 CO 0.03 0.39 -0.11 -3.38 0.02 0.00 0.00 175.26 172.21 2x4n s HIS 51 N -1.80 1.18 1.03 1.61 -3.43 -1.26 -0.51 115.29 112.11 2x4n s HIS 51 Ca 0.22 -0.66 -0.17 0.00 -0.80 0.00 0.00 55.06 53.65 2x4n s HIS 51 Cb -0.08 -0.63 0.24 0.00 -1.43 0.00 0.00 32.58 30.69 2x4n s HIS 51 CO 0.11 0.05 1.21 -1.13 -2.00 0.00 0.00 174.74 172.98 2x4n n SER 52 N 0.39 -0.65 -4.76 7.38 3.41 0.37 -4.98 113.62 114.78 2x4n n SER 52 Ca -0.15 -1.35 -0.40 0.00 -0.26 0.00 0.00 58.87 56.71 2x4n n SER 52 Cb 0.58 -0.98 -0.05 0.00 -0.26 0.00 0.00 64.21 63.50 2x4n n SER 52 CO 0.00 0.00 0.00 -1.81 -0.16 0.00 0.00 175.04 173.07 2x4n s ASP 53 N -5.24 7.21 -0.03 4.04 1.01 -1.26 -4.76 116.67 117.65 2x4n s ASP 53 Ca 0.71 1.45 -0.33 0.00 0.71 0.00 0.00 52.55 55.09 2x4n s ASP 53 Cb -0.04 -2.45 -0.11 0.00 1.01 0.00 0.00 42.92 41.33 2x4n s ASP 53 CO 0.52 0.09 1.88 -0.11 0.21 0.00 0.00 175.17 177.76 2x4n n LEU 54 N 2.42 3.65 -4.39 1.23 7.94 -1.26 -4.93 117.00 121.65 2x4n n LEU 54 Ca -0.04 0.96 -0.23 0.00 -1.11 0.00 0.00 56.01 55.59 2x4n n LEU 54 Cb 0.50 -1.43 -0.08 0.00 0.53 0.00 0.00 43.42 42.95 2x4n n LEU 54 CO 0.46 0.01 -0.13 -0.55 -1.11 0.00 0.00 177.39 176.07 2x4n s SER 55 N 3.87 2.29 0.24 1.96 0.15 -1.23 -5.04 113.70 115.94 2x4n s SER 55 Ca 0.90 -1.77 -0.14 0.00 0.70 0.00 0.00 55.95 55.64 2x4n s SER 55 Cb -0.61 0.60 0.00 0.00 -1.71 0.00 0.00 66.02 64.29 2x4n s SER 55 CO 0.47 -1.05 0.49 0.72 1.20 0.00 0.00 173.24 175.08 2x4n s PHE 56 N -3.29 0.27 0.47 3.44 -0.12 -1.26 -2.01 117.98 115.47 2x4n s PHE 56 Ca 0.32 -0.64 0.07 0.00 -0.05 0.00 0.00 56.93 56.64 2x4n s PHE 56 Cb 0.02 0.24 0.07 0.00 -0.63 0.00 0.00 43.02 42.72 2x4n s PHE 56 CO 0.23 -1.00 0.58 0.43 -0.05 0.00 0.00 175.22 175.42 2x4n n SER 57 N -0.38 1.87 -0.25 1.98 7.64 -0.22 -4.94 113.62 119.32 2x4n n SER 57 Ca -0.03 -2.31 0.05 0.00 1.01 0.00 0.00 58.87 57.59 2x4n n SER 57 Cb 0.62 -0.28 0.18 0.00 -1.01 0.00 0.00 64.21 63.72 2x4n n SER 57 CO 0.00 0.00 0.00 0.50 -3.01 0.00 0.00 175.04 172.53 2x4n h LYS 58 N 0.00 0.36 -0.28 1.43 3.64 -2.03 0.71 116.57 120.40 2x4n h LYS 58 Ca -0.23 -0.02 0.00 0.00 -1.27 0.00 0.00 60.65 59.12 2x4n h LYS 58 Cb 1.02 -0.08 0.00 0.00 -0.41 0.00 0.00 32.23 32.76 2x4n h LYS 58 CO 0.34 0.24 0.00 -0.40 -2.27 0.00 0.00 179.45 177.36 2x4n n ASP 59 N -5.06 0.32 0.00 4.20 5.75 -1.26 -4.87 116.55 115.63 2x4n n ASP 59 Ca 0.14 -2.00 0.00 0.00 -0.01 0.00 0.00 54.79 52.92 2x4n n ASP 59 Cb 0.43 -0.14 0.00 0.00 -1.03 0.00 0.00 41.12 40.37 2x4n n ASP 59 CO 0.00 0.00 0.00 0.79 -0.11 0.00 0.00 177.20 177.88 2x4n n TRP 60 N -0.34 0.00 -2.52 2.11 7.02 0.24 -5.00 117.44 118.94 2x4n n TRP 60 Ca 0.00 0.00 -0.34 0.00 -1.02 0.00 0.00 57.50 56.15 2x4n n TRP 60 Cb 0.08 -0.90 -0.03 0.00 -2.42 0.00 0.00 31.31 28.03 2x4n n TRP 60 CO 0.00 0.00 0.00 -1.54 -2.02 0.00 0.00 177.69 174.13 2x4n s SER 61 N -2.29 6.35 0.37 -0.99 1.04 -1.26 -4.68 113.70 112.23 2x4n s SER 61 Ca 0.00 1.89 -0.03 0.00 0.48 0.00 0.00 55.95 58.29 2x4n s SER 61 Cb 0.00 -2.55 -0.04 0.00 0.10 0.00 0.00 66.02 63.52 2x4n s SER 61 CO 0.00 -0.78 0.62 -0.36 0.98 0.00 0.00 173.24 173.71 2x4n s PHE 62 N -2.05 3.51 0.03 5.02 0.08 0.06 -1.06 117.98 123.56 2x4n s PHE 62 Ca 0.66 0.60 -0.06 0.00 0.12 0.00 0.00 56.93 58.25 2x4n s PHE 62 Cb -0.16 -2.10 -0.01 0.00 -0.57 0.00 0.00 43.02 40.19 2x4n s PHE 62 CO 0.21 0.02 0.12 1.52 -0.10 0.00 0.00 175.22 176.99 2x4n s TYR 63 N -2.36 0.15 -0.13 0.36 -0.85 -0.85 -2.71 117.35 110.96 2x4n s TYR 63 Ca 0.44 -0.39 -0.14 0.00 -0.52 0.00 0.00 57.07 56.45 2x4n s TYR 63 Cb -0.10 -0.11 0.04 0.00 0.38 0.00 0.00 41.96 42.17 2x4n s TYR 63 CO 0.36 -0.36 0.39 -0.51 -1.52 0.00 0.00 175.55 173.91 2x4n s LEU 64 N -1.96 0.52 -0.24 -3.49 1.43 0.14 -3.56 118.68 111.51 2x4n s LEU 64 Ca -0.07 0.72 -0.07 0.00 -1.03 0.00 0.00 54.13 53.67 2x4n s LEU 64 Cb -0.03 1.36 -0.03 0.00 0.03 0.00 0.00 46.19 47.53 2x4n s LEU 64 CO -0.03 -0.18 0.06 -0.22 0.23 0.00 0.00 176.35 176.21 2x4n s LEU 65 N 0.02 3.40 -0.12 1.79 2.96 -1.26 -1.40 118.68 124.08 2x4n s LEU 65 Ca -0.02 -0.21 -0.04 0.00 -0.22 0.00 0.00 54.13 53.64 2x4n s LEU 65 Cb -0.03 -1.91 -0.03 0.00 0.50 0.00 0.00 46.19 44.72 2x4n s LEU 65 CO 0.01 -0.03 0.02 -0.31 -1.32 0.00 0.00 176.35 174.72 2x4n s TYR 66 N 1.56 3.19 0.17 5.38 2.02 -0.62 -0.48 117.35 128.58 2x4n s TYR 66 Ca 0.06 0.12 -0.18 0.00 -0.37 0.00 0.00 57.07 56.70 2x4n s TYR 66 Cb -0.15 -1.88 0.04 0.00 -0.40 0.00 0.00 41.96 39.57 2x4n s TYR 66 CO 0.03 0.35 0.51 1.52 -1.57 0.00 0.00 175.55 176.39 2x4n s TYR 67 N -0.46 -0.24 -0.21 2.71 -0.85 0.33 0.31 117.35 118.93 2x4n s TYR 67 Ca 0.09 -0.06 -0.27 0.00 -0.52 0.00 0.00 57.07 56.30 2x4n s TYR 67 Cb -0.12 0.40 0.12 0.00 0.38 0.00 0.00 41.96 42.73 2x4n s TYR 67 CO 0.02 -0.84 0.97 -0.08 -1.52 0.00 0.00 175.55 174.10 2x4n s THR 68 N -3.82 0.00 0.42 -3.49 -1.32 -1.02 -1.05 115.64 105.36 2x4n s THR 68 Ca 0.05 0.00 -0.25 0.00 -1.21 0.00 0.00 61.69 60.29 2x4n s THR 68 Cb -0.00 -1.00 -0.08 0.00 -1.51 0.00 0.00 72.50 69.91 2x4n s THR 68 CO -0.08 0.00 1.20 -1.61 -2.21 0.00 0.00 174.62 171.92 2x4n s GLU 69 N -0.39 3.91 -0.04 7.08 2.02 -1.26 -0.78 118.70 129.25 2x4n s GLU 69 Ca -0.00 1.89 -0.29 0.00 0.02 0.00 0.00 54.97 56.59 2x4n s GLU 69 Cb -0.03 -2.59 0.10 0.00 0.10 0.00 0.00 34.13 31.71 2x4n s GLU 69 CO -0.01 -0.45 0.88 -0.59 0.02 0.00 0.00 175.26 175.10 2x4n s PHE 70 N -1.42 -0.39 -0.26 1.61 -0.00 -0.54 -4.84 117.98 112.13 2x4n s PHE 70 Ca 0.60 0.40 0.01 0.00 -0.00 0.00 0.00 56.93 57.93 2x4n s PHE 70 Cb -0.32 0.51 0.05 0.00 -0.00 0.00 0.00 43.02 43.26 2x4n s PHE 70 CO 0.39 -0.52 -0.08 0.99 -0.00 0.00 0.00 175.22 176.00 2x4n s THR 71 N -2.51 2.52 0.66 -4.49 2.01 -1.26 -0.60 115.64 111.96 2x4n s THR 71 Ca 0.02 -1.37 -0.17 0.00 0.31 0.00 0.00 61.69 60.48 2x4n s THR 71 Cb -0.01 -2.39 -0.00 0.00 0.01 0.00 0.00 72.50 70.11 2x4n s THR 71 CO -0.05 0.06 1.23 -2.84 -0.69 0.00 0.00 174.62 172.33 2x4n s PRO 72 N 1.21 2.58 0.00 4.92 0.02 -1.25 -4.82 135.00 137.65 2x4n s PRO 72 Ca -0.05 1.85 0.00 0.00 0.02 0.00 0.00 61.00 62.82 2x4n s PRO 72 Cb -0.18 -1.88 0.00 0.00 0.02 0.00 0.00 34.50 32.46 2x4n s PRO 72 CO -0.05 -1.52 0.00 0.25 -0.33 0.00 0.00 177.00 175.35 2x4n n THR 73 N -2.08 0.00 0.09 0.99 -2.24 -1.26 -1.93 114.28 107.85 2x4n n THR 73 Ca 0.14 0.00 0.08 0.00 -2.27 0.00 0.00 64.05 62.00 2x4n n THR 73 Cb 0.49 0.00 -0.01 0.00 -2.10 0.00 0.00 70.33 68.71 2x4n n THR 73 CO 0.00 0.00 0.00 -0.08 -0.57 0.00 0.00 175.07 174.42 2x4n h GLU 74 N 0.00 0.00 0.00 -0.78 4.81 -1.99 -3.40 114.58 113.22 2x4n h GLU 74 Ca 0.00 0.00 -0.29 0.00 -0.13 0.00 0.00 59.36 58.94 2x4n h GLU 74 Cb 0.00 0.00 -0.05 0.00 0.63 0.00 0.00 28.75 29.33 2x4n h GLU 74 CO 0.00 0.09 -2.11 1.63 -0.73 0.00 0.00 179.01 177.89 2x4n n LYS 75 N -2.78 0.85 -2.00 1.92 5.02 -1.26 -5.00 118.16 114.91 2x4n n LYS 75 Ca -0.02 0.07 -0.41 0.00 -2.02 0.00 0.00 58.31 55.92 2x4n n LYS 75 Cb 0.63 -1.40 -0.02 0.00 -0.02 0.00 0.00 35.03 34.22 2x4n n LYS 75 CO 0.00 0.00 0.00 -0.51 -0.52 0.00 0.00 177.40 176.37 2x4n s ASP 76 N -5.56 6.65 -0.09 4.39 1.01 -1.26 -5.01 116.67 116.79 2x4n s ASP 76 Ca -0.20 2.65 -0.02 0.00 0.71 0.00 0.00 52.55 55.69 2x4n s ASP 76 Cb 0.06 -2.62 -0.03 0.00 1.01 0.00 0.00 42.92 41.34 2x4n s ASP 76 CO 0.53 -0.72 -0.01 -1.61 0.21 0.00 0.00 175.17 173.57 2x4n s GLU 77 N -0.11 3.01 0.09 8.23 2.02 -1.26 -4.80 118.70 125.89 2x4n s GLU 77 Ca 0.61 -0.43 0.07 0.00 0.02 0.00 0.00 54.97 55.24 2x4n s GLU 77 Cb -0.42 -2.78 -0.03 0.00 0.10 0.00 0.00 34.13 31.00 2x4n s GLU 77 CO 0.41 0.66 -0.18 0.71 0.02 0.00 0.00 175.26 176.89 2x4n s TYR 78 N -0.77 1.52 0.30 1.61 2.02 -1.26 0.20 117.35 120.97 2x4n s TYR 78 Ca 0.12 -0.45 -0.12 0.00 -0.37 0.00 0.00 57.07 56.26 2x4n s TYR 78 Cb -0.11 -0.84 0.01 0.00 -0.40 0.00 0.00 41.96 40.62 2x4n s TYR 78 CO 0.02 0.14 0.57 0.00 -1.57 0.00 0.00 175.55 174.71 2x4n s ALA 79 N -1.29 -0.20 -0.08 3.71 0.00 -0.66 0.27 121.76 123.52 2x4n s ALA 79 Ca 0.03 -0.95 0.01 0.00 0.00 0.00 0.00 51.96 51.05 2x4n s ALA 79 Cb -0.10 0.99 0.02 0.00 0.00 0.00 0.00 23.12 24.03 2x4n s ALA 79 CO 0.03 -0.89 -0.08 0.00 0.00 0.00 0.00 175.76 174.82 2x4n s ARG 81 N 1.12 3.94 -0.04 0.00 3.52 0.49 -1.04 118.95 126.94 2x4n s ARG 81 Ca -0.07 -0.36 0.04 0.00 -0.13 0.00 0.00 55.73 55.21 2x4n s ARG 81 Cb -0.14 -3.23 -0.00 0.00 -1.56 0.00 0.00 34.95 30.02 2x4n s ARG 81 CO -0.01 0.23 -0.15 0.08 -0.81 0.00 0.00 175.30 174.64 2x4n s VAL 82 N 0.50 1.23 0.09 7.11 1.01 0.27 -0.66 120.40 129.96 2x4n s VAL 82 Ca 0.03 -0.61 0.07 0.00 0.00 0.00 0.00 61.98 61.47 2x4n s VAL 82 Cb -0.13 -1.07 -0.03 0.00 0.00 0.00 0.00 36.38 35.15 2x4n s VAL 82 CO 0.01 0.36 -0.18 0.21 0.00 0.00 0.00 175.10 175.50 2x4n s ASN 83 N 0.09 2.22 -0.24 3.32 2.47 0.41 -0.08 114.94 123.13 2x4n s ASN 83 Ca -0.04 -0.64 -0.29 0.00 0.42 0.00 0.00 52.86 52.31 2x4n s ASN 83 Cb -0.11 -0.11 0.16 0.00 -1.45 0.00 0.00 41.25 39.74 2x4n s ASN 83 CO 0.02 0.02 1.22 -2.28 -3.72 0.00 0.00 177.10 172.36 2x4n s HIS 84 N -1.16 -0.19 0.54 0.43 5.65 -1.26 -1.52 115.29 117.79 2x4n s HIS 84 Ca 0.04 0.35 0.31 0.00 0.25 0.00 0.00 55.06 56.00 2x4n s HIS 84 Cb -0.10 0.47 1.47 0.00 -1.18 0.00 0.00 32.58 33.25 2x4n s HIS 84 CO 0.03 -0.15 1.89 -0.24 -0.65 0.00 0.00 174.74 175.62 2x4n h VAL 85 N 2.45 0.56 0.00 0.89 3.04 -1.94 0.13 116.25 121.38 2x4n h VAL 85 Ca -0.15 -0.00 0.00 0.00 -1.01 0.00 0.00 66.70 65.54 2x4n h VAL 85 Cb 1.18 0.55 0.00 0.00 -2.01 0.00 0.00 31.29 31.01 2x4n h VAL 85 CO 0.24 0.00 0.00 0.35 -1.01 0.00 0.00 177.57 177.15 2x4n n THR 86 N -4.28 0.30 -4.03 3.17 -2.24 -1.26 -4.73 114.28 101.21 2x4n n THR 86 Ca 0.18 0.03 -0.35 0.00 -2.27 0.00 0.00 64.05 61.64 2x4n n THR 86 Cb 0.94 -0.64 -0.09 0.00 -2.10 0.00 0.00 70.33 68.45 2x4n n THR 86 CO 0.00 0.00 0.00 -0.76 -0.57 0.00 0.00 175.07 173.74 2x4n s LEU 87 N -3.23 3.95 0.21 3.22 1.43 0.46 -4.96 118.68 119.76 2x4n s LEU 87 Ca 0.12 0.21 0.10 0.00 -1.03 0.00 0.00 54.13 53.53 2x4n s LEU 87 Cb 0.16 -1.97 0.05 0.00 0.03 0.00 0.00 46.19 44.46 2x4n s LEU 87 CO 0.48 0.28 1.43 0.77 0.23 0.00 0.00 176.35 179.54 2x4n h SER 88 N 5.89 0.00 -4.32 2.29 4.64 -1.85 -3.44 113.55 116.77 2x4n h SER 88 Ca -0.45 0.00 -0.16 0.00 -0.47 0.00 0.00 61.79 60.70 2x4n h SER 88 Cb 1.19 0.00 -0.24 0.00 -0.31 0.00 0.00 62.40 63.04 2x4n h SER 88 CO 0.64 0.76 -0.49 0.00 -0.87 0.00 0.00 176.83 176.88 2x4n s GLN 89 N -3.03 0.34 -0.08 4.77 -2.07 -1.26 -5.12 119.66 113.20 2x4n s GLN 89 Ca 0.01 -0.02 -0.40 0.00 -1.82 0.00 0.00 55.36 53.13 2x4n s GLN 89 Cb 0.10 0.15 -0.18 0.00 -1.09 0.00 0.00 33.01 31.99 2x4n s GLN 89 CO 0.78 -0.07 1.37 -2.30 -1.32 0.00 0.00 175.29 173.75 2x4n n PRO 90 N 2.30 0.65 -3.36 9.60 -0.02 -1.26 -4.91 135.00 138.00 2x4n n PRO 90 Ca -0.17 0.24 -0.38 0.00 -2.02 0.00 0.00 63.50 61.16 2x4n n PRO 90 Cb 0.57 -1.83 -0.06 0.00 -0.02 0.00 0.00 33.50 32.17 2x4n n PRO 90 CO 0.00 0.00 0.00 0.21 1.98 0.00 0.00 175.50 177.69 2x4n s LYS 91 N 1.24 4.12 -0.06 -0.52 2.20 0.88 -4.85 119.74 122.76 2x4n s LYS 91 Ca 0.92 0.56 0.04 0.00 -0.36 0.00 0.00 55.97 57.13 2x4n s LYS 91 Cb -1.14 -3.27 -0.02 0.00 -1.51 0.00 0.00 37.83 31.88 2x4n s LYS 91 CO 0.58 0.55 -0.18 0.42 -0.36 0.00 0.00 175.35 176.37 2x4n s ILE 92 N -0.72 2.75 -0.18 5.43 1.01 -1.26 -0.56 121.20 127.67 2x4n s ILE 92 Ca 0.27 -0.82 -0.01 0.00 0.00 0.00 0.00 60.65 60.08 2x4n s ILE 92 Cb -0.18 -2.07 0.05 0.00 0.01 0.00 0.00 42.46 40.28 2x4n s ILE 92 CO 0.15 0.58 -0.03 -0.69 0.00 0.00 0.00 174.94 174.95 2x4n s VAL 93 N -0.45 1.01 0.46 2.92 1.01 -0.20 -4.95 120.40 120.20 2x4n s VAL 93 Ca 0.05 -0.69 -0.24 0.00 0.00 0.00 0.00 61.98 61.10 2x4n s VAL 93 Cb -0.12 -1.28 -0.07 0.00 0.00 0.00 0.00 36.38 34.91 2x4n s VAL 93 CO 0.02 0.00 1.29 -0.54 0.00 0.00 0.00 175.10 175.87 2x4n s LYS 94 N 1.66 3.65 0.05 2.72 1.02 -1.26 -1.02 119.74 126.56 2x4n s LYS 94 Ca -0.01 2.09 -0.31 0.00 0.02 0.00 0.00 55.97 57.77 2x4n s LYS 94 Cb -0.16 -2.51 -0.06 0.00 -0.52 0.00 0.00 37.83 34.58 2x4n s LYS 94 CO -0.07 -0.73 1.28 -0.46 -0.92 0.00 0.00 175.35 174.44 2x4n s TRP 95 N -1.35 3.28 -0.27 3.18 -0.00 0.14 -4.85 118.94 119.07 2x4n s TRP 95 Ca 0.63 1.13 0.03 0.00 -0.00 0.00 0.00 56.10 57.90 2x4n s TRP 95 Cb -0.36 -3.52 0.07 0.00 -0.00 0.00 0.00 33.47 29.65 2x4n s TRP 95 CO 0.45 -1.73 -0.08 0.34 -0.00 0.00 0.00 176.95 175.93 2x4n s ASP 96 N 1.23 4.45 0.21 5.86 -1.08 -1.26 -4.80 116.67 121.27 2x4n s ASP 96 Ca 0.61 -1.49 -0.01 0.00 -0.52 0.00 0.00 52.55 51.14 2x4n s ASP 96 Cb -0.31 -1.53 0.17 0.00 -1.46 0.00 0.00 42.92 39.79 2x4n s ASP 96 CO 0.28 -0.22 1.54 0.08 0.52 0.00 0.00 175.17 177.37 2x4n h ARG 97 N 7.76 0.49 -3.36 4.34 0.11 -1.95 -3.42 114.38 118.36 2x4n h ARG 97 Ca -0.17 -0.30 -0.51 0.00 0.10 0.00 0.00 59.98 59.10 2x4n h ARG 97 Cb 1.04 0.03 -0.40 0.00 1.11 0.00 0.00 29.97 31.75 2x4n h ARG 97 CO 0.46 0.89 -0.76 0.16 0.10 0.00 0.00 179.97 180.83 2x4n s ASP 98 N -6.90 3.00 0.00 0.08 -4.77 -1.26 -4.94 116.67 101.89 2x4n s ASP 98 Ca -0.07 -0.93 0.00 0.00 -3.30 0.00 0.00 52.55 48.25 2x4n s ASP 98 Cb 0.12 -0.53 0.00 0.00 -1.09 0.00 0.00 42.92 41.42 2x4n s ASP 98 CO 0.83 -0.34 0.00 0.23 0.70 0.00 0.00 175.17 176.58