#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 1.93 -3.68 2.02 5.41 -1.26 -5.01 119.36 118.77 2x4n n ILE 1 Ca 0.00 -0.48 -0.15 0.00 1.00 0.00 0.00 62.75 63.12 2x4n n ILE 1 Cb 0.00 -0.83 -0.14 0.00 -0.71 0.00 0.00 39.64 37.96 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 -1.40 0.09 0.00 0.38 -0.21 -1.26 -4.43 119.66 112.84 2x4n s GLN 2 Ca 0.60 0.60 0.07 0.00 0.02 0.00 0.00 55.36 56.66 2x4n s GLN 2 Cb -0.75 -0.17 -0.03 0.00 1.00 0.00 0.00 33.01 33.07 2x4n s GLN 2 CO 0.59 -0.27 -0.21 1.03 -2.12 0.00 0.00 175.29 174.31 2x4n s ARG 3 N 2.14 2.13 -0.06 2.91 0.52 -0.21 -4.90 118.95 121.48 2x4n s ARG 3 Ca 0.00 -0.92 -0.25 0.00 -0.52 0.00 0.00 55.73 54.04 2x4n s ARG 3 Cb -0.12 -2.15 -0.03 0.00 0.52 0.00 0.00 34.95 33.17 2x4n s ARG 3 CO -0.07 0.56 0.77 0.99 0.02 0.00 0.00 175.30 177.57 2x4n s THR 4 N -0.77 4.99 0.08 0.02 2.01 -1.26 -2.63 115.64 118.08 2x4n s THR 4 Ca 0.12 1.59 -0.30 0.00 0.31 0.00 0.00 61.69 63.40 2x4n s THR 4 Cb -0.10 -4.11 -0.10 0.00 0.01 0.00 0.00 72.50 68.20 2x4n s THR 4 CO 0.02 0.21 1.93 -0.81 -0.69 0.00 0.00 174.62 175.27 2x4n n PRO 5 N 3.95 2.87 -2.32 4.92 -0.04 -1.26 -4.37 135.00 138.74 2x4n n PRO 5 Ca 0.01 1.05 -0.37 0.00 -0.04 0.00 0.00 63.50 64.15 2x4n n PRO 5 Cb 0.51 -2.98 -0.02 0.00 -0.04 0.00 0.00 33.50 30.97 2x4n n PRO 5 CO 0.00 0.00 0.00 0.15 -0.04 0.00 0.00 175.50 175.61 2x4n s LYS 6 N 3.76 3.83 -0.04 0.54 1.02 0.30 -4.88 119.74 124.26 2x4n s LYS 6 Ca 0.86 1.70 -0.00 0.00 0.02 0.00 0.00 55.97 58.55 2x4n s LYS 6 Cb -0.45 -2.41 0.03 0.00 -0.52 0.00 0.00 37.83 34.48 2x4n s LYS 6 CO 0.40 -0.47 0.00 0.42 -0.92 0.00 0.00 175.35 174.78 2x4n s ILE 7 N -1.59 0.22 -0.05 2.17 1.01 -1.26 -1.91 121.20 119.80 2x4n s ILE 7 Ca 0.63 0.12 0.04 0.00 0.00 0.00 0.00 60.65 61.44 2x4n s ILE 7 Cb -0.27 -0.35 -0.00 0.00 0.01 0.00 0.00 42.46 41.85 2x4n s ILE 7 CO 0.33 0.18 -0.18 -1.10 0.00 0.00 0.00 174.94 174.17 2x4n s GLN 8 N 1.37 1.88 -0.09 2.79 -0.21 -0.08 -4.99 119.66 120.33 2x4n s GLN 8 Ca -0.05 -0.64 0.03 0.00 0.02 0.00 0.00 55.36 54.73 2x4n s GLN 8 Cb -0.13 -1.62 0.01 0.00 1.00 0.00 0.00 33.01 32.27 2x4n s GLN 8 CO -0.02 0.25 -0.18 0.08 -2.12 0.00 0.00 175.29 173.29 2x4n s VAL 9 N 0.04 1.63 -0.07 1.09 1.01 -1.26 -1.26 120.40 121.57 2x4n s VAL 9 Ca -0.04 -0.76 -0.31 0.00 0.00 0.00 0.00 61.98 60.86 2x4n s VAL 9 Cb -0.12 -1.44 0.12 0.00 0.00 0.00 0.00 36.38 34.94 2x4n s VAL 9 CO 0.03 0.46 1.08 -0.72 0.00 0.00 0.00 175.10 175.95 2x4n s TYR 10 N 0.53 -0.20 0.02 5.22 -0.85 -0.97 -4.53 117.35 116.57 2x4n s TYR 10 Ca -0.16 0.09 -0.03 0.00 -0.52 0.00 0.00 57.07 56.44 2x4n s TYR 10 Cb -0.17 0.54 -0.04 0.00 0.38 0.00 0.00 41.96 42.67 2x4n s TYR 10 CO 0.06 -0.39 0.22 -1.54 -1.52 0.00 0.00 175.55 172.38 2x4n s SER 11 N -2.45 6.41 0.12 -0.18 1.04 -1.26 -0.10 113.70 117.28 2x4n s SER 11 Ca 0.09 0.40 -0.33 0.00 0.48 0.00 0.00 55.95 56.58 2x4n s SER 11 Cb -0.00 -2.02 -0.12 0.00 0.10 0.00 0.00 66.02 63.97 2x4n s SER 11 CO -0.06 0.23 1.56 -0.09 0.98 0.00 0.00 173.24 175.86 2x4n h ARG 12 N 3.65 -0.58 -6.23 4.02 2.43 -1.72 -3.43 114.38 112.52 2x4n h ARG 12 Ca -0.48 0.04 -0.47 0.00 -0.81 0.00 0.00 59.98 58.25 2x4n h ARG 12 Cb 1.18 0.13 -0.02 0.00 -0.42 0.00 0.00 29.97 30.84 2x4n h ARG 12 CO 0.70 -0.39 -0.43 -1.01 -1.51 0.00 0.00 179.97 177.33 2x4n s HIS 13 N -5.75 3.14 0.12 2.20 3.76 -1.26 -5.05 115.29 112.45 2x4n s HIS 13 Ca -0.16 -0.17 -0.33 0.00 -0.15 0.00 0.00 55.06 54.25 2x4n s HIS 13 Cb 0.07 -1.71 -0.13 0.00 1.11 0.00 0.00 32.58 31.92 2x4n s HIS 13 CO 0.62 0.26 1.68 -2.30 -0.85 0.00 0.00 174.74 174.15 2x4n n PRO 14 N -1.42 2.33 -1.85 8.40 -0.02 -1.26 -4.88 135.00 136.30 2x4n n PRO 14 Ca -0.04 0.84 -0.42 0.00 -2.02 0.00 0.00 63.50 61.86 2x4n n PRO 14 Cb 0.58 -2.65 -0.03 0.00 -0.02 0.00 0.00 33.50 31.38 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 1.73 3.74 -0.10 3.55 0.00 -1.26 -5.00 121.76 124.42 2x4n s ALA 15 Ca 0.81 1.33 -0.02 0.00 0.00 0.00 0.00 51.96 54.08 2x4n s ALA 15 Cb -0.63 -3.71 0.04 0.00 0.00 0.00 0.00 23.12 18.82 2x4n s ALA 15 CO 0.39 -1.08 0.01 -1.21 0.00 0.00 0.00 175.76 173.88 2x4n s GLU 16 N 2.34 0.57 0.17 0.00 2.02 -1.26 -5.12 118.70 117.42 2x4n s GLU 16 Ca 0.75 0.00 -0.33 0.00 0.02 0.00 0.00 54.97 55.41 2x4n s GLU 16 Cb -0.43 -1.23 -0.15 0.00 0.10 0.00 0.00 34.13 32.42 2x4n s GLU 16 CO 0.33 -0.39 1.25 0.09 0.02 0.00 0.00 175.26 176.56 2x4n n ASN 17 N 5.14 1.69 0.00 -0.19 3.02 -1.26 -1.18 115.26 122.47 2x4n n ASN 17 Ca -0.07 1.14 0.00 0.00 -0.03 0.00 0.00 54.58 55.61 2x4n n ASN 17 Cb 0.49 -1.25 0.00 0.00 -0.61 0.00 0.00 39.78 38.41 2x4n n ASN 17 CO 0.00 0.00 0.00 0.61 -2.62 0.00 0.00 177.26 175.25 2x4n n GLY 18 N 2.19 3.23 3.83 7.41 0.00 -0.59 -5.00 105.19 116.26 2x4n n GLY 18 Ca 0.15 0.00 -0.37 0.00 0.00 0.00 0.00 46.02 45.80 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 -0.47 3.74 0.24 1.61 1.02 -0.33 -4.97 119.74 120.58 2x4n s LYS 19 Ca 0.00 -0.04 -0.30 0.00 0.02 0.00 0.00 55.97 55.66 2x4n s LYS 19 Cb 0.00 -3.26 -0.09 0.00 -0.52 0.00 0.00 37.83 33.96 2x4n s LYS 19 CO 0.00 0.62 1.11 0.45 -0.92 0.00 0.00 175.35 176.60 2x4n s SER 20 N -0.62 7.26 0.11 2.83 0.15 -1.26 -3.99 113.70 118.18 2x4n s SER 20 Ca 0.15 2.22 -0.01 0.00 0.70 0.00 0.00 55.95 59.01 2x4n s SER 20 Cb -0.13 -2.62 0.00 0.00 -1.71 0.00 0.00 66.02 61.57 2x4n s SER 20 CO 0.04 -0.18 0.15 -3.20 1.20 0.00 0.00 173.24 171.26 2x4n n ASN 21 N 1.61 -0.43 -4.18 5.45 2.85 0.18 -4.99 115.26 115.76 2x4n n ASN 21 Ca 0.00 -1.56 -0.28 0.00 -0.11 0.00 0.00 54.58 52.63 2x4n n ASN 21 Cb 0.45 0.79 -0.16 0.00 1.24 0.00 0.00 39.78 42.10 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 -4.58 2.02 -0.40 1.20 0.08 -1.26 -0.58 117.98 114.47 2x4n s PHE 22 Ca 0.08 -0.63 -0.20 0.00 0.12 0.00 0.00 56.93 56.31 2x4n s PHE 22 Cb -0.00 -1.35 0.01 0.00 -0.57 0.00 0.00 43.02 41.11 2x4n s PHE 22 CO 0.06 -0.22 0.61 -1.17 -0.10 0.00 0.00 175.22 174.41 2x4n s LEU 23 N 0.04 4.40 0.00 -0.37 2.96 0.03 -1.72 118.68 124.02 2x4n s LEU 23 Ca -0.06 -0.14 -0.02 0.00 -0.22 0.00 0.00 54.13 53.69 2x4n s LEU 23 Cb -0.13 -2.71 -0.04 0.00 0.50 0.00 0.00 46.19 43.81 2x4n s LEU 23 CO 0.03 -0.66 0.19 0.20 -1.32 0.00 0.00 176.35 174.79 2x4n s ASN 24 N 1.89 6.36 -0.22 3.68 0.01 0.86 -2.45 114.94 125.07 2x4n s ASN 24 Ca 0.22 0.33 -0.02 0.00 -0.71 0.00 0.00 52.86 52.68 2x4n s ASN 24 Cb -0.15 -1.99 0.07 0.00 0.41 0.00 0.00 41.25 39.59 2x4n s ASN 24 CO 0.16 0.25 0.03 0.00 -1.51 0.00 0.00 177.10 176.04 2x4n s TYR 26 N 1.77 3.33 -0.03 0.00 5.04 -0.39 -0.59 117.35 126.48 2x4n s TYR 26 Ca 0.00 0.26 0.05 0.00 -2.44 0.00 0.00 57.07 54.94 2x4n s TYR 26 Cb -0.17 -2.27 -0.01 0.00 0.35 0.00 0.00 41.96 39.86 2x4n s TYR 26 CO -0.11 0.08 -0.17 0.14 -1.34 0.00 0.00 175.55 174.15 2x4n s VAL 27 N 1.00 1.42 0.14 3.14 -7.23 -0.29 -0.90 120.40 117.68 2x4n s VAL 27 Ca 0.08 -0.73 -0.18 0.00 -1.81 0.00 0.00 61.98 59.34 2x4n s VAL 27 Cb -0.13 -1.21 0.04 0.00 0.56 0.00 0.00 36.38 35.64 2x4n s VAL 27 CO 0.04 0.41 0.47 -0.94 -0.31 0.00 0.00 175.10 174.77 2x4n s SER 28 N -0.13 -0.34 0.00 4.85 1.04 -0.80 -0.21 113.70 118.12 2x4n s SER 28 Ca 0.00 -0.24 0.00 0.00 0.48 0.00 0.00 55.95 56.19 2x4n s SER 28 Cb -0.10 0.52 0.00 0.00 0.10 0.00 0.00 66.02 66.54 2x4n s SER 28 CO 0.01 -0.91 0.00 0.61 0.98 0.00 0.00 173.24 173.93 2x4n n GLY 29 N -0.28 0.54 3.79 7.32 0.00 -0.03 -0.54 105.19 115.98 2x4n n GLY 29 Ca -0.16 -0.32 -0.32 0.00 0.00 0.00 0.00 46.02 45.23 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 -2.00 3.26 -0.13 1.61 -0.71 -1.22 -4.08 117.98 114.70 2x4n s PHE 30 Ca 0.00 0.16 -0.12 0.00 -1.04 0.00 0.00 56.93 55.92 2x4n s PHE 30 Cb 0.00 -1.69 0.03 0.00 -1.21 0.00 0.00 43.02 40.15 2x4n s PHE 30 CO 0.00 0.54 0.36 -1.58 -1.34 0.00 0.00 175.22 173.20 2x4n s HIS 31 N -1.29 -0.39 0.00 3.49 2.46 -1.08 -1.71 115.29 116.77 2x4n s HIS 31 Ca 0.26 0.96 0.00 0.00 0.47 0.00 0.00 55.06 56.75 2x4n s HIS 31 Cb -0.12 0.13 0.00 0.00 -0.13 0.00 0.00 32.58 32.46 2x4n s HIS 31 CO 0.18 -0.19 0.00 -0.35 -2.47 0.00 0.00 174.74 171.91 2x4n n PRO 32 N 2.89 -0.20 0.01 2.88 -0.04 -1.26 -1.04 135.00 138.23 2x4n n PRO 32 Ca -0.13 0.00 -0.08 0.00 -0.04 0.00 0.00 63.50 63.25 2x4n n PRO 32 Cb 0.58 0.00 -0.13 0.00 -0.04 0.00 0.00 33.50 33.90 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 -0.61 0.01 -1.86 3.54 4.64 -2.01 -3.46 113.55 113.81 2x4n h SER 33 Ca 0.00 -0.02 -0.65 0.00 -0.47 0.00 0.00 61.79 60.65 2x4n h SER 33 Cb 0.00 -0.00 0.06 0.00 -0.31 0.00 0.00 62.40 62.14 2x4n h SER 33 CO 0.00 1.02 0.53 0.47 -0.87 0.00 0.00 176.83 177.98 2x4n n ASP 34 N -3.18 2.01 -3.61 4.97 9.92 -1.26 -4.95 116.55 120.45 2x4n n ASP 34 Ca -0.10 1.11 -0.12 0.00 -0.53 0.00 0.00 54.79 55.15 2x4n n ASP 34 Cb 1.01 -1.25 -0.07 0.00 -0.64 0.00 0.00 41.12 40.17 2x4n n ASP 34 CO 0.00 0.00 0.00 -0.51 0.13 0.00 0.00 177.20 176.82 2x4n s ILE 35 N 0.55 0.00 -0.19 0.53 2.07 -1.26 -4.77 121.20 118.13 2x4n s ILE 35 Ca 0.82 0.00 -0.04 0.00 -1.41 0.00 0.00 60.65 60.02 2x4n s ILE 35 Cb -0.88 -1.00 -0.02 0.00 0.13 0.00 0.00 42.46 40.69 2x4n s ILE 35 CO 0.45 0.00 -0.02 -1.61 -1.91 0.00 0.00 174.94 171.85 2x4n s GLU 36 N -0.10 3.58 -0.06 3.50 2.02 -0.40 -5.00 118.70 122.24 2x4n s GLU 36 Ca -0.00 -0.54 0.01 0.00 0.02 0.00 0.00 54.97 54.46 2x4n s GLU 36 Cb -0.04 -3.02 0.02 0.00 0.10 0.00 0.00 34.13 31.19 2x4n s GLU 36 CO -0.01 0.03 -0.07 0.08 0.02 0.00 0.00 175.26 175.31 2x4n s VAL 37 N 0.93 0.79 -0.02 2.63 1.01 -1.26 -1.11 120.40 123.37 2x4n s VAL 37 Ca 0.01 -0.25 0.02 0.00 0.00 0.00 0.00 61.98 61.76 2x4n s VAL 37 Cb -0.14 -0.78 0.00 0.00 0.00 0.00 0.00 36.38 35.45 2x4n s VAL 37 CO 0.02 0.29 -0.08 -1.81 0.00 0.00 0.00 175.10 173.51 2x4n s ASP 38 N 1.01 1.07 -0.09 3.32 1.01 -0.12 -5.01 116.67 117.87 2x4n s ASP 38 Ca -0.09 -0.16 -0.15 0.00 0.71 0.00 0.00 52.55 52.85 2x4n s ASP 38 Cb -0.14 -0.24 -0.05 0.00 1.01 0.00 0.00 42.92 43.50 2x4n s ASP 38 CO -0.00 0.07 0.39 -0.76 0.21 0.00 0.00 175.17 175.08 2x4n s LEU 39 N 0.09 4.34 -0.08 1.23 1.43 -1.26 -0.35 118.68 124.07 2x4n s LEU 39 Ca -0.01 0.77 0.04 0.00 -1.03 0.00 0.00 54.13 53.90 2x4n s LEU 39 Cb -0.07 -2.55 -0.01 0.00 0.03 0.00 0.00 46.19 43.59 2x4n s LEU 39 CO 0.00 0.15 -0.22 -0.76 0.23 0.00 0.00 176.35 175.75 2x4n s LEU 40 N -0.04 2.23 -0.42 1.79 1.43 0.16 -0.87 118.68 122.96 2x4n s LEU 40 Ca 0.22 -0.48 -0.11 0.00 -1.03 0.00 0.00 54.13 52.73 2x4n s LEU 40 Cb -0.15 -1.44 0.06 0.00 0.03 0.00 0.00 46.19 44.69 2x4n s LEU 40 CO 0.09 0.21 0.28 -0.75 0.23 0.00 0.00 176.35 176.41 2x4n s LYS 41 N 0.05 2.78 -1.13 1.70 2.20 -0.43 -1.15 119.74 123.75 2x4n s LYS 41 Ca -0.09 -1.29 -0.03 0.00 -0.36 0.00 0.00 55.97 54.20 2x4n s LYS 41 Cb -0.15 -3.86 0.00 0.00 -1.51 0.00 0.00 37.83 32.31 2x4n s LYS 41 CO 0.06 -0.88 0.41 0.09 -0.36 0.00 0.00 175.35 174.67 2x4n n ASN 42 N 5.02 -4.82 0.00 1.43 5.03 0.27 -2.80 115.26 119.39 2x4n n ASN 42 Ca -0.11 -0.19 0.00 0.00 0.87 0.00 0.00 54.58 55.14 2x4n n ASN 42 Cb 0.44 -3.70 0.00 0.00 -1.02 0.00 0.00 39.78 35.50 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 -1.29 1.32 3.67 7.41 0.00 -1.26 -5.02 105.19 110.02 2x4n n GLY 43 Ca -0.09 0.00 -0.35 0.00 0.00 0.00 0.00 46.02 45.58 2x4n n GLY 43 CO 0.00 0.00 0.00 -0.54 0.00 0.00 0.00 173.32 172.78 2x4n s GLU 44 N -0.37 3.91 0.19 1.61 2.02 -1.12 -5.04 118.70 119.90 2x4n s GLU 44 Ca 0.00 -0.31 -0.32 0.00 0.02 0.00 0.00 54.97 54.36 2x4n s GLU 44 Cb 0.00 -3.22 -0.12 0.00 0.10 0.00 0.00 34.13 30.89 2x4n s GLU 44 CO 0.00 0.35 1.72 -2.13 0.02 0.00 0.00 175.26 175.22 2x4n n ARG 45 N 3.31 2.69 -2.71 1.61 0.63 -1.26 -1.31 116.66 119.62 2x4n n ARG 45 Ca -0.17 0.97 -0.40 0.00 -0.92 0.00 0.00 57.85 57.33 2x4n n ARG 45 Cb 0.52 -2.81 -0.05 0.00 0.45 0.00 0.00 32.46 30.57 2x4n n ARG 45 CO 0.00 0.00 0.00 0.42 -2.51 0.00 0.00 177.63 175.54 2x4n s ILE 46 N 1.31 4.17 -0.08 5.15 1.01 -0.05 -4.87 121.20 127.84 2x4n s ILE 46 Ca 0.76 2.01 0.08 0.00 0.00 0.00 0.00 60.65 63.51 2x4n s ILE 46 Cb -0.53 -4.28 -0.24 0.00 0.01 0.00 0.00 42.46 37.42 2x4n s ILE 46 CO 0.34 0.41 0.50 -0.62 0.00 0.00 0.00 174.94 175.57 2x4n n GLU 47 N 1.99 0.67 -1.64 2.79 1.02 -1.26 -4.42 120.64 119.80 2x4n n GLU 47 Ca -0.00 0.25 -0.30 0.00 -0.02 0.00 0.00 57.16 57.09 2x4n n GLU 47 Cb 0.48 -1.74 -0.04 0.00 -0.02 0.00 0.00 31.44 30.12 2x4n n GLU 47 CO 0.00 0.00 0.00 0.36 1.18 0.00 0.00 177.13 178.67 2x4n n LYS 48 N -3.12 2.95 -3.76 3.49 2.85 -1.26 -4.94 118.16 114.37 2x4n n LYS 48 Ca -0.23 -2.67 -0.36 0.00 -1.05 0.00 0.00 58.31 53.99 2x4n n LYS 48 Cb 1.06 -2.26 -0.11 0.00 -0.65 0.00 0.00 35.03 33.07 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 -2.15 4.70 0.19 0.58 1.01 -1.26 -4.69 120.40 118.77 2x4n s VAL 49 Ca 0.57 -0.04 0.04 0.00 0.00 0.00 0.00 61.98 62.55 2x4n s VAL 49 Cb 0.34 -3.20 -0.03 0.00 0.00 0.00 0.00 36.38 33.49 2x4n s VAL 49 CO -0.20 0.34 0.27 -1.61 0.00 0.00 0.00 175.10 173.89 2x4n s GLU 50 N 1.39 3.27 0.19 2.72 2.02 -0.27 -4.90 118.70 123.11 2x4n s GLU 50 Ca 0.06 -0.75 0.04 0.00 0.02 0.00 0.00 54.97 54.33 2x4n s GLU 50 Cb -0.15 -2.83 -0.05 0.00 0.10 0.00 0.00 34.13 31.20 2x4n s GLU 50 CO 0.05 0.47 -0.04 -3.38 0.02 0.00 0.00 175.26 172.38 2x4n s HIS 51 N -1.86 1.38 0.86 1.61 -3.43 -1.26 0.04 115.29 112.64 2x4n s HIS 51 Ca 0.33 -0.87 -0.13 0.00 -0.80 0.00 0.00 55.06 53.60 2x4n s HIS 51 Cb -0.10 -0.76 0.12 0.00 -1.43 0.00 0.00 32.58 30.40 2x4n s HIS 51 CO 0.27 -0.01 1.20 -1.54 -2.00 0.00 0.00 174.74 172.66 2x4n s SER 52 N -3.23 4.03 0.30 7.38 1.04 0.08 -4.99 113.70 118.32 2x4n s SER 52 Ca 0.23 0.69 -0.29 0.00 0.48 0.00 0.00 55.95 57.06 2x4n s SER 52 Cb 0.04 -1.10 -0.10 0.00 0.10 0.00 0.00 66.02 64.97 2x4n s SER 52 CO 0.05 -2.19 1.12 -1.81 0.98 0.00 0.00 173.24 171.38 2x4n s ASP 53 N -4.57 7.13 0.22 7.02 1.01 -1.26 -4.77 116.67 121.46 2x4n s ASP 53 Ca 0.65 2.29 -0.31 0.00 0.71 0.00 0.00 52.55 55.89 2x4n s ASP 53 Cb -0.10 -2.62 -0.11 0.00 1.01 0.00 0.00 42.92 41.10 2x4n s ASP 53 CO 0.50 -0.24 1.58 -0.22 0.21 0.00 0.00 175.17 177.00 2x4n s LEU 54 N -1.65 4.37 0.32 1.23 2.96 -1.26 -4.92 118.68 119.73 2x4n s LEU 54 Ca 0.47 2.76 -0.01 0.00 -0.22 0.00 0.00 54.13 57.13 2x4n s LEU 54 Cb -0.32 -3.61 -0.01 0.00 0.50 0.00 0.00 46.19 42.75 2x4n s LEU 54 CO 0.41 -0.85 0.41 -0.55 -1.32 0.00 0.00 176.35 174.45 2x4n s SER 55 N 0.82 0.96 0.05 3.68 0.15 -1.22 -5.04 113.70 113.10 2x4n s SER 55 Ca 0.67 -1.50 -0.12 0.00 0.70 0.00 0.00 55.95 55.70 2x4n s SER 55 Cb -0.45 0.62 0.01 0.00 -1.71 0.00 0.00 66.02 64.48 2x4n s SER 55 CO 0.38 -1.21 0.25 0.72 1.20 0.00 0.00 173.24 174.59 2x4n s PHE 56 N -3.28 -0.02 0.82 3.44 -0.12 -1.26 -1.37 117.98 116.20 2x4n s PHE 56 Ca 0.33 -0.19 -0.08 0.00 -0.05 0.00 0.00 56.93 56.94 2x4n s PHE 56 Cb 0.01 0.03 0.15 0.00 -0.63 0.00 0.00 43.02 42.58 2x4n s PHE 56 CO 0.21 -0.48 1.14 -1.12 -0.05 0.00 0.00 175.22 174.91 2x4n s SER 57 N -2.17 3.87 0.52 1.98 0.01 -0.03 -4.92 113.70 112.96 2x4n s SER 57 Ca -0.04 0.02 0.21 0.00 1.31 0.00 0.00 55.95 57.45 2x4n s SER 57 Cb -0.00 -0.28 1.34 0.00 0.21 0.00 0.00 66.02 67.28 2x4n s SER 57 CO -0.05 -2.21 2.06 0.50 0.41 0.00 0.00 173.24 173.95 2x4n h LYS 58 N -1.03 0.01 -0.43 12.44 3.64 -2.03 0.38 116.57 129.55 2x4n h LYS 58 Ca -0.41 -0.00 0.00 0.00 -1.27 0.00 0.00 60.65 58.97 2x4n h LYS 58 Cb 1.26 -0.00 0.00 0.00 -0.41 0.00 0.00 32.23 33.08 2x4n h LYS 58 CO 0.42 0.01 0.00 -0.40 -2.27 0.00 0.00 179.45 177.20 2x4n n ASP 59 N -4.44 1.68 0.00 4.20 5.68 -1.26 -4.88 116.55 117.52 2x4n n ASP 59 Ca 0.05 -2.09 0.00 0.00 -0.50 0.00 0.00 54.79 52.24 2x4n n ASP 59 Cb 0.40 -0.28 0.00 0.00 -1.14 0.00 0.00 41.12 40.09 2x4n n ASP 59 CO 0.00 0.00 0.00 0.79 -1.33 0.00 0.00 177.20 176.66 2x4n n TRP 60 N 0.21 0.00 -2.31 2.11 7.02 0.12 -5.00 117.44 119.60 2x4n n TRP 60 Ca 0.08 0.00 -0.37 0.00 -1.02 0.00 0.00 57.50 56.20 2x4n n TRP 60 Cb 0.31 -0.08 -0.02 0.00 -2.42 0.00 0.00 31.31 29.11 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 -3.81 6.27 0.56 -0.99 1.04 -1.26 -4.68 113.70 110.84 2x4n s SER 61 Ca 0.00 2.25 -0.07 0.00 0.48 0.00 0.00 55.95 58.61 2x4n s SER 61 Cb 0.00 -2.60 -0.02 0.00 0.10 0.00 0.00 66.02 63.50 2x4n s SER 61 CO 0.00 -0.85 0.90 -0.36 0.98 0.00 0.00 173.24 173.92 2x4n s PHE 62 N -1.58 3.48 -0.01 5.02 0.08 -0.69 -0.85 117.98 123.43 2x4n s PHE 62 Ca 0.63 0.91 -0.11 0.00 0.12 0.00 0.00 56.93 58.48 2x4n s PHE 62 Cb -0.27 -2.58 0.01 0.00 -0.57 0.00 0.00 43.02 39.61 2x4n s PHE 62 CO 0.33 -0.59 0.23 1.52 -0.10 0.00 0.00 175.22 176.60 2x4n s TYR 63 N -2.97 -0.08 -0.04 0.36 -0.85 -0.47 -0.85 117.35 112.45 2x4n s TYR 63 Ca 0.52 0.10 -0.08 0.00 -0.52 0.00 0.00 57.07 57.08 2x4n s TYR 63 Cb -0.11 0.03 0.01 0.00 0.38 0.00 0.00 41.96 42.28 2x4n s TYR 63 CO 0.48 -0.33 0.19 -0.51 -1.52 0.00 0.00 175.55 173.86 2x4n s LEU 64 N -1.29 1.30 -0.19 -3.49 1.43 0.71 -3.42 118.68 113.74 2x4n s LEU 64 Ca -0.13 0.12 -0.02 0.00 -1.03 0.00 0.00 54.13 53.07 2x4n s LEU 64 Cb -0.06 0.77 0.00 0.00 0.03 0.00 0.00 46.19 46.93 2x4n s LEU 64 CO 0.03 -0.24 -0.11 -0.22 0.23 0.00 0.00 176.35 176.03 2x4n s LEU 65 N -0.69 2.60 -0.13 1.79 2.96 -1.26 -1.14 118.68 122.81 2x4n s LEU 65 Ca -0.08 -0.47 -0.04 0.00 -0.22 0.00 0.00 54.13 53.32 2x4n s LEU 65 Cb -0.04 -1.63 -0.04 0.00 0.50 0.00 0.00 46.19 44.98 2x4n s LEU 65 CO 0.01 0.02 0.03 -0.31 -1.32 0.00 0.00 176.35 174.78 2x4n s TYR 66 N 1.23 3.22 0.08 5.38 2.02 0.25 -0.74 117.35 128.78 2x4n s TYR 66 Ca 0.02 0.13 -0.08 0.00 -0.37 0.00 0.00 57.07 56.77 2x4n s TYR 66 Cb -0.14 -1.92 -0.00 0.00 -0.40 0.00 0.00 41.96 39.49 2x4n s TYR 66 CO -0.05 0.33 0.17 1.52 -1.57 0.00 0.00 175.55 175.95 2x4n s TYR 67 N -0.34 0.17 -0.11 2.71 -0.85 0.11 -0.17 117.35 118.87 2x4n s TYR 67 Ca 0.08 -0.59 -0.19 0.00 -0.52 0.00 0.00 57.07 55.85 2x4n s TYR 67 Cb -0.12 -0.09 0.04 0.00 0.38 0.00 0.00 41.96 42.18 2x4n s TYR 67 CO 0.02 -0.51 0.47 -0.08 -1.52 0.00 0.00 175.55 173.92 2x4n s THR 68 N -3.68 0.02 0.33 -3.49 -1.32 -1.03 -1.11 115.64 105.36 2x4n s THR 68 Ca 0.04 -0.15 -0.28 0.00 -1.21 0.00 0.00 61.69 60.09 2x4n s THR 68 Cb 0.04 -0.72 -0.10 0.00 -1.51 0.00 0.00 72.50 70.22 2x4n s THR 68 CO -0.10 -0.08 1.24 -0.70 -2.21 0.00 0.00 174.62 172.77 2x4n s GLU 69 N -0.50 4.37 0.12 7.08 2.12 -1.26 -0.79 118.70 129.84 2x4n s GLU 69 Ca -0.06 2.06 -0.24 0.00 0.36 0.00 0.00 54.97 57.09 2x4n s GLU 69 Cb -0.03 -3.03 0.08 0.00 0.26 0.00 0.00 34.13 31.40 2x4n s GLU 69 CO 0.03 -0.12 0.69 -0.59 -0.54 0.00 0.00 175.26 174.74 2x4n s PHE 70 N -1.19 -0.46 -0.24 5.30 -0.00 0.26 -4.85 117.98 116.80 2x4n s PHE 70 Ca 0.49 0.25 0.02 0.00 -0.00 0.00 0.00 56.93 57.69 2x4n s PHE 70 Cb -0.37 0.57 0.05 0.00 -0.00 0.00 0.00 43.02 43.27 2x4n s PHE 70 CO 0.48 -0.79 -0.14 0.99 -0.00 0.00 0.00 175.22 175.76 2x4n s THR 71 N -3.58 2.14 0.42 -4.49 2.01 -1.26 0.52 115.64 111.39 2x4n s THR 71 Ca 0.03 -1.44 -0.26 0.00 0.31 0.00 0.00 61.69 60.32 2x4n s THR 71 Cb -0.01 -2.16 -0.09 0.00 0.01 0.00 0.00 72.50 70.24 2x4n s THR 71 CO -0.10 0.13 1.40 -2.84 -0.69 0.00 0.00 174.62 172.51 2x4n s PRO 72 N 1.15 3.89 0.45 4.92 0.02 -1.26 -4.84 135.00 139.35 2x4n s PRO 72 Ca -0.05 2.37 0.03 0.00 0.02 0.00 0.00 61.00 63.36 2x4n s PRO 72 Cb -0.18 -2.77 -0.02 0.00 0.02 0.00 0.00 34.50 31.55 2x4n s PRO 72 CO -0.07 -0.63 0.07 0.95 -0.33 0.00 0.00 177.00 176.98 2x4n s THR 73 N -1.20 0.89 0.26 0.99 -4.23 -1.26 -1.54 115.64 109.55 2x4n s THR 73 Ca 0.57 -2.00 0.10 0.00 -1.18 0.00 0.00 61.69 59.19 2x4n s THR 73 Cb -0.42 -2.29 -0.03 0.00 1.34 0.00 0.00 72.50 71.10 2x4n s THR 73 CO 0.55 0.00 1.60 -0.08 -0.54 0.00 0.00 174.62 176.15 2x4n h GLU 74 N 1.59 0.00 -0.01 3.99 4.81 -1.98 -3.28 114.58 119.71 2x4n h GLU 74 Ca -0.39 0.00 0.00 0.00 -0.13 0.00 0.00 59.36 58.84 2x4n h GLU 74 Cb 1.29 0.00 0.00 0.00 0.63 0.00 0.00 28.75 30.67 2x4n h GLU 74 CO 0.65 0.63 -0.40 1.63 -0.73 0.00 0.00 179.01 180.80 2x4n n LYS 75 N -3.78 2.21 -2.49 1.92 5.02 -1.26 -4.99 118.16 114.79 2x4n n LYS 75 Ca -0.01 -0.45 -0.42 0.00 -2.02 0.00 0.00 58.31 55.40 2x4n n LYS 75 Cb 0.63 -1.16 -0.03 0.00 -0.02 0.00 0.00 35.03 34.46 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 -1.86 7.11 -0.20 4.39 1.01 -1.24 -5.03 116.67 120.86 2x4n s ASP 76 Ca 0.09 1.85 -0.10 0.00 0.71 0.00 0.00 52.55 55.10 2x4n s ASP 76 Cb 0.10 -2.57 -0.05 0.00 1.01 0.00 0.00 42.92 41.42 2x4n s ASP 76 CO 0.40 -0.50 0.12 -1.61 0.21 0.00 0.00 175.17 173.80 2x4n s GLU 77 N 1.65 4.16 0.14 8.23 2.02 -1.26 -4.80 118.70 128.85 2x4n s GLU 77 Ca 0.56 -0.23 0.09 0.00 0.02 0.00 0.00 54.97 55.41 2x4n s GLU 77 Cb -0.25 -3.40 -0.04 0.00 0.10 0.00 0.00 34.13 30.54 2x4n s GLU 77 CO 0.25 0.30 -0.22 0.71 0.02 0.00 0.00 175.26 176.32 2x4n s TYR 78 N 0.34 2.00 0.29 1.61 2.02 -1.26 0.97 117.35 123.32 2x4n s TYR 78 Ca 0.08 -0.41 -0.19 0.00 -0.37 0.00 0.00 57.07 56.17 2x4n s TYR 78 Cb -0.11 -1.04 0.02 0.00 -0.40 0.00 0.00 41.96 40.43 2x4n s TYR 78 CO -0.02 0.33 0.70 0.00 -1.57 0.00 0.00 175.55 174.99 2x4n s ALA 79 N -1.50 -1.04 -0.11 3.71 0.00 -0.30 -1.18 121.76 121.34 2x4n s ALA 79 Ca 0.13 -0.43 -0.00 0.00 0.00 0.00 0.00 51.96 51.66 2x4n s ALA 79 Cb -0.08 0.86 0.02 0.00 0.00 0.00 0.00 23.12 23.92 2x4n s ALA 79 CO 0.06 -1.01 -0.09 0.00 0.00 0.00 0.00 175.76 174.73 2x4n s ARG 81 N 1.58 3.95 -0.00 0.00 3.52 0.53 -0.44 118.95 128.10 2x4n s ARG 81 Ca 0.03 -0.34 0.05 0.00 -0.13 0.00 0.00 55.73 55.34 2x4n s ARG 81 Cb -0.13 -3.35 -0.01 0.00 -1.56 0.00 0.00 34.95 29.90 2x4n s ARG 81 CO -0.07 0.12 -0.16 0.08 -0.81 0.00 0.00 175.30 174.46 2x4n s VAL 82 N 0.83 1.24 -0.01 7.11 1.01 -0.04 -0.94 120.40 129.61 2x4n s VAL 82 Ca 0.05 -0.75 0.00 0.00 0.00 0.00 0.00 61.98 61.28 2x4n s VAL 82 Cb -0.13 -1.05 0.01 0.00 0.00 0.00 0.00 36.38 35.21 2x4n s VAL 82 CO 0.02 0.29 0.01 0.21 0.00 0.00 0.00 175.10 175.63 2x4n s ASN 83 N -0.54 0.04 0.13 3.32 2.47 -0.26 -0.59 114.94 119.50 2x4n s ASN 83 Ca 0.05 0.02 -0.21 0.00 0.42 0.00 0.00 52.86 53.14 2x4n s ASN 83 Cb -0.06 -0.03 0.06 0.00 -1.45 0.00 0.00 41.25 39.76 2x4n s ASN 83 CO -0.00 -0.06 0.53 -2.28 -3.72 0.00 0.00 177.10 171.57 2x4n s HIS 84 N 0.49 -0.43 0.53 0.43 5.65 -1.26 -1.27 115.29 119.43 2x4n s HIS 84 Ca -0.04 0.25 0.20 0.00 0.25 0.00 0.00 55.06 55.72 2x4n s HIS 84 Cb -0.06 0.44 1.38 0.00 -1.18 0.00 0.00 32.58 33.16 2x4n s HIS 84 CO -0.01 -0.77 2.13 -0.24 -0.65 0.00 0.00 174.74 175.19 2x4n h VAL 85 N 2.25 0.86 0.00 0.89 3.04 -1.95 -1.22 116.25 120.13 2x4n h VAL 85 Ca -0.33 0.00 0.00 0.00 -1.01 0.00 0.00 66.70 65.36 2x4n h VAL 85 Cb 1.27 0.94 0.00 0.00 -2.01 0.00 0.00 31.29 31.49 2x4n h VAL 85 CO 0.41 0.00 0.00 0.35 -1.01 0.00 0.00 177.57 177.32 2x4n n THR 86 N -4.38 0.00 -4.05 3.17 -2.24 -1.26 -4.64 114.28 100.87 2x4n n THR 86 Ca -0.00 0.00 -0.33 0.00 -2.27 0.00 0.00 64.05 61.45 2x4n n THR 86 Cb 0.21 -0.50 -0.15 0.00 -2.10 0.00 0.00 70.33 67.79 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 -1.76 3.46 0.55 3.22 1.43 -0.46 -4.95 118.68 120.17 2x4n s LEU 87 Ca 0.27 -1.34 0.26 0.00 -1.03 0.00 0.00 54.13 52.30 2x4n s LEU 87 Cb 0.13 -1.57 1.47 0.00 0.03 0.00 0.00 46.19 46.24 2x4n s LEU 87 CO 0.21 -0.19 2.01 0.77 0.23 0.00 0.00 176.35 179.38 2x4n h SER 88 N 7.81 0.00 -5.09 2.29 4.64 -1.84 -3.41 113.55 117.94 2x4n h SER 88 Ca -0.21 0.00 -0.08 0.00 -0.47 0.00 0.00 61.79 61.03 2x4n h SER 88 Cb 1.05 0.00 -0.15 0.00 -0.31 0.00 0.00 62.40 62.99 2x4n h SER 88 CO 0.48 0.00 -0.24 0.00 -0.87 0.00 0.00 176.83 176.20 2x4n s GLN 89 N -4.86 0.88 0.38 4.77 -2.07 -1.26 -5.15 119.66 112.35 2x4n s GLN 89 Ca -0.05 -0.70 -0.25 0.00 -1.82 0.00 0.00 55.36 52.55 2x4n s GLN 89 Cb 0.18 0.38 -0.12 0.00 -1.09 0.00 0.00 33.01 32.35 2x4n s GLN 89 CO 0.65 -0.30 0.81 -2.30 -1.32 0.00 0.00 175.29 172.83 2x4n n PRO 90 N 0.18 0.98 -4.00 9.60 -0.02 -1.26 -4.97 135.00 135.50 2x4n n PRO 90 Ca -0.17 0.35 -0.35 0.00 -2.02 0.00 0.00 63.50 61.31 2x4n n PRO 90 Cb 0.61 -1.74 -0.11 0.00 -0.02 0.00 0.00 33.50 32.25 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 -1.69 3.78 -0.18 -0.52 2.20 0.24 -4.90 119.74 118.66 2x4n s LYS 91 Ca 0.62 -0.43 -0.12 0.00 -0.36 0.00 0.00 55.97 55.67 2x4n s LYS 91 Cb -0.63 -3.19 -0.05 0.00 -1.51 0.00 0.00 37.83 32.45 2x4n s LYS 91 CO 0.58 0.09 0.23 0.42 -0.36 0.00 0.00 175.35 176.31 2x4n s ILE 92 N 0.85 5.34 -0.21 5.43 -1.09 -1.26 -0.86 121.20 129.40 2x4n s ILE 92 Ca 0.03 0.41 0.01 0.00 -2.23 0.00 0.00 60.65 58.87 2x4n s ILE 92 Cb -0.14 -3.57 0.04 0.00 -1.58 0.00 0.00 42.46 37.21 2x4n s ILE 92 CO 0.02 0.39 -0.12 -0.69 -1.23 0.00 0.00 174.94 173.32 2x4n s VAL 93 N 0.55 1.83 0.48 2.92 1.01 0.42 -4.95 120.40 122.66 2x4n s VAL 93 Ca 0.13 -1.16 -0.23 0.00 0.00 0.00 0.00 61.98 60.72 2x4n s VAL 93 Cb -0.12 -1.88 -0.07 0.00 0.00 0.00 0.00 36.38 34.31 2x4n s VAL 93 CO 0.02 0.17 1.25 -0.54 0.00 0.00 0.00 175.10 176.00 2x4n s LYS 94 N 1.31 3.60 -0.01 2.72 1.02 -1.26 -1.08 119.74 126.04 2x4n s LYS 94 Ca -0.02 1.99 -0.30 0.00 0.02 0.00 0.00 55.97 57.66 2x4n s LYS 94 Cb -0.17 -2.43 -0.04 0.00 -0.52 0.00 0.00 37.83 34.68 2x4n s LYS 94 CO -0.08 -0.74 1.17 -0.46 -0.92 0.00 0.00 175.35 174.32 2x4n s TRP 95 N -1.41 3.35 -0.21 3.18 -0.00 -0.32 -4.87 118.94 118.65 2x4n s TRP 95 Ca 0.65 1.32 -0.01 0.00 -0.00 0.00 0.00 56.10 58.05 2x4n s TRP 95 Cb -0.34 -3.38 0.01 0.00 -0.00 0.00 0.00 33.47 29.76 2x4n s TRP 95 CO 0.41 -1.11 -0.11 0.34 -0.00 0.00 0.00 176.95 176.48 2x4n s ASP 96 N 1.26 3.87 0.00 5.86 -1.08 -1.26 -4.82 116.67 120.50 2x4n s ASP 96 Ca 0.56 -0.64 0.28 0.00 -0.52 0.00 0.00 52.55 52.23 2x4n s ASP 96 Cb -0.26 -1.62 1.05 0.00 -1.46 0.00 0.00 42.92 40.64 2x4n s ASP 96 CO 0.25 -0.05 1.74 -2.11 0.52 0.00 0.00 175.17 175.53 2x4n n ARG 97 N 4.69 1.29 -3.26 4.34 1.85 -1.26 -4.79 116.66 119.51 2x4n n ARG 97 Ca -0.19 -0.69 0.03 0.00 -1.00 0.00 0.00 57.85 56.01 2x4n n ARG 97 Cb 0.49 -1.49 -0.03 0.00 -1.05 0.00 0.00 32.46 30.39 2x4n n ARG 97 CO 0.00 0.00 0.00 0.16 -0.01 0.00 0.00 177.63 177.78 2x4n s ASP 98 N -2.19 -0.61 0.00 2.89 -4.77 -1.26 -4.78 116.67 105.95 2x4n s ASP 98 Ca 0.34 0.57 0.00 0.00 -3.30 0.00 0.00 52.55 50.16 2x4n s ASP 98 Cb 0.20 1.59 0.00 0.00 -1.09 0.00 0.00 42.92 43.63 2x4n s ASP 98 CO 0.40 -0.12 0.00 0.23 0.70 0.00 0.00 175.17 176.39