#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2x4p s ILE 1 N 0.00 2.86 -0.34 2.02 1.01 -1.26 -5.01 121.20 120.47 2x4p s ILE 1 Ca 0.00 0.82 0.05 0.00 0.00 0.00 0.00 60.65 61.52 2x4p s ILE 1 Cb 0.00 -3.51 0.17 0.00 0.01 0.00 0.00 42.46 39.14 2x4p s ILE 1 CO 0.00 0.16 0.51 -1.10 0.00 0.00 0.00 174.94 174.52 2x4p s GLN 2 N -1.92 0.62 0.08 2.79 -0.21 -1.26 -4.36 119.66 115.41 2x4p s GLN 2 Ca 0.51 -0.09 -0.01 0.00 0.02 0.00 0.00 55.36 55.79 2x4p s GLN 2 Cb -0.37 -0.13 -0.04 0.00 1.00 0.00 0.00 33.01 33.46 2x4p s GLN 2 CO 0.48 -1.12 0.26 1.03 -2.12 0.00 0.00 175.29 173.83 2x4p s ARG 3 N 2.18 3.49 -0.07 2.91 0.52 -0.32 -4.92 118.95 122.74 2x4p s ARG 3 Ca 0.13 -0.33 -0.14 0.00 -0.52 0.00 0.00 55.73 54.86 2x4p s ARG 3 Cb -0.10 -2.98 -0.05 0.00 0.52 0.00 0.00 34.95 32.34 2x4p s ARG 3 CO -0.17 0.57 0.37 0.99 0.02 0.00 0.00 175.30 177.08 2x4p s THR 4 N -1.55 5.16 0.30 0.02 2.01 -1.25 -2.66 115.64 117.67 2x4p s THR 4 Ca 0.37 0.74 -0.29 0.00 0.31 0.00 0.00 61.69 62.82 2x4p s THR 4 Cb -0.13 -3.69 -0.10 0.00 0.01 0.00 0.00 72.50 68.60 2x4p s THR 4 CO 0.27 0.49 1.31 -2.84 -0.69 0.00 0.00 174.62 173.16 2x4p s PRO 5 N -0.40 4.37 0.16 4.92 0.02 -1.26 -4.36 135.00 138.45 2x4p s PRO 5 Ca 0.22 2.18 -0.22 0.00 0.02 0.00 0.00 61.00 63.20 2x4p s PRO 5 Cb -0.15 -3.10 -0.08 0.00 0.02 0.00 0.00 34.50 31.20 2x4p s PRO 5 CO 0.10 -0.20 0.71 0.15 -0.33 0.00 0.00 177.00 177.43 2x4p s LYS 6 N -1.42 4.38 -0.09 5.54 1.02 0.21 -4.88 119.74 124.50 2x4p s LYS 6 Ca 0.51 0.96 0.02 0.00 0.02 0.00 0.00 55.97 57.48 2x4p s LYS 6 Cb -0.39 -3.14 0.01 0.00 -0.52 0.00 0.00 37.83 33.80 2x4p s LYS 6 CO 0.49 0.53 -0.14 0.42 -0.92 0.00 0.00 175.35 175.74 2x4p s ILE 7 N -1.26 1.34 -0.11 2.17 1.01 -1.26 -1.25 121.20 121.84 2x4p s ILE 7 Ca 0.36 -0.57 0.01 0.00 0.00 0.00 0.00 60.65 60.45 2x4p s ILE 7 Cb -0.20 -1.23 0.02 0.00 0.01 0.00 0.00 42.46 41.06 2x4p s ILE 7 CO 0.23 0.41 -0.13 -1.10 0.00 0.00 0.00 174.94 174.34 2x4p s GLN 8 N 0.85 2.05 -0.21 2.79 -0.21 0.43 -5.00 119.66 120.35 2x4p s GLN 8 Ca -0.10 -0.49 -0.04 0.00 0.02 0.00 0.00 55.36 54.75 2x4p s GLN 8 Cb -0.15 -1.82 -0.02 0.00 1.00 0.00 0.00 33.01 32.02 2x4p s GLN 8 CO 0.01 -0.13 -0.02 0.08 -2.12 0.00 0.00 175.29 173.11 2x4p s VAL 9 N 1.18 3.62 0.08 1.09 1.01 -1.26 -1.02 120.40 125.10 2x4p s VAL 9 Ca -0.03 -0.42 -0.26 0.00 0.00 0.00 0.00 61.98 61.28 2x4p s VAL 9 Cb -0.14 -2.65 0.08 0.00 0.00 0.00 0.00 36.38 33.68 2x4p s VAL 9 CO -0.04 0.42 0.71 -0.72 0.00 0.00 0.00 175.10 175.47 2x4p s TYR 10 N 1.32 -0.48 0.27 5.22 -0.85 -0.80 -4.62 117.35 117.40 2x4p s TYR 10 Ca 0.04 0.36 0.01 0.00 -0.52 0.00 0.00 57.07 56.96 2x4p s TYR 10 Cb -0.14 0.54 -0.04 0.00 0.38 0.00 0.00 41.96 42.70 2x4p s TYR 10 CO -0.01 -0.72 0.45 -1.54 -1.52 0.00 0.00 175.55 172.21 2x4p s SER 11 N -2.50 6.34 0.08 -0.18 1.04 -1.26 0.78 113.70 117.99 2x4p s SER 11 Ca 0.01 0.35 -0.33 0.00 0.48 0.00 0.00 55.95 56.47 2x4p s SER 11 Cb -0.01 -1.99 -0.18 0.00 0.10 0.00 0.00 66.02 63.94 2x4p s SER 11 CO -0.10 -0.15 1.62 -0.09 0.98 0.00 0.00 173.24 175.50 2x4p h ARG 12 N 1.32 -0.87 -6.09 4.02 2.43 -1.65 -3.45 114.38 110.09 2x4p h ARG 12 Ca -0.50 0.06 -0.52 0.00 -0.81 0.00 0.00 59.98 58.22 2x4p h ARG 12 Cb 1.21 0.20 -0.05 0.00 -0.42 0.00 0.00 29.97 30.91 2x4p h ARG 12 CO 0.64 -0.58 -0.42 -1.01 -1.51 0.00 0.00 179.97 177.08 2x4p s HIS 13 N -6.04 2.69 0.21 2.20 3.76 -1.26 -5.06 115.29 111.79 2x4p s HIS 13 Ca -0.18 -0.51 -0.32 0.00 -0.15 0.00 0.00 55.06 53.91 2x4p s HIS 13 Cb 0.04 -2.07 -0.15 0.00 1.11 0.00 0.00 32.58 31.51 2x4p s HIS 13 CO 0.62 0.00 1.26 -2.30 -0.85 0.00 0.00 174.74 173.47 2x4p n PRO 14 N -1.43 1.55 -2.70 8.40 -0.02 -1.26 -4.89 135.00 134.66 2x4p n PRO 14 Ca 0.02 0.55 -0.43 0.00 -2.02 0.00 0.00 63.50 61.62 2x4p n PRO 14 Cb 0.62 -2.11 -0.03 0.00 -0.02 0.00 0.00 33.50 31.97 2x4p n PRO 14 CO 0.00 0.00 0.00 0.00 1.98 0.00 0.00 175.50 177.48 2x4p s ALA 15 N -0.19 3.34 -0.05 3.55 0.00 -1.26 -5.02 121.76 122.12 2x4p s ALA 15 Ca 0.70 -0.38 0.04 0.00 0.00 0.00 0.00 51.96 52.32 2x4p s ALA 15 Cb -0.75 -3.70 -0.02 0.00 0.00 0.00 0.00 23.12 18.64 2x4p s ALA 15 CO 0.52 -1.82 -0.16 -1.21 0.00 0.00 0.00 175.76 173.08 2x4p s GLU 16 N 3.86 2.52 0.12 0.00 2.02 -1.26 -5.08 118.70 120.88 2x4p s GLU 16 Ca 0.43 -0.73 -0.31 0.00 0.02 0.00 0.00 54.97 54.38 2x4p s GLU 16 Cb -0.10 -2.35 -0.08 0.00 0.10 0.00 0.00 34.13 31.70 2x4p s GLU 16 CO 0.23 0.58 1.43 -0.80 0.02 0.00 0.00 175.26 176.71 2x4p s ASN 17 N -0.62 6.78 0.00 -0.19 0.01 -1.26 -2.71 114.94 116.95 2x4p s ASN 17 Ca 0.09 2.37 0.00 0.00 -0.71 0.00 0.00 52.86 54.61 2x4p s ASN 17 Cb -0.11 -2.59 0.00 0.00 0.41 0.00 0.00 41.25 38.96 2x4p s ASN 17 CO 0.01 -0.69 0.00 0.61 -1.51 0.00 0.00 177.10 175.52 2x4p n GLY 18 N 3.56 0.80 3.50 0.66 0.00 -0.38 -5.00 105.19 108.33 2x4p n GLY 18 Ca 0.12 0.00 -0.33 0.00 0.00 0.00 0.00 46.02 45.81 2x4p n GLY 18 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 2x4p s LYS 19 N -0.35 3.03 0.55 1.61 1.02 -1.10 -5.00 119.74 119.49 2x4p s LYS 19 Ca 0.00 -0.60 -0.21 0.00 0.02 0.00 0.00 55.97 55.17 2x4p s LYS 19 Cb 0.00 -2.62 -0.05 0.00 -0.52 0.00 0.00 37.83 34.64 2x4p s LYS 19 CO 0.00 0.47 1.32 0.45 -0.92 0.00 0.00 175.35 176.67 2x4p n SER 20 N 2.79 2.48 -2.74 2.83 2.88 -1.26 -4.14 113.62 116.45 2x4p n SER 20 Ca -0.18 0.96 -0.03 0.00 -1.33 0.00 0.00 58.87 58.29 2x4p n SER 20 Cb 0.53 -1.56 0.02 0.00 -0.75 0.00 0.00 64.21 62.45 2x4p n SER 20 CO 0.00 0.00 0.00 -3.20 -1.23 0.00 0.00 175.04 170.61 2x4p n ASN 21 N -0.99 -1.43 -4.18 -3.46 2.85 -0.48 -4.98 115.26 102.59 2x4p n ASN 21 Ca 0.11 -1.79 -0.25 0.00 -0.11 0.00 0.00 54.58 52.54 2x4p n ASN 21 Cb 0.45 2.33 -0.15 0.00 1.24 0.00 0.00 39.78 43.65 2x4p n ASN 21 CO 0.00 0.00 0.00 -0.36 -2.11 0.00 0.00 177.26 174.79 2x4p s PHE 22 N -3.06 1.60 -0.22 1.20 0.08 -1.26 -1.10 117.98 115.22 2x4p s PHE 22 Ca 0.17 -0.31 -0.13 0.00 0.12 0.00 0.00 56.93 56.78 2x4p s PHE 22 Cb -0.02 -1.02 -0.04 0.00 -0.57 0.00 0.00 43.02 41.36 2x4p s PHE 22 CO 0.05 -0.01 0.28 -1.17 -0.10 0.00 0.00 175.22 174.27 2x4p s LEU 23 N -0.52 4.13 0.01 -0.37 2.96 0.17 -1.49 118.68 123.57 2x4p s LEU 23 Ca 0.07 0.31 0.04 0.00 -0.22 0.00 0.00 54.13 54.32 2x4p s LEU 23 Cb -0.07 -2.31 -0.03 0.00 0.50 0.00 0.00 46.19 44.27 2x4p s LEU 23 CO -0.00 -0.01 -0.09 0.20 -1.32 0.00 0.00 176.35 175.12 2x4p s ASN 24 N 1.09 4.47 -0.32 3.68 0.01 0.23 -1.29 114.94 122.81 2x4p s ASN 24 Ca 0.13 -0.20 -0.00 0.00 -0.71 0.00 0.00 52.86 52.08 2x4p s ASN 24 Cb -0.14 -0.99 0.10 0.00 0.41 0.00 0.00 41.25 40.63 2x4p s ASN 24 CO 0.06 0.28 0.11 0.00 -1.51 0.00 0.00 177.10 176.04 2x4p s TYR 26 N 1.49 3.21 -0.10 0.00 5.04 -0.19 -2.10 117.35 124.70 2x4p s TYR 26 Ca 0.11 0.54 0.02 0.00 -2.44 0.00 0.00 57.07 55.29 2x4p s TYR 26 Cb -0.18 -2.98 -0.02 0.00 0.35 0.00 0.00 41.96 39.14 2x4p s TYR 26 CO -0.22 -0.48 -0.15 0.14 -1.34 0.00 0.00 175.55 173.49 2x4p s VAL 27 N 2.58 2.88 0.21 3.14 -7.23 -0.82 -0.43 120.40 120.74 2x4p s VAL 27 Ca 0.24 -0.74 -0.10 0.00 -1.81 0.00 0.00 61.98 59.58 2x4p s VAL 27 Cb -0.15 -2.17 -0.01 0.00 0.56 0.00 0.00 36.38 34.61 2x4p s VAL 27 CO 0.12 0.55 0.36 -0.94 -0.31 0.00 0.00 175.10 174.87 2x4p s SER 28 N 0.09 -0.02 -0.34 4.85 1.04 -0.38 -0.85 113.70 118.08 2x4p s SER 28 Ca -0.07 -0.99 0.00 0.00 0.48 0.00 0.00 55.95 55.38 2x4p s SER 28 Cb -0.15 0.51 0.00 0.00 0.10 0.00 0.00 66.02 66.48 2x4p s SER 28 CO 0.05 -1.01 0.00 0.61 0.98 0.00 0.00 173.24 173.87 2x4p n GLY 29 N -0.31 0.63 3.87 7.32 0.00 -0.62 0.66 105.19 116.74 2x4p n GLY 29 Ca -0.03 -0.71 -0.29 0.00 0.00 0.00 0.00 46.02 44.99 2x4p n GLY 29 CO 0.00 0.00 0.00 -0.11 0.00 0.00 0.00 173.32 173.21 2x4p s PHE 30 N -2.08 3.37 -0.27 1.61 -0.71 -1.17 -3.88 117.98 114.84 2x4p s PHE 30 Ca 0.00 0.12 -0.22 0.00 -1.04 0.00 0.00 56.93 55.80 2x4p s PHE 30 Cb 0.00 -1.66 0.07 0.00 -1.21 0.00 0.00 43.02 40.22 2x4p s PHE 30 CO 0.00 0.54 0.69 -1.58 -1.34 0.00 0.00 175.22 173.53 2x4p s HIS 31 N -1.59 -0.86 0.00 3.49 2.46 -1.09 -1.17 115.29 116.53 2x4p s HIS 31 Ca 0.33 1.95 0.00 0.00 0.47 0.00 0.00 55.06 57.81 2x4p s HIS 31 Cb -0.12 0.38 0.00 0.00 -0.13 0.00 0.00 32.58 32.71 2x4p s HIS 31 CO 0.26 -0.42 0.00 -2.30 -2.47 0.00 0.00 174.74 169.81 2x4p n PRO 32 N 3.22 0.07 0.00 2.88 -0.02 -1.26 -1.17 135.00 138.71 2x4p n PRO 32 Ca -0.16 0.00 0.12 0.00 -2.02 0.00 0.00 63.50 61.44 2x4p n PRO 32 Cb 0.56 0.00 0.18 0.00 -0.02 0.00 0.00 33.50 34.22 2x4p n PRO 32 CO 0.00 0.00 0.00 -1.13 1.98 0.00 0.00 175.50 176.35 2x4p n SER 33 N -1.02 1.64 -4.61 2.55 3.41 -1.26 -4.85 113.62 109.47 2x4p n SER 33 Ca 0.00 -1.28 -0.43 0.00 -0.26 0.00 0.00 58.87 56.90 2x4p n SER 33 Cb 0.00 0.30 -0.02 0.00 -0.26 0.00 0.00 64.21 64.23 2x4p n SER 33 CO 0.00 0.00 0.00 -1.81 -0.16 0.00 0.00 175.04 173.07 2x4p s ASP 34 N -2.45 6.52 0.04 4.04 -0.00 -1.26 -4.99 116.67 118.57 2x4p s ASP 34 Ca 0.22 0.84 0.00 0.00 -0.00 0.00 0.00 52.55 53.61 2x4p s ASP 34 Cb 0.19 -2.54 -0.03 0.00 -0.00 0.00 0.00 42.92 40.54 2x4p s ASP 34 CO 0.53 -1.27 -0.04 -0.51 -0.00 0.00 0.00 175.17 173.88 2x4p s ILE 35 N 4.84 0.24 -0.31 0.77 2.07 -1.26 -4.62 121.20 122.93 2x4p s ILE 35 Ca 0.56 -1.30 0.01 0.00 -1.41 0.00 0.00 60.65 58.50 2x4p s ILE 35 Cb -0.13 -0.82 0.07 0.00 0.13 0.00 0.00 42.46 41.71 2x4p s ILE 35 CO 0.29 -0.68 -0.00 -1.61 -1.91 0.00 0.00 174.94 171.03 2x4p s GLU 36 N -2.46 2.15 -0.25 3.50 2.02 -0.38 -4.97 118.70 118.32 2x4p s GLU 36 Ca -0.06 -1.46 0.00 0.00 0.02 0.00 0.00 54.97 53.47 2x4p s GLU 36 Cb -0.03 -3.14 0.04 0.00 0.10 0.00 0.00 34.13 31.10 2x4p s GLU 36 CO -0.04 -0.71 -0.09 0.08 0.02 0.00 0.00 175.26 174.52 2x4p s VAL 37 N 1.13 2.52 0.06 2.63 1.01 -1.26 -1.18 120.40 125.31 2x4p s VAL 37 Ca -0.02 -1.29 0.09 0.00 0.00 0.00 0.00 61.98 60.75 2x4p s VAL 37 Cb -0.20 -2.35 -0.03 0.00 0.00 0.00 0.00 36.38 33.80 2x4p s VAL 37 CO -0.04 0.12 -0.23 -1.81 0.00 0.00 0.00 175.10 173.14 2x4p s ASP 38 N 1.23 3.45 0.06 3.32 1.01 -0.69 -5.00 116.67 120.04 2x4p s ASP 38 Ca -0.03 -0.55 0.03 0.00 0.71 0.00 0.00 52.55 52.71 2x4p s ASP 38 Cb -0.18 -0.41 -0.04 0.00 1.01 0.00 0.00 42.92 43.30 2x4p s ASP 38 CO -0.05 0.25 0.02 -0.76 0.21 0.00 0.00 175.17 174.84 2x4p s LEU 39 N -1.44 3.58 -0.04 1.23 1.43 -1.26 -1.29 118.68 120.89 2x4p s LEU 39 Ca 0.13 -0.08 0.01 0.00 -1.03 0.00 0.00 54.13 53.17 2x4p s LEU 39 Cb -0.10 -2.22 0.02 0.00 0.03 0.00 0.00 46.19 43.91 2x4p s LEU 39 CO 0.04 0.21 -0.05 -0.76 0.23 0.00 0.00 176.35 176.01 2x4p s LEU 40 N -2.11 1.48 -0.46 1.79 1.43 -0.43 0.08 118.68 120.46 2x4p s LEU 40 Ca 0.25 -0.13 -0.13 0.00 -1.03 0.00 0.00 54.13 53.09 2x4p s LEU 40 Cb -0.12 -0.43 0.08 0.00 0.03 0.00 0.00 46.19 45.75 2x4p s LEU 40 CO 0.17 -0.02 0.36 -0.75 0.23 0.00 0.00 176.35 176.34 2x4p s LYS 41 N 0.68 2.85 -1.13 1.70 2.20 -0.86 -2.08 119.74 123.10 2x4p s LYS 41 Ca -0.09 -1.42 -0.01 0.00 -0.36 0.00 0.00 55.97 54.08 2x4p s LYS 41 Cb -0.12 -4.04 -0.01 0.00 -1.51 0.00 0.00 37.83 32.15 2x4p s LYS 41 CO 0.00 -1.04 0.95 0.09 -0.36 0.00 0.00 175.35 175.00 2x4p n ASN 42 N 5.11 -2.74 0.00 1.43 5.03 -0.24 -3.24 115.26 120.61 2x4p n ASN 42 Ca -0.12 -0.61 0.00 0.00 0.87 0.00 0.00 54.58 54.72 2x4p n ASN 42 Cb 0.43 -4.97 0.00 0.00 -1.02 0.00 0.00 39.78 34.22 2x4p n ASN 42 CO 0.00 0.00 0.00 0.61 -1.83 0.00 0.00 177.26 176.04 2x4p n GLY 43 N -1.14 2.16 3.50 7.41 0.00 -1.26 -5.00 105.19 110.86 2x4p n GLY 43 Ca -0.25 0.00 -0.33 0.00 0.00 0.00 0.00 46.02 45.44 2x4p n GLY 43 CO 0.00 0.00 0.00 -0.54 0.00 0.00 0.00 173.32 172.78 2x4p s GLU 44 N -0.02 3.03 0.09 1.61 2.02 -1.20 -5.02 118.70 119.21 2x4p s GLU 44 Ca 0.00 -0.60 -0.32 0.00 0.02 0.00 0.00 54.97 54.07 2x4p s GLU 44 Cb 0.00 -2.63 -0.12 0.00 0.10 0.00 0.00 34.13 31.49 2x4p s GLU 44 CO 0.00 0.48 1.80 -2.13 0.02 0.00 0.00 175.26 175.42 2x4p n ARG 45 N 2.77 2.56 -2.65 1.61 0.63 -1.26 -2.03 116.66 118.30 2x4p n ARG 45 Ca -0.18 0.93 -0.42 0.00 -0.92 0.00 0.00 57.85 57.27 2x4p n ARG 45 Cb 0.53 -2.79 -0.03 0.00 0.45 0.00 0.00 32.46 30.61 2x4p n ARG 45 CO 0.00 0.00 0.00 0.42 -2.51 0.00 0.00 177.63 175.54 2x4p s ILE 46 N 2.60 4.65 -0.07 5.15 1.01 0.11 -4.90 121.20 129.76 2x4p s ILE 46 Ca 0.83 1.93 -0.25 0.00 0.00 0.00 0.00 60.65 63.17 2x4p s ILE 46 Cb -0.56 -4.24 -0.26 0.00 0.01 0.00 0.00 42.46 37.42 2x4p s ILE 46 CO 0.40 0.17 0.94 -0.33 0.00 0.00 0.00 174.94 176.11 2x4p h GLU 47 N 6.67 0.18 -2.15 2.79 5.08 -1.92 -3.37 114.58 121.86 2x4p h GLU 47 Ca -0.41 -0.24 -0.37 0.00 -1.00 0.00 0.00 59.36 57.33 2x4p h GLU 47 Cb 1.22 0.08 -0.09 0.00 0.50 0.00 0.00 28.75 30.45 2x4p h GLU 47 CO 0.76 1.03 0.50 0.36 -1.00 0.00 0.00 179.01 180.66 2x4p n LYS 48 N -4.41 2.48 -3.42 2.33 2.85 -1.26 -4.89 118.16 111.83 2x4p n LYS 48 Ca -0.11 -1.69 -0.41 0.00 -1.05 0.00 0.00 58.31 55.05 2x4p n LYS 48 Cb 0.59 -2.17 -0.10 0.00 -0.65 0.00 0.00 35.03 32.70 2x4p n LYS 48 CO 0.00 0.00 0.00 0.08 -0.05 0.00 0.00 177.40 177.43 2x4p s VAL 49 N 0.04 5.19 0.28 0.58 1.01 -1.26 -4.64 120.40 121.60 2x4p s VAL 49 Ca 0.64 -0.04 0.03 0.00 0.00 0.00 0.00 61.98 62.61 2x4p s VAL 49 Cb 0.31 -3.82 -0.03 0.00 0.00 0.00 0.00 36.38 32.84 2x4p s VAL 49 CO -0.08 -0.10 0.43 -1.61 0.00 0.00 0.00 175.10 173.74 2x4p s GLU 50 N 1.97 3.46 0.06 2.72 2.02 -0.06 -4.92 118.70 123.95 2x4p s GLU 50 Ca 0.11 -0.60 -0.05 0.00 0.02 0.00 0.00 54.97 54.45 2x4p s GLU 50 Cb -0.17 -2.80 -0.02 0.00 0.10 0.00 0.00 34.13 31.24 2x4p s GLU 50 CO 0.12 0.32 0.09 -3.38 0.02 0.00 0.00 175.26 172.43 2x4p s HIS 51 N -2.11 0.29 0.97 1.61 -3.43 -1.26 0.51 115.29 111.87 2x4p s HIS 51 Ca 0.36 -0.73 -0.16 0.00 -0.80 0.00 0.00 55.06 53.73 2x4p s HIS 51 Cb -0.09 -0.20 0.22 0.00 -1.43 0.00 0.00 32.58 31.08 2x4p s HIS 51 CO 0.32 -0.44 1.32 -1.13 -2.00 0.00 0.00 174.74 172.80 2x4p n SER 52 N 0.21 0.19 -4.74 7.38 3.41 -0.18 -4.98 113.62 114.90 2x4p n SER 52 Ca -0.16 -1.53 -0.40 0.00 -0.26 0.00 0.00 58.87 56.52 2x4p n SER 52 Cb 0.61 -1.00 -0.05 0.00 -0.26 0.00 0.00 64.21 63.51 2x4p n SER 52 CO 0.00 0.00 0.00 -1.81 -0.16 0.00 0.00 175.04 173.07 2x4p s ASP 53 N -5.85 7.23 0.07 4.04 1.01 -1.26 -4.76 116.67 117.15 2x4p s ASP 53 Ca 0.75 1.47 -0.37 0.00 0.71 0.00 0.00 52.55 55.11 2x4p s ASP 53 Cb -0.02 -2.48 -0.17 0.00 1.01 0.00 0.00 42.92 41.26 2x4p s ASP 53 CO 0.53 -0.01 1.37 -0.11 0.21 0.00 0.00 175.17 177.15 2x4p n LEU 54 N 2.92 1.72 0.00 1.23 7.94 -1.26 -4.95 117.00 124.60 2x4p n LEU 54 Ca -0.02 1.12 -0.15 0.00 -1.11 0.00 0.00 56.01 55.85 2x4p n LEU 54 Cb 0.50 -1.20 -0.06 0.00 0.53 0.00 0.00 43.42 43.20 2x4p n LEU 54 CO 0.48 -1.00 -0.06 -0.24 -1.11 0.00 0.00 177.39 175.46 2x4p n SER 55 N 2.68 -0.60 -3.93 1.96 2.88 -1.22 -5.03 113.62 110.35 2x4p n SER 55 Ca 0.19 -2.72 -0.09 0.00 -1.33 0.00 0.00 58.87 54.91 2x4p n SER 55 Cb 0.19 1.38 -0.05 0.00 -0.75 0.00 0.00 64.21 64.98 2x4p n SER 55 CO 0.00 0.00 0.00 0.72 -1.23 0.00 0.00 175.04 174.53 2x4p s PHE 56 N -3.09 0.25 0.33 0.66 -0.12 -1.26 -1.63 117.98 113.11 2x4p s PHE 56 Ca 0.31 -0.61 0.05 0.00 -0.05 0.00 0.00 56.93 56.63 2x4p s PHE 56 Cb 0.01 0.20 0.05 0.00 -0.63 0.00 0.00 43.02 42.66 2x4p s PHE 56 CO 0.22 -0.93 0.44 0.43 -0.05 0.00 0.00 175.22 175.32 2x4p n SER 57 N -0.34 1.24 0.29 1.98 7.64 0.11 -4.92 113.62 119.62 2x4p n SER 57 Ca -0.05 -1.88 0.17 0.00 1.01 0.00 0.00 58.87 58.12 2x4p n SER 57 Cb 0.62 -0.22 0.84 0.00 -1.01 0.00 0.00 64.21 64.44 2x4p n SER 57 CO 0.00 0.00 0.00 0.50 -3.01 0.00 0.00 175.04 172.53 2x4p h LYS 58 N 0.00 0.00 -0.63 1.43 3.64 -2.03 -0.55 116.57 118.43 2x4p h LYS 58 Ca -0.16 0.00 0.00 0.00 -1.27 0.00 0.00 60.65 59.22 2x4p h LYS 58 Cb 0.70 0.00 0.00 0.00 -0.41 0.00 0.00 32.23 32.52 2x4p h LYS 58 CO 0.22 0.05 0.00 -0.40 -2.27 0.00 0.00 179.45 177.06 2x4p n ASP 59 N -3.32 5.09 -0.16 4.20 5.68 -1.26 -4.92 116.55 121.86 2x4p n ASP 59 Ca -0.01 -2.72 -0.02 0.00 -0.50 0.00 0.00 54.79 51.53 2x4p n ASP 59 Cb 0.22 -0.64 -0.01 0.00 -1.14 0.00 0.00 41.12 39.55 2x4p n ASP 59 CO 0.00 0.00 0.00 0.79 -1.33 0.00 0.00 177.20 176.66 2x4p n TRP 60 N 0.71 0.00 -3.12 2.11 7.02 -0.21 -4.99 117.44 118.96 2x4p n TRP 60 Ca 0.25 0.00 -0.35 0.00 -1.02 0.00 0.00 57.50 56.38 2x4p n TRP 60 Cb 1.04 -1.31 -0.06 0.00 -2.42 0.00 0.00 31.31 28.56 2x4p n TRP 60 CO 0.00 0.00 0.00 -1.54 -2.02 0.00 0.00 177.69 174.13 2x4p s SER 61 N -2.16 6.95 0.46 -0.99 1.04 -1.26 -4.72 113.70 113.02 2x4p s SER 61 Ca 0.00 1.37 -0.07 0.00 0.48 0.00 0.00 55.95 57.73 2x4p s SER 61 Cb 0.00 -2.40 -0.04 0.00 0.10 0.00 0.00 66.02 63.67 2x4p s SER 61 CO 0.00 -0.05 0.78 -0.36 0.98 0.00 0.00 173.24 174.58 2x4p s PHE 62 N -1.69 3.54 -0.00 5.02 0.08 -0.32 0.09 117.98 124.69 2x4p s PHE 62 Ca 0.47 0.88 -0.03 0.00 0.12 0.00 0.00 56.93 58.37 2x4p s PHE 62 Cb -0.14 -2.34 -0.00 0.00 -0.57 0.00 0.00 43.02 39.96 2x4p s PHE 62 CO 0.20 -0.22 0.05 1.52 -0.10 0.00 0.00 175.22 176.67 2x4p s TYR 63 N -2.63 0.08 0.03 0.36 -0.85 -0.65 -1.58 117.35 112.11 2x4p s TYR 63 Ca 0.48 -0.17 0.01 0.00 -0.52 0.00 0.00 57.07 56.88 2x4p s TYR 63 Cb -0.10 -0.07 -0.02 0.00 0.38 0.00 0.00 41.96 42.14 2x4p s TYR 63 CO 0.41 -0.16 -0.06 -0.51 -1.52 0.00 0.00 175.55 173.71 2x4p s LEU 64 N -0.92 2.19 -0.26 -3.49 1.43 -0.03 -3.41 118.68 114.19 2x4p s LEU 64 Ca -0.10 -0.41 0.02 0.00 -1.03 0.00 0.00 54.13 52.61 2x4p s LEU 64 Cb -0.06 -0.11 0.05 0.00 0.03 0.00 0.00 46.19 46.11 2x4p s LEU 64 CO 0.00 -0.16 -0.11 -0.22 0.23 0.00 0.00 176.35 176.09 2x4p s LEU 65 N -1.16 3.35 -0.15 1.79 2.96 -1.26 -1.95 118.68 122.26 2x4p s LEU 65 Ca -0.08 -1.29 -0.15 0.00 -0.22 0.00 0.00 54.13 52.38 2x4p s LEU 65 Cb -0.08 -1.56 -0.04 0.00 0.50 0.00 0.00 46.19 45.00 2x4p s LEU 65 CO -0.00 -0.18 0.36 -0.31 -1.32 0.00 0.00 176.35 174.90 2x4p s TYR 66 N 1.14 3.48 0.08 5.38 2.02 -0.89 -1.02 117.35 127.55 2x4p s TYR 66 Ca -0.07 0.69 0.00 0.00 -0.37 0.00 0.00 57.07 57.33 2x4p s TYR 66 Cb -0.19 -2.42 -0.04 0.00 -0.40 0.00 0.00 41.96 38.91 2x4p s TYR 66 CO -0.05 0.21 -0.04 1.52 -1.57 0.00 0.00 175.55 175.62 2x4p s TYR 67 N 0.54 0.75 -0.12 2.71 -0.85 0.18 0.46 117.35 121.01 2x4p s TYR 67 Ca 0.20 -1.01 -0.27 0.00 -0.52 0.00 0.00 57.07 55.47 2x4p s TYR 67 Cb -0.14 -0.47 0.06 0.00 0.38 0.00 0.00 41.96 41.80 2x4p s TYR 67 CO 0.06 -0.28 0.64 -0.08 -1.52 0.00 0.00 175.55 174.37 2x4p s THR 68 N -3.79 0.01 0.15 -3.49 -1.32 -0.41 -0.88 115.64 105.91 2x4p s THR 68 Ca 0.11 -0.04 -0.30 0.00 -1.21 0.00 0.00 61.69 60.25 2x4p s THR 68 Cb 0.07 -0.94 -0.07 0.00 -1.51 0.00 0.00 72.50 70.05 2x4p s THR 68 CO -0.06 -0.02 1.20 -0.70 -2.21 0.00 0.00 174.62 172.82 2x4p s GLU 69 N -0.62 4.48 -0.06 7.08 2.12 -1.26 0.42 118.70 130.85 2x4p s GLU 69 Ca -0.07 1.84 -0.17 0.00 0.36 0.00 0.00 54.97 56.93 2x4p s GLU 69 Cb -0.02 -3.27 0.03 0.00 0.26 0.00 0.00 34.13 31.13 2x4p s GLU 69 CO 0.06 -0.14 0.39 -0.59 -0.54 0.00 0.00 175.26 174.45 2x4p s PHE 70 N 0.29 -0.33 -0.23 5.30 -0.00 -0.26 -4.84 117.98 117.91 2x4p s PHE 70 Ca 0.55 0.64 -0.04 0.00 -0.00 0.00 0.00 56.93 58.09 2x4p s PHE 70 Cb -0.32 0.16 0.00 0.00 -0.00 0.00 0.00 43.02 42.86 2x4p s PHE 70 CO 0.34 -0.37 -0.04 0.99 -0.00 0.00 0.00 175.22 176.15 2x4p s THR 71 N -0.83 3.30 0.53 -4.49 2.01 -1.26 -1.38 115.64 113.51 2x4p s THR 71 Ca -0.09 -0.65 -0.19 0.00 0.31 0.00 0.00 61.69 61.07 2x4p s THR 71 Cb -0.04 -2.56 -0.06 0.00 0.01 0.00 0.00 72.50 69.85 2x4p s THR 71 CO 0.04 0.33 1.09 -2.84 -0.69 0.00 0.00 174.62 172.55 2x4p s PRO 72 N 1.44 3.49 0.39 4.92 0.02 -1.26 -4.81 135.00 139.20 2x4p s PRO 72 Ca 0.04 1.46 0.04 0.00 0.02 0.00 0.00 61.00 62.56 2x4p s PRO 72 Cb -0.15 -2.04 -0.03 0.00 0.02 0.00 0.00 34.50 32.30 2x4p s PRO 72 CO -0.03 -0.71 0.12 0.95 -0.33 0.00 0.00 177.00 177.00 2x4p s THR 73 N -1.96 0.69 0.15 0.99 -4.23 -1.26 -1.25 115.64 108.77 2x4p s THR 73 Ca 0.69 -2.00 -0.13 0.00 -1.18 0.00 0.00 61.69 59.08 2x4p s THR 73 Cb -0.20 -2.42 0.01 0.00 1.34 0.00 0.00 72.50 71.23 2x4p s THR 73 CO 0.26 0.00 1.61 -0.08 -0.54 0.00 0.00 174.62 175.87 2x4p h GLU 74 N 1.85 0.84 0.00 3.99 4.81 -1.97 -3.30 114.58 120.80 2x4p h GLU 74 Ca -0.36 -0.25 -0.03 0.00 -0.13 0.00 0.00 59.36 58.59 2x4p h GLU 74 Cb 1.27 -0.08 -0.00 0.00 0.63 0.00 0.00 28.75 30.56 2x4p h GLU 74 CO 0.59 0.87 -0.87 0.87 -0.73 0.00 0.00 179.01 179.74 2x4p h LYS 75 N 0.70 0.00 -6.76 1.92 1.79 -2.03 -3.47 116.57 108.72 2x4p h LYS 75 Ca 0.14 0.00 -0.51 0.00 -2.18 0.00 0.00 60.65 58.10 2x4p h LYS 75 Cb 0.47 0.00 0.02 0.00 -1.58 0.00 0.00 32.23 31.14 2x4p h LYS 75 CO 0.02 0.06 0.51 -0.51 -1.08 0.00 0.00 179.45 178.45 2x4p s ASP 76 N -5.62 7.19 -0.00 0.86 1.01 -1.24 -5.04 116.67 113.83 2x4p s ASP 76 Ca 0.01 2.27 0.07 0.00 0.71 0.00 0.00 52.55 55.61 2x4p s ASP 76 Cb 0.09 -2.62 -0.02 0.00 1.01 0.00 0.00 42.92 41.38 2x4p s ASP 76 CO 0.77 -0.23 -0.21 -1.61 0.21 0.00 0.00 175.17 174.10 2x4p s GLU 77 N -1.08 1.60 0.07 8.23 2.02 -1.26 -4.79 118.70 123.49 2x4p s GLU 77 Ca 0.47 -0.78 0.04 0.00 0.02 0.00 0.00 54.97 54.73 2x4p s GLU 77 Cb -0.32 -1.58 -0.03 0.00 0.10 0.00 0.00 34.13 32.29 2x4p s GLU 77 CO 0.40 0.43 -0.12 0.71 0.02 0.00 0.00 175.26 176.70 2x4p s TYR 78 N -0.55 1.06 0.29 1.61 2.02 -1.26 -1.08 117.35 119.43 2x4p s TYR 78 Ca 0.08 -0.49 -0.11 0.00 -0.37 0.00 0.00 57.07 56.18 2x4p s TYR 78 Cb -0.08 -0.60 0.00 0.00 -0.40 0.00 0.00 41.96 40.88 2x4p s TYR 78 CO -0.00 0.02 0.52 0.00 -1.57 0.00 0.00 175.55 174.51 2x4p s ALA 79 N -1.43 -0.09 -0.06 3.71 0.00 -0.88 0.19 121.76 123.20 2x4p s ALA 79 Ca -0.03 -1.00 -0.02 0.00 0.00 0.00 0.00 51.96 50.91 2x4p s ALA 79 Cb -0.09 1.04 0.03 0.00 0.00 0.00 0.00 23.12 24.10 2x4p s ALA 79 CO 0.02 -0.86 0.03 0.00 0.00 0.00 0.00 175.76 174.95 2x4p s ARG 81 N 2.06 3.86 -0.05 0.00 3.52 -0.41 -1.08 118.95 126.85 2x4p s ARG 81 Ca 0.05 -0.38 0.06 0.00 -0.13 0.00 0.00 55.73 55.32 2x4p s ARG 81 Cb -0.12 -3.38 -0.02 0.00 -1.56 0.00 0.00 34.95 29.87 2x4p s ARG 81 CO -0.04 -0.01 -0.23 0.08 -0.81 0.00 0.00 175.30 174.28 2x4p s VAL 82 N 1.19 2.28 -0.00 7.11 1.01 -0.04 -1.70 120.40 130.25 2x4p s VAL 82 Ca 0.05 -1.00 0.06 0.00 0.00 0.00 0.00 61.98 61.10 2x4p s VAL 82 Cb -0.14 -1.84 -0.02 0.00 0.00 0.00 0.00 36.38 34.38 2x4p s VAL 82 CO 0.04 0.57 -0.19 0.21 0.00 0.00 0.00 175.10 175.74 2x4p s ASN 83 N -0.35 2.19 0.22 3.32 2.47 -0.32 -0.69 114.94 121.78 2x4p s ASN 83 Ca 0.02 -0.37 -0.17 0.00 0.42 0.00 0.00 52.86 52.76 2x4p s ASN 83 Cb -0.12 -0.23 0.02 0.00 -1.45 0.00 0.00 41.25 39.47 2x4p s ASN 83 CO 0.02 0.21 0.56 -2.28 -3.72 0.00 0.00 177.10 171.88 2x4p s HIS 84 N -0.51 -0.05 -0.68 0.43 5.65 -1.26 -1.25 115.29 117.62 2x4p s HIS 84 Ca 0.07 -0.31 0.22 0.00 0.25 0.00 0.00 55.06 55.29 2x4p s HIS 84 Cb -0.07 0.42 0.89 0.00 -1.18 0.00 0.00 32.58 32.64 2x4p s HIS 84 CO -0.00 -1.00 1.68 1.55 -0.65 0.00 0.00 174.74 176.33 2x4p n VAL 85 N -0.37 0.76 1.21 0.89 3.14 -1.26 -1.74 118.33 120.95 2x4p n VAL 85 Ca -0.07 0.13 0.13 0.00 -2.96 0.00 0.00 64.34 61.56 2x4p n VAL 85 Cb 0.62 -0.98 0.31 0.00 -1.06 0.00 0.00 33.84 32.73 2x4p n VAL 85 CO 0.00 0.00 0.00 0.35 -6.46 0.00 0.00 176.83 170.72 2x4p n THR 86 N -2.02 0.00 -4.76 1.55 -2.24 -1.26 -4.85 114.28 100.69 2x4p n THR 86 Ca 0.03 -0.17 -0.33 0.00 -2.27 0.00 0.00 64.05 61.32 2x4p n THR 86 Cb 0.26 0.59 -0.12 0.00 -2.10 0.00 0.00 70.33 68.95 2x4p n THR 86 CO 0.00 0.00 0.00 -0.76 -0.57 0.00 0.00 175.07 173.74 2x4p s LEU 87 N -2.46 2.95 0.01 3.22 1.43 -0.71 -4.98 118.68 118.13 2x4p s LEU 87 Ca 0.24 -0.11 -0.25 0.00 -1.03 0.00 0.00 54.13 52.98 2x4p s LEU 87 Cb 0.19 -1.62 -0.17 0.00 0.03 0.00 0.00 46.19 44.62 2x4p s LEU 87 CO 0.52 0.35 1.31 0.77 0.23 0.00 0.00 176.35 179.52 2x4p h SER 88 N 5.33 -0.22 -4.01 2.29 4.64 -1.89 -3.42 113.55 116.28 2x4p h SER 88 Ca -0.47 -0.24 -0.35 0.00 -0.47 0.00 0.00 61.79 60.26 2x4p h SER 88 Cb 1.16 0.06 -0.14 0.00 -0.31 0.00 0.00 62.40 63.17 2x4p h SER 88 CO 0.51 0.14 -0.67 0.00 -0.87 0.00 0.00 176.83 175.94 2x4p s GLN 89 N -4.75 1.24 0.01 4.77 -2.07 -1.26 -5.04 119.66 112.56 2x4p s GLN 89 Ca -0.15 -1.60 -0.35 0.00 -1.82 0.00 0.00 55.36 51.45 2x4p s GLN 89 Cb 0.02 -0.55 -0.13 0.00 -1.09 0.00 0.00 33.01 31.26 2x4p s GLN 89 CO 0.59 -0.07 1.72 -0.35 -1.32 0.00 0.00 175.29 175.86 2x4p n PRO 90 N -0.34 2.03 -3.07 9.60 -0.04 -1.26 -4.88 135.00 137.04 2x4p n PRO 90 Ca -0.06 0.74 -0.40 0.00 -0.04 0.00 0.00 63.50 63.74 2x4p n PRO 90 Cb 0.63 -2.53 -0.05 0.00 -0.04 0.00 0.00 33.50 31.51 2x4p n PRO 90 CO 0.00 0.00 0.00 0.21 -0.04 0.00 0.00 175.50 175.67 2x4p s LYS 91 N 2.54 4.42 -0.15 0.54 2.20 0.13 -4.82 119.74 124.60 2x4p s LYS 91 Ca 0.87 0.86 -0.06 0.00 -0.36 0.00 0.00 55.97 57.28 2x4p s LYS 91 Cb -0.73 -3.43 -0.04 0.00 -1.51 0.00 0.00 37.83 32.13 2x4p s LYS 91 CO 0.47 0.13 0.04 0.42 -0.36 0.00 0.00 175.35 176.05 2x4p s ILE 92 N 0.58 4.65 -0.12 5.43 1.01 -1.26 -0.86 121.20 130.62 2x4p s ILE 92 Ca 0.36 -0.10 0.02 0.00 0.00 0.00 0.00 60.65 60.94 2x4p s ILE 92 Cb -0.18 -3.05 0.01 0.00 0.01 0.00 0.00 42.46 39.25 2x4p s ILE 92 CO 0.18 0.51 -0.19 -0.69 0.00 0.00 0.00 174.94 174.75 2x4p s VAL 93 N -0.03 1.79 0.38 2.92 1.01 -0.24 -4.97 120.40 121.27 2x4p s VAL 93 Ca 0.05 -0.82 -0.15 0.00 0.00 0.00 0.00 61.98 61.06 2x4p s VAL 93 Cb -0.12 -1.60 -0.08 0.00 0.00 0.00 0.00 36.38 34.57 2x4p s VAL 93 CO 0.01 0.50 0.81 -0.54 0.00 0.00 0.00 175.10 175.88 2x4p s LYS 94 N 0.87 3.97 -0.32 2.72 1.02 -1.26 -0.25 119.74 126.49 2x4p s LYS 94 Ca -0.08 0.72 -0.24 0.00 0.02 0.00 0.00 55.97 56.39 2x4p s LYS 94 Cb -0.15 -2.35 0.00 0.00 -0.52 0.00 0.00 37.83 34.81 2x4p s LYS 94 CO -0.01 0.03 0.84 -0.46 -0.92 0.00 0.00 175.35 174.83 2x4p s TRP 95 N -2.19 3.18 -0.49 3.18 -0.00 0.13 -4.85 118.94 117.90 2x4p s TRP 95 Ca 0.55 0.85 -0.12 0.00 -0.00 0.00 0.00 56.10 57.38 2x4p s TRP 95 Cb -0.10 -3.33 0.12 0.00 -0.00 0.00 0.00 33.47 30.15 2x4p s TRP 95 CO 0.22 -0.63 0.39 0.34 -0.00 0.00 0.00 176.95 177.27 2x4p s ASP 96 N 1.66 5.87 0.00 5.86 2.15 -1.26 -4.72 116.67 126.23 2x4p s ASP 96 Ca 0.35 -1.81 0.13 0.00 0.43 0.00 0.00 52.55 51.64 2x4p s ASP 96 Cb -0.14 -2.08 0.75 0.00 -0.30 0.00 0.00 42.92 41.15 2x4p s ASP 96 CO 0.14 -0.73 1.21 -2.11 -0.17 0.00 0.00 175.17 173.51 2x4p n ARG 97 N 5.03 0.59 -3.15 4.34 1.85 -1.26 -4.43 116.66 119.63 2x4p n ARG 97 Ca -0.10 0.00 0.06 0.00 -1.00 0.00 0.00 57.85 56.80 2x4p n ARG 97 Cb 0.41 -1.33 -0.02 0.00 -1.05 0.00 0.00 32.46 30.47 2x4p n ARG 97 CO 0.00 0.00 0.00 0.16 -0.01 0.00 0.00 177.63 177.78 2x4p s ASP 98 N -1.80 -0.35 0.00 2.89 -4.77 -1.26 -4.79 116.67 106.59 2x4p s ASP 98 Ca 0.19 0.21 0.00 0.00 -3.30 0.00 0.00 52.55 49.65 2x4p s ASP 98 Cb 0.09 1.29 0.00 0.00 -1.09 0.00 0.00 42.92 43.21 2x4p s ASP 98 CO 0.15 -0.07 0.00 0.23 0.70 0.00 0.00 175.17 176.18