#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2x4s s GLN 2 N 0.00 0.12 0.35 0.38 -0.21 -1.26 -4.37 119.66 114.66 2x4s s GLN 2 Ca 0.00 0.40 0.09 0.00 0.02 0.00 0.00 55.36 55.88 2x4s s GLN 2 Cb 0.00 -0.17 -0.06 0.00 1.00 0.00 0.00 33.01 33.78 2x4s s GLN 2 CO 0.00 -0.17 -0.05 1.03 -2.12 0.00 0.00 175.29 173.98 2x4s s ARG 3 N 1.19 1.92 -0.12 2.91 0.52 0.52 -4.84 118.95 121.05 2x4s s ARG 3 Ca -0.09 -1.87 -0.05 0.00 -0.52 0.00 0.00 55.73 53.20 2x4s s ARG 3 Cb -0.11 -1.79 -0.04 0.00 0.52 0.00 0.00 34.95 33.53 2x4s s ARG 3 CO -0.06 0.13 0.07 0.99 0.02 0.00 0.00 175.30 176.45 2x4s s THR 4 N -2.58 4.89 0.17 0.02 2.01 -1.25 -3.20 115.64 115.70 2x4s s THR 4 Ca 0.33 -0.02 -0.31 0.00 0.31 0.00 0.00 61.69 62.01 2x4s s THR 4 Cb 0.02 -3.11 -0.09 0.00 0.01 0.00 0.00 72.50 69.33 2x4s s THR 4 CO 0.18 0.59 1.37 -2.84 -0.69 0.00 0.00 174.62 173.22 2x4s s PRO 5 N -0.74 4.34 0.24 4.92 0.02 -1.26 -3.89 135.00 138.63 2x4s s PRO 5 Ca 0.12 2.10 -0.22 0.00 0.02 0.00 0.00 61.00 63.03 2x4s s PRO 5 Cb -0.12 -3.20 -0.09 0.00 0.02 0.00 0.00 34.50 31.11 2x4s s PRO 5 CO 0.03 -0.36 0.78 0.15 -0.33 0.00 0.00 177.00 177.26 2x4s s LYS 6 N 0.41 4.35 -0.08 5.54 1.02 0.13 -4.91 119.74 126.20 2x4s s LYS 6 Ca 0.61 1.00 0.01 0.00 0.02 0.00 0.00 55.97 57.60 2x4s s LYS 6 Cb -0.38 -2.89 0.02 0.00 -0.52 0.00 0.00 37.83 34.07 2x4s s LYS 6 CO 0.35 0.38 -0.09 0.42 -0.92 0.00 0.00 175.35 175.49 2x4s s ILE 7 N -1.52 0.97 -0.12 2.17 1.01 -1.26 -2.30 121.20 120.14 2x4s s ILE 7 Ca 0.44 -0.32 0.02 0.00 0.00 0.00 0.00 60.65 60.78 2x4s s ILE 7 Cb -0.18 -0.94 0.01 0.00 0.01 0.00 0.00 42.46 41.36 2x4s s ILE 7 CO 0.22 0.34 -0.17 -1.10 0.00 0.00 0.00 174.94 174.22 2x4s s GLN 8 N 1.15 2.47 -0.31 2.79 -0.21 -0.72 -5.00 119.66 119.83 2x4s s GLN 8 Ca -0.06 -0.65 -0.05 0.00 0.02 0.00 0.00 55.36 54.63 2x4s s GLN 8 Cb -0.14 -2.08 0.04 0.00 1.00 0.00 0.00 33.01 31.83 2x4s s GLN 8 CO -0.02 -0.07 0.05 0.08 -2.12 0.00 0.00 175.29 173.21 2x4s s VAL 9 N 1.00 3.49 0.16 1.09 1.01 -1.26 -1.62 120.40 124.26 2x4s s VAL 9 Ca -0.05 -1.11 -0.09 0.00 0.00 0.00 0.00 61.98 60.73 2x4s s VAL 9 Cb -0.15 -2.93 -0.01 0.00 0.00 0.00 0.00 36.38 33.30 2x4s s VAL 9 CO -0.03 -0.07 0.28 -0.72 0.00 0.00 0.00 175.10 174.57 2x4s s TYR 10 N 1.37 0.38 0.16 5.22 -0.85 -0.79 -4.17 117.35 118.67 2x4s s TYR 10 Ca -0.02 -0.75 -0.06 0.00 -0.52 0.00 0.00 57.07 55.73 2x4s s TYR 10 Cb -0.19 -0.05 -0.06 0.00 0.38 0.00 0.00 41.96 42.04 2x4s s TYR 10 CO 0.01 -0.71 0.42 -1.54 -1.52 0.00 0.00 175.55 172.20 2x4s s SER 11 N -2.96 6.53 0.12 -0.18 1.04 -1.26 0.26 113.70 117.26 2x4s s SER 11 Ca 0.17 0.68 -0.20 0.00 0.48 0.00 0.00 55.95 57.07 2x4s s SER 11 Cb 0.03 -2.13 -0.04 0.00 0.10 0.00 0.00 66.02 63.99 2x4s s SER 11 CO -0.01 0.03 1.73 -0.09 0.98 0.00 0.00 173.24 175.89 2x4s h ARG 12 N 2.81 0.10 -6.09 4.02 2.43 -0.86 -3.44 114.38 113.36 2x4s h ARG 12 Ca -0.46 -0.01 -0.58 0.00 -0.81 0.00 0.00 59.98 58.12 2x4s h ARG 12 Cb 1.17 -0.02 -0.11 0.00 -0.42 0.00 0.00 29.97 30.59 2x4s h ARG 12 CO 0.71 0.07 -0.64 -1.01 -1.51 0.00 0.00 179.97 177.59 2x4s s HIS 13 N -6.19 2.56 0.08 2.20 3.76 -1.26 -5.02 115.29 111.42 2x4s s HIS 13 Ca -0.13 -0.37 -0.34 0.00 -0.15 0.00 0.00 55.06 54.06 2x4s s HIS 13 Cb 0.09 -1.37 -0.13 0.00 1.11 0.00 0.00 32.58 32.28 2x4s s HIS 13 CO 0.69 0.53 1.65 -2.30 -0.85 0.00 0.00 174.74 174.46 2x4s n PRO 14 N -0.91 2.07 -2.10 8.40 -0.02 -1.26 -4.87 135.00 136.31 2x4s n PRO 14 Ca -0.05 0.75 -0.42 0.00 -2.02 0.00 0.00 63.50 61.76 2x4s n PRO 14 Cb 0.61 -2.53 -0.03 0.00 -0.02 0.00 0.00 33.50 31.53 2x4s n PRO 14 CO 0.00 0.00 0.00 0.00 1.98 0.00 0.00 175.50 177.48 2x4s s ALA 15 N 1.82 3.63 -0.22 3.55 0.00 -1.26 -5.00 121.76 124.27 2x4s s ALA 15 Ca 0.83 1.01 -0.03 0.00 0.00 0.00 0.00 51.96 53.78 2x4s s ALA 15 Cb -0.71 -3.64 0.07 0.00 0.00 0.00 0.00 23.12 18.84 2x4s s ALA 15 CO 0.43 -1.02 0.05 -1.21 0.00 0.00 0.00 175.76 174.01 2x4s s GLU 16 N 2.59 0.63 -0.09 0.00 2.02 -1.26 -5.10 118.70 117.48 2x4s s GLU 16 Ca 0.68 -0.53 -0.36 0.00 0.02 0.00 0.00 54.97 54.79 2x4s s GLU 16 Cb -0.35 -2.03 -0.17 0.00 0.10 0.00 0.00 34.13 31.68 2x4s s GLU 16 CO 0.29 -0.72 1.02 0.09 0.02 0.00 0.00 175.26 175.96 2x4s n ASN 17 N 5.03 0.22 0.00 -0.19 3.02 -1.26 -1.88 115.26 120.20 2x4s n ASN 17 Ca -0.08 1.01 0.00 0.00 -0.03 0.00 0.00 54.58 55.48 2x4s n ASN 17 Cb 0.46 -0.79 0.00 0.00 -0.61 0.00 0.00 39.78 38.84 2x4s n ASN 17 CO 0.00 0.00 0.00 0.61 -2.62 0.00 0.00 177.26 175.25 2x4s n GLY 18 N 1.76 0.64 2.98 7.41 0.00 -0.31 -4.99 105.19 112.68 2x4s n GLY 18 Ca 0.19 -0.62 -0.19 0.00 0.00 0.00 0.00 46.02 45.40 2x4s n GLY 18 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 2x4s s LYS 19 N -1.14 0.81 0.31 1.61 1.02 -0.79 -5.03 119.74 116.54 2x4s s LYS 19 Ca 0.00 -0.26 -0.29 0.00 0.02 0.00 0.00 55.97 55.44 2x4s s LYS 19 Cb 0.00 -0.78 -0.12 0.00 -0.52 0.00 0.00 37.83 36.41 2x4s s LYS 19 CO 0.00 0.10 1.40 -1.13 -0.92 0.00 0.00 175.35 174.80 2x4s n SER 20 N 3.26 3.07 -3.87 2.83 3.41 -1.26 -4.19 113.62 116.87 2x4s n SER 20 Ca -0.18 1.18 -0.09 0.00 -0.26 0.00 0.00 58.87 59.53 2x4s n SER 20 Cb 0.55 -1.50 -0.04 0.00 -0.26 0.00 0.00 64.21 62.96 2x4s n SER 20 CO 0.00 0.00 0.00 0.21 -0.16 0.00 0.00 175.04 175.09 2x4s s ASN 21 N 0.04 -0.09 -0.12 4.04 3.84 0.55 -5.00 114.94 118.19 2x4s s ASN 21 Ca 0.61 -0.87 0.01 0.00 0.21 0.00 0.00 52.86 52.81 2x4s s ASN 21 Cb -0.57 0.65 -0.01 0.00 -0.55 0.00 0.00 41.25 40.76 2x4s s ASN 21 CO 0.56 -1.24 -0.14 -0.36 -2.79 0.00 0.00 177.10 173.13 2x4s s PHE 22 N -3.86 2.77 -0.44 0.43 0.08 -1.26 0.31 117.98 116.01 2x4s s PHE 22 Ca 0.19 -0.67 -0.19 0.00 0.12 0.00 0.00 56.93 56.38 2x4s s PHE 22 Cb -0.02 -1.82 0.03 0.00 -0.57 0.00 0.00 43.02 40.64 2x4s s PHE 22 CO 0.09 -0.22 0.54 -1.17 -0.10 0.00 0.00 175.22 174.36 2x4s s LEU 23 N 0.30 4.76 -0.03 -0.37 2.96 0.21 -0.06 118.68 126.45 2x4s s LEU 23 Ca -0.11 -0.60 -0.10 0.00 -0.22 0.00 0.00 54.13 53.09 2x4s s LEU 23 Cb -0.16 -2.52 -0.05 0.00 0.50 0.00 0.00 46.19 43.96 2x4s s LEU 23 CO 0.06 -0.70 0.30 0.20 -1.32 0.00 0.00 176.35 174.88 2x4s s ASN 24 N 2.03 6.61 -0.23 3.68 0.01 0.14 -2.17 114.94 125.00 2x4s s ASN 24 Ca 0.16 0.72 0.01 0.00 -0.71 0.00 0.00 52.86 53.05 2x4s s ASN 24 Cb -0.16 -2.16 0.06 0.00 0.41 0.00 0.00 41.25 39.39 2x4s s ASN 24 CO 0.15 0.33 -0.06 0.00 -1.51 0.00 0.00 177.10 176.01 2x4s s TYR 26 N 1.38 3.11 -0.11 0.00 5.04 -0.64 0.64 117.35 126.76 2x4s s TYR 26 Ca -0.06 -0.32 0.03 0.00 -2.44 0.00 0.00 57.07 54.29 2x4s s TYR 26 Cb -0.19 -2.20 0.00 0.00 0.35 0.00 0.00 41.96 39.93 2x4s s TYR 26 CO -0.06 -0.25 -0.23 0.14 -1.34 0.00 0.00 175.55 173.81 2x4s s VAL 27 N 1.33 2.03 0.16 3.14 -7.23 -0.36 -1.75 120.40 117.71 2x4s s VAL 27 Ca 0.05 -0.99 -0.09 0.00 -1.81 0.00 0.00 61.98 59.15 2x4s s VAL 27 Cb -0.15 -1.77 -0.01 0.00 0.56 0.00 0.00 36.38 35.02 2x4s s VAL 27 CO 0.03 0.55 0.27 -0.94 -0.31 0.00 0.00 175.10 174.70 2x4s s SER 28 N 0.52 0.05 -0.52 4.85 1.04 -0.97 -0.62 113.70 118.05 2x4s s SER 28 Ca -0.15 -0.87 0.00 0.00 0.48 0.00 0.00 55.95 55.41 2x4s s SER 28 Cb -0.17 0.43 0.00 0.00 0.10 0.00 0.00 66.02 66.38 2x4s s SER 28 CO 0.05 -0.88 0.00 0.61 0.98 0.00 0.00 173.24 174.00 2x4s n GLY 29 N -0.20 0.76 3.63 7.32 0.00 -0.35 0.20 105.19 116.54 2x4s n GLY 29 Ca -0.08 -0.76 -0.30 0.00 0.00 0.00 0.00 46.02 44.88 2x4s n GLY 29 CO 0.00 0.00 0.00 -0.11 0.00 0.00 0.00 173.32 173.21 2x4s s PHE 30 N -2.17 2.87 -0.15 1.61 -0.71 -1.22 -3.78 117.98 114.43 2x4s s PHE 30 Ca 0.00 -0.09 -0.10 0.00 -1.04 0.00 0.00 56.93 55.70 2x4s s PHE 30 Cb 0.00 -1.49 0.05 0.00 -1.21 0.00 0.00 43.02 40.37 2x4s s PHE 30 CO 0.00 0.45 0.37 -1.58 -1.34 0.00 0.00 175.22 173.12 2x4s s HIS 31 N -1.25 -0.50 0.00 3.49 2.46 -1.20 -0.88 115.29 117.41 2x4s s HIS 31 Ca 0.23 1.12 0.00 0.00 0.47 0.00 0.00 55.06 56.88 2x4s s HIS 31 Cb -0.11 0.19 0.00 0.00 -0.13 0.00 0.00 32.58 32.53 2x4s s HIS 31 CO 0.16 -0.28 0.00 -2.30 -2.47 0.00 0.00 174.74 169.85 2x4s n PRO 32 N 3.84 0.10 0.10 2.88 -0.02 -1.26 0.20 135.00 140.84 2x4s n PRO 32 Ca -0.21 0.00 0.12 0.00 -2.02 0.00 0.00 63.50 61.39 2x4s n PRO 32 Cb 0.55 0.00 0.07 0.00 -0.02 0.00 0.00 33.50 34.10 2x4s n PRO 32 CO 0.00 0.00 0.00 0.66 1.98 0.00 0.00 175.50 178.14 2x4s h SER 33 N -0.23 0.00 -1.66 2.55 4.64 -1.99 -3.45 113.55 113.41 2x4s h SER 33 Ca 0.00 -0.08 -0.56 0.00 -0.47 0.00 0.00 61.79 60.68 2x4s h SER 33 Cb 0.00 0.00 -0.00 0.00 -0.31 0.00 0.00 62.40 62.09 2x4s h SER 33 CO 0.00 0.04 1.53 0.47 -0.87 0.00 0.00 176.83 178.00 2x4s n ASP 34 N -2.51 2.71 -3.83 4.97 8.00 -1.26 -4.91 116.55 119.72 2x4s n ASP 34 Ca 0.01 0.03 -0.17 0.00 0.71 0.00 0.00 54.79 55.38 2x4s n ASP 34 Cb 0.51 -1.50 -0.16 0.00 -0.02 0.00 0.00 41.12 39.95 2x4s n ASP 34 CO 0.00 0.00 0.00 -0.51 -0.39 0.00 0.00 177.20 176.30 2x4s s ILE 35 N 9.30 0.17 -0.26 0.53 1.10 -1.26 -4.49 121.20 126.29 2x4s s ILE 35 Ca 1.03 0.07 -0.14 0.00 -0.51 0.00 0.00 60.65 61.10 2x4s s ILE 35 Cb -0.41 -0.25 -0.04 0.00 0.15 0.00 0.00 42.46 41.91 2x4s s ILE 35 CO 0.35 0.13 0.33 -1.61 -2.11 0.00 0.00 174.94 172.04 2x4s s GLU 36 N 0.91 4.03 -0.08 3.50 2.02 0.44 -4.97 118.70 124.56 2x4s s GLU 36 Ca -0.09 -0.03 0.01 0.00 0.02 0.00 0.00 54.97 54.89 2x4s s GLU 36 Cb -0.13 -3.64 0.02 0.00 0.10 0.00 0.00 34.13 30.49 2x4s s GLU 36 CO -0.02 -0.21 -0.11 0.08 0.02 0.00 0.00 175.26 175.02 2x4s s VAL 37 N 1.86 1.12 -0.03 2.63 1.01 -1.26 0.14 120.40 125.88 2x4s s VAL 37 Ca 0.13 -0.43 0.04 0.00 0.00 0.00 0.00 61.98 61.73 2x4s s VAL 37 Cb -0.16 -1.06 -0.01 0.00 0.00 0.00 0.00 36.38 35.16 2x4s s VAL 37 CO 0.10 0.36 -0.15 -1.81 0.00 0.00 0.00 175.10 173.60 2x4s s ASP 38 N 1.01 1.82 -0.01 3.32 1.01 0.30 -4.96 116.67 119.16 2x4s s ASP 38 Ca -0.08 -0.29 -0.10 0.00 0.71 0.00 0.00 52.55 52.79 2x4s s ASP 38 Cb -0.15 -0.38 -0.05 0.00 1.01 0.00 0.00 42.92 43.35 2x4s s ASP 38 CO -0.00 0.15 0.31 -0.76 0.21 0.00 0.00 175.17 175.08 2x4s s LEU 39 N -0.09 4.41 0.05 1.23 1.43 -1.26 0.17 118.68 124.61 2x4s s LEU 39 Ca 0.00 0.72 0.06 0.00 -1.03 0.00 0.00 54.13 53.88 2x4s s LEU 39 Cb -0.09 -2.57 -0.02 0.00 0.03 0.00 0.00 46.19 43.54 2x4s s LEU 39 CO 0.01 0.30 -0.16 -0.76 0.23 0.00 0.00 176.35 175.96 2x4s s LEU 40 N -1.39 2.18 -0.15 1.79 1.43 -0.14 -0.80 118.68 121.61 2x4s s LEU 40 Ca 0.24 -0.50 0.01 0.00 -1.03 0.00 0.00 54.13 52.86 2x4s s LEU 40 Cb -0.14 -0.71 0.02 0.00 0.03 0.00 0.00 46.19 45.38 2x4s s LEU 40 CO 0.13 0.06 -0.17 -0.75 0.23 0.00 0.00 176.35 175.85 2x4s s LYS 41 N -1.23 2.63 -1.66 1.70 2.20 0.07 -1.84 119.74 121.60 2x4s s LYS 41 Ca 0.03 -0.69 -0.18 0.00 -0.36 0.00 0.00 55.97 54.77 2x4s s LYS 41 Cb -0.08 -2.29 0.15 0.00 -1.51 0.00 0.00 37.83 34.10 2x4s s LYS 41 CO 0.02 -0.18 0.77 0.09 -0.36 0.00 0.00 175.35 175.69 2x4s n ASN 42 N 4.55 -3.38 0.00 1.43 4.13 0.15 -1.81 115.26 120.33 2x4s n ASN 42 Ca -0.19 -0.95 0.00 0.00 1.68 0.00 0.00 54.58 55.12 2x4s n ASN 42 Cb 0.50 -2.77 0.00 0.00 -1.54 0.00 0.00 39.78 35.98 2x4s n ASN 42 CO 0.00 0.00 0.00 0.61 0.28 0.00 0.00 177.26 178.15 2x4s n GLY 43 N -1.36 0.57 3.11 7.41 0.00 -1.26 -5.04 105.19 108.61 2x4s n GLY 43 Ca 0.08 -0.83 -0.13 0.00 0.00 0.00 0.00 46.02 45.14 2x4s n GLY 43 CO 0.00 0.00 0.00 -0.54 0.00 0.00 0.00 173.32 172.78 2x4s s GLU 44 N -2.41 0.27 -0.00 1.61 2.02 -0.75 -5.12 118.70 114.32 2x4s s GLU 44 Ca 0.00 0.43 -0.30 0.00 0.02 0.00 0.00 54.97 55.12 2x4s s GLU 44 Cb 0.00 0.05 -0.08 0.00 0.10 0.00 0.00 34.13 34.20 2x4s s GLU 44 CO 0.00 -0.08 1.94 0.50 0.02 0.00 0.00 175.26 177.63 2x4s s ARG 45 N 0.57 4.06 -0.00 1.61 3.52 -1.26 -0.75 118.95 126.69 2x4s s ARG 45 Ca -0.04 2.49 -0.30 0.00 -0.13 0.00 0.00 55.73 57.75 2x4s s ARG 45 Cb -0.05 -4.15 -0.06 0.00 -1.56 0.00 0.00 34.95 29.13 2x4s s ARG 45 CO -0.03 -1.04 1.52 0.42 -0.81 0.00 0.00 175.30 175.36 2x4s s ILE 46 N 4.72 3.53 -0.01 4.11 1.01 0.02 -4.89 121.20 129.69 2x4s s ILE 46 Ca 0.87 0.86 -0.13 0.00 0.00 0.00 0.00 60.65 62.25 2x4s s ILE 46 Cb -0.40 -3.56 -0.33 0.00 0.01 0.00 0.00 42.46 38.18 2x4s s ILE 46 CO 0.39 -0.02 0.83 -0.33 0.00 0.00 0.00 174.94 175.80 2x4s h GLU 47 N 8.39 0.46 -6.08 2.79 5.08 -1.92 -3.42 114.58 119.88 2x4s h GLU 47 Ca -0.39 -0.79 -0.58 0.00 -1.00 0.00 0.00 59.36 56.60 2x4s h GLU 47 Cb 1.18 0.29 -0.10 0.00 0.50 0.00 0.00 28.75 30.62 2x4s h GLU 47 CO 0.93 1.38 1.11 0.15 -1.00 0.00 0.00 179.01 181.57 2x4s s LYS 48 N -2.59 3.33 -0.25 2.33 1.02 -1.26 -4.94 119.74 117.38 2x4s s LYS 48 Ca -0.13 -0.68 -0.02 0.00 0.02 0.00 0.00 55.97 55.16 2x4s s LYS 48 Cb 0.05 -4.59 0.13 0.00 -0.52 0.00 0.00 37.83 32.89 2x4s s LYS 48 CO 0.90 -2.10 0.32 0.08 -0.92 0.00 0.00 175.35 173.62 2x4s s VAL 49 N 5.09 -0.48 0.94 3.17 1.01 -1.26 -4.77 120.40 124.10 2x4s s VAL 49 Ca 0.37 -0.20 -0.15 0.00 0.00 0.00 0.00 61.98 61.99 2x4s s VAL 49 Cb -0.07 -0.83 0.18 0.00 0.00 0.00 0.00 36.38 35.66 2x4s s VAL 49 CO 0.05 -0.24 1.29 -1.61 0.00 0.00 0.00 175.10 174.59 2x4s s GLU 50 N 2.44 0.82 0.16 2.72 2.02 -0.94 -4.90 118.70 121.00 2x4s s GLU 50 Ca 0.10 -0.31 -0.20 0.00 0.02 0.00 0.00 54.97 54.58 2x4s s GLU 50 Cb -0.15 -1.86 0.05 0.00 0.10 0.00 0.00 34.13 32.28 2x4s s GLU 50 CO -0.20 -2.31 0.53 -3.38 0.02 0.00 0.00 175.26 169.91 2x4s s HIS 51 N -3.82 -0.36 0.80 1.61 -3.43 -1.26 -2.34 115.29 106.50 2x4s s HIS 51 Ca 0.72 0.09 -0.11 0.00 -0.80 0.00 0.00 55.06 54.96 2x4s s HIS 51 Cb -0.05 0.44 0.10 0.00 -1.43 0.00 0.00 32.58 31.64 2x4s s HIS 51 CO 0.52 -0.82 1.15 -1.54 -2.00 0.00 0.00 174.74 172.05 2x4s s SER 52 N -2.79 4.34 0.24 7.38 1.04 0.54 -4.99 113.70 119.46 2x4s s SER 52 Ca 0.03 0.55 -0.28 0.00 0.48 0.00 0.00 55.95 56.73 2x4s s SER 52 Cb -0.00 -1.00 -0.09 0.00 0.10 0.00 0.00 66.02 65.03 2x4s s SER 52 CO -0.11 -1.97 0.91 -1.81 0.98 0.00 0.00 173.24 171.24 2x4s s ASP 53 N -4.62 7.53 0.38 7.02 1.01 -1.26 -4.76 116.67 121.97 2x4s s ASP 53 Ca 0.64 1.86 -0.26 0.00 0.71 0.00 0.00 52.55 55.50 2x4s s ASP 53 Cb -0.09 -2.58 -0.11 0.00 1.01 0.00 0.00 42.92 41.14 2x4s s ASP 53 CO 0.48 0.12 1.18 -0.11 0.21 0.00 0.00 175.17 177.06 2x4s n LEU 54 N 1.31 3.29 -3.89 1.23 7.94 -1.26 -4.89 117.00 120.73 2x4s n LEU 54 Ca -0.02 1.13 -0.08 0.00 -1.11 0.00 0.00 56.01 55.93 2x4s n LEU 54 Cb 0.48 -1.44 -0.02 0.00 0.53 0.00 0.00 43.42 42.98 2x4s n LEU 54 CO 0.48 -0.88 0.41 -0.55 -1.11 0.00 0.00 177.39 175.74 2x4s s SER 55 N -0.52 -0.12 0.25 1.96 0.15 -1.21 -5.04 113.70 109.17 2x4s s SER 55 Ca 0.59 -0.82 0.02 0.00 0.70 0.00 0.00 55.95 56.44 2x4s s SER 55 Cb -0.56 0.72 -0.04 0.00 -1.71 0.00 0.00 66.02 64.44 2x4s s SER 55 CO 0.59 -1.38 0.18 0.72 1.20 0.00 0.00 173.24 174.56 2x4s s PHE 56 N -3.57 1.39 0.00 3.44 -0.12 -1.26 -1.07 117.98 116.79 2x4s s PHE 56 Ca 0.15 -1.48 0.00 0.00 -0.05 0.00 0.00 56.93 55.55 2x4s s PHE 56 Cb -0.05 -0.62 0.00 0.00 -0.63 0.00 0.00 43.02 41.72 2x4s s PHE 56 CO 0.09 -0.72 0.00 0.43 -0.05 0.00 0.00 175.22 174.97 2x4s n SER 57 N -0.74 0.00 0.15 1.98 7.64 -0.14 -4.91 113.62 117.59 2x4s n SER 57 Ca 0.04 -0.23 0.13 0.00 1.01 0.00 0.00 58.87 59.82 2x4s n SER 57 Cb 0.65 0.00 0.39 0.00 -1.01 0.00 0.00 64.21 64.24 2x4s n SER 57 CO 0.00 0.00 0.00 0.50 -3.01 0.00 0.00 175.04 172.53 2x4s h LYS 58 N 0.00 0.00 -0.41 1.43 3.64 -2.03 -2.86 116.57 116.34 2x4s h LYS 58 Ca 0.00 0.00 0.00 0.00 -1.27 0.00 0.00 60.65 59.38 2x4s h LYS 58 Cb 0.00 0.00 0.00 0.00 -0.41 0.00 0.00 32.23 31.82 2x4s h LYS 58 CO 0.00 0.00 0.00 -0.40 -2.27 0.00 0.00 179.45 176.78 2x4s n ASP 59 N -2.52 3.37 0.00 4.20 5.75 -1.26 -4.95 116.55 121.14 2x4s n ASP 59 Ca 0.04 -1.98 0.00 0.00 -0.01 0.00 0.00 54.79 52.84 2x4s n ASP 59 Cb 0.41 -0.26 0.00 0.00 -1.03 0.00 0.00 41.12 40.24 2x4s n ASP 59 CO 0.00 0.00 0.00 0.79 -0.11 0.00 0.00 177.20 177.88 2x4s n TRP 60 N 1.42 0.00 -1.49 2.11 7.02 -1.08 -5.00 117.44 120.41 2x4s n TRP 60 Ca 0.20 0.00 -0.37 0.00 -1.02 0.00 0.00 57.50 56.31 2x4s n TRP 60 Cb 0.59 -0.04 0.07 0.00 -2.42 0.00 0.00 31.31 29.51 2x4s n TRP 60 CO 0.00 0.00 0.00 -1.13 -2.02 0.00 0.00 177.69 174.54 2x4s n SER 61 N 0.00 0.56 -4.94 -0.99 3.41 -1.26 -4.48 113.62 105.91 2x4s n SER 61 Ca 0.00 0.73 -0.24 0.00 -0.26 0.00 0.00 58.87 59.10 2x4s n SER 61 Cb 0.00 -1.39 -0.00 0.00 -0.26 0.00 0.00 64.21 62.56 2x4s n SER 61 CO 0.00 0.00 0.00 -0.36 -0.16 0.00 0.00 175.04 174.52 2x4s s PHE 62 N -1.66 3.40 -0.03 7.33 0.08 -0.06 -0.97 117.98 126.07 2x4s s PHE 62 Ca 0.75 0.35 -0.13 0.00 0.12 0.00 0.00 56.93 58.02 2x4s s PHE 62 Cb -0.38 -2.09 0.02 0.00 -0.57 0.00 0.00 43.02 40.00 2x4s s PHE 62 CO 0.48 -0.10 0.29 1.52 -0.10 0.00 0.00 175.22 177.31 2x4s s TYR 63 N -2.45 -0.18 -0.12 0.36 -0.85 -0.23 -1.21 117.35 112.67 2x4s s TYR 63 Ca 0.44 0.32 -0.09 0.00 -0.52 0.00 0.00 57.07 57.22 2x4s s TYR 63 Cb -0.10 0.08 0.04 0.00 0.38 0.00 0.00 41.96 42.36 2x4s s TYR 63 CO 0.38 -0.34 0.30 -0.51 -1.52 0.00 0.00 175.55 173.86 2x4s s LEU 64 N -1.07 0.58 -0.22 -3.49 1.43 0.21 -3.30 118.68 112.82 2x4s s LEU 64 Ca -0.11 0.62 -0.10 0.00 -1.03 0.00 0.00 54.13 53.52 2x4s s LEU 64 Cb -0.05 0.99 -0.05 0.00 0.03 0.00 0.00 46.19 47.11 2x4s s LEU 64 CO 0.03 -0.14 0.13 -0.22 0.23 0.00 0.00 176.35 176.38 2x4s s LEU 65 N 0.68 4.01 -0.18 1.79 2.96 -1.26 -1.22 118.68 125.46 2x4s s LEU 65 Ca -0.04 0.09 -0.03 0.00 -0.22 0.00 0.00 54.13 53.93 2x4s s LEU 65 Cb -0.06 -2.06 -0.02 0.00 0.50 0.00 0.00 46.19 44.56 2x4s s LEU 65 CO -0.04 0.09 -0.05 -0.31 -1.32 0.00 0.00 176.35 174.72 2x4s s TYR 66 N 0.88 2.96 0.07 5.38 2.02 0.21 -0.34 117.35 128.53 2x4s s TYR 66 Ca 0.06 -0.58 -0.05 0.00 -0.37 0.00 0.00 57.07 56.13 2x4s s TYR 66 Cb -0.13 -2.00 -0.02 0.00 -0.40 0.00 0.00 41.96 39.41 2x4s s TYR 66 CO 0.03 -0.26 0.10 1.52 -1.57 0.00 0.00 175.55 175.37 2x4s s TYR 67 N 0.80 0.30 -0.21 2.71 -0.85 -0.99 0.27 117.35 119.38 2x4s s TYR 67 Ca -0.02 -0.76 -0.21 0.00 -0.52 0.00 0.00 57.07 55.56 2x4s s TYR 67 Cb -0.15 -0.19 0.06 0.00 0.38 0.00 0.00 41.96 42.06 2x4s s TYR 67 CO 0.02 -0.47 0.59 -0.08 -1.52 0.00 0.00 175.55 174.09 2x4s s THR 68 N -3.78 0.00 0.40 -3.49 -1.32 -0.92 -2.22 115.64 104.30 2x4s s THR 68 Ca 0.05 -0.01 -0.27 0.00 -1.21 0.00 0.00 61.69 60.25 2x4s s THR 68 Cb 0.06 -0.83 -0.09 0.00 -1.51 0.00 0.00 72.50 70.13 2x4s s THR 68 CO -0.10 -0.01 1.37 -0.70 -2.21 0.00 0.00 174.62 172.97 2x4s s GLU 69 N 0.19 4.00 0.18 7.08 2.12 -1.26 -0.62 118.70 130.40 2x4s s GLU 69 Ca -0.01 2.30 -0.23 0.00 0.36 0.00 0.00 54.97 57.39 2x4s s GLU 69 Cb -0.04 -2.83 0.06 0.00 0.26 0.00 0.00 34.13 31.57 2x4s s GLU 69 CO 0.01 -0.52 0.73 -0.59 -0.54 0.00 0.00 175.26 174.35 2x4s s PHE 70 N -1.20 -0.34 -0.16 5.30 -0.00 0.15 -4.84 117.98 116.89 2x4s s PHE 70 Ca 0.56 0.03 -0.01 0.00 -0.00 0.00 0.00 56.93 57.51 2x4s s PHE 70 Cb -0.41 0.62 0.04 0.00 -0.00 0.00 0.00 43.02 43.27 2x4s s PHE 70 CO 0.54 -0.95 -0.04 0.99 -0.00 0.00 0.00 175.22 175.76 2x4s s THR 71 N -3.67 1.03 0.40 -4.49 2.01 -1.26 -0.33 115.64 109.33 2x4s s THR 71 Ca 0.07 -0.57 -0.26 0.00 0.31 0.00 0.00 61.69 61.24 2x4s s THR 71 Cb -0.03 -1.22 -0.09 0.00 0.01 0.00 0.00 72.50 71.18 2x4s s THR 71 CO -0.03 0.12 1.26 -2.84 -0.69 0.00 0.00 174.62 172.44 2x4s s PRO 72 N 1.67 4.00 0.35 4.92 0.02 -1.26 -4.79 135.00 139.90 2x4s s PRO 72 Ca 0.01 2.07 0.03 0.00 0.02 0.00 0.00 61.00 63.13 2x4s s PRO 72 Cb -0.15 -2.74 -0.04 0.00 0.02 0.00 0.00 34.50 31.59 2x4s s PRO 72 CO -0.08 -0.44 0.11 0.95 -0.33 0.00 0.00 177.00 177.22 2x4s s THR 73 N -1.30 0.69 -0.53 0.99 -4.23 -1.26 -1.16 115.64 108.83 2x4s s THR 73 Ca 0.57 -2.00 0.25 0.00 -1.18 0.00 0.00 61.69 59.33 2x4s s THR 73 Cb -0.36 -2.53 0.28 0.00 1.34 0.00 0.00 72.50 71.23 2x4s s THR 73 CO 0.46 0.00 1.75 -0.08 -0.54 0.00 0.00 174.62 176.21 2x4s h GLU 74 N 2.02 0.00 0.00 3.99 4.81 -1.98 -3.34 114.58 120.09 2x4s h GLU 74 Ca -0.37 0.00 0.00 0.00 -0.13 0.00 0.00 59.36 58.86 2x4s h GLU 74 Cb 1.26 0.00 0.00 0.00 0.63 0.00 0.00 28.75 30.64 2x4s h GLU 74 CO 0.59 0.00 -0.92 1.63 -0.73 0.00 0.00 179.01 179.59 2x4s n LYS 75 N -2.34 1.22 -1.90 1.92 5.02 -1.26 -5.02 118.16 115.80 2x4s n LYS 75 Ca 0.03 0.00 -0.42 0.00 -2.02 0.00 0.00 58.31 55.90 2x4s n LYS 75 Cb 0.32 -0.96 -0.03 0.00 -0.02 0.00 0.00 35.03 34.34 2x4s n LYS 75 CO 0.00 0.00 0.00 -0.51 -0.52 0.00 0.00 177.40 176.37 2x4s s ASP 76 N -2.07 6.55 -0.21 4.39 1.01 -1.25 -5.01 116.67 120.07 2x4s s ASP 76 Ca 0.00 2.69 -0.06 0.00 0.71 0.00 0.00 52.55 55.88 2x4s s ASP 76 Cb 0.00 -2.60 -0.03 0.00 1.01 0.00 0.00 42.92 41.30 2x4s s ASP 76 CO 0.00 -0.84 0.04 -1.61 0.21 0.00 0.00 175.17 172.97 2x4s s GLU 77 N 0.82 3.72 -0.03 8.23 2.02 -1.26 -4.82 118.70 127.38 2x4s s GLU 77 Ca 0.69 -0.46 0.02 0.00 0.02 0.00 0.00 54.97 55.24 2x4s s GLU 77 Cb -0.45 -3.21 -0.03 0.00 0.10 0.00 0.00 34.13 30.54 2x4s s GLU 77 CO 0.34 0.01 -0.05 0.71 0.02 0.00 0.00 175.26 176.29 2x4s s TYR 78 N 1.06 2.95 0.24 1.61 2.02 -1.26 0.30 117.35 124.28 2x4s s TYR 78 Ca 0.03 0.02 0.01 0.00 -0.37 0.00 0.00 57.07 56.76 2x4s s TYR 78 Cb -0.14 -1.66 -0.03 0.00 -0.40 0.00 0.00 41.96 39.72 2x4s s TYR 78 CO 0.03 0.38 0.20 0.00 -1.57 0.00 0.00 175.55 174.59 2x4s s ALA 79 N -0.94 1.27 -0.05 3.71 0.00 -0.77 0.59 121.76 125.57 2x4s s ALA 79 Ca 0.16 -1.76 0.00 0.00 0.00 0.00 0.00 51.96 50.36 2x4s s ALA 79 Cb -0.11 1.39 0.02 0.00 0.00 0.00 0.00 23.12 24.42 2x4s s ALA 79 CO 0.06 -0.63 -0.02 0.00 0.00 0.00 0.00 175.76 175.16 2x4s s ARG 81 N 1.26 3.75 -0.08 0.00 3.52 0.44 -1.93 118.95 125.91 2x4s s ARG 81 Ca -0.06 -0.44 0.02 0.00 -0.13 0.00 0.00 55.73 55.12 2x4s s ARG 81 Cb -0.14 -3.24 0.01 0.00 -1.56 0.00 0.00 34.95 30.03 2x4s s ARG 81 CO -0.02 0.00 -0.14 0.08 -0.81 0.00 0.00 175.30 174.41 2x4s s VAL 82 N 1.09 1.33 -0.02 7.11 1.01 -0.84 0.11 120.40 130.18 2x4s s VAL 82 Ca 0.04 -0.58 0.07 0.00 0.00 0.00 0.00 61.98 61.51 2x4s s VAL 82 Cb -0.14 -1.21 -0.02 0.00 0.00 0.00 0.00 36.38 35.01 2x4s s VAL 82 CO 0.03 0.40 -0.23 0.21 0.00 0.00 0.00 175.10 175.51 2x4s s ASN 83 N 0.74 3.33 0.13 3.32 3.84 0.12 -1.01 114.94 125.40 2x4s s ASN 83 Ca -0.13 -0.40 -0.10 0.00 0.21 0.00 0.00 52.86 52.44 2x4s s ASN 83 Cb -0.16 -0.48 0.00 0.00 -0.55 0.00 0.00 41.25 40.07 2x4s s ASN 83 CO 0.03 0.32 0.26 -2.28 -2.79 0.00 0.00 177.10 172.64 2x4s s HIS 84 N -0.66 0.20 0.26 0.43 5.65 -1.26 -0.42 115.29 119.49 2x4s s HIS 84 Ca 0.11 -0.59 -0.03 0.00 0.25 0.00 0.00 55.06 54.80 2x4s s HIS 84 Cb -0.10 -0.01 0.43 0.00 -1.18 0.00 0.00 32.58 31.72 2x4s s HIS 84 CO -0.00 -0.64 1.83 -0.24 -0.65 0.00 0.00 174.74 175.03 2x4s h VAL 85 N 2.61 0.94 0.00 0.89 3.04 -1.94 -0.06 116.25 121.74 2x4s h VAL 85 Ca -0.33 -0.31 0.00 0.00 -1.01 0.00 0.00 66.70 65.05 2x4s h VAL 85 Cb 1.22 -0.03 0.00 0.00 -2.01 0.00 0.00 31.29 30.46 2x4s h VAL 85 CO 0.52 0.16 0.00 0.35 -1.01 0.00 0.00 177.57 177.59 2x4s n THR 86 N -4.68 0.72 -3.56 3.17 -2.24 -1.26 -4.55 114.28 101.88 2x4s n THR 86 Ca 0.15 0.18 -0.41 0.00 -2.27 0.00 0.00 64.05 61.70 2x4s n THR 86 Cb 0.28 -1.03 -0.10 0.00 -2.10 0.00 0.00 70.33 67.38 2x4s n THR 86 CO 0.00 0.00 0.00 -0.76 -0.57 0.00 0.00 175.07 173.74 2x4s s LEU 87 N -2.51 5.01 0.25 3.22 1.43 -0.04 -4.92 118.68 121.12 2x4s s LEU 87 Ca 0.09 -1.19 0.09 0.00 -1.03 0.00 0.00 54.13 52.09 2x4s s LEU 87 Cb 0.06 -2.05 0.47 0.00 0.03 0.00 0.00 46.19 44.71 2x4s s LEU 87 CO 0.14 -0.48 1.12 -1.54 0.23 0.00 0.00 176.35 175.82 2x4s n SER 88 N 5.02 0.23 0.00 2.29 3.41 -1.26 -4.59 113.62 118.71 2x4s n SER 88 Ca -0.11 0.46 0.00 0.00 -0.26 0.00 0.00 58.87 58.95 2x4s n SER 88 Cb 0.45 -0.40 0.00 0.00 -0.26 0.00 0.00 64.21 64.00 2x4s n SER 88 CO 0.00 0.00 0.00 0.00 -0.16 0.00 0.00 175.04 174.88 2x4s n GLN 89 N -1.84 0.00 -1.47 4.33 10.64 -1.26 -5.15 117.38 122.64 2x4s n GLN 89 Ca -0.01 0.00 -0.41 0.00 -1.83 0.00 0.00 57.00 54.75 2x4s n GLN 89 Cb 0.34 0.00 0.01 0.00 -0.86 0.00 0.00 30.24 29.73 2x4s n GLN 89 CO 0.00 0.00 0.00 -2.30 -1.83 0.00 0.00 177.06 172.93 2x4s n PRO 90 N -0.06 0.62 -4.51 2.61 -0.02 -1.26 -4.94 135.00 127.44 2x4s n PRO 90 Ca 0.00 0.23 -0.34 0.00 -2.02 0.00 0.00 63.50 61.37 2x4s n PRO 90 Cb 0.00 -1.56 -0.11 0.00 -0.02 0.00 0.00 33.50 31.80 2x4s n PRO 90 CO 0.00 0.00 0.00 0.21 1.98 0.00 0.00 175.50 177.69 2x4s s LYS 91 N -1.66 3.04 -0.26 -0.52 2.20 -0.18 -4.95 119.74 117.42 2x4s s LYS 91 Ca 0.64 -0.51 -0.03 0.00 -0.36 0.00 0.00 55.97 55.71 2x4s s LYS 91 Cb -0.58 -2.72 0.02 0.00 -1.51 0.00 0.00 37.83 33.04 2x4s s LYS 91 CO 0.58 0.56 -0.04 0.42 -0.36 0.00 0.00 175.35 176.51 2x4s s ILE 92 N -0.52 3.08 -0.29 5.43 1.01 -1.26 -2.00 121.20 126.65 2x4s s ILE 92 Ca 0.08 -0.95 -0.04 0.00 0.00 0.00 0.00 60.65 59.74 2x4s s ILE 92 Cb -0.12 -2.57 0.03 0.00 0.01 0.00 0.00 42.46 39.82 2x4s s ILE 92 CO 0.02 0.18 0.02 -0.69 0.00 0.00 0.00 174.94 174.47 2x4s s VAL 93 N 1.36 3.29 0.39 2.92 1.01 -0.81 -4.95 120.40 123.61 2x4s s VAL 93 Ca 0.01 -1.11 -0.25 0.00 0.00 0.00 0.00 61.98 60.63 2x4s s VAL 93 Cb -0.17 -2.79 -0.09 0.00 0.00 0.00 0.00 36.38 33.33 2x4s s VAL 93 CO -0.03 -0.00 1.08 -0.54 0.00 0.00 0.00 175.10 175.60 2x4s s LYS 94 N 1.35 4.19 -0.05 2.72 1.02 -1.26 -0.18 119.74 127.52 2x4s s LYS 94 Ca -0.02 1.61 -0.30 0.00 0.02 0.00 0.00 55.97 57.29 2x4s s LYS 94 Cb -0.18 -2.64 -0.03 0.00 -0.52 0.00 0.00 37.83 34.46 2x4s s LYS 94 CO -0.01 -0.14 1.16 -0.46 -0.92 0.00 0.00 175.35 174.98 2x4s s TRP 95 N -1.55 3.28 -0.19 3.18 -0.00 0.20 -4.88 118.94 118.98 2x4s s TRP 95 Ca 0.56 1.29 -0.07 0.00 -0.00 0.00 0.00 56.10 57.89 2x4s s TRP 95 Cb -0.25 -3.38 -0.04 0.00 -0.00 0.00 0.00 33.47 29.81 2x4s s TRP 95 CO 0.31 -1.11 0.05 0.34 -0.00 0.00 0.00 176.95 176.55 2x4s s ASP 96 N 1.37 5.40 0.21 5.86 -1.08 -1.26 -4.77 116.67 122.40 2x4s s ASP 96 Ca 0.55 -0.01 -0.11 0.00 -0.52 0.00 0.00 52.55 52.45 2x4s s ASP 96 Cb -0.24 -1.93 0.27 0.00 -1.46 0.00 0.00 42.92 39.56 2x4s s ASP 96 CO 0.22 0.13 1.68 0.03 0.52 0.00 0.00 175.17 177.75 2x4s h ARG 97 N 7.03 0.14 -0.02 4.34 3.08 -1.95 -3.47 114.38 123.54 2x4s h ARG 97 Ca -0.36 -0.01 0.00 0.00 0.07 0.00 0.00 59.98 59.68 2x4s h ARG 97 Cb 1.17 -0.03 0.00 0.00 0.08 0.00 0.00 29.97 31.19 2x4s h ARG 97 CO 0.66 0.09 0.00 -3.47 -1.07 0.00 0.00 179.97 176.18