#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 -0.02 -0.09 0.38 -0.21 -1.26 -4.45 119.66 114.01 2x4s s GLN 2 Ca 0.00 0.19 -0.02 0.00 0.02 0.00 0.00 55.36 55.55 2x4s s GLN 2 Cb 0.00 -0.21 0.03 0.00 1.00 0.00 0.00 33.01 33.83 2x4s s GLN 2 CO 0.00 -0.15 0.00 1.03 -2.12 0.00 0.00 175.29 174.06 2x4s s ARG 3 N 0.96 0.63 0.54 2.91 0.52 -0.40 -4.92 118.95 119.19 2x4s s ARG 3 Ca -0.08 0.04 -0.22 0.00 -0.52 0.00 0.00 55.73 54.95 2x4s s ARG 3 Cb -0.11 -1.12 -0.05 0.00 0.52 0.00 0.00 34.95 34.18 2x4s s ARG 3 CO -0.03 -0.34 1.32 0.99 0.02 0.00 0.00 175.30 177.26 2x4s s THR 4 N 1.96 2.25 0.20 0.02 2.01 -1.26 -1.80 115.64 119.02 2x4s s THR 4 Ca 0.04 0.18 -0.30 0.00 0.31 0.00 0.00 61.69 61.93 2x4s s THR 4 Cb -0.13 -3.09 -0.09 0.00 0.01 0.00 0.00 72.50 69.20 2x4s s THR 4 CO -0.06 -0.00 1.34 -2.84 -0.69 0.00 0.00 174.62 172.37 2x4s s PRO 5 N -2.90 4.36 0.56 4.92 0.02 -1.26 -4.32 135.00 136.38 2x4s s PRO 5 Ca 0.71 2.11 -0.11 0.00 0.02 0.00 0.00 61.00 63.72 2x4s s PRO 5 Cb -0.38 -3.18 -0.05 0.00 0.02 0.00 0.00 34.50 30.91 2x4s s PRO 5 CO 0.45 -0.30 0.96 0.15 -0.33 0.00 0.00 177.00 177.94 2x4s s LYS 6 N -0.09 3.67 -0.16 5.54 1.02 0.15 -4.89 119.74 124.98 2x4s s LYS 6 Ca 0.58 0.68 -0.07 0.00 0.02 0.00 0.00 55.97 57.17 2x4s s LYS 6 Cb -0.38 -2.16 0.06 0.00 -0.52 0.00 0.00 37.83 34.83 2x4s s LYS 6 CO 0.39 -0.41 0.36 0.42 -0.92 0.00 0.00 175.35 175.19 2x4s s ILE 7 N -2.94 -0.19 -0.10 2.17 1.01 -1.26 -1.78 121.20 118.11 2x4s s ILE 7 Ca 0.54 0.14 -0.00 0.00 0.00 0.00 0.00 60.65 61.33 2x4s s ILE 7 Cb -0.11 -0.55 0.02 0.00 0.01 0.00 0.00 42.46 41.83 2x4s s ILE 7 CO 0.46 0.06 -0.07 -1.10 0.00 0.00 0.00 174.94 174.29 2x4s s GLN 8 N 1.72 1.41 -0.21 2.79 -0.21 -0.44 -4.97 119.66 119.74 2x4s s GLN 8 Ca -0.07 -0.21 -0.10 0.00 0.02 0.00 0.00 55.36 55.00 2x4s s GLN 8 Cb -0.10 -1.48 -0.05 0.00 1.00 0.00 0.00 33.01 32.38 2x4s s GLN 8 CO -0.11 -0.25 0.12 0.08 -2.12 0.00 0.00 175.29 173.01 2x4s s VAL 9 N 1.66 5.25 0.13 1.09 1.01 -1.26 -0.56 120.40 127.71 2x4s s VAL 9 Ca 0.03 0.13 -0.25 0.00 0.00 0.00 0.00 61.98 61.90 2x4s s VAL 9 Cb -0.13 -3.41 0.08 0.00 0.00 0.00 0.00 36.38 32.92 2x4s s VAL 9 CO -0.07 0.41 1.04 -0.72 0.00 0.00 0.00 175.10 175.77 2x4s s TYR 10 N 0.59 -0.06 0.05 5.22 -0.85 -0.89 -4.24 117.35 117.17 2x4s s TYR 10 Ca 0.07 -0.24 0.03 0.00 -0.52 0.00 0.00 57.07 56.41 2x4s s TYR 10 Cb -0.12 0.64 -0.04 0.00 0.38 0.00 0.00 41.96 42.82 2x4s s TYR 10 CO 0.00 -0.75 0.04 -1.54 -1.52 0.00 0.00 175.55 171.78 2x4s s SER 11 N -3.09 5.34 0.21 -0.18 1.04 -1.26 0.44 113.70 116.20 2x4s s SER 11 Ca 0.15 -0.03 -0.10 0.00 0.48 0.00 0.00 55.95 56.46 2x4s s SER 11 Cb -0.01 -1.40 0.24 0.00 0.10 0.00 0.00 66.02 64.96 2x4s s SER 11 CO 0.02 0.21 1.78 -0.09 0.98 0.00 0.00 173.24 176.14 2x4s h ARG 12 N 3.65 0.55 -6.51 4.02 2.43 -1.71 -3.42 114.38 113.39 2x4s h ARG 12 Ca -0.48 -0.03 -0.64 0.00 -0.81 0.00 0.00 59.98 58.02 2x4s h ARG 12 Cb 1.17 -0.12 -0.17 0.00 -0.42 0.00 0.00 29.97 30.43 2x4s h ARG 12 CO 0.62 0.37 -0.79 -1.01 -1.51 0.00 0.00 179.97 177.65 2x4s s HIS 13 N -6.10 2.38 0.17 2.20 3.76 -1.26 -5.03 115.29 111.42 2x4s s HIS 13 Ca -0.13 -0.32 -0.33 0.00 -0.15 0.00 0.00 55.06 54.13 2x4s s HIS 13 Cb 0.16 -1.15 -0.16 0.00 1.11 0.00 0.00 32.58 32.54 2x4s s HIS 13 CO 0.75 0.54 1.18 -2.30 -0.85 0.00 0.00 174.74 174.06 2x4s n PRO 14 N 0.06 1.20 -2.49 8.40 -0.02 -1.26 -4.83 135.00 136.06 2x4s n PRO 14 Ca -0.11 0.43 -0.43 0.00 -2.02 0.00 0.00 63.50 61.37 2x4s n PRO 14 Cb 0.56 -1.94 -0.02 0.00 -0.02 0.00 0.00 33.50 32.09 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 -0.16 3.60 -0.25 3.55 0.00 -1.26 -5.00 121.76 122.24 2x4s s ALA 15 Ca 0.73 0.29 0.02 0.00 0.00 0.00 0.00 51.96 53.01 2x4s s ALA 15 Cb -0.85 -3.64 0.05 0.00 0.00 0.00 0.00 23.12 18.69 2x4s s ALA 15 CO 0.52 -1.28 -0.12 -1.21 0.00 0.00 0.00 175.76 173.67 2x4s s GLU 16 N 3.57 2.42 0.17 0.00 2.02 -1.26 -5.07 118.70 120.56 2x4s s GLU 16 Ca 0.52 -1.23 -0.32 0.00 0.02 0.00 0.00 54.97 53.96 2x4s s GLU 16 Cb -0.19 -2.85 -0.16 0.00 0.10 0.00 0.00 34.13 31.03 2x4s s GLU 16 CO 0.14 -0.50 1.01 0.09 0.02 0.00 0.00 175.26 176.03 2x4s n ASN 17 N 4.49 0.69 0.00 -0.19 3.02 -1.26 -0.47 115.26 121.54 2x4s n ASN 17 Ca -0.15 1.15 0.00 0.00 -0.03 0.00 0.00 54.58 55.54 2x4s n ASN 17 Cb 0.44 -1.14 0.00 0.00 -0.61 0.00 0.00 39.78 38.47 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 1.83 2.72 3.43 7.41 0.00 -0.39 -4.99 105.19 115.20 2x4s n GLY 18 Ca 0.15 0.00 -0.35 0.00 0.00 0.00 0.00 46.02 45.82 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 -0.15 3.60 0.51 1.61 1.02 0.38 -5.00 119.74 121.70 2x4s s LYS 19 Ca 0.00 -0.52 -0.22 0.00 0.02 0.00 0.00 55.97 55.25 2x4s s LYS 19 Cb 0.00 -3.14 -0.07 0.00 -0.52 0.00 0.00 37.83 34.09 2x4s s LYS 19 CO 0.00 -0.07 1.11 -1.13 -0.92 0.00 0.00 175.35 174.34 2x4s n SER 20 N 4.51 1.62 -0.91 2.83 3.41 -1.26 -4.22 113.62 119.61 2x4s n SER 20 Ca -0.17 0.96 0.00 0.00 -0.26 0.00 0.00 58.87 59.40 2x4s n SER 20 Cb 0.52 -1.44 0.00 0.00 -0.26 0.00 0.00 64.21 63.03 2x4s n SER 20 CO 0.00 0.00 0.00 -3.20 -0.16 0.00 0.00 175.04 171.68 2x4s n ASN 21 N -0.26 0.00 -4.20 4.04 2.85 0.37 -4.96 115.26 113.10 2x4s n ASN 21 Ca 0.10 -0.91 -0.29 0.00 -0.11 0.00 0.00 54.58 53.37 2x4s n ASN 21 Cb 0.43 0.00 -0.16 0.00 1.24 0.00 0.00 39.78 41.29 2x4s n ASN 21 CO 0.00 0.00 0.00 -0.36 -2.11 0.00 0.00 177.26 174.79 2x4s s PHE 22 N -4.42 2.07 -0.37 1.20 0.08 -1.26 -1.54 117.98 113.73 2x4s s PHE 22 Ca 0.00 -0.62 -0.15 0.00 0.12 0.00 0.00 56.93 56.28 2x4s s PHE 22 Cb 0.00 -1.38 0.00 0.00 -0.57 0.00 0.00 43.02 41.07 2x4s s PHE 22 CO 0.00 -0.20 0.32 -1.17 -0.10 0.00 0.00 175.22 174.07 2x4s s LEU 23 N -0.03 4.71 0.17 -0.37 2.96 0.18 -1.67 118.68 124.65 2x4s s LEU 23 Ca -0.05 -0.54 -0.06 0.00 -0.22 0.00 0.00 54.13 53.26 2x4s s LEU 23 Cb -0.13 -2.24 -0.06 0.00 0.50 0.00 0.00 46.19 44.27 2x4s s LEU 23 CO 0.03 -0.38 0.43 0.20 -1.32 0.00 0.00 176.35 175.32 2x4s s ASN 24 N 1.73 6.52 -0.25 3.68 0.01 0.17 -2.10 114.94 124.70 2x4s s ASN 24 Ca 0.08 0.67 -0.04 0.00 -0.71 0.00 0.00 52.86 52.87 2x4s s ASN 24 Cb -0.18 -2.12 0.09 0.00 0.41 0.00 0.00 41.25 39.45 2x4s s ASN 24 CO 0.11 0.00 0.11 0.00 -1.51 0.00 0.00 177.10 175.82 2x4s s TYR 26 N 2.06 3.24 -0.16 0.00 5.04 0.27 -1.44 117.35 126.37 2x4s s TYR 26 Ca 0.06 -0.72 -0.08 0.00 -2.44 0.00 0.00 57.07 53.90 2x4s s TYR 26 Cb -0.16 -2.78 -0.04 0.00 0.35 0.00 0.00 41.96 39.33 2x4s s TYR 26 CO -0.26 -0.66 0.10 0.14 -1.34 0.00 0.00 175.55 173.53 2x4s s VAL 27 N 1.66 5.15 0.26 3.14 -7.23 -0.68 -1.33 120.40 121.36 2x4s s VAL 27 Ca 0.05 0.09 -0.14 0.00 -1.81 0.00 0.00 61.98 60.16 2x4s s VAL 27 Cb -0.21 -3.29 0.00 0.00 0.56 0.00 0.00 36.38 33.44 2x4s s VAL 27 CO 0.09 0.51 0.52 -0.94 -0.31 0.00 0.00 175.10 174.97 2x4s s SER 28 N -0.15 -0.10 -1.19 4.85 1.04 -0.74 -1.11 113.70 116.30 2x4s s SER 28 Ca 0.09 -0.89 0.00 0.00 0.48 0.00 0.00 55.95 55.63 2x4s s SER 28 Cb -0.12 0.61 0.00 0.00 0.10 0.00 0.00 66.02 66.62 2x4s s SER 28 CO 0.01 -1.18 0.00 0.61 0.98 0.00 0.00 173.24 173.65 2x4s n GLY 29 N -0.40 -0.18 3.62 7.32 0.00 -0.65 0.33 105.19 115.23 2x4s n GLY 29 Ca -0.02 -0.30 -0.28 0.00 0.00 0.00 0.00 46.02 45.42 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 -2.69 2.77 -0.27 1.61 -0.71 -1.19 -4.32 117.98 113.17 2x4s s PHE 30 Ca 0.00 -0.16 -0.17 0.00 -1.04 0.00 0.00 56.93 55.57 2x4s s PHE 30 Cb 0.00 -1.38 0.08 0.00 -1.21 0.00 0.00 43.02 40.51 2x4s s PHE 30 CO 0.00 0.49 0.68 -1.58 -1.34 0.00 0.00 175.22 173.47 2x4s s HIS 31 N -1.57 -1.02 0.97 3.49 2.46 -0.74 -0.77 115.29 118.11 2x4s s HIS 31 Ca 0.25 2.07 -0.16 0.00 0.47 0.00 0.00 55.06 57.69 2x4s s HIS 31 Cb -0.10 0.58 0.24 0.00 -0.13 0.00 0.00 32.58 33.17 2x4s s HIS 31 CO 0.16 -0.50 0.97 -2.30 -2.47 0.00 0.00 174.74 170.60 2x4s n PRO 32 N 4.14 -2.32 0.21 2.88 -0.02 -1.26 -1.28 135.00 137.35 2x4s n PRO 32 Ca -0.19 -1.54 0.13 0.00 -2.02 0.00 0.00 63.50 59.88 2x4s n PRO 32 Cb 0.58 -1.31 0.33 0.00 -0.02 0.00 0.00 33.50 33.08 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 -2.17 0.00 -2.52 2.55 4.64 -1.99 -3.44 113.55 110.61 2x4s h SER 33 Ca -0.35 0.00 -0.56 0.00 -0.47 0.00 0.00 61.79 60.41 2x4s h SER 33 Cb 1.04 0.00 -0.01 0.00 -0.31 0.00 0.00 62.40 63.12 2x4s h SER 33 CO 0.23 0.00 1.22 -1.81 -0.87 0.00 0.00 176.83 175.61 2x4s s ASP 34 N -5.70 6.22 -0.07 4.97 1.01 -1.26 -4.95 116.67 116.89 2x4s s ASP 34 Ca 0.06 1.91 -0.12 0.00 0.71 0.00 0.00 52.55 55.12 2x4s s ASP 34 Cb 0.07 -2.53 0.03 0.00 1.01 0.00 0.00 42.92 41.50 2x4s s ASP 34 CO 0.62 -1.35 0.29 -0.51 0.21 0.00 0.00 175.17 174.43 2x4s s ILE 35 N 5.63 0.02 -0.28 0.77 2.07 -1.26 -4.68 121.20 123.47 2x4s s ILE 35 Ca 0.81 -0.20 -0.02 0.00 -1.41 0.00 0.00 60.65 59.83 2x4s s ILE 35 Cb -0.30 -0.48 0.04 0.00 0.13 0.00 0.00 42.46 41.84 2x4s s ILE 35 CO 0.33 -0.11 -0.02 -1.61 -1.91 0.00 0.00 174.94 171.62 2x4s s GLU 36 N -0.41 2.56 -0.03 3.50 2.02 -0.07 -4.98 118.70 121.28 2x4s s GLU 36 Ca -0.05 -1.18 0.07 0.00 0.02 0.00 0.00 54.97 53.83 2x4s s GLU 36 Cb -0.04 -3.13 -0.01 0.00 0.10 0.00 0.00 34.13 31.06 2x4s s GLU 36 CO 0.02 -0.55 -0.23 0.08 0.02 0.00 0.00 175.26 174.59 2x4s s VAL 37 N 1.28 1.87 -0.04 2.63 1.01 -1.26 0.02 120.40 125.91 2x4s s VAL 37 Ca -0.04 -0.99 -0.02 0.00 0.00 0.00 0.00 61.98 60.93 2x4s s VAL 37 Cb -0.19 -1.57 0.02 0.00 0.00 0.00 0.00 36.38 34.65 2x4s s VAL 37 CO -0.02 0.53 0.10 -1.81 0.00 0.00 0.00 175.10 173.90 2x4s s ASP 38 N -0.35 -0.07 -0.03 3.32 1.01 0.03 -4.98 116.67 115.61 2x4s s ASP 38 Ca 0.03 0.20 -0.17 0.00 0.71 0.00 0.00 52.55 53.32 2x4s s ASP 38 Cb -0.11 0.14 -0.05 0.00 1.01 0.00 0.00 42.92 43.90 2x4s s ASP 38 CO 0.01 -0.09 0.47 -0.76 0.21 0.00 0.00 175.17 175.01 2x4s s LEU 39 N 0.63 4.41 -0.01 1.23 1.43 -1.26 -0.14 118.68 124.98 2x4s s LEU 39 Ca -0.05 0.97 0.06 0.00 -1.03 0.00 0.00 54.13 54.08 2x4s s LEU 39 Cb -0.07 -2.69 -0.03 0.00 0.03 0.00 0.00 46.19 43.43 2x4s s LEU 39 CO -0.03 0.20 -0.19 -0.76 0.23 0.00 0.00 176.35 175.80 2x4s s LEU 40 N -0.46 2.53 -0.26 1.79 1.43 -0.32 -0.09 118.68 123.30 2x4s s LEU 40 Ca 0.26 -0.35 -0.03 0.00 -1.03 0.00 0.00 54.13 52.97 2x4s s LEU 40 Cb -0.17 -1.49 0.02 0.00 0.03 0.00 0.00 46.19 44.58 2x4s s LEU 40 CO 0.13 0.30 -0.02 -0.75 0.23 0.00 0.00 176.35 176.25 2x4s s LYS 41 N -0.98 2.97 -0.99 1.70 2.20 0.22 -2.38 119.74 122.48 2x4s s LYS 41 Ca 0.12 -0.90 -0.12 0.00 -0.36 0.00 0.00 55.97 54.71 2x4s s LYS 41 Cb -0.10 -3.10 -0.01 0.00 -1.51 0.00 0.00 37.83 33.10 2x4s s LYS 41 CO 0.02 -0.39 0.76 0.09 -0.36 0.00 0.00 175.35 175.47 2x4s n ASN 42 N 4.74 -5.95 -0.84 1.43 5.03 0.13 -1.31 115.26 118.48 2x4s n ASN 42 Ca -0.16 -0.77 -0.09 0.00 0.87 0.00 0.00 54.58 54.42 2x4s n ASN 42 Cb 0.48 -3.73 -0.04 0.00 -1.02 0.00 0.00 39.78 35.47 2x4s n ASN 42 CO 0.00 0.00 0.00 0.61 -1.83 0.00 0.00 177.26 176.04 2x4s n GLY 43 N -1.65 0.90 3.31 7.41 0.00 -1.26 -4.94 105.19 108.97 2x4s n GLY 43 Ca -0.11 0.00 -0.28 0.00 0.00 0.00 0.00 46.02 45.63 2x4s n GLY 43 CO 0.00 0.00 0.00 1.85 0.00 0.00 0.00 173.32 175.17 2x4s s GLU 44 N -2.62 1.63 -0.45 1.61 2.12 -0.43 -5.05 118.70 115.50 2x4s s GLU 44 Ca 0.00 -1.05 -0.29 0.00 0.36 0.00 0.00 54.97 53.99 2x4s s GLU 44 Cb 0.00 -1.79 0.02 0.00 0.26 0.00 0.00 34.13 32.61 2x4s s GLU 44 CO 0.00 0.46 1.32 0.50 -0.54 0.00 0.00 175.26 177.00 2x4s s ARG 45 N -1.24 3.59 0.11 4.30 3.52 -1.26 0.73 118.95 128.71 2x4s s ARG 45 Ca 0.10 0.75 -0.31 0.00 -0.13 0.00 0.00 55.73 56.14 2x4s s ARG 45 Cb -0.10 -4.00 -0.08 0.00 -1.56 0.00 0.00 34.95 29.21 2x4s s ARG 45 CO 0.02 -1.55 1.44 0.42 -0.81 0.00 0.00 175.30 174.82 2x4s s ILE 46 N 5.19 3.18 -0.18 4.11 1.01 0.87 -4.92 121.20 130.45 2x4s s ILE 46 Ca 0.56 0.82 -0.01 0.00 0.00 0.00 0.00 60.65 62.02 2x4s s ILE 46 Cb -0.11 -3.52 -0.22 0.00 0.01 0.00 0.00 42.46 38.62 2x4s s ILE 46 CO 0.32 0.05 0.11 -0.62 0.00 0.00 0.00 174.94 174.80 2x4s n GLU 47 N 4.17 0.70 -0.90 2.79 1.02 -1.26 -4.39 120.64 122.77 2x4s n GLU 47 Ca 0.12 0.20 -0.18 0.00 -0.02 0.00 0.00 57.16 57.29 2x4s n GLU 47 Cb 0.41 -1.62 -0.10 0.00 -0.02 0.00 0.00 31.44 30.11 2x4s n GLU 47 CO 0.00 0.00 0.00 1.63 1.18 0.00 0.00 177.13 179.94 2x4s n LYS 48 N -3.34 2.12 -3.93 3.49 5.02 -1.26 -4.86 118.16 115.40 2x4s n LYS 48 Ca -0.37 -1.20 -0.35 0.00 -2.02 0.00 0.00 58.31 54.37 2x4s n LYS 48 Cb 1.03 -2.17 -0.10 0.00 -0.02 0.00 0.00 35.03 33.77 2x4s n LYS 48 CO 0.00 0.00 0.00 0.08 -0.52 0.00 0.00 177.40 176.96 2x4s s VAL 49 N 1.85 4.85 0.43 -0.18 1.01 -1.26 -4.57 120.40 122.54 2x4s s VAL 49 Ca 0.55 -0.01 0.07 0.00 0.00 0.00 0.00 61.98 62.60 2x4s s VAL 49 Cb 0.22 -3.20 -0.03 0.00 0.00 0.00 0.00 36.38 33.37 2x4s s VAL 49 CO -0.02 0.44 0.30 -1.61 0.00 0.00 0.00 175.10 174.21 2x4s s GLU 50 N 0.54 2.36 0.09 2.72 2.02 -0.71 -4.96 118.70 120.75 2x4s s GLU 50 Ca 0.04 -1.74 -0.10 0.00 0.02 0.00 0.00 54.97 53.20 2x4s s GLU 50 Cb -0.13 -2.17 0.00 0.00 0.10 0.00 0.00 34.13 31.94 2x4s s GLU 50 CO 0.01 -0.22 0.22 -3.38 0.02 0.00 0.00 175.26 171.91 2x4s s HIS 51 N -2.57 0.10 0.00 1.61 -3.43 -1.26 -1.49 115.29 108.25 2x4s s HIS 51 Ca 0.43 -0.50 0.00 0.00 -0.80 0.00 0.00 55.06 54.19 2x4s s HIS 51 Cb -0.00 -0.01 0.00 0.00 -1.43 0.00 0.00 32.58 31.14 2x4s s HIS 51 CO 0.25 -0.56 0.00 -1.13 -2.00 0.00 0.00 174.74 171.30 2x4s n SER 52 N -0.05 -0.51 -4.77 7.38 3.41 0.04 -4.99 113.62 114.13 2x4s n SER 52 Ca -0.15 -0.56 -0.36 0.00 -0.26 0.00 0.00 58.87 57.54 2x4s n SER 52 Cb 0.62 0.00 -0.08 0.00 -0.26 0.00 0.00 64.21 64.50 2x4s n SER 52 CO 0.00 0.00 0.00 -1.81 -0.16 0.00 0.00 175.04 173.07 2x4s s ASP 53 N -1.31 6.11 -0.07 4.04 1.01 -1.26 -4.85 116.67 120.33 2x4s s ASP 53 Ca 0.00 0.30 -0.36 0.00 0.71 0.00 0.00 52.55 53.20 2x4s s ASP 53 Cb 0.00 -2.01 -0.14 0.00 1.01 0.00 0.00 42.92 41.79 2x4s s ASP 53 CO 0.00 0.29 1.74 -0.11 0.21 0.00 0.00 175.17 177.30 2x4s n LEU 54 N 2.75 2.95 0.00 1.23 7.94 -1.26 -4.87 117.00 125.73 2x4s n LEU 54 Ca -0.18 1.03 -0.08 0.00 -1.11 0.00 0.00 56.01 55.67 2x4s n LEU 54 Cb 0.53 -1.31 -0.02 0.00 0.53 0.00 0.00 43.42 43.15 2x4s n LEU 54 CO 0.33 -0.29 -0.05 -0.24 -1.11 0.00 0.00 177.39 176.03 2x4s n SER 55 N 5.30 1.02 -3.93 1.96 2.88 -1.18 -5.01 113.62 114.66 2x4s n SER 55 Ca 0.22 -1.69 -0.08 0.00 -1.33 0.00 0.00 58.87 55.98 2x4s n SER 55 Cb 0.24 0.33 -0.04 0.00 -0.75 0.00 0.00 64.21 63.99 2x4s n SER 55 CO 0.00 0.00 0.00 0.72 -1.23 0.00 0.00 175.04 174.53 2x4s s PHE 56 N -2.03 0.19 0.53 0.66 -0.12 -1.26 -2.02 117.98 113.93 2x4s s PHE 56 Ca 0.07 -0.59 0.07 0.00 -0.05 0.00 0.00 56.93 56.43 2x4s s PHE 56 Cb 0.00 0.36 0.04 0.00 -0.63 0.00 0.00 43.02 42.80 2x4s s PHE 56 CO 0.05 -1.08 0.52 -1.12 -0.05 0.00 0.00 175.22 173.53 2x4s s SER 57 N -2.99 4.85 0.57 1.98 0.01 -0.32 -4.93 113.70 112.87 2x4s s SER 57 Ca 0.19 -1.04 0.27 0.00 1.31 0.00 0.00 55.95 56.68 2x4s s SER 57 Cb -0.02 0.22 1.57 0.00 0.21 0.00 0.00 66.02 67.99 2x4s s SER 57 CO 0.09 -1.11 2.09 0.50 0.41 0.00 0.00 173.24 175.22 2x4s h LYS 58 N 0.61 0.00 -0.78 12.44 3.64 -2.03 0.84 116.57 131.30 2x4s h LYS 58 Ca -0.35 0.00 -0.14 0.00 -1.27 0.00 0.00 60.65 58.88 2x4s h LYS 58 Cb 1.29 0.00 -0.09 0.00 -0.41 0.00 0.00 32.23 33.03 2x4s h LYS 58 CO 0.52 0.00 0.18 -0.40 -2.27 0.00 0.00 179.45 177.48 2x4s n ASP 59 N -3.98 4.44 0.00 4.20 5.75 -1.26 -4.91 116.55 120.80 2x4s n ASP 59 Ca 0.03 -2.94 0.00 0.00 -0.01 0.00 0.00 54.79 51.86 2x4s n ASP 59 Cb 0.35 -0.69 0.00 0.00 -1.03 0.00 0.00 41.12 39.75 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 0.05 0.00 -2.88 2.11 7.02 0.29 -4.96 117.44 119.08 2x4s n TRP 60 Ca 0.31 0.00 -0.40 0.00 -1.02 0.00 0.00 57.50 56.40 2x4s n TRP 60 Cb 1.17 -1.58 -0.06 0.00 -2.42 0.00 0.00 31.31 28.42 2x4s n TRP 60 CO 0.00 0.00 0.00 -1.54 -2.02 0.00 0.00 177.69 174.13 2x4s s SER 61 N -2.04 7.46 0.61 -0.99 1.04 -1.25 -4.69 113.70 113.83 2x4s s SER 61 Ca 0.00 1.73 -0.10 0.00 0.48 0.00 0.00 55.95 58.06 2x4s s SER 61 Cb 0.00 -2.54 -0.03 0.00 0.10 0.00 0.00 66.02 63.55 2x4s s SER 61 CO 0.00 0.13 1.00 -0.36 0.98 0.00 0.00 173.24 174.99 2x4s s PHE 62 N -0.84 3.57 0.01 5.02 0.08 0.05 -1.17 117.98 124.70 2x4s s PHE 62 Ca 0.39 1.17 -0.06 0.00 0.12 0.00 0.00 56.93 58.55 2x4s s PHE 62 Cb -0.24 -2.70 -0.00 0.00 -0.57 0.00 0.00 43.02 39.51 2x4s s PHE 62 CO 0.28 -0.69 0.11 1.52 -0.10 0.00 0.00 175.22 176.34 2x4s s TYR 63 N -3.13 0.10 -0.11 0.36 -0.85 -0.86 -1.63 117.35 111.23 2x4s s TYR 63 Ca 0.54 -0.26 -0.10 0.00 -0.52 0.00 0.00 57.07 56.73 2x4s s TYR 63 Cb -0.11 -0.08 0.03 0.00 0.38 0.00 0.00 41.96 42.18 2x4s s TYR 63 CO 0.52 -0.30 0.29 -0.51 -1.52 0.00 0.00 175.55 174.03 2x4s s LEU 64 N -1.58 0.88 -0.16 -3.49 1.43 -0.26 -3.09 118.68 112.41 2x4s s LEU 64 Ca -0.13 0.58 -0.05 0.00 -1.03 0.00 0.00 54.13 53.51 2x4s s LEU 64 Cb -0.06 0.99 -0.03 0.00 0.03 0.00 0.00 46.19 47.12 2x4s s LEU 64 CO -0.00 -0.10 -0.01 -0.22 0.23 0.00 0.00 176.35 176.25 2x4s s LEU 65 N 0.18 3.41 0.01 1.79 2.96 -1.26 -1.69 118.68 124.09 2x4s s LEU 65 Ca -0.00 -0.06 0.04 0.00 -0.22 0.00 0.00 54.13 53.89 2x4s s LEU 65 Cb -0.02 -1.83 -0.03 0.00 0.50 0.00 0.00 46.19 44.80 2x4s s LEU 65 CO 0.00 0.18 -0.09 -0.31 -1.32 0.00 0.00 176.35 174.82 2x4s s TYR 66 N 0.29 2.83 -0.26 5.38 2.02 -0.52 -0.78 117.35 126.32 2x4s s TYR 66 Ca -0.01 -0.08 -0.24 0.00 -0.37 0.00 0.00 57.07 56.37 2x4s s TYR 66 Cb -0.14 -1.58 0.07 0.00 -0.40 0.00 0.00 41.96 39.91 2x4s s TYR 66 CO 0.02 0.35 0.69 1.52 -1.57 0.00 0.00 175.55 176.56 2x4s s TYR 67 N -0.99 -0.76 0.19 2.71 -0.85 -0.56 -0.04 117.35 117.05 2x4s s TYR 67 Ca 0.17 1.84 0.08 0.00 -0.52 0.00 0.00 57.07 58.64 2x4s s TYR 67 Cb -0.11 0.26 -0.04 0.00 0.38 0.00 0.00 41.96 42.45 2x4s s TYR 67 CO 0.07 -0.37 -0.15 -0.08 -1.52 0.00 0.00 175.55 173.51 2x4s s THR 68 N 0.39 1.69 0.37 -3.49 -1.32 -0.89 -1.74 115.64 110.64 2x4s s THR 68 Ca -0.00 -2.10 -0.22 0.00 -1.21 0.00 0.00 61.69 58.16 2x4s s THR 68 Cb -0.05 -1.95 -0.10 0.00 -1.51 0.00 0.00 72.50 68.89 2x4s s THR 68 CO 0.01 -0.53 0.91 -0.70 -2.21 0.00 0.00 174.62 172.10 2x4s s GLU 69 N -3.39 4.32 0.05 7.08 2.12 -1.26 0.52 118.70 128.14 2x4s s GLU 69 Ca 0.20 1.13 -0.28 0.00 0.36 0.00 0.00 54.97 56.37 2x4s s GLU 69 Cb -0.02 -2.44 0.09 0.00 0.26 0.00 0.00 34.13 32.02 2x4s s GLU 69 CO 0.06 0.11 1.06 -0.59 -0.54 0.00 0.00 175.26 175.36 2x4s s PHE 70 N -1.94 -0.14 -0.23 5.30 -0.00 -0.59 -4.82 117.98 115.55 2x4s s PHE 70 Ca 0.56 -0.07 0.00 0.00 -0.00 0.00 0.00 56.93 57.43 2x4s s PHE 70 Cb -0.13 0.59 0.06 0.00 -0.00 0.00 0.00 43.02 43.54 2x4s s PHE 70 CO 0.17 -0.58 -0.04 0.99 -0.00 0.00 0.00 175.22 175.77 2x4s s THR 71 N -2.95 1.38 0.18 -4.49 2.01 -1.26 0.14 115.64 110.65 2x4s s THR 71 Ca 0.11 -1.14 -0.33 0.00 0.31 0.00 0.00 61.69 60.65 2x4s s THR 71 Cb 0.00 -1.69 -0.15 0.00 0.01 0.00 0.00 72.50 70.68 2x4s s THR 71 CO -0.02 -0.13 1.32 -2.65 -0.69 0.00 0.00 174.62 172.45 2x4s n PRO 72 N 4.73 1.56 -4.56 4.92 -0.02 -1.26 -4.73 135.00 135.64 2x4s n PRO 72 Ca -0.11 0.56 -0.30 0.00 -2.02 0.00 0.00 63.50 61.63 2x4s n PRO 72 Cb 0.44 -2.16 -0.13 0.00 -0.02 0.00 0.00 33.50 31.63 2x4s n PRO 72 CO 0.00 0.00 0.00 0.95 1.98 0.00 0.00 175.50 178.43 2x4s s THR 73 N 0.09 2.46 0.59 3.45 -4.23 -1.26 -1.26 115.64 115.47 2x4s s THR 73 Ca 0.74 -1.50 0.29 0.00 -1.18 0.00 0.00 61.69 60.04 2x4s s THR 73 Cb -0.78 -2.05 0.37 0.00 1.34 0.00 0.00 72.50 71.37 2x4s s THR 73 CO 0.49 0.21 2.02 -0.08 -0.54 0.00 0.00 174.62 176.72 2x4s h GLU 74 N 4.22 0.00 0.00 3.99 4.81 -1.97 -3.12 114.58 122.51 2x4s h GLU 74 Ca -0.49 0.00 -0.27 0.00 -0.13 0.00 0.00 59.36 58.47 2x4s h GLU 74 Cb 1.16 0.00 -0.05 0.00 0.63 0.00 0.00 28.75 30.49 2x4s h GLU 74 CO 0.43 0.00 -2.01 1.63 -0.73 0.00 0.00 179.01 178.33 2x4s n LYS 75 N -3.74 1.50 -2.14 1.92 5.02 -1.26 -5.00 118.16 114.46 2x4s n LYS 75 Ca 0.04 0.00 -0.41 0.00 -2.02 0.00 0.00 58.31 55.92 2x4s n LYS 75 Cb 0.45 -1.38 -0.03 0.00 -0.02 0.00 0.00 35.03 34.06 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 -4.90 6.81 -0.16 4.39 1.01 -1.18 -5.02 116.67 117.62 2x4s s ASP 76 Ca -0.09 2.49 -0.07 0.00 0.71 0.00 0.00 52.55 55.58 2x4s s ASP 76 Cb 0.05 -2.61 -0.04 0.00 1.01 0.00 0.00 42.92 41.32 2x4s s ASP 76 CO 0.58 -0.60 0.10 -1.61 0.21 0.00 0.00 175.17 173.85 2x4s s GLU 77 N -0.09 3.79 0.17 8.23 2.02 -1.26 -4.71 118.70 126.86 2x4s s GLU 77 Ca 0.58 -0.26 0.10 0.00 0.02 0.00 0.00 54.97 55.42 2x4s s GLU 77 Cb -0.38 -3.22 -0.04 0.00 0.10 0.00 0.00 34.13 30.58 2x4s s GLU 77 CO 0.39 0.46 -0.21 0.71 0.02 0.00 0.00 175.26 176.63 2x4s s TYR 78 N -0.14 2.06 0.34 1.61 2.02 -1.26 0.23 117.35 122.20 2x4s s TYR 78 Ca 0.09 -0.41 -0.18 0.00 -0.37 0.00 0.00 57.07 56.20 2x4s s TYR 78 Cb -0.12 -1.03 0.05 0.00 -0.40 0.00 0.00 41.96 40.46 2x4s s TYR 78 CO 0.01 0.40 0.79 0.00 -1.57 0.00 0.00 175.55 175.18 2x4s s ALA 79 N -1.79 -0.93 -0.06 3.71 0.00 -1.00 -0.90 121.76 120.79 2x4s s ALA 79 Ca 0.17 -0.59 0.03 0.00 0.00 0.00 0.00 51.96 51.57 2x4s s ALA 79 Cb -0.07 0.72 0.01 0.00 0.00 0.00 0.00 23.12 23.78 2x4s s ALA 79 CO 0.08 -1.01 -0.14 0.00 0.00 0.00 0.00 175.76 174.69 2x4s s ARG 81 N 0.37 3.48 -0.10 0.00 3.52 0.80 -0.55 118.95 126.47 2x4s s ARG 81 Ca -0.10 -0.58 0.03 0.00 -0.13 0.00 0.00 55.73 54.95 2x4s s ARG 81 Cb -0.14 -3.16 0.01 0.00 -1.56 0.00 0.00 34.95 30.10 2x4s s ARG 81 CO 0.03 -0.21 -0.20 0.08 -0.81 0.00 0.00 175.30 174.20 2x4s s VAL 82 N 1.54 1.75 -0.02 7.11 1.01 -0.45 -0.79 120.40 130.54 2x4s s VAL 82 Ca 0.06 -0.83 0.08 0.00 0.00 0.00 0.00 61.98 61.29 2x4s s VAL 82 Cb -0.15 -1.54 -0.02 0.00 0.00 0.00 0.00 36.38 34.67 2x4s s VAL 82 CO -0.00 0.49 -0.25 0.21 0.00 0.00 0.00 175.10 175.55 2x4s s ASN 83 N 0.58 3.13 0.17 3.32 2.47 0.10 -1.27 114.94 123.44 2x4s s ASN 83 Ca -0.15 -0.45 -0.21 0.00 0.42 0.00 0.00 52.86 52.48 2x4s s ASN 83 Cb -0.17 -0.39 0.05 0.00 -1.45 0.00 0.00 41.25 39.30 2x4s s ASN 83 CO 0.05 0.32 0.56 -2.28 -3.72 0.00 0.00 177.10 172.03 2x4s s HIS 84 N -0.61 -0.37 0.28 0.43 5.65 -1.26 -0.89 115.29 118.51 2x4s s HIS 84 Ca 0.10 0.09 -0.02 0.00 0.25 0.00 0.00 55.06 55.48 2x4s s HIS 84 Cb -0.10 0.49 0.38 0.00 -1.18 0.00 0.00 32.58 32.17 2x4s s HIS 84 CO -0.01 -0.87 1.84 -0.24 -0.65 0.00 0.00 174.74 174.81 2x4s h VAL 85 N 2.10 1.23 0.00 0.89 3.04 -1.95 -0.04 116.25 121.52 2x4s h VAL 85 Ca -0.32 -0.75 0.00 0.00 -1.01 0.00 0.00 66.70 64.62 2x4s h VAL 85 Cb 1.29 0.54 0.00 0.00 -2.01 0.00 0.00 31.29 31.10 2x4s h VAL 85 CO 0.38 0.29 0.00 0.35 -1.01 0.00 0.00 177.57 177.58 2x4s n THR 86 N -4.30 0.00 -3.94 3.17 -2.24 -1.26 -4.45 114.28 101.26 2x4s n THR 86 Ca 0.05 0.00 -0.33 0.00 -2.27 0.00 0.00 64.05 61.49 2x4s n THR 86 Cb 0.19 -0.70 -0.14 0.00 -2.10 0.00 0.00 70.33 67.59 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 -1.87 4.39 0.66 3.22 1.43 -0.03 -4.92 118.68 121.56 2x4s s LEU 87 Ca 0.20 -1.74 0.23 0.00 -1.03 0.00 0.00 54.13 51.80 2x4s s LEU 87 Cb 0.09 -1.68 1.27 0.00 0.03 0.00 0.00 46.19 45.89 2x4s s LEU 87 CO 0.15 -0.35 1.71 0.77 0.23 0.00 0.00 176.35 178.87 2x4s h SER 88 N 7.85 0.00 -4.93 2.29 4.64 -1.81 -3.42 113.55 118.17 2x4s h SER 88 Ca -0.14 0.00 0.04 0.00 -0.47 0.00 0.00 61.79 61.22 2x4s h SER 88 Cb 1.04 0.00 -0.12 0.00 -0.31 0.00 0.00 62.40 63.02 2x4s h SER 88 CO 0.55 0.00 0.30 0.00 -0.87 0.00 0.00 176.83 176.82 2x4s s GLN 89 N -4.09 1.23 0.21 4.77 -2.07 -1.26 -5.14 119.66 113.31 2x4s s GLN 89 Ca -0.03 -0.51 -0.32 0.00 -1.82 0.00 0.00 55.36 52.68 2x4s s GLN 89 Cb 0.07 0.53 -0.14 0.00 -1.09 0.00 0.00 33.01 32.38 2x4s s GLN 89 CO 0.22 -0.54 1.48 -2.30 -1.32 0.00 0.00 175.29 172.82 2x4s n PRO 90 N -0.36 2.09 -3.68 9.60 -0.02 -1.26 -4.85 135.00 136.51 2x4s n PRO 90 Ca -0.12 0.75 -0.35 0.00 -2.02 0.00 0.00 63.50 61.75 2x4s n PRO 90 Cb 0.63 -2.45 -0.08 0.00 -0.02 0.00 0.00 33.50 31.58 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 0.09 4.21 -0.24 -0.52 2.20 -0.39 -4.94 119.74 120.15 2x4s s LYS 91 Ca 0.72 -0.14 -0.04 0.00 -0.36 0.00 0.00 55.97 56.16 2x4s s LYS 91 Cb -0.66 -3.42 0.01 0.00 -1.51 0.00 0.00 37.83 32.24 2x4s s LYS 91 CO 0.45 0.28 -0.02 0.42 -0.36 0.00 0.00 175.35 176.12 2x4s s ILE 92 N 0.40 3.33 -0.24 5.43 1.01 -1.26 -1.34 121.20 128.53 2x4s s ILE 92 Ca 0.10 -0.70 -0.07 0.00 0.00 0.00 0.00 60.65 59.98 2x4s s ILE 92 Cb -0.12 -2.61 -0.03 0.00 0.01 0.00 0.00 42.46 39.71 2x4s s ILE 92 CO -0.00 0.28 0.07 -0.69 0.00 0.00 0.00 174.94 174.60 2x4s s VAL 93 N 1.43 4.37 -0.06 2.92 1.01 0.28 -4.92 120.40 125.45 2x4s s VAL 93 Ca 0.03 -0.16 -0.24 0.00 0.00 0.00 0.00 61.98 61.62 2x4s s VAL 93 Cb -0.16 -3.03 -0.04 0.00 0.00 0.00 0.00 36.38 33.16 2x4s s VAL 93 CO -0.03 0.36 0.72 -0.54 0.00 0.00 0.00 175.10 175.61 2x4s s LYS 94 N 1.39 4.45 0.43 2.72 1.02 -1.26 0.11 119.74 128.60 2x4s s LYS 94 Ca 0.05 0.92 -0.24 0.00 0.02 0.00 0.00 55.97 56.72 2x4s s LYS 94 Cb -0.15 -3.44 -0.10 0.00 -0.52 0.00 0.00 37.83 33.62 2x4s s LYS 94 CO 0.03 0.07 1.04 1.87 -0.92 0.00 0.00 175.35 177.45 2x4s n TRP 95 N 3.72 1.29 -3.78 3.18 -0.00 -0.08 -4.93 117.44 116.85 2x4s n TRP 95 Ca -0.01 0.54 -0.29 0.00 -0.00 0.00 0.00 57.50 57.74 2x4s n TRP 95 Cb 0.51 -2.24 -0.16 0.00 -0.00 0.00 0.00 31.31 29.42 2x4s n TRP 95 CO 0.00 0.00 0.00 0.34 -0.00 0.00 0.00 177.69 178.03 2x4s s ASP 96 N -0.74 3.64 0.26 5.87 2.15 -1.26 -4.86 116.67 121.72 2x4s s ASP 96 Ca 0.64 -1.29 -0.07 0.00 0.43 0.00 0.00 52.55 52.25 2x4s s ASP 96 Cb -0.54 -0.84 0.42 0.00 -0.30 0.00 0.00 42.92 41.66 2x4s s ASP 96 CO 0.56 -0.35 1.44 0.54 -0.17 0.00 0.00 175.17 177.20 2x4s n ARG 97 N 4.87 -0.08 0.00 4.34 1.74 -1.26 -4.91 116.66 121.36 2x4s n ARG 97 Ca -0.06 1.44 0.14 0.00 -0.77 0.00 0.00 57.85 58.60 2x4s n ARG 97 Cb 0.44 -2.15 0.46 0.00 -1.02 0.00 0.00 32.46 30.19 2x4s n ARG 97 CO 0.00 0.00 0.00 -3.47 -1.52 0.00 0.00 177.63 172.64