#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3kww s GLN 2 N 0.00 0.49 -0.07 9.51 -0.21 -1.26 -4.84 119.66 123.28 3kww s GLN 2 Ca 0.00 -0.49 0.05 0.00 0.02 0.00 0.00 55.36 54.94 3kww s GLN 2 Cb 0.00 -0.36 -0.01 0.00 1.00 0.00 0.00 33.01 33.63 3kww s GLN 2 CO 0.00 0.08 -0.22 1.03 -2.12 0.00 0.00 175.29 174.07 3kww s ARG 3 N -0.87 2.67 0.18 2.91 0.52 0.47 -4.94 118.95 119.89 3kww s ARG 3 Ca -0.04 -0.84 -0.27 0.00 -0.52 0.00 0.00 55.73 54.06 3kww s ARG 3 Cb -0.06 -2.27 -0.08 0.00 0.52 0.00 0.00 34.95 33.06 3kww s ARG 3 CO 0.00 0.39 0.84 -0.08 0.02 0.00 0.00 175.30 176.48 3kww s THR 4 N -0.17 4.29 0.30 0.02 -1.32 -1.26 -1.71 115.64 115.79 3kww s THR 4 Ca -0.03 1.85 -0.29 0.00 -1.21 0.00 0.00 61.69 62.02 3kww s THR 4 Cb -0.14 -4.21 -0.10 0.00 -1.51 0.00 0.00 72.50 66.54 3kww s THR 4 CO 0.04 0.50 1.31 -2.16 -2.21 0.00 0.00 174.62 172.09 3kww s PRO 5 N -1.04 4.37 0.29 7.08 0.04 -1.26 -4.33 135.00 140.14 3kww s PRO 5 Ca 0.38 2.18 -0.28 0.00 0.04 0.00 0.00 61.00 63.32 3kww s PRO 5 Cb -0.24 -3.10 -0.09 0.00 0.04 0.00 0.00 34.50 31.11 3kww s PRO 5 CO 0.28 -0.20 1.01 0.15 0.04 0.00 0.00 177.00 178.28 3kww s LYS 6 N -1.39 4.64 -0.09 4.56 1.02 0.13 -4.89 119.74 123.72 3kww s LYS 6 Ca 0.51 1.56 0.01 0.00 0.02 0.00 0.00 55.97 58.07 3kww s LYS 6 Cb -0.39 -3.06 0.02 0.00 -0.52 0.00 0.00 37.83 33.88 3kww s LYS 6 CO 0.49 0.29 -0.09 0.42 -0.92 0.00 0.00 175.35 175.54 3kww s ILE 7 N -1.32 1.02 -0.07 2.17 1.01 -1.26 -1.78 121.20 120.97 3kww s ILE 7 Ca 0.46 -0.34 0.04 0.00 0.00 0.00 0.00 60.65 60.81 3kww s ILE 7 Cb -0.26 -1.00 0.00 0.00 0.01 0.00 0.00 42.46 41.21 3kww s ILE 7 CO 0.33 0.35 -0.19 -1.10 0.00 0.00 0.00 174.94 174.33 3kww s GLN 8 N 1.26 2.26 -0.14 2.79 -0.21 -0.69 -5.01 119.66 119.92 3kww s GLN 8 Ca -0.04 -0.67 0.01 0.00 0.02 0.00 0.00 55.36 54.68 3kww s GLN 8 Cb -0.14 -1.82 -0.01 0.00 1.00 0.00 0.00 33.01 32.05 3kww s GLN 8 CO -0.03 0.17 -0.16 0.08 -2.12 0.00 0.00 175.29 173.22 3kww s VAL 9 N 0.32 2.68 0.18 1.09 1.01 -1.26 -1.05 120.40 123.36 3kww s VAL 9 Ca -0.12 -0.78 -0.23 0.00 0.00 0.00 0.00 61.98 60.84 3kww s VAL 9 Cb -0.15 -2.11 0.07 0.00 0.00 0.00 0.00 36.38 34.19 3kww s VAL 9 CO 0.05 0.53 0.99 -0.72 0.00 0.00 0.00 175.10 175.95 3kww s TYR 10 N 0.57 -0.02 0.10 5.22 1.13 -0.77 -4.50 117.35 119.09 3kww s TYR 10 Ca -0.10 -0.35 0.06 0.00 -1.41 0.00 0.00 57.07 55.27 3kww s TYR 10 Cb -0.16 0.68 -0.04 0.00 -1.10 0.00 0.00 41.96 41.34 3kww s TYR 10 CO 0.04 -0.91 -0.03 -1.54 -2.51 0.00 0.00 175.55 170.60 3kww s SER 11 N -3.16 4.81 0.12 -0.18 1.04 -1.26 -0.06 113.70 115.02 3kww s SER 11 Ca 0.17 -0.26 -0.19 0.00 0.48 0.00 0.00 55.95 56.14 3kww s SER 11 Cb -0.02 -1.07 -0.05 0.00 0.10 0.00 0.00 66.02 64.98 3kww s SER 11 CO 0.04 0.17 1.76 -0.09 0.98 0.00 0.00 173.24 176.09 3kww h ARG 12 N 3.41 0.19 -6.21 4.02 2.43 -1.54 -3.45 114.38 113.23 3kww h ARG 12 Ca -0.48 -0.01 -0.55 0.00 -0.81 0.00 0.00 59.98 58.13 3kww h ARG 12 Cb 1.17 -0.04 -0.09 0.00 -0.42 0.00 0.00 29.97 30.59 3kww h ARG 12 CO 0.57 0.13 -0.63 -1.01 -1.51 0.00 0.00 179.97 177.52 3kww s HIS 13 N -6.18 2.75 -0.02 2.20 3.76 -1.26 -5.04 115.29 111.50 3kww s HIS 13 Ca -0.13 -0.21 -0.36 0.00 -0.15 0.00 0.00 55.06 54.21 3kww s HIS 13 Cb 0.09 -1.22 -0.15 0.00 1.11 0.00 0.00 32.58 32.41 3kww s HIS 13 CO 0.69 0.61 1.60 -2.30 -0.85 0.00 0.00 174.74 174.48 3kww n PRO 14 N -0.91 1.57 -2.07 8.40 -0.02 -1.26 -4.86 135.00 135.86 3kww n PRO 14 Ca -0.07 0.57 -0.42 0.00 -2.02 0.00 0.00 63.50 61.56 3kww n PRO 14 Cb 0.59 -2.29 -0.03 0.00 -0.02 0.00 0.00 33.50 31.75 3kww n PRO 14 CO 0.00 0.00 0.00 0.00 1.98 0.00 0.00 175.50 177.48 3kww s ALA 15 N 2.02 3.63 -0.09 3.55 0.00 -1.26 -5.00 121.76 124.61 3kww s ALA 15 Ca 0.88 1.02 -0.00 0.00 0.00 0.00 0.00 51.96 53.86 3kww s ALA 15 Cb -0.87 -3.66 0.02 0.00 0.00 0.00 0.00 23.12 18.61 3kww s ALA 15 CO 0.50 -1.07 -0.06 -2.00 0.00 0.00 0.00 175.76 173.13 3kww s GLU 16 N 2.77 1.31 0.07 0.00 2.12 -1.26 -5.11 118.70 118.59 3kww s GLU 16 Ca 0.69 -0.19 -0.33 0.00 0.36 0.00 0.00 54.97 55.50 3kww s GLU 16 Cb -0.35 -1.38 -0.12 0.00 0.26 0.00 0.00 34.13 32.54 3kww s GLU 16 CO 0.29 -0.22 1.75 0.09 -0.54 0.00 0.00 175.26 176.63 3kww n ASN 17 N 4.76 3.48 0.00 -1.70 3.02 -1.26 -1.74 115.26 121.82 3kww n ASN 17 Ca -0.14 1.02 0.00 0.00 -0.03 0.00 0.00 54.58 55.43 3kww n ASN 17 Cb 0.50 -1.44 0.00 0.00 -0.61 0.00 0.00 39.78 38.23 3kww n ASN 17 CO 0.00 0.00 0.00 0.61 -2.62 0.00 0.00 177.26 175.25 3kww n GLY 18 N 3.96 0.70 3.26 7.41 0.00 0.77 -4.99 105.19 116.30 3kww n GLY 18 Ca 0.19 0.00 -0.33 0.00 0.00 0.00 0.00 46.02 45.88 3kww n GLY 18 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 3kww s LYS 19 N -0.30 3.21 0.33 1.61 -0.14 -0.71 -4.99 119.74 118.74 3kww s LYS 19 Ca 0.00 -0.75 -0.29 0.00 -1.36 0.00 0.00 55.97 53.57 3kww s LYS 19 Cb 0.00 -2.64 -0.12 0.00 -1.68 0.00 0.00 37.83 33.39 3kww s LYS 19 CO 0.00 -0.01 1.46 0.45 -0.76 0.00 0.00 175.35 176.49 3kww n SER 20 N 4.14 3.46 -1.18 2.83 2.88 -1.26 -4.16 113.62 120.33 3kww n SER 20 Ca -0.19 1.19 -0.01 0.00 -1.33 0.00 0.00 58.87 58.53 3kww n SER 20 Cb 0.52 -1.56 -0.00 0.00 -0.75 0.00 0.00 64.21 62.41 3kww n SER 20 CO 0.00 0.00 0.00 -3.20 -1.23 0.00 0.00 175.04 170.61 3kww n ASN 21 N 1.16 -0.13 -4.06 -3.46 2.85 0.99 -4.99 115.26 107.62 3kww n ASN 21 Ca 0.05 -1.17 -0.27 0.00 -0.11 0.00 0.00 54.58 53.08 3kww n ASN 21 Cb 0.37 0.23 -0.17 0.00 1.24 0.00 0.00 39.78 41.45 3kww n ASN 21 CO 0.00 0.00 0.00 -0.36 -2.11 0.00 0.00 177.26 174.79 3kww s PHE 22 N -4.98 1.78 -0.22 1.20 0.40 -1.26 -1.60 117.98 113.29 3kww s PHE 22 Ca 0.03 -0.73 -0.16 0.00 -0.60 0.00 0.00 56.93 55.46 3kww s PHE 22 Cb -0.00 -1.28 -0.04 0.00 0.51 0.00 0.00 43.02 42.22 3kww s PHE 22 CO 0.02 -0.36 0.43 -1.17 0.70 0.00 0.00 175.22 174.84 3kww s LEU 23 N 0.73 4.11 -0.06 -0.37 2.96 0.44 -1.21 118.68 125.29 3kww s LEU 23 Ca -0.13 0.50 0.02 0.00 -0.22 0.00 0.00 54.13 54.30 3kww s LEU 23 Cb -0.16 -2.56 -0.03 0.00 0.50 0.00 0.00 46.19 43.95 3kww s LEU 23 CO 0.03 -0.15 -0.10 0.20 -1.32 0.00 0.00 176.35 175.01 3kww s ASN 24 N 1.27 4.41 -0.25 3.68 0.01 0.91 -1.92 114.94 123.06 3kww s ASN 24 Ca 0.19 -0.09 0.01 0.00 -0.71 0.00 0.00 52.86 52.26 3kww s ASN 24 Cb -0.15 -1.04 0.07 0.00 0.41 0.00 0.00 41.25 40.53 3kww s ASN 24 CO 0.09 0.35 -0.03 0.00 -1.51 0.00 0.00 177.10 176.00 3kww s TYR 26 N 1.40 3.22 -0.12 0.00 5.04 -0.22 -1.04 117.35 125.63 3kww s TYR 26 Ca -0.03 -0.18 -0.03 0.00 -2.44 0.00 0.00 57.07 54.39 3kww s TYR 26 Cb -0.19 -2.60 -0.03 0.00 0.35 0.00 0.00 41.96 39.49 3kww s TYR 26 CO -0.08 -0.44 -0.00 0.14 -1.34 0.00 0.00 175.55 173.83 3kww s VAL 27 N 1.88 4.25 0.25 3.14 -7.23 -0.40 -1.71 120.40 120.58 3kww s VAL 27 Ca 0.09 -0.25 -0.16 0.00 -1.81 0.00 0.00 61.98 59.84 3kww s VAL 27 Cb -0.17 -2.82 0.01 0.00 0.56 0.00 0.00 36.38 33.96 3kww s VAL 27 CO 0.11 0.56 0.56 -0.94 -0.31 0.00 0.00 175.10 175.08 3kww s SER 28 N -0.40 -0.17 -0.28 4.85 1.04 -0.73 -0.83 113.70 117.17 3kww s SER 28 Ca 0.07 -0.75 0.00 0.00 0.48 0.00 0.00 55.95 55.75 3kww s SER 28 Cb -0.12 0.63 0.00 0.00 0.10 0.00 0.00 66.02 66.63 3kww s SER 28 CO 0.02 -1.19 0.00 0.61 0.98 0.00 0.00 173.24 173.66 3kww n GLY 29 N -0.40 0.51 3.88 7.32 0.00 -0.76 0.21 105.19 115.96 3kww n GLY 29 Ca -0.04 -0.17 -0.26 0.00 0.00 0.00 0.00 46.02 45.55 3kww n GLY 29 CO 0.00 0.00 0.00 -0.11 0.00 0.00 0.00 173.32 173.21 3kww s PHE 30 N -1.78 3.34 -0.28 1.61 -0.12 -1.18 -4.38 117.98 115.20 3kww s PHE 30 Ca 0.00 0.06 -0.19 0.00 -0.05 0.00 0.00 56.93 56.75 3kww s PHE 30 Cb 0.00 -1.60 0.09 0.00 -0.63 0.00 0.00 43.02 40.88 3kww s PHE 30 CO 0.00 0.52 0.75 -1.58 -0.05 0.00 0.00 175.22 174.86 3kww s HIS 31 N -1.75 -0.90 0.58 3.49 2.46 -0.69 -0.39 115.29 118.09 3kww s HIS 31 Ca 0.33 1.91 -0.10 0.00 0.47 0.00 0.00 55.06 57.67 3kww s HIS 31 Cb -0.11 0.49 0.14 0.00 -0.13 0.00 0.00 32.58 32.98 3kww s HIS 31 CO 0.26 -0.44 0.56 -0.35 -2.47 0.00 0.00 174.74 172.30 3kww n PRO 32 N 3.70 -1.81 0.15 2.88 -0.04 -1.26 -0.40 135.00 138.22 3kww n PRO 32 Ca -0.18 -0.88 0.04 0.00 -0.04 0.00 0.00 63.50 62.44 3kww n PRO 32 Cb 0.58 -0.78 0.05 0.00 -0.04 0.00 0.00 33.50 33.30 3kww n PRO 32 CO 0.00 0.00 0.00 0.66 -0.04 0.00 0.00 175.50 176.12 3kww h SER 33 N -1.68 0.00 -2.55 3.54 4.64 -2.00 -3.45 113.55 112.06 3kww h SER 33 Ca -0.20 0.00 -0.53 0.00 -0.47 0.00 0.00 61.79 60.59 3kww h SER 33 Cb 0.61 0.00 0.03 0.00 -0.31 0.00 0.00 62.40 62.73 3kww h SER 33 CO 0.13 0.40 1.10 -1.81 -0.87 0.00 0.00 176.83 175.79 3kww s ASP 34 N -6.35 6.47 -0.06 4.97 1.01 -1.26 -4.97 116.67 116.48 3kww s ASP 34 Ca 0.04 2.68 -0.18 0.00 0.71 0.00 0.00 52.55 55.79 3kww s ASP 34 Cb 0.07 -2.56 0.04 0.00 1.01 0.00 0.00 42.92 41.48 3kww s ASP 34 CO 0.74 -0.98 0.42 -0.51 0.21 0.00 0.00 175.17 175.04 3kww s ILE 35 N 2.99 0.03 -0.16 0.77 2.07 -1.26 -4.61 121.20 121.03 3kww s ILE 35 Ca 0.80 -0.26 0.00 0.00 -1.41 0.00 0.00 60.65 59.78 3kww s ILE 35 Cb -0.44 -0.70 -0.00 0.00 0.13 0.00 0.00 42.46 41.46 3kww s ILE 35 CO 0.36 -0.14 -0.15 -0.70 -1.91 0.00 0.00 174.94 172.40 3kww s GLU 36 N -0.93 3.21 -0.11 3.50 2.56 -0.45 -5.00 118.70 121.49 3kww s GLU 36 Ca -0.10 -0.75 -0.02 0.00 0.00 0.00 0.00 54.97 54.11 3kww s GLU 36 Cb -0.04 -2.64 0.04 0.00 2.00 0.00 0.00 34.13 33.49 3kww s GLU 36 CO 0.05 -0.01 0.00 0.08 -0.56 0.00 0.00 175.26 174.82 3kww s VAL 37 N 0.88 0.48 0.01 3.70 1.01 -1.26 -0.86 120.40 124.37 3kww s VAL 37 Ca -0.04 -0.10 0.06 0.00 0.00 0.00 0.00 61.98 61.91 3kww s VAL 37 Cb -0.15 -0.72 -0.03 0.00 0.00 0.00 0.00 36.38 35.48 3kww s VAL 37 CO -0.01 0.15 -0.18 -1.81 0.00 0.00 0.00 175.10 173.25 3kww s ASP 38 N 1.92 3.78 -0.17 3.32 1.01 -0.02 -4.97 116.67 121.53 3kww s ASP 38 Ca 0.03 -0.37 -0.10 0.00 0.71 0.00 0.00 52.55 52.82 3kww s ASP 38 Cb -0.14 -0.64 -0.05 0.00 1.01 0.00 0.00 42.92 43.11 3kww s ASP 38 CO -0.06 0.28 0.15 -0.76 0.21 0.00 0.00 175.17 174.99 3kww s LEU 39 N -1.19 4.26 -0.08 1.23 1.43 -1.26 -0.06 118.68 123.01 3kww s LEU 39 Ca 0.13 0.33 0.01 0.00 -1.03 0.00 0.00 54.13 53.57 3kww s LEU 39 Cb -0.10 -2.12 -0.03 0.00 0.03 0.00 0.00 46.19 43.97 3kww s LEU 39 CO 0.04 0.23 -0.09 -0.76 0.23 0.00 0.00 176.35 176.00 3kww s LEU 40 N -0.01 3.04 -0.23 1.79 1.43 0.13 0.33 118.68 125.16 3kww s LEU 40 Ca 0.11 -0.10 -0.01 0.00 -1.03 0.00 0.00 54.13 53.10 3kww s LEU 40 Cb -0.12 -1.66 0.02 0.00 0.03 0.00 0.00 46.19 44.47 3kww s LEU 40 CO 0.00 0.32 -0.10 -0.75 0.23 0.00 0.00 176.35 176.06 3kww s LYS 41 N -0.56 2.89 -1.56 1.70 2.20 0.54 -1.72 119.74 123.23 3kww s LYS 41 Ca 0.08 -0.93 -0.10 0.00 -0.36 0.00 0.00 55.97 54.66 3kww s LYS 41 Cb -0.12 -2.88 0.08 0.00 -1.51 0.00 0.00 37.83 33.41 3kww s LYS 41 CO 0.02 -0.34 0.64 0.09 -0.36 0.00 0.00 175.35 175.39 3kww n ASN 42 N 4.65 -2.11 0.00 1.43 3.02 0.27 -1.61 115.26 120.91 3kww n ASN 42 Ca -0.18 -0.99 0.00 0.00 -0.03 0.00 0.00 54.58 53.38 3kww n ASN 42 Cb 0.48 -2.97 0.00 0.00 -0.61 0.00 0.00 39.78 36.67 3kww n ASN 42 CO 0.00 0.00 0.00 0.61 -2.62 0.00 0.00 177.26 175.25 3kww n GLY 43 N -1.70 2.05 3.63 7.41 0.00 -1.26 -5.02 105.19 110.29 3kww n GLY 43 Ca -0.10 0.00 -0.35 0.00 0.00 0.00 0.00 46.02 45.58 3kww n GLY 43 CO 0.00 0.00 0.00 -0.54 0.00 0.00 0.00 173.32 172.78 3kww s GLU 44 N -0.28 3.48 0.25 1.61 2.02 -0.63 -4.99 118.70 120.15 3kww s GLU 44 Ca 0.00 -0.41 -0.31 0.00 0.02 0.00 0.00 54.97 54.27 3kww s GLU 44 Cb 0.00 -2.96 -0.12 0.00 0.10 0.00 0.00 34.13 31.15 3kww s GLU 44 CO 0.00 0.46 1.67 0.54 0.02 0.00 0.00 175.26 177.95 3kww n ARG 45 N 2.91 2.76 -2.93 1.61 1.74 -1.26 -0.34 116.66 121.14 3kww n ARG 45 Ca -0.18 0.99 -0.40 0.00 -0.77 0.00 0.00 57.85 57.49 3kww n ARG 45 Cb 0.53 -2.81 -0.05 0.00 -1.02 0.00 0.00 32.46 29.11 3kww n ARG 45 CO 0.00 0.00 0.00 0.42 -1.52 0.00 0.00 177.63 176.53 3kww s ILE 46 N 0.59 4.72 0.46 0.55 1.01 0.15 -4.84 121.20 123.84 3kww s ILE 46 Ca 0.70 1.71 -0.15 0.00 0.00 0.00 0.00 60.65 62.91 3kww s ILE 46 Cb -0.50 -4.15 -0.08 0.00 0.01 0.00 0.00 42.46 37.74 3kww s ILE 46 CO 0.40 0.34 0.89 -0.70 0.00 0.00 0.00 174.94 175.87 3kww s GLU 47 N 0.05 3.92 -1.28 2.79 2.12 -1.26 -4.31 118.70 120.72 3kww s GLU 47 Ca 0.40 0.79 0.00 0.00 0.36 0.00 0.00 54.97 56.52 3kww s GLU 47 Cb -0.21 -2.25 0.00 0.00 0.26 0.00 0.00 34.13 31.93 3kww s GLU 47 CO 0.24 -0.14 0.00 1.63 -0.54 0.00 0.00 175.26 176.45 3kww n LYS 48 N -1.30 -0.89 -2.07 4.30 5.02 -1.26 -4.99 118.16 116.97 3kww n LYS 48 Ca 0.05 0.88 -0.42 0.00 -2.02 0.00 0.00 58.31 56.80 3kww n LYS 48 Cb 0.54 -4.94 -0.03 0.00 -0.02 0.00 0.00 35.03 30.58 3kww n LYS 48 CO 0.00 0.00 0.00 0.08 -0.52 0.00 0.00 177.40 176.96 3kww s VAL 49 N -2.49 2.93 0.33 -0.18 1.01 -1.26 -4.94 120.40 115.80 3kww s VAL 49 Ca 0.00 0.70 0.07 0.00 0.00 0.00 0.00 61.98 62.75 3kww s VAL 49 Cb 0.00 -3.45 -0.02 0.00 0.00 0.00 0.00 36.38 32.91 3kww s VAL 49 CO 0.00 0.08 0.38 -1.61 0.00 0.00 0.00 175.10 173.95 3kww s GLU 50 N 0.57 2.93 0.05 2.72 2.02 -0.35 -4.92 118.70 121.72 3kww s GLU 50 Ca 0.64 -1.14 -0.04 0.00 0.02 0.00 0.00 54.97 54.45 3kww s GLU 50 Cb -0.40 -2.65 -0.02 0.00 0.10 0.00 0.00 34.13 31.15 3kww s GLU 50 CO 0.35 0.09 0.05 -3.38 0.02 0.00 0.00 175.26 172.39 3kww s HIS 51 N -2.23 0.32 0.81 1.61 -3.43 -1.26 -0.76 115.29 110.35 3kww s HIS 51 Ca 0.43 -0.74 -0.11 0.00 -0.80 0.00 0.00 55.06 53.83 3kww s HIS 51 Cb -0.08 -0.23 0.08 0.00 -1.43 0.00 0.00 32.58 30.92 3kww s HIS 51 CO 0.29 -0.39 1.09 -1.54 -2.00 0.00 0.00 174.74 172.19 3kww s SER 52 N -2.50 4.33 0.33 7.38 1.04 -0.06 -5.00 113.70 119.21 3kww s SER 52 Ca 0.00 1.45 -0.27 0.00 0.48 0.00 0.00 55.95 57.61 3kww s SER 52 Cb 0.03 -2.18 -0.09 0.00 0.10 0.00 0.00 66.02 63.87 3kww s SER 52 CO -0.07 -2.09 1.07 -1.81 0.98 0.00 0.00 173.24 171.31 3kww s ASP 53 N -3.70 7.07 0.03 7.02 1.01 -1.26 -4.74 116.67 122.10 3kww s ASP 53 Ca 0.61 2.17 -0.33 0.00 0.71 0.00 0.00 52.55 55.71 3kww s ASP 53 Cb -0.16 -2.61 -0.11 0.00 1.01 0.00 0.00 42.92 41.05 3kww s ASP 53 CO 0.55 -0.27 1.83 -0.11 0.21 0.00 0.00 175.17 177.38 3kww n LEU 54 N 0.69 3.64 -4.20 1.23 7.94 -1.26 -4.94 117.00 120.11 3kww n LEU 54 Ca 0.01 0.98 -0.14 0.00 -1.11 0.00 0.00 56.01 55.76 3kww n LEU 54 Cb 0.47 -1.45 -0.09 0.00 0.53 0.00 0.00 43.42 42.88 3kww n LEU 54 CO 0.50 -0.00 -0.15 -0.55 -1.11 0.00 0.00 177.39 176.08 3kww s SER 55 N 3.23 0.59 0.10 1.96 0.15 -1.25 -5.08 113.70 113.41 3kww s SER 55 Ca 0.87 -1.46 -0.05 0.00 0.70 0.00 0.00 55.95 56.01 3kww s SER 55 Cb -0.60 0.46 -0.02 0.00 -1.71 0.00 0.00 66.02 64.15 3kww s SER 55 CO 0.44 -0.95 0.11 0.72 1.20 0.00 0.00 173.24 174.76 3kww s PHE 56 N -3.89 0.49 0.68 3.44 -0.71 -1.26 -2.03 117.98 114.70 3kww s PHE 56 Ca 0.38 -0.93 -0.00 0.00 -1.04 0.00 0.00 56.93 55.34 3kww s PHE 56 Cb 0.05 -0.26 0.13 0.00 -1.21 0.00 0.00 43.02 41.73 3kww s PHE 56 CO 0.17 -0.53 0.93 0.43 -1.34 0.00 0.00 175.22 174.88 3kww n SER 57 N -0.05 1.26 0.25 1.98 7.64 -0.16 -4.94 113.62 119.60 3kww n SER 57 Ca -0.11 -2.06 0.10 0.00 1.01 0.00 0.00 58.87 57.81 3kww n SER 57 Cb 0.62 -0.60 0.65 0.00 -1.01 0.00 0.00 64.21 63.87 3kww n SER 57 CO 0.00 0.00 0.00 0.11 -3.01 0.00 0.00 175.04 172.14 3kww h LYS 58 N 0.00 0.00 -0.31 1.43 1.57 -2.03 -0.95 116.57 116.28 3kww h LYS 58 Ca -0.31 0.00 0.00 0.00 -1.87 0.00 0.00 60.65 58.47 3kww h LYS 58 Cb 1.14 0.00 0.00 0.00 0.08 0.00 0.00 32.23 33.45 3kww h LYS 58 CO 0.33 0.14 0.00 -0.40 -0.57 0.00 0.00 179.45 178.95 3kww n ASP 59 N -3.94 1.74 0.00 0.86 5.68 -1.26 -4.92 116.55 114.72 3kww n ASP 59 Ca -0.02 -1.96 0.00 0.00 -0.50 0.00 0.00 54.79 52.31 3kww n ASP 59 Cb 0.23 -0.21 0.00 0.00 -1.14 0.00 0.00 41.12 40.00 3kww n ASP 59 CO 0.00 0.00 0.00 0.79 -1.33 0.00 0.00 177.20 176.66 3kww n TRP 60 N 0.44 0.00 -2.39 2.11 7.02 -0.36 -5.02 117.44 119.24 3kww n TRP 60 Ca 0.12 0.00 -0.36 0.00 -1.02 0.00 0.00 57.50 56.24 3kww n TRP 60 Cb 0.28 0.00 -0.02 0.00 -2.42 0.00 0.00 31.31 29.15 3kww n TRP 60 CO 0.00 0.00 0.00 -1.54 -2.02 0.00 0.00 177.69 174.13 3kww s SER 61 N -3.82 6.30 0.45 -0.99 1.04 -1.26 -4.62 113.70 110.80 3kww s SER 61 Ca 0.00 2.14 -0.08 0.00 0.48 0.00 0.00 55.95 58.49 3kww s SER 61 Cb 0.00 -2.59 -0.05 0.00 0.10 0.00 0.00 66.02 63.48 3kww s SER 61 CO 0.00 -0.81 0.78 -0.36 0.98 0.00 0.00 173.24 173.83 3kww s PHE 62 N -1.69 3.52 0.00 5.02 0.08 0.48 -0.99 117.98 124.40 3kww s PHE 62 Ca 0.64 0.93 -0.03 0.00 0.12 0.00 0.00 56.93 58.58 3kww s PHE 62 Cb -0.24 -2.37 -0.01 0.00 -0.57 0.00 0.00 43.02 39.84 3kww s PHE 62 CO 0.29 -0.21 0.06 1.52 -0.10 0.00 0.00 175.22 176.78 3kww s TYR 63 N -2.58 0.11 -0.07 0.36 -0.85 -0.86 -1.83 117.35 111.63 3kww s TYR 63 Ca 0.49 -0.23 -0.13 0.00 -0.52 0.00 0.00 57.07 56.68 3kww s TYR 63 Cb -0.10 -0.09 0.03 0.00 0.38 0.00 0.00 41.96 42.17 3kww s TYR 63 CO 0.39 -0.20 0.31 -0.51 -1.52 0.00 0.00 175.55 174.03 3kww s LEU 64 N -1.12 0.82 -0.22 -3.49 1.43 -0.01 -3.78 118.68 112.31 3kww s LEU 64 Ca -0.12 0.36 -0.05 0.00 -1.03 0.00 0.00 54.13 53.28 3kww s LEU 64 Cb -0.07 1.18 -0.02 0.00 0.03 0.00 0.00 46.19 47.31 3kww s LEU 64 CO 0.00 -0.28 -0.01 -0.22 0.23 0.00 0.00 176.35 176.07 3kww s LEU 65 N -0.60 3.11 -0.13 1.79 2.96 -1.26 -1.27 118.68 123.28 3kww s LEU 65 Ca -0.07 -0.30 -0.07 0.00 -0.22 0.00 0.00 54.13 53.47 3kww s LEU 65 Cb -0.04 -1.80 -0.04 0.00 0.50 0.00 0.00 46.19 44.81 3kww s LEU 65 CO 0.02 0.00 0.14 -0.31 -1.32 0.00 0.00 176.35 174.88 3kww s TYR 66 N 1.36 3.58 -0.03 5.38 1.51 -0.21 -0.88 117.35 128.06 3kww s TYR 66 Ca 0.04 0.51 -0.22 0.00 -1.01 0.00 0.00 57.07 56.39 3kww s TYR 66 Cb -0.15 -1.97 0.04 0.00 -0.11 0.00 0.00 41.96 39.78 3kww s TYR 66 CO -0.00 0.69 0.47 1.52 -1.11 0.00 0.00 175.55 177.11 3kww s TYR 67 N -0.86 -0.38 0.06 2.71 1.13 0.06 -0.21 117.35 119.85 3kww s TYR 67 Ca 0.14 0.63 -0.16 0.00 -1.41 0.00 0.00 57.07 56.27 3kww s TYR 67 Cb -0.12 0.23 0.03 0.00 -1.10 0.00 0.00 41.96 41.00 3kww s TYR 67 CO 0.03 -0.48 0.36 -0.08 -2.51 0.00 0.00 175.55 172.87 3kww s THR 68 N -1.28 0.07 0.49 -3.49 -1.32 -0.81 -1.22 115.64 108.09 3kww s THR 68 Ca -0.12 -0.58 -0.24 0.00 -1.21 0.00 0.00 61.69 59.54 3kww s THR 68 Cb -0.03 -1.00 -0.07 0.00 -1.51 0.00 0.00 72.50 69.90 3kww s THR 68 CO 0.07 -0.32 1.38 -1.61 -2.21 0.00 0.00 174.62 171.92 3kww s GLU 69 N -2.76 3.45 0.03 7.08 2.02 -1.26 -0.42 118.70 126.85 3kww s GLU 69 Ca -0.04 2.29 -0.28 0.00 0.02 0.00 0.00 54.97 56.97 3kww s GLU 69 Cb -0.00 -2.47 0.07 0.00 0.10 0.00 0.00 34.13 31.84 3kww s GLU 69 CO -0.04 -0.96 0.67 -0.59 0.02 0.00 0.00 175.26 174.36 3kww s PHE 70 N -1.27 -0.59 -0.34 1.61 -0.71 -0.63 -4.78 117.98 111.28 3kww s PHE 70 Ca 0.66 0.75 0.02 0.00 -1.04 0.00 0.00 56.93 57.32 3kww s PHE 70 Cb -0.41 0.48 0.10 0.00 -1.21 0.00 0.00 43.02 41.97 3kww s PHE 70 CO 0.51 -0.69 0.06 0.99 -1.34 0.00 0.00 175.22 174.75 3kww s THR 71 N -2.30 2.49 0.35 -4.49 2.01 -1.26 -0.01 115.64 112.43 3kww s THR 71 Ca -0.05 -2.19 -0.29 0.00 0.31 0.00 0.00 61.69 59.48 3kww s THR 71 Cb -0.00 -2.76 -0.11 0.00 0.01 0.00 0.00 72.50 69.64 3kww s THR 71 CO -0.00 -0.54 1.50 -2.84 -0.69 0.00 0.00 174.62 172.05 3kww s PRO 72 N 0.98 4.12 0.43 4.92 0.02 -1.26 -4.75 135.00 139.46 3kww s PRO 72 Ca 0.08 2.56 0.03 0.00 0.02 0.00 0.00 61.00 63.69 3kww s PRO 72 Cb -0.20 -2.99 -0.03 0.00 0.02 0.00 0.00 34.50 31.31 3kww s PRO 72 CO -0.07 -0.54 0.08 0.95 -0.33 0.00 0.00 177.00 177.10 3kww s THR 73 N -0.87 0.87 0.26 0.99 -4.23 -1.26 -0.16 115.64 111.24 3kww s THR 73 Ca 0.55 -2.00 0.03 0.00 -1.18 0.00 0.00 61.69 59.09 3kww s THR 73 Cb -0.46 -2.38 0.01 0.00 1.34 0.00 0.00 72.50 71.01 3kww s THR 73 CO 0.59 0.00 1.64 1.05 -0.54 0.00 0.00 174.62 177.36 3kww h GLU 74 N 1.71 0.36 0.00 3.99 4.11 -1.97 -3.34 114.58 119.44 3kww h GLU 74 Ca -0.39 -0.18 -0.01 0.00 0.07 0.00 0.00 59.36 58.85 3kww h GLU 74 Cb 1.28 0.01 -0.00 0.00 0.50 0.00 0.00 28.75 30.53 3kww h GLU 74 CO 0.64 0.73 -2.01 1.63 0.07 0.00 0.00 179.01 180.08 3kww n LYS 75 N -4.00 0.66 -2.39 1.06 5.02 -1.26 -4.94 118.16 112.31 3kww n LYS 75 Ca -0.02 -0.19 -0.42 0.00 -2.02 0.00 0.00 58.31 55.66 3kww n LYS 75 Cb 0.52 -1.52 -0.03 0.00 -0.02 0.00 0.00 35.03 33.98 3kww n LYS 75 CO 0.00 0.00 0.00 -0.51 -0.52 0.00 0.00 177.40 176.37 3kww s ASP 76 N -4.53 7.03 -0.22 4.39 1.01 -1.26 -5.02 116.67 118.07 3kww s ASP 76 Ca -0.08 2.02 -0.10 0.00 0.71 0.00 0.00 52.55 55.10 3kww s ASP 76 Cb 0.14 -2.58 -0.05 0.00 1.01 0.00 0.00 42.92 41.44 3kww s ASP 76 CO 0.90 -0.52 0.14 -0.70 0.21 0.00 0.00 175.17 175.20 3kww s GLU 77 N 1.33 4.08 0.03 8.23 2.56 -1.26 -4.72 118.70 128.96 3kww s GLU 77 Ca 0.59 -0.27 0.08 0.00 0.00 0.00 0.00 54.97 55.37 3kww s GLU 77 Cb -0.30 -3.46 -0.03 0.00 2.00 0.00 0.00 34.13 32.34 3kww s GLU 77 CO 0.28 0.15 -0.22 0.71 -0.56 0.00 0.00 175.26 175.62 3kww s TYR 78 N 0.79 2.46 0.16 5.30 2.02 -1.26 0.94 117.35 127.76 3kww s TYR 78 Ca 0.07 -0.33 -0.13 0.00 -0.37 0.00 0.00 57.07 56.32 3kww s TYR 78 Cb -0.13 -1.45 0.01 0.00 -0.40 0.00 0.00 41.96 40.00 3kww s TYR 78 CO 0.02 0.18 0.37 0.00 -1.57 0.00 0.00 175.55 174.55 3kww s ALA 79 N -0.84 -0.48 -0.10 3.71 0.00 -0.70 -0.49 121.76 122.87 3kww s ALA 79 Ca 0.13 -0.51 0.00 0.00 0.00 0.00 0.00 51.96 51.58 3kww s ALA 79 Cb -0.10 0.79 -0.02 0.00 0.00 0.00 0.00 23.12 23.78 3kww s ALA 79 CO 0.03 -0.68 -0.09 0.00 0.00 0.00 0.00 175.76 175.02 3kww s ARG 81 N -0.27 3.30 -0.10 0.00 3.52 0.91 -0.39 118.95 125.91 3kww s ARG 81 Ca 0.03 -0.67 0.03 0.00 -0.13 0.00 0.00 55.73 54.99 3kww s ARG 81 Cb -0.13 -2.89 0.01 0.00 -1.56 0.00 0.00 34.95 30.37 3kww s ARG 81 CO 0.03 -0.17 -0.21 0.08 -0.81 0.00 0.00 175.30 174.22 3kww s VAL 82 N 1.35 1.86 0.04 7.11 1.01 0.24 -0.84 120.40 131.17 3kww s VAL 82 Ca 0.04 -0.89 0.09 0.00 0.00 0.00 0.00 61.98 61.22 3kww s VAL 82 Cb -0.14 -1.63 -0.03 0.00 0.00 0.00 0.00 36.38 34.58 3kww s VAL 82 CO -0.05 0.52 -0.26 0.21 0.00 0.00 0.00 175.10 175.52 3kww s ASN 83 N 0.54 3.10 0.07 3.32 3.84 -0.04 -0.04 114.94 125.73 3kww s ASN 83 Ca -0.15 -0.58 -0.20 0.00 0.21 0.00 0.00 52.86 52.14 3kww s ASN 83 Cb -0.17 -0.28 0.05 0.00 -0.55 0.00 0.00 41.25 40.29 3kww s ASN 83 CO 0.05 0.26 0.47 -2.28 -2.79 0.00 0.00 177.10 172.81 3kww s HIS 84 N -0.79 -0.34 0.54 0.43 5.65 -1.26 -1.34 115.29 118.18 3kww s HIS 84 Ca 0.11 0.29 0.25 0.00 0.25 0.00 0.00 55.06 55.96 3kww s HIS 84 Cb -0.10 0.30 1.44 0.00 -1.18 0.00 0.00 32.58 33.04 3kww s HIS 84 CO 0.02 -0.64 2.04 -0.24 -0.65 0.00 0.00 174.74 175.27 3kww h VAL 85 N 2.74 0.71 0.00 0.89 3.04 -1.95 -0.73 116.25 120.94 3kww h VAL 85 Ca -0.32 0.00 -0.05 0.00 -1.01 0.00 0.00 66.70 65.32 3kww h VAL 85 Cb 1.22 0.80 -0.01 0.00 -2.01 0.00 0.00 31.29 31.30 3kww h VAL 85 CO 0.43 0.00 -0.25 0.71 -1.01 0.00 0.00 177.57 177.45 3kww h THR 86 N 0.00 0.57 -3.33 3.17 1.35 -1.91 -3.44 112.91 109.32 3kww h THR 86 Ca 0.16 -1.24 -0.60 0.00 -0.55 0.00 0.00 66.41 64.19 3kww h THR 86 Cb 0.71 1.85 -0.11 0.00 -1.73 0.00 0.00 68.15 68.86 3kww h THR 86 CO -0.00 0.24 -0.40 -0.76 -0.25 0.00 0.00 175.52 174.35 3kww s LEU 87 N -6.72 4.21 0.29 3.87 1.43 -0.28 -4.98 118.68 116.49 3kww s LEU 87 Ca 0.01 0.36 0.15 0.00 -1.03 0.00 0.00 54.13 53.62 3kww s LEU 87 Cb 0.10 -2.25 0.28 0.00 0.03 0.00 0.00 46.19 44.35 3kww s LEU 87 CO 0.65 0.11 1.54 0.77 0.23 0.00 0.00 176.35 179.65 3kww h SER 88 N 6.83 0.00 -4.48 2.29 4.64 -1.85 -3.42 113.55 117.56 3kww h SER 88 Ca -0.40 0.00 -0.31 0.00 -0.47 0.00 0.00 61.79 60.61 3kww h SER 88 Cb 1.16 0.00 -0.24 0.00 -0.31 0.00 0.00 62.40 63.01 3kww h SER 88 CO 0.74 0.54 -0.75 -1.10 -0.87 0.00 0.00 176.83 175.40 3kww s GLN 89 N -3.21 0.54 0.29 4.77 1.11 -1.26 -5.13 119.66 116.77 3kww s GLN 89 Ca 0.02 -0.60 -0.30 0.00 0.01 0.00 0.00 55.36 54.49 3kww s GLN 89 Cb 0.10 -0.39 -0.12 0.00 -1.01 0.00 0.00 33.01 31.58 3kww s GLN 89 CO 0.74 0.09 1.46 -2.30 0.01 0.00 0.00 175.29 175.28 3kww n PRO 90 N 1.91 2.34 -3.62 2.91 -0.02 -1.26 -4.93 135.00 132.33 3kww n PRO 90 Ca -0.20 0.83 -0.37 0.00 -2.02 0.00 0.00 63.50 61.74 3kww n PRO 90 Cb 0.56 -2.52 -0.11 0.00 -0.02 0.00 0.00 33.50 31.41 3kww n PRO 90 CO 0.00 0.00 0.00 0.21 1.98 0.00 0.00 175.50 177.69 3kww s LYS 91 N -0.83 3.96 -0.22 -0.52 2.20 0.95 -4.88 119.74 120.40 3kww s LYS 91 Ca 0.63 -0.32 -0.12 0.00 -0.36 0.00 0.00 55.97 55.80 3kww s LYS 91 Cb -0.57 -3.61 -0.05 0.00 -1.51 0.00 0.00 37.83 32.10 3kww s LYS 91 CO 0.53 -0.11 0.24 0.42 -0.36 0.00 0.00 175.35 176.07 3kww s ILE 92 N 1.56 5.30 -0.18 5.43 1.01 -1.26 -0.59 121.20 132.47 3kww s ILE 92 Ca 0.07 0.37 0.00 0.00 0.00 0.00 0.00 60.65 61.10 3kww s ILE 92 Cb -0.15 -3.58 0.01 0.00 0.01 0.00 0.00 42.46 38.75 3kww s ILE 92 CO 0.09 0.32 -0.17 -0.69 0.00 0.00 0.00 174.94 174.49 3kww s VAL 93 N 1.10 2.37 0.36 2.92 1.01 0.47 -4.96 120.40 123.67 3kww s VAL 93 Ca 0.12 -0.84 -0.25 0.00 0.00 0.00 0.00 61.98 61.01 3kww s VAL 93 Cb -0.14 -2.01 -0.10 0.00 0.00 0.00 0.00 36.38 34.13 3kww s VAL 93 CO 0.05 0.52 0.95 -0.54 0.00 0.00 0.00 175.10 176.08 3kww s LYS 94 N 1.20 4.47 -0.12 2.72 1.02 -1.26 -0.12 119.74 127.65 3kww s LYS 94 Ca 0.02 1.27 -0.29 0.00 0.02 0.00 0.00 55.97 56.99 3kww s LYS 94 Cb -0.14 -2.61 -0.02 0.00 -0.52 0.00 0.00 37.83 34.54 3kww s LYS 94 CO -0.08 0.18 1.20 -0.46 -0.92 0.00 0.00 175.35 175.26 3kww s TRP 95 N -1.78 3.09 -0.21 3.18 -0.00 0.35 -4.83 118.94 118.74 3kww s TRP 95 Ca 0.54 1.18 -0.00 0.00 -0.00 0.00 0.00 56.10 57.82 3kww s TRP 95 Cb -0.16 -3.42 0.02 0.00 -0.00 0.00 0.00 33.47 29.91 3kww s TRP 95 CO 0.21 -1.31 -0.13 0.34 -0.00 0.00 0.00 176.95 176.06 3kww s ASP 96 N 1.63 3.73 0.21 5.86 -1.08 -1.26 -4.79 116.67 120.96 3kww s ASP 96 Ca 0.54 -0.70 0.19 0.00 -0.52 0.00 0.00 52.55 52.05 3kww s ASP 96 Cb -0.22 -1.58 0.88 0.00 -1.46 0.00 0.00 42.92 40.54 3kww s ASP 96 CO 0.17 -0.05 1.59 -2.11 0.52 0.00 0.00 175.17 175.29 3kww n ARG 97 N 4.65 0.13 -0.64 4.34 1.85 -1.26 -1.02 116.66 124.71 3kww n ARG 97 Ca -0.19 0.47 0.06 0.00 -1.00 0.00 0.00 57.85 57.18 3kww n ARG 97 Cb 0.49 -1.80 0.30 0.00 -1.05 0.00 0.00 32.46 30.40 3kww n ARG 97 CO 0.00 0.00 0.00 -0.25 -0.01 0.00 0.00 177.63 177.37 3kww n ASP 98 N -2.06 4.44 0.00 2.89 8.00 -1.26 -4.90 116.55 123.66 3kww n ASP 98 Ca 0.01 -2.63 0.00 0.00 0.71 0.00 0.00 54.79 52.88 3kww n ASP 98 Cb 0.14 -0.61 0.00 0.00 -0.02 0.00 0.00 41.12 40.63 3kww n ASP 98 CO 0.00 0.00 0.00 0.23 -0.39 0.00 0.00 177.20 177.04