#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3c8k n GLN 2 N 0.00 0.00 -4.84 0.38 7.27 -1.19 -5.11 117.38 113.88 3c8k n GLN 2 Ca 0.00 0.46 -0.28 0.00 0.07 0.00 0.00 57.00 57.25 3c8k n GLN 2 Cb 0.00 -0.49 -0.17 0.00 2.41 0.00 0.00 30.24 32.00 3c8k n GLN 2 CO 0.00 0.00 0.00 0.15 0.07 0.00 0.00 177.06 177.28 3c8k s LYS 3 N -1.85 2.27 0.05 3.69 3.01 -0.29 -4.90 119.74 121.72 3c8k s LYS 3 Ca 0.00 -0.61 -0.31 0.00 -1.01 0.00 0.00 55.97 54.04 3c8k s LYS 3 Cb 0.00 -1.79 -0.06 0.00 -1.01 0.00 0.00 37.83 34.97 3c8k s LYS 3 CO 0.00 0.09 1.36 0.99 0.51 0.00 0.00 175.35 178.30 3c8k s THR 4 N 0.54 3.62 0.45 2.17 2.01 -1.26 -1.67 115.64 121.49 3c8k s THR 4 Ca -0.16 1.10 -0.25 0.00 0.31 0.00 0.00 61.69 62.68 3c8k s THR 4 Cb -0.17 -3.71 -0.08 0.00 0.01 0.00 0.00 72.50 68.56 3c8k s THR 4 CO 0.06 0.05 1.40 -2.16 -0.69 0.00 0.00 174.62 173.28 3c8k s PRO 5 N 1.69 3.72 0.04 4.92 0.04 -1.26 -4.50 135.00 139.64 3c8k s PRO 5 Ca 0.63 2.36 -0.04 0.00 0.04 0.00 0.00 61.00 64.00 3c8k s PRO 5 Cb -0.33 -2.66 -0.05 0.00 0.04 0.00 0.00 34.50 31.50 3c8k s PRO 5 CO 0.28 -0.77 0.26 -0.65 0.04 0.00 0.00 177.00 176.16 3c8k s GLN 6 N -2.43 3.52 -0.07 4.56 -1.52 0.60 -4.90 119.66 119.42 3c8k s GLN 6 Ca 0.61 -0.22 0.01 0.00 -1.95 0.00 0.00 55.36 53.81 3c8k s GLN 6 Cb -0.43 -3.03 0.02 0.00 -0.22 0.00 0.00 33.01 29.36 3c8k s GLN 6 CO 0.55 0.61 -0.08 0.42 -0.25 0.00 0.00 175.29 176.54 3c8k s ILE 7 N -1.43 0.85 -0.08 1.08 1.01 -1.26 -0.65 121.20 120.72 3c8k s ILE 7 Ca 0.32 -0.27 0.04 0.00 0.00 0.00 0.00 60.65 60.73 3c8k s ILE 7 Cb -0.13 -0.84 0.00 0.00 0.01 0.00 0.00 42.46 41.50 3c8k s ILE 7 CO 0.21 0.31 -0.21 -1.10 0.00 0.00 0.00 174.94 174.15 3c8k s GLN 8 N 1.05 2.55 -0.20 2.79 -0.21 -0.50 -4.98 119.66 120.16 3c8k s GLN 8 Ca -0.08 -0.76 0.01 0.00 0.02 0.00 0.00 55.36 54.55 3c8k s GLN 8 Cb -0.14 -2.01 0.03 0.00 1.00 0.00 0.00 33.01 31.89 3c8k s GLN 8 CO -0.00 0.19 -0.16 0.08 -2.12 0.00 0.00 175.29 173.28 3c8k s VAL 9 N 0.29 1.97 0.10 1.09 1.01 -1.26 -0.46 120.40 123.14 3c8k s VAL 9 Ca -0.14 -1.09 -0.13 0.00 0.00 0.00 0.00 61.98 60.62 3c8k s VAL 9 Cb -0.16 -1.90 0.02 0.00 0.00 0.00 0.00 36.38 34.34 3c8k s VAL 9 CO 0.06 0.34 0.32 -0.72 0.00 0.00 0.00 175.10 175.10 3c8k s TYR 10 N 1.28 -0.08 0.34 5.22 1.13 -0.60 -4.46 117.35 120.19 3c8k s TYR 10 Ca 0.01 -0.25 -0.13 0.00 -1.41 0.00 0.00 57.07 55.29 3c8k s TYR 10 Cb -0.15 0.13 -0.08 0.00 -1.10 0.00 0.00 41.96 40.76 3c8k s TYR 10 CO -0.10 -0.62 0.72 -1.54 -2.51 0.00 0.00 175.55 171.50 3c8k s SER 11 N -2.72 6.67 0.22 -0.18 1.04 -1.26 -0.06 113.70 117.40 3c8k s SER 11 Ca 0.03 1.18 0.00 0.00 0.48 0.00 0.00 55.95 57.63 3c8k s SER 11 Cb 0.03 -2.33 0.22 0.00 0.10 0.00 0.00 66.02 64.03 3c8k s SER 11 CO -0.11 -0.25 1.57 -0.09 0.98 0.00 0.00 173.24 175.34 3c8k h ARG 12 N 1.94 0.46 -5.85 4.02 2.43 -1.43 -3.46 114.38 112.48 3c8k h ARG 12 Ca -0.48 -0.26 -0.52 0.00 -0.81 0.00 0.00 59.98 57.92 3c8k h ARG 12 Cb 1.18 0.02 -0.15 0.00 -0.42 0.00 0.00 29.97 30.60 3c8k h ARG 12 CO 0.65 0.85 -0.75 -1.01 -1.51 0.00 0.00 179.97 178.20 3c8k s HIS 13 N -4.06 1.94 -0.15 2.20 3.76 -1.26 -5.06 115.29 112.67 3c8k s HIS 13 Ca -0.06 -0.47 -0.37 0.00 -0.15 0.00 0.00 55.06 54.00 3c8k s HIS 13 Cb 0.12 -0.88 -0.14 0.00 1.11 0.00 0.00 32.58 32.79 3c8k s HIS 13 CO 0.82 0.49 1.75 -2.30 -0.85 0.00 0.00 174.74 174.65 3c8k n PRO 14 N -0.41 1.60 -2.58 8.40 -0.02 -1.26 -4.86 135.00 135.88 3c8k n PRO 14 Ca -0.07 0.59 -0.42 0.00 -2.02 0.00 0.00 63.50 61.57 3c8k n PRO 14 Cb 0.60 -2.33 -0.02 0.00 -0.02 0.00 0.00 33.50 31.72 3c8k n PRO 14 CO 0.00 0.00 0.00 -1.25 1.98 0.00 0.00 175.50 176.23 3c8k s PRO 15 N 3.30 3.58 -0.20 0.52 0.04 -1.26 -5.01 135.00 135.97 3c8k s PRO 15 Ca 0.94 0.38 -0.08 0.00 0.04 0.00 0.00 61.00 62.27 3c8k s PRO 15 Cb -0.89 -3.98 -0.04 0.00 0.04 0.00 0.00 34.50 29.62 3c8k s PRO 15 CO 0.57 -1.59 0.09 -1.21 0.04 0.00 0.00 177.00 174.90 3c8k s GLU 16 N 4.81 3.97 0.17 4.56 8.01 -1.26 -5.07 118.70 133.89 3c8k s GLU 16 Ca 0.45 -0.34 -0.33 0.00 0.01 0.00 0.00 54.97 54.77 3c8k s GLU 16 Cb -0.07 -3.31 -0.13 0.00 -4.31 0.00 0.00 34.13 26.31 3c8k s GLU 16 CO 0.28 0.18 1.66 0.09 0.01 0.00 0.00 175.26 177.48 3c8k n ASN 17 N 3.84 3.50 0.00 -0.19 3.02 -1.26 -1.24 115.26 122.93 3c8k n ASN 17 Ca -0.16 1.07 0.00 0.00 -0.03 0.00 0.00 54.58 55.45 3c8k n ASN 17 Cb 0.52 -1.49 0.00 0.00 -0.61 0.00 0.00 39.78 38.20 3c8k n ASN 17 CO 0.00 0.00 0.00 0.61 -2.62 0.00 0.00 177.26 175.25 3c8k n GLY 18 N 3.70 2.97 3.67 7.41 0.00 -0.35 -4.97 105.19 117.61 3c8k n GLY 18 Ca 0.17 0.00 -0.43 0.00 0.00 0.00 0.00 46.02 45.76 3c8k n GLY 18 CO 0.00 0.00 0.00 1.25 0.00 0.00 0.00 173.32 174.57 3c8k s LYS 19 N -0.00 4.29 0.66 1.61 2.36 -0.37 -4.95 119.74 123.33 3c8k s LYS 19 Ca 0.00 1.48 -0.17 0.00 -2.55 0.00 0.00 55.97 54.72 3c8k s LYS 19 Cb 0.00 -3.65 -0.00 0.00 -1.05 0.00 0.00 37.83 33.13 3c8k s LYS 19 CO 0.00 -0.58 1.26 -1.25 1.55 0.00 0.00 175.35 176.33 3c8k s PRO 20 N 3.00 2.50 0.00 4.03 0.04 -1.26 -4.18 135.00 139.13 3c8k s PRO 20 Ca 0.49 1.96 0.00 0.00 0.04 0.00 0.00 61.00 63.48 3c8k s PRO 20 Cb -0.18 -1.85 0.00 0.00 0.04 0.00 0.00 34.50 32.51 3c8k s PRO 20 CO 0.12 -1.61 0.00 -1.71 0.04 0.00 0.00 177.00 173.84 3c8k n ASN 21 N -2.07 0.00 -3.97 6.66 2.85 0.51 -4.99 115.26 114.25 3c8k n ASN 21 Ca 0.15 -0.82 -0.21 0.00 -0.11 0.00 0.00 54.58 53.60 3c8k n ASN 21 Cb 0.49 0.00 -0.16 0.00 1.24 0.00 0.00 39.78 41.35 3c8k n ASN 21 CO 0.00 0.00 0.00 -0.63 -2.11 0.00 0.00 177.26 174.52 3c8k s ILE 22 N -2.89 0.75 -0.14 -1.44 1.01 -1.26 -1.62 121.20 115.60 3c8k s ILE 22 Ca 0.00 -0.31 -0.02 0.00 0.00 0.00 0.00 60.65 60.33 3c8k s ILE 22 Cb 0.00 -0.69 -0.02 0.00 0.01 0.00 0.00 42.46 41.76 3c8k s ILE 22 CO 0.00 0.25 -0.08 -0.22 0.00 0.00 0.00 174.94 174.88 3c8k s LEU 23 N 0.44 2.98 -0.01 2.97 2.96 0.09 -0.97 118.68 127.15 3c8k s LEU 23 Ca -0.07 -0.23 0.02 0.00 -0.22 0.00 0.00 54.13 53.63 3c8k s LEU 23 Cb -0.11 -1.69 -0.03 0.00 0.50 0.00 0.00 46.19 44.85 3c8k s LEU 23 CO 0.01 0.17 -0.04 0.20 -1.32 0.00 0.00 176.35 175.37 3c8k s ASN 24 N 0.33 4.84 -0.19 3.68 0.01 0.91 -1.52 114.94 123.00 3c8k s ASN 24 Ca -0.07 -0.07 0.00 0.00 -0.71 0.00 0.00 52.86 52.01 3c8k s ASN 24 Cb -0.15 -1.20 0.05 0.00 0.41 0.00 0.00 41.25 40.36 3c8k s ASN 24 CO 0.04 0.29 -0.07 0.00 -1.51 0.00 0.00 177.10 175.86 3c8k s TYR 26 N 1.50 3.29 -0.21 0.00 5.04 0.39 -0.40 117.35 126.95 3c8k s TYR 26 Ca -0.02 -1.68 -0.02 0.00 -2.44 0.00 0.00 57.07 52.91 3c8k s TYR 26 Cb -0.16 -2.31 0.01 0.00 0.35 0.00 0.00 41.96 39.84 3c8k s TYR 26 CO -0.08 -0.78 -0.09 0.08 -1.34 0.00 0.00 175.55 173.34 3c8k s VAL 27 N 1.32 2.90 0.24 3.14 1.01 -0.44 -1.42 120.40 127.16 3c8k s VAL 27 Ca -0.02 -0.72 0.01 0.00 0.00 0.00 0.00 61.98 61.25 3c8k s VAL 27 Cb -0.20 -2.32 -0.04 0.00 0.00 0.00 0.00 36.38 33.81 3c8k s VAL 27 CO 0.01 0.42 0.13 0.42 0.00 0.00 0.00 175.10 176.07 3c8k s THR 28 N 1.40 0.27 -1.25 3.92 -4.23 0.17 -1.17 115.64 114.74 3c8k s THR 28 Ca 0.05 -2.00 -0.03 0.00 -1.18 0.00 0.00 61.69 58.53 3c8k s THR 28 Cb -0.14 -2.56 0.00 0.00 1.34 0.00 0.00 72.50 71.14 3c8k s THR 28 CO -0.06 0.00 0.36 0.00 -0.54 0.00 0.00 174.62 174.38 3c8k n GLN 29 N -0.41 -3.23 -4.35 3.99 6.02 -0.36 -0.30 117.38 118.75 3c8k n GLN 29 Ca 0.01 0.73 -0.21 0.00 -0.01 0.00 0.00 57.00 57.52 3c8k n GLN 29 Cb 0.66 -5.16 -0.11 0.00 1.02 0.00 0.00 30.24 26.65 3c8k n GLN 29 CO 0.00 0.00 0.00 -0.59 -1.01 0.00 0.00 177.06 175.46 3c8k s PHE 30 N -2.98 1.83 -0.29 1.08 -0.71 -1.20 -4.44 117.98 111.27 3c8k s PHE 30 Ca 0.18 -0.49 0.03 0.00 -1.04 0.00 0.00 56.93 55.61 3c8k s PHE 30 Cb -0.08 -0.88 0.20 0.00 -1.21 0.00 0.00 43.02 41.05 3c8k s PHE 30 CO 0.22 0.38 0.60 -1.58 -1.34 0.00 0.00 175.22 173.50 3c8k s HIS 31 N -2.42 -1.74 0.22 3.49 2.46 -0.67 -1.32 115.29 115.31 3c8k s HIS 31 Ca 0.20 1.39 0.10 0.00 0.47 0.00 0.00 55.06 57.22 3c8k s HIS 31 Cb -0.04 0.44 -0.04 0.00 -0.13 0.00 0.00 32.58 32.81 3c8k s HIS 31 CO 0.08 -0.99 -0.10 -1.25 -2.47 0.00 0.00 174.74 170.01 3c8k s PRO 32 N 2.85 2.02 0.09 2.88 0.05 -1.26 -1.14 135.00 140.48 3c8k s PRO 32 Ca 0.15 -1.40 0.12 0.00 0.05 0.00 0.00 61.00 59.93 3c8k s PRO 32 Cb -0.12 -2.08 0.56 0.00 0.05 0.00 0.00 34.50 32.91 3c8k s PRO 32 CO -0.24 0.40 1.39 -0.35 0.05 0.00 0.00 177.00 178.25 3c8k n PRO 33 N -0.28 0.05 -2.29 0.56 -0.04 -1.26 -4.67 135.00 127.06 3c8k n PRO 33 Ca -0.09 0.41 -0.42 0.00 -0.04 0.00 0.00 63.50 63.36 3c8k n PRO 33 Cb 0.57 -1.63 -0.03 0.00 -0.04 0.00 0.00 33.50 32.38 3c8k n PRO 33 CO 0.00 0.00 0.00 -1.58 -0.04 0.00 0.00 175.50 173.88 3c8k s HIS 34 N -3.13 3.20 -0.01 0.54 2.46 -1.26 -4.99 115.29 112.10 3c8k s HIS 34 Ca 0.03 1.05 -0.21 0.00 0.47 0.00 0.00 55.06 56.40 3c8k s HIS 34 Cb 0.06 -3.57 0.04 0.00 -0.13 0.00 0.00 32.58 28.98 3c8k s HIS 34 CO 0.19 -1.94 0.46 -1.50 -2.47 0.00 0.00 174.74 169.48 3c8k s ILE 35 N 1.53 0.04 -0.13 0.89 2.07 -1.26 -4.64 121.20 119.70 3c8k s ILE 35 Ca 0.62 -0.30 0.01 0.00 -1.41 0.00 0.00 60.65 59.56 3c8k s ILE 35 Cb -0.32 -0.84 0.02 0.00 0.13 0.00 0.00 42.46 41.45 3c8k s ILE 35 CO 0.28 -0.17 -0.13 -0.70 -1.91 0.00 0.00 174.94 172.32 3c8k s GLU 36 N -1.64 2.08 -0.11 3.50 2.12 -0.47 -5.00 118.70 119.17 3c8k s GLU 36 Ca -0.10 -0.48 0.03 0.00 0.36 0.00 0.00 54.97 54.78 3c8k s GLU 36 Cb -0.02 -1.90 0.00 0.00 0.26 0.00 0.00 34.13 32.48 3c8k s GLU 36 CO 0.04 -0.18 -0.22 0.42 -0.54 0.00 0.00 175.26 174.77 3c8k s ILE 37 N 1.36 1.99 0.16 -3.70 1.01 -1.26 -0.64 121.20 120.12 3c8k s ILE 37 Ca 0.01 -0.96 0.10 0.00 0.00 0.00 0.00 60.65 59.80 3c8k s ILE 37 Cb -0.13 -1.74 -0.04 0.00 0.01 0.00 0.00 42.46 40.56 3c8k s ILE 37 CO -0.07 0.54 -0.19 -1.10 0.00 0.00 0.00 174.94 174.13 3c8k s GLN 38 N 0.54 1.73 -0.16 2.79 -0.21 0.10 -4.97 119.66 119.47 3c8k s GLN 38 Ca -0.14 -1.35 0.00 0.00 0.02 0.00 0.00 55.36 53.89 3c8k s GLN 38 Cb -0.17 -2.01 0.00 0.00 1.00 0.00 0.00 33.01 31.84 3c8k s GLN 38 CO 0.05 0.43 -0.16 -1.64 -2.12 0.00 0.00 175.29 171.85 3c8k s MET 39 N -2.53 3.15 -0.17 2.91 -1.94 -1.26 -0.86 119.30 118.61 3c8k s MET 39 Ca 0.21 -0.77 -0.05 0.00 -1.71 0.00 0.00 55.69 53.37 3c8k s MET 39 Cb -0.09 -2.62 -0.03 0.00 2.01 0.00 0.00 34.83 34.10 3c8k s MET 39 CO 0.11 -0.06 -0.00 -0.51 -0.01 0.00 0.00 175.02 174.55 3c8k s LEU 40 N 0.99 3.41 -0.25 -0.03 1.43 0.15 -0.40 118.68 123.97 3c8k s LEU 40 Ca -0.02 -0.08 -0.07 0.00 -1.03 0.00 0.00 54.13 52.93 3c8k s LEU 40 Cb -0.15 -1.84 -0.02 0.00 0.03 0.00 0.00 46.19 44.21 3c8k s LEU 40 CO -0.03 0.16 0.05 -0.75 0.23 0.00 0.00 176.35 176.00 3c8k s LYS 41 N 0.44 3.52 0.00 1.70 2.20 0.14 -0.33 119.74 127.41 3c8k s LYS 41 Ca -0.02 -0.56 0.00 0.00 -0.36 0.00 0.00 55.97 55.04 3c8k s LYS 41 Cb -0.14 -3.27 0.00 0.00 -1.51 0.00 0.00 37.83 32.92 3c8k s LYS 41 CO 0.02 -0.22 0.00 0.09 -0.36 0.00 0.00 175.35 174.88 3c8k n ASN 42 N 4.89 0.00 0.00 1.43 3.02 0.51 -0.28 115.26 124.84 3c8k n ASN 42 Ca -0.16 0.00 0.00 0.00 -0.03 0.00 0.00 54.58 54.39 3c8k n ASN 42 Cb 0.51 -0.00 0.00 0.00 -0.61 0.00 0.00 39.78 39.67 3c8k n ASN 42 CO 0.00 0.00 0.00 0.61 -2.62 0.00 0.00 177.26 175.25 3c8k n GLY 43 N -0.01 0.00 3.79 7.41 0.00 -1.26 -4.88 105.19 110.24 3c8k n GLY 43 Ca 0.00 0.00 -0.36 0.00 0.00 0.00 0.00 46.02 45.66 3c8k n GLY 43 CO 0.00 0.00 0.00 1.25 0.00 0.00 0.00 173.32 174.57 3c8k s LYS 44 N 0.00 3.91 0.33 1.61 2.20 0.62 -4.97 119.74 123.44 3c8k s LYS 44 Ca 0.00 -0.10 -0.29 0.00 -0.36 0.00 0.00 55.97 55.21 3c8k s LYS 44 Cb 0.00 -3.33 -0.11 0.00 -1.51 0.00 0.00 37.83 32.88 3c8k s LYS 44 CO 0.00 0.49 1.55 1.63 -0.36 0.00 0.00 175.35 178.66 3c8k n LYS 45 N 2.87 2.69 -3.03 4.03 5.02 -1.26 0.25 118.16 128.73 3c8k n LYS 45 Ca -0.17 0.95 -0.42 0.00 -2.02 0.00 0.00 58.31 56.66 3c8k n LYS 45 Cb 0.53 -2.71 -0.06 0.00 -0.02 0.00 0.00 35.03 32.77 3c8k n LYS 45 CO 0.00 0.00 0.00 0.42 -0.52 0.00 0.00 177.40 177.30 3c8k s ILE 46 N -0.53 4.83 0.13 -0.18 1.01 0.46 -4.83 121.20 122.09 3c8k s ILE 46 Ca 0.59 0.82 -0.35 0.00 0.00 0.00 0.00 60.65 61.71 3c8k s ILE 46 Cb -0.49 -4.12 -0.15 0.00 0.01 0.00 0.00 42.46 37.71 3c8k s ILE 46 CO 0.56 -0.32 1.45 -0.81 0.00 0.00 0.00 174.94 175.81 3c8k n PRO 47 N 6.18 1.63 -3.29 2.79 -0.04 -1.26 -3.42 135.00 137.59 3c8k n PRO 47 Ca 0.01 0.59 -0.31 0.00 -0.04 0.00 0.00 63.50 63.75 3c8k n PRO 47 Cb 0.48 -2.29 0.02 0.00 -0.04 0.00 0.00 33.50 31.68 3c8k n PRO 47 CO 0.00 0.00 0.00 0.36 -0.04 0.00 0.00 175.50 175.82 3c8k n LYS 48 N 2.90 -1.56 -2.02 0.54 0.00 -1.26 -4.95 118.16 111.81 3c8k n LYS 48 Ca 0.17 1.06 -0.39 0.00 -0.00 0.00 0.00 58.31 59.15 3c8k n LYS 48 Cb 0.24 -1.76 0.00 0.00 -0.00 0.00 0.00 35.03 33.52 3c8k n LYS 48 CO 0.00 0.00 0.00 0.08 0.00 0.00 0.00 177.40 177.48 3c8k s VAL 49 N -1.68 2.57 -0.02 0.58 1.01 -1.22 -5.00 120.40 116.63 3c8k s VAL 49 Ca 0.24 0.48 -0.25 0.00 0.00 0.00 0.00 61.98 62.45 3c8k s VAL 49 Cb -0.02 -3.27 -0.04 0.00 0.00 0.00 0.00 36.38 33.04 3c8k s VAL 49 CO 0.76 0.05 0.78 -1.61 0.00 0.00 0.00 175.10 175.07 3c8k s GLU 50 N -2.45 4.48 -0.18 2.72 2.02 -0.76 -4.93 118.70 119.60 3c8k s GLU 50 Ca 0.61 1.04 -0.05 0.00 0.02 0.00 0.00 54.97 56.59 3c8k s GLU 50 Cb -0.37 -3.43 -0.03 0.00 0.10 0.00 0.00 34.13 30.40 3c8k s GLU 50 CO 0.47 0.10 0.01 -1.64 0.02 0.00 0.00 175.26 174.22 3c8k s MET 51 N 0.60 3.73 1.08 1.61 -1.94 -1.26 -0.92 119.30 122.20 3c8k s MET 51 Ca 0.41 -0.47 -0.13 0.00 -1.71 0.00 0.00 55.69 53.78 3c8k s MET 51 Cb -0.19 -3.08 0.23 0.00 2.01 0.00 0.00 34.83 33.80 3c8k s MET 51 CO 0.21 0.14 1.07 -1.54 -0.01 0.00 0.00 175.02 174.90 3c8k s SER 52 N 0.67 1.84 0.51 3.03 1.04 0.74 -5.01 113.70 116.52 3c8k s SER 52 Ca 0.00 1.18 -0.18 0.00 0.48 0.00 0.00 55.95 57.44 3c8k s SER 52 Cb -0.14 -1.84 -0.07 0.00 0.10 0.00 0.00 66.02 64.06 3c8k s SER 52 CO 0.02 -3.62 1.01 -1.81 0.98 0.00 0.00 173.24 169.82 3c8k s ASP 53 N -3.24 6.40 0.45 7.02 1.01 -1.26 -4.65 116.67 122.40 3c8k s ASP 53 Ca 0.67 1.73 -0.21 0.00 0.71 0.00 0.00 52.55 55.45 3c8k s ASP 53 Cb -0.19 -2.53 -0.10 0.00 1.01 0.00 0.00 42.92 41.10 3c8k s ASP 53 CO 0.59 -0.74 0.98 -0.32 0.21 0.00 0.00 175.17 175.90 3c8k s MET 54 N -3.73 4.09 0.29 8.23 1.75 -1.26 -4.67 119.30 124.00 3c8k s MET 54 Ca 0.62 1.21 -0.06 0.00 -1.25 0.00 0.00 55.69 56.22 3c8k s MET 54 Cb -0.13 -2.17 -0.01 0.00 2.84 0.00 0.00 34.83 35.37 3c8k s MET 54 CO 0.27 -0.16 0.42 -1.54 -0.65 0.00 0.00 175.02 173.36 3c8k s SER 55 N -2.09 0.47 0.20 1.11 1.04 -0.82 -5.02 113.70 108.60 3c8k s SER 55 Ca 0.63 -1.29 0.03 0.00 0.48 0.00 0.00 55.95 55.81 3c8k s SER 55 Cb -0.12 0.59 -0.05 0.00 0.10 0.00 0.00 66.02 66.55 3c8k s SER 55 CO 0.16 -1.17 -0.03 0.72 0.98 0.00 0.00 173.24 173.90 3c8k s PHE 56 N -3.54 1.43 0.41 5.02 -0.12 -1.26 -0.45 117.98 119.46 3c8k s PHE 56 Ca 0.29 -0.90 0.03 0.00 -0.05 0.00 0.00 56.93 56.30 3c8k s PHE 56 Cb 0.01 -0.80 -0.00 0.00 -0.63 0.00 0.00 43.02 41.59 3c8k s PHE 56 CO 0.15 -0.04 0.60 -1.54 -0.05 0.00 0.00 175.22 174.34 3c8k s SER 57 N -3.25 5.83 0.11 1.98 1.04 -0.60 -4.93 113.70 113.89 3c8k s SER 57 Ca 0.25 0.06 0.06 0.00 0.48 0.00 0.00 55.95 56.81 3c8k s SER 57 Cb 0.05 -1.34 0.40 0.00 0.10 0.00 0.00 66.02 65.23 3c8k s SER 57 CO 0.06 -0.64 0.47 0.29 0.98 0.00 0.00 173.24 174.40 3c8k n LYS 58 N -1.93 -0.02 0.00 4.02 5.02 -1.26 0.63 118.16 124.62 3c8k n LYS 58 Ca 0.01 0.41 0.13 0.00 -2.02 0.00 0.00 58.31 56.84 3c8k n LYS 58 Cb 0.58 -0.74 0.37 0.00 -0.02 0.00 0.00 35.03 35.22 3c8k n LYS 58 CO 0.00 0.00 0.00 -0.40 -0.52 0.00 0.00 177.40 176.48 3c8k n ASP 59 N -3.65 0.77 0.00 4.39 5.68 -1.26 -4.94 116.55 117.55 3c8k n ASP 59 Ca 0.11 -0.61 0.00 0.00 -0.50 0.00 0.00 54.79 53.79 3c8k n ASP 59 Cb 0.39 0.13 0.00 0.00 -1.14 0.00 0.00 41.12 40.50 3c8k n ASP 59 CO 0.00 0.00 0.00 0.79 -1.33 0.00 0.00 177.20 176.66 3c8k n TRP 60 N -0.98 0.00 -2.16 2.11 5.03 0.21 -5.08 117.44 116.57 3c8k n TRP 60 Ca 0.10 0.00 -0.32 0.00 3.03 0.00 0.00 57.50 60.31 3c8k n TRP 60 Cb 0.34 0.00 -0.01 0.00 -1.03 0.00 0.00 31.31 30.61 3c8k n TRP 60 CO 0.00 0.00 0.00 -1.54 -0.03 0.00 0.00 177.69 176.12 3c8k s SER 61 N -1.70 6.23 0.27 -0.99 1.04 -1.26 -4.64 113.70 112.66 3c8k s SER 61 Ca 0.00 1.62 -0.05 0.00 0.48 0.00 0.00 55.95 58.00 3c8k s SER 61 Cb 0.00 -2.51 -0.05 0.00 0.10 0.00 0.00 66.02 63.56 3c8k s SER 61 CO 0.00 -0.86 0.54 -0.36 0.98 0.00 0.00 173.24 173.54 3c8k s PHE 62 N -2.69 3.47 -0.03 5.02 0.40 -0.44 -1.55 117.98 122.17 3c8k s PHE 62 Ca 0.60 0.66 0.02 0.00 -0.60 0.00 0.00 56.93 57.60 3c8k s PHE 62 Cb -0.12 -2.11 0.01 0.00 0.51 0.00 0.00 43.02 41.30 3c8k s PHE 62 CO 0.38 0.21 -0.06 0.71 0.70 0.00 0.00 175.22 177.15 3c8k s TYR 63 N -2.02 0.72 -0.01 0.36 1.51 0.40 -1.22 117.35 117.10 3c8k s TYR 63 Ca 0.44 -0.17 -0.13 0.00 -1.01 0.00 0.00 57.07 56.20 3c8k s TYR 63 Cb -0.11 -0.55 0.02 0.00 -0.11 0.00 0.00 41.96 41.21 3c8k s TYR 63 CO 0.28 -0.10 0.26 -1.50 -1.11 0.00 0.00 175.55 173.38 3c8k s ILE 64 N 0.37 0.07 -0.17 2.71 2.07 -0.32 -1.94 121.20 123.98 3c8k s ILE 64 Ca -0.05 -0.55 -0.00 0.00 -1.41 0.00 0.00 60.65 58.64 3c8k s ILE 64 Cb -0.09 -0.59 0.04 0.00 0.13 0.00 0.00 42.46 41.95 3c8k s ILE 64 CO 0.00 -0.30 -0.07 -0.22 -1.91 0.00 0.00 174.94 172.44 3c8k s LEU 65 N -1.39 1.78 0.04 8.50 2.96 -1.26 -1.33 118.68 127.97 3c8k s LEU 65 Ca -0.13 -0.71 -0.11 0.00 -0.22 0.00 0.00 54.13 52.95 3c8k s LEU 65 Cb -0.06 -1.00 -0.06 0.00 0.50 0.00 0.00 46.19 45.58 3c8k s LEU 65 CO 0.03 -0.17 0.39 0.00 -1.32 0.00 0.00 176.35 175.28 3c8k s ALA 66 N 1.57 3.73 -0.02 5.97 0.00 0.47 -0.19 121.76 133.29 3c8k s ALA 66 Ca 0.00 -0.34 -0.19 0.00 0.00 0.00 0.00 51.96 51.44 3c8k s ALA 66 Cb -0.15 -2.29 0.03 0.00 0.00 0.00 0.00 23.12 20.71 3c8k s ALA 66 CO -0.08 0.54 0.40 -3.38 0.00 0.00 0.00 175.76 173.24 3c8k s HIS 67 N -1.25 -0.29 0.16 0.00 -3.43 -0.09 -0.67 115.29 109.71 3c8k s HIS 67 Ca 0.28 0.45 -0.10 0.00 -0.80 0.00 0.00 55.06 54.89 3c8k s HIS 67 Cb -0.15 0.18 -0.00 0.00 -1.43 0.00 0.00 32.58 31.18 3c8k s HIS 67 CO 0.15 -0.46 0.31 -0.08 -2.00 0.00 0.00 174.74 172.67 3c8k s THR 68 N -1.43 0.07 0.23 -5.38 -1.32 -0.57 -1.83 115.64 105.41 3c8k s THR 68 Ca -0.12 -1.23 -0.25 0.00 -1.21 0.00 0.00 61.69 58.88 3c8k s THR 68 Cb -0.04 -1.70 -0.09 0.00 -1.51 0.00 0.00 72.50 69.17 3c8k s THR 68 CO 0.05 -0.32 0.83 -1.83 -2.21 0.00 0.00 174.62 171.14 3c8k s GLU 69 N -3.93 4.54 0.06 7.08 1.03 -1.26 -0.73 118.70 125.48 3c8k s GLU 69 Ca 0.14 1.18 -0.15 0.00 0.03 0.00 0.00 54.97 56.17 3c8k s GLU 69 Cb 0.03 -3.04 0.03 0.00 -0.80 0.00 0.00 34.13 30.34 3c8k s GLU 69 CO -0.02 0.44 0.34 -0.59 -1.33 0.00 0.00 175.26 174.09 3c8k s PHE 70 N -1.38 -0.15 -0.29 4.83 -0.71 -0.64 -4.86 117.98 114.78 3c8k s PHE 70 Ca 0.42 -0.00 0.03 0.00 -1.04 0.00 0.00 56.93 56.34 3c8k s PHE 70 Cb -0.21 0.14 0.08 0.00 -1.21 0.00 0.00 43.02 41.83 3c8k s PHE 70 CO 0.25 -0.55 -0.02 0.99 -1.34 0.00 0.00 175.22 174.55 3c8k s THR 71 N -2.77 2.05 0.40 -4.49 2.01 -1.26 -0.36 115.64 111.22 3c8k s THR 71 Ca -0.03 -1.88 -0.27 0.00 0.31 0.00 0.00 61.69 59.82 3c8k s THR 71 Cb -0.00 -2.35 -0.09 0.00 0.01 0.00 0.00 72.50 70.06 3c8k s THR 71 CO -0.05 -0.33 1.39 -2.16 -0.69 0.00 0.00 174.62 172.78 3c8k s PRO 72 N 1.09 3.98 0.38 4.92 0.04 -1.26 -4.78 135.00 139.37 3c8k s PRO 72 Ca 0.01 2.35 0.04 0.00 0.04 0.00 0.00 61.00 63.44 3c8k s PRO 72 Cb -0.19 -2.83 -0.04 0.00 0.04 0.00 0.00 34.50 31.48 3c8k s PRO 72 CO -0.08 -0.55 0.11 0.99 0.04 0.00 0.00 177.00 177.51 3c8k s THR 73 N -1.19 0.77 0.16 1.26 2.01 -1.26 -1.21 115.64 116.18 3c8k s THR 73 Ca 0.56 -2.00 -0.10 0.00 0.31 0.00 0.00 61.69 60.46 3c8k s THR 73 Cb -0.42 -2.49 0.03 0.00 0.01 0.00 0.00 72.50 69.62 3c8k s THR 73 CO 0.55 0.00 1.58 -0.08 -0.69 0.00 0.00 174.62 175.99 3c8k h GLU 74 N 1.91 1.02 -1.24 4.92 4.81 -1.95 -3.40 114.58 120.65 3c8k h GLU 74 Ca -0.37 -0.39 -0.64 0.00 -0.13 0.00 0.00 59.36 57.83 3c8k h GLU 74 Cb 1.26 -0.06 -0.36 0.00 0.63 0.00 0.00 28.75 30.23 3c8k h GLU 74 CO 0.61 1.07 0.07 0.25 -0.73 0.00 0.00 179.01 180.28 3c8k n THR 75 N -4.16 3.03 -3.65 0.32 -2.24 -1.26 -4.93 114.28 101.39 3c8k n THR 75 Ca 0.01 -4.03 -0.01 0.00 -2.27 0.00 0.00 64.05 57.76 3c8k n THR 75 Cb 0.41 -1.19 -0.07 0.00 -2.10 0.00 0.00 70.33 67.38 3c8k n THR 75 CO 0.00 0.00 0.00 1.51 -0.57 0.00 0.00 175.07 176.01 3c8k s ASP 76 N -2.57 -0.14 0.29 3.42 3.84 -1.26 -5.15 116.67 115.10 3c8k s ASP 76 Ca 0.55 0.24 -0.11 0.00 -0.00 0.00 0.00 52.55 53.22 3c8k s ASP 76 Cb 0.44 0.69 -0.08 0.00 -1.38 0.00 0.00 42.92 42.60 3c8k s ASP 76 CO -0.12 -0.04 0.65 0.42 -0.00 0.00 0.00 175.17 176.08 3c8k s THR 77 N 0.64 4.83 -0.02 2.11 -4.23 -1.26 -4.67 115.64 113.04 3c8k s THR 77 Ca -0.02 0.63 0.04 0.00 -1.18 0.00 0.00 61.69 61.16 3c8k s THR 77 Cb -0.04 -3.64 -0.01 0.00 1.34 0.00 0.00 72.50 70.16 3c8k s THR 77 CO -0.12 -0.19 -0.15 -0.31 -0.54 0.00 0.00 174.62 173.31 3c8k s TYR 78 N -1.97 1.35 0.13 3.99 1.51 -1.26 -0.36 117.35 120.74 3c8k s TYR 78 Ca 0.50 -0.28 -0.08 0.00 -1.01 0.00 0.00 57.07 56.21 3c8k s TYR 78 Cb -0.11 -0.88 -0.01 0.00 -0.11 0.00 0.00 41.96 40.85 3c8k s TYR 78 CO 0.22 -0.05 0.21 0.00 -1.11 0.00 0.00 175.55 174.82 3c8k s ALA 79 N -0.26 0.05 -0.06 3.71 0.00 0.56 -0.26 121.76 125.50 3c8k s ALA 79 Ca 0.04 -0.88 0.05 0.00 0.00 0.00 0.00 51.96 51.17 3c8k s ALA 79 Cb -0.07 0.71 -0.01 0.00 0.00 0.00 0.00 23.12 23.75 3c8k s ALA 79 CO -0.00 -0.57 -0.21 0.00 0.00 0.00 0.00 175.76 174.98 3c8k s ARG 81 N 0.01 2.42 -0.16 0.00 3.52 -0.04 -1.07 118.95 123.63 3c8k s ARG 81 Ca -0.06 -0.78 -0.06 0.00 -0.13 0.00 0.00 55.73 54.71 3c8k s ARG 81 Cb -0.13 -2.39 -0.04 0.00 -1.56 0.00 0.00 34.95 30.83 3c8k s ARG 81 CO 0.04 -0.31 0.03 0.08 -0.81 0.00 0.00 175.30 174.32 3c8k s VAL 82 N 1.37 4.47 -0.10 7.11 1.01 0.10 -0.73 120.40 133.64 3c8k s VAL 82 Ca 0.02 -0.15 0.02 0.00 0.00 0.00 0.00 61.98 61.87 3c8k s VAL 82 Cb -0.14 -2.98 -0.02 0.00 0.00 0.00 0.00 36.38 33.24 3c8k s VAL 82 CO -0.10 0.49 -0.16 -0.54 0.00 0.00 0.00 175.10 174.79 3c8k s LYS 83 N 0.19 3.04 -0.22 2.72 1.02 0.19 -1.75 119.74 124.93 3c8k s LYS 83 Ca 0.02 -0.73 -0.27 0.00 0.02 0.00 0.00 55.97 55.01 3c8k s LYS 83 Cb -0.13 -2.49 0.11 0.00 -0.52 0.00 0.00 37.83 34.80 3c8k s LYS 83 CO 0.01 0.34 0.91 -1.58 -0.92 0.00 0.00 175.35 174.11 3c8k s HIS 84 N 0.01 -0.54 0.55 3.18 2.46 -1.26 -1.37 115.29 118.32 3c8k s HIS 84 Ca -0.05 1.18 0.24 0.00 0.47 0.00 0.00 55.06 56.90 3c8k s HIS 84 Cb -0.14 0.37 1.50 0.00 -0.13 0.00 0.00 32.58 34.18 3c8k s HIS 84 CO 0.04 -0.34 2.12 0.00 -2.47 0.00 0.00 174.74 174.09 3c8k h ALA 85 N 3.80 1.97 0.00 1.58 0.00 -1.95 0.47 119.26 125.14 3c8k h ALA 85 Ca -0.26 -0.01 0.00 0.00 0.00 0.00 0.00 54.91 54.65 3c8k h ALA 85 Cb 1.16 0.01 0.00 0.00 0.00 0.00 0.00 17.79 18.97 3c8k h ALA 85 CO 0.18 -0.23 0.00 0.66 0.00 0.00 0.00 179.25 179.86 3c8k h SER 86 N 0.00 0.00 -3.64 0.00 4.64 -1.90 -3.44 113.55 109.21 3c8k h SER 86 Ca 0.08 0.00 -0.68 0.00 -0.47 0.00 0.00 61.79 60.72 3c8k h SER 86 Cb 0.37 0.00 -0.18 0.00 -0.31 0.00 0.00 62.40 62.28 3c8k h SER 86 CO -0.00 0.00 -0.69 -0.04 -0.87 0.00 0.00 176.83 175.22 3c8k s MET 87 N -3.53 2.69 0.08 4.77 1.00 0.16 -4.90 119.30 119.57 3c8k s MET 87 Ca 0.03 -0.60 -0.19 0.00 0.00 0.00 0.00 55.69 54.93 3c8k s MET 87 Cb 0.09 -2.57 -0.09 0.00 0.00 0.00 0.00 34.83 32.26 3c8k s MET 87 CO 0.51 0.65 1.50 0.00 0.00 0.00 0.00 175.02 177.68 3c8k h ALA 88 N 5.01 0.30 -2.30 3.03 0.00 -1.86 -3.44 119.26 120.00 3c8k h ALA 88 Ca -0.49 -0.22 -0.61 0.00 0.00 0.00 0.00 54.91 53.60 3c8k h ALA 88 Cb 1.17 -0.08 -0.14 0.00 0.00 0.00 0.00 17.79 18.74 3c8k h ALA 88 CO 0.53 0.04 -0.75 -1.21 0.00 0.00 0.00 179.25 177.86 3c8k s GLU 89 N -4.95 1.76 0.32 0.00 0.41 -1.26 -5.08 118.70 109.90 3c8k s GLU 89 Ca -0.14 -1.69 -0.29 0.00 -0.41 0.00 0.00 54.97 52.44 3c8k s GLU 89 Cb 0.07 -1.84 -0.10 0.00 -1.78 0.00 0.00 34.13 30.48 3c8k s GLU 89 CO 0.74 0.34 1.30 -2.14 -0.49 0.00 0.00 175.26 175.01 3c8k s PRO 90 N -3.46 4.37 -0.09 0.39 0.02 -1.26 -4.87 135.00 130.10 3c8k s PRO 90 Ca 0.29 2.19 -0.14 0.00 0.02 0.00 0.00 61.00 63.36 3c8k s PRO 90 Cb -0.05 -3.09 -0.05 0.00 0.02 0.00 0.00 34.50 31.33 3c8k s PRO 90 CO 0.15 -0.18 0.35 0.21 -0.33 0.00 0.00 177.00 177.21 3c8k s LYS 91 N -1.62 4.06 -0.15 5.54 2.20 -0.72 -4.92 119.74 124.13 3c8k s LYS 91 Ca 0.49 0.26 0.01 0.00 -0.36 0.00 0.00 55.97 56.37 3c8k s LYS 91 Cb -0.39 -3.32 0.02 0.00 -1.51 0.00 0.00 37.83 32.62 3c8k s LYS 91 CO 0.51 0.46 -0.17 0.99 -0.36 0.00 0.00 175.35 176.77 3c8k s THR 92 N -0.26 1.76 -0.18 3.43 2.01 -1.26 -0.72 115.64 120.43 3c8k s THR 92 Ca 0.21 -0.77 -0.03 0.00 0.31 0.00 0.00 61.69 61.41 3c8k s THR 92 Cb -0.15 -1.61 -0.01 0.00 0.01 0.00 0.00 72.50 70.74 3c8k s THR 92 CO 0.09 0.49 -0.07 -0.69 -0.69 0.00 0.00 174.62 173.75 3c8k s VAL 93 N 1.26 3.41 0.04 3.82 1.01 -0.23 -4.94 120.40 124.77 3c8k s VAL 93 Ca 0.01 -0.51 -0.27 0.00 0.00 0.00 0.00 61.98 61.22 3c8k s VAL 93 Cb -0.14 -2.51 -0.05 0.00 0.00 0.00 0.00 36.38 33.69 3c8k s VAL 93 CO -0.09 0.47 0.85 -0.31 0.00 0.00 0.00 175.10 176.03 3c8k s TYR 94 N 0.89 3.72 0.27 5.22 2.02 -1.26 -1.39 117.35 126.83 3c8k s TYR 94 Ca -0.01 1.58 -0.30 0.00 -0.37 0.00 0.00 57.07 57.96 3c8k s TYR 94 Cb -0.15 -2.94 -0.13 0.00 -0.40 0.00 0.00 41.96 38.34 3c8k s TYR 94 CO 0.01 0.18 1.39 1.87 -1.57 0.00 0.00 175.55 177.43 3c8k n TRP 95 N 3.14 2.26 -3.54 2.71 -0.00 0.64 -4.93 117.44 117.71 3c8k n TRP 95 Ca 0.01 0.45 -0.25 0.00 -0.00 0.00 0.00 57.50 57.70 3c8k n TRP 95 Cb 0.50 -2.46 -0.15 0.00 -0.00 0.00 0.00 31.31 29.21 3c8k n TRP 95 CO 0.00 0.00 0.00 0.34 -0.00 0.00 0.00 177.69 178.03 3c8k s ASP 96 N 0.15 2.66 0.25 5.87 2.15 -1.26 -4.77 116.67 121.72 3c8k s ASP 96 Ca 0.64 -0.88 0.16 0.00 0.43 0.00 0.00 52.55 52.90 3c8k s ASP 96 Cb -0.61 -0.11 0.85 0.00 -0.30 0.00 0.00 42.92 42.74 3c8k s ASP 96 CO 0.53 -0.39 1.46 -2.11 -0.17 0.00 0.00 175.17 174.48 3c8k n ARG 97 N 5.28 0.10 0.00 4.34 1.85 -1.26 -0.54 116.66 126.43 3c8k n ARG 97 Ca -0.06 0.59 0.13 0.00 -1.00 0.00 0.00 57.85 57.51 3c8k n ARG 97 Cb 0.46 -1.88 0.32 0.00 -1.05 0.00 0.00 32.46 30.31 3c8k n ARG 97 CO 0.00 0.00 0.00 -0.25 -0.01 0.00 0.00 177.63 177.37 3c8k n ASP 98 N -2.05 1.30 0.00 2.89 9.92 -1.26 -4.95 116.55 122.40 3c8k n ASP 98 Ca -0.01 -1.09 0.00 0.00 -0.53 0.00 0.00 54.79 53.16 3c8k n ASP 98 Cb 0.07 0.18 0.00 0.00 -0.64 0.00 0.00 41.12 40.72 3c8k n ASP 98 CO 0.00 0.00 0.00 0.80 0.13 0.00 0.00 177.20 178.13