#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3gbl s VAL 2 N 0.00 3.00 -0.04 3.15 1.01 -1.26 -4.50 120.40 121.76 3gbl s VAL 2 Ca 0.00 -0.74 -0.03 0.00 0.00 0.00 0.00 61.98 61.21 3gbl s VAL 2 Cb 0.00 -2.18 0.01 0.00 0.00 0.00 0.00 36.38 34.22 3gbl s VAL 2 CO 0.00 0.58 0.10 -0.94 0.00 0.00 0.00 175.10 174.84 3gbl s SER 3 N -0.61 -0.09 0.41 3.32 1.04 0.03 -4.92 113.70 112.87 3gbl s SER 3 Ca 0.09 0.19 -0.24 0.00 0.48 0.00 0.00 55.95 56.47 3gbl s SER 3 Cb -0.11 0.18 -0.09 0.00 0.10 0.00 0.00 66.02 66.10 3gbl s SER 3 CO 0.01 -0.05 1.08 -0.44 0.98 0.00 0.00 173.24 174.82 3gbl s SER 4 N 0.19 6.64 0.37 7.02 0.01 -1.26 -0.55 113.70 126.12 3gbl s SER 4 Ca -0.01 2.11 -0.28 0.00 1.31 0.00 0.00 55.95 59.08 3gbl s SER 4 Cb -0.02 -2.59 -0.11 0.00 0.21 0.00 0.00 66.02 63.51 3gbl s SER 4 CO -0.01 -0.58 1.44 -2.16 0.41 0.00 0.00 173.24 172.35 3gbl s PRO 5 N -2.51 4.13 -0.01 12.44 0.04 -1.26 -4.31 135.00 143.52 3gbl s PRO 5 Ca 0.59 2.48 -0.26 0.00 0.04 0.00 0.00 61.00 63.85 3gbl s PRO 5 Cb -0.24 -2.96 -0.04 0.00 0.04 0.00 0.00 34.50 31.30 3gbl s PRO 5 CO 0.30 -0.48 0.80 0.21 0.04 0.00 0.00 177.00 177.86 3gbl s LYS 6 N -2.06 4.50 -0.18 4.56 2.20 0.13 -4.93 119.74 123.96 3gbl s LYS 6 Ca 0.53 1.09 0.01 0.00 -0.36 0.00 0.00 55.97 57.23 3gbl s LYS 6 Cb -0.45 -3.42 0.03 0.00 -1.51 0.00 0.00 37.83 32.48 3gbl s LYS 6 CO 0.60 0.12 -0.15 0.42 -0.36 0.00 0.00 175.35 175.99 3gbl s ILE 7 N 0.52 1.77 -0.14 5.43 1.01 -1.26 -1.54 121.20 126.98 3gbl s ILE 7 Ca 0.41 -0.87 0.01 0.00 0.00 0.00 0.00 60.65 60.20 3gbl s ILE 7 Cb -0.20 -1.69 0.02 0.00 0.01 0.00 0.00 42.46 40.60 3gbl s ILE 7 CO 0.22 0.39 -0.14 -1.10 0.00 0.00 0.00 174.94 174.31 3gbl s GLN 8 N 1.39 2.27 -0.16 2.79 -0.21 -0.46 -5.01 119.66 120.27 3gbl s GLN 8 Ca 0.03 -0.55 -0.01 0.00 0.02 0.00 0.00 55.36 54.85 3gbl s GLN 8 Cb -0.14 -2.06 -0.01 0.00 1.00 0.00 0.00 33.01 31.80 3gbl s GLN 8 CO -0.11 -0.21 -0.12 0.54 -2.12 0.00 0.00 175.29 173.28 3gbl s VAL 9 N 1.41 2.99 0.24 1.09 0.11 -1.26 -0.90 120.40 124.08 3gbl s VAL 9 Ca 0.03 -0.66 -0.14 0.00 -2.93 0.00 0.00 61.98 58.29 3gbl s VAL 9 Cb -0.13 -2.29 0.00 0.00 -1.53 0.00 0.00 36.38 32.43 3gbl s VAL 9 CO -0.09 0.50 0.49 -0.72 -3.33 0.00 0.00 175.10 171.95 3gbl s TYR 10 N 0.77 0.26 0.21 1.54 1.13 -0.58 -4.59 117.35 116.08 3gbl s TYR 10 Ca -0.05 -0.62 0.05 0.00 -1.41 0.00 0.00 57.07 55.04 3gbl s TYR 10 Cb -0.15 0.24 -0.03 0.00 -1.10 0.00 0.00 41.96 40.91 3gbl s TYR 10 CO 0.01 -0.98 0.26 -1.54 -2.51 0.00 0.00 175.55 170.79 3gbl s SER 11 N -2.99 5.98 0.10 -0.18 1.04 -1.26 -0.24 113.70 116.14 3gbl s SER 11 Ca 0.19 -0.03 -0.15 0.00 0.48 0.00 0.00 55.95 56.45 3gbl s SER 11 Cb -0.01 -1.68 -0.09 0.00 0.10 0.00 0.00 66.02 64.34 3gbl s SER 11 CO 0.07 -0.01 1.41 -0.74 0.98 0.00 0.00 173.24 174.94 3gbl h HIS 12 N 1.66 0.85 -1.89 5.02 2.76 -1.61 -3.46 115.15 118.48 3gbl h HIS 12 Ca -0.50 -0.26 -0.59 0.00 -2.20 0.00 0.00 60.37 56.82 3gbl h HIS 12 Cb 1.22 -0.17 -0.11 0.00 1.55 0.00 0.00 27.41 29.90 3gbl h HIS 12 CO 0.52 1.01 -0.61 0.71 -1.30 0.00 0.00 177.93 178.26 3gbl s TYR 13 N -4.31 2.54 0.14 5.26 1.51 -1.26 -5.04 117.35 116.19 3gbl s TYR 13 Ca -0.12 -0.46 -0.35 0.00 -1.01 0.00 0.00 57.07 55.13 3gbl s TYR 13 Cb 0.09 -1.52 -0.16 0.00 -0.11 0.00 0.00 41.96 40.26 3gbl s TYR 13 CO 0.83 0.47 1.32 -2.30 -1.11 0.00 0.00 175.55 174.76 3gbl n PRO 14 N -0.96 1.37 -2.28 -1.71 -0.02 -1.26 -4.84 135.00 125.30 3gbl n PRO 14 Ca -0.04 0.49 -0.42 0.00 -2.02 0.00 0.00 63.50 61.51 3gbl n PRO 14 Cb 0.63 -2.11 0.00 0.00 -0.02 0.00 0.00 33.50 32.00 3gbl n PRO 14 CO 0.00 0.00 0.00 0.41 1.98 0.00 0.00 175.50 177.89 3gbl n GLY 15 N 2.44 4.89 3.80 -1.23 0.00 -1.26 -4.97 105.19 108.86 3gbl n GLY 15 Ca 0.16 -2.11 -0.36 0.00 0.00 0.00 0.00 46.02 43.72 3gbl n GLY 15 CO 0.00 0.00 0.00 -0.54 0.00 0.00 0.00 173.32 172.78 3gbl s GLU 16 N -0.09 4.42 0.36 1.61 2.02 -1.26 -4.81 118.70 120.95 3gbl s GLU 16 Ca 0.42 1.16 -0.27 0.00 0.02 0.00 0.00 54.97 56.30 3gbl s GLU 16 Cb 0.11 -2.70 -0.09 0.00 0.10 0.00 0.00 34.13 31.55 3gbl s GLU 16 CO -0.01 0.25 1.26 0.71 0.02 0.00 0.00 175.26 177.48 3gbl s TYR 17 N -1.71 3.05 0.00 1.61 2.02 -1.26 -2.92 117.35 118.14 3gbl s TYR 17 Ca 0.51 1.47 0.00 0.00 -0.37 0.00 0.00 57.07 58.68 3gbl s TYR 17 Cb -0.16 -3.58 0.00 0.00 -0.40 0.00 0.00 41.96 37.82 3gbl s TYR 17 CO 0.21 -1.67 0.00 0.41 -1.57 0.00 0.00 175.55 172.93 3gbl n GLY 18 N 0.77 2.44 3.73 0.71 0.00 -0.22 -5.01 105.19 107.61 3gbl n GLY 18 Ca 0.02 0.00 -0.39 0.00 0.00 0.00 0.00 46.02 45.65 3gbl n GLY 18 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 3gbl s LYS 19 N -0.00 4.40 0.29 1.61 1.02 -1.15 -4.96 119.74 120.94 3gbl s LYS 19 Ca 0.00 0.76 -0.30 0.00 0.02 0.00 0.00 55.97 56.45 3gbl s LYS 19 Cb 0.00 -3.42 -0.12 0.00 -0.52 0.00 0.00 37.83 33.77 3gbl s LYS 19 CO 0.00 0.15 1.51 -1.91 -0.92 0.00 0.00 175.35 174.18 3gbl n GLU 20 N 3.54 2.47 -3.86 1.68 4.07 -1.26 -4.18 120.64 123.10 3gbl n GLU 20 Ca -0.04 0.88 -0.10 0.00 -0.06 0.00 0.00 57.16 57.84 3gbl n GLU 20 Cb 0.51 -2.60 0.01 0.00 -0.06 0.00 0.00 31.44 29.30 3gbl n GLU 20 CO 0.00 0.00 0.00 1.21 -0.06 0.00 0.00 177.13 178.28 3gbl s ASN 21 N 0.33 0.18 -0.09 4.31 3.84 -0.12 -5.01 114.94 118.37 3gbl s ASN 21 Ca 0.64 -1.22 0.03 0.00 0.21 0.00 0.00 52.86 52.52 3gbl s ASN 21 Cb -0.54 0.82 0.01 0.00 -0.55 0.00 0.00 41.25 40.99 3gbl s ASN 21 CO 0.51 -1.63 -0.20 -0.89 -2.79 0.00 0.00 177.10 172.10 3gbl s THR 22 N -2.40 1.75 -0.18 -5.21 2.01 -1.26 -0.95 115.64 109.40 3gbl s THR 22 Ca 0.18 -0.83 -0.18 0.00 0.31 0.00 0.00 61.69 61.17 3gbl s THR 22 Cb -0.04 -1.53 -0.04 0.00 0.01 0.00 0.00 72.50 70.90 3gbl s THR 22 CO 0.13 0.49 0.50 -0.22 -0.69 0.00 0.00 174.62 174.83 3gbl s LEU 23 N 0.49 4.19 -0.02 4.42 2.96 -0.20 -1.36 118.68 129.15 3gbl s LEU 23 Ca -0.17 0.70 0.06 0.00 -0.22 0.00 0.00 54.13 54.51 3gbl s LEU 23 Cb -0.17 -2.69 -0.01 0.00 0.50 0.00 0.00 46.19 43.82 3gbl s LEU 23 CO 0.06 -0.12 -0.20 -0.63 -1.32 0.00 0.00 176.35 174.15 3gbl s ILE 24 N 1.31 1.60 -0.16 6.68 1.01 0.66 -2.05 121.20 130.24 3gbl s ILE 24 Ca 0.24 -0.85 0.00 0.00 0.00 0.00 0.00 60.65 60.05 3gbl s ILE 24 Cb -0.15 -1.34 0.03 0.00 0.01 0.00 0.00 42.46 41.01 3gbl s ILE 24 CO 0.10 0.45 -0.12 0.00 0.00 0.00 0.00 174.94 175.36 3gbl s TYR 26 N 1.47 3.13 -0.10 0.00 5.04 -0.08 -1.57 117.35 125.24 3gbl s TYR 26 Ca 0.03 -0.20 0.02 0.00 -2.44 0.00 0.00 57.07 54.48 3gbl s TYR 26 Cb -0.14 -2.09 0.01 0.00 0.35 0.00 0.00 41.96 40.09 3gbl s TYR 26 CO -0.10 -0.07 -0.15 0.08 -1.34 0.00 0.00 175.55 173.98 3gbl s VAL 27 N 0.77 1.45 0.21 3.14 1.01 -0.34 -1.35 120.40 125.29 3gbl s VAL 27 Ca 0.02 -0.62 -0.09 0.00 0.00 0.00 0.00 61.98 61.29 3gbl s VAL 27 Cb -0.14 -1.33 -0.01 0.00 0.00 0.00 0.00 36.38 34.90 3gbl s VAL 27 CO 0.02 0.43 0.34 -0.94 0.00 0.00 0.00 175.10 174.95 3gbl s SER 28 N 0.97 0.00 -0.75 3.32 1.04 -0.59 -1.04 113.70 116.66 3gbl s SER 28 Ca -0.07 -0.99 0.00 0.00 0.48 0.00 0.00 55.95 55.37 3gbl s SER 28 Cb -0.15 0.49 0.00 0.00 0.10 0.00 0.00 66.02 66.46 3gbl s SER 28 CO -0.01 -0.99 0.00 0.61 0.98 0.00 0.00 173.24 173.83 3gbl n GLY 29 N -0.30 0.90 3.80 7.32 0.00 -0.86 0.20 105.19 116.26 3gbl n GLY 29 Ca -0.03 -0.49 -0.38 0.00 0.00 0.00 0.00 46.02 45.12 3gbl n GLY 29 CO 0.00 0.00 0.00 -0.11 0.00 0.00 0.00 173.32 173.21 3gbl s PHE 30 N -2.17 3.68 -0.07 1.61 -0.71 -1.26 -4.48 117.98 114.59 3gbl s PHE 30 Ca 0.00 1.02 0.01 0.00 -1.04 0.00 0.00 56.93 56.91 3gbl s PHE 30 Cb 0.00 -2.41 0.02 0.00 -1.21 0.00 0.00 43.02 39.42 3gbl s PHE 30 CO 0.00 0.49 -0.06 -1.01 -1.34 0.00 0.00 175.22 173.31 3gbl s HIS 31 N -0.59 1.02 0.77 3.49 3.76 0.29 -4.28 115.29 119.76 3gbl s HIS 31 Ca 0.25 -0.37 -0.12 0.00 -0.15 0.00 0.00 55.06 54.67 3gbl s HIS 31 Cb -0.17 -0.89 0.06 0.00 1.11 0.00 0.00 32.58 32.69 3gbl s HIS 31 CO 0.14 -0.30 1.11 -1.25 -0.85 0.00 0.00 174.74 173.59 3gbl s PRO 32 N 1.22 2.28 -0.94 8.40 0.04 -1.26 -0.79 135.00 143.94 3gbl s PRO 32 Ca -0.06 0.44 -0.07 0.00 0.04 0.00 0.00 61.00 61.36 3gbl s PRO 32 Cb -0.14 -1.96 -0.09 0.00 0.04 0.00 0.00 34.50 32.35 3gbl s PRO 32 CO -0.02 -1.44 2.50 -0.35 0.04 0.00 0.00 177.00 177.73 3gbl n PRO 33 N -3.28 2.44 -3.57 0.56 -0.04 -1.26 -4.67 135.00 125.19 3gbl n PRO 33 Ca 0.07 -1.53 -0.26 0.00 -0.04 0.00 0.00 63.50 61.74 3gbl n PRO 33 Cb 0.58 -2.44 -0.16 0.00 -0.04 0.00 0.00 33.50 31.44 3gbl n PRO 33 CO 0.00 0.00 0.00 0.34 -0.04 0.00 0.00 175.50 175.80 3gbl s ASP 34 N 2.81 2.67 0.03 3.54 -1.08 -1.26 -5.13 116.67 118.25 3gbl s ASP 34 Ca 0.50 -0.82 -0.20 0.00 -0.52 0.00 0.00 52.55 51.51 3gbl s ASP 34 Cb 0.15 -0.22 0.04 0.00 -1.46 0.00 0.00 42.92 41.44 3gbl s ASP 34 CO -0.03 -0.38 0.45 -0.51 0.52 0.00 0.00 175.17 175.21 3gbl s ILE 35 N 2.14 0.05 0.04 4.11 2.07 -1.26 -4.39 121.20 123.96 3gbl s ILE 35 Ca 0.05 -0.37 0.03 0.00 -1.41 0.00 0.00 60.65 58.95 3gbl s ILE 35 Cb -0.16 -0.92 -0.02 0.00 0.13 0.00 0.00 42.46 41.49 3gbl s ILE 35 CO -0.20 -0.21 -0.11 -0.94 -1.91 0.00 0.00 174.94 171.58 3gbl s SER 36 N -1.83 1.22 -0.04 4.50 1.04 -0.85 -5.01 113.70 112.73 3gbl s SER 36 Ca -0.07 -0.47 0.05 0.00 0.48 0.00 0.00 55.95 55.93 3gbl s SER 36 Cb -0.01 -0.04 -0.00 0.00 0.10 0.00 0.00 66.02 66.07 3gbl s SER 36 CO -0.00 -0.07 -0.18 -0.63 0.98 0.00 0.00 173.24 173.34 3gbl s ILE 37 N -1.03 1.49 0.01 -1.02 1.01 -1.26 -1.26 121.20 119.15 3gbl s ILE 37 Ca -0.03 -0.75 0.03 0.00 0.00 0.00 0.00 60.65 59.89 3gbl s ILE 37 Cb -0.08 -1.28 -0.01 0.00 0.01 0.00 0.00 42.46 41.10 3gbl s ILE 37 CO 0.01 0.43 -0.09 -1.61 0.00 0.00 0.00 174.94 173.67 3gbl s GLU 38 N -0.01 0.67 -0.21 2.79 0.41 0.67 -5.00 118.70 118.02 3gbl s GLU 38 Ca -0.03 -0.49 -0.11 0.00 -0.41 0.00 0.00 54.97 53.94 3gbl s GLU 38 Cb -0.11 -0.62 -0.05 0.00 -1.78 0.00 0.00 34.13 31.57 3gbl s GLU 38 CO 0.02 0.16 0.16 -0.51 -0.49 0.00 0.00 175.26 174.60 3gbl s LEU 39 N -0.69 4.18 0.01 1.80 1.43 -1.26 -0.29 118.68 123.86 3gbl s LEU 39 Ca -0.00 0.22 0.06 0.00 -1.03 0.00 0.00 54.13 53.39 3gbl s LEU 39 Cb -0.06 -2.13 -0.03 0.00 0.03 0.00 0.00 46.19 44.01 3gbl s LEU 39 CO 0.00 0.13 -0.18 -0.76 0.23 0.00 0.00 176.35 175.77 3gbl s LEU 40 N 0.59 2.56 -0.20 1.79 1.43 -0.16 0.12 118.68 124.80 3gbl s LEU 40 Ca 0.09 -0.39 0.01 0.00 -1.03 0.00 0.00 54.13 52.81 3gbl s LEU 40 Cb -0.12 -1.50 0.03 0.00 0.03 0.00 0.00 46.19 44.63 3gbl s LEU 40 CO 0.01 0.28 -0.16 -0.75 0.23 0.00 0.00 176.35 175.96 3gbl s LYS 41 N -1.19 2.85 -1.67 1.70 2.20 0.97 -2.00 119.74 122.60 3gbl s LYS 41 Ca 0.13 -0.93 -0.16 0.00 -0.36 0.00 0.00 55.97 54.65 3gbl s LYS 41 Cb -0.10 -2.69 0.14 0.00 -1.51 0.00 0.00 37.83 33.66 3gbl s LYS 41 CO 0.03 -0.30 0.75 0.09 -0.36 0.00 0.00 175.35 175.57 3gbl n ASN 42 N 4.60 -3.01 0.00 1.43 3.02 0.86 -1.32 115.26 120.83 3gbl n ASN 42 Ca -0.19 -1.01 0.00 0.00 -0.03 0.00 0.00 54.58 53.35 3gbl n ASN 42 Cb 0.48 -2.82 0.00 0.00 -0.61 0.00 0.00 39.78 36.84 3gbl n ASN 42 CO 0.00 0.00 0.00 0.61 -2.62 0.00 0.00 177.26 175.25 3gbl n GLY 43 N -1.49 0.78 3.51 7.41 0.00 -1.26 -5.02 105.19 109.11 3gbl n GLY 43 Ca 0.03 0.00 -0.33 0.00 0.00 0.00 0.00 46.02 45.72 3gbl n GLY 43 CO 0.00 0.00 0.00 -0.54 0.00 0.00 0.00 173.32 172.78 3gbl s GLU 44 N -0.10 3.03 0.13 1.61 2.02 -0.43 -5.01 118.70 119.94 3gbl s GLU 44 Ca 0.00 -0.59 -0.33 0.00 0.02 0.00 0.00 54.97 54.06 3gbl s GLU 44 Cb 0.00 -2.63 -0.13 0.00 0.10 0.00 0.00 34.13 31.47 3gbl s GLU 44 CO 0.00 0.48 1.66 0.28 0.02 0.00 0.00 175.26 177.70 3gbl n VAL 45 N 2.77 0.12 -2.90 2.63 0.31 -1.26 -0.02 118.33 119.97 3gbl n VAL 45 Ca -0.18 -0.02 -0.41 0.00 -0.01 0.00 0.00 64.34 63.72 3gbl n VAL 45 Cb 0.53 -1.70 -0.04 0.00 -0.91 0.00 0.00 33.84 31.72 3gbl n VAL 45 CO 0.00 0.00 0.00 -0.63 -1.32 0.00 0.00 176.83 174.88 3gbl s ILE 46 N 1.56 4.92 0.57 2.52 1.01 0.12 -4.82 121.20 127.07 3gbl s ILE 46 Ca 0.81 1.65 -0.16 0.00 0.00 0.00 0.00 60.65 62.94 3gbl s ILE 46 Cb -0.64 -4.14 -0.05 0.00 0.01 0.00 0.00 42.46 37.64 3gbl s ILE 46 CO 0.39 0.10 1.03 0.00 0.00 0.00 0.00 174.94 176.46 3gbl s ALA 47 N 1.68 2.87 -1.33 9.38 0.00 -1.26 -4.07 121.76 129.03 3gbl s ALA 47 Ca 0.40 0.29 -0.00 0.00 0.00 0.00 0.00 51.96 52.65 3gbl s ALA 47 Cb -0.17 -3.18 0.00 0.00 0.00 0.00 0.00 23.12 19.76 3gbl s ALA 47 CO 0.16 -0.61 0.03 -3.47 0.00 0.00 0.00 175.76 171.87 3gbl n ASP 48 N -1.93 -4.71 -4.80 0.00 2.03 -1.26 -4.99 116.55 100.90 3gbl n ASP 48 Ca 0.08 -0.03 -0.35 0.00 0.52 0.00 0.00 54.79 55.01 3gbl n ASP 48 Cb 0.53 -3.82 -0.05 0.00 -0.72 0.00 0.00 41.12 37.06 3gbl n ASP 48 CO 0.00 0.00 0.00 0.00 -1.92 0.00 0.00 177.20 175.28 3gbl s ALA 49 N -2.80 3.03 -0.04 -1.67 0.00 -1.26 -4.87 121.76 114.15 3gbl s ALA 49 Ca 0.02 0.57 0.06 0.00 0.00 0.00 0.00 51.96 52.60 3gbl s ALA 49 Cb -0.01 -3.22 -0.02 0.00 0.00 0.00 0.00 23.12 19.87 3gbl s ALA 49 CO 0.02 -0.10 -0.20 -0.65 0.00 0.00 0.00 175.76 174.83 3gbl s GLN 50 N -2.84 2.32 -0.10 0.00 -1.52 0.35 -4.93 119.66 112.93 3gbl s GLN 50 Ca 0.61 -0.81 0.03 0.00 -1.95 0.00 0.00 55.36 53.24 3gbl s GLN 50 Cb -0.16 -2.21 0.00 0.00 -0.22 0.00 0.00 33.01 30.42 3gbl s GLN 50 CO 0.21 0.59 -0.22 -1.14 -0.25 0.00 0.00 175.29 174.48 3gbl s GLN 51 N -0.66 2.81 1.00 2.91 0.74 -1.26 -0.97 119.66 124.24 3gbl s GLN 51 Ca 0.10 -0.80 -0.11 0.00 0.05 0.00 0.00 55.36 54.61 3gbl s GLN 51 Cb -0.10 -2.17 0.19 0.00 1.10 0.00 0.00 33.01 32.03 3gbl s GLN 51 CO -0.00 0.13 1.10 0.95 -0.55 0.00 0.00 175.29 176.92 3gbl s THR 52 N 0.46 2.10 0.56 -0.34 -4.23 0.62 -4.98 115.64 109.83 3gbl s THR 52 Ca -0.17 0.03 -0.19 0.00 -1.18 0.00 0.00 61.69 60.18 3gbl s THR 52 Cb -0.17 -2.09 -0.05 0.00 1.34 0.00 0.00 72.50 71.53 3gbl s THR 52 CO 0.07 -0.04 1.16 -1.81 -0.54 0.00 0.00 174.62 173.45 3gbl s ASP 53 N -2.65 5.52 0.07 3.99 1.01 -1.26 -4.69 116.67 118.66 3gbl s ASP 53 Ca 0.67 2.25 -0.32 0.00 0.71 0.00 0.00 52.55 55.86 3gbl s ASP 53 Cb -0.23 -2.59 -0.11 0.00 1.01 0.00 0.00 42.92 41.00 3gbl s ASP 53 CO 0.60 -1.36 1.83 -0.11 0.21 0.00 0.00 175.17 176.34 3gbl n LEU 54 N -1.42 3.79 -4.91 1.23 7.94 -1.26 -4.84 117.00 117.53 3gbl n LEU 54 Ca 0.12 0.99 -0.31 0.00 -1.11 0.00 0.00 56.01 55.69 3gbl n LEU 54 Cb 0.50 -1.49 -0.04 0.00 0.53 0.00 0.00 43.42 42.92 3gbl n LEU 54 CO 0.43 0.06 -0.06 0.00 -1.11 0.00 0.00 177.39 176.71 3gbl s ALA 55 N 3.02 3.90 -0.05 1.96 0.00 -0.54 -4.97 121.76 125.07 3gbl s ALA 55 Ca 0.85 -0.69 -0.01 0.00 0.00 0.00 0.00 51.96 52.10 3gbl s ALA 55 Cb -0.55 -1.99 0.03 0.00 0.00 0.00 0.00 23.12 20.61 3gbl s ALA 55 CO 0.41 0.74 0.03 0.12 0.00 0.00 0.00 175.76 177.07 3gbl s PHE 56 N -1.57 0.32 0.01 0.00 5.36 -1.26 -1.96 117.98 118.89 3gbl s PHE 56 Ca 0.37 0.06 0.04 0.00 -0.96 0.00 0.00 56.93 56.45 3gbl s PHE 56 Cb -0.13 -0.59 -0.01 0.00 -0.34 0.00 0.00 43.02 41.95 3gbl s PHE 56 CO 0.26 -0.23 -0.14 -1.21 -1.46 0.00 0.00 175.22 172.43 3gbl s GLU 57 N 1.94 1.03 -1.39 10.12 2.02 0.20 -4.84 118.70 127.78 3gbl s GLU 57 Ca 0.03 -0.58 -0.03 0.00 0.02 0.00 0.00 54.97 54.40 3gbl s GLU 57 Cb -0.12 -1.01 0.02 0.00 0.10 0.00 0.00 34.13 33.11 3gbl s GLU 57 CO -0.04 0.27 0.28 1.63 0.02 0.00 0.00 175.26 177.42 3gbl n LYS 58 N 2.44 -3.14 -0.92 1.61 4.76 -1.26 -1.62 118.16 120.03 3gbl n LYS 58 Ca -0.15 0.74 0.00 0.00 -2.87 0.00 0.00 58.31 56.02 3gbl n LYS 58 Cb 0.55 -5.45 0.00 0.00 -1.84 0.00 0.00 35.03 28.29 3gbl n LYS 58 CO 0.00 0.00 0.00 0.41 -1.37 0.00 0.00 177.40 176.44 3gbl n GLY 59 N -1.13 0.49 0.00 0.72 0.00 -1.26 -4.67 105.19 99.34 3gbl n GLY 59 Ca -0.13 0.00 0.00 0.00 0.00 0.00 0.00 46.02 45.89 3gbl n GLY 59 CO 0.00 0.00 0.00 -2.67 0.00 0.00 0.00 173.32 170.65 3gbl n TRP 60 N -2.35 0.00 -4.16 1.61 4.27 -0.98 -5.11 117.44 110.72 3gbl n TRP 60 Ca 0.00 0.00 -0.34 0.00 -3.89 0.00 0.00 57.50 53.27 3gbl n TRP 60 Cb 0.09 0.00 -0.14 0.00 -1.36 0.00 0.00 31.31 29.90 3gbl n TRP 60 CO 0.00 0.00 0.00 -1.14 -2.29 0.00 0.00 177.69 174.26 3gbl s GLN 61 N -0.36 3.44 -0.01 -2.67 0.74 -0.64 -4.96 119.66 115.21 3gbl s GLN 61 Ca 0.00 -0.61 -0.01 0.00 0.05 0.00 0.00 55.36 54.79 3gbl s GLN 61 Cb 0.00 -2.93 -0.04 0.00 1.10 0.00 0.00 33.01 31.14 3gbl s GLN 61 CO 0.00 -0.04 0.09 -0.06 -0.55 0.00 0.00 175.29 174.73 3gbl s PHE 62 N 1.06 3.31 -0.01 1.67 0.08 -1.26 0.62 117.98 123.45 3gbl s PHE 62 Ca 0.01 0.22 -0.18 0.00 0.12 0.00 0.00 56.93 57.10 3gbl s PHE 62 Cb -0.15 -1.75 0.03 0.00 -0.57 0.00 0.00 43.02 40.59 3gbl s PHE 62 CO -0.00 0.56 0.38 -3.38 -0.10 0.00 0.00 175.22 172.68 3gbl s HIS 63 N -1.19 -0.27 -0.01 0.36 -3.43 -0.83 -2.02 115.29 107.91 3gbl s HIS 63 Ca 0.23 0.39 -0.04 0.00 -0.80 0.00 0.00 55.06 54.84 3gbl s HIS 63 Cb -0.12 0.16 -0.00 0.00 -1.43 0.00 0.00 32.58 31.19 3gbl s HIS 63 CO 0.14 -0.45 0.07 -0.51 -2.00 0.00 0.00 174.74 171.98 3gbl s LEU 64 N -1.42 1.79 -0.10 5.38 1.43 -0.21 -1.46 118.68 124.09 3gbl s LEU 64 Ca -0.12 -0.14 0.03 0.00 -1.03 0.00 0.00 54.13 52.88 3gbl s LEU 64 Cb -0.04 0.37 0.01 0.00 0.03 0.00 0.00 46.19 46.56 3gbl s LEU 64 CO 0.04 -0.22 -0.20 -0.89 0.23 0.00 0.00 176.35 175.31 3gbl s THR 65 N -0.85 1.79 -0.07 5.49 2.01 -1.26 -1.19 115.64 121.56 3gbl s THR 65 Ca -0.09 -0.85 0.04 0.00 0.31 0.00 0.00 61.69 61.09 3gbl s THR 65 Cb -0.06 -1.57 -0.02 0.00 0.01 0.00 0.00 72.50 70.87 3gbl s THR 65 CO 0.00 0.50 -0.18 -0.75 -0.69 0.00 0.00 174.62 173.50 3gbl s LYS 66 N 0.51 2.66 0.05 4.92 2.20 -0.61 -0.27 119.74 129.20 3gbl s LYS 66 Ca -0.16 -0.78 -0.04 0.00 -0.36 0.00 0.00 55.97 54.63 3gbl s LYS 66 Cb -0.17 -2.33 -0.02 0.00 -1.51 0.00 0.00 37.83 33.79 3gbl s LYS 66 CO 0.06 0.46 0.05 -1.54 -0.36 0.00 0.00 175.35 174.02 3gbl s SER 67 N -0.33 0.29 -0.03 1.43 1.04 -0.14 -0.40 113.70 115.56 3gbl s SER 67 Ca 0.02 -0.72 -0.29 0.00 0.48 0.00 0.00 55.95 55.44 3gbl s SER 67 Cb -0.13 0.22 0.07 0.00 0.10 0.00 0.00 66.02 66.28 3gbl s SER 67 CO 0.02 -0.56 0.64 0.54 0.98 0.00 0.00 173.24 174.86 3gbl s VAL 68 N -3.18 0.01 0.33 5.02 0.11 -0.87 -0.50 120.40 121.31 3gbl s VAL 68 Ca -0.00 -0.05 -0.29 0.00 -2.93 0.00 0.00 61.98 58.71 3gbl s VAL 68 Cb 0.02 -0.97 -0.10 0.00 -1.53 0.00 0.00 36.38 33.81 3gbl s VAL 68 CO -0.07 -0.03 1.25 -0.55 -3.33 0.00 0.00 175.10 172.37 3gbl s SER 69 N -1.33 6.85 0.16 3.54 0.15 -1.26 -1.03 113.70 120.78 3gbl s SER 69 Ca -0.10 2.57 -0.07 0.00 0.70 0.00 0.00 55.95 59.04 3gbl s SER 69 Cb -0.01 -2.64 -0.02 0.00 -1.71 0.00 0.00 66.02 61.65 3gbl s SER 69 CO 0.08 -0.47 0.23 0.72 1.20 0.00 0.00 173.24 175.00 3gbl s PHE 70 N -1.17 0.51 -0.38 3.44 -0.71 -0.13 -4.84 117.98 114.70 3gbl s PHE 70 Ca 0.49 -0.87 0.01 0.00 -1.04 0.00 0.00 56.93 55.51 3gbl s PHE 70 Cb -0.37 -0.16 0.12 0.00 -1.21 0.00 0.00 43.02 41.40 3gbl s PHE 70 CO 0.49 -0.67 0.17 0.21 -1.34 0.00 0.00 175.22 174.08 3gbl s LYS 71 N -3.99 1.09 0.21 1.99 2.20 -1.26 -0.94 119.74 119.03 3gbl s LYS 71 Ca 0.19 -1.65 -0.30 0.00 -0.36 0.00 0.00 55.97 53.84 3gbl s LYS 71 Cb 0.04 -2.27 -0.09 0.00 -1.51 0.00 0.00 37.83 34.00 3gbl s LYS 71 CO 0.00 -1.08 1.36 -1.25 -0.36 0.00 0.00 175.35 174.02 3gbl s PRO 72 N 0.86 4.35 0.29 4.03 0.04 -1.26 -4.74 135.00 138.57 3gbl s PRO 72 Ca 0.14 2.13 0.11 0.00 0.04 0.00 0.00 61.00 63.43 3gbl s PRO 72 Cb -0.22 -3.17 -0.05 0.00 0.04 0.00 0.00 34.50 31.10 3gbl s PRO 72 CO -0.09 -0.32 -0.17 -1.21 0.04 0.00 0.00 177.00 175.25 3gbl s GLU 73 N -0.10 1.70 0.26 4.56 0.41 -1.26 -1.06 118.70 123.21 3gbl s GLU 73 Ca 0.58 -1.81 -0.01 0.00 -0.41 0.00 0.00 54.97 53.32 3gbl s GLU 73 Cb -0.38 -1.72 0.56 0.00 -1.78 0.00 0.00 34.13 30.80 3gbl s GLU 73 CO 0.39 0.27 1.72 -0.22 -0.49 0.00 0.00 175.26 176.94 3gbl h LYS 74 N 2.22 0.44 -0.00 1.61 3.64 -1.99 -2.68 116.57 119.81 3gbl h LYS 74 Ca -0.40 -0.03 0.00 0.00 -1.27 0.00 0.00 60.65 58.95 3gbl h LYS 74 Cb 1.26 -0.10 0.00 0.00 -0.41 0.00 0.00 32.23 32.98 3gbl h LYS 74 CO 0.63 0.29 -0.36 -1.13 -2.27 0.00 0.00 179.45 176.61 3gbl n SER 75 N -5.00 0.51 -4.79 4.20 3.41 -1.26 -4.88 113.62 105.81 3gbl n SER 75 Ca 0.17 -0.28 -0.38 0.00 -0.26 0.00 0.00 58.87 58.13 3gbl n SER 75 Cb 0.50 0.10 -0.06 0.00 -0.26 0.00 0.00 64.21 64.48 3gbl n SER 75 CO 0.00 0.00 0.00 -1.81 -0.16 0.00 0.00 175.04 173.07 3gbl s ASP 76 N -2.87 6.72 -0.26 4.04 1.01 -1.01 -5.06 116.67 119.24 3gbl s ASP 76 Ca 0.15 0.86 -0.09 0.00 0.71 0.00 0.00 52.55 54.18 3gbl s ASP 76 Cb 0.18 -2.25 -0.04 0.00 1.01 0.00 0.00 42.92 41.82 3gbl s ASP 76 CO 0.63 0.20 0.12 -0.70 0.21 0.00 0.00 175.17 175.63 3gbl s GLU 77 N -0.36 3.80 -0.09 8.23 2.12 -1.26 -4.83 118.70 126.31 3gbl s GLU 77 Ca 0.23 -0.40 -0.05 0.00 0.36 0.00 0.00 54.97 55.11 3gbl s GLU 77 Cb -0.16 -3.46 -0.04 0.00 0.26 0.00 0.00 34.13 30.73 3gbl s GLU 77 CO 0.11 -0.16 0.12 0.71 -0.54 0.00 0.00 175.26 175.50 3gbl s TYR 78 N 1.61 3.51 0.17 5.30 2.02 -1.26 -0.10 117.35 128.60 3gbl s TYR 78 Ca 0.06 0.43 -0.13 0.00 -0.37 0.00 0.00 57.07 57.07 3gbl s TYR 78 Cb -0.15 -1.89 0.01 0.00 -0.40 0.00 0.00 41.96 39.53 3gbl s TYR 78 CO 0.07 0.67 0.38 -1.54 -1.57 0.00 0.00 175.55 173.56 3gbl s SER 79 N -1.19 -0.08 -0.15 2.29 1.04 -0.85 -0.31 113.70 114.44 3gbl s SER 79 Ca 0.17 -0.69 -0.01 0.00 0.48 0.00 0.00 55.95 55.91 3gbl s SER 79 Cb -0.12 0.49 -0.01 0.00 0.10 0.00 0.00 66.02 66.48 3gbl s SER 79 CO 0.07 -0.95 -0.12 0.00 0.98 0.00 0.00 173.24 173.21 3gbl s SER 81 N 0.66 4.24 -0.14 0.00 0.15 0.60 -0.38 113.70 118.83 3gbl s SER 81 Ca -0.07 -0.59 0.00 0.00 0.70 0.00 0.00 55.95 56.00 3gbl s SER 81 Cb -0.15 -1.70 0.02 0.00 -1.71 0.00 0.00 66.02 62.48 3gbl s SER 81 CO 0.02 -0.06 -0.12 -0.69 1.20 0.00 0.00 173.24 173.59 3gbl s VAL 82 N 1.41 1.42 -0.23 4.45 1.01 -0.41 -0.24 120.40 127.82 3gbl s VAL 82 Ca 0.04 -0.54 -0.07 0.00 0.00 0.00 0.00 61.98 61.41 3gbl s VAL 82 Cb -0.15 -1.35 -0.03 0.00 0.00 0.00 0.00 36.38 34.84 3gbl s VAL 82 CO -0.04 0.43 0.06 -0.60 0.00 0.00 0.00 175.10 174.95 3gbl s ARG 83 N 1.53 3.73 -0.02 2.72 3.52 -0.39 -0.61 118.95 129.44 3gbl s ARG 83 Ca 0.05 -0.45 -0.00 0.00 -0.13 0.00 0.00 55.73 55.19 3gbl s ARG 83 Cb -0.13 -3.28 0.02 0.00 -1.56 0.00 0.00 34.95 30.01 3gbl s ARG 83 CO -0.10 -0.05 0.03 -1.58 -0.81 0.00 0.00 175.30 172.78 3gbl s HIS 84 N 1.25 0.01 -1.47 5.12 2.46 -0.51 -2.00 115.29 120.15 3gbl s HIS 84 Ca 0.05 0.10 -0.06 0.00 0.47 0.00 0.00 55.06 55.61 3gbl s HIS 84 Cb -0.15 -0.14 0.05 0.00 -0.13 0.00 0.00 32.58 32.21 3gbl s HIS 84 CO 0.03 -0.06 0.66 -1.33 -2.47 0.00 0.00 174.74 171.58 3gbl n MET 85 N 3.76 -4.08 -1.92 2.88 2.81 -1.26 -1.67 117.12 117.64 3gbl n MET 85 Ca -0.22 0.48 -0.19 0.00 -1.81 0.00 0.00 57.70 55.97 3gbl n MET 85 Cb 0.54 -4.97 -0.05 0.00 -0.71 0.00 0.00 33.22 28.03 3gbl n MET 85 CO 0.00 0.00 0.00 0.43 1.51 0.00 0.00 175.97 177.91 3gbl n SER 86 N -2.91 -5.17 -4.08 7.83 7.64 -1.26 -4.97 113.62 110.70 3gbl n SER 86 Ca -0.16 0.28 -0.29 0.00 1.01 0.00 0.00 58.87 59.71 3gbl n SER 86 Cb 0.62 -4.48 -0.17 0.00 -1.01 0.00 0.00 64.21 59.17 3gbl n SER 86 CO 0.00 0.00 0.00 -0.54 -3.01 0.00 0.00 175.04 171.49 3gbl s LYS 87 N -4.22 2.33 -0.17 1.43 1.02 -0.67 -5.13 119.74 114.33 3gbl s LYS 87 Ca 0.00 -0.61 -0.12 0.00 0.02 0.00 0.00 55.97 55.26 3gbl s LYS 87 Cb 0.00 -1.92 -0.05 0.00 -0.52 0.00 0.00 37.83 35.34 3gbl s LYS 87 CO 0.00 -0.01 0.21 0.99 -0.92 0.00 0.00 175.35 175.62 3gbl s THR 88 N 0.83 5.36 -0.14 2.17 2.01 -1.26 -1.43 115.64 123.18 3gbl s THR 88 Ca -0.10 0.37 0.00 0.00 0.31 0.00 0.00 61.69 62.28 3gbl s THR 88 Cb -0.16 -3.55 -0.01 0.00 0.01 0.00 0.00 72.50 68.80 3gbl s THR 88 CO 0.01 0.42 -0.15 -0.75 -0.69 0.00 0.00 174.62 173.46 3gbl s LYS 89 N 0.34 3.26 -0.16 4.92 2.47 0.22 -4.96 119.74 125.84 3gbl s LYS 89 Ca 0.13 -0.74 -0.04 0.00 -1.56 0.00 0.00 55.97 53.76 3gbl s LYS 89 Cb -0.12 -2.61 -0.03 0.00 -1.46 0.00 0.00 37.83 33.61 3gbl s LYS 89 CO 0.01 0.09 -0.02 0.21 0.16 0.00 0.00 175.35 175.80 3gbl s LYS 90 N 0.63 3.71 -0.22 4.03 2.20 -1.26 -1.28 119.74 127.56 3gbl s LYS 90 Ca -0.08 -0.50 0.02 0.00 -0.36 0.00 0.00 55.97 55.05 3gbl s LYS 90 Cb -0.16 -2.96 0.04 0.00 -1.51 0.00 0.00 37.83 33.25 3gbl s LYS 90 CO 0.03 0.24 -0.15 0.42 -0.36 0.00 0.00 175.35 175.53 3gbl s ILE 91 N 0.37 2.09 0.13 5.43 -1.09 0.49 -4.97 121.20 123.64 3gbl s ILE 91 Ca -0.03 -1.27 -0.30 0.00 -2.23 0.00 0.00 60.65 56.82 3gbl s ILE 91 Cb -0.14 -2.05 -0.07 0.00 -1.58 0.00 0.00 42.46 38.62 3gbl s ILE 91 CO 0.03 0.26 1.19 -0.69 -1.23 0.00 0.00 174.94 174.49 3gbl s VAL 92 N 1.21 3.79 -0.03 2.92 1.01 -1.26 -0.87 120.40 127.16 3gbl s VAL 92 Ca -0.02 1.41 -0.30 0.00 0.00 0.00 0.00 61.98 63.08 3gbl s VAL 92 Cb -0.16 -3.90 -0.08 0.00 0.00 0.00 0.00 36.38 32.24 3gbl s VAL 92 CO -0.09 0.18 1.98 0.86 0.00 0.00 0.00 175.10 178.03 3gbl s TRP 93 N 0.40 1.33 -0.82 5.22 -0.00 0.57 -4.92 118.94 120.73 3gbl s TRP 93 Ca 0.55 -0.18 -0.18 0.00 -0.00 0.00 0.00 56.10 56.29 3gbl s TRP 93 Cb -0.31 -4.15 0.14 0.00 -0.00 0.00 0.00 33.47 29.15 3gbl s TRP 93 CO 0.33 -5.07 0.96 -2.00 -0.00 0.00 0.00 176.95 171.17 3gbl s GLU 94 N 4.82 3.45 -0.05 5.86 2.12 -1.26 -4.79 118.70 128.85 3gbl s GLU 94 Ca 0.89 -1.73 -0.24 0.00 0.36 0.00 0.00 54.97 54.26 3gbl s GLU 94 Cb -0.39 -4.63 -0.18 0.00 0.26 0.00 0.00 34.13 29.19 3gbl s GLU 94 CO 0.39 -1.64 0.99 0.66 -0.54 0.00 0.00 175.26 175.12 3gbl h SER 95 N 8.76 -0.10 -2.71 -1.70 4.64 -1.96 -3.49 113.55 116.98 3gbl h SER 95 Ca 0.02 -0.48 -0.29 0.00 -0.47 0.00 0.00 61.79 60.57 3gbl h SER 95 Cb 1.04 0.03 0.02 0.00 -0.31 0.00 0.00 62.40 63.18 3gbl h SER 95 CO 1.04 0.48 -0.40 0.59 -0.87 0.00 0.00 176.83 177.67 3gbl n ASN 96 N -4.86 -4.63 -0.34 4.97 3.02 -1.26 -4.88 115.26 107.27 3gbl n ASN 96 Ca -0.08 -0.11 0.04 0.00 -0.03 0.00 0.00 54.58 54.40 3gbl n ASN 96 Cb 0.29 -3.63 0.04 0.00 -0.61 0.00 0.00 39.78 35.86 3gbl n ASN 96 CO 0.00 0.00 0.00 0.23 -2.62 0.00 0.00 177.26 174.87