#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3he7 s LYS 3 N 0.00 3.10 0.21 -1.09 1.02 0.12 -4.95 119.74 118.14 3he7 s LYS 3 Ca 0.00 -0.80 -0.30 0.00 0.02 0.00 0.00 55.97 54.89 3he7 s LYS 3 Cb 0.00 -2.42 -0.09 0.00 -0.52 0.00 0.00 37.83 34.81 3he7 s LYS 3 CO 0.00 0.24 1.24 0.99 -0.92 0.00 0.00 175.35 176.90 3he7 s THR 4 N 0.23 3.36 0.34 2.17 2.01 -1.26 -2.50 115.64 119.99 3he7 s THR 4 Ca -0.12 1.16 -0.28 0.00 0.31 0.00 0.00 61.69 62.75 3he7 s THR 4 Cb -0.16 -3.74 -0.10 0.00 0.01 0.00 0.00 72.50 68.50 3he7 s THR 4 CO 0.07 0.19 1.33 -2.84 -0.69 0.00 0.00 174.62 172.68 3he7 s PRO 5 N -0.36 4.30 -0.05 4.92 0.02 -1.26 -4.39 135.00 138.17 3he7 s PRO 5 Ca 0.54 2.25 -0.17 0.00 0.02 0.00 0.00 61.00 63.64 3he7 s PRO 5 Cb -0.35 -3.04 -0.05 0.00 0.02 0.00 0.00 34.50 31.09 3he7 s PRO 5 CO 0.39 -0.25 0.47 -0.65 -0.33 0.00 0.00 177.00 176.63 3he7 s GLN 6 N -1.86 4.18 -0.10 5.54 -1.52 -0.29 -4.94 119.66 120.67 3he7 s GLN 6 Ca 0.50 0.48 0.04 0.00 -1.95 0.00 0.00 55.36 54.43 3he7 s GLN 6 Cb -0.40 -3.33 0.00 0.00 -0.22 0.00 0.00 33.01 29.05 3he7 s GLN 6 CO 0.54 0.41 -0.24 0.42 -0.25 0.00 0.00 175.29 176.17 3he7 s ILE 7 N -0.21 2.04 -0.06 1.08 1.01 -1.26 -1.12 121.20 122.68 3he7 s ILE 7 Ca 0.26 -1.01 -0.01 0.00 0.00 0.00 0.00 60.65 59.89 3he7 s ILE 7 Cb -0.16 -1.77 0.03 0.00 0.01 0.00 0.00 42.46 40.56 3he7 s ILE 7 CO 0.13 0.56 -0.01 -1.10 0.00 0.00 0.00 174.94 174.51 3he7 s GLN 8 N 0.38 0.67 -0.15 2.79 -0.21 -0.61 -5.00 119.66 117.54 3he7 s GLN 8 Ca -0.18 0.04 0.01 0.00 0.02 0.00 0.00 55.36 55.25 3he7 s GLN 8 Cb -0.18 -0.93 -0.00 0.00 1.00 0.00 0.00 33.01 32.91 3he7 s GLN 8 CO 0.08 -0.24 -0.16 0.08 -2.12 0.00 0.00 175.29 172.93 3he7 s VAL 9 N 1.65 2.58 -0.19 1.09 1.01 -1.26 -0.45 120.40 124.83 3he7 s VAL 9 Ca 0.00 -0.80 -0.20 0.00 0.00 0.00 0.00 61.98 60.97 3he7 s VAL 9 Cb -0.13 -2.08 0.05 0.00 0.00 0.00 0.00 36.38 34.23 3he7 s VAL 9 CO -0.04 0.52 0.56 -0.72 0.00 0.00 0.00 175.10 175.43 3he7 s TYR 10 N 0.75 -0.60 0.57 5.22 1.13 -0.36 -4.67 117.35 119.40 3he7 s TYR 10 Ca -0.07 1.42 -0.14 0.00 -1.41 0.00 0.00 57.07 56.87 3he7 s TYR 10 Cb -0.16 0.22 -0.06 0.00 -1.10 0.00 0.00 41.96 40.87 3he7 s TYR 10 CO 0.01 -0.33 1.01 -1.54 -2.51 0.00 0.00 175.55 172.19 3he7 s SER 11 N 0.09 6.34 0.03 -0.18 1.04 -1.26 -0.75 113.70 119.01 3he7 s SER 11 Ca -0.02 1.54 -0.17 0.00 0.48 0.00 0.00 55.95 57.78 3he7 s SER 11 Cb -0.04 -2.50 -0.23 0.00 0.10 0.00 0.00 66.02 63.35 3he7 s SER 11 CO 0.02 -0.79 1.14 -0.09 0.98 0.00 0.00 173.24 174.49 3he7 h ARG 12 N 0.33 0.53 -6.19 4.02 1.12 -1.19 -3.47 114.38 109.53 3he7 h ARG 12 Ca -0.46 -0.58 -0.60 0.00 -1.11 0.00 0.00 59.98 57.23 3he7 h ARG 12 Cb 1.19 0.16 -0.14 0.00 -0.01 0.00 0.00 29.97 31.17 3he7 h ARG 12 CO 0.61 1.20 -0.76 -1.01 -3.11 0.00 0.00 179.97 176.90 3he7 s HIS 13 N -3.25 2.27 -0.02 2.20 3.76 -1.26 -5.04 115.29 113.94 3he7 s HIS 13 Ca -0.12 -0.34 -0.38 0.00 -0.15 0.00 0.00 55.06 54.07 3he7 s HIS 13 Cb 0.05 -0.99 -0.17 0.00 1.11 0.00 0.00 32.58 32.59 3he7 s HIS 13 CO 0.86 0.70 1.43 -2.30 -0.85 0.00 0.00 174.74 174.58 3he7 n PRO 14 N -0.59 1.05 -1.79 8.40 -0.02 -1.26 -4.86 135.00 135.93 3he7 n PRO 14 Ca -0.05 0.38 -0.42 0.00 -2.02 0.00 0.00 63.50 61.39 3he7 n PRO 14 Cb 0.60 -2.02 -0.03 0.00 -0.02 0.00 0.00 33.50 32.03 3he7 n PRO 14 CO 0.00 0.00 0.00 -2.14 1.98 0.00 0.00 175.50 175.34 3he7 s PRO 15 N 1.27 4.15 -0.28 0.52 0.02 -1.26 -4.99 135.00 134.44 3he7 s PRO 15 Ca 0.89 2.53 -0.03 0.00 0.02 0.00 0.00 61.00 64.40 3he7 s PRO 15 Cb -1.02 -3.20 0.09 0.00 0.02 0.00 0.00 34.50 30.40 3he7 s PRO 15 CO 0.53 -0.73 0.11 -1.21 -0.33 0.00 0.00 177.00 175.37 3he7 s GLU 16 N 1.48 0.33 -0.39 5.54 2.02 -1.26 -5.11 118.70 121.31 3he7 s GLU 16 Ca 0.74 -0.60 -0.43 0.00 0.02 0.00 0.00 54.97 54.70 3he7 s GLU 16 Cb -0.47 -1.48 -0.18 0.00 0.10 0.00 0.00 34.13 32.10 3he7 s GLU 16 CO 0.32 -0.95 1.69 0.09 0.02 0.00 0.00 175.26 176.43 3he7 n ASN 17 N 5.15 1.79 0.00 -0.19 3.02 -1.26 -0.36 115.26 123.41 3he7 n ASN 17 Ca -0.05 1.12 0.00 0.00 -0.03 0.00 0.00 54.58 55.61 3he7 n ASN 17 Cb 0.43 -1.01 0.00 0.00 -0.61 0.00 0.00 39.78 38.59 3he7 n ASN 17 CO 0.00 0.00 0.00 0.61 -2.62 0.00 0.00 177.26 175.25 3he7 n GLY 18 N 4.20 2.60 3.72 7.41 0.00 -0.54 -5.00 105.19 117.58 3he7 n GLY 18 Ca 0.29 0.00 -0.39 0.00 0.00 0.00 0.00 46.02 45.93 3he7 n GLY 18 CO 0.00 0.00 0.00 1.25 0.00 0.00 0.00 173.32 174.57 3he7 s LYS 19 N -0.08 4.36 0.58 1.61 2.20 0.51 -4.95 119.74 123.96 3he7 s LYS 19 Ca 0.00 0.58 -0.21 0.00 -0.36 0.00 0.00 55.97 55.98 3he7 s LYS 19 Cb 0.00 -3.45 -0.04 0.00 -1.51 0.00 0.00 37.83 32.83 3he7 s LYS 19 CO 0.00 0.10 1.30 -0.35 -0.36 0.00 0.00 175.35 176.04 3he7 n PRO 20 N 3.81 1.46 -4.09 4.03 -0.04 -1.26 -4.18 135.00 134.73 3he7 n PRO 20 Ca -0.05 0.54 -0.13 0.00 -0.04 0.00 0.00 63.50 63.82 3he7 n PRO 20 Cb 0.51 -2.51 -0.05 0.00 -0.04 0.00 0.00 33.50 31.41 3he7 n PRO 20 CO 0.00 0.00 0.00 1.21 -0.04 0.00 0.00 175.50 176.67 3he7 s ASN 21 N -1.06 0.66 -0.14 3.54 2.47 0.11 -4.99 114.94 115.54 3he7 s ASN 21 Ca 0.75 -1.37 -0.01 0.00 0.42 0.00 0.00 52.86 52.65 3he7 s ASN 21 Cb -0.41 0.62 -0.02 0.00 -1.45 0.00 0.00 41.25 39.99 3he7 s ASN 21 CO 0.47 -1.22 -0.11 -0.63 -3.72 0.00 0.00 177.10 171.89 3he7 s ILE 22 N -3.36 3.19 -0.17 -5.21 1.01 -1.26 -0.86 121.20 114.53 3he7 s ILE 22 Ca 0.30 -0.61 -0.09 0.00 0.00 0.00 0.00 60.65 60.25 3he7 s ILE 22 Cb 0.00 -2.35 -0.05 0.00 0.01 0.00 0.00 42.46 40.07 3he7 s ILE 22 CO 0.17 0.52 0.13 -0.22 0.00 0.00 0.00 174.94 175.54 3he7 s LEU 23 N 0.39 4.27 -0.15 2.97 2.96 0.07 -0.54 118.68 128.64 3he7 s LEU 23 Ca -0.09 0.32 -0.04 0.00 -0.22 0.00 0.00 54.13 54.10 3he7 s LEU 23 Cb -0.16 -2.08 -0.03 0.00 0.50 0.00 0.00 46.19 44.43 3he7 s LEU 23 CO 0.05 0.27 -0.02 0.20 -1.32 0.00 0.00 176.35 175.53 3he7 s ASN 24 N -0.19 4.97 -0.35 3.68 0.01 0.08 -1.91 114.94 121.22 3he7 s ASN 24 Ca 0.11 -0.07 0.01 0.00 -0.71 0.00 0.00 52.86 52.20 3he7 s ASN 24 Cb -0.11 -1.77 0.09 0.00 0.41 0.00 0.00 41.25 39.87 3he7 s ASN 24 CO 0.00 0.19 0.09 0.00 -1.51 0.00 0.00 177.10 175.88 3he7 s TYR 26 N 1.05 3.21 -0.18 0.00 5.04 0.40 -1.09 117.35 125.78 3he7 s TYR 26 Ca 0.06 -0.21 -0.06 0.00 -2.44 0.00 0.00 57.07 54.42 3he7 s TYR 26 Cb -0.21 -2.67 -0.04 0.00 0.35 0.00 0.00 41.96 39.40 3he7 s TYR 26 CO -0.06 -0.49 0.04 0.08 -1.34 0.00 0.00 175.55 173.78 3he7 s VAL 27 N 1.94 4.55 0.32 3.14 1.01 -0.28 -1.57 120.40 129.52 3he7 s VAL 27 Ca 0.10 -0.12 0.04 0.00 0.00 0.00 0.00 61.98 62.00 3he7 s VAL 27 Cb -0.17 -3.04 -0.03 0.00 0.00 0.00 0.00 36.38 33.14 3he7 s VAL 27 CO 0.12 0.47 0.20 0.42 0.00 0.00 0.00 175.10 176.30 3he7 s THR 28 N 0.38 0.22 -1.79 3.92 -4.23 -0.27 -0.78 115.64 113.09 3he7 s THR 28 Ca 0.01 -2.00 0.00 0.00 -1.18 0.00 0.00 61.69 58.52 3he7 s THR 28 Cb -0.13 -2.48 0.00 0.00 1.34 0.00 0.00 72.50 71.23 3he7 s THR 28 CO 0.01 0.00 0.00 0.00 -0.54 0.00 0.00 174.62 174.09 3he7 n GLN 29 N -0.62 -1.58 -4.12 3.99 1.13 -0.12 -1.14 117.38 114.93 3he7 n GLN 29 Ca 0.02 1.00 -0.24 0.00 -1.94 0.00 0.00 57.00 55.84 3he7 n GLN 29 Cb 0.64 -5.46 -0.05 0.00 0.11 0.00 0.00 30.24 25.48 3he7 n GLN 29 CO 0.00 0.00 0.00 -0.59 -1.44 0.00 0.00 177.06 175.03 3he7 s PHE 30 N -2.69 3.09 -0.29 1.08 -0.71 -1.24 -4.32 117.98 112.90 3he7 s PHE 30 Ca 0.00 -0.08 -0.15 0.00 -1.04 0.00 0.00 56.93 55.66 3he7 s PHE 30 Cb 0.00 -1.44 0.12 0.00 -1.21 0.00 0.00 43.02 40.49 3he7 s PHE 30 CO 0.00 0.52 0.81 -1.58 -1.34 0.00 0.00 175.22 173.63 3he7 s HIS 31 N -1.95 -0.90 0.91 3.49 2.46 -1.04 -3.07 115.29 115.19 3he7 s HIS 31 Ca 0.32 1.74 -0.12 0.00 0.47 0.00 0.00 55.06 57.47 3he7 s HIS 31 Cb -0.09 0.54 0.13 0.00 -0.13 0.00 0.00 32.58 33.03 3he7 s HIS 31 CO 0.24 -0.45 1.09 -2.14 -2.47 0.00 0.00 174.74 171.01 3he7 s PRO 32 N 1.76 1.17 0.00 2.88 0.02 -1.26 -0.70 135.00 138.87 3he7 s PRO 32 Ca -0.09 0.77 0.00 0.00 0.02 0.00 0.00 61.00 61.70 3he7 s PRO 32 Cb -0.05 -1.80 0.00 0.00 0.02 0.00 0.00 34.50 32.66 3he7 s PRO 32 CO -0.18 -2.29 0.68 -2.30 -0.33 0.00 0.00 177.00 172.58 3he7 n PRO 33 N -3.91 0.73 -2.85 5.54 -0.02 -1.26 -4.67 135.00 128.56 3he7 n PRO 33 Ca 0.07 0.00 -0.43 0.00 -2.02 0.00 0.00 63.50 61.12 3he7 n PRO 33 Cb 0.56 -1.05 -0.04 0.00 -0.02 0.00 0.00 33.50 32.94 3he7 n PRO 33 CO 0.00 0.00 0.00 -1.58 1.98 0.00 0.00 175.50 175.90 3he7 s HIS 34 N -1.86 2.78 0.00 6.00 2.46 -1.26 -5.01 115.29 118.41 3he7 s HIS 34 Ca 0.00 -0.13 0.01 0.00 0.47 0.00 0.00 55.06 55.40 3he7 s HIS 34 Cb 0.00 -4.09 -0.00 0.00 -0.13 0.00 0.00 32.58 28.35 3he7 s HIS 34 CO 0.00 -1.40 -0.03 -1.50 -2.47 0.00 0.00 174.74 169.35 3he7 s ILE 35 N 3.93 0.19 -0.16 0.89 1.10 -1.26 -4.55 121.20 121.34 3he7 s ILE 35 Ca 0.28 -0.24 0.01 0.00 -0.51 0.00 0.00 60.65 60.20 3he7 s ILE 35 Cb -0.14 -0.19 0.01 0.00 0.15 0.00 0.00 42.46 42.29 3he7 s ILE 35 CO 0.17 -0.03 -0.19 -0.70 -2.11 0.00 0.00 174.94 172.08 3he7 s GLU 36 N -0.29 3.07 -0.10 3.50 2.56 -0.97 -5.01 118.70 121.47 3he7 s GLU 36 Ca -0.02 -0.81 0.03 0.00 0.00 0.00 0.00 54.97 54.17 3he7 s GLU 36 Cb -0.02 -2.54 -0.01 0.00 2.00 0.00 0.00 34.13 33.55 3he7 s GLU 36 CO -0.00 -0.07 -0.18 0.42 -0.56 0.00 0.00 175.26 174.87 3he7 s ILE 37 N 0.98 2.62 0.09 -3.70 1.01 -1.26 -1.01 121.20 119.92 3he7 s ILE 37 Ca -0.03 -0.83 0.07 0.00 0.00 0.00 0.00 60.65 59.86 3he7 s ILE 37 Cb -0.15 -2.04 -0.03 0.00 0.01 0.00 0.00 42.46 40.25 3he7 s ILE 37 CO -0.05 0.55 -0.18 -1.10 0.00 0.00 0.00 174.94 174.17 3he7 s GLN 38 N 0.12 0.99 -0.06 2.79 -0.21 0.10 -5.00 119.66 118.39 3he7 s GLN 38 Ca -0.09 -1.06 0.06 0.00 0.02 0.00 0.00 55.36 54.28 3he7 s GLN 38 Cb -0.15 -1.14 -0.01 0.00 1.00 0.00 0.00 33.01 32.71 3he7 s GLN 38 CO 0.06 0.26 -0.25 -1.64 -2.12 0.00 0.00 175.29 171.60 3he7 s MET 39 N -1.82 2.62 -0.07 2.91 -1.94 -1.26 -0.73 119.30 119.00 3he7 s MET 39 Ca 0.03 -0.89 0.04 0.00 -1.71 0.00 0.00 55.69 53.16 3he7 s MET 39 Cb -0.10 -2.17 0.00 0.00 2.01 0.00 0.00 34.83 34.57 3he7 s MET 39 CO 0.03 0.34 -0.20 -0.51 -0.01 0.00 0.00 175.02 174.68 3he7 s LEU 40 N -0.06 1.94 -0.33 -0.03 1.43 0.77 -1.45 118.68 120.94 3he7 s LEU 40 Ca -0.07 -0.44 -0.07 0.00 -1.03 0.00 0.00 54.13 52.53 3he7 s LEU 40 Cb -0.14 -1.15 0.03 0.00 0.03 0.00 0.00 46.19 44.96 3he7 s LEU 40 CO 0.05 0.14 0.10 -0.75 0.23 0.00 0.00 176.35 176.12 3he7 s LYS 41 N 0.25 2.75 -1.31 1.70 2.20 -0.29 -1.62 119.74 123.42 3he7 s LYS 41 Ca -0.11 -1.09 -0.09 0.00 -0.36 0.00 0.00 55.97 54.32 3he7 s LYS 41 Cb -0.15 -3.45 0.01 0.00 -1.51 0.00 0.00 37.83 32.73 3he7 s LYS 41 CO 0.05 -0.61 1.13 0.09 -0.36 0.00 0.00 175.35 175.66 3he7 n ASN 42 N 4.83 -6.24 -0.28 1.43 3.02 0.06 -2.59 115.26 115.49 3he7 n ASN 42 Ca -0.13 -0.52 -0.04 0.00 -0.03 0.00 0.00 54.58 53.87 3he7 n ASN 42 Cb 0.46 -4.87 -0.02 0.00 -0.61 0.00 0.00 39.78 34.74 3he7 n ASN 42 CO 0.00 0.00 0.00 0.61 -2.62 0.00 0.00 177.26 175.25 3he7 n GLY 43 N -1.95 0.65 3.28 7.41 0.00 -1.26 -5.03 105.19 108.29 3he7 n GLY 43 Ca 0.01 -0.46 -0.27 0.00 0.00 0.00 0.00 46.02 45.30 3he7 n GLY 43 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 3he7 s LYS 44 N -1.73 1.55 0.30 1.61 1.02 -1.07 -5.05 119.74 116.36 3he7 s LYS 44 Ca 0.00 -0.99 -0.29 0.00 0.02 0.00 0.00 55.97 54.71 3he7 s LYS 44 Cb 0.00 -1.68 -0.13 0.00 -0.52 0.00 0.00 37.83 35.50 3he7 s LYS 44 CO 0.00 0.43 1.18 1.63 -0.92 0.00 0.00 175.35 177.67 3he7 n LYS 45 N 1.86 1.74 -0.77 1.68 5.02 -1.26 -1.14 118.16 125.29 3he7 n LYS 45 Ca -0.17 0.61 0.00 0.00 -2.02 0.00 0.00 58.31 56.73 3he7 n LYS 45 Cb 0.53 -2.11 0.00 0.00 -0.02 0.00 0.00 35.03 33.43 3he7 n LYS 45 CO 0.00 0.00 0.00 -0.89 -0.52 0.00 0.00 177.40 175.99 3he7 n ILE 46 N 0.55 0.00 -1.47 -0.18 5.41 -0.53 -4.79 119.36 118.35 3he7 n ILE 46 Ca 0.08 0.00 -0.61 0.00 1.00 0.00 0.00 62.75 63.22 3he7 n ILE 46 Cb 0.33 -0.94 -0.10 0.00 -0.71 0.00 0.00 39.64 38.21 3he7 n ILE 46 CO 0.00 0.00 0.00 1.17 0.00 0.00 0.00 176.55 177.72 3he7 n LYS 48 N -0.69 0.21 -4.15 0.38 0.00 -1.26 -5.11 118.16 107.55 3he7 n LYS 48 Ca 0.00 0.07 -0.33 0.00 0.00 0.00 0.00 58.31 58.05 3he7 n LYS 48 Cb 0.00 -1.65 -0.16 0.00 0.00 0.00 0.00 35.03 33.22 3he7 n LYS 48 CO 0.00 0.00 0.00 0.08 0.00 0.00 0.00 177.40 177.48 3he7 s VAL 49 N 4.98 2.19 0.42 3.15 1.01 -1.26 -4.81 120.40 126.09 3he7 s VAL 49 Ca 1.12 -0.90 -0.21 0.00 0.00 0.00 0.00 61.98 61.99 3he7 s VAL 49 Cb -1.40 -1.92 -0.11 0.00 0.00 0.00 0.00 36.38 32.95 3he7 s VAL 49 CO 0.69 0.53 0.96 -1.61 0.00 0.00 0.00 175.10 175.67 3he7 s GLU 50 N 1.26 4.23 0.00 2.72 2.02 -0.53 -4.89 118.70 123.52 3he7 s GLU 50 Ca 0.04 1.17 0.06 0.00 0.02 0.00 0.00 54.97 56.26 3he7 s GLU 50 Cb -0.13 -2.24 -0.02 0.00 0.10 0.00 0.00 34.13 31.84 3he7 s GLU 50 CO -0.11 -0.04 -0.18 -1.64 0.02 0.00 0.00 175.26 173.31 3he7 s MET 51 N -3.06 1.37 0.57 1.61 -1.94 -1.26 -1.60 119.30 114.99 3he7 s MET 51 Ca 0.61 -0.71 -0.08 0.00 -1.71 0.00 0.00 55.69 53.80 3he7 s MET 51 Cb -0.11 -1.36 -0.02 0.00 2.01 0.00 0.00 34.83 35.34 3he7 s MET 51 CO 0.15 0.37 0.93 -1.54 -0.01 0.00 0.00 175.02 174.91 3he7 s SER 52 N -0.66 6.05 0.29 3.03 1.04 -0.25 -5.02 113.70 118.17 3he7 s SER 52 Ca 0.06 1.09 -0.30 0.00 0.48 0.00 0.00 55.95 57.29 3he7 s SER 52 Cb -0.07 -2.20 -0.12 0.00 0.10 0.00 0.00 66.02 63.73 3he7 s SER 52 CO 0.00 -0.85 1.54 0.47 0.98 0.00 0.00 173.24 175.38 3he7 n ASP 53 N -2.58 3.60 -4.77 7.02 8.00 -1.26 -4.64 116.55 121.93 3he7 n ASP 53 Ca 0.04 1.15 -0.39 0.00 0.71 0.00 0.00 54.79 56.30 3he7 n ASP 53 Cb 0.55 -1.56 -0.01 0.00 -0.02 0.00 0.00 41.12 40.09 3he7 n ASP 53 CO 0.00 0.00 0.00 -0.32 -0.39 0.00 0.00 177.20 176.49 3he7 s MET 54 N -0.61 4.02 0.29 -1.24 1.75 -1.26 -4.81 119.30 117.44 3he7 s MET 54 Ca 0.64 2.05 0.04 0.00 -1.25 0.00 0.00 55.69 57.17 3he7 s MET 54 Cb -0.53 -2.75 -0.01 0.00 2.84 0.00 0.00 34.83 34.38 3he7 s MET 54 CO 0.50 -0.42 0.31 0.45 -0.65 0.00 0.00 175.02 175.21 3he7 n SER 55 N 0.15 -0.81 -3.96 1.11 2.88 -0.95 -5.03 113.62 107.01 3he7 n SER 55 Ca 0.04 -2.81 -0.09 0.00 -1.33 0.00 0.00 58.87 54.67 3he7 n SER 55 Cb 0.44 1.71 -0.08 0.00 -0.75 0.00 0.00 64.21 65.54 3he7 n SER 55 CO 0.00 0.00 0.00 0.72 -1.23 0.00 0.00 175.04 174.53 3he7 s PHE 56 N -3.17 0.40 0.51 0.66 -0.12 -1.26 -1.25 117.98 113.75 3he7 s PHE 56 Ca 0.31 -0.79 0.04 0.00 -0.05 0.00 0.00 56.93 56.44 3he7 s PHE 56 Cb 0.01 -0.13 0.04 0.00 -0.63 0.00 0.00 43.02 42.30 3he7 s PHE 56 CO 0.22 -0.62 0.31 -1.13 -0.05 0.00 0.00 175.22 173.95 3he7 n SER 57 N -0.14 2.80 0.12 1.98 3.41 -0.38 -4.96 113.62 116.45 3he7 n SER 57 Ca -0.10 -2.85 0.18 0.00 -0.26 0.00 0.00 58.87 55.84 3he7 n SER 57 Cb 0.63 0.04 0.75 0.00 -0.26 0.00 0.00 64.21 65.37 3he7 n SER 57 CO 0.00 0.00 0.00 0.11 -0.16 0.00 0.00 175.04 174.99 3he7 h LYS 58 N 0.00 0.00 -0.29 4.33 1.57 -2.03 0.47 116.57 120.62 3he7 h LYS 58 Ca -0.34 0.00 0.00 0.00 -1.87 0.00 0.00 60.65 58.44 3he7 h LYS 58 Cb 1.20 0.00 0.00 0.00 0.08 0.00 0.00 32.23 33.51 3he7 h LYS 58 CO 0.55 0.00 0.00 -0.40 -0.57 0.00 0.00 179.45 179.03 3he7 n ASP 59 N -4.02 1.43 0.00 0.86 5.75 -1.26 -4.90 116.55 114.41 3he7 n ASP 59 Ca 0.05 -2.02 0.00 0.00 -0.01 0.00 0.00 54.79 52.81 3he7 n ASP 59 Cb 0.46 -0.19 0.00 0.00 -1.03 0.00 0.00 41.12 40.36 3he7 n ASP 59 CO 0.00 0.00 0.00 0.79 -0.11 0.00 0.00 177.20 177.88 3he7 n TRP 60 N 0.24 0.00 -2.80 2.11 7.02 0.16 -5.01 117.44 119.17 3he7 n TRP 60 Ca 0.09 0.00 -0.37 0.00 -1.02 0.00 0.00 57.50 56.19 3he7 n TRP 60 Cb 0.23 -0.70 -0.06 0.00 -2.42 0.00 0.00 31.31 28.36 3he7 n TRP 60 CO 0.00 0.00 0.00 -1.54 -2.02 0.00 0.00 177.69 174.13 3he7 s SER 61 N -2.32 7.36 0.44 -0.99 1.04 -1.25 -4.73 113.70 113.25 3he7 s SER 61 Ca 0.00 1.82 -0.12 0.00 0.48 0.00 0.00 55.95 58.13 3he7 s SER 61 Cb 0.00 -2.57 -0.07 0.00 0.10 0.00 0.00 66.02 63.48 3he7 s SER 61 CO 0.00 -0.02 0.84 -0.36 0.98 0.00 0.00 173.24 174.68 3he7 s PHE 62 N -1.54 3.47 -0.12 5.02 0.40 -1.17 -1.25 117.98 122.79 3he7 s PHE 62 Ca 0.48 1.16 -0.19 0.00 -0.60 0.00 0.00 56.93 57.78 3he7 s PHE 62 Cb -0.20 -2.54 0.04 0.00 0.51 0.00 0.00 43.02 40.84 3he7 s PHE 62 CO 0.25 -0.20 0.47 1.52 0.70 0.00 0.00 175.22 177.96 3he7 s TYR 63 N -2.48 -0.46 -0.06 0.36 -0.85 -0.38 -0.94 117.35 112.54 3he7 s TYR 63 Ca 0.53 1.01 -0.11 0.00 -0.52 0.00 0.00 57.07 57.99 3he7 s TYR 63 Cb -0.10 0.20 0.02 0.00 0.38 0.00 0.00 41.96 42.46 3he7 s TYR 63 CO 0.32 -0.35 0.26 -1.50 -1.52 0.00 0.00 175.55 172.76 3he7 s ILE 64 N -0.40 0.03 -0.22 -3.49 2.07 0.04 -2.24 121.20 117.00 3he7 s ILE 64 Ca -0.05 -0.27 -0.03 0.00 -1.41 0.00 0.00 60.65 58.88 3he7 s ILE 64 Cb -0.03 -0.46 0.00 0.00 0.13 0.00 0.00 42.46 42.10 3he7 s ILE 64 CO 0.03 -0.15 -0.06 -0.22 -1.91 0.00 0.00 174.94 172.63 3he7 s LEU 65 N -0.58 2.86 -0.11 8.50 2.96 -1.26 -1.12 118.68 129.93 3he7 s LEU 65 Ca -0.07 -0.50 -0.02 0.00 -0.22 0.00 0.00 54.13 53.32 3he7 s LEU 65 Cb -0.04 -1.70 -0.03 0.00 0.50 0.00 0.00 46.19 44.92 3he7 s LEU 65 CO 0.02 -0.04 -0.03 0.00 -1.32 0.00 0.00 176.35 174.98 3he7 s ALA 66 N 1.43 3.10 0.01 5.97 0.00 -0.25 -1.09 121.76 130.93 3he7 s ALA 66 Ca 0.05 -0.83 -0.06 0.00 0.00 0.00 0.00 51.96 51.12 3he7 s ALA 66 Cb -0.14 -1.47 -0.01 0.00 0.00 0.00 0.00 23.12 21.50 3he7 s ALA 66 CO -0.05 0.41 0.10 -3.38 0.00 0.00 0.00 175.76 172.84 3he7 s HIS 67 N -0.30 0.12 0.08 0.00 -3.43 -0.63 0.92 115.29 112.05 3he7 s HIS 67 Ca 0.05 -0.29 -0.06 0.00 -0.80 0.00 0.00 55.06 53.96 3he7 s HIS 67 Cb -0.12 -0.10 -0.01 0.00 -1.43 0.00 0.00 32.58 30.92 3he7 s HIS 67 CO 0.02 -0.29 0.12 -0.08 -2.00 0.00 0.00 174.74 172.52 3he7 s THR 68 N -1.67 0.16 -0.17 -5.38 -1.32 -0.80 -1.45 115.64 105.02 3he7 s THR 68 Ca -0.13 -1.39 -0.20 0.00 -1.21 0.00 0.00 61.69 58.76 3he7 s THR 68 Cb -0.07 -1.41 -0.03 0.00 -1.51 0.00 0.00 72.50 69.48 3he7 s THR 68 CO -0.00 -0.75 0.59 -1.61 -2.21 0.00 0.00 174.62 170.64 3he7 s GLU 69 N -3.88 4.26 0.12 7.08 2.02 -1.26 -0.75 118.70 126.28 3he7 s GLU 69 Ca 0.06 0.58 0.01 0.00 0.02 0.00 0.00 54.97 55.64 3he7 s GLU 69 Cb 0.06 -3.54 -0.04 0.00 0.10 0.00 0.00 34.13 30.71 3he7 s GLU 69 CO -0.10 -0.12 -0.01 -0.59 0.02 0.00 0.00 175.26 174.46 3he7 s PHE 70 N 1.52 0.94 -0.26 1.61 -0.71 -0.04 -4.95 117.98 116.08 3he7 s PHE 70 Ca 0.28 -1.05 0.03 0.00 -1.04 0.00 0.00 56.93 55.15 3he7 s PHE 70 Cb -0.16 -0.55 0.06 0.00 -1.21 0.00 0.00 43.02 41.16 3he7 s PHE 70 CO 0.11 -0.29 -0.09 -0.08 -1.34 0.00 0.00 175.22 173.53 3he7 s THR 71 N -3.78 2.10 0.42 -4.49 -1.32 -1.26 0.09 115.64 107.40 3he7 s THR 71 Ca 0.18 -1.63 -0.26 0.00 -1.21 0.00 0.00 61.69 58.77 3he7 s THR 71 Cb 0.06 -2.25 -0.09 0.00 -1.51 0.00 0.00 72.50 68.71 3he7 s THR 71 CO -0.01 -0.08 1.39 -2.65 -2.21 0.00 0.00 174.62 171.06 3he7 n PRO 72 N 4.45 2.23 -4.20 7.08 -0.02 -1.26 -4.83 135.00 138.45 3he7 n PRO 72 Ca -0.13 0.79 -0.12 0.00 -2.02 0.00 0.00 63.50 62.03 3he7 n PRO 72 Cb 0.42 -2.55 -0.10 0.00 -0.02 0.00 0.00 33.50 31.25 3he7 n PRO 72 CO 0.00 0.00 0.00 0.99 1.98 0.00 0.00 175.50 178.47 3he7 s THR 73 N -1.18 0.02 -1.54 3.45 2.01 -1.26 -1.47 115.64 115.68 3he7 s THR 73 Ca 0.59 -1.99 0.28 0.00 0.31 0.00 0.00 61.69 60.88 3he7 s THR 73 Cb -0.48 -2.46 0.34 0.00 0.01 0.00 0.00 72.50 69.91 3he7 s THR 73 CO 0.59 -0.05 1.74 -1.84 -0.69 0.00 0.00 174.62 174.38 3he7 n GLU 74 N -0.26 0.58 -0.00 4.92 0.28 -1.26 -4.26 120.64 120.65 3he7 n GLU 74 Ca 0.01 -0.25 -0.00 0.00 -0.16 0.00 0.00 57.16 56.76 3he7 n GLU 74 Cb 0.66 -1.49 -0.00 0.00 1.43 0.00 0.00 31.44 32.03 3he7 n GLU 74 CO 0.00 0.00 0.00 0.25 -0.16 0.00 0.00 177.13 177.22 3he7 n THR 75 N -0.99 0.04 -2.23 3.84 -2.24 -1.26 -5.03 114.28 106.41 3he7 n THR 75 Ca 0.12 -0.03 -0.42 0.00 -2.27 0.00 0.00 64.05 61.45 3he7 n THR 75 Cb 0.31 -0.97 -0.03 0.00 -2.10 0.00 0.00 70.33 67.54 3he7 n THR 75 CO 0.00 0.00 0.00 -1.81 -0.57 0.00 0.00 175.07 172.69 3he7 s ASP 76 N -3.10 6.86 0.07 3.42 1.01 -1.26 -5.02 116.67 118.65 3he7 s ASP 76 Ca -0.00 2.10 -0.12 0.00 0.71 0.00 0.00 52.55 55.24 3he7 s ASP 76 Cb 0.00 -2.56 -0.06 0.00 1.01 0.00 0.00 42.92 41.31 3he7 s ASP 76 CO 0.03 -0.71 0.42 0.42 0.21 0.00 0.00 175.17 175.54 3he7 s THR 77 N 2.34 5.05 -0.01 -1.27 -4.23 -1.26 -4.63 115.64 111.63 3he7 s THR 77 Ca 0.63 0.60 0.03 0.00 -1.18 0.00 0.00 61.69 61.77 3he7 s THR 77 Cb -0.31 -3.67 -0.01 0.00 1.34 0.00 0.00 72.50 69.85 3he7 s THR 77 CO 0.26 0.35 -0.11 -0.31 -0.54 0.00 0.00 174.62 174.28 3he7 s TYR 78 N -1.33 0.95 0.04 3.99 1.51 -1.26 -0.76 117.35 120.49 3he7 s TYR 78 Ca 0.31 -0.18 -0.21 0.00 -1.01 0.00 0.00 57.07 55.98 3he7 s TYR 78 Cb -0.15 -0.62 0.05 0.00 -0.11 0.00 0.00 41.96 41.13 3he7 s TYR 78 CO 0.17 -0.02 0.49 0.00 -1.11 0.00 0.00 175.55 175.07 3he7 s ALA 79 N -0.22 -1.23 -0.15 3.71 0.00 -0.64 -0.03 121.76 123.20 3he7 s ALA 79 Ca 0.04 0.52 -0.05 0.00 0.00 0.00 0.00 51.96 52.47 3he7 s ALA 79 Cb -0.04 0.35 -0.03 0.00 0.00 0.00 0.00 23.12 23.40 3he7 s ALA 79 CO -0.00 -0.48 0.01 0.00 0.00 0.00 0.00 175.76 175.29 3he7 s ARG 81 N 0.05 2.77 -0.04 0.00 3.52 0.09 -0.40 118.95 124.94 3he7 s ARG 81 Ca 0.03 -0.88 0.01 0.00 -0.13 0.00 0.00 55.73 54.75 3he7 s ARG 81 Cb -0.13 -2.24 0.02 0.00 -1.56 0.00 0.00 34.95 31.05 3he7 s ARG 81 CO 0.02 0.30 -0.04 0.08 -0.81 0.00 0.00 175.30 174.85 3he7 s VAL 82 N 0.04 0.50 -0.13 7.11 1.01 -0.22 0.03 120.40 128.73 3he7 s VAL 82 Ca -0.10 -0.12 -0.03 0.00 0.00 0.00 0.00 61.98 61.74 3he7 s VAL 82 Cb -0.15 -0.52 -0.03 0.00 0.00 0.00 0.00 36.38 35.68 3he7 s VAL 82 CO 0.06 0.21 -0.04 -0.54 0.00 0.00 0.00 175.10 174.79 3he7 s LYS 83 N 0.83 3.42 -0.04 2.72 1.02 -0.18 -1.76 119.74 125.75 3he7 s LYS 83 Ca -0.11 -0.51 -0.23 0.00 0.02 0.00 0.00 55.97 55.14 3he7 s LYS 83 Cb -0.14 -2.84 0.05 0.00 -0.52 0.00 0.00 37.83 34.38 3he7 s LYS 83 CO 0.00 0.37 0.50 -1.58 -0.92 0.00 0.00 175.35 173.72 3he7 s HIS 84 N -0.00 -0.43 0.59 3.18 2.46 -1.26 -2.28 115.29 117.54 3he7 s HIS 84 Ca 0.01 0.74 0.29 0.00 0.47 0.00 0.00 55.06 56.56 3he7 s HIS 84 Cb -0.13 0.25 1.63 0.00 -0.13 0.00 0.00 32.58 34.20 3he7 s HIS 84 CO 0.03 -0.49 2.07 0.00 -2.47 0.00 0.00 174.74 173.88 3he7 h ALA 85 N 3.52 1.86 0.00 1.58 0.00 -1.94 -1.87 119.26 122.41 3he7 h ALA 85 Ca -0.28 -0.01 0.00 0.00 0.00 0.00 0.00 54.91 54.62 3he7 h ALA 85 Cb 1.16 0.02 0.00 0.00 0.00 0.00 0.00 17.79 18.96 3he7 h ALA 85 CO 0.38 -0.35 0.00 0.66 0.00 0.00 0.00 179.25 179.95 3he7 h SER 86 N 0.00 0.00 -4.39 0.00 4.64 -1.89 -3.44 113.55 108.47 3he7 h SER 86 Ca 0.10 0.00 -0.70 0.00 -0.47 0.00 0.00 61.79 60.73 3he7 h SER 86 Cb 0.58 0.00 -0.28 0.00 -0.31 0.00 0.00 62.40 62.39 3he7 h SER 86 CO -0.00 0.00 -0.85 -0.04 -0.87 0.00 0.00 176.83 175.07 3he7 s MET 87 N -3.57 2.27 0.09 4.77 1.00 -0.70 -4.97 119.30 118.19 3he7 s MET 87 Ca 0.02 -0.85 -0.14 0.00 0.00 0.00 0.00 55.69 54.72 3he7 s MET 87 Cb 0.09 -2.16 -0.15 0.00 0.00 0.00 0.00 34.83 32.61 3he7 s MET 87 CO 0.52 0.57 1.30 0.00 0.00 0.00 0.00 175.02 177.41 3he7 h ALA 88 N 5.48 0.30 -4.15 3.03 0.00 -1.85 -3.44 119.26 118.63 3he7 h ALA 88 Ca -0.43 -0.57 -0.67 0.00 0.00 0.00 0.00 54.91 53.23 3he7 h ALA 88 Cb 1.13 -0.02 -0.25 0.00 0.00 0.00 0.00 17.79 18.65 3he7 h ALA 88 CO 0.48 0.62 -0.87 -1.21 0.00 0.00 0.00 179.25 178.28 3he7 s GLU 89 N -3.78 1.61 0.31 0.00 0.41 -1.26 -5.10 118.70 110.88 3he7 s GLU 89 Ca -0.11 -1.14 -0.29 0.00 -0.41 0.00 0.00 54.97 53.02 3he7 s GLU 89 Cb 0.08 -1.86 -0.11 0.00 -1.78 0.00 0.00 34.13 30.47 3he7 s GLU 89 CO 0.89 0.47 1.44 -2.14 -0.49 0.00 0.00 175.26 175.43 3he7 s PRO 90 N -1.45 4.23 0.00 0.39 0.02 -1.26 -4.97 135.00 131.97 3he7 s PRO 90 Ca 0.11 2.39 -0.21 0.00 0.02 0.00 0.00 61.00 63.32 3he7 s PRO 90 Cb -0.10 -3.05 -0.05 0.00 0.02 0.00 0.00 34.50 31.32 3he7 s PRO 90 CO 0.03 -0.42 0.60 0.21 -0.33 0.00 0.00 177.00 177.09 3he7 s LYS 91 N -1.15 4.32 -0.15 5.54 2.20 -0.72 -4.84 119.74 124.93 3he7 s LYS 91 Ca 0.56 0.75 -0.02 0.00 -0.36 0.00 0.00 55.97 56.89 3he7 s LYS 91 Cb -0.43 -3.34 -0.02 0.00 -1.51 0.00 0.00 37.83 32.53 3he7 s LYS 91 CO 0.51 0.38 -0.07 0.99 -0.36 0.00 0.00 175.35 176.79 3he7 s THR 92 N -0.22 3.51 -0.17 3.43 2.01 -1.26 -1.06 115.64 121.87 3he7 s THR 92 Ca 0.31 -0.49 0.00 0.00 0.31 0.00 0.00 61.69 61.82 3he7 s THR 92 Cb -0.18 -2.52 0.04 0.00 0.01 0.00 0.00 72.50 69.84 3he7 s THR 92 CO 0.17 0.50 -0.10 -0.69 -0.69 0.00 0.00 174.62 173.82 3he7 s VAL 93 N 0.46 1.45 0.40 3.82 1.01 0.47 -4.97 120.40 123.03 3he7 s VAL 93 Ca -0.06 -0.79 -0.23 0.00 0.00 0.00 0.00 61.98 60.90 3he7 s VAL 93 Cb -0.15 -1.51 -0.10 0.00 0.00 0.00 0.00 36.38 34.62 3he7 s VAL 93 CO 0.04 0.23 0.98 -0.31 0.00 0.00 0.00 175.10 176.03 3he7 s TYR 94 N 1.50 3.39 0.06 5.22 1.51 -1.26 -0.45 117.35 127.31 3he7 s TYR 94 Ca 0.01 1.67 -0.31 0.00 -1.01 0.00 0.00 57.07 57.43 3he7 s TYR 94 Cb -0.15 -2.95 -0.07 0.00 -0.11 0.00 0.00 41.96 38.68 3he7 s TYR 94 CO -0.09 -0.18 1.53 -0.46 -1.11 0.00 0.00 175.55 175.25 3he7 s TRP 95 N -1.88 2.70 -0.35 2.71 -0.00 0.95 -4.92 118.94 118.14 3he7 s TRP 95 Ca 0.58 0.58 0.03 0.00 -0.00 0.00 0.00 56.10 57.29 3he7 s TRP 95 Cb -0.15 -3.83 0.10 0.00 -0.00 0.00 0.00 33.47 29.60 3he7 s TRP 95 CO 0.20 -3.19 0.09 0.34 -0.00 0.00 0.00 176.95 174.39 3he7 s ASP 96 N 2.00 4.48 0.51 5.86 -1.08 -1.26 -4.81 116.67 122.37 3he7 s ASP 96 Ca 0.69 -2.13 0.26 0.00 -0.52 0.00 0.00 52.55 50.86 3he7 s ASP 96 Cb -0.37 -1.40 1.36 0.00 -1.46 0.00 0.00 42.92 41.06 3he7 s ASP 96 CO 0.30 -0.37 1.92 0.08 0.52 0.00 0.00 175.17 177.62 3he7 h ARG 97 N 7.59 0.09 0.00 4.34 0.11 -1.94 0.33 114.38 124.90 3he7 h ARG 97 Ca -0.07 -0.01 0.00 0.00 0.10 0.00 0.00 59.98 60.01 3he7 h ARG 97 Cb 1.00 -0.02 0.00 0.00 1.11 0.00 0.00 29.97 32.06 3he7 h ARG 97 CO 0.52 0.06 -0.07 -0.25 0.10 0.00 0.00 179.97 180.33 3he7 n ASP 98 N -4.36 0.81 -0.34 0.08 8.00 -1.26 -5.07 116.55 114.41 3he7 n ASP 98 Ca 0.16 0.52 0.15 0.00 0.71 0.00 0.00 54.79 56.32 3he7 n ASP 98 Cb 0.78 -0.69 0.65 0.00 -0.02 0.00 0.00 41.12 41.84 3he7 n ASP 98 CO 0.00 0.00 0.00 0.23 -0.39 0.00 0.00 177.20 177.04