#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2mha s GLN 2 N 0.00 4.39 0.05 0.38 -0.21 -1.26 -4.24 119.66 118.77 2mha s GLN 2 Ca 0.00 0.87 -0.19 0.00 0.02 0.00 0.00 55.36 56.06 2mha s GLN 2 Cb 0.00 -3.35 0.04 0.00 1.00 0.00 0.00 33.01 30.70 2mha s GLN 2 CO 0.00 0.33 0.44 -1.59 -2.12 0.00 0.00 175.29 172.35 2mha s LYS 3 N -0.13 0.96 0.10 2.91 -2.85 0.24 -4.92 119.74 116.06 2mha s LYS 3 Ca 0.34 -0.35 -0.21 0.00 -1.00 0.00 0.00 55.97 54.75 2mha s LYS 3 Cb -0.19 0.43 -0.07 0.00 -2.06 0.00 0.00 37.83 35.94 2mha s LYS 3 CO 0.19 -0.34 0.62 0.99 0.10 0.00 0.00 175.35 176.92 2mha s THR 4 N -2.57 4.64 0.01 3.79 2.01 -1.26 -3.22 115.64 119.04 2mha s THR 4 Ca -0.05 1.33 -0.30 0.00 0.31 0.00 0.00 61.69 62.98 2mha s THR 4 Cb -0.01 -3.95 -0.06 0.00 0.01 0.00 0.00 72.50 68.49 2mha s THR 4 CO -0.03 0.54 1.42 -2.16 -0.69 0.00 0.00 174.62 173.70 2mha s PRO 5 N -1.15 4.28 0.43 4.92 0.04 -1.25 -4.44 135.00 137.84 2mha s PRO 5 Ca 0.31 2.00 0.04 0.00 0.04 0.00 0.00 61.00 63.39 2mha s PRO 5 Cb -0.20 -3.56 0.01 0.00 0.04 0.00 0.00 34.50 30.78 2mha s PRO 5 CO 0.21 -0.58 0.62 -0.65 0.04 0.00 0.00 177.00 176.64 2mha s GLN 6 N 2.35 2.92 0.20 4.56 1.11 -0.45 -4.95 119.66 125.39 2mha s GLN 6 Ca 0.65 -0.85 -0.20 0.00 0.01 0.00 0.00 55.36 54.97 2mha s GLN 6 Cb -0.32 -2.66 0.04 0.00 -1.01 0.00 0.00 33.01 29.06 2mha s GLN 6 CO 0.27 -0.28 0.58 0.42 0.01 0.00 0.00 175.29 176.30 2mha s ILE 7 N -2.45 0.01 -0.28 1.08 1.01 -1.26 -2.19 121.20 117.12 2mha s ILE 7 Ca 0.51 -0.57 -0.07 0.00 0.00 0.00 0.00 60.65 60.51 2mha s ILE 7 Cb -0.10 -1.47 0.14 0.00 0.01 0.00 0.00 42.46 41.04 2mha s ILE 7 CO 0.35 -0.07 0.58 -1.10 0.00 0.00 0.00 174.94 174.70 2mha s GLN 8 N -3.84 0.52 -0.24 2.79 -0.21 -0.66 -4.99 119.66 113.04 2mha s GLN 8 Ca 0.07 1.21 -0.06 0.00 0.02 0.00 0.00 55.36 56.60 2mha s GLN 8 Cb -0.02 0.61 -0.02 0.00 1.00 0.00 0.00 33.01 34.58 2mha s GLN 8 CO -0.04 -0.34 0.04 0.08 -2.12 0.00 0.00 175.29 172.90 2mha s VAL 9 N 2.82 4.05 0.20 1.09 1.01 -1.26 -1.69 120.40 126.63 2mha s VAL 9 Ca 0.03 -0.26 -0.15 0.00 0.00 0.00 0.00 61.98 61.59 2mha s VAL 9 Cb -0.13 -2.88 0.01 0.00 0.00 0.00 0.00 36.38 33.39 2mha s VAL 9 CO -0.18 0.37 0.48 -0.72 0.00 0.00 0.00 175.10 175.05 2mha s TYR 10 N 1.50 0.08 0.89 5.22 1.13 -0.38 -4.57 117.35 121.22 2mha s TYR 10 Ca 0.06 -0.43 -0.12 0.00 -1.41 0.00 0.00 57.07 55.16 2mha s TYR 10 Cb -0.15 0.28 0.17 0.00 -1.10 0.00 0.00 41.96 41.16 2mha s TYR 10 CO 0.02 -0.91 1.23 -1.54 -2.51 0.00 0.00 175.55 171.84 2mha s SER 11 N -2.92 3.57 -0.05 -0.18 1.04 -1.26 -1.09 113.70 112.80 2mha s SER 11 Ca 0.13 0.22 0.18 0.00 0.48 0.00 0.00 55.95 56.97 2mha s SER 11 Cb -0.00 -0.40 -0.23 0.00 0.10 0.00 0.00 66.02 65.49 2mha s SER 11 CO 0.01 -2.43 0.47 -1.14 0.98 0.00 0.00 173.24 171.13 2mha n ARG 12 N -3.51 0.65 -4.62 4.02 0.63 -0.12 -4.81 116.66 108.90 2mha n ARG 12 Ca 0.14 0.04 -0.29 0.00 -0.92 0.00 0.00 57.85 56.82 2mha n ARG 12 Cb 0.60 -1.64 -0.10 0.00 0.45 0.00 0.00 32.46 31.77 2mha n ARG 12 CO 0.00 0.00 0.00 -1.01 -2.51 0.00 0.00 177.63 174.11 2mha s HIS 13 N -2.92 2.36 -0.10 -0.14 3.76 -1.26 -5.05 115.29 111.94 2mha s HIS 13 Ca -0.07 -0.74 -0.29 0.00 -0.15 0.00 0.00 55.06 53.81 2mha s HIS 13 Cb 0.09 -1.75 -0.06 0.00 1.11 0.00 0.00 32.58 31.98 2mha s HIS 13 CO 0.84 0.38 1.82 -1.25 -0.85 0.00 0.00 174.74 175.68 2mha s PRO 14 N -3.77 3.89 -1.06 8.40 0.04 -1.26 -4.80 135.00 136.45 2mha s PRO 14 Ca 0.28 2.13 -0.24 0.00 0.04 0.00 0.00 61.00 63.22 2mha s PRO 14 Cb 0.08 -4.11 -0.09 0.00 0.04 0.00 0.00 34.50 30.42 2mha s PRO 14 CO 0.15 -1.20 1.97 -1.25 0.04 0.00 0.00 177.00 176.70 2mha s PRO 15 N 4.71 2.38 -0.58 0.56 0.04 -1.26 -4.86 135.00 135.98 2mha s PRO 15 Ca 0.81 -0.74 -0.18 0.00 0.04 0.00 0.00 61.00 60.93 2mha s PRO 15 Cb -0.33 -5.14 0.12 0.00 0.04 0.00 0.00 34.50 29.18 2mha s PRO 15 CO 0.34 -3.91 0.64 -2.00 0.04 0.00 0.00 177.00 172.10 2mha s GLU 16 N 6.90 3.05 -0.05 4.56 2.12 -1.26 -4.97 118.70 129.04 2mha s GLU 16 Ca 0.71 -1.50 -0.32 0.00 0.36 0.00 0.00 54.97 54.21 2mha s GLU 16 Cb -0.04 -4.29 -0.11 0.00 0.26 0.00 0.00 34.13 29.96 2mha s GLU 16 CO 0.09 -1.46 1.93 0.27 -0.54 0.00 0.00 175.26 175.55 2mha n ASN 17 N 5.88 3.71 0.00 -1.70 2.04 -1.26 -3.88 115.26 120.04 2mha n ASN 17 Ca -0.10 0.92 0.00 0.00 -0.44 0.00 0.00 54.58 54.96 2mha n ASN 17 Cb 0.42 -1.43 0.00 0.00 -2.53 0.00 0.00 39.78 36.23 2mha n ASN 17 CO 0.00 0.00 0.00 0.61 -0.44 0.00 0.00 177.26 177.43 2mha n GLY 18 N 4.54 -0.96 2.68 4.83 0.00 -1.26 -5.03 105.19 109.99 2mha n GLY 18 Ca 0.22 0.62 -0.21 0.00 0.00 0.00 0.00 46.02 46.66 2mha n GLY 18 CO 0.00 0.00 0.00 0.28 0.00 0.00 0.00 173.32 173.60 2mha n LYS 19 N 0.00 1.00 -1.10 1.61 4.76 -1.25 -4.41 118.16 118.77 2mha n LYS 19 Ca 0.00 -2.56 -0.37 0.00 -2.87 0.00 0.00 58.31 52.51 2mha n LYS 19 Cb 0.00 0.47 -0.02 0.00 -1.84 0.00 0.00 35.03 33.64 2mha n LYS 19 CO 0.00 0.00 0.00 -2.30 -1.37 0.00 0.00 177.40 173.73 2mha n PRO 20 N -1.19 0.00 -1.10 1.97 -0.02 -1.26 -4.64 135.00 128.76 2mha n PRO 20 Ca -0.08 0.00 0.00 0.00 -2.02 0.00 0.00 63.50 61.40 2mha n PRO 20 Cb 0.46 -0.81 0.00 0.00 -0.02 0.00 0.00 33.50 33.12 2mha n PRO 20 CO 0.00 0.00 0.00 -1.71 1.98 0.00 0.00 175.50 175.77 2mha n ASN 21 N 1.74 0.00 -3.78 2.55 2.85 -0.63 -4.97 115.26 113.01 2mha n ASN 21 Ca 0.12 -0.71 -0.16 0.00 -0.11 0.00 0.00 54.58 53.72 2mha n ASN 21 Cb 0.25 0.00 -0.16 0.00 1.24 0.00 0.00 39.78 41.11 2mha n ASN 21 CO 0.00 0.00 0.00 -0.63 -2.11 0.00 0.00 177.26 174.52 2mha s ILE 22 N -2.30 0.02 0.02 -1.44 -1.09 -1.26 -4.06 121.20 111.08 2mha s ILE 22 Ca 0.00 0.18 -0.01 0.00 -2.23 0.00 0.00 60.65 58.59 2mha s ILE 22 Cb 0.00 -0.15 -0.04 0.00 -1.58 0.00 0.00 42.46 40.69 2mha s ILE 22 CO 0.00 0.11 0.17 -0.22 -1.23 0.00 0.00 174.94 173.77 2mha s LEU 23 N 1.10 4.26 0.03 2.97 2.96 -0.12 -0.95 118.68 128.93 2mha s LEU 23 Ca -0.09 0.27 0.05 0.00 -0.22 0.00 0.00 54.13 54.14 2mha s LEU 23 Cb -0.13 -2.65 -0.02 0.00 0.50 0.00 0.00 46.19 43.88 2mha s LEU 23 CO -0.03 0.23 -0.13 0.20 -1.32 0.00 0.00 176.35 175.30 2mha s ASN 24 N -2.11 1.57 -0.11 3.68 0.02 -0.25 -1.61 114.94 116.14 2mha s ASN 24 Ca 0.29 -0.44 0.03 0.00 -1.02 0.00 0.00 52.86 51.73 2mha s ASN 24 Cb -0.13 -0.10 0.00 0.00 0.02 0.00 0.00 41.25 41.05 2mha s ASN 24 CO 0.21 0.03 -0.23 0.00 0.02 0.00 0.00 177.10 177.13 2mha s TYR 26 N 0.50 3.37 -0.20 0.00 5.04 -0.68 -0.70 117.35 124.69 2mha s TYR 26 Ca -0.15 -2.17 -0.06 0.00 -2.44 0.00 0.00 57.07 52.25 2mha s TYR 26 Cb -0.17 -2.34 -0.03 0.00 0.35 0.00 0.00 41.96 39.77 2mha s TYR 26 CO 0.05 -0.86 0.03 0.54 -1.34 0.00 0.00 175.55 173.97 2mha s VAL 27 N 1.17 4.29 0.14 3.14 0.11 -1.00 -1.65 120.40 126.60 2mha s VAL 27 Ca -0.02 -0.20 0.07 0.00 -2.93 0.00 0.00 61.98 58.89 2mha s VAL 27 Cb -0.20 -2.94 -0.04 0.00 -1.53 0.00 0.00 36.38 31.67 2mha s VAL 27 CO -0.03 0.43 -0.15 0.42 -3.33 0.00 0.00 175.10 172.44 2mha s THR 28 N 0.79 1.48 -0.18 5.04 -4.23 -0.93 -2.16 115.64 115.44 2mha s THR 28 Ca 0.02 -1.82 -0.07 0.00 -1.18 0.00 0.00 61.69 58.63 2mha s THR 28 Cb -0.14 -1.67 0.01 0.00 1.34 0.00 0.00 72.50 72.04 2mha s THR 28 CO 0.02 -0.42 0.15 0.00 -0.54 0.00 0.00 174.62 173.83 2mha n GLN 29 N 0.37 -1.55 -3.72 3.99 6.02 0.65 -1.35 117.38 121.79 2mha n GLN 29 Ca -0.14 1.52 -0.14 0.00 -0.01 0.00 0.00 57.00 58.23 2mha n GLN 29 Cb 0.57 -2.69 -0.09 0.00 1.02 0.00 0.00 30.24 29.06 2mha n GLN 29 CO 0.00 0.00 0.00 -0.59 -1.01 0.00 0.00 177.06 175.46 2mha s PHE 30 N -1.37 -0.41 -0.06 1.08 -0.12 -1.25 -3.78 117.98 112.07 2mha s PHE 30 Ca 0.08 0.94 -0.03 0.00 -0.05 0.00 0.00 56.93 57.87 2mha s PHE 30 Cb -0.01 0.16 0.04 0.00 -0.63 0.00 0.00 43.02 42.58 2mha s PHE 30 CO 0.40 -0.29 0.11 -1.58 -0.05 0.00 0.00 175.22 173.81 2mha s HIS 31 N -0.24 -0.06 0.54 3.49 2.46 -1.20 -3.09 115.29 117.18 2mha s HIS 31 Ca -0.04 0.44 0.03 0.00 0.47 0.00 0.00 55.06 55.96 2mha s HIS 31 Cb -0.03 -0.36 0.04 0.00 -0.13 0.00 0.00 32.58 32.10 2mha s HIS 31 CO 0.02 -0.23 0.75 -1.25 -2.47 0.00 0.00 174.74 171.56 2mha s PRO 32 N 2.19 2.51 0.00 2.88 0.04 -1.26 0.83 135.00 142.20 2mha s PRO 32 Ca 0.04 -0.97 0.09 0.00 0.04 0.00 0.00 61.00 60.19 2mha s PRO 32 Cb -0.12 -2.55 0.41 0.00 0.04 0.00 0.00 34.50 32.28 2mha s PRO 32 CO -0.04 -0.69 1.28 -0.35 0.04 0.00 0.00 177.00 177.23 2mha n PRO 33 N -2.27 1.22 -3.76 0.56 -0.05 -1.26 -4.67 135.00 124.77 2mha n PRO 33 Ca 0.09 -0.33 -0.36 0.00 -0.05 0.00 0.00 63.50 62.84 2mha n PRO 33 Cb 0.60 -1.16 -0.11 0.00 -0.05 0.00 0.00 33.50 32.78 2mha n PRO 33 CO 0.00 0.00 0.00 -1.01 -0.05 0.00 0.00 175.50 174.44 2mha s HIS 34 N -1.89 3.20 -0.09 0.54 3.76 -1.26 -5.06 115.29 114.49 2mha s HIS 34 Ca 0.14 -0.04 -0.11 0.00 -0.15 0.00 0.00 55.06 54.90 2mha s HIS 34 Cb 0.07 -2.24 0.03 0.00 1.11 0.00 0.00 32.58 31.55 2mha s HIS 34 CO 0.11 -0.10 0.30 -1.50 -0.85 0.00 0.00 174.74 172.70 2mha s ILE 35 N 1.24 0.02 -0.26 0.60 1.10 -1.26 -4.61 121.20 118.02 2mha s ILE 35 Ca 0.06 -0.14 -0.05 0.00 -0.51 0.00 0.00 60.65 60.00 2mha s ILE 35 Cb -0.14 -0.47 0.00 0.00 0.15 0.00 0.00 42.46 41.99 2mha s ILE 35 CO 0.05 -0.08 0.03 -0.70 -2.11 0.00 0.00 174.94 172.13 2mha s GLU 36 N -0.24 3.22 -0.15 3.50 2.12 -0.15 -4.94 118.70 122.05 2mha s GLU 36 Ca -0.04 -0.75 0.01 0.00 0.36 0.00 0.00 54.97 54.55 2mha s GLU 36 Cb -0.03 -3.22 0.02 0.00 0.26 0.00 0.00 34.13 31.15 2mha s GLU 36 CO 0.01 -0.33 -0.18 0.96 -0.54 0.00 0.00 175.26 175.18 2mha s ILE 37 N 1.49 1.86 -0.04 -3.70 -4.36 -1.26 0.59 121.20 115.77 2mha s ILE 37 Ca 0.04 -0.83 0.02 0.00 -0.26 0.00 0.00 60.65 59.62 2mha s ILE 37 Cb -0.16 -1.69 0.01 0.00 1.25 0.00 0.00 42.46 41.88 2mha s ILE 37 CO 0.00 0.51 -0.08 -1.10 0.24 0.00 0.00 174.94 174.52 2mha s GLN 38 N 1.20 1.04 -0.04 0.37 -0.21 0.11 -4.99 119.66 117.14 2mha s GLN 38 Ca 0.01 -0.23 -0.03 0.00 0.02 0.00 0.00 55.36 55.13 2mha s GLN 38 Cb -0.14 -0.96 -0.04 0.00 1.00 0.00 0.00 33.01 32.88 2mha s GLN 38 CO -0.08 0.01 0.12 -1.64 -2.12 0.00 0.00 175.29 171.58 2mha s MET 39 N 0.60 3.27 -0.26 2.91 -1.94 -1.26 0.55 119.30 123.17 2mha s MET 39 Ca -0.09 -0.34 0.02 0.00 -1.71 0.00 0.00 55.69 53.56 2mha s MET 39 Cb -0.13 -3.01 0.06 0.00 2.01 0.00 0.00 34.83 33.77 2mha s MET 39 CO 0.01 0.69 -0.06 -0.51 -0.01 0.00 0.00 175.02 175.14 2mha s LEU 40 N -1.57 3.06 -0.27 -0.03 1.43 -0.40 -3.50 118.68 117.40 2mha s LEU 40 Ca 0.22 -1.36 -0.29 0.00 -1.03 0.00 0.00 54.13 51.67 2mha s LEU 40 Cb -0.12 -1.34 -0.00 0.00 0.03 0.00 0.00 46.19 44.76 2mha s LEU 40 CO 0.12 -0.24 1.29 -0.75 0.23 0.00 0.00 176.35 177.00 2mha s LYS 41 N 1.25 3.99 0.00 1.70 2.47 -1.12 -1.96 119.74 126.08 2mha s LYS 41 Ca -0.05 1.34 0.00 0.00 -1.56 0.00 0.00 55.97 55.70 2mha s LYS 41 Cb -0.19 -3.85 0.00 0.00 -1.46 0.00 0.00 37.83 32.33 2mha s LYS 41 CO -0.07 -1.02 0.00 -1.71 0.16 0.00 0.00 175.35 172.72 2mha n ASN 42 N 7.37 -0.51 0.00 1.43 4.05 0.38 -0.79 115.26 127.19 2mha n ASN 42 Ca 0.14 0.25 0.00 0.00 0.45 0.00 0.00 54.58 55.43 2mha n ASN 42 Cb 0.46 -0.67 0.00 0.00 1.23 0.00 0.00 39.78 40.80 2mha n ASN 42 CO 0.00 0.00 0.00 0.61 -3.05 0.00 0.00 177.26 174.82 2mha n GLY 43 N -0.25 1.46 3.00 8.20 0.00 -1.26 -4.90 105.19 111.44 2mha n GLY 43 Ca 0.00 0.00 -0.11 0.00 0.00 0.00 0.00 46.02 45.91 2mha n GLY 43 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 2mha s LYS 44 N 0.00 0.27 0.95 1.61 1.02 0.03 -5.09 119.74 118.52 2mha s LYS 44 Ca 0.00 -0.27 -0.15 0.00 0.02 0.00 0.00 55.97 55.56 2mha s LYS 44 Cb 0.00 0.11 -0.08 0.00 -0.52 0.00 0.00 37.83 37.34 2mha s LYS 44 CO 0.00 -0.05 -0.28 1.63 -0.92 0.00 0.00 175.35 175.73 2mha n LYS 45 N 2.13 -0.09 -4.32 1.68 5.02 -1.26 -2.79 118.16 118.53 2mha n LYS 45 Ca -0.19 -0.01 -0.31 0.00 -2.02 0.00 0.00 58.31 55.78 2mha n LYS 45 Cb 0.57 -1.35 -0.10 0.00 -0.02 0.00 0.00 35.03 34.13 2mha n LYS 45 CO 0.00 0.00 0.00 0.42 -0.52 0.00 0.00 177.40 177.30 2mha s ILE 46 N -2.14 3.62 -0.63 -0.18 1.01 -1.23 -4.71 121.20 116.93 2mha s ILE 46 Ca 0.48 -0.99 -0.01 0.00 0.00 0.00 0.00 60.65 60.14 2mha s ILE 46 Cb -0.21 -2.64 0.44 0.00 0.01 0.00 0.00 42.46 40.05 2mha s ILE 46 CO 0.75 0.24 1.90 -0.81 0.00 0.00 0.00 174.94 177.03 2mha n PRO 47 N 1.07 2.84 -3.15 2.79 -0.04 -1.26 -4.67 135.00 132.58 2mha n PRO 47 Ca -0.14 -3.47 0.05 0.00 -0.04 0.00 0.00 63.50 59.91 2mha n PRO 47 Cb 0.52 -2.29 -0.00 0.00 -0.04 0.00 0.00 33.50 31.70 2mha n PRO 47 CO 0.00 0.00 0.00 -1.59 -0.04 0.00 0.00 175.50 173.87 2mha s LYS 48 N -3.82 0.33 -0.53 0.54 0.00 -1.26 -5.04 119.74 109.96 2mha s LYS 48 Ca 0.61 0.34 0.04 0.00 0.00 0.00 0.00 55.97 56.95 2mha s LYS 48 Cb 0.49 0.16 0.15 0.00 0.00 0.00 0.00 37.83 38.62 2mha s LYS 48 CO -0.06 -0.60 0.32 0.08 0.00 0.00 0.00 175.35 175.10 2mha s VAL 49 N 2.90 1.97 0.07 1.79 1.01 -1.26 -4.57 120.40 122.31 2mha s VAL 49 Ca 0.19 -3.22 -0.31 0.00 0.00 0.00 0.00 61.98 58.65 2mha s VAL 49 Cb -0.06 -2.34 -0.10 0.00 0.00 0.00 0.00 36.38 33.88 2mha s VAL 49 CO -0.24 -0.94 1.91 -0.62 0.00 0.00 0.00 175.10 175.21 2mha n GLU 50 N 2.93 2.80 -3.59 2.72 1.02 -1.13 -4.85 120.64 120.55 2mha n GLU 50 Ca 0.13 1.02 -0.36 0.00 -0.02 0.00 0.00 57.16 57.93 2mha n GLU 50 Cb 0.36 -2.95 -0.07 0.00 -0.02 0.00 0.00 31.44 28.76 2mha n GLU 50 CO 0.00 0.00 0.00 -1.64 1.18 0.00 0.00 177.13 176.67 2mha s MET 51 N 3.62 4.18 -0.29 3.49 -1.94 -1.26 -2.37 119.30 124.72 2mha s MET 51 Ca 0.86 0.04 -0.06 0.00 -1.71 0.00 0.00 55.69 54.81 2mha s MET 51 Cb -0.47 -3.40 0.01 0.00 2.01 0.00 0.00 34.83 32.98 2mha s MET 51 CO 0.40 0.30 0.07 -1.12 -0.01 0.00 0.00 175.02 174.66 2mha s SER 52 N 0.28 5.05 0.00 3.03 0.01 -1.26 -5.07 113.70 115.74 2mha s SER 52 Ca 0.15 -0.72 0.00 0.00 1.31 0.00 0.00 55.95 56.69 2mha s SER 52 Cb -0.13 -1.86 0.00 0.00 0.21 0.00 0.00 66.02 64.24 2mha s SER 52 CO 0.03 -0.18 0.00 0.47 0.41 0.00 0.00 173.24 173.97 2mha n ASP 53 N 4.85 0.00 -4.91 2.44 9.92 -1.26 -3.95 116.55 123.64 2mha n ASP 53 Ca -0.15 0.00 -0.26 0.00 -0.53 0.00 0.00 54.79 53.85 2mha n ASP 53 Cb 0.48 0.00 -0.04 0.00 -0.64 0.00 0.00 41.12 40.92 2mha n ASP 53 CO 0.00 0.00 0.00 -0.04 0.13 0.00 0.00 177.20 177.29 2mha s MET 54 N 0.00 3.34 -0.23 -1.24 -1.94 -1.26 -4.69 119.30 113.28 2mha s MET 54 Ca 0.00 -0.64 -0.27 0.00 -1.71 0.00 0.00 55.69 53.08 2mha s MET 54 Cb 0.00 -2.91 0.10 0.00 2.01 0.00 0.00 34.83 34.03 2mha s MET 54 CO 0.00 0.52 0.90 -1.12 -0.01 0.00 0.00 175.02 175.31 2mha s SER 55 N -3.15 -0.54 0.55 3.03 0.01 -1.25 -5.08 113.70 107.27 2mha s SER 55 Ca 0.34 0.92 0.06 0.00 1.31 0.00 0.00 55.95 58.58 2mha s SER 55 Cb -0.11 0.89 0.06 0.00 0.21 0.00 0.00 66.02 67.07 2mha s SER 55 CO 0.27 -0.27 0.48 2.22 0.41 0.00 0.00 173.24 176.35 2mha n PHE 56 N 1.90 -0.91 -4.10 2.43 -1.74 -1.26 -1.55 117.46 112.24 2mha n PHE 56 Ca -0.13 -2.25 -0.11 0.00 -0.56 0.00 0.00 57.45 54.40 2mha n PHE 56 Cb 0.56 -0.46 -0.08 0.00 1.52 0.00 0.00 39.48 41.02 2mha n PHE 56 CO 0.00 0.00 0.00 -1.54 -0.56 0.00 0.00 176.76 174.66 2mha s SER 57 N -4.24 0.08 0.63 5.98 1.04 0.91 -4.90 113.70 113.19 2mha s SER 57 Ca 0.36 -1.16 0.18 0.00 0.48 0.00 0.00 55.95 55.81 2mha s SER 57 Cb -0.03 0.44 0.68 0.00 0.10 0.00 0.00 66.02 67.22 2mha s SER 57 CO 0.23 -0.93 1.27 0.50 0.98 0.00 0.00 173.24 175.29 2mha h LYS 58 N 2.52 0.00 0.00 4.02 1.63 -2.02 1.92 116.57 124.64 2mha h LYS 58 Ca -0.32 0.00 -0.01 0.00 -0.85 0.00 0.00 60.65 59.47 2mha h LYS 58 Cb 1.24 0.00 -0.00 0.00 -0.60 0.00 0.00 32.23 32.87 2mha h LYS 58 CO 0.48 0.00 -0.05 0.38 -3.45 0.00 0.00 179.45 176.81 2mha h ASP 59 N 0.00 0.00 0.00 4.20 2.03 -2.05 -3.46 116.42 117.14 2mha h ASP 59 Ca 0.28 0.00 0.00 0.00 -0.73 0.00 0.00 57.03 56.58 2mha h ASP 59 Cb 2.39 0.00 0.00 0.00 -0.83 0.00 0.00 39.33 40.89 2mha h ASP 59 CO -0.00 0.05 0.00 0.79 -1.03 0.00 0.00 179.24 179.04 2mha n TRP 60 N -3.12 0.00 -0.78 4.15 7.02 0.65 -5.10 117.44 120.27 2mha n TRP 60 Ca 0.03 0.00 -0.34 0.00 -1.02 0.00 0.00 57.50 56.16 2mha n TRP 60 Cb 0.47 0.00 0.13 0.00 -2.42 0.00 0.00 31.31 29.49 2mha n TRP 60 CO 0.00 0.00 0.00 0.45 -2.02 0.00 0.00 177.69 176.12 2mha n SER 61 N 0.00 -2.66 -4.68 -0.99 2.88 -1.23 -4.25 113.62 102.69 2mha n SER 61 Ca 0.00 -0.04 -0.25 0.00 -1.33 0.00 0.00 58.87 57.25 2mha n SER 61 Cb 0.00 -0.86 -0.08 0.00 -0.75 0.00 0.00 64.21 62.52 2mha n SER 61 CO 0.00 0.00 0.00 -0.36 -1.23 0.00 0.00 175.04 173.45 2mha s PHE 62 N -2.18 2.59 -0.23 0.66 0.40 -1.18 -0.06 117.98 117.98 2mha s PHE 62 Ca 0.50 -0.50 -0.23 0.00 -0.60 0.00 0.00 56.93 56.11 2mha s PHE 62 Cb -0.07 -1.70 0.06 0.00 0.51 0.00 0.00 43.02 41.82 2mha s PHE 62 CO 0.67 0.35 0.64 1.52 0.70 0.00 0.00 175.22 179.10 2mha s TYR 63 N -2.55 -0.70 -0.11 0.36 -0.85 -0.59 -0.25 117.35 112.66 2mha s TYR 63 Ca 0.37 1.69 -0.08 0.00 -0.52 0.00 0.00 57.07 58.53 2mha s TYR 63 Cb 0.02 0.25 0.03 0.00 0.38 0.00 0.00 41.96 42.64 2mha s TYR 63 CO 0.21 -0.35 0.27 -1.50 -1.52 0.00 0.00 175.55 172.66 2mha s ILE 64 N 0.27 -0.01 -0.61 -3.49 2.07 -0.92 -3.85 121.20 114.66 2mha s ILE 64 Ca -0.01 0.05 -0.06 0.00 -1.41 0.00 0.00 60.65 59.23 2mha s ILE 64 Cb -0.04 -0.39 0.16 0.00 0.13 0.00 0.00 42.46 42.31 2mha s ILE 64 CO 0.01 0.02 0.46 -0.22 -1.91 0.00 0.00 174.94 173.31 2mha s LEU 65 N 0.59 5.60 0.45 8.50 1.98 -1.25 -2.36 118.68 132.18 2mha s LEU 65 Ca -0.04 -2.58 -0.10 0.00 -2.89 0.00 0.00 54.13 48.52 2mha s LEU 65 Cb -0.05 -1.95 -0.06 0.00 0.66 0.00 0.00 46.19 44.79 2mha s LEU 65 CO -0.03 -0.48 0.82 0.00 -1.89 0.00 0.00 176.35 174.76 2mha s ALA 66 N 0.35 3.30 -0.11 5.97 0.00 0.12 -4.11 121.76 127.29 2mha s ALA 66 Ca 0.14 -0.20 -0.14 0.00 0.00 0.00 0.00 51.96 51.77 2mha s ALA 66 Cb -0.20 -2.77 0.03 0.00 0.00 0.00 0.00 23.12 20.19 2mha s ALA 66 CO -0.04 -0.15 0.37 -3.38 0.00 0.00 0.00 175.76 172.56 2mha s HIS 67 N -2.53 -0.37 0.07 0.00 -3.43 -1.00 -0.27 115.29 107.76 2mha s HIS 67 Ca 0.52 0.84 0.03 0.00 -0.80 0.00 0.00 55.06 55.65 2mha s HIS 67 Cb -0.10 0.14 -0.03 0.00 -1.43 0.00 0.00 32.58 31.15 2mha s HIS 67 CO 0.35 -0.25 -0.08 0.99 -2.00 0.00 0.00 174.74 173.75 2mha s THR 68 N -0.18 0.70 -0.45 -5.38 2.01 -0.63 -2.83 115.64 108.89 2mha s THR 68 Ca -0.03 -1.43 -0.01 0.00 0.31 0.00 0.00 61.69 60.53 2mha s THR 68 Cb -0.03 -1.07 0.35 0.00 0.01 0.00 0.00 72.50 71.76 2mha s THR 68 CO 0.02 -0.53 1.96 -0.62 -0.69 0.00 0.00 174.62 174.75 2mha n GLU 69 N 0.88 2.15 -0.33 4.92 1.02 -1.26 -0.95 120.64 127.06 2mha n GLU 69 Ca -0.19 -2.30 -0.10 0.00 -0.02 0.00 0.00 57.16 54.55 2mha n GLU 69 Cb 0.57 -1.90 0.10 0.00 -0.02 0.00 0.00 31.44 30.18 2mha n GLU 69 CO 0.00 0.00 0.00 1.97 1.18 0.00 0.00 177.13 180.28 2mha n PHE 70 N -0.30 -2.01 -3.46 -0.32 -1.74 -1.26 -4.49 117.46 103.87 2mha n PHE 70 Ca 0.44 -0.04 -0.13 0.00 -0.56 0.00 0.00 57.45 57.17 2mha n PHE 70 Cb 0.75 -0.89 -0.11 0.00 1.52 0.00 0.00 39.48 40.75 2mha n PHE 70 CO 0.00 0.00 0.00 0.99 -0.56 0.00 0.00 176.76 177.19 2mha s THR 71 N -1.54 -0.47 0.70 1.97 2.01 -1.26 -1.61 115.64 115.44 2mha s THR 71 Ca 0.22 -0.03 -0.16 0.00 0.31 0.00 0.00 61.69 62.03 2mha s THR 71 Cb -0.04 -0.70 0.02 0.00 0.01 0.00 0.00 72.50 71.79 2mha s THR 71 CO 0.19 -0.11 1.25 -2.84 -0.69 0.00 0.00 174.62 172.41 2mha s PRO 72 N 2.45 2.26 -0.26 4.92 0.02 -1.26 -4.99 135.00 138.14 2mha s PRO 72 Ca 0.08 1.92 -0.01 0.00 0.02 0.00 0.00 61.00 63.00 2mha s PRO 72 Cb -0.15 -1.83 0.15 0.00 0.02 0.00 0.00 34.50 32.69 2mha s PRO 72 CO -0.13 -1.78 0.43 0.99 -0.33 0.00 0.00 177.00 176.18 2mha s THR 73 N -1.71 -0.69 0.24 0.99 2.01 -1.26 -3.98 115.64 111.25 2mha s THR 73 Ca 0.78 -0.10 0.10 0.00 0.31 0.00 0.00 61.69 62.79 2mha s THR 73 Cb -0.33 -0.88 0.15 0.00 0.01 0.00 0.00 72.50 71.44 2mha s THR 73 CO 0.43 -0.13 0.50 1.21 -0.69 0.00 0.00 174.62 175.95 2mha n GLU 74 N 5.38 0.01 0.12 4.92 4.07 -1.26 -1.54 120.64 132.33 2mha n GLU 74 Ca -0.02 0.40 -0.08 0.00 -0.06 0.00 0.00 57.16 57.40 2mha n GLU 74 Cb 0.50 -1.00 -0.05 0.00 -0.06 0.00 0.00 31.44 30.84 2mha n GLU 74 CO 0.00 0.00 0.00 1.79 -0.06 0.00 0.00 177.13 178.86 2mha h THR 75 N 0.00 0.24 -0.07 6.31 1.35 -2.03 -3.49 112.91 115.22 2mha h THR 75 Ca 0.18 -0.80 0.00 0.00 -0.55 0.00 0.00 66.41 65.25 2mha h THR 75 Cb 1.13 0.40 0.00 0.00 -1.73 0.00 0.00 68.15 67.96 2mha h THR 75 CO -0.00 0.06 0.00 0.47 -0.25 0.00 0.00 175.52 175.80 2mha n ASP 76 N -5.04 -0.14 -3.50 5.36 9.92 -0.59 -5.13 116.55 117.44 2mha n ASP 76 Ca -0.06 0.00 -0.16 0.00 -0.53 0.00 0.00 54.79 54.04 2mha n ASP 76 Cb 0.21 0.00 -0.05 0.00 -0.64 0.00 0.00 41.12 40.64 2mha n ASP 76 CO 0.00 0.00 0.00 0.28 0.13 0.00 0.00 177.20 177.61 2mha s THR 77 N -0.07 0.00 -0.05 -3.53 -1.32 -1.26 -5.01 115.64 104.39 2mha s THR 77 Ca 0.00 0.00 -0.04 0.00 -1.21 0.00 0.00 61.69 60.44 2mha s THR 77 Cb 0.00 -1.00 0.02 0.00 -1.51 0.00 0.00 72.50 70.01 2mha s THR 77 CO 0.00 0.00 0.13 -0.31 -2.21 0.00 0.00 174.62 172.23 2mha s TYR 78 N -1.86 -0.14 0.33 9.09 2.02 -1.26 -0.47 117.35 125.06 2mha s TYR 78 Ca -0.07 0.37 0.00 0.00 -0.37 0.00 0.00 57.07 57.00 2mha s TYR 78 Cb -0.00 0.00 0.00 0.00 -0.40 0.00 0.00 41.96 41.56 2mha s TYR 78 CO 0.03 -0.09 0.42 0.00 -1.57 0.00 0.00 175.55 174.34 2mha n ALA 79 N 3.38 -0.10 -3.06 3.71 0.00 -0.83 -1.01 120.51 122.60 2mha n ALA 79 Ca -0.17 -1.62 -0.09 0.00 0.00 0.00 0.00 53.44 51.57 2mha n ALA 79 Cb 0.57 1.31 -0.03 0.00 0.00 0.00 0.00 19.45 21.30 2mha n ALA 79 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.50 177.50 2mha s ARG 81 N 1.03 4.17 -0.05 0.00 0.52 0.19 -3.71 118.95 121.10 2mha s ARG 81 Ca 0.25 2.49 0.06 0.00 -0.52 0.00 0.00 55.73 58.02 2mha s ARG 81 Cb -0.03 -3.06 -0.01 0.00 0.52 0.00 0.00 34.95 32.37 2mha s ARG 81 CO -0.07 -0.59 -0.22 0.14 0.02 0.00 0.00 175.30 174.57 2mha s VAL 82 N 0.21 1.82 -0.24 3.52 -7.23 -0.18 0.10 120.40 118.39 2mha s VAL 82 Ca 0.64 -0.95 0.02 0.00 -1.81 0.00 0.00 61.98 59.88 2mha s VAL 82 Cb -0.46 -1.54 0.06 0.00 0.56 0.00 0.00 36.38 35.00 2mha s VAL 82 CO 0.44 0.51 -0.09 -0.75 -0.31 0.00 0.00 175.10 174.90 2mha s LYS 83 N -0.18 1.97 -0.02 4.82 2.47 0.20 -2.65 119.74 126.34 2mha s LYS 83 Ca -0.01 -1.11 0.03 0.00 -1.56 0.00 0.00 55.97 53.31 2mha s LYS 83 Cb -0.12 -2.69 0.00 0.00 -1.46 0.00 0.00 37.83 33.56 2mha s LYS 83 CO 0.02 -0.55 -0.10 -1.58 0.16 0.00 0.00 175.35 173.31 2mha s HIS 84 N 1.27 0.99 0.06 4.03 5.65 -1.26 -0.98 115.29 125.06 2mha s HIS 84 Ca -0.06 -0.24 -0.12 0.00 0.25 0.00 0.00 55.06 54.88 2mha s HIS 84 Cb -0.19 -0.70 -0.03 0.00 -1.18 0.00 0.00 32.58 30.49 2mha s HIS 84 CO -0.06 -0.09 0.97 -0.25 -0.65 0.00 0.00 174.74 174.65 2mha n ASP 85 N 3.23 -0.42 -0.18 9.88 9.92 -1.26 -0.65 116.55 137.07 2mha n ASP 85 Ca -0.18 1.06 0.25 0.00 -0.53 0.00 0.00 54.79 55.40 2mha n ASP 85 Cb 0.54 -0.27 0.38 0.00 -0.64 0.00 0.00 41.12 41.14 2mha n ASP 85 CO 0.00 0.00 0.00 -1.20 0.13 0.00 0.00 177.20 176.13 2mha n SER 86 N -3.91 0.00 -3.99 -2.24 7.64 -1.26 -3.94 113.62 105.91 2mha n SER 86 Ca 0.01 0.69 -0.30 0.00 1.01 0.00 0.00 58.87 60.28 2mha n SER 86 Cb 0.10 -0.23 -0.16 0.00 -1.01 0.00 0.00 64.21 62.91 2mha n SER 86 CO 0.00 0.00 0.00 0.00 -3.01 0.00 0.00 175.04 172.03 2mha s MET 87 N -4.23 2.10 0.00 1.43 0.23 0.18 -4.90 119.30 114.11 2mha s MET 87 Ca -0.02 -0.59 0.00 0.00 -1.03 0.00 0.00 55.69 54.05 2mha s MET 87 Cb 0.12 -2.12 0.00 0.00 -1.53 0.00 0.00 34.83 31.30 2mha s MET 87 CO 0.41 -0.30 0.02 0.00 -2.03 0.00 0.00 175.02 173.13 2mha n ALA 88 N 4.78 0.00 -2.24 3.16 0.00 -1.25 -4.43 120.51 120.52 2mha n ALA 88 Ca -0.16 0.00 -0.35 0.00 0.00 0.00 0.00 53.44 52.94 2mha n ALA 88 Cb 0.49 0.01 -0.06 0.00 0.00 0.00 0.00 19.45 19.89 2mha n ALA 88 CO 0.00 0.00 0.00 -1.21 0.00 0.00 0.00 177.50 176.29 2mha s GLU 89 N -0.06 4.06 0.20 0.00 2.02 -1.26 -4.98 118.70 118.69 2mha s GLU 89 Ca 0.00 0.63 -0.32 0.00 0.02 0.00 0.00 54.97 55.30 2mha s GLU 89 Cb 0.00 -2.82 -0.15 0.00 0.10 0.00 0.00 34.13 31.26 2mha s GLU 89 CO 0.00 0.39 1.19 -2.30 0.02 0.00 0.00 175.26 174.56 2mha n PRO 90 N 0.52 1.37 -3.18 0.39 -0.01 -1.26 -4.93 135.00 127.90 2mha n PRO 90 Ca -0.02 0.49 -0.40 0.00 -0.01 0.00 0.00 63.50 63.56 2mha n PRO 90 Cb 0.52 -2.00 -0.06 0.00 -0.01 0.00 0.00 33.50 31.95 2mha n PRO 90 CO 0.00 0.00 0.00 0.21 -0.01 0.00 0.00 175.50 175.70 2mha s LYS 91 N -0.57 4.17 -0.15 -0.52 2.20 -1.09 -4.97 119.74 118.82 2mha s LYS 91 Ca 0.70 0.49 -0.04 0.00 -0.36 0.00 0.00 55.97 56.76 2mha s LYS 91 Cb -0.79 -3.59 -0.03 0.00 -1.51 0.00 0.00 37.83 31.91 2mha s LYS 91 CO 0.53 -0.24 -0.02 0.99 -0.36 0.00 0.00 175.35 176.25 2mha s THR 92 N 1.94 4.08 0.18 3.43 2.01 -1.26 -1.01 115.64 125.00 2mha s THR 92 Ca 0.25 -0.30 0.08 0.00 0.31 0.00 0.00 61.69 62.04 2mha s THR 92 Cb -0.16 -2.79 -0.04 0.00 0.01 0.00 0.00 72.50 69.52 2mha s THR 92 CO 0.10 0.50 -0.15 -0.69 -0.69 0.00 0.00 174.62 173.68 2mha s VAL 93 N 0.22 1.69 0.02 3.82 1.01 -1.24 -4.95 120.40 120.96 2mha s VAL 93 Ca -0.01 -2.04 -0.02 0.00 0.00 0.00 0.00 61.98 59.91 2mha s VAL 93 Cb -0.14 -1.90 -0.02 0.00 0.00 0.00 0.00 36.38 34.33 2mha s VAL 93 CO 0.02 -0.49 0.01 -0.72 0.00 0.00 0.00 175.10 173.93 2mha s TYR 94 N -2.57 0.26 -0.62 5.22 1.13 -1.26 -0.47 117.35 119.03 2mha s TYR 94 Ca 0.18 -0.54 -0.26 0.00 -1.41 0.00 0.00 57.07 55.04 2mha s TYR 94 Cb -0.03 -0.19 -0.11 0.00 -1.10 0.00 0.00 41.96 40.53 2mha s TYR 94 CO 0.06 -0.25 2.44 1.87 -2.51 0.00 0.00 175.55 177.16 2mha n TRP 95 N 1.29 1.25 -3.14 -3.49 -0.00 -0.18 -4.85 117.44 108.30 2mha n TRP 95 Ca -0.22 0.11 -0.40 0.00 -0.00 0.00 0.00 57.50 56.99 2mha n TRP 95 Cb 0.56 -2.55 -0.06 0.00 -0.00 0.00 0.00 31.31 29.26 2mha n TRP 95 CO 0.00 0.00 0.00 0.34 -0.00 0.00 0.00 177.69 178.03 2mha s ASP 96 N 11.31 6.64 0.07 5.87 -1.08 -1.26 -4.68 116.67 133.54 2mha s ASP 96 Ca 1.01 0.77 -0.28 0.00 -0.52 0.00 0.00 52.55 53.54 2mha s ASP 96 Cb -0.28 -2.33 -0.17 0.00 -1.46 0.00 0.00 42.92 38.68 2mha s ASP 96 CO 0.25 -0.27 1.63 -0.09 0.52 0.00 0.00 175.17 177.21 2mha h ARG 97 N 7.56 -0.41 -2.27 4.34 2.43 -1.95 -3.23 114.38 120.85 2mha h ARG 97 Ca -0.31 0.03 -0.77 0.00 -0.81 0.00 0.00 59.98 58.12 2mha h ARG 97 Cb 1.14 0.09 -0.30 0.00 -0.42 0.00 0.00 29.97 30.49 2mha h ARG 97 CO 0.76 -0.24 0.71 -0.40 -1.51 0.00 0.00 179.97 179.29 2mha n ASP 98 N -5.26 6.80 0.00 -3.80 5.68 -1.26 -4.87 116.55 113.84 2mha n ASP 98 Ca -0.10 -3.68 0.00 0.00 -0.50 0.00 0.00 54.79 50.51 2mha n ASP 98 Cb 0.20 -1.06 0.00 0.00 -1.14 0.00 0.00 41.12 39.13 2mha n ASP 98 CO 0.00 0.00 0.00 0.23 -1.33 0.00 0.00 177.20 176.10