#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3dmm s ILE 1 N 0.00 3.76 -0.18 2.02 1.01 -1.26 -4.55 121.20 121.99 3dmm s ILE 1 Ca 0.00 1.72 -0.01 0.00 0.00 0.00 0.00 60.65 62.36 3dmm s ILE 1 Cb 0.00 -4.10 0.00 0.00 0.01 0.00 0.00 42.46 38.38 3dmm s ILE 1 CO 0.00 0.39 0.16 0.00 0.00 0.00 0.00 174.94 175.49 3dmm n GLN 2 N 1.51 -1.04 -1.98 2.79 1.13 -1.25 -5.05 117.38 113.49 3dmm n GLN 2 Ca -0.01 0.11 -0.42 0.00 -1.94 0.00 0.00 57.00 54.74 3dmm n GLN 2 Cb 0.46 -2.95 -0.03 0.00 0.11 0.00 0.00 30.24 27.83 3dmm n GLN 2 CO 0.00 0.00 0.00 0.15 -1.44 0.00 0.00 177.06 175.77 3dmm s LYS 3 N -5.01 4.22 0.12 -1.09 1.02 0.21 -4.71 119.74 114.50 3dmm s LYS 3 Ca 0.07 2.28 -0.30 0.00 0.02 0.00 0.00 55.97 58.04 3dmm s LYS 3 Cb -0.03 -3.40 -0.06 0.00 -0.52 0.00 0.00 37.83 33.82 3dmm s LYS 3 CO 0.10 -0.64 0.95 -0.08 -0.92 0.00 0.00 175.35 174.75 3dmm s THR 4 N 1.93 4.48 0.28 2.17 -1.32 -1.26 -2.15 115.64 119.77 3dmm s THR 4 Ca 0.71 2.05 -0.30 0.00 -1.21 0.00 0.00 61.69 62.94 3dmm s THR 4 Cb -0.40 -4.31 -0.12 0.00 -1.51 0.00 0.00 72.50 66.15 3dmm s THR 4 CO 0.31 0.33 1.50 -2.65 -2.21 0.00 0.00 174.62 171.90 3dmm n PRO 5 N 2.69 2.41 -4.17 7.08 -0.02 -1.26 -4.43 135.00 137.30 3dmm n PRO 5 Ca 0.02 0.86 -0.36 0.00 -2.02 0.00 0.00 63.50 62.00 3dmm n PRO 5 Cb 0.49 -2.57 -0.08 0.00 -0.02 0.00 0.00 33.50 31.31 3dmm n PRO 5 CO 0.00 0.00 0.00 -0.65 1.98 0.00 0.00 175.50 176.83 3dmm s GLN 6 N -0.65 3.21 -0.01 -0.52 -1.52 -0.09 -4.95 119.66 115.13 3dmm s GLN 6 Ca 0.64 -0.30 0.03 0.00 -1.95 0.00 0.00 55.36 53.78 3dmm s GLN 6 Cb -0.56 -2.96 -0.01 0.00 -0.22 0.00 0.00 33.01 29.26 3dmm s GLN 6 CO 0.51 0.71 -0.10 0.42 -0.25 0.00 0.00 175.29 176.57 3dmm s ILE 7 N -0.86 0.80 -0.02 1.08 1.01 -1.26 -1.19 121.20 120.76 3dmm s ILE 7 Ca 0.13 -0.43 0.02 0.00 0.00 0.00 0.00 60.65 60.38 3dmm s ILE 7 Cb -0.12 -0.67 0.00 0.00 0.01 0.00 0.00 42.46 41.69 3dmm s ILE 7 CO 0.03 0.23 -0.07 -1.10 0.00 0.00 0.00 174.94 174.02 3dmm s GLN 8 N -0.20 0.73 -0.15 2.79 -0.21 -0.80 -4.98 119.66 116.85 3dmm s GLN 8 Ca 0.03 -0.24 -0.01 0.00 0.02 0.00 0.00 55.36 55.17 3dmm s GLN 8 Cb -0.04 -0.71 0.04 0.00 1.00 0.00 0.00 33.01 33.29 3dmm s GLN 8 CO -0.00 0.10 -0.05 0.08 -2.12 0.00 0.00 175.29 173.29 3dmm s VAL 9 N 0.15 1.03 0.13 1.09 1.01 -1.26 0.04 120.40 122.60 3dmm s VAL 9 Ca -0.02 -0.49 -0.07 0.00 0.00 0.00 0.00 61.98 61.40 3dmm s VAL 9 Cb -0.07 -1.17 -0.01 0.00 0.00 0.00 0.00 36.38 35.13 3dmm s VAL 9 CO 0.00 0.19 0.20 -0.72 0.00 0.00 0.00 175.10 174.78 3dmm s TYR 10 N 1.68 0.42 0.24 5.22 1.13 -0.76 -4.56 117.35 120.72 3dmm s TYR 10 Ca 0.02 -0.81 0.06 0.00 -1.41 0.00 0.00 57.07 54.93 3dmm s TYR 10 Cb -0.14 -0.15 -0.03 0.00 -1.10 0.00 0.00 41.96 40.54 3dmm s TYR 10 CO -0.08 -0.62 0.27 -1.54 -2.51 0.00 0.00 175.55 171.07 3dmm s SER 11 N -2.95 5.89 0.26 -0.18 1.04 -1.26 0.30 113.70 116.79 3dmm s SER 11 Ca 0.15 -0.10 0.05 0.00 0.48 0.00 0.00 55.95 56.53 3dmm s SER 11 Cb 0.05 -1.61 0.35 0.00 0.10 0.00 0.00 66.02 64.90 3dmm s SER 11 CO -0.03 -0.05 1.63 -0.09 0.98 0.00 0.00 173.24 175.68 3dmm h ARG 12 N 1.38 0.26 -5.14 4.02 9.65 -1.05 -3.46 114.38 120.04 3dmm h ARG 12 Ca -0.50 -0.14 -0.37 0.00 -1.10 0.00 0.00 59.98 57.86 3dmm h ARG 12 Cb 1.23 0.01 -0.14 0.00 -1.39 0.00 0.00 29.97 29.68 3dmm h ARG 12 CO 0.61 0.70 -0.68 -1.01 2.80 0.00 0.00 179.97 182.38 3dmm s HIS 13 N -3.97 1.48 0.39 2.20 3.76 -1.26 -5.00 115.29 112.89 3dmm s HIS 13 Ca -0.04 -0.82 -0.22 0.00 -0.15 0.00 0.00 55.06 53.82 3dmm s HIS 13 Cb 0.13 -0.81 -0.15 0.00 1.11 0.00 0.00 32.58 32.86 3dmm s HIS 13 CO 0.79 0.05 0.32 -2.30 -0.85 0.00 0.00 174.74 172.75 3dmm n PRO 14 N -0.34 0.24 -0.43 8.40 -0.02 -1.26 -4.70 135.00 136.89 3dmm n PRO 14 Ca -0.07 0.09 -0.03 0.00 -2.02 0.00 0.00 63.50 61.46 3dmm n PRO 14 Cb 0.62 -1.21 -0.05 0.00 -0.02 0.00 0.00 33.50 32.85 3dmm n PRO 14 CO 0.00 0.00 0.00 -0.35 1.98 0.00 0.00 175.50 177.13 3dmm n PRO 15 N 1.00 0.85 -2.59 0.52 -0.04 -1.26 -4.89 135.00 128.58 3dmm n PRO 15 Ca 0.12 -0.27 -0.42 0.00 -0.04 0.00 0.00 63.50 62.89 3dmm n PRO 15 Cb 0.38 -1.48 -0.03 0.00 -0.04 0.00 0.00 33.50 32.33 3dmm n PRO 15 CO 0.00 0.00 0.00 -1.21 -0.04 0.00 0.00 175.50 174.25 3dmm s GLU 16 N 1.29 4.53 0.41 0.54 2.02 -1.26 -4.99 118.70 121.25 3dmm s GLU 16 Ca 0.18 1.58 -0.26 0.00 0.02 0.00 0.00 54.97 56.49 3dmm s GLU 16 Cb 0.09 -3.39 -0.08 0.00 0.10 0.00 0.00 34.13 30.84 3dmm s GLU 16 CO 0.00 -0.08 1.27 -0.80 0.02 0.00 0.00 175.26 175.67 3dmm s ASN 17 N 0.79 6.32 0.00 -0.19 0.01 -1.26 -3.20 114.94 117.41 3dmm s ASN 17 Ca 0.53 2.58 0.00 0.00 -0.71 0.00 0.00 52.86 55.26 3dmm s ASN 17 Cb -0.25 -2.63 0.00 0.00 0.41 0.00 0.00 41.25 38.78 3dmm s ASN 17 CO 0.29 -0.84 0.00 0.61 -1.51 0.00 0.00 177.10 175.66 3dmm n GLY 18 N 0.66 0.90 3.52 0.66 0.00 -1.22 -5.03 105.19 104.67 3dmm n GLY 18 Ca 0.04 0.00 -0.29 0.00 0.00 0.00 0.00 46.02 45.77 3dmm n GLY 18 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 3dmm s LYS 19 N -0.15 1.88 0.27 1.61 1.02 -1.19 -5.09 119.74 118.09 3dmm s LYS 19 Ca 0.00 -1.15 -0.30 0.00 0.02 0.00 0.00 55.97 54.53 3dmm s LYS 19 Cb 0.00 -2.16 -0.13 0.00 -0.52 0.00 0.00 37.83 35.02 3dmm s LYS 19 CO 0.00 0.48 1.38 -2.30 -0.92 0.00 0.00 175.35 174.00 3dmm n PRO 20 N 0.71 2.09 -4.02 -1.68 -0.02 -1.26 -4.53 135.00 126.28 3dmm n PRO 20 Ca -0.15 0.74 -0.10 0.00 -2.02 0.00 0.00 63.50 61.97 3dmm n PRO 20 Cb 0.53 -2.38 -0.05 0.00 -0.02 0.00 0.00 33.50 31.58 3dmm n PRO 20 CO 0.00 0.00 0.00 1.21 1.98 0.00 0.00 175.50 178.69 3dmm s ASN 21 N 0.15 0.15 -0.05 2.55 3.84 0.31 -4.83 114.94 117.05 3dmm s ASN 21 Ca 0.65 -1.09 0.00 0.00 0.21 0.00 0.00 52.86 52.63 3dmm s ASN 21 Cb -0.62 0.61 0.03 0.00 -0.55 0.00 0.00 41.25 40.71 3dmm s ASN 21 CO 0.53 -1.19 -0.02 -0.63 -2.79 0.00 0.00 177.10 173.00 3dmm s ILE 22 N -3.72 0.38 -0.06 -5.21 1.01 -1.26 0.45 121.20 112.79 3dmm s ILE 22 Ca 0.25 0.02 -0.17 0.00 0.00 0.00 0.00 60.65 60.75 3dmm s ILE 22 Cb -0.00 -0.47 -0.05 0.00 0.01 0.00 0.00 42.46 41.95 3dmm s ILE 22 CO 0.12 0.21 0.44 -0.22 0.00 0.00 0.00 174.94 175.49 3dmm s LEU 23 N 1.29 4.38 -0.01 2.97 2.96 0.29 -0.32 118.68 130.23 3dmm s LEU 23 Ca -0.06 0.89 0.08 0.00 -0.22 0.00 0.00 54.13 54.82 3dmm s LEU 23 Cb -0.13 -2.64 -0.02 0.00 0.50 0.00 0.00 46.19 43.89 3dmm s LEU 23 CO -0.02 0.16 -0.25 0.20 -1.32 0.00 0.00 176.35 175.13 3dmm s ASN 24 N -0.22 2.89 -0.31 3.68 0.01 0.15 -2.16 114.94 118.98 3dmm s ASN 24 Ca 0.25 -0.45 0.01 0.00 -0.71 0.00 0.00 52.86 51.95 3dmm s ASN 24 Cb -0.16 -0.32 0.09 0.00 0.41 0.00 0.00 41.25 41.28 3dmm s ASN 24 CO 0.12 0.30 0.06 0.00 -1.51 0.00 0.00 177.10 176.06 3dmm s TYR 26 N 1.35 3.25 -0.25 0.00 5.04 0.11 -1.75 117.35 125.11 3dmm s TYR 26 Ca 0.08 -1.02 -0.10 0.00 -2.44 0.00 0.00 57.07 53.59 3dmm s TYR 26 Cb -0.18 -3.23 -0.05 0.00 0.35 0.00 0.00 41.96 38.85 3dmm s TYR 26 CO -0.16 -0.83 0.15 0.08 -1.34 0.00 0.00 175.55 173.44 3dmm s VAL 27 N 1.62 5.14 0.36 3.14 1.01 -0.43 -1.90 120.40 129.34 3dmm s VAL 27 Ca 0.04 0.11 0.06 0.00 0.00 0.00 0.00 61.98 62.18 3dmm s VAL 27 Cb -0.25 -3.41 -0.02 0.00 0.00 0.00 0.00 36.38 32.70 3dmm s VAL 27 CO 0.06 0.33 0.20 0.35 0.00 0.00 0.00 175.10 176.03 3dmm n THR 28 N 4.54 0.00 -1.01 3.92 -2.24 -0.33 0.11 114.28 119.28 3dmm n THR 28 Ca -0.15 -2.34 -0.03 0.00 -2.27 0.00 0.00 64.05 59.26 3dmm n THR 28 Cb 0.52 0.99 -0.01 0.00 -2.10 0.00 0.00 70.33 69.72 3dmm n THR 28 CO 0.00 0.00 0.00 0.00 -0.57 0.00 0.00 175.07 174.50 3dmm n GLN 29 N -0.77 -1.90 -2.83 -0.78 1.13 -1.07 -0.92 117.38 110.23 3dmm n GLN 29 Ca 0.00 0.56 -0.19 0.00 -1.94 0.00 0.00 57.00 55.43 3dmm n GLN 29 Cb 0.59 -4.87 0.02 0.00 0.11 0.00 0.00 30.24 26.10 3dmm n GLN 29 CO 0.00 0.00 0.00 -0.59 -1.44 0.00 0.00 177.06 175.03 3dmm s PHE 30 N -1.18 2.80 -0.29 1.08 -0.12 -1.16 -4.46 117.98 114.65 3dmm s PHE 30 Ca 0.00 -0.22 -0.23 0.00 -0.05 0.00 0.00 56.93 56.43 3dmm s PHE 30 Cb 0.00 -2.56 0.16 0.00 -0.63 0.00 0.00 43.02 39.99 3dmm s PHE 30 CO 0.00 -0.65 1.21 -1.58 -0.05 0.00 0.00 175.22 174.14 3dmm s HIS 31 N -2.55 -0.28 1.16 3.49 2.46 -0.91 -1.72 115.29 116.93 3dmm s HIS 31 Ca 0.56 0.65 -0.13 0.00 0.47 0.00 0.00 55.06 56.62 3dmm s HIS 31 Cb -0.10 0.37 0.28 0.00 -0.13 0.00 0.00 32.58 33.00 3dmm s HIS 31 CO 0.36 -0.14 1.03 -2.14 -2.47 0.00 0.00 174.74 171.38 3dmm s PRO 32 N 0.42 -0.90 0.24 2.88 0.02 -1.26 -0.62 135.00 135.77 3dmm s PRO 32 Ca 0.02 0.88 -0.06 0.00 0.02 0.00 0.00 61.00 61.85 3dmm s PRO 32 Cb -0.04 -1.55 0.23 0.00 0.02 0.00 0.00 34.50 33.16 3dmm s PRO 32 CO -0.12 -3.73 1.87 -1.35 -0.33 0.00 0.00 177.00 173.35 3dmm h PRO 33 N -2.63 1.26 -6.69 5.54 0.11 -2.00 -3.44 132.00 124.16 3dmm h PRO 33 Ca -0.61 -0.13 -0.55 0.00 0.11 0.00 0.00 66.00 64.81 3dmm h PRO 33 Cb 1.33 -0.25 0.08 0.00 0.11 0.00 0.00 31.00 32.27 3dmm h PRO 33 CO 0.50 0.90 0.81 1.58 -0.21 0.00 0.00 178.00 181.58 3dmm n HIS 34 N -4.34 2.58 -3.60 0.65 -0.00 -1.26 -4.97 115.22 104.28 3dmm n HIS 34 Ca 0.10 0.28 -0.13 0.00 0.46 0.00 0.00 57.72 58.43 3dmm n HIS 34 Cb 0.08 -2.56 -0.07 0.00 -0.12 0.00 0.00 29.99 27.33 3dmm n HIS 34 CO 0.00 0.00 0.00 -1.50 0.46 0.00 0.00 176.34 175.30 3dmm s ILE 35 N 0.20 0.00 -0.16 3.57 2.07 -1.26 -4.67 121.20 120.95 3dmm s ILE 35 Ca 0.68 0.00 -0.03 0.00 -1.41 0.00 0.00 60.65 59.89 3dmm s ILE 35 Cb -0.56 -1.00 -0.02 0.00 0.13 0.00 0.00 42.46 41.01 3dmm s ILE 35 CO 0.46 0.00 -0.06 -1.61 -1.91 0.00 0.00 174.94 171.82 3dmm s GLU 36 N -0.22 3.55 -0.01 3.50 2.02 0.03 -4.98 118.70 122.59 3dmm s GLU 36 Ca -0.02 -0.58 0.05 0.00 0.02 0.00 0.00 54.97 54.44 3dmm s GLU 36 Cb -0.03 -2.86 -0.01 0.00 0.10 0.00 0.00 34.13 31.32 3dmm s GLU 36 CO 0.02 0.16 -0.17 0.42 0.02 0.00 0.00 175.26 175.71 3dmm s ILE 37 N 0.54 1.35 -0.02 -1.63 1.01 -1.26 0.33 121.20 121.52 3dmm s ILE 37 Ca -0.04 -0.76 -0.01 0.00 0.00 0.00 0.00 60.65 59.83 3dmm s ILE 37 Cb -0.15 -1.13 0.01 0.00 0.01 0.00 0.00 42.46 41.21 3dmm s ILE 37 CO 0.03 0.36 0.05 -1.10 0.00 0.00 0.00 174.94 174.27 3dmm s GLN 38 N -0.46 0.04 -0.14 2.79 -0.21 0.41 -4.99 119.66 117.10 3dmm s GLN 38 Ca 0.06 0.09 -0.04 0.00 0.02 0.00 0.00 55.36 55.50 3dmm s GLN 38 Cb -0.07 -0.02 -0.03 0.00 1.00 0.00 0.00 33.01 33.89 3dmm s GLN 38 CO -0.00 -0.04 -0.02 -1.64 -2.12 0.00 0.00 175.29 171.47 3dmm s MET 39 N 0.22 3.57 0.09 2.91 -1.94 -1.26 -0.14 119.30 122.75 3dmm s MET 39 Ca -0.02 -0.48 0.07 0.00 -1.71 0.00 0.00 55.69 53.55 3dmm s MET 39 Cb -0.03 -2.92 -0.04 0.00 2.01 0.00 0.00 34.83 33.86 3dmm s MET 39 CO -0.01 0.34 -0.11 -0.51 -0.01 0.00 0.00 175.02 174.72 3dmm s LEU 40 N 0.12 2.99 -0.07 -0.03 1.43 0.17 -0.82 118.68 122.47 3dmm s LEU 40 Ca 0.00 -0.38 -0.00 0.00 -1.03 0.00 0.00 54.13 52.72 3dmm s LEU 40 Cb -0.13 -1.78 0.02 0.00 0.03 0.00 0.00 46.19 44.33 3dmm s LEU 40 CO 0.02 0.20 -0.03 -0.75 0.23 0.00 0.00 176.35 176.02 3dmm s LYS 41 N -2.05 0.92 -0.94 1.70 2.20 0.11 -1.56 119.74 120.13 3dmm s LYS 41 Ca 0.20 -0.06 -0.07 0.00 -0.36 0.00 0.00 55.97 55.69 3dmm s LYS 41 Cb -0.11 -1.09 0.06 0.00 -1.51 0.00 0.00 37.83 35.18 3dmm s LYS 41 CO 0.12 -0.22 0.26 0.09 -0.36 0.00 0.00 175.35 175.25 3dmm n ASN 42 N 4.73 -2.73 0.00 1.43 3.02 -0.34 -0.05 115.26 121.33 3dmm n ASN 42 Ca -0.14 -0.12 0.00 0.00 -0.03 0.00 0.00 54.58 54.29 3dmm n ASN 42 Cb 0.50 -2.33 0.00 0.00 -0.61 0.00 0.00 39.78 37.34 3dmm n ASN 42 CO 0.00 0.00 0.00 0.61 -2.62 0.00 0.00 177.26 175.25 3dmm n GLY 43 N -0.89 1.24 3.83 7.41 0.00 -1.26 -5.05 105.19 110.47 3dmm n GLY 43 Ca -0.02 0.00 -0.29 0.00 0.00 0.00 0.00 46.02 45.71 3dmm n GLY 43 CO 0.00 0.00 0.00 1.25 0.00 0.00 0.00 173.32 174.57 3dmm s LYS 44 N -0.40 3.05 0.33 1.61 2.20 0.93 -5.04 119.74 122.42 3dmm s LYS 44 Ca 0.00 -0.69 -0.28 0.00 -0.36 0.00 0.00 55.97 54.64 3dmm s LYS 44 Cb 0.00 -2.79 -0.09 0.00 -1.51 0.00 0.00 37.83 33.44 3dmm s LYS 44 CO 0.00 0.54 1.15 0.15 -0.36 0.00 0.00 175.35 176.83 3dmm s LYS 45 N -2.72 4.41 -0.21 4.03 1.02 -1.26 0.09 119.74 125.10 3dmm s LYS 45 Ca 0.31 1.86 -0.19 0.00 0.02 0.00 0.00 55.97 57.97 3dmm s LYS 45 Cb -0.12 -2.99 -0.03 0.00 -0.52 0.00 0.00 37.83 34.17 3dmm s LYS 45 CO 0.24 -0.01 0.53 0.42 -0.92 0.00 0.00 175.35 175.61 3dmm s ILE 46 N -1.26 5.09 0.11 2.17 1.01 -0.00 -4.82 121.20 123.49 3dmm s ILE 46 Ca 0.49 0.97 -0.34 0.00 0.00 0.00 0.00 60.65 61.78 3dmm s ILE 46 Cb -0.32 -3.85 -0.13 0.00 0.01 0.00 0.00 42.46 38.17 3dmm s ILE 46 CO 0.41 0.16 1.56 -0.65 0.00 0.00 0.00 174.94 176.42 3dmm h PRO 47 N 7.53 -0.67 -4.26 2.79 0.11 -1.95 -3.41 132.00 132.14 3dmm h PRO 47 Ca -0.33 0.05 -0.73 0.00 0.11 0.00 0.00 66.00 65.10 3dmm h PRO 47 Cb 1.15 0.15 -0.29 0.00 0.11 0.00 0.00 31.00 32.13 3dmm h PRO 47 CO 0.74 -0.45 -0.37 0.21 -0.21 0.00 0.00 178.00 177.93 3dmm s LYS 48 N -5.80 2.54 -0.34 1.05 2.20 -1.26 -5.02 119.74 113.12 3dmm s LYS 48 Ca -0.16 -1.77 0.03 0.00 -0.36 0.00 0.00 55.97 53.71 3dmm s LYS 48 Cb 0.07 -3.98 0.10 0.00 -1.51 0.00 0.00 37.83 32.51 3dmm s LYS 48 CO 0.62 -1.21 0.06 0.08 -0.36 0.00 0.00 175.35 174.53 3dmm s VAL 49 N 1.38 2.07 0.33 4.02 1.01 -1.26 -4.67 120.40 123.28 3dmm s VAL 49 Ca 0.05 -2.21 -0.29 0.00 0.00 0.00 0.00 61.98 59.53 3dmm s VAL 49 Cb -0.27 -2.54 -0.11 0.00 0.00 0.00 0.00 36.38 33.47 3dmm s VAL 49 CO -0.00 -0.61 1.51 -1.61 0.00 0.00 0.00 175.10 174.39 3dmm s GLU 50 N 1.00 4.14 -0.03 2.72 8.01 -0.68 -4.81 118.70 129.05 3dmm s GLU 50 Ca 0.11 2.53 -0.01 0.00 0.01 0.00 0.00 54.97 57.61 3dmm s GLU 50 Cb -0.19 -3.01 0.03 0.00 -4.31 0.00 0.00 34.13 26.66 3dmm s GLU 50 CO -0.11 -0.54 0.05 1.41 0.01 0.00 0.00 175.26 176.09 3dmm s MET 51 N -1.35 -0.03 1.12 1.61 1.75 -1.26 -1.77 119.30 119.37 3dmm s MET 51 Ca 0.57 0.25 -0.13 0.00 -1.25 0.00 0.00 55.69 55.13 3dmm s MET 51 Cb -0.46 -0.27 0.26 0.00 2.84 0.00 0.00 34.83 37.19 3dmm s MET 51 CO 0.55 -0.19 1.05 -1.54 -0.65 0.00 0.00 175.02 174.24 3dmm s SER 52 N 1.26 1.44 0.32 1.11 1.04 -0.96 -5.02 113.70 112.90 3dmm s SER 52 Ca -0.07 1.34 0.02 0.00 0.48 0.00 0.00 55.95 57.72 3dmm s SER 52 Cb -0.13 -2.09 -0.03 0.00 0.10 0.00 0.00 66.02 63.88 3dmm s SER 52 CO -0.03 -3.89 0.49 -1.81 0.98 0.00 0.00 173.24 168.98 3dmm s ASP 53 N -2.89 6.23 -0.12 7.02 1.01 -1.26 -4.85 116.67 121.82 3dmm s ASP 53 Ca 0.67 0.26 -0.41 0.00 0.71 0.00 0.00 52.55 53.79 3dmm s ASP 53 Cb -0.22 -1.86 -0.19 0.00 1.01 0.00 0.00 42.92 41.66 3dmm s ASP 53 CO 0.62 -0.28 1.34 0.80 0.21 0.00 0.00 175.17 177.87 3dmm n MET 54 N -1.68 0.45 -3.80 8.23 0.00 -1.26 -4.95 117.12 114.10 3dmm n MET 54 Ca -0.05 0.16 -0.10 0.00 -0.00 0.00 0.00 57.70 57.72 3dmm n MET 54 Cb 0.57 -1.72 -0.06 0.00 0.00 0.00 0.00 33.22 32.01 3dmm n MET 54 CO 0.00 0.00 0.00 -1.12 0.00 0.00 0.00 175.97 174.85 3dmm s SER 55 N 1.23 -0.07 0.05 6.12 0.01 -1.26 -5.08 113.70 114.69 3dmm s SER 55 Ca 0.93 -0.58 -0.09 0.00 1.31 0.00 0.00 55.95 57.52 3dmm s SER 55 Cb -1.21 0.45 0.00 0.00 0.21 0.00 0.00 66.02 65.47 3dmm s SER 55 CO 0.61 -0.87 0.19 0.72 0.41 0.00 0.00 173.24 174.30 3dmm s PHE 56 N -3.88 0.07 0.56 2.43 -0.12 -1.26 -2.62 117.98 113.16 3dmm s PHE 56 Ca 0.08 -0.34 0.02 0.00 -0.05 0.00 0.00 56.93 56.64 3dmm s PHE 56 Cb 0.02 -0.03 0.04 0.00 -0.63 0.00 0.00 43.02 42.42 3dmm s PHE 56 CO -0.07 -0.46 0.78 -1.12 -0.05 0.00 0.00 175.22 174.31 3dmm s SER 57 N -2.25 5.22 0.44 1.98 0.01 -0.44 -4.95 113.70 113.71 3dmm s SER 57 Ca -0.03 -0.07 0.23 0.00 1.31 0.00 0.00 55.95 57.39 3dmm s SER 57 Cb 0.00 -0.78 1.22 0.00 0.21 0.00 0.00 66.02 66.66 3dmm s SER 57 CO -0.05 -1.18 1.79 0.50 0.41 0.00 0.00 173.24 174.71 3dmm h LYS 58 N 0.05 0.28 -0.02 12.44 3.64 -2.03 0.38 116.57 131.32 3dmm h LYS 58 Ca -0.41 -0.02 0.00 0.00 -1.27 0.00 0.00 60.65 58.95 3dmm h LYS 58 Cb 1.29 -0.06 0.00 0.00 -0.41 0.00 0.00 32.23 33.05 3dmm h LYS 58 CO 0.51 0.19 0.00 -0.40 -2.27 0.00 0.00 179.45 177.47 3dmm n ASP 59 N -4.51 0.11 0.00 4.20 5.68 -1.26 -4.87 116.55 115.91 3dmm n ASP 59 Ca 0.24 -1.75 0.00 0.00 -0.50 0.00 0.00 54.79 52.78 3dmm n ASP 59 Cb 0.94 -0.01 0.00 0.00 -1.14 0.00 0.00 41.12 40.91 3dmm n ASP 59 CO 0.00 0.00 0.00 0.79 -1.33 0.00 0.00 177.20 176.66 3dmm n TRP 60 N -0.56 0.00 -3.05 2.11 5.03 0.13 -5.03 117.44 116.08 3dmm n TRP 60 Ca 0.07 0.00 -0.39 0.00 3.03 0.00 0.00 57.50 60.20 3dmm n TRP 60 Cb 0.05 0.00 -0.05 0.00 -1.03 0.00 0.00 31.31 30.27 3dmm n TRP 60 CO 0.00 0.00 0.00 -1.54 -0.03 0.00 0.00 177.69 176.12 3dmm s SER 61 N -3.26 7.20 0.60 -0.99 1.04 -1.26 -4.74 113.70 112.30 3dmm s SER 61 Ca 0.00 1.43 -0.13 0.00 0.48 0.00 0.00 55.95 57.73 3dmm s SER 61 Cb 0.00 -2.45 -0.04 0.00 0.10 0.00 0.00 66.02 63.63 3dmm s SER 61 CO 0.00 0.11 1.02 -0.36 0.98 0.00 0.00 173.24 174.99 3dmm s PHE 62 N -0.46 3.44 0.08 5.02 0.40 -0.70 -1.33 117.98 124.44 3dmm s PHE 62 Ca 0.36 1.38 -0.13 0.00 -0.60 0.00 0.00 56.93 57.94 3dmm s PHE 62 Cb -0.21 -2.79 0.02 0.00 0.51 0.00 0.00 43.02 40.55 3dmm s PHE 62 CO 0.22 -0.72 0.30 1.52 0.70 0.00 0.00 175.22 177.25 3dmm s TYR 63 N -2.94 -0.06 -0.07 0.36 -0.85 -1.08 -2.61 117.35 110.10 3dmm s TYR 63 Ca 0.57 -0.23 -0.10 0.00 -0.52 0.00 0.00 57.07 56.79 3dmm s TYR 63 Cb -0.12 0.10 0.02 0.00 0.38 0.00 0.00 41.96 42.35 3dmm s TYR 63 CO 0.46 -0.58 0.26 0.42 -1.52 0.00 0.00 175.55 174.59 3dmm s ILE 64 N -3.39 0.02 -0.18 -3.49 1.01 0.12 -4.15 121.20 111.13 3dmm s ILE 64 Ca 0.01 -0.17 -0.00 0.00 0.00 0.00 0.00 60.65 60.49 3dmm s ILE 64 Cb 0.02 -0.43 0.01 0.00 0.01 0.00 0.00 42.46 42.07 3dmm s ILE 64 CO -0.09 -0.09 -0.16 -0.22 0.00 0.00 0.00 174.94 174.38 3dmm s LEU 65 N -0.30 2.34 0.23 2.97 2.96 -1.26 -1.32 118.68 124.31 3dmm s LEU 65 Ca -0.04 -0.57 0.08 0.00 -0.22 0.00 0.00 54.13 53.38 3dmm s LEU 65 Cb -0.03 -1.55 -0.04 0.00 0.50 0.00 0.00 46.19 45.07 3dmm s LEU 65 CO 0.01 0.01 0.07 0.00 -1.32 0.00 0.00 176.35 175.12 3dmm s ALA 66 N 1.25 3.33 -0.24 5.97 0.00 -0.72 -2.27 121.76 129.09 3dmm s ALA 66 Ca 0.03 -1.49 -0.31 0.00 0.00 0.00 0.00 51.96 50.20 3dmm s ALA 66 Cb -0.14 -1.03 0.17 0.00 0.00 0.00 0.00 23.12 22.12 3dmm s ALA 66 CO -0.09 0.32 1.24 -3.38 0.00 0.00 0.00 175.76 173.86 3dmm s HIS 67 N -2.09 -0.14 0.01 0.00 -3.43 -0.73 -1.83 115.29 107.09 3dmm s HIS 67 Ca 0.31 0.20 -0.10 0.00 -0.80 0.00 0.00 55.06 54.67 3dmm s HIS 67 Cb -0.08 0.49 0.01 0.00 -1.43 0.00 0.00 32.58 31.57 3dmm s HIS 67 CO 0.21 -0.14 0.20 -0.08 -2.00 0.00 0.00 174.74 172.94 3dmm s THR 68 N -1.34 0.09 0.41 -5.38 -1.32 -0.92 -1.68 115.64 105.50 3dmm s THR 68 Ca 0.06 -0.71 -0.23 0.00 -1.21 0.00 0.00 61.69 59.61 3dmm s THR 68 Cb -0.01 -0.66 -0.10 0.00 -1.51 0.00 0.00 72.50 70.22 3dmm s THR 68 CO -0.05 -0.39 0.98 -1.61 -2.21 0.00 0.00 174.62 171.34 3dmm s GLU 69 N -1.83 4.24 -0.15 7.08 2.02 -1.26 -0.55 118.70 128.26 3dmm s GLU 69 Ca -0.11 1.26 -0.32 0.00 0.02 0.00 0.00 54.97 55.82 3dmm s GLU 69 Cb -0.05 -2.36 0.13 0.00 0.10 0.00 0.00 34.13 31.95 3dmm s GLU 69 CO 0.00 -0.03 1.10 -0.59 0.02 0.00 0.00 175.26 175.77 3dmm s PHE 70 N -1.94 -0.22 -0.18 1.61 -0.71 0.17 -4.84 117.98 111.87 3dmm s PHE 70 Ca 0.59 0.20 -0.01 0.00 -1.04 0.00 0.00 56.93 56.68 3dmm s PHE 70 Cb -0.14 0.51 0.05 0.00 -1.21 0.00 0.00 43.02 42.23 3dmm s PHE 70 CO 0.19 -0.30 -0.03 0.99 -1.34 0.00 0.00 175.22 174.73 3dmm s THR 71 N -2.26 1.01 0.96 -4.49 2.01 -1.26 -0.53 115.64 111.08 3dmm s THR 71 Ca 0.06 -0.68 -0.14 0.00 0.31 0.00 0.00 61.69 61.24 3dmm s THR 71 Cb -0.01 -1.28 0.17 0.00 0.01 0.00 0.00 72.50 71.39 3dmm s THR 71 CO -0.05 0.01 1.16 -2.16 -0.69 0.00 0.00 174.62 172.90 3dmm s PRO 72 N 1.66 0.69 0.01 4.92 0.04 -1.26 -4.84 135.00 136.22 3dmm s PRO 72 Ca -0.01 0.12 0.00 0.00 0.04 0.00 0.00 61.00 61.15 3dmm s PRO 72 Cb -0.16 -1.80 -0.01 0.00 0.04 0.00 0.00 34.50 32.56 3dmm s PRO 72 CO -0.07 -2.47 -0.02 0.95 0.04 0.00 0.00 177.00 175.43 3dmm s THR 73 N -3.34 0.07 0.28 1.26 -4.23 -1.26 -3.45 115.64 104.97 3dmm s THR 73 Ca 0.67 -0.56 0.07 0.00 -1.18 0.00 0.00 61.69 60.69 3dmm s THR 73 Cb -0.12 -0.17 0.33 0.00 1.34 0.00 0.00 72.50 73.88 3dmm s THR 73 CO 0.54 -0.31 1.31 -0.62 -0.54 0.00 0.00 174.62 175.00 3dmm n GLU 74 N 2.17 -0.06 -0.71 3.99 -0.58 -1.26 -0.85 120.64 123.33 3dmm n GLU 74 Ca -0.19 1.22 0.03 0.00 -0.42 0.00 0.00 57.16 57.80 3dmm n GLU 74 Cb 0.57 -2.02 0.30 0.00 -0.57 0.00 0.00 31.44 29.72 3dmm n GLU 74 CO 0.00 0.00 0.00 0.25 -0.48 0.00 0.00 177.13 176.90 3dmm n THR 75 N -5.09 2.17 -4.02 2.62 -2.24 -1.26 -4.92 114.28 101.54 3dmm n THR 75 Ca 0.24 -1.11 -0.35 0.00 -2.27 0.00 0.00 64.05 60.56 3dmm n THR 75 Cb 0.80 -0.35 -0.07 0.00 -2.10 0.00 0.00 70.33 68.61 3dmm n THR 75 CO 0.00 0.00 0.00 -1.81 -0.57 0.00 0.00 175.07 172.69 3dmm s ASP 76 N -0.61 6.03 -0.13 3.42 1.01 -0.03 -5.05 116.67 121.31 3dmm s ASP 76 Ca 0.42 0.33 0.01 0.00 0.71 0.00 0.00 52.55 54.03 3dmm s ASP 76 Cb 0.32 -1.86 0.02 0.00 1.01 0.00 0.00 42.92 42.41 3dmm s ASP 76 CO 0.12 0.36 -0.15 0.42 0.21 0.00 0.00 175.17 176.13 3dmm s THR 77 N -1.06 1.55 0.17 -1.27 -4.23 -1.26 -4.86 115.64 104.68 3dmm s THR 77 Ca 0.17 -0.65 0.05 0.00 -1.18 0.00 0.00 61.69 60.09 3dmm s THR 77 Cb -0.12 -1.43 -0.04 0.00 1.34 0.00 0.00 72.50 72.25 3dmm s THR 77 CO 0.07 0.45 0.13 -0.31 -0.54 0.00 0.00 174.62 174.42 3dmm s TYR 78 N 1.19 3.13 0.10 3.99 2.02 -1.26 -1.20 117.35 125.31 3dmm s TYR 78 Ca -0.02 -0.03 -0.24 0.00 -0.37 0.00 0.00 57.07 56.41 3dmm s TYR 78 Cb -0.14 -1.50 0.07 0.00 -0.40 0.00 0.00 41.96 39.99 3dmm s TYR 78 CO -0.05 0.52 0.60 0.00 -1.57 0.00 0.00 175.55 175.04 3dmm s ALA 79 N -1.78 -1.57 -0.09 3.71 0.00 -0.60 -0.82 121.76 120.62 3dmm s ALA 79 Ca 0.31 0.66 0.04 0.00 0.00 0.00 0.00 51.96 52.97 3dmm s ALA 79 Cb -0.10 0.61 -0.01 0.00 0.00 0.00 0.00 23.12 23.63 3dmm s ALA 79 CO 0.23 -0.64 -0.21 0.00 0.00 0.00 0.00 175.76 175.14 3dmm s ARG 81 N 0.17 3.46 -0.08 0.00 3.52 0.81 -0.99 118.95 125.83 3dmm s ARG 81 Ca -0.12 -0.64 0.04 0.00 -0.13 0.00 0.00 55.73 54.88 3dmm s ARG 81 Cb -0.16 -2.71 -0.01 0.00 -1.56 0.00 0.00 34.95 30.51 3dmm s ARG 81 CO 0.07 0.22 -0.22 0.08 -0.81 0.00 0.00 175.30 174.63 3dmm s VAL 82 N 0.36 2.27 -0.19 7.11 1.01 0.21 -0.44 120.40 130.73 3dmm s VAL 82 Ca -0.09 -0.97 -0.01 0.00 0.00 0.00 0.00 61.98 60.91 3dmm s VAL 82 Cb -0.15 -1.87 0.00 0.00 0.00 0.00 0.00 36.38 34.36 3dmm s VAL 82 CO 0.05 0.56 -0.13 -0.75 0.00 0.00 0.00 175.10 174.83 3dmm s LYS 83 N 0.05 3.20 -0.10 2.72 2.36 0.15 -0.58 119.74 127.55 3dmm s LYS 83 Ca -0.09 -0.73 -0.09 0.00 -2.55 0.00 0.00 55.97 52.51 3dmm s LYS 83 Cb -0.15 -2.74 0.03 0.00 -1.05 0.00 0.00 37.83 33.91 3dmm s LYS 83 CO 0.06 -0.13 0.26 -1.58 1.55 0.00 0.00 175.35 175.50 3dmm s HIS 84 N 1.19 -0.28 0.59 4.03 2.46 -1.26 -0.79 115.29 121.23 3dmm s HIS 84 Ca 0.02 0.69 0.31 0.00 0.47 0.00 0.00 55.06 56.54 3dmm s HIS 84 Cb -0.14 0.09 1.26 0.00 -0.13 0.00 0.00 32.58 33.66 3dmm s HIS 84 CO -0.05 -0.14 1.59 0.00 -2.47 0.00 0.00 174.74 173.67 3dmm h ALA 85 N 5.79 2.77 -0.00 1.58 0.00 -1.94 0.30 119.26 127.76 3dmm h ALA 85 Ca -0.26 -0.03 0.00 0.00 0.00 0.00 0.00 54.91 54.62 3dmm h ALA 85 Cb 1.19 0.07 0.00 0.00 0.00 0.00 0.00 17.79 19.05 3dmm h ALA 85 CO 0.35 -1.41 -0.06 -1.13 0.00 0.00 0.00 179.25 177.00 3dmm n SER 86 N -3.56 0.23 -4.26 0.00 3.41 -1.26 -4.81 113.62 103.37 3dmm n SER 86 Ca 0.20 -0.39 -0.30 0.00 -0.26 0.00 0.00 58.87 58.12 3dmm n SER 86 Cb 1.23 -0.16 -0.16 0.00 -0.26 0.00 0.00 64.21 64.86 3dmm n SER 86 CO 0.00 0.00 0.00 -0.04 -0.16 0.00 0.00 175.04 174.84 3dmm s MET 87 N -2.50 2.04 0.05 4.33 -1.94 0.10 -4.87 119.30 116.52 3dmm s MET 87 Ca 0.29 -0.84 -0.25 0.00 -1.71 0.00 0.00 55.69 53.18 3dmm s MET 87 Cb 0.20 -1.90 -0.13 0.00 2.01 0.00 0.00 34.83 35.01 3dmm s MET 87 CO 0.47 0.46 1.38 0.00 -0.01 0.00 0.00 175.02 177.32 3dmm h ALA 88 N 5.71 -1.14 -2.44 3.03 0.00 -1.87 -3.44 119.26 119.11 3dmm h ALA 88 Ca -0.39 -0.17 -0.54 0.00 0.00 0.00 0.00 54.91 53.82 3dmm h ALA 88 Cb 1.14 0.47 -0.07 0.00 0.00 0.00 0.00 17.79 19.33 3dmm h ALA 88 CO 0.47 -1.11 -0.56 -1.21 0.00 0.00 0.00 179.25 176.84 3dmm s GLU 89 N -4.96 2.82 0.41 0.00 0.41 -1.26 -5.05 118.70 111.07 3dmm s GLU 89 Ca -0.13 -1.02 -0.26 0.00 -0.41 0.00 0.00 54.97 53.16 3dmm s GLU 89 Cb 0.02 -2.54 -0.08 0.00 -1.78 0.00 0.00 34.13 29.75 3dmm s GLU 89 CO 0.40 0.43 1.26 -2.14 -0.49 0.00 0.00 175.26 174.73 3dmm s PRO 90 N -3.48 3.96 -0.14 0.39 0.02 -1.26 -4.87 135.00 129.62 3dmm s PRO 90 Ca 0.32 2.05 -0.08 0.00 0.02 0.00 0.00 61.00 63.31 3dmm s PRO 90 Cb -0.09 -2.71 -0.04 0.00 0.02 0.00 0.00 34.50 31.69 3dmm s PRO 90 CO 0.23 -0.47 0.14 0.21 -0.33 0.00 0.00 177.00 176.78 3dmm s LYS 91 N -2.29 3.59 -0.10 5.54 2.20 0.25 -4.89 119.74 124.05 3dmm s LYS 91 Ca 0.58 -0.15 0.03 0.00 -0.36 0.00 0.00 55.97 56.07 3dmm s LYS 91 Cb -0.36 -3.24 -0.01 0.00 -1.51 0.00 0.00 37.83 32.72 3dmm s LYS 91 CO 0.45 0.68 -0.19 0.99 -0.36 0.00 0.00 175.35 176.93 3dmm s THR 92 N -0.76 2.57 -0.13 3.43 2.01 -1.26 -0.62 115.64 120.88 3dmm s THR 92 Ca 0.14 -0.85 0.00 0.00 0.31 0.00 0.00 61.69 61.28 3dmm s THR 92 Cb -0.12 -2.02 0.02 0.00 0.01 0.00 0.00 72.50 70.40 3dmm s THR 92 CO 0.03 0.55 -0.11 -0.69 -0.69 0.00 0.00 174.62 173.71 3dmm s VAL 93 N 0.09 1.34 0.48 3.82 1.01 -0.16 -4.96 120.40 122.01 3dmm s VAL 93 Ca -0.08 -0.49 -0.20 0.00 0.00 0.00 0.00 61.98 61.21 3dmm s VAL 93 Cb -0.15 -1.29 -0.09 0.00 0.00 0.00 0.00 36.38 34.85 3dmm s VAL 93 CO 0.05 0.42 1.02 -0.31 0.00 0.00 0.00 175.10 176.29 3dmm s TYR 94 N 1.58 3.06 -0.00 5.22 2.02 -1.26 -0.84 117.35 127.12 3dmm s TYR 94 Ca 0.05 1.58 -0.27 0.00 -0.37 0.00 0.00 57.07 58.06 3dmm s TYR 94 Cb -0.13 -3.02 -0.04 0.00 -0.40 0.00 0.00 41.96 38.37 3dmm s TYR 94 CO -0.10 -0.70 0.87 -0.46 -1.57 0.00 0.00 175.55 173.60 3dmm s TRP 95 N -2.03 3.66 -0.28 2.71 -0.00 0.00 -4.85 118.94 118.16 3dmm s TRP 95 Ca 0.66 1.55 -0.03 0.00 -0.00 0.00 0.00 56.10 58.29 3dmm s TRP 95 Cb -0.15 -2.98 0.04 0.00 -0.00 0.00 0.00 33.47 30.37 3dmm s TRP 95 CO 0.19 0.08 -0.00 0.34 -0.00 0.00 0.00 176.95 177.55 3dmm s ASP 96 N 0.70 4.75 0.63 5.86 -1.08 -1.26 -4.73 116.67 121.55 3dmm s ASP 96 Ca 0.46 -1.06 0.31 0.00 -0.52 0.00 0.00 52.55 51.74 3dmm s ASP 96 Cb -0.20 -1.73 1.72 0.00 -1.46 0.00 0.00 42.92 41.25 3dmm s ASP 96 CO 0.25 -0.21 2.02 0.03 0.52 0.00 0.00 175.17 177.78 3dmm h ARG 97 N 8.05 0.00 -0.00 4.34 3.08 -1.96 0.20 114.38 128.09 3dmm h ARG 97 Ca -0.26 0.00 0.00 0.00 0.07 0.00 0.00 59.98 59.79 3dmm h ARG 97 Cb 1.09 0.00 0.00 0.00 0.08 0.00 0.00 29.97 31.14 3dmm h ARG 97 CO 0.56 0.00 -0.13 -0.25 -1.07 0.00 0.00 179.97 179.08 3dmm n ASP 98 N -3.28 0.31 0.00 7.04 8.00 -1.26 -4.81 116.55 122.55 3dmm n ASP 98 Ca 0.01 -0.25 0.00 0.00 0.71 0.00 0.00 54.79 55.26 3dmm n ASP 98 Cb 0.37 -0.14 0.00 0.00 -0.02 0.00 0.00 41.12 41.33 3dmm n ASP 98 CO 0.00 0.00 0.00 0.23 -0.39 0.00 0.00 177.20 177.04