#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1h7m n SER -1 N nan -0.37 -4.64 1.61 7.64 -1.26 -5.45 113.62 nan 1h7m n SER -1 Ca nan 1.05 -0.42 0.00 1.01 0.00 0.00 58.87 nan 1h7m n SER -1 Cb nan -1.12 -0.04 0.00 -1.01 0.00 0.00 64.21 nan 1h7m n SER -1 CO nan 0.00 0.00 -0.69 -3.01 0.00 0.00 175.04 nan 1h7m s VAL 1 N -1.23 4.80 -0.28 0.44 1.01 -1.26 -5.06 120.40 118.83 1h7m s VAL 1 Ca 0.62 1.57 -0.15 0.00 0.00 0.00 0.00 61.98 64.01 1h7m s VAL 1 Cb -0.72 -4.16 -0.03 0.00 0.00 0.00 0.00 36.38 31.47 1h7m s VAL 1 CO 0.58 -0.13 0.40 -0.62 0.00 0.00 0.00 175.10 175.33 1h7m s ASP 2 N 1.39 6.28 0.10 3.32 -1.08 -1.26 -4.99 116.67 120.42 1h7m s ASP 2 Ca 0.36 0.27 -0.24 0.00 -0.52 0.00 0.00 52.55 52.43 1h7m s ASP 2 Cb -0.15 -2.22 -0.12 0.00 -1.46 0.00 0.00 42.92 38.97 1h7m s ASP 2 CO 0.08 -0.22 1.71 0.15 0.52 0.00 0.00 175.17 177.41 1h7m h PHE 3 N 8.18 -0.17 -0.32 -5.34 3.57 -1.99 -1.78 116.94 119.09 1h7m h PHE 3 Ca -0.31 0.00 0.03 0.00 3.53 0.00 0.00 57.97 61.22 1h7m h PHE 3 Cb 1.16 0.07 -0.03 0.00 2.79 0.00 0.00 35.95 39.94 1h7m h PHE 3 CO 0.75 -0.11 0.15 0.00 -2.23 0.00 0.00 178.31 176.87 1h7m h ALA 4 N 0.83 0.39 -0.49 2.41 0.00 -1.99 -0.37 119.26 120.03 1h7m h ALA 4 Ca 0.02 0.02 -0.03 0.00 0.00 0.00 0.00 54.91 54.92 1h7m h ALA 4 Cb 0.15 -0.03 -0.02 0.00 0.00 0.00 0.00 17.79 17.89 1h7m h ALA 4 CO -0.05 -0.24 0.19 0.35 0.00 0.00 0.00 179.25 179.51 1h7m h PHE 5 N 0.31 0.75 -0.12 0.00 3.57 -1.94 -2.36 116.94 117.15 1h7m h PHE 5 Ca 0.14 -0.06 -0.19 0.00 3.53 0.00 0.00 57.97 61.39 1h7m h PHE 5 Cb 0.07 -0.22 -0.00 0.00 2.79 0.00 0.00 35.95 38.58 1h7m h PHE 5 CO -0.11 0.63 -0.70 0.93 -2.23 0.00 0.00 178.31 176.83 1h7m h GLU 6 N 0.65 0.52 -0.45 1.11 4.39 -1.03 -1.81 114.58 117.96 1h7m h GLU 6 Ca 0.16 -0.40 -0.03 0.00 0.34 0.00 0.00 59.36 59.43 1h7m h GLU 6 Cb 0.20 0.08 -0.02 0.00 -0.10 0.00 0.00 28.75 28.91 1h7m h GLU 6 CO -0.01 1.03 0.16 1.25 -1.16 0.00 0.00 179.01 180.27 1h7m h LEU 7 N 0.36 0.64 -0.83 1.33 5.85 -1.02 0.64 115.31 122.27 1h7m h LEU 7 Ca -0.03 -0.19 -0.06 0.00 0.84 0.00 0.00 57.88 58.44 1h7m h LEU 7 Cb 1.28 -0.17 -0.03 0.00 0.37 0.00 0.00 40.66 42.12 1h7m h LEU 7 CO 0.13 0.66 0.15 0.03 -0.34 0.00 0.00 178.44 179.07 1h7m h ARG 8 N 0.59 1.02 -0.55 1.25 3.08 -1.38 0.14 114.38 118.53 1h7m h ARG 8 Ca 0.15 -0.23 -0.04 0.00 0.07 0.00 0.00 59.98 59.93 1h7m h ARG 8 Cb 0.23 -0.14 -0.02 0.00 0.08 0.00 0.00 29.97 30.12 1h7m h ARG 8 CO -0.01 0.91 0.20 -0.22 -1.07 0.00 0.00 179.97 179.78 1h7m h LYS 9 N 0.97 0.84 -0.34 0.04 3.64 -1.05 -0.38 116.57 120.30 1h7m h LYS 9 Ca 0.21 -0.16 0.03 0.00 -1.27 0.00 0.00 60.65 59.45 1h7m h LYS 9 Cb 0.35 -0.13 -0.03 0.00 -0.41 0.00 0.00 32.23 32.01 1h7m h LYS 9 CO 0.00 0.74 0.16 0.00 -2.27 0.00 0.00 179.45 178.09 1h7m h ALA 10 N 1.05 0.41 -0.26 5.00 0.00 -0.56 0.27 119.26 125.17 1h7m h ALA 10 Ca 0.18 0.01 0.00 0.00 0.00 0.00 0.00 54.91 55.11 1h7m h ALA 10 Cb 0.23 -0.04 -0.01 0.00 0.00 0.00 0.00 17.79 17.97 1h7m h ALA 10 CO -0.01 -0.21 0.17 0.37 0.00 0.00 0.00 179.25 179.56 1h7m h GLN 11 N 0.34 0.35 0.00 0.00 4.15 -0.42 0.61 115.11 120.14 1h7m h GLN 11 Ca 0.14 -0.03 0.00 0.00 0.77 0.00 0.00 58.65 59.54 1h7m h GLN 11 Cb 0.06 -0.08 0.00 0.00 0.21 0.00 0.00 27.48 27.68 1h7m h GLN 11 CO -0.11 0.25 -0.39 -0.44 -1.93 0.00 0.00 178.83 176.22 1h7m h ASP 12 N 0.35 0.00 0.00 -0.69 3.32 -0.95 -3.37 116.42 115.07 1h7m h ASP 12 Ca 0.10 -0.04 0.00 0.00 0.02 0.00 0.00 57.03 57.10 1h7m h ASP 12 Cb -0.02 0.00 0.00 0.00 0.22 0.00 0.00 39.33 39.53 1h7m h ASP 12 CO -0.02 0.02 -0.14 0.35 -1.72 0.00 0.00 179.24 177.73 1h7m n THR 13 N -2.65 0.00 0.00 0.35 -2.24 0.07 -5.07 114.28 104.75 1h7m n THR 13 Ca 0.03 -0.42 0.00 0.00 -2.27 0.00 0.00 64.05 61.39 1h7m n THR 13 Cb 0.50 0.93 0.00 0.00 -2.10 0.00 0.00 70.33 69.66 1h7m n THR 13 CO 0.00 0.00 0.00 0.61 -0.57 0.00 0.00 175.07 175.11 1h7m n GLY 14 N 1.21 5.09 2.78 3.38 0.00 0.21 -4.32 105.19 113.54 1h7m n GLY 14 Ca 0.00 -1.46 -0.18 0.00 0.00 0.00 0.00 46.02 44.38 1h7m n GLY 14 CO 0.00 0.00 0.00 1.25 0.00 0.00 0.00 173.32 174.57 1h7m s LYS 15 N 4.95 0.01 0.09 1.61 2.20 0.37 -4.86 119.74 124.11 1h7m s LYS 15 Ca 0.00 0.47 0.08 0.00 -0.36 0.00 0.00 55.97 56.16 1h7m s LYS 15 Cb 0.00 -0.45 -0.03 0.00 -1.51 0.00 0.00 37.83 35.83 1h7m s LYS 15 CO 0.00 -0.35 -0.20 0.96 -0.36 0.00 0.00 175.35 175.40 1h7m s ILE 16 N 2.25 1.67 -0.04 5.43 -4.36 -1.26 -0.57 121.20 124.32 1h7m s ILE 16 Ca 0.04 -1.46 0.06 0.00 -0.26 0.00 0.00 60.65 59.02 1h7m s ILE 16 Cb -0.12 -1.51 -0.01 0.00 1.25 0.00 0.00 42.46 42.07 1h7m s ILE 16 CO -0.05 -0.02 -0.22 -0.69 0.24 0.00 0.00 174.94 174.20 1h7m s VAL 17 N -1.09 1.77 -0.01 8.37 1.01 -0.16 -4.95 120.40 125.34 1h7m s VAL 17 Ca 0.06 -0.92 0.01 0.00 0.00 0.00 0.00 61.98 61.13 1h7m s VAL 17 Cb -0.10 -1.50 -0.04 0.00 0.00 0.00 0.00 36.38 34.75 1h7m s VAL 17 CO 0.04 0.50 -0.00 -0.04 0.00 0.00 0.00 175.10 175.59 1h7m s MET 18 N -0.18 2.80 0.00 2.72 -1.94 -1.26 0.19 119.30 121.63 1h7m s MET 18 Ca -0.01 -0.60 0.00 0.00 -1.71 0.00 0.00 55.69 53.38 1h7m s MET 18 Cb -0.12 -2.67 0.00 0.00 2.01 0.00 0.00 34.83 34.05 1h7m s MET 18 CO 0.02 0.63 0.00 0.41 -0.01 0.00 0.00 175.02 176.07 1h7m n GLY 19 N 1.48 3.52 0.07 -0.03 0.00 0.06 -4.73 105.19 105.57 1h7m n GLY 19 Ca -0.15 -1.63 -0.12 0.00 0.00 0.00 0.00 46.02 44.12 1h7m n GLY 19 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1h7m h ALA 20 N 0.00 0.09 -0.61 4.61 0.00 -1.94 -0.67 119.26 120.75 1h7m h ALA 20 Ca 0.00 -0.09 -0.02 0.00 0.00 0.00 0.00 54.91 54.80 1h7m h ALA 20 Cb 0.00 -0.03 -0.03 0.00 0.00 0.00 0.00 17.79 17.73 1h7m h ALA 20 CO 0.00 -0.33 0.31 0.00 0.00 0.00 0.00 179.25 179.23 1h7m h ARG 21 N -0.04 0.87 -0.09 0.00 -0.00 -1.96 0.07 114.38 113.24 1h7m h ARG 21 Ca 0.02 -0.12 -0.16 0.00 -0.50 0.00 0.00 59.98 59.22 1h7m h ARG 21 Cb 0.16 -0.16 -0.01 0.00 0.00 0.00 0.00 29.97 29.96 1h7m h ARG 21 CO -0.00 0.69 -0.64 0.87 0.00 0.00 0.00 179.97 180.89 1h7m h LYS 22 N 0.83 0.34 -0.88 0.04 1.57 -1.84 -1.46 116.57 115.18 1h7m h LYS 22 Ca 0.21 -0.25 -0.01 0.00 -1.87 0.00 0.00 60.65 58.73 1h7m h LYS 22 Cb 0.09 0.04 -0.04 0.00 0.08 0.00 0.00 32.23 32.40 1h7m h LYS 22 CO -0.03 0.86 0.49 0.77 -0.57 0.00 0.00 179.45 180.98 1h7m h SER 23 N 0.25 1.08 -0.08 0.86 0.02 -0.75 0.37 113.55 115.30 1h7m h SER 23 Ca -0.01 -0.09 -0.12 0.00 -0.84 0.00 0.00 61.79 60.73 1h7m h SER 23 Cb 1.17 -0.28 -0.01 0.00 0.14 0.00 0.00 62.40 63.42 1h7m h SER 23 CO 0.11 0.86 -0.34 0.40 -1.14 0.00 0.00 176.83 176.72 1h7m h ILE 24 N 1.22 1.29 -0.41 3.27 2.04 -0.73 0.58 117.51 124.77 1h7m h ILE 24 Ca 0.31 -1.46 -0.13 0.00 1.00 0.00 0.00 64.86 64.58 1h7m h ILE 24 Cb 0.01 1.45 -0.01 0.00 -0.74 0.00 0.00 36.82 37.53 1h7m h ILE 24 CO -0.05 0.46 -0.26 -0.61 0.00 0.00 0.00 178.15 177.69 1h7m h GLN 25 N 0.48 0.90 -0.51 2.37 5.75 -0.87 -1.69 115.11 121.55 1h7m h GLN 25 Ca 0.05 -0.42 -0.06 0.00 -0.15 0.00 0.00 58.65 58.07 1h7m h GLN 25 Cb 0.82 -0.01 -0.02 0.00 1.07 0.00 0.00 27.48 29.33 1h7m h GLN 25 CO 0.07 1.07 0.07 1.88 -2.65 0.00 0.00 178.83 179.27 1h7m h TYR 26 N 0.72 0.84 -0.36 3.99 0.05 -0.50 -2.56 116.97 119.16 1h7m h TYR 26 Ca 0.08 -0.09 -0.03 0.00 0.05 0.00 0.00 58.73 58.74 1h7m h TYR 26 Cb 0.84 -0.24 -0.02 0.00 1.01 0.00 0.00 36.73 38.33 1h7m h TYR 26 CO 0.06 0.74 0.12 0.00 -1.05 0.00 0.00 178.16 178.02 1h7m h ALA 27 N 1.31 0.47 -0.90 3.88 0.00 -0.45 0.36 119.26 123.93 1h7m h ALA 27 Ca 0.16 -0.16 0.08 0.00 0.00 0.00 0.00 54.91 54.99 1h7m h ALA 27 Cb 0.36 -0.14 -0.07 0.00 0.00 0.00 0.00 17.79 17.94 1h7m h ALA 27 CO 0.01 0.11 0.55 0.87 0.00 0.00 0.00 179.25 180.79 1h7m h LYS 28 N 0.43 0.93 -0.00 0.00 1.57 -1.15 -2.27 116.57 116.08 1h7m h LYS 28 Ca 0.12 -0.06 0.00 0.00 -1.87 0.00 0.00 60.65 58.84 1h7m h LYS 28 Cb 0.25 -0.21 0.00 0.00 0.08 0.00 0.00 32.23 32.35 1h7m h LYS 28 CO -0.00 0.62 -0.02 -1.33 -0.57 0.00 0.00 179.45 178.15 1h7m n MET 29 N -4.64 0.47 -1.56 3.15 2.81 -0.98 -4.91 117.12 111.47 1h7m n MET 29 Ca 0.14 -0.02 -0.11 0.00 -1.81 0.00 0.00 57.70 55.90 1h7m n MET 29 Cb 0.24 -1.50 -0.03 0.00 -0.71 0.00 0.00 33.22 31.22 1h7m n MET 29 CO 0.00 0.00 0.00 0.41 1.51 0.00 0.00 175.97 177.89 1h7m n GLY 30 N 1.28 0.85 1.48 3.03 0.00 -0.85 -4.95 105.19 106.02 1h7m n GLY 30 Ca 0.15 -0.51 -0.05 0.00 0.00 0.00 0.00 46.02 45.60 1h7m n GLY 30 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 1h7m n GLY 31 N -1.49 2.87 3.26 -0.02 0.00 0.06 -4.92 105.19 104.95 1h7m n GLY 31 Ca -0.11 -0.55 -0.12 0.00 0.00 0.00 0.00 46.02 45.24 1h7m n GLY 31 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1h7m s ALA 32 N -1.87 -0.71 -0.34 4.61 0.00 -1.26 -4.67 121.76 117.52 1h7m s ALA 32 Ca 0.30 0.02 0.22 0.00 0.00 0.00 0.00 51.96 52.51 1h7m s ALA 32 Cb 0.25 0.34 -0.18 0.00 0.00 0.00 0.00 23.12 23.52 1h7m s ALA 32 CO 0.07 -0.43 0.75 1.63 0.00 0.00 0.00 175.76 177.79 1h7m n LYS 33 N 0.54 0.46 -3.61 0.00 4.76 0.39 -4.86 118.16 115.83 1h7m n LYS 33 Ca -0.18 -0.08 -0.14 0.00 -2.87 0.00 0.00 58.31 55.04 1h7m n LYS 33 Cb 0.60 -1.58 -0.07 0.00 -1.84 0.00 0.00 35.03 32.14 1h7m n LYS 33 CO 0.00 0.00 0.00 -1.17 -1.37 0.00 0.00 177.40 174.86 1h7m s LEU 34 N -4.27 -0.68 0.00 -0.35 2.96 -1.19 -4.28 118.68 110.87 1h7m s LEU 34 Ca -0.02 1.22 0.07 0.00 -0.22 0.00 0.00 54.13 55.19 1h7m s LEU 34 Cb 0.14 2.38 -0.03 0.00 0.50 0.00 0.00 46.19 49.19 1h7m s LEU 34 CO 0.86 -0.30 -0.22 -0.63 -1.32 0.00 0.00 176.35 174.74 1h7m s ILE 35 N 0.06 2.44 -0.08 6.68 1.01 -0.63 0.13 121.20 130.81 1h7m s ILE 35 Ca -0.01 -1.11 0.05 0.00 0.00 0.00 0.00 60.65 59.58 1h7m s ILE 35 Cb -0.04 -1.94 -0.01 0.00 0.01 0.00 0.00 42.46 40.49 1h7m s ILE 35 CO 0.02 0.48 -0.24 -0.63 0.00 0.00 0.00 174.94 174.57 1h7m s ILE 36 N -0.75 2.14 0.03 2.92 1.01 -0.46 -0.23 121.20 125.86 1h7m s ILE 36 Ca 0.12 -1.01 0.07 0.00 0.00 0.00 0.00 60.65 59.82 1h7m s ILE 36 Cb -0.10 -1.80 -0.02 0.00 0.01 0.00 0.00 42.46 40.54 1h7m s ILE 36 CO 0.01 0.56 -0.20 0.68 0.00 0.00 0.00 174.94 176.00 1h7m s VAL 37 N 0.09 1.60 0.53 2.92 -7.23 -0.46 -0.53 120.40 117.32 1h7m s VAL 37 Ca -0.11 -1.10 -0.18 0.00 -1.81 0.00 0.00 61.98 58.78 1h7m s VAL 37 Cb -0.16 -1.38 -0.06 0.00 0.56 0.00 0.00 36.38 35.34 1h7m s VAL 37 CO 0.06 0.25 1.06 0.00 -0.31 0.00 0.00 175.10 176.16 1h7m s ALA 38 N -0.72 2.79 0.40 1.32 0.00 -0.08 -0.49 121.76 124.99 1h7m s ALA 38 Ca 0.07 0.56 0.07 0.00 0.00 0.00 0.00 51.96 52.66 1h7m s ALA 38 Cb -0.08 -3.26 0.83 0.00 0.00 0.00 0.00 23.12 20.60 1h7m s ALA 38 CO 0.01 -0.56 2.04 -0.09 0.00 0.00 0.00 175.76 177.15 1h7m h ARG 39 N 1.09 0.54 -0.57 0.00 9.65 -0.30 -2.10 114.38 122.69 1h7m h ARG 39 Ca -0.49 -0.04 -0.11 0.00 -1.10 0.00 0.00 59.98 58.24 1h7m h ARG 39 Cb 1.23 -0.12 -0.07 0.00 -1.39 0.00 0.00 29.97 29.62 1h7m h ARG 39 CO 0.58 0.38 0.12 0.27 2.80 0.00 0.00 179.97 184.12 1h7m n ASN 40 N -4.45 4.68 -4.75 -3.80 6.94 -1.26 -4.96 115.26 107.66 1h7m n ASN 40 Ca 0.03 -3.16 -0.39 0.00 -0.02 0.00 0.00 54.58 51.05 1h7m n ASN 40 Cb 0.08 -0.68 0.04 0.00 -2.36 0.00 0.00 39.78 36.86 1h7m n ASN 40 CO 0.00 0.00 0.00 0.00 -1.03 0.00 0.00 177.26 176.23 1h7m s ALA 41 N -2.93 2.89 0.27 -2.53 0.00 -0.79 -4.84 121.76 113.82 1h7m s ALA 41 Ca 0.52 1.37 -0.30 0.00 0.00 0.00 0.00 51.96 53.54 1h7m s ALA 41 Cb 0.41 -3.58 -0.14 0.00 0.00 0.00 0.00 23.12 19.82 1h7m s ALA 41 CO 0.12 -1.36 1.24 0.54 0.00 0.00 0.00 175.76 176.30 1h7m n ARG 42 N -0.90 1.77 -0.11 0.00 1.74 -1.26 -4.69 116.66 113.20 1h7m n ARG 42 Ca 0.10 0.62 0.25 0.00 -0.77 0.00 0.00 57.85 58.05 1h7m n ARG 42 Cb 0.44 -2.17 0.71 0.00 -1.02 0.00 0.00 32.46 30.43 1h7m n ARG 42 CO 0.00 0.00 0.00 -1.35 -1.52 0.00 0.00 177.63 174.76 1h7m h PRO 43 N 3.10 0.00 -0.41 5.56 0.11 -1.98 0.30 132.00 138.68 1h7m h PRO 43 Ca -0.44 -0.00 -0.11 0.00 0.11 0.00 0.00 66.00 65.56 1h7m h PRO 43 Cb 1.30 -0.00 -0.01 0.00 0.11 0.00 0.00 31.00 32.40 1h7m h PRO 43 CO 0.68 0.00 -0.20 0.38 -0.21 0.00 0.00 178.00 178.65 1h7m h ASP 44 N 0.00 0.81 -0.20 -2.05 2.03 -1.99 -0.26 116.42 114.77 1h7m h ASP 44 Ca 0.35 -0.29 -0.01 0.00 -0.73 0.00 0.00 57.03 56.36 1h7m h ASP 44 Cb 1.42 -0.22 -0.01 0.00 -0.83 0.00 0.00 39.33 39.69 1h7m h ASP 44 CO -0.00 1.00 0.07 0.40 -1.03 0.00 0.00 179.24 179.67 1h7m h ILE 45 N 0.70 1.17 0.09 4.15 2.04 -1.32 0.10 117.51 124.46 1h7m h ILE 45 Ca 0.10 -0.53 0.02 0.00 1.00 0.00 0.00 64.86 65.44 1h7m h ILE 45 Cb 0.72 1.16 -0.03 0.00 -0.74 0.00 0.00 36.82 37.93 1h7m h ILE 45 CO 0.06 0.17 -0.21 0.11 0.00 0.00 0.00 178.15 178.27 1h7m h LYS 46 N 0.15 -0.38 -0.34 2.37 1.57 -1.19 -1.16 116.57 117.59 1h7m h LYS 46 Ca 0.06 0.03 -0.09 0.00 -1.87 0.00 0.00 60.65 58.78 1h7m h LYS 46 Cb 0.20 0.09 -0.02 0.00 0.08 0.00 0.00 32.23 32.58 1h7m h LYS 46 CO -0.00 -0.25 -0.17 0.93 -0.57 0.00 0.00 179.45 179.38 1h7m h GLU 47 N -0.39 0.63 -0.17 3.15 5.08 -0.96 0.10 114.58 122.02 1h7m h GLU 47 Ca 0.03 -0.22 -0.18 0.00 -1.00 0.00 0.00 59.36 57.99 1h7m h GLU 47 Cb 0.42 -0.05 0.01 0.00 0.50 0.00 0.00 28.75 29.63 1h7m h GLU 47 CO -0.13 0.77 -0.59 -0.44 -1.00 0.00 0.00 179.01 177.62 1h7m h ASP 48 N 0.57 0.81 -0.28 1.42 3.32 -0.73 0.35 116.42 121.88 1h7m h ASP 48 Ca 0.09 -0.60 -0.04 0.00 0.02 0.00 0.00 57.03 56.49 1h7m h ASP 48 Cb 0.62 -0.24 -0.01 0.00 0.22 0.00 0.00 39.33 39.92 1h7m h ASP 48 CO 0.04 1.28 0.00 0.40 -1.72 0.00 0.00 179.24 179.24 1h7m h ILE 49 N 0.39 1.26 -0.82 0.35 2.04 -1.10 -2.70 117.51 116.92 1h7m h ILE 49 Ca -0.03 -0.92 -0.02 0.00 1.00 0.00 0.00 64.86 64.89 1h7m h ILE 49 Cb 1.22 1.30 -0.04 0.00 -0.74 0.00 0.00 36.82 38.56 1h7m h ILE 49 CO 0.13 0.30 0.44 -0.33 0.00 0.00 0.00 178.15 178.68 1h7m h GLU 50 N 0.29 1.15 0.08 2.37 5.08 -0.86 -0.30 114.58 122.40 1h7m h GLU 50 Ca 0.08 -0.14 0.02 0.00 -1.00 0.00 0.00 59.36 58.32 1h7m h GLU 50 Cb 0.42 -0.22 -0.05 0.00 0.50 0.00 0.00 28.75 29.40 1h7m h GLU 50 CO 0.01 0.86 -0.44 -0.92 -1.00 0.00 0.00 179.01 177.53 1h7m h TYR 51 N 1.15 -1.23 -0.02 4.33 3.20 -0.69 -0.19 116.97 123.52 1h7m h TYR 51 Ca 0.29 0.03 -0.24 0.00 3.14 0.00 0.00 58.73 61.96 1h7m h TYR 51 Cb 0.05 0.53 0.01 0.00 1.54 0.00 0.00 36.73 38.86 1h7m h TYR 51 CO 0.01 -0.52 -0.95 1.88 -1.64 0.00 0.00 178.16 176.94 1h7m h TYR 52 N -0.64 0.77 -0.59 -3.82 0.05 -1.36 -2.97 116.97 108.41 1h7m h TYR 52 Ca 0.03 -0.41 -0.01 0.00 0.05 0.00 0.00 58.73 58.39 1h7m h TYR 52 Cb 0.68 -0.09 -0.03 0.00 1.01 0.00 0.00 36.73 38.30 1h7m h TYR 52 CO -0.40 1.23 0.33 0.00 -1.05 0.00 0.00 178.16 178.27 1h7m h ALA 53 N 0.64 0.75 0.05 3.88 0.00 -1.06 0.07 119.26 123.59 1h7m h ALA 53 Ca -0.09 -0.10 0.00 0.00 0.00 0.00 0.00 54.91 54.73 1h7m h ALA 53 Cb 1.58 -0.23 -0.01 0.00 0.00 0.00 0.00 17.79 19.13 1h7m h ALA 53 CO 0.17 0.26 -0.05 -0.09 0.00 0.00 0.00 179.25 179.55 1h7m h ARG 54 N 0.79 -0.10 -0.66 0.00 2.43 -1.08 0.20 114.38 115.96 1h7m h ARG 54 Ca 0.21 0.01 0.03 0.00 -0.81 0.00 0.00 59.98 59.41 1h7m h ARG 54 Cb 0.04 0.02 -0.04 0.00 -0.42 0.00 0.00 29.97 29.57 1h7m h ARG 54 CO -0.03 -0.07 0.41 -0.07 -1.51 0.00 0.00 179.97 178.70 1h7m h LEU 55 N -0.10 0.67 0.00 3.80 3.38 -1.33 -2.02 115.31 119.70 1h7m h LEU 55 Ca 0.00 0.00 0.00 0.00 0.09 0.00 0.00 57.88 57.98 1h7m h LEU 55 Cb 0.10 -0.14 0.00 0.00 0.09 0.00 0.00 40.66 40.71 1h7m h LEU 55 CO -0.02 0.46 0.00 -1.20 0.09 0.00 0.00 178.44 177.78 1h7m n SER 56 N -4.69 0.00 -1.10 -0.43 7.64 -0.01 -4.93 113.62 110.10 1h7m n SER 56 Ca 0.07 0.07 -0.08 0.00 1.01 0.00 0.00 58.87 59.93 1h7m n SER 56 Cb 0.09 -0.32 0.01 0.00 -1.01 0.00 0.00 64.21 62.97 1h7m n SER 56 CO 0.00 0.00 0.00 0.61 -3.01 0.00 0.00 175.04 172.64 1h7m n GLY 57 N 0.51 0.17 3.37 0.23 0.00 -0.32 -4.91 105.19 104.25 1h7m n GLY 57 Ca 0.09 -0.50 -0.36 0.00 0.00 0.00 0.00 46.02 45.26 1h7m n GLY 57 CO 0.00 0.00 0.00 -0.42 0.00 0.00 0.00 173.32 172.90 1h7m s ILE 58 N -2.61 3.75 0.53 -0.61 1.01 -0.09 -5.03 121.20 118.15 1h7m s ILE 58 Ca 0.07 -0.36 -0.21 0.00 0.00 0.00 0.00 60.65 60.14 1h7m s ILE 58 Cb -0.03 -2.73 -0.05 0.00 0.01 0.00 0.00 42.46 39.66 1h7m s ILE 58 CO 0.08 0.39 1.24 -2.16 0.00 0.00 0.00 174.94 174.50 1h7m s PRO 59 N 1.48 3.33 -0.08 2.79 0.04 -1.26 -4.29 135.00 137.01 1h7m s PRO 59 Ca 0.06 1.95 0.03 0.00 0.04 0.00 0.00 61.00 63.08 1h7m s PRO 59 Cb -0.15 -2.23 -0.02 0.00 0.04 0.00 0.00 34.50 32.15 1h7m s PRO 59 CO -0.00 -0.95 -0.18 0.08 0.04 0.00 0.00 177.00 175.99 1h7m s VAL 60 N -1.47 2.66 -0.12 -0.36 1.01 -1.26 -1.60 120.40 119.26 1h7m s VAL 60 Ca 0.70 -0.84 0.03 0.00 0.00 0.00 0.00 61.98 61.87 1h7m s VAL 60 Cb -0.33 -2.04 -0.00 0.00 0.00 0.00 0.00 36.38 34.00 1h7m s VAL 60 CO 0.39 0.56 -0.21 -0.47 0.00 0.00 0.00 175.10 175.37 1h7m s TYR 61 N -0.14 2.64 -0.36 5.22 6.14 0.68 -4.97 117.35 126.58 1h7m s TYR 61 Ca -0.03 -1.05 -0.26 0.00 0.64 0.00 0.00 57.07 56.37 1h7m s TYR 61 Cb -0.14 -1.77 0.01 0.00 0.42 0.00 0.00 41.96 40.49 1h7m s TYR 61 CO 0.04 -0.44 0.94 -2.00 0.64 0.00 0.00 175.55 174.73 1h7m s GLU 62 N 0.49 3.89 -0.16 4.97 2.12 -1.26 -1.35 118.70 127.40 1h7m s GLU 62 Ca -0.14 0.65 -0.29 0.00 0.36 0.00 0.00 54.97 55.55 1h7m s GLU 62 Cb -0.17 -3.79 -0.01 0.00 0.26 0.00 0.00 34.13 30.42 1h7m s GLU 62 CO 0.05 -0.92 1.16 0.12 -0.54 0.00 0.00 175.26 175.14 1h7m s PHE 63 N 3.46 3.12 -1.31 5.30 5.36 0.35 -4.90 117.98 129.36 1h7m s PHE 63 Ca 0.39 1.24 -0.12 0.00 -0.96 0.00 0.00 56.93 57.48 1h7m s PHE 63 Cb -0.12 -3.39 0.14 0.00 -0.34 0.00 0.00 43.02 39.31 1h7m s PHE 63 CO 0.18 -1.12 1.87 0.39 -1.46 0.00 0.00 175.22 175.07 1h7m n GLU 64 N 6.12 3.40 -3.89 10.12 -0.58 -1.26 -1.63 120.64 132.91 1h7m n GLU 64 Ca 0.12 -3.38 -0.04 0.00 -0.42 0.00 0.00 57.16 53.45 1h7m n GLU 64 Cb 0.46 -3.05 0.02 0.00 -0.57 0.00 0.00 31.44 28.29 1h7m n GLU 64 CO 0.00 0.00 0.00 0.20 -0.48 0.00 0.00 177.13 176.85 1h7m s GLY 65 N 1.87 0.16 0.59 0.62 0.00 -1.26 -4.99 107.32 104.31 1h7m s GLY 65 Ca 0.43 -0.41 -0.00 0.00 0.00 0.00 0.00 44.72 44.73 1h7m s GLY 65 CO -0.01 2.33 0.83 -0.51 0.00 0.00 0.00 173.10 175.74 1h7m s THR 66 N -2.12 2.58 0.36 0.90 -4.23 -1.26 -1.50 115.64 110.37 1h7m s THR 66 Ca 0.22 -0.58 0.12 0.00 -1.18 0.00 0.00 61.69 60.27 1h7m s THR 66 Cb -0.03 -3.00 0.09 0.00 1.34 0.00 0.00 72.50 70.90 1h7m s THR 66 CO 0.06 0.00 1.82 0.28 -0.54 0.00 0.00 174.62 176.24 1h7m h SER 67 N -0.08 0.05 -0.27 3.99 0.02 -1.89 0.07 113.55 115.43 1h7m h SER 67 Ca -0.43 -0.02 -0.01 0.00 -0.84 0.00 0.00 61.79 60.50 1h7m h SER 67 Cb 1.30 -0.01 -0.01 0.00 0.14 0.00 0.00 62.40 63.82 1h7m h SER 67 CO 0.54 0.40 0.13 0.58 -1.14 0.00 0.00 176.83 177.34 1h7m h VAL 68 N 0.04 1.16 -0.81 2.27 2.07 -1.90 -0.59 116.25 118.49 1h7m h VAL 68 Ca 0.00 -0.45 -0.03 0.00 0.82 0.00 0.00 66.70 67.04 1h7m h VAL 68 Cb 0.65 0.95 -0.04 0.00 -1.52 0.00 0.00 31.29 31.34 1h7m h VAL 68 CO 0.05 0.16 0.39 -0.33 0.02 0.00 0.00 177.57 177.86 1h7m h GLU 69 N 0.30 1.15 -0.71 1.57 5.08 -1.76 -2.07 114.58 118.15 1h7m h GLU 69 Ca 0.09 -0.16 -0.06 0.00 -1.00 0.00 0.00 59.36 58.23 1h7m h GLU 69 Cb 0.13 -0.21 -0.03 0.00 0.50 0.00 0.00 28.75 29.14 1h7m h GLU 69 CO -0.01 0.88 0.19 1.25 -1.00 0.00 0.00 179.01 180.33 1h7m h LEU 70 N 1.14 1.04 -0.65 1.33 5.85 -0.91 -1.00 115.31 122.11 1h7m h LEU 70 Ca 0.28 -0.21 -0.04 0.00 0.84 0.00 0.00 57.88 58.75 1h7m h LEU 70 Cb 0.11 -0.27 -0.03 0.00 0.37 0.00 0.00 40.66 40.83 1h7m h LEU 70 CO -0.04 0.99 0.26 1.23 -0.34 0.00 0.00 178.44 180.54 1h7m h GLY 71 N 1.09 1.04 1.36 3.75 0.00 -0.66 -2.45 103.07 107.20 1h7m h GLY 71 Ca 0.23 -0.57 -0.07 0.00 0.00 0.00 0.00 47.33 46.92 1h7m h GLY 71 CO -0.00 0.53 -0.00 -0.84 0.00 0.00 0.00 176.54 176.23 1h7m h THR 72 N 0.92 1.24 -0.81 4.70 2.02 -0.89 0.19 112.91 120.27 1h7m h THR 72 Ca 0.22 -1.00 -0.03 0.00 0.77 0.00 0.00 66.41 66.37 1h7m h THR 72 Cb 0.20 0.89 -0.04 0.00 -1.74 0.00 0.00 68.15 67.46 1h7m h THR 72 CO -0.02 0.35 0.40 0.25 0.37 0.00 0.00 175.52 176.87 1h7m h LEU 73 N 0.73 1.05 -1.43 2.58 5.85 -1.00 -2.40 115.31 120.69 1h7m h LEU 73 Ca 0.14 -0.12 0.00 0.00 0.84 0.00 0.00 57.88 58.74 1h7m h LEU 73 Cb 0.45 -0.27 0.00 0.00 0.37 0.00 0.00 40.66 41.21 1h7m h LEU 73 CO 0.02 0.88 0.00 0.18 -0.34 0.00 0.00 178.44 179.18 1h7m n LEU 74 N -4.31 2.07 -1.42 2.25 4.77 -0.53 -4.87 117.00 114.95 1h7m n LEU 74 Ca 0.08 -1.04 -0.18 0.00 -0.03 0.00 0.00 56.01 54.84 1h7m n LEU 74 Cb 0.13 -0.34 -0.08 0.00 -2.33 0.00 0.00 43.42 40.81 1h7m n LEU 74 CO 0.39 0.40 -0.18 0.61 -1.33 0.00 0.00 177.39 177.29 1h7m n GLY 75 N 0.70 1.70 3.80 -0.72 0.00 -0.78 -5.00 105.19 104.89 1h7m n GLY 75 Ca 0.10 -0.15 -0.34 0.00 0.00 0.00 0.00 46.02 45.64 1h7m n GLY 75 CO 0.00 0.00 0.00 0.50 0.00 0.00 0.00 173.32 173.82 1h7m s ARG 76 N -3.60 3.16 0.47 1.61 3.00 0.56 -4.98 118.95 119.18 1h7m s ARG 76 Ca 0.00 -0.39 0.27 0.00 0.00 0.00 0.00 55.73 55.61 1h7m s ARG 76 Cb 0.00 -2.94 1.08 0.00 0.00 0.00 0.00 34.95 33.09 1h7m s ARG 76 CO 0.00 0.69 1.89 -1.35 0.00 0.00 0.00 175.30 176.52 1h7m h PRO 77 N 4.42 0.00 -6.19 3.54 0.11 -1.95 -3.33 132.00 128.60 1h7m h PRO 77 Ca -0.50 0.00 -0.49 0.00 0.11 0.00 0.00 66.00 65.12 1h7m h PRO 77 Cb 1.19 0.00 -0.03 0.00 0.11 0.00 0.00 31.00 32.27 1h7m h PRO 77 CO 0.61 0.16 -0.49 -3.38 -0.21 0.00 0.00 178.00 174.69 1h7m s HIS 78 N -3.71 3.24 0.78 0.65 -3.43 -1.26 -5.04 115.29 106.52 1h7m s HIS 78 Ca 0.00 -0.08 -0.14 0.00 -0.80 0.00 0.00 55.06 54.04 1h7m s HIS 78 Cb 0.10 -1.47 0.06 0.00 -1.43 0.00 0.00 32.58 29.85 1h7m s HIS 78 CO 0.61 0.49 1.20 0.25 -2.00 0.00 0.00 174.74 175.29 1h7m n THR 79 N -1.27 2.59 -3.78 -5.38 -2.24 -1.26 -4.44 114.28 98.50 1h7m n THR 79 Ca -0.08 -0.27 -0.29 0.00 -2.27 0.00 0.00 64.05 61.14 1h7m n THR 79 Cb 0.58 -1.24 -0.16 0.00 -2.10 0.00 0.00 70.33 67.40 1h7m n THR 79 CO 0.00 0.00 0.00 -0.69 -0.57 0.00 0.00 175.07 173.81 1h7m s VAL 80 N -1.98 0.82 -0.56 2.28 1.01 -0.33 -4.86 120.40 116.79 1h7m s VAL 80 Ca 0.75 -0.89 0.24 0.00 0.00 0.00 0.00 61.98 62.08 1h7m s VAL 80 Cb -0.31 -1.34 0.20 0.00 0.00 0.00 0.00 36.38 34.93 1h7m s VAL 80 CO 0.49 -0.29 1.51 0.77 0.00 0.00 0.00 175.10 177.58 1h7m h SER 81 N 8.15 0.00 -4.67 3.32 4.64 -1.95 -3.41 113.55 119.62 1h7m h SER 81 Ca -0.16 -0.05 -0.01 0.00 -0.47 0.00 0.00 61.79 61.10 1h7m h SER 81 Cb 1.09 0.00 -0.20 0.00 -0.31 0.00 0.00 62.40 62.97 1h7m h SER 81 CO 0.38 0.03 0.32 0.00 -0.87 0.00 0.00 176.83 176.69 1h7m s ALA 82 N -3.19 -1.83 0.07 5.18 0.00 -1.26 -0.90 121.76 119.83 1h7m s ALA 82 Ca 0.07 1.42 -0.07 0.00 0.00 0.00 0.00 51.96 53.38 1h7m s ALA 82 Cb 0.10 -0.27 -0.01 0.00 0.00 0.00 0.00 23.12 22.94 1h7m s ALA 82 CO 0.68 -0.35 0.13 -0.48 0.00 0.00 0.00 175.76 175.74 1h7m s LEU 83 N -1.15 1.69 -0.12 0.00 0.05 0.31 -0.76 118.68 118.69 1h7m s LEU 83 Ca -0.08 -0.66 -0.00 0.00 0.05 0.00 0.00 54.13 53.44 1h7m s LEU 83 Cb -0.00 0.79 -0.02 0.00 -2.05 0.00 0.00 46.19 44.91 1h7m s LEU 83 CO 0.07 -0.64 -0.12 0.00 -0.55 0.00 0.00 176.35 175.10 1h7m s ALA 84 N -3.49 2.66 -0.50 1.48 0.00 0.13 -1.36 121.76 120.67 1h7m s ALA 84 Ca 0.02 -0.89 -0.21 0.00 0.00 0.00 0.00 51.96 50.89 1h7m s ALA 84 Cb 0.04 -1.22 0.04 0.00 0.00 0.00 0.00 23.12 21.98 1h7m s ALA 84 CO -0.09 0.28 0.71 0.08 0.00 0.00 0.00 175.76 176.74 1h7m s VAL 85 N 0.24 4.74 -0.00 0.00 1.01 0.12 -0.99 120.40 125.52 1h7m s VAL 85 Ca -0.08 -0.13 -0.14 0.00 0.00 0.00 0.00 61.98 61.63 1h7m s VAL 85 Cb -0.15 -4.33 -0.34 0.00 0.00 0.00 0.00 36.38 31.56 1h7m s VAL 85 CO 0.05 -0.82 0.86 0.58 0.00 0.00 0.00 175.10 175.76 1h7m h VAL 86 N 5.91 1.13 -3.14 2.92 2.07 -1.11 0.11 116.25 124.14 1h7m h VAL 86 Ca -0.27 -2.62 -0.34 0.00 0.82 0.00 0.00 66.70 64.29 1h7m h VAL 86 Cb 1.09 2.92 -0.37 0.00 -1.52 0.00 0.00 31.29 33.41 1h7m h VAL 86 CO 0.98 0.83 -0.68 -0.62 0.02 0.00 0.00 177.57 178.09 1h7m s ASP 87 N -7.46 1.06 0.29 0.57 -1.08 -0.62 -4.35 116.67 105.08 1h7m s ASP 87 Ca -0.12 0.14 0.24 0.00 -0.52 0.00 0.00 52.55 52.29 1h7m s ASP 87 Cb 0.05 0.08 1.04 0.00 -1.46 0.00 0.00 42.92 42.63 1h7m s ASP 87 CO 0.91 -0.26 1.73 1.55 0.52 0.00 0.00 175.17 179.62 1h7m h PRO 88 N 8.39 0.00 0.00 4.34 0.13 -1.87 0.11 132.00 143.10 1h7m h PRO 88 Ca -0.13 0.00 0.00 0.00 -0.87 0.00 0.00 66.00 65.00 1h7m h PRO 88 Cb 1.12 0.00 0.00 0.00 0.13 0.00 0.00 31.00 32.25 1h7m h PRO 88 CO 0.16 0.00 0.00 0.41 -0.23 0.00 0.00 178.00 178.34 1h7m n GLY 89 N -0.12 2.35 0.11 1.56 0.00 -1.26 -1.53 105.19 106.31 1h7m n GLY 89 Ca 0.02 -0.37 0.14 0.00 0.00 0.00 0.00 46.02 45.80 1h7m n GLY 89 CO 0.00 0.00 0.00 1.18 0.00 0.00 0.00 173.32 174.50 1h7m n GLU 90 N 13.30 0.68 -2.20 1.61 -0.58 -1.26 -4.92 120.64 127.27 1h7m n GLU 90 Ca 0.00 -0.22 -0.28 0.00 -0.42 0.00 0.00 57.16 56.24 1h7m n GLU 90 Cb 0.00 -1.50 0.04 0.00 -0.57 0.00 0.00 31.44 29.41 1h7m n GLU 90 CO 0.00 0.00 0.00 -1.54 -0.48 0.00 0.00 177.13 175.11 1h7m s SER 91 N -2.48 5.55 -0.30 1.62 1.04 -0.58 -4.98 113.70 113.58 1h7m s SER 91 Ca 0.29 0.89 0.09 0.00 0.48 0.00 0.00 55.95 57.69 1h7m s SER 91 Cb 0.20 -1.81 0.68 0.00 0.10 0.00 0.00 66.02 65.19 1h7m s SER 91 CO 0.47 -1.16 1.71 0.54 0.98 0.00 0.00 173.24 175.78 1h7m n ARG 92 N -2.74 3.46 0.19 4.02 1.74 -1.26 -4.73 116.66 117.34 1h7m n ARG 92 Ca 0.05 -2.77 0.15 0.00 -0.77 0.00 0.00 57.85 54.51 1h7m n ARG 92 Cb 0.57 -2.13 0.75 0.00 -1.02 0.00 0.00 32.46 30.63 1h7m n ARG 92 CO 0.00 0.00 0.00 0.97 -1.52 0.00 0.00 177.63 177.08 1h7m h ILE 93 N 2.41 0.69 0.00 0.55 2.10 -1.88 0.41 117.51 121.79 1h7m h ILE 93 Ca 0.25 0.00 0.00 0.00 1.08 0.00 0.00 64.86 66.19 1h7m h ILE 93 Cb 2.21 0.88 0.00 0.00 -1.09 0.00 0.00 36.82 38.82 1h7m h ILE 93 CO 0.69 0.00 0.00 0.18 -1.08 0.00 0.00 178.15 177.94 1h7m n LEU 94 N -4.15 0.70 0.00 2.19 4.77 -1.26 -0.82 117.00 118.42 1h7m n LEU 94 Ca 0.01 0.69 0.07 0.00 -0.03 0.00 0.00 56.01 56.75 1h7m n LEU 94 Cb 0.29 -0.61 0.31 0.00 -2.33 0.00 0.00 43.42 41.08 1h7m n LEU 94 CO 0.31 -0.62 0.73 0.00 -1.33 0.00 0.00 177.39 176.48 1h7m n ALA 95 N -1.79 1.67 -0.32 -1.18 0.00 0.13 -2.72 120.51 116.30 1h7m n ALA 95 Ca 0.02 -0.05 -0.04 0.00 0.00 0.00 0.00 53.44 53.36 1h7m n ALA 95 Cb 0.21 -1.23 0.08 0.00 0.00 0.00 0.00 19.45 18.51 1h7m n ALA 95 CO 0.00 0.00 0.00 -0.07 0.00 0.00 0.00 177.50 177.43 1h7m h LEU 96 N 0.00 1.10 0.00 0.00 3.38 -1.14 -3.51 115.31 115.13 1h7m h LEU 96 Ca 0.00 -0.10 0.00 0.00 0.09 0.00 0.00 57.88 57.87 1h7m h LEU 96 Cb 0.25 -0.28 0.00 0.00 0.09 0.00 0.00 40.66 40.72 1h7m h LEU 96 CO 0.00 0.88 0.00 0.61 0.09 0.00 0.00 178.44 180.02