#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1sh4 n VAL 4 N 0.00 -0.76 0.10 0.00 0.24 -1.26 -4.84 118.33 111.81 1sh4 n VAL 4 Ca 0.00 0.80 -0.18 0.00 -2.04 0.00 0.00 64.34 62.92 1sh4 n VAL 4 Cb 0.00 -1.22 -0.14 0.00 -1.47 0.00 0.00 33.84 31.01 1sh4 n VAL 4 CO 0.00 0.00 0.00 0.50 -2.14 0.00 0.00 176.83 175.19 1sh4 h LYS 5 N -1.39 0.32 -2.07 7.34 1.63 -1.95 -3.51 116.57 116.94 1sh4 h LYS 5 Ca -0.17 -0.54 0.00 0.00 -0.85 0.00 0.00 60.65 59.09 1sh4 h LYS 5 Cb 1.21 0.20 0.00 0.00 -0.60 0.00 0.00 32.23 33.04 1sh4 h LYS 5 CO 0.06 1.24 -0.52 0.66 -3.45 0.00 0.00 179.45 177.45 1sh4 n TYR 6 N -3.55 -2.43 -4.03 1.91 4.01 -1.26 -5.02 117.16 106.80 1sh4 n TYR 6 Ca -0.12 1.30 -0.24 0.00 -0.16 0.00 0.00 57.90 58.68 1sh4 n TYR 6 Cb 1.04 -2.33 -0.17 0.00 -0.31 0.00 0.00 39.34 37.57 1sh4 n TYR 6 CO 0.00 0.00 0.00 0.71 -0.46 0.00 0.00 176.86 177.11 1sh4 s TYR 7 N -3.55 1.17 0.55 -0.72 2.02 -0.05 -4.85 117.35 111.92 1sh4 s TYR 7 Ca 0.00 -0.49 -0.21 0.00 -0.37 0.00 0.00 57.07 56.01 1sh4 s TYR 7 Cb 0.00 -1.01 -0.05 0.00 -0.40 0.00 0.00 41.96 40.50 1sh4 s TYR 7 CO 0.00 -0.38 1.24 0.95 -1.57 0.00 0.00 175.55 175.79 1sh4 s THR 8 N 1.47 2.60 0.33 -0.71 -4.23 -1.26 -3.23 115.64 110.62 1sh4 s THR 8 Ca -0.01 0.42 0.12 0.00 -1.18 0.00 0.00 61.69 61.03 1sh4 s THR 8 Cb -0.13 -3.19 0.36 0.00 1.34 0.00 0.00 72.50 70.87 1sh4 s THR 8 CO -0.04 -0.04 1.61 0.25 -0.54 0.00 0.00 174.62 175.85 1sh4 h LEU 9 N 1.33 0.11 -0.04 4.79 6.46 -1.93 0.31 115.31 126.35 1sh4 h LEU 9 Ca -0.50 0.24 0.03 0.00 -0.12 0.00 0.00 57.88 57.53 1sh4 h LEU 9 Cb 1.29 0.30 -0.06 0.00 -0.73 0.00 0.00 40.66 41.45 1sh4 h LEU 9 CO 0.57 -0.31 -0.43 -0.08 -0.62 0.00 0.00 178.44 177.57 1sh4 h GLU 10 N 0.10 -0.54 0.37 1.25 4.81 -1.96 0.48 114.58 119.10 1sh4 h GLU 10 Ca 0.71 0.04 -0.01 0.00 -0.13 0.00 0.00 59.36 59.97 1sh4 h GLU 10 Cb 1.69 0.12 -0.03 0.00 0.63 0.00 0.00 28.75 31.17 1sh4 h GLU 10 CO -0.76 -0.36 -0.46 0.93 -0.73 0.00 0.00 179.01 177.64 1sh4 h GLU 11 N -0.56 -0.82 -0.92 1.92 5.08 -0.91 -2.64 114.58 115.73 1sh4 h GLU 11 Ca 0.05 0.06 0.23 0.00 -1.00 0.00 0.00 59.36 58.69 1sh4 h GLU 11 Cb 0.65 0.19 -0.12 0.00 0.50 0.00 0.00 28.75 29.96 1sh4 h GLU 11 CO -0.34 -0.55 0.43 0.82 -1.00 0.00 0.00 179.01 178.37 1sh4 h ILE 12 N -0.85 0.48 -0.46 3.13 2.04 -0.43 0.21 117.51 121.62 1sh4 h ILE 12 Ca -0.05 -0.15 0.07 0.00 1.00 0.00 0.00 64.86 65.74 1sh4 h ILE 12 Cb 0.76 0.01 -0.03 0.00 -0.74 0.00 0.00 36.82 36.83 1sh4 h ILE 12 CO -0.10 0.08 0.31 1.56 0.00 0.00 0.00 178.15 180.00 1sh4 h GLN 13 N 0.43 0.32 0.00 2.37 1.08 0.34 -0.55 115.11 119.10 1sh4 h GLN 13 Ca 0.58 -0.02 0.00 0.00 -1.45 0.00 0.00 58.65 57.76 1sh4 h GLN 13 Cb 1.10 -0.07 0.00 0.00 -0.05 0.00 0.00 27.48 28.46 1sh4 h GLN 13 CO -0.52 0.21 0.00 1.63 -0.95 0.00 0.00 178.83 179.20 1sh4 n LYS 14 N -4.47 0.47 -3.86 1.46 5.02 0.72 -4.28 118.16 113.22 1sh4 n LYS 14 Ca 0.06 0.03 -0.32 0.00 -2.02 0.00 0.00 58.31 56.07 1sh4 n LYS 14 Cb 0.29 -1.50 -0.12 0.00 -0.02 0.00 0.00 35.03 33.68 1sh4 n LYS 14 CO 0.00 0.00 0.00 -1.01 -0.52 0.00 0.00 177.40 175.87 1sh4 s HIS 15 N -2.47 3.38 0.00 2.13 3.76 -0.21 -4.89 115.29 117.00 1sh4 s HIS 15 Ca 0.28 -3.10 0.00 0.00 -0.15 0.00 0.00 55.06 52.10 1sh4 s HIS 15 Cb 0.18 -2.92 0.00 0.00 1.11 0.00 0.00 32.58 30.95 1sh4 s HIS 15 CO 0.39 -0.72 0.89 0.27 -0.85 0.00 0.00 174.74 174.72 1sh4 n ASN 16 N 2.86 0.00 -0.26 1.40 6.94 0.06 -0.63 115.26 125.63 1sh4 n ASN 16 Ca 0.10 -1.78 0.00 0.00 -0.02 0.00 0.00 54.58 52.89 1sh4 n ASN 16 Cb 0.34 -0.16 0.00 0.00 -2.36 0.00 0.00 39.78 37.61 1sh4 n ASN 16 CO 0.00 0.00 0.00 -3.20 -1.03 0.00 0.00 177.26 173.03 1sh4 n ASN 17 N 0.00 0.00 -0.32 0.53 2.85 -0.71 -4.77 115.26 112.84 1sh4 n ASN 17 Ca 0.00 -0.26 0.17 0.00 -0.11 0.00 0.00 54.58 54.39 1sh4 n ASN 17 Cb 0.66 0.00 0.35 0.00 1.24 0.00 0.00 39.78 42.02 1sh4 n ASN 17 CO 0.00 0.00 0.00 0.77 -2.11 0.00 0.00 177.26 175.92 1sh4 h SER 18 N 0.00 -0.16 -0.46 1.20 4.64 -2.00 0.39 113.55 117.15 1sh4 h SER 18 Ca 0.00 0.25 0.15 0.00 -0.47 0.00 0.00 61.79 61.72 1sh4 h SER 18 Cb 0.00 0.37 -0.09 0.00 -0.31 0.00 0.00 62.40 62.38 1sh4 h SER 18 CO 0.00 -0.30 0.09 1.17 -0.87 0.00 0.00 176.83 176.92 1sh4 n LYS 19 N -5.36 -0.03 0.00 4.77 0.00 -1.26 -4.71 118.16 111.57 1sh4 n LYS 19 Ca 0.25 0.68 0.00 0.00 0.00 0.00 0.00 58.31 59.24 1sh4 n LYS 19 Cb 0.84 -1.12 0.00 0.00 0.00 0.00 0.00 35.03 34.75 1sh4 n LYS 19 CO 0.00 0.00 0.00 -1.13 0.00 0.00 0.00 177.40 176.27 1sh4 n SER 20 N -4.36 0.00 -4.14 3.14 3.41 0.13 -5.01 113.62 106.79 1sh4 n SER 20 Ca 0.13 0.00 -0.38 0.00 -0.26 0.00 0.00 58.87 58.37 1sh4 n SER 20 Cb 0.44 0.00 -0.10 0.00 -0.26 0.00 0.00 64.21 64.29 1sh4 n SER 20 CO 0.00 0.00 0.00 -0.89 -0.16 0.00 0.00 175.04 173.99 1sh4 s THR 21 N 0.00 3.71 0.46 6.66 2.01 -0.90 -0.76 115.64 126.81 1sh4 s THR 21 Ca 0.00 -2.34 0.05 0.00 0.31 0.00 0.00 61.69 59.72 1sh4 s THR 21 Cb 0.00 -3.46 0.02 0.00 0.01 0.00 0.00 72.50 69.06 1sh4 s THR 21 CO 0.00 -0.79 0.64 0.26 -0.69 0.00 0.00 174.62 174.04 1sh4 s TRP 22 N 0.72 2.86 0.25 4.92 0.52 0.20 -0.59 118.94 127.82 1sh4 s TRP 22 Ca 0.11 -0.23 -0.21 0.00 0.02 0.00 0.00 56.10 55.79 1sh4 s TRP 22 Cb -0.22 -2.49 0.03 0.00 -1.15 0.00 0.00 33.47 29.64 1sh4 s TRP 22 CO -0.03 -0.56 0.69 -0.48 0.02 0.00 0.00 176.95 176.58 1sh4 s LEU 23 N -4.49 -0.30 -0.12 2.99 2.34 2.07 -0.02 118.68 121.16 1sh4 s LEU 23 Ca 0.55 -0.50 0.03 0.00 0.06 0.00 0.00 54.13 54.27 1sh4 s LEU 23 Cb -0.10 2.66 0.00 0.00 -0.56 0.00 0.00 46.19 48.19 1sh4 s LEU 23 CO 0.35 -1.26 -0.22 -0.63 -1.06 0.00 0.00 176.35 173.53 1sh4 s ILE 24 N -3.89 2.22 -0.19 1.48 1.01 -0.97 -0.56 121.20 120.31 1sh4 s ILE 24 Ca 0.09 -0.95 0.01 0.00 0.00 0.00 0.00 60.65 59.80 1sh4 s ILE 24 Cb -0.05 -1.87 0.04 0.00 0.01 0.00 0.00 42.46 40.59 1sh4 s ILE 24 CO 0.03 0.55 -0.09 -0.76 0.00 0.00 0.00 174.94 174.66 1sh4 s LEU 25 N 0.47 2.13 -1.13 2.97 1.43 0.03 -0.90 118.68 123.68 1sh4 s LEU 25 Ca -0.15 -0.83 -0.01 0.00 -1.03 0.00 0.00 54.13 52.12 1sh4 s LEU 25 Cb -0.17 -1.17 -0.01 0.00 0.03 0.00 0.00 46.19 44.87 1sh4 s LEU 25 CO 0.06 -0.15 0.94 1.41 0.23 0.00 0.00 176.35 178.84 1sh4 n HIS 26 N 4.72 -2.11 0.00 0.29 8.25 -1.26 -1.95 115.22 123.17 1sh4 n HIS 26 Ca -0.14 0.89 0.00 0.00 -0.26 0.00 0.00 57.72 58.20 1sh4 n HIS 26 Cb 0.47 -4.85 0.00 0.00 1.12 0.00 0.00 29.99 26.73 1sh4 n HIS 26 CO 0.00 0.00 0.00 0.66 0.64 0.00 0.00 176.34 177.64 1sh4 n TYR 27 N -3.89 0.00 -2.96 4.41 4.01 -1.26 -4.97 117.16 112.50 1sh4 n TYR 27 Ca -0.25 0.00 -0.40 0.00 -0.16 0.00 0.00 57.90 57.09 1sh4 n TYR 27 Cb 0.66 -0.22 -0.05 0.00 -0.31 0.00 0.00 39.34 39.42 1sh4 n TYR 27 CO 0.00 0.00 0.00 0.15 -0.46 0.00 0.00 176.86 176.55 1sh4 s LYS 28 N 0.00 4.53 0.01 -0.72 1.02 -0.82 -0.60 119.74 123.14 1sh4 s LYS 28 Ca 0.00 1.11 -0.11 0.00 0.02 0.00 0.00 55.97 57.00 1sh4 s LYS 28 Cb 0.00 -3.34 -0.05 0.00 -0.52 0.00 0.00 37.83 33.91 1sh4 s LYS 28 CO 0.00 0.33 0.34 0.08 -0.92 0.00 0.00 175.35 175.18 1sh4 s VAL 29 N -0.26 5.17 0.13 3.17 1.01 0.43 -0.79 120.40 129.26 1sh4 s VAL 29 Ca 0.39 0.51 0.11 0.00 0.00 0.00 0.00 61.98 62.99 1sh4 s VAL 29 Cb -0.21 -3.62 -0.04 0.00 0.00 0.00 0.00 36.38 32.51 1sh4 s VAL 29 CO 0.24 0.46 -0.26 -0.31 0.00 0.00 0.00 175.10 175.23 1sh4 s TYR 30 N -1.20 2.33 -0.19 5.22 2.02 0.28 -0.62 117.35 125.18 1sh4 s TYR 30 Ca 0.26 -0.37 -0.03 0.00 -0.37 0.00 0.00 57.07 56.56 1sh4 s TYR 30 Cb -0.15 -1.26 0.06 0.00 -0.40 0.00 0.00 41.96 40.21 1sh4 s TYR 30 CO 0.14 0.34 0.04 0.34 -1.57 0.00 0.00 175.55 174.84 1sh4 s ASP 31 N -2.06 2.88 -0.04 2.29 -1.08 0.04 -2.25 116.67 116.46 1sh4 s ASP 31 Ca 0.14 -0.82 0.06 0.00 -0.52 0.00 0.00 52.55 51.41 1sh4 s ASP 31 Cb -0.10 -0.56 0.09 0.00 -1.46 0.00 0.00 42.92 40.88 1sh4 s ASP 31 CO 0.06 -0.31 1.04 0.18 0.52 0.00 0.00 175.17 176.66 1sh4 n LEU 32 N 5.07 2.06 -0.16 -1.34 4.77 0.24 -4.81 117.00 122.84 1sh4 n LEU 32 Ca -0.09 -2.29 0.27 0.00 -0.03 0.00 0.00 56.01 53.87 1sh4 n LEU 32 Cb 0.47 -0.13 0.48 0.00 -2.33 0.00 0.00 43.42 41.92 1sh4 n LEU 32 CO 0.13 0.55 1.24 0.74 -1.33 0.00 0.00 177.39 178.72 1sh4 h THR 33 N 0.09 0.06 0.00 -5.08 2.02 -1.91 0.40 112.91 108.49 1sh4 h THR 33 Ca 0.00 0.00 -0.38 0.00 0.77 0.00 0.00 66.41 66.80 1sh4 h THR 33 Cb 0.66 0.11 -0.07 0.00 -1.74 0.00 0.00 68.15 67.12 1sh4 h THR 33 CO 0.00 0.00 -2.45 0.29 0.37 0.00 0.00 175.52 173.73 1sh4 n LYS 34 N -3.31 0.66 -0.08 6.66 5.02 -1.26 -4.41 118.16 121.44 1sh4 n LYS 34 Ca 0.20 0.10 0.16 0.00 -2.02 0.00 0.00 58.31 56.75 1sh4 n LYS 34 Cb 1.38 -1.52 0.56 0.00 -0.02 0.00 0.00 35.03 35.43 1sh4 n LYS 34 CO 0.00 0.00 0.00 0.35 -0.52 0.00 0.00 177.40 177.23 1sh4 h PHE 35 N 0.00 0.31 -0.57 2.13 3.57 -0.59 0.13 116.94 121.92 1sh4 h PHE 35 Ca -0.57 0.01 0.11 0.00 3.53 0.00 0.00 57.97 61.05 1sh4 h PHE 35 Cb 2.01 -0.10 -0.11 0.00 2.79 0.00 0.00 35.95 40.55 1sh4 h PHE 35 CO 0.02 0.13 -0.15 1.28 -2.23 0.00 0.00 178.31 177.36 1sh4 n LEU 36 N -4.45 -0.23 0.23 0.59 4.77 -0.78 -0.20 117.00 116.94 1sh4 n LEU 36 Ca 0.11 0.99 0.06 0.00 -0.03 0.00 0.00 56.01 57.15 1sh4 n LEU 36 Cb 0.50 -0.29 0.53 0.00 -2.33 0.00 0.00 43.42 41.84 1sh4 n LEU 36 CO 0.34 -0.94 0.90 -0.33 -1.33 0.00 0.00 177.39 176.03 1sh4 h GLU 37 N 0.00 0.00 0.00 3.23 5.08 -1.00 -3.18 114.58 118.71 1sh4 h GLU 37 Ca 0.26 0.00 -0.34 0.00 -1.00 0.00 0.00 59.36 58.28 1sh4 h GLU 37 Cb 0.41 0.00 -0.06 0.00 0.50 0.00 0.00 28.75 29.60 1sh4 h GLU 37 CO -0.59 0.19 -2.20 -1.91 -1.00 0.00 0.00 179.01 173.50 1sh4 n GLU 38 N -4.17 0.49 -1.70 2.33 2.13 0.73 -5.02 120.64 115.42 1sh4 n GLU 38 Ca -0.02 0.17 -0.55 0.00 0.66 0.00 0.00 57.16 57.41 1sh4 n GLU 38 Cb 0.26 -1.34 -0.07 0.00 0.27 0.00 0.00 31.44 30.57 1sh4 n GLU 38 CO 0.00 0.00 0.00 1.58 -0.41 0.00 0.00 177.13 178.30 1sh4 n HIS 39 N -3.60 2.06 0.23 4.31 -0.00 0.32 -4.89 115.22 113.65 1sh4 n HIS 39 Ca -0.40 0.45 0.06 0.00 0.46 0.00 0.00 57.72 58.29 1sh4 n HIS 39 Cb 0.84 -2.48 0.53 0.00 -0.12 0.00 0.00 29.99 28.76 1sh4 n HIS 39 CO 0.00 0.00 0.00 -1.00 0.46 0.00 0.00 176.34 175.80 1sh4 h PRO 40 N 7.30 0.00 0.00 1.57 0.13 -1.94 0.11 132.00 139.17 1sh4 h PRO 40 Ca -0.47 0.00 0.00 0.00 -0.87 0.00 0.00 66.00 64.66 1sh4 h PRO 40 Cb 1.31 0.00 0.00 0.00 0.13 0.00 0.00 31.00 32.44 1sh4 h PRO 40 CO 0.94 0.19 0.00 0.78 -0.23 0.00 0.00 178.00 179.68 1sh4 h GLY 41 N 0.63 0.00 0.00 1.56 0.00 -1.99 -3.48 103.07 99.79 1sh4 h GLY 41 Ca -0.00 0.00 0.00 0.00 0.00 0.00 0.00 47.33 47.33 1sh4 h GLY 41 CO 0.02 0.00 0.00 0.61 0.00 0.00 0.00 176.54 177.17 1sh4 n GLY 42 N -1.08 2.47 0.12 4.60 0.00 0.39 -4.50 105.19 107.19 1sh4 n GLY 42 Ca -0.03 -1.89 -0.13 0.00 0.00 0.00 0.00 46.02 43.97 1sh4 n GLY 42 CO 0.00 0.00 0.00 1.05 0.00 0.00 0.00 173.32 174.37 1sh4 h GLU 43 N 0.00 0.28 -0.09 1.61 9.09 -1.75 -3.23 114.58 120.50 1sh4 h GLU 43 Ca 0.00 -0.16 -0.07 0.00 0.05 0.00 0.00 59.36 59.18 1sh4 h GLU 43 Cb 0.00 0.01 -0.01 0.00 -1.65 0.00 0.00 28.75 27.10 1sh4 h GLU 43 CO 0.00 0.71 -0.29 0.93 0.05 0.00 0.00 179.01 180.41 1sh4 h GLU 44 N -0.12 0.16 0.00 1.06 4.39 -1.89 0.20 114.58 118.37 1sh4 h GLU 44 Ca 0.02 -0.05 -0.09 0.00 0.34 0.00 0.00 59.36 59.57 1sh4 h GLU 44 Cb 0.66 -0.01 -0.01 0.00 -0.10 0.00 0.00 28.75 29.29 1sh4 h GLU 44 CO 0.03 0.43 -0.45 1.25 -1.16 0.00 0.00 179.01 179.12 1sh4 h HIS 45 N 0.14 0.00 -0.14 4.33 2.76 -1.79 0.34 115.15 120.79 1sh4 h HIS 45 Ca 0.02 0.00 -0.20 0.00 -2.20 0.00 0.00 60.37 57.99 1sh4 h HIS 45 Cb 0.58 0.00 0.00 0.00 1.55 0.00 0.00 27.41 29.55 1sh4 h HIS 45 CO 0.01 0.45 -0.73 -0.07 -1.30 0.00 0.00 177.93 176.29 1sh4 h LEU 46 N 0.00 0.75 -0.27 0.26 3.38 -0.81 -2.89 115.31 115.73 1sh4 h LEU 46 Ca -0.00 -0.47 -0.08 0.00 0.09 0.00 0.00 57.88 57.41 1sh4 h LEU 46 Cb 0.96 -0.22 -0.01 0.00 0.09 0.00 0.00 40.66 41.48 1sh4 h LEU 46 CO 0.06 1.24 -0.17 -0.09 0.09 0.00 0.00 178.44 179.58 1sh4 h ARG 47 N 0.44 0.58 -0.72 1.13 2.43 -0.31 0.28 114.38 118.21 1sh4 h ARG 47 Ca -0.03 -0.27 0.16 0.00 -0.81 0.00 0.00 59.98 59.02 1sh4 h ARG 47 Cb 1.33 -0.01 -0.13 0.00 -0.42 0.00 0.00 29.97 30.74 1sh4 h ARG 47 CO 0.14 0.85 -0.04 1.49 -1.51 0.00 0.00 179.97 180.89 1sh4 h GLU 48 N 0.31 0.07 -0.16 0.20 4.22 -0.43 -2.07 114.58 116.72 1sh4 h GLU 48 Ca 0.05 -0.00 -0.19 0.00 0.08 0.00 0.00 59.36 59.30 1sh4 h GLU 48 Cb 0.69 -0.02 0.01 0.00 0.50 0.00 0.00 28.75 29.93 1sh4 h GLU 48 CO 0.05 0.05 -0.63 1.96 -2.18 0.00 0.00 179.01 178.26 1sh4 h GLN 49 N 0.08 0.71 -6.60 1.92 1.08 -1.26 -3.48 115.11 107.55 1sh4 h GLN 49 Ca 0.38 -0.55 -0.56 0.00 -1.45 0.00 0.00 58.65 56.47 1sh4 h GLN 49 Cb 0.64 0.10 0.19 0.00 -0.05 0.00 0.00 27.48 28.37 1sh4 h GLN 49 CO -0.66 1.16 -0.51 0.00 -0.95 0.00 0.00 178.83 177.87 1sh4 n ALA 50 N -2.58 -1.85 0.00 3.87 0.00 0.95 -4.09 120.51 116.81 1sh4 n ALA 50 Ca -0.07 -0.28 0.00 0.00 0.00 0.00 0.00 53.44 53.09 1sh4 n ALA 50 Cb 0.67 -1.80 0.00 0.00 0.00 0.00 0.00 19.45 18.32 1sh4 n ALA 50 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.50 177.91 1sh4 n GLY 51 N 1.76 0.67 0.00 0.00 0.00 0.98 -4.83 105.19 103.77 1sh4 n GLY 51 Ca 0.09 0.00 0.00 0.00 0.00 0.00 0.00 46.02 46.11 1sh4 n GLY 51 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 1sh4 n GLY 52 N -1.84 0.01 0.00 -0.02 0.00 -1.26 -3.54 105.19 98.53 1sh4 n GLY 52 Ca 0.00 -1.66 0.00 0.00 0.00 0.00 0.00 46.02 44.36 1sh4 n GLY 52 CO 0.00 0.00 0.00 1.34 0.00 0.00 0.00 173.32 174.66 1sh4 n ASP 53 N 3.00 0.00 -0.97 1.61 2.03 -1.24 -3.45 116.55 117.53 1sh4 n ASP 53 Ca 0.00 0.00 0.01 0.00 0.52 0.00 0.00 54.79 55.32 1sh4 n ASP 53 Cb 0.00 0.00 0.01 0.00 -0.72 0.00 0.00 41.12 40.41 1sh4 n ASP 53 CO 0.00 0.00 0.00 0.00 -1.92 0.00 0.00 177.20 175.28 1sh4 n ALA 54 N 0.00 2.24 0.13 -1.67 0.00 -0.08 -4.84 120.51 116.29 1sh4 n ALA 54 Ca 0.00 -1.55 -0.13 0.00 0.00 0.00 0.00 53.44 51.76 1sh4 n ALA 54 Cb 0.00 -0.58 -0.08 0.00 0.00 0.00 0.00 19.45 18.79 1sh4 n ALA 54 CO 0.00 0.00 0.00 1.15 0.00 0.00 0.00 177.50 178.65 1sh4 h THR 55 N 6.82 0.81 -0.03 0.00 2.02 -1.88 0.28 112.91 120.93 1sh4 h THR 55 Ca -0.13 -0.56 0.01 0.00 0.77 0.00 0.00 66.41 66.50 1sh4 h THR 55 Cb 1.61 1.12 -0.02 0.00 -1.74 0.00 0.00 68.15 69.12 1sh4 h THR 55 CO 0.03 0.12 -0.05 -0.08 0.37 0.00 0.00 175.52 175.91 1sh4 h GLU 56 N -0.63 -0.08 -0.57 6.66 4.81 -1.92 -2.27 114.58 120.59 1sh4 h GLU 56 Ca -0.03 0.01 0.10 0.00 -0.13 0.00 0.00 59.36 59.30 1sh4 h GLU 56 Cb 0.45 0.02 -0.08 0.00 0.63 0.00 0.00 28.75 29.77 1sh4 h GLU 56 CO 0.06 -0.05 0.15 -0.91 -0.73 0.00 0.00 179.01 177.52 1sh4 h ASN 57 N -0.08 0.07 -0.21 1.04 4.21 -1.90 0.22 115.58 118.92 1sh4 h ASN 57 Ca 0.03 0.09 -0.03 0.00 1.21 0.00 0.00 56.30 57.61 1sh4 h ASN 57 Cb 0.13 0.11 -0.02 0.00 -1.12 0.00 0.00 38.32 37.42 1sh4 h ASN 57 CO -0.08 0.05 0.06 0.15 -1.29 0.00 0.00 177.43 176.32 1sh4 h PHE 58 N 0.30 0.42 0.09 1.19 3.57 -0.22 -2.75 116.94 119.53 1sh4 h PHE 58 Ca 0.29 -0.02 -0.37 0.00 3.53 0.00 0.00 57.97 61.40 1sh4 h PHE 58 Cb 0.39 -0.13 -0.03 0.00 2.79 0.00 0.00 35.95 38.97 1sh4 h PHE 58 CO -0.21 0.39 -2.14 -1.91 -2.23 0.00 0.00 178.31 172.21 1sh4 n GLU 59 N -4.36 0.73 0.08 1.11 4.07 -0.63 0.42 120.64 122.06 1sh4 n GLU 59 Ca 0.01 0.23 -0.12 0.00 -0.06 0.00 0.00 57.16 57.22 1sh4 n GLU 59 Cb 0.18 -1.65 -0.05 0.00 -0.06 0.00 0.00 31.44 29.85 1sh4 n GLU 59 CO 0.00 0.00 0.00 0.22 -0.06 0.00 0.00 177.13 177.29 1sh4 h ASP 60 N 0.05 -0.75 0.64 4.31 3.58 -0.68 -2.02 116.42 121.56 1sh4 h ASP 60 Ca -0.47 0.10 -0.03 0.00 0.42 0.00 0.00 57.03 57.05 1sh4 h ASP 60 Cb 2.00 0.30 0.01 0.00 1.72 0.00 0.00 39.33 43.35 1sh4 h ASP 60 CO 0.04 -0.33 -0.31 0.58 -2.88 0.00 0.00 179.24 176.33 1sh4 h VAL 61 N -0.43 0.35 -1.33 2.25 2.07 -1.65 -3.50 116.25 114.02 1sh4 h VAL 61 Ca 0.05 -0.07 0.00 0.00 0.82 0.00 0.00 66.70 67.50 1sh4 h VAL 61 Cb 0.48 0.37 0.00 0.00 -1.52 0.00 0.00 31.29 30.63 1sh4 h VAL 61 CO -0.19 0.01 -0.33 0.61 0.02 0.00 0.00 177.57 177.68 1sh4 n GLY 62 N -1.34 -3.44 0.00 2.17 0.00 0.17 -5.09 105.19 97.66 1sh4 n GLY 62 Ca -0.13 -1.06 0.00 0.00 0.00 0.00 0.00 46.02 44.83 1sh4 n GLY 62 CO 0.00 0.00 0.00 1.42 0.00 0.00 0.00 173.32 174.74 1sh4 n HIS 63 N -1.34 0.00 0.00 1.61 8.25 -1.25 -4.91 115.22 117.58 1sh4 n HIS 63 Ca 0.00 0.00 0.00 0.00 -0.26 0.00 0.00 57.72 57.46 1sh4 n HIS 63 Cb 0.07 0.00 0.00 0.00 1.12 0.00 0.00 29.99 31.18 1sh4 n HIS 63 CO 0.00 0.00 0.00 0.43 0.64 0.00 0.00 176.34 177.41 1sh4 n SER 64 N 0.00 0.00 -0.16 0.41 7.64 -1.26 0.53 113.62 120.78 1sh4 n SER 64 Ca 0.00 0.00 -0.04 0.00 1.01 0.00 0.00 58.87 59.84 1sh4 n SER 64 Cb 0.00 0.00 0.02 0.00 -1.01 0.00 0.00 64.21 63.22 1sh4 n SER 64 CO 0.00 0.00 0.00 0.71 -3.01 0.00 0.00 175.04 172.74 1sh4 h THR 65 N 0.00 0.33 -0.78 0.44 1.35 -2.01 -0.47 112.91 111.77 1sh4 h THR 65 Ca 0.00 0.00 0.14 0.00 -0.55 0.00 0.00 66.41 66.00 1sh4 h THR 65 Cb 0.00 0.33 -0.14 0.00 -1.73 0.00 0.00 68.15 66.61 1sh4 h THR 65 CO 0.00 0.00 -0.25 -0.67 -0.25 0.00 0.00 175.52 174.35 1sh4 n ASP 66 N -5.41 -0.39 -0.07 5.36 -0.08 -1.26 -0.23 116.55 114.47 1sh4 n ASP 66 Ca 0.04 1.36 -0.14 0.00 -1.51 0.00 0.00 54.79 54.54 1sh4 n ASP 66 Cb 0.32 -0.36 -0.06 0.00 2.34 0.00 0.00 41.12 43.36 1sh4 n ASP 66 CO 0.00 0.00 0.00 0.00 0.12 0.00 0.00 177.20 177.32 1sh4 h ALA 67 N 1.33 0.33 -0.45 -1.67 0.00 -1.55 0.22 119.26 117.47 1sh4 h ALA 67 Ca 0.33 -0.39 0.04 0.00 0.00 0.00 0.00 54.91 54.88 1sh4 h ALA 67 Cb 0.52 -0.07 -0.04 0.00 0.00 0.00 0.00 17.79 18.21 1sh4 h ALA 67 CO -0.79 0.32 0.22 0.00 0.00 0.00 0.00 179.25 179.00 1sh4 h ARG 68 N 0.26 0.43 -0.35 0.00 -0.00 -0.21 0.41 114.38 114.92 1sh4 h ARG 68 Ca 0.03 -0.03 -0.00 0.00 -0.50 0.00 0.00 59.98 59.48 1sh4 h ARG 68 Cb 0.84 -0.10 -0.02 0.00 0.00 0.00 0.00 29.97 30.69 1sh4 h ARG 68 CO 0.06 0.28 0.22 0.93 0.00 0.00 0.00 179.97 181.47 1sh4 h GLU 69 N 0.44 0.47 -0.63 0.04 4.39 -0.49 -2.11 114.58 116.69 1sh4 h GLU 69 Ca 0.20 -0.04 0.12 0.00 0.34 0.00 0.00 59.36 59.98 1sh4 h GLU 69 Cb 0.11 -0.10 -0.09 0.00 -0.10 0.00 0.00 28.75 28.57 1sh4 h GLU 69 CO -0.15 0.34 0.15 1.25 -1.16 0.00 0.00 179.01 179.45 1sh4 h LEU 70 N 0.46 0.04 -2.87 1.33 5.85 -0.20 -2.90 115.31 117.03 1sh4 h LEU 70 Ca 0.13 0.11 -0.00 0.00 0.84 0.00 0.00 57.88 58.96 1sh4 h LEU 70 Cb -0.01 0.14 -0.00 0.00 0.37 0.00 0.00 40.66 41.16 1sh4 h LEU 70 CO -0.03 0.02 -0.00 0.77 -0.34 0.00 0.00 178.44 178.87 1sh4 h SER 71 N 0.29 0.00 -0.89 1.25 4.64 -0.20 0.27 113.55 118.91 1sh4 h SER 71 Ca 0.33 0.00 0.19 0.00 -0.47 0.00 0.00 61.79 61.84 1sh4 h SER 71 Cb 0.50 0.00 -0.11 0.00 -0.31 0.00 0.00 62.40 62.48 1sh4 h SER 71 CO -0.41 0.00 0.44 0.11 -0.87 0.00 0.00 176.83 176.11 1sh4 h LYS 72 N 0.00 0.51 0.00 4.77 1.57 -1.56 0.12 116.57 121.98 1sh4 h LYS 72 Ca -0.00 -0.03 0.00 0.00 -1.87 0.00 0.00 60.65 58.75 1sh4 h LYS 72 Cb 0.03 -0.12 0.00 0.00 0.08 0.00 0.00 32.23 32.22 1sh4 h LYS 72 CO 0.00 0.34 0.00 -2.37 -0.57 0.00 0.00 179.45 176.85 1sh4 n THR 73 N -4.94 0.66 0.05 -0.16 5.66 0.97 -3.34 114.28 113.18 1sh4 n THR 73 Ca 0.21 0.16 0.06 0.00 -3.05 0.00 0.00 64.05 61.43 1sh4 n THR 73 Cb 0.57 -0.84 -0.10 0.00 -1.55 0.00 0.00 70.33 68.42 1sh4 n THR 73 CO 0.00 0.00 0.00 0.49 -3.05 0.00 0.00 175.07 172.51 1sh4 n PHE 74 N -1.48 0.00 -1.72 1.09 3.72 0.25 -5.01 117.46 114.30 1sh4 n PHE 74 Ca 0.05 0.00 -0.32 0.00 -0.05 0.00 0.00 57.45 57.13 1sh4 n PHE 74 Cb 0.22 -0.26 0.04 0.00 -0.94 0.00 0.00 39.48 38.54 1sh4 n PHE 74 CO 0.00 0.00 0.00 0.42 -0.05 0.00 0.00 176.76 177.13 1sh4 s ILE 75 N -2.81 3.58 0.00 4.37 1.01 -0.17 -0.78 121.20 126.40 1sh4 s ILE 75 Ca -0.04 0.65 0.00 0.00 0.00 0.00 0.00 60.65 61.27 1sh4 s ILE 75 Cb 0.08 -3.21 0.00 0.00 0.01 0.00 0.00 42.46 39.35 1sh4 s ILE 75 CO 0.53 -0.53 0.00 2.30 0.00 0.00 0.00 174.94 177.23 1sh4 n ILE 76 N -2.63 0.00 0.00 2.92 -5.35 0.21 -4.77 119.36 109.74 1sh4 n ILE 76 Ca 0.09 0.00 0.00 0.00 -0.27 0.00 0.00 62.75 62.57 1sh4 n ILE 76 Cb 0.53 -0.74 0.00 0.00 -1.74 0.00 0.00 39.64 37.69 1sh4 n ILE 76 CO 0.00 0.00 0.00 0.61 -1.76 0.00 0.00 176.55 175.40 1sh4 n GLY 77 N 2.80 -0.48 3.27 3.28 0.00 -1.10 -4.73 105.19 108.22 1sh4 n GLY 77 Ca 0.00 0.35 -0.15 0.00 0.00 0.00 0.00 46.02 46.23 1sh4 n GLY 77 CO 0.00 0.00 0.00 -0.54 0.00 0.00 0.00 173.32 172.78 1sh4 s GLU 78 N 0.00 1.13 0.00 1.61 0.41 -1.26 -0.43 118.70 120.17 1sh4 s GLU 78 Ca 0.00 -1.52 0.00 0.00 -0.41 0.00 0.00 54.97 53.04 1sh4 s GLU 78 Cb 0.00 -0.59 0.00 0.00 -1.78 0.00 0.00 34.13 31.76 1sh4 s GLU 78 CO 0.00 0.01 0.39 1.47 -0.49 0.00 0.00 175.26 176.64 1sh4 n LEU 79 N -0.26 0.45 -1.11 1.80 -0.00 0.23 -0.87 117.00 117.24 1sh4 n LEU 79 Ca -0.09 -0.23 0.00 0.00 -0.00 0.00 0.00 56.01 55.70 1sh4 n LEU 79 Cb 0.62 -0.23 0.00 0.00 -0.00 0.00 0.00 43.42 43.81 1sh4 n LEU 79 CO 0.33 0.11 -0.34 1.57 -0.00 0.00 0.00 177.39 179.06 1sh4 n HIS 80 N 0.01 -3.05 0.28 1.47 -0.00 -1.20 -4.16 115.22 108.57 1sh4 n HIS 80 Ca 0.00 1.65 0.15 0.00 -0.00 0.00 0.00 57.72 59.52 1sh4 n HIS 80 Cb 0.11 -2.71 0.46 0.00 -0.00 0.00 0.00 29.99 27.85 1sh4 n HIS 80 CO 0.00 0.00 0.00 -1.00 -0.00 0.00 0.00 176.34 175.34 1sh4 h PRO 81 N 0.14 0.00 -1.23 1.57 0.13 -1.94 -3.35 132.00 127.31 1sh4 h PRO 81 Ca 0.00 0.00 -0.36 0.00 -0.87 0.00 0.00 66.00 64.77 1sh4 h PRO 81 Cb 0.67 0.00 -0.18 0.00 0.13 0.00 0.00 31.00 31.63 1sh4 h PRO 81 CO 0.00 0.00 0.46 -3.47 -0.23 0.00 0.00 178.00 174.76 1sh4 n ASP 82 N -3.00 5.25 0.00 1.44 2.03 -1.26 -3.32 116.55 117.70 1sh4 n ASP 82 Ca 0.02 -3.10 0.00 0.00 0.52 0.00 0.00 54.79 52.24 1sh4 n ASP 82 Cb 0.40 -0.89 0.00 0.00 -0.72 0.00 0.00 41.12 39.91 1sh4 n ASP 82 CO 0.00 0.00 0.00 0.47 -1.92 0.00 0.00 177.20 175.75 1sh4 n ASP 83 N -0.17 0.00 0.00 1.67 8.00 -1.26 -5.01 116.55 119.79 1sh4 n ASP 83 Ca 0.36 0.00 0.06 0.00 0.71 0.00 0.00 54.79 55.92 1sh4 n ASP 83 Cb 0.86 0.00 0.37 0.00 -0.02 0.00 0.00 41.12 42.33 1sh4 n ASP 83 CO 0.00 0.00 0.00 0.54 -0.39 0.00 0.00 177.20 177.35