#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1sh4 s VAL 4 N 0.00 0.80 -0.45 0.00 -7.23 -1.26 -5.07 120.40 107.19 1sh4 s VAL 4 Ca 0.00 -0.59 -0.19 0.00 -1.81 0.00 0.00 61.98 59.39 1sh4 s VAL 4 Cb 0.00 -0.70 0.03 0.00 0.56 0.00 0.00 36.38 36.27 1sh4 s VAL 4 CO 0.00 0.11 0.57 -0.75 -0.31 0.00 0.00 175.10 174.72 1sh4 s LYS 5 N -0.54 3.17 0.45 4.82 2.20 -1.24 -4.91 119.74 123.68 1sh4 s LYS 5 Ca 0.02 -0.66 -0.24 0.00 -0.36 0.00 0.00 55.97 54.73 1sh4 s LYS 5 Cb -0.05 -4.00 -0.07 0.00 -1.51 0.00 0.00 37.83 32.20 1sh4 s LYS 5 CO 0.00 -1.02 1.27 0.71 -0.36 0.00 0.00 175.35 175.96 1sh4 s TYR 6 N 2.53 2.72 -0.05 4.03 2.02 -1.26 -1.70 117.35 125.63 1sh4 s TYR 6 Ca 0.17 1.44 0.00 0.00 -0.37 0.00 0.00 57.07 58.31 1sh4 s TYR 6 Cb -0.17 -3.61 0.02 0.00 -0.40 0.00 0.00 41.96 37.81 1sh4 s TYR 6 CO 0.15 -2.09 -0.03 0.71 -1.57 0.00 0.00 175.55 172.72 1sh4 s TYR 7 N -1.36 0.70 0.45 2.71 1.51 0.97 -4.86 117.35 117.48 1sh4 s TYR 7 Ca 0.62 -0.19 -0.23 0.00 -1.01 0.00 0.00 57.07 56.26 1sh4 s TYR 7 Cb -0.36 -0.69 -0.08 0.00 -0.11 0.00 0.00 41.96 40.73 1sh4 s TYR 7 CO 0.44 -0.23 1.16 0.95 -1.11 0.00 0.00 175.55 176.77 1sh4 s THR 8 N 1.20 3.14 0.55 -0.71 -4.23 -1.26 -3.84 115.64 110.50 1sh4 s THR 8 Ca -0.07 0.87 0.29 0.00 -1.18 0.00 0.00 61.69 61.60 1sh4 s THR 8 Cb -0.14 -3.45 0.42 0.00 1.34 0.00 0.00 72.50 70.67 1sh4 s THR 8 CO -0.02 0.00 1.93 0.25 -0.54 0.00 0.00 174.62 176.25 1sh4 h LEU 9 N 2.16 0.00 -0.27 4.79 5.85 -1.95 0.60 115.31 126.49 1sh4 h LEU 9 Ca -0.49 0.00 0.06 0.00 0.84 0.00 0.00 57.88 58.29 1sh4 h LEU 9 Cb 1.24 0.00 -0.08 0.00 0.37 0.00 0.00 40.66 42.20 1sh4 h LEU 9 CO 0.61 0.00 -0.31 -0.08 -0.34 0.00 0.00 178.44 178.31 1sh4 h GLU 10 N 0.00 -0.30 0.54 1.25 4.81 -1.95 0.45 114.58 119.38 1sh4 h GLU 10 Ca 0.29 0.02 -0.03 0.00 -0.13 0.00 0.00 59.36 59.51 1sh4 h GLU 10 Cb 1.26 0.07 0.01 0.00 0.63 0.00 0.00 28.75 30.71 1sh4 h GLU 10 CO -0.00 -0.20 -0.26 1.49 -0.73 0.00 0.00 179.01 179.31 1sh4 h GLU 11 N -0.31 -0.69 -0.86 1.92 4.57 -0.22 -2.52 114.58 116.47 1sh4 h GLU 11 Ca 0.14 0.05 0.18 0.00 -1.18 0.00 0.00 59.36 58.54 1sh4 h GLU 11 Cb 0.53 0.16 -0.11 0.00 -0.16 0.00 0.00 28.75 29.17 1sh4 h GLU 11 CO -0.44 -0.45 0.39 0.82 -1.18 0.00 0.00 179.01 178.15 1sh4 h ILE 12 N -0.75 0.59 0.00 2.32 2.04 -1.01 0.26 117.51 120.96 1sh4 h ILE 12 Ca -0.07 -0.17 -0.01 0.00 1.00 0.00 0.00 64.86 65.61 1sh4 h ILE 12 Cb 0.57 0.07 -0.00 0.00 -0.74 0.00 0.00 36.82 36.71 1sh4 h ILE 12 CO 0.12 0.09 -0.05 1.56 0.00 0.00 0.00 178.15 179.87 1sh4 h GLN 13 N 0.48 0.00 -0.00 2.37 1.08 0.30 -1.02 115.11 118.32 1sh4 h GLN 13 Ca 0.50 0.00 0.00 0.00 -1.45 0.00 0.00 58.65 57.70 1sh4 h GLN 13 Cb 0.85 0.00 0.00 0.00 -0.05 0.00 0.00 27.48 28.28 1sh4 h GLN 13 CO -0.45 0.05 -0.09 1.63 -0.95 0.00 0.00 178.83 179.02 1sh4 n LYS 14 N -3.63 0.60 -3.90 1.46 5.02 0.91 -4.42 118.16 114.20 1sh4 n LYS 14 Ca -0.02 -0.16 -0.29 0.00 -2.02 0.00 0.00 58.31 55.82 1sh4 n LYS 14 Cb 0.15 -1.50 -0.12 0.00 -0.02 0.00 0.00 35.03 33.54 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 -2.51 3.49 -0.32 2.13 3.76 -0.39 -4.88 115.29 116.57 1sh4 s HIS 15 Ca 0.29 -3.28 0.16 0.00 -0.15 0.00 0.00 55.06 52.08 1sh4 s HIS 15 Cb 0.20 -2.77 0.45 0.00 1.11 0.00 0.00 32.58 31.57 1sh4 s HIS 15 CO 0.47 -0.61 1.31 0.27 -0.85 0.00 0.00 174.74 175.34 1sh4 n ASN 16 N 2.29 -0.21 -0.99 1.40 0.23 0.18 -0.57 115.26 117.58 1sh4 n ASN 16 Ca 0.16 -2.24 0.00 0.00 -0.53 0.00 0.00 54.58 51.96 1sh4 n ASN 16 Cb 0.34 0.22 0.00 0.00 -2.08 0.00 0.00 39.78 38.26 1sh4 n ASN 16 CO 0.00 0.00 0.00 -3.20 -0.93 0.00 0.00 177.26 173.13 1sh4 n ASN 17 N -0.94 0.00 -0.04 0.53 2.85 0.04 -4.90 115.26 112.80 1sh4 n ASN 17 Ca -0.05 -0.99 0.24 0.00 -0.11 0.00 0.00 54.58 53.68 1sh4 n ASN 17 Cb 0.84 0.00 0.69 0.00 1.24 0.00 0.00 39.78 42.56 1sh4 n ASN 17 CO 0.00 0.00 0.00 0.28 -2.11 0.00 0.00 177.26 175.43 1sh4 h SER 18 N 0.00 0.00 -0.65 1.20 0.02 -2.00 0.14 113.55 112.26 1sh4 h SER 18 Ca 0.00 0.00 0.06 0.00 -0.84 0.00 0.00 61.79 61.01 1sh4 h SER 18 Cb 0.00 0.00 -0.08 0.00 0.14 0.00 0.00 62.40 62.46 1sh4 h SER 18 CO 0.00 0.00 -0.37 1.17 -1.14 0.00 0.00 176.83 176.49 1sh4 n LYS 19 N -3.73 -0.27 0.00 3.45 3.00 -1.26 -4.80 118.16 114.54 1sh4 n LYS 19 Ca 0.13 0.98 0.00 0.00 -0.00 0.00 0.00 58.31 59.42 1sh4 n LYS 19 Cb 0.89 -1.44 0.00 0.00 0.00 0.00 0.00 35.03 34.48 1sh4 n LYS 19 CO 0.00 0.00 0.00 0.43 0.00 0.00 0.00 177.40 177.83 1sh4 n SER 20 N -4.82 0.00 -3.98 3.14 7.64 0.48 -5.05 113.62 111.03 1sh4 n SER 20 Ca 0.02 0.00 -0.31 0.00 1.01 0.00 0.00 58.87 59.59 1sh4 n SER 20 Cb 0.18 0.00 -0.14 0.00 -1.01 0.00 0.00 64.21 63.23 1sh4 n SER 20 CO 0.00 0.00 0.00 -0.89 -3.01 0.00 0.00 175.04 171.14 1sh4 s THR 21 N -0.39 2.50 0.70 0.44 2.01 -1.18 -0.65 115.64 119.07 1sh4 s THR 21 Ca 0.00 -2.95 -0.09 0.00 0.31 0.00 0.00 61.69 58.96 1sh4 s THR 21 Cb 0.00 -2.77 0.04 0.00 0.01 0.00 0.00 72.50 69.78 1sh4 s THR 21 CO 0.00 -0.73 1.04 0.26 -0.69 0.00 0.00 174.62 174.51 1sh4 s TRP 22 N 0.16 3.08 0.19 4.92 0.52 0.26 -0.69 118.94 127.38 1sh4 s TRP 22 Ca 0.15 0.68 -0.23 0.00 0.02 0.00 0.00 56.10 56.71 1sh4 s TRP 22 Cb -0.23 -3.14 0.05 0.00 -1.15 0.00 0.00 33.47 29.00 1sh4 s TRP 22 CO -0.03 -1.32 0.77 -0.51 0.02 0.00 0.00 176.95 175.88 1sh4 s LEU 23 N -5.29 -0.32 -0.15 2.99 1.43 2.94 -0.09 118.68 120.18 1sh4 s LEU 23 Ca 0.59 -0.35 0.02 0.00 -1.03 0.00 0.00 54.13 53.36 1sh4 s LEU 23 Cb -0.11 2.48 0.01 0.00 0.03 0.00 0.00 46.19 48.61 1sh4 s LEU 23 CO 0.47 -1.07 -0.21 -0.63 0.23 0.00 0.00 176.35 175.15 1sh4 s ILE 24 N -3.63 2.01 -0.35 -0.59 1.01 -0.45 -0.57 121.20 118.62 1sh4 s ILE 24 Ca 0.08 -0.93 0.03 0.00 0.00 0.00 0.00 60.65 59.83 1sh4 s ILE 24 Cb -0.03 -1.80 0.10 0.00 0.01 0.00 0.00 42.46 40.75 1sh4 s ILE 24 CO -0.01 0.54 0.08 -0.76 0.00 0.00 0.00 174.94 174.79 1sh4 s LEU 25 N 1.02 4.35 -0.44 2.97 1.43 -1.07 -0.46 118.68 126.48 1sh4 s LEU 25 Ca -0.02 -2.16 -0.01 0.00 -1.03 0.00 0.00 54.13 50.91 1sh4 s LEU 25 Cb -0.14 -1.52 -0.01 0.00 0.03 0.00 0.00 46.19 44.55 1sh4 s LEU 25 CO -0.06 -0.37 0.38 1.41 0.23 0.00 0.00 176.35 177.93 1sh4 n HIS 26 N 4.23 -0.88 0.00 0.29 8.25 -1.26 -3.35 115.22 122.50 1sh4 n HIS 26 Ca 0.03 0.35 0.00 0.00 -0.26 0.00 0.00 57.72 57.85 1sh4 n HIS 26 Cb 0.41 -3.17 0.00 0.00 1.12 0.00 0.00 29.99 28.35 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 -2.19 0.00 -2.45 4.41 4.01 -1.26 -4.96 117.16 114.71 1sh4 n TYR 27 Ca -0.08 0.00 -0.33 0.00 -0.16 0.00 0.00 57.90 57.33 1sh4 n TYR 27 Cb 0.56 -0.41 -0.03 0.00 -0.31 0.00 0.00 39.34 39.15 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 3.83 -0.11 -0.72 1.02 -1.21 -0.22 119.74 122.33 1sh4 s LYS 28 Ca 0.00 1.15 -0.03 0.00 0.02 0.00 0.00 55.97 57.11 1sh4 s LYS 28 Cb 0.00 -2.11 -0.03 0.00 -0.52 0.00 0.00 37.83 35.16 1sh4 s LYS 28 CO 0.00 -0.38 0.01 0.08 -0.92 0.00 0.00 175.35 174.14 1sh4 s VAL 29 N -2.33 4.35 -0.23 3.17 1.01 0.44 -2.58 120.40 124.23 1sh4 s VAL 29 Ca 0.63 -0.22 -0.01 0.00 0.00 0.00 0.00 61.98 62.38 1sh4 s VAL 29 Cb -0.13 -2.86 0.07 0.00 0.00 0.00 0.00 36.38 33.46 1sh4 s VAL 29 CO 0.26 0.57 0.02 -0.31 0.00 0.00 0.00 175.10 175.64 1sh4 s TYR 30 N -0.49 1.62 -0.23 5.22 1.51 0.26 -0.85 117.35 124.39 1sh4 s TYR 30 Ca 0.09 -1.35 -0.13 0.00 -1.01 0.00 0.00 57.07 54.66 1sh4 s TYR 30 Cb -0.12 -1.38 -0.04 0.00 -0.11 0.00 0.00 41.96 40.31 1sh4 s TYR 30 CO 0.02 -0.72 0.28 0.34 -1.11 0.00 0.00 175.55 174.36 1sh4 s ASP 31 N 1.65 6.25 0.00 2.29 -1.08 0.54 -0.92 116.67 125.40 1sh4 s ASP 31 Ca 0.00 0.28 0.00 0.00 -0.52 0.00 0.00 52.55 52.32 1sh4 s ASP 31 Cb -0.18 -2.17 0.00 0.00 -1.46 0.00 0.00 42.92 39.11 1sh4 s ASP 31 CO -0.11 -0.03 0.00 0.18 0.52 0.00 0.00 175.17 175.73 1sh4 n LEU 32 N 4.55 0.00 0.00 -1.34 4.77 0.14 -4.63 117.00 120.48 1sh4 n LEU 32 Ca -0.11 0.00 0.00 0.00 -0.03 0.00 0.00 56.01 55.87 1sh4 n LEU 32 Cb 0.51 0.00 0.00 0.00 -2.33 0.00 0.00 43.42 41.60 1sh4 n LEU 32 CO 0.37 0.00 0.00 0.41 -1.33 0.00 0.00 177.39 176.84 1sh4 n THR 33 N -0.15 0.00 -0.08 -5.08 -1.04 -1.26 -3.63 114.28 103.05 1sh4 n THR 33 Ca 0.00 0.00 -0.16 0.00 -2.04 0.00 0.00 64.05 61.85 1sh4 n THR 33 Cb 0.00 0.00 -0.13 0.00 -1.82 0.00 0.00 70.33 68.38 1sh4 n THR 33 CO 0.00 0.00 0.00 0.29 -0.64 0.00 0.00 175.07 174.72 1sh4 n LYS 34 N 0.00 0.68 0.12 -2.82 5.02 -1.26 -4.30 118.16 115.60 1sh4 n LYS 34 Ca 0.00 0.16 0.15 0.00 -2.02 0.00 0.00 58.31 56.60 1sh4 n LYS 34 Cb 0.00 -1.60 0.68 0.00 -0.02 0.00 0.00 35.03 34.09 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 0.02 0.00 -0.75 2.13 3.57 -1.95 0.12 116.94 120.08 1sh4 h PHE 35 Ca -0.50 0.00 0.12 0.00 3.53 0.00 0.00 57.97 61.12 1sh4 h PHE 35 Cb 2.01 0.00 -0.12 0.00 2.79 0.00 0.00 35.95 40.63 1sh4 h PHE 35 CO 0.03 0.00 -0.28 1.28 -2.23 0.00 0.00 178.31 177.12 1sh4 n LEU 36 N -4.41 -0.46 0.26 0.59 4.77 -1.26 -0.37 117.00 116.12 1sh4 n LEU 36 Ca 0.04 1.30 0.08 0.00 -0.03 0.00 0.00 56.01 57.40 1sh4 n LEU 36 Cb 0.38 -0.31 0.65 0.00 -2.33 0.00 0.00 43.42 41.81 1sh4 n LEU 36 CO 0.35 -1.18 1.06 -0.33 -1.33 0.00 0.00 177.39 175.96 1sh4 h GLU 37 N 0.00 0.00 0.00 3.23 5.08 -1.02 -3.29 114.58 118.58 1sh4 h GLU 37 Ca 0.27 0.00 -0.39 0.00 -1.00 0.00 0.00 59.36 58.24 1sh4 h GLU 37 Cb 0.46 0.00 -0.07 0.00 0.50 0.00 0.00 28.75 29.64 1sh4 h GLU 37 CO -0.75 0.01 -2.42 -1.91 -1.00 0.00 0.00 179.01 172.95 1sh4 n GLU 38 N -4.48 0.59 -1.68 2.33 2.13 0.44 -5.01 120.64 114.96 1sh4 n GLU 38 Ca -0.03 0.17 -0.48 0.00 0.66 0.00 0.00 57.16 57.49 1sh4 n GLU 38 Cb 0.10 -1.47 -0.05 0.00 0.27 0.00 0.00 31.44 30.30 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 -3.52 2.35 0.29 4.31 -0.00 0.50 -4.89 115.22 114.26 1sh4 n HIS 39 Ca -0.46 -0.04 0.17 0.00 0.46 0.00 0.00 57.72 57.85 1sh4 n HIS 39 Cb 0.93 -2.68 0.86 0.00 -0.12 0.00 0.00 29.99 28.98 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 9.27 0.00 -0.00 1.57 0.13 -1.92 0.77 132.00 141.81 1sh4 h PRO 40 Ca -0.49 0.00 0.00 0.00 -0.87 0.00 0.00 66.00 64.65 1sh4 h PRO 40 Cb 1.27 0.00 -0.00 0.00 0.13 0.00 0.00 31.00 32.40 1sh4 h PRO 40 CO 0.95 0.05 0.01 0.78 -0.23 0.00 0.00 178.00 179.56 1sh4 h GLY 41 N 0.88 0.00 0.00 1.56 0.00 -1.98 -3.49 103.07 100.05 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 0.01 0.00 0.00 0.61 0.00 0.00 0.00 176.54 177.16 1sh4 n GLY 42 N -1.21 1.72 0.08 4.60 0.00 0.26 -4.37 105.19 106.27 1sh4 n GLY 42 Ca -0.03 -2.06 -0.14 0.00 0.00 0.00 0.00 46.02 43.78 1sh4 n GLY 42 CO 0.00 0.00 0.00 0.83 0.00 0.00 0.00 173.32 174.15 1sh4 h GLU 43 N 0.00 0.08 -0.31 1.61 5.08 -1.79 -3.36 114.58 115.90 1sh4 h GLU 43 Ca 0.00 -0.09 -0.05 0.00 -1.00 0.00 0.00 59.36 58.22 1sh4 h GLU 43 Cb 0.00 0.02 -0.02 0.00 0.50 0.00 0.00 28.75 29.26 1sh4 h GLU 43 CO 0.00 0.84 -0.01 1.05 -1.00 0.00 0.00 179.01 179.89 1sh4 h GLU 44 N -0.64 0.48 0.00 2.33 9.09 -1.91 0.19 114.58 124.12 1sh4 h GLU 44 Ca -0.01 -0.10 -0.02 0.00 0.05 0.00 0.00 59.36 59.27 1sh4 h GLU 44 Cb 0.88 -0.07 -0.00 0.00 -1.65 0.00 0.00 28.75 27.91 1sh4 h GLU 44 CO 0.02 0.52 -0.12 1.25 0.05 0.00 0.00 179.01 180.74 1sh4 h HIS 45 N 0.46 0.00 0.21 2.06 2.76 -1.76 0.39 115.15 119.27 1sh4 h HIS 45 Ca 0.10 0.00 -0.35 0.00 -2.20 0.00 0.00 60.37 57.92 1sh4 h HIS 45 Cb 0.33 0.00 0.02 0.00 1.55 0.00 0.00 27.41 29.30 1sh4 h HIS 45 CO 0.01 0.12 -1.69 -0.07 -1.30 0.00 0.00 177.93 175.00 1sh4 h LEU 46 N 0.00 0.68 -0.34 0.26 3.38 -1.09 -3.34 115.31 114.86 1sh4 h LEU 46 Ca -0.00 -0.93 -0.04 0.00 0.09 0.00 0.00 57.88 57.00 1sh4 h LEU 46 Cb 0.51 -0.22 -0.01 0.00 0.09 0.00 0.00 40.66 41.03 1sh4 h LEU 46 CO 0.01 1.77 0.08 -0.09 0.09 0.00 0.00 178.44 180.30 1sh4 h ARG 47 N 0.12 0.55 -0.78 1.13 2.43 -0.08 0.25 114.38 117.99 1sh4 h ARG 47 Ca -0.32 -0.14 0.10 0.00 -0.81 0.00 0.00 59.98 58.81 1sh4 h ARG 47 Cb 2.12 -0.07 -0.11 0.00 -0.42 0.00 0.00 29.97 31.49 1sh4 h ARG 47 CO 0.20 0.61 -0.36 -1.91 -1.51 0.00 0.00 179.97 177.01 1sh4 n GLU 48 N -4.62 -0.24 0.09 0.20 2.13 0.13 -1.77 120.64 116.57 1sh4 n GLU 48 Ca -0.02 1.19 -0.14 0.00 0.66 0.00 0.00 57.16 58.86 1sh4 n GLU 48 Cb 0.20 -1.76 -0.14 0.00 0.27 0.00 0.00 31.44 30.01 1sh4 n GLU 48 CO 0.00 0.00 0.00 1.96 -0.41 0.00 0.00 177.13 178.68 1sh4 h GLN 49 N 0.00 0.21 -6.42 5.31 1.08 -1.50 -3.49 115.11 110.31 1sh4 h GLN 49 Ca 0.22 -0.35 -0.58 0.00 -1.45 0.00 0.00 58.65 56.49 1sh4 h GLN 49 Cb 0.42 0.13 0.18 0.00 -0.05 0.00 0.00 27.48 28.16 1sh4 h GLN 49 CO -0.76 1.16 -0.61 0.00 -0.95 0.00 0.00 178.83 177.67 1sh4 n ALA 50 N -2.50 -1.79 -0.15 3.87 0.00 0.82 -3.82 120.51 116.93 1sh4 n ALA 50 Ca -0.07 -0.10 0.00 0.00 0.00 0.00 0.00 53.44 53.26 1sh4 n ALA 50 Cb 1.01 -1.72 0.00 0.00 0.00 0.00 0.00 19.45 18.74 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 1.97 0.78 0.00 0.00 0.00 0.87 -4.75 105.19 104.06 1sh4 n GLY 51 Ca 0.10 0.00 0.00 0.00 0.00 0.00 0.00 46.02 46.12 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 -2.09 -0.25 0.00 -0.02 0.00 -1.25 -3.25 105.19 98.34 1sh4 n GLY 52 Ca 0.00 -1.15 0.00 0.00 0.00 0.00 0.00 46.02 44.87 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 0.00 0.00 -0.83 1.61 -0.08 -1.26 -1.35 116.55 114.64 1sh4 n ASP 53 Ca 0.00 0.00 0.03 0.00 -1.51 0.00 0.00 54.79 53.31 1sh4 n ASP 53 Cb 0.00 0.00 0.04 0.00 2.34 0.00 0.00 41.12 43.50 1sh4 n ASP 53 CO 0.00 0.00 0.00 0.00 0.12 0.00 0.00 177.20 177.32 1sh4 n ALA 54 N 0.00 2.29 -0.02 -1.67 0.00 0.39 -4.80 120.51 116.70 1sh4 n ALA 54 Ca 0.00 -1.83 -0.13 0.00 0.00 0.00 0.00 53.44 51.48 1sh4 n ALA 54 Cb 0.00 -0.57 -0.10 0.00 0.00 0.00 0.00 19.45 18.78 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 5.87 1.42 0.06 0.00 2.02 -1.66 0.27 112.91 120.88 1sh4 h THR 55 Ca -0.08 -1.32 0.01 0.00 0.77 0.00 0.00 66.41 65.78 1sh4 h THR 55 Cb 1.52 2.31 -0.01 0.00 -1.74 0.00 0.00 68.15 70.22 1sh4 h THR 55 CO 0.04 0.34 -0.09 -0.08 0.37 0.00 0.00 175.52 176.10 1sh4 h GLU 56 N -0.58 -0.17 -0.50 6.66 4.81 -1.90 -1.90 114.58 120.99 1sh4 h GLU 56 Ca -0.00 0.01 -0.00 0.00 -0.13 0.00 0.00 59.36 59.24 1sh4 h GLU 56 Cb 0.57 0.04 -0.02 0.00 0.63 0.00 0.00 28.75 29.96 1sh4 h GLU 56 CO 0.00 -0.12 0.30 -0.91 -0.73 0.00 0.00 179.01 177.56 1sh4 h ASN 57 N -0.18 0.59 -0.07 1.04 4.21 -1.91 0.11 115.58 119.37 1sh4 h ASN 57 Ca 0.01 -0.03 -0.01 0.00 1.21 0.00 0.00 56.30 57.49 1sh4 h ASN 57 Cb 0.19 -0.15 -0.00 0.00 -1.12 0.00 0.00 38.32 37.24 1sh4 h ASN 57 CO -0.04 0.45 0.02 0.15 -1.29 0.00 0.00 177.43 176.72 1sh4 h PHE 58 N 0.68 0.11 -0.18 1.19 3.57 -0.18 -3.30 116.94 118.84 1sh4 h PHE 58 Ca 0.18 -0.01 -0.14 0.00 3.53 0.00 0.00 57.97 61.53 1sh4 h PHE 58 Cb -0.03 -0.03 -0.01 0.00 2.79 0.00 0.00 35.95 38.67 1sh4 h PHE 58 CO 0.00 0.27 -0.50 0.93 -2.23 0.00 0.00 178.31 176.79 1sh4 h GLU 59 N -0.08 0.47 -0.21 1.11 4.39 -0.95 0.64 114.58 119.96 1sh4 h GLU 59 Ca 0.02 -0.28 0.03 0.00 0.34 0.00 0.00 59.36 59.48 1sh4 h GLU 59 Cb 0.21 0.02 -0.06 0.00 -0.10 0.00 0.00 28.75 28.82 1sh4 h GLU 59 CO -0.00 0.86 -0.44 0.22 -1.16 0.00 0.00 179.01 178.49 1sh4 h ASP 60 N 0.38 -1.44 -0.32 1.42 3.58 -0.87 -1.69 116.42 117.47 1sh4 h ASP 60 Ca 0.02 0.18 -0.09 0.00 0.42 0.00 0.00 57.03 57.56 1sh4 h ASP 60 Cb 1.00 0.57 -0.01 0.00 1.72 0.00 0.00 39.33 42.62 1sh4 h ASP 60 CO 0.09 -0.36 -0.15 0.58 -2.88 0.00 0.00 179.24 176.52 1sh4 h VAL 61 N -0.40 1.29 0.00 2.25 2.07 -1.64 -3.47 116.25 116.35 1sh4 h VAL 61 Ca 0.04 -1.26 0.00 0.00 0.82 0.00 0.00 66.70 66.30 1sh4 h VAL 61 Cb 0.51 1.42 0.00 0.00 -1.52 0.00 0.00 31.29 31.71 1sh4 h VAL 61 CO -0.41 0.41 0.00 0.61 0.02 0.00 0.00 177.57 178.20 1sh4 n GLY 62 N -0.05 0.63 3.39 2.17 0.00 0.22 -4.90 105.19 106.66 1sh4 n GLY 62 Ca -0.03 0.00 -0.38 0.00 0.00 0.00 0.00 46.02 45.62 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 0.00 -1.48 0.00 1.61 8.25 -1.26 -4.73 115.22 117.62 1sh4 n HIS 63 Ca 0.00 0.39 0.00 0.00 -0.26 0.00 0.00 57.72 57.85 1sh4 n HIS 63 Cb 0.00 -1.85 0.00 0.00 1.12 0.00 0.00 29.99 29.26 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 0.89 0.00 -0.30 0.41 7.64 -1.26 0.65 113.62 121.65 1sh4 n SER 64 Ca 0.10 0.00 0.13 0.00 1.01 0.00 0.00 58.87 60.11 1sh4 n SER 64 Cb 0.49 0.00 0.30 0.00 -1.01 0.00 0.00 64.21 63.99 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 0.38 -0.64 0.44 1.35 -2.00 0.47 112.91 112.92 1sh4 h THR 65 Ca 0.00 -0.10 0.13 0.00 -0.55 0.00 0.00 66.41 65.89 1sh4 h THR 65 Cb 0.00 0.07 -0.12 0.00 -1.73 0.00 0.00 68.15 66.37 1sh4 h THR 65 CO 0.00 0.05 -0.16 -0.67 -0.25 0.00 0.00 175.52 174.49 1sh4 n ASP 66 N -5.14 -0.24 -0.08 5.36 -0.08 -1.26 -0.23 116.55 114.88 1sh4 n ASP 66 Ca 0.22 1.09 -0.12 0.00 -1.51 0.00 0.00 54.79 54.47 1sh4 n ASP 66 Cb 0.68 -0.33 -0.05 0.00 2.34 0.00 0.00 41.12 43.77 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 1.25 0.33 -0.53 -1.67 0.00 -1.30 0.26 119.26 117.60 1sh4 h ALA 67 Ca 0.30 -0.28 -0.00 0.00 0.00 0.00 0.00 54.91 54.93 1sh4 h ALA 67 Cb 0.46 -0.08 -0.03 0.00 0.00 0.00 0.00 17.79 18.14 1sh4 h ALA 67 CO -0.65 0.16 0.32 0.00 0.00 0.00 0.00 179.25 179.08 1sh4 h ARG 68 N 0.21 0.71 -0.16 0.00 -0.00 -0.88 0.69 114.38 114.95 1sh4 h ARG 68 Ca 0.06 -0.06 -0.01 0.00 -0.50 0.00 0.00 59.98 59.47 1sh4 h ARG 68 Cb 0.57 -0.15 -0.01 0.00 0.00 0.00 0.00 29.97 30.38 1sh4 h ARG 68 CO 0.03 0.51 0.07 0.93 0.00 0.00 0.00 179.97 181.50 1sh4 h GLU 69 N 0.71 0.24 -0.55 0.04 4.39 -0.51 -2.81 114.58 116.09 1sh4 h GLU 69 Ca 0.19 -0.04 0.10 0.00 0.34 0.00 0.00 59.36 59.95 1sh4 h GLU 69 Cb -0.03 -0.04 -0.08 0.00 -0.10 0.00 0.00 28.75 28.50 1sh4 h GLU 69 CO -0.04 0.32 0.10 1.25 -1.16 0.00 0.00 179.01 179.49 1sh4 h LEU 70 N 0.11 -0.03 -1.74 1.33 5.85 -0.29 -2.90 115.31 117.64 1sh4 h LEU 70 Ca 0.05 0.11 0.00 0.00 0.84 0.00 0.00 57.88 58.88 1sh4 h LEU 70 Cb 0.17 0.15 0.00 0.00 0.37 0.00 0.00 40.66 41.35 1sh4 h LEU 70 CO -0.00 0.00 0.00 0.77 -0.34 0.00 0.00 178.44 178.87 1sh4 h SER 71 N 0.23 0.00 -0.83 1.25 4.64 -0.58 0.25 113.55 118.51 1sh4 h SER 71 Ca 0.28 0.00 0.18 0.00 -0.47 0.00 0.00 61.79 61.78 1sh4 h SER 71 Cb 0.41 0.00 -0.06 0.00 -0.31 0.00 0.00 62.40 62.44 1sh4 h SER 71 CO -0.38 0.00 0.56 0.11 -0.87 0.00 0.00 176.83 176.25 1sh4 h LYS 72 N 0.00 0.38 0.00 4.77 1.57 -1.58 0.42 116.57 122.13 1sh4 h LYS 72 Ca 0.00 -0.02 0.00 0.00 -1.87 0.00 0.00 60.65 58.76 1sh4 h LYS 72 Cb 0.10 -0.09 0.00 0.00 0.08 0.00 0.00 32.23 32.33 1sh4 h LYS 72 CO 0.00 0.25 0.00 0.00 -0.57 0.00 0.00 179.45 179.13 1sh4 h THR 73 N 0.39 0.00 0.00 -0.16 1.03 -0.71 -3.22 112.91 110.25 1sh4 h THR 73 Ca 0.42 -0.66 -0.23 0.00 -0.01 0.00 0.00 66.41 65.92 1sh4 h THR 73 Cb 1.05 1.63 -0.04 0.00 -1.07 0.00 0.00 68.15 69.71 1sh4 h THR 73 CO -0.14 0.00 -1.97 0.49 -0.01 0.00 0.00 175.52 173.88 1sh4 n PHE 74 N -2.86 0.38 -2.10 0.00 3.72 0.39 -4.96 117.46 112.03 1sh4 n PHE 74 Ca 0.03 0.13 -0.40 0.00 -0.05 0.00 0.00 57.45 57.16 1sh4 n PHE 74 Cb 0.40 -0.95 -0.02 0.00 -0.94 0.00 0.00 39.48 37.98 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 -2.82 2.69 -0.07 4.37 1.01 0.12 -0.34 121.20 126.16 1sh4 s ILE 75 Ca -0.07 0.67 0.08 0.00 0.00 0.00 0.00 60.65 61.32 1sh4 s ILE 75 Cb 0.08 -3.41 -0.11 0.00 0.01 0.00 0.00 42.46 39.03 1sh4 s ILE 75 CO 0.84 0.14 0.06 2.30 0.00 0.00 0.00 174.94 178.28 1sh4 n ILE 76 N 0.56 0.44 0.00 2.92 -5.35 -0.03 -4.85 119.36 113.05 1sh4 n ILE 76 Ca 0.01 -0.31 0.00 0.00 -0.27 0.00 0.00 62.75 62.18 1sh4 n ILE 76 Cb 0.42 -0.56 0.00 0.00 -1.74 0.00 0.00 39.64 37.76 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 2.40 -1.01 3.16 3.28 0.00 -1.13 -3.73 105.19 108.16 1sh4 n GLY 77 Ca -0.11 0.37 -0.10 0.00 0.00 0.00 0.00 46.02 46.18 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 0.94 0.00 1.61 0.41 -0.69 -0.42 118.70 120.55 1sh4 s GLU 78 Ca 0.00 -1.45 0.25 0.00 -0.41 0.00 0.00 54.97 53.36 1sh4 s GLU 78 Cb 0.00 0.20 1.38 0.00 -1.78 0.00 0.00 34.13 33.93 1sh4 s GLU 78 CO 0.00 -0.25 1.83 -0.11 -0.49 0.00 0.00 175.26 176.24 1sh4 n LEU 79 N -0.10 0.00 -0.63 1.80 7.94 0.70 -0.02 117.00 126.68 1sh4 n LEU 79 Ca -0.06 0.13 0.00 0.00 -1.11 0.00 0.00 56.01 54.97 1sh4 n LEU 79 Cb 0.64 -0.13 0.00 0.00 0.53 0.00 0.00 43.42 44.46 1sh4 n LEU 79 CO 0.31 -0.03 -0.18 1.57 -1.11 0.00 0.00 177.39 177.95 1sh4 n HIS 80 N -1.13 -1.74 0.42 1.96 -0.00 -1.25 -4.32 115.22 109.17 1sh4 n HIS 80 Ca 0.16 0.93 0.13 0.00 -0.00 0.00 0.00 57.72 58.93 1sh4 n HIS 80 Cb 0.13 -2.00 0.49 0.00 -0.00 0.00 0.00 29.99 28.62 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 0.65 0.00 -1.13 1.57 0.13 -1.96 -3.26 132.00 127.99 1sh4 h PRO 81 Ca 0.00 0.00 -0.42 0.00 -0.87 0.00 0.00 66.00 64.71 1sh4 h PRO 81 Cb 0.00 0.00 -0.21 0.00 0.13 0.00 0.00 31.00 30.92 1sh4 h PRO 81 CO 0.00 0.00 0.54 -3.47 -0.23 0.00 0.00 178.00 174.84 1sh4 n ASP 82 N -2.34 5.18 0.00 1.44 2.03 -1.26 -3.80 116.55 117.80 1sh4 n ASP 82 Ca 0.03 -3.26 0.00 0.00 0.52 0.00 0.00 54.79 52.07 1sh4 n ASP 82 Cb 0.27 -0.87 0.00 0.00 -0.72 0.00 0.00 41.12 39.80 1sh4 n ASP 82 CO 0.00 0.00 0.00 -0.67 -1.92 0.00 0.00 177.20 174.61 1sh4 n ASP 83 N -0.47 0.00 0.00 1.67 -0.08 -1.24 -5.04 116.55 111.39 1sh4 n ASP 83 Ca 0.44 0.00 0.00 0.00 -1.51 0.00 0.00 54.79 53.72 1sh4 n ASP 83 Cb 1.00 0.16 0.00 0.00 2.34 0.00 0.00 41.12 44.62 1sh4 n ASP 83 CO 0.00 0.00 0.00 0.54 0.12 0.00 0.00 177.20 177.86