#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 3.55 -0.13 0.00 0.11 -1.26 -4.99 120.40 117.67 1sh4 s VAL 4 Ca 0.00 0.91 0.21 0.00 -2.93 0.00 0.00 61.98 60.16 1sh4 s VAL 4 Cb 0.00 -3.36 -0.18 0.00 -1.53 0.00 0.00 36.38 31.31 1sh4 s VAL 4 CO 0.00 -0.26 0.69 2.29 -3.33 0.00 0.00 175.10 174.49 1sh4 n LYS 5 N -1.34 0.64 -1.60 1.54 -0.00 -1.26 -5.09 118.16 111.04 1sh4 n LYS 5 Ca 0.10 0.02 0.00 0.00 -0.00 0.00 0.00 58.31 58.43 1sh4 n LYS 5 Cb 0.52 -1.68 0.00 0.00 -0.00 0.00 0.00 35.03 33.87 1sh4 n LYS 5 CO 0.00 0.00 0.00 0.66 0.00 0.00 0.00 177.40 178.06 1sh4 n TYR 6 N -2.58 -4.30 -3.95 5.58 4.01 -1.26 -4.98 117.16 109.68 1sh4 n TYR 6 Ca -0.07 2.26 -0.31 0.00 -0.16 0.00 0.00 57.90 59.63 1sh4 n TYR 6 Cb 0.68 -3.46 -0.15 0.00 -0.31 0.00 0.00 39.34 36.11 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 -2.74 2.85 0.36 -0.72 1.51 0.55 -4.81 117.35 114.36 1sh4 s TYR 7 Ca 0.00 -2.25 -0.28 0.00 -1.01 0.00 0.00 57.07 53.53 1sh4 s TYR 7 Cb 0.00 -2.10 -0.12 0.00 -0.11 0.00 0.00 41.96 39.63 1sh4 s TYR 7 CO 0.00 -0.87 1.39 0.25 -1.11 0.00 0.00 175.55 175.22 1sh4 n THR 8 N 4.53 2.00 -0.15 -0.71 -2.24 -1.26 -3.94 114.28 112.51 1sh4 n THR 8 Ca -0.05 -0.50 0.27 0.00 -2.27 0.00 0.00 64.05 61.50 1sh4 n THR 8 Cb 0.43 -1.78 0.72 0.00 -2.10 0.00 0.00 70.33 67.60 1sh4 n THR 8 CO 0.00 0.00 0.00 0.25 -0.57 0.00 0.00 175.07 174.75 1sh4 h LEU 9 N 2.75 0.00 -0.46 3.22 6.46 -1.96 0.64 115.31 125.96 1sh4 h LEU 9 Ca -0.48 0.00 0.09 0.00 -0.12 0.00 0.00 57.88 57.37 1sh4 h LEU 9 Cb 1.26 0.00 -0.09 0.00 -0.73 0.00 0.00 40.66 41.10 1sh4 h LEU 9 CO 0.63 0.00 -0.17 -0.08 -0.62 0.00 0.00 178.44 178.21 1sh4 h GLU 10 N 0.00 -0.06 0.68 1.25 4.81 -1.95 0.52 114.58 119.83 1sh4 h GLU 10 Ca 0.40 0.00 -0.03 0.00 -0.13 0.00 0.00 59.36 59.60 1sh4 h GLU 10 Cb 1.60 0.01 0.00 0.00 0.63 0.00 0.00 28.75 30.99 1sh4 h GLU 10 CO -0.00 -0.04 -0.36 1.49 -0.73 0.00 0.00 179.01 179.37 1sh4 h GLU 11 N -0.06 -0.92 -0.98 1.92 4.81 -0.09 -3.14 114.58 116.12 1sh4 h GLU 11 Ca 0.22 0.06 0.20 0.00 -0.13 0.00 0.00 59.36 59.72 1sh4 h GLU 11 Cb 0.41 0.21 -0.11 0.00 0.63 0.00 0.00 28.75 29.88 1sh4 h GLU 11 CO -0.51 -0.61 0.57 0.82 -0.73 0.00 0.00 179.01 178.54 1sh4 h ILE 12 N -0.96 0.65 -0.06 2.32 2.04 -0.73 0.12 117.51 120.89 1sh4 h ILE 12 Ca -0.09 -0.23 0.02 0.00 1.00 0.00 0.00 64.86 65.56 1sh4 h ILE 12 Cb 0.75 -0.09 -0.00 0.00 -0.74 0.00 0.00 36.82 36.74 1sh4 h ILE 12 CO 0.13 0.12 0.07 1.56 0.00 0.00 0.00 178.15 180.03 1sh4 h GLN 13 N 0.68 0.00 -0.00 2.37 1.08 0.16 -1.64 115.11 117.76 1sh4 h GLN 13 Ca 0.58 0.00 0.00 0.00 -1.45 0.00 0.00 58.65 57.78 1sh4 h GLN 13 Cb 0.95 0.00 0.00 0.00 -0.05 0.00 0.00 27.48 28.38 1sh4 h GLN 13 CO -0.41 0.00 -0.12 1.63 -0.95 0.00 0.00 178.83 178.98 1sh4 n LYS 14 N -3.92 0.39 -3.88 1.46 5.02 0.41 -4.58 118.16 113.06 1sh4 n LYS 14 Ca -0.01 -0.11 -0.30 0.00 -2.02 0.00 0.00 58.31 55.86 1sh4 n LYS 14 Cb 0.16 -1.50 -0.12 0.00 -0.02 0.00 0.00 35.03 33.56 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 -2.68 3.43 -0.30 2.13 3.76 -0.62 -4.84 115.29 116.17 1sh4 s HIS 15 Ca 0.23 -3.19 0.06 0.00 -0.15 0.00 0.00 55.06 52.01 1sh4 s HIS 15 Cb 0.19 -2.85 0.24 0.00 1.11 0.00 0.00 32.58 31.27 1sh4 s HIS 15 CO 0.52 -0.67 1.19 0.27 -0.85 0.00 0.00 174.74 175.19 1sh4 n ASN 16 N 2.61 -1.31 0.00 1.40 0.23 -1.00 -0.49 115.26 116.69 1sh4 n ASN 16 Ca 0.13 -1.95 0.00 0.00 -0.53 0.00 0.00 54.58 52.22 1sh4 n ASN 16 Cb 0.34 0.80 0.00 0.00 -2.08 0.00 0.00 39.78 38.84 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 -0.69 0.21 0.01 0.53 2.85 0.44 -4.96 115.26 113.65 1sh4 n ASN 17 Ca -0.13 0.00 -0.22 0.00 -0.11 0.00 0.00 54.58 54.12 1sh4 n ASN 17 Cb 0.74 0.00 -0.14 0.00 1.24 0.00 0.00 39.78 41.63 1sh4 n ASN 17 CO 0.00 0.00 0.00 -0.24 -2.11 0.00 0.00 177.26 174.91 1sh4 n SER 18 N 0.00 2.13 -0.12 1.20 2.88 -1.26 -4.33 113.62 114.12 1sh4 n SER 18 Ca 0.00 0.23 -0.03 0.00 -1.33 0.00 0.00 58.87 57.74 1sh4 n SER 18 Cb 0.00 -0.88 -0.02 0.00 -0.75 0.00 0.00 64.21 62.56 1sh4 n SER 18 CO 0.00 0.00 0.00 0.29 -1.23 0.00 0.00 175.04 174.10 1sh4 n LYS 19 N -3.51 -0.12 -3.82 -1.46 4.76 -1.26 -4.77 118.16 107.98 1sh4 n LYS 19 Ca -0.32 0.45 -0.03 0.00 -2.87 0.00 0.00 58.31 55.54 1sh4 n LYS 19 Cb 1.04 -0.66 0.01 0.00 -1.84 0.00 0.00 35.03 33.58 1sh4 n LYS 19 CO 0.00 0.00 0.00 -1.12 -1.37 0.00 0.00 177.40 174.91 1sh4 s SER 20 N -5.14 -0.06 -0.30 4.39 0.01 -1.26 -5.03 113.70 106.31 1sh4 s SER 20 Ca -0.04 -0.59 -0.01 0.00 1.31 0.00 0.00 55.95 56.62 1sh4 s SER 20 Cb 0.04 0.50 0.12 0.00 0.21 0.00 0.00 66.02 66.90 1sh4 s SER 20 CO 0.19 -0.98 0.24 -0.89 0.41 0.00 0.00 173.24 172.21 1sh4 s THR 21 N -2.59 -0.24 0.42 1.44 2.01 -1.26 -0.42 115.64 115.00 1sh4 s THR 21 Ca 0.18 -0.71 0.06 0.00 0.31 0.00 0.00 61.69 61.53 1sh4 s THR 21 Cb -0.02 -0.97 0.01 0.00 0.01 0.00 0.00 72.50 71.53 1sh4 s THR 21 CO 0.04 -0.61 0.59 0.26 -0.69 0.00 0.00 174.62 174.21 1sh4 s TRP 22 N 2.11 2.94 0.18 4.92 0.52 0.35 -0.62 118.94 129.34 1sh4 s TRP 22 Ca 0.10 -0.23 -0.24 0.00 0.02 0.00 0.00 56.10 55.76 1sh4 s TRP 22 Cb -0.15 -2.33 0.05 0.00 -1.15 0.00 0.00 33.47 29.88 1sh4 s TRP 22 CO -0.30 -0.38 0.85 -0.48 0.02 0.00 0.00 176.95 176.66 1sh4 s LEU 23 N -4.39 -0.24 -0.18 2.99 2.34 2.67 -0.03 118.68 121.83 1sh4 s LEU 23 Ca 0.52 -0.42 0.00 0.00 0.06 0.00 0.00 54.13 54.30 1sh4 s LEU 23 Cb -0.10 2.37 0.01 0.00 -0.56 0.00 0.00 46.19 47.91 1sh4 s LEU 23 CO 0.34 -1.04 -0.18 -0.63 -1.06 0.00 0.00 176.35 173.78 1sh4 s ILE 24 N -3.52 2.29 -0.31 1.48 1.01 -1.17 -0.73 121.20 120.25 1sh4 s ILE 24 Ca 0.11 -0.87 0.03 0.00 0.00 0.00 0.00 60.65 59.91 1sh4 s ILE 24 Cb -0.03 -1.97 0.09 0.00 0.01 0.00 0.00 42.46 40.56 1sh4 s ILE 24 CO 0.02 0.52 0.02 -0.76 0.00 0.00 0.00 174.94 174.75 1sh4 s LEU 25 N 1.21 4.02 -0.71 2.97 1.43 -0.83 -0.41 118.68 126.36 1sh4 s LEU 25 Ca 0.03 -1.89 -0.03 0.00 -1.03 0.00 0.00 54.13 51.21 1sh4 s LEU 25 Cb -0.14 -1.47 -0.03 0.00 0.03 0.00 0.00 46.19 44.58 1sh4 s LEU 25 CO -0.09 -0.34 0.62 1.41 0.23 0.00 0.00 176.35 178.17 1sh4 n HIS 26 N 4.40 -1.57 0.00 0.29 8.25 -1.26 -3.16 115.22 122.17 1sh4 n HIS 26 Ca -0.01 0.58 0.00 0.00 -0.26 0.00 0.00 57.72 58.03 1sh4 n HIS 26 Cb 0.42 -3.69 0.00 0.00 1.12 0.00 0.00 29.99 27.85 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 -2.74 0.00 -2.50 4.41 4.01 -1.26 -4.96 117.16 114.12 1sh4 n TYR 27 Ca -0.08 0.00 -0.36 0.00 -0.16 0.00 0.00 57.90 57.30 1sh4 n TYR 27 Cb 0.59 -0.10 -0.03 0.00 -0.31 0.00 0.00 39.34 39.49 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 3.99 -0.11 -0.72 -0.14 -1.19 -1.03 119.74 120.54 1sh4 s LYS 28 Ca 0.00 1.51 -0.07 0.00 -1.36 0.00 0.00 55.97 56.04 1sh4 s LYS 28 Cb 0.00 -2.39 -0.04 0.00 -1.68 0.00 0.00 37.83 33.72 1sh4 s LYS 28 CO 0.00 -0.29 0.16 0.08 -0.76 0.00 0.00 175.35 174.54 1sh4 s VAL 29 N -1.73 5.48 0.10 3.17 1.01 0.46 -1.96 120.40 126.93 1sh4 s VAL 29 Ca 0.61 0.25 0.09 0.00 0.00 0.00 0.00 61.98 62.93 1sh4 s VAL 29 Cb -0.21 -3.42 -0.04 0.00 0.00 0.00 0.00 36.38 32.71 1sh4 s VAL 29 CO 0.26 0.62 -0.20 -0.31 0.00 0.00 0.00 175.10 175.47 1sh4 s TYR 30 N -1.02 2.49 -0.13 5.22 1.51 0.09 -0.76 117.35 124.75 1sh4 s TYR 30 Ca 0.15 -0.29 -0.03 0.00 -1.01 0.00 0.00 57.07 55.89 1sh4 s TYR 30 Cb -0.12 -1.35 0.05 0.00 -0.11 0.00 0.00 41.96 40.42 1sh4 s TYR 30 CO 0.04 0.34 0.05 0.34 -1.11 0.00 0.00 175.55 175.21 1sh4 s ASP 31 N -1.94 2.09 -0.04 2.29 -1.08 0.23 -2.24 116.67 115.99 1sh4 s ASP 31 Ca 0.16 -0.42 0.05 0.00 -0.52 0.00 0.00 52.55 51.83 1sh4 s ASP 31 Cb -0.10 -0.36 0.08 0.00 -1.46 0.00 0.00 42.92 41.08 1sh4 s ASP 31 CO 0.08 -0.29 0.98 0.18 0.52 0.00 0.00 175.17 176.65 1sh4 n LEU 32 N 5.20 1.73 -0.29 -1.34 4.77 0.21 -4.76 117.00 122.51 1sh4 n LEU 32 Ca -0.07 -2.00 0.34 0.00 -0.03 0.00 0.00 56.01 54.25 1sh4 n LEU 32 Cb 0.49 -0.12 0.65 0.00 -2.33 0.00 0.00 43.42 42.10 1sh4 n LEU 32 CO 0.10 0.48 1.31 0.74 -1.33 0.00 0.00 177.39 178.70 1sh4 h THR 33 N 0.82 0.15 0.08 -5.08 2.02 -1.92 0.44 112.91 109.42 1sh4 h THR 33 Ca 0.00 0.00 -0.37 0.00 0.77 0.00 0.00 66.41 66.81 1sh4 h THR 33 Cb 0.76 0.21 -0.04 0.00 -1.74 0.00 0.00 68.15 67.34 1sh4 h THR 33 CO 0.00 0.00 -2.16 0.29 0.37 0.00 0.00 175.52 174.02 1sh4 n LYS 34 N -3.67 0.72 -0.22 6.66 5.02 -1.26 -4.37 118.16 121.04 1sh4 n LYS 34 Ca 0.26 0.22 0.18 0.00 -2.02 0.00 0.00 58.31 56.95 1sh4 n LYS 34 Cb 1.42 -1.64 0.50 0.00 -0.02 0.00 0.00 35.03 35.29 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 0.04 0.54 -0.42 2.13 3.57 -0.51 0.19 116.94 122.48 1sh4 h PHE 35 Ca -0.48 0.02 0.06 0.00 3.53 0.00 0.00 57.97 61.09 1sh4 h PHE 35 Cb 1.98 -0.17 -0.06 0.00 2.79 0.00 0.00 35.95 40.50 1sh4 h PHE 35 CO 0.06 0.17 -0.19 1.28 -2.23 0.00 0.00 178.31 177.40 1sh4 n LEU 36 N -4.50 -0.32 -0.32 0.59 4.77 -0.87 -0.04 117.00 116.31 1sh4 n LEU 36 Ca 0.18 0.73 0.10 0.00 -0.03 0.00 0.00 56.01 56.99 1sh4 n LEU 36 Cb 0.63 -0.14 0.31 0.00 -2.33 0.00 0.00 43.42 41.89 1sh4 n LEU 36 CO 0.31 -0.64 1.22 -0.33 -1.33 0.00 0.00 177.39 176.63 1sh4 h GLU 37 N 0.00 0.80 0.06 3.23 5.08 -0.89 -3.24 114.58 119.63 1sh4 h GLU 37 Ca 0.12 -0.05 -0.35 0.00 -1.00 0.00 0.00 59.36 58.08 1sh4 h GLU 37 Cb 0.22 -0.18 -0.04 0.00 0.50 0.00 0.00 28.75 29.26 1sh4 h GLU 37 CO -0.41 0.53 -1.99 0.39 -1.00 0.00 0.00 179.01 176.53 1sh4 n GLU 38 N -4.61 0.67 -1.51 2.33 1.02 0.94 -4.99 120.64 114.50 1sh4 n GLU 38 Ca 0.19 0.31 -0.55 0.00 -0.02 0.00 0.00 57.16 57.09 1sh4 n GLU 38 Cb 0.44 -1.65 -0.08 0.00 -0.02 0.00 0.00 31.44 30.12 1sh4 n GLU 38 CO 0.00 0.00 0.00 1.58 1.18 0.00 0.00 177.13 179.89 1sh4 n HIS 39 N -3.75 1.70 0.31 -0.32 -0.00 0.34 -4.86 115.22 108.64 1sh4 n HIS 39 Ca -0.38 0.48 0.19 0.00 0.46 0.00 0.00 57.72 58.47 1sh4 n HIS 39 Cb 0.93 -2.46 0.99 0.00 -0.12 0.00 0.00 29.99 29.33 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 9.72 0.00 -0.91 1.57 0.13 -1.91 0.10 132.00 140.70 1sh4 h PRO 40 Ca -0.31 0.00 0.09 0.00 -0.87 0.00 0.00 66.00 64.91 1sh4 h PRO 40 Cb 1.34 0.00 -0.07 0.00 0.13 0.00 0.00 31.00 32.40 1sh4 h PRO 40 CO 1.01 0.03 0.59 0.78 -0.23 0.00 0.00 178.00 180.17 1sh4 h GLY 41 N 0.47 1.34 0.00 1.56 0.00 -1.97 -3.49 103.07 100.98 1sh4 h GLY 41 Ca -0.00 -0.38 0.00 0.00 0.00 0.00 0.00 47.33 46.95 1sh4 h GLY 41 CO 0.00 0.22 0.00 0.61 0.00 0.00 0.00 176.54 177.37 1sh4 n GLY 42 N -1.40 2.37 0.06 4.60 0.00 0.35 -4.54 105.19 106.63 1sh4 n GLY 42 Ca 0.15 -2.15 -0.06 0.00 0.00 0.00 0.00 46.02 43.96 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 0.00 -0.89 1.61 5.08 -1.80 -3.33 114.58 115.24 1sh4 h GLU 43 Ca 0.00 0.00 0.10 0.00 -1.00 0.00 0.00 59.36 58.46 1sh4 h GLU 43 Cb 0.00 0.00 -0.08 0.00 0.50 0.00 0.00 28.75 29.17 1sh4 h GLU 43 CO 0.00 0.41 0.54 1.05 -1.00 0.00 0.00 179.01 180.01 1sh4 h GLU 44 N -1.00 0.87 0.00 2.33 9.09 -1.92 0.70 114.58 124.65 1sh4 h GLU 44 Ca -0.01 -0.05 0.00 0.00 0.05 0.00 0.00 59.36 59.34 1sh4 h GLU 44 Cb 0.45 -0.20 0.00 0.00 -1.65 0.00 0.00 28.75 27.35 1sh4 h GLU 44 CO -0.01 0.58 0.00 1.25 0.05 0.00 0.00 179.01 180.88 1sh4 h HIS 45 N 0.90 0.00 0.00 2.06 2.76 -1.80 0.37 115.15 119.43 1sh4 h HIS 45 Ca 0.43 0.00 -0.14 0.00 -2.20 0.00 0.00 60.37 58.46 1sh4 h HIS 45 Cb 0.37 0.00 -0.03 0.00 1.55 0.00 0.00 27.41 29.30 1sh4 h HIS 45 CO -0.04 0.00 -1.94 -0.11 -1.30 0.00 0.00 177.93 174.55 1sh4 n LEU 46 N -2.89 0.00 0.02 0.26 7.94 0.49 -4.45 117.00 118.38 1sh4 n LEU 46 Ca -0.02 0.00 -0.22 0.00 -1.11 0.00 0.00 56.01 54.67 1sh4 n LEU 46 Cb 0.11 0.19 -0.14 0.00 0.53 0.00 0.00 43.42 44.11 1sh4 n LEU 46 CO 0.19 0.19 -0.38 -0.09 -1.11 0.00 0.00 177.39 176.19 1sh4 h ARG 47 N 0.00 0.27 -0.86 1.96 2.43 0.13 -1.39 114.38 116.92 1sh4 h ARG 47 Ca -0.21 -0.47 0.19 0.00 -0.81 0.00 0.00 59.98 58.68 1sh4 h ARG 47 Cb 1.37 0.17 -0.16 0.00 -0.42 0.00 0.00 29.97 30.93 1sh4 h ARG 47 CO 0.01 1.22 -0.15 1.49 -1.51 0.00 0.00 179.97 181.04 1sh4 h GLU 48 N -0.25 0.02 -0.23 0.20 4.22 -0.55 -1.17 114.58 116.81 1sh4 h GLU 48 Ca -0.29 -0.00 -0.05 0.00 0.08 0.00 0.00 59.36 59.10 1sh4 h GLU 48 Cb 1.80 -0.00 -0.01 0.00 0.50 0.00 0.00 28.75 31.03 1sh4 h GLU 48 CO 0.09 0.01 -0.03 1.96 -2.18 0.00 0.00 179.01 178.85 1sh4 h GLN 49 N 0.02 0.42 -6.47 1.92 1.08 -1.76 -3.47 115.11 106.84 1sh4 h GLN 49 Ca 0.44 -0.15 -0.57 0.00 -1.45 0.00 0.00 58.65 56.92 1sh4 h GLN 49 Cb 0.72 -0.03 0.19 0.00 -0.05 0.00 0.00 27.48 28.31 1sh4 h GLN 49 CO -0.86 0.64 -0.63 0.00 -0.95 0.00 0.00 178.83 177.03 1sh4 n ALA 50 N -2.36 -2.00 0.00 3.87 0.00 -0.45 -4.29 120.51 115.28 1sh4 n ALA 50 Ca -0.04 -0.21 0.00 0.00 0.00 0.00 0.00 53.44 53.19 1sh4 n ALA 50 Cb 0.27 -1.72 0.00 0.00 0.00 0.00 0.00 19.45 18.00 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 1.95 0.80 0.00 0.00 0.00 0.95 -4.82 105.19 104.07 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 -0.84 4.33 2.52 -0.02 0.00 -1.26 -2.92 105.19 107.00 1sh4 n GLY 52 Ca 0.00 -0.97 -0.03 0.00 0.00 0.00 0.00 46.02 45.02 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 -3.90 -0.85 1.61 2.03 -1.25 -4.67 116.55 109.52 1sh4 n ASP 53 Ca 0.00 1.53 0.04 0.00 0.52 0.00 0.00 54.79 56.87 1sh4 n ASP 53 Cb 0.00 -5.04 0.05 0.00 -0.72 0.00 0.00 41.12 35.41 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 1.82 2.40 0.04 -1.67 0.00 0.45 -4.75 120.51 118.81 1sh4 n ALA 54 Ca -0.25 -2.05 -0.13 0.00 0.00 0.00 0.00 53.44 51.01 1sh4 n ALA 54 Cb 0.39 -0.56 -0.09 0.00 0.00 0.00 0.00 19.45 19.19 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 5.31 1.13 0.08 0.00 2.02 -1.80 0.19 112.91 119.84 1sh4 h THR 55 Ca -0.09 -0.98 0.02 0.00 0.77 0.00 0.00 66.41 66.13 1sh4 h THR 55 Cb 1.49 1.75 -0.03 0.00 -1.74 0.00 0.00 68.15 69.61 1sh4 h THR 55 CO 0.04 0.23 -0.22 -0.08 0.37 0.00 0.00 175.52 175.86 1sh4 h GLU 56 N -0.59 -0.38 -0.58 6.66 4.81 -1.91 -0.23 114.58 122.37 1sh4 h GLU 56 Ca -0.01 0.03 -0.07 0.00 -0.13 0.00 0.00 59.36 59.18 1sh4 h GLU 56 Cb 0.48 0.09 -0.02 0.00 0.63 0.00 0.00 28.75 29.92 1sh4 h GLU 56 CO 0.02 -0.26 0.10 -0.97 -0.73 0.00 0.00 179.01 177.17 1sh4 h ASN 57 N -0.40 0.87 -0.04 1.04 -0.00 -1.92 0.14 115.58 115.27 1sh4 h ASN 57 Ca 0.04 -0.19 0.02 0.00 -0.00 0.00 0.00 56.30 56.17 1sh4 h ASN 57 Cb 0.44 -0.23 -0.02 0.00 -0.00 0.00 0.00 38.32 38.51 1sh4 h ASN 57 CO -0.15 0.88 -0.06 0.15 -0.00 0.00 0.00 177.43 178.25 1sh4 h PHE 58 N 0.87 -0.15 -0.38 0.67 3.57 -0.24 -2.79 116.94 118.50 1sh4 h PHE 58 Ca 0.18 0.01 -0.11 0.00 3.53 0.00 0.00 57.97 61.58 1sh4 h PHE 58 Cb 0.38 0.07 -0.01 0.00 2.79 0.00 0.00 35.95 39.18 1sh4 h PHE 58 CO 0.02 -0.10 -0.22 0.93 -2.23 0.00 0.00 178.31 176.72 1sh4 h GLU 59 N -0.09 0.75 -0.31 1.11 5.08 -0.74 -0.83 114.58 119.56 1sh4 h GLU 59 Ca 0.04 -0.30 0.06 0.00 -1.00 0.00 0.00 59.36 58.16 1sh4 h GLU 59 Cb 0.15 -0.04 -0.08 0.00 0.50 0.00 0.00 28.75 29.28 1sh4 h GLU 59 CO -0.10 0.91 -0.45 0.22 -1.00 0.00 0.00 179.01 178.59 1sh4 h ASP 60 N 0.66 -1.46 -1.26 1.42 3.58 -0.66 0.23 116.42 118.93 1sh4 h ASP 60 Ca 0.09 0.21 -0.60 0.00 0.42 0.00 0.00 57.03 57.15 1sh4 h ASP 60 Cb 0.72 0.62 -0.23 0.00 1.72 0.00 0.00 39.33 42.16 1sh4 h ASP 60 CO 0.06 -0.40 0.72 1.33 -2.88 0.00 0.00 179.24 178.07 1sh4 n VAL 61 N -5.42 3.39 -1.52 2.25 0.24 -1.06 -5.00 118.33 111.21 1sh4 n VAL 61 Ca -0.02 -3.18 -0.36 0.00 -2.04 0.00 0.00 64.34 58.73 1sh4 n VAL 61 Cb 0.36 -1.34 -0.12 0.00 -1.47 0.00 0.00 33.84 31.27 1sh4 n VAL 61 CO 0.00 0.00 0.00 0.61 -2.14 0.00 0.00 176.83 175.30 1sh4 n GLY 62 N -0.06 -0.26 3.63 7.63 0.00 0.80 -4.86 105.19 112.07 1sh4 n GLY 62 Ca 0.51 0.83 -0.04 0.00 0.00 0.00 0.00 46.02 47.32 1sh4 n GLY 62 CO 0.00 0.00 0.00 0.30 0.00 0.00 0.00 173.32 173.62 1sh4 s HIS 63 N 9.46 -0.10 0.00 1.61 3.76 -1.25 -4.99 115.29 123.78 1sh4 s HIS 63 Ca 1.21 0.19 0.00 0.00 -0.15 0.00 0.00 55.06 56.32 1sh4 s HIS 63 Cb -0.81 0.48 0.00 0.00 1.11 0.00 0.00 32.58 33.36 1sh4 s HIS 63 CO 0.40 -0.09 0.00 -1.13 -0.85 0.00 0.00 174.74 173.08 1sh4 n SER 64 N 0.76 0.00 -0.04 1.40 3.41 -1.26 0.62 113.62 118.51 1sh4 n SER 64 Ca -0.04 0.00 -0.08 0.00 -0.26 0.00 0.00 58.87 58.50 1sh4 n SER 64 Cb 0.58 -0.43 -0.02 0.00 -0.26 0.00 0.00 64.21 64.09 1sh4 n SER 64 CO 0.00 0.00 0.00 0.71 -0.16 0.00 0.00 175.04 175.59 1sh4 h THR 65 N -0.25 0.57 -0.75 6.66 1.35 -1.99 -0.63 112.91 117.88 1sh4 h THR 65 Ca 0.00 0.00 0.17 0.00 -0.55 0.00 0.00 66.41 66.03 1sh4 h THR 65 Cb 0.00 0.57 -0.12 0.00 -1.73 0.00 0.00 68.15 66.87 1sh4 h THR 65 CO 0.00 0.00 0.08 0.44 -0.25 0.00 0.00 175.52 175.79 1sh4 h ASP 66 N -0.14 -0.20 -0.13 5.36 5.19 -2.04 0.37 116.42 124.84 1sh4 h ASP 66 Ca 0.13 0.18 -0.02 0.00 -0.62 0.00 0.00 57.03 56.70 1sh4 h ASP 66 Cb 0.33 0.29 -0.00 0.00 0.18 0.00 0.00 39.33 40.12 1sh4 h ASP 66 CO -0.31 -0.13 0.00 0.00 -3.12 0.00 0.00 179.24 175.68 1sh4 h ALA 67 N 1.68 0.17 -1.00 3.45 0.00 -1.87 0.15 119.26 121.83 1sh4 h ALA 67 Ca 0.42 -0.19 0.03 0.00 0.00 0.00 0.00 54.91 55.18 1sh4 h ALA 67 Cb 0.75 -0.05 -0.06 0.00 0.00 0.00 0.00 17.79 18.44 1sh4 h ALA 67 CO -0.61 -0.13 0.66 0.00 0.00 0.00 0.00 179.25 179.17 1sh4 h ARG 68 N -0.04 1.25 -0.33 0.00 -0.00 0.19 0.24 114.38 115.70 1sh4 h ARG 68 Ca 0.04 -0.08 -0.00 0.00 -0.50 0.00 0.00 59.98 59.44 1sh4 h ARG 68 Cb 0.36 -0.28 -0.02 0.00 0.00 0.00 0.00 29.97 30.03 1sh4 h ARG 68 CO 0.01 0.83 0.20 0.93 0.00 0.00 0.00 179.97 181.94 1sh4 h GLU 69 N 1.29 0.45 -0.70 0.04 4.39 -0.22 -2.61 114.58 117.21 1sh4 h GLU 69 Ca 0.39 -0.04 0.12 0.00 0.34 0.00 0.00 59.36 60.17 1sh4 h GLU 69 Cb -0.04 -0.09 -0.08 0.00 -0.10 0.00 0.00 28.75 28.43 1sh4 h GLU 69 CO -0.11 0.34 0.28 1.25 -1.16 0.00 0.00 179.01 179.61 1sh4 h LEU 70 N 0.43 0.29 -2.11 1.33 5.85 0.22 -2.99 115.31 118.33 1sh4 h LEU 70 Ca 0.12 0.09 0.00 0.00 0.84 0.00 0.00 57.88 58.93 1sh4 h LEU 70 Cb 0.01 0.06 0.00 0.00 0.37 0.00 0.00 40.66 41.10 1sh4 h LEU 70 CO -0.02 0.14 0.00 0.28 -0.34 0.00 0.00 178.44 178.50 1sh4 h SER 71 N 0.46 0.00 -0.91 1.25 0.02 -0.58 0.20 113.55 113.99 1sh4 h SER 71 Ca 0.37 0.00 0.22 0.00 -0.84 0.00 0.00 61.79 61.54 1sh4 h SER 71 Cb 0.50 0.00 -0.12 0.00 0.14 0.00 0.00 62.40 62.92 1sh4 h SER 71 CO -0.35 0.00 0.42 0.11 -1.14 0.00 0.00 176.83 175.87 1sh4 h LYS 72 N 0.00 0.43 0.00 3.45 1.57 -1.63 0.90 116.57 121.29 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 0.11 -0.10 0.00 0.00 0.08 0.00 0.00 32.23 32.33 1sh4 h LYS 72 CO 0.00 0.28 0.00 -2.37 -0.57 0.00 0.00 179.45 176.79 1sh4 n THR 73 N -5.01 0.20 -0.02 -0.16 5.66 0.70 -3.53 114.28 112.12 1sh4 n THR 73 Ca 0.22 0.05 0.04 0.00 -3.05 0.00 0.00 64.05 61.31 1sh4 n THR 73 Cb 0.65 -0.62 -0.09 0.00 -1.55 0.00 0.00 70.33 68.71 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 -1.34 0.00 -2.26 1.09 3.72 0.11 -4.99 117.46 113.79 1sh4 n PHE 74 Ca 0.11 0.00 -0.36 0.00 -0.05 0.00 0.00 57.45 57.14 1sh4 n PHE 74 Cb 0.23 -0.33 -0.01 0.00 -0.94 0.00 0.00 39.48 38.43 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 -2.71 3.13 -0.01 4.37 1.01 -0.03 -0.60 121.20 126.36 1sh4 s ILE 75 Ca -0.05 0.80 0.05 0.00 0.00 0.00 0.00 60.65 61.46 1sh4 s ILE 75 Cb 0.07 -3.39 -0.08 0.00 0.01 0.00 0.00 42.46 39.07 1sh4 s ILE 75 CO 0.48 -0.05 0.10 2.30 0.00 0.00 0.00 174.94 177.78 1sh4 n ILE 76 N -0.70 0.02 0.00 2.92 -5.35 0.06 -4.80 119.36 111.50 1sh4 n ILE 76 Ca 0.08 -0.12 0.00 0.00 -0.27 0.00 0.00 62.75 62.44 1sh4 n ILE 76 Cb 0.49 0.30 0.00 0.00 -1.74 0.00 0.00 39.64 38.69 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 2.25 -0.70 3.35 3.28 0.00 -0.88 -4.74 105.19 107.74 1sh4 n GLY 77 Ca -0.01 0.25 -0.18 0.00 0.00 0.00 0.00 46.02 46.08 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 1.36 0.00 1.61 0.41 -1.26 -0.40 118.70 120.42 1sh4 s GLU 78 Ca 0.00 -1.68 0.04 0.00 -0.41 0.00 0.00 54.97 52.92 1sh4 s GLU 78 Cb 0.00 -0.76 0.19 0.00 -1.78 0.00 0.00 34.13 31.79 1sh4 s GLU 78 CO 0.00 -0.04 1.13 1.47 -0.49 0.00 0.00 175.26 177.33 1sh4 n LEU 79 N -0.44 0.25 -0.49 1.80 -0.00 -0.20 -0.33 117.00 117.59 1sh4 n LEU 79 Ca -0.06 -0.12 0.00 0.00 -0.00 0.00 0.00 56.01 55.83 1sh4 n LEU 79 Cb 0.63 -0.03 0.00 0.00 -0.00 0.00 0.00 43.42 44.02 1sh4 n LEU 79 CO 0.37 0.06 -0.15 1.57 -0.00 0.00 0.00 177.39 179.25 1sh4 n HIS 80 N -0.40 -1.35 0.38 1.47 -0.00 -1.25 -4.20 115.22 109.86 1sh4 n HIS 80 Ca 0.03 0.73 0.14 0.00 -0.00 0.00 0.00 57.72 58.62 1sh4 n HIS 80 Cb 0.05 -1.63 0.47 0.00 -0.00 0.00 0.00 29.99 28.88 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 0.30 0.00 -1.07 1.57 0.13 -1.97 -2.69 132.00 128.27 1sh4 h PRO 81 Ca 0.00 0.00 -0.31 0.00 -0.87 0.00 0.00 66.00 64.82 1sh4 h PRO 81 Cb 0.14 0.00 -0.18 0.00 0.13 0.00 0.00 31.00 31.09 1sh4 h PRO 81 CO 0.00 0.00 0.40 -3.47 -0.23 0.00 0.00 178.00 174.70 1sh4 n ASP 82 N -2.64 4.00 0.16 1.44 2.03 -1.26 -3.86 116.55 116.42 1sh4 n ASP 82 Ca 0.03 -2.97 0.00 0.00 0.52 0.00 0.00 54.79 52.37 1sh4 n ASP 82 Cb 0.35 -0.76 0.00 0.00 -0.72 0.00 0.00 41.12 39.99 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 -0.35 -2.02 0.00 1.67 -0.08 -1.24 -5.04 116.55 109.50 1sh4 n ASP 83 Ca 0.35 0.60 0.00 0.00 -1.51 0.00 0.00 54.79 54.22 1sh4 n ASP 83 Cb 1.07 2.01 0.00 0.00 2.34 0.00 0.00 41.12 46.54 1sh4 n ASP 83 CO 0.00 0.00 0.00 -1.14 0.12 0.00 0.00 177.20 176.18