#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 2.31 0.20 0.00 0.11 -1.26 -4.97 120.40 116.79 1sh4 s VAL 4 Ca 0.00 0.10 -0.09 0.00 -2.93 0.00 0.00 61.98 59.06 1sh4 s VAL 4 Cb 0.00 -2.26 0.11 0.00 -1.53 0.00 0.00 36.38 32.70 1sh4 s VAL 4 CO 0.00 -0.13 1.72 0.50 -3.33 0.00 0.00 175.10 173.85 1sh4 h LYS 5 N -1.90 1.12 -3.30 1.54 3.64 -1.96 -3.50 116.57 112.21 1sh4 h LYS 5 Ca -0.48 -0.26 0.01 0.00 -1.27 0.00 0.00 60.65 58.65 1sh4 h LYS 5 Cb 1.28 -0.15 -0.01 0.00 -0.41 0.00 0.00 32.23 32.94 1sh4 h LYS 5 CO 0.47 0.98 -0.87 0.66 -2.27 0.00 0.00 179.45 178.42 1sh4 n TYR 6 N -4.26 -3.80 -3.63 1.91 4.01 -1.26 -5.01 117.16 105.12 1sh4 n TYR 6 Ca 0.05 2.06 -0.22 0.00 -0.16 0.00 0.00 57.90 59.63 1sh4 n TYR 6 Cb 0.25 -3.26 -0.17 0.00 -0.31 0.00 0.00 39.34 35.85 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 -5.23 0.05 0.51 -0.72 2.02 0.67 -4.88 117.35 109.77 1sh4 s TYR 7 Ca 0.00 0.09 -0.23 0.00 -0.37 0.00 0.00 57.07 56.56 1sh4 s TYR 7 Cb 0.00 -0.52 -0.06 0.00 -0.40 0.00 0.00 41.96 40.98 1sh4 s TYR 7 CO 0.00 -0.35 1.37 0.25 -1.57 0.00 0.00 175.55 175.24 1sh4 n THR 8 N 5.30 3.42 -0.11 -0.71 -2.24 -1.26 -3.79 114.28 114.89 1sh4 n THR 8 Ca -0.05 -0.50 0.26 0.00 -2.27 0.00 0.00 64.05 61.49 1sh4 n THR 8 Cb 0.50 -1.70 0.72 0.00 -2.10 0.00 0.00 70.33 67.74 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 1.72 0.00 -0.28 3.22 5.85 -1.95 0.58 115.31 124.45 1sh4 h LEU 9 Ca -0.51 0.00 0.07 0.00 0.84 0.00 0.00 57.88 58.28 1sh4 h LEU 9 Cb 1.29 0.00 -0.07 0.00 0.37 0.00 0.00 40.66 42.25 1sh4 h LEU 9 CO 0.58 0.00 -0.23 -0.08 -0.34 0.00 0.00 178.44 178.38 1sh4 h GLU 10 N 0.00 -0.21 0.36 1.25 4.81 -1.95 0.47 114.58 119.31 1sh4 h GLU 10 Ca 0.36 0.01 -0.02 0.00 -0.13 0.00 0.00 59.36 59.59 1sh4 h GLU 10 Cb 1.54 0.05 0.00 0.00 0.63 0.00 0.00 28.75 30.97 1sh4 h GLU 10 CO -0.00 -0.14 -0.17 1.49 -0.73 0.00 0.00 179.01 179.46 1sh4 h GLU 11 N -0.21 -0.46 -0.97 1.92 4.57 -0.27 -3.01 114.58 116.14 1sh4 h GLU 11 Ca 0.15 0.03 0.18 0.00 -1.18 0.00 0.00 59.36 58.54 1sh4 h GLU 11 Cb 0.44 0.11 -0.09 0.00 -0.16 0.00 0.00 28.75 29.05 1sh4 h GLU 11 CO -0.40 -0.26 0.61 0.82 -1.18 0.00 0.00 179.01 178.59 1sh4 h ILE 12 N -0.55 0.74 -0.04 2.32 2.04 -0.68 0.25 117.51 121.59 1sh4 h ILE 12 Ca -0.05 -0.24 0.01 0.00 1.00 0.00 0.00 64.86 65.58 1sh4 h ILE 12 Cb 0.41 -0.02 -0.00 0.00 -0.74 0.00 0.00 36.82 36.47 1sh4 h ILE 12 CO 0.08 0.13 0.04 1.56 0.00 0.00 0.00 178.15 179.96 1sh4 h GLN 13 N 0.70 0.00 0.00 2.37 1.08 0.07 -1.01 115.11 118.33 1sh4 h GLN 13 Ca 0.53 0.00 0.00 0.00 -1.45 0.00 0.00 58.65 57.73 1sh4 h GLN 13 Cb 0.90 0.00 0.00 0.00 -0.05 0.00 0.00 27.48 28.33 1sh4 h GLN 13 CO -0.30 0.00 0.00 1.63 -0.95 0.00 0.00 178.83 179.21 1sh4 n LYS 14 N -4.12 0.07 -3.86 1.46 5.02 0.89 -4.49 118.16 113.12 1sh4 n LYS 14 Ca -0.02 0.01 -0.29 0.00 -2.02 0.00 0.00 58.31 56.00 1sh4 n LYS 14 Cb 0.13 -1.50 -0.13 0.00 -0.02 0.00 0.00 35.03 33.52 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 -2.93 3.17 -0.32 2.13 3.76 -0.38 -4.85 115.29 115.87 1sh4 s HIS 15 Ca 0.16 -3.15 0.16 0.00 -0.15 0.00 0.00 55.06 52.08 1sh4 s HIS 15 Cb 0.19 -2.55 0.44 0.00 1.11 0.00 0.00 32.58 31.77 1sh4 s HIS 15 CO 0.50 -0.64 1.41 0.27 -0.85 0.00 0.00 174.74 175.44 1sh4 n ASN 16 N 2.47 -0.52 -0.48 1.40 0.23 0.30 -0.48 115.26 118.18 1sh4 n ASN 16 Ca 0.15 -2.16 0.00 0.00 -0.53 0.00 0.00 54.58 52.04 1sh4 n ASN 16 Cb 0.35 0.32 0.00 0.00 -2.08 0.00 0.00 39.78 38.37 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 -1.25 0.00 -0.04 0.53 2.85 0.01 -4.88 115.26 112.47 1sh4 n ASN 17 Ca -0.10 -0.48 0.23 0.00 -0.11 0.00 0.00 54.58 54.12 1sh4 n ASN 17 Cb 0.85 0.00 0.72 0.00 1.24 0.00 0.00 39.78 42.59 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 -0.42 1.20 0.02 -2.00 -0.84 113.55 111.50 1sh4 h SER 18 Ca 0.00 0.00 0.04 0.00 -0.84 0.00 0.00 61.79 60.99 1sh4 h SER 18 Cb 0.00 0.00 -0.05 0.00 0.14 0.00 0.00 62.40 62.49 1sh4 h SER 18 CO 0.00 0.00 -0.25 1.17 -1.14 0.00 0.00 176.83 176.61 1sh4 n LYS 19 N -4.14 -0.19 0.00 3.45 3.00 -1.26 -4.79 118.16 114.23 1sh4 n LYS 19 Ca 0.12 0.72 0.00 0.00 -0.00 0.00 0.00 58.31 59.16 1sh4 n LYS 19 Cb 0.75 -1.07 0.00 0.00 0.00 0.00 0.00 35.03 34.71 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 -4.28 0.00 -4.00 3.14 7.64 -0.33 -5.03 113.62 110.76 1sh4 n SER 20 Ca 0.01 0.00 -0.31 0.00 1.01 0.00 0.00 58.87 59.57 1sh4 n SER 20 Cb 0.11 0.00 -0.14 0.00 -1.01 0.00 0.00 64.21 63.17 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 -0.95 2.66 0.55 0.44 2.01 -1.18 -0.54 115.64 118.63 1sh4 s THR 21 Ca 0.00 -2.91 -0.05 0.00 0.31 0.00 0.00 61.69 59.04 1sh4 s THR 21 Cb 0.00 -2.86 0.00 0.00 0.01 0.00 0.00 72.50 69.65 1sh4 s THR 21 CO 0.00 -0.74 0.84 0.26 -0.69 0.00 0.00 174.62 174.29 1sh4 s TRP 22 N 0.18 3.29 0.26 4.92 0.52 0.37 -0.84 118.94 127.64 1sh4 s TRP 22 Ca 0.15 0.59 -0.21 0.00 0.02 0.00 0.00 56.10 56.65 1sh4 s TRP 22 Cb -0.23 -2.60 0.03 0.00 -1.15 0.00 0.00 33.47 29.52 1sh4 s TRP 22 CO -0.03 -0.67 0.71 -0.48 0.02 0.00 0.00 176.95 176.50 1sh4 s LEU 23 N -4.88 -0.30 -0.15 2.99 2.34 2.95 -0.01 118.68 121.62 1sh4 s LEU 23 Ca 0.52 -0.52 0.02 0.00 0.06 0.00 0.00 54.13 54.21 1sh4 s LEU 23 Cb -0.10 2.70 0.01 0.00 -0.56 0.00 0.00 46.19 48.24 1sh4 s LEU 23 CO 0.44 -1.29 -0.20 -0.63 -1.06 0.00 0.00 176.35 173.61 1sh4 s ILE 24 N -3.89 1.97 -0.36 1.48 1.01 -0.90 -0.59 121.20 119.92 1sh4 s ILE 24 Ca 0.10 -0.91 0.02 0.00 0.00 0.00 0.00 60.65 59.86 1sh4 s ILE 24 Cb -0.05 -1.77 0.11 0.00 0.01 0.00 0.00 42.46 40.76 1sh4 s ILE 24 CO 0.04 0.53 0.11 -0.76 0.00 0.00 0.00 174.94 174.86 1sh4 s LEU 25 N 1.02 3.66 -0.57 2.97 1.43 -0.99 -0.62 118.68 125.57 1sh4 s LEU 25 Ca -0.03 -2.14 -0.02 0.00 -1.03 0.00 0.00 54.13 50.91 1sh4 s LEU 25 Cb -0.15 -1.32 -0.02 0.00 0.03 0.00 0.00 46.19 44.74 1sh4 s LEU 25 CO -0.06 -0.36 0.49 1.41 0.23 0.00 0.00 176.35 178.06 1sh4 n HIS 26 N 4.23 -1.23 0.00 0.29 8.25 -1.26 -3.43 115.22 122.07 1sh4 n HIS 26 Ca 0.03 0.46 0.00 0.00 -0.26 0.00 0.00 57.72 57.95 1sh4 n HIS 26 Cb 0.40 -3.44 0.00 0.00 1.12 0.00 0.00 29.99 28.07 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 -2.48 0.00 -2.41 4.41 4.01 -1.26 -4.96 117.16 114.47 1sh4 n TYR 27 Ca -0.08 0.00 -0.34 0.00 -0.16 0.00 0.00 57.90 57.32 1sh4 n TYR 27 Cb 0.57 -0.11 -0.02 0.00 -0.31 0.00 0.00 39.34 39.47 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 3.60 -0.12 -0.72 -0.14 -1.22 -1.26 119.74 119.87 1sh4 s LYS 28 Ca 0.00 1.45 -0.07 0.00 -1.36 0.00 0.00 55.97 56.00 1sh4 s LYS 28 Cb 0.00 -2.06 -0.04 0.00 -1.68 0.00 0.00 37.83 34.05 1sh4 s LYS 28 CO 0.00 -0.61 0.12 0.08 -0.76 0.00 0.00 175.35 174.17 1sh4 s VAL 29 N -1.92 5.30 -0.13 3.17 1.01 0.32 -2.36 120.40 125.79 1sh4 s VAL 29 Ca 0.69 0.13 -0.01 0.00 0.00 0.00 0.00 61.98 62.79 1sh4 s VAL 29 Cb -0.19 -3.31 0.04 0.00 0.00 0.00 0.00 36.38 32.91 1sh4 s VAL 29 CO 0.23 0.60 -0.03 -0.31 0.00 0.00 0.00 175.10 175.59 1sh4 s TYR 30 N -0.84 1.25 -0.26 5.22 1.51 0.24 -0.83 117.35 123.65 1sh4 s TYR 30 Ca 0.14 -0.72 -0.08 0.00 -1.01 0.00 0.00 57.07 55.39 1sh4 s TYR 30 Cb -0.12 -1.10 -0.03 0.00 -0.11 0.00 0.00 41.96 40.59 1sh4 s TYR 30 CO 0.03 -0.52 0.10 0.34 -1.11 0.00 0.00 175.55 174.39 1sh4 s ASP 31 N 1.78 5.34 -0.04 2.29 -1.08 0.27 -0.53 116.67 124.71 1sh4 s ASP 31 Ca 0.02 -0.16 0.06 0.00 -0.52 0.00 0.00 52.55 51.95 1sh4 s ASP 31 Cb -0.14 -1.97 0.08 0.00 -1.46 0.00 0.00 42.92 39.43 1sh4 s ASP 31 CO -0.07 -0.03 0.94 0.18 0.52 0.00 0.00 175.17 176.70 1sh4 n LEU 32 N 4.93 1.10 -0.03 -1.34 4.77 -0.02 -4.75 117.00 121.66 1sh4 n LEU 32 Ca -0.16 -1.61 0.24 0.00 -0.03 0.00 0.00 56.01 54.45 1sh4 n LEU 32 Cb 0.52 -0.13 0.64 0.00 -2.33 0.00 0.00 43.42 42.12 1sh4 n LEU 32 CO 0.31 0.38 1.22 0.74 -1.33 0.00 0.00 177.39 178.71 1sh4 h THR 33 N 2.68 0.22 0.01 -5.08 2.02 -1.94 0.42 112.91 111.24 1sh4 h THR 33 Ca 0.00 0.00 -0.36 0.00 0.77 0.00 0.00 66.41 66.82 1sh4 h THR 33 Cb 1.01 0.40 -0.06 0.00 -1.74 0.00 0.00 68.15 67.76 1sh4 h THR 33 CO 0.00 0.00 -2.27 0.29 0.37 0.00 0.00 175.52 173.91 1sh4 n LYS 34 N -3.53 0.68 0.02 6.66 5.02 -1.26 -4.33 118.16 121.42 1sh4 n LYS 34 Ca 0.14 0.08 0.11 0.00 -2.02 0.00 0.00 58.31 56.62 1sh4 n LYS 34 Cb 0.97 -1.58 0.56 0.00 -0.02 0.00 0.00 35.03 34.96 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 0.27 -0.68 2.13 3.57 -0.57 0.85 116.94 122.51 1sh4 h PHE 35 Ca -0.50 0.01 0.19 0.00 3.53 0.00 0.00 57.97 61.19 1sh4 h PHE 35 Cb 2.14 -0.09 -0.13 0.00 2.79 0.00 0.00 35.95 40.67 1sh4 h PHE 35 CO 0.01 0.14 0.02 1.28 -2.23 0.00 0.00 178.31 177.53 1sh4 n LEU 36 N -4.47 -0.07 0.17 0.59 4.77 -0.67 -0.23 117.00 117.09 1sh4 n LEU 36 Ca 0.06 1.16 0.03 0.00 -0.03 0.00 0.00 56.01 57.22 1sh4 n LEU 36 Cb 0.30 -0.43 0.39 0.00 -2.33 0.00 0.00 43.42 41.36 1sh4 n LEU 36 CO 0.35 -1.18 0.81 -0.33 -1.33 0.00 0.00 177.39 175.71 1sh4 h GLU 37 N 0.00 0.09 0.00 3.23 5.08 -1.09 -3.27 114.58 118.63 1sh4 h GLU 37 Ca 0.42 -0.03 -0.40 0.00 -1.00 0.00 0.00 59.36 58.36 1sh4 h GLU 37 Cb 0.87 -0.01 -0.06 0.00 0.50 0.00 0.00 28.75 30.05 1sh4 h GLU 37 CO -0.64 0.34 -2.34 -1.91 -1.00 0.00 0.00 179.01 173.47 1sh4 n GLU 38 N -4.20 0.52 -1.70 2.33 4.07 0.69 -5.04 120.64 117.31 1sh4 n GLU 38 Ca -0.02 0.21 -0.61 0.00 -0.06 0.00 0.00 57.16 56.69 1sh4 n GLU 38 Cb 0.33 -1.37 -0.08 0.00 -0.06 0.00 0.00 31.44 30.26 1sh4 n GLU 38 CO 0.00 0.00 0.00 1.58 -0.06 0.00 0.00 177.13 178.65 1sh4 n HIS 39 N -3.96 1.91 0.26 4.31 -0.00 0.39 -4.87 115.22 113.26 1sh4 n HIS 39 Ca -0.46 0.74 0.13 0.00 0.46 0.00 0.00 57.72 58.58 1sh4 n HIS 39 Cb 0.85 -2.38 0.73 0.00 -0.12 0.00 0.00 29.99 29.07 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 6.76 0.00 0.00 1.57 0.13 -1.94 0.12 132.00 138.64 1sh4 h PRO 40 Ca -0.43 0.00 -0.00 0.00 -0.87 0.00 0.00 66.00 64.69 1sh4 h PRO 40 Cb 1.34 0.00 -0.00 0.00 0.13 0.00 0.00 31.00 32.47 1sh4 h PRO 40 CO 0.98 0.11 -0.02 0.78 -0.23 0.00 0.00 178.00 179.62 1sh4 h GLY 41 N 0.77 0.00 0.00 1.56 0.00 -1.99 -3.49 103.07 99.92 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 -0.68 2.29 0.07 4.60 0.00 0.43 -4.59 105.19 107.31 1sh4 n GLY 42 Ca -0.02 -1.97 -0.13 0.00 0.00 0.00 0.00 46.02 43.90 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 -0.01 -0.28 1.61 9.09 -1.78 -3.31 114.58 119.90 1sh4 h GLU 43 Ca 0.00 0.00 -0.05 0.00 0.05 0.00 0.00 59.36 59.36 1sh4 h GLU 43 Cb 0.00 0.00 -0.02 0.00 -1.65 0.00 0.00 28.75 27.09 1sh4 h GLU 43 CO 0.00 0.80 -0.06 0.93 0.05 0.00 0.00 179.01 180.72 1sh4 h GLU 44 N -0.84 0.44 0.00 1.06 4.39 -1.90 0.18 114.58 117.92 1sh4 h GLU 44 Ca -0.00 -0.10 -0.04 0.00 0.34 0.00 0.00 59.36 59.56 1sh4 h GLU 44 Cb 0.81 -0.06 -0.01 0.00 -0.10 0.00 0.00 28.75 29.39 1sh4 h GLU 44 CO 0.00 0.52 -0.19 1.25 -1.16 0.00 0.00 179.01 179.43 1sh4 h HIS 45 N 0.42 0.00 0.13 4.33 2.76 -1.81 0.31 115.15 121.30 1sh4 h HIS 45 Ca 0.09 0.00 -0.27 0.00 -2.20 0.00 0.00 60.37 57.99 1sh4 h HIS 45 Cb 0.38 0.00 0.03 0.00 1.55 0.00 0.00 27.41 29.36 1sh4 h HIS 45 CO 0.01 0.19 -1.14 -0.07 -1.30 0.00 0.00 177.93 175.62 1sh4 h LEU 46 N 0.00 0.77 -0.40 0.26 3.38 -0.85 -3.31 115.31 115.15 1sh4 h LEU 46 Ca -0.00 -0.85 -0.02 0.00 0.09 0.00 0.00 57.88 57.10 1sh4 h LEU 46 Cb 0.59 -0.24 -0.02 0.00 0.09 0.00 0.00 40.66 41.08 1sh4 h LEU 46 CO 0.02 1.55 0.18 -0.09 0.09 0.00 0.00 178.44 180.19 1sh4 h ARG 47 N 0.10 0.59 -0.84 1.13 2.43 -0.15 0.19 114.38 117.84 1sh4 h ARG 47 Ca -0.18 -0.10 0.13 0.00 -0.81 0.00 0.00 59.98 59.02 1sh4 h ARG 47 Cb 1.84 -0.10 -0.14 0.00 -0.42 0.00 0.00 29.97 31.16 1sh4 h ARG 47 CO 0.22 0.54 -0.32 -1.91 -1.51 0.00 0.00 179.97 176.99 1sh4 n GLU 48 N -4.67 -0.19 0.10 0.20 2.13 0.10 -1.39 120.64 116.93 1sh4 n GLU 48 Ca 0.00 1.29 -0.16 0.00 0.66 0.00 0.00 57.16 58.95 1sh4 n GLU 48 Cb 0.13 -1.91 -0.14 0.00 0.27 0.00 0.00 31.44 29.78 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 0.28 -6.54 5.31 1.08 -1.47 -3.49 115.11 110.28 1sh4 h GLN 49 Ca 0.30 -0.48 -0.57 0.00 -1.45 0.00 0.00 58.65 56.45 1sh4 h GLN 49 Cb 0.51 0.18 0.18 0.00 -0.05 0.00 0.00 27.48 28.30 1sh4 h GLN 49 CO -0.83 1.23 -0.51 0.00 -0.95 0.00 0.00 178.83 177.77 1sh4 n ALA 50 N -2.54 -1.67 0.00 3.87 0.00 0.62 -3.89 120.51 116.90 1sh4 n ALA 50 Ca -0.09 -0.18 0.00 0.00 0.00 0.00 0.00 53.44 53.17 1sh4 n ALA 50 Cb 1.03 -1.79 0.00 0.00 0.00 0.00 0.00 19.45 18.69 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 1.82 0.44 0.00 0.00 0.00 0.99 -4.76 105.19 103.68 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 -1.57 -0.50 0.00 -0.02 0.00 -1.25 -3.50 105.19 98.34 1sh4 n GLY 52 Ca 0.00 -0.97 0.00 0.00 0.00 0.00 0.00 46.02 45.05 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 -0.34 1.61 -0.08 -1.25 -2.12 116.55 114.36 1sh4 n ASP 53 Ca 0.00 0.00 0.04 0.00 -1.51 0.00 0.00 54.79 53.32 1sh4 n ASP 53 Cb 0.00 0.00 0.05 0.00 2.34 0.00 0.00 41.12 43.51 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 2.09 -0.03 -1.67 0.00 0.20 -4.80 120.51 116.30 1sh4 n ALA 54 Ca 0.00 -1.58 -0.12 0.00 0.00 0.00 0.00 53.44 51.74 1sh4 n ALA 54 Cb 0.00 -0.45 -0.08 0.00 0.00 0.00 0.00 19.45 18.92 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 4.46 1.31 0.22 0.00 2.02 -1.69 0.45 112.91 119.68 1sh4 h THR 55 Ca 0.00 -1.02 0.01 0.00 0.77 0.00 0.00 66.41 66.17 1sh4 h THR 55 Cb 1.25 1.80 -0.02 0.00 -1.74 0.00 0.00 68.15 69.44 1sh4 h THR 55 CO 0.00 0.29 -0.24 -0.08 0.37 0.00 0.00 175.52 175.86 1sh4 h GLU 56 N -0.16 -0.48 -0.65 6.66 4.81 -1.89 -1.62 114.58 121.25 1sh4 h GLU 56 Ca 0.02 0.03 0.01 0.00 -0.13 0.00 0.00 59.36 59.30 1sh4 h GLU 56 Cb 0.47 0.11 -0.03 0.00 0.63 0.00 0.00 28.75 29.92 1sh4 h GLU 56 CO 0.01 -0.32 0.42 -0.97 -0.73 0.00 0.00 179.01 177.43 1sh4 h ASN 57 N -0.50 0.73 0.15 1.04 -0.73 -1.90 0.21 115.58 114.58 1sh4 h ASN 57 Ca 0.00 -0.02 -0.01 0.00 1.87 0.00 0.00 56.30 58.15 1sh4 h ASN 57 Cb 0.47 -0.18 -0.00 0.00 0.27 0.00 0.00 38.32 38.88 1sh4 h ASN 57 CO -0.07 0.52 -0.04 0.15 -0.37 0.00 0.00 177.43 177.62 1sh4 h PHE 58 N 0.86 0.00 0.00 0.67 3.57 -0.72 -1.39 116.94 119.93 1sh4 h PHE 58 Ca 0.24 0.00 -0.30 0.00 3.53 0.00 0.00 57.97 61.44 1sh4 h PHE 58 Cb -0.08 0.00 -0.06 0.00 2.79 0.00 0.00 35.95 38.61 1sh4 h PHE 58 CO -0.03 0.04 -2.15 -1.91 -2.23 0.00 0.00 178.31 172.03 1sh4 n GLU 59 N -3.68 1.12 0.46 1.11 4.07 -0.63 -1.61 120.64 121.48 1sh4 n GLU 59 Ca -0.03 0.02 -0.19 0.00 -0.06 0.00 0.00 57.16 56.91 1sh4 n GLU 59 Cb 0.14 -1.42 -0.09 0.00 -0.06 0.00 0.00 31.44 30.00 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 0.00 -1.10 -0.21 4.31 1.82 -0.54 -1.56 116.42 119.15 1sh4 h ASP 60 Ca -0.45 0.05 -0.70 0.00 -0.39 0.00 0.00 57.03 55.54 1sh4 h ASP 60 Cb 1.95 0.30 -0.02 0.00 0.68 0.00 0.00 39.33 42.24 1sh4 h ASP 60 CO 0.00 -0.73 3.35 0.52 -1.61 0.00 0.00 179.24 180.77 1sh4 n VAL 61 N -5.34 4.11 -1.68 2.25 0.31 -0.53 -4.94 118.33 112.51 1sh4 n VAL 61 Ca -0.15 -3.02 -0.43 0.00 -0.01 0.00 0.00 64.34 60.73 1sh4 n VAL 61 Cb 0.48 -2.55 -0.03 0.00 -0.91 0.00 0.00 33.84 30.84 1sh4 n VAL 61 CO 0.00 0.00 0.00 -0.83 -1.32 0.00 0.00 176.83 174.68 1sh4 s GLY 62 N 2.26 0.50 0.00 2.92 0.00 -0.59 -4.67 107.32 107.74 1sh4 s GLY 62 Ca 0.58 0.64 0.00 0.00 0.00 0.00 0.00 44.72 45.94 1sh4 s GLY 62 CO -0.07 3.73 0.00 1.42 0.00 0.00 0.00 173.10 178.18 1sh4 n HIS 63 N 11.69 0.00 0.00 1.90 8.25 -0.63 -4.96 115.22 131.48 1sh4 n HIS 63 Ca 0.29 0.00 0.00 0.00 -0.26 0.00 0.00 57.72 57.75 1sh4 n HIS 63 Cb 0.46 0.00 0.00 0.00 1.12 0.00 0.00 29.99 31.57 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 -0.22 0.41 7.64 -1.26 0.65 113.62 120.85 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 0.18 -0.76 0.44 1.35 -1.98 0.06 112.91 112.19 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 0.18 -0.11 0.00 -1.73 0.00 0.00 68.15 66.48 1sh4 h THR 65 CO 0.00 0.00 0.19 0.44 -0.25 0.00 0.00 175.52 175.90 1sh4 h ASP 66 N -0.14 0.01 -0.23 5.36 5.19 -2.04 0.30 116.42 124.87 1sh4 h ASP 66 Ca 0.25 0.15 -0.15 0.00 -0.62 0.00 0.00 57.03 56.67 1sh4 h ASP 66 Cb 0.55 0.21 0.00 0.00 0.18 0.00 0.00 39.33 40.27 1sh4 h ASP 66 CO -0.70 -0.05 -0.43 0.00 -3.12 0.00 0.00 179.24 174.94 1sh4 h ALA 67 N 1.64 0.36 -0.39 3.45 0.00 -1.76 0.13 119.26 122.70 1sh4 h ALA 67 Ca 0.44 -0.47 0.02 0.00 0.00 0.00 0.00 54.91 54.90 1sh4 h ALA 67 Cb 0.76 -0.06 -0.03 0.00 0.00 0.00 0.00 17.79 18.46 1sh4 h ALA 67 CO -0.53 0.49 0.21 0.00 0.00 0.00 0.00 179.25 179.41 1sh4 h ARG 68 N 0.41 0.41 0.06 0.00 -0.00 0.26 0.32 114.38 115.85 1sh4 h ARG 68 Ca 0.01 -0.02 -0.00 0.00 -0.50 0.00 0.00 59.98 59.46 1sh4 h ARG 68 Cb 1.03 -0.09 0.00 0.00 0.00 0.00 0.00 29.97 30.91 1sh4 h ARG 68 CO 0.10 0.27 -0.03 0.93 0.00 0.00 0.00 179.97 181.24 1sh4 h GLU 69 N 0.42 -0.08 -0.81 0.04 4.39 -0.43 -2.53 114.58 115.58 1sh4 h GLU 69 Ca 0.16 0.01 0.20 0.00 0.34 0.00 0.00 59.36 60.06 1sh4 h GLU 69 Cb 0.05 0.02 -0.14 0.00 -0.10 0.00 0.00 28.75 28.58 1sh4 h GLU 69 CO -0.10 -0.02 0.10 1.25 -1.16 0.00 0.00 179.01 179.08 1sh4 h LEU 70 N -0.13 -0.21 -0.81 1.33 5.85 -0.43 -1.88 115.31 119.03 1sh4 h LEU 70 Ca -0.01 0.20 0.00 0.00 0.84 0.00 0.00 57.88 58.91 1sh4 h LEU 70 Cb 0.11 0.32 0.00 0.00 0.37 0.00 0.00 40.66 41.45 1sh4 h LEU 70 CO 0.01 -0.17 0.00 -1.54 -0.34 0.00 0.00 178.44 176.40 1sh4 n SER 71 N -5.30 0.54 -0.21 1.25 3.41 0.08 -0.14 113.62 113.25 1sh4 n SER 71 Ca 0.17 0.67 0.15 0.00 -0.26 0.00 0.00 58.87 59.60 1sh4 n SER 71 Cb 0.56 -0.77 0.47 0.00 -0.26 0.00 0.00 64.21 64.21 1sh4 n SER 71 CO 0.00 0.00 0.00 0.11 -0.16 0.00 0.00 175.04 174.99 1sh4 h LYS 72 N 0.00 0.48 0.00 4.33 1.57 -1.39 0.33 116.57 121.90 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 0.23 -0.11 0.00 0.00 0.08 0.00 0.00 32.23 32.43 1sh4 h LYS 72 CO 0.00 0.32 0.00 -2.37 -0.57 0.00 0.00 179.45 176.83 1sh4 n THR 73 N -4.51 0.66 -0.03 -0.16 5.66 0.80 -3.59 114.28 113.11 1sh4 n THR 73 Ca 0.16 -0.08 0.03 0.00 -3.05 0.00 0.00 64.05 61.12 1sh4 n THR 73 Cb 0.55 -0.80 -0.14 0.00 -1.55 0.00 0.00 70.33 68.39 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 -2.21 0.00 -2.23 1.09 3.72 0.44 -4.99 117.46 113.28 1sh4 n PHE 74 Ca 0.04 0.00 -0.38 0.00 -0.05 0.00 0.00 57.45 57.07 1sh4 n PHE 74 Cb 0.35 -0.56 -0.01 0.00 -0.94 0.00 0.00 39.48 38.31 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 -2.98 3.04 -0.05 4.37 1.01 0.88 -0.56 121.20 126.91 1sh4 s ILE 75 Ca -0.07 0.82 0.06 0.00 0.00 0.00 0.00 60.65 61.46 1sh4 s ILE 75 Cb 0.09 -3.44 -0.09 0.00 0.01 0.00 0.00 42.46 39.04 1sh4 s ILE 75 CO 0.74 0.03 0.06 2.30 0.00 0.00 0.00 174.94 178.07 1sh4 n ILE 76 N -0.28 0.35 0.00 2.92 -5.35 -0.01 -4.84 119.36 112.15 1sh4 n ILE 76 Ca 0.06 -0.26 0.00 0.00 -0.27 0.00 0.00 62.75 62.28 1sh4 n ILE 76 Cb 0.47 -0.52 0.00 0.00 -1.74 0.00 0.00 39.64 37.85 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 2.45 -0.68 3.34 3.28 0.00 -1.11 -4.76 105.19 107.72 1sh4 n GLY 77 Ca -0.09 0.36 -0.18 0.00 0.00 0.00 0.00 46.02 46.12 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 1.37 -0.00 1.61 0.41 -1.26 -0.52 118.70 120.31 1sh4 s GLU 78 Ca 0.00 -1.70 0.04 0.00 -0.41 0.00 0.00 54.97 52.90 1sh4 s GLU 78 Cb 0.00 -0.64 0.12 0.00 -1.78 0.00 0.00 34.13 31.83 1sh4 s GLU 78 CO 0.00 -0.11 1.07 1.47 -0.49 0.00 0.00 175.26 177.20 1sh4 n LEU 79 N -0.45 0.79 -0.22 1.80 -0.00 -0.39 -0.24 117.00 118.30 1sh4 n LEU 79 Ca -0.05 -0.40 0.00 0.00 -0.00 0.00 0.00 56.01 55.57 1sh4 n LEU 79 Cb 0.64 -0.12 0.00 0.00 -0.00 0.00 0.00 43.42 43.94 1sh4 n LEU 79 CO 0.37 0.19 -0.07 1.57 -0.00 0.00 0.00 177.39 179.46 1sh4 n HIS 80 N -0.10 -0.60 1.77 1.47 -0.00 -1.25 -4.08 115.22 112.44 1sh4 n HIS 80 Ca 0.04 0.32 0.15 0.00 -0.00 0.00 0.00 57.72 58.24 1sh4 n HIS 80 Cb 0.13 -1.07 0.83 0.00 -0.00 0.00 0.00 29.99 29.88 1sh4 n HIS 80 CO 0.00 0.00 0.00 -0.35 -0.00 0.00 0.00 176.34 175.99 1sh4 n PRO 81 N -1.42 0.92 -1.16 1.57 -0.04 -1.26 -2.24 135.00 131.37 1sh4 n PRO 81 Ca 0.00 -0.12 -0.25 0.00 -0.04 0.00 0.00 63.50 63.09 1sh4 n PRO 81 Cb 0.04 -1.50 0.13 0.00 -0.04 0.00 0.00 33.50 32.14 1sh4 n PRO 81 CO 0.00 0.00 0.00 -3.47 -0.04 0.00 0.00 175.50 171.99 1sh4 n ASP 82 N -0.93 4.99 0.21 3.54 2.03 -1.26 -4.38 116.55 120.75 1sh4 n ASP 82 Ca 0.20 -3.52 0.00 0.00 0.52 0.00 0.00 54.79 51.99 1sh4 n ASP 82 Cb 0.18 -0.87 0.00 0.00 -0.72 0.00 0.00 41.12 39.71 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 -0.88 -3.06 0.00 1.67 -0.08 -1.22 -5.01 116.55 107.97 1sh4 n ASP 83 Ca 0.55 0.79 0.00 0.00 -1.51 0.00 0.00 54.79 54.62 1sh4 n ASP 83 Cb 1.25 2.91 0.00 0.00 2.34 0.00 0.00 41.12 47.61 1sh4 n ASP 83 CO 0.00 0.00 0.00 0.54 0.12 0.00 0.00 177.20 177.86