#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 0.98 0.12 0.00 -7.23 -1.26 -5.08 120.40 107.92 1sh4 s VAL 4 Ca 0.00 -2.01 -0.14 0.00 -1.81 0.00 0.00 61.98 58.02 1sh4 s VAL 4 Cb 0.00 -1.83 -0.06 0.00 0.56 0.00 0.00 36.38 35.05 1sh4 s VAL 4 CO 0.00 -0.76 1.47 0.50 -0.31 0.00 0.00 175.10 176.00 1sh4 h LYS 5 N 2.82 0.78 -2.72 4.82 3.64 -1.96 -3.50 116.57 120.45 1sh4 h LYS 5 Ca -0.36 -0.38 0.00 0.00 -1.27 0.00 0.00 60.65 58.64 1sh4 h LYS 5 Cb 1.18 -0.00 0.00 0.00 -0.41 0.00 0.00 32.23 33.00 1sh4 h LYS 5 CO 0.64 1.00 -0.68 0.66 -2.27 0.00 0.00 179.45 178.80 1sh4 n TYR 6 N -4.24 -3.18 -3.73 1.91 4.01 -1.26 -5.01 117.16 105.66 1sh4 n TYR 6 Ca -0.03 1.71 -0.19 0.00 -0.16 0.00 0.00 57.90 59.23 1sh4 n TYR 6 Cb 0.45 -2.81 -0.17 0.00 -0.31 0.00 0.00 39.34 36.50 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 -3.96 0.15 0.42 -0.72 1.51 0.76 -4.90 117.35 110.61 1sh4 s TYR 7 Ca 0.00 0.16 -0.24 0.00 -1.01 0.00 0.00 57.07 55.98 1sh4 s TYR 7 Cb 0.00 -0.46 -0.08 0.00 -0.11 0.00 0.00 41.96 41.31 1sh4 s TYR 7 CO 0.00 -0.18 1.11 0.95 -1.11 0.00 0.00 175.55 176.32 1sh4 s THR 8 N 1.80 3.40 0.56 -0.71 -4.23 -1.26 -3.83 115.64 111.36 1sh4 s THR 8 Ca 0.00 1.07 0.29 0.00 -1.18 0.00 0.00 61.69 61.88 1sh4 s THR 8 Cb -0.12 -3.55 0.41 0.00 1.34 0.00 0.00 72.50 70.58 1sh4 s THR 8 CO -0.03 0.01 1.93 0.25 -0.54 0.00 0.00 174.62 176.23 1sh4 h LEU 9 N 2.32 0.00 -0.13 4.79 5.85 -1.96 0.60 115.31 126.78 1sh4 h LEU 9 Ca -0.49 0.00 0.04 0.00 0.84 0.00 0.00 57.88 58.28 1sh4 h LEU 9 Cb 1.23 0.00 -0.07 0.00 0.37 0.00 0.00 40.66 42.19 1sh4 h LEU 9 CO 0.61 0.00 -0.40 -0.08 -0.34 0.00 0.00 178.44 178.23 1sh4 h GLU 10 N 0.00 -0.46 0.23 1.25 4.81 -1.94 0.39 114.58 118.85 1sh4 h GLU 10 Ca 0.28 0.03 -0.01 0.00 -0.13 0.00 0.00 59.36 59.53 1sh4 h GLU 10 Cb 1.26 0.10 0.00 0.00 0.63 0.00 0.00 28.75 30.75 1sh4 h GLU 10 CO -0.00 -0.31 -0.11 1.49 -0.73 0.00 0.00 179.01 179.35 1sh4 h GLU 11 N -0.48 -0.29 -0.81 1.92 4.57 -0.24 -2.21 114.58 117.04 1sh4 h GLU 11 Ca 0.08 0.02 0.17 0.00 -1.18 0.00 0.00 59.36 58.45 1sh4 h GLU 11 Cb 0.61 0.07 -0.11 0.00 -0.16 0.00 0.00 28.75 29.17 1sh4 h GLU 11 CO -0.39 -0.13 0.33 0.82 -1.18 0.00 0.00 179.01 178.46 1sh4 h ILE 12 N -0.40 0.59 -0.40 2.32 2.04 -0.94 0.39 117.51 121.12 1sh4 h ILE 12 Ca -0.03 -0.15 0.04 0.00 1.00 0.00 0.00 64.86 65.72 1sh4 h ILE 12 Cb 0.30 0.13 -0.02 0.00 -0.74 0.00 0.00 36.82 36.49 1sh4 h ILE 12 CO 0.05 0.08 0.27 1.56 0.00 0.00 0.00 178.15 180.11 1sh4 h GLN 13 N 0.43 0.38 0.00 2.37 1.08 0.25 -1.71 115.11 117.91 1sh4 h GLN 13 Ca 0.46 -0.02 0.00 0.00 -1.45 0.00 0.00 58.65 57.64 1sh4 h GLN 13 Cb 0.76 -0.09 0.00 0.00 -0.05 0.00 0.00 27.48 28.11 1sh4 h GLN 13 CO -0.45 0.25 0.00 1.63 -0.95 0.00 0.00 178.83 179.31 1sh4 n LYS 14 N -4.48 0.02 -3.76 1.46 5.02 0.14 -4.06 118.16 112.50 1sh4 n LYS 14 Ca 0.04 0.09 -0.33 0.00 -2.02 0.00 0.00 58.31 56.09 1sh4 n LYS 14 Cb 0.18 -1.53 -0.09 0.00 -0.02 0.00 0.00 35.03 33.57 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 -3.01 3.65 0.00 2.13 3.76 -0.64 -4.87 115.29 116.30 1sh4 s HIS 15 Ca 0.12 -3.08 0.22 0.00 -0.15 0.00 0.00 55.06 52.17 1sh4 s HIS 15 Cb 0.16 -3.04 0.36 0.00 1.11 0.00 0.00 32.58 31.17 1sh4 s HIS 15 CO 0.46 -0.70 1.14 0.27 -0.85 0.00 0.00 174.74 175.06 1sh4 n ASN 16 N 2.50 0.79 -0.10 1.40 6.94 -0.18 -0.40 115.26 126.21 1sh4 n ASN 16 Ca 0.17 -1.99 0.00 0.00 -0.02 0.00 0.00 54.58 52.74 1sh4 n ASN 16 Cb 0.36 -0.25 0.00 0.00 -2.36 0.00 0.00 39.78 37.53 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 0.42 0.00 0.12 0.53 2.85 0.39 -4.80 115.26 114.78 1sh4 n ASN 17 Ca 0.03 -0.10 0.01 0.00 -0.11 0.00 0.00 54.58 54.42 1sh4 n ASN 17 Cb 1.08 0.00 0.34 0.00 1.24 0.00 0.00 39.78 42.44 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 0.22 -0.57 1.20 0.02 -2.00 -0.87 113.55 111.55 1sh4 h SER 18 Ca 0.00 -0.06 0.10 0.00 -0.84 0.00 0.00 61.79 60.99 1sh4 h SER 18 Cb 0.00 -0.06 -0.10 0.00 0.14 0.00 0.00 62.40 62.38 1sh4 h SER 18 CO 0.00 0.46 -0.20 0.29 -1.14 0.00 0.00 176.83 176.24 1sh4 n LYS 19 N -4.19 -0.11 0.00 3.45 4.76 -1.26 -4.75 118.16 116.07 1sh4 n LYS 19 Ca -0.01 0.89 0.00 0.00 -2.87 0.00 0.00 58.31 56.32 1sh4 n LYS 19 Cb 0.34 -1.32 0.00 0.00 -1.84 0.00 0.00 35.03 32.21 1sh4 n LYS 19 CO 0.00 0.00 0.00 0.43 -1.37 0.00 0.00 177.40 176.46 1sh4 n SER 20 N -4.88 0.00 -4.07 4.39 7.64 -0.35 -5.06 113.62 111.29 1sh4 n SER 20 Ca 0.07 0.00 -0.34 0.00 1.01 0.00 0.00 58.87 59.61 1sh4 n SER 20 Cb 0.25 0.00 -0.13 0.00 -1.01 0.00 0.00 64.21 63.32 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 0.00 2.97 0.46 0.44 2.01 -1.07 -0.46 115.64 119.99 1sh4 s THR 21 Ca 0.00 -2.39 -0.02 0.00 0.31 0.00 0.00 61.69 59.59 1sh4 s THR 21 Cb 0.00 -3.06 -0.02 0.00 0.01 0.00 0.00 72.50 69.43 1sh4 s THR 21 CO 0.00 -0.70 0.70 0.26 -0.69 0.00 0.00 174.62 174.19 1sh4 s TRP 22 N 0.77 3.36 0.26 4.92 0.52 0.47 -1.12 118.94 128.12 1sh4 s TRP 22 Ca 0.11 0.45 -0.21 0.00 0.02 0.00 0.00 56.10 56.47 1sh4 s TRP 22 Cb -0.22 -2.28 0.03 0.00 -1.15 0.00 0.00 33.47 29.85 1sh4 s TRP 22 CO -0.05 -0.30 0.69 -0.48 0.02 0.00 0.00 176.95 176.83 1sh4 s LEU 23 N -4.61 -0.28 -0.17 2.99 2.34 2.16 -0.07 118.68 121.04 1sh4 s LEU 23 Ca 0.47 -0.53 0.01 0.00 0.06 0.00 0.00 54.13 54.15 1sh4 s LEU 23 Cb -0.10 2.68 0.02 0.00 -0.56 0.00 0.00 46.19 48.22 1sh4 s LEU 23 CO 0.40 -1.28 -0.20 -0.63 -1.06 0.00 0.00 176.35 173.57 1sh4 s ILE 24 N -3.90 2.11 -0.39 1.48 1.01 -1.10 -0.46 121.20 119.95 1sh4 s ILE 24 Ca 0.10 -0.94 0.04 0.00 0.00 0.00 0.00 60.65 59.85 1sh4 s ILE 24 Cb -0.05 -1.87 0.11 0.00 0.01 0.00 0.00 42.46 40.66 1sh4 s ILE 24 CO 0.04 0.54 0.12 -0.76 0.00 0.00 0.00 174.94 174.88 1sh4 s LEU 25 N 1.11 4.47 -0.55 2.97 1.43 -0.92 -0.59 118.68 126.60 1sh4 s LEU 25 Ca 0.00 -2.39 -0.02 0.00 -1.03 0.00 0.00 54.13 50.70 1sh4 s LEU 25 Cb -0.14 -1.58 -0.02 0.00 0.03 0.00 0.00 46.19 44.48 1sh4 s LEU 25 CO -0.08 -0.34 0.47 1.41 0.23 0.00 0.00 176.35 178.04 1sh4 n HIS 26 N 3.94 -1.17 0.00 0.29 8.25 -1.26 -3.42 115.22 121.84 1sh4 n HIS 26 Ca 0.04 0.44 0.00 0.00 -0.26 0.00 0.00 57.72 57.94 1sh4 n HIS 26 Cb 0.39 -3.40 0.00 0.00 1.12 0.00 0.00 29.99 28.10 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 -2.44 0.00 -2.40 4.41 4.01 -1.26 -4.96 117.16 114.52 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 0.57 -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 3.89 -0.10 -0.72 -0.14 -1.22 -0.33 119.74 121.12 1sh4 s LYS 28 Ca 0.00 1.61 -0.08 0.00 -1.36 0.00 0.00 55.97 56.14 1sh4 s LYS 28 Cb 0.00 -2.40 -0.04 0.00 -1.68 0.00 0.00 37.83 33.71 1sh4 s LYS 28 CO 0.00 -0.40 0.18 0.08 -0.76 0.00 0.00 175.35 174.45 1sh4 s VAL 29 N -1.65 5.44 -0.16 3.17 1.01 0.64 -2.18 120.40 126.67 1sh4 s VAL 29 Ca 0.62 0.29 -0.01 0.00 0.00 0.00 0.00 61.98 62.88 1sh4 s VAL 29 Cb -0.24 -3.44 0.05 0.00 0.00 0.00 0.00 36.38 32.74 1sh4 s VAL 29 CO 0.30 0.61 -0.01 -0.31 0.00 0.00 0.00 175.10 175.68 1sh4 s TYR 30 N -1.04 1.33 -0.30 5.22 1.51 0.39 -0.91 117.35 123.54 1sh4 s TYR 30 Ca 0.16 -0.88 -0.08 0.00 -1.01 0.00 0.00 57.07 55.26 1sh4 s TYR 30 Cb -0.13 -1.14 -0.00 0.00 -0.11 0.00 0.00 41.96 40.58 1sh4 s TYR 30 CO 0.06 -0.57 0.11 0.34 -1.11 0.00 0.00 175.55 174.37 1sh4 s ASP 31 N 1.76 5.29 -0.05 2.29 -1.08 0.41 -0.71 116.67 124.58 1sh4 s ASP 31 Ca 0.00 -0.59 -0.04 0.00 -0.52 0.00 0.00 52.55 51.40 1sh4 s ASP 31 Cb -0.16 -1.93 -0.03 0.00 -1.46 0.00 0.00 42.92 39.35 1sh4 s ASP 31 CO -0.07 -0.18 -0.10 0.18 0.52 0.00 0.00 175.17 175.52 1sh4 n LEU 32 N 4.92 0.75 0.00 -1.34 4.77 -0.28 -4.74 117.00 121.08 1sh4 n LEU 32 Ca -0.14 0.12 0.00 0.00 -0.03 0.00 0.00 56.01 55.95 1sh4 n LEU 32 Cb 0.49 -0.28 0.00 0.00 -2.33 0.00 0.00 43.42 41.30 1sh4 n LEU 32 CO 0.32 -0.05 0.00 0.41 -1.33 0.00 0.00 177.39 176.74 1sh4 n THR 33 N -3.45 0.00 0.06 -5.08 -1.04 -1.25 -0.70 114.28 102.81 1sh4 n THR 33 Ca -0.12 0.00 -0.19 0.00 -2.04 0.00 0.00 64.05 61.70 1sh4 n THR 33 Cb 0.48 0.00 -0.14 0.00 -1.82 0.00 0.00 70.33 68.85 1sh4 n THR 33 CO 0.00 0.00 0.00 0.11 -0.64 0.00 0.00 175.07 174.54 1sh4 h LYS 34 N 0.00 0.29 -0.77 -2.82 1.79 -1.94 -3.37 116.57 109.75 1sh4 h LYS 34 Ca 0.00 -0.50 0.17 0.00 -2.18 0.00 0.00 60.65 58.15 1sh4 h LYS 34 Cb 0.00 0.18 -0.05 0.00 -1.58 0.00 0.00 32.23 30.79 1sh4 h LYS 34 CO 0.00 1.16 0.52 0.35 -1.08 0.00 0.00 179.45 180.40 1sh4 h PHE 35 N 0.08 0.38 -0.62 -1.35 3.57 -1.31 0.22 116.94 117.91 1sh4 h PHE 35 Ca -0.30 0.01 0.11 0.00 3.53 0.00 0.00 57.97 61.33 1sh4 h PHE 35 Cb 2.05 -0.12 -0.11 0.00 2.79 0.00 0.00 35.95 40.56 1sh4 h PHE 35 CO 0.07 0.13 -0.19 1.28 -2.23 0.00 0.00 178.31 177.38 1sh4 n LEU 36 N -4.45 -0.29 0.24 0.59 4.77 -1.26 -0.12 117.00 116.49 1sh4 n LEU 36 Ca 0.15 1.08 0.08 0.00 -0.03 0.00 0.00 56.01 57.29 1sh4 n LEU 36 Cb 0.62 -0.30 0.61 0.00 -2.33 0.00 0.00 43.42 42.03 1sh4 n LEU 36 CO 0.33 -1.01 0.97 -0.33 -1.33 0.00 0.00 177.39 176.02 1sh4 h GLU 37 N 0.00 0.00 0.00 3.23 5.08 -0.81 -3.27 114.58 118.82 1sh4 h GLU 37 Ca 0.27 0.00 -0.35 0.00 -1.00 0.00 0.00 59.36 58.28 1sh4 h GLU 37 Cb 0.43 0.00 -0.06 0.00 0.50 0.00 0.00 28.75 29.62 1sh4 h GLU 37 CO -0.64 0.12 -2.23 -1.91 -1.00 0.00 0.00 179.01 173.35 1sh4 n GLU 38 N -4.19 0.50 -1.70 2.33 2.13 0.83 -5.03 120.64 115.50 1sh4 n GLU 38 Ca -0.03 0.17 -0.55 0.00 0.66 0.00 0.00 57.16 57.41 1sh4 n GLU 38 Cb 0.20 -1.35 -0.07 0.00 0.27 0.00 0.00 31.44 30.49 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 -3.61 2.12 0.27 4.31 -0.00 0.45 -4.89 115.22 113.87 1sh4 n HIS 39 Ca -0.41 0.40 0.13 0.00 0.46 0.00 0.00 57.72 58.30 1sh4 n HIS 39 Cb 0.85 -2.51 0.75 0.00 -0.12 0.00 0.00 29.99 28.96 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 7.71 0.00 0.00 1.57 0.13 -1.94 0.70 132.00 140.17 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 0.96 0.11 0.00 0.41 -0.23 0.00 0.00 178.00 179.24 1sh4 n GLY 41 N -0.65 -1.03 0.00 1.56 0.00 -1.26 -5.00 105.19 98.81 1sh4 n GLY 41 Ca -0.02 0.07 0.00 0.00 0.00 0.00 0.00 46.02 46.07 1sh4 n GLY 41 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 1sh4 n GLY 42 N -0.46 2.34 0.13 -0.02 0.00 0.24 -4.67 105.19 102.75 1sh4 n GLY 42 Ca 0.01 -1.88 -0.08 0.00 0.00 0.00 0.00 46.02 44.07 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 -0.21 0.00 1.61 9.09 -1.77 -3.32 114.58 119.98 1sh4 h GLU 43 Ca 0.00 0.01 -0.07 0.00 0.05 0.00 0.00 59.36 59.35 1sh4 h GLU 43 Cb 0.00 0.05 -0.01 0.00 -1.65 0.00 0.00 28.75 27.14 1sh4 h GLU 43 CO 0.00 0.14 -0.34 0.93 0.05 0.00 0.00 179.01 179.79 1sh4 h GLU 44 N -0.96 0.00 0.00 1.06 4.39 -1.90 0.51 114.58 117.68 1sh4 h GLU 44 Ca -0.02 0.00 -0.04 0.00 0.34 0.00 0.00 59.36 59.64 1sh4 h GLU 44 Cb 0.45 0.00 -0.01 0.00 -0.10 0.00 0.00 28.75 29.09 1sh4 h GLU 44 CO 0.04 0.34 -0.18 1.25 -1.16 0.00 0.00 179.01 179.30 1sh4 h HIS 45 N 0.00 0.00 -0.07 4.33 2.76 -1.83 0.28 115.15 120.62 1sh4 h HIS 45 Ca -0.00 0.00 -0.17 0.00 -2.20 0.00 0.00 60.37 58.00 1sh4 h HIS 45 Cb 0.68 0.00 0.01 0.00 1.55 0.00 0.00 27.41 29.65 1sh4 h HIS 45 CO 0.00 0.18 -0.62 -0.07 -1.30 0.00 0.00 177.93 176.12 1sh4 h LEU 46 N 0.00 0.66 -0.53 0.26 3.38 -1.05 -3.24 115.31 114.79 1sh4 h LEU 46 Ca -0.00 -0.69 -0.01 0.00 0.09 0.00 0.00 57.88 57.27 1sh4 h LEU 46 Cb 0.75 -0.20 -0.02 0.00 0.09 0.00 0.00 40.66 41.28 1sh4 h LEU 46 CO 0.02 1.25 0.28 -0.09 0.09 0.00 0.00 178.44 179.99 1sh4 h ARG 47 N 0.12 0.74 -0.88 1.13 2.43 -0.62 0.20 114.38 117.51 1sh4 h ARG 47 Ca -0.06 -0.09 0.20 0.00 -0.81 0.00 0.00 59.98 59.22 1sh4 h ARG 47 Cb 1.28 -0.14 -0.16 0.00 -0.42 0.00 0.00 29.97 30.53 1sh4 h ARG 47 CO 0.12 0.58 -0.09 1.49 -1.51 0.00 0.00 179.97 180.57 1sh4 h GLU 48 N 0.71 0.03 0.16 0.20 4.81 -0.57 -1.54 114.58 118.37 1sh4 h GLU 48 Ca 0.18 -0.00 -0.29 0.00 -0.13 0.00 0.00 59.36 59.12 1sh4 h GLU 48 Cb 0.06 -0.01 0.01 0.00 0.63 0.00 0.00 28.75 29.45 1sh4 h GLU 48 CO -0.03 0.02 -1.30 1.96 -0.73 0.00 0.00 179.01 178.93 1sh4 h GLN 49 N 0.03 0.34 -6.61 1.92 1.08 -1.41 -3.49 115.11 106.97 1sh4 h GLN 49 Ca 0.47 -0.58 -0.55 0.00 -1.45 0.00 0.00 58.65 56.54 1sh4 h GLN 49 Cb 0.83 0.21 0.20 0.00 -0.05 0.00 0.00 27.48 28.68 1sh4 h GLN 49 CO -0.84 1.28 -0.60 0.00 -0.95 0.00 0.00 178.83 177.71 1sh4 n ALA 50 N -2.58 -2.23 0.00 3.87 0.00 0.64 -4.02 120.51 116.19 1sh4 n ALA 50 Ca -0.10 -0.38 0.00 0.00 0.00 0.00 0.00 53.44 52.96 1sh4 n ALA 50 Cb 1.04 -1.76 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 1.80 0.59 0.00 0.00 0.00 0.90 -4.79 105.19 103.68 1sh4 n GLY 51 Ca 0.08 0.00 0.00 0.00 0.00 0.00 0.00 46.02 46.10 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 -1.83 4.10 1.69 -0.02 0.00 -1.25 -2.21 105.19 105.67 1sh4 n GLY 52 Ca 0.00 -0.97 -0.00 0.00 0.00 0.00 0.00 46.02 45.04 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 -4.87 -0.86 1.61 2.03 -1.25 -4.66 116.55 108.55 1sh4 n ASP 53 Ca 0.00 0.84 0.02 0.00 0.52 0.00 0.00 54.79 56.17 1sh4 n ASP 53 Cb 0.00 -2.98 0.01 0.00 -0.72 0.00 0.00 41.12 37.43 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 0.85 2.16 0.01 -1.67 0.00 0.25 -4.67 120.51 117.44 1sh4 n ALA 54 Ca -0.03 -1.56 -0.13 0.00 0.00 0.00 0.00 53.44 51.72 1sh4 n ALA 54 Cb 0.05 -0.58 -0.09 0.00 0.00 0.00 0.00 19.45 18.82 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 6.76 1.25 0.22 0.00 2.02 -1.82 0.14 112.91 121.48 1sh4 h THR 55 Ca -0.08 -0.89 -0.00 0.00 0.77 0.00 0.00 66.41 66.21 1sh4 h THR 55 Cb 1.57 1.84 -0.01 0.00 -1.74 0.00 0.00 68.15 69.81 1sh4 h THR 55 CO 0.04 0.23 -0.17 -0.08 0.37 0.00 0.00 175.52 175.91 1sh4 h GLU 56 N -0.42 -0.38 -0.54 6.66 4.81 -1.92 -2.03 114.58 120.77 1sh4 h GLU 56 Ca -0.00 0.03 0.01 0.00 -0.13 0.00 0.00 59.36 59.26 1sh4 h GLU 56 Cb 0.40 0.09 -0.03 0.00 0.63 0.00 0.00 28.75 29.84 1sh4 h GLU 56 CO 0.01 -0.25 0.35 -0.97 -0.73 0.00 0.00 179.01 177.41 1sh4 h ASN 57 N -0.39 0.59 -0.35 1.04 -0.73 -1.92 0.24 115.58 114.05 1sh4 h ASN 57 Ca -0.01 -0.01 0.07 0.00 1.87 0.00 0.00 56.30 58.22 1sh4 h ASN 57 Cb 0.35 -0.14 -0.02 0.00 0.27 0.00 0.00 38.32 38.78 1sh4 h ASN 57 CO -0.01 0.42 0.24 0.15 -0.37 0.00 0.00 177.43 177.87 1sh4 h PHE 58 N 0.70 0.18 0.01 0.67 3.57 -0.56 -0.47 116.94 121.05 1sh4 h PHE 58 Ca 0.20 0.00 -0.34 0.00 3.53 0.00 0.00 57.97 61.37 1sh4 h PHE 58 Cb -0.05 -0.06 -0.06 0.00 2.79 0.00 0.00 35.95 38.57 1sh4 h PHE 58 CO -0.05 0.10 -2.10 -1.91 -2.23 0.00 0.00 178.31 172.12 1sh4 n GLU 59 N -4.47 0.67 0.17 1.11 4.07 -0.78 0.11 120.64 121.52 1sh4 n GLU 59 Ca 0.05 0.15 -0.14 0.00 -0.06 0.00 0.00 57.16 57.15 1sh4 n GLU 59 Cb 0.30 -1.64 -0.08 0.00 -0.06 0.00 0.00 31.44 29.96 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 0.01 -0.32 -0.24 4.31 3.58 -0.35 -2.30 116.42 121.10 1sh4 h ASP 60 Ca -0.44 0.01 -0.02 0.00 0.42 0.00 0.00 57.03 57.01 1sh4 h ASP 60 Cb 2.11 0.09 -0.01 0.00 1.72 0.00 0.00 39.33 43.23 1sh4 h ASP 60 CO 0.04 -0.22 0.09 0.58 -2.88 0.00 0.00 179.24 176.85 1sh4 h VAL 61 N -0.36 1.17 -4.09 2.25 2.07 -1.25 -3.48 116.25 112.57 1sh4 h VAL 61 Ca -0.03 -0.54 0.00 0.00 0.82 0.00 0.00 66.70 66.95 1sh4 h VAL 61 Cb 0.28 1.08 0.00 0.00 -1.52 0.00 0.00 31.29 31.13 1sh4 h VAL 61 CO 0.05 0.18 -0.04 0.61 0.02 0.00 0.00 177.57 178.38 1sh4 n GLY 62 N -0.70 -0.78 0.00 2.17 0.00 0.12 -4.98 105.19 101.01 1sh4 n GLY 62 Ca -0.03 0.19 0.00 0.00 0.00 0.00 0.00 46.02 46.18 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 -1.18 0.00 0.00 1.61 8.25 -0.71 -4.96 115.22 118.23 1sh4 n HIS 63 Ca 0.01 0.00 0.00 0.00 -0.26 0.00 0.00 57.72 57.47 1sh4 n HIS 63 Cb 0.45 0.00 0.00 0.00 1.12 0.00 0.00 29.99 31.56 1sh4 n HIS 63 CO 0.00 0.00 0.00 -1.13 0.64 0.00 0.00 176.34 175.85 1sh4 n SER 64 N 0.00 0.00 0.07 0.41 3.41 -1.26 0.55 113.62 116.79 1sh4 n SER 64 Ca 0.00 0.00 -0.12 0.00 -0.26 0.00 0.00 58.87 58.49 1sh4 n SER 64 Cb 0.00 0.00 -0.06 0.00 -0.26 0.00 0.00 64.21 63.89 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 0.00 0.86 -0.87 6.66 1.35 -1.98 0.74 112.91 119.66 1sh4 h THR 65 Ca 0.00 0.00 0.16 0.00 -0.55 0.00 0.00 66.41 66.02 1sh4 h THR 65 Cb 0.00 0.86 -0.16 0.00 -1.73 0.00 0.00 68.15 67.12 1sh4 h THR 65 CO 0.00 0.00 -0.27 -0.78 -0.25 0.00 0.00 175.52 174.22 1sh4 h ASP 66 N -0.13 -1.01 -0.31 5.36 1.82 -2.04 0.30 116.42 120.41 1sh4 h ASP 66 Ca 0.01 0.27 -0.14 0.00 -0.39 0.00 0.00 57.03 56.79 1sh4 h ASP 66 Cb 0.13 0.60 -0.01 0.00 0.68 0.00 0.00 39.33 40.73 1sh4 h ASP 66 CO -0.03 -0.29 -0.30 0.00 -1.61 0.00 0.00 179.24 177.00 1sh4 h ALA 67 N 1.66 0.74 -0.45 -0.78 0.00 -1.88 0.22 119.26 118.77 1sh4 h ALA 67 Ca 0.38 -0.41 -0.04 0.00 0.00 0.00 0.00 54.91 54.84 1sh4 h ALA 67 Cb 0.62 -0.14 -0.02 0.00 0.00 0.00 0.00 17.79 18.26 1sh4 h ALA 67 CO -0.90 0.66 0.14 0.00 0.00 0.00 0.00 179.25 179.15 1sh4 h ARG 68 N 0.70 0.70 -0.27 0.00 -0.00 0.03 -2.22 114.38 113.33 1sh4 h ARG 68 Ca 0.08 -0.15 -0.14 0.00 -0.50 0.00 0.00 59.98 59.27 1sh4 h ARG 68 Cb 0.85 -0.10 -0.01 0.00 0.00 0.00 0.00 29.97 30.71 1sh4 h ARG 68 CO 0.07 0.67 -0.41 1.49 0.00 0.00 0.00 179.97 181.80 1sh4 h GLU 69 N 0.59 0.64 -0.72 0.04 4.81 -0.09 -1.44 114.58 118.41 1sh4 h GLU 69 Ca 0.15 -0.33 0.13 0.00 -0.13 0.00 0.00 59.36 59.18 1sh4 h GLU 69 Cb 0.26 0.01 -0.09 0.00 0.63 0.00 0.00 28.75 29.56 1sh4 h GLU 69 CO -0.00 0.93 0.27 1.25 -0.73 0.00 0.00 179.01 180.72 1sh4 h LEU 70 N 0.52 0.23 -0.35 1.64 5.85 -0.49 -2.81 115.31 119.91 1sh4 h LEU 70 Ca 0.04 0.11 0.00 0.00 0.84 0.00 0.00 57.88 58.87 1sh4 h LEU 70 Cb 0.93 0.09 0.00 0.00 0.37 0.00 0.00 40.66 42.05 1sh4 h LEU 70 CO 0.08 0.10 0.00 -1.54 -0.34 0.00 0.00 178.44 176.74 1sh4 n SER 71 N -5.02 0.27 -0.32 1.25 3.41 -0.54 -0.24 113.62 112.42 1sh4 n SER 71 Ca 0.13 0.58 0.19 0.00 -0.26 0.00 0.00 58.87 59.50 1sh4 n SER 71 Cb 0.39 -0.63 0.44 0.00 -0.26 0.00 0.00 64.21 64.15 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 0.51 -0.00 4.33 1.57 -1.54 0.32 116.57 121.76 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 0.34 -0.02 -2.37 -0.57 0.00 0.00 179.45 176.82 1sh4 n THR 73 N -4.67 0.00 -0.03 -0.16 5.66 0.67 -3.78 114.28 111.96 1sh4 n THR 73 Ca 0.24 -0.00 0.02 0.00 -3.05 0.00 0.00 64.05 61.26 1sh4 n THR 73 Cb 0.74 -0.46 -0.11 0.00 -1.55 0.00 0.00 70.33 68.95 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 -1.44 0.00 -2.23 1.09 3.72 0.44 -5.00 117.46 114.03 1sh4 n PHE 74 Ca 0.09 0.00 -0.36 0.00 -0.05 0.00 0.00 57.45 57.12 1sh4 n PHE 74 Cb 0.32 -0.46 -0.00 0.00 -0.94 0.00 0.00 39.48 38.39 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 -2.75 3.06 -0.04 4.37 1.01 0.84 -0.44 121.20 127.26 1sh4 s ILE 75 Ca -0.06 0.75 0.05 0.00 0.00 0.00 0.00 60.65 61.39 1sh4 s ILE 75 Cb 0.07 -3.36 -0.07 0.00 0.01 0.00 0.00 42.46 39.11 1sh4 s ILE 75 CO 0.59 -0.06 0.05 2.30 0.00 0.00 0.00 174.94 177.82 1sh4 n ILE 76 N -0.79 0.25 0.00 2.92 -5.35 -0.09 -4.82 119.36 111.48 1sh4 n ILE 76 Ca 0.09 -0.19 0.00 0.00 -0.27 0.00 0.00 62.75 62.37 1sh4 n ILE 76 Cb 0.49 -0.47 0.00 0.00 -1.74 0.00 0.00 39.64 37.92 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 2.52 -0.61 3.33 3.28 0.00 -1.16 -4.66 105.19 107.89 1sh4 n GLY 77 Ca -0.06 0.26 -0.17 0.00 0.00 0.00 0.00 46.02 46.04 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 1.35 0.00 1.61 2.02 -1.26 -0.26 118.70 122.15 1sh4 s GLU 78 Ca 0.00 -1.68 0.12 0.00 0.02 0.00 0.00 54.97 53.43 1sh4 s GLU 78 Cb 0.00 -0.63 0.68 0.00 0.10 0.00 0.00 34.13 34.28 1sh4 s GLU 78 CO 0.00 -0.10 1.25 -0.11 0.02 0.00 0.00 175.26 176.32 1sh4 n LEU 79 N -0.43 0.00 -0.48 1.80 7.94 0.55 -0.17 117.00 126.21 1sh4 n LEU 79 Ca -0.05 0.15 0.00 0.00 -1.11 0.00 0.00 56.01 55.00 1sh4 n LEU 79 Cb 0.64 -0.15 0.00 0.00 0.53 0.00 0.00 43.42 44.44 1sh4 n LEU 79 CO 0.37 -0.09 -0.14 1.57 -1.11 0.00 0.00 177.39 177.99 1sh4 n HIS 80 N -1.15 -1.33 1.32 1.96 -0.00 -1.25 -4.33 115.22 110.43 1sh4 n HIS 80 Ca 0.08 0.71 0.13 0.00 -0.00 0.00 0.00 57.72 58.63 1sh4 n HIS 80 Cb 0.07 -1.73 0.69 0.00 -0.00 0.00 0.00 29.99 29.02 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 -1.05 0.45 -0.53 1.57 -0.04 -1.26 -3.31 135.00 130.83 1sh4 n PRO 81 Ca 0.00 0.03 0.05 0.00 -0.04 0.00 0.00 63.50 63.54 1sh4 n PRO 81 Cb 0.01 -1.50 0.25 0.00 -0.04 0.00 0.00 33.50 32.23 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 -1.24 3.84 0.00 3.54 2.03 -1.26 -4.14 116.55 119.31 1sh4 n ASP 82 Ca 0.14 -2.51 0.00 0.00 0.52 0.00 0.00 54.79 52.93 1sh4 n ASP 82 Cb 0.19 -0.58 0.00 0.00 -0.72 0.00 0.00 41.12 40.01 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 0.27 0.00 1.67 -0.08 -1.22 -5.05 116.55 112.61 1sh4 n ASP 83 Ca 0.18 0.00 0.00 0.00 -1.51 0.00 0.00 54.79 53.46 1sh4 n ASP 83 Cb 0.80 0.00 0.00 0.00 2.34 0.00 0.00 41.12 44.26 1sh4 n ASP 83 CO 0.00 0.00 0.00 0.54 0.12 0.00 0.00 177.20 177.86