#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 0.47 -0.41 0.00 -7.23 -1.26 -5.13 120.40 106.84 1sh4 s VAL 4 Ca 0.00 -1.66 -0.12 0.00 -1.81 0.00 0.00 61.98 58.39 1sh4 s VAL 4 Cb 0.00 -1.32 0.04 0.00 0.56 0.00 0.00 36.38 35.66 1sh4 s VAL 4 CO 0.00 -0.80 0.27 -0.75 -0.31 0.00 0.00 175.10 173.51 1sh4 s LYS 5 N -3.26 2.83 0.54 4.82 2.20 -1.26 -5.01 119.74 120.60 1sh4 s LYS 5 Ca 0.04 -1.20 -0.20 0.00 -0.36 0.00 0.00 55.97 54.26 1sh4 s LYS 5 Cb 0.02 -3.86 -0.06 0.00 -1.51 0.00 0.00 37.83 32.42 1sh4 s LYS 5 CO -0.05 -0.82 1.15 0.71 -0.36 0.00 0.00 175.35 175.98 1sh4 s TYR 6 N 1.57 2.65 -0.06 4.03 2.02 -1.26 -2.25 117.35 124.05 1sh4 s TYR 6 Ca 0.03 1.54 0.01 0.00 -0.37 0.00 0.00 57.07 58.28 1sh4 s TYR 6 Cb -0.21 -3.34 0.02 0.00 -0.40 0.00 0.00 41.96 38.03 1sh4 s TYR 6 CO 0.06 -1.68 -0.08 0.71 -1.57 0.00 0.00 175.55 172.99 1sh4 s TYR 7 N -1.70 1.08 0.52 2.71 1.51 0.90 -4.87 117.35 117.50 1sh4 s TYR 7 Ca 0.72 -0.37 -0.20 0.00 -1.01 0.00 0.00 57.07 56.21 1sh4 s TYR 7 Cb -0.26 -0.86 -0.07 0.00 -0.11 0.00 0.00 41.96 40.66 1sh4 s TYR 7 CO 0.29 -0.24 1.12 0.95 -1.11 0.00 0.00 175.55 176.56 1sh4 s THR 8 N 0.85 3.28 0.57 -0.71 -4.23 -1.26 -3.44 115.64 110.70 1sh4 s THR 8 Ca -0.12 0.82 0.29 0.00 -1.18 0.00 0.00 61.69 61.50 1sh4 s THR 8 Cb -0.15 -3.34 0.40 0.00 1.34 0.00 0.00 72.50 70.76 1sh4 s THR 8 CO 0.01 -0.15 1.92 0.25 -0.54 0.00 0.00 174.62 176.11 1sh4 h LEU 9 N 1.38 0.00 -0.19 4.79 5.85 -1.95 0.54 115.31 125.73 1sh4 h LEU 9 Ca -0.50 0.00 0.05 0.00 0.84 0.00 0.00 57.88 58.27 1sh4 h LEU 9 Cb 1.25 0.00 -0.07 0.00 0.37 0.00 0.00 40.66 42.21 1sh4 h LEU 9 CO 0.58 0.00 -0.40 -0.08 -0.34 0.00 0.00 178.44 178.19 1sh4 h GLU 10 N 0.00 -0.42 0.63 1.25 4.81 -1.96 0.47 114.58 119.35 1sh4 h GLU 10 Ca 0.26 0.03 -0.02 0.00 -0.13 0.00 0.00 59.36 59.49 1sh4 h GLU 10 Cb 1.23 0.10 -0.01 0.00 0.63 0.00 0.00 28.75 30.70 1sh4 h GLU 10 CO -0.00 -0.28 -0.41 1.49 -0.73 0.00 0.00 179.01 179.08 1sh4 h GLU 11 N -0.44 -0.95 -0.91 1.92 4.57 -0.34 -2.55 114.58 115.89 1sh4 h GLU 11 Ca 0.09 0.06 0.22 0.00 -1.18 0.00 0.00 59.36 58.55 1sh4 h GLU 11 Cb 0.60 0.21 -0.12 0.00 -0.16 0.00 0.00 28.75 29.29 1sh4 h GLU 11 CO -0.43 -0.63 0.44 0.82 -1.18 0.00 0.00 179.01 178.03 1sh4 h ILE 12 N -0.98 0.52 0.00 2.32 2.04 -1.02 0.26 117.51 120.65 1sh4 h ILE 12 Ca -0.08 -0.16 -0.02 0.00 1.00 0.00 0.00 64.86 65.60 1sh4 h ILE 12 Cb 0.80 0.01 -0.00 0.00 -0.74 0.00 0.00 36.82 36.89 1sh4 h ILE 12 CO 0.06 0.09 -0.09 1.56 0.00 0.00 0.00 178.15 179.77 1sh4 h GLN 13 N 0.47 0.00 0.00 2.37 1.08 0.35 -2.18 115.11 117.20 1sh4 h GLN 13 Ca 0.56 0.00 0.00 0.00 -1.45 0.00 0.00 58.65 57.76 1sh4 h GLN 13 Cb 1.04 0.00 0.00 0.00 -0.05 0.00 0.00 27.48 28.47 1sh4 h GLN 13 CO -0.50 0.09 -0.24 0.87 -0.95 0.00 0.00 178.83 178.11 1sh4 h LYS 14 N 0.00 0.00 -3.61 1.46 1.57 -0.21 -3.41 116.57 112.38 1sh4 h LYS 14 Ca -0.00 0.00 -0.76 0.00 -1.87 0.00 0.00 60.65 58.02 1sh4 h LYS 14 Cb 0.24 0.00 -0.30 0.00 0.08 0.00 0.00 32.23 32.25 1sh4 h LYS 14 CO 0.01 0.00 0.08 -1.01 -0.57 0.00 0.00 179.45 177.96 1sh4 s HIS 15 N -3.16 3.87 -0.37 -1.35 3.76 -0.82 -4.78 115.29 112.44 1sh4 s HIS 15 Ca 0.08 -2.52 0.12 0.00 -0.15 0.00 0.00 55.06 52.58 1sh4 s HIS 15 Cb 0.11 -3.60 0.41 0.00 1.11 0.00 0.00 32.58 30.60 1sh4 s HIS 15 CO 0.66 -0.90 1.35 0.27 -0.85 0.00 0.00 174.74 175.27 1sh4 n ASN 16 N 3.20 -1.25 0.00 1.40 0.23 -0.99 -0.28 115.26 117.57 1sh4 n ASN 16 Ca 0.17 -2.40 0.00 0.00 -0.53 0.00 0.00 54.58 51.82 1sh4 n ASN 16 Cb 0.41 0.69 0.00 0.00 -2.08 0.00 0.00 39.78 38.80 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 -0.79 0.81 -0.02 0.53 2.85 0.13 -4.96 115.26 113.81 1sh4 n ASN 17 Ca -0.05 0.00 -0.09 0.00 -0.11 0.00 0.00 54.58 54.33 1sh4 n ASN 17 Cb 0.85 0.00 -0.14 0.00 1.24 0.00 0.00 39.78 41.73 1sh4 n ASN 17 CO 0.00 0.00 0.00 -1.20 -2.11 0.00 0.00 177.26 173.95 1sh4 n SER 18 N 0.00 0.90 -0.27 1.20 7.64 -1.26 -4.10 113.62 117.73 1sh4 n SER 18 Ca 0.00 0.40 -0.05 0.00 1.01 0.00 0.00 58.87 60.23 1sh4 n SER 18 Cb 0.00 -0.07 -0.03 0.00 -1.01 0.00 0.00 64.21 63.09 1sh4 n SER 18 CO 0.00 0.00 0.00 0.29 -3.01 0.00 0.00 175.04 172.32 1sh4 n LYS 19 N -3.06 -0.25 -3.54 1.43 4.76 -1.26 -4.80 118.16 111.44 1sh4 n LYS 19 Ca -0.18 1.01 -0.08 0.00 -2.87 0.00 0.00 58.31 56.20 1sh4 n LYS 19 Cb 1.05 -1.49 -0.03 0.00 -1.84 0.00 0.00 35.03 32.72 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 -5.30 -0.31 -0.47 4.39 0.01 -1.26 -5.08 113.70 105.69 1sh4 s SER 20 Ca -0.08 0.10 0.03 0.00 1.31 0.00 0.00 55.95 57.30 1sh4 s SER 20 Cb 0.09 0.31 0.16 0.00 0.21 0.00 0.00 66.02 66.79 1sh4 s SER 20 CO 0.43 -0.46 0.32 -0.89 0.41 0.00 0.00 173.24 173.06 1sh4 s THR 21 N -2.46 1.09 0.71 1.44 2.01 -1.26 -0.69 115.64 116.49 1sh4 s THR 21 Ca 0.04 -2.79 -0.11 0.00 0.31 0.00 0.00 61.69 59.14 1sh4 s THR 21 Cb -0.01 -1.75 0.02 0.00 0.01 0.00 0.00 72.50 70.76 1sh4 s THR 21 CO -0.06 -1.06 1.08 0.26 -0.69 0.00 0.00 174.62 174.15 1sh4 s TRP 22 N 0.00 3.22 0.22 4.92 0.52 0.62 -1.05 118.94 127.40 1sh4 s TRP 22 Ca 0.25 1.20 -0.22 0.00 0.02 0.00 0.00 56.10 57.35 1sh4 s TRP 22 Cb -0.10 -2.97 0.04 0.00 -1.15 0.00 0.00 33.47 29.30 1sh4 s TRP 22 CO -0.10 -1.24 0.69 -0.48 0.02 0.00 0.00 176.95 175.84 1sh4 s LEU 23 N -5.46 -0.37 -0.15 2.99 2.34 1.57 0.14 118.68 119.74 1sh4 s LEU 23 Ca 0.58 -0.36 0.00 0.00 0.06 0.00 0.00 54.13 54.42 1sh4 s LEU 23 Cb -0.12 2.64 -0.00 0.00 -0.56 0.00 0.00 46.19 48.14 1sh4 s LEU 23 CO 0.53 -1.17 -0.16 -0.63 -1.06 0.00 0.00 176.35 173.87 1sh4 s ILE 24 N -3.81 2.66 -0.27 1.48 1.01 -1.13 -0.27 121.20 120.87 1sh4 s ILE 24 Ca 0.07 -0.78 0.01 0.00 0.00 0.00 0.00 60.65 59.95 1sh4 s ILE 24 Cb -0.04 -2.12 0.05 0.00 0.01 0.00 0.00 42.46 40.37 1sh4 s ILE 24 CO -0.01 0.52 -0.06 -0.76 0.00 0.00 0.00 174.94 174.62 1sh4 s LEU 25 N 0.76 3.60 -1.14 2.97 1.43 0.25 -0.41 118.68 126.14 1sh4 s LEU 25 Ca -0.06 -1.31 -0.04 0.00 -1.03 0.00 0.00 54.13 51.69 1sh4 s LEU 25 Cb -0.15 -1.62 -0.03 0.00 0.03 0.00 0.00 46.19 44.42 1sh4 s LEU 25 CO 0.01 -0.21 0.93 1.41 0.23 0.00 0.00 176.35 178.71 1sh4 n HIS 26 N 4.52 -2.27 0.00 0.29 8.25 -1.26 -2.22 115.22 122.53 1sh4 n HIS 26 Ca -0.14 0.87 0.00 0.00 -0.26 0.00 0.00 57.72 58.19 1sh4 n HIS 26 Cb 0.43 -4.54 0.00 0.00 1.12 0.00 0.00 29.99 27.00 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 -3.76 0.00 -2.96 4.41 4.01 -1.26 -4.97 117.16 112.63 1sh4 n TYR 27 Ca -0.19 0.00 -0.38 0.00 -0.16 0.00 0.00 57.90 57.17 1sh4 n TYR 27 Cb 0.65 -0.40 -0.06 0.00 -0.31 0.00 0.00 39.34 39.22 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 4.50 -0.05 -0.72 1.02 -0.94 -0.55 119.74 122.99 1sh4 s LYS 28 Ca 0.00 1.13 -0.03 0.00 0.02 0.00 0.00 55.97 57.09 1sh4 s LYS 28 Cb 0.00 -3.05 -0.04 0.00 -0.52 0.00 0.00 37.83 34.22 1sh4 s LYS 28 CO 0.00 0.46 0.12 0.08 -0.92 0.00 0.00 175.35 175.09 1sh4 s VAL 29 N -1.36 5.15 -0.16 3.17 1.01 0.54 -0.58 120.40 128.17 1sh4 s VAL 29 Ca 0.41 -0.13 -0.02 0.00 0.00 0.00 0.00 61.98 62.24 1sh4 s VAL 29 Cb -0.20 -3.32 0.05 0.00 0.00 0.00 0.00 36.38 32.90 1sh4 s VAL 29 CO 0.25 0.45 0.02 -0.31 0.00 0.00 0.00 175.10 175.50 1sh4 s TYR 30 N -1.16 0.94 -0.41 5.22 2.02 0.63 -0.50 117.35 124.09 1sh4 s TYR 30 Ca 0.21 -0.65 -0.10 0.00 -0.37 0.00 0.00 57.07 56.16 1sh4 s TYR 30 Cb -0.12 -0.97 0.06 0.00 -0.40 0.00 0.00 41.96 40.53 1sh4 s TYR 30 CO 0.11 -0.53 0.25 0.34 -1.57 0.00 0.00 175.55 174.16 1sh4 s ASP 31 N 1.89 5.70 -0.06 2.29 -1.08 -0.87 -0.58 116.67 123.96 1sh4 s ASP 31 Ca 0.01 -1.32 0.10 0.00 -0.52 0.00 0.00 52.55 50.82 1sh4 s ASP 31 Cb -0.15 -2.01 0.22 0.00 -1.46 0.00 0.00 42.92 39.52 1sh4 s ASP 31 CO -0.07 -0.49 1.16 0.18 0.52 0.00 0.00 175.17 176.47 1sh4 n LEU 32 N 4.96 2.60 -0.58 -1.34 4.77 -0.21 -4.84 117.00 122.36 1sh4 n LEU 32 Ca -0.11 -2.41 0.44 0.00 -0.03 0.00 0.00 56.01 53.90 1sh4 n LEU 32 Cb 0.44 -0.24 0.69 0.00 -2.33 0.00 0.00 43.42 41.98 1sh4 n LEU 32 CO 0.39 0.63 1.24 0.41 -1.33 0.00 0.00 177.39 178.73 1sh4 n THR 33 N -0.48 -0.04 -0.08 -5.08 -1.04 -1.26 0.08 114.28 106.37 1sh4 n THR 33 Ca 0.10 1.35 -0.13 0.00 -2.04 0.00 0.00 64.05 63.32 1sh4 n THR 33 Cb 0.48 -2.24 -0.14 0.00 -1.82 0.00 0.00 70.33 66.61 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 -3.82 0.68 -0.05 -2.82 5.02 -1.26 -4.25 118.16 111.66 1sh4 n LYS 34 Ca 0.38 0.12 0.09 0.00 -2.02 0.00 0.00 58.31 56.88 1sh4 n LYS 34 Cb 1.68 -1.59 0.48 0.00 -0.02 0.00 0.00 35.03 35.57 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 0.01 0.46 -0.63 2.13 3.57 -0.73 0.24 116.94 121.98 1sh4 h PHE 35 Ca -0.50 0.01 0.16 0.00 3.53 0.00 0.00 57.97 61.17 1sh4 h PHE 35 Cb 2.09 -0.15 -0.12 0.00 2.79 0.00 0.00 35.95 40.56 1sh4 h PHE 35 CO 0.02 0.24 -0.05 1.28 -2.23 0.00 0.00 178.31 177.57 1sh4 n LEU 36 N -4.47 -0.13 0.17 0.59 4.77 -0.72 -0.23 117.00 116.98 1sh4 n LEU 36 Ca 0.07 1.08 0.01 0.00 -0.03 0.00 0.00 56.01 57.15 1sh4 n LEU 36 Cb 0.25 -0.37 0.30 0.00 -2.33 0.00 0.00 43.42 41.28 1sh4 n LEU 36 CO 0.34 -1.07 0.66 -0.33 -1.33 0.00 0.00 177.39 175.66 1sh4 h GLU 37 N 0.00 0.00 0.00 3.23 5.08 -1.18 -3.17 114.58 118.54 1sh4 h GLU 37 Ca 0.35 0.00 -0.42 0.00 -1.00 0.00 0.00 59.36 58.29 1sh4 h GLU 37 Cb 0.67 0.00 -0.07 0.00 0.50 0.00 0.00 28.75 29.85 1sh4 h GLU 37 CO -0.62 0.44 -2.50 -1.91 -1.00 0.00 0.00 179.01 173.43 1sh4 n GLU 38 N -3.99 0.62 -1.69 2.33 2.13 0.68 -5.02 120.64 115.70 1sh4 n GLU 38 Ca -0.02 0.20 -0.54 0.00 0.66 0.00 0.00 57.16 57.46 1sh4 n GLU 38 Cb 0.47 -1.50 -0.06 0.00 0.27 0.00 0.00 31.44 30.62 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 -3.70 2.13 0.26 4.31 -0.00 0.48 -4.88 115.22 113.82 1sh4 n HIS 39 Ca -0.50 0.34 0.12 0.00 0.46 0.00 0.00 57.72 58.15 1sh4 n HIS 39 Cb 0.94 -2.53 0.72 0.00 -0.12 0.00 0.00 29.99 28.99 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 8.13 0.00 0.00 1.57 0.13 -1.94 0.15 132.00 140.04 1sh4 h PRO 40 Ca -0.46 0.00 -0.01 0.00 -0.87 0.00 0.00 66.00 64.66 1sh4 h PRO 40 Cb 1.30 0.00 -0.00 0.00 0.13 0.00 0.00 31.00 32.43 1sh4 h PRO 40 CO 0.96 0.12 -0.03 0.78 -0.23 0.00 0.00 178.00 179.60 1sh4 h GLY 41 N 0.73 0.00 0.00 1.56 0.00 -1.99 -3.49 103.07 99.88 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 -1.17 2.28 0.08 4.60 0.00 0.54 -4.56 105.19 106.96 1sh4 n GLY 42 Ca -0.03 -1.97 -0.14 0.00 0.00 0.00 0.00 46.02 43.88 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 0.11 -0.95 1.61 9.09 -1.77 -3.31 114.58 119.37 1sh4 h GLU 43 Ca 0.00 -0.10 0.00 0.00 0.05 0.00 0.00 59.36 59.31 1sh4 h GLU 43 Cb 0.00 0.03 -0.05 0.00 -1.65 0.00 0.00 28.75 27.08 1sh4 h GLU 43 CO 0.00 0.81 0.61 0.93 0.05 0.00 0.00 179.01 181.41 1sh4 h GLU 44 N -0.55 1.26 0.00 1.06 4.39 -1.89 0.20 114.58 119.06 1sh4 h GLU 44 Ca -0.01 -0.09 -0.01 0.00 0.34 0.00 0.00 59.36 59.58 1sh4 h GLU 44 Cb 0.85 -0.28 -0.00 0.00 -0.10 0.00 0.00 28.75 29.22 1sh4 h GLU 44 CO 0.03 0.86 -0.07 1.25 -1.16 0.00 0.00 179.01 179.92 1sh4 h HIS 45 N 1.29 0.00 0.21 4.33 2.76 -1.80 0.29 115.15 122.24 1sh4 h HIS 45 Ca 0.34 0.00 -0.34 0.00 -2.20 0.00 0.00 60.37 58.18 1sh4 h HIS 45 Cb -0.11 0.00 0.02 0.00 1.55 0.00 0.00 27.41 28.87 1sh4 h HIS 45 CO -0.00 0.07 -1.60 -0.07 -1.30 0.00 0.00 177.93 175.03 1sh4 h LEU 46 N 0.00 0.71 -0.43 0.26 3.38 -0.97 -3.35 115.31 114.91 1sh4 h LEU 46 Ca -0.00 -0.93 -0.10 0.00 0.09 0.00 0.00 57.88 56.94 1sh4 h LEU 46 Cb 0.50 -0.23 -0.01 0.00 0.09 0.00 0.00 40.66 41.01 1sh4 h LEU 46 CO 0.01 1.74 -0.12 -0.09 0.09 0.00 0.00 178.44 180.07 1sh4 h ARG 47 N 0.09 0.84 -0.86 1.13 2.43 0.18 0.17 114.38 118.35 1sh4 h ARG 47 Ca -0.30 -0.33 0.14 0.00 -0.81 0.00 0.00 59.98 58.67 1sh4 h ARG 47 Cb 2.10 -0.04 -0.14 0.00 -0.42 0.00 0.00 29.97 31.47 1sh4 h ARG 47 CO 0.22 0.96 -0.33 -1.91 -1.51 0.00 0.00 179.97 177.40 1sh4 n GLU 48 N -4.28 -0.20 0.08 0.20 2.13 0.95 -1.27 120.64 118.26 1sh4 n GLU 48 Ca -0.01 1.33 -0.17 0.00 0.66 0.00 0.00 57.16 58.97 1sh4 n GLU 48 Cb 0.39 -1.97 -0.09 0.00 0.27 0.00 0.00 31.44 30.04 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 0.47 -6.35 5.31 1.08 -1.55 -3.49 115.11 110.59 1sh4 h GLN 49 Ca 0.31 -0.58 -0.62 0.00 -1.45 0.00 0.00 58.65 56.31 1sh4 h GLN 49 Cb 0.52 0.18 0.12 0.00 -0.05 0.00 0.00 27.48 28.26 1sh4 h GLN 49 CO -0.86 1.22 -0.17 0.00 -0.95 0.00 0.00 178.83 178.07 1sh4 n ALA 50 N -2.59 -1.12 0.00 3.87 0.00 0.54 -3.87 120.51 117.34 1sh4 n ALA 50 Ca -0.09 0.31 0.00 0.00 0.00 0.00 0.00 53.44 53.66 1sh4 n ALA 50 Cb 0.92 -1.86 0.00 0.00 0.00 0.00 0.00 19.45 18.50 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 1.55 0.81 0.00 0.00 0.00 0.12 -4.77 105.19 102.90 1sh4 n GLY 51 Ca 0.12 0.00 0.00 0.00 0.00 0.00 0.00 46.02 46.14 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 -0.79 -1.29 0.00 -0.02 0.00 -1.25 -3.37 105.19 98.48 1sh4 n GLY 52 Ca 0.00 -1.28 0.00 0.00 0.00 0.00 0.00 46.02 44.74 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 -0.26 1.61 -0.08 -1.24 -3.12 116.55 116.47 1sh4 n ASP 53 Ca 0.00 0.00 0.02 0.00 -1.51 0.00 0.00 54.79 53.30 1sh4 n ASP 53 Cb 0.00 0.00 0.03 0.00 2.34 0.00 0.00 41.12 43.49 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 1.86 0.08 -1.67 0.00 0.46 -4.78 120.51 116.45 1sh4 n ALA 54 Ca 0.00 -1.27 -0.13 0.00 0.00 0.00 0.00 53.44 52.04 1sh4 n ALA 54 Cb 0.00 -0.33 -0.08 0.00 0.00 0.00 0.00 19.45 19.04 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 3.99 0.98 -0.27 0.00 2.02 -1.87 0.87 112.91 118.62 1sh4 h THR 55 Ca 0.00 -0.38 0.01 0.00 0.77 0.00 0.00 66.41 66.82 1sh4 h THR 55 Cb 1.15 1.22 -0.02 0.00 -1.74 0.00 0.00 68.15 68.76 1sh4 h THR 55 CO 0.00 0.09 0.15 -0.08 0.37 0.00 0.00 175.52 176.05 1sh4 h GLU 56 N -0.33 0.30 -0.63 6.66 4.81 -1.91 0.42 114.58 123.90 1sh4 h GLU 56 Ca -0.02 -0.02 -0.06 0.00 -0.13 0.00 0.00 59.36 59.13 1sh4 h GLU 56 Cb 0.27 -0.07 -0.03 0.00 0.63 0.00 0.00 28.75 29.56 1sh4 h GLU 56 CO 0.03 0.20 0.15 -0.97 -0.73 0.00 0.00 179.01 177.68 1sh4 h ASN 57 N 0.31 0.96 -0.14 1.04 -0.73 -1.90 0.13 115.58 115.25 1sh4 h ASN 57 Ca 0.11 -0.24 0.04 0.00 1.87 0.00 0.00 56.30 58.09 1sh4 h ASN 57 Cb 0.02 -0.25 -0.05 0.00 0.27 0.00 0.00 38.32 38.31 1sh4 h ASN 57 CO -0.06 0.95 -0.15 0.15 -0.37 0.00 0.00 177.43 177.94 1sh4 h PHE 58 N 0.93 -0.38 0.00 0.67 3.57 -0.22 -3.31 116.94 118.20 1sh4 h PHE 58 Ca 0.20 0.02 -0.24 0.00 3.53 0.00 0.00 57.97 61.48 1sh4 h PHE 58 Cb 0.36 0.19 -0.04 0.00 2.79 0.00 0.00 35.95 39.25 1sh4 h PHE 58 CO 0.03 -0.22 -1.61 0.39 -2.23 0.00 0.00 178.31 174.67 1sh4 n GLU 59 N -5.30 0.63 0.23 1.11 -0.58 0.08 -0.30 120.64 116.51 1sh4 n GLU 59 Ca -0.03 0.25 -0.17 0.00 -0.42 0.00 0.00 57.16 56.79 1sh4 n GLU 59 Cb 0.21 -1.79 -0.09 0.00 -0.57 0.00 0.00 31.44 29.21 1sh4 n GLU 59 CO 0.00 0.00 0.00 0.22 -0.48 0.00 0.00 177.13 176.87 1sh4 h ASP 60 N 0.00 -1.33 -0.23 1.62 3.58 -0.84 -2.42 116.42 116.80 1sh4 h ASP 60 Ca -0.24 0.12 -0.06 0.00 0.42 0.00 0.00 57.03 57.27 1sh4 h ASP 60 Cb 1.83 0.46 -0.01 0.00 1.72 0.00 0.00 39.33 43.33 1sh4 h ASP 60 CO 0.06 -0.60 -0.10 1.62 -2.88 0.00 0.00 179.24 177.35 1sh4 h VAL 61 N -0.87 1.30 -1.92 2.25 3.04 -1.72 -3.50 116.25 114.82 1sh4 h VAL 61 Ca -0.03 -1.16 0.19 0.00 -1.01 0.00 0.00 66.70 64.69 1sh4 h VAL 61 Cb 0.80 1.57 -0.10 0.00 -2.01 0.00 0.00 31.29 31.55 1sh4 h VAL 61 CO -0.13 0.36 -0.68 0.61 -1.01 0.00 0.00 177.57 176.72 1sh4 n GLY 62 N -0.05 -2.96 0.00 3.17 0.00 0.59 -5.07 105.19 100.86 1sh4 n GLY 62 Ca -0.04 -1.23 0.00 0.00 0.00 0.00 0.00 46.02 44.74 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 -3.32 0.00 -0.13 1.61 8.25 -1.26 -4.90 115.22 115.48 1sh4 n HIS 63 Ca -0.05 0.00 0.00 0.00 -0.26 0.00 0.00 57.72 57.41 1sh4 n HIS 63 Cb 0.38 -0.05 0.00 0.00 1.12 0.00 0.00 29.99 31.44 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 -0.23 0.00 -0.09 0.41 7.64 -1.26 0.45 113.62 120.54 1sh4 n SER 64 Ca 0.00 0.00 -0.06 0.00 1.01 0.00 0.00 58.87 59.82 1sh4 n SER 64 Cb 0.00 -0.25 0.00 0.00 -1.01 0.00 0.00 64.21 62.95 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 -0.09 0.62 -0.71 0.44 1.35 -2.01 -0.79 112.91 111.73 1sh4 h THR 65 Ca 0.00 0.00 0.10 0.00 -0.55 0.00 0.00 66.41 65.96 1sh4 h THR 65 Cb 0.00 0.62 -0.11 0.00 -1.73 0.00 0.00 68.15 66.93 1sh4 h THR 65 CO 0.00 0.00 -0.30 -0.67 -0.25 0.00 0.00 175.52 174.30 1sh4 n ASP 66 N -5.29 -0.51 -0.06 5.36 -0.08 -1.26 -0.16 116.55 114.55 1sh4 n ASP 66 Ca 0.01 1.25 -0.12 0.00 -1.51 0.00 0.00 54.79 54.41 1sh4 n ASP 66 Cb 0.20 -0.27 0.00 0.00 2.34 0.00 0.00 41.12 43.40 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 0.88 0.58 -0.73 -1.67 0.00 -1.65 0.20 119.26 116.88 1sh4 h ALA 67 Ca 0.23 -0.50 -0.02 0.00 0.00 0.00 0.00 54.91 54.62 1sh4 h ALA 67 Cb 0.40 -0.09 -0.03 0.00 0.00 0.00 0.00 17.79 18.07 1sh4 h ALA 67 CO -0.70 0.68 0.36 0.00 0.00 0.00 0.00 179.25 179.58 1sh4 h ARG 68 N 0.61 1.03 -0.15 0.00 -0.00 0.20 -1.62 114.38 114.45 1sh4 h ARG 68 Ca 0.02 -0.14 -0.12 0.00 -0.50 0.00 0.00 59.98 59.25 1sh4 h ARG 68 Cb 1.08 -0.19 0.00 0.00 0.00 0.00 0.00 29.97 30.86 1sh4 h ARG 68 CO 0.11 0.79 -0.37 1.49 0.00 0.00 0.00 179.97 181.98 1sh4 h GLU 69 N 1.03 0.52 -0.97 0.04 4.81 -0.18 -2.76 114.58 117.06 1sh4 h GLU 69 Ca 0.25 -0.36 0.28 0.00 -0.13 0.00 0.00 59.36 59.40 1sh4 h GLU 69 Cb 0.09 0.05 -0.14 0.00 0.63 0.00 0.00 28.75 29.39 1sh4 h GLU 69 CO -0.03 0.97 0.50 1.25 -0.73 0.00 0.00 179.01 180.97 1sh4 h LEU 70 N 0.14 0.45 -1.07 1.64 7.12 -0.48 -0.84 115.31 122.27 1sh4 h LEU 70 Ca -0.00 0.17 0.17 0.00 0.13 0.00 0.00 57.88 58.35 1sh4 h LEU 70 Cb 0.99 0.13 -0.10 0.00 -0.53 0.00 0.00 40.66 41.15 1sh4 h LEU 70 CO 0.08 -0.07 0.62 0.77 -0.13 0.00 0.00 178.44 179.71 1sh4 h SER 71 N 0.38 0.78 -0.99 1.25 4.64 -0.98 0.21 113.55 118.83 1sh4 h SER 71 Ca 0.66 0.08 0.16 0.00 -0.47 0.00 0.00 61.79 62.22 1sh4 h SER 71 Cb 1.40 -0.07 -0.10 0.00 -0.31 0.00 0.00 62.40 63.32 1sh4 h SER 71 CO -0.57 0.33 0.60 0.11 -0.87 0.00 0.00 176.83 176.43 1sh4 h LYS 72 N 0.79 0.80 -0.27 4.77 1.57 -1.23 0.22 116.57 123.22 1sh4 h LYS 72 Ca 0.54 -0.05 0.00 0.00 -1.87 0.00 0.00 60.65 59.27 1sh4 h LYS 72 Cb 0.81 -0.18 0.00 0.00 0.08 0.00 0.00 32.23 32.94 1sh4 h LYS 72 CO -0.32 0.53 0.00 -2.37 -0.57 0.00 0.00 179.45 176.72 1sh4 n THR 73 N -4.73 0.35 0.00 -0.16 5.66 0.68 -3.79 114.28 112.29 1sh4 n THR 73 Ca 0.21 -0.53 0.07 0.00 -3.05 0.00 0.00 64.05 60.75 1sh4 n THR 73 Cb 0.49 0.65 -0.11 0.00 -1.55 0.00 0.00 70.33 69.82 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 0.88 0.00 -1.08 1.09 3.72 -0.10 -5.02 117.46 116.94 1sh4 n PHE 74 Ca 0.17 0.00 -0.33 0.00 -0.05 0.00 0.00 57.45 57.25 1sh4 n PHE 74 Cb 0.46 -0.31 0.13 0.00 -0.94 0.00 0.00 39.48 38.82 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 -2.94 2.20 0.00 4.37 1.01 0.58 -2.06 121.20 124.37 1sh4 s ILE 75 Ca -0.05 0.08 0.00 0.00 0.00 0.00 0.00 60.65 60.68 1sh4 s ILE 75 Cb 0.09 -2.42 0.00 0.00 0.01 0.00 0.00 42.46 40.14 1sh4 s ILE 75 CO 0.56 -0.07 0.00 2.30 0.00 0.00 0.00 174.94 177.74 1sh4 n ILE 76 N -3.44 0.00 0.00 2.92 -5.35 0.34 -4.77 119.36 109.06 1sh4 n ILE 76 Ca 0.13 0.00 0.00 0.00 -0.27 0.00 0.00 62.75 62.61 1sh4 n ILE 76 Cb 0.51 0.42 0.00 0.00 -1.74 0.00 0.00 39.64 38.83 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 2.19 -0.46 3.34 3.28 0.00 -1.18 -4.48 105.19 107.88 1sh4 n GLY 77 Ca 0.00 0.09 -0.17 0.00 0.00 0.00 0.00 46.02 45.93 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 1.38 0.00 1.61 8.01 -0.95 -0.34 118.70 128.40 1sh4 s GLU 78 Ca 0.00 -1.71 0.23 0.00 0.01 0.00 0.00 54.97 53.50 1sh4 s GLU 78 Cb 0.00 -0.55 1.38 0.00 -4.31 0.00 0.00 34.13 30.65 1sh4 s GLU 78 CO 0.00 -0.15 1.75 -0.11 0.01 0.00 0.00 175.26 176.76 1sh4 n LEU 79 N -0.45 0.00 -0.80 1.80 7.94 0.29 -0.07 117.00 125.70 1sh4 n LEU 79 Ca -0.04 0.00 0.03 0.00 -1.11 0.00 0.00 56.01 54.89 1sh4 n LEU 79 Cb 0.65 0.00 -0.02 0.00 0.53 0.00 0.00 43.42 44.58 1sh4 n LEU 79 CO 0.37 0.00 -0.28 1.57 -1.11 0.00 0.00 177.39 177.94 1sh4 n HIS 80 N -1.00 -2.18 0.21 1.96 -0.00 -1.22 -4.35 115.22 108.65 1sh4 n HIS 80 Ca 0.17 1.19 0.11 0.00 -0.00 0.00 0.00 57.72 59.20 1sh4 n HIS 80 Cb 0.08 -2.04 0.17 0.00 -0.00 0.00 0.00 29.99 28.20 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 -0.17 0.00 -1.49 1.57 0.13 -1.95 -3.34 132.00 126.75 1sh4 h PRO 81 Ca -0.03 0.00 -0.48 0.00 -0.87 0.00 0.00 66.00 64.62 1sh4 h PRO 81 Cb 0.58 0.00 -0.19 0.00 0.13 0.00 0.00 31.00 31.51 1sh4 h PRO 81 CO 0.01 0.04 0.58 -3.47 -0.23 0.00 0.00 178.00 174.93 1sh4 n ASP 82 N -3.11 6.88 0.15 1.44 2.03 -1.26 -3.60 116.55 119.07 1sh4 n ASP 82 Ca 0.04 -3.33 0.00 0.00 0.52 0.00 0.00 54.79 52.02 1sh4 n ASP 82 Cb 0.54 -1.07 0.00 0.00 -0.72 0.00 0.00 41.12 39.87 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 0.04 -2.18 0.00 1.67 -0.08 -1.26 -5.02 116.55 109.72 1sh4 n ASP 83 Ca 0.44 0.55 0.00 0.00 -1.51 0.00 0.00 54.79 54.27 1sh4 n ASP 83 Cb 0.57 2.18 0.00 0.00 2.34 0.00 0.00 41.12 46.21 1sh4 n ASP 83 CO 0.00 0.00 0.00 -1.14 0.12 0.00 0.00 177.20 176.18