#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1sh4 n VAL 4 N 0.00 0.00 0.06 0.00 3.14 -1.26 -4.77 118.33 115.50 1sh4 n VAL 4 Ca 0.00 0.30 -0.22 0.00 -2.96 0.00 0.00 64.34 61.46 1sh4 n VAL 4 Cb 0.00 -0.62 -0.15 0.00 -1.06 0.00 0.00 33.84 32.02 1sh4 n VAL 4 CO 0.00 0.00 0.00 0.50 -6.46 0.00 0.00 176.83 170.87 1sh4 h LYS 5 N -0.89 0.36 -2.95 1.45 3.64 -1.95 -3.51 116.57 112.73 1sh4 h LYS 5 Ca -0.05 -0.62 0.00 0.00 -1.27 0.00 0.00 60.65 58.70 1sh4 h LYS 5 Cb 0.87 0.23 0.00 0.00 -0.41 0.00 0.00 32.23 32.92 1sh4 h LYS 5 CO 0.03 1.28 -0.76 0.66 -2.27 0.00 0.00 179.45 178.40 1sh4 n TYR 6 N -3.56 -3.43 -3.70 1.91 4.01 -1.26 -4.99 117.16 106.14 1sh4 n TYR 6 Ca -0.25 1.85 -0.16 0.00 -0.16 0.00 0.00 57.90 59.17 1sh4 n TYR 6 Cb 1.07 -2.97 -0.16 0.00 -0.31 0.00 0.00 39.34 36.97 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 -4.61 -0.09 0.42 -0.72 2.02 0.92 -4.87 117.35 110.41 1sh4 s TYR 7 Ca 0.00 0.43 -0.26 0.00 -0.37 0.00 0.00 57.07 56.87 1sh4 s TYR 7 Cb 0.00 -0.26 -0.09 0.00 -0.40 0.00 0.00 41.96 41.21 1sh4 s TYR 7 CO 0.00 -0.20 1.35 0.95 -1.57 0.00 0.00 175.55 176.08 1sh4 s THR 8 N 1.81 2.43 0.48 -0.71 -4.23 -1.26 -3.61 115.64 110.55 1sh4 s THR 8 Ca -0.01 0.39 0.24 0.00 -1.18 0.00 0.00 61.69 61.12 1sh4 s THR 8 Cb -0.12 -3.23 0.42 0.00 1.34 0.00 0.00 72.50 70.91 1sh4 s THR 8 CO -0.05 0.06 1.90 0.25 -0.54 0.00 0.00 174.62 176.24 1sh4 h LEU 9 N 2.60 0.19 -0.60 4.79 6.46 -1.95 0.59 115.31 127.38 1sh4 h LEU 9 Ca -0.50 0.02 0.11 0.00 -0.12 0.00 0.00 57.88 57.39 1sh4 h LEU 9 Cb 1.25 -0.02 -0.12 0.00 -0.73 0.00 0.00 40.66 41.05 1sh4 h LEU 9 CO 0.62 0.08 -0.33 -0.08 -0.62 0.00 0.00 178.44 178.11 1sh4 h GLU 10 N 0.19 -0.15 0.13 1.25 4.81 -1.94 0.47 114.58 119.34 1sh4 h GLU 10 Ca 0.41 0.01 -0.01 0.00 -0.13 0.00 0.00 59.36 59.64 1sh4 h GLU 10 Cb 1.32 0.03 0.00 0.00 0.63 0.00 0.00 28.75 30.73 1sh4 h GLU 10 CO -0.08 -0.10 -0.06 1.49 -0.73 0.00 0.00 179.01 179.53 1sh4 h GLU 11 N -0.15 -0.16 -0.97 1.92 4.57 -0.24 -3.03 114.58 116.51 1sh4 h GLU 11 Ca 0.24 0.01 0.20 0.00 -1.18 0.00 0.00 59.36 58.63 1sh4 h GLU 11 Cb 0.55 0.04 -0.11 0.00 -0.16 0.00 0.00 28.75 29.07 1sh4 h GLU 11 CO -0.69 0.08 0.56 0.82 -1.18 0.00 0.00 179.01 178.60 1sh4 h ILE 12 N -0.39 0.65 -0.40 2.32 2.04 -0.48 0.20 117.51 121.45 1sh4 h ILE 12 Ca -0.02 -0.23 0.07 0.00 1.00 0.00 0.00 64.86 65.69 1sh4 h ILE 12 Cb 0.32 -0.08 -0.02 0.00 -0.74 0.00 0.00 36.82 36.30 1sh4 h ILE 12 CO 0.03 0.12 0.27 1.56 0.00 0.00 0.00 178.15 180.13 1sh4 h GLN 13 N 0.67 0.20 0.00 2.37 1.08 0.11 -1.23 115.11 118.32 1sh4 h GLN 13 Ca 0.57 -0.01 -0.10 0.00 -1.45 0.00 0.00 58.65 57.65 1sh4 h GLN 13 Cb 0.94 -0.05 -0.01 0.00 -0.05 0.00 0.00 27.48 28.31 1sh4 h GLN 13 CO -0.41 0.13 -0.50 0.87 -0.95 0.00 0.00 178.83 177.97 1sh4 h LYS 14 N 0.21 0.00 -4.07 1.46 1.57 -0.57 -3.37 116.57 111.79 1sh4 h LYS 14 Ca 0.18 0.00 -0.75 0.00 -1.87 0.00 0.00 60.65 58.20 1sh4 h LYS 14 Cb 0.45 0.00 -0.18 0.00 0.08 0.00 0.00 32.23 32.57 1sh4 h LYS 14 CO -0.03 0.50 1.49 0.72 -0.57 0.00 0.00 179.45 181.56 1sh4 n HIS 15 N -3.71 4.07 -2.08 -1.35 8.25 -0.46 -4.35 115.22 115.59 1sh4 n HIS 15 Ca -0.01 -3.14 -0.05 0.00 -0.26 0.00 0.00 57.72 54.25 1sh4 n HIS 15 Cb 0.55 -2.00 -0.06 0.00 1.12 0.00 0.00 29.99 29.61 1sh4 n HIS 15 CO 0.00 0.00 0.00 0.27 0.64 0.00 0.00 176.34 177.25 1sh4 n ASN 16 N 4.45 -0.74 0.00 0.41 0.23 -1.04 -0.40 115.26 118.16 1sh4 n ASN 16 Ca 0.36 -2.00 0.00 0.00 -0.53 0.00 0.00 54.58 52.41 1sh4 n ASN 16 Cb 0.39 0.23 0.00 0.00 -2.08 0.00 0.00 39.78 38.32 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 0.04 0.00 0.00 0.53 2.85 -1.22 -4.96 115.26 112.49 1sh4 n ASN 17 Ca -0.23 0.00 0.00 0.00 -0.11 0.00 0.00 54.58 54.24 1sh4 n ASN 17 Cb 0.76 0.00 0.00 0.00 1.24 0.00 0.00 39.78 41.78 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 4.26 -0.26 1.20 7.64 -1.26 -4.74 113.62 120.45 1sh4 n SER 18 Ca 0.00 0.00 0.03 0.00 1.01 0.00 0.00 58.87 59.91 1sh4 n SER 18 Cb 0.00 0.50 0.09 0.00 -1.01 0.00 0.00 64.21 63.78 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 -1.69 -0.08 -3.62 1.43 4.76 -1.26 -4.68 118.16 113.01 1sh4 n LYS 19 Ca 0.00 1.11 -0.09 0.00 -2.87 0.00 0.00 58.31 56.46 1sh4 n LYS 19 Cb 0.35 -1.65 -0.06 0.00 -1.84 0.00 0.00 35.03 31.83 1sh4 n LYS 19 CO 0.00 0.00 0.00 0.45 -1.37 0.00 0.00 177.40 176.48 1sh4 s SER 20 N -5.20 -0.39 -0.31 4.39 0.15 -1.26 -5.08 113.70 106.01 1sh4 s SER 20 Ca -0.11 0.64 0.03 0.00 0.70 0.00 0.00 55.95 57.22 1sh4 s SER 20 Cb 0.18 0.61 0.08 0.00 -1.71 0.00 0.00 66.02 65.19 1sh4 s SER 20 CO 0.55 -0.20 -0.01 -0.89 1.20 0.00 0.00 173.24 173.89 1sh4 s THR 21 N -0.26 2.18 0.46 6.45 2.01 -1.26 -2.50 115.64 122.71 1sh4 s THR 21 Ca 0.02 -2.04 0.00 0.00 0.31 0.00 0.00 61.69 59.98 1sh4 s THR 21 Cb -0.03 -2.49 0.00 0.00 0.01 0.00 0.00 72.50 69.99 1sh4 s THR 21 CO -0.04 -0.39 0.69 0.26 -0.69 0.00 0.00 174.62 174.44 1sh4 s TRP 22 N 1.01 3.19 0.21 4.92 0.52 0.46 -1.20 118.94 128.05 1sh4 s TRP 22 Ca 0.04 0.22 -0.20 0.00 0.02 0.00 0.00 56.10 56.18 1sh4 s TRP 22 Cb -0.19 -2.37 0.03 0.00 -1.15 0.00 0.00 33.47 29.79 1sh4 s TRP 22 CO -0.07 -0.42 0.60 -0.48 0.02 0.00 0.00 176.95 176.59 1sh4 s LEU 23 N -4.59 -0.18 -0.16 2.99 2.34 2.86 -0.02 118.68 121.93 1sh4 s LEU 23 Ca 0.49 -0.42 0.01 0.00 0.06 0.00 0.00 54.13 54.28 1sh4 s LEU 23 Cb -0.10 2.42 0.01 0.00 -0.56 0.00 0.00 46.19 47.96 1sh4 s LEU 23 CO 0.38 -1.13 -0.18 -0.63 -1.06 0.00 0.00 176.35 173.74 1sh4 s ILE 24 N -3.86 2.38 -0.33 1.48 1.01 -0.54 -0.51 121.20 120.82 1sh4 s ILE 24 Ca 0.08 -0.86 0.01 0.00 0.00 0.00 0.00 60.65 59.89 1sh4 s ILE 24 Cb -0.03 -1.99 0.10 0.00 0.01 0.00 0.00 42.46 40.55 1sh4 s ILE 24 CO -0.02 0.53 0.09 -0.76 0.00 0.00 0.00 174.94 174.78 1sh4 s LEU 25 N 0.96 3.25 -0.48 2.97 1.43 -0.66 -0.58 118.68 125.58 1sh4 s LEU 25 Ca -0.03 -1.91 -0.02 0.00 -1.03 0.00 0.00 54.13 51.14 1sh4 s LEU 25 Cb -0.15 -1.17 -0.02 0.00 0.03 0.00 0.00 46.19 44.88 1sh4 s LEU 25 CO -0.04 -0.39 0.41 1.41 0.23 0.00 0.00 176.35 177.97 1sh4 n HIS 26 N 4.52 -1.03 0.00 0.29 8.25 -1.26 -3.35 115.22 122.64 1sh4 n HIS 26 Ca 0.01 0.38 0.00 0.00 -0.26 0.00 0.00 57.72 57.85 1sh4 n HIS 26 Cb 0.41 -3.25 0.00 0.00 1.12 0.00 0.00 29.99 28.27 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 -2.29 0.00 -2.75 4.41 4.01 -1.26 -4.96 117.16 114.33 1sh4 n TYR 27 Ca -0.06 0.00 -0.34 0.00 -0.16 0.00 0.00 57.90 57.34 1sh4 n TYR 27 Cb 0.56 -0.10 -0.06 0.00 -0.31 0.00 0.00 39.34 39.43 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 4.24 -0.10 -0.72 1.02 -1.21 -1.17 119.74 121.80 1sh4 s LYS 28 Ca 0.00 1.24 -0.05 0.00 0.02 0.00 0.00 55.97 57.17 1sh4 s LYS 28 Cb 0.00 -2.34 -0.04 0.00 -0.52 0.00 0.00 37.83 34.93 1sh4 s LYS 28 CO 0.00 -0.03 0.11 0.08 -0.92 0.00 0.00 175.35 174.59 1sh4 s VAL 29 N -1.98 5.20 -0.17 3.17 1.01 0.14 -1.65 120.40 126.12 1sh4 s VAL 29 Ca 0.60 0.05 -0.02 0.00 0.00 0.00 0.00 61.98 62.61 1sh4 s VAL 29 Cb -0.13 -3.26 0.05 0.00 0.00 0.00 0.00 36.38 33.03 1sh4 s VAL 29 CO 0.18 0.59 0.01 -0.31 0.00 0.00 0.00 175.10 175.56 1sh4 s TYR 30 N -1.02 1.14 -0.28 5.22 1.51 0.33 -0.73 117.35 123.52 1sh4 s TYR 30 Ca 0.16 -0.80 -0.09 0.00 -1.01 0.00 0.00 57.07 55.33 1sh4 s TYR 30 Cb -0.12 -1.06 -0.02 0.00 -0.11 0.00 0.00 41.96 40.65 1sh4 s TYR 30 CO 0.05 -0.56 0.12 0.34 -1.11 0.00 0.00 175.55 174.39 1sh4 s ASP 31 N 1.82 5.40 -0.03 2.29 -1.08 0.31 -0.86 116.67 124.52 1sh4 s ASP 31 Ca 0.00 -0.35 -0.01 0.00 -0.52 0.00 0.00 52.55 51.68 1sh4 s ASP 31 Cb -0.16 -1.97 -0.02 0.00 -1.46 0.00 0.00 42.92 39.31 1sh4 s ASP 31 CO -0.07 -0.11 -0.03 0.18 0.52 0.00 0.00 175.17 175.65 1sh4 n LEU 32 N 4.96 1.54 0.00 -1.34 4.77 -0.34 -4.73 117.00 121.85 1sh4 n LEU 32 Ca -0.15 0.01 0.00 0.00 -0.03 0.00 0.00 56.01 55.84 1sh4 n LEU 32 Cb 0.50 -0.10 0.00 0.00 -2.33 0.00 0.00 43.42 41.50 1sh4 n LEU 32 CO 0.32 0.29 0.00 0.41 -1.33 0.00 0.00 177.39 177.09 1sh4 n THR 33 N -2.88 0.00 -0.05 -5.08 -1.04 -1.26 -0.61 114.28 103.37 1sh4 n THR 33 Ca -0.06 0.00 -0.15 0.00 -2.04 0.00 0.00 64.05 61.80 1sh4 n THR 33 Cb 0.55 0.00 -0.13 0.00 -1.82 0.00 0.00 70.33 68.93 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 0.05 -0.98 -2.82 1.79 -1.95 -3.38 116.57 109.27 1sh4 h LYS 34 Ca 0.00 -0.08 0.25 0.00 -2.18 0.00 0.00 60.65 58.64 1sh4 h LYS 34 Cb 0.00 0.03 -0.07 0.00 -1.58 0.00 0.00 32.23 30.61 1sh4 h LYS 34 CO 0.00 1.03 0.66 0.35 -1.08 0.00 0.00 179.45 180.41 1sh4 h PHE 35 N -0.89 0.41 -0.36 -1.35 3.57 -1.26 0.20 116.94 117.26 1sh4 h PHE 35 Ca -0.02 0.01 0.03 0.00 3.53 0.00 0.00 57.97 61.53 1sh4 h PHE 35 Cb 1.09 -0.12 -0.04 0.00 2.79 0.00 0.00 35.95 39.66 1sh4 h PHE 35 CO 0.26 0.07 -0.20 1.28 -2.23 0.00 0.00 178.31 177.49 1sh4 n LEU 36 N -4.46 -0.36 0.28 0.59 4.77 -1.26 -0.16 117.00 116.39 1sh4 n LEU 36 Ca 0.22 0.63 0.15 0.00 -0.03 0.00 0.00 56.01 56.99 1sh4 n LEU 36 Cb 0.88 -0.09 0.82 0.00 -2.33 0.00 0.00 43.42 42.70 1sh4 n LEU 36 CO 0.32 -0.52 1.02 -0.33 -1.33 0.00 0.00 177.39 176.55 1sh4 h GLU 37 N 0.00 0.00 0.00 3.23 5.08 -0.86 -2.81 114.58 119.23 1sh4 h GLU 37 Ca 0.06 0.00 -0.24 0.00 -1.00 0.00 0.00 59.36 58.18 1sh4 h GLU 37 Cb 0.15 0.00 -0.04 0.00 0.50 0.00 0.00 28.75 29.36 1sh4 h GLU 37 CO -0.34 0.07 -1.91 0.39 -1.00 0.00 0.00 179.01 176.22 1sh4 n GLU 38 N -3.45 0.85 -1.66 2.33 1.02 0.74 -4.96 120.64 115.50 1sh4 n GLU 38 Ca -0.02 0.07 -0.44 0.00 -0.02 0.00 0.00 57.16 56.74 1sh4 n GLU 38 Cb 0.21 -1.33 -0.04 0.00 -0.02 0.00 0.00 31.44 30.27 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 -2.83 2.40 -1.90 -0.32 -0.00 0.77 -4.95 115.22 108.39 1sh4 n HIS 39 Ca -0.27 -0.23 -0.42 0.00 0.46 0.00 0.00 57.72 57.26 1sh4 n HIS 39 Cb 0.84 -2.75 -0.03 0.00 -0.12 0.00 0.00 29.99 27.93 1sh4 n HIS 39 CO 0.00 0.00 0.00 -1.25 0.46 0.00 0.00 176.34 175.55 1sh4 s PRO 40 N 4.52 3.98 0.00 1.57 0.04 -1.26 -0.83 135.00 143.02 1sh4 s PRO 40 Ca 0.92 2.18 0.00 0.00 0.04 0.00 0.00 61.00 64.13 1sh4 s PRO 40 Cb -0.52 -4.08 0.00 0.00 0.04 0.00 0.00 34.50 29.94 1sh4 s PRO 40 CO 0.45 -1.10 0.00 0.41 0.04 0.00 0.00 177.00 176.80 1sh4 n GLY 41 N 4.52 0.98 0.00 0.56 0.00 -1.26 -5.09 105.19 104.90 1sh4 n GLY 41 Ca 0.20 -0.02 0.00 0.00 0.00 0.00 0.00 46.02 46.20 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 0.00 1.82 0.16 -0.02 0.00 -0.01 -4.46 105.19 102.68 1sh4 n GLY 42 Ca 0.00 -1.98 -0.11 0.00 0.00 0.00 0.00 46.02 43.93 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 -0.30 0.00 1.61 9.09 -1.74 -3.35 114.58 119.90 1sh4 h GLU 43 Ca 0.00 0.02 -0.04 0.00 0.05 0.00 0.00 59.36 59.39 1sh4 h GLU 43 Cb 0.00 0.07 -0.01 0.00 -1.65 0.00 0.00 28.75 27.16 1sh4 h GLU 43 CO 0.00 0.08 -0.21 1.05 0.05 0.00 0.00 179.01 179.98 1sh4 h GLU 44 N -0.87 0.00 0.00 1.06 9.09 -1.88 0.17 114.58 122.15 1sh4 h GLU 44 Ca -0.03 0.00 -0.03 0.00 0.05 0.00 0.00 59.36 59.35 1sh4 h GLU 44 Cb 0.51 0.00 -0.00 0.00 -1.65 0.00 0.00 28.75 27.61 1sh4 h GLU 44 CO 0.05 0.21 -0.14 1.25 0.05 0.00 0.00 179.01 180.44 1sh4 h HIS 45 N 0.00 0.00 0.17 2.06 2.76 -1.78 0.41 115.15 118.76 1sh4 h HIS 45 Ca -0.00 0.00 -0.31 0.00 -2.20 0.00 0.00 60.37 57.86 1sh4 h HIS 45 Cb 0.52 0.00 0.01 0.00 1.55 0.00 0.00 27.41 29.49 1sh4 h HIS 45 CO 0.00 0.14 -1.47 -0.07 -1.30 0.00 0.00 177.93 175.23 1sh4 h LEU 46 N 0.00 0.55 -0.23 0.26 3.38 -0.89 -3.32 115.31 115.06 1sh4 h LEU 46 Ca -0.00 -0.66 -0.11 0.00 0.09 0.00 0.00 57.88 57.20 1sh4 h LEU 46 Cb 0.33 -0.18 -0.00 0.00 0.09 0.00 0.00 40.66 40.90 1sh4 h LEU 46 CO 0.02 1.54 -0.28 -0.09 0.09 0.00 0.00 178.44 179.71 1sh4 h ARG 47 N 0.10 0.59 -0.97 1.13 9.65 -0.11 0.22 114.38 124.99 1sh4 h ARG 47 Ca -0.23 -0.33 0.14 0.00 -1.10 0.00 0.00 59.98 58.45 1sh4 h ARG 47 Cb 2.06 0.02 -0.15 0.00 -1.39 0.00 0.00 29.97 30.51 1sh4 h ARG 47 CO 0.20 0.94 -0.43 1.49 2.80 0.00 0.00 179.97 184.97 1sh4 h GLU 48 N 0.29 -0.01 -0.15 0.20 4.81 -0.41 -2.22 114.58 117.08 1sh4 h GLU 48 Ca 0.03 0.00 -0.20 0.00 -0.13 0.00 0.00 59.36 59.06 1sh4 h GLU 48 Cb 0.85 0.00 0.00 0.00 0.63 0.00 0.00 28.75 30.24 1sh4 h GLU 48 CO 0.07 -0.01 -0.71 1.96 -0.73 0.00 0.00 179.01 179.58 1sh4 h GLN 49 N -0.01 0.68 -6.43 1.92 1.08 -1.56 -3.48 115.11 107.32 1sh4 h GLN 49 Ca 0.30 -0.52 -0.60 0.00 -1.45 0.00 0.00 58.65 56.38 1sh4 h GLN 49 Cb 0.56 0.10 0.15 0.00 -0.05 0.00 0.00 27.48 28.24 1sh4 h GLN 49 CO -0.96 1.14 -0.29 0.00 -0.95 0.00 0.00 178.83 177.77 1sh4 n ALA 50 N -2.57 -1.11 0.00 3.87 0.00 0.74 -3.98 120.51 117.47 1sh4 n ALA 50 Ca -0.06 0.14 0.00 0.00 0.00 0.00 0.00 53.44 53.52 1sh4 n ALA 50 Cb 0.71 -1.84 0.00 0.00 0.00 0.00 0.00 19.45 18.31 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 1.67 0.84 0.00 0.00 0.00 0.98 -4.78 105.19 103.90 1sh4 n GLY 51 Ca 0.11 0.00 0.00 0.00 0.00 0.00 0.00 46.02 46.13 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 -1.07 -0.06 0.00 -0.02 0.00 -1.26 -2.75 105.19 100.03 1sh4 n GLY 52 Ca 0.00 -1.16 0.00 0.00 0.00 0.00 0.00 46.02 44.86 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 -0.56 1.61 2.03 -1.26 -1.47 116.55 116.90 1sh4 n ASP 53 Ca 0.00 0.00 0.03 0.00 0.52 0.00 0.00 54.79 55.34 1sh4 n ASP 53 Cb 0.00 0.00 0.05 0.00 -0.72 0.00 0.00 41.12 40.45 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 0.00 2.22 -0.04 -1.67 0.00 0.25 -4.81 120.51 116.47 1sh4 n ALA 54 Ca 0.00 -1.74 -0.14 0.00 0.00 0.00 0.00 53.44 51.56 1sh4 n ALA 54 Cb 0.00 -0.50 -0.09 0.00 0.00 0.00 0.00 19.45 18.86 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 4.98 1.41 0.26 0.00 2.02 -1.67 0.78 112.91 120.69 1sh4 h THR 55 Ca -0.04 -1.47 0.00 0.00 0.77 0.00 0.00 66.41 65.68 1sh4 h THR 55 Cb 1.36 2.19 -0.03 0.00 -1.74 0.00 0.00 68.15 69.93 1sh4 h THR 55 CO 0.02 0.41 -0.30 -0.08 0.37 0.00 0.00 175.52 175.94 1sh4 h GLU 56 N -0.24 -0.59 -0.57 6.66 4.81 -1.89 -1.45 114.58 121.32 1sh4 h GLU 56 Ca 0.00 0.04 0.03 0.00 -0.13 0.00 0.00 59.36 59.30 1sh4 h GLU 56 Cb 0.75 0.13 -0.04 0.00 0.63 0.00 0.00 28.75 30.22 1sh4 h GLU 56 CO 0.04 -0.39 0.34 -0.97 -0.73 0.00 0.00 179.01 177.29 1sh4 h ASN 57 N -0.61 0.53 0.55 1.04 -0.73 -1.90 0.19 115.58 114.66 1sh4 h ASN 57 Ca -0.00 0.01 0.00 0.00 1.87 0.00 0.00 56.30 58.18 1sh4 h ASN 57 Cb 0.58 -0.10 0.00 0.00 0.27 0.00 0.00 38.32 39.06 1sh4 h ASN 57 CO -0.09 0.37 0.00 0.33 -0.37 0.00 0.00 177.43 177.67 1sh4 n PHE 58 N -4.78 0.39 -0.06 0.67 7.35 0.26 -0.70 117.46 120.59 1sh4 n PHE 58 Ca 0.05 0.16 -0.07 0.00 -0.76 0.00 0.00 57.45 56.83 1sh4 n PHE 58 Cb 0.09 -0.75 -0.08 0.00 0.35 0.00 0.00 39.48 39.09 1sh4 n PHE 58 CO 0.00 0.00 0.00 -1.91 -0.76 0.00 0.00 176.76 174.09 1sh4 n GLU 59 N -1.86 1.60 0.47 -4.13 4.07 -0.56 -2.53 120.64 117.70 1sh4 n GLU 59 Ca 0.02 0.02 -0.18 0.00 -0.06 0.00 0.00 57.16 56.96 1sh4 n GLU 59 Cb 0.18 -1.28 -0.09 0.00 -0.06 0.00 0.00 31.44 30.19 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 -1.01 -0.03 4.31 1.82 -0.57 -2.03 116.42 118.91 1sh4 h ASP 60 Ca -0.30 0.03 -0.69 0.00 -0.39 0.00 0.00 57.03 55.68 1sh4 h ASP 60 Cb 1.62 0.26 -0.01 0.00 0.68 0.00 0.00 39.33 41.88 1sh4 h ASP 60 CO -0.00 -0.69 3.48 0.52 -1.61 0.00 0.00 179.24 180.94 1sh4 n VAL 61 N -5.39 3.92 -2.04 2.25 0.31 0.12 -4.93 118.33 112.57 1sh4 n VAL 61 Ca -0.15 -2.83 -0.41 0.00 -0.01 0.00 0.00 64.34 60.94 1sh4 n VAL 61 Cb 0.47 -2.60 -0.03 0.00 -0.91 0.00 0.00 33.84 30.77 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 2.62 0.58 0.00 2.92 0.00 -0.76 -4.55 107.32 108.12 1sh4 s GLY 62 Ca 0.59 -0.11 0.00 0.00 0.00 0.00 0.00 44.72 45.20 1sh4 s GLY 62 CO -0.07 3.29 0.00 1.42 0.00 0.00 0.00 173.10 177.74 1sh4 n HIS 63 N 11.15 0.00 0.00 1.90 8.25 -1.05 -4.96 115.22 130.51 1sh4 n HIS 63 Ca 0.22 0.00 0.00 0.00 -0.26 0.00 0.00 57.72 57.68 1sh4 n HIS 63 Cb 0.49 0.00 0.00 0.00 1.12 0.00 0.00 29.99 31.60 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 -0.05 0.41 3.41 -1.26 0.64 113.62 116.77 1sh4 n SER 64 Ca 0.00 0.00 -0.08 0.00 -0.26 0.00 0.00 58.87 58.53 1sh4 n SER 64 Cb 0.00 0.00 -0.01 0.00 -0.26 0.00 0.00 64.21 63.94 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 0.43 -0.76 6.66 1.35 -1.98 -0.13 112.91 118.47 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 0.43 -0.12 0.00 -1.73 0.00 0.00 68.15 66.73 1sh4 h THR 65 CO 0.00 0.00 0.17 0.44 -0.25 0.00 0.00 175.52 175.88 1sh4 h ASP 66 N -0.22 -0.02 -0.24 5.36 5.19 -2.04 0.43 116.42 124.89 1sh4 h ASP 66 Ca 0.14 0.16 -0.07 0.00 -0.62 0.00 0.00 57.03 56.64 1sh4 h ASP 66 Cb 0.43 0.22 -0.01 0.00 0.18 0.00 0.00 39.33 40.15 1sh4 h ASP 66 CO -0.38 -0.06 -0.13 0.00 -3.12 0.00 0.00 179.24 175.55 1sh4 h ALA 67 N 1.64 0.34 -0.82 3.45 0.00 -1.87 0.14 119.26 122.14 1sh4 h ALA 67 Ca 0.43 -0.31 -0.01 0.00 0.00 0.00 0.00 54.91 55.02 1sh4 h ALA 67 Cb 0.76 -0.08 -0.04 0.00 0.00 0.00 0.00 17.79 18.43 1sh4 h ALA 67 CO -0.54 0.20 0.46 0.00 0.00 0.00 0.00 179.25 179.38 1sh4 h ARG 68 N 0.23 1.13 -0.32 0.00 -0.00 0.12 -0.41 114.38 115.13 1sh4 h ARG 68 Ca 0.05 -0.12 -0.02 0.00 -0.50 0.00 0.00 59.98 59.40 1sh4 h ARG 68 Cb 0.63 -0.23 -0.01 0.00 0.00 0.00 0.00 29.97 30.36 1sh4 h ARG 68 CO 0.04 0.82 0.13 0.93 0.00 0.00 0.00 179.97 181.89 1sh4 h GLU 69 N 1.14 0.48 -0.51 0.04 4.39 -0.10 -2.64 114.58 117.38 1sh4 h GLU 69 Ca 0.29 -0.08 0.10 0.00 0.34 0.00 0.00 59.36 60.01 1sh4 h GLU 69 Cb 0.00 -0.08 -0.09 0.00 -0.10 0.00 0.00 28.75 28.48 1sh4 h GLU 69 CO -0.05 0.47 -0.06 1.25 -1.16 0.00 0.00 179.01 179.47 1sh4 h LEU 70 N 0.37 -0.33 -0.28 1.33 5.85 -0.25 -2.92 115.31 119.09 1sh4 h LEU 70 Ca 0.11 0.14 0.00 0.00 0.84 0.00 0.00 57.88 58.96 1sh4 h LEU 70 Cb 0.17 0.26 0.00 0.00 0.37 0.00 0.00 40.66 41.46 1sh4 h LEU 70 CO -0.01 -0.12 0.00 -1.54 -0.34 0.00 0.00 178.44 176.43 1sh4 n SER 71 N -5.30 0.15 -0.31 1.25 3.41 -0.21 -0.31 113.62 112.30 1sh4 n SER 71 Ca 0.05 0.55 0.14 0.00 -0.26 0.00 0.00 58.87 59.36 1sh4 n SER 71 Cb 0.28 -0.58 0.37 0.00 -0.26 0.00 0.00 64.21 64.02 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 0.66 0.00 4.33 1.57 -1.58 0.22 116.57 121.78 1sh4 h LYS 72 Ca 0.00 -0.04 0.00 0.00 -1.87 0.00 0.00 60.65 58.74 1sh4 h LYS 72 Cb 0.11 -0.15 0.00 0.00 0.08 0.00 0.00 32.23 32.27 1sh4 h LYS 72 CO 0.00 0.44 0.00 -2.37 -0.57 0.00 0.00 179.45 176.95 1sh4 n THR 73 N -4.64 0.39 -0.02 -0.16 5.66 0.58 -3.34 114.28 112.74 1sh4 n THR 73 Ca 0.21 0.10 0.03 0.00 -3.05 0.00 0.00 64.05 61.33 1sh4 n THR 73 Cb 0.57 -0.73 -0.09 0.00 -1.55 0.00 0.00 70.33 68.53 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 -1.38 0.00 -2.42 1.09 3.72 0.40 -5.02 117.46 113.84 1sh4 n PHE 74 Ca 0.08 0.00 -0.35 0.00 -0.05 0.00 0.00 57.45 57.13 1sh4 n PHE 74 Cb 0.21 -0.36 -0.02 0.00 -0.94 0.00 0.00 39.48 38.37 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 -2.69 3.49 -0.01 4.37 1.01 0.51 -0.53 121.20 127.35 1sh4 s ILE 75 Ca -0.05 1.00 0.02 0.00 0.00 0.00 0.00 60.65 61.62 1sh4 s ILE 75 Cb 0.07 -3.45 -0.03 0.00 0.01 0.00 0.00 42.46 39.06 1sh4 s ILE 75 CO 0.50 -0.13 0.02 2.30 0.00 0.00 0.00 174.94 177.63 1sh4 n ILE 76 N -0.79 0.10 0.00 2.92 -5.35 0.09 -4.82 119.36 111.51 1sh4 n ILE 76 Ca 0.09 -0.07 0.00 0.00 -0.27 0.00 0.00 62.75 62.49 1sh4 n ILE 76 Cb 0.51 -0.56 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 2.74 -0.96 3.23 3.28 0.00 -1.09 -4.64 105.19 107.76 1sh4 n GLY 77 Ca -0.02 0.41 -0.10 0.00 0.00 0.00 0.00 46.02 46.31 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 1.03 0.00 1.61 2.02 -1.26 -0.69 118.70 121.42 1sh4 s GLU 78 Ca 0.00 -1.34 0.11 0.00 0.02 0.00 0.00 54.97 53.76 1sh4 s GLU 78 Cb 0.00 0.30 0.45 0.00 0.10 0.00 0.00 34.13 34.98 1sh4 s GLU 78 CO 0.00 -0.33 1.32 1.47 0.02 0.00 0.00 175.26 177.74 1sh4 n LEU 79 N -0.15 0.85 0.00 1.80 -0.00 -0.32 -0.06 117.00 119.12 1sh4 n LEU 79 Ca -0.06 -0.40 0.00 0.00 -0.00 0.00 0.00 56.01 55.55 1sh4 n LEU 79 Cb 0.63 -0.09 0.00 0.00 -0.00 0.00 0.00 43.42 43.97 1sh4 n LEU 79 CO 0.28 0.20 0.00 1.57 -0.00 0.00 0.00 177.39 179.44 1sh4 n HIS 80 N -0.11 0.00 1.68 1.47 -0.00 -1.24 -3.85 115.22 113.18 1sh4 n HIS 80 Ca 0.09 0.00 0.15 0.00 -0.00 0.00 0.00 57.72 57.96 1sh4 n HIS 80 Cb 0.16 -0.59 0.81 0.00 -0.00 0.00 0.00 29.99 30.37 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 -0.39 0.78 -1.22 1.57 -0.04 -1.26 -1.65 135.00 132.79 1sh4 n PRO 81 Ca 0.00 -0.08 -0.27 0.00 -0.04 0.00 0.00 63.50 63.12 1sh4 n PRO 81 Cb 0.00 -1.50 0.14 0.00 -0.04 0.00 0.00 33.50 32.10 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 -1.04 5.11 0.17 3.54 2.03 -1.26 -4.43 116.55 120.66 1sh4 n ASP 82 Ca 0.19 -3.61 0.00 0.00 0.52 0.00 0.00 54.79 51.89 1sh4 n ASP 82 Cb 0.19 -0.88 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 -0.99 -2.37 0.00 1.67 -0.08 -1.20 -5.03 116.55 108.55 1sh4 n ASP 83 Ca 0.58 0.63 0.00 0.00 -1.51 0.00 0.00 54.79 54.50 1sh4 n ASP 83 Cb 1.28 2.33 0.00 0.00 2.34 0.00 0.00 41.12 47.07 1sh4 n ASP 83 CO 0.00 0.00 0.00 0.54 0.12 0.00 0.00 177.20 177.86