#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 2.64 -1.94 0.00 -7.23 -1.26 -4.91 120.40 107.70 1sh4 s VAL 4 Ca 0.00 0.31 0.31 0.00 -1.81 0.00 0.00 61.98 60.79 1sh4 s VAL 4 Cb 0.00 -3.20 0.72 0.00 0.56 0.00 0.00 36.38 34.45 1sh4 s VAL 4 CO 0.00 0.01 2.06 2.29 -0.31 0.00 0.00 175.10 179.15 1sh4 n LYS 5 N 4.83 0.97 -1.48 4.82 2.85 -1.26 -4.95 118.16 123.94 1sh4 n LYS 5 Ca 0.16 -0.20 0.08 0.00 -1.05 0.00 0.00 58.31 57.30 1sh4 n LYS 5 Cb 0.39 -1.50 -0.05 0.00 -0.65 0.00 0.00 35.03 33.22 1sh4 n LYS 5 CO 0.00 0.00 0.00 0.66 -0.05 0.00 0.00 177.40 178.01 1sh4 n TYR 6 N -0.84 -4.02 -3.64 5.58 4.01 -1.26 -4.99 117.16 112.00 1sh4 n TYR 6 Ca 0.20 2.20 -0.22 0.00 -0.16 0.00 0.00 57.90 59.92 1sh4 n TYR 6 Cb 0.20 -3.51 -0.17 0.00 -0.31 0.00 0.00 39.34 35.54 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 -4.87 0.10 0.43 -0.72 1.51 0.09 -4.88 117.35 109.01 1sh4 s TYR 7 Ca 0.00 0.04 -0.26 0.00 -1.01 0.00 0.00 57.07 55.84 1sh4 s TYR 7 Cb 0.00 -0.56 -0.08 0.00 -0.11 0.00 0.00 41.96 41.21 1sh4 s TYR 7 CO 0.00 -0.33 1.37 0.95 -1.11 0.00 0.00 175.55 176.43 1sh4 s THR 8 N 2.16 2.31 0.57 -0.71 -4.23 -1.26 -3.47 115.64 111.01 1sh4 s THR 8 Ca 0.04 0.28 0.30 0.00 -1.18 0.00 0.00 61.69 61.12 1sh4 s THR 8 Cb -0.14 -3.16 0.42 0.00 1.34 0.00 0.00 72.50 70.96 1sh4 s THR 8 CO -0.06 0.04 1.86 0.25 -0.54 0.00 0.00 174.62 176.17 1sh4 h LEU 9 N 2.46 0.00 -0.23 4.79 5.85 -1.96 0.63 115.31 126.85 1sh4 h LEU 9 Ca -0.50 0.00 0.05 0.00 0.84 0.00 0.00 57.88 58.26 1sh4 h LEU 9 Cb 1.26 0.00 -0.07 0.00 0.37 0.00 0.00 40.66 42.21 1sh4 h LEU 9 CO 0.62 0.00 -0.47 -0.08 -0.34 0.00 0.00 178.44 178.17 1sh4 h GLU 10 N 0.00 -0.45 0.32 1.25 4.81 -1.96 0.43 114.58 118.98 1sh4 h GLU 10 Ca 0.30 0.03 -0.01 0.00 -0.13 0.00 0.00 59.36 59.56 1sh4 h GLU 10 Cb 1.47 0.10 -0.01 0.00 0.63 0.00 0.00 28.75 30.94 1sh4 h GLU 10 CO -0.00 -0.30 -0.23 1.49 -0.73 0.00 0.00 179.01 179.24 1sh4 h GLU 11 N -0.47 -0.53 -0.82 1.92 4.57 -0.11 -2.24 114.58 116.90 1sh4 h GLU 11 Ca 0.08 0.04 0.16 0.00 -1.18 0.00 0.00 59.36 58.46 1sh4 h GLU 11 Cb 0.63 0.12 -0.10 0.00 -0.16 0.00 0.00 28.75 29.24 1sh4 h GLU 11 CO -0.47 -0.35 0.37 0.82 -1.18 0.00 0.00 179.01 178.20 1sh4 h ILE 12 N -0.55 0.64 0.00 2.32 2.04 -1.09 0.31 117.51 121.18 1sh4 h ILE 12 Ca -0.03 -0.17 -0.01 0.00 1.00 0.00 0.00 64.86 65.65 1sh4 h ILE 12 Cb 0.47 0.10 -0.00 0.00 -0.74 0.00 0.00 36.82 36.65 1sh4 h ILE 12 CO 0.01 0.09 -0.04 1.56 0.00 0.00 0.00 178.15 179.76 1sh4 h GLN 13 N 0.50 0.00 -0.00 2.37 1.08 0.43 -1.50 115.11 117.99 1sh4 h GLN 13 Ca 0.47 0.00 0.00 0.00 -1.45 0.00 0.00 58.65 57.67 1sh4 h GLN 13 Cb 0.73 0.00 0.00 0.00 -0.05 0.00 0.00 27.48 28.16 1sh4 h GLN 13 CO -0.42 0.04 -0.14 1.63 -0.95 0.00 0.00 178.83 178.99 1sh4 n LYS 14 N -3.65 0.69 -3.90 1.46 5.02 0.11 -4.47 118.16 113.41 1sh4 n LYS 14 Ca -0.02 -0.28 -0.29 0.00 -2.02 0.00 0.00 58.31 55.70 1sh4 n LYS 14 Cb 0.14 -1.49 -0.13 0.00 -0.02 0.00 0.00 35.03 33.53 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 -2.50 3.39 0.00 2.13 3.76 -0.56 -4.79 115.29 116.71 1sh4 s HIS 15 Ca 0.27 -3.26 0.00 0.00 -0.15 0.00 0.00 55.06 51.92 1sh4 s HIS 15 Cb 0.20 -2.70 0.00 0.00 1.11 0.00 0.00 32.58 31.19 1sh4 s HIS 15 CO 0.49 -0.61 0.00 0.27 -0.85 0.00 0.00 174.74 174.04 1sh4 n ASN 16 N 2.35 0.00 -3.26 1.40 0.23 -0.29 -0.50 115.26 115.18 1sh4 n ASN 16 Ca 0.15 -0.01 -0.04 0.00 -0.53 0.00 0.00 54.58 54.15 1sh4 n ASN 16 Cb 0.34 0.00 -0.05 0.00 -2.08 0.00 0.00 39.78 38.00 1sh4 n ASN 16 CO 0.00 0.00 0.00 0.21 -0.93 0.00 0.00 177.26 176.54 1sh4 s ASN 17 N 0.00 -0.38 -1.44 0.53 2.47 -1.23 -4.83 114.94 110.05 1sh4 s ASN 17 Ca 0.00 0.28 -0.07 0.00 0.42 0.00 0.00 52.86 53.49 1sh4 s ASN 17 Cb 0.00 1.51 0.05 0.00 -1.45 0.00 0.00 41.25 41.35 1sh4 s ASN 17 CO 0.00 -0.30 0.75 -1.20 -3.72 0.00 0.00 177.10 172.63 1sh4 n SER 18 N 5.39 -2.48 0.04 -4.21 7.64 -1.26 -4.67 113.62 114.07 1sh4 n SER 18 Ca -0.01 -0.86 0.00 0.00 1.01 0.00 0.00 58.87 59.01 1sh4 n SER 18 Cb 0.51 -3.69 0.00 0.00 -1.01 0.00 0.00 64.21 60.02 1sh4 n SER 18 CO 0.00 0.00 0.00 1.17 -3.01 0.00 0.00 175.04 173.20 1sh4 n LYS 19 N -4.46 0.00 -3.54 1.43 3.00 -1.26 -5.13 118.16 108.20 1sh4 n LYS 19 Ca -0.15 0.00 -0.12 0.00 -0.00 0.00 0.00 58.31 58.05 1sh4 n LYS 19 Cb 0.61 0.00 -0.05 0.00 0.00 0.00 0.00 35.03 35.59 1sh4 n LYS 19 CO 0.00 0.00 0.00 -1.12 0.00 0.00 0.00 177.40 176.28 1sh4 s SER 20 N -2.02 -0.44 -0.55 3.14 0.01 -1.26 -5.06 113.70 107.52 1sh4 s SER 20 Ca 0.00 0.37 0.02 0.00 1.31 0.00 0.00 55.95 57.65 1sh4 s SER 20 Cb 0.00 0.38 0.14 0.00 0.21 0.00 0.00 66.02 66.75 1sh4 s SER 20 CO 0.00 -0.48 0.31 -0.89 0.41 0.00 0.00 173.24 172.59 1sh4 s THR 21 N -1.65 2.90 0.55 1.44 2.01 -1.26 -1.14 115.64 118.50 1sh4 s THR 21 Ca -0.02 -3.24 -0.01 0.00 0.31 0.00 0.00 61.69 58.73 1sh4 s THR 21 Cb -0.00 -2.97 0.03 0.00 0.01 0.00 0.00 72.50 69.56 1sh4 s THR 21 CO 0.01 -0.82 0.80 0.26 -0.69 0.00 0.00 174.62 174.17 1sh4 s TRP 22 N -0.25 3.01 0.25 4.92 0.52 0.35 -0.85 118.94 126.88 1sh4 s TRP 22 Ca 0.17 0.20 -0.22 0.00 0.02 0.00 0.00 56.10 56.27 1sh4 s TRP 22 Cb -0.24 -2.71 0.03 0.00 -1.15 0.00 0.00 33.47 29.40 1sh4 s TRP 22 CO -0.01 -0.82 0.79 -0.48 0.02 0.00 0.00 176.95 176.45 1sh4 s LEU 23 N -4.81 -0.22 -0.19 2.99 2.34 3.24 -0.01 118.68 122.02 1sh4 s LEU 23 Ca 0.55 -0.58 0.01 0.00 0.06 0.00 0.00 54.13 54.18 1sh4 s LEU 23 Cb -0.10 2.57 0.03 0.00 -0.56 0.00 0.00 46.19 48.12 1sh4 s LEU 23 CO 0.40 -1.24 -0.18 -0.63 -1.06 0.00 0.00 176.35 173.64 1sh4 s ILE 24 N -3.67 2.01 -0.29 1.48 1.01 -0.98 -0.58 121.20 120.19 1sh4 s ILE 24 Ca 0.12 -1.00 -0.02 0.00 0.00 0.00 0.00 60.65 59.75 1sh4 s ILE 24 Cb -0.05 -1.87 0.04 0.00 0.01 0.00 0.00 42.46 40.60 1sh4 s ILE 24 CO 0.06 0.45 -0.00 -0.76 0.00 0.00 0.00 174.94 174.69 1sh4 s LEU 25 N 1.29 3.76 -1.10 2.97 1.43 -0.27 -0.73 118.68 126.03 1sh4 s LEU 25 Ca 0.03 -1.15 -0.01 0.00 -1.03 0.00 0.00 54.13 51.98 1sh4 s LEU 25 Cb -0.14 -1.72 0.00 0.00 0.03 0.00 0.00 46.19 44.36 1sh4 s LEU 25 CO -0.12 -0.23 0.92 1.41 0.23 0.00 0.00 176.35 178.56 1sh4 n HIS 26 N 4.66 -2.05 0.00 0.29 8.25 -1.26 -1.86 115.22 123.25 1sh4 n HIS 26 Ca -0.14 0.86 0.00 0.00 -0.26 0.00 0.00 57.72 58.18 1sh4 n HIS 26 Cb 0.44 -4.78 0.00 0.00 1.12 0.00 0.00 29.99 26.78 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 -3.93 0.00 -2.70 4.41 4.01 -1.26 -4.97 117.16 112.72 1sh4 n TYR 27 Ca -0.23 0.00 -0.41 0.00 -0.16 0.00 0.00 57.90 57.10 1sh4 n TYR 27 Cb 0.64 -0.51 -0.04 0.00 -0.31 0.00 0.00 39.34 39.12 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 4.69 0.04 -0.72 -0.14 -0.78 -0.61 119.74 122.23 1sh4 s LYS 28 Ca 0.00 1.49 -0.14 0.00 -1.36 0.00 0.00 55.97 55.95 1sh4 s LYS 28 Cb 0.00 -3.36 -0.06 0.00 -1.68 0.00 0.00 37.83 32.73 1sh4 s LYS 28 CO 0.00 0.21 0.44 0.08 -0.76 0.00 0.00 175.35 175.32 1sh4 s VAL 29 N -0.08 4.99 0.16 3.17 1.01 0.51 -1.12 120.40 129.04 1sh4 s VAL 29 Ca 0.47 0.82 0.09 0.00 0.00 0.00 0.00 61.98 63.36 1sh4 s VAL 29 Cb -0.24 -3.72 -0.04 0.00 0.00 0.00 0.00 36.38 32.37 1sh4 s VAL 29 CO 0.31 0.49 -0.15 -0.31 0.00 0.00 0.00 175.10 175.44 1sh4 s TYR 30 N -1.18 2.54 -0.16 5.22 2.02 0.25 -0.57 117.35 125.47 1sh4 s TYR 30 Ca 0.27 -0.26 -0.05 0.00 -0.37 0.00 0.00 57.07 56.67 1sh4 s TYR 30 Cb -0.16 -1.28 0.06 0.00 -0.40 0.00 0.00 41.96 40.17 1sh4 s TYR 30 CO 0.15 0.46 0.10 0.34 -1.57 0.00 0.00 175.55 175.03 1sh4 s ASP 31 N -2.54 2.15 -0.08 2.29 -1.08 -0.36 -2.45 116.67 114.60 1sh4 s ASP 31 Ca 0.22 -0.51 0.12 0.00 -0.52 0.00 0.00 52.55 51.86 1sh4 s ASP 31 Cb -0.09 -0.19 0.19 0.00 -1.46 0.00 0.00 42.92 41.37 1sh4 s ASP 31 CO 0.12 -0.34 1.08 0.18 0.52 0.00 0.00 175.17 176.73 1sh4 n LEU 32 N 5.28 1.90 -0.12 -1.34 4.77 -0.03 -4.82 117.00 122.65 1sh4 n LEU 32 Ca -0.06 -2.51 0.27 0.00 -0.03 0.00 0.00 56.01 53.68 1sh4 n LEU 32 Cb 0.49 -0.28 0.60 0.00 -2.33 0.00 0.00 43.42 41.91 1sh4 n LEU 32 CO 0.09 0.59 1.24 0.74 -1.33 0.00 0.00 177.39 178.72 1sh4 h THR 33 N 1.00 0.17 0.01 -5.08 2.02 -1.95 0.30 112.91 109.38 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 0.96 0.29 -0.06 0.00 -1.74 0.00 0.00 68.15 67.60 1sh4 h THR 33 CO 0.00 0.00 -2.31 0.29 0.37 0.00 0.00 175.52 173.87 1sh4 n LYS 34 N -3.52 0.68 -0.10 6.66 5.02 -1.26 -4.35 118.16 121.28 1sh4 n LYS 34 Ca 0.18 0.08 0.12 0.00 -2.02 0.00 0.00 58.31 56.67 1sh4 n LYS 34 Cb 1.16 -1.56 0.50 0.00 -0.02 0.00 0.00 35.03 35.11 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 0.45 -0.60 2.13 3.57 -0.80 0.88 116.94 122.57 1sh4 h PHE 35 Ca -0.52 0.01 0.14 0.00 3.53 0.00 0.00 57.97 61.13 1sh4 h PHE 35 Cb 2.13 -0.15 -0.11 0.00 2.79 0.00 0.00 35.95 40.61 1sh4 h PHE 35 CO 0.01 0.21 -0.09 1.28 -2.23 0.00 0.00 178.31 177.49 1sh4 n LEU 36 N -4.47 -0.16 0.22 0.59 4.77 -0.85 -0.20 117.00 116.90 1sh4 n LEU 36 Ca 0.11 1.04 0.08 0.00 -0.03 0.00 0.00 56.01 57.20 1sh4 n LEU 36 Cb 0.40 -0.34 0.53 0.00 -2.33 0.00 0.00 43.42 41.68 1sh4 n LEU 36 CO 0.34 -1.01 0.85 -0.33 -1.33 0.00 0.00 177.39 175.90 1sh4 h GLU 37 N 0.00 0.00 0.00 3.23 5.08 -1.08 -3.26 114.58 118.54 1sh4 h GLU 37 Ca 0.32 0.00 -0.33 0.00 -1.00 0.00 0.00 59.36 58.35 1sh4 h GLU 37 Cb 0.56 0.00 -0.05 0.00 0.50 0.00 0.00 28.75 29.76 1sh4 h GLU 37 CO -0.60 0.24 -2.13 0.39 -1.00 0.00 0.00 179.01 175.91 1sh4 n GLU 38 N -3.85 0.44 -1.47 2.33 1.02 0.72 -5.03 120.64 114.79 1sh4 n GLU 38 Ca -0.02 0.17 -0.59 0.00 -0.02 0.00 0.00 57.16 56.71 1sh4 n GLU 38 Cb 0.33 -1.26 -0.10 0.00 -0.02 0.00 0.00 31.44 30.40 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 -3.73 1.53 -1.99 -0.32 -0.00 0.36 -4.92 115.22 106.15 1sh4 n HIS 39 Ca -0.39 0.69 -0.42 0.00 0.46 0.00 0.00 57.72 58.06 1sh4 n HIS 39 Cb 0.80 -2.36 -0.03 0.00 -0.12 0.00 0.00 29.99 28.28 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 5.05 4.00 0.00 1.57 0.04 -1.26 -0.73 135.00 143.66 1sh4 s PRO 40 Ca 1.11 2.05 0.00 0.00 0.04 0.00 0.00 61.00 64.20 1sh4 s PRO 40 Cb -1.28 -4.04 0.00 0.00 0.04 0.00 0.00 34.50 29.22 1sh4 s PRO 40 CO 0.65 -1.07 0.00 0.41 0.04 0.00 0.00 177.00 177.03 1sh4 n GLY 41 N 4.42 1.82 0.00 0.56 0.00 -1.26 -5.10 105.19 105.64 1sh4 n GLY 41 Ca 0.19 -0.29 0.00 0.00 0.00 0.00 0.00 46.02 45.91 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 2.21 0.11 -0.02 0.00 0.09 -4.58 105.19 103.01 1sh4 n GLY 42 Ca 0.00 -1.99 -0.10 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 -0.15 0.00 1.61 9.09 -1.80 -3.28 114.58 120.04 1sh4 h GLU 43 Ca 0.00 0.01 -0.05 0.00 0.05 0.00 0.00 59.36 59.37 1sh4 h GLU 43 Cb 0.00 0.03 -0.01 0.00 -1.65 0.00 0.00 28.75 27.13 1sh4 h GLU 43 CO 0.00 0.31 -0.25 0.93 0.05 0.00 0.00 179.01 180.05 1sh4 h GLU 44 N -0.90 0.00 0.00 1.06 4.39 -1.89 0.15 114.58 117.39 1sh4 h GLU 44 Ca -0.02 0.00 -0.11 0.00 0.34 0.00 0.00 59.36 59.57 1sh4 h GLU 44 Cb 0.53 0.00 -0.02 0.00 -0.10 0.00 0.00 28.75 29.17 1sh4 h GLU 44 CO 0.03 0.25 -0.54 1.25 -1.16 0.00 0.00 179.01 178.84 1sh4 h HIS 45 N 0.00 0.00 -0.25 4.33 2.76 -1.81 0.31 115.15 120.49 1sh4 h HIS 45 Ca -0.00 0.00 -0.17 0.00 -2.20 0.00 0.00 60.37 57.99 1sh4 h HIS 45 Cb 0.48 0.00 -0.00 0.00 1.55 0.00 0.00 27.41 29.43 1sh4 h HIS 45 CO 0.00 0.54 -0.54 -0.07 -1.30 0.00 0.00 177.93 176.56 1sh4 h LEU 46 N 0.00 0.83 -0.31 0.26 3.38 -0.85 -2.89 115.31 115.72 1sh4 h LEU 46 Ca -0.01 -0.44 -0.08 0.00 0.09 0.00 0.00 57.88 57.44 1sh4 h LEU 46 Cb 1.07 -0.24 -0.01 0.00 0.09 0.00 0.00 40.66 41.57 1sh4 h LEU 46 CO 0.07 1.20 -0.13 -0.09 0.09 0.00 0.00 178.44 179.58 1sh4 h ARG 47 N 0.58 0.64 -0.72 1.13 2.43 -0.66 0.26 114.38 118.03 1sh4 h ARG 47 Ca 0.02 -0.27 0.16 0.00 -0.81 0.00 0.00 59.98 59.07 1sh4 h ARG 47 Cb 1.12 -0.02 -0.13 0.00 -0.42 0.00 0.00 29.97 30.51 1sh4 h ARG 47 CO 0.11 0.85 -0.07 1.49 -1.51 0.00 0.00 179.97 180.84 1sh4 h GLU 48 N 0.40 0.06 -0.13 0.20 4.22 -0.47 -1.95 114.58 116.91 1sh4 h GLU 48 Ca 0.07 -0.00 -0.22 0.00 0.08 0.00 0.00 59.36 59.29 1sh4 h GLU 48 Cb 0.64 -0.01 0.01 0.00 0.50 0.00 0.00 28.75 29.89 1sh4 h GLU 48 CO 0.04 0.04 -0.77 1.96 -2.18 0.00 0.00 179.01 178.11 1sh4 h GLN 49 N 0.06 0.75 -6.47 1.92 1.08 -1.26 -3.48 115.11 107.71 1sh4 h GLN 49 Ca 0.38 -0.63 -0.58 0.00 -1.45 0.00 0.00 58.65 56.36 1sh4 h GLN 49 Cb 0.63 0.14 0.18 0.00 -0.05 0.00 0.00 27.48 28.37 1sh4 h GLN 49 CO -0.68 1.24 -0.52 0.00 -0.95 0.00 0.00 178.83 177.92 1sh4 n ALA 50 N -2.60 -1.57 0.00 3.87 0.00 0.88 -4.11 120.51 116.97 1sh4 n ALA 50 Ca -0.08 -0.10 0.00 0.00 0.00 0.00 0.00 53.44 53.26 1sh4 n ALA 50 Cb 0.74 -1.77 0.00 0.00 0.00 0.00 0.00 19.45 18.42 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 1.88 0.78 0.00 0.00 0.00 0.99 -4.79 105.19 104.05 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 -1.56 -0.26 0.00 -0.02 0.00 -1.26 -3.28 105.19 98.81 1sh4 n GLY 52 Ca 0.00 -1.30 0.00 0.00 0.00 0.00 0.00 46.02 44.72 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 0.43 0.00 -0.30 1.61 -0.08 -1.25 -2.31 116.55 114.65 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 0.06 0.00 2.34 0.00 0.00 41.12 43.52 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 2.08 0.04 -1.67 0.00 0.09 -4.80 120.51 116.25 1sh4 n ALA 54 Ca 0.00 -1.66 -0.13 0.00 0.00 0.00 0.00 53.44 51.65 1sh4 n ALA 54 Cb 0.00 -0.42 -0.09 0.00 0.00 0.00 0.00 19.45 18.94 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 3.83 1.14 -0.06 0.00 2.02 -1.73 0.22 112.91 118.33 1sh4 h THR 55 Ca 0.00 -0.88 0.03 0.00 0.77 0.00 0.00 66.41 66.34 1sh4 h THR 55 Cb 1.20 1.70 -0.04 0.00 -1.74 0.00 0.00 68.15 69.27 1sh4 h THR 55 CO 0.00 0.21 -0.18 -0.08 0.37 0.00 0.00 175.52 175.84 1sh4 h GLU 56 N -0.52 -0.25 -0.65 6.66 4.81 -1.88 -2.04 114.58 120.70 1sh4 h GLU 56 Ca -0.01 0.02 -0.03 0.00 -0.13 0.00 0.00 59.36 59.21 1sh4 h GLU 56 Cb 0.44 0.06 -0.03 0.00 0.63 0.00 0.00 28.75 29.84 1sh4 h GLU 56 CO 0.02 -0.17 0.29 -0.97 -0.73 0.00 0.00 179.01 177.45 1sh4 h ASN 57 N -0.26 0.88 -0.44 1.04 -0.73 -1.90 0.22 115.58 114.39 1sh4 h ASN 57 Ca 0.07 -0.15 0.09 0.00 1.87 0.00 0.00 56.30 58.18 1sh4 h ASN 57 Cb 0.37 -0.23 -0.02 0.00 0.27 0.00 0.00 38.32 38.71 1sh4 h ASN 57 CO -0.21 0.78 0.30 0.15 -0.37 0.00 0.00 177.43 178.08 1sh4 h PHE 58 N 0.91 0.20 0.01 0.67 3.57 -0.59 -0.23 116.94 121.48 1sh4 h PHE 58 Ca 0.22 0.01 -0.33 0.00 3.53 0.00 0.00 57.97 61.39 1sh4 h PHE 58 Cb 0.16 -0.06 -0.05 0.00 2.79 0.00 0.00 35.95 38.78 1sh4 h PHE 58 CO 0.01 0.10 -2.02 0.39 -2.23 0.00 0.00 178.31 174.55 1sh4 n GLU 59 N -4.45 0.67 0.19 1.11 -0.58 -0.80 0.33 120.64 117.10 1sh4 n GLU 59 Ca 0.07 0.18 -0.15 0.00 -0.42 0.00 0.00 57.16 56.84 1sh4 n GLU 59 Cb 0.37 -1.67 -0.08 0.00 -0.57 0.00 0.00 31.44 29.49 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 0.01 -0.38 -0.44 1.62 3.58 -0.29 -2.62 116.42 117.91 1sh4 h ASP 60 Ca -0.41 -0.06 -0.01 0.00 0.42 0.00 0.00 57.03 56.97 1sh4 h ASP 60 Cb 2.09 0.10 -0.02 0.00 1.72 0.00 0.00 39.33 43.22 1sh4 h ASP 60 CO 0.05 -0.17 0.23 0.58 -2.88 0.00 0.00 179.24 177.05 1sh4 h VAL 61 N -0.57 1.17 -4.15 2.25 2.07 -1.20 -3.48 116.25 112.33 1sh4 h VAL 61 Ca -0.05 -0.45 0.00 0.00 0.82 0.00 0.00 66.70 67.03 1sh4 h VAL 61 Cb 0.42 0.67 0.00 0.00 -1.52 0.00 0.00 31.29 30.85 1sh4 h VAL 61 CO 0.07 0.18 -0.05 0.61 0.02 0.00 0.00 177.57 178.40 1sh4 n GLY 62 N -0.96 -0.81 0.00 2.17 0.00 0.15 -4.97 105.19 100.77 1sh4 n GLY 62 Ca 0.01 0.23 0.00 0.00 0.00 0.00 0.00 46.02 46.25 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 -1.16 0.00 0.00 1.61 8.25 -0.46 -4.95 115.22 118.51 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 0.44 0.00 0.00 0.00 1.12 0.00 0.00 29.99 31.55 1sh4 n HIS 63 CO 0.00 0.00 0.00 0.45 0.64 0.00 0.00 176.34 177.43 1sh4 n SER 64 N 0.00 0.00 0.36 0.41 2.88 -1.26 0.69 113.62 116.69 1sh4 n SER 64 Ca 0.00 0.00 -0.18 0.00 -1.33 0.00 0.00 58.87 57.36 1sh4 n SER 64 Cb 0.00 0.00 -0.09 0.00 -0.75 0.00 0.00 64.21 63.37 1sh4 n SER 64 CO 0.00 0.00 0.00 0.71 -1.23 0.00 0.00 175.04 174.52 1sh4 h THR 65 N 0.00 0.24 -0.62 2.46 1.35 -1.98 -0.32 112.91 114.03 1sh4 h THR 65 Ca 0.00 0.00 0.09 0.00 -0.55 0.00 0.00 66.41 65.95 1sh4 h THR 65 Cb 0.00 0.24 -0.10 0.00 -1.73 0.00 0.00 68.15 66.56 1sh4 h THR 65 CO 0.00 0.00 -0.26 -0.67 -0.25 0.00 0.00 175.52 174.34 1sh4 n ASP 66 N -5.52 -0.44 -0.05 5.36 2.03 -1.26 -0.31 116.55 116.36 1sh4 n ASP 66 Ca -0.13 1.09 -0.15 0.00 0.52 0.00 0.00 54.79 56.12 1sh4 n ASP 66 Cb 0.40 -0.24 -0.07 0.00 -0.72 0.00 0.00 41.12 40.50 1sh4 n ASP 66 CO 0.00 0.00 0.00 0.00 -1.92 0.00 0.00 177.20 175.28 1sh4 h ALA 67 N 0.79 0.28 -0.85 -1.67 0.00 -1.86 0.11 119.26 116.05 1sh4 h ALA 67 Ca 0.20 -0.45 0.04 0.00 0.00 0.00 0.00 54.91 54.70 1sh4 h ALA 67 Cb 0.36 -0.04 -0.05 0.00 0.00 0.00 0.00 17.79 18.05 1sh4 h ALA 67 CO -0.62 0.37 0.54 0.00 0.00 0.00 0.00 179.25 179.55 1sh4 h ARG 68 N 0.22 1.01 0.09 0.00 3.08 0.19 0.16 114.38 119.13 1sh4 h ARG 68 Ca 0.00 -0.06 -0.00 0.00 0.07 0.00 0.00 59.98 59.98 1sh4 h ARG 68 Cb 0.99 -0.23 0.00 0.00 0.08 0.00 0.00 29.97 30.82 1sh4 h ARG 68 CO 0.09 0.67 -0.04 0.93 -1.07 0.00 0.00 179.97 180.54 1sh4 h GLU 69 N 1.04 -0.12 -0.88 0.04 4.39 -0.53 -2.83 114.58 115.69 1sh4 h GLU 69 Ca 0.35 0.01 0.20 0.00 0.34 0.00 0.00 59.36 60.26 1sh4 h GLU 69 Cb 0.04 0.03 -0.12 0.00 -0.10 0.00 0.00 28.75 28.60 1sh4 h GLU 69 CO -0.13 0.15 0.40 1.25 -1.16 0.00 0.00 179.01 179.52 1sh4 h LEU 70 N -0.38 0.37 -1.21 1.33 7.12 -0.47 -1.79 115.31 120.27 1sh4 h LEU 70 Ca -0.01 0.14 0.23 0.00 0.13 0.00 0.00 57.88 58.36 1sh4 h LEU 70 Cb 0.32 0.11 -0.10 0.00 -0.53 0.00 0.00 40.66 40.46 1sh4 h LEU 70 CO 0.02 0.05 0.63 0.77 -0.13 0.00 0.00 178.44 179.77 1sh4 h SER 71 N 0.45 0.59 -0.97 1.25 4.64 -0.42 0.19 113.55 119.27 1sh4 h SER 71 Ca 0.54 0.09 0.10 0.00 -0.47 0.00 0.00 61.79 62.04 1sh4 h SER 71 Cb 0.97 -0.01 -0.08 0.00 -0.31 0.00 0.00 62.40 62.97 1sh4 h SER 71 CO -0.49 0.17 0.61 0.11 -0.87 0.00 0.00 176.83 176.35 1sh4 h LYS 72 N 0.55 0.99 -0.29 4.77 1.57 -1.37 0.19 116.57 122.98 1sh4 h LYS 72 Ca 0.58 -0.06 0.00 0.00 -1.87 0.00 0.00 60.65 59.30 1sh4 h LYS 72 Cb 1.20 -0.22 0.00 0.00 0.08 0.00 0.00 32.23 33.28 1sh4 h LYS 72 CO -0.33 0.65 0.00 -2.37 -0.57 0.00 0.00 179.45 176.83 1sh4 n THR 73 N -4.60 0.38 -0.01 -0.16 5.66 0.63 -3.71 114.28 112.47 1sh4 n THR 73 Ca 0.17 -0.45 0.03 0.00 -3.05 0.00 0.00 64.05 60.75 1sh4 n THR 73 Cb 0.28 0.33 -0.05 0.00 -1.55 0.00 0.00 70.33 69.34 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 0.52 0.00 -1.54 1.09 3.72 -0.25 -5.03 117.46 115.98 1sh4 n PHE 74 Ca 0.14 0.00 -0.34 0.00 -0.05 0.00 0.00 57.45 57.20 1sh4 n PHE 74 Cb 0.33 -0.18 0.08 0.00 -0.94 0.00 0.00 39.48 38.78 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 -2.44 2.47 -0.00 4.37 1.01 0.51 -1.22 121.20 125.91 1sh4 s ILE 75 Ca -0.03 0.24 0.01 0.00 0.00 0.00 0.00 60.65 60.87 1sh4 s ILE 75 Cb 0.04 -2.82 -0.02 0.00 0.01 0.00 0.00 42.46 39.67 1sh4 s ILE 75 CO 0.28 -0.12 0.02 2.30 0.00 0.00 0.00 174.94 177.42 1sh4 n ILE 76 N -2.56 0.00 0.00 2.92 -5.35 0.26 -4.77 119.36 109.86 1sh4 n ILE 76 Ca 0.13 -0.02 0.00 0.00 -0.27 0.00 0.00 62.75 62.59 1sh4 n ILE 76 Cb 0.50 0.37 0.00 0.00 -1.74 0.00 0.00 39.64 38.77 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 2.48 -0.50 3.24 3.28 0.00 -1.04 -4.62 105.19 108.03 1sh4 n GLY 77 Ca -0.00 0.25 -0.14 0.00 0.00 0.00 0.00 46.02 46.13 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 1.11 0.00 1.61 2.02 -1.26 -0.36 118.70 121.82 1sh4 s GLU 78 Ca 0.00 -1.53 0.00 0.00 0.02 0.00 0.00 54.97 53.46 1sh4 s GLU 78 Cb 0.00 -0.32 0.00 0.00 0.10 0.00 0.00 34.13 33.91 1sh4 s GLU 78 CO 0.00 -0.10 0.45 1.47 0.02 0.00 0.00 175.26 177.10 1sh4 n LEU 79 N -0.24 0.69 -0.84 1.80 -0.00 0.23 -0.73 117.00 117.91 1sh4 n LEU 79 Ca -0.07 -0.35 0.02 0.00 -0.00 0.00 0.00 56.01 55.62 1sh4 n LEU 79 Cb 0.63 -0.35 -0.01 0.00 -0.00 0.00 0.00 43.42 43.69 1sh4 n LEU 79 CO 0.33 0.17 -0.28 1.57 -0.00 0.00 0.00 177.39 179.18 1sh4 n HIS 80 N 0.02 -2.28 0.35 1.47 -0.00 -1.23 -4.29 115.22 109.26 1sh4 n HIS 80 Ca 0.00 1.24 0.14 0.00 -0.00 0.00 0.00 57.72 59.10 1sh4 n HIS 80 Cb 0.17 -2.13 0.42 0.00 -0.00 0.00 0.00 29.99 28.45 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 -0.11 0.00 -1.22 1.57 0.13 -1.95 -3.27 132.00 127.15 1sh4 h PRO 81 Ca -0.03 0.00 -0.36 0.00 -0.87 0.00 0.00 66.00 64.74 1sh4 h PRO 81 Cb 0.58 0.00 -0.18 0.00 0.13 0.00 0.00 31.00 31.53 1sh4 h PRO 81 CO 0.01 0.00 0.47 -3.47 -0.23 0.00 0.00 178.00 174.78 1sh4 n ASP 82 N -2.79 5.28 0.09 1.44 2.03 -1.26 -3.89 116.55 117.45 1sh4 n ASP 82 Ca 0.03 -3.11 0.00 0.00 0.52 0.00 0.00 54.79 52.23 1sh4 n ASP 82 Cb 0.40 -0.89 0.00 0.00 -0.72 0.00 0.00 41.12 39.91 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 -0.18 -1.21 0.00 1.67 -0.08 -1.26 -5.02 116.55 110.47 1sh4 n ASP 83 Ca 0.37 0.34 0.00 0.00 -1.51 0.00 0.00 54.79 53.99 1sh4 n ASP 83 Cb 0.87 1.33 0.00 0.00 2.34 0.00 0.00 41.12 45.65 1sh4 n ASP 83 CO 0.00 0.00 0.00 -1.14 0.12 0.00 0.00 177.20 176.18