#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1jh3 n LEU 2 N 0.00 0.00 0.00 0.00 4.77 -1.26 -3.28 117.00 117.23 1jh3 n LEU 2 Ca 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 56.01 55.98 1jh3 n LEU 2 Cb 0.00 0.00 0.00 0.00 -2.33 0.00 0.00 43.42 41.09 1jh3 n LEU 2 CO 0.00 0.00 -0.23 2.22 -1.33 0.00 0.00 177.39 178.05 1jh3 n PHE 3 N 0.43 0.00 -3.65 -1.77 -1.74 -1.26 -4.72 117.46 104.75 1jh3 n PHE 3 Ca 0.00 0.00 -0.03 0.00 -0.56 0.00 0.00 57.45 56.86 1jh3 n PHE 3 Cb 0.00 0.00 0.01 0.00 1.52 0.00 0.00 39.48 41.01 1jh3 n PHE 3 CO 0.00 0.00 0.00 0.45 -0.56 0.00 0.00 176.76 176.65 1jh3 n SER 4 N -1.03 -1.13 0.00 5.98 2.88 -1.21 -4.85 113.62 114.25 1jh3 n SER 4 Ca 0.00 -1.66 0.00 0.00 -1.33 0.00 0.00 58.87 55.88 1jh3 n SER 4 Cb 0.16 1.86 0.00 0.00 -0.75 0.00 0.00 64.21 65.47 1jh3 n SER 4 CO 0.00 0.00 0.00 0.61 -1.23 0.00 0.00 175.04 174.42 1jh3 n GLY 5 N -0.40 1.43 0.00 0.46 0.00 -1.26 -0.34 105.19 105.08 1jh3 n GLY 5 Ca -0.02 -0.68 0.00 0.00 0.00 0.00 0.00 46.02 45.31 1jh3 n GLY 5 CO 0.00 0.00 0.00 1.22 0.00 0.00 0.00 173.32 174.54 1jh3 n ASP 6 N 0.00 0.00 -2.75 1.61 9.92 -1.26 -4.41 116.55 119.66 1jh3 n ASP 6 Ca 0.00 0.40 -0.31 0.00 -0.53 0.00 0.00 54.79 54.35 1jh3 n ASP 6 Cb 0.00 -0.36 -0.04 0.00 -0.64 0.00 0.00 41.12 40.07 1jh3 n ASP 6 CO 0.00 0.00 0.00 2.30 0.13 0.00 0.00 177.20 179.63 1jh3 n ILE 7 N -1.59 3.82 0.83 0.53 -0.00 -1.26 -4.66 119.36 117.03 1jh3 n ILE 7 Ca 0.00 -3.40 0.04 0.00 -0.00 0.00 0.00 62.75 59.39 1jh3 n ILE 7 Cb 0.00 -1.69 0.23 0.00 -0.00 0.00 0.00 39.64 38.18 1jh3 n ILE 7 CO 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 176.55 176.55 1jh3 n ALA 8 N 1.00 1.96 0.08 -1.28 0.00 -1.26 -0.78 120.51 120.24 1jh3 n ALA 8 Ca 0.52 -0.05 0.02 0.00 0.00 0.00 0.00 53.44 53.93 1jh3 n ALA 8 Cb 0.47 -1.13 -0.02 0.00 0.00 0.00 0.00 19.45 18.77 1jh3 n ALA 8 CO 0.00 0.00 0.00 0.09 0.00 0.00 0.00 177.50 177.59 1jh3 n ASN 9 N -0.79 2.26 -2.91 0.00 3.02 -1.26 -4.89 115.26 110.69 1jh3 n ASN 9 Ca 0.06 -0.28 -0.14 0.00 -0.03 0.00 0.00 54.58 54.19 1jh3 n ASN 9 Cb 0.03 1.09 0.01 0.00 -0.61 0.00 0.00 39.78 40.29 1jh3 n ASN 9 CO 0.00 0.00 0.00 0.00 -2.62 0.00 0.00 177.26 174.64 1jh3 n LEU 10 N -1.37 -1.84 -4.88 3.41 -0.00 0.04 -5.00 117.00 107.37 1jh3 n LEU 10 Ca -0.00 -3.79 -0.30 0.00 -0.00 0.00 0.00 56.01 51.93 1jh3 n LEU 10 Cb 0.08 0.77 0.18 0.00 -0.00 0.00 0.00 43.42 44.45 1jh3 n LEU 10 CO 0.08 2.02 0.83 -0.89 -0.00 0.00 0.00 177.39 179.43 1jh3 s THR 11 N 0.05 1.95 0.11 1.47 2.01 -0.86 -4.64 115.64 115.73 1jh3 s THR 11 Ca 0.33 0.00 -0.23 0.00 0.31 0.00 0.00 61.69 62.10 1jh3 s THR 11 Cb 0.20 -2.93 -0.08 0.00 0.01 0.00 0.00 72.50 69.71 1jh3 s THR 11 CO -0.20 0.00 1.69 0.00 -0.69 0.00 0.00 174.62 175.42 1jh3 h ALA 12 N -1.72 -0.12 0.00 7.40 0.00 -1.90 0.48 119.26 123.40 1jh3 h ALA 12 Ca -0.45 0.01 -0.07 0.00 0.00 0.00 0.00 54.91 54.40 1jh3 h ALA 12 Cb 1.25 0.20 -0.01 0.00 0.00 0.00 0.00 17.79 19.24 1jh3 h ALA 12 CO 0.40 -0.60 -0.33 0.00 0.00 0.00 0.00 179.25 178.72 1jh3 h ALA 13 N 0.79 1.42 -0.01 0.00 0.00 -1.94 -0.67 119.26 118.85 1jh3 h ALA 13 Ca 0.05 -0.30 -0.18 0.00 0.00 0.00 0.00 54.91 54.48 1jh3 h ALA 13 Cb 0.25 -0.05 -0.01 0.00 0.00 0.00 0.00 17.79 17.97 1jh3 h ALA 13 CO -0.12 0.42 -0.78 1.49 0.00 0.00 0.00 179.25 180.25 1jh3 h GLU 14 N 0.00 0.15 0.12 0.00 4.81 -1.61 -1.16 114.58 116.88 1jh3 h GLU 14 Ca -0.00 -0.14 -0.01 0.00 -0.13 0.00 0.00 59.36 59.08 1jh3 h GLU 14 Cb 0.60 0.04 0.00 0.00 0.63 0.00 0.00 28.75 30.02 1jh3 h GLU 14 CO 0.04 0.86 -0.06 0.82 -0.73 0.00 0.00 179.01 179.94 1jh3 h ILE 15 N 0.09 0.60 -0.41 2.32 2.04 0.24 0.18 117.51 122.57 1jh3 h ILE 15 Ca -0.03 -1.22 0.08 0.00 1.00 0.00 0.00 64.86 64.70 1jh3 h ILE 15 Cb 1.37 1.07 -0.07 0.00 -0.74 0.00 0.00 36.82 38.45 1jh3 h ILE 15 CO 0.11 0.18 -0.07 -0.33 0.00 0.00 0.00 178.15 178.05 1jh3 h GLU 16 N -0.98 0.03 -0.04 2.37 4.39 -1.14 0.20 114.58 119.42 1jh3 h GLU 16 Ca -0.02 -0.00 -0.21 0.00 0.34 0.00 0.00 59.36 59.47 1jh3 h GLU 16 Cb 0.42 -0.01 -0.00 0.00 -0.10 0.00 0.00 28.75 29.06 1jh3 h GLU 16 CO 0.03 0.02 -0.85 0.37 -1.16 0.00 0.00 179.01 177.42 1jh3 h GLN 17 N 0.03 0.42 -0.95 2.33 5.75 -1.34 -2.22 115.11 119.14 1jh3 h GLN 17 Ca 0.20 -0.40 0.03 0.00 -0.15 0.00 0.00 58.65 58.32 1jh3 h GLN 17 Cb 0.30 0.10 -0.05 0.00 1.07 0.00 0.00 27.48 28.90 1jh3 h GLN 17 CO -0.40 1.06 0.62 0.78 -2.65 0.00 0.00 178.83 178.24 1jh3 h GLY 18 N 1.24 1.37 -0.73 2.39 0.00 0.30 -3.09 103.07 104.55 1jh3 h GLY 18 Ca -0.06 -0.48 0.00 0.00 0.00 0.00 0.00 47.33 46.79 1jh3 h GLY 18 CO 0.15 0.43 0.00 0.69 0.00 0.00 0.00 176.54 177.81 1jh3 n PHE 19 N -4.46 0.38 0.07 5.60 3.72 0.63 -4.71 117.46 118.68 1jh3 n PHE 19 Ca 0.12 -0.79 0.04 0.00 -0.05 0.00 0.00 57.45 56.77 1jh3 n PHE 19 Cb 0.06 -0.16 0.20 0.00 -0.94 0.00 0.00 39.48 38.64 1jh3 n PHE 19 CO 0.00 0.00 0.00 0.36 -0.05 0.00 0.00 176.76 177.07 1jh3 n LYS 20 N -0.64 0.05 0.00 -1.08 2.85 -0.84 -0.90 118.16 117.60 1jh3 n LYS 20 Ca 0.14 0.48 0.10 0.00 -1.05 0.00 0.00 58.31 57.98 1jh3 n LYS 20 Cb 0.61 -1.79 0.04 0.00 -0.65 0.00 0.00 35.03 33.25 1jh3 n LYS 20 CO 0.00 0.00 0.00 -0.40 -0.05 0.00 0.00 177.40 176.95 1jh3 n ASP 21 N -1.72 2.26 -4.60 -5.58 5.75 -1.26 -4.95 116.55 106.46 1jh3 n ASP 21 Ca -0.00 -1.63 -0.27 0.00 -0.01 0.00 0.00 54.79 52.87 1jh3 n ASP 21 Cb 0.14 0.25 -0.11 0.00 -1.03 0.00 0.00 41.12 40.37 1jh3 n ASP 21 CO 0.00 0.00 0.00 -0.69 -0.11 0.00 0.00 177.20 176.40 1jh3 s VAL 22 N -1.98 1.93 0.79 2.12 1.01 -0.07 -5.07 120.40 119.13 1jh3 s VAL 22 Ca 0.20 -2.01 -0.09 0.00 0.00 0.00 0.00 61.98 60.08 1jh3 s VAL 22 Cb 0.16 -2.96 0.11 0.00 0.00 0.00 0.00 36.38 33.69 1jh3 s VAL 22 CO 0.38 -0.01 1.12 -2.16 0.00 0.00 0.00 175.10 174.43 1jh3 s PRO 23 N -3.72 1.68 0.16 2.72 0.04 -1.26 -4.90 135.00 129.71 1jh3 s PRO 23 Ca 0.35 -0.36 0.06 0.00 0.04 0.00 0.00 61.00 61.09 1jh3 s PRO 23 Cb 0.09 -2.08 -0.04 0.00 0.04 0.00 0.00 34.50 32.52 1jh3 s PRO 23 CO 0.18 -1.63 -0.13 -1.54 0.04 0.00 0.00 177.00 173.92 1jh3 s SER 24 N -4.66 2.17 0.07 6.66 1.04 -1.26 -1.89 113.70 115.83 1jh3 s SER 24 Ca 0.65 -0.95 0.03 0.00 0.48 0.00 0.00 55.95 56.16 1jh3 s SER 24 Cb -0.08 -0.08 -0.03 0.00 0.10 0.00 0.00 66.02 65.93 1jh3 s SER 24 CO 0.47 -0.21 -0.08 0.12 0.98 0.00 0.00 173.24 174.53 1jh3 s PHE 25 N -2.79 0.84 -0.06 5.02 5.36 -0.27 -4.93 117.98 121.15 1jh3 s PHE 25 Ca 0.16 -0.64 0.03 0.00 -0.96 0.00 0.00 56.93 55.52 1jh3 s PHE 25 Cb -0.01 -0.48 0.01 0.00 -0.34 0.00 0.00 43.02 42.19 1jh3 s PHE 25 CO 0.04 -0.08 -0.13 0.54 -1.46 0.00 0.00 175.22 174.13 1jh3 s VAL 26 N -2.19 1.16 0.42 3.12 0.11 -1.25 -0.84 120.40 120.92 1jh3 s VAL 26 Ca -0.01 -0.52 0.05 0.00 -2.93 0.00 0.00 61.98 58.57 1jh3 s VAL 26 Cb -0.04 -1.05 -0.06 0.00 -1.53 0.00 0.00 36.38 33.70 1jh3 s VAL 26 CO -0.01 0.36 0.03 -1.38 -3.33 0.00 0.00 175.10 170.76 1jh3 s HIS 27 N 0.47 2.19 -0.03 1.54 -3.43 -0.68 -4.89 115.29 110.46 1jh3 s HIS 27 Ca -0.11 -0.85 -0.00 0.00 -0.80 0.00 0.00 55.06 53.30 1jh3 s HIS 27 Cb -0.14 -1.59 0.02 0.00 -1.43 0.00 0.00 32.58 29.44 1jh3 s HIS 27 CO 0.03 0.25 1.81 0.39 -2.00 0.00 0.00 174.74 175.22 1jh3 n GLU 28 N -0.98 1.07 -0.22 -0.38 1.02 -1.26 -0.10 120.64 119.80 1jh3 n GLU 28 Ca -0.08 -0.15 0.03 0.00 -0.02 0.00 0.00 57.16 56.94 1jh3 n GLU 28 Cb 0.67 -1.06 -0.01 0.00 -0.02 0.00 0.00 31.44 31.02 1jh3 n GLU 28 CO 0.00 0.00 0.00 0.41 1.18 0.00 0.00 177.13 178.72 1jh3 n GLY 29 N 1.19 -1.03 0.30 0.62 0.00 -1.26 -4.90 105.19 100.11 1jh3 n GLY 29 Ca 0.03 -0.97 0.00 0.00 0.00 0.00 0.00 46.02 45.07 1jh3 n GLY 29 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 1jh3 n GLY 30 N -0.63 -3.38 3.76 -0.02 0.00 -1.26 -4.91 105.19 98.74 1jh3 n GLY 30 Ca 0.00 -1.02 -0.41 0.00 0.00 0.00 0.00 46.02 44.59 1jh3 n GLY 30 CO 0.00 0.00 0.00 0.51 0.00 0.00 0.00 173.32 173.83 1jh3 s ASP 31 N -1.94 6.65 -0.07 1.61 -4.77 -1.26 -4.86 116.67 112.03 1jh3 s ASP 31 Ca 0.00 2.72 -0.06 0.00 -3.30 0.00 0.00 52.55 51.91 1jh3 s ASP 31 Cb 0.00 -2.64 0.02 0.00 -1.09 0.00 0.00 42.92 39.22 1jh3 s ASP 31 CO 0.00 -0.68 0.19 -0.69 0.70 0.00 0.00 175.17 174.69 1jh3 s VAL 32 N -0.45 -0.01 0.42 2.11 1.01 -1.26 -4.92 120.40 117.30 1jh3 s VAL 32 Ca 0.56 0.02 -0.24 0.00 0.00 0.00 0.00 61.98 62.32 1jh3 s VAL 32 Cb -0.42 -0.28 -0.08 0.00 0.00 0.00 0.00 36.38 35.60 1jh3 s VAL 32 CO 0.48 0.01 1.16 -2.16 0.00 0.00 0.00 175.10 174.59 1jh3 s PRO 33 N 0.27 3.96 0.40 2.72 0.04 -1.26 -3.46 135.00 137.66 1jh3 s PRO 33 Ca -0.01 1.78 0.20 0.00 0.04 0.00 0.00 61.00 63.01 1jh3 s PRO 33 Cb -0.03 -2.56 1.15 0.00 0.04 0.00 0.00 34.50 33.10 1jh3 s PRO 33 CO -0.01 -0.39 1.73 1.37 0.04 0.00 0.00 177.00 179.75 1jh3 h LEU 34 N 2.40 0.42 -0.08 -3.56 8.10 -1.74 0.72 115.31 121.57 1jh3 h LEU 34 Ca -0.49 0.10 0.00 0.00 0.11 0.00 0.00 57.88 57.60 1jh3 h LEU 34 Cb 1.24 0.04 0.00 0.00 -0.44 0.00 0.00 40.66 41.50 1jh3 h LEU 34 CO 0.62 0.02 0.00 1.62 -4.11 0.00 0.00 178.44 176.59 1jh3 h VAL 35 N 0.34 0.00 0.09 0.15 3.04 -1.91 -0.82 116.25 117.14 1jh3 h VAL 35 Ca 0.65 -0.56 -0.29 0.00 -1.01 0.00 0.00 66.70 65.49 1jh3 h VAL 35 Cb 1.71 1.54 -0.02 0.00 -2.01 0.00 0.00 31.29 32.51 1jh3 h VAL 35 CO -0.35 0.00 -1.55 -0.33 -1.01 0.00 0.00 177.57 174.33 1jh3 h GLU 36 N 0.00 0.18 0.00 4.17 4.39 -1.27 -3.37 114.58 118.69 1jh3 h GLU 36 Ca 0.00 -0.32 0.00 0.00 0.34 0.00 0.00 59.36 59.38 1jh3 h GLU 36 Cb 0.76 0.12 0.00 0.00 -0.10 0.00 0.00 28.75 29.52 1jh3 h GLU 36 CO 0.00 1.15 0.00 1.37 -1.16 0.00 0.00 179.01 180.37 1jh3 h LEU 37 N -0.37 0.00 -0.34 1.33 8.10 -1.11 -0.51 115.31 122.41 1jh3 h LEU 37 Ca -0.35 0.00 -0.19 0.00 0.11 0.00 0.00 57.88 57.44 1jh3 h LEU 37 Cb 1.72 0.00 -0.00 0.00 -0.44 0.00 0.00 40.66 41.94 1jh3 h LEU 37 CO -0.00 0.00 -0.80 0.17 -4.11 0.00 0.00 178.44 173.70 1jh3 h LEU 38 N 0.00 0.44 -0.02 0.17 -0.00 -1.36 0.82 115.31 115.37 1jh3 h LEU 38 Ca 0.00 -0.31 -0.02 0.00 -0.00 0.00 0.00 57.88 57.55 1jh3 h LEU 38 Cb 0.78 -0.13 0.00 0.00 -0.00 0.00 0.00 40.66 41.30 1jh3 h LEU 38 CO 0.00 1.07 -0.06 1.62 -0.00 0.00 0.00 178.44 181.07 1jh3 h VAL 39 N 0.23 1.50 -0.87 0.15 3.04 -1.37 0.23 116.25 119.17 1jh3 h VAL 39 Ca -0.04 -1.57 -0.01 0.00 -1.01 0.00 0.00 66.70 64.07 1jh3 h VAL 39 Cb 1.39 2.52 -0.04 0.00 -2.01 0.00 0.00 31.29 33.15 1jh3 h VAL 39 CO 0.13 0.42 0.52 0.28 -1.01 0.00 0.00 177.57 177.91 1jh3 h SER 40 N -0.55 1.04 1.04 3.17 0.02 -1.27 -2.49 113.55 114.52 1jh3 h SER 40 Ca -0.00 -0.07 0.00 0.00 -0.84 0.00 0.00 61.79 60.88 1jh3 h SER 40 Cb 0.72 -0.26 0.00 0.00 0.14 0.00 0.00 62.40 62.99 1jh3 h SER 40 CO 0.01 0.81 0.00 0.00 -1.14 0.00 0.00 176.83 176.51 1jh3 n ALA 41 N -2.37 2.24 -0.61 3.77 0.00 0.28 -4.91 120.51 118.91 1jh3 n ALA 41 Ca 0.09 -0.07 0.00 0.00 0.00 0.00 0.00 53.44 53.46 1jh3 n ALA 41 Cb 0.06 -1.45 0.00 0.00 0.00 0.00 0.00 19.45 18.06 1jh3 n ALA 41 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.50 177.91 1jh3 n GLY 42 N 1.28 0.65 0.17 0.00 0.00 0.57 -4.83 105.19 103.03 1jh3 n GLY 42 Ca 0.06 -0.64 -0.22 0.00 0.00 0.00 0.00 46.02 45.22 1jh3 n GLY 42 CO 0.00 0.00 0.00 -2.22 0.00 0.00 0.00 173.32 171.10 1jh3 h ILE 43 N 0.00 1.29 -1.09 -0.61 5.03 -1.11 -3.43 117.51 117.59 1jh3 h ILE 43 Ca 0.00 -2.48 0.10 0.00 -0.12 0.00 0.00 64.86 62.36 1jh3 h ILE 43 Cb 0.02 2.70 -0.21 0.00 -3.03 0.00 0.00 36.82 36.30 1jh3 h ILE 43 CO 0.00 0.75 -0.23 -0.44 -0.68 0.00 0.00 178.15 177.55 1jh3 s SER 44 N -7.42 -1.31 0.12 1.72 0.01 -1.23 -5.05 113.70 100.54 1jh3 s SER 44 Ca -0.09 0.94 0.26 0.00 1.31 0.00 0.00 55.95 58.36 1jh3 s SER 44 Cb 0.06 2.14 0.68 0.00 0.21 0.00 0.00 66.02 69.11 1jh3 s SER 44 CO 0.93 -0.25 1.60 -0.81 0.41 0.00 0.00 173.24 175.13 1jh3 n PRO 45 N 5.43 0.20 -2.96 12.44 -0.04 -1.26 -4.09 135.00 144.72 1jh3 n PRO 45 Ca -0.03 0.11 -0.44 0.00 -0.04 0.00 0.00 63.50 63.11 1jh3 n PRO 45 Cb 0.51 -1.68 -0.04 0.00 -0.04 0.00 0.00 33.50 32.25 1jh3 n PRO 45 CO 0.00 0.00 0.00 -1.12 -0.04 0.00 0.00 175.50 174.34 1jh3 s SER 46 N -3.99 6.20 0.41 3.54 0.01 -1.26 -4.89 113.70 113.72 1jh3 s SER 46 Ca 0.10 -1.02 0.27 0.00 1.31 0.00 0.00 55.95 56.61 1jh3 s SER 46 Cb 0.14 -2.37 1.38 0.00 0.21 0.00 0.00 66.02 65.39 1jh3 s SER 46 CO 0.64 -1.26 1.61 0.50 0.41 0.00 0.00 173.24 175.14 1jh3 h LYS 47 N 9.36 0.07 0.30 12.44 3.64 -1.98 0.56 116.57 140.96 1jh3 h LYS 47 Ca -0.28 -0.00 -0.01 0.00 -1.27 0.00 0.00 60.65 59.08 1jh3 h LYS 47 Cb 1.08 -0.02 0.00 0.00 -0.41 0.00 0.00 32.23 32.89 1jh3 h LYS 47 CO 1.12 0.05 -0.14 -0.09 -2.27 0.00 0.00 179.45 178.11 1jh3 h ARG 48 N 0.07 -0.39 -0.81 1.90 1.12 -1.97 -1.83 114.38 112.47 1jh3 h ARG 48 Ca 0.83 0.03 0.02 0.00 -1.11 0.00 0.00 59.98 59.75 1jh3 h ARG 48 Cb 2.45 0.09 -0.05 0.00 -0.01 0.00 0.00 29.97 32.45 1jh3 h ARG 48 CO -0.54 -0.10 0.53 0.37 -3.11 0.00 0.00 179.97 177.12 1jh3 h GLN 49 N -0.68 1.01 -0.10 0.20 5.75 -0.43 -1.45 115.11 119.42 1jh3 h GLN 49 Ca -0.04 -0.06 0.04 0.00 -0.15 0.00 0.00 58.65 58.44 1jh3 h GLN 49 Cb 0.47 -0.23 -0.06 0.00 1.07 0.00 0.00 27.48 28.73 1jh3 h GLN 49 CO 0.07 0.67 -0.34 0.00 -2.65 0.00 0.00 178.83 176.57 1jh3 h ALA 50 N 1.32 -0.45 -0.82 3.38 0.00 -0.69 0.37 119.26 122.38 1jh3 h ALA 50 Ca 0.31 0.01 0.09 0.00 0.00 0.00 0.00 54.91 55.32 1jh3 h ALA 50 Cb -0.04 0.64 -0.07 0.00 0.00 0.00 0.00 17.79 18.32 1jh3 h ALA 50 CO -0.10 -0.84 0.47 0.00 0.00 0.00 0.00 179.25 178.79 1jh3 h ARG 51 N -0.44 0.76 0.09 0.00 3.08 -0.70 -0.03 114.38 117.14 1jh3 h ARG 51 Ca 0.08 -0.05 -0.25 0.00 0.07 0.00 0.00 59.98 59.83 1jh3 h ARG 51 Cb 0.57 -0.17 -0.01 0.00 0.08 0.00 0.00 29.97 30.44 1jh3 h ARG 51 CO -0.34 0.50 -1.16 1.49 -1.07 0.00 0.00 179.97 179.39 1jh3 h GLU 52 N 0.79 0.20 -0.04 0.04 4.81 -0.63 0.32 114.58 120.06 1jh3 h GLU 52 Ca 0.39 -0.33 0.01 0.00 -0.13 0.00 0.00 59.36 59.31 1jh3 h GLU 52 Cb 0.36 0.12 -0.00 0.00 0.63 0.00 0.00 28.75 29.86 1jh3 h GLU 52 CO -0.25 1.15 0.03 -0.44 -0.73 0.00 0.00 179.01 178.77 1jh3 h ASP 53 N 0.06 0.00 0.00 1.04 3.32 0.06 0.54 116.42 121.44 1jh3 h ASP 53 Ca -0.09 0.00 -0.03 0.00 0.02 0.00 0.00 57.03 56.92 1jh3 h ASP 53 Cb 1.89 0.00 -0.01 0.00 0.22 0.00 0.00 39.33 41.44 1jh3 h ASP 53 CO 0.18 0.00 -0.20 0.40 -1.72 0.00 0.00 179.24 177.90 1jh3 h ILE 54 N 0.00 1.35 0.00 0.35 5.03 -0.56 -3.38 117.51 120.31 1jh3 h ILE 54 Ca 0.02 -2.09 0.00 0.00 -0.12 0.00 0.00 64.86 62.67 1jh3 h ILE 54 Cb 0.07 2.63 0.00 0.00 -3.03 0.00 0.00 36.82 36.49 1jh3 h ILE 54 CO -0.00 0.46 0.00 0.00 -0.68 0.00 0.00 178.15 177.93 1jh3 n GLN 55 N -4.61 0.14 -2.79 2.37 6.02 0.11 -4.27 117.38 114.35 1jh3 n GLN 55 Ca -0.12 0.18 -0.41 0.00 -0.01 0.00 0.00 57.00 56.65 1jh3 n GLN 55 Cb 0.43 -1.50 -0.05 0.00 1.02 0.00 0.00 30.24 30.15 1jh3 n GLN 55 CO 0.00 0.00 0.00 -0.80 -1.01 0.00 0.00 177.06 175.25 1jh3 s ASN 56 N -2.71 7.44 0.00 1.08 0.01 0.15 -4.90 114.94 116.02 1jh3 s ASN 56 Ca 0.11 1.73 0.01 0.00 -0.71 0.00 0.00 52.86 54.00 1jh3 s ASN 56 Cb 0.10 -2.56 0.04 0.00 0.41 0.00 0.00 41.25 39.24 1jh3 s ASN 56 CO 0.23 -0.03 0.23 0.61 -1.51 0.00 0.00 177.10 176.63 1jh3 n GLY 57 N 2.23 -0.13 0.11 0.66 0.00 -1.26 -1.61 105.19 105.19 1jh3 n GLY 57 Ca 0.01 -0.00 0.12 0.00 0.00 0.00 0.00 46.02 46.15 1jh3 n GLY 57 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1jh3 h ALA 58 N 1.43 0.78 -2.16 4.61 0.00 -1.91 -3.40 119.26 118.61 1jh3 h ALA 58 Ca 0.00 0.00 -0.72 0.00 0.00 0.00 0.00 54.91 54.19 1jh3 h ALA 58 Cb 0.00 0.00 -0.20 0.00 0.00 0.00 0.00 17.79 17.59 1jh3 h ALA 58 CO 0.00 0.00 0.46 -1.50 0.00 0.00 0.00 179.25 178.21 1jh3 s ILE 59 N -3.17 4.98 -0.48 0.00 -1.16 -0.63 -0.53 121.20 120.19 1jh3 s ILE 59 Ca 0.07 -1.64 -0.29 0.00 -0.51 0.00 0.00 60.65 58.28 1jh3 s ILE 59 Cb 0.11 -4.63 0.03 0.00 0.61 0.00 0.00 42.46 38.58 1jh3 s ILE 59 CO 0.68 -1.29 1.21 -0.31 -2.81 0.00 0.00 174.94 172.41 1jh3 s TYR 60 N 2.05 2.69 -0.17 3.50 1.51 -0.64 -1.73 117.35 124.56 1jh3 s TYR 60 Ca 0.23 0.66 -0.21 0.00 -1.01 0.00 0.00 57.07 56.74 1jh3 s TYR 60 Cb -0.11 -4.43 -0.03 0.00 -0.11 0.00 0.00 41.96 37.28 1jh3 s TYR 60 CO -0.05 -1.47 0.65 0.08 -1.11 0.00 0.00 175.55 173.65 1jh3 s VAL 61 N 4.76 5.02 -1.23 0.71 1.01 0.16 0.17 120.40 131.00 1jh3 s VAL 61 Ca 0.50 1.25 -0.19 0.00 0.00 0.00 0.00 61.98 63.54 1jh3 s VAL 61 Cb -0.08 -3.97 0.01 0.00 0.00 0.00 0.00 36.38 32.33 1jh3 s VAL 61 CO 0.31 0.14 0.66 0.59 0.00 0.00 0.00 175.10 176.80 1jh3 n ASN 62 N 4.79 -3.79 0.00 3.32 3.02 -0.27 -1.43 115.26 120.90 1jh3 n ASN 62 Ca -0.01 -1.10 0.00 0.00 -0.03 0.00 0.00 54.58 53.44 1jh3 n ASN 62 Cb 0.50 -2.83 0.00 0.00 -0.61 0.00 0.00 39.78 36.84 1jh3 n ASN 62 CO 0.00 0.00 0.00 0.61 -2.62 0.00 0.00 177.26 175.25 1jh3 n GLY 63 N -1.88 0.39 2.89 7.41 0.00 -1.26 -4.98 105.19 107.76 1jh3 n GLY 63 Ca -0.15 0.00 -0.25 0.00 0.00 0.00 0.00 46.02 45.62 1jh3 n GLY 63 CO 0.00 0.00 0.00 1.85 0.00 0.00 0.00 173.32 175.17 1jh3 s GLU 64 N -0.72 1.30 -0.63 1.61 2.12 -0.51 -4.97 118.70 116.90 1jh3 s GLU 64 Ca 0.00 -0.18 -0.28 0.00 0.36 0.00 0.00 54.97 54.87 1jh3 s GLU 64 Cb 0.00 -1.40 -0.11 0.00 0.26 0.00 0.00 34.13 32.88 1jh3 s GLU 64 CO 0.00 -0.24 2.49 -2.13 -0.54 0.00 0.00 175.26 174.84 1jh3 n ARG 65 N 4.83 0.75 -3.63 4.30 0.00 -1.26 0.38 116.66 122.03 1jh3 n ARG 65 Ca -0.13 0.01 -0.27 0.00 -0.00 0.00 0.00 57.85 57.46 1jh3 n ARG 65 Cb 0.50 -2.87 -0.17 0.00 0.00 0.00 0.00 32.46 29.93 1jh3 n ARG 65 CO 0.00 0.00 0.00 -0.51 0.00 0.00 0.00 177.63 177.12 1jh3 s LEU 66 N 11.17 0.63 -0.23 6.15 1.43 -0.70 -4.89 118.68 132.23 1jh3 s LEU 66 Ca 1.09 -0.80 0.21 0.00 -1.03 0.00 0.00 54.13 53.61 1jh3 s LEU 66 Cb -0.50 -0.36 0.49 0.00 0.03 0.00 0.00 46.19 45.85 1jh3 s LEU 66 CO 0.33 -0.36 1.13 0.00 0.23 0.00 0.00 176.35 177.69 1jh3 n GLN 67 N 5.21 1.72 -3.97 1.70 -0.00 -1.26 -4.51 117.38 116.26 1jh3 n GLN 67 Ca -0.07 -3.38 -0.08 0.00 -0.00 0.00 0.00 57.00 53.47 1jh3 n GLN 67 Cb 0.47 -1.47 -0.09 0.00 -0.00 0.00 0.00 30.24 29.15 1jh3 n GLN 67 CO 0.00 0.00 0.00 0.34 0.00 0.00 0.00 177.06 177.40 1jh3 s ASP 68 N -3.52 0.30 0.28 2.61 2.15 -1.26 -4.16 116.67 113.05 1jh3 s ASP 68 Ca 0.31 -0.78 0.05 0.00 0.43 0.00 0.00 52.55 52.56 1jh3 s ASP 68 Cb 0.34 0.25 0.40 0.00 -0.30 0.00 0.00 42.92 43.61 1jh3 s ASP 68 CO -0.05 -0.62 1.67 1.62 -0.17 0.00 0.00 175.17 177.62 1jh3 h VAL 69 N 3.13 1.31 0.00 1.11 3.04 -1.98 -0.63 116.25 122.22 1jh3 h VAL 69 Ca -0.34 -1.54 0.00 0.00 -1.01 0.00 0.00 66.70 63.81 1jh3 h VAL 69 Cb 1.17 1.66 0.00 0.00 -2.01 0.00 0.00 31.29 32.11 1jh3 h VAL 69 CO 0.59 0.47 0.00 0.61 -1.01 0.00 0.00 177.57 178.23 1jh3 n GLY 70 N -0.14 -1.21 0.07 3.17 0.00 -1.26 -3.39 105.19 102.42 1jh3 n GLY 70 Ca -0.02 -0.09 -0.08 0.00 0.00 0.00 0.00 46.02 45.83 1jh3 n GLY 70 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1jh3 h ALA 71 N 2.95 0.04 -3.34 4.61 0.00 -1.54 -3.48 119.26 118.50 1jh3 h ALA 71 Ca 0.00 -0.42 -0.22 0.00 0.00 0.00 0.00 54.91 54.27 1jh3 h ALA 71 Cb 0.33 0.20 -0.24 0.00 0.00 0.00 0.00 17.79 18.08 1jh3 h ALA 71 CO 0.00 0.20 -0.72 0.42 0.00 0.00 0.00 179.25 179.15 1jh3 s ILE 72 N -1.99 0.18 0.00 0.00 1.09 -0.74 -4.94 121.20 114.79 1jh3 s ILE 72 Ca -0.12 -0.58 0.00 0.00 -1.10 0.00 0.00 60.65 58.84 1jh3 s ILE 72 Cb 0.00 -0.25 0.00 0.00 -1.06 0.00 0.00 42.46 41.16 1jh3 s ILE 72 CO 0.33 -0.26 0.00 0.18 -0.10 0.00 0.00 174.94 175.08 1jh3 n LEU 73 N 2.18 0.00 0.00 2.97 4.77 -1.26 -3.34 117.00 122.31 1jh3 n LEU 73 Ca -0.19 0.00 -0.17 0.00 -0.03 0.00 0.00 56.01 55.63 1jh3 n LEU 73 Cb 0.57 0.00 0.07 0.00 -2.33 0.00 0.00 43.42 41.73 1jh3 n LEU 73 CO 0.23 0.00 0.36 0.35 -1.33 0.00 0.00 177.39 177.00 1jh3 n THR 74 N 0.00 0.00 -0.11 -5.08 -2.24 -1.22 -4.33 114.28 101.30 1jh3 n THR 74 Ca 0.00 -1.35 -0.05 0.00 -2.27 0.00 0.00 64.05 60.37 1jh3 n THR 74 Cb 0.00 -0.82 0.02 0.00 -2.10 0.00 0.00 70.33 67.43 1jh3 n THR 74 CO 0.00 0.00 0.00 0.00 -0.57 0.00 0.00 175.07 174.50 1jh3 h ALA 75 N -0.20 0.35 0.00 6.98 0.00 -1.87 -1.19 119.26 123.33 1jh3 h ALA 75 Ca -0.23 0.10 -0.00 0.00 0.00 0.00 0.00 54.91 54.77 1jh3 h ALA 75 Cb 0.96 0.15 -0.00 0.00 0.00 0.00 0.00 17.79 18.90 1jh3 h ALA 75 CO 0.29 -0.38 -0.00 1.05 0.00 0.00 0.00 179.25 180.21 1jh3 h GLU 76 N 0.13 0.00 0.00 0.00 4.11 -1.82 -0.81 114.58 116.19 1jh3 h GLU 76 Ca 0.18 0.00 0.00 0.00 0.07 0.00 0.00 59.36 59.61 1jh3 h GLU 76 Cb 0.24 0.00 0.00 0.00 0.50 0.00 0.00 28.75 29.49 1jh3 h GLU 76 CO -0.28 0.00 -0.43 1.25 0.07 0.00 0.00 179.01 179.62 1jh3 h HIS 77 N 0.00 0.00 0.00 2.06 2.76 -1.58 -3.41 115.15 114.98 1jh3 h HIS 77 Ca -0.00 0.00 0.00 0.00 -2.20 0.00 0.00 60.37 58.17 1jh3 h HIS 77 Cb 0.07 0.00 0.00 0.00 1.55 0.00 0.00 27.41 29.03 1jh3 h HIS 77 CO 0.00 0.00 0.00 -2.13 -1.30 0.00 0.00 177.93 174.50 1jh3 n ARG 78 N -2.82 0.00 -2.56 5.26 0.00 -0.38 -4.84 116.66 111.32 1jh3 n ARG 78 Ca 0.02 0.05 -0.22 0.00 -0.00 0.00 0.00 57.85 57.70 1jh3 n ARG 78 Cb 0.53 -0.35 0.04 0.00 0.00 0.00 0.00 32.46 32.68 1jh3 n ARG 78 CO 0.00 0.00 0.00 -0.48 0.00 0.00 0.00 177.63 177.15 1jh3 s LEU 79 N -3.74 3.19 0.04 6.15 2.34 -0.75 -5.01 118.68 120.91 1jh3 s LEU 79 Ca 0.00 0.11 -0.02 0.00 0.06 0.00 0.00 54.13 54.28 1jh3 s LEU 79 Cb 0.00 -2.94 0.06 0.00 -0.56 0.00 0.00 46.19 42.74 1jh3 s LEU 79 CO 0.00 -1.22 0.25 -1.84 -1.06 0.00 0.00 176.35 172.49 1jh3 n GLU 80 N -2.46 -0.03 0.00 1.48 0.28 -1.26 -3.86 120.64 114.79 1jh3 n GLU 80 Ca 0.08 0.25 0.00 0.00 -0.16 0.00 0.00 57.16 57.33 1jh3 n GLU 80 Cb 0.60 -0.37 0.00 0.00 1.43 0.00 0.00 31.44 33.09 1jh3 n GLU 80 CO 0.00 0.00 0.00 0.41 -0.16 0.00 0.00 177.13 177.38 1jh3 n GLY 81 N -1.09 -0.88 0.00 -1.84 0.00 -1.26 -4.83 105.19 95.29 1jh3 n GLY 81 Ca 0.02 0.23 0.00 0.00 0.00 0.00 0.00 46.02 46.27 1jh3 n GLY 81 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 1jh3 n ARG 82 N 0.00 0.00 -2.12 1.61 5.12 -1.26 -4.92 116.66 115.08 1jh3 n ARG 82 Ca 0.00 0.00 -0.01 0.00 -1.93 0.00 0.00 57.85 55.91 1jh3 n ARG 82 Cb 0.00 0.00 -0.00 0.00 -1.16 0.00 0.00 32.46 31.30 1jh3 n ARG 82 CO 0.00 0.00 0.00 1.19 -1.93 0.00 0.00 177.63 176.89 1jh3 n PHE 83 N -0.20 0.00 -3.66 -1.55 3.72 -1.26 -4.59 117.46 109.93 1jh3 n PHE 83 Ca 0.00 -0.14 -0.11 0.00 -0.05 0.00 0.00 57.45 57.15 1jh3 n PHE 83 Cb 0.00 0.00 -0.08 0.00 -0.94 0.00 0.00 39.48 38.46 1jh3 n PHE 83 CO 0.00 0.00 0.00 0.99 -0.05 0.00 0.00 176.76 177.70 1jh3 s THR 84 N -1.66 -0.00 0.20 4.37 2.01 0.12 -4.56 115.64 116.13 1jh3 s THR 84 Ca 0.01 0.01 -0.30 0.00 0.31 0.00 0.00 61.69 61.73 1jh3 s THR 84 Cb 0.00 -0.88 -0.08 0.00 0.01 0.00 0.00 72.50 71.55 1jh3 s THR 84 CO 0.01 0.01 0.96 -0.69 -0.69 0.00 0.00 174.62 174.22 1jh3 s VAL 85 N 0.92 4.14 -0.57 3.82 1.01 -1.26 -1.11 120.40 127.35 1jh3 s VAL 85 Ca -0.05 2.02 -0.02 0.00 0.00 0.00 0.00 61.98 63.93 1jh3 s VAL 85 Cb -0.05 -4.29 0.15 0.00 0.00 0.00 0.00 36.38 32.19 1jh3 s VAL 85 CO -0.08 0.43 0.37 -0.63 0.00 0.00 0.00 175.10 175.19 1jh3 s ILE 86 N -0.81 3.52 -1.13 2.22 -1.09 0.51 -1.11 121.20 123.30 1jh3 s ILE 86 Ca 0.43 -2.77 -0.07 0.00 -2.23 0.00 0.00 60.65 56.01 1jh3 s ILE 86 Cb -0.26 -3.33 0.27 0.00 -1.58 0.00 0.00 42.46 37.56 1jh3 s ILE 86 CO 0.32 -0.83 1.39 -1.14 -1.23 0.00 0.00 174.94 173.46 1jh3 n ARG 87 N 3.72 3.94 -2.91 2.79 0.63 0.13 -0.91 116.66 124.05 1jh3 n ARG 87 Ca 0.05 -4.34 -0.43 0.00 -0.92 0.00 0.00 57.85 52.22 1jh3 n ARG 87 Cb 0.38 -2.62 -0.05 0.00 0.45 0.00 0.00 32.46 30.62 1jh3 n ARG 87 CO 0.00 0.00 0.00 0.50 -2.51 0.00 0.00 177.63 175.62 1jh3 s ARG 88 N -1.47 3.26 0.53 -0.14 6.06 0.07 -1.62 118.95 125.64 1jh3 s ARG 88 Ca 0.33 -0.46 0.32 0.00 -2.50 0.00 0.00 55.73 53.42 1jh3 s ARG 88 Cb -0.01 -4.08 1.46 0.00 0.06 0.00 0.00 34.95 32.39 1jh3 s ARG 88 CO 0.02 -1.46 1.86 0.78 -2.50 0.00 0.00 175.30 174.00 1jh3 h GLY 89 N 10.72 0.10 1.44 8.12 0.00 -1.05 -1.25 103.07 121.16 1jh3 h GLY 89 Ca -0.27 -0.02 0.04 0.00 0.00 0.00 0.00 47.33 47.09 1jh3 h GLY 89 CO 1.07 -0.01 0.24 1.70 0.00 0.00 0.00 176.54 179.54 1jh3 h LYS 90 N 0.04 0.00 0.00 4.80 3.11 -1.93 -3.42 116.57 119.17 1jh3 h LYS 90 Ca 0.47 0.00 0.00 0.00 -2.81 0.00 0.00 60.65 58.31 1jh3 h LYS 90 Cb 1.82 0.00 0.00 0.00 -1.00 0.00 0.00 32.23 33.05 1jh3 h LYS 90 CO -0.03 0.00 0.00 1.17 -2.81 0.00 0.00 179.45 177.78 1jh3 n LYS 91 N -3.48 0.00 0.00 1.90 3.00 -0.51 -5.18 118.16 113.89 1jh3 n LYS 91 Ca 0.01 0.00 0.00 0.00 -0.00 0.00 0.00 58.31 58.32 1jh3 n LYS 91 Cb 0.35 0.00 0.00 0.00 0.00 0.00 0.00 35.03 35.38 1jh3 n LYS 91 CO 0.00 0.00 0.00 1.17 0.00 0.00 0.00 177.40 178.57 1jh3 n LYS 92 N -0.01 0.00 -3.79 1.64 3.00 -0.94 -4.94 118.16 113.12 1jh3 n LYS 92 Ca 0.00 0.00 -0.34 0.00 -0.00 0.00 0.00 58.31 57.97 1jh3 n LYS 92 Cb 0.00 0.00 -0.11 0.00 0.00 0.00 0.00 35.03 34.92 1jh3 n LYS 92 CO 0.00 0.00 0.00 0.71 0.00 0.00 0.00 177.40 178.11 1jh3 s TYR 93 N 0.35 3.43 0.68 5.64 2.02 -1.25 -0.75 117.35 127.48 1jh3 s TYR 93 Ca 0.00 -2.97 -0.11 0.00 -0.37 0.00 0.00 57.07 53.62 1jh3 s TYR 93 Cb 0.00 -3.04 -0.00 0.00 -0.40 0.00 0.00 41.96 38.52 1jh3 s TYR 93 CO 0.00 -0.76 1.06 0.71 -1.57 0.00 0.00 175.55 174.99 1jh3 s TYR 94 N -0.51 3.35 -0.07 2.71 1.51 -0.09 -4.63 117.35 119.63 1jh3 s TYR 94 Ca 0.20 1.22 0.05 0.00 -1.01 0.00 0.00 57.07 57.53 1jh3 s TYR 94 Cb -0.18 -2.90 -0.01 0.00 -0.11 0.00 0.00 41.96 38.76 1jh3 s TYR 94 CO -0.05 -1.07 -0.23 -1.17 -1.11 0.00 0.00 175.55 171.92 1jh3 s LEU 95 N -5.37 2.20 -0.09 -1.29 0.20 -0.80 -0.36 118.68 113.16 1jh3 s LEU 95 Ca 0.57 -0.47 0.03 0.00 0.69 0.00 0.00 54.13 54.96 1jh3 s LEU 95 Cb -0.12 -1.42 0.01 0.00 -0.43 0.00 0.00 46.19 44.23 1jh3 s LEU 95 CO 0.54 0.24 -0.20 -0.63 -0.29 0.00 0.00 176.35 176.00 1jh3 s ILE 96 N -0.14 1.78 0.29 6.68 -1.09 -0.27 -1.12 121.20 127.34 1jh3 s ILE 96 Ca -0.04 -0.85 0.03 0.00 -2.23 0.00 0.00 60.65 57.56 1jh3 s ILE 96 Cb -0.14 -1.56 -0.04 0.00 -1.58 0.00 0.00 42.46 39.14 1jh3 s ILE 96 CO 0.04 0.50 0.18 0.00 -1.23 0.00 0.00 174.94 174.43 1jh3 s ARG 97 N 0.51 1.55 0.36 2.79 1.70 -0.02 -0.70 118.95 125.13 1jh3 s ARG 97 Ca -0.16 -1.88 0.09 0.00 -0.47 0.00 0.00 55.73 53.31 1jh3 s ARG 97 Cb -0.17 0.07 -0.07 0.00 -0.57 0.00 0.00 34.95 34.21 1jh3 s ARG 97 CO 0.06 -0.48 -0.06 1.52 -1.08 0.00 0.00 175.30 175.25 1jh3 s TYR 98 N -3.69 2.44 -2.00 5.89 -0.85 -1.26 -1.69 117.35 116.19 1jh3 s TYR 98 Ca 0.37 -0.53 0.18 0.00 -0.52 0.00 0.00 57.07 56.57 1jh3 s TYR 98 Cb 0.05 -1.48 1.06 0.00 0.38 0.00 0.00 41.96 41.97 1jh3 s TYR 98 CO 0.19 0.55 1.46 0.00 -1.52 0.00 0.00 175.55 176.22