#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1jh3 s LEU 2 N 0.00 1.93 -1.02 0.00 0.20 -1.26 -5.07 118.68 113.46 1jh3 s LEU 2 Ca 0.00 -1.17 -0.11 0.00 0.69 0.00 0.00 54.13 53.54 1jh3 s LEU 2 Cb 0.00 0.23 -0.08 0.00 -0.43 0.00 0.00 46.19 45.92 1jh3 s LEU 2 CO 0.00 -0.69 2.18 2.22 -0.29 0.00 0.00 176.35 179.78 1jh3 n PHE 3 N -0.08 1.83 -1.45 5.38 1.16 -1.26 -4.93 117.46 118.11 1jh3 n PHE 3 Ca -0.07 -2.16 -0.46 0.00 -1.87 0.00 0.00 57.45 52.89 1jh3 n PHE 3 Cb 0.63 -1.87 -0.10 0.00 -1.61 0.00 0.00 39.48 36.53 1jh3 n PHE 3 CO 0.00 0.00 0.00 0.43 -1.87 0.00 0.00 176.76 175.32 1jh3 n SER 4 N 5.14 1.26 0.00 5.98 7.64 -1.26 -4.89 113.62 127.49 1jh3 n SER 4 Ca 0.51 0.21 0.00 0.00 1.01 0.00 0.00 58.87 60.60 1jh3 n SER 4 Cb 0.24 -1.13 0.00 0.00 -1.01 0.00 0.00 64.21 62.30 1jh3 n SER 4 CO 0.00 0.00 0.00 0.61 -3.01 0.00 0.00 175.04 172.64 1jh3 n GLY 5 N 6.61 -1.14 0.07 0.23 0.00 -1.26 -4.28 105.19 105.42 1jh3 n GLY 5 Ca 0.52 0.00 -0.04 0.00 0.00 0.00 0.00 46.02 46.50 1jh3 n GLY 5 CO 0.00 0.00 0.00 -0.55 0.00 0.00 0.00 173.32 172.77 1jh3 h ASP 6 N 0.00 -0.04 -0.67 1.61 5.19 -1.91 -3.38 116.42 117.22 1jh3 h ASP 6 Ca 0.00 -0.21 -0.49 0.00 -0.62 0.00 0.00 57.03 55.71 1jh3 h ASP 6 Cb 0.00 0.01 -0.11 0.00 0.18 0.00 0.00 39.33 39.41 1jh3 h ASP 6 CO 0.00 0.56 1.01 2.30 -3.12 0.00 0.00 179.24 179.98 1jh3 n ILE 7 N -4.78 3.75 0.58 0.35 -6.64 -1.26 -4.68 119.36 106.68 1jh3 n ILE 7 Ca -0.03 -2.81 0.07 0.00 -1.77 0.00 0.00 62.75 58.20 1jh3 n ILE 7 Cb 0.12 -1.92 0.32 0.00 -1.44 0.00 0.00 39.64 36.72 1jh3 n ILE 7 CO 0.00 0.00 0.00 0.00 -1.77 0.00 0.00 176.55 174.78 1jh3 n ALA 8 N 1.80 1.73 0.11 -1.28 0.00 -1.26 0.12 120.51 121.73 1jh3 n ALA 8 Ca 0.54 -0.06 -0.20 0.00 0.00 0.00 0.00 53.44 53.72 1jh3 n ALA 8 Cb 0.55 -1.22 -0.13 0.00 0.00 0.00 0.00 19.45 18.66 1jh3 n ALA 8 CO 0.00 0.00 0.00 -0.91 0.00 0.00 0.00 177.50 176.59 1jh3 h ASN 9 N 0.00 0.71 -1.69 0.00 2.35 -1.93 -3.43 115.58 111.59 1jh3 h ASN 9 Ca 0.00 -0.70 -0.67 0.00 -0.55 0.00 0.00 56.30 54.38 1jh3 h ASN 9 Cb 0.15 -0.23 -0.14 0.00 0.05 0.00 0.00 38.32 38.16 1jh3 h ASN 9 CO 0.00 1.52 1.39 -0.76 -1.65 0.00 0.00 177.43 177.93 1jh3 s LEU 10 N -7.60 4.36 0.78 1.61 2.01 0.12 -4.95 118.68 115.01 1jh3 s LEU 10 Ca -0.07 -2.13 -0.12 0.00 0.01 0.00 0.00 54.13 51.82 1jh3 s LEU 10 Cb 0.06 -2.48 0.06 0.00 0.01 0.00 0.00 46.19 43.83 1jh3 s LEU 10 CO 0.92 -1.15 1.13 -0.89 1.01 0.00 0.00 176.35 177.36 1jh3 s THR 11 N 3.44 2.75 0.15 5.49 2.01 -1.26 -4.85 115.64 123.36 1jh3 s THR 11 Ca 0.43 0.24 -0.10 0.00 0.31 0.00 0.00 61.69 62.57 1jh3 s THR 11 Cb -0.01 -3.18 -0.07 0.00 0.01 0.00 0.00 72.50 69.25 1jh3 s THR 11 CO -0.05 -0.32 1.45 0.00 -0.69 0.00 0.00 174.62 175.01 1jh3 h ALA 12 N -0.95 0.54 -0.04 7.40 0.00 -1.96 0.33 119.26 124.59 1jh3 h ALA 12 Ca -0.46 -0.50 -0.08 0.00 0.00 0.00 0.00 54.91 53.87 1jh3 h ALA 12 Cb 1.29 -0.09 -0.01 0.00 0.00 0.00 0.00 17.79 18.98 1jh3 h ALA 12 CO 0.64 0.68 -0.34 0.00 0.00 0.00 0.00 179.25 180.22 1jh3 h ALA 13 N 0.77 1.36 0.04 0.00 0.00 -1.98 -0.12 119.26 119.32 1jh3 h ALA 13 Ca 0.02 -0.33 -0.22 0.00 0.00 0.00 0.00 54.91 54.38 1jh3 h ALA 13 Cb 1.10 -0.07 -0.01 0.00 0.00 0.00 0.00 17.79 18.81 1jh3 h ALA 13 CO 0.11 0.47 -1.01 1.49 0.00 0.00 0.00 179.25 180.31 1jh3 h GLU 14 N 0.06 0.18 0.53 0.00 4.57 -1.72 0.28 114.58 118.48 1jh3 h GLU 14 Ca 0.01 -0.24 -0.03 0.00 -1.18 0.00 0.00 59.36 57.92 1jh3 h GLU 14 Cb 0.64 0.08 0.01 0.00 -0.16 0.00 0.00 28.75 29.32 1jh3 h GLU 14 CO 0.05 1.04 -0.25 0.82 -1.18 0.00 0.00 179.01 179.48 1jh3 h ILE 15 N 0.08 0.37 -0.26 2.32 2.04 -0.32 0.28 117.51 122.02 1jh3 h ILE 15 Ca -0.06 -0.35 0.06 0.00 1.00 0.00 0.00 64.86 65.50 1jh3 h ILE 15 Cb 1.69 0.50 -0.05 0.00 -0.74 0.00 0.00 36.82 38.22 1jh3 h ILE 15 CO 0.15 0.05 -0.09 -0.33 0.00 0.00 0.00 178.15 177.93 1jh3 h GLU 16 N -0.96 -0.04 0.00 2.37 4.39 -0.85 0.12 114.58 119.61 1jh3 h GLU 16 Ca -0.07 0.00 0.00 0.00 0.34 0.00 0.00 59.36 59.63 1jh3 h GLU 16 Cb 0.62 0.01 0.00 0.00 -0.10 0.00 0.00 28.75 29.28 1jh3 h GLU 16 CO 0.12 -0.03 -0.46 1.04 -1.16 0.00 0.00 179.01 178.52 1jh3 n GLN 17 N -5.26 0.15 -0.14 2.33 1.13 0.07 -1.17 117.38 114.49 1jh3 n GLN 17 Ca -0.01 0.06 -0.10 0.00 -1.94 0.00 0.00 57.00 55.01 1jh3 n GLN 17 Cb 0.18 -1.61 -0.01 0.00 0.11 0.00 0.00 30.24 28.91 1jh3 n GLN 17 CO 0.00 0.00 0.00 0.78 -1.44 0.00 0.00 177.06 176.40 1jh3 h GLY 18 N 4.74 0.73 -1.39 1.08 0.00 0.12 -3.36 103.07 104.98 1jh3 h GLY 18 Ca 0.00 -0.49 0.00 0.00 0.00 0.00 0.00 47.33 46.84 1jh3 h GLY 18 CO 0.00 0.45 0.00 0.69 0.00 0.00 0.00 176.54 177.68 1jh3 n PHE 19 N -4.51 0.11 0.10 5.60 3.72 0.38 -4.46 117.46 118.40 1jh3 n PHE 19 Ca -0.00 -0.09 0.03 0.00 -0.05 0.00 0.00 57.45 57.34 1jh3 n PHE 19 Cb 0.24 -0.00 0.14 0.00 -0.94 0.00 0.00 39.48 38.92 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 0.92 0.04 0.06 -1.08 2.85 -0.32 -1.89 118.16 118.74 1jh3 n LYS 20 Ca 0.11 0.40 0.13 0.00 -1.05 0.00 0.00 58.31 57.90 1jh3 n LYS 20 Cb 0.42 -2.01 0.49 0.00 -0.65 0.00 0.00 35.03 33.29 1jh3 n LYS 20 CO 0.00 0.00 0.00 -3.47 -0.05 0.00 0.00 177.40 173.88 1jh3 n ASP 21 N -1.65 0.46 -3.45 -5.58 2.03 -1.26 -4.90 116.55 102.20 1jh3 n ASP 21 Ca -0.00 0.55 -0.11 0.00 0.52 0.00 0.00 54.79 55.74 1jh3 n ASP 21 Cb 0.39 -0.67 -0.02 0.00 -0.72 0.00 0.00 41.12 40.10 1jh3 n ASP 21 CO 0.00 0.00 0.00 0.54 -1.92 0.00 0.00 177.20 175.82 1jh3 s VAL 22 N -3.07 0.00 0.92 5.18 0.11 -0.79 -5.08 120.40 117.67 1jh3 s VAL 22 Ca 0.12 -0.07 -0.13 0.00 -2.93 0.00 0.00 61.98 58.97 1jh3 s VAL 22 Cb 0.15 -1.07 0.19 0.00 -1.53 0.00 0.00 36.38 34.12 1jh3 s VAL 22 CO 0.55 0.00 1.27 -2.16 -3.33 0.00 0.00 175.10 171.43 1jh3 s PRO 23 N -3.73 0.76 0.55 1.54 0.04 -1.26 -4.89 135.00 128.00 1jh3 s PRO 23 Ca 0.02 -0.61 0.05 0.00 0.04 0.00 0.00 61.00 60.49 1jh3 s PRO 23 Cb -0.01 -1.94 0.03 0.00 0.04 0.00 0.00 34.50 32.62 1jh3 s PRO 23 CO -0.11 -2.28 0.34 -1.12 0.04 0.00 0.00 177.00 173.87 1jh3 s SER 24 N -4.89 4.54 0.09 6.66 0.01 -1.26 -3.61 113.70 115.24 1jh3 s SER 24 Ca 0.73 -1.33 0.01 0.00 1.31 0.00 0.00 55.95 56.67 1jh3 s SER 24 Cb -0.03 0.49 -0.04 0.00 0.21 0.00 0.00 66.02 66.64 1jh3 s SER 24 CO 0.51 -1.09 -0.05 0.12 0.41 0.00 0.00 173.24 173.15 1jh3 s PHE 25 N -2.80 0.80 -0.02 2.43 5.36 -0.04 -4.91 117.98 118.79 1jh3 s PHE 25 Ca 0.28 -0.98 0.00 0.00 -0.96 0.00 0.00 56.93 55.28 1jh3 s PHE 25 Cb -0.02 -0.49 0.03 0.00 -0.34 0.00 0.00 43.02 42.20 1jh3 s PHE 25 CO 0.18 -0.23 0.02 0.08 -1.46 0.00 0.00 175.22 173.81 1jh3 s VAL 26 N -3.72 0.02 0.00 3.12 1.01 -1.25 -0.36 120.40 119.21 1jh3 s VAL 26 Ca 0.12 0.18 0.00 0.00 0.00 0.00 0.00 61.98 62.28 1jh3 s VAL 26 Cb 0.06 -0.14 0.00 0.00 0.00 0.00 0.00 36.38 36.30 1jh3 s VAL 26 CO -0.06 0.11 0.00 0.00 0.00 0.00 0.00 175.10 175.16 1jh3 n HIS 27 N 4.21 -0.01 1.97 5.22 1.44 -0.67 -4.89 115.22 122.48 1jh3 n HIS 27 Ca -0.27 0.00 0.14 0.00 -2.01 0.00 0.00 57.72 55.58 1jh3 n HIS 27 Cb 0.50 0.00 0.82 0.00 0.12 0.00 0.00 29.99 31.43 1jh3 n HIS 27 CO 0.00 0.00 0.00 -1.91 -2.81 0.00 0.00 176.34 171.62 1jh3 n GLU 28 N -0.00 1.04 -1.05 -1.40 4.07 -1.26 -0.51 120.64 121.52 1jh3 n GLU 28 Ca 0.00 -0.06 0.14 0.00 -0.06 0.00 0.00 57.16 57.18 1jh3 n GLU 28 Cb 0.00 -1.44 -0.04 0.00 -0.06 0.00 0.00 31.44 29.90 1jh3 n GLU 28 CO 0.00 0.00 0.00 0.41 -0.06 0.00 0.00 177.13 177.48 1jh3 n GLY 29 N 0.95 -2.16 0.00 8.31 0.00 -1.26 -4.75 105.19 106.28 1jh3 n GLY 29 Ca 0.21 -1.23 0.00 0.00 0.00 0.00 0.00 46.02 45.00 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 -3.63 -3.19 3.76 -0.02 0.00 -1.26 -5.01 105.19 95.84 1jh3 n GLY 30 Ca -0.01 -1.04 -0.39 0.00 0.00 0.00 0.00 46.02 44.58 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 -1.33 5.63 -0.26 1.61 1.47 -1.26 -4.93 116.67 117.60 1jh3 s ASP 31 Ca 0.00 2.72 -0.23 0.00 1.18 0.00 0.00 52.55 56.22 1jh3 s ASP 31 Cb 0.00 -2.63 0.07 0.00 -0.34 0.00 0.00 42.92 40.01 1jh3 s ASP 31 CO 0.00 -1.32 0.68 -0.69 0.68 0.00 0.00 175.17 174.52 1jh3 s VAL 32 N -1.31 -0.00 0.44 2.11 1.01 -1.26 -4.93 120.40 116.45 1jh3 s VAL 32 Ca 0.67 0.00 -0.23 0.00 0.00 0.00 0.00 61.98 62.42 1jh3 s VAL 32 Cb -0.39 -0.95 -0.08 0.00 0.00 0.00 0.00 36.38 34.95 1jh3 s VAL 32 CO 0.48 0.00 1.12 -2.16 0.00 0.00 0.00 175.10 174.54 1jh3 s PRO 33 N 0.52 3.92 0.41 2.72 0.04 -1.26 -2.93 135.00 138.42 1jh3 s PRO 33 Ca -0.01 1.66 0.22 0.00 0.04 0.00 0.00 61.00 62.92 1jh3 s PRO 33 Cb -0.05 -2.46 1.22 0.00 0.04 0.00 0.00 34.50 33.26 1jh3 s PRO 33 CO -0.02 -0.38 1.70 1.37 0.04 0.00 0.00 177.00 179.71 1jh3 h LEU 34 N 2.22 0.38 0.00 -3.56 -0.00 -1.65 0.55 115.31 113.25 1jh3 h LEU 34 Ca -0.49 0.12 0.00 0.00 -0.00 0.00 0.00 57.88 57.51 1jh3 h LEU 34 Cb 1.23 0.07 0.00 0.00 -0.00 0.00 0.00 40.66 41.96 1jh3 h LEU 34 CO 0.61 -0.04 0.00 0.55 -0.00 0.00 0.00 178.44 179.56 1jh3 n VAL 35 N -4.70 0.04 -0.08 0.15 3.14 -1.26 -0.69 118.33 114.93 1jh3 n VAL 35 Ca 0.30 0.01 -0.18 0.00 -2.96 0.00 0.00 64.34 61.51 1jh3 n VAL 35 Cb 1.10 -0.52 -0.13 0.00 -1.06 0.00 0.00 33.84 33.23 1jh3 n VAL 35 CO 0.00 0.00 0.00 -0.62 -6.46 0.00 0.00 176.83 169.75 1jh3 n GLU 36 N -1.46 0.69 0.18 1.45 -0.58 0.06 -4.17 120.64 116.81 1jh3 n GLU 36 Ca 0.08 0.19 0.13 0.00 -0.42 0.00 0.00 57.16 57.13 1jh3 n GLU 36 Cb 0.32 -1.60 0.31 0.00 -0.57 0.00 0.00 31.44 29.90 1jh3 n GLU 36 CO 0.00 0.00 0.00 1.37 -0.48 0.00 0.00 177.13 178.02 1jh3 h LEU 37 N 0.03 0.00 -0.12 -4.62 8.10 -0.93 -0.12 115.31 117.66 1jh3 h LEU 37 Ca -0.51 0.00 -0.14 0.00 0.11 0.00 0.00 57.88 57.34 1jh3 h LEU 37 Cb 1.97 0.00 -0.02 0.00 -0.44 0.00 0.00 40.66 42.17 1jh3 h LEU 37 CO -0.01 0.00 -0.67 0.17 -4.11 0.00 0.00 178.44 173.82 1jh3 h LEU 38 N 0.00 0.00 0.07 0.17 -0.00 -1.14 0.81 115.31 115.22 1jh3 h LEU 38 Ca 0.00 0.00 -0.17 0.00 -0.00 0.00 0.00 57.88 57.71 1jh3 h LEU 38 Cb 0.83 0.00 0.02 0.00 -0.00 0.00 0.00 40.66 41.51 1jh3 h LEU 38 CO 0.00 0.67 -0.72 1.62 -0.00 0.00 0.00 178.44 180.01 1jh3 h VAL 39 N 0.00 1.47 -0.33 0.15 3.04 -1.45 0.29 116.25 119.41 1jh3 h VAL 39 Ca -0.01 -2.31 -0.14 0.00 -1.01 0.00 0.00 66.70 63.23 1jh3 h VAL 39 Cb 1.47 2.90 -0.00 0.00 -2.01 0.00 0.00 31.29 33.64 1jh3 h VAL 39 CO 0.09 0.66 -0.35 -1.28 -1.01 0.00 0.00 177.57 175.68 1jh3 h SER 40 N -0.23 0.88 1.53 3.17 0.87 -1.15 -3.17 113.55 115.45 1jh3 h SER 40 Ca -0.11 -0.47 0.00 0.00 -1.23 0.00 0.00 61.79 59.98 1jh3 h SER 40 Cb 1.49 -0.25 0.00 0.00 -0.44 0.00 0.00 62.40 63.20 1jh3 h SER 40 CO 0.14 1.18 0.00 0.00 -0.53 0.00 0.00 176.83 177.61 1jh3 h ALA 41 N 0.73 1.00 -0.16 6.23 0.00 -0.79 -3.47 119.26 122.80 1jh3 h ALA 41 Ca 0.05 0.00 0.00 0.00 0.00 0.00 0.00 54.91 54.96 1jh3 h ALA 41 Cb 0.93 0.00 0.00 0.00 0.00 0.00 0.00 17.79 18.72 1jh3 h ALA 41 CO 0.09 0.00 0.00 0.41 0.00 0.00 0.00 179.25 179.75 1jh3 n GLY 42 N 1.08 1.13 0.15 0.00 0.00 0.71 -4.84 105.19 103.42 1jh3 n GLY 42 Ca 0.05 -0.40 -0.21 0.00 0.00 0.00 0.00 46.02 45.46 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 1.37 -1.90 -0.61 5.03 -0.99 -3.45 117.51 116.96 1jh3 h ILE 43 Ca 0.00 -2.44 0.08 0.00 -0.12 0.00 0.00 64.86 62.37 1jh3 h ILE 43 Cb 0.49 2.87 -0.21 0.00 -3.03 0.00 0.00 36.82 36.94 1jh3 h ILE 43 CO 0.00 0.72 -0.06 -0.44 -0.68 0.00 0.00 178.15 177.70 1jh3 s SER 44 N -7.20 -1.04 0.13 1.72 0.01 -1.19 -5.04 113.70 101.09 1jh3 s SER 44 Ca -0.11 1.48 0.26 0.00 1.31 0.00 0.00 55.95 58.88 1jh3 s SER 44 Cb 0.04 2.05 0.64 0.00 0.21 0.00 0.00 66.02 68.95 1jh3 s SER 44 CO 0.89 -0.21 1.57 -0.81 0.41 0.00 0.00 173.24 175.09 1jh3 n PRO 45 N 5.15 0.22 -2.93 12.44 -0.04 -1.26 -3.92 135.00 144.66 1jh3 n PRO 45 Ca -0.13 0.12 -0.43 0.00 -0.04 0.00 0.00 63.50 63.01 1jh3 n PRO 45 Cb 0.51 -1.70 -0.04 0.00 -0.04 0.00 0.00 33.50 32.24 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 -4.10 6.21 0.39 3.54 0.01 -1.26 -4.91 113.70 113.58 1jh3 s SER 46 Ca 0.09 -0.95 0.20 0.00 1.31 0.00 0.00 55.95 56.60 1jh3 s SER 46 Cb 0.14 -2.39 1.15 0.00 0.21 0.00 0.00 66.02 65.14 1jh3 s SER 46 CO 0.65 -1.29 1.73 0.11 0.41 0.00 0.00 173.24 174.85 1jh3 h LYS 47 N 9.40 0.33 -0.18 12.44 1.57 -1.98 0.50 116.57 138.65 1jh3 h LYS 47 Ca -0.28 -0.02 -0.03 0.00 -1.87 0.00 0.00 60.65 58.45 1jh3 h LYS 47 Cb 1.08 -0.07 -0.01 0.00 0.08 0.00 0.00 32.23 33.31 1jh3 h LYS 47 CO 1.13 0.22 -0.01 -0.09 -0.57 0.00 0.00 179.45 180.12 1jh3 h ARG 48 N 0.34 0.32 -0.10 3.15 9.65 -1.98 -0.71 114.38 125.04 1jh3 h ARG 48 Ca 0.66 -0.11 0.03 0.00 -1.10 0.00 0.00 59.98 59.46 1jh3 h ARG 48 Cb 1.73 -0.03 -0.03 0.00 -1.39 0.00 0.00 29.97 30.25 1jh3 h ARG 48 CO -0.37 0.55 -0.09 0.37 2.80 0.00 0.00 179.97 183.23 1jh3 h GLN 49 N 0.06 -0.10 -0.26 0.20 5.75 -0.54 -1.44 115.11 118.78 1jh3 h GLN 49 Ca 0.05 0.01 0.06 0.00 -0.15 0.00 0.00 58.65 58.62 1jh3 h GLN 49 Cb 0.41 0.02 -0.08 0.00 1.07 0.00 0.00 27.48 28.90 1jh3 h GLN 49 CO 0.01 -0.06 -0.33 0.00 -2.65 0.00 0.00 178.83 175.79 1jh3 h ALA 50 N 0.98 -0.30 -0.46 3.38 0.00 -0.70 0.46 119.26 122.61 1jh3 h ALA 50 Ca 0.07 0.06 0.09 0.00 0.00 0.00 0.00 54.91 55.13 1jh3 h ALA 50 Cb 0.20 0.67 -0.08 0.00 0.00 0.00 0.00 17.79 18.59 1jh3 h ALA 50 CO -0.16 -0.78 -0.00 0.00 0.00 0.00 0.00 179.25 178.31 1jh3 h ARG 51 N -0.33 0.11 0.00 0.00 3.08 -0.76 -0.49 114.38 115.98 1jh3 h ARG 51 Ca 0.13 -0.01 -0.11 0.00 0.07 0.00 0.00 59.98 60.06 1jh3 h ARG 51 Cb 0.55 -0.02 -0.02 0.00 0.08 0.00 0.00 29.97 30.56 1jh3 h ARG 51 CO -0.44 0.07 -0.60 1.49 -1.07 0.00 0.00 179.97 179.41 1jh3 h GLU 52 N 0.11 0.00 0.00 0.04 4.81 -0.27 0.35 114.58 119.62 1jh3 h GLU 52 Ca 0.23 0.00 0.00 0.00 -0.13 0.00 0.00 59.36 59.46 1jh3 h GLU 52 Cb 0.34 0.00 0.00 0.00 0.63 0.00 0.00 28.75 29.72 1jh3 h GLU 52 CO -0.39 0.48 0.00 -0.44 -0.73 0.00 0.00 179.01 177.94 1jh3 h ASP 53 N 0.00 0.00 0.00 1.04 5.19 0.29 0.10 116.42 123.04 1jh3 h ASP 53 Ca -0.02 0.00 0.00 0.00 -0.62 0.00 0.00 57.03 56.39 1jh3 h ASP 53 Cb 1.41 0.00 0.00 0.00 0.18 0.00 0.00 39.33 40.92 1jh3 h ASP 53 CO 0.06 0.00 -1.19 -0.38 -3.12 0.00 0.00 179.24 174.62 1jh3 n ILE 54 N -2.53 0.00 1.08 0.35 5.41 -0.23 -4.48 119.36 118.96 1jh3 n ILE 54 Ca 0.01 -0.26 0.12 0.00 1.00 0.00 0.00 62.75 63.62 1jh3 n ILE 54 Cb 0.19 0.50 0.24 0.00 -0.71 0.00 0.00 39.64 39.87 1jh3 n ILE 54 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 176.55 176.55 1jh3 n GLN 55 N -1.68 0.34 -3.03 0.38 6.02 0.12 -3.70 117.38 115.82 1jh3 n GLN 55 Ca -0.01 -0.21 -0.40 0.00 -0.01 0.00 0.00 57.00 56.38 1jh3 n GLN 55 Cb 0.26 -1.50 -0.05 0.00 1.02 0.00 0.00 30.24 29.97 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 -2.81 7.24 0.00 1.08 0.01 0.33 -4.90 114.94 115.88 1jh3 s ASN 56 Ca 0.15 1.47 0.00 0.00 -0.71 0.00 0.00 52.86 53.78 1jh3 s ASN 56 Cb 0.18 -2.46 0.00 0.00 0.41 0.00 0.00 41.25 39.38 1jh3 s ASN 56 CO 0.65 0.11 0.26 0.61 -1.51 0.00 0.00 177.10 177.22 1jh3 n GLY 57 N 2.07 -0.26 0.00 0.66 0.00 -1.26 -2.49 105.19 103.92 1jh3 n GLY 57 Ca -0.05 0.00 0.14 0.00 0.00 0.00 0.00 46.02 46.11 1jh3 n GLY 57 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1jh3 n ALA 58 N -0.50 2.56 -3.36 4.61 0.00 -1.26 -4.55 120.51 118.00 1jh3 n ALA 58 Ca 0.00 -0.15 -0.46 0.00 0.00 0.00 0.00 53.44 52.84 1jh3 n ALA 58 Cb 0.00 -1.40 -0.02 0.00 0.00 0.00 0.00 19.45 18.03 1jh3 n ALA 58 CO 0.00 0.00 0.00 -1.50 0.00 0.00 0.00 177.50 176.00 1jh3 s ILE 59 N -3.00 5.59 -0.86 0.00 -1.16 -1.04 -0.56 121.20 120.17 1jh3 s ILE 59 Ca 0.13 -2.83 -0.25 0.00 -0.51 0.00 0.00 60.65 57.19 1jh3 s ILE 59 Cb 0.19 -4.43 0.03 0.00 0.61 0.00 0.00 42.46 38.86 1jh3 s ILE 59 CO 0.56 -1.07 1.41 -0.31 -2.81 0.00 0.00 174.94 172.72 1jh3 s TYR 60 N -0.32 2.34 0.30 3.50 2.02 -0.11 -1.74 117.35 123.34 1jh3 s TYR 60 Ca 0.22 -0.33 -0.28 0.00 -0.37 0.00 0.00 57.07 56.32 1jh3 s TYR 60 Cb -0.10 -4.61 -0.09 0.00 -0.40 0.00 0.00 41.96 36.75 1jh3 s TYR 60 CO -0.09 -2.02 0.96 0.08 -1.57 0.00 0.00 175.55 172.92 1jh3 s VAL 61 N 5.75 4.06 -0.86 0.71 1.01 0.10 -0.60 120.40 130.57 1jh3 s VAL 61 Ca 0.43 1.85 0.00 0.00 0.00 0.00 0.00 61.98 64.26 1jh3 s VAL 61 Cb -0.05 -4.09 0.00 0.00 0.00 0.00 0.00 36.38 32.24 1jh3 s VAL 61 CO 0.04 0.27 0.00 -0.46 0.00 0.00 0.00 175.10 174.95 1jh3 n ASN 62 N 0.89 -4.28 0.00 3.32 0.23 0.26 -0.15 115.26 115.54 1jh3 n ASN 62 Ca 0.01 0.20 0.00 0.00 -0.53 0.00 0.00 54.58 54.26 1jh3 n ASN 62 Cb 0.48 -3.26 0.00 0.00 -2.08 0.00 0.00 39.78 34.92 1jh3 n ASN 62 CO 0.00 0.00 0.00 0.61 -0.93 0.00 0.00 177.26 176.94 1jh3 n GLY 63 N 0.20 0.98 3.25 4.83 0.00 -1.25 -5.06 105.19 108.14 1jh3 n GLY 63 Ca -0.08 -0.00 -0.11 0.00 0.00 0.00 0.00 46.02 45.82 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 -0.89 0.38 -0.35 1.61 2.56 0.79 -4.96 118.70 117.85 1jh3 s GLU 64 Ca 0.00 0.72 -0.33 0.00 0.00 0.00 0.00 54.97 55.36 1jh3 s GLU 64 Cb 0.00 0.00 -0.10 0.00 2.00 0.00 0.00 34.13 36.03 1jh3 s GLU 64 CO 0.00 -0.14 2.23 -2.13 -0.56 0.00 0.00 175.26 174.65 1jh3 n ARG 65 N 4.05 1.24 -3.22 4.30 0.00 -1.26 0.03 116.66 121.80 1jh3 n ARG 65 Ca -0.22 0.32 -0.24 0.00 -0.00 0.00 0.00 57.85 57.70 1jh3 n ARG 65 Cb 0.55 -2.67 -0.07 0.00 0.00 0.00 0.00 32.46 30.27 1jh3 n ARG 65 CO 0.00 0.00 0.00 1.28 0.00 0.00 0.00 177.63 178.91 1jh3 n LEU 66 N 10.67 0.25 -2.14 6.15 4.77 -0.71 -4.86 117.00 131.13 1jh3 n LEU 66 Ca 0.39 -4.69 -0.15 0.00 -0.03 0.00 0.00 56.01 51.53 1jh3 n LEU 66 Cb 0.29 0.58 -0.15 0.00 -2.33 0.00 0.00 43.42 41.81 1jh3 n LEU 66 CO 0.74 2.05 1.71 0.00 -1.33 0.00 0.00 177.39 180.56 1jh3 n GLN 67 N 1.53 2.16 -3.71 3.23 0.00 -1.26 -4.75 117.38 114.58 1jh3 n GLN 67 Ca 0.22 -1.25 -0.14 0.00 0.00 0.00 0.00 57.00 55.84 1jh3 n GLN 67 Cb 0.52 -2.06 -0.08 0.00 0.00 0.00 0.00 30.24 28.61 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 1.79 -0.36 0.38 2.61 -1.08 -1.24 -4.38 116.67 114.40 1jh3 s ASP 68 Ca 0.66 0.45 0.12 0.00 -0.52 0.00 0.00 52.55 53.27 1jh3 s ASP 68 Cb 0.32 0.54 0.76 0.00 -1.46 0.00 0.00 42.92 43.08 1jh3 s ASP 68 CO -0.03 -0.38 1.86 0.58 0.52 0.00 0.00 175.17 177.72 1jh3 h VAL 69 N 3.89 1.23 -0.00 1.11 2.07 -1.91 -0.84 116.25 121.81 1jh3 h VAL 69 Ca -0.28 -1.10 0.00 0.00 0.82 0.00 0.00 66.70 66.14 1jh3 h VAL 69 Cb 1.17 1.55 0.00 0.00 -1.52 0.00 0.00 31.29 32.49 1jh3 h VAL 69 CO 0.34 0.32 -0.03 0.61 0.02 0.00 0.00 177.57 178.83 1jh3 n GLY 70 N -0.61 -0.92 0.07 2.17 0.00 -1.26 -3.64 105.19 101.00 1jh3 n GLY 70 Ca -0.02 -0.24 -0.05 0.00 0.00 0.00 0.00 46.02 45.72 1jh3 n GLY 70 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1jh3 n ALA 71 N -0.90 0.47 -2.91 4.61 0.00 -0.59 -5.05 120.51 116.14 1jh3 n ALA 71 Ca 0.19 -0.45 -0.17 0.00 0.00 0.00 0.00 53.44 53.01 1jh3 n ALA 71 Cb 0.21 0.02 -0.15 0.00 0.00 0.00 0.00 19.45 19.53 1jh3 n ALA 71 CO 0.00 0.00 0.00 0.42 0.00 0.00 0.00 177.50 177.92 1jh3 s ILE 72 N -2.24 0.48 0.00 0.00 1.09 -0.42 -4.86 121.20 115.24 1jh3 s ILE 72 Ca -0.15 -0.23 0.00 0.00 -1.10 0.00 0.00 60.65 59.17 1jh3 s ILE 72 Cb 0.02 -0.43 0.00 0.00 -1.06 0.00 0.00 42.46 41.00 1jh3 s ILE 72 CO 0.23 0.15 0.00 0.18 -0.10 0.00 0.00 174.94 175.40 1jh3 n LEU 73 N 3.13 0.00 0.00 2.97 4.77 -1.26 -3.18 117.00 123.43 1jh3 n LEU 73 Ca -0.15 0.00 0.00 0.00 -0.03 0.00 0.00 56.01 55.83 1jh3 n LEU 73 Cb 0.57 0.00 0.00 0.00 -2.33 0.00 0.00 43.42 41.66 1jh3 n LEU 73 CO 0.25 0.00 0.00 0.35 -1.33 0.00 0.00 177.39 176.66 1jh3 n THR 74 N 0.00 0.00 -0.00 -5.08 -2.24 -1.15 -3.87 114.28 101.94 1jh3 n THR 74 Ca 0.00 0.00 -0.11 0.00 -2.27 0.00 0.00 64.05 61.67 1jh3 n THR 74 Cb 0.00 -1.26 -0.05 0.00 -2.10 0.00 0.00 70.33 66.93 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 -0.22 0.11 0.00 6.98 0.00 -1.87 -2.24 119.26 122.03 1jh3 h ALA 75 Ca 0.00 0.01 0.00 0.00 0.00 0.00 0.00 54.91 54.92 1jh3 h ALA 75 Cb 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17.79 17.79 1jh3 h ALA 75 CO 0.00 -0.42 0.00 -0.85 0.00 0.00 0.00 179.25 177.98 1jh3 n GLU 76 N -5.07 0.20 0.00 0.00 0.28 -1.26 -0.52 120.64 114.28 1jh3 n GLU 76 Ca -0.05 0.40 0.15 0.00 -0.16 0.00 0.00 57.16 57.50 1jh3 n GLU 76 Cb 0.05 -1.86 0.71 0.00 1.43 0.00 0.00 31.44 31.77 1jh3 n GLU 76 CO 0.00 0.00 0.00 1.58 -0.16 0.00 0.00 177.13 178.55 1jh3 n HIS 77 N -2.23 0.00 0.00 -1.84 -0.00 -0.88 -4.50 115.22 105.77 1jh3 n HIS 77 Ca 0.02 0.00 0.00 0.00 0.46 0.00 0.00 57.72 58.20 1jh3 n HIS 77 Cb 0.25 -0.08 0.00 0.00 -0.12 0.00 0.00 29.99 30.03 1jh3 n HIS 77 CO 0.00 0.00 0.00 -2.13 0.46 0.00 0.00 176.34 174.67 1jh3 n ARG 78 N -0.73 0.00 -0.37 1.57 0.00 -0.07 -4.53 116.66 112.53 1jh3 n ARG 78 Ca 0.19 0.00 0.00 0.00 -0.00 0.00 0.00 57.85 58.04 1jh3 n ARG 78 Cb 0.24 0.00 0.00 0.00 0.00 0.00 0.00 32.46 32.70 1jh3 n ARG 78 CO 0.00 0.00 0.00 1.47 0.00 0.00 0.00 177.63 179.10 1jh3 n LEU 79 N -0.36 0.00 0.00 6.15 -0.00 0.32 -4.92 117.00 118.19 1jh3 n LEU 79 Ca 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 56.01 56.01 1jh3 n LEU 79 Cb 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 43.42 43.42 1jh3 n LEU 79 CO 0.00 -0.33 0.12 -1.84 -0.00 0.00 0.00 177.39 175.35 1jh3 n GLU 80 N -0.66 0.00 -1.13 1.47 0.28 -1.26 -4.04 120.64 115.31 1jh3 n GLU 80 Ca 0.00 0.00 0.00 0.00 -0.16 0.00 0.00 57.16 57.00 1jh3 n GLU 80 Cb 0.00 -1.42 0.00 0.00 1.43 0.00 0.00 31.44 31.45 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 -0.71 0.72 1.77 -1.84 0.00 -1.25 -4.90 105.19 98.97 1jh3 n GLY 81 Ca 0.00 -0.40 0.00 0.00 0.00 0.00 0.00 46.02 45.62 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 -0.85 0.00 -4.71 1.61 1.74 -1.26 -4.74 116.66 108.45 1jh3 n ARG 82 Ca 0.00 0.00 -0.32 0.00 -0.77 0.00 0.00 57.85 56.76 1jh3 n ARG 82 Cb 0.33 -0.06 -0.07 0.00 -1.02 0.00 0.00 32.46 31.64 1jh3 n ARG 82 CO 0.00 0.00 0.00 -0.06 -1.52 0.00 0.00 177.63 176.05 1jh3 s PHE 83 N -1.47 1.80 -0.06 -1.55 0.08 -1.26 -4.03 117.98 111.49 1jh3 s PHE 83 Ca 0.00 -1.08 -0.04 0.00 0.12 0.00 0.00 56.93 55.93 1jh3 s PHE 83 Cb 0.00 -1.47 0.02 0.00 -0.57 0.00 0.00 43.02 41.00 1jh3 s PHE 83 CO 0.00 0.06 0.15 0.99 -0.10 0.00 0.00 175.22 176.32 1jh3 s THR 84 N -2.97 -0.02 -0.14 0.64 2.01 0.15 -4.25 115.64 111.05 1jh3 s THR 84 Ca 0.08 0.07 -0.03 0.00 0.31 0.00 0.00 61.69 62.11 1jh3 s THR 84 Cb 0.01 -0.23 -0.03 0.00 0.01 0.00 0.00 72.50 72.27 1jh3 s THR 84 CO 0.05 0.03 -0.03 -0.69 -0.69 0.00 0.00 174.62 173.29 1jh3 s VAL 85 N 0.49 3.95 -0.24 3.82 1.01 -1.26 -1.21 120.40 126.96 1jh3 s VAL 85 Ca -0.03 -0.34 -0.02 0.00 0.00 0.00 0.00 61.98 61.58 1jh3 s VAL 85 Cb -0.05 -2.72 0.07 0.00 0.00 0.00 0.00 36.38 33.69 1jh3 s VAL 85 CO -0.02 0.51 0.05 -0.63 0.00 0.00 0.00 175.10 175.01 1jh3 s ILE 86 N 0.17 0.69 -0.59 2.22 -1.09 -0.60 -0.57 121.20 121.42 1jh3 s ILE 86 Ca -0.01 -0.89 -0.17 0.00 -2.23 0.00 0.00 60.65 57.34 1jh3 s ILE 86 Cb -0.14 -1.30 0.12 0.00 -1.58 0.00 0.00 42.46 39.57 1jh3 s ILE 86 CO 0.03 -0.38 0.62 -0.13 -1.23 0.00 0.00 174.94 173.85 1jh3 s ARG 87 N 1.76 3.06 -0.40 2.79 0.52 0.23 -0.64 118.95 126.27 1jh3 s ARG 87 Ca 0.03 -1.58 -0.24 0.00 -0.52 0.00 0.00 55.73 53.41 1jh3 s ARG 87 Cb -0.17 -4.31 0.02 0.00 0.52 0.00 0.00 34.95 31.01 1jh3 s ARG 87 CO -0.15 -1.43 0.83 0.50 0.02 0.00 0.00 175.30 175.06 1jh3 s ARG 88 N 2.02 3.66 1.08 3.54 3.52 -0.49 -0.93 118.95 131.35 1jh3 s ARG 88 Ca 0.08 0.24 -0.16 0.00 -0.13 0.00 0.00 55.73 55.76 1jh3 s ARG 88 Cb -0.26 -3.85 0.12 0.00 -1.56 0.00 0.00 34.95 29.40 1jh3 s ARG 88 CO 0.03 -0.98 0.33 0.41 -0.81 0.00 0.00 175.30 174.28 1jh3 n GLY 89 N 4.67 -2.20 5.00 8.12 0.00 0.28 -1.99 105.19 119.07 1jh3 n GLY 89 Ca 0.04 -0.84 0.00 0.00 0.00 0.00 0.00 46.02 45.22 1jh3 n GLY 89 CO 0.00 0.00 0.00 0.28 0.00 0.00 0.00 173.32 173.60 1jh3 n LYS 90 N -2.58 0.00 0.00 1.61 4.01 -1.26 -4.60 118.16 115.34 1jh3 n LYS 90 Ca 0.03 0.00 0.00 0.00 -0.51 0.00 0.00 58.31 57.83 1jh3 n LYS 90 Cb 0.58 0.00 0.00 0.00 -0.51 0.00 0.00 35.03 35.10 1jh3 n LYS 90 CO 0.00 0.00 0.00 1.17 -1.11 0.00 0.00 177.40 177.46 1jh3 n LYS 91 N 0.00 0.00 -3.62 1.97 3.00 -1.20 -5.12 118.16 113.20 1jh3 n LYS 91 Ca 0.00 0.00 -0.08 0.00 -0.00 0.00 0.00 58.31 58.23 1jh3 n LYS 91 Cb 0.00 0.00 0.03 0.00 0.00 0.00 0.00 35.03 35.06 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 0.00 1.02 -2.05 1.64 3.00 -0.84 -5.04 118.16 115.89 1jh3 n LYS 92 Ca 0.00 -2.02 -0.31 0.00 -0.00 0.00 0.00 58.31 55.98 1jh3 n LYS 92 Cb 0.00 2.54 -0.00 0.00 0.00 0.00 0.00 35.03 37.56 1jh3 n LYS 92 CO 0.00 0.00 0.00 -0.47 0.00 0.00 0.00 177.40 176.93 1jh3 s TYR 93 N -2.55 3.51 0.09 5.64 5.04 -1.26 -1.40 117.35 126.41 1jh3 s TYR 93 Ca 0.16 1.37 -0.07 0.00 -2.44 0.00 0.00 57.07 56.09 1jh3 s TYR 93 Cb -0.04 -2.77 -0.01 0.00 0.35 0.00 0.00 41.96 39.49 1jh3 s TYR 93 CO 0.11 -0.63 0.15 0.71 -1.34 0.00 0.00 175.55 174.55 1jh3 s TYR 94 N -2.94 0.24 -0.05 4.97 1.51 0.19 -4.88 117.35 116.38 1jh3 s TYR 94 Ca 0.57 -0.69 0.05 0.00 -1.01 0.00 0.00 57.07 55.99 1jh3 s TYR 94 Cb -0.11 -0.13 -0.02 0.00 -0.11 0.00 0.00 41.96 41.59 1jh3 s TYR 94 CO 0.45 -0.52 -0.21 -1.17 -1.11 0.00 0.00 175.55 172.99 1jh3 s LEU 95 N -2.88 2.30 -0.04 -1.29 2.96 -1.24 -1.56 118.68 116.93 1jh3 s LEU 95 Ca 0.06 -0.40 0.06 0.00 -0.22 0.00 0.00 54.13 53.64 1jh3 s LEU 95 Cb 0.05 -1.43 -0.01 0.00 0.50 0.00 0.00 46.19 45.30 1jh3 s LEU 95 CO -0.10 0.29 -0.23 -0.63 -1.32 0.00 0.00 176.35 174.35 1jh3 s ILE 96 N -0.40 1.90 0.27 6.68 -1.09 -0.35 -0.86 121.20 127.35 1jh3 s ILE 96 Ca 0.04 -1.00 0.06 0.00 -2.23 0.00 0.00 60.65 57.52 1jh3 s ILE 96 Cb -0.12 -1.61 -0.02 0.00 -1.58 0.00 0.00 42.46 39.13 1jh3 s ILE 96 CO 0.02 0.53 0.21 -1.14 -1.23 0.00 0.00 174.94 173.33 1jh3 n ARG 97 N 2.86 0.38 -4.48 2.79 0.63 0.51 -0.68 116.66 118.68 1jh3 n ARG 97 Ca -0.17 -2.66 -0.24 0.00 -0.92 0.00 0.00 57.85 53.86 1jh3 n ARG 97 Cb 0.52 2.06 -0.10 0.00 0.45 0.00 0.00 32.46 35.39 1jh3 n ARG 97 CO 0.00 0.00 0.00 1.52 -2.51 0.00 0.00 177.63 176.64 1jh3 s TYR 98 N -3.02 2.26 -2.00 -0.14 -0.85 -1.26 -1.67 117.35 110.67 1jh3 s TYR 98 Ca 0.29 -0.41 0.23 0.00 -0.52 0.00 0.00 57.07 56.66 1jh3 s TYR 98 Cb 0.01 -1.09 1.36 0.00 0.38 0.00 0.00 41.96 42.63 1jh3 s TYR 98 CO 0.21 0.63 1.74 0.00 -1.52 0.00 0.00 175.55 176.61