#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 2.84 -4.47 0.00 7.99 -1.26 -4.91 117.00 117.19 1jh3 n LEU 2 Ca 0.00 1.06 -0.43 0.00 -0.01 0.00 0.00 56.01 56.62 1jh3 n LEU 2 Cb 0.00 -1.33 -0.06 0.00 -0.11 0.00 0.00 43.42 41.92 1jh3 n LEU 2 CO 0.00 -0.38 0.45 0.12 -1.51 0.00 0.00 177.39 176.07 1jh3 s PHE 3 N 2.02 2.98 0.00 -1.77 5.36 -1.26 -4.77 117.98 120.54 1jh3 s PHE 3 Ca 0.86 -0.39 0.00 0.00 -0.96 0.00 0.00 56.93 56.44 1jh3 s PHE 3 Cb -0.78 -3.68 0.00 0.00 -0.34 0.00 0.00 43.02 38.22 1jh3 s PHE 3 CO 0.47 -1.12 0.00 0.43 -1.46 0.00 0.00 175.22 173.54 1jh3 n SER 4 N 6.52 -0.72 0.00 6.13 7.64 -1.26 -5.05 113.62 126.88 1jh3 n SER 4 Ca -0.04 0.00 0.00 0.00 1.01 0.00 0.00 58.87 59.84 1jh3 n SER 4 Cb 0.46 0.00 0.00 0.00 -1.01 0.00 0.00 64.21 63.66 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 0.00 0.39 0.08 0.23 0.00 -1.26 -4.74 105.19 99.89 1jh3 n GLY 5 Ca 0.00 -1.41 -0.08 0.00 0.00 0.00 0.00 46.02 44.53 1jh3 n GLY 5 CO 0.00 0.00 0.00 -1.80 0.00 0.00 0.00 173.32 171.52 1jh3 h ASP 6 N 0.00 -0.04 -1.12 1.61 3.58 -1.99 -3.32 116.42 115.14 1jh3 h ASP 6 Ca 0.00 -0.45 -0.61 0.00 0.42 0.00 0.00 57.03 56.39 1jh3 h ASP 6 Cb 0.00 0.01 -0.15 0.00 1.72 0.00 0.00 39.33 40.91 1jh3 h ASP 6 CO 0.00 0.66 1.30 2.30 -2.88 0.00 0.00 179.24 180.61 1jh3 n ILE 7 N -4.75 4.22 0.24 2.25 -0.00 -1.26 -4.69 119.36 115.36 1jh3 n ILE 7 Ca -0.05 -3.62 0.08 0.00 -0.00 0.00 0.00 62.75 59.15 1jh3 n ILE 7 Cb 0.24 -1.81 0.36 0.00 -0.00 0.00 0.00 39.64 38.43 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 1.24 1.29 0.11 -1.28 0.00 -1.25 -0.09 120.51 120.53 1jh3 n ALA 8 Ca 0.55 0.07 0.06 0.00 0.00 0.00 0.00 53.44 54.13 1jh3 n ALA 8 Cb 0.41 -1.23 0.01 0.00 0.00 0.00 0.00 19.45 18.64 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 0.00 -0.81 0.00 2.35 -1.93 -3.43 115.58 111.76 1jh3 h ASN 9 Ca 0.00 0.00 -0.35 0.00 -0.55 0.00 0.00 56.30 55.40 1jh3 h ASN 9 Cb 0.13 0.00 -0.24 0.00 0.05 0.00 0.00 38.32 38.26 1jh3 h ASN 9 CO 0.00 0.26 -0.74 0.00 -1.65 0.00 0.00 177.43 175.30 1jh3 n LEU 10 N -2.91 -1.54 -4.88 1.61 -0.00 0.88 -4.99 117.00 105.16 1jh3 n LEU 10 Ca -0.02 -3.94 -0.30 0.00 -0.00 0.00 0.00 56.01 51.75 1jh3 n LEU 10 Cb 0.67 0.78 0.21 0.00 -0.00 0.00 0.00 43.42 45.08 1jh3 n LEU 10 CO 0.40 2.06 0.85 0.42 -0.00 0.00 0.00 177.39 181.12 1jh3 s THR 11 N -0.21 1.92 0.09 1.47 -4.23 -0.47 -4.57 115.64 109.64 1jh3 s THR 11 Ca 0.32 0.00 -0.21 0.00 -1.18 0.00 0.00 61.69 60.63 1jh3 s THR 11 Cb 0.23 -2.92 -0.10 0.00 1.34 0.00 0.00 72.50 71.05 1jh3 s THR 11 CO -0.17 0.00 1.64 0.00 -0.54 0.00 0.00 174.62 175.55 1jh3 h ALA 12 N -1.91 0.22 0.00 3.99 0.00 -1.89 0.63 119.26 120.30 1jh3 h ALA 12 Ca -0.44 -0.09 -0.10 0.00 0.00 0.00 0.00 54.91 54.28 1jh3 h ALA 12 Cb 1.23 -0.07 -0.01 0.00 0.00 0.00 0.00 17.79 18.94 1jh3 h ALA 12 CO 0.32 -0.21 -0.46 0.00 0.00 0.00 0.00 179.25 178.90 1jh3 h ALA 13 N 0.93 1.23 -0.14 0.00 0.00 -1.94 -1.33 119.26 118.01 1jh3 h ALA 13 Ca 0.06 -0.42 -0.18 0.00 0.00 0.00 0.00 54.91 54.37 1jh3 h ALA 13 Cb 0.15 -0.07 -0.00 0.00 0.00 0.00 0.00 17.79 17.86 1jh3 h ALA 13 CO -0.01 0.57 -0.67 1.49 0.00 0.00 0.00 179.25 180.64 1jh3 h GLU 14 N 0.00 0.54 0.08 0.00 4.57 -1.66 -1.93 114.58 116.19 1jh3 h GLU 14 Ca -0.00 -0.40 -0.00 0.00 -1.18 0.00 0.00 59.36 57.77 1jh3 h GLU 14 Cb 0.82 0.07 0.00 0.00 -0.16 0.00 0.00 28.75 29.48 1jh3 h GLU 14 CO 0.06 1.03 -0.04 0.82 -1.18 0.00 0.00 179.01 179.70 1jh3 h ILE 15 N 0.39 1.18 -0.29 2.32 2.04 0.36 0.25 117.51 123.76 1jh3 h ILE 15 Ca -0.02 -1.35 -0.00 0.00 1.00 0.00 0.00 64.86 64.49 1jh3 h ILE 15 Cb 1.25 2.00 -0.01 0.00 -0.74 0.00 0.00 36.82 39.31 1jh3 h ILE 15 CO 0.12 0.31 0.18 -0.08 0.00 0.00 0.00 178.15 178.68 1jh3 h GLU 16 N -0.76 0.38 0.00 2.37 4.22 -1.26 0.29 114.58 119.82 1jh3 h GLU 16 Ca -0.01 -0.03 -0.15 0.00 0.08 0.00 0.00 59.36 59.25 1jh3 h GLU 16 Cb 0.59 -0.08 -0.02 0.00 0.50 0.00 0.00 28.75 29.74 1jh3 h GLU 16 CO 0.02 0.29 -0.72 1.96 -2.18 0.00 0.00 179.01 178.37 1jh3 h GLN 17 N 0.37 0.00 -0.49 1.92 1.08 -1.44 -1.77 115.11 114.78 1jh3 h GLN 17 Ca 0.10 0.00 -0.09 0.00 -1.45 0.00 0.00 58.65 57.22 1jh3 h GLN 17 Cb -0.00 0.00 -0.02 0.00 -0.05 0.00 0.00 27.48 27.41 1jh3 h GLN 17 CO -0.02 0.71 -0.04 0.78 -0.95 0.00 0.00 178.83 179.30 1jh3 h GLY 18 N 3.29 0.90 -0.04 3.46 0.00 -0.11 -3.32 103.07 107.26 1jh3 h GLY 18 Ca -0.01 -0.64 0.00 0.00 0.00 0.00 0.00 47.33 46.68 1jh3 h GLY 18 CO 0.09 0.59 -0.02 0.69 0.00 0.00 0.00 176.54 177.89 1jh3 n PHE 19 N -4.19 0.00 0.00 5.60 3.72 0.10 -4.72 117.46 117.97 1jh3 n PHE 19 Ca 0.02 -0.51 0.00 0.00 -0.05 0.00 0.00 57.45 56.92 1jh3 n PHE 19 Cb 0.33 -0.06 0.00 0.00 -0.94 0.00 0.00 39.48 38.81 1jh3 n PHE 19 CO 0.00 0.00 0.00 1.17 -0.05 0.00 0.00 176.76 177.88 1jh3 n LYS 20 N -0.59 0.00 0.06 -1.08 4.81 -0.67 -2.25 118.16 118.45 1jh3 n LYS 20 Ca 0.03 0.40 0.13 0.00 -0.87 0.00 0.00 58.31 58.00 1jh3 n LYS 20 Cb 0.38 -1.55 0.48 0.00 0.02 0.00 0.00 35.03 34.36 1jh3 n LYS 20 CO 0.00 0.00 0.00 -3.47 1.17 0.00 0.00 177.40 175.10 1jh3 n ASP 21 N -1.40 0.46 -4.55 3.14 2.03 -1.26 -4.75 116.55 110.22 1jh3 n ASP 21 Ca 0.00 0.55 -0.26 0.00 0.52 0.00 0.00 54.79 55.61 1jh3 n ASP 21 Cb 0.05 -0.67 -0.11 0.00 -0.72 0.00 0.00 41.12 39.66 1jh3 n ASP 21 CO 0.00 0.00 0.00 0.68 -1.92 0.00 0.00 177.20 175.96 1jh3 s VAL 22 N -3.08 1.84 0.99 5.18 -7.23 -0.95 -5.07 120.40 112.07 1jh3 s VAL 22 Ca 0.11 -2.05 -0.15 0.00 -1.81 0.00 0.00 61.98 58.08 1jh3 s VAL 22 Cb 0.14 -2.84 0.19 0.00 0.56 0.00 0.00 36.38 34.43 1jh3 s VAL 22 CO 0.53 -0.07 1.20 -2.16 -0.31 0.00 0.00 175.10 174.30 1jh3 s PRO 23 N -3.73 0.50 0.09 4.82 0.04 -1.26 -4.72 135.00 130.74 1jh3 s PRO 23 Ca 0.34 -0.06 0.07 0.00 0.04 0.00 0.00 61.00 61.39 1jh3 s PRO 23 Cb 0.08 -1.80 -0.03 0.00 0.04 0.00 0.00 34.50 32.79 1jh3 s PRO 23 CO 0.17 -2.56 -0.18 -1.54 0.04 0.00 0.00 177.00 172.92 1jh3 s SER 24 N -4.36 2.22 0.10 6.66 1.04 -1.26 -1.66 113.70 116.44 1jh3 s SER 24 Ca 0.69 -0.67 0.02 0.00 0.48 0.00 0.00 55.95 56.47 1jh3 s SER 24 Cb -0.09 -0.11 -0.04 0.00 0.10 0.00 0.00 66.02 65.88 1jh3 s SER 24 CO 0.53 0.00 -0.07 0.12 0.98 0.00 0.00 173.24 174.80 1jh3 s PHE 25 N -1.26 0.96 -0.02 5.02 5.36 -0.10 -4.94 117.98 123.00 1jh3 s PHE 25 Ca 0.04 -0.86 0.00 0.00 -0.96 0.00 0.00 56.93 55.15 1jh3 s PHE 25 Cb -0.10 -0.54 0.02 0.00 -0.34 0.00 0.00 43.02 42.07 1jh3 s PHE 25 CO 0.04 -0.10 0.01 0.08 -1.46 0.00 0.00 175.22 173.78 1jh3 s VAL 26 N -3.45 0.07 0.25 3.12 1.01 -1.26 -0.31 120.40 119.83 1jh3 s VAL 26 Ca 0.12 0.10 0.02 0.00 0.00 0.00 0.00 61.98 62.21 1jh3 s VAL 26 Cb 0.04 -0.16 0.02 0.00 0.00 0.00 0.00 36.38 36.27 1jh3 s VAL 26 CO -0.03 0.10 0.13 0.00 0.00 0.00 0.00 175.10 175.29 1jh3 n HIS 27 N 3.90 -0.54 1.12 5.22 1.44 -0.68 -4.90 115.22 120.77 1jh3 n HIS 27 Ca -0.24 -1.10 0.06 0.00 -2.01 0.00 0.00 57.72 54.43 1jh3 n HIS 27 Cb 0.52 -0.19 0.19 0.00 0.12 0.00 0.00 29.99 30.63 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 -0.93 1.67 -0.47 -1.40 2.13 -1.26 0.20 120.64 120.57 1jh3 n GLU 28 Ca -0.04 -1.03 0.06 0.00 0.66 0.00 0.00 57.16 56.81 1jh3 n GLU 28 Cb 0.29 -1.26 -0.02 0.00 0.27 0.00 0.00 31.44 30.72 1jh3 n GLU 28 CO 0.00 0.00 0.00 0.41 -0.41 0.00 0.00 177.13 177.13 1jh3 n GLY 29 N 0.99 -1.73 0.08 8.31 0.00 -1.26 -4.60 105.19 106.98 1jh3 n GLY 29 Ca 0.11 -1.40 0.00 0.00 0.00 0.00 0.00 46.02 44.73 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 -2.44 -3.09 3.75 -0.02 0.00 -1.26 -4.99 105.19 97.13 1jh3 n GLY 30 Ca -0.00 -1.13 -0.37 0.00 0.00 0.00 0.00 46.02 44.52 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 -1.99 5.28 -0.21 1.61 -4.77 -1.26 -4.91 116.67 110.42 1jh3 s ASP 31 Ca 0.00 2.56 -0.14 0.00 -3.30 0.00 0.00 52.55 51.67 1jh3 s ASP 31 Cb 0.00 -2.62 0.06 0.00 -1.09 0.00 0.00 42.92 39.28 1jh3 s ASP 31 CO 0.00 -1.54 0.53 -0.69 0.70 0.00 0.00 175.17 174.16 1jh3 s VAL 32 N -1.44 -0.01 0.56 2.11 1.01 -1.26 -4.96 120.40 116.42 1jh3 s VAL 32 Ca 0.74 0.04 -0.19 0.00 0.00 0.00 0.00 61.98 62.57 1jh3 s VAL 32 Cb -0.35 -0.77 -0.05 0.00 0.00 0.00 0.00 36.38 35.21 1jh3 s VAL 32 CO 0.40 0.02 1.14 -2.16 0.00 0.00 0.00 175.10 174.50 1jh3 s PRO 33 N 1.20 3.23 0.44 2.72 0.04 -1.26 -3.53 135.00 137.83 1jh3 s PRO 33 Ca -0.07 1.63 0.22 0.00 0.04 0.00 0.00 61.00 62.82 1jh3 s PRO 33 Cb -0.06 -1.99 1.20 0.00 0.04 0.00 0.00 34.50 33.69 1jh3 s PRO 33 CO -0.12 -0.96 1.81 1.37 0.04 0.00 0.00 177.00 179.15 1jh3 h LEU 34 N 1.02 0.33 -0.24 -3.56 8.10 -1.72 0.11 115.31 119.35 1jh3 h LEU 34 Ca -0.50 0.05 0.00 0.00 0.11 0.00 0.00 57.88 57.55 1jh3 h LEU 34 Cb 1.27 -0.00 0.00 0.00 -0.44 0.00 0.00 40.66 41.48 1jh3 h LEU 34 CO 0.56 0.08 0.00 0.55 -4.11 0.00 0.00 178.44 175.53 1jh3 n VAL 35 N -4.50 0.68 -0.05 0.15 3.14 -1.26 -1.43 118.33 115.06 1jh3 n VAL 35 Ca 0.23 -0.12 -0.20 0.00 -2.96 0.00 0.00 64.34 61.29 1jh3 n VAL 35 Cb 0.89 -0.78 -0.13 0.00 -1.06 0.00 0.00 33.84 32.76 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 -2.28 0.72 0.19 1.45 -0.58 0.27 -4.03 120.64 116.37 1jh3 n GLU 36 Ca 0.04 0.22 0.07 0.00 -0.42 0.00 0.00 57.16 57.07 1jh3 n GLU 36 Cb 0.37 -1.63 0.28 0.00 -0.57 0.00 0.00 31.44 29.89 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 -0.49 -4.62 8.10 -1.13 0.14 115.31 117.33 1jh3 h LEU 37 Ca -0.49 0.00 -0.17 0.00 0.11 0.00 0.00 57.88 57.33 1jh3 h LEU 37 Cb 1.98 0.00 -0.01 0.00 -0.44 0.00 0.00 40.66 42.19 1jh3 h LEU 37 CO 0.01 0.33 -0.69 0.17 -4.11 0.00 0.00 178.44 174.15 1jh3 h LEU 38 N 0.00 0.37 -0.01 0.17 -0.00 -1.46 0.11 115.31 114.50 1jh3 h LEU 38 Ca -0.00 -0.24 -0.03 0.00 -0.00 0.00 0.00 57.88 57.61 1jh3 h LEU 38 Cb 0.99 -0.11 0.00 0.00 -0.00 0.00 0.00 40.66 41.55 1jh3 h LEU 38 CO 0.04 0.95 -0.11 1.62 -0.00 0.00 0.00 178.44 180.94 1jh3 h VAL 39 N 0.22 1.57 -0.27 0.15 3.04 -1.38 0.43 116.25 120.02 1jh3 h VAL 39 Ca -0.02 -1.83 -0.07 0.00 -1.01 0.00 0.00 66.70 63.77 1jh3 h VAL 39 Cb 1.24 2.76 -0.02 0.00 -2.01 0.00 0.00 31.29 33.27 1jh3 h VAL 39 CO 0.11 0.49 -0.15 0.28 -1.01 0.00 0.00 177.57 177.29 1jh3 h SER 40 N -0.62 0.44 1.30 3.17 0.02 -0.90 -1.91 113.55 115.05 1jh3 h SER 40 Ca -0.01 -0.12 0.00 0.00 -0.84 0.00 0.00 61.79 60.82 1jh3 h SER 40 Cb 0.86 -0.12 0.00 0.00 0.14 0.00 0.00 62.40 63.28 1jh3 h SER 40 CO 0.02 0.62 0.00 0.00 -1.14 0.00 0.00 176.83 176.33 1jh3 n ALA 41 N -2.48 2.19 -0.48 3.77 0.00 0.39 -4.90 120.51 118.99 1jh3 n ALA 41 Ca 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 53.44 53.43 1jh3 n ALA 41 Cb 0.33 -1.45 0.00 0.00 0.00 0.00 0.00 19.45 18.33 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 1.11 0.84 0.17 0.00 0.00 0.11 -4.88 105.19 102.54 1jh3 n GLY 42 Ca 0.05 -0.44 -0.23 0.00 0.00 0.00 0.00 46.02 45.40 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 1.28 -1.23 -0.61 1.08 -0.71 -3.41 117.51 113.90 1jh3 h ILE 43 Ca 0.00 -2.52 -0.08 0.00 -0.39 0.00 0.00 64.86 61.86 1jh3 h ILE 43 Cb 0.07 2.78 -0.23 0.00 -3.07 0.00 0.00 36.82 36.37 1jh3 h ILE 43 CO 0.00 0.77 -0.46 -0.44 -0.69 0.00 0.00 178.15 177.32 1jh3 s SER 44 N -7.47 -0.94 0.20 1.72 0.01 -1.24 -5.06 113.70 100.92 1jh3 s SER 44 Ca -0.09 -0.43 0.26 0.00 1.31 0.00 0.00 55.95 56.99 1jh3 s SER 44 Cb 0.05 1.69 0.88 0.00 0.21 0.00 0.00 66.02 68.85 1jh3 s SER 44 CO 0.94 -0.26 1.77 -0.81 0.41 0.00 0.00 173.24 175.29 1jh3 n PRO 45 N 4.94 0.22 -2.67 12.44 -0.04 -1.26 -3.89 135.00 144.74 1jh3 n PRO 45 Ca 0.07 0.24 -0.43 0.00 -0.04 0.00 0.00 63.50 63.34 1jh3 n PRO 45 Cb 0.53 -1.78 -0.03 0.00 -0.04 0.00 0.00 33.50 32.18 1jh3 n PRO 45 CO 0.00 0.00 0.00 0.45 -0.04 0.00 0.00 175.50 175.91 1jh3 s SER 46 N -4.29 6.56 0.64 3.54 0.15 -1.26 -4.90 113.70 114.14 1jh3 s SER 46 Ca 0.10 0.29 0.38 0.00 0.70 0.00 0.00 55.95 57.42 1jh3 s SER 46 Cb 0.12 -2.52 2.15 0.00 -1.71 0.00 0.00 66.02 64.07 1jh3 s SER 46 CO 0.54 -1.22 2.29 0.11 1.20 0.00 0.00 173.24 176.16 1jh3 h LYS 47 N 9.23 0.00 0.38 5.44 1.57 -1.97 0.29 116.57 131.51 1jh3 h LYS 47 Ca -0.24 0.00 -0.02 0.00 -1.87 0.00 0.00 60.65 58.53 1jh3 h LYS 47 Cb 1.06 0.00 0.00 0.00 0.08 0.00 0.00 32.23 33.38 1jh3 h LYS 47 CO 1.10 0.00 -0.18 -0.09 -0.57 0.00 0.00 179.45 179.71 1jh3 h ARG 48 N 0.00 -0.50 -0.27 3.15 9.65 -1.95 -1.49 114.38 122.98 1jh3 h ARG 48 Ca 0.01 0.03 0.06 0.00 -1.10 0.00 0.00 59.98 58.98 1jh3 h ARG 48 Cb 0.09 0.11 -0.06 0.00 -1.39 0.00 0.00 29.97 28.73 1jh3 h ARG 48 CO -0.00 -0.20 -0.09 0.37 2.80 0.00 0.00 179.97 182.85 1jh3 h GLN 49 N -0.79 -0.04 -0.34 0.20 5.75 -1.11 -1.72 115.11 117.06 1jh3 h GLN 49 Ca -0.05 0.00 0.04 0.00 -0.15 0.00 0.00 58.65 58.49 1jh3 h GLN 49 Cb 0.53 0.01 -0.08 0.00 1.07 0.00 0.00 27.48 29.01 1jh3 h GLN 49 CO 0.09 -0.03 -0.55 0.00 -2.65 0.00 0.00 178.83 175.69 1jh3 h ALA 50 N 1.21 -0.81 0.00 3.38 0.00 -0.58 0.53 119.26 122.99 1jh3 h ALA 50 Ca 0.14 -0.02 -0.05 0.00 0.00 0.00 0.00 54.91 54.98 1jh3 h ALA 50 Cb 0.24 1.10 -0.01 0.00 0.00 0.00 0.00 17.79 19.12 1jh3 h ALA 50 CO -0.30 -1.06 -0.23 -0.09 0.00 0.00 0.00 179.25 177.57 1jh3 h ARG 51 N -0.44 0.00 0.00 0.00 2.43 -0.86 -0.47 114.38 115.03 1jh3 h ARG 51 Ca 0.06 0.00 -0.14 0.00 -0.81 0.00 0.00 59.98 59.09 1jh3 h ARG 51 Cb 0.61 0.00 -0.02 0.00 -0.42 0.00 0.00 29.97 30.14 1jh3 h ARG 51 CO -0.55 0.23 -1.09 1.49 -1.51 0.00 0.00 179.97 178.54 1jh3 h GLU 52 N 0.00 0.00 -0.27 0.20 4.81 -0.40 0.93 114.58 119.85 1jh3 h GLU 52 Ca -0.00 0.00 0.03 0.00 -0.13 0.00 0.00 59.36 59.26 1jh3 h GLU 52 Cb 0.60 0.00 -0.01 0.00 0.63 0.00 0.00 28.75 29.97 1jh3 h GLU 52 CO 0.03 0.36 0.18 -0.44 -0.73 0.00 0.00 179.01 178.41 1jh3 h ASP 53 N 0.00 0.21 0.12 1.04 5.19 0.48 0.53 116.42 123.99 1jh3 h ASP 53 Ca -0.10 -0.00 -0.01 0.00 -0.62 0.00 0.00 57.03 56.30 1jh3 h ASP 53 Cb 1.50 -0.05 0.00 0.00 0.18 0.00 0.00 39.33 40.96 1jh3 h ASP 53 CO 0.05 0.14 -0.06 0.40 -3.12 0.00 0.00 179.24 176.66 1jh3 h ILE 54 N 0.24 0.10 0.00 0.35 5.03 -0.97 -3.37 117.51 118.89 1jh3 h ILE 54 Ca 0.11 -0.94 0.00 0.00 -0.12 0.00 0.00 64.86 63.91 1jh3 h ILE 54 Cb 0.14 0.18 0.00 0.00 -3.03 0.00 0.00 36.82 34.11 1jh3 h ILE 54 CO -0.02 0.03 0.00 1.67 -0.68 0.00 0.00 178.15 179.15 1jh3 n GLN 55 N -4.88 0.05 -2.81 2.37 -0.06 0.31 -4.36 117.38 108.00 1jh3 n GLN 55 Ca -0.03 0.46 -0.40 0.00 -2.00 0.00 0.00 57.00 55.03 1jh3 n GLN 55 Cb 0.09 -1.63 -0.05 0.00 -4.06 0.00 0.00 30.24 24.58 1jh3 n GLN 55 CO 0.00 0.00 0.00 -0.80 -0.20 0.00 0.00 177.06 176.06 1jh3 s ASN 56 N -3.34 7.52 0.00 1.69 0.01 0.14 -4.88 114.94 116.08 1jh3 s ASN 56 Ca 0.02 1.80 0.00 0.00 -0.71 0.00 0.00 52.86 53.97 1jh3 s ASN 56 Cb 0.05 -2.57 0.00 0.00 0.41 0.00 0.00 41.25 39.14 1jh3 s ASN 56 CO 0.15 0.09 0.30 0.61 -1.51 0.00 0.00 177.10 176.74 1jh3 n GLY 57 N 1.81 0.00 0.19 0.66 0.00 -1.26 -1.71 105.19 104.88 1jh3 n GLY 57 Ca -0.02 0.00 0.12 0.00 0.00 0.00 0.00 46.02 46.13 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 1.00 -2.08 4.61 0.00 -1.90 -3.43 119.26 118.89 1jh3 h ALA 58 Ca 0.00 0.00 -0.73 0.00 0.00 0.00 0.00 54.91 54.18 1jh3 h ALA 58 Cb 0.00 0.00 -0.21 0.00 0.00 0.00 0.00 17.79 17.58 1jh3 h ALA 58 CO 0.00 0.00 0.09 -1.50 0.00 0.00 0.00 179.25 177.84 1jh3 s ILE 59 N -3.21 5.02 -0.83 0.00 -1.16 -0.69 -0.81 121.20 119.52 1jh3 s ILE 59 Ca 0.08 -1.37 -0.20 0.00 -0.51 0.00 0.00 60.65 58.64 1jh3 s ILE 59 Cb 0.07 -4.48 0.11 0.00 0.61 0.00 0.00 42.46 38.77 1jh3 s ILE 59 CO 0.64 -1.09 1.06 -0.31 -2.81 0.00 0.00 174.94 172.44 1jh3 s TYR 60 N 2.07 2.97 0.18 3.50 2.02 0.04 -1.78 117.35 126.35 1jh3 s TYR 60 Ca 0.12 -1.11 -0.30 0.00 -0.37 0.00 0.00 57.07 55.41 1jh3 s TYR 60 Cb -0.22 -4.28 -0.07 0.00 -0.40 0.00 0.00 41.96 36.98 1jh3 s TYR 60 CO 0.02 -1.54 0.99 0.54 -1.57 0.00 0.00 175.55 174.00 1jh3 s VAL 61 N 3.15 4.16 -1.83 0.71 0.11 0.34 -0.24 120.40 126.80 1jh3 s VAL 61 Ca 0.29 1.94 0.00 0.00 -2.93 0.00 0.00 61.98 61.28 1jh3 s VAL 61 Cb -0.09 -4.24 0.00 0.00 -1.53 0.00 0.00 36.38 30.52 1jh3 s VAL 61 CO -0.03 0.37 0.00 0.59 -3.33 0.00 0.00 175.10 172.70 1jh3 n ASN 62 N 2.18 -4.97 0.00 3.54 3.02 0.26 -0.59 115.26 118.71 1jh3 n ASN 62 Ca 0.01 0.33 0.00 0.00 -0.03 0.00 0.00 54.58 54.89 1jh3 n ASN 62 Cb 0.48 -4.35 0.00 0.00 -0.61 0.00 0.00 39.78 35.29 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 -0.53 0.67 2.84 7.41 0.00 -1.15 -5.04 105.19 109.39 1jh3 n GLY 63 Ca -0.19 0.00 -0.21 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 -0.23 0.71 -0.13 1.61 2.12 0.25 -4.90 118.70 118.13 1jh3 s GLU 64 Ca 0.00 -0.00 -0.33 0.00 0.36 0.00 0.00 54.97 54.99 1jh3 s GLU 64 Cb 0.00 -0.89 -0.10 0.00 0.26 0.00 0.00 34.13 33.40 1jh3 s GLU 64 CO 0.00 -0.19 1.98 -2.13 -0.54 0.00 0.00 175.26 174.38 1jh3 n ARG 65 N 4.55 2.10 -3.52 4.30 0.00 -1.26 -0.51 116.66 122.31 1jh3 n ARG 65 Ca -0.17 0.73 -0.13 0.00 -0.00 0.00 0.00 57.85 58.28 1jh3 n ARG 65 Cb 0.50 -2.75 -0.11 0.00 0.00 0.00 0.00 32.46 30.10 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 5.11 -0.36 -0.08 6.15 1.43 -0.73 -4.89 118.68 125.30 1jh3 s LEU 66 Ca 0.96 0.26 0.12 0.00 -1.03 0.00 0.00 54.13 54.44 1jh3 s LEU 66 Cb -0.64 0.76 0.19 0.00 0.03 0.00 0.00 46.19 46.54 1jh3 s LEU 66 CO 0.48 -0.28 1.08 0.00 0.23 0.00 0.00 176.35 177.86 1jh3 n GLN 67 N 5.35 1.50 -4.42 1.70 -0.00 -1.26 -4.61 117.38 115.64 1jh3 n GLN 67 Ca -0.05 -2.12 -0.29 0.00 -0.00 0.00 0.00 57.00 54.53 1jh3 n GLN 67 Cb 0.50 -1.26 -0.13 0.00 -0.00 0.00 0.00 30.24 29.35 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 -2.19 3.43 0.26 2.61 2.15 -1.26 -3.55 116.67 118.12 1jh3 s ASP 68 Ca 0.21 -0.69 0.00 0.00 0.43 0.00 0.00 52.55 52.50 1jh3 s ASP 68 Cb 0.18 -0.30 0.35 0.00 -0.30 0.00 0.00 42.92 42.85 1jh3 s ASP 68 CO 0.02 0.19 1.71 1.62 -0.17 0.00 0.00 175.17 178.53 1jh3 h VAL 69 N 3.84 1.26 0.00 1.11 3.04 -1.97 -1.02 116.25 122.52 1jh3 h VAL 69 Ca -0.50 -1.24 0.00 0.00 -1.01 0.00 0.00 66.70 63.95 1jh3 h VAL 69 Cb 1.17 1.24 0.00 0.00 -2.01 0.00 0.00 31.29 31.69 1jh3 h VAL 69 CO 0.41 0.40 0.00 1.23 -1.01 0.00 0.00 177.57 178.60 1jh3 h GLY 70 N 0.99 0.00 0.10 3.17 0.00 -2.03 -3.07 103.07 102.23 1jh3 h GLY 70 Ca 0.08 0.00 -0.08 0.00 0.00 0.00 0.00 47.33 47.33 1jh3 h GLY 70 CO 0.05 0.00 -0.44 0.00 0.00 0.00 0.00 176.54 176.15 1jh3 h ALA 71 N 2.11 0.06 -3.49 3.60 0.00 -1.63 -3.47 119.26 116.43 1jh3 h ALA 71 Ca 0.00 -0.71 -0.33 0.00 0.00 0.00 0.00 54.91 53.87 1jh3 h ALA 71 Cb 0.35 0.20 -0.34 0.00 0.00 0.00 0.00 17.79 18.00 1jh3 h ALA 71 CO 0.00 0.24 -0.74 0.42 0.00 0.00 0.00 179.25 179.17 1jh3 s ILE 72 N -2.29 0.07 0.00 0.00 1.01 -0.56 -4.81 121.20 114.62 1jh3 s ILE 72 Ca -0.21 0.16 0.00 0.00 0.00 0.00 0.00 60.65 60.60 1jh3 s ILE 72 Cb -0.00 -0.19 0.00 0.00 0.01 0.00 0.00 42.46 42.27 1jh3 s ILE 72 CO 0.69 0.13 0.00 0.18 0.00 0.00 0.00 174.94 175.93 1jh3 n LEU 73 N 4.24 0.00 0.00 2.97 4.77 -1.26 -2.83 117.00 124.89 1jh3 n LEU 73 Ca -0.26 0.00 -0.11 0.00 -0.03 0.00 0.00 56.01 55.61 1jh3 n LEU 73 Cb 0.50 0.00 0.04 0.00 -2.33 0.00 0.00 43.42 41.63 1jh3 n LEU 73 CO 0.21 0.00 0.22 0.35 -1.33 0.00 0.00 177.39 176.84 1jh3 n THR 74 N 0.00 0.00 -0.24 -5.08 -2.24 -1.23 -4.37 114.28 101.12 1jh3 n THR 74 Ca 0.00 -1.07 0.02 0.00 -2.27 0.00 0.00 64.05 60.73 1jh3 n THR 74 Cb 0.00 -0.77 0.14 0.00 -2.10 0.00 0.00 70.33 67.61 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 0.97 0.00 6.98 0.00 -1.93 0.24 119.26 125.71 1jh3 h ALA 75 Ca -0.16 0.07 0.00 0.00 0.00 0.00 0.00 54.91 54.83 1jh3 h ALA 75 Cb 0.70 -0.00 0.00 0.00 0.00 0.00 0.00 17.79 18.49 1jh3 h ALA 75 CO 0.22 -0.10 0.00 -1.91 0.00 0.00 0.00 179.25 177.45 1jh3 n GLU 76 N -4.91 0.11 0.00 0.00 2.13 -1.26 -0.78 120.64 115.93 1jh3 n GLU 76 Ca 0.11 0.11 0.12 0.00 0.66 0.00 0.00 57.16 58.16 1jh3 n GLU 76 Cb 0.30 -1.50 0.28 0.00 0.27 0.00 0.00 31.44 30.79 1jh3 n GLU 76 CO 0.00 0.00 0.00 1.58 -0.41 0.00 0.00 177.13 178.30 1jh3 n HIS 77 N -1.43 0.00 0.00 4.31 -0.00 0.01 -4.59 115.22 113.53 1jh3 n HIS 77 Ca 0.07 0.00 -0.01 0.00 0.46 0.00 0.00 57.72 58.24 1jh3 n HIS 77 Cb 0.23 -0.07 -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 -0.31 0.04 -1.52 1.57 0.00 -0.72 -4.59 116.66 111.14 1jh3 n ARG 78 Ca 0.12 0.02 -0.13 0.00 -0.00 0.00 0.00 57.85 57.86 1jh3 n ARG 78 Cb 0.39 -0.33 0.07 0.00 0.00 0.00 0.00 32.46 32.60 1jh3 n ARG 78 CO 0.00 0.00 0.00 1.28 0.00 0.00 0.00 177.63 178.91 1jh3 n LEU 79 N -2.89 0.00 0.08 6.15 4.77 0.04 -4.96 117.00 120.20 1jh3 n LEU 79 Ca -0.01 -1.05 0.05 0.00 -0.03 0.00 0.00 56.01 54.96 1jh3 n LEU 79 Cb 0.04 -0.39 0.25 0.00 -2.33 0.00 0.00 43.42 40.99 1jh3 n LEU 79 CO 0.02 -0.82 0.66 -1.84 -1.33 0.00 0.00 177.39 174.08 1jh3 n GLU 80 N -2.11 0.06 0.00 3.23 0.28 -1.26 -4.04 120.64 116.79 1jh3 n GLU 80 Ca 0.09 0.52 0.00 0.00 -0.16 0.00 0.00 57.16 57.61 1jh3 n GLU 80 Cb 0.32 -1.79 0.00 0.00 1.43 0.00 0.00 31.44 31.39 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 -1.36 0.80 1.83 -1.84 0.00 -1.23 -4.73 105.19 98.67 1jh3 n GLY 81 Ca -0.01 -0.61 0.00 0.00 0.00 0.00 0.00 46.02 45.41 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 -1.36 1.61 1.74 -1.26 -4.82 116.66 112.57 1jh3 n ARG 82 Ca 0.00 0.00 -0.01 0.00 -0.77 0.00 0.00 57.85 57.07 1jh3 n ARG 82 Cb 0.00 -0.04 0.00 0.00 -1.02 0.00 0.00 32.46 31.40 1jh3 n ARG 82 CO 0.00 0.00 0.00 1.19 -1.52 0.00 0.00 177.63 177.30 1jh3 n PHE 83 N -2.42 -0.86 -3.66 -1.55 3.72 -1.26 -4.76 117.46 106.67 1jh3 n PHE 83 Ca 0.00 -0.12 -0.09 0.00 -0.05 0.00 0.00 57.45 57.20 1jh3 n PHE 83 Cb 0.00 0.05 -0.08 0.00 -0.94 0.00 0.00 39.48 38.50 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 -2.76 -0.01 0.00 4.37 2.01 0.33 -4.36 115.64 115.21 1jh3 s THR 84 Ca 0.01 0.03 -0.23 0.00 0.31 0.00 0.00 61.69 61.81 1jh3 s THR 84 Cb -0.00 -0.87 -0.05 0.00 0.01 0.00 0.00 72.50 71.59 1jh3 s THR 84 CO 0.01 0.01 0.70 -0.69 -0.69 0.00 0.00 174.62 173.96 1jh3 s VAL 85 N 1.47 4.87 -0.36 3.82 1.01 -1.26 -0.96 120.40 128.98 1jh3 s VAL 85 Ca -0.09 1.47 -0.05 0.00 0.00 0.00 0.00 61.98 63.31 1jh3 s VAL 85 Cb -0.06 -4.04 0.06 0.00 0.00 0.00 0.00 36.38 32.34 1jh3 s VAL 85 CO -0.16 0.35 0.13 -0.63 0.00 0.00 0.00 175.10 174.78 1jh3 s ILE 86 N 0.14 3.57 -1.11 2.22 -1.09 -0.23 -0.57 121.20 124.13 1jh3 s ILE 86 Ca 0.36 -1.44 -0.08 0.00 -2.23 0.00 0.00 60.65 57.25 1jh3 s ILE 86 Cb -0.19 -3.15 0.28 0.00 -1.58 0.00 0.00 42.46 37.82 1jh3 s ILE 86 CO 0.20 -0.33 1.12 -1.14 -1.23 0.00 0.00 174.94 173.56 1jh3 n ARG 87 N 4.74 3.56 -2.82 2.79 0.00 0.67 -0.80 116.66 124.80 1jh3 n ARG 87 Ca -0.10 -4.47 -0.43 0.00 -0.00 0.00 0.00 57.85 52.85 1jh3 n ARG 87 Cb 0.43 -2.54 -0.04 0.00 0.00 0.00 0.00 32.46 30.31 1jh3 n ARG 87 CO 0.00 0.00 0.00 0.50 0.00 0.00 0.00 177.63 178.13 1jh3 s ARG 88 N -1.38 3.53 0.56 -0.14 3.52 -0.01 -0.78 118.95 124.25 1jh3 s ARG 88 Ca 0.31 0.16 0.20 0.00 -0.13 0.00 0.00 55.73 56.26 1jh3 s ARG 88 Cb -0.09 -3.93 1.07 0.00 -1.56 0.00 0.00 34.95 30.44 1jh3 s ARG 88 CO -0.07 -1.23 1.57 0.78 -0.81 0.00 0.00 175.30 175.54 1jh3 h GLY 89 N 10.58 0.00 -0.32 8.12 0.00 -1.20 -1.07 103.07 119.17 1jh3 h GLY 89 Ca -0.24 0.00 0.28 0.00 0.00 0.00 0.00 47.33 47.37 1jh3 h GLY 89 CO 1.03 0.00 0.61 1.70 0.00 0.00 0.00 176.54 179.88 1jh3 h LYS 90 N 0.00 0.43 0.00 4.80 3.64 -1.92 -3.42 116.57 120.10 1jh3 h LYS 90 Ca 0.00 -0.03 0.00 0.00 -1.27 0.00 0.00 60.65 59.35 1jh3 h LYS 90 Cb 0.90 -0.10 0.00 0.00 -0.41 0.00 0.00 32.23 32.62 1jh3 h LYS 90 CO 0.00 0.28 0.00 1.17 -2.27 0.00 0.00 179.45 178.63 1jh3 n LYS 91 N -4.89 0.00 0.00 1.90 3.00 -0.44 -5.19 118.16 112.55 1jh3 n LYS 91 Ca 0.29 0.00 0.00 0.00 -0.00 0.00 0.00 58.31 58.60 1jh3 n LYS 91 Cb 0.88 0.00 0.00 0.00 0.00 0.00 0.00 35.03 35.91 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 -1.29 0.00 -3.20 1.64 3.00 -1.03 -4.97 118.16 112.31 1jh3 n LYS 92 Ca 0.00 0.00 -0.43 0.00 -0.00 0.00 0.00 58.31 57.88 1jh3 n LYS 92 Cb 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 35.03 35.03 1jh3 n LYS 92 CO 0.00 0.00 0.00 2.48 0.00 0.00 0.00 177.40 179.88 1jh3 n TYR 93 N 0.00 3.78 -2.69 5.64 0.18 -1.24 -0.83 117.16 122.00 1jh3 n TYR 93 Ca 0.00 -3.30 -0.40 0.00 1.88 0.00 0.00 57.90 56.07 1jh3 n TYR 93 Cb 0.00 -1.44 -0.06 0.00 -0.38 0.00 0.00 39.34 37.46 1jh3 n TYR 93 CO 0.00 0.00 0.00 0.71 -2.08 0.00 0.00 176.86 175.49 1jh3 s TYR 94 N -2.04 3.90 0.16 -3.48 1.51 0.02 -4.58 117.35 112.85 1jh3 s TYR 94 Ca 0.31 1.87 -0.16 0.00 -1.01 0.00 0.00 57.07 58.09 1jh3 s TYR 94 Cb -0.02 -3.05 -0.07 0.00 -0.11 0.00 0.00 41.96 38.71 1jh3 s TYR 94 CO 0.01 0.23 0.59 -1.17 -1.11 0.00 0.00 175.55 174.10 1jh3 s LEU 95 N -1.24 4.34 -0.01 -1.29 0.20 -0.66 -1.07 118.68 118.95 1jh3 s LEU 95 Ca 0.42 1.16 0.03 0.00 0.69 0.00 0.00 54.13 56.42 1jh3 s LEU 95 Cb -0.27 -3.33 -0.00 0.00 -0.43 0.00 0.00 46.19 42.15 1jh3 s LEU 95 CO 0.34 0.09 -0.09 -0.63 -0.29 0.00 0.00 176.35 175.77 1jh3 s ILE 96 N -1.47 0.70 0.25 6.68 1.09 -0.14 -0.92 121.20 127.39 1jh3 s ILE 96 Ca 0.39 -0.36 0.04 0.00 -1.10 0.00 0.00 60.65 59.62 1jh3 s ILE 96 Cb -0.15 -0.60 -0.02 0.00 -1.06 0.00 0.00 42.46 40.63 1jh3 s ILE 96 CO 0.19 0.20 0.16 -1.14 -0.10 0.00 0.00 174.94 174.26 1jh3 n ARG 97 N 2.98 0.43 -4.06 2.79 0.63 0.58 -0.52 116.66 119.49 1jh3 n ARG 97 Ca -0.15 -2.31 -0.22 0.00 -0.92 0.00 0.00 57.85 54.25 1jh3 n ARG 97 Cb 0.56 1.65 -0.05 0.00 0.45 0.00 0.00 32.46 35.07 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 -2.80 2.84 -2.00 -0.14 -0.85 -1.26 -1.69 117.35 111.45 1jh3 s TYR 98 Ca 0.22 -0.27 0.24 0.00 -0.52 0.00 0.00 57.07 56.74 1jh3 s TYR 98 Cb 0.01 -1.55 1.42 0.00 0.38 0.00 0.00 41.96 42.22 1jh3 s TYR 98 CO 0.16 0.39 1.79 0.00 -1.52 0.00 0.00 175.55 176.36