#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3f72 n PHE 10 N 0.00 2.46 -2.68 4.28 3.72 -1.26 -4.94 117.46 119.05 3f72 n PHE 10 Ca 0.00 -2.13 0.00 0.00 -0.05 0.00 0.00 57.45 55.27 3f72 n PHE 10 Cb 0.00 -0.87 0.00 0.00 -0.94 0.00 0.00 39.48 37.67 3f72 n PHE 10 CO 0.00 0.00 0.00 0.41 -0.05 0.00 0.00 176.76 177.12 3f72 n GLY 11 N -1.03 5.36 2.68 1.37 0.00 -1.26 -5.15 105.19 107.15 3f72 n GLY 11 Ca 0.51 -1.37 -0.22 0.00 0.00 0.00 0.00 46.02 44.94 3f72 n GLY 11 CO 0.00 0.00 0.00 -0.47 0.00 0.00 0.00 173.32 172.85 3f72 s TYR 12 N -0.26 -0.04 -1.51 1.61 6.14 -1.26 -4.89 117.35 117.13 3f72 s TYR 12 Ca 0.00 -0.09 -0.06 0.00 0.64 0.00 0.00 57.07 57.56 3f72 s TYR 12 Cb 0.00 -0.54 0.05 0.00 0.42 0.00 0.00 41.96 41.89 3f72 s TYR 12 CO 0.00 -0.59 0.48 -0.25 0.64 0.00 0.00 175.55 175.84 3f72 n ASP 13 N 5.30 -1.09 0.23 4.32 9.92 -1.26 -4.83 116.55 129.14 3f72 n ASP 13 Ca -0.06 -1.04 0.08 0.00 -0.53 0.00 0.00 54.79 53.24 3f72 n ASP 13 Cb 0.49 -2.81 0.54 0.00 -0.64 0.00 0.00 41.12 38.71 3f72 n ASP 13 CO 0.00 0.00 0.00 -0.33 0.13 0.00 0.00 177.20 177.00 3f72 h GLU 14 N -1.73 0.00 -0.14 -1.24 4.39 -2.00 -2.82 114.58 111.05 3f72 h GLU 14 Ca -0.62 0.00 -0.06 0.00 0.34 0.00 0.00 59.36 59.01 3f72 h GLU 14 Cb 1.38 0.00 -0.00 0.00 -0.10 0.00 0.00 28.75 30.03 3f72 h GLU 14 CO 0.68 0.22 -0.16 1.49 -1.16 0.00 0.00 179.01 180.08 3f72 h GLU 15 N 0.00 0.35 -0.56 2.33 4.57 -1.98 -1.60 114.58 117.69 3f72 h GLU 15 Ca -0.00 -0.20 -0.10 0.00 -1.18 0.00 0.00 59.36 57.88 3f72 h GLU 15 Cb 0.45 0.01 -0.02 0.00 -0.16 0.00 0.00 28.75 29.03 3f72 h GLU 15 CO 0.03 0.76 -0.03 -0.22 -1.18 0.00 0.00 179.01 178.36 3f72 h LYS 16 N -0.03 1.02 -0.02 1.92 3.64 -1.91 0.32 116.57 121.50 3f72 h LYS 16 Ca 0.02 -0.34 -0.02 0.00 -1.27 0.00 0.00 60.65 59.04 3f72 h LYS 16 Cb 0.70 -0.08 0.00 0.00 -0.41 0.00 0.00 32.23 32.44 3f72 h LYS 16 CO 0.04 1.03 -0.06 0.28 -2.27 0.00 0.00 179.45 178.47 3f72 h VAL 17 N 0.90 1.45 -0.55 2.00 2.07 -1.52 0.92 116.25 121.52 3f72 h VAL 17 Ca 0.16 -1.43 0.11 0.00 0.82 0.00 0.00 66.70 66.35 3f72 h VAL 17 Cb 0.59 2.36 -0.09 0.00 -1.52 0.00 0.00 31.29 32.63 3f72 h VAL 17 CO 0.04 0.38 0.04 0.78 0.02 0.00 0.00 177.57 178.83 3f72 h ASN 18 N -0.48 -0.15 0.58 0.57 2.35 -1.30 0.48 115.58 117.63 3f72 h ASN 18 Ca -0.00 0.12 -0.15 0.00 -0.55 0.00 0.00 56.30 55.73 3f72 h ASN 18 Cb 0.65 0.20 -0.02 0.00 0.05 0.00 0.00 38.32 39.21 3f72 h ASN 18 CO 0.01 -0.05 -0.67 -0.09 -1.65 0.00 0.00 177.43 174.98 3f72 h ARG 19 N 0.16 0.08 0.08 0.81 2.43 -0.56 -1.41 114.38 115.97 3f72 h ARG 19 Ca 0.29 -0.07 -0.27 0.00 -0.81 0.00 0.00 59.98 59.12 3f72 h ARG 19 Cb 0.44 0.01 -0.01 0.00 -0.42 0.00 0.00 29.97 29.99 3f72 h ARG 19 CO -0.43 0.72 -1.33 0.82 -1.51 0.00 0.00 179.97 178.24 3f72 h ILE 20 N 0.06 1.37 -0.86 1.20 2.04 -0.49 -2.01 117.51 118.82 3f72 h ILE 20 Ca -0.01 -3.03 0.04 0.00 1.00 0.00 0.00 64.86 62.86 3f72 h ILE 20 Cb 1.19 2.80 -0.05 0.00 -0.74 0.00 0.00 36.82 40.01 3f72 h ILE 20 CO 0.09 0.85 0.55 1.56 0.00 0.00 0.00 178.15 181.20 3f72 h GLN 21 N 0.04 1.01 -0.09 2.37 4.20 -0.03 -1.69 115.11 120.92 3f72 h GLN 21 Ca -0.15 -0.06 0.01 0.00 0.06 0.00 0.00 58.65 58.50 3f72 h GLN 21 Cb 1.94 -0.23 -0.01 0.00 0.30 0.00 0.00 27.48 29.48 3f72 h GLN 21 CO 0.16 0.67 0.04 0.78 -0.67 0.00 0.00 178.83 179.81 3f72 h GLY 22 N 1.04 0.11 0.15 3.46 0.00 -1.21 -2.59 103.07 104.04 3f72 h GLY 22 Ca 0.35 -0.03 0.14 0.00 0.00 0.00 0.00 47.33 47.79 3f72 h GLY 22 CO -0.13 0.02 0.28 -0.55 0.00 0.00 0.00 176.54 176.16 3f72 h ASP 23 N 0.09 0.25 -0.27 0.19 3.32 -1.12 -2.89 116.42 115.99 3f72 h ASP 23 Ca 0.04 0.11 -0.00 0.00 0.02 0.00 0.00 57.03 57.19 3f72 h ASP 23 Cb 0.01 0.10 -0.01 0.00 0.22 0.00 0.00 39.33 39.64 3f72 h ASP 23 CO -0.03 0.09 0.16 -0.07 -1.72 0.00 0.00 179.24 177.67 3f72 h LEU 24 N 0.42 0.32 -1.30 1.55 3.38 -1.29 -1.38 115.31 117.02 3f72 h LEU 24 Ca 0.40 -0.05 0.00 0.00 0.09 0.00 0.00 57.88 58.32 3f72 h LEU 24 Cb 0.61 -0.08 0.00 0.00 0.09 0.00 0.00 40.66 41.28 3f72 h LEU 24 CO -0.40 0.28 0.32 1.56 0.09 0.00 0.00 178.44 180.28 3f72 h GLN 25 N 0.34 0.00 0.00 1.13 4.20 -1.25 -2.37 115.11 117.15 3f72 h GLN 25 Ca 0.10 0.00 0.00 0.00 0.06 0.00 0.00 58.65 58.81 3f72 h GLN 25 Cb 0.01 0.00 0.00 0.00 0.30 0.00 0.00 27.48 27.79 3f72 h GLN 25 CO -0.02 0.00 -0.33 0.25 -0.67 0.00 0.00 178.83 178.06 3f72 n THR 26 N -2.39 0.15 -4.31 -0.54 -2.24 -0.52 -4.95 114.28 99.49 3f72 n THR 26 Ca -0.01 -0.10 -0.17 0.00 -2.27 0.00 0.00 64.05 61.50 3f72 n THR 26 Cb 0.35 -0.15 -0.10 0.00 -2.10 0.00 0.00 70.33 68.33 3f72 n THR 26 CO 0.00 0.00 0.00 0.68 -0.57 0.00 0.00 175.07 175.18 3f72 s VAL 27 N -3.05 1.37 -1.21 2.28 -7.23 -0.89 -5.06 120.40 106.61 3f72 s VAL 27 Ca 0.11 -2.11 -0.11 0.00 -1.81 0.00 0.00 61.98 58.06 3f72 s VAL 27 Cb 0.16 -2.05 0.20 0.00 0.56 0.00 0.00 36.38 35.25 3f72 s VAL 27 CO 0.64 -0.59 1.53 -0.67 -0.31 0.00 0.00 175.10 175.71 3f72 n ASP 28 N -0.33 5.33 0.02 4.85 2.03 -1.26 -4.81 116.55 122.37 3f72 n ASP 28 Ca -0.08 -3.06 -0.05 0.00 0.52 0.00 0.00 54.79 52.11 3f72 n ASP 28 Cb 0.61 -1.49 0.16 0.00 -0.72 0.00 0.00 41.12 39.68 3f72 n ASP 28 CO 0.00 0.00 0.00 0.40 -1.92 0.00 0.00 177.20 175.68 3f72 h ILE 29 N 4.14 1.29 -0.21 5.18 1.08 -1.97 -1.72 117.51 125.30 3f72 h ILE 29 Ca 0.31 -1.47 0.05 0.00 -0.39 0.00 0.00 64.86 63.37 3f72 h ILE 29 Cb 0.78 1.51 -0.05 0.00 -3.07 0.00 0.00 36.82 35.99 3f72 h ILE 29 CO 1.34 0.46 -0.10 -1.28 -0.69 0.00 0.00 178.15 177.88 3f72 h SER 30 N 0.40 -0.33 -0.31 1.72 0.87 -1.98 -2.64 113.55 111.29 3f72 h SER 30 Ca 0.04 0.08 -0.01 0.00 -1.23 0.00 0.00 61.79 60.68 3f72 h SER 30 Cb 0.81 0.19 -0.02 0.00 -0.44 0.00 0.00 62.40 62.94 3f72 h SER 30 CO 0.07 -0.13 0.18 1.23 -0.53 0.00 0.00 176.83 177.64 3f72 h GLY 31 N -0.07 0.49 1.46 5.77 0.00 -1.94 -2.38 103.07 106.39 3f72 h GLY 31 Ca 0.11 -0.20 -0.18 0.00 0.00 0.00 0.00 47.33 47.06 3f72 h GLY 31 CO -0.26 0.20 -0.67 -0.24 0.00 0.00 0.00 176.54 175.57 3f72 h VAL 32 N 0.46 1.34 -0.74 4.60 3.04 -1.03 -2.57 116.25 121.36 3f72 h VAL 32 Ca 0.12 -1.97 0.03 0.00 -1.01 0.00 0.00 66.70 63.87 3f72 h VAL 32 Cb 0.03 1.95 -0.05 0.00 -2.01 0.00 0.00 31.29 31.21 3f72 h VAL 32 CO -0.02 0.61 0.47 0.28 -1.01 0.00 0.00 177.57 177.90 3f72 h SER 33 N 0.39 0.77 0.01 3.17 0.02 -1.42 -0.01 113.55 116.49 3f72 h SER 33 Ca -0.02 -0.00 0.03 0.00 -0.84 0.00 0.00 61.79 60.95 3f72 h SER 33 Cb 1.25 -0.17 -0.04 0.00 0.14 0.00 0.00 62.40 63.58 3f72 h SER 33 CO 0.12 0.53 -0.20 1.56 -1.14 0.00 0.00 176.83 177.71 3f72 h GLN 34 N 0.91 -0.32 -0.46 3.45 4.20 -1.29 0.68 115.11 122.28 3f72 h GLN 34 Ca 0.29 0.02 -0.06 0.00 0.06 0.00 0.00 58.65 58.96 3f72 h GLN 34 Cb 0.01 0.07 -0.02 0.00 0.30 0.00 0.00 27.48 27.85 3f72 h GLN 34 CO -0.11 -0.21 0.04 0.97 -0.67 0.00 0.00 178.83 178.85 3f72 h ILE 35 N -0.33 1.25 0.00 2.54 2.10 -1.35 -1.20 117.51 120.52 3f72 h ILE 35 Ca 0.05 -0.97 -0.06 0.00 1.08 0.00 0.00 64.86 64.96 3f72 h ILE 35 Cb 0.40 0.99 -0.01 0.00 -1.09 0.00 0.00 36.82 37.10 3f72 h ILE 35 CO -0.17 0.34 -0.29 -0.07 -1.08 0.00 0.00 178.15 176.87 3f72 h LEU 36 N 0.64 0.00 -0.39 2.19 3.38 -1.00 -1.70 115.31 118.44 3f72 h LEU 36 Ca 0.14 0.00 -0.17 0.00 0.09 0.00 0.00 57.88 57.93 3f72 h LEU 36 Cb 0.44 0.00 -0.00 0.00 0.09 0.00 0.00 40.66 41.18 3f72 h LEU 36 CO 0.02 0.29 -0.54 0.11 0.09 0.00 0.00 178.44 178.41 3f72 h LYS 37 N 0.00 0.76 0.39 1.13 1.57 -0.29 -1.49 116.57 118.63 3f72 h LYS 37 Ca -0.00 -0.48 -0.00 0.00 -1.87 0.00 0.00 60.65 58.30 3f72 h LYS 37 Cb 0.57 0.05 -0.03 0.00 0.08 0.00 0.00 32.23 32.91 3f72 h LYS 37 CO 0.04 1.10 -0.42 0.00 -0.57 0.00 0.00 179.45 179.60 3f72 h ALA 38 N 0.80 -0.91 -0.05 3.86 0.00 -0.74 -2.96 119.26 119.28 3f72 h ALA 38 Ca 0.01 -0.14 -0.02 0.00 0.00 0.00 0.00 54.91 54.77 3f72 h ALA 38 Cb 1.12 0.62 -0.00 0.00 0.00 0.00 0.00 17.79 19.52 3f72 h ALA 38 CO 0.11 -1.05 -0.05 0.82 0.00 0.00 0.00 179.25 179.09 3f72 h ILE 39 N -0.83 1.07 0.00 0.00 2.04 -1.33 -3.32 117.51 115.14 3f72 h ILE 39 Ca -0.03 -0.29 -0.07 0.00 1.00 0.00 0.00 64.86 65.47 3f72 h ILE 39 Cb 0.75 1.08 -0.01 0.00 -0.74 0.00 0.00 36.82 37.91 3f72 h ILE 39 CO -0.08 0.09 -0.33 0.00 0.00 0.00 0.00 178.15 177.83 3f72 h ALA 40 N 1.89 0.99 -2.85 1.87 0.00 -1.09 -3.05 119.26 117.03 3f72 h ALA 40 Ca 0.02 -0.30 -0.56 0.00 0.00 0.00 0.00 54.91 54.07 3f72 h ALA 40 Cb 0.13 -0.05 0.14 0.00 0.00 0.00 0.00 17.79 18.01 3f72 h ALA 40 CO 0.01 0.41 0.45 -3.47 0.00 0.00 0.00 179.25 176.65 3f72 n ASP 41 N -3.46 2.22 0.07 0.00 2.03 -1.24 -4.78 116.55 111.39 3f72 n ASP 41 Ca 0.00 1.00 -0.13 0.00 0.52 0.00 0.00 54.79 56.18 3f72 n ASP 41 Cb 0.49 -1.50 -0.06 0.00 -0.72 0.00 0.00 41.12 39.33 3f72 n ASP 41 CO 0.00 0.00 0.00 -0.33 -1.92 0.00 0.00 177.20 174.95 3f72 h GLU 42 N 1.51 -0.51 -0.28 -0.67 3.07 -1.94 -1.25 114.58 114.51 3f72 h GLU 42 Ca -0.49 0.03 -0.11 0.00 -0.50 0.00 0.00 59.36 58.29 3f72 h GLU 42 Cb 1.31 0.12 -0.00 0.00 -0.84 0.00 0.00 28.75 29.33 3f72 h GLU 42 CO 0.57 -0.34 -0.27 -0.91 -1.40 0.00 0.00 179.01 176.66 3f72 h ASN 43 N -0.53 0.73 -0.70 1.42 2.35 -1.94 -2.23 115.58 114.68 3f72 h ASN 43 Ca 0.05 -0.47 0.15 0.00 -0.55 0.00 0.00 56.30 55.48 3f72 h ASN 43 Cb 0.60 -0.20 -0.04 0.00 0.05 0.00 0.00 38.32 38.73 3f72 h ASN 43 CO -0.28 1.05 0.47 0.03 -1.65 0.00 0.00 177.43 177.05 3f72 h ARG 44 N 0.42 0.31 0.00 0.81 3.08 -1.78 0.23 114.38 117.44 3f72 h ARG 44 Ca 0.05 -0.02 -0.11 0.00 0.07 0.00 0.00 59.98 59.97 3f72 h ARG 44 Cb 0.84 -0.07 0.01 0.00 0.08 0.00 0.00 29.97 30.83 3f72 h ARG 44 CO 0.07 0.20 -0.42 0.00 -1.07 0.00 0.00 179.97 178.75 3f72 h ALA 45 N 1.67 0.05 -0.73 0.04 0.00 -1.07 -0.10 119.26 119.12 3f72 h ALA 45 Ca 0.34 -0.52 0.16 0.00 0.00 0.00 0.00 54.91 54.89 3f72 h ALA 45 Cb 0.88 0.02 -0.12 0.00 0.00 0.00 0.00 17.79 18.57 3f72 h ALA 45 CO -0.09 0.21 0.04 0.87 0.00 0.00 0.00 179.25 180.28 3f72 h LYS 46 N -0.33 0.13 -0.78 0.00 1.57 -1.07 0.22 116.57 116.32 3f72 h LYS 46 Ca -0.05 -0.01 -0.04 0.00 -1.87 0.00 0.00 60.65 58.67 3f72 h LYS 46 Cb 1.16 -0.03 -0.03 0.00 0.08 0.00 0.00 32.23 33.41 3f72 h LYS 46 CO 0.08 0.09 0.31 0.82 -0.57 0.00 0.00 179.45 180.18 3f72 h ILE 47 N 0.14 1.26 -0.21 1.86 2.04 -0.08 -1.48 117.51 121.03 3f72 h ILE 47 Ca 0.40 -0.81 -0.19 0.00 1.00 0.00 0.00 64.86 65.26 3f72 h ILE 47 Cb 0.69 0.33 -0.00 0.00 -0.74 0.00 0.00 36.82 37.10 3f72 h ILE 47 CO -0.61 0.33 -0.61 0.74 0.00 0.00 0.00 178.15 178.00 3f72 h THR 48 N 1.13 1.30 -0.04 -0.27 2.02 -0.39 -1.92 112.91 114.73 3f72 h THR 48 Ca 0.26 -1.84 -0.01 0.00 0.77 0.00 0.00 66.41 65.60 3f72 h THR 48 Cb 0.21 1.78 -0.00 0.00 -1.74 0.00 0.00 68.15 68.40 3f72 h THR 48 CO -0.02 0.58 0.00 0.22 0.37 0.00 0.00 175.52 176.67 3f72 h TYR 49 N 0.54 0.09 -1.01 3.16 3.20 -0.30 -2.14 116.97 120.50 3f72 h TYR 49 Ca -0.00 -0.01 0.25 0.00 3.14 0.00 0.00 58.73 62.10 3f72 h TYR 49 Cb 1.20 -0.02 -0.12 0.00 1.54 0.00 0.00 36.73 39.32 3f72 h TYR 49 CO 0.06 0.36 0.60 0.00 -1.64 0.00 0.00 178.16 177.55 3f72 h ALA 50 N 0.71 1.83 0.00 1.82 0.00 -1.04 0.20 119.26 122.78 3f72 h ALA 50 Ca 0.01 0.13 0.00 0.00 0.00 0.00 0.00 54.91 55.05 3f72 h ALA 50 Cb 0.33 0.03 0.00 0.00 0.00 0.00 0.00 17.79 18.14 3f72 h ALA 50 CO 0.00 -0.31 0.00 1.28 0.00 0.00 0.00 179.25 180.22 3f72 n LEU 51 N -4.88 0.00 0.03 0.00 4.77 -0.74 -1.29 117.00 114.88 3f72 n LEU 51 Ca 0.27 0.32 -0.06 0.00 -0.03 0.00 0.00 56.01 56.51 3f72 n LEU 51 Cb 0.77 -0.32 -0.11 0.00 -2.33 0.00 0.00 43.42 41.43 3f72 n LEU 51 CO 0.16 -0.10 -0.16 0.00 -1.33 0.00 0.00 177.39 175.97 3f72 n GLN 53 N -3.17 0.66 -4.37 0.00 1.13 -0.42 -4.91 117.38 106.30 3f72 n GLN 53 Ca -0.08 0.23 -0.19 0.00 -1.94 0.00 0.00 57.00 55.01 3f72 n GLN 53 Cb 0.96 -1.72 -0.14 0.00 0.11 0.00 0.00 30.24 29.46 3f72 n GLN 53 CO 0.00 0.00 0.00 -0.51 -1.44 0.00 0.00 177.06 175.11 3f72 s ASP 54 N -6.11 1.42 0.05 1.08 1.01 -0.67 -5.08 116.67 108.38 3f72 s ASP 54 Ca -0.09 -0.36 -0.23 0.00 0.71 0.00 0.00 52.55 52.58 3f72 s ASP 54 Cb 0.07 -0.11 -0.15 0.00 1.01 0.00 0.00 42.92 43.75 3f72 s ASP 54 CO 0.81 0.05 1.51 -0.33 0.21 0.00 0.00 175.17 177.42 3f72 h GLU 55 N 5.28 0.12 -4.88 8.23 4.39 -1.88 -3.40 114.58 122.43 3f72 h GLU 55 Ca -0.35 -0.03 -0.42 0.00 0.34 0.00 0.00 59.36 58.90 3f72 h GLU 55 Cb 1.18 -0.01 -0.29 0.00 -0.10 0.00 0.00 28.75 29.53 3f72 h GLU 55 CO 0.46 0.34 -0.79 -1.21 -1.16 0.00 0.00 179.01 176.65 3f72 s GLU 56 N -5.17 0.84 0.03 2.33 2.02 -1.25 -4.12 118.70 113.37 3f72 s GLU 56 Ca -0.14 -0.38 0.02 0.00 0.02 0.00 0.00 54.97 54.49 3f72 s GLU 56 Cb 0.05 -0.81 -0.02 0.00 0.10 0.00 0.00 34.13 33.45 3f72 s GLU 56 CO 0.69 0.22 -0.07 -0.51 0.02 0.00 0.00 175.26 175.61 3f72 s LEU 57 N -0.26 2.19 0.57 1.80 1.43 -0.77 -4.89 118.68 118.76 3f72 s LEU 57 Ca 0.04 -0.43 0.07 0.00 -1.03 0.00 0.00 54.13 52.78 3f72 s LEU 57 Cb -0.04 -0.16 0.08 0.00 0.03 0.00 0.00 46.19 46.10 3f72 s LEU 57 CO -0.00 -0.15 0.79 0.00 0.23 0.00 0.00 176.35 177.22 3f72 h VAL 59 N 0.14 1.24 -0.74 0.00 3.04 -1.99 -2.86 116.25 115.07 3f72 h VAL 59 Ca -0.33 -1.03 -0.02 0.00 -1.01 0.00 0.00 66.70 64.31 3f72 h VAL 59 Cb 1.28 1.08 -0.03 0.00 -2.01 0.00 0.00 31.29 31.60 3f72 h VAL 59 CO 0.42 0.35 0.40 0.00 -1.01 0.00 0.00 177.57 177.72 3f72 h ASP 61 N 1.02 -1.15 0.13 0.00 3.32 -1.90 0.84 116.42 118.68 3f72 h ASP 61 Ca 0.26 0.19 0.02 0.00 0.02 0.00 0.00 57.03 57.51 3f72 h ASP 61 Cb 0.05 0.52 -0.03 0.00 0.22 0.00 0.00 39.33 40.09 3f72 h ASP 61 CO -0.04 -0.34 -0.25 0.40 -1.72 0.00 0.00 179.24 177.29 3f72 h ILE 62 N -0.30 0.45 -0.81 0.35 2.04 -1.27 2.49 117.51 120.47 3f72 h ILE 62 Ca 0.15 0.00 0.18 0.00 1.00 0.00 0.00 64.86 66.19 3f72 h ILE 62 Cb 0.55 0.45 -0.11 0.00 -0.74 0.00 0.00 36.82 36.97 3f72 h ILE 62 CO -0.52 0.00 0.29 0.00 0.00 0.00 0.00 178.15 177.92 3f72 h ALA 63 N 0.29 1.18 0.02 1.87 0.00 0.87 -1.80 119.26 121.68 3f72 h ALA 63 Ca 0.03 0.16 -0.06 0.00 0.00 0.00 0.00 54.91 55.04 3f72 h ALA 63 Cb 0.48 0.17 0.01 0.00 0.00 0.00 0.00 17.79 18.45 3f72 h ALA 63 CO -0.14 -0.31 -0.24 -0.97 0.00 0.00 0.00 179.25 177.59 3f72 h ASN 64 N 0.36 0.17 -0.98 0.00 -1.24 0.35 0.20 115.58 114.43 3f72 h ASN 64 Ca 0.48 -0.88 0.18 0.00 0.71 0.00 0.00 56.30 56.79 3f72 h ASN 64 Cb 0.84 -0.05 -0.18 0.00 0.73 0.00 0.00 38.32 39.66 3f72 h ASN 64 CO -0.50 1.03 -0.29 0.40 -1.29 0.00 0.00 177.43 176.78 3f72 h ILE 65 N -0.68 0.01 0.00 2.57 2.04 0.43 -2.34 117.51 119.55 3f72 h ILE 65 Ca -0.04 0.00 0.00 0.00 1.00 0.00 0.00 64.86 65.82 3f72 h ILE 65 Cb 1.09 0.01 0.00 0.00 -0.74 0.00 0.00 36.82 37.18 3f72 h ILE 65 CO 0.05 0.00 -0.00 -0.07 0.00 0.00 0.00 178.15 178.12 3f72 h LEU 66 N -0.00 0.00 -1.16 1.44 3.38 -1.29 -3.47 115.31 114.20 3f72 h LEU 66 Ca 0.43 -0.00 -0.19 0.00 0.09 0.00 0.00 57.88 58.21 3f72 h LEU 66 Cb 0.68 0.00 0.08 0.00 0.09 0.00 0.00 40.66 41.50 3f72 h LEU 66 CO -1.00 0.00 -0.36 0.61 0.09 0.00 0.00 178.44 177.78 3f72 n GLY 67 N 1.12 0.15 3.42 0.83 0.00 -0.01 -5.06 105.19 105.63 3f72 n GLY 67 Ca 0.04 -0.20 -0.22 0.00 0.00 0.00 0.00 46.02 45.65 3f72 n GLY 67 CO 0.00 0.00 0.00 -1.34 0.00 0.00 0.00 173.32 171.98 3f72 s VAL 68 N -3.17 2.13 0.85 1.61 -7.23 0.50 -5.03 120.40 110.06 3f72 s VAL 68 Ca 0.22 -2.31 -0.14 0.00 -1.81 0.00 0.00 61.98 57.94 3f72 s VAL 68 Cb -0.10 -2.20 0.02 0.00 0.56 0.00 0.00 36.38 34.66 3f72 s VAL 68 CO 0.37 -0.48 0.62 0.35 -0.31 0.00 0.00 175.10 175.66 3f72 n THR 69 N -0.52 0.97 -0.03 5.32 -2.24 -1.26 -4.53 114.28 111.98 3f72 n THR 69 Ca -0.06 -0.25 -0.00 0.00 -2.27 0.00 0.00 64.05 61.46 3f72 n THR 69 Cb 0.60 -0.78 0.28 0.00 -2.10 0.00 0.00 70.33 68.33 3f72 n THR 69 CO 0.00 0.00 0.00 0.40 -0.57 0.00 0.00 175.07 174.90 3f72 h ILE 70 N -1.06 1.20 -0.53 2.28 1.08 -1.94 -1.95 117.51 116.59 3f72 h ILE 70 Ca -0.45 -0.74 -0.03 0.00 -0.39 0.00 0.00 64.86 63.26 3f72 h ILE 70 Cb 1.31 0.83 -0.02 0.00 -3.07 0.00 0.00 36.82 35.87 3f72 h ILE 70 CO 0.39 0.26 0.21 0.00 -0.69 0.00 0.00 178.15 178.33 3f72 h ALA 71 N 1.49 0.69 -0.41 1.87 0.00 -1.99 0.22 119.26 121.13 3f72 h ALA 71 Ca 0.13 -0.16 0.03 0.00 0.00 0.00 0.00 54.91 54.91 3f72 h ALA 71 Cb 0.28 -0.21 -0.03 0.00 0.00 0.00 0.00 17.79 17.83 3f72 h ALA 71 CO 0.00 0.30 0.21 -0.97 0.00 0.00 0.00 179.25 178.80 3f72 h ASN 72 N 0.72 0.31 -0.45 0.00 -0.00 -1.86 -1.73 115.58 112.58 3f72 h ASN 72 Ca 0.18 0.02 -0.02 0.00 -0.00 0.00 0.00 56.30 56.48 3f72 h ASN 72 Cb 0.20 -0.04 -0.02 0.00 -0.00 0.00 0.00 38.32 38.46 3f72 h ASN 72 CO -0.01 0.23 0.21 0.00 -0.00 0.00 0.00 177.43 177.85 3f72 h ALA 73 N 1.21 0.58 -0.94 1.57 0.00 -0.97 -2.41 119.26 118.29 3f72 h ALA 73 Ca 0.17 -0.12 0.02 0.00 0.00 0.00 0.00 54.91 54.98 3f72 h ALA 73 Cb 0.07 -0.18 -0.05 0.00 0.00 0.00 0.00 17.79 17.64 3f72 h ALA 73 CO -0.12 0.14 0.62 0.77 0.00 0.00 0.00 179.25 180.67 3f72 h SER 74 N 0.58 1.06 -0.01 0.00 0.02 -0.36 -0.82 113.55 114.02 3f72 h SER 74 Ca 0.15 -0.02 0.01 0.00 -0.84 0.00 0.00 61.79 61.09 3f72 h SER 74 Cb 0.13 -0.26 -0.02 0.00 0.14 0.00 0.00 62.40 62.39 3f72 h SER 74 CO -0.02 0.76 -0.06 -0.74 -1.14 0.00 0.00 176.83 175.63 3f72 h HIS 75 N 1.25 -0.15 -0.35 3.45 -0.00 -1.05 -1.92 115.15 116.39 3f72 h HIS 75 Ca 0.36 0.01 -0.01 0.00 -0.00 0.00 0.00 60.37 60.72 3f72 h HIS 75 Cb -0.10 0.07 -0.02 0.00 -0.00 0.00 0.00 27.41 27.36 3f72 h HIS 75 CO -0.01 -0.09 0.17 0.45 -0.00 0.00 0.00 177.93 178.45 3f72 h HIS 76 N -0.10 0.46 0.00 5.26 3.86 -1.30 -2.09 115.15 121.25 3f72 h HIS 76 Ca 0.03 -0.00 -0.14 0.00 -1.16 0.00 0.00 60.37 59.10 3f72 h HIS 76 Cb 0.14 -0.15 -0.02 0.00 1.06 0.00 0.00 27.41 28.43 3f72 h HIS 76 CO -0.14 0.34 -0.67 -0.07 0.86 0.00 0.00 177.93 178.26 3f72 h LEU 77 N 0.48 0.00 0.36 2.43 3.38 -0.74 -2.43 115.31 118.80 3f72 h LEU 77 Ca 0.12 0.00 -0.02 0.00 0.09 0.00 0.00 57.88 58.08 3f72 h LEU 77 Cb 0.04 0.00 0.00 0.00 0.09 0.00 0.00 40.66 40.80 3f72 h LEU 77 CO -0.02 0.67 -0.17 -0.09 0.09 0.00 0.00 178.44 178.92 3f72 h ARG 78 N 0.00 -0.47 -0.97 1.13 2.43 -0.84 -0.93 114.38 114.74 3f72 h ARG 78 Ca -0.01 0.03 0.26 0.00 -0.81 0.00 0.00 59.98 59.46 3f72 h ARG 78 Cb 1.38 0.11 -0.18 0.00 -0.42 0.00 0.00 29.97 30.85 3f72 h ARG 78 CO 0.09 -0.16 0.01 2.41 -1.51 0.00 0.00 179.97 180.81 3f72 n THR 79 N -5.13 -0.41 -0.09 0.20 -1.04 -0.84 -0.55 114.28 106.43 3f72 n THR 79 Ca -0.09 2.13 -0.05 0.00 -2.04 0.00 0.00 64.05 64.00 3f72 n THR 79 Cb 0.27 -3.10 0.15 0.00 -1.82 0.00 0.00 70.33 65.82 3f72 n THR 79 CO 0.00 0.00 0.00 -0.07 -0.64 0.00 0.00 175.07 174.36 3f72 h LEU 80 N 0.00 0.74 -0.12 -4.42 3.38 -1.25 -3.25 115.31 110.40 3f72 h LEU 80 Ca 0.58 -0.21 -0.07 0.00 0.09 0.00 0.00 57.88 58.27 3f72 h LEU 80 Cb 1.19 -0.20 0.00 0.00 0.09 0.00 0.00 40.66 41.75 3f72 h LEU 80 CO -0.91 0.86 -0.21 0.22 0.09 0.00 0.00 178.44 178.49 3f72 h TYR 81 N 0.69 0.43 -0.66 1.13 3.20 0.61 0.29 116.97 122.66 3f72 h TYR 81 Ca 0.12 -0.15 0.06 0.00 3.14 0.00 0.00 58.73 61.90 3f72 h TYR 81 Cb 0.54 -0.08 -0.04 0.00 1.54 0.00 0.00 36.73 38.69 3f72 h TYR 81 CO 0.03 0.82 0.44 0.87 -1.64 0.00 0.00 178.16 178.67 3f72 h LYS 82 N -0.08 0.66 -0.00 1.82 1.57 -1.26 -1.95 116.57 117.33 3f72 h LYS 82 Ca 0.01 -0.04 0.00 0.00 -1.87 0.00 0.00 60.65 58.75 3f72 h LYS 82 Cb 0.78 -0.15 0.00 0.00 0.08 0.00 0.00 32.23 32.94 3f72 h LYS 82 CO 0.05 0.44 -0.25 1.04 -0.57 0.00 0.00 179.45 180.15 3f72 n GLN 83 N -4.47 0.52 -0.89 3.15 1.13 -1.14 -4.92 117.38 110.75 3f72 n GLN 83 Ca 0.09 -0.25 0.00 0.00 -1.94 0.00 0.00 57.00 54.90 3f72 n GLN 83 Cb 0.22 -1.49 0.00 0.00 0.11 0.00 0.00 30.24 29.07 3f72 n GLN 83 CO 0.00 0.00 0.00 0.41 -1.44 0.00 0.00 177.06 176.03 3f72 n GLY 84 N 1.38 0.53 0.27 1.08 0.00 -0.73 -4.92 105.19 102.78 3f72 n GLY 84 Ca 0.11 -0.20 -0.07 0.00 0.00 0.00 0.00 46.02 45.86 3f72 n GLY 84 CO 0.00 0.00 0.00 -2.08 0.00 0.00 0.00 173.32 171.24 3f72 h VAL 85 N 0.00 1.27 -4.14 1.61 2.07 -0.70 -3.36 116.25 113.00 3f72 h VAL 85 Ca 0.00 -1.28 -0.56 0.00 0.82 0.00 0.00 66.70 65.68 3f72 h VAL 85 Cb 0.00 1.17 -0.25 0.00 -1.52 0.00 0.00 31.29 30.69 3f72 h VAL 85 CO 0.00 0.43 -0.83 0.68 0.02 0.00 0.00 177.57 177.87 3f72 s VAL 86 N -4.66 1.59 0.37 2.57 -7.23 -1.06 0.13 120.40 112.11 3f72 s VAL 86 Ca -0.09 -1.19 -0.02 0.00 -1.81 0.00 0.00 61.98 58.87 3f72 s VAL 86 Cb 0.13 -1.39 -0.04 0.00 0.56 0.00 0.00 36.38 35.65 3f72 s VAL 86 CO 0.83 0.16 0.60 0.20 -0.31 0.00 0.00 175.10 176.58 3f72 s ASN 87 N -1.21 6.31 0.33 4.85 0.01 0.11 -4.38 114.94 120.96 3f72 s ASN 87 Ca 0.07 0.61 0.05 0.00 -0.71 0.00 0.00 52.86 52.88 3f72 s ASN 87 Cb -0.09 -2.10 -0.03 0.00 0.41 0.00 0.00 41.25 39.44 3f72 s ASN 87 CO 0.02 -0.34 0.22 0.72 -1.51 0.00 0.00 177.10 176.21 3f72 s PHE 88 N -2.37 1.70 -0.30 2.20 -0.12 -1.26 -1.72 117.98 116.11 3f72 s PHE 88 Ca 0.42 -1.53 -0.12 0.00 -0.05 0.00 0.00 56.93 55.65 3f72 s PHE 88 Cb -0.10 -0.81 0.14 0.00 -0.63 0.00 0.00 43.02 41.62 3f72 s PHE 88 CO 0.37 -0.69 0.79 -0.98 -0.05 0.00 0.00 175.22 174.66 3f72 s ARG 89 N -3.60 0.46 -0.13 1.99 1.70 -0.95 -4.96 118.95 113.47 3f72 s ARG 89 Ca 0.36 1.15 -0.16 0.00 -0.47 0.00 0.00 55.73 56.62 3f72 s ARG 89 Cb 0.03 0.69 -0.05 0.00 -0.57 0.00 0.00 34.95 35.05 3f72 s ARG 89 CO 0.22 -0.16 0.38 0.15 -1.08 0.00 0.00 175.30 174.81 3f72 s LYS 90 N 2.69 4.26 0.00 3.89 3.01 -1.26 -2.20 119.74 130.12 3f72 s LYS 90 Ca -0.05 0.26 0.00 0.00 -1.01 0.00 0.00 55.97 55.17 3f72 s LYS 90 Cb -0.09 -3.41 0.00 0.00 -1.01 0.00 0.00 37.83 33.31 3f72 s LYS 90 CO -0.18 0.24 0.00 0.41 0.51 0.00 0.00 175.35 176.33 3f72 n GLY 92 N 3.20 -0.95 0.16 -3.33 0.00 -1.26 -4.69 105.19 98.33 3f72 n GLY 92 Ca -0.10 0.00 0.03 0.00 0.00 0.00 0.00 46.02 45.95 3f72 n GLY 92 CO 0.00 0.00 0.00 0.07 0.00 0.00 0.00 173.32 173.39 3f72 h LYS 93 N 0.00 0.00 -4.60 1.61 -0.00 -2.09 -3.46 116.57 108.03 3f72 h LYS 93 Ca 0.00 0.00 -0.70 0.00 -0.00 0.00 0.00 60.65 59.95 3f72 h LYS 93 Cb 0.00 0.00 -0.22 0.00 -0.00 0.00 0.00 32.23 32.01 3f72 h LYS 93 CO 0.00 0.49 -0.48 -1.17 -0.00 0.00 0.00 179.45 178.30 3f72 s LEU 94 N -6.93 4.78 -0.40 7.07 2.96 -1.26 -5.05 118.68 119.85 3f72 s LEU 94 Ca 0.01 -0.79 -0.37 0.00 -0.22 0.00 0.00 54.13 52.76 3f72 s LEU 94 Cb 0.10 -2.10 -0.16 0.00 0.50 0.00 0.00 46.19 44.53 3f72 s LEU 94 CO 0.72 -0.36 1.27 0.00 -1.32 0.00 0.00 176.35 176.66 3f72 n ALA 95 N 5.09 -1.06 -2.68 5.97 0.00 -1.26 -4.65 120.51 121.91 3f72 n ALA 95 Ca -0.12 0.39 -0.34 0.00 0.00 0.00 0.00 53.44 53.37 3f72 n ALA 95 Cb 0.47 -1.52 -0.10 0.00 0.00 0.00 0.00 19.45 18.30 3f72 n ALA 95 CO 0.00 0.00 0.00 -0.51 0.00 0.00 0.00 177.50 176.99 3f72 s LEU 96 N 2.41 3.40 0.02 0.00 1.43 -0.93 -4.39 118.68 120.61 3f72 s LEU 96 Ca 0.83 0.05 0.09 0.00 -1.03 0.00 0.00 54.13 54.07 3f72 s LEU 96 Cb -1.19 -1.77 -0.02 0.00 0.03 0.00 0.00 46.19 43.24 3f72 s LEU 96 CO 0.65 0.34 -0.26 -0.31 0.23 0.00 0.00 176.35 177.00 3f72 s TYR 97 N -0.68 2.32 0.19 0.29 2.02 -0.13 -2.23 117.35 119.14 3f72 s TYR 97 Ca 0.11 -0.42 -0.02 0.00 -0.37 0.00 0.00 57.07 56.36 3f72 s TYR 97 Cb -0.12 -1.44 -0.04 0.00 -0.40 0.00 0.00 41.96 39.97 3f72 s TYR 97 CO 0.02 0.05 0.16 -1.54 -1.57 0.00 0.00 175.55 172.67 3f72 s SER 98 N -0.95 0.14 0.17 2.29 1.04 -0.70 -1.84 113.70 113.86 3f72 s SER 98 Ca 0.11 -1.30 -0.32 0.00 0.48 0.00 0.00 55.95 54.92 3f72 s SER 98 Cb -0.10 0.39 -0.11 0.00 0.10 0.00 0.00 66.02 66.30 3f72 s SER 98 CO 0.01 -0.86 1.72 -0.22 0.98 0.00 0.00 173.24 174.87 3f72 s LEU 99 N -3.13 4.38 0.00 2.42 2.96 -1.26 0.06 118.68 124.11 3f72 s LEU 99 Ca 0.35 2.78 0.01 0.00 -0.22 0.00 0.00 54.13 57.04 3f72 s LEU 99 Cb 0.06 -3.59 0.03 0.00 0.50 0.00 0.00 46.19 43.20 3f72 s LEU 99 CO 0.10 -0.95 0.53 0.61 -1.32 0.00 0.00 176.35 175.31 3f72 n GLY 100 N 4.01 -0.02 0.00 7.98 0.00 0.35 -4.30 105.19 113.22 3f72 n GLY 100 Ca 0.16 -0.00 0.00 0.00 0.00 0.00 0.00 46.02 46.18 3f72 n GLY 100 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 3f72 n GLY 101 N -0.97 3.52 0.46 -0.02 0.00 -1.26 -4.85 105.19 102.07 3f72 n GLY 101 Ca 0.00 -0.72 0.27 0.00 0.00 0.00 0.00 46.02 45.58 3f72 n GLY 101 CO 0.00 0.00 0.00 -2.09 0.00 0.00 0.00 173.32 171.23 3f72 h GLU 102 N 0.00 0.17 -0.78 1.61 4.57 -2.00 -1.73 114.58 116.42 3f72 h GLU 102 Ca 0.00 -0.01 0.16 0.00 -1.18 0.00 0.00 59.36 58.33 3f72 h GLU 102 Cb 0.00 -0.04 -0.15 0.00 -0.16 0.00 0.00 28.75 28.41 3f72 h GLU 102 CO 0.00 0.11 -0.14 0.00 -1.18 0.00 0.00 179.01 177.81 3f72 h ALA 103 N 1.54 0.60 -0.20 2.92 0.00 -2.00 -1.54 119.26 120.59 3f72 h ALA 103 Ca 0.52 0.29 -0.08 0.00 0.00 0.00 0.00 54.91 55.64 3f72 h ALA 103 Cb 1.72 0.55 -0.01 0.00 0.00 0.00 0.00 17.79 20.05 3f72 h ALA 103 CO -0.12 -0.42 -0.21 0.82 0.00 0.00 0.00 179.25 179.33 3f72 h ILE 104 N 0.02 1.24 -0.49 0.00 1.08 -1.69 0.09 117.51 117.77 3f72 h ILE 104 Ca 0.39 -1.09 -0.13 0.00 -0.39 0.00 0.00 64.86 63.64 3f72 h ILE 104 Cb 0.63 1.31 -0.01 0.00 -3.07 0.00 0.00 36.82 35.68 3f72 h ILE 104 CO -0.77 0.34 -0.20 -0.09 -0.69 0.00 0.00 178.15 176.73 3f72 h ARG 105 N 0.33 0.99 -0.13 2.37 2.43 -1.43 -2.91 114.38 116.02 3f72 h ARG 105 Ca 0.06 -0.41 0.00 0.00 -0.81 0.00 0.00 59.98 58.81 3f72 h ARG 105 Cb 0.55 -0.04 -0.01 0.00 -0.42 0.00 0.00 29.97 30.06 3f72 h ARG 105 CO 0.04 1.09 0.08 1.96 -1.51 0.00 0.00 179.97 181.63 3f72 h GLN 106 N 0.86 0.18 -0.29 0.20 1.08 -0.47 -1.23 115.11 115.43 3f72 h GLN 106 Ca 0.11 -0.01 0.06 0.00 -1.45 0.00 0.00 58.65 57.36 3f72 h GLN 106 Cb 0.78 -0.04 -0.06 0.00 -0.05 0.00 0.00 27.48 28.11 3f72 h GLN 106 CO 0.06 0.15 -0.08 0.82 -0.95 0.00 0.00 178.83 178.84 3f72 h ILE 107 N 0.16 0.70 -0.51 2.54 2.04 -0.95 0.11 117.51 121.59 3f72 h ILE 107 Ca 0.05 0.00 -0.09 0.00 1.00 0.00 0.00 64.86 65.82 3f72 h ILE 107 Cb 0.01 0.70 -0.02 0.00 -0.74 0.00 0.00 36.82 36.77 3f72 h ILE 107 CO -0.01 0.00 -0.04 -0.03 0.00 0.00 0.00 178.15 178.07 3f72 h MET 108 N -0.01 0.93 0.10 2.37 4.05 -1.50 -1.84 114.93 119.03 3f72 h MET 108 Ca 0.14 -0.32 -0.27 0.00 -0.28 0.00 0.00 59.70 58.97 3f72 h MET 108 Cb 0.22 -0.07 0.01 0.00 -0.80 0.00 0.00 31.60 30.96 3f72 h MET 108 CO -0.30 0.98 -1.16 0.52 0.23 0.00 0.00 176.91 177.17 3f72 h MET 109 N 0.79 0.42 -0.21 0.39 2.86 -0.60 0.80 114.93 119.39 3f72 h MET 109 Ca 0.14 -0.58 -0.01 0.00 -2.06 0.00 0.00 59.70 57.20 3f72 h MET 109 Cb 0.58 0.19 -0.01 0.00 0.06 0.00 0.00 31.60 32.43 3f72 h MET 109 CO 0.04 1.24 0.10 0.82 1.06 0.00 0.00 176.91 180.17 3f72 h ILE 110 N 0.18 1.13 0.19 -1.22 2.04 -1.04 -1.31 117.51 117.47 3f72 h ILE 110 Ca -0.14 -0.38 0.00 0.00 1.00 0.00 0.00 64.86 65.35 3f72 h ILE 110 Cb 1.85 0.99 -0.04 0.00 -0.74 0.00 0.00 36.82 38.88 3f72 h ILE 110 CO 0.20 0.13 -0.45 0.00 0.00 0.00 0.00 178.15 178.03 3f72 h ALA 111 N 0.97 -0.98 -0.29 1.87 0.00 -1.30 0.40 119.26 119.92 3f72 h ALA 111 Ca 0.07 -0.11 0.03 0.00 0.00 0.00 0.00 54.91 54.90 3f72 h ALA 111 Cb 0.11 0.79 -0.03 0.00 0.00 0.00 0.00 17.79 18.66 3f72 h ALA 111 CO -0.01 -1.07 -0.17 1.28 0.00 0.00 0.00 179.25 179.28 3f72 n LEU 112 N -5.04 -0.31 -0.22 0.00 4.77 0.27 -2.10 117.00 114.37 3f72 n LEU 112 Ca -0.08 1.06 0.02 0.00 -0.03 0.00 0.00 56.01 56.98 3f72 n LEU 112 Cb 0.37 -0.34 0.11 0.00 -2.33 0.00 0.00 43.42 41.23 3f72 n LEU 112 CO 0.16 -0.69 0.82 0.00 -1.33 0.00 0.00 177.39 176.35 3f72 h ALA 113 N -0.40 0.64 -0.08 -1.18 0.00 -0.98 -2.98 119.26 114.27 3f72 h ALA 113 Ca 0.05 0.21 0.04 0.00 0.00 0.00 0.00 54.91 55.20 3f72 h ALA 113 Cb 0.12 0.36 -0.06 0.00 0.00 0.00 0.00 17.79 18.21 3f72 h ALA 113 CO -0.27 -0.40 -0.40 1.25 0.00 0.00 0.00 179.25 179.43 3f72 h HIS 114 N 0.10 -1.12 0.00 0.00 -0.00 0.35 -2.42 115.15 112.06 3f72 h HIS 114 Ca 0.35 0.04 0.00 0.00 -0.00 0.00 0.00 60.37 60.76 3f72 h HIS 114 Cb 0.57 0.51 0.00 0.00 -0.00 0.00 0.00 27.41 28.49 3f72 h HIS 114 CO -0.39 -0.47 0.00 1.63 -0.00 0.00 0.00 177.93 178.70 3f72 n LYS 115 N -5.44 0.00 0.00 5.26 4.76 -1.04 -5.11 118.16 116.60 3f72 n LYS 115 Ca -0.04 0.41 0.15 0.00 -2.87 0.00 0.00 58.31 55.95 3f72 n LYS 115 Cb 0.36 -1.50 0.71 0.00 -1.84 0.00 0.00 35.03 32.75 3f72 n LYS 115 CO 0.00 0.00 0.00 1.63 -1.37 0.00 0.00 177.40 177.66