#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2ipa s ALA 2 N 0.00 -0.89 -0.77 3.04 0.00 -1.26 -5.03 121.76 116.84 2ipa s ALA 2 Ca 0.00 -0.54 -0.23 0.00 0.00 0.00 0.00 51.96 51.19 2ipa s ALA 2 Cb 0.00 0.86 0.06 0.00 0.00 0.00 0.00 23.12 24.04 2ipa s ALA 2 CO 0.00 -0.99 1.15 0.42 0.00 0.00 0.00 175.76 176.34 2ipa s ILE 3 N -3.54 4.15 0.81 0.00 1.09 -1.26 -2.86 121.20 119.59 2ipa s ILE 3 Ca 0.14 -0.37 -0.12 0.00 -1.10 0.00 0.00 60.65 59.21 2ipa s ILE 3 Cb -0.05 -4.82 0.08 0.00 -1.06 0.00 0.00 42.46 36.61 2ipa s ILE 3 CO 0.09 -1.65 1.14 -0.69 -0.10 0.00 0.00 174.94 173.72 2ipa s VAL 4 N 4.49 2.49 -0.20 2.92 1.01 0.10 -4.90 120.40 126.32 2ipa s VAL 4 Ca 0.31 0.16 -0.00 0.00 0.00 0.00 0.00 61.98 62.45 2ipa s VAL 4 Cb -0.10 -3.06 0.05 0.00 0.00 0.00 0.00 36.38 33.27 2ipa s VAL 4 CO 0.06 -0.21 -0.05 -0.75 0.00 0.00 0.00 175.10 174.15 2ipa s LYS 5 N -5.39 1.47 0.97 2.72 2.20 -1.26 -0.65 119.74 119.79 2ipa s LYS 5 Ca 0.61 -0.70 -0.15 0.00 -0.36 0.00 0.00 55.97 55.37 2ipa s LYS 5 Cb -0.12 -2.26 0.18 0.00 -1.51 0.00 0.00 37.83 34.12 2ipa s LYS 5 CO 0.51 -0.51 1.22 0.00 -0.36 0.00 0.00 175.35 176.22 2ipa s ALA 6 N 1.55 1.92 0.14 3.13 0.00 0.35 -4.90 121.76 123.95 2ipa s ALA 6 Ca -0.02 -0.93 -0.05 0.00 0.00 0.00 0.00 51.96 50.96 2ipa s ALA 6 Cb -0.17 -2.88 0.02 0.00 0.00 0.00 0.00 23.12 20.09 2ipa s ALA 6 CO -0.07 -2.49 0.27 -2.37 0.00 0.00 0.00 175.76 171.10 2ipa n THR 7 N -3.87 0.00 -0.45 0.00 5.66 -1.26 -4.73 114.28 109.64 2ipa n THR 7 Ca 0.12 -0.35 0.39 0.00 -3.05 0.00 0.00 64.05 61.16 2ipa n THR 7 Cb 0.60 0.34 0.66 0.00 -1.55 0.00 0.00 70.33 70.37 2ipa n THR 7 CO 0.00 0.00 0.00 -0.67 -3.05 0.00 0.00 175.07 171.35 2ipa n ASP 8 N -1.20 0.23 0.00 1.09 2.03 -1.26 -1.41 116.55 116.02 2ipa n ASP 8 Ca -0.03 1.41 0.00 0.00 0.52 0.00 0.00 54.79 56.69 2ipa n ASP 8 Cb 0.20 -0.69 0.00 0.00 -0.72 0.00 0.00 41.12 39.91 2ipa n ASP 8 CO 0.00 0.00 0.00 0.00 -1.92 0.00 0.00 177.20 175.28 2ipa n GLN 9 N -4.77 1.89 0.31 -0.67 6.02 -1.26 -4.61 117.38 114.29 2ipa n GLN 9 Ca 0.40 0.00 0.18 0.00 -0.01 0.00 0.00 57.00 57.56 2ipa n GLN 9 Cb 1.51 -0.74 1.00 0.00 1.02 0.00 0.00 30.24 33.04 2ipa n GLN 9 CO 0.00 0.00 0.00 0.77 -1.01 0.00 0.00 177.06 176.82 2ipa h SER 10 N 0.00 0.00 -0.04 1.08 0.02 -1.91 -1.62 113.55 111.08 2ipa h SER 10 Ca 0.00 0.00 0.04 0.00 -0.84 0.00 0.00 61.79 60.99 2ipa h SER 10 Cb 0.47 0.00 -0.06 0.00 0.14 0.00 0.00 62.40 62.95 2ipa h SER 10 CO 0.00 0.02 -0.38 0.15 -1.14 0.00 0.00 176.83 175.47 2ipa h PHE 11 N 0.00 -1.07 -0.49 3.45 3.57 -1.52 -0.73 116.94 120.14 2ipa h PHE 11 Ca -0.00 0.04 -0.02 0.00 3.53 0.00 0.00 57.97 61.52 2ipa h PHE 11 Cb 0.06 0.48 -0.02 0.00 2.79 0.00 0.00 35.95 39.26 2ipa h PHE 11 CO 0.00 -0.46 0.24 0.77 -2.23 0.00 0.00 178.31 176.63 2ipa h SER 12 N -0.51 0.65 -0.58 0.41 0.02 -1.58 -2.40 113.55 109.56 2ipa h SER 12 Ca 0.06 -0.13 -0.02 0.00 -0.84 0.00 0.00 61.79 60.87 2ipa h SER 12 Cb 0.61 -0.17 -0.03 0.00 0.14 0.00 0.00 62.40 62.96 2ipa h SER 12 CO -0.32 0.59 0.30 0.00 -1.14 0.00 0.00 176.83 176.26 2ipa h ALA 13 N 1.08 1.40 0.00 3.77 0.00 -1.14 -0.73 119.26 123.63 2ipa h ALA 13 Ca 0.17 -0.11 0.00 0.00 0.00 0.00 0.00 54.91 54.97 2ipa h ALA 13 Cb 0.12 -0.24 0.00 0.00 0.00 0.00 0.00 17.79 17.66 2ipa h ALA 13 CO -0.02 0.48 -0.01 0.93 0.00 0.00 0.00 179.25 180.63 2ipa h GLU 14 N 0.84 0.00 -0.00 0.00 4.39 -0.93 -3.37 114.58 115.52 2ipa h GLU 14 Ca 0.21 0.00 0.00 0.00 0.34 0.00 0.00 59.36 59.91 2ipa h GLU 14 Cb 0.07 0.00 0.00 0.00 -0.10 0.00 0.00 28.75 28.72 2ipa h GLU 14 CO -0.03 0.00 -0.21 0.25 -1.16 0.00 0.00 179.01 177.86 2ipa n THR 15 N -2.61 0.00 1.40 1.13 -2.24 -0.59 -4.63 114.28 106.75 2ipa n THR 15 Ca 0.05 -0.39 0.13 0.00 -2.27 0.00 0.00 64.05 61.57 2ipa n THR 15 Cb 0.47 1.04 0.72 0.00 -2.10 0.00 0.00 70.33 70.46 2ipa n THR 15 CO 0.00 0.00 0.00 -1.20 -0.57 0.00 0.00 175.07 173.30 2ipa n SER 16 N -0.71 0.00 -3.91 3.42 7.64 -0.39 -3.50 113.62 116.18 2ipa n SER 16 Ca 0.02 -0.33 -0.10 0.00 1.01 0.00 0.00 58.87 59.46 2ipa n SER 16 Cb 0.12 -0.20 -0.11 0.00 -1.01 0.00 0.00 64.21 63.01 2ipa n SER 16 CO 0.00 0.00 0.00 -1.61 -3.01 0.00 0.00 175.04 170.42 2ipa s GLU 17 N -2.40 0.35 1.43 1.43 2.02 -1.26 -2.73 118.70 117.54 2ipa s GLU 17 Ca 0.30 -0.40 0.00 0.00 0.02 0.00 0.00 54.97 54.89 2ipa s GLU 17 Cb 0.18 0.14 0.00 0.00 0.10 0.00 0.00 34.13 34.55 2ipa s GLU 17 CO 0.38 -0.07 0.00 0.41 0.02 0.00 0.00 175.26 176.00 2ipa n GLY 18 N 1.76 -1.51 3.66 -1.39 0.00 -1.26 -4.59 105.19 101.86 2ipa n GLY 18 Ca -0.22 -1.20 -0.36 0.00 0.00 0.00 0.00 46.02 44.24 2ipa n GLY 18 CO 0.00 0.00 0.00 0.14 0.00 0.00 0.00 173.32 173.46 2ipa s VAL 19 N -0.14 5.30 -0.07 1.61 1.01 -1.26 -0.72 120.40 126.13 2ipa s VAL 19 Ca 0.00 0.16 -0.03 0.00 0.00 0.00 0.00 61.98 62.11 2ipa s VAL 19 Cb 0.00 -3.46 0.04 0.00 0.00 0.00 0.00 36.38 32.96 2ipa s VAL 19 CO 0.00 0.36 0.07 -0.69 0.00 0.00 0.00 175.10 174.84 2ipa s VAL 20 N 0.94 -0.11 0.04 2.92 1.01 -0.28 -2.90 120.40 122.03 2ipa s VAL 20 Ca 0.07 0.31 -0.23 0.00 0.00 0.00 0.00 61.98 62.13 2ipa s VAL 20 Cb -0.13 -0.24 -0.06 0.00 0.00 0.00 0.00 36.38 35.95 2ipa s VAL 20 CO 0.03 0.09 0.69 -0.22 0.00 0.00 0.00 175.10 175.69 2ipa s LEU 21 N 2.16 4.46 0.05 3.92 0.20 -0.45 -0.54 118.68 128.49 2ipa s LEU 21 Ca 0.04 1.35 0.09 0.00 0.69 0.00 0.00 54.13 56.30 2ipa s LEU 21 Cb -0.13 -3.09 -0.03 0.00 -0.43 0.00 0.00 46.19 42.51 2ipa s LEU 21 CO -0.04 0.10 -0.25 0.00 -0.29 0.00 0.00 176.35 175.86 2ipa s ALA 22 N -0.34 2.32 0.05 5.97 0.00 0.30 -0.68 121.76 129.38 2ipa s ALA 22 Ca 0.35 -1.27 0.02 0.00 0.00 0.00 0.00 51.96 51.06 2ipa s ALA 22 Cb -0.20 -0.52 -0.03 0.00 0.00 0.00 0.00 23.12 22.38 2ipa s ALA 22 CO 0.21 0.54 -0.07 0.34 0.00 0.00 0.00 175.76 176.78 2ipa s ASP 23 N -1.31 0.82 -0.21 0.00 2.15 -0.25 -0.92 116.67 116.96 2ipa s ASP 23 Ca 0.12 -0.60 -0.00 0.00 0.43 0.00 0.00 52.55 52.50 2ipa s ASP 23 Cb -0.10 0.05 0.06 0.00 -0.30 0.00 0.00 42.92 42.63 2ipa s ASP 23 CO 0.03 -0.25 -0.03 -0.36 -0.17 0.00 0.00 175.17 174.39 2ipa s PHE 24 N -1.67 1.89 0.11 -5.34 0.40 0.72 -0.64 117.98 113.43 2ipa s PHE 24 Ca -0.08 -1.37 0.04 0.00 -0.60 0.00 0.00 56.93 54.93 2ipa s PHE 24 Cb -0.08 -1.38 -0.04 0.00 0.51 0.00 0.00 43.02 42.04 2ipa s PHE 24 CO -0.00 -0.70 -0.11 1.67 0.70 0.00 0.00 175.22 176.78 2ipa s TRP 25 N 1.57 1.19 0.01 0.36 1.48 -0.67 -2.56 118.94 120.32 2ipa s TRP 25 Ca -0.03 -0.62 -0.29 0.00 -1.06 0.00 0.00 56.10 54.11 2ipa s TRP 25 Cb -0.17 -0.64 0.10 0.00 -1.16 0.00 0.00 33.47 31.60 2ipa s TRP 25 CO -0.07 0.05 0.95 0.00 -4.06 0.00 0.00 176.95 173.82 2ipa s ALA 26 N -2.34 -1.82 0.54 2.67 0.00 -1.26 -0.86 121.76 118.68 2ipa s ALA 26 Ca 0.07 0.85 0.26 0.00 0.00 0.00 0.00 51.96 53.14 2ipa s ALA 26 Cb -0.04 0.42 1.41 0.00 0.00 0.00 0.00 23.12 24.92 2ipa s ALA 26 CO 0.01 -0.78 1.78 -1.35 0.00 0.00 0.00 175.76 175.42 2ipa h PRO 27 N 2.00 0.00 -0.15 0.00 0.11 -1.95 -3.20 132.00 128.82 2ipa h PRO 27 Ca -0.22 0.00 0.04 0.00 0.11 0.00 0.00 66.00 65.93 2ipa h PRO 27 Cb 1.23 0.00 -0.01 0.00 0.11 0.00 0.00 31.00 32.34 2ipa h PRO 27 CO 0.29 0.00 0.15 -1.49 -0.21 0.00 0.00 178.00 176.74 2ipa h TRP 28 N 0.00 0.00 -3.71 0.65 4.06 -1.96 -3.45 115.95 111.54 2ipa h TRP 28 Ca 0.00 0.00 -0.27 0.00 2.06 0.00 0.00 58.89 60.68 2ipa h TRP 28 Cb 0.68 0.00 -0.15 0.00 -1.00 0.00 0.00 29.16 28.70 2ipa h TRP 28 CO 0.00 0.00 -0.69 0.00 -3.56 0.00 0.00 178.44 174.19 2ipa h GLY 30 N 2.83 0.14 0.53 0.00 0.00 -1.91 -3.21 103.07 101.44 2ipa h GLY 30 Ca -0.36 -0.12 0.18 0.00 0.00 0.00 0.00 47.33 47.03 2ipa h GLY 30 CO 0.64 0.11 0.57 -2.55 0.00 0.00 0.00 176.54 175.30 2ipa h PRO 31 N -0.23 0.00 0.00 4.80 0.11 -1.96 0.04 132.00 134.76 2ipa h PRO 31 Ca 0.02 0.00 0.00 0.00 0.11 0.00 0.00 66.00 66.13 2ipa h PRO 31 Cb 0.43 0.00 0.00 0.00 0.11 0.00 0.00 31.00 31.54 2ipa h PRO 31 CO 0.01 0.00 0.00 0.43 -0.21 0.00 0.00 178.00 178.23 2ipa n SER 32 N -3.85 0.46 -0.16 -2.05 7.64 -1.21 -0.12 113.62 114.33 2ipa n SER 32 Ca 0.12 0.71 0.03 0.00 1.01 0.00 0.00 58.87 60.74 2ipa n SER 32 Cb 0.80 -0.77 0.06 0.00 -1.01 0.00 0.00 64.21 63.29 2ipa n SER 32 CO 0.00 0.00 0.00 0.29 -3.01 0.00 0.00 175.04 172.32 2ipa n LYS 33 N -2.11 2.67 0.00 1.43 4.01 -0.00 -4.21 118.16 119.94 2ipa n LYS 33 Ca -0.01 -1.85 0.00 0.00 -0.51 0.00 0.00 58.31 55.94 2ipa n LYS 33 Cb 0.04 -1.17 0.00 0.00 -0.51 0.00 0.00 35.03 33.38 2ipa n LYS 33 CO 0.00 0.00 0.00 -1.33 -1.11 0.00 0.00 177.40 174.96 2ipa n MET 34 N -0.51 0.00 -0.02 1.97 2.81 -0.13 -4.56 117.12 116.67 2ipa n MET 34 Ca 0.06 0.00 0.01 0.00 -1.81 0.00 0.00 57.70 55.95 2ipa n MET 34 Cb 0.38 -0.62 0.32 0.00 -0.71 0.00 0.00 33.22 32.58 2ipa n MET 34 CO 0.00 0.00 0.00 0.97 1.51 0.00 0.00 175.97 178.45 2ipa h ILE 35 N 0.00 1.18 0.51 2.02 6.09 -0.81 -2.73 117.51 123.76 2ipa h ILE 35 Ca 0.00 -0.62 -0.01 0.00 -1.37 0.00 0.00 64.86 62.86 2ipa h ILE 35 Cb 0.82 0.77 -0.02 0.00 0.47 0.00 0.00 36.82 38.86 2ipa h ILE 35 CO 0.00 0.23 -0.43 0.00 -3.07 0.00 0.00 178.15 174.88 2ipa h ALA 36 N 1.55 -0.99 -0.86 0.18 0.00 -1.73 0.92 119.26 118.32 2ipa h ALA 36 Ca 0.13 -0.17 -0.01 0.00 0.00 0.00 0.00 54.91 54.86 2ipa h ALA 36 Cb 0.21 0.59 -0.04 0.00 0.00 0.00 0.00 17.79 18.55 2ipa h ALA 36 CO -0.00 -1.09 0.51 -1.00 0.00 0.00 0.00 179.25 177.66 2ipa h PRO 37 N -0.93 1.18 -0.58 0.00 0.13 -1.80 -2.42 132.00 127.59 2ipa h PRO 37 Ca -0.06 -0.11 0.06 0.00 -0.87 0.00 0.00 66.00 65.02 2ipa h PRO 37 Cb 0.79 -0.24 -0.03 0.00 0.13 0.00 0.00 31.00 31.65 2ipa h PRO 37 CO -0.02 0.84 0.38 0.28 -0.23 0.00 0.00 178.00 179.25 2ipa h VAL 38 N 1.20 1.00 -0.17 1.56 2.07 -1.11 0.94 116.25 121.73 2ipa h VAL 38 Ca 0.31 -0.19 -0.11 0.00 0.82 0.00 0.00 66.70 67.53 2ipa h VAL 38 Cb -0.03 0.39 0.00 0.00 -1.52 0.00 0.00 31.29 30.14 2ipa h VAL 38 CO -0.06 0.10 -0.33 -0.07 0.02 0.00 0.00 177.57 177.24 2ipa h LEU 39 N 0.56 0.58 -1.13 2.57 3.38 -0.35 -0.82 115.31 120.10 2ipa h LEU 39 Ca 0.25 -0.55 -0.04 0.00 0.09 0.00 0.00 57.88 57.63 2ipa h LEU 39 Cb 0.26 -0.17 -0.03 0.00 0.09 0.00 0.00 40.66 40.82 2ipa h LEU 39 CO -0.07 1.02 0.18 -0.33 0.09 0.00 0.00 178.44 179.33 2ipa h GLU 40 N 0.16 0.80 0.00 1.13 5.08 -1.03 -0.16 114.58 120.56 2ipa h GLU 40 Ca 0.01 -0.13 0.00 0.00 -1.00 0.00 0.00 59.36 58.23 2ipa h GLU 40 Cb 0.92 -0.13 0.00 0.00 0.50 0.00 0.00 28.75 30.04 2ipa h GLU 40 CO 0.07 0.68 0.00 0.93 -1.00 0.00 0.00 179.01 179.69 2ipa h GLU 41 N 0.78 0.00 0.10 2.33 5.08 -0.75 -1.24 114.58 120.87 2ipa h GLU 41 Ca 0.18 0.00 -0.14 0.00 -1.00 0.00 0.00 59.36 58.40 2ipa h GLU 41 Cb 0.21 0.00 0.02 0.00 0.50 0.00 0.00 28.75 29.47 2ipa h GLU 41 CO -0.01 0.00 -0.61 1.25 -1.00 0.00 0.00 179.01 178.64 2ipa h LEU 42 N 0.00 0.37 -0.73 1.33 5.85 0.38 -3.26 115.31 119.25 2ipa h LEU 42 Ca 0.00 -0.94 -0.12 0.00 0.84 0.00 0.00 57.88 57.65 2ipa h LEU 42 Cb 0.53 -0.12 -0.01 0.00 0.37 0.00 0.00 40.66 41.43 2ipa h LEU 42 CO 0.00 1.28 -0.37 -0.78 -0.34 0.00 0.00 178.44 178.23 2ipa h ASP 43 N -0.49 0.57 0.49 1.25 3.58 -0.97 -0.79 116.42 120.06 2ipa h ASP 43 Ca -0.10 -0.24 0.00 0.00 0.42 0.00 0.00 57.03 57.10 2ipa h ASP 43 Cb 1.47 -0.16 0.00 0.00 1.72 0.00 0.00 39.33 42.36 2ipa h ASP 43 CO 0.12 0.89 0.00 1.56 -2.88 0.00 0.00 179.24 178.93 2ipa h GLN 44 N 0.46 0.00 0.04 0.28 4.20 -1.38 0.13 115.11 118.84 2ipa h GLN 44 Ca 0.05 0.00 -0.38 0.00 0.06 0.00 0.00 58.65 58.38 2ipa h GLN 44 Cb 0.86 0.00 -0.05 0.00 0.30 0.00 0.00 27.48 28.59 2ipa h GLN 44 CO 0.07 0.00 -2.20 -1.91 -0.67 0.00 0.00 178.83 174.12 2ipa n GLU 45 N -3.03 0.66 -0.40 1.46 4.07 -0.65 -4.76 120.64 118.00 2ipa n GLU 45 Ca -0.01 0.25 0.00 0.00 -0.06 0.00 0.00 57.16 57.34 2ipa n GLU 45 Cb 0.18 -1.60 0.00 0.00 -0.06 0.00 0.00 31.44 29.96 2ipa n GLU 45 CO 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 177.13 177.07 2ipa n MET 46 N -3.64 0.00 0.00 5.31 0.00 -0.39 -4.83 117.12 113.56 2ipa n MET 46 Ca -0.42 -0.71 0.03 0.00 0.00 0.00 0.00 57.70 56.60 2ipa n MET 46 Cb 0.95 -0.39 0.14 0.00 0.00 0.00 0.00 33.22 33.92 2ipa n MET 46 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 175.97 176.38 2ipa n GLY 47 N 0.00 -0.47 0.28 3.17 0.00 0.46 -1.25 105.19 107.38 2ipa n GLY 47 Ca 0.00 -0.03 0.15 0.00 0.00 0.00 0.00 46.02 46.14 2ipa n GLY 47 CO 0.00 0.00 0.00 -1.80 0.00 0.00 0.00 173.32 171.52 2ipa h ASP 48 N 0.00 0.00 0.00 1.61 3.58 -1.88 0.15 116.42 119.88 2ipa h ASP 48 Ca 0.00 0.00 0.00 0.00 0.42 0.00 0.00 57.03 57.45 2ipa h ASP 48 Cb 0.05 0.00 0.00 0.00 1.72 0.00 0.00 39.33 41.10 2ipa h ASP 48 CO 0.00 0.08 -0.54 0.29 -2.88 0.00 0.00 179.24 176.19 2ipa n LYS 49 N -3.49 3.14 -4.23 0.28 4.01 -0.38 -4.96 118.16 112.53 2ipa n LYS 49 Ca -0.02 0.00 -0.21 0.00 -0.51 0.00 0.00 58.31 57.57 2ipa n LYS 49 Cb 0.22 -0.77 -0.12 0.00 -0.51 0.00 0.00 35.03 33.84 2ipa n LYS 49 CO 0.00 0.00 0.00 -1.17 -1.11 0.00 0.00 177.40 175.12 2ipa s LEU 50 N -2.52 2.28 0.02 -0.35 2.96 -1.04 -4.69 118.68 115.34 2ipa s LEU 50 Ca 0.00 -0.64 0.05 0.00 -0.22 0.00 0.00 54.13 53.31 2ipa s LEU 50 Cb 0.00 -0.69 -0.03 0.00 0.50 0.00 0.00 46.19 45.96 2ipa s LEU 50 CO 0.00 -0.01 -0.11 -0.75 -1.32 0.00 0.00 176.35 174.16 2ipa s LYS 51 N -1.80 2.37 0.07 1.98 2.20 -1.14 -0.33 119.74 123.09 2ipa s LYS 51 Ca 0.02 -0.82 0.09 0.00 -0.36 0.00 0.00 55.97 54.90 2ipa s LYS 51 Cb -0.10 -2.38 -0.03 0.00 -1.51 0.00 0.00 37.83 33.81 2ipa s LYS 51 CO 0.03 0.58 -0.23 0.42 -0.36 0.00 0.00 175.35 175.79 2ipa s ILE 52 N -0.97 2.46 0.03 5.43 1.01 -1.13 -1.34 121.20 126.69 2ipa s ILE 52 Ca 0.16 -1.41 0.03 0.00 0.00 0.00 0.00 60.65 59.43 2ipa s ILE 52 Cb -0.11 -2.03 -0.02 0.00 0.01 0.00 0.00 42.46 40.31 2ipa s ILE 52 CO 0.07 0.27 -0.09 -0.69 0.00 0.00 0.00 174.94 174.50 2ipa s VAL 53 N -0.94 0.64 0.09 2.92 1.01 0.15 -0.72 120.40 123.55 2ipa s VAL 53 Ca 0.14 -0.87 0.09 0.00 0.00 0.00 0.00 61.98 61.34 2ipa s VAL 53 Cb -0.10 -0.64 -0.03 0.00 0.00 0.00 0.00 36.38 35.61 2ipa s VAL 53 CO 0.05 -0.19 -0.25 -0.54 0.00 0.00 0.00 175.10 174.18 2ipa s LYS 54 N -1.16 1.45 -0.15 2.72 1.02 0.18 -1.09 119.74 122.70 2ipa s LYS 54 Ca -0.05 -1.18 -0.02 0.00 0.02 0.00 0.00 55.97 54.75 2ipa s LYS 54 Cb -0.08 -1.75 -0.02 0.00 -0.52 0.00 0.00 37.83 35.46 2ipa s LYS 54 CO 0.01 0.43 -0.08 0.42 -0.92 0.00 0.00 175.35 175.20 2ipa s ILE 55 N -0.96 3.42 -0.60 2.17 -1.09 0.18 -0.49 121.20 123.83 2ipa s ILE 55 Ca 0.11 -0.52 -0.24 0.00 -2.23 0.00 0.00 60.65 57.77 2ipa s ILE 55 Cb -0.10 -2.48 0.05 0.00 -1.58 0.00 0.00 42.46 38.35 2ipa s ILE 55 CO 0.04 0.50 0.99 -0.62 -1.23 0.00 0.00 174.94 174.62 2ipa s ASP 56 N 0.49 6.28 -0.07 3.58 -1.08 -1.26 -1.67 116.67 122.94 2ipa s ASP 56 Ca -0.06 -0.53 -0.05 0.00 -0.52 0.00 0.00 52.55 51.38 2ipa s ASP 56 Cb -0.15 -2.45 -0.23 0.00 -1.46 0.00 0.00 42.92 38.63 2ipa s ASP 56 CO 0.04 -1.36 3.23 1.33 0.52 0.00 0.00 175.17 178.92 2ipa n VAL 57 N 6.15 2.70 0.00 1.11 0.24 -0.04 -1.05 118.33 127.43 2ipa n VAL 57 Ca 0.00 -1.37 0.00 0.00 -2.04 0.00 0.00 64.34 60.94 2ipa n VAL 57 Cb 0.47 -1.97 0.00 0.00 -1.47 0.00 0.00 33.84 30.87 2ipa n VAL 57 CO 0.00 0.00 0.00 -0.67 -2.14 0.00 0.00 176.83 174.02 2ipa n ASP 58 N 2.62 0.00 -0.04 -1.34 2.03 -1.26 -4.77 116.55 113.79 2ipa n ASP 58 Ca 0.39 0.00 -0.13 0.00 0.52 0.00 0.00 54.79 55.57 2ipa n ASP 58 Cb 0.78 0.18 -0.11 0.00 -0.72 0.00 0.00 41.12 41.25 2ipa n ASP 58 CO 0.00 0.00 0.00 -0.08 -1.92 0.00 0.00 177.20 175.20 2ipa h GLU 59 N 0.00 -0.02 -0.43 -0.67 4.57 -1.93 -3.39 114.58 112.71 2ipa h GLU 59 Ca 0.00 0.00 -0.31 0.00 -1.18 0.00 0.00 59.36 57.88 2ipa h GLU 59 Cb 0.00 0.00 -0.37 0.00 -0.16 0.00 0.00 28.75 28.22 2ipa h GLU 59 CO 0.00 0.71 -0.96 0.27 -1.18 0.00 0.00 179.01 177.84 2ipa n ASN 60 N -4.74 2.53 0.00 1.04 0.23 -0.22 -4.85 115.26 109.26 2ipa n ASN 60 Ca -0.09 -2.71 0.05 0.00 -0.53 0.00 0.00 54.58 51.30 2ipa n ASN 60 Cb 0.36 -0.42 0.29 0.00 -2.08 0.00 0.00 39.78 37.93 2ipa n ASN 60 CO 0.00 0.00 0.00 0.00 -0.93 0.00 0.00 177.26 176.33 2ipa n GLN 61 N -0.53 0.20 -0.15 -3.83 10.64 -0.98 -3.71 117.38 119.02 2ipa n GLN 61 Ca 0.19 0.14 -0.03 0.00 -1.83 0.00 0.00 57.00 55.47 2ipa n GLN 61 Cb 0.89 -1.50 0.06 0.00 -0.86 0.00 0.00 30.24 28.83 2ipa n GLN 61 CO 0.00 0.00 0.00 0.93 -1.83 0.00 0.00 177.06 176.16 2ipa h GLU 62 N 0.00 0.19 -0.89 2.61 5.08 -1.89 -0.11 114.58 119.56 2ipa h GLU 62 Ca 0.00 -0.01 0.10 0.00 -1.00 0.00 0.00 59.36 58.45 2ipa h GLU 62 Cb 0.07 -0.04 -0.08 0.00 0.50 0.00 0.00 28.75 29.21 2ipa h GLU 62 CO 0.00 0.12 0.53 1.15 -1.00 0.00 0.00 179.01 179.82 2ipa h THR 63 N 0.19 0.93 0.24 1.13 2.02 -1.82 -0.73 112.91 114.88 2ipa h THR 63 Ca 0.24 -0.31 -0.01 0.00 0.77 0.00 0.00 66.41 67.10 2ipa h THR 63 Cb 0.33 -0.03 0.00 0.00 -1.74 0.00 0.00 68.15 66.71 2ipa h THR 63 CO -0.34 0.16 -0.12 0.00 0.37 0.00 0.00 175.52 175.60 2ipa h ALA 64 N 1.48 -0.60 -0.90 6.16 0.00 -1.33 -0.66 119.26 123.40 2ipa h ALA 64 Ca 0.43 -0.07 0.24 0.00 0.00 0.00 0.00 54.91 55.50 2ipa h ALA 64 Cb 0.37 0.13 -0.13 0.00 0.00 0.00 0.00 17.79 18.16 2ipa h ALA 64 CO -0.24 -0.58 0.37 0.78 0.00 0.00 0.00 179.25 179.57 2ipa h GLY 65 N -0.54 1.55 0.95 0.00 0.00 -1.06 -0.50 103.07 103.46 2ipa h GLY 65 Ca -0.03 -0.14 -0.03 0.00 0.00 0.00 0.00 47.33 47.13 2ipa h GLY 65 CO 0.05 -0.32 0.16 1.70 0.00 0.00 0.00 176.54 178.13 2ipa h LYS 66 N 0.33 0.65 -0.24 4.80 3.64 -1.10 -2.85 116.57 121.80 2ipa h LYS 66 Ca 0.58 -0.12 -0.11 0.00 -1.27 0.00 0.00 60.65 59.73 2ipa h LYS 66 Cb 1.15 -0.10 -0.01 0.00 -0.41 0.00 0.00 32.23 32.86 2ipa h LYS 66 CO -0.57 0.61 -0.30 -0.92 -2.27 0.00 0.00 179.45 175.99 2ipa h TYR 67 N 0.55 0.56 0.00 1.91 5.03 0.16 -3.47 116.97 121.71 2ipa h TYR 67 Ca 0.14 -0.13 0.00 0.00 2.58 0.00 0.00 58.73 61.32 2ipa h TYR 67 Cb 0.21 -0.13 0.00 0.00 1.55 0.00 0.00 36.73 38.36 2ipa h TYR 67 CO 0.00 0.74 0.00 0.41 -1.32 0.00 0.00 178.16 178.00 2ipa n GLY 68 N -0.26 0.79 2.90 1.82 0.00 -0.32 -5.10 105.19 105.01 2ipa n GLY 68 Ca -0.01 -0.77 -0.14 0.00 0.00 0.00 0.00 46.02 45.11 2ipa n GLY 68 CO 0.00 0.00 0.00 0.14 0.00 0.00 0.00 173.32 173.46 2ipa s VAL 69 N -1.59 -0.04 0.00 1.61 1.01 -0.52 -4.98 120.40 115.89 2ipa s VAL 69 Ca 0.00 0.14 0.00 0.00 0.00 0.00 0.00 61.98 62.12 2ipa s VAL 69 Cb 0.00 -0.17 0.00 0.00 0.00 0.00 0.00 36.38 36.21 2ipa s VAL 69 CO 0.00 0.06 0.72 0.23 0.00 0.00 0.00 175.10 176.11 2ipa n MET 70 N 3.89 0.00 -4.20 2.72 2.81 -1.26 -2.80 117.12 118.27 2ipa n MET 70 Ca -0.23 -0.52 -0.12 0.00 -1.81 0.00 0.00 57.70 55.02 2ipa n MET 70 Cb 0.53 -0.27 -0.10 0.00 -0.71 0.00 0.00 33.22 32.67 2ipa n MET 70 CO 0.00 0.00 0.00 -1.54 1.51 0.00 0.00 175.97 175.94 2ipa s SER 71 N -0.49 1.37 -0.05 7.83 1.04 -1.26 -5.14 113.70 117.00 2ipa s SER 71 Ca 0.00 -1.02 0.04 0.00 0.48 0.00 0.00 55.95 55.44 2ipa s SER 71 Cb 0.00 0.06 0.00 0.00 0.10 0.00 0.00 66.02 66.18 2ipa s SER 71 CO 0.00 -0.43 -0.15 -0.63 0.98 0.00 0.00 173.24 173.01 2ipa s ILE 72 N -3.53 1.30 -0.00 -1.02 -1.09 -1.26 -3.22 121.20 112.38 2ipa s ILE 72 Ca 0.14 -0.63 -0.24 0.00 -2.23 0.00 0.00 60.65 57.69 2ipa s ILE 72 Cb 0.04 -1.13 -0.05 0.00 -1.58 0.00 0.00 42.46 39.74 2ipa s ILE 72 CO -0.02 0.38 0.73 -2.16 -1.23 0.00 0.00 174.94 172.64 2ipa s PRO 73 N 0.17 4.46 0.09 2.79 0.04 -1.26 -4.77 135.00 136.51 2ipa s PRO 73 Ca -0.06 0.98 -0.01 0.00 0.04 0.00 0.00 61.00 61.95 2ipa s PRO 73 Cb -0.12 -3.40 -0.04 0.00 0.04 0.00 0.00 34.50 30.98 2ipa s PRO 73 CO 0.02 0.20 0.26 0.99 0.04 0.00 0.00 177.00 178.51 2ipa s THR 74 N 0.30 5.32 -0.14 1.26 2.01 -1.06 -1.30 115.64 122.04 2ipa s THR 74 Ca 0.38 -0.30 -0.04 0.00 0.31 0.00 0.00 61.69 62.04 2ipa s THR 74 Cb -0.19 -3.64 0.07 0.00 0.01 0.00 0.00 72.50 68.75 2ipa s THR 74 CO 0.21 0.09 0.23 -0.22 -0.69 0.00 0.00 174.62 174.24 2ipa s LEU 75 N -2.60 -0.22 -0.26 4.42 0.20 0.05 -0.20 118.68 120.06 2ipa s LEU 75 Ca 0.37 0.34 0.01 0.00 0.69 0.00 0.00 54.13 55.53 2ipa s LEU 75 Cb -0.13 0.54 0.05 0.00 -0.43 0.00 0.00 46.19 46.23 2ipa s LEU 75 CO 0.27 -0.26 -0.08 -0.76 -0.29 0.00 0.00 176.35 175.23 2ipa s LEU 76 N 2.37 3.44 -0.07 -0.68 1.43 -0.10 -0.89 118.68 124.19 2ipa s LEU 76 Ca 0.03 -1.23 -0.16 0.00 -1.03 0.00 0.00 54.13 51.75 2ipa s LEU 76 Cb -0.13 -1.61 -0.05 0.00 0.03 0.00 0.00 46.19 44.43 2ipa s LEU 76 CO -0.09 -0.19 0.40 -0.69 0.23 0.00 0.00 176.35 176.02 2ipa s VAL 77 N 1.19 5.14 0.17 -1.59 1.01 0.46 -0.54 120.40 126.24 2ipa s VAL 77 Ca -0.05 0.81 0.07 0.00 0.00 0.00 0.00 61.98 62.80 2ipa s VAL 77 Cb -0.19 -3.73 -0.04 0.00 0.00 0.00 0.00 36.38 32.42 2ipa s VAL 77 CO -0.04 0.46 -0.14 -0.76 0.00 0.00 0.00 175.10 174.62 2ipa s LEU 78 N -0.20 2.50 -0.11 3.92 1.02 0.30 -0.70 118.68 125.40 2ipa s LEU 78 Ca 0.23 -0.95 -0.09 0.00 0.02 0.00 0.00 54.13 53.34 2ipa s LEU 78 Cb -0.15 -0.59 0.03 0.00 0.02 0.00 0.00 46.19 45.50 2ipa s LEU 78 CO 0.10 -0.18 0.29 -1.59 0.02 0.00 0.00 176.35 174.99 2ipa s LYS 79 N -3.32 0.31 -0.28 1.70 -2.85 -0.16 -1.13 119.74 114.03 2ipa s LYS 79 Ca 0.17 0.45 0.00 0.00 -1.00 0.00 0.00 55.97 55.59 2ipa s LYS 79 Cb -0.02 0.10 0.00 0.00 -2.06 0.00 0.00 37.83 35.85 2ipa s LYS 79 CO 0.04 -0.07 0.00 -3.47 0.10 0.00 0.00 175.35 171.95 2ipa n ASP 80 N 3.26 -1.65 0.00 0.03 2.03 0.10 -2.04 116.55 118.28 2ipa n ASP 80 Ca -0.16 0.39 0.00 0.00 0.52 0.00 0.00 54.79 55.54 2ipa n ASP 80 Cb 0.57 -1.55 0.00 0.00 -0.72 0.00 0.00 41.12 39.42 2ipa n ASP 80 CO 0.00 0.00 0.00 0.61 -1.92 0.00 0.00 177.20 175.89 2ipa n GLY 81 N -0.53 1.33 3.18 0.27 0.00 -1.11 -4.71 105.19 103.62 2ipa n GLY 81 Ca -0.04 0.00 -0.09 0.00 0.00 0.00 0.00 46.02 45.89 2ipa n GLY 81 CO 0.00 0.00 0.00 -1.83 0.00 0.00 0.00 173.32 171.49 2ipa s GLU 82 N 0.00 0.76 0.29 1.61 -1.05 -0.87 -4.82 118.70 114.62 2ipa s GLU 82 Ca 0.00 -0.92 -0.30 0.00 -0.15 0.00 0.00 54.97 53.60 2ipa s GLU 82 Cb 0.00 0.31 -0.10 0.00 -0.44 0.00 0.00 34.13 33.89 2ipa s GLU 82 CO 0.00 -0.22 1.44 0.08 0.95 0.00 0.00 175.26 177.51 2ipa s VAL 83 N -3.55 2.52 0.00 1.83 1.01 -1.26 -0.98 120.40 119.96 2ipa s VAL 83 Ca 0.03 0.46 0.00 0.00 0.00 0.00 0.00 61.98 62.46 2ipa s VAL 83 Cb 0.04 -3.29 0.00 0.00 0.00 0.00 0.00 36.38 33.13 2ipa s VAL 83 CO -0.09 0.08 0.00 1.33 0.00 0.00 0.00 175.10 176.42 2ipa n VAL 84 N 1.81 0.00 -3.92 2.92 0.24 0.12 -4.90 118.33 114.60 2ipa n VAL 84 Ca 0.05 0.00 -0.09 0.00 -2.04 0.00 0.00 64.34 62.26 2ipa n VAL 84 Cb 0.40 0.17 -0.08 0.00 -1.47 0.00 0.00 33.84 32.85 2ipa n VAL 84 CO 0.00 0.00 0.00 -1.61 -2.14 0.00 0.00 176.83 173.08 2ipa s GLU 85 N -1.05 0.71 -0.02 7.34 0.41 -1.03 -5.03 118.70 120.03 2ipa s GLU 85 Ca 0.00 -0.91 -0.12 0.00 -0.41 0.00 0.00 54.97 53.53 2ipa s GLU 85 Cb 0.00 0.28 0.02 0.00 -1.78 0.00 0.00 34.13 32.65 2ipa s GLU 85 CO 0.00 -0.19 0.26 0.99 -0.49 0.00 0.00 175.26 175.83 2ipa s THR 86 N -3.35 0.06 -0.05 3.63 2.01 -1.26 -0.41 115.64 116.27 2ipa s THR 86 Ca 0.01 -0.46 -0.21 0.00 0.31 0.00 0.00 61.69 61.35 2ipa s THR 86 Cb 0.03 -0.54 0.04 0.00 0.01 0.00 0.00 72.50 72.05 2ipa s THR 86 CO -0.08 -0.25 0.46 -0.44 -0.69 0.00 0.00 174.62 173.62 2ipa s SER 87 N -1.11 -0.39 -0.43 3.53 0.01 -0.07 -5.00 113.70 110.24 2ipa s SER 87 Ca -0.12 0.42 0.09 0.00 1.31 0.00 0.00 55.95 57.65 2ipa s SER 87 Cb -0.05 0.48 0.28 0.00 0.21 0.00 0.00 66.02 66.94 2ipa s SER 87 CO 0.03 -0.46 0.63 0.52 0.41 0.00 0.00 173.24 174.37 2ipa n VAL 88 N 1.37 0.07 0.00 3.43 0.31 -1.26 -0.77 118.33 121.47 2ipa n VAL 88 Ca -0.20 -4.42 0.00 0.00 -0.01 0.00 0.00 64.34 59.71 2ipa n VAL 88 Cb 0.56 -1.48 0.00 0.00 -0.91 0.00 0.00 33.84 32.02 2ipa n VAL 88 CO 0.00 0.00 0.00 0.61 -1.32 0.00 0.00 176.83 176.12 2ipa n GLY 89 N 0.92 2.82 3.80 2.92 0.00 -0.42 -4.90 105.19 110.35 2ipa n GLY 89 Ca 0.24 -0.73 -0.32 0.00 0.00 0.00 0.00 46.02 45.20 2ipa n GLY 89 CO 0.00 0.00 0.00 -0.11 0.00 0.00 0.00 173.32 173.21 2ipa s PHE 90 N -2.00 2.94 -0.02 1.61 -0.12 -1.26 -4.76 117.98 114.37 2ipa s PHE 90 Ca 0.00 1.50 -0.20 0.00 -0.05 0.00 0.00 56.93 58.17 2ipa s PHE 90 Cb 0.00 -3.00 0.04 0.00 -0.63 0.00 0.00 43.02 39.43 2ipa s PHE 90 CO 0.00 -1.28 0.44 -1.59 -0.05 0.00 0.00 175.22 172.74 2ipa s LYS 91 N -4.43 0.83 1.06 1.99 -2.85 -1.26 -5.12 119.74 109.96 2ipa s LYS 91 Ca 0.62 -0.07 -0.15 0.00 -1.00 0.00 0.00 55.97 55.37 2ipa s LYS 91 Cb -0.16 0.38 0.22 0.00 -2.06 0.00 0.00 37.83 36.20 2ipa s LYS 91 CO 0.44 -0.25 1.11 -1.25 0.10 0.00 0.00 175.35 175.51 2ipa s PRO 92 N -1.44 -0.07 0.21 1.78 0.04 -1.26 -4.65 135.00 129.60 2ipa s PRO 92 Ca -0.12 0.24 -0.10 0.00 0.04 0.00 0.00 61.00 61.07 2ipa s PRO 92 Cb -0.03 -1.70 0.27 0.00 0.04 0.00 0.00 34.50 33.07 2ipa s PRO 92 CO 0.05 -3.01 1.74 -0.22 0.04 0.00 0.00 177.00 175.61 2ipa h LYS 93 N -2.08 0.38 -0.67 4.56 3.11 -1.98 0.13 116.57 120.01 2ipa h LYS 93 Ca -0.51 -0.02 -0.08 0.00 -2.81 0.00 0.00 60.65 57.23 2ipa h LYS 93 Cb 1.32 -0.09 -0.03 0.00 -1.00 0.00 0.00 32.23 32.44 2ipa h LYS 93 CO 0.50 0.25 0.10 0.93 -2.81 0.00 0.00 179.45 178.42 2ipa h GLU 94 N 0.39 1.12 -0.28 1.90 3.07 -1.97 -0.75 114.58 118.06 2ipa h GLU 94 Ca 0.30 -0.30 -0.09 0.00 -0.50 0.00 0.00 59.36 58.76 2ipa h GLU 94 Cb 0.37 -0.13 -0.01 0.00 -0.84 0.00 0.00 28.75 28.14 2ipa h GLU 94 CO -0.31 1.03 -0.22 0.00 -1.40 0.00 0.00 179.01 178.11 2ipa h ALA 95 N 1.05 1.11 0.44 3.43 0.00 -1.61 0.53 119.26 124.21 2ipa h ALA 95 Ca 0.20 -0.33 -0.02 0.00 0.00 0.00 0.00 54.91 54.76 2ipa h ALA 95 Cb 0.46 -0.13 0.00 0.00 0.00 0.00 0.00 17.79 18.12 2ipa h ALA 95 CO 0.01 0.55 -0.21 1.25 0.00 0.00 0.00 179.25 180.86 2ipa h LEU 96 N 0.46 -0.50 -0.98 0.00 5.85 -0.55 -0.98 115.31 118.61 2ipa h LEU 96 Ca 0.07 -0.03 -0.07 0.00 0.84 0.00 0.00 57.88 58.69 2ipa h LEU 96 Cb 0.64 0.13 -0.02 0.00 0.37 0.00 0.00 40.66 41.77 2ipa h LEU 96 CO 0.05 -0.29 0.02 0.06 -0.34 0.00 0.00 178.44 177.94 2ipa h GLN 97 N -0.69 0.75 -0.27 1.25 3.07 -1.01 -2.16 115.11 116.05 2ipa h GLN 97 Ca -0.06 -0.19 -0.00 0.00 0.09 0.00 0.00 58.65 58.49 2ipa h GLN 97 Cb 0.51 -0.09 -0.01 0.00 0.08 0.00 0.00 27.48 27.96 2ipa h GLN 97 CO 0.10 0.75 0.15 1.49 0.09 0.00 0.00 178.83 181.41 2ipa h GLU 98 N 0.71 0.37 -0.84 0.06 4.81 -0.84 0.13 114.58 118.99 2ipa h GLU 98 Ca 0.14 -0.04 0.09 0.00 -0.13 0.00 0.00 59.36 59.42 2ipa h GLU 98 Cb 0.41 -0.07 -0.07 0.00 0.63 0.00 0.00 28.75 29.65 2ipa h GLU 98 CO 0.01 0.32 0.49 1.25 -0.73 0.00 0.00 179.01 180.36 2ipa h LEU 99 N 0.32 0.73 0.17 1.64 5.85 -0.51 -1.42 115.31 122.09 2ipa h LEU 99 Ca 0.09 0.04 -0.34 0.00 0.84 0.00 0.00 57.88 58.51 2ipa h LEU 99 Cb 0.05 -0.10 0.01 0.00 0.37 0.00 0.00 40.66 40.98 2ipa h LEU 99 CO -0.02 0.43 -1.74 1.62 -0.34 0.00 0.00 178.44 178.39 2ipa h VAL 100 N 0.84 0.91 -0.14 1.05 3.04 -1.44 -3.35 116.25 117.16 2ipa h VAL 100 Ca 0.39 -2.47 0.04 0.00 -1.01 0.00 0.00 66.70 63.65 2ipa h VAL 100 Cb 0.32 2.73 -0.01 0.00 -2.01 0.00 0.00 31.29 32.32 2ipa h VAL 100 CO -0.23 0.85 0.16 -1.13 -1.01 0.00 0.00 177.57 176.21 2ipa h ASN 101 N 0.05 0.00 -0.96 3.17 -1.24 -0.34 0.54 115.58 116.81 2ipa h ASN 101 Ca -0.35 0.00 0.27 0.00 0.71 0.00 0.00 56.30 56.93 2ipa h ASN 101 Cb 2.05 0.00 -0.05 0.00 0.73 0.00 0.00 38.32 41.05 2ipa h ASN 101 CO 0.15 0.00 0.68 0.11 -1.29 0.00 0.00 177.43 177.08 2ipa h LYS 102 N 0.00 0.08 0.00 6.67 1.57 -1.41 -3.28 116.57 120.20 2ipa h LYS 102 Ca 0.07 -0.00 0.00 0.00 -1.87 0.00 0.00 60.65 58.84 2ipa h LYS 102 Cb 0.39 -0.02 0.00 0.00 0.08 0.00 0.00 32.23 32.68 2ipa h LYS 102 CO -0.00 0.05 0.00 -2.39 -0.57 0.00 0.00 179.45 176.54 2ipa n HIS 103 N -4.31 0.00 0.67 -1.35 1.44 -0.25 -5.15 115.22 106.26 2ipa n HIS 103 Ca 0.20 0.00 0.05 0.00 -2.01 0.00 0.00 57.72 55.97 2ipa n HIS 103 Cb 0.97 0.00 0.32 0.00 0.12 0.00 0.00 29.99 31.40 2ipa n HIS 103 CO 0.00 0.00 0.00 -0.11 -2.81 0.00 0.00 176.34 173.42