#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2ipa s GLU 2 N 0.00 4.20 0.00 0.03 2.12 -1.26 -4.52 118.70 119.27 2ipa s GLU 2 Ca 0.00 2.44 0.00 0.00 0.36 0.00 0.00 54.97 57.77 2ipa s GLU 2 Cb 0.00 -3.02 0.00 0.00 0.26 0.00 0.00 34.13 31.37 2ipa s GLU 2 CO 0.00 -0.42 0.00 0.27 -0.54 0.00 0.00 175.26 174.57 2ipa n ASN 3 N 0.83 -2.90 -4.66 -1.70 2.04 -1.16 -4.95 115.26 102.75 2ipa n ASN 3 Ca 0.02 0.54 -0.43 0.00 -0.44 0.00 0.00 54.58 54.27 2ipa n ASN 3 Cb 0.40 -0.85 -0.02 0.00 -2.53 0.00 0.00 39.78 36.78 2ipa n ASN 3 CO 0.00 0.00 0.00 -0.54 -0.44 0.00 0.00 177.26 176.28 2ipa s LYS 4 N 0.00 4.26 0.06 -3.83 1.02 0.27 -4.70 119.74 116.83 2ipa s LYS 4 Ca 0.00 1.44 -0.18 0.00 0.02 0.00 0.00 55.97 57.25 2ipa s LYS 4 Cb 0.00 -3.66 -0.06 0.00 -0.52 0.00 0.00 37.83 33.58 2ipa s LYS 4 CO 0.00 -0.63 0.53 0.42 -0.92 0.00 0.00 175.35 174.75 2ipa s ILE 5 N 3.19 4.82 -0.05 2.17 1.01 -1.26 -1.21 121.20 129.87 2ipa s ILE 5 Ca 0.47 1.08 -0.10 0.00 0.00 0.00 0.00 60.65 62.10 2ipa s ILE 5 Cb -0.17 -3.84 0.02 0.00 0.01 0.00 0.00 42.46 38.48 2ipa s ILE 5 CO 0.09 0.53 0.24 -0.51 0.00 0.00 0.00 174.94 175.28 2ipa s ILE 6 N -1.14 0.04 0.07 2.92 -1.16 -0.54 -0.45 121.20 120.93 2ipa s ILE 6 Ca 0.29 -0.32 0.05 0.00 -0.51 0.00 0.00 60.65 60.15 2ipa s ILE 6 Cb -0.18 -0.45 -0.03 0.00 0.61 0.00 0.00 42.46 42.40 2ipa s ILE 6 CO 0.18 -0.18 -0.13 -0.47 -2.81 0.00 0.00 174.94 171.53 2ipa s TYR 7 N -0.69 1.15 0.00 3.50 5.04 -0.37 -2.27 117.35 123.71 2ipa s TYR 7 Ca -0.08 -0.48 0.05 0.00 -2.44 0.00 0.00 57.07 54.12 2ipa s TYR 7 Cb -0.04 -0.65 -0.03 0.00 0.35 0.00 0.00 41.96 41.59 2ipa s TYR 7 CO 0.02 0.04 -0.13 -0.06 -1.34 0.00 0.00 175.55 174.08 2ipa s PHE 8 N -1.39 2.72 -0.21 4.97 0.08 -0.29 -0.55 117.98 123.31 2ipa s PHE 8 Ca -0.02 -0.15 -0.04 0.00 0.12 0.00 0.00 56.93 56.85 2ipa s PHE 8 Cb -0.09 -1.56 0.10 0.00 -0.57 0.00 0.00 43.02 40.89 2ipa s PHE 8 CO 0.02 0.28 0.23 -1.17 -0.10 0.00 0.00 175.22 174.48 2ipa s LEU 9 N -1.24 -0.13 -0.08 -0.37 2.96 -0.35 -1.33 118.68 118.14 2ipa s LEU 9 Ca 0.15 -0.25 -0.30 0.00 -0.22 0.00 0.00 54.13 53.51 2ipa s LEU 9 Cb -0.11 0.42 0.11 0.00 0.50 0.00 0.00 46.19 47.11 2ipa s LEU 9 CO 0.05 -0.33 0.91 -0.94 -1.32 0.00 0.00 176.35 174.71 2ipa s SER 10 N 2.34 -0.41 -0.46 3.68 1.04 -1.13 -1.90 113.70 116.86 2ipa s SER 10 Ca 0.07 0.30 -0.42 0.00 0.48 0.00 0.00 55.95 56.38 2ipa s SER 10 Cb -0.16 0.37 -0.18 0.00 0.10 0.00 0.00 66.02 66.15 2ipa s SER 10 CO -0.14 -0.49 1.65 0.41 0.98 0.00 0.00 173.24 175.65 2ipa n THR 11 N 0.40 0.00 -0.94 2.02 -1.04 -1.26 -0.90 114.28 112.55 2ipa n THR 11 Ca -0.11 0.00 0.00 0.00 -2.04 0.00 0.00 64.05 61.90 2ipa n THR 11 Cb 0.59 -0.46 0.00 0.00 -1.82 0.00 0.00 70.33 68.64 2ipa n THR 11 CO 0.00 0.00 0.00 0.61 -0.64 0.00 0.00 175.07 175.04 2ipa n GLY 12 N 4.81 0.12 2.04 3.41 0.00 -1.26 -2.04 105.19 112.26 2ipa n GLY 12 Ca 0.36 0.00 -0.13 0.00 0.00 0.00 0.00 46.02 46.25 2ipa n GLY 12 CO 0.00 0.00 0.00 -2.01 0.00 0.00 0.00 173.32 171.31 2ipa n ASN 13 N -0.66 -3.50 -4.74 1.61 5.15 -0.08 -1.94 115.26 111.10 2ipa n ASN 13 Ca 0.00 0.32 -0.41 0.00 -0.60 0.00 0.00 54.58 53.88 2ipa n ASN 13 Cb 0.33 -3.26 -0.03 0.00 -0.53 0.00 0.00 39.78 36.30 2ipa n ASN 13 CO 0.00 0.00 0.00 -0.44 1.40 0.00 0.00 177.26 178.22 2ipa s SER 14 N -2.11 6.76 0.00 1.20 0.01 -0.87 -4.25 113.70 114.44 2ipa s SER 14 Ca 0.00 2.52 0.00 0.00 1.31 0.00 0.00 55.95 59.78 2ipa s SER 14 Cb 0.00 -2.61 0.00 0.00 0.21 0.00 0.00 66.02 63.62 2ipa s SER 14 CO 0.00 -0.64 0.00 0.00 0.41 0.00 0.00 173.24 173.01 2ipa n ALA 15 N 2.76 0.00 -0.34 1.44 0.00 -1.15 -3.84 120.51 119.39 2ipa n ALA 15 Ca 0.08 0.00 0.07 0.00 0.00 0.00 0.00 53.44 53.59 2ipa n ALA 15 Cb 0.41 0.00 0.23 0.00 0.00 0.00 0.00 19.45 20.09 2ipa n ALA 15 CO 0.00 0.00 0.00 0.07 0.00 0.00 0.00 177.50 177.57 2ipa h ARG 16 N 0.00 0.87 -0.28 0.00 -0.00 -1.91 -0.56 114.38 112.50 2ipa h ARG 16 Ca 0.00 -0.05 -0.05 0.00 -0.00 0.00 0.00 59.98 59.88 2ipa h ARG 16 Cb 0.00 -0.20 -0.02 0.00 -0.00 0.00 0.00 29.97 29.76 2ipa h ARG 16 CO 0.00 0.58 -0.04 0.77 -0.00 0.00 0.00 179.97 181.28 2ipa h SER 17 N 0.90 0.41 0.13 0.08 0.02 -1.77 0.40 113.55 113.72 2ipa h SER 17 Ca 0.48 -0.08 -0.01 0.00 -0.84 0.00 0.00 61.79 61.35 2ipa h SER 17 Cb 0.52 -0.11 0.00 0.00 0.14 0.00 0.00 62.40 62.96 2ipa h SER 17 CO -0.28 0.51 -0.06 1.56 -1.14 0.00 0.00 176.83 177.41 2ipa h GLN 18 N 0.42 -0.17 -0.48 3.45 1.08 -1.31 -2.74 115.11 115.36 2ipa h GLN 18 Ca 0.09 0.01 -0.08 0.00 -1.45 0.00 0.00 58.65 57.22 2ipa h GLN 18 Cb 0.34 0.04 -0.02 0.00 -0.05 0.00 0.00 27.48 27.79 2ipa h GLN 18 CO 0.01 0.23 -0.04 0.00 -0.95 0.00 0.00 178.83 178.09 2ipa h MET 19 N -0.62 0.83 -0.34 1.46 -0.00 -0.94 -2.54 114.93 112.78 2ipa h MET 19 Ca -0.02 -0.25 -0.11 0.00 -0.00 0.00 0.00 59.70 59.33 2ipa h MET 19 Cb 0.48 -0.08 -0.01 0.00 -0.00 0.00 0.00 31.60 31.98 2ipa h MET 19 CO 0.03 0.86 -0.23 0.00 -0.00 0.00 0.00 176.91 177.57 2ipa h ALA 20 N 1.18 0.96 0.00 -3.00 0.00 -0.99 0.11 119.26 117.52 2ipa h ALA 20 Ca 0.14 -0.36 -0.08 0.00 0.00 0.00 0.00 54.91 54.61 2ipa h ALA 20 Cb 0.52 -0.14 -0.01 0.00 0.00 0.00 0.00 17.79 18.16 2ipa h ALA 20 CO 0.03 0.61 -0.36 1.05 0.00 0.00 0.00 179.25 180.57 2ipa h GLU 21 N 0.58 0.00 0.03 0.00 4.11 -1.18 0.87 114.58 118.99 2ipa h GLU 21 Ca 0.08 0.00 -0.10 0.00 0.07 0.00 0.00 59.36 59.41 2ipa h GLU 21 Cb 0.71 0.00 0.01 0.00 0.50 0.00 0.00 28.75 29.97 2ipa h GLU 21 CO 0.05 0.36 -0.42 0.78 0.07 0.00 0.00 179.01 179.85 2ipa h GLY 22 N 1.38 0.27 0.36 1.06 0.00 -1.01 -2.72 103.07 102.42 2ipa h GLY 22 Ca -0.00 -0.53 0.11 0.00 0.00 0.00 0.00 47.33 46.91 2ipa h GLY 22 CO 0.05 0.46 0.34 1.49 0.00 0.00 0.00 176.54 178.88 2ipa h TRP 23 N -0.42 0.60 -0.02 5.60 4.06 -0.70 -2.16 115.95 122.91 2ipa h TRP 23 Ca -0.06 0.03 -0.00 0.00 2.06 0.00 0.00 58.89 60.92 2ipa h TRP 23 Cb 1.21 -0.16 -0.00 0.00 -1.00 0.00 0.00 29.16 29.21 2ipa h TRP 23 CO 0.18 0.18 0.01 0.00 -3.56 0.00 0.00 178.44 175.25 2ipa h ALA 24 N 1.47 0.03 0.00 1.49 0.00 -0.89 -3.17 119.26 118.18 2ipa h ALA 24 Ca 0.37 -0.09 -0.03 0.00 0.00 0.00 0.00 54.91 55.16 2ipa h ALA 24 Cb 0.46 -0.01 -0.00 0.00 0.00 0.00 0.00 17.79 18.24 2ipa h ALA 24 CO -0.31 -0.38 -0.13 0.87 0.00 0.00 0.00 179.25 179.30 2ipa h LYS 25 N -0.14 0.00 0.00 0.00 1.57 -1.06 0.15 116.57 117.08 2ipa h LYS 25 Ca 0.01 0.00 0.00 0.00 -1.87 0.00 0.00 60.65 58.79 2ipa h LYS 25 Cb 0.18 0.00 0.00 0.00 0.08 0.00 0.00 32.23 32.49 2ipa h LYS 25 CO -0.00 0.13 0.00 -0.56 -0.57 0.00 0.00 179.45 178.45 2ipa h GLN 26 N 0.00 0.00 0.00 3.15 3.07 -1.42 -3.35 115.11 116.56 2ipa h GLN 26 Ca -0.00 0.00 0.00 0.00 0.09 0.00 0.00 58.65 58.74 2ipa h GLN 26 Cb 0.25 0.00 0.00 0.00 0.08 0.00 0.00 27.48 27.81 2ipa h GLN 26 CO 0.02 0.00 -0.47 0.66 0.09 0.00 0.00 178.83 179.13 2ipa n TYR 27 N -2.42 0.00 0.00 0.06 4.01 -0.22 -5.00 117.16 113.58 2ipa n TYR 27 Ca 0.02 0.00 0.00 0.00 -0.16 0.00 0.00 57.90 57.76 2ipa n TYR 27 Cb 0.26 0.00 0.00 0.00 -0.31 0.00 0.00 39.34 39.29 2ipa n TYR 27 CO 0.00 0.00 0.00 1.28 -0.46 0.00 0.00 176.86 177.68 2ipa n LEU 28 N -0.87 0.00 0.00 7.72 4.77 0.37 -4.79 117.00 124.19 2ipa n LEU 28 Ca 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 56.01 55.98 2ipa n LEU 28 Cb 0.00 0.00 0.00 0.00 -2.33 0.00 0.00 43.42 41.09 2ipa n LEU 28 CO 0.00 0.00 0.00 0.61 -1.33 0.00 0.00 177.39 176.67 2ipa n GLY 29 N 5.00 -1.24 0.29 -0.72 0.00 -1.26 -4.92 105.19 102.34 2ipa n GLY 29 Ca 0.00 -1.14 0.19 0.00 0.00 0.00 0.00 46.02 45.06 2ipa n GLY 29 CO 0.00 0.00 0.00 -1.80 0.00 0.00 0.00 173.32 171.52 2ipa h ASP 30 N 0.00 0.00 -0.02 1.61 3.58 -2.01 -0.11 116.42 119.47 2ipa h ASP 30 Ca 0.00 0.00 0.01 0.00 0.42 0.00 0.00 57.03 57.46 2ipa h ASP 30 Cb 0.00 0.00 -0.00 0.00 1.72 0.00 0.00 39.33 41.05 2ipa h ASP 30 CO 0.00 0.00 0.21 -0.08 -2.88 0.00 0.00 179.24 176.49 2ipa h GLU 31 N 0.00 0.00 -4.89 0.28 4.81 -1.91 -3.07 114.58 109.81 2ipa h GLU 31 Ca 0.00 0.00 -0.34 0.00 -0.13 0.00 0.00 59.36 58.89 2ipa h GLU 31 Cb 0.14 0.00 -0.14 0.00 0.63 0.00 0.00 28.75 29.37 2ipa h GLU 31 CO 0.00 0.00 -0.63 -1.58 -0.73 0.00 0.00 179.01 176.07 2ipa s TRP 32 N -4.17 1.46 -0.04 0.92 0.52 -0.05 -0.57 118.94 117.02 2ipa s TRP 32 Ca -0.04 -1.12 -0.00 0.00 0.02 0.00 0.00 56.10 54.96 2ipa s TRP 32 Cb 0.11 -0.85 0.03 0.00 -1.15 0.00 0.00 33.47 31.60 2ipa s TRP 32 CO 0.35 -0.27 0.01 0.21 0.02 0.00 0.00 176.95 177.26 2ipa s LYS 33 N -3.99 0.34 -0.14 4.98 2.36 -0.35 -4.66 119.74 118.28 2ipa s LYS 33 Ca 0.33 0.12 0.02 0.00 -2.55 0.00 0.00 55.97 53.90 2ipa s LYS 33 Cb 0.07 -0.62 0.01 0.00 -1.05 0.00 0.00 37.83 36.25 2ipa s LYS 33 CO 0.11 -0.20 -0.21 0.08 1.55 0.00 0.00 175.35 176.68 2ipa s VAL 34 N 1.40 2.03 0.24 4.02 1.01 -1.26 -1.47 120.40 126.38 2ipa s VAL 34 Ca -0.04 -0.96 0.01 0.00 0.00 0.00 0.00 61.98 60.99 2ipa s VAL 34 Cb -0.13 -1.81 -0.05 0.00 0.00 0.00 0.00 36.38 34.39 2ipa s VAL 34 CO -0.03 0.54 0.09 -0.47 0.00 0.00 0.00 175.10 175.24 2ipa s TYR 35 N 0.88 1.46 -0.09 5.22 5.04 -0.96 -5.02 117.35 123.88 2ipa s TYR 35 Ca -0.05 -1.19 -0.09 0.00 -2.44 0.00 0.00 57.07 53.30 2ipa s TYR 35 Cb -0.15 -0.84 0.02 0.00 0.35 0.00 0.00 41.96 41.34 2ipa s TYR 35 CO -0.03 -0.36 0.25 -1.12 -1.34 0.00 0.00 175.55 172.94 2ipa s SER 36 N -3.28 -0.25 0.33 4.32 0.01 -1.26 -1.14 113.70 112.43 2ipa s SER 36 Ca 0.37 0.48 -0.04 0.00 1.31 0.00 0.00 55.95 58.07 2ipa s SER 36 Cb 0.08 0.50 0.00 0.00 0.21 0.00 0.00 66.02 66.81 2ipa s SER 36 CO 0.13 -0.10 0.49 0.00 0.41 0.00 0.00 173.24 174.16 2ipa s ALA 37 N 0.08 0.58 -0.02 1.44 0.00 -0.45 -4.38 121.76 119.01 2ipa s ALA 37 Ca -0.01 -1.41 -0.15 0.00 0.00 0.00 0.00 51.96 50.39 2ipa s ALA 37 Cb -0.02 1.12 0.05 0.00 0.00 0.00 0.00 23.12 24.27 2ipa s ALA 37 CO 0.00 -0.80 0.68 0.41 0.00 0.00 0.00 175.76 176.05 2ipa n GLY 38 N -0.54 0.36 0.25 0.00 0.00 -1.24 -2.84 105.19 101.19 2ipa n GLY 38 Ca 0.00 -0.93 -0.07 0.00 0.00 0.00 0.00 46.02 45.02 2ipa n GLY 38 CO 0.00 0.00 0.00 1.19 0.00 0.00 0.00 173.32 174.51 2ipa h ILE 39 N 1.52 0.00 -0.11 -0.61 2.10 -1.82 -2.19 117.51 116.40 2ipa h ILE 39 Ca -0.11 0.00 -0.15 0.00 1.08 0.00 0.00 64.86 65.68 2ipa h ILE 39 Cb 0.61 0.00 -0.26 0.00 -1.09 0.00 0.00 36.82 36.09 2ipa h ILE 39 CO 0.16 0.00 -0.84 -1.84 -1.08 0.00 0.00 178.15 174.55 2ipa n GLU 40 N -4.31 1.06 -1.67 2.19 0.28 -1.26 -4.63 120.64 112.30 2ipa n GLU 40 Ca 0.01 -2.82 -0.43 0.00 -0.16 0.00 0.00 57.16 53.76 2ipa n GLU 40 Cb 0.16 -0.95 -0.01 0.00 1.43 0.00 0.00 31.44 32.07 2ipa n GLU 40 CO 0.00 0.00 0.00 0.00 -0.16 0.00 0.00 177.13 176.97 2ipa n ALA 41 N -0.30 1.01 -1.19 -1.84 0.00 -1.14 -4.84 120.51 112.20 2ipa n ALA 41 Ca 0.14 0.38 -0.00 0.00 0.00 0.00 0.00 53.44 53.96 2ipa n ALA 41 Cb 0.93 -2.22 -0.00 0.00 0.00 0.00 0.00 19.45 18.16 2ipa n ALA 41 CO 0.00 0.00 0.00 -2.39 0.00 0.00 0.00 177.50 175.11 2ipa n HIS 42 N 0.74 0.00 -1.21 0.00 1.44 -1.13 -2.90 115.22 112.16 2ipa n HIS 42 Ca 0.07 -0.01 -0.33 0.00 -2.01 0.00 0.00 57.72 55.44 2ipa n HIS 42 Cb 0.34 0.18 -0.06 0.00 0.12 0.00 0.00 29.99 30.58 2ipa n HIS 42 CO 0.00 0.00 0.00 0.41 -2.81 0.00 0.00 176.34 173.94 2ipa n GLY 43 N 0.00 3.94 3.63 -1.39 0.00 -0.82 -4.64 105.19 105.92 2ipa n GLY 43 Ca -0.01 -1.40 -0.43 0.00 0.00 0.00 0.00 46.02 44.18 2ipa n GLY 43 CO 0.00 0.00 0.00 -2.27 0.00 0.00 0.00 173.32 171.05 2ipa s LEU 44 N 0.13 3.93 -0.15 0.99 2.96 -1.26 -2.91 118.68 122.37 2ipa s LEU 44 Ca 0.67 1.77 -0.03 0.00 -0.22 0.00 0.00 54.13 56.33 2ipa s LEU 44 Cb 0.20 -3.53 -0.02 0.00 0.50 0.00 0.00 46.19 43.34 2ipa s LEU 44 CO -0.05 -1.28 -0.06 0.21 -1.32 0.00 0.00 176.35 173.85 2ipa s ASN 45 N 4.57 4.63 0.65 3.68 3.84 -1.26 -4.97 114.94 126.08 2ipa s ASN 45 Ca 0.76 -0.17 0.39 0.00 0.21 0.00 0.00 52.86 54.05 2ipa s ASN 45 Cb -0.28 -1.73 2.14 0.00 -0.55 0.00 0.00 41.25 40.83 2ipa s ASN 45 CO 0.31 0.18 2.25 1.55 -2.79 0.00 0.00 177.10 178.59 2ipa h PRO 46 N 6.65 0.00 -0.47 0.43 0.13 -1.99 0.16 132.00 136.91 2ipa h PRO 46 Ca -0.30 0.00 -0.03 0.00 -0.87 0.00 0.00 66.00 64.80 2ipa h PRO 46 Cb 1.20 0.00 -0.02 0.00 0.13 0.00 0.00 31.00 32.30 2ipa h PRO 46 CO 0.61 0.00 0.16 -2.95 -0.23 0.00 0.00 178.00 175.59 2ipa h ASN 47 N 0.00 0.62 0.64 1.44 -1.07 -1.98 0.19 115.58 115.42 2ipa h ASN 47 Ca 0.01 -0.08 -0.22 0.00 0.07 0.00 0.00 56.30 56.08 2ipa h ASN 47 Cb 0.18 -0.16 -0.01 0.00 -2.07 0.00 0.00 38.32 36.26 2ipa h ASN 47 CO -0.00 0.59 -0.99 0.00 0.07 0.00 0.00 177.43 177.09 2ipa h ALA 48 N 1.51 0.37 -0.10 4.14 0.00 -1.27 0.13 119.26 124.03 2ipa h ALA 48 Ca 0.16 -0.79 0.02 0.00 0.00 0.00 0.00 54.91 54.30 2ipa h ALA 48 Cb 0.18 -0.06 -0.02 0.00 0.00 0.00 0.00 17.79 17.89 2ipa h ALA 48 CO -0.01 0.97 -0.02 0.28 0.00 0.00 0.00 179.25 180.47 2ipa h VAL 49 N 0.09 0.91 -0.44 0.00 2.07 -1.24 -0.92 116.25 116.71 2ipa h VAL 49 Ca -0.07 -0.00 0.01 0.00 0.82 0.00 0.00 66.70 67.46 2ipa h VAL 49 Cb 1.67 0.89 -0.03 0.00 -1.52 0.00 0.00 31.29 32.31 2ipa h VAL 49 CO 0.15 0.00 0.28 0.50 0.02 0.00 0.00 177.57 178.52 2ipa h LYS 50 N 0.01 0.55 -0.70 1.57 3.64 -0.79 -0.58 116.57 120.26 2ipa h LYS 50 Ca 0.05 -0.03 0.08 0.00 -1.27 0.00 0.00 60.65 59.48 2ipa h LYS 50 Cb 0.07 -0.12 -0.04 0.00 -0.41 0.00 0.00 32.23 31.72 2ipa h LYS 50 CO -0.10 0.36 0.46 0.00 -2.27 0.00 0.00 179.45 177.90 2ipa h ALA 51 N 1.18 1.80 0.07 5.00 0.00 -0.44 -0.62 119.26 126.25 2ipa h ALA 51 Ca 0.17 -0.01 -0.26 0.00 0.00 0.00 0.00 54.91 54.80 2ipa h ALA 51 Cb -0.02 -0.16 0.02 0.00 0.00 0.00 0.00 17.79 17.63 2ipa h ALA 51 CO -0.06 0.07 -1.08 0.52 0.00 0.00 0.00 179.25 178.71 2ipa h MET 52 N 0.65 0.61 0.00 0.00 2.86 -0.66 -3.26 114.93 115.14 2ipa h MET 52 Ca 0.31 -0.75 -0.02 0.00 -2.06 0.00 0.00 59.70 57.19 2ipa h MET 52 Cb 0.37 0.23 -0.00 0.00 0.06 0.00 0.00 31.60 32.26 2ipa h MET 52 CO -0.10 1.32 -0.09 0.87 1.06 0.00 0.00 176.91 179.97 2ipa h LYS 53 N 0.22 0.00 -0.44 1.72 1.79 -0.03 -0.14 116.57 119.70 2ipa h LYS 53 Ca -0.15 0.00 0.12 0.00 -2.18 0.00 0.00 60.65 58.44 2ipa h LYS 53 Cb 1.76 0.00 -0.02 0.00 -1.58 0.00 0.00 32.23 32.39 2ipa h LYS 53 CO 0.21 0.09 0.31 0.93 -1.08 0.00 0.00 179.45 179.91 2ipa h GLU 54 N 0.00 0.03 -0.16 3.15 5.08 -1.20 -1.53 114.58 119.96 2ipa h GLU 54 Ca -0.00 -0.00 0.00 0.00 -1.00 0.00 0.00 59.36 58.36 2ipa h GLU 54 Cb 0.18 -0.01 0.00 0.00 0.50 0.00 0.00 28.75 29.42 2ipa h GLU 54 CO 0.01 0.02 0.00 1.33 -1.00 0.00 0.00 179.01 179.37 2ipa n VAL 55 N -4.42 1.71 -2.08 3.13 0.24 -0.37 -4.99 118.33 111.55 2ipa n VAL 55 Ca 0.07 -1.68 -0.11 0.00 -2.04 0.00 0.00 64.34 60.58 2ipa n VAL 55 Cb 0.49 0.02 -0.01 0.00 -1.47 0.00 0.00 33.84 32.87 2ipa n VAL 55 CO 0.00 0.00 0.00 0.61 -2.14 0.00 0.00 176.83 175.30 2ipa n GLY 56 N -0.59 0.11 3.84 7.63 0.00 -0.58 -5.04 105.19 110.57 2ipa n GLY 56 Ca 0.14 -0.42 -0.29 0.00 0.00 0.00 0.00 46.02 45.46 2ipa n GLY 56 CO 0.00 0.00 0.00 -0.42 0.00 0.00 0.00 173.32 172.90 2ipa s ILE 57 N -2.55 4.84 -0.01 -0.61 1.01 -0.21 -4.94 121.20 118.73 2ipa s ILE 57 Ca 0.00 -0.75 0.06 0.00 0.00 0.00 0.00 60.65 59.97 2ipa s ILE 57 Cb 0.00 -3.40 -0.02 0.00 0.01 0.00 0.00 42.46 39.05 2ipa s ILE 57 CO 0.00 0.03 -0.21 -0.62 0.00 0.00 0.00 174.94 174.15 2ipa s ASP 58 N -2.73 2.42 -0.02 3.58 2.15 -1.26 -2.27 116.67 118.53 2ipa s ASP 58 Ca 0.32 -0.38 0.03 0.00 0.43 0.00 0.00 52.55 52.95 2ipa s ASP 58 Cb -0.12 -0.27 0.05 0.00 -0.30 0.00 0.00 42.92 42.28 2ipa s ASP 58 CO 0.25 0.25 0.93 2.30 -0.17 0.00 0.00 175.17 178.73 2ipa n ILE 59 N 2.55 0.34 0.24 4.11 -5.35 -1.26 -4.85 119.36 115.14 2ipa n ILE 59 Ca -0.15 -0.40 0.16 0.00 -0.27 0.00 0.00 62.75 62.08 2ipa n ILE 59 Cb 0.53 0.47 0.85 0.00 -1.74 0.00 0.00 39.64 39.75 2ipa n ILE 59 CO 0.00 0.00 0.00 0.28 -1.76 0.00 0.00 176.55 175.07 2ipa h SER 60 N 0.00 0.00 1.61 7.28 0.02 -1.95 0.12 113.55 120.63 2ipa h SER 60 Ca 0.00 0.00 0.00 0.00 -0.84 0.00 0.00 61.79 60.95 2ipa h SER 60 Cb 1.23 0.00 0.00 0.00 0.14 0.00 0.00 62.40 63.77 2ipa h SER 60 CO 0.00 0.00 0.00 -0.55 -1.14 0.00 0.00 176.83 175.14 2ipa h ASN 61 N 0.00 0.00 -3.75 3.07 -1.07 -2.05 -3.48 115.58 108.30 2ipa h ASN 61 Ca 0.00 0.00 -0.46 0.00 0.07 0.00 0.00 56.30 55.91 2ipa h ASN 61 Cb 0.05 0.00 0.18 0.00 -2.07 0.00 0.00 38.32 36.48 2ipa h ASN 61 CO 0.00 0.00 0.15 -1.10 0.07 0.00 0.00 177.43 176.55 2ipa s GLN 62 N -3.25 0.21 0.32 4.14 -0.21 0.03 -5.09 119.66 115.81 2ipa s GLN 62 Ca 0.07 0.83 -0.11 0.00 0.02 0.00 0.00 55.36 56.18 2ipa s GLN 62 Cb 0.08 -1.69 0.01 0.00 1.00 0.00 0.00 33.01 32.42 2ipa s GLN 62 CO 0.61 -2.96 0.57 -0.08 -2.12 0.00 0.00 175.29 171.31 2ipa s THR 63 N -2.74 0.00 0.30 -0.19 -1.32 -1.26 -5.00 115.64 105.43 2ipa s THR 63 Ca 0.66 -1.34 -0.08 0.00 -1.21 0.00 0.00 61.69 59.73 2ipa s THR 63 Cb -0.21 -2.50 0.00 0.00 -1.51 0.00 0.00 72.50 68.28 2ipa s THR 63 CO 0.60 0.00 0.48 -0.94 -2.21 0.00 0.00 174.62 172.55 2ipa s SER 64 N -3.10 0.38 0.18 8.08 1.04 -1.26 -4.97 113.70 114.05 2ipa s SER 64 Ca 0.22 -1.23 -0.23 0.00 0.48 0.00 0.00 55.95 55.19 2ipa s SER 64 Cb -0.02 0.63 0.06 0.00 0.10 0.00 0.00 66.02 66.78 2ipa s SER 64 CO 0.13 -1.23 0.71 -0.62 0.98 0.00 0.00 173.24 173.21 2ipa s ASP 65 N -3.13 -0.40 1.03 7.02 2.15 -1.17 -4.42 116.67 117.74 2ipa s ASP 65 Ca 0.27 -0.24 -0.12 0.00 0.43 0.00 0.00 52.55 52.89 2ipa s ASP 65 Cb -0.00 0.61 0.21 0.00 -0.30 0.00 0.00 42.92 43.43 2ipa s ASP 65 CO 0.14 -1.05 1.08 0.27 -0.17 0.00 0.00 175.17 175.45 2ipa s ILE 66 N -3.68 2.18 0.06 4.11 -4.36 -1.14 -3.65 121.20 114.71 2ipa s ILE 66 Ca 0.06 0.06 -0.36 0.00 -0.26 0.00 0.00 60.65 60.15 2ipa s ILE 66 Cb -0.03 -2.21 -0.16 0.00 1.25 0.00 0.00 42.46 41.32 2ipa s ILE 66 CO -0.04 -0.08 1.48 2.30 0.24 0.00 0.00 174.94 178.84 2ipa n ILE 67 N -4.48 0.06 -3.67 8.37 -5.35 -0.84 -4.57 119.36 108.90 2ipa n ILE 67 Ca 0.07 -0.01 -0.29 0.00 -0.27 0.00 0.00 62.75 62.24 2ipa n ILE 67 Cb 0.54 -1.12 -0.15 0.00 -1.74 0.00 0.00 39.64 37.17 2ipa n ILE 67 CO 0.00 0.00 0.00 -0.62 -1.76 0.00 0.00 176.55 174.17 2ipa s ASP 68 N 1.12 3.85 0.55 7.28 -1.08 -1.26 -4.99 116.67 122.13 2ipa s ASP 68 Ca 0.85 -1.51 0.40 0.00 -0.52 0.00 0.00 52.55 51.76 2ipa s ASP 68 Cb -0.87 -0.68 1.58 0.00 -1.46 0.00 0.00 42.92 41.49 2ipa s ASP 68 CO 0.46 -0.42 1.75 0.28 0.52 0.00 0.00 175.17 177.76 2ipa h SER 69 N 8.20 0.00 0.21 -0.34 0.02 -1.96 -0.85 113.55 118.83 2ipa h SER 69 Ca -0.16 0.00 -0.02 0.00 -0.84 0.00 0.00 61.79 60.78 2ipa h SER 69 Cb 1.01 0.00 -0.00 0.00 0.14 0.00 0.00 62.40 63.55 2ipa h SER 69 CO 0.46 0.00 -0.07 -0.78 -1.14 0.00 0.00 176.83 175.29 2ipa h ASP 70 N 0.00 0.00 0.00 3.07 3.58 -1.99 -1.33 116.42 119.75 2ipa h ASP 70 Ca 0.64 0.00 -0.18 0.00 0.42 0.00 0.00 57.03 57.91 2ipa h ASP 70 Cb 2.60 0.00 -0.03 0.00 1.72 0.00 0.00 39.33 43.62 2ipa h ASP 70 CO -0.01 0.07 -1.68 -0.38 -2.88 0.00 0.00 179.24 174.37 2ipa n ILE 71 N -3.75 0.68 0.01 2.25 -0.00 -0.53 -4.36 119.36 113.66 2ipa n ILE 71 Ca -0.02 -0.24 -0.12 0.00 -0.00 0.00 0.00 62.75 62.37 2ipa n ILE 71 Cb 0.18 -1.08 -0.06 0.00 -0.00 0.00 0.00 39.64 38.67 2ipa n ILE 71 CO 0.00 0.00 0.00 0.25 -0.00 0.00 0.00 176.55 176.80 2ipa h LEU 72 N -0.10 0.06 -1.99 1.39 6.46 -1.17 0.12 115.31 120.09 2ipa h LEU 72 Ca -0.28 -0.07 -0.02 0.00 -0.12 0.00 0.00 57.88 57.40 2ipa h LEU 72 Cb 1.38 -0.02 -0.00 0.00 -0.73 0.00 0.00 40.66 41.29 2ipa h LEU 72 CO -0.07 0.11 -0.08 -0.55 -0.62 0.00 0.00 178.44 177.23 2ipa h ASN 73 N 0.01 0.00 1.50 1.25 7.08 -1.49 -1.76 115.58 122.17 2ipa h ASN 73 Ca 0.02 0.00 -0.00 0.00 -3.08 0.00 0.00 56.30 53.23 2ipa h ASN 73 Cb 0.06 0.00 -0.00 0.00 -2.08 0.00 0.00 38.32 36.30 2ipa h ASN 73 CO -0.00 0.08 -0.51 0.78 -2.08 0.00 0.00 177.43 175.70 2ipa h ASN 74 N 0.00 0.00 -4.13 6.14 2.35 -1.54 -3.43 115.58 114.96 2ipa h ASN 74 Ca -0.00 0.00 -0.53 0.00 -0.55 0.00 0.00 56.30 55.22 2ipa h ASN 74 Cb 0.17 0.00 0.19 0.00 0.05 0.00 0.00 38.32 38.73 2ipa h ASN 74 CO 0.01 0.02 0.23 0.00 -1.65 0.00 0.00 177.43 176.03 2ipa n ALA 75 N -2.14 -0.44 0.02 -0.83 0.00 0.35 -4.77 120.51 112.69 2ipa n ALA 75 Ca 0.02 -0.41 -0.13 0.00 0.00 0.00 0.00 53.44 52.93 2ipa n ALA 75 Cb 0.55 -2.20 -0.14 0.00 0.00 0.00 0.00 19.45 17.66 2ipa n ALA 75 CO 0.00 0.00 0.00 0.22 0.00 0.00 0.00 177.50 177.72 2ipa h ASP 76 N -1.20 0.19 -3.59 0.00 3.58 -1.06 -3.42 116.42 110.92 2ipa h ASP 76 Ca -0.45 -0.31 -0.18 0.00 0.42 0.00 0.00 57.03 56.50 2ipa h ASP 76 Cb 1.29 -0.06 -0.28 0.00 1.72 0.00 0.00 39.33 42.00 2ipa h ASP 76 CO 0.44 1.27 -0.47 -0.22 -2.88 0.00 0.00 179.24 177.37 2ipa s LEU 77 N -6.61 0.79 -0.26 2.28 1.98 -1.24 -1.48 118.68 114.14 2ipa s LEU 77 Ca -0.08 0.48 -0.04 0.00 -2.89 0.00 0.00 54.13 51.60 2ipa s LEU 77 Cb 0.08 0.74 0.01 0.00 0.66 0.00 0.00 46.19 47.68 2ipa s LEU 77 CO 0.83 -0.12 0.01 -0.69 -1.89 0.00 0.00 176.35 174.48 2ipa s VAL 78 N 0.69 3.49 -0.55 1.68 1.01 -0.32 -1.23 120.40 125.17 2ipa s VAL 78 Ca -0.05 -0.75 -0.22 0.00 0.00 0.00 0.00 61.98 60.96 2ipa s VAL 78 Cb -0.06 -2.75 0.05 0.00 0.00 0.00 0.00 36.38 33.62 2ipa s VAL 78 CO -0.04 0.19 0.85 -0.69 0.00 0.00 0.00 175.10 175.41 2ipa s VAL 79 N 1.44 4.52 0.19 2.92 1.01 0.28 -1.86 120.40 128.91 2ipa s VAL 79 Ca 0.02 -0.02 -0.30 0.00 0.00 0.00 0.00 61.98 61.69 2ipa s VAL 79 Cb -0.16 -4.49 -0.08 0.00 0.00 0.00 0.00 36.38 31.65 2ipa s VAL 79 CO -0.01 -1.06 1.26 -0.89 0.00 0.00 0.00 175.10 174.40 2ipa s THR 80 N 3.57 3.38 -0.25 3.92 2.01 -0.51 -1.21 115.64 126.56 2ipa s THR 80 Ca 0.25 1.14 0.17 0.00 0.31 0.00 0.00 61.69 63.56 2ipa s THR 80 Cb -0.15 -3.73 0.48 0.00 0.01 0.00 0.00 72.50 69.12 2ipa s THR 80 CO 0.16 0.17 1.15 -0.11 -0.69 0.00 0.00 174.62 175.30 2ipa n LEU 81 N 2.62 2.69 0.00 4.42 7.94 -0.80 -0.94 117.00 132.93 2ipa n LEU 81 Ca 0.05 -3.56 0.00 0.00 -1.11 0.00 0.00 56.01 51.40 2ipa n LEU 81 Cb 0.44 0.13 0.00 0.00 0.53 0.00 0.00 43.42 44.52 2ipa n LEU 81 CO 0.57 1.37 0.00 -1.54 -1.11 0.00 0.00 177.39 176.68 2ipa n SER 82 N -0.58 0.00 0.00 1.96 3.41 -0.98 -4.59 113.62 112.83 2ipa n SER 82 Ca 0.20 0.00 0.00 0.00 -0.26 0.00 0.00 58.87 58.81 2ipa n SER 82 Cb 0.88 0.00 0.00 0.00 -0.26 0.00 0.00 64.21 64.83 2ipa n SER 82 CO 0.00 0.00 0.00 0.61 -0.16 0.00 0.00 175.04 175.49 2ipa n GLY 83 N -1.05 0.53 3.74 5.00 0.00 -1.20 -2.72 105.19 109.48 2ipa n GLY 83 Ca 0.00 -0.05 -0.41 0.00 0.00 0.00 0.00 46.02 45.57 2ipa n GLY 83 CO 0.00 0.00 0.00 -0.35 0.00 0.00 0.00 173.32 172.97 2ipa s ASP 84 N -2.04 7.38 0.36 1.61 2.15 -1.26 -4.95 116.67 119.91 2ipa s ASP 84 Ca 0.00 2.06 0.27 0.00 0.43 0.00 0.00 52.55 55.31 2ipa s ASP 84 Cb 0.00 -2.61 0.96 0.00 -0.30 0.00 0.00 42.92 40.97 2ipa s ASP 84 CO 0.00 -0.11 1.79 0.00 -0.17 0.00 0.00 175.17 176.68 2ipa h ALA 85 N 4.72 1.00 0.00 3.66 0.00 -2.03 -3.25 119.26 123.36 2ipa h ALA 85 Ca -0.45 0.00 0.00 0.00 0.00 0.00 0.00 54.91 54.46 2ipa h ALA 85 Cb 1.21 0.00 0.00 0.00 0.00 0.00 0.00 17.79 19.00 2ipa h ALA 85 CO 0.70 0.00 0.00 0.00 0.00 0.00 0.00 179.25 179.95 2ipa n ALA 86 N -1.92 2.08 1.37 0.00 0.00 -1.26 -4.07 120.51 116.71 2ipa n ALA 86 Ca 0.03 -0.03 0.08 0.00 0.00 0.00 0.00 53.44 53.51 2ipa n ALA 86 Cb 0.34 -1.41 0.45 0.00 0.00 0.00 0.00 19.45 18.83 2ipa n ALA 86 CO 0.00 0.00 0.00 -3.47 0.00 0.00 0.00 177.50 174.03 2ipa n ASP 87 N -1.87 0.00 0.00 0.00 2.03 -1.23 -4.76 116.55 110.73 2ipa n ASP 87 Ca 0.05 -0.90 0.00 0.00 0.52 0.00 0.00 54.79 54.46 2ipa n ASP 87 Cb 0.32 0.00 0.00 0.00 -0.72 0.00 0.00 41.12 40.72 2ipa n ASP 87 CO 0.00 0.00 0.00 0.29 -1.92 0.00 0.00 177.20 175.57 2ipa n LYS 88 N -0.84 0.00 -3.85 -0.67 5.02 -1.26 -3.64 118.16 112.92 2ipa n LYS 88 Ca 0.11 0.00 -0.26 0.00 -2.02 0.00 0.00 58.31 56.14 2ipa n LYS 88 Cb 0.05 -1.63 -0.03 0.00 -0.02 0.00 0.00 35.03 33.40 2ipa n LYS 88 CO 0.00 0.00 0.00 0.00 -0.52 0.00 0.00 177.40 176.88 2ipa n PRO 90 N -3.59 1.22 -0.09 0.00 -0.04 -1.26 -4.91 135.00 126.32 2ipa n PRO 90 Ca -0.15 0.43 0.11 0.00 -0.04 0.00 0.00 63.50 63.84 2ipa n PRO 90 Cb 0.43 -1.80 0.35 0.00 -0.04 0.00 0.00 33.50 32.44 2ipa n PRO 90 CO 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 175.50 175.46 2ipa n MET 91 N 0.65 1.84 -3.20 0.54 0.00 -1.26 -5.02 117.12 110.68 2ipa n MET 91 Ca 0.10 -1.27 -0.13 0.00 0.00 0.00 0.00 57.70 56.41 2ipa n MET 91 Cb 0.33 -1.41 0.01 0.00 0.00 0.00 0.00 33.22 32.15 2ipa n MET 91 CO 0.00 0.00 0.00 0.25 0.00 0.00 0.00 175.97 176.22 2ipa n THR 92 N 0.50 -4.61 -1.66 3.17 -2.24 -1.26 -4.81 114.28 103.36 2ipa n THR 92 Ca 0.16 0.58 -0.41 0.00 -2.27 0.00 0.00 64.05 62.12 2ipa n THR 92 Cb 0.37 -4.02 0.01 0.00 -2.10 0.00 0.00 70.33 64.59 2ipa n THR 92 CO 0.00 0.00 0.00 -0.81 -0.57 0.00 0.00 175.07 173.69 2ipa n PRO 93 N 0.65 1.67 0.00 -0.78 -0.04 -1.26 -4.79 135.00 130.45 2ipa n PRO 93 Ca -0.02 0.60 0.01 0.00 -0.04 0.00 0.00 63.50 64.05 2ipa n PRO 93 Cb 0.49 -2.24 0.04 0.00 -0.04 0.00 0.00 33.50 31.75 2ipa n PRO 93 CO 0.00 0.00 0.00 -0.35 -0.04 0.00 0.00 175.50 175.11 2ipa n PRO 94 N 0.06 0.07 0.00 0.54 -0.04 -1.26 -2.71 135.00 131.66 2ipa n PRO 94 Ca 0.08 0.00 0.07 0.00 -0.04 0.00 0.00 63.50 63.61 2ipa n PRO 94 Cb 0.39 -1.28 0.35 0.00 -0.04 0.00 0.00 33.50 32.93 2ipa n PRO 94 CO 0.00 0.00 0.00 0.72 -0.04 0.00 0.00 175.50 176.18 2ipa n HIS 95 N -0.78 0.00 -4.11 0.54 8.25 -1.26 -4.83 115.22 113.03 2ipa n HIS 95 Ca 0.01 0.00 -0.15 0.00 -0.26 0.00 0.00 57.72 57.32 2ipa n HIS 95 Cb 0.00 -0.27 -0.12 0.00 1.12 0.00 0.00 29.99 30.72 2ipa n HIS 95 CO 0.00 0.00 0.00 0.08 0.64 0.00 0.00 176.34 177.06 2ipa s VAL 96 N -2.54 0.67 0.48 1.59 1.01 -1.10 -4.87 120.40 115.64 2ipa s VAL 96 Ca 0.13 -1.02 -0.10 0.00 0.00 0.00 0.00 61.98 61.00 2ipa s VAL 96 Cb 0.09 -0.69 -0.05 0.00 0.00 0.00 0.00 36.38 35.73 2ipa s VAL 96 CO 0.21 -0.27 0.85 -0.75 0.00 0.00 0.00 175.10 175.14 2ipa s LYS 97 N -1.41 3.70 -0.00 2.72 2.36 -0.55 -4.96 119.74 121.60 2ipa s LYS 97 Ca -0.06 0.50 -0.06 0.00 -2.55 0.00 0.00 55.97 53.79 2ipa s LYS 97 Cb -0.09 -2.30 0.00 0.00 -1.05 0.00 0.00 37.83 34.39 2ipa s LYS 97 CO 0.01 -0.21 0.12 0.50 1.55 0.00 0.00 175.35 177.32 2ipa s ARG 98 N -4.38 0.42 -0.00 4.03 3.52 -1.26 -1.17 118.95 120.10 2ipa s ARG 98 Ca 0.52 -0.34 -0.18 0.00 -0.13 0.00 0.00 55.73 55.59 2ipa s ARG 98 Cb -0.10 0.17 0.03 0.00 -1.56 0.00 0.00 34.95 33.49 2ipa s ARG 98 CO 0.39 -0.09 0.40 -2.00 -0.81 0.00 0.00 175.30 173.19 2ipa s GLU 99 N -1.19 0.81 -0.21 5.12 2.12 -0.78 -4.95 118.70 119.63 2ipa s GLU 99 Ca -0.13 -0.18 -0.13 0.00 0.36 0.00 0.00 54.97 54.89 2ipa s GLU 99 Cb -0.07 0.36 -0.04 0.00 0.26 0.00 0.00 34.13 34.64 2ipa s GLU 99 CO 0.01 -0.25 0.28 -1.01 -0.54 0.00 0.00 175.26 173.75 2ipa s HIS 100 N -1.68 3.37 -0.19 5.30 3.76 -1.26 -1.42 115.29 123.17 2ipa s HIS 100 Ca -0.10 0.46 0.02 0.00 -0.15 0.00 0.00 55.06 55.28 2ipa s HIS 100 Cb -0.03 -2.38 0.00 0.00 1.11 0.00 0.00 32.58 31.28 2ipa s HIS 100 CO 0.03 0.08 0.41 0.91 -0.85 0.00 0.00 174.74 175.32 2ipa n TRP 101 N 4.19 0.00 -4.40 1.40 8.01 -0.12 -4.93 117.44 121.59 2ipa n TRP 101 Ca -0.12 0.00 -0.19 0.00 -1.31 0.00 0.00 57.50 55.88 2ipa n TRP 101 Cb 0.52 0.00 -0.14 0.00 -2.01 0.00 0.00 31.31 29.67 2ipa n TRP 101 CO 0.00 0.00 0.00 0.20 -1.01 0.00 0.00 177.69 176.88 2ipa s GLY 102 N -0.47 0.59 0.00 6.99 0.00 -1.09 -4.84 107.32 108.49 2ipa s GLY 102 Ca 0.02 -0.57 0.00 0.00 0.00 0.00 0.00 44.72 44.17 2ipa s GLY 102 CO 0.04 -0.51 0.49 0.69 0.00 0.00 0.00 173.10 173.81 2ipa n PHE 103 N 2.50 0.00 -3.75 1.90 3.72 -1.18 -2.32 117.46 118.33 2ipa n PHE 103 Ca -0.15 0.00 -0.10 0.00 -0.05 0.00 0.00 57.45 57.15 2ipa n PHE 103 Cb 0.56 0.03 -0.04 0.00 -0.94 0.00 0.00 39.48 39.09 2ipa n PHE 103 CO 0.00 0.00 0.00 0.34 -0.05 0.00 0.00 176.76 177.05 2ipa s ASP 104 N -0.18 -0.22 -0.22 4.37 2.15 -1.10 -4.88 116.67 116.59 2ipa s ASP 104 Ca 0.00 -0.50 -0.03 0.00 0.43 0.00 0.00 52.55 52.44 2ipa s ASP 104 Cb 0.00 0.54 0.11 0.00 -0.30 0.00 0.00 42.92 43.27 2ipa s ASP 104 CO 0.00 -1.00 0.28 -0.62 -0.17 0.00 0.00 175.17 173.66 2ipa s ASP 105 N -2.87 0.97 0.49 -0.34 2.15 -1.26 -4.46 116.67 111.35 2ipa s ASP 105 Ca 0.09 -0.07 0.28 0.00 0.43 0.00 0.00 52.55 53.28 2ipa s ASP 105 Cb 0.00 0.65 1.02 0.00 -0.30 0.00 0.00 42.92 44.29 2ipa s ASP 105 CO -0.04 -0.32 1.86 1.55 -0.17 0.00 0.00 175.17 178.05 2ipa h PRO 106 N 8.26 0.00 0.00 4.34 0.13 -1.93 -2.33 132.00 140.47 2ipa h PRO 106 Ca -0.18 0.00 0.00 0.00 -0.87 0.00 0.00 66.00 64.95 2ipa h PRO 106 Cb 1.15 0.00 0.00 0.00 0.13 0.00 0.00 31.00 32.28 2ipa h PRO 106 CO 0.28 0.10 0.00 0.00 -0.23 0.00 0.00 178.00 178.15 2ipa n ALA 107 N -2.15 1.75 -0.59 -0.56 0.00 -1.26 -2.05 120.51 115.64 2ipa n ALA 107 Ca 0.01 -0.03 0.03 0.00 0.00 0.00 0.00 53.44 53.45 2ipa n ALA 107 Cb 0.40 -1.08 0.04 0.00 0.00 0.00 0.00 19.45 18.81 2ipa n ALA 107 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 177.50 178.04 2ipa n ARG 108 N -0.86 1.90 -1.44 0.00 5.12 -0.88 -5.08 116.66 115.43 2ipa n ARG 108 Ca 0.04 -1.69 -0.40 0.00 -1.93 0.00 0.00 57.85 53.87 2ipa n ARG 108 Cb 0.02 -1.06 0.02 0.00 -1.16 0.00 0.00 32.46 30.27 2ipa n ARG 108 CO 0.00 0.00 0.00 0.00 -1.93 0.00 0.00 177.63 175.70 2ipa n ALA 109 N -0.70 -1.52 -0.14 7.54 0.00 -0.87 -4.88 120.51 119.94 2ipa n ALA 109 Ca 0.05 0.06 -0.05 0.00 0.00 0.00 0.00 53.44 53.50 2ipa n ALA 109 Cb 0.43 -1.75 0.04 0.00 0.00 0.00 0.00 19.45 18.17 2ipa n ALA 109 CO 0.00 0.00 0.00 0.37 0.00 0.00 0.00 177.50 177.87 2ipa h GLN 110 N 0.47 0.33 0.00 0.00 5.75 -1.92 -3.47 115.11 116.26 2ipa h GLN 110 Ca -0.43 -0.02 0.00 0.00 -0.15 0.00 0.00 58.65 58.05 2ipa h GLN 110 Cb 1.40 -0.07 0.00 0.00 1.07 0.00 0.00 27.48 29.88 2ipa h GLN 110 CO 0.48 0.22 0.00 0.41 -2.65 0.00 0.00 178.83 177.29 2ipa n GLY 111 N -1.24 1.21 3.76 2.39 0.00 -1.26 -5.03 105.19 105.02 2ipa n GLY 111 Ca 0.03 0.00 -0.32 0.00 0.00 0.00 0.00 46.02 45.74 2ipa n GLY 111 CO 0.00 0.00 0.00 -0.51 0.00 0.00 0.00 173.32 172.81 2ipa s THR 112 N -0.69 3.23 0.32 2.61 -4.23 -1.26 -4.75 115.64 110.86 2ipa s THR 112 Ca 0.00 0.45 0.00 0.00 -1.18 0.00 0.00 61.69 60.96 2ipa s THR 112 Cb 0.00 -2.93 0.27 0.00 1.34 0.00 0.00 72.50 71.18 2ipa s THR 112 CO 0.00 -0.47 1.97 -0.33 -0.54 0.00 0.00 174.62 175.25 2ipa h GLU 113 N -0.82 0.98 -0.10 3.99 5.08 -2.00 0.58 114.58 122.30 2ipa h GLU 113 Ca -0.44 -0.06 -0.15 0.00 -1.00 0.00 0.00 59.36 57.70 2ipa h GLU 113 Cb 1.24 -0.22 0.01 0.00 0.50 0.00 0.00 28.75 30.27 2ipa h GLU 113 CO 0.52 0.65 -0.54 1.05 -1.00 0.00 0.00 179.01 179.69 2ipa h GLU 114 N 1.01 0.54 0.00 2.33 4.11 -1.99 -3.01 114.58 117.57 2ipa h GLU 114 Ca 0.29 -0.45 -0.14 0.00 0.07 0.00 0.00 59.36 59.14 2ipa h GLU 114 Cb -0.06 0.10 -0.02 0.00 0.50 0.00 0.00 28.75 29.27 2ipa h GLU 114 CO -0.07 1.08 -0.66 0.93 0.07 0.00 0.00 179.01 180.35 2ipa h GLU 115 N 0.14 0.00 0.94 1.06 4.39 -1.60 0.22 114.58 119.73 2ipa h GLU 115 Ca -0.04 0.00 -0.05 0.00 0.34 0.00 0.00 59.36 59.62 2ipa h GLU 115 Cb 1.19 0.00 0.01 0.00 -0.10 0.00 0.00 28.75 29.84 2ipa h GLU 115 CO 0.11 0.66 -0.45 0.87 -1.16 0.00 0.00 179.01 179.04 2ipa h LYS 116 N 0.00 -1.21 -0.92 2.33 1.57 -1.03 -0.18 116.57 117.12 2ipa h LYS 116 Ca -0.01 0.08 -0.00 0.00 -1.87 0.00 0.00 60.65 58.85 2ipa h LYS 116 Cb 1.26 0.28 -0.04 0.00 0.08 0.00 0.00 32.23 33.80 2ipa h LYS 116 CO 0.09 -0.81 0.56 2.35 -0.57 0.00 0.00 179.45 181.07 2ipa h TRP 117 N -1.28 1.22 -0.54 -1.35 2.91 -1.37 -1.92 115.95 113.61 2ipa h TRP 117 Ca -0.13 -0.00 -0.01 0.00 1.13 0.00 0.00 58.89 59.88 2ipa h TRP 117 Cb 0.97 -0.40 -0.03 0.00 -0.51 0.00 0.00 29.16 29.19 2ipa h TRP 117 CO -0.00 0.81 0.31 0.00 -1.03 0.00 0.00 178.44 178.52 2ipa h ALA 118 N 1.34 0.69 -0.28 2.65 0.00 -0.49 0.12 119.26 123.29 2ipa h ALA 118 Ca 0.33 -0.08 -0.02 0.00 0.00 0.00 0.00 54.91 55.14 2ipa h ALA 118 Cb -0.06 -0.22 -0.01 0.00 0.00 0.00 0.00 17.79 17.50 2ipa h ALA 118 CO -0.06 0.20 0.10 0.74 0.00 0.00 0.00 179.25 180.23 2ipa h PHE 119 N 0.73 0.43 -0.32 0.00 -1.00 -0.61 -0.67 116.94 115.49 2ipa h PHE 119 Ca 0.19 -0.04 -0.01 0.00 2.81 0.00 0.00 57.97 60.92 2ipa h PHE 119 Cb 0.02 -0.13 -0.01 0.00 3.61 0.00 0.00 35.95 39.44 2ipa h PHE 119 CO -0.02 0.45 0.14 0.74 -1.61 0.00 0.00 178.31 178.01 2ipa h PHE 120 N 0.30 0.47 -0.27 -0.55 0.04 -0.92 -1.93 116.94 114.08 2ipa h PHE 120 Ca 0.09 -0.03 -0.02 0.00 2.80 0.00 0.00 57.97 60.81 2ipa h PHE 120 Cb 0.20 -0.14 -0.01 0.00 2.20 0.00 0.00 35.95 38.20 2ipa h PHE 120 CO -0.00 0.43 0.08 0.37 -0.60 0.00 0.00 178.31 178.59 2ipa h GLN 121 N 0.37 0.42 -0.10 1.51 4.15 -0.69 -0.12 115.11 120.66 2ipa h GLN 121 Ca 0.11 -0.09 0.01 0.00 0.77 0.00 0.00 58.65 59.45 2ipa h GLN 121 Cb 0.15 -0.06 -0.01 0.00 0.21 0.00 0.00 27.48 27.77 2ipa h GLN 121 CO -0.01 0.50 0.01 -0.09 -1.93 0.00 0.00 178.83 177.30 2ipa h ARG 122 N 0.27 0.04 -0.38 1.69 2.43 -1.03 -1.61 114.38 115.79 2ipa h ARG 122 Ca 0.09 -0.00 -0.09 0.00 -0.81 0.00 0.00 59.98 59.16 2ipa h ARG 122 Cb 0.25 -0.01 -0.01 0.00 -0.42 0.00 0.00 29.97 29.78 2ipa h ARG 122 CO -0.00 0.03 -0.12 0.28 -1.51 0.00 0.00 179.97 178.65 2ipa h VAL 123 N 0.04 1.28 -0.45 0.20 2.07 -1.17 -2.16 116.25 116.06 2ipa h VAL 123 Ca 0.04 -1.21 -0.08 0.00 0.82 0.00 0.00 66.70 66.27 2ipa h VAL 123 Cb 0.05 1.26 -0.02 0.00 -1.52 0.00 0.00 31.29 31.06 2ipa h VAL 123 CO -0.07 0.40 -0.05 0.08 0.02 0.00 0.00 177.57 177.95 2ipa h ARG 124 N 0.56 0.78 -0.35 1.57 -0.00 -0.89 0.34 114.38 116.40 2ipa h ARG 124 Ca 0.09 -0.23 -0.00 0.00 -0.00 0.00 0.00 59.98 59.84 2ipa h ARG 124 Cb 0.64 -0.08 -0.02 0.00 -0.00 0.00 0.00 29.97 30.52 2ipa h ARG 124 CO 0.04 0.82 0.21 0.22 -0.00 0.00 0.00 179.97 181.26 2ipa h ASP 125 N 0.72 0.42 0.06 0.08 3.58 -1.18 -0.59 116.42 119.50 2ipa h ASP 125 Ca 0.13 -0.05 -0.00 0.00 0.42 0.00 0.00 57.03 57.53 2ipa h ASP 125 Cb 0.51 -0.11 0.00 0.00 1.72 0.00 0.00 39.33 41.46 2ipa h ASP 125 CO 0.03 0.35 -0.03 -0.08 -2.88 0.00 0.00 179.24 176.63 2ipa h GLU 126 N 0.45 -0.08 -0.08 0.28 4.81 -1.00 -2.43 114.58 116.53 2ipa h GLU 126 Ca 0.12 0.01 0.01 0.00 -0.13 0.00 0.00 59.36 59.37 2ipa h GLU 126 Cb 0.01 0.02 -0.01 0.00 0.63 0.00 0.00 28.75 29.39 2ipa h GLU 126 CO -0.02 0.21 -0.01 0.82 -0.73 0.00 0.00 179.01 179.28 2ipa h ILE 127 N -0.38 0.94 -0.57 2.32 2.04 -0.92 -2.05 117.51 118.89 2ipa h ILE 127 Ca -0.01 -0.01 -0.08 0.00 1.00 0.00 0.00 64.86 65.77 2ipa h ILE 127 Cb 0.34 0.92 -0.02 0.00 -0.74 0.00 0.00 36.82 37.31 2ipa h ILE 127 CO 0.01 0.00 0.06 1.23 0.00 0.00 0.00 178.15 179.45 2ipa h GLY 128 N 0.02 1.05 0.98 5.37 0.00 -1.12 0.20 103.07 109.57 2ipa h GLY 128 Ca 0.04 -0.73 -0.00 0.00 0.00 0.00 0.00 47.33 46.64 2ipa h GLY 128 CO -0.07 0.67 0.23 3.43 0.00 0.00 0.00 176.54 180.80 2ipa h ASN 129 N 0.86 0.47 -0.65 0.19 2.35 -1.31 0.39 115.58 117.88 2ipa h ASN 129 Ca 0.17 -0.06 -0.08 0.00 -0.55 0.00 0.00 56.30 55.77 2ipa h ASN 129 Cb 0.47 -0.12 -0.03 0.00 0.05 0.00 0.00 38.32 38.69 2ipa h ASN 129 CO 0.02 0.40 0.08 -0.09 -1.65 0.00 0.00 177.43 176.18 2ipa h ARG 130 N 0.51 1.10 -0.13 0.81 9.65 -1.06 -1.07 114.38 124.19 2ipa h ARG 130 Ca 0.14 -0.31 -0.13 0.00 -1.10 0.00 0.00 59.98 58.58 2ipa h ARG 130 Cb 0.02 -0.12 -0.01 0.00 -1.39 0.00 0.00 29.97 28.46 2ipa h ARG 130 CO -0.03 1.02 -0.49 -0.07 2.80 0.00 0.00 179.97 183.21 2ipa h LEU 131 N 1.02 0.37 -0.47 3.80 -0.00 -0.68 0.22 115.31 119.58 2ipa h LEU 131 Ca 0.20 -0.18 -0.07 0.00 -0.00 0.00 0.00 57.88 57.83 2ipa h LEU 131 Cb 0.47 -0.11 -0.02 0.00 -0.00 0.00 0.00 40.66 41.01 2ipa h LEU 131 CO 0.02 0.81 0.04 0.50 -0.00 0.00 0.00 178.44 179.80 2ipa h LYS 132 N 0.27 0.80 -0.84 1.13 3.64 -0.69 -2.12 116.57 118.77 2ipa h LYS 132 Ca 0.01 -0.24 -0.00 0.00 -1.27 0.00 0.00 60.65 59.15 2ipa h LYS 132 Cb 0.97 -0.08 -0.04 0.00 -0.41 0.00 0.00 32.23 32.66 2ipa h LYS 132 CO 0.08 0.83 0.50 0.93 -2.27 0.00 0.00 179.45 179.53 2ipa h GLU 133 N 0.66 1.13 -0.86 1.90 5.08 -0.91 -2.52 114.58 119.06 2ipa h GLU 133 Ca 0.14 -0.10 0.04 0.00 -1.00 0.00 0.00 59.36 58.43 2ipa h GLU 133 Cb 0.45 -0.24 -0.05 0.00 0.50 0.00 0.00 28.75 29.41 2ipa h GLU 133 CO 0.02 0.79 0.56 0.35 -1.00 0.00 0.00 179.01 179.73 2ipa h PHE 134 N 1.15 1.03 -0.50 4.33 3.57 -0.38 0.36 116.94 126.50 2ipa h PHE 134 Ca 0.30 0.03 0.02 0.00 3.53 0.00 0.00 57.97 61.85 2ipa h PHE 134 Cb -0.05 -0.34 -0.03 0.00 2.79 0.00 0.00 35.95 38.32 2ipa h PHE 134 CO 0.00 0.60 0.33 0.00 -2.23 0.00 0.00 178.31 177.01 2ipa h ALA 135 N 1.50 1.73 0.06 2.41 0.00 -0.97 0.75 119.26 124.75 2ipa h ALA 135 Ca 0.34 -0.03 -0.19 0.00 0.00 0.00 0.00 54.91 55.04 2ipa h ALA 135 Cb 0.03 -0.17 -0.01 0.00 0.00 0.00 0.00 17.79 17.65 2ipa h ALA 135 CO -0.10 0.22 -0.96 0.93 0.00 0.00 0.00 179.25 179.34 2ipa h GLU 136 N 0.60 0.14 0.00 0.00 5.08 -0.84 -3.39 114.58 116.16 2ipa h GLU 136 Ca 0.20 -0.23 -0.19 0.00 -1.00 0.00 0.00 59.36 58.14 2ipa h GLU 136 Cb 0.06 0.09 -0.03 0.00 0.50 0.00 0.00 28.75 29.36 2ipa h GLU 136 CO -0.05 1.11 -1.07 1.79 -1.00 0.00 0.00 179.01 179.79 2ipa h THR 137 N -0.64 1.05 -2.39 1.13 1.35 -0.36 -3.47 112.91 109.58 2ipa h THR 137 Ca -0.22 -2.64 -0.35 0.00 -0.55 0.00 0.00 66.41 62.65 2ipa h THR 137 Cb 1.46 2.47 -0.07 0.00 -1.73 0.00 0.00 68.15 70.27 2ipa h THR 137 CO -0.01 0.60 -0.40 0.61 -0.25 0.00 0.00 175.52 176.07 2ipa n GLY 138 N 1.36 0.45 1.34 5.82 0.00 0.25 -5.05 105.19 109.36 2ipa n GLY 138 Ca -0.05 0.00 0.00 0.00 0.00 0.00 0.00 46.02 45.97 2ipa n GLY 138 CO 0.00 0.00 0.00 1.17 0.00 0.00 0.00 173.32 174.49