#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3i1r n LYS 3 N 0.00 0.00 0.03 -0.67 2.85 -1.26 -4.91 118.16 114.19 3i1r n LYS 3 Ca 0.00 0.00 -0.13 0.00 -1.05 0.00 0.00 58.31 57.13 3i1r n LYS 3 Cb 0.00 0.00 -0.09 0.00 -0.65 0.00 0.00 35.03 34.29 3i1r n LYS 3 CO 0.00 0.00 0.00 -0.22 -0.05 0.00 0.00 177.40 177.13 3i1r h LYS 4 N 0.00 -0.10 -0.34 -1.58 1.63 -2.05 -2.56 116.57 111.56 3i1r h LYS 4 Ca 0.00 0.01 0.07 0.00 -0.85 0.00 0.00 60.65 59.88 3i1r h LYS 4 Cb 0.00 0.02 -0.09 0.00 -0.60 0.00 0.00 32.23 31.57 3i1r h LYS 4 CO 0.00 0.36 -0.36 0.77 -3.45 0.00 0.00 179.45 176.77 3i1r h SER 5 N -0.62 -1.18 -0.94 4.20 0.02 -2.00 -0.52 113.55 112.51 3i1r h SER 5 Ca -0.01 0.19 0.13 0.00 -0.84 0.00 0.00 61.79 61.26 3i1r h SER 5 Cb 0.51 0.53 -0.08 0.00 0.14 0.00 0.00 62.40 63.50 3i1r h SER 5 CO 0.02 -0.35 0.60 0.00 -1.14 0.00 0.00 176.83 175.96 3i1r h ALA 6 N 0.58 1.69 -0.37 3.77 0.00 -1.92 0.16 119.26 123.16 3i1r h ALA 6 Ca 0.15 0.02 -0.10 0.00 0.00 0.00 0.00 54.91 54.97 3i1r h ALA 6 Cb 0.56 -0.16 -0.02 0.00 0.00 0.00 0.00 17.79 18.17 3i1r h ALA 6 CO -0.51 0.07 -0.19 -0.09 0.00 0.00 0.00 179.25 178.53 3i1r h ARG 7 N 0.83 0.70 0.01 0.00 2.43 -0.70 -2.47 114.38 115.18 3i1r h ARG 7 Ca 0.47 -0.26 -0.00 0.00 -0.81 0.00 0.00 59.98 59.38 3i1r h ARG 7 Cb 0.61 -0.04 0.00 0.00 -0.42 0.00 0.00 29.97 30.12 3i1r h ARG 7 CO -0.23 0.84 -0.00 0.82 -1.51 0.00 0.00 179.97 179.88 3i1r h ILE 8 N 0.62 1.39 0.00 1.20 2.04 0.47 -2.37 117.51 120.85 3i1r h ILE 8 Ca 0.09 -1.22 0.00 0.00 1.00 0.00 0.00 64.86 64.73 3i1r h ILE 8 Cb 0.66 2.22 0.00 0.00 -0.74 0.00 0.00 36.82 38.96 3i1r h ILE 8 CO 0.05 0.31 0.00 0.08 0.00 0.00 0.00 178.15 178.59 3i1r h ARG 9 N -0.54 0.00 0.00 2.37 -0.00 -1.29 0.44 114.38 115.36 3i1r h ARG 9 Ca -0.00 0.00 -0.10 0.00 -0.00 0.00 0.00 59.98 59.88 3i1r h ARG 9 Cb 0.53 0.00 -0.01 0.00 -0.00 0.00 0.00 29.97 30.48 3i1r h ARG 9 CO 0.00 0.00 -0.49 -0.09 -0.00 0.00 0.00 179.97 179.39 3i1r h ARG 10 N 0.00 0.00 -0.02 0.08 2.43 -0.94 -3.23 114.38 112.70 3i1r h ARG 10 Ca 0.00 0.00 0.00 0.00 -0.81 0.00 0.00 59.98 59.17 3i1r h ARG 10 Cb 0.21 0.00 0.00 0.00 -0.42 0.00 0.00 29.97 29.76 3i1r h ARG 10 CO 0.00 0.49 -0.01 0.00 -1.51 0.00 0.00 179.97 178.94 3i1r n ALA 11 N -2.27 2.50 -0.04 2.80 0.00 0.14 -4.65 120.51 118.98 3i1r n ALA 11 Ca 0.01 -0.61 -0.12 0.00 0.00 0.00 0.00 53.44 52.72 3i1r n ALA 11 Cb 0.64 -0.50 -0.06 0.00 0.00 0.00 0.00 19.45 19.53 3i1r n ALA 11 CO 0.00 0.00 0.00 1.15 0.00 0.00 0.00 177.50 178.65 3i1r h THR 12 N 2.85 1.25 -0.39 0.00 2.02 -1.11 -2.79 112.91 114.74 3i1r h THR 12 Ca 0.00 -0.81 -0.02 0.00 0.77 0.00 0.00 66.41 66.35 3i1r h THR 12 Cb 0.61 1.52 -0.02 0.00 -1.74 0.00 0.00 68.15 68.52 3i1r h THR 12 CO 0.00 0.24 0.15 -0.09 0.37 0.00 0.00 175.52 176.18 3i1r h ARG 13 N -0.02 0.58 -0.76 6.66 2.43 -1.82 -2.57 114.38 118.88 3i1r h ARG 13 Ca 0.04 -0.11 0.06 0.00 -0.81 0.00 0.00 59.98 59.15 3i1r h ARG 13 Cb 0.36 -0.09 -0.06 0.00 -0.42 0.00 0.00 29.97 29.76 3i1r h ARG 13 CO 0.01 0.56 0.46 0.00 -1.51 0.00 0.00 179.97 179.49 3i1r h ALA 14 N 0.99 1.03 -0.11 2.80 0.00 -1.85 -1.46 119.26 120.66 3i1r h ALA 14 Ca 0.13 -0.00 -0.07 0.00 0.00 0.00 0.00 54.91 54.97 3i1r h ALA 14 Cb 0.20 -0.19 -0.01 0.00 0.00 0.00 0.00 17.79 17.79 3i1r h ALA 14 CO -0.01 0.18 -0.25 0.00 0.00 0.00 0.00 179.25 179.18 3i1r h ARG 15 N 0.85 0.20 0.02 0.00 3.08 -1.26 -2.26 114.38 115.02 3i1r h ARG 15 Ca 0.33 -0.06 -0.03 0.00 0.07 0.00 0.00 59.98 60.28 3i1r h ARG 15 Cb 0.15 -0.02 0.00 0.00 0.08 0.00 0.00 29.97 30.19 3i1r h ARG 15 CO -0.16 0.44 -0.15 -0.09 -1.07 0.00 0.00 179.97 178.94 3i1r h ARG 16 N 0.18 0.06 0.00 0.04 9.65 -0.92 0.43 114.38 123.82 3i1r h ARG 16 Ca 0.03 -0.10 0.00 0.00 -1.10 0.00 0.00 59.98 58.81 3i1r h ARG 16 Cb 0.55 0.03 0.00 0.00 -1.39 0.00 0.00 29.97 29.16 3i1r h ARG 16 CO 0.04 1.02 0.00 1.17 2.80 0.00 0.00 179.97 185.00 3i1r n LYS 17 N -4.53 0.16 -0.11 0.20 0.00 -0.64 -0.48 118.16 112.76 3i1r n LYS 17 Ca -0.11 0.08 -0.13 0.00 0.00 0.00 0.00 58.31 58.15 3i1r n LYS 17 Cb 0.53 -1.50 -0.14 0.00 0.00 0.00 0.00 35.03 33.92 3i1r n LYS 17 CO 0.00 0.00 0.00 -0.11 0.00 0.00 0.00 177.40 177.29 3i1r n LEU 18 N -1.10 1.32 -0.04 3.14 7.94 -0.85 -3.59 117.00 123.82 3i1r n LEU 18 Ca 0.04 -0.06 -0.14 0.00 -1.11 0.00 0.00 56.01 54.74 3i1r n LEU 18 Cb 0.03 -0.12 -0.09 0.00 0.53 0.00 0.00 43.42 43.77 3i1r n LEU 18 CO 0.04 0.68 0.54 -0.61 -1.11 0.00 0.00 177.39 176.93 3i1r h GLN 19 N 0.00 0.23 -0.57 1.96 4.15 0.88 -2.07 115.11 119.69 3i1r h GLN 19 Ca -0.55 -0.16 0.09 0.00 0.77 0.00 0.00 58.65 58.81 3i1r h GLN 19 Cb 2.06 0.02 -0.03 0.00 0.21 0.00 0.00 27.48 29.74 3i1r h GLN 19 CO -0.02 0.76 0.39 1.49 -1.93 0.00 0.00 178.83 179.51 3i1r h GLU 20 N -0.26 0.39 0.00 1.69 4.81 -1.00 0.78 114.58 121.00 3i1r h GLU 20 Ca -0.00 -0.02 0.00 0.00 -0.13 0.00 0.00 59.36 59.21 3i1r h GLU 20 Cb 0.76 -0.09 0.00 0.00 0.63 0.00 0.00 28.75 30.05 3i1r h GLU 20 CO 0.04 0.26 0.00 1.28 -0.73 0.00 0.00 179.01 179.85 3i1r n LEU 21 N -4.47 0.47 -2.91 1.64 4.77 -1.14 -5.00 117.00 110.37 3i1r n LEU 21 Ca 0.09 0.55 -0.01 0.00 -0.03 0.00 0.00 56.01 56.61 3i1r n LEU 21 Cb 0.35 -0.41 -0.01 0.00 -2.33 0.00 0.00 43.42 41.01 3i1r n LEU 21 CO 0.34 -0.15 -0.42 0.61 -1.33 0.00 0.00 177.39 176.44 3i1r n GLY 22 N 1.19 -2.32 3.44 -0.72 0.00 0.27 -5.04 105.19 102.01 3i1r n GLY 22 Ca 0.06 0.55 -0.15 0.00 0.00 0.00 0.00 46.02 46.47 3i1r n GLY 22 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 3i1r s ALA 23 N -0.84 -1.40 -0.10 4.61 0.00 -1.25 -5.05 121.76 117.73 3i1r s ALA 23 Ca -0.07 1.27 -0.29 0.00 0.00 0.00 0.00 51.96 52.87 3i1r s ALA 23 Cb 0.00 -0.45 -0.04 0.00 0.00 0.00 0.00 23.12 22.63 3i1r s ALA 23 CO 0.38 -0.30 1.58 0.95 0.00 0.00 0.00 175.76 178.37 3i1r s THR 24 N -0.47 3.73 0.08 0.00 -4.23 -1.26 -4.15 115.64 109.33 3i1r s THR 24 Ca -0.06 0.88 0.06 0.00 -1.18 0.00 0.00 61.69 61.38 3i1r s THR 24 Cb -0.03 -3.60 -0.04 0.00 1.34 0.00 0.00 72.50 70.18 3i1r s THR 24 CO 0.04 -0.11 -0.07 0.00 -0.54 0.00 0.00 174.62 173.94 3i1r s ARG 25 N 4.04 2.34 -0.46 3.99 1.70 -1.01 -2.43 118.95 127.12 3i1r s ARG 25 Ca 0.70 -0.90 -0.16 0.00 -0.47 0.00 0.00 55.73 54.90 3i1r s ARG 25 Cb -0.30 -2.41 0.06 0.00 -0.57 0.00 0.00 34.95 31.73 3i1r s ARG 25 CO 0.27 0.54 0.39 -1.17 -1.08 0.00 0.00 175.30 174.24 3i1r s LEU 26 N -2.03 5.42 -0.26 -1.89 2.96 -0.51 -0.10 118.68 122.27 3i1r s LEU 26 Ca 0.21 -1.16 -0.10 0.00 -0.22 0.00 0.00 54.13 52.86 3i1r s LEU 26 Cb -0.11 -2.20 -0.05 0.00 0.50 0.00 0.00 46.19 44.33 3i1r s LEU 26 CO 0.13 -0.61 0.16 -0.69 -1.32 0.00 0.00 176.35 174.03 3i1r s VAL 27 N 1.73 5.14 -0.07 1.68 1.01 0.54 -2.05 120.40 128.39 3i1r s VAL 27 Ca 0.05 0.11 -0.04 0.00 0.00 0.00 0.00 61.98 62.10 3i1r s VAL 27 Cb -0.22 -3.43 -0.04 0.00 0.00 0.00 0.00 36.38 32.69 3i1r s VAL 27 CO 0.08 0.29 0.12 0.54 0.00 0.00 0.00 175.10 176.14 3i1r s VAL 28 N 1.52 5.17 -0.00 2.92 0.11 -1.15 -0.43 120.40 128.54 3i1r s VAL 28 Ca 0.07 -0.06 0.04 0.00 -2.93 0.00 0.00 61.98 59.09 3i1r s VAL 28 Cb -0.15 -3.31 -0.01 0.00 -1.53 0.00 0.00 36.38 31.38 3i1r s VAL 28 CO 0.08 0.49 -0.12 -2.28 -3.33 0.00 0.00 175.10 169.94 3i1r s HIS 29 N -1.11 1.07 0.39 1.54 5.65 -0.32 -4.41 115.29 118.09 3i1r s HIS 29 Ca 0.19 -0.22 0.08 0.00 0.25 0.00 0.00 55.06 55.37 3i1r s HIS 29 Cb -0.12 -0.68 -0.06 0.00 -1.18 0.00 0.00 32.58 30.54 3i1r s HIS 29 CO 0.09 -0.01 0.09 0.50 -0.65 0.00 0.00 174.74 174.76 3i1r s ARG 30 N -0.36 2.12 -0.05 2.88 3.52 -1.26 0.01 118.95 125.82 3i1r s ARG 30 Ca 0.04 -1.86 -0.29 0.00 -0.13 0.00 0.00 55.73 53.49 3i1r s ARG 30 Cb -0.05 -1.90 0.10 0.00 -1.56 0.00 0.00 34.95 31.54 3i1r s ARG 30 CO -0.00 -0.01 0.87 -0.08 -0.81 0.00 0.00 175.30 175.26 3i1r s THR 31 N -2.59 0.00 0.36 4.11 -1.32 -0.62 -4.96 115.64 110.63 3i1r s THR 31 Ca 0.38 0.00 0.09 0.00 -1.21 0.00 0.00 61.69 60.95 3i1r s THR 31 Cb 0.04 -1.00 0.32 0.00 -1.51 0.00 0.00 72.50 70.35 3i1r s THR 31 CO 0.21 0.00 1.89 -0.65 -2.21 0.00 0.00 174.62 173.85 3i1r h PRO 32 N 2.35 0.65 0.00 7.08 0.11 -1.98 -3.22 132.00 136.99 3i1r h PRO 32 Ca -0.23 -0.04 -0.37 0.00 0.11 0.00 0.00 66.00 65.47 3i1r h PRO 32 Cb 1.20 -0.15 -0.07 0.00 0.11 0.00 0.00 31.00 32.10 3i1r h PRO 32 CO 0.33 0.43 -2.42 -2.13 -0.21 0.00 0.00 178.00 174.00 3i1r n ARG 33 N -4.54 0.69 -4.41 1.05 0.63 -1.26 -4.81 116.66 104.02 3i1r n ARG 33 Ca 0.16 0.08 -0.20 0.00 -0.92 0.00 0.00 57.85 56.97 3i1r n ARG 33 Cb 0.44 -1.51 -0.10 0.00 0.45 0.00 0.00 32.46 31.74 3i1r n ARG 33 CO 0.00 0.00 0.00 -1.01 -2.51 0.00 0.00 177.63 174.11 3i1r s HIS 34 N -2.50 1.83 -0.00 -0.14 3.76 -1.21 -3.10 115.29 113.92 3i1r s HIS 34 Ca -0.24 -0.94 0.01 0.00 -0.15 0.00 0.00 55.06 53.74 3i1r s HIS 34 Cb 0.08 -1.14 -0.00 0.00 1.11 0.00 0.00 32.58 32.63 3i1r s HIS 34 CO 0.69 -0.00 -0.03 -1.50 -0.85 0.00 0.00 174.74 173.04 3i1r s ILE 35 N -3.34 0.28 0.11 0.60 2.07 -1.26 -1.60 121.20 118.07 3i1r s ILE 35 Ca 0.34 -0.15 0.11 0.00 -1.41 0.00 0.00 60.65 59.54 3i1r s ILE 35 Cb 0.07 -0.24 -0.04 0.00 0.13 0.00 0.00 42.46 42.38 3i1r s ILE 35 CO 0.13 0.08 -0.27 -0.31 -1.91 0.00 0.00 174.94 172.67 3i1r s TYR 36 N -0.06 2.32 -0.07 3.50 4.12 0.10 -2.09 117.35 125.17 3i1r s TYR 36 Ca 0.01 -0.38 -0.03 0.00 0.02 0.00 0.00 57.07 56.69 3i1r s TYR 36 Cb -0.02 -1.29 0.04 0.00 -1.52 0.00 0.00 41.96 39.18 3i1r s TYR 36 CO -0.00 0.29 0.14 0.00 0.02 0.00 0.00 175.55 176.01 3i1r s ALA 37 N -1.01 -0.18 -0.01 3.71 0.00 -0.00 -1.17 121.76 123.10 3i1r s ALA 37 Ca 0.14 0.59 0.01 0.00 0.00 0.00 0.00 51.96 52.69 3i1r s ALA 37 Cb -0.10 -0.63 0.01 0.00 0.00 0.00 0.00 23.12 22.40 3i1r s ALA 37 CO 0.05 -0.36 -0.02 1.14 0.00 0.00 0.00 175.76 176.57 3i1r s GLN 38 N 1.74 0.30 -0.22 0.00 -2.07 0.43 -0.10 119.66 119.74 3i1r s GLN 38 Ca -0.03 -0.05 -0.18 0.00 -1.82 0.00 0.00 55.36 53.29 3i1r s GLN 38 Cb -0.12 -0.36 -0.03 0.00 -1.09 0.00 0.00 33.01 31.41 3i1r s GLN 38 CO -0.06 -0.01 0.50 0.08 -1.32 0.00 0.00 175.29 174.48 3i1r s VAL 39 N 0.36 5.11 -0.09 3.63 1.01 -0.13 0.20 120.40 130.50 3i1r s VAL 39 Ca -0.04 0.89 0.02 0.00 0.00 0.00 0.00 61.98 62.85 3i1r s VAL 39 Cb -0.06 -3.82 -0.02 0.00 0.00 0.00 0.00 36.38 32.48 3i1r s VAL 39 CO -0.01 0.16 -0.14 -0.63 0.00 0.00 0.00 175.10 174.48 3i1r s ILE 40 N 1.78 3.02 0.94 2.22 1.01 0.86 -2.11 121.20 128.92 3i1r s ILE 40 Ca 0.22 -0.70 -0.13 0.00 0.00 0.00 0.00 60.65 60.04 3i1r s ILE 40 Cb -0.15 -2.22 0.02 0.00 0.01 0.00 0.00 42.46 40.11 3i1r s ILE 40 CO 0.09 0.56 0.31 0.00 0.00 0.00 0.00 174.94 175.90 3i1r n ALA 41 N 2.96 -2.79 -0.19 9.38 0.00 -0.35 -2.42 120.51 127.10 3i1r n ALA 41 Ca -0.18 -0.60 0.04 0.00 0.00 0.00 0.00 53.44 52.71 3i1r n ALA 41 Cb 0.52 -1.75 0.31 0.00 0.00 0.00 0.00 19.45 18.54 3i1r n ALA 41 CO 0.00 0.00 0.00 -1.35 0.00 0.00 0.00 177.50 176.15 3i1r h PRO 42 N -1.46 0.83 -0.36 0.00 0.11 -1.89 -2.84 132.00 126.39 3i1r h PRO 42 Ca -0.44 -0.05 0.00 0.00 0.11 0.00 0.00 66.00 65.63 3i1r h PRO 42 Cb 1.29 -0.19 -0.02 0.00 0.11 0.00 0.00 31.00 32.19 3i1r h PRO 42 CO 0.34 0.55 0.24 -2.95 -0.21 0.00 0.00 178.00 175.96 3i1r h ASN 43 N 0.85 0.42 0.00 -2.05 7.08 -1.91 -3.45 115.58 116.52 3i1r h ASN 43 Ca 0.29 -0.01 0.00 0.00 -3.08 0.00 0.00 56.30 53.50 3i1r h ASN 43 Cb 0.09 -0.10 0.00 0.00 -2.08 0.00 0.00 38.32 36.23 3i1r h ASN 43 CO -0.09 0.31 0.00 0.61 -2.08 0.00 0.00 177.43 176.18 3i1r n GLY 44 N -1.47 0.38 0.51 9.14 0.00 -1.07 -4.94 105.19 107.73 3i1r n GLY 44 Ca 0.02 0.00 0.06 0.00 0.00 0.00 0.00 46.02 46.10 3i1r n GLY 44 CO 0.00 0.00 0.00 1.44 0.00 0.00 0.00 173.32 174.76 3i1r n SER 45 N 0.00 2.22 -3.71 1.61 7.64 -1.26 -4.97 113.62 115.14 3i1r n SER 45 Ca 0.00 -1.62 -0.13 0.00 1.01 0.00 0.00 58.87 58.14 3i1r n SER 45 Cb 0.00 -0.06 -0.13 0.00 -1.01 0.00 0.00 64.21 63.00 3i1r n SER 45 CO 0.00 0.00 0.00 -1.83 -3.01 0.00 0.00 175.04 170.20 3i1r s GLU 46 N -0.96 0.18 -0.09 1.43 -1.05 -1.26 -5.09 118.70 111.86 3i1r s GLU 46 Ca 0.16 0.59 -0.15 0.00 -0.15 0.00 0.00 54.97 55.42 3i1r s GLU 46 Cb 0.10 -0.10 -0.05 0.00 -0.44 0.00 0.00 34.13 33.64 3i1r s GLU 46 CO 0.15 -0.20 0.39 0.14 0.95 0.00 0.00 175.26 176.69 3i1r s VAL 47 N 1.61 5.17 -0.15 1.83 -7.23 -1.26 -1.21 120.40 119.16 3i1r s VAL 47 Ca -0.06 0.78 -0.18 0.00 -1.81 0.00 0.00 61.98 60.72 3i1r s VAL 47 Cb -0.11 -3.72 -0.15 0.00 0.56 0.00 0.00 36.38 32.96 3i1r s VAL 47 CO -0.08 0.44 0.33 -0.07 -0.31 0.00 0.00 175.10 175.41 3i1r h LEU 48 N 5.91 0.00 -8.66 1.32 3.38 -1.78 -3.47 115.31 112.01 3i1r h LEU 48 Ca -0.45 -0.51 -0.35 0.00 0.09 0.00 0.00 57.88 56.66 3i1r h LEU 48 Cb 1.19 0.00 -0.15 0.00 0.09 0.00 0.00 40.66 41.79 3i1r h LEU 48 CO 0.70 0.96 -0.72 -0.69 0.09 0.00 0.00 178.44 178.78 3i1r s VAL 49 N -2.09 1.24 -0.27 1.22 1.01 -1.22 -5.04 120.40 115.24 3i1r s VAL 49 Ca -0.16 -2.04 -0.27 0.00 0.00 0.00 0.00 61.98 59.51 3i1r s VAL 49 Cb 0.00 -1.83 0.17 0.00 0.00 0.00 0.00 36.38 34.73 3i1r s VAL 49 CO 0.44 -0.70 1.30 0.00 0.00 0.00 0.00 175.10 176.14 3i1r s ALA 50 N -3.16 -2.11 -0.11 5.51 0.00 -1.26 -0.95 121.76 119.68 3i1r s ALA 50 Ca 0.16 1.77 -0.15 0.00 0.00 0.00 0.00 51.96 53.74 3i1r s ALA 50 Cb 0.01 -1.50 0.04 0.00 0.00 0.00 0.00 23.12 21.67 3i1r s ALA 50 CO 0.01 -0.19 0.39 0.00 0.00 0.00 0.00 175.76 175.97 3i1r s ALA 51 N -0.47 -0.97 0.27 0.00 0.00 0.85 -4.88 121.76 116.57 3i1r s ALA 51 Ca 0.06 0.92 0.05 0.00 0.00 0.00 0.00 51.96 52.98 3i1r s ALA 51 Cb -0.03 -0.42 -0.02 0.00 0.00 0.00 0.00 23.12 22.65 3i1r s ALA 51 CO -0.09 -0.22 0.25 -1.13 0.00 0.00 0.00 175.76 174.58 3i1r n SER 52 N 2.33 -0.66 -0.42 0.00 3.41 -1.26 -0.82 113.62 116.20 3i1r n SER 52 Ca -0.16 -2.69 0.13 0.00 -0.26 0.00 0.00 58.87 55.89 3i1r n SER 52 Cb 0.57 1.46 0.36 0.00 -0.26 0.00 0.00 64.21 66.34 3i1r n SER 52 CO 0.00 0.00 0.00 0.35 -0.16 0.00 0.00 175.04 175.23 3i1r n THR 53 N -0.49 0.00 1.64 6.66 -2.24 -0.89 -3.73 114.28 115.23 3i1r n THR 53 Ca 0.05 -0.22 0.13 0.00 -2.27 0.00 0.00 64.05 61.75 3i1r n THR 53 Cb 0.48 0.63 0.61 0.00 -2.10 0.00 0.00 70.33 69.95 3i1r n THR 53 CO 0.00 0.00 0.00 0.55 -0.57 0.00 0.00 175.07 175.05 3i1r n VAL 54 N -0.11 0.04 -3.46 2.28 3.14 -1.26 -4.59 118.33 114.37 3i1r n VAL 54 Ca 0.14 -0.17 -0.37 0.00 -2.96 0.00 0.00 64.34 60.98 3i1r n VAL 54 Cb 0.39 0.11 -0.06 0.00 -1.06 0.00 0.00 33.84 33.22 3i1r n VAL 54 CO 0.00 0.00 0.00 -1.61 -6.46 0.00 0.00 176.83 168.76 3i1r s GLU 55 N -1.96 4.14 0.00 1.45 2.02 -1.24 -5.01 118.70 118.09 3i1r s GLU 55 Ca 0.38 0.33 0.00 0.00 0.02 0.00 0.00 54.97 55.70 3i1r s GLU 55 Cb 0.20 -3.35 0.00 0.00 0.10 0.00 0.00 34.13 31.08 3i1r s GLU 55 CO 0.32 0.40 0.85 1.63 0.02 0.00 0.00 175.26 178.47 3i1r n LYS 56 N 2.91 0.00 -0.05 1.61 5.02 -1.26 -2.94 118.16 123.44 3i1r n LYS 56 Ca -0.11 0.79 -0.11 0.00 -2.02 0.00 0.00 58.31 56.86 3i1r n LYS 56 Cb 0.52 -1.35 -0.07 0.00 -0.02 0.00 0.00 35.03 34.11 3i1r n LYS 56 CO 0.00 0.00 0.00 0.00 -0.52 0.00 0.00 177.40 176.88 3i1r h ALA 57 N -1.38 -0.72 0.00 7.82 0.00 -1.96 0.14 119.26 123.15 3i1r h ALA 57 Ca 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 54.91 54.89 3i1r h ALA 57 Cb 0.00 0.96 0.00 0.00 0.00 0.00 0.00 17.79 18.75 3i1r h ALA 57 CO 0.00 -0.89 0.00 -0.89 0.00 0.00 0.00 179.25 177.47 3i1r n ILE 58 N -4.69 0.00 0.00 0.00 5.41 -1.15 -2.13 119.36 116.80 3i1r n ILE 58 Ca -0.04 0.00 0.00 0.00 1.00 0.00 0.00 62.75 63.71 3i1r n ILE 58 Cb 0.27 -0.13 0.00 0.00 -0.71 0.00 0.00 39.64 39.07 3i1r n ILE 58 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 176.55 176.55 3i1r n ALA 59 N 0.31 0.99 0.18 -1.39 0.00 -0.43 -4.71 120.51 115.46 3i1r n ALA 59 Ca 0.00 0.00 0.09 0.00 0.00 0.00 0.00 53.44 53.53 3i1r n ALA 59 Cb 0.04 0.00 0.49 0.00 0.00 0.00 0.00 19.45 19.99 3i1r n ALA 59 CO 0.00 0.00 0.00 1.49 0.00 0.00 0.00 177.50 178.99 3i1r h GLU 60 N 0.00 0.00 -2.15 0.00 4.81 -0.25 -2.45 114.58 114.54 3i1r h GLU 60 Ca 0.00 0.00 -0.55 0.00 -0.13 0.00 0.00 59.36 58.68 3i1r h GLU 60 Cb 0.00 0.00 -0.41 0.00 0.63 0.00 0.00 28.75 28.97 3i1r h GLU 60 CO 0.00 0.00 -0.87 0.00 -0.73 0.00 0.00 179.01 177.41 3i1r n GLN 61 N -2.22 2.12 -3.84 1.92 10.64 -1.26 -5.05 117.38 119.69 3i1r n GLN 61 Ca -0.01 -4.17 -0.12 0.00 -1.83 0.00 0.00 57.00 50.86 3i1r n GLN 61 Cb 0.23 -1.95 -0.13 0.00 -0.86 0.00 0.00 30.24 27.53 3i1r n GLN 61 CO 0.00 0.00 0.00 -0.51 -1.83 0.00 0.00 177.06 174.72 3i1r s LEU 62 N -2.73 1.62 0.19 2.61 1.43 -0.92 -5.03 118.68 115.84 3i1r s LEU 62 Ca 0.43 0.19 -0.16 0.00 -1.03 0.00 0.00 54.13 53.56 3i1r s LEU 62 Cb 0.27 0.35 0.17 0.00 0.03 0.00 0.00 46.19 47.01 3i1r s LEU 62 CO -0.10 -0.04 1.64 0.50 0.23 0.00 0.00 176.35 178.58 3i1r h LYS 63 N 5.94 -0.02 -2.31 1.70 3.64 -1.97 -3.44 116.57 120.11 3i1r h LYS 63 Ca -0.25 0.00 -0.06 0.00 -1.27 0.00 0.00 60.65 59.07 3i1r h LYS 63 Cb 1.20 0.01 -0.18 0.00 -0.41 0.00 0.00 32.23 32.85 3i1r h LYS 63 CO 0.44 -0.02 0.12 -0.47 -2.27 0.00 0.00 179.45 177.26 3i1r s TYR 64 N -6.21 -0.57 0.24 1.91 5.04 -1.26 -5.16 117.35 111.34 3i1r s TYR 64 Ca -0.14 0.87 -0.08 0.00 -2.44 0.00 0.00 57.07 55.28 3i1r s TYR 64 Cb 0.17 0.38 -0.07 0.00 0.35 0.00 0.00 41.96 42.80 3i1r s TYR 64 CO 0.72 -0.62 0.54 0.95 -1.34 0.00 0.00 175.55 175.80 3i1r s THR 65 N -1.64 4.97 -0.51 4.34 -4.23 -1.26 -4.41 115.64 112.91 3i1r s THR 65 Ca -0.09 0.35 -0.14 0.00 -1.18 0.00 0.00 61.69 60.62 3i1r s THR 65 Cb -0.01 -3.64 0.02 0.00 1.34 0.00 0.00 72.50 70.21 3i1r s THR 65 CO 0.06 -0.12 0.63 0.61 -0.54 0.00 0.00 174.62 175.25 3i1r n GLY 66 N -0.31 -1.18 2.99 3.99 0.00 -1.18 -4.54 105.19 104.96 3i1r n GLY 66 Ca -0.00 1.07 0.05 0.00 0.00 0.00 0.00 46.02 47.13 3i1r n GLY 66 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 3i1r s ASN 67 N -2.62 -0.11 0.00 1.61 4.22 -1.26 -4.81 114.94 111.97 3i1r s ASN 67 Ca 0.20 -0.01 0.00 0.00 -2.14 0.00 0.00 52.86 50.91 3i1r s ASN 67 Cb -0.05 0.75 0.00 0.00 1.28 0.00 0.00 41.25 43.23 3i1r s ASN 67 CO 0.78 -0.02 0.00 0.29 -2.04 0.00 0.00 177.10 176.11 3i1r n LYS 68 N 4.53 0.00 -0.11 3.55 5.02 -1.26 -1.82 118.16 128.07 3i1r n LYS 68 Ca 0.09 0.00 -0.07 0.00 -2.02 0.00 0.00 58.31 56.30 3i1r n LYS 68 Cb 0.61 0.00 -0.01 0.00 -0.02 0.00 0.00 35.03 35.61 3i1r n LYS 68 CO 0.00 0.00 0.00 -0.44 -0.52 0.00 0.00 177.40 176.44 3i1r h ASP 69 N 0.00 -0.98 -0.69 4.39 3.32 -1.96 0.29 116.42 120.79 3i1r h ASP 69 Ca 0.00 0.18 0.08 0.00 0.02 0.00 0.00 57.03 57.31 3i1r h ASP 69 Cb 0.00 0.47 -0.07 0.00 0.22 0.00 0.00 39.33 39.95 3i1r h ASP 69 CO 0.00 -0.30 0.35 0.00 -1.72 0.00 0.00 179.24 177.56 3i1r h ALA 70 N 0.84 0.94 0.01 3.45 0.00 -1.57 -2.65 119.26 120.29 3i1r h ALA 70 Ca 0.18 0.05 0.00 0.00 0.00 0.00 0.00 54.91 55.14 3i1r h ALA 70 Cb 0.52 -0.06 -0.01 0.00 0.00 0.00 0.00 17.79 18.23 3i1r h ALA 70 CO -0.52 -0.03 -0.14 0.00 0.00 0.00 0.00 179.25 178.56 3i1r h ALA 71 N 1.40 -0.63 0.00 0.00 0.00 -0.72 0.25 119.26 119.57 3i1r h ALA 71 Ca 0.33 -0.02 0.00 0.00 0.00 0.00 0.00 54.91 55.22 3i1r h ALA 71 Cb 0.32 0.61 0.00 0.00 0.00 0.00 0.00 17.79 18.71 3i1r h ALA 71 CO -0.25 -0.67 0.42 0.00 0.00 0.00 0.00 179.25 178.76 3i1r n ALA 72 N -2.61 0.45 -0.04 0.00 0.00 0.16 0.01 120.51 118.47 3i1r n ALA 72 Ca -0.02 0.08 -0.18 0.00 0.00 0.00 0.00 53.44 53.33 3i1r n ALA 72 Cb 0.10 -0.56 -0.13 0.00 0.00 0.00 0.00 19.45 18.86 3i1r n ALA 72 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.50 177.50 3i1r h ALA 73 N 0.86 0.06 -0.47 0.00 0.00 -0.19 -2.33 119.26 117.20 3i1r h ALA 73 Ca 0.00 -0.77 0.00 0.00 0.00 0.00 0.00 54.91 54.14 3i1r h ALA 73 Cb 0.84 0.24 -0.02 0.00 0.00 0.00 0.00 17.79 18.85 3i1r h ALA 73 CO 0.00 0.33 0.30 0.28 0.00 0.00 0.00 179.25 180.16 3i1r h VAL 74 N -0.79 1.13 -0.61 0.00 2.07 0.46 -1.96 116.25 116.56 3i1r h VAL 74 Ca -0.14 -0.27 0.06 0.00 0.82 0.00 0.00 66.70 67.17 3i1r h VAL 74 Cb 1.29 0.48 -0.09 0.00 -1.52 0.00 0.00 31.29 31.44 3i1r h VAL 74 CO -0.01 0.13 -0.54 1.23 0.02 0.00 0.00 177.57 178.40 3i1r h GLY 75 N 0.63 -1.01 0.45 2.17 0.00 -0.71 0.35 103.07 104.96 3i1r h GLY 75 Ca 0.17 0.76 0.10 0.00 0.00 0.00 0.00 47.33 48.37 3i1r h GLY 75 CO -0.03 -0.09 0.44 1.70 0.00 0.00 0.00 176.54 178.55 3i1r h LYS 76 N -0.23 0.69 0.53 4.80 3.64 -1.24 -2.95 116.57 121.81 3i1r h LYS 76 Ca 0.10 -0.04 -0.02 0.00 -1.27 0.00 0.00 60.65 59.42 3i1r h LYS 76 Cb 0.50 -0.16 0.00 0.00 -0.41 0.00 0.00 32.23 32.16 3i1r h LYS 76 CO -0.70 0.46 -0.29 0.00 -2.27 0.00 0.00 179.45 176.65 3i1r h ALA 77 N 1.47 -1.17 -0.20 5.00 0.00 0.47 -1.27 119.26 123.55 3i1r h ALA 77 Ca 0.40 -0.16 0.03 0.00 0.00 0.00 0.00 54.91 55.17 3i1r h ALA 77 Cb 0.42 0.36 -0.05 0.00 0.00 0.00 0.00 17.79 18.52 3i1r h ALA 77 CO -0.27 -1.12 -0.39 -0.39 0.00 0.00 0.00 179.25 177.07 3i1r h VAL 78 N -0.76 0.00 -0.69 0.00 -1.51 -1.47 0.19 116.25 112.02 3i1r h VAL 78 Ca -0.07 0.00 0.13 0.00 -1.23 0.00 0.00 66.70 65.53 3i1r h VAL 78 Cb 0.60 0.00 -0.12 0.00 -2.13 0.00 0.00 31.29 29.63 3i1r h VAL 78 CO 0.10 0.00 -0.20 0.00 -1.23 0.00 0.00 177.57 176.24 3i1r n ALA 79 N -2.93 0.09 0.02 5.19 0.00 -1.02 0.13 120.51 121.98 3i1r n ALA 79 Ca -0.03 0.73 -0.11 0.00 0.00 0.00 0.00 53.44 54.03 3i1r n ALA 79 Cb 0.25 -0.41 -0.09 0.00 0.00 0.00 0.00 19.45 19.21 3i1r n ALA 79 CO 0.00 0.00 0.00 1.05 0.00 0.00 0.00 177.50 178.55 3i1r h GLU 80 N 0.00 -0.13 -0.53 0.00 4.11 -0.67 0.59 114.58 117.95 3i1r h GLU 80 Ca 0.30 0.01 0.13 0.00 0.07 0.00 0.00 59.36 59.87 3i1r h GLU 80 Cb 0.47 0.03 -0.03 0.00 0.50 0.00 0.00 28.75 29.73 3i1r h GLU 80 CO -0.70 0.39 0.37 0.00 0.07 0.00 0.00 179.01 179.14 3i1r h ARG 81 N -0.83 0.11 0.33 1.06 3.08 0.26 0.37 114.38 118.77 3i1r h ARG 81 Ca -0.01 -0.01 -0.02 0.00 0.07 0.00 0.00 59.98 60.01 3i1r h ARG 81 Cb 0.58 -0.03 0.00 0.00 0.08 0.00 0.00 29.97 30.60 3i1r h ARG 81 CO 0.02 0.07 -0.16 0.00 -1.07 0.00 0.00 179.97 178.84 3i1r h ALA 82 N 1.74 -0.52 -0.94 0.04 0.00 0.10 -3.16 119.26 116.52 3i1r h ALA 82 Ca 0.25 -0.10 0.37 0.00 0.00 0.00 0.00 54.91 55.43 3i1r h ALA 82 Cb 0.84 0.17 -0.17 0.00 0.00 0.00 0.00 17.79 18.63 3i1r h ALA 82 CO -0.03 -0.48 0.42 -0.11 0.00 0.00 0.00 179.25 179.05 3i1r n LEU 83 N -4.58 0.25 -0.01 0.00 -0.00 0.20 -0.50 117.00 112.36 3i1r n LEU 83 Ca -0.06 1.57 -0.06 0.00 -0.00 0.00 0.00 56.01 57.47 3i1r n LEU 83 Cb 0.18 -0.73 -0.04 0.00 -0.00 0.00 0.00 43.42 42.83 3i1r n LEU 83 CO 0.13 -1.73 0.50 -0.08 -0.00 0.00 0.00 177.39 176.22 3i1r h GLU 84 N 0.00 -0.22 0.00 1.96 4.57 -0.33 -0.87 114.58 119.69 3i1r h GLU 84 Ca 0.76 0.01 0.00 0.00 -1.18 0.00 0.00 59.36 58.95 3i1r h GLU 84 Cb 1.95 0.05 0.00 0.00 -0.16 0.00 0.00 28.75 30.59 3i1r h GLU 84 CO -0.76 -0.15 0.00 1.63 -1.18 0.00 0.00 179.01 178.56 3i1r n LYS 85 N -3.70 0.48 -0.08 1.92 5.02 0.34 -4.78 118.16 117.37 3i1r n LYS 85 Ca -0.02 0.00 0.00 0.00 -2.02 0.00 0.00 58.31 56.27 3i1r n LYS 85 Cb 0.15 -1.00 0.00 0.00 -0.02 0.00 0.00 35.03 34.16 3i1r n LYS 85 CO 0.00 0.00 0.00 0.41 -0.52 0.00 0.00 177.40 177.29 3i1r n GLY 86 N -0.02 1.33 3.68 0.72 0.00 -0.33 -5.01 105.19 105.56 3i1r n GLY 86 Ca 0.00 0.00 -0.42 0.00 0.00 0.00 0.00 46.02 45.60 3i1r n GLY 86 CO 0.00 0.00 0.00 -0.42 0.00 0.00 0.00 173.32 172.90 3i1r s ILE 87 N -2.56 3.67 0.05 -0.61 -1.09 -1.09 -4.92 121.20 114.64 3i1r s ILE 87 Ca 0.00 1.01 -0.11 0.00 -2.23 0.00 0.00 60.65 59.32 3i1r s ILE 87 Cb 0.00 -3.65 0.01 0.00 -1.58 0.00 0.00 42.46 37.24 3i1r s ILE 87 CO 0.00 -0.02 0.23 -0.75 -1.23 0.00 0.00 174.94 173.17 3i1r s LYS 88 N 2.76 0.74 -0.06 2.79 2.20 -1.26 -2.85 119.74 124.07 3i1r s LYS 88 Ca 0.66 -0.62 -0.01 0.00 -0.36 0.00 0.00 55.97 55.64 3i1r s LYS 88 Cb -0.32 0.31 0.00 0.00 -1.51 0.00 0.00 37.83 36.32 3i1r s LYS 88 CO 0.27 -0.22 0.01 -0.25 -0.36 0.00 0.00 175.35 174.79 3i1r n ASP 89 N 0.59 -2.93 -3.60 1.43 8.00 -1.26 -4.90 116.55 113.88 3i1r n ASP 89 Ca -0.18 0.30 -0.17 0.00 0.71 0.00 0.00 54.79 55.44 3i1r n ASP 89 Cb 0.59 -1.92 -0.09 0.00 -0.02 0.00 0.00 41.12 39.69 3i1r n ASP 89 CO 0.00 0.00 0.00 0.68 -0.39 0.00 0.00 177.20 177.49 3i1r s VAL 90 N -0.30 0.01 -0.06 2.53 -7.23 -0.76 -4.75 120.40 109.83 3i1r s VAL 90 Ca -0.01 -2.00 0.05 0.00 -1.81 0.00 0.00 61.98 58.21 3i1r s VAL 90 Cb 0.00 -2.50 -0.02 0.00 0.56 0.00 0.00 36.38 34.43 3i1r s VAL 90 CO 0.17 0.00 -0.21 -0.44 -0.31 0.00 0.00 175.10 174.30 3i1r s SER 91 N -3.32 3.39 -0.04 4.85 0.01 -1.02 -4.37 113.70 113.20 3i1r s SER 91 Ca 0.40 -0.42 -0.28 0.00 1.31 0.00 0.00 55.95 56.97 3i1r s SER 91 Cb 0.04 -0.91 -0.03 0.00 0.21 0.00 0.00 66.02 65.33 3i1r s SER 91 CO 0.23 0.26 0.89 0.12 0.41 0.00 0.00 173.24 175.15 3i1r s PHE 92 N -0.24 3.60 -0.38 2.43 5.36 -1.26 -1.42 117.98 126.06 3i1r s PHE 92 Ca -0.00 1.52 -0.04 0.00 -0.96 0.00 0.00 56.93 57.44 3i1r s PHE 92 Cb -0.13 -3.03 0.08 0.00 -0.34 0.00 0.00 43.02 39.61 3i1r s PHE 92 CO 0.03 -0.02 0.16 0.34 -1.46 0.00 0.00 175.22 174.26 3i1r s ASP 93 N 0.97 5.24 0.00 6.13 3.68 -0.87 -4.93 116.67 126.89 3i1r s ASP 93 Ca 0.46 -1.68 0.00 0.00 2.13 0.00 0.00 52.55 53.46 3i1r s ASP 93 Cb -0.19 -1.83 0.00 0.00 -1.45 0.00 0.00 42.92 39.45 3i1r s ASP 93 CO 0.23 -0.46 0.73 -2.11 0.13 0.00 0.00 175.17 173.69 3i1r n ARG 94 N 4.67 0.74 -3.42 4.34 -4.01 -1.26 -2.93 116.66 114.79 3i1r n ARG 94 Ca -0.07 0.00 -0.14 0.00 -1.04 0.00 0.00 57.85 56.60 3i1r n ARG 94 Cb 0.42 -1.02 -0.02 0.00 -3.04 0.00 0.00 32.46 28.80 3i1r n ARG 94 CO 0.00 0.00 0.00 0.43 -3.04 0.00 0.00 177.63 175.02 3i1r n SER 95 N -0.47 -0.30 0.00 2.89 7.64 -1.26 0.66 113.62 122.78 3i1r n SER 95 Ca 0.00 -0.49 0.00 0.00 1.01 0.00 0.00 58.87 59.39 3i1r n SER 95 Cb 0.01 -0.60 0.00 0.00 -1.01 0.00 0.00 64.21 62.61 3i1r n SER 95 CO 0.00 0.00 0.00 0.61 -3.01 0.00 0.00 175.04 172.64 3i1r n GLY 96 N -1.52 3.23 3.73 0.23 0.00 -1.26 -4.82 105.19 104.78 3i1r n GLY 96 Ca -0.10 0.00 -0.41 0.00 0.00 0.00 0.00 46.02 45.51 3i1r n GLY 96 CO 0.00 0.00 0.00 -1.36 0.00 0.00 0.00 173.32 171.96 3i1r s PHE 97 N -2.15 3.78 0.11 1.61 0.08 0.21 -4.83 117.98 116.80 3i1r s PHE 97 Ca 0.00 1.77 -0.31 0.00 0.12 0.00 0.00 56.93 58.51 3i1r s PHE 97 Cb 0.00 -3.06 -0.10 0.00 -0.57 0.00 0.00 43.02 39.29 3i1r s PHE 97 CO 0.00 0.17 1.86 -1.14 -0.10 0.00 0.00 175.22 176.01 3i1r s GLN 98 N 0.17 4.14 -0.53 0.44 0.74 -1.26 -4.78 119.66 118.57 3i1r s GLN 98 Ca 0.47 2.60 -0.27 0.00 0.05 0.00 0.00 55.36 58.22 3i1r s GLN 98 Cb -0.23 -3.69 -0.03 0.00 1.10 0.00 0.00 33.01 30.15 3i1r s GLN 98 CO 0.29 -0.86 2.00 -0.47 -0.55 0.00 0.00 175.29 175.70 3i1r s TYR 99 N 3.04 1.52 0.05 1.67 6.14 -1.26 -4.15 117.35 124.36 3i1r s TYR 99 Ca 0.82 0.96 0.00 0.00 0.64 0.00 0.00 57.07 59.49 3i1r s TYR 99 Cb -0.45 -3.96 0.00 0.00 0.42 0.00 0.00 41.96 37.97 3i1r s TYR 99 CO 0.37 -2.51 0.00 1.58 0.64 0.00 0.00 175.55 175.63 3i1r n HIS 100 N 13.17 -1.59 0.00 4.97 -0.00 -1.26 -4.87 115.22 125.64 3i1r n HIS 100 Ca 0.25 0.18 0.00 0.00 0.46 0.00 0.00 57.72 58.61 3i1r n HIS 100 Cb 0.52 0.66 0.00 0.00 -0.12 0.00 0.00 29.99 31.04 3i1r n HIS 100 CO 0.00 0.00 0.00 0.41 0.46 0.00 0.00 176.34 177.21 3i1r n GLY 101 N -1.16 1.64 0.17 1.57 0.00 -1.26 -4.04 105.19 102.11 3i1r n GLY 101 Ca 0.00 0.00 0.07 0.00 0.00 0.00 0.00 46.02 46.09 3i1r n GLY 101 CO 0.00 0.00 0.00 3.21 0.00 0.00 0.00 173.32 176.53 3i1r h ARG 102 N 0.00 0.00 -0.08 1.61 3.08 -1.92 -2.96 114.38 114.11 3i1r h ARG 102 Ca 0.00 0.00 -0.11 0.00 0.07 0.00 0.00 59.98 59.94 3i1r h ARG 102 Cb 0.00 0.00 -0.01 0.00 0.08 0.00 0.00 29.97 30.04 3i1r h ARG 102 CO 0.00 0.28 -0.46 -0.39 -1.07 0.00 0.00 179.97 178.33 3i1r h VAL 103 N 0.00 1.33 -0.21 2.04 -1.51 -1.88 -2.82 116.25 113.21 3i1r h VAL 103 Ca -0.00 -1.64 -0.18 0.00 -1.23 0.00 0.00 66.70 63.64 3i1r h VAL 103 Cb 1.22 1.79 0.00 0.00 -2.13 0.00 0.00 31.29 32.17 3i1r h VAL 103 CO 0.04 0.49 -0.57 -0.61 -1.23 0.00 0.00 177.57 175.68 3i1r h GLN 104 N 0.16 0.75 -7.06 5.19 4.15 -1.67 -3.05 115.11 113.58 3i1r h GLN 104 Ca 0.01 -0.53 -0.41 0.00 0.77 0.00 0.00 58.65 58.49 3i1r h GLN 104 Cb 0.88 0.09 0.22 0.00 0.21 0.00 0.00 27.48 28.88 3i1r h GLN 104 CO 0.07 1.16 -0.08 0.00 -1.93 0.00 0.00 178.83 178.04 3i1r s ALA 105 N -3.95 -0.84 0.00 3.38 0.00 -1.06 0.18 121.76 119.47 3i1r s ALA 105 Ca -0.11 -0.45 0.00 0.00 0.00 0.00 0.00 51.96 51.40 3i1r s ALA 105 Cb 0.08 -3.11 0.00 0.00 0.00 0.00 0.00 23.12 20.09 3i1r s ALA 105 CO 0.87 -4.36 0.00 -0.11 0.00 0.00 0.00 175.76 172.16 3i1r n LEU 106 N -5.38 0.00 -0.09 0.00 7.94 -1.25 -3.94 117.00 114.28 3i1r n LEU 106 Ca 0.07 0.00 -0.08 0.00 -1.11 0.00 0.00 56.01 54.89 3i1r n LEU 106 Cb 0.57 0.00 -0.00 0.00 0.53 0.00 0.00 43.42 44.51 3i1r n LEU 106 CO 0.51 0.00 0.98 0.00 -1.11 0.00 0.00 177.39 177.77 3i1r h ALA 107 N 0.00 0.40 0.00 1.96 0.00 -1.41 0.11 119.26 120.33 3i1r h ALA 107 Ca 0.00 -0.00 -0.07 0.00 0.00 0.00 0.00 54.91 54.84 3i1r h ALA 107 Cb 0.00 -0.08 -0.01 0.00 0.00 0.00 0.00 17.79 17.70 3i1r h ALA 107 CO 0.00 -0.18 -0.32 -0.44 0.00 0.00 0.00 179.25 178.31 3i1r h ASP 108 N 0.38 0.00 -0.15 0.00 3.45 -0.39 -2.24 116.42 117.47 3i1r h ASP 108 Ca 0.13 0.00 -0.23 0.00 0.43 0.00 0.00 57.03 57.36 3i1r h ASP 108 Cb 0.01 0.00 0.01 0.00 -0.56 0.00 0.00 39.33 38.79 3i1r h ASP 108 CO -0.07 0.32 -0.80 0.00 -1.57 0.00 0.00 179.24 177.12 3i1r h ALA 109 N 1.68 0.29 -0.30 3.45 0.00 -1.69 -2.97 119.26 119.72 3i1r h ALA 109 Ca -0.00 -0.61 -0.00 0.00 0.00 0.00 0.00 54.91 54.30 3i1r h ALA 109 Cb 0.79 -0.01 -0.02 0.00 0.00 0.00 0.00 17.79 18.56 3i1r h ALA 109 CO 0.04 0.68 0.17 0.00 0.00 0.00 0.00 179.25 180.15 3i1r h ALA 110 N 0.54 1.74 -2.38 0.00 0.00 -0.34 -3.16 119.26 115.66 3i1r h ALA 110 Ca -0.06 -0.04 0.00 0.00 0.00 0.00 0.00 54.91 54.81 3i1r h ALA 110 Cb 1.43 -0.12 0.00 0.00 0.00 0.00 0.00 17.79 19.10 3i1r h ALA 110 CO 0.16 0.23 0.00 -2.13 0.00 0.00 0.00 179.25 177.51 3i1r n ARG 111 N -4.46 0.00 -0.49 0.00 0.00 -0.88 -2.30 116.66 108.52 3i1r n ARG 111 Ca 0.01 0.13 -0.42 0.00 -0.00 0.00 0.00 57.85 57.57 3i1r n ARG 111 Cb 0.09 -1.10 -0.11 0.00 0.00 0.00 0.00 32.46 31.33 3i1r n ARG 111 CO 0.00 0.00 0.00 0.39 0.00 0.00 0.00 177.63 178.02 3i1r n GLU 112 N -0.84 0.00 0.00 -0.14 4.71 -1.13 -1.70 120.64 121.55 3i1r n GLU 112 Ca 0.00 -0.95 0.00 0.00 -0.01 0.00 0.00 57.16 56.20 3i1r n GLU 112 Cb 0.00 -2.44 0.00 0.00 -1.01 0.00 0.00 31.44 27.99 3i1r n GLU 112 CO 0.00 0.00 0.00 0.00 0.09 0.00 0.00 177.13 177.22 3i1r n ALA 113 N 8.70 0.00 0.00 0.62 0.00 -1.22 -4.88 120.51 123.74 3i1r n ALA 113 Ca 0.44 0.00 0.00 0.00 0.00 0.00 0.00 53.44 53.88 3i1r n ALA 113 Cb 0.40 0.00 0.00 0.00 0.00 0.00 0.00 19.45 19.85 3i1r n ALA 113 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.50 177.91 3i1r n GLY 114 N -1.04 0.67 3.76 0.00 0.00 -0.69 -4.78 105.19 103.11 3i1r n GLY 114 Ca 0.00 0.00 -0.41 0.00 0.00 0.00 0.00 46.02 45.61 3i1r n GLY 114 CO 0.00 0.00 0.00 -2.27 0.00 0.00 0.00 173.32 171.05 3i1r s LEU 115 N 0.00 4.47 -0.29 0.99 2.96 -0.97 -4.80 118.68 121.03 3i1r s LEU 115 Ca 0.00 2.45 -0.16 0.00 -0.22 0.00 0.00 54.13 56.20 3i1r s LEU 115 Cb 0.00 -3.63 -0.03 0.00 0.50 0.00 0.00 46.19 43.03 3i1r s LEU 115 CO 0.00 -0.39 0.43 -1.10 -1.32 0.00 0.00 176.35 173.96 3i1r s GLN 116 N -1.19 3.88 0.00 1.98 1.11 -1.26 -4.46 119.66 119.72 3i1r s GLN 116 Ca 0.49 -0.01 0.00 0.00 0.01 0.00 0.00 55.36 55.85 3i1r s GLN 116 Cb -0.36 -3.71 0.00 0.00 -1.01 0.00 0.00 33.01 27.93 3i1r s GLN 116 CO 0.45 -0.40 0.00 1.97 0.01 0.00 0.00 175.29 177.32