#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3i1r n LYS 2 N 0.00 2.08 -1.31 0.00 3.00 -1.26 -5.01 118.16 115.66 3i1r n LYS 2 Ca 0.00 0.01 0.00 0.00 -0.00 0.00 0.00 58.31 58.32 3i1r n LYS 2 Cb 0.00 -1.12 0.00 0.00 0.00 0.00 0.00 35.03 33.91 3i1r n LYS 2 CO 0.00 0.00 0.00 0.25 0.00 0.00 0.00 177.40 177.65 3i1r n THR 3 N -2.36 -1.91 -3.63 3.15 -2.24 -1.24 -4.79 114.28 101.27 3i1r n THR 3 Ca -0.09 0.91 -0.03 0.00 -2.27 0.00 0.00 64.05 62.58 3i1r n THR 3 Cb 0.64 -1.37 -0.06 0.00 -2.10 0.00 0.00 70.33 67.43 3i1r n THR 3 CO 0.00 0.00 0.00 -0.51 -0.57 0.00 0.00 175.07 173.99 3i1r s ILE 4 N -4.09 -0.05 0.16 2.28 2.07 -0.14 -4.77 121.20 116.65 3i1r s ILE 4 Ca 0.00 0.00 -0.21 0.00 -1.41 0.00 0.00 60.65 59.03 3i1r s ILE 4 Cb 0.00 -1.00 -0.08 0.00 0.13 0.00 0.00 42.46 41.51 3i1r s ILE 4 CO 0.00 0.00 0.69 -0.54 -1.91 0.00 0.00 174.94 173.18 3i1r s LYS 5 N 1.48 4.32 0.18 3.50 3.01 -0.54 -1.50 119.74 130.19 3i1r s LYS 5 Ca -0.09 0.90 0.09 0.00 -1.01 0.00 0.00 55.97 55.86 3i1r s LYS 5 Cb -0.04 -3.11 -0.04 0.00 -1.01 0.00 0.00 37.83 33.63 3i1r s LYS 5 CO -0.16 0.53 -0.18 0.42 0.51 0.00 0.00 175.35 176.48 3i1r s ILE 6 N -1.28 1.83 -0.04 2.17 1.01 0.26 -1.17 121.20 123.99 3i1r s ILE 6 Ca 0.36 -2.00 -0.18 0.00 0.00 0.00 0.00 60.65 58.84 3i1r s ILE 6 Cb -0.19 -1.90 0.03 0.00 0.01 0.00 0.00 42.46 40.41 3i1r s ILE 6 CO 0.22 -0.37 0.39 -0.89 0.00 0.00 0.00 174.94 174.28 3i1r s THR 7 N -2.25 0.04 0.13 2.92 2.01 0.70 -0.19 115.64 119.01 3i1r s THR 7 Ca 0.18 -0.33 -0.04 0.00 0.31 0.00 0.00 61.69 61.80 3i1r s THR 7 Cb -0.05 -0.68 -0.17 0.00 0.01 0.00 0.00 72.50 71.62 3i1r s THR 7 CO 0.07 -0.18 1.32 1.56 -0.69 0.00 0.00 174.62 176.70 3i1r h GLN 8 N 3.92 0.41 0.00 4.92 4.20 -1.83 -0.87 115.11 125.87 3i1r h GLN 8 Ca -0.29 -0.43 0.00 0.00 0.06 0.00 0.00 58.65 57.99 3i1r h GLN 8 Cb 1.17 0.12 0.00 0.00 0.30 0.00 0.00 27.48 29.07 3i1r h GLN 8 CO 0.38 1.09 0.00 -2.37 -0.67 0.00 0.00 178.83 177.26 3i1r n THR 9 N -3.76 0.00 -3.64 -0.54 5.66 -1.26 -3.74 114.28 107.00 3i1r n THR 9 Ca -0.06 0.00 -0.15 0.00 -3.05 0.00 0.00 64.05 60.79 3i1r n THR 9 Cb 0.82 0.00 -0.08 0.00 -1.55 0.00 0.00 70.33 69.52 3i1r n THR 9 CO 0.00 0.00 0.00 -0.60 -3.05 0.00 0.00 175.07 171.42 3i1r s ARG 10 N 0.00 0.80 1.10 1.09 3.52 -1.26 -4.88 118.95 119.32 3i1r s ARG 10 Ca 0.00 0.71 -0.19 0.00 -0.13 0.00 0.00 55.73 56.12 3i1r s ARG 10 Cb 0.00 0.38 0.10 0.00 -1.56 0.00 0.00 34.95 33.87 3i1r s ARG 10 CO 0.00 -0.14 -0.08 0.45 -0.81 0.00 0.00 175.30 174.73 3i1r n SER 11 N 2.32 -2.57 -0.06 -2.12 2.88 -1.26 -4.84 113.62 107.97 3i1r n SER 11 Ca -0.15 -0.18 0.03 0.00 -1.33 0.00 0.00 58.87 57.24 3i1r n SER 11 Cb 0.56 -0.88 0.04 0.00 -0.75 0.00 0.00 64.21 63.19 3i1r n SER 11 CO 0.00 0.00 0.00 0.00 -1.23 0.00 0.00 175.04 173.81 3i1r n ALA 12 N -4.39 1.96 -1.00 -1.46 0.00 -1.26 -4.90 120.51 109.46 3i1r n ALA 12 Ca 0.01 -1.44 0.00 0.00 0.00 0.00 0.00 53.44 52.01 3i1r n ALA 12 Cb 0.59 -0.15 0.00 0.00 0.00 0.00 0.00 19.45 19.89 3i1r n ALA 12 CO 0.00 0.00 0.00 -0.89 0.00 0.00 0.00 177.50 176.61 3i1r n ILE 13 N -0.69 0.00 0.00 0.00 5.41 -1.26 -3.56 119.36 119.26 3i1r n ILE 13 Ca 0.05 0.79 0.00 0.00 1.00 0.00 0.00 62.75 64.59 3i1r n ILE 13 Cb 0.43 -1.60 0.00 0.00 -0.71 0.00 0.00 39.64 37.77 3i1r n ILE 13 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 176.55 177.16 3i1r n GLY 14 N 0.10 -0.09 3.75 7.39 0.00 -1.26 -4.80 105.19 110.28 3i1r n GLY 14 Ca 0.00 0.00 -0.30 0.00 0.00 0.00 0.00 46.02 45.72 3i1r n GLY 14 CO 0.00 0.00 0.00 0.50 0.00 0.00 0.00 173.32 173.82 3i1r s ARG 15 N -1.95 1.78 0.58 1.61 3.00 -1.23 -5.00 118.95 117.73 3i1r s ARG 15 Ca 0.00 0.95 -0.18 0.00 0.00 0.00 0.00 55.73 56.49 3i1r s ARG 15 Cb 0.00 -1.86 -0.04 0.00 0.00 0.00 0.00 34.95 33.05 3i1r s ARG 15 CO 0.00 -1.91 1.13 -0.51 0.00 0.00 0.00 175.30 174.01 3i1r s LEU 16 N -6.04 3.66 0.18 2.53 1.43 -1.26 -4.87 118.68 114.31 3i1r s LEU 16 Ca 0.62 2.16 -0.14 0.00 -1.03 0.00 0.00 54.13 55.75 3i1r s LEU 16 Cb -0.17 -4.58 0.17 0.00 0.03 0.00 0.00 46.19 41.64 3i1r s LEU 16 CO 0.56 -1.36 1.71 -0.65 0.23 0.00 0.00 176.35 176.83 3i1r h PRO 17 N 0.89 0.18 0.48 1.29 0.11 -1.98 -1.53 132.00 131.44 3i1r h PRO 17 Ca -0.49 -0.01 -0.02 0.00 0.11 0.00 0.00 66.00 65.59 3i1r h PRO 17 Cb 1.26 -0.04 -0.01 0.00 0.11 0.00 0.00 31.00 32.32 3i1r h PRO 17 CO 0.56 0.12 -0.42 0.87 -0.21 0.00 0.00 178.00 178.92 3i1r h LYS 18 N 0.18 -0.85 -0.86 1.05 1.57 -1.99 -0.78 116.57 114.90 3i1r h LYS 18 Ca 0.24 0.06 0.09 0.00 -1.87 0.00 0.00 60.65 59.17 3i1r h LYS 18 Cb 0.33 0.19 -0.11 0.00 0.08 0.00 0.00 32.23 32.72 3i1r h LYS 18 CO -0.34 -0.57 -0.47 0.72 -0.57 0.00 0.00 179.45 178.22 3i1r n HIS 19 N -4.96 -0.28 -0.01 -1.35 8.25 -1.09 -0.07 115.22 115.71 3i1r n HIS 19 Ca -0.11 1.08 -0.06 0.00 -0.26 0.00 0.00 57.72 58.37 3i1r n HIS 19 Cb 0.39 -0.63 -0.04 0.00 1.12 0.00 0.00 29.99 30.84 3i1r n HIS 19 CO 0.00 0.00 0.00 0.87 0.64 0.00 0.00 176.34 177.85 3i1r h LYS 20 N 0.00 -0.21 -1.30 -0.41 1.57 -0.96 0.41 116.57 115.68 3i1r h LYS 20 Ca 0.18 0.01 0.47 0.00 -1.87 0.00 0.00 60.65 59.44 3i1r h LYS 20 Cb 0.39 0.05 -0.15 0.00 0.08 0.00 0.00 32.23 32.60 3i1r h LYS 20 CO -0.82 -0.14 0.81 0.00 -0.57 0.00 0.00 179.45 178.73 3i1r n ALA 21 N -2.74 1.30 -0.06 3.86 0.00 -0.33 0.12 120.51 122.66 3i1r n ALA 21 Ca -0.02 0.91 -0.13 0.00 0.00 0.00 0.00 53.44 54.19 3i1r n ALA 21 Cb 0.14 -1.06 -0.07 0.00 0.00 0.00 0.00 19.45 18.47 3i1r n ALA 21 CO 0.00 0.00 0.00 1.15 0.00 0.00 0.00 177.50 178.65 3i1r h THR 22 N 0.00 1.34 -0.69 0.00 2.02 0.33 -2.05 112.91 113.87 3i1r h THR 22 Ca 0.88 -1.29 0.14 0.00 0.77 0.00 0.00 66.41 66.91 3i1r h THR 22 Cb 2.72 1.85 -0.13 0.00 -1.74 0.00 0.00 68.15 70.85 3i1r h THR 22 CO -0.54 0.38 -0.13 -0.07 0.37 0.00 0.00 175.52 175.54 3i1r h LEU 23 N -0.00 -0.55 -1.31 2.58 -0.00 0.26 0.13 115.31 116.41 3i1r h LEU 23 Ca 0.03 0.20 -0.06 0.00 -0.00 0.00 0.00 57.88 58.05 3i1r h LEU 23 Cb 0.67 0.40 -0.01 0.00 -0.00 0.00 0.00 40.66 41.71 3i1r h LEU 23 CO 0.04 -0.21 -0.14 0.25 -0.00 0.00 0.00 178.44 178.38 3i1r h LEU 24 N 0.03 0.28 -0.80 1.67 6.46 -1.23 0.17 115.31 121.88 3i1r h LEU 24 Ca 0.34 -0.06 -0.06 0.00 -0.12 0.00 0.00 57.88 57.98 3i1r h LEU 24 Cb 0.54 -0.07 -0.01 0.00 -0.73 0.00 0.00 40.66 40.39 3i1r h LEU 24 CO -0.68 0.45 -0.28 1.23 -0.62 0.00 0.00 178.44 178.54 3i1r h GLY 25 N 0.81 0.00 1.40 3.75 0.00 -0.26 -0.86 103.07 107.91 3i1r h GLY 25 Ca 0.05 0.00 0.00 0.00 0.00 0.00 0.00 47.33 47.38 3i1r h GLY 25 CO 0.02 0.00 -0.31 1.04 0.00 0.00 0.00 176.54 177.30 3i1r n LEU 26 N -3.35 0.32 -3.65 3.11 4.77 0.26 -4.97 117.00 113.50 3i1r n LEU 26 Ca 0.01 0.21 -0.23 0.00 -0.03 0.00 0.00 56.01 55.96 3i1r n LEU 26 Cb 0.50 -0.35 0.06 0.00 -2.33 0.00 0.00 43.42 41.31 3i1r n LEU 26 CO 0.35 0.07 0.14 0.61 -1.33 0.00 0.00 177.39 177.23 3i1r n GLY 27 N 1.49 -0.46 3.50 -0.72 0.00 0.48 -4.97 105.19 104.52 3i1r n GLY 27 Ca 0.06 0.19 -0.41 0.00 0.00 0.00 0.00 46.02 45.86 3i1r n GLY 27 CO 0.00 0.00 0.00 1.08 0.00 0.00 0.00 173.32 174.40 3i1r s LEU 28 N -7.00 4.69 -0.17 0.99 1.43 -0.84 -4.96 118.68 112.82 3i1r s LEU 28 Ca 0.38 -0.58 -0.20 0.00 -1.03 0.00 0.00 54.13 52.70 3i1r s LEU 28 Cb -0.18 -2.14 -0.18 0.00 0.03 0.00 0.00 46.19 43.73 3i1r s LEU 28 CO 0.76 -0.30 0.29 0.03 0.23 0.00 0.00 176.35 177.37 3i1r h ARG 29 N 8.53 0.00 -4.05 1.70 2.47 -1.93 -3.43 114.38 117.67 3i1r h ARG 29 Ca -0.30 0.00 -0.13 0.00 -1.26 0.00 0.00 59.98 58.29 3i1r h ARG 29 Cb 1.15 0.00 -0.17 0.00 -1.65 0.00 0.00 29.97 29.29 3i1r h ARG 29 CO 0.66 0.80 -0.64 1.03 0.56 0.00 0.00 179.97 182.39 3i1r s ARG 30 N -2.26 0.53 0.07 0.04 3.00 -1.26 -5.06 118.95 114.01 3i1r s ARG 30 Ca -0.23 -0.93 -0.37 0.00 0.00 0.00 0.00 55.73 54.20 3i1r s ARG 30 Cb 0.03 0.19 -0.17 0.00 0.00 0.00 0.00 34.95 35.00 3i1r s ARG 30 CO 0.53 -0.11 1.29 0.44 0.00 0.00 0.00 175.30 177.45 3i1r n ILE 31 N 0.67 0.00 -2.29 1.52 -5.35 -1.26 -1.08 119.36 111.58 3i1r n ILE 31 Ca -0.18 -0.00 -0.08 0.00 -0.27 0.00 0.00 62.75 62.22 3i1r n ILE 31 Cb 0.59 -0.67 0.00 0.00 -1.74 0.00 0.00 39.64 37.82 3i1r n ILE 31 CO 0.00 0.00 0.00 0.61 -1.76 0.00 0.00 176.55 175.40 3i1r n GLY 32 N 2.34 0.11 0.08 3.28 0.00 -1.26 -4.85 105.19 104.88 3i1r n GLY 32 Ca 0.19 -0.52 -0.13 0.00 0.00 0.00 0.00 46.02 45.56 3i1r n GLY 32 CO 0.00 0.00 0.00 0.84 0.00 0.00 0.00 173.32 174.16 3i1r h HIS 33 N -0.19 0.14 -3.08 1.61 2.76 -1.46 -3.45 115.15 111.48 3i1r h HIS 33 Ca -0.19 -0.05 0.00 0.00 -2.20 0.00 0.00 60.37 57.93 3i1r h HIS 33 Cb 1.14 -0.03 0.00 0.00 1.55 0.00 0.00 27.41 30.07 3i1r h HIS 33 CO 0.20 0.64 -0.65 2.41 -1.30 0.00 0.00 177.93 179.23 3i1r n THR 34 N -4.72 -7.50 -3.87 6.26 -1.04 -1.22 -4.97 114.28 97.21 3i1r n THR 34 Ca -0.08 2.12 -0.09 0.00 -2.04 0.00 0.00 64.05 63.96 3i1r n THR 34 Cb 0.32 -3.68 -0.05 0.00 -1.82 0.00 0.00 70.33 65.10 3i1r n THR 34 CO 0.00 0.00 0.00 0.54 -0.64 0.00 0.00 175.07 174.97 3i1r s VAL 35 N -0.93 0.03 -0.19 12.58 0.11 0.74 -4.92 120.40 127.82 3i1r s VAL 35 Ca 0.00 -1.12 -0.01 0.00 -2.93 0.00 0.00 61.98 57.91 3i1r s VAL 35 Cb 0.00 -1.83 0.00 0.00 -1.53 0.00 0.00 36.38 33.02 3i1r s VAL 35 CO 0.00 -0.14 -0.12 -1.61 -3.33 0.00 0.00 175.10 169.90 3i1r s GLU 36 N -3.94 3.21 0.12 1.54 2.02 -1.26 0.89 118.70 121.28 3i1r s GLU 36 Ca 0.15 -0.72 0.06 0.00 0.02 0.00 0.00 54.97 54.47 3i1r s GLU 36 Cb 0.00 -2.77 -0.04 0.00 0.10 0.00 0.00 34.13 31.43 3i1r s GLU 36 CO 0.01 -0.14 -0.14 1.03 0.02 0.00 0.00 175.26 176.05 3i1r s ARG 37 N 1.24 1.00 0.54 1.61 3.00 -0.56 -4.88 118.95 120.89 3i1r s ARG 37 Ca 0.03 -1.22 -0.21 0.00 0.00 0.00 0.00 55.73 54.32 3i1r s ARG 37 Cb -0.14 -0.86 -0.05 0.00 0.00 0.00 0.00 34.95 33.90 3i1r s ARG 37 CO -0.06 0.16 1.27 -1.21 0.00 0.00 0.00 175.30 175.47 3i1r s GLU 38 N -2.66 3.24 0.00 3.54 8.01 -1.26 -0.97 118.70 128.61 3i1r s GLU 38 Ca 0.08 2.01 -0.05 0.00 0.01 0.00 0.00 54.97 57.03 3i1r s GLU 38 Cb -0.05 -2.21 -0.22 0.00 -4.31 0.00 0.00 34.13 27.34 3i1r s GLU 38 CO 0.03 -1.04 3.22 -3.47 0.01 0.00 0.00 175.26 174.01 3i1r n ASP 39 N -1.05 4.86 -4.79 -0.19 -0.08 -1.26 -4.72 116.55 109.32 3i1r n ASP 39 Ca 0.10 -2.40 -0.36 0.00 -1.51 0.00 0.00 54.79 50.63 3i1r n ASP 39 Cb 0.47 -1.28 -0.07 0.00 2.34 0.00 0.00 41.12 42.58 3i1r n ASP 39 CO 0.00 0.00 0.00 0.28 0.12 0.00 0.00 177.20 177.60 3i1r s THR 40 N 1.04 4.26 0.47 5.18 -1.32 -1.26 -4.92 115.64 119.09 3i1r s THR 40 Ca 0.55 1.73 0.25 0.00 -1.21 0.00 0.00 61.69 63.01 3i1r s THR 40 Cb 0.26 -3.92 0.44 0.00 -1.51 0.00 0.00 72.50 67.78 3i1r s THR 40 CO 0.00 0.04 1.84 -0.65 -2.21 0.00 0.00 174.62 173.65 3i1r h PRO 41 N 2.91 0.21 -0.01 7.08 0.11 -1.98 -2.06 132.00 138.25 3i1r h PRO 41 Ca -0.47 -0.01 0.01 0.00 0.11 0.00 0.00 66.00 65.63 3i1r h PRO 41 Cb 1.19 -0.05 -0.01 0.00 0.11 0.00 0.00 31.00 32.25 3i1r h PRO 41 CO 0.64 0.14 -0.03 0.00 -0.21 0.00 0.00 178.00 178.54 3i1r h ALA 42 N 1.57 -0.02 0.00 -0.75 0.00 -1.95 0.27 119.26 118.38 3i1r h ALA 42 Ca 0.50 0.01 0.00 0.00 0.00 0.00 0.00 54.91 55.41 3i1r h ALA 42 Cb 1.58 0.05 0.00 0.00 0.00 0.00 0.00 17.79 19.41 3i1r h ALA 42 CO -0.12 -0.52 -0.08 0.44 0.00 0.00 0.00 179.25 178.97 3i1r n ILE 43 N -5.13 0.25 0.08 0.00 -6.64 -0.90 -2.60 119.36 104.42 3i1r n ILE 43 Ca -0.06 -0.12 -0.10 0.00 -1.77 0.00 0.00 62.75 60.69 3i1r n ILE 43 Cb 0.06 -0.45 -0.07 0.00 -1.44 0.00 0.00 39.64 37.74 3i1r n ILE 43 CO 0.00 0.00 0.00 -0.09 -1.77 0.00 0.00 176.55 174.69 3i1r h ARG 44 N 0.00 0.15 -0.84 6.28 9.65 -0.63 -1.84 114.38 127.15 3i1r h ARG 44 Ca 0.00 -0.21 0.03 0.00 -1.10 0.00 0.00 59.98 58.70 3i1r h ARG 44 Cb 0.60 0.07 -0.05 0.00 -1.39 0.00 0.00 29.97 29.20 3i1r h ARG 44 CO 0.00 1.03 0.54 0.78 2.80 0.00 0.00 179.97 185.12 3i1r h GLY 45 N 2.13 1.22 0.86 2.80 0.00 -0.24 -0.63 103.07 109.22 3i1r h GLY 45 Ca -0.06 -0.41 -0.01 0.00 0.00 0.00 0.00 47.33 46.85 3i1r h GLY 45 CO 0.15 0.35 -0.11 -0.33 0.00 0.00 0.00 176.54 176.60 3i1r h MET 46 N 1.05 -0.30 -0.46 4.80 2.86 -1.43 -1.52 114.93 119.92 3i1r h MET 46 Ca 0.34 0.02 0.08 0.00 -2.06 0.00 0.00 59.70 58.08 3i1r h MET 46 Cb 0.01 0.07 -0.10 0.00 0.06 0.00 0.00 31.60 31.65 3i1r h MET 46 CO -0.12 -0.09 -0.40 0.82 1.06 0.00 0.00 176.91 178.18 3i1r h ILE 47 N -0.45 0.13 -0.03 -1.22 2.04 -1.09 -1.09 117.51 115.81 3i1r h ILE 47 Ca -0.03 0.00 0.02 0.00 1.00 0.00 0.00 64.86 65.85 3i1r h ILE 47 Cb 0.34 0.13 -0.04 0.00 -0.74 0.00 0.00 36.82 36.51 3i1r h ILE 47 CO 0.05 0.00 -0.39 -1.13 0.00 0.00 0.00 178.15 176.68 3i1r h ASN 48 N -0.27 -1.22 -0.96 1.72 -1.24 -1.06 0.26 115.58 112.80 3i1r h ASN 48 Ca 0.16 0.14 0.29 0.00 0.71 0.00 0.00 56.30 57.60 3i1r h ASN 48 Cb 0.57 0.47 -0.17 0.00 0.73 0.00 0.00 38.32 39.91 3i1r h ASN 48 CO -0.61 -0.37 0.17 0.00 -1.29 0.00 0.00 177.43 175.34 3i1r h ALA 49 N -0.69 1.38 -0.60 1.57 0.00 -0.14 1.10 119.26 121.89 3i1r h ALA 49 Ca 0.01 0.30 -0.22 0.00 0.00 0.00 0.00 54.91 55.00 3i1r h ALA 49 Cb 0.51 0.48 -0.13 0.00 0.00 0.00 0.00 17.79 18.65 3i1r h ALA 49 CO -0.28 -0.62 0.20 1.33 0.00 0.00 0.00 179.25 179.88 3i1r n VAL 50 N -5.39 2.77 -0.30 0.00 0.24 -0.87 -4.78 118.33 110.00 3i1r n VAL 50 Ca 0.26 -2.03 0.35 0.00 -2.04 0.00 0.00 64.34 60.88 3i1r n VAL 50 Cb 0.84 -0.35 0.73 0.00 -1.47 0.00 0.00 33.84 33.60 3i1r n VAL 50 CO 0.00 0.00 0.00 0.77 -2.14 0.00 0.00 176.83 175.46 3i1r h SER 51 N 1.78 0.00 -0.00 -1.34 4.64 0.49 -0.69 113.55 118.43 3i1r h SER 51 Ca 0.27 0.00 0.00 0.00 -0.47 0.00 0.00 61.79 61.59 3i1r h SER 51 Cb 2.10 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 64.19 3i1r h SER 51 CO 0.62 0.00 0.00 2.22 -0.87 0.00 0.00 176.83 178.80 3i1r n PHE 52 N -4.03 0.00 -2.76 4.77 -1.74 -1.26 -3.54 117.46 108.90 3i1r n PHE 52 Ca 0.25 -0.00 -0.00 0.00 -0.56 0.00 0.00 57.45 57.14 3i1r n PHE 52 Cb 1.27 0.00 0.06 0.00 1.52 0.00 0.00 39.48 42.34 3i1r n PHE 52 CO 0.00 0.00 0.00 0.00 -0.56 0.00 0.00 176.76 176.20 3i1r n MET 53 N -0.87 1.50 -3.64 3.97 0.00 -0.26 -4.93 117.12 112.88 3i1r n MET 53 Ca 0.20 -2.84 -0.10 0.00 0.00 0.00 0.00 57.70 54.97 3i1r n MET 53 Cb 0.10 -1.00 -0.07 0.00 0.00 0.00 0.00 33.22 32.25 3i1r n MET 53 CO 0.00 0.00 0.00 0.14 0.00 0.00 0.00 175.97 176.11 3i1r s VAL 54 N -2.58 0.00 0.03 3.17 -7.23 -1.23 -4.14 120.40 108.42 3i1r s VAL 54 Ca 0.23 0.00 0.02 0.00 -1.81 0.00 0.00 61.98 60.41 3i1r s VAL 54 Cb 0.35 -1.00 -0.04 0.00 0.56 0.00 0.00 36.38 36.25 3i1r s VAL 54 CO -0.07 0.00 0.06 -0.75 -0.31 0.00 0.00 175.10 174.03 3i1r s LYS 55 N 1.10 2.90 -0.04 4.82 2.20 -0.33 -4.89 119.74 125.49 3i1r s LYS 55 Ca -0.06 -0.61 0.01 0.00 -0.36 0.00 0.00 55.97 54.95 3i1r s LYS 55 Cb -0.05 -2.75 0.02 0.00 -1.51 0.00 0.00 37.83 33.55 3i1r s LYS 55 CO -0.11 0.61 -0.03 0.54 -0.36 0.00 0.00 175.35 176.00 3i1r s VAL 56 N -1.25 0.40 -0.12 4.02 0.11 -1.26 -0.22 120.40 122.08 3i1r s VAL 56 Ca 0.25 -0.03 0.03 0.00 -2.93 0.00 0.00 61.98 59.29 3i1r s VAL 56 Cb -0.12 -0.46 0.00 0.00 -1.53 0.00 0.00 36.38 34.27 3i1r s VAL 56 CO 0.16 0.20 -0.21 -1.61 -3.33 0.00 0.00 175.10 170.31 3i1r s GLU 57 N 1.01 3.09 0.00 1.54 2.02 -0.31 -5.01 118.70 121.05 3i1r s GLU 57 Ca -0.10 -0.84 0.11 0.00 0.02 0.00 0.00 54.97 54.17 3i1r s GLU 57 Cb -0.14 -2.42 0.09 0.00 0.10 0.00 0.00 34.13 31.76 3i1r s GLU 57 CO -0.01 0.10 0.85 -0.85 0.02 0.00 0.00 175.26 175.37