#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3i1r s ARG 2 N 0.00 4.38 -0.33 0.00 3.00 -1.26 -4.98 118.95 119.76 3i1r s ARG 2 Ca 0.00 2.00 -0.05 0.00 -1.00 0.00 0.00 55.73 56.69 3i1r s ARG 2 Cb 0.00 -3.24 0.05 0.00 0.00 0.00 0.00 34.95 31.75 3i1r s ARG 2 CO 0.00 -0.31 0.07 0.08 0.00 0.00 0.00 175.30 175.14 3i1r s VAL 3 N 0.64 3.50 0.00 7.11 1.01 -1.26 -5.04 120.40 126.36 3i1r s VAL 3 Ca 0.60 -1.26 0.00 0.00 0.00 0.00 0.00 61.98 61.32 3i1r s VAL 3 Cb -0.35 -3.01 0.00 0.00 0.00 0.00 0.00 36.38 33.02 3i1r s VAL 3 CO 0.33 -0.18 0.42 2.29 0.00 0.00 0.00 175.10 177.97 3i1r n LYS 4 N 4.74 0.00 -2.50 2.72 2.85 -1.26 -4.95 118.16 119.75 3i1r n LYS 4 Ca -0.12 0.42 -0.03 0.00 -1.05 0.00 0.00 58.31 57.53 3i1r n LYS 4 Cb 0.44 -0.66 -0.03 0.00 -0.65 0.00 0.00 35.03 34.13 3i1r n LYS 4 CO 0.00 0.00 0.00 -2.13 -0.05 0.00 0.00 177.40 175.22 3i1r n ARG 5 N -2.16 -4.94 0.00 -1.58 0.63 -1.26 -4.96 116.66 102.39 3i1r n ARG 5 Ca 0.00 3.65 0.00 0.00 -0.92 0.00 0.00 57.85 60.58 3i1r n ARG 5 Cb 0.00 -4.99 0.00 0.00 0.45 0.00 0.00 32.46 27.92 3i1r n ARG 5 CO 0.00 0.00 0.00 0.41 -2.51 0.00 0.00 177.63 175.53 3i1r n GLY 6 N 1.78 -1.18 0.26 5.14 0.00 -1.26 -4.85 105.19 105.08 3i1r n GLY 6 Ca -0.25 0.48 0.06 0.00 0.00 0.00 0.00 46.02 46.31 3i1r n GLY 6 CO 0.00 0.00 0.00 -0.39 0.00 0.00 0.00 173.32 172.93 3i1r h VAL 7 N 0.00 1.06 0.09 1.61 -1.51 -1.99 0.99 116.25 116.50 3i1r h VAL 7 Ca 0.00 -0.21 -0.30 0.00 -1.23 0.00 0.00 66.70 64.97 3i1r h VAL 7 Cb 0.00 0.99 -0.02 0.00 -2.13 0.00 0.00 31.29 30.13 3i1r h VAL 7 CO 0.00 0.07 -1.53 0.16 -1.23 0.00 0.00 177.57 175.04 3i1r h ILE 8 N 0.12 1.14 0.37 7.19 -0.00 -2.00 -2.81 117.51 121.51 3i1r h ILE 8 Ca 0.03 -2.82 -0.00 0.00 -0.00 0.00 0.00 64.86 62.07 3i1r h ILE 8 Cb 0.08 2.71 -0.02 0.00 -0.00 0.00 0.00 36.82 39.58 3i1r h ILE 8 CO 0.00 0.79 -0.36 0.00 -0.00 0.00 0.00 178.15 178.59 3i1r h ALA 9 N 0.58 -0.77 -0.03 0.16 0.00 -1.03 -3.03 119.26 115.13 3i1r h ALA 9 Ca -0.24 -0.12 -0.07 0.00 0.00 0.00 0.00 54.91 54.48 3i1r h ALA 9 Cb 1.99 0.51 -0.01 0.00 0.00 0.00 0.00 17.79 20.28 3i1r h ALA 9 CO 0.14 -0.97 -0.32 0.07 0.00 0.00 0.00 179.25 178.17 3i1r h ARG 10 N -0.74 0.06 -0.76 0.00 0.11 0.76 -2.01 114.38 111.80 3i1r h ARG 10 Ca -0.03 -0.02 0.12 0.00 0.10 0.00 0.00 59.98 60.16 3i1r h ARG 10 Cb 0.67 -0.00 -0.13 0.00 1.11 0.00 0.00 29.97 31.61 3i1r h ARG 10 CO -0.06 0.38 -0.36 0.00 0.10 0.00 0.00 179.97 180.03 3i1r h ALA 11 N 1.62 0.02 -0.12 0.08 0.00 -1.37 0.11 119.26 119.59 3i1r h ALA 11 Ca 0.01 0.21 0.00 0.00 0.00 0.00 0.00 54.91 55.12 3i1r h ALA 11 Cb 0.60 0.89 -0.01 0.00 0.00 0.00 0.00 17.79 19.28 3i1r h ALA 11 CO 0.04 -0.67 0.08 0.00 0.00 0.00 0.00 179.25 178.70 3i1r h ARG 12 N -0.10 0.16 0.10 0.00 3.08 -1.33 0.12 114.38 116.41 3i1r h ARG 12 Ca 0.28 -0.01 0.02 0.00 0.07 0.00 0.00 59.98 60.34 3i1r h ARG 12 Cb 0.57 -0.03 -0.04 0.00 0.08 0.00 0.00 29.97 30.55 3i1r h ARG 12 CO -0.81 0.12 -0.29 0.45 -1.07 0.00 0.00 179.97 178.37 3i1r h HIS 13 N 0.15 -0.79 -0.90 3.04 3.86 -1.30 -2.33 115.15 116.88 3i1r h HIS 13 Ca 0.04 0.02 0.12 0.00 -1.16 0.00 0.00 60.37 59.39 3i1r h HIS 13 Cb -0.00 0.33 -0.07 0.00 1.06 0.00 0.00 27.41 28.73 3i1r h HIS 13 CO -0.07 -0.39 0.58 -0.22 0.86 0.00 0.00 177.93 178.69 3i1r h LYS 14 N -0.50 0.80 -0.61 2.45 3.64 0.07 0.12 116.57 122.55 3i1r h LYS 14 Ca 0.04 -0.05 0.08 0.00 -1.27 0.00 0.00 60.65 59.45 3i1r h LYS 14 Cb 0.53 -0.18 -0.04 0.00 -0.41 0.00 0.00 32.23 32.14 3i1r h LYS 14 CO -0.18 0.53 0.41 -0.22 -2.27 0.00 0.00 179.45 177.71 3i1r h LYS 15 N 0.83 0.48 0.00 1.90 3.64 -0.27 0.61 116.57 123.76 3i1r h LYS 15 Ca 0.44 -0.03 -0.01 0.00 -1.27 0.00 0.00 60.65 59.78 3i1r h LYS 15 Cb 0.53 -0.11 -0.00 0.00 -0.41 0.00 0.00 32.23 32.24 3i1r h LYS 15 CO -0.20 0.31 -0.33 0.82 -2.27 0.00 0.00 179.45 177.78 3i1r h ILE 16 N 0.49 0.06 -0.62 2.00 5.03 -0.45 -3.28 117.51 120.74 3i1r h ILE 16 Ca 0.27 -1.06 0.09 0.00 -0.12 0.00 0.00 64.86 64.04 3i1r h ILE 16 Cb 0.44 0.13 -0.09 0.00 -3.03 0.00 0.00 36.82 34.26 3i1r h ILE 16 CO -0.08 0.02 -0.27 0.18 -0.68 0.00 0.00 178.15 177.32 3i1r n LEU 17 N -4.67 -0.45 -0.30 1.44 7.99 -0.25 0.76 117.00 121.51 3i1r n LEU 17 Ca -0.05 1.08 0.15 0.00 -0.01 0.00 0.00 56.01 57.18 3i1r n LEU 17 Cb 0.18 -0.23 0.41 0.00 -0.11 0.00 0.00 43.42 43.67 3i1r n LEU 17 CO 0.07 -0.95 1.21 0.50 -1.51 0.00 0.00 177.39 176.71 3i1r h LYS 18 N 0.00 0.60 0.00 3.23 1.63 -0.99 2.23 116.57 123.27 3i1r h LYS 18 Ca 0.19 -0.04 0.00 0.00 -0.85 0.00 0.00 60.65 59.95 3i1r h LYS 18 Cb 0.34 -0.14 0.00 0.00 -0.60 0.00 0.00 32.23 31.84 3i1r h LYS 18 CO -0.61 0.40 0.00 1.04 -3.45 0.00 0.00 179.45 176.83 3i1r n GLN 19 N -4.63 0.04 0.00 1.90 6.02 0.23 -3.04 117.38 117.91 3i1r n GLN 19 Ca 0.21 0.10 0.13 0.00 -0.01 0.00 0.00 57.00 57.44 3i1r n GLN 19 Cb 0.61 -1.50 0.45 0.00 1.02 0.00 0.00 30.24 30.82 3i1r n GLN 19 CO 0.00 0.00 0.00 0.00 -1.01 0.00 0.00 177.06 176.05 3i1r n ALA 20 N -1.47 2.92 -1.77 -1.58 0.00 0.75 -4.90 120.51 114.46 3i1r n ALA 20 Ca 0.06 -0.39 -0.40 0.00 0.00 0.00 0.00 53.44 52.71 3i1r n ALA 20 Cb 0.26 -1.17 0.01 0.00 0.00 0.00 0.00 19.45 18.54 3i1r n ALA 20 CO 0.00 0.00 0.00 0.15 0.00 0.00 0.00 177.50 177.65 3i1r s LYS 21 N -2.39 3.83 0.00 0.00 1.02 -1.17 -1.52 119.74 119.51 3i1r s LYS 21 Ca 0.28 2.42 0.00 0.00 0.02 0.00 0.00 55.97 58.69 3i1r s LYS 21 Cb 0.20 -2.75 0.00 0.00 -0.52 0.00 0.00 37.83 34.76 3i1r s LYS 21 CO 0.47 -0.70 0.00 0.41 -0.92 0.00 0.00 175.35 174.61 3i1r n GLY 22 N 0.57 2.47 3.81 -3.33 0.00 -1.26 -5.04 105.19 102.41 3i1r n GLY 22 Ca 0.04 0.00 -0.34 0.00 0.00 0.00 0.00 46.02 45.72 3i1r n GLY 22 CO 0.00 0.00 0.00 -0.19 0.00 0.00 0.00 173.32 173.13 3i1r s TYR 23 N -2.23 3.40 0.26 1.61 4.12 -0.57 -5.01 117.35 118.93 3i1r s TYR 23 Ca 0.00 1.63 -0.29 0.00 0.02 0.00 0.00 57.07 58.42 3i1r s TYR 23 Cb 0.00 -2.85 -0.09 0.00 -1.52 0.00 0.00 41.96 37.50 3i1r s TYR 23 CO 0.00 -0.03 1.16 -0.47 0.02 0.00 0.00 175.55 176.23 3i1r s TYR 24 N -2.05 3.46 0.00 2.71 5.04 -1.26 -3.53 117.35 121.72 3i1r s TYR 24 Ca 0.59 1.58 0.00 0.00 -2.44 0.00 0.00 57.07 56.80 3i1r s TYR 24 Cb -0.11 -3.38 0.00 0.00 0.35 0.00 0.00 41.96 38.82 3i1r s TYR 24 CO 0.16 -0.92 0.00 0.41 -1.34 0.00 0.00 175.55 173.86 3i1r n GLY 25 N 1.40 3.85 0.12 8.97 0.00 -1.26 -1.78 105.19 116.49 3i1r n GLY 25 Ca 0.00 0.06 0.13 0.00 0.00 0.00 0.00 46.02 46.21 3i1r n GLY 25 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 3i1r n ALA 26 N 12.08 1.98 0.31 4.61 0.00 -1.26 -2.81 120.51 135.41 3i1r n ALA 26 Ca 0.00 0.03 0.19 0.00 0.00 0.00 0.00 53.44 53.66 3i1r n ALA 26 Cb 0.00 -1.43 0.98 0.00 0.00 0.00 0.00 19.45 18.99 3i1r n ALA 26 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.50 177.50 3i1r h ARG 27 N 0.00 0.00 0.00 0.00 3.08 -1.60 0.15 114.38 116.02 3i1r h ARG 27 Ca 0.00 0.00 0.00 0.00 0.07 0.00 0.00 59.98 60.05 3i1r h ARG 27 Cb 0.56 0.00 0.00 0.00 0.08 0.00 0.00 29.97 30.61 3i1r h ARG 27 CO 0.00 0.02 -0.48 -1.13 -1.07 0.00 0.00 179.97 177.31 3i1r n SER 28 N -3.22 0.50 -0.07 7.04 3.41 -1.12 -3.90 113.62 116.25 3i1r n SER 28 Ca -0.02 -0.72 -0.15 0.00 -0.26 0.00 0.00 58.87 57.73 3i1r n SER 28 Cb 0.16 1.01 -0.05 0.00 -0.26 0.00 0.00 64.21 65.07 3i1r n SER 28 CO 0.00 0.00 0.00 0.54 -0.16 0.00 0.00 175.04 175.42 3i1r n ARG 29 N -1.24 0.36 -3.52 4.33 1.74 -0.38 -4.77 116.66 113.19 3i1r n ARG 29 Ca 0.02 0.15 -0.38 0.00 -0.77 0.00 0.00 57.85 56.87 3i1r n ARG 29 Cb 0.15 -1.10 -0.09 0.00 -1.02 0.00 0.00 32.46 30.40 3i1r n ARG 29 CO 0.00 0.00 0.00 0.08 -1.52 0.00 0.00 177.63 176.19 3i1r s VAL 30 N -2.39 5.27 0.26 1.55 1.01 0.40 -4.98 120.40 121.51 3i1r s VAL 30 Ca -0.23 0.41 -0.03 0.00 0.00 0.00 0.00 61.98 62.13 3i1r s VAL 30 Cb 0.07 -3.61 0.24 0.00 0.00 0.00 0.00 36.38 33.08 3i1r s VAL 30 CO 0.29 0.26 1.83 0.22 0.00 0.00 0.00 175.10 177.71 3i1r h TYR 31 N 7.76 1.00 -0.38 5.22 3.20 -1.94 0.39 116.97 132.22 3i1r h TYR 31 Ca -0.36 0.03 0.08 0.00 3.14 0.00 0.00 58.73 61.62 3i1r h TYR 31 Cb 1.17 -0.31 -0.08 0.00 1.54 0.00 0.00 36.73 39.04 3i1r h TYR 31 CO 0.71 0.44 -0.16 -0.09 -1.64 0.00 0.00 178.16 177.41 3i1r h ARG 32 N 0.92 -0.09 0.05 1.82 2.43 -1.94 0.03 114.38 117.61 3i1r h ARG 32 Ca 0.43 0.01 -0.00 0.00 -0.81 0.00 0.00 59.98 59.60 3i1r h ARG 32 Cb 0.34 0.02 0.00 0.00 -0.42 0.00 0.00 29.97 29.91 3i1r h ARG 32 CO -0.23 -0.06 -0.02 0.28 -1.51 0.00 0.00 179.97 178.43 3i1r h VAL 33 N -0.09 1.30 -0.91 0.20 2.07 -1.39 -3.26 116.25 114.16 3i1r h VAL 33 Ca 0.19 -1.33 0.21 0.00 0.82 0.00 0.00 66.70 66.59 3i1r h VAL 33 Cb 0.38 2.15 -0.06 0.00 -1.52 0.00 0.00 31.29 32.23 3i1r h VAL 33 CO -0.44 0.33 0.61 0.00 0.02 0.00 0.00 177.57 178.08 3i1r h ALA 34 N 0.19 2.28 0.58 1.67 0.00 -0.03 -1.65 119.26 122.30 3i1r h ALA 34 Ca -0.01 0.02 -0.03 0.00 0.00 0.00 0.00 54.91 54.89 3i1r h ALA 34 Cb 0.59 -0.01 0.01 0.00 0.00 0.00 0.00 17.79 18.37 3i1r h ALA 34 CO 0.01 -0.57 -0.28 0.35 0.00 0.00 0.00 179.25 178.76 3i1r h PHE 35 N 0.36 -0.73 -0.27 0.00 3.04 -1.04 0.22 116.94 118.52 3i1r h PHE 35 Ca 0.47 -0.02 0.08 0.00 3.98 0.00 0.00 57.97 62.48 3i1r h PHE 35 Cb 1.26 0.24 -0.01 0.00 2.56 0.00 0.00 35.95 39.99 3i1r h PHE 35 CO -0.00 -0.45 0.50 1.96 -2.02 0.00 0.00 178.31 178.30 3i1r h GLN 36 N -0.78 0.00 0.20 1.11 4.20 -1.51 0.44 115.11 118.77 3i1r h GLN 36 Ca -0.08 0.00 -0.34 0.00 0.06 0.00 0.00 58.65 58.29 3i1r h GLN 36 Cb 0.60 0.00 0.02 0.00 0.30 0.00 0.00 27.48 28.40 3i1r h GLN 36 CO 0.13 0.00 -1.61 0.00 -0.67 0.00 0.00 178.83 176.68 3i1r h ALA 37 N 1.25 0.06 -0.00 3.87 0.00 -0.52 -2.86 119.26 121.05 3i1r h ALA 37 Ca 0.13 -1.04 -0.00 0.00 0.00 0.00 0.00 54.91 54.00 3i1r h ALA 37 Cb 1.13 0.37 -0.00 0.00 0.00 0.00 0.00 17.79 19.29 3i1r h ALA 37 CO -0.00 0.89 0.00 0.28 0.00 0.00 0.00 179.25 180.42 3i1r h VAL 38 N 0.06 1.10 -0.10 0.00 2.07 0.16 -2.19 116.25 117.35 3i1r h VAL 38 Ca -0.31 -0.29 0.04 0.00 0.82 0.00 0.00 66.70 66.96 3i1r h VAL 38 Cb 2.07 1.29 -0.05 0.00 -1.52 0.00 0.00 31.29 33.08 3i1r h VAL 38 CO 0.19 0.08 -0.24 0.40 0.02 0.00 0.00 177.57 178.02 3i1r h ILE 39 N -0.12 0.42 -0.70 4.57 2.04 -1.47 0.15 117.51 122.40 3i1r h ILE 39 Ca 0.00 0.00 0.11 0.00 1.00 0.00 0.00 64.86 65.97 3i1r h ILE 39 Cb 0.12 0.42 -0.08 0.00 -0.74 0.00 0.00 36.82 36.54 3i1r h ILE 39 CO -0.00 0.00 0.29 0.50 0.00 0.00 0.00 178.15 178.94 3i1r h LYS 40 N -0.33 0.47 -0.48 2.37 3.64 -1.47 0.44 116.57 121.21 3i1r h LYS 40 Ca 0.09 -0.03 0.09 0.00 -1.27 0.00 0.00 60.65 59.53 3i1r h LYS 40 Cb 0.46 -0.10 -0.10 0.00 -0.41 0.00 0.00 32.23 32.08 3i1r h LYS 40 CO -0.28 0.31 -0.35 0.00 -2.27 0.00 0.00 179.45 176.86 3i1r h ALA 41 N 1.48 -0.17 -0.86 5.00 0.00 -0.24 0.94 119.26 125.41 3i1r h ALA 41 Ca 0.36 0.12 0.13 0.00 0.00 0.00 0.00 54.91 55.52 3i1r h ALA 41 Cb 0.48 0.77 -0.07 0.00 0.00 0.00 0.00 17.79 18.97 3i1r h ALA 41 CO -0.34 -0.73 0.56 0.78 0.00 0.00 0.00 179.25 179.53 3i1r h GLY 42 N -0.23 1.16 0.00 0.00 0.00 0.11 -1.30 103.07 102.81 3i1r h GLY 42 Ca 0.19 -0.30 0.00 0.00 0.00 0.00 0.00 47.33 47.22 3i1r h GLY 42 CO -0.60 0.12 0.00 -1.06 0.00 0.00 0.00 176.54 175.00 3i1r n GLN 43 N -4.54 0.00 -0.34 4.80 6.02 0.27 -2.56 117.38 121.03 3i1r n GLN 43 Ca 0.16 0.49 0.24 0.00 -0.01 0.00 0.00 57.00 57.88 3i1r n GLN 43 Cb 0.42 -1.49 0.47 0.00 1.02 0.00 0.00 30.24 30.66 3i1r n GLN 43 CO 0.00 0.00 0.00 1.88 -1.01 0.00 0.00 177.06 177.93 3i1r h TYR 44 N 0.00 0.91 0.62 1.08 0.99 0.20 -2.41 116.97 118.37 3i1r h TYR 44 Ca 0.00 0.04 -0.03 0.00 2.00 0.00 0.00 58.73 60.74 3i1r h TYR 44 Cb 0.00 -0.24 0.00 0.00 1.00 0.00 0.00 36.73 37.49 3i1r h TYR 44 CO 0.22 -0.14 -0.31 0.00 -0.00 0.00 0.00 178.16 177.93 3i1r h ALA 45 N 1.81 -0.86 -0.54 3.88 0.00 -1.13 0.11 119.26 122.54 3i1r h ALA 45 Ca 0.72 -0.18 0.08 0.00 0.00 0.00 0.00 54.91 55.53 3i1r h ALA 45 Cb 1.66 0.35 -0.07 0.00 0.00 0.00 0.00 17.79 19.73 3i1r h ALA 45 CO -0.57 -0.98 0.17 -0.92 0.00 0.00 0.00 179.25 176.94 3i1r h TYR 46 N -0.85 0.29 -0.45 0.00 3.20 -1.16 0.37 116.97 118.36 3i1r h TYR 46 Ca -0.08 0.03 0.05 0.00 3.14 0.00 0.00 58.73 61.87 3i1r h TYR 46 Cb 0.66 -0.05 -0.05 0.00 1.54 0.00 0.00 36.73 38.84 3i1r h TYR 46 CO -0.04 0.06 0.18 -0.09 -1.64 0.00 0.00 178.16 176.62 3i1r h ARG 47 N 0.33 0.35 0.00 1.82 2.43 -1.17 -2.86 114.38 115.28 3i1r h ARG 47 Ca 0.27 -0.02 0.00 0.00 -0.81 0.00 0.00 59.98 59.42 3i1r h ARG 47 Cb 0.33 -0.08 0.00 0.00 -0.42 0.00 0.00 29.97 29.80 3i1r h ARG 47 CO -0.30 0.23 -0.16 -0.44 -1.51 0.00 0.00 179.97 177.79 3i1r h ASP 48 N 0.36 0.00 -0.19 -3.80 3.45 0.38 -1.77 116.42 114.85 3i1r h ASP 48 Ca 0.21 -0.04 0.05 0.00 0.43 0.00 0.00 57.03 57.69 3i1r h ASP 48 Cb 0.19 0.00 -0.01 0.00 -0.56 0.00 0.00 39.33 38.95 3i1r h ASP 48 CO -0.20 0.02 0.16 0.03 -1.57 0.00 0.00 179.24 177.67 3i1r h ARG 49 N 0.00 0.00 0.14 3.56 3.08 -0.07 0.28 114.38 121.38 3i1r h ARG 49 Ca 0.00 0.00 -0.24 0.00 0.07 0.00 0.00 59.98 59.81 3i1r h ARG 49 Cb 0.82 0.00 0.01 0.00 0.08 0.00 0.00 29.97 30.88 3i1r h ARG 49 CO 0.00 0.00 -1.14 0.00 -1.07 0.00 0.00 179.97 177.76 3i1r h ARG 50 N 0.00 0.29 -0.43 0.04 -0.00 -1.38 -3.36 114.38 109.54 3i1r h ARG 50 Ca 0.09 -0.50 -0.02 0.00 -0.50 0.00 0.00 59.98 59.05 3i1r h ARG 50 Cb 0.40 0.19 -0.02 0.00 0.00 0.00 0.00 29.97 30.54 3i1r h ARG 50 CO -0.00 1.24 0.18 1.96 0.00 0.00 0.00 179.97 183.35 3i1r h GLN 51 N -0.30 0.63 -0.37 0.04 4.20 -1.02 -3.17 115.11 115.12 3i1r h GLN 51 Ca -0.23 -0.11 0.04 0.00 0.06 0.00 0.00 58.65 58.41 3i1r h GLN 51 Cb 1.74 -0.11 -0.05 0.00 0.30 0.00 0.00 27.48 29.36 3i1r h GLN 51 CO 0.12 0.57 -0.28 -0.09 -0.67 0.00 0.00 178.83 178.47 3i1r h ARG 52 N 0.54 -0.08 -0.79 1.46 2.43 -0.61 0.37 114.38 117.70 3i1r h ARG 52 Ca 0.14 0.01 0.33 0.00 -0.81 0.00 0.00 59.98 59.65 3i1r h ARG 52 Cb 0.16 0.02 -0.14 0.00 -0.42 0.00 0.00 29.97 29.59 3i1r h ARG 52 CO -0.01 -0.05 0.42 1.63 -1.51 0.00 0.00 179.97 180.44 3i1r n LYS 53 N -4.07 -0.05 0.06 0.20 4.76 -1.20 -1.29 118.16 116.57 3i1r n LYS 53 Ca -0.00 1.09 -0.03 0.00 -2.87 0.00 0.00 58.31 56.50 3i1r n LYS 53 Cb 0.14 -1.96 -0.02 0.00 -1.84 0.00 0.00 35.03 31.35 3i1r n LYS 53 CO 0.00 0.00 0.00 0.00 -1.37 0.00 0.00 177.40 176.03 3i1r h ARG 54 N 0.00 -0.21 -0.87 1.97 3.08 -0.40 -3.18 114.38 114.77 3i1r h ARG 54 Ca 0.67 0.01 0.13 0.00 0.07 0.00 0.00 59.98 60.87 3i1r h ARG 54 Cb 1.77 0.05 -0.14 0.00 0.08 0.00 0.00 29.97 31.73 3i1r h ARG 54 CO -0.61 -0.14 -0.40 1.96 -1.07 0.00 0.00 179.97 179.71 3i1r h GLN 55 N -0.81 -0.05 0.03 0.04 4.20 0.42 -2.21 115.11 116.72 3i1r h GLN 55 Ca -0.02 0.00 -0.00 0.00 0.06 0.00 0.00 58.65 58.69 3i1r h GLN 55 Cb 0.17 0.01 -0.00 0.00 0.30 0.00 0.00 27.48 27.96 3i1r h GLN 55 CO 0.04 -0.04 -0.04 0.74 -0.67 0.00 0.00 178.83 178.86 3i1r h PHE 56 N -0.06 -0.12 -0.16 2.96 -1.00 -1.38 0.21 116.94 117.40 3i1r h PHE 56 Ca 0.29 0.00 0.01 0.00 2.81 0.00 0.00 57.97 61.09 3i1r h PHE 56 Cb 0.57 0.05 -0.02 0.00 3.61 0.00 0.00 35.95 40.16 3i1r h PHE 56 CO -0.82 -0.05 -0.09 -2.13 -1.61 0.00 0.00 178.31 173.60 3i1r n ARG 57 N -2.60 -0.07 0.27 1.51 0.63 -0.87 0.20 116.66 115.73 3i1r n ARG 57 Ca -0.01 0.45 0.13 0.00 -0.92 0.00 0.00 57.85 57.50 3i1r n ARG 57 Cb 0.04 -0.66 0.82 0.00 0.45 0.00 0.00 32.46 33.11 3i1r n ARG 57 CO 0.00 0.00 0.00 -0.56 -2.51 0.00 0.00 177.63 174.56 3i1r h GLN 58 N 0.00 0.00 0.09 -0.14 3.07 -1.02 1.08 115.11 118.19 3i1r h GLN 58 Ca 0.02 0.00 -0.00 0.00 0.09 0.00 0.00 58.65 58.76 3i1r h GLN 58 Cb 0.06 0.00 0.00 0.00 0.08 0.00 0.00 27.48 27.62 3i1r h GLN 58 CO -0.15 0.00 -0.05 1.25 0.09 0.00 0.00 178.83 179.98 3i1r h LEU 59 N 0.00 -0.11 -0.50 0.06 7.12 0.43 -2.28 115.31 120.03 3i1r h LEU 59 Ca 0.01 -0.42 0.10 0.00 0.13 0.00 0.00 57.88 57.70 3i1r h LEU 59 Cb 0.06 0.03 -0.09 0.00 -0.53 0.00 0.00 40.66 40.13 3i1r h LEU 59 CO -0.00 0.40 -0.05 -0.50 -0.13 0.00 0.00 178.44 178.16 3i1r h TRP 60 N -0.65 -0.13 -0.69 1.25 6.55 0.46 -1.07 115.95 121.68 3i1r h TRP 60 Ca -0.01 0.04 0.06 0.00 0.95 0.00 0.00 58.89 59.93 3i1r h TRP 60 Cb 0.52 0.13 -0.06 0.00 -0.86 0.00 0.00 29.16 28.90 3i1r h TRP 60 CO 0.09 -0.16 0.39 0.82 -1.05 0.00 0.00 178.44 178.53 3i1r h ILE 61 N 0.06 0.98 -0.59 1.49 2.04 -0.35 -1.41 117.51 119.73 3i1r h ILE 61 Ca 0.25 -0.25 0.10 0.00 1.00 0.00 0.00 64.86 65.96 3i1r h ILE 61 Cb 0.38 0.20 -0.08 0.00 -0.74 0.00 0.00 36.82 36.59 3i1r h ILE 61 CO -0.46 0.13 0.18 0.00 0.00 0.00 0.00 178.15 178.00 3i1r h ALA 62 N 1.35 0.73 -0.15 1.87 0.00 -0.58 0.38 119.26 122.86 3i1r h ALA 62 Ca 0.31 0.10 -0.09 0.00 0.00 0.00 0.00 54.91 55.23 3i1r h ALA 62 Cb 0.18 0.10 0.00 0.00 0.00 0.00 0.00 17.79 18.07 3i1r h ALA 62 CO -0.18 -0.24 -0.26 0.07 0.00 0.00 0.00 179.25 178.64 3i1r h ARG 63 N 0.34 0.44 -0.54 0.00 -0.00 -1.17 -2.62 114.38 110.82 3i1r h ARG 63 Ca 0.30 -0.27 0.07 0.00 -0.00 0.00 0.00 59.98 60.08 3i1r h ARG 63 Cb 0.40 0.03 -0.06 0.00 -0.00 0.00 0.00 29.97 30.35 3i1r h ARG 63 CO -0.34 0.87 0.23 0.82 -0.00 0.00 0.00 179.97 181.56 3i1r h ILE 64 N 0.05 0.87 -0.67 0.08 2.04 -0.44 0.24 117.51 119.68 3i1r h ILE 64 Ca 0.01 -0.15 0.10 0.00 1.00 0.00 0.00 64.86 65.81 3i1r h ILE 64 Cb 0.84 0.39 -0.07 0.00 -0.74 0.00 0.00 36.82 37.24 3i1r h ILE 64 CO 0.06 0.08 0.30 -1.13 0.00 0.00 0.00 178.15 177.46 3i1r h ASN 65 N 0.44 0.35 -0.22 1.72 -0.00 -0.91 -2.17 115.58 114.79 3i1r h ASN 65 Ca 0.26 0.07 0.02 0.00 -0.00 0.00 0.00 56.30 56.65 3i1r h ASN 65 Cb 0.24 0.02 -0.02 0.00 -0.00 0.00 0.00 38.32 38.55 3i1r h ASN 65 CO -0.22 0.20 0.07 0.00 -0.00 0.00 0.00 177.43 177.48 3i1r h ALA 66 N 1.43 0.25 -1.15 1.57 0.00 -0.17 0.20 119.26 121.39 3i1r h ALA 66 Ca 0.33 0.03 0.00 0.00 0.00 0.00 0.00 54.91 55.27 3i1r h ALA 66 Cb 0.39 0.01 0.00 0.00 0.00 0.00 0.00 17.79 18.19 3i1r h ALA 66 CO -0.29 -0.35 0.00 0.00 0.00 0.00 0.00 179.25 178.61 3i1r n ALA 67 N -2.25 -0.27 -0.37 0.00 0.00 -0.67 -0.76 120.51 116.19 3i1r n ALA 67 Ca -0.02 0.00 0.00 0.00 0.00 0.00 0.00 53.44 53.42 3i1r n ALA 67 Cb 0.08 0.05 0.00 0.00 0.00 0.00 0.00 19.45 19.58 3i1r n ALA 67 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.50 177.50 3i1r n ALA 68 N -1.52 0.00 -0.09 0.00 0.00 -0.86 0.29 120.51 118.34 3i1r n ALA 68 Ca 0.00 0.00 0.04 0.00 0.00 0.00 0.00 53.44 53.48 3i1r n ALA 68 Cb 0.00 0.22 0.08 0.00 0.00 0.00 0.00 19.45 19.74 3i1r n ALA 68 CO 0.00 0.00 0.00 -2.13 0.00 0.00 0.00 177.50 175.37 3i1r n ARG 69 N -1.54 -0.02 0.22 0.00 3.00 0.71 0.52 116.66 119.55 3i1r n ARG 69 Ca 0.00 0.37 0.08 0.00 -0.00 0.00 0.00 57.85 58.30 3i1r n ARG 69 Cb 0.00 -0.60 0.51 0.00 0.00 0.00 0.00 32.46 32.37 3i1r n ARG 69 CO 0.00 0.00 0.00 0.37 0.00 0.00 0.00 177.63 178.00 3i1r h GLN 70 N 0.00 0.00 -0.81 -0.14 5.75 0.66 -2.45 115.11 118.11 3i1r h GLN 70 Ca 0.15 0.00 -0.32 0.00 -0.15 0.00 0.00 58.65 58.34 3i1r h GLN 70 Cb 0.32 0.00 -0.19 0.00 1.07 0.00 0.00 27.48 28.68 3i1r h GLN 70 CO -0.23 0.25 0.39 0.09 -2.65 0.00 0.00 178.83 176.68 3i1r n ASN 71 N -3.71 4.38 -0.96 -0.69 3.02 2.00 -4.91 115.26 114.39 3i1r n ASN 71 Ca -0.01 -3.38 -0.06 0.00 -0.03 0.00 0.00 54.58 51.10 3i1r n ASN 71 Cb 0.37 -0.77 0.01 0.00 -0.61 0.00 0.00 39.78 38.77 3i1r n ASN 71 CO 0.00 0.00 0.00 0.61 -2.62 0.00 0.00 177.26 175.25 3i1r n GLY 72 N -0.54 0.31 3.13 7.41 0.00 -0.92 -5.03 105.19 109.55 3i1r n GLY 72 Ca 0.47 -0.55 -0.12 0.00 0.00 0.00 0.00 46.02 45.82 3i1r n GLY 72 CO 0.00 0.00 0.00 -1.50 0.00 0.00 0.00 173.32 171.82 3i1r s ILE 73 N -2.63 0.04 0.69 -0.61 1.10 -1.22 -4.99 121.20 113.58 3i1r s ILE 73 Ca 0.07 -0.36 -0.11 0.00 -0.51 0.00 0.00 60.65 59.74 3i1r s ILE 73 Cb -0.03 -0.41 0.00 0.00 0.15 0.00 0.00 42.46 42.17 3i1r s ILE 73 CO 0.09 -0.20 1.07 -0.94 -2.11 0.00 0.00 174.94 172.85 3i1r s SER 74 N -0.74 5.56 0.06 4.50 1.04 -1.26 -0.26 113.70 122.60 3i1r s SER 74 Ca -0.08 1.34 -0.24 0.00 0.48 0.00 0.00 55.95 57.45 3i1r s SER 74 Cb -0.05 -2.23 -0.16 0.00 0.10 0.00 0.00 66.02 63.68 3i1r s SER 74 CO 0.01 -1.29 1.60 0.22 0.98 0.00 0.00 173.24 174.76 3i1r h TYR 75 N -0.62 0.02 0.00 5.02 3.20 -1.91 0.03 116.97 122.72 3i1r h TYR 75 Ca -0.45 -0.00 0.00 0.00 3.14 0.00 0.00 58.73 61.42 3i1r h TYR 75 Cb 1.23 -0.01 0.00 0.00 1.54 0.00 0.00 36.73 39.49 3i1r h TYR 75 CO 0.57 0.16 0.00 0.43 -1.64 0.00 0.00 178.16 177.68 3i1r n SER 76 N -5.00 0.00 -0.35 -2.11 7.64 -1.26 -1.46 113.62 111.08 3i1r n SER 76 Ca -0.07 0.66 0.05 0.00 1.01 0.00 0.00 58.87 60.51 3i1r n SER 76 Cb 0.10 -0.16 0.12 0.00 -1.01 0.00 0.00 64.21 63.26 3i1r n SER 76 CO 0.00 0.00 0.00 0.11 -3.01 0.00 0.00 175.04 172.14 3i1r h LYS 77 N 0.00 -0.00 -0.09 1.43 1.57 -1.94 -1.97 116.57 115.58 3i1r h LYS 77 Ca 0.00 0.00 0.02 0.00 -1.87 0.00 0.00 60.65 58.80 3i1r h LYS 77 Cb 0.00 0.00 -0.04 0.00 0.08 0.00 0.00 32.23 32.27 3i1r h LYS 77 CO 0.00 -0.00 -0.35 0.35 -0.57 0.00 0.00 179.45 178.88 3i1r h PHE 78 N -0.00 -1.04 -0.31 -1.35 -0.00 -0.42 0.48 116.94 114.28 3i1r h PHE 78 Ca 0.45 0.04 0.06 0.00 -0.00 0.00 0.00 57.97 58.52 3i1r h PHE 78 Cb 0.69 0.47 -0.06 0.00 -0.00 0.00 0.00 35.95 37.05 3i1r h PHE 78 CO -0.76 -0.35 -0.09 0.82 -0.00 0.00 0.00 178.31 177.93 3i1r h ILE 79 N -0.38 0.66 -0.66 1.41 1.08 -0.50 -0.35 117.51 118.77 3i1r h ILE 79 Ca 0.02 0.00 0.11 0.00 -0.39 0.00 0.00 64.86 64.60 3i1r h ILE 79 Cb 0.44 0.66 -0.08 0.00 -3.07 0.00 0.00 36.82 34.77 3i1r h ILE 79 CO -0.28 0.00 0.26 -1.13 -0.69 0.00 0.00 178.15 176.30 3i1r h ASN 80 N -0.02 0.25 -0.41 1.72 -0.00 -0.98 0.47 115.58 116.62 3i1r h ASN 80 Ca 0.15 0.09 0.05 0.00 -0.00 0.00 0.00 56.30 56.59 3i1r h ASN 80 Cb 0.25 0.06 -0.05 0.00 -0.00 0.00 0.00 38.32 38.59 3i1r h ASN 80 CO -0.33 0.13 0.12 1.23 -0.00 0.00 0.00 177.43 178.58 3i1r h GLY 81 N 0.43 0.51 1.04 1.57 0.00 0.06 0.33 103.07 107.01 3i1r h GLY 81 Ca 0.34 -0.06 -0.05 0.00 0.00 0.00 0.00 47.33 47.56 3i1r h GLY 81 CO -0.34 0.00 0.25 1.41 0.00 0.00 0.00 176.54 177.87 3i1r h LEU 82 N 0.27 1.01 0.25 3.11 3.38 0.83 2.45 115.31 126.61 3i1r h LEU 82 Ca 0.19 -0.19 -0.01 0.00 0.09 0.00 0.00 57.88 57.96 3i1r h LEU 82 Cb 0.20 -0.26 0.00 0.00 0.09 0.00 0.00 40.66 40.69 3i1r h LEU 82 CO -0.21 0.93 -0.12 0.50 0.09 0.00 0.00 178.44 179.63 3i1r h LYS 83 N 1.03 -0.32 -0.58 1.13 3.64 0.35 -2.45 116.57 119.37 3i1r h LYS 83 Ca 0.23 0.02 -0.08 0.00 -1.27 0.00 0.00 60.65 59.55 3i1r h LYS 83 Cb 0.26 0.07 -0.02 0.00 -0.41 0.00 0.00 32.23 32.13 3i1r h LYS 83 CO -0.01 -0.15 0.03 0.87 -2.27 0.00 0.00 179.45 177.92 3i1r h LYS 84 N -0.43 0.98 -5.81 1.90 1.57 -0.07 -3.37 116.57 111.33 3i1r h LYS 84 Ca -0.03 -0.28 -0.66 0.00 -1.87 0.00 0.00 60.65 57.80 3i1r h LYS 84 Cb 0.33 -0.11 -0.03 0.00 0.08 0.00 0.00 32.23 32.50 3i1r h LYS 84 CO 0.06 0.94 1.45 0.00 -0.57 0.00 0.00 179.45 181.33 3i1r n ALA 85 N -2.48 0.65 -0.02 3.86 0.00 0.82 -3.84 120.51 119.51 3i1r n ALA 85 Ca 0.03 -0.07 0.00 0.00 0.00 0.00 0.00 53.44 53.40 3i1r n ALA 85 Cb 0.31 -2.40 0.00 0.00 0.00 0.00 0.00 19.45 17.37 3i1r n ALA 85 CO 0.00 0.00 0.00 0.43 0.00 0.00 0.00 177.50 177.93 3i1r n SER 86 N 9.60 0.00 0.00 0.00 7.64 -1.26 -2.32 113.62 127.27 3i1r n SER 86 Ca 0.49 0.00 0.00 0.00 1.01 0.00 0.00 58.87 60.37 3i1r n SER 86 Cb 0.13 0.00 0.00 0.00 -1.01 0.00 0.00 64.21 63.33 3i1r n SER 86 CO 0.00 0.00 0.00 0.52 -3.01 0.00 0.00 175.04 172.55 3i1r n VAL 87 N 0.17 0.00 -2.51 0.44 0.31 -1.25 -4.78 118.33 110.71 3i1r n VAL 87 Ca 0.00 0.00 -0.05 0.00 -0.01 0.00 0.00 64.34 64.28 3i1r n VAL 87 Cb 0.00 0.00 0.01 0.00 -0.91 0.00 0.00 33.84 32.94 3i1r n VAL 87 CO 0.00 0.00 0.00 1.21 -1.32 0.00 0.00 176.83 176.72 3i1r n GLU 88 N 0.00 -1.94 -4.33 5.55 0.00 -0.98 -4.24 120.64 114.71 3i1r n GLU 88 Ca 0.00 1.81 -0.31 0.00 0.00 0.00 0.00 57.16 58.66 3i1r n GLU 88 Cb 0.00 -4.63 -0.10 0.00 0.00 0.00 0.00 31.44 26.71 3i1r n GLU 88 CO 0.00 0.00 0.00 0.96 0.00 0.00 0.00 177.13 178.09 3i1r s ILE 89 N -2.08 3.57 0.00 6.31 -4.36 -1.26 -4.51 121.20 118.87 3i1r s ILE 89 Ca 0.16 -1.01 0.00 0.00 -0.26 0.00 0.00 60.65 59.54 3i1r s ILE 89 Cb -0.05 -2.62 0.00 0.00 1.25 0.00 0.00 42.46 41.04 3i1r s ILE 89 CO 0.59 0.24 0.00 -0.67 0.24 0.00 0.00 174.94 175.34 3i1r n ASP 90 N 1.07 0.00 -4.37 4.36 -0.08 -1.26 -5.16 116.55 111.11 3i1r n ASP 90 Ca -0.14 0.00 -0.41 0.00 -1.51 0.00 0.00 54.79 52.73 3i1r n ASP 90 Cb 0.52 0.00 0.01 0.00 2.34 0.00 0.00 41.12 43.99 3i1r n ASP 90 CO 0.00 0.00 0.00 0.54 0.12 0.00 0.00 177.20 177.86 3i1r n ARG 91 N 0.00 0.27 -0.05 -0.67 1.74 -1.26 -4.72 116.66 111.97 3i1r n ARG 91 Ca 0.00 0.10 -0.14 0.00 -0.77 0.00 0.00 57.85 57.04 3i1r n ARG 91 Cb 0.00 -1.27 -0.07 0.00 -1.02 0.00 0.00 32.46 30.10 3i1r n ARG 91 CO 0.00 0.00 0.00 0.87 -1.52 0.00 0.00 177.63 176.98 3i1r h LYS 92 N 0.47 0.50 -0.73 5.56 1.57 -1.99 0.62 116.57 122.57 3i1r h LYS 92 Ca -0.39 -0.34 0.21 0.00 -1.87 0.00 0.00 60.65 58.26 3i1r h LYS 92 Cb 1.42 0.05 -0.03 0.00 0.08 0.00 0.00 32.23 33.75 3i1r h LYS 92 CO 0.48 0.95 0.57 0.97 -0.57 0.00 0.00 179.45 181.85 3i1r h ILE 93 N 0.13 0.53 0.00 1.86 2.10 -1.93 -1.52 117.51 118.68 3i1r h ILE 93 Ca 0.00 0.00 -0.20 0.00 1.08 0.00 0.00 64.86 65.74 3i1r h ILE 93 Cb 0.94 0.59 -0.03 0.00 -1.09 0.00 0.00 36.82 37.23 3i1r h ILE 93 CO 0.08 0.00 -1.41 0.25 -1.08 0.00 0.00 178.15 175.99 3i1r h LEU 94 N 0.00 0.00 -5.00 2.19 7.12 -1.63 -3.06 115.31 114.93 3i1r h LEU 94 Ca 0.35 0.00 -0.21 0.00 0.13 0.00 0.00 57.88 58.15 3i1r h LEU 94 Cb 1.48 0.00 -0.01 0.00 -0.53 0.00 0.00 40.66 41.60 3i1r h LEU 94 CO -0.00 0.73 1.19 0.00 -0.13 0.00 0.00 178.44 180.23 3i1r n ALA 95 N -2.43 3.91 0.71 1.25 0.00 0.12 -2.74 120.51 121.32 3i1r n ALA 95 Ca -0.10 -1.29 0.08 0.00 0.00 0.00 0.00 53.44 52.12 3i1r n ALA 95 Cb 0.90 -2.60 -0.10 0.00 0.00 0.00 0.00 19.45 17.66 3i1r n ALA 95 CO 0.00 0.00 0.00 -0.40 0.00 0.00 0.00 177.50 177.10 3i1r n ASP 96 N 3.51 0.80 0.13 0.00 3.85 -1.16 -4.08 116.55 119.60 3i1r n ASP 96 Ca 0.29 -0.81 0.05 0.00 -0.71 0.00 0.00 54.79 53.61 3i1r n ASP 96 Cb 0.29 1.06 0.27 0.00 -1.35 0.00 0.00 41.12 41.39 3i1r n ASP 96 CO 0.00 0.00 0.00 2.30 -1.01 0.00 0.00 177.20 178.49 3i1r n ILE 97 N -1.44 0.68 0.26 2.12 -6.64 -1.11 0.21 119.36 113.43 3i1r n ILE 97 Ca 0.03 0.70 0.14 0.00 -1.77 0.00 0.00 62.75 61.84 3i1r n ILE 97 Cb 0.27 -1.70 0.65 0.00 -1.44 0.00 0.00 39.64 37.42 3i1r n ILE 97 CO 0.00 0.00 0.00 0.00 -1.77 0.00 0.00 176.55 174.78 3i1r h ALA 98 N 1.12 1.09 0.00 -1.28 0.00 -1.85 -1.86 119.26 116.48 3i1r h ALA 98 Ca 0.00 -0.11 -0.38 0.00 0.00 0.00 0.00 54.91 54.42 3i1r h ALA 98 Cb 0.61 -0.02 -0.07 0.00 0.00 0.00 0.00 17.79 18.32 3i1r h ALA 98 CO 0.00 0.15 -2.42 0.28 0.00 0.00 0.00 179.25 177.26 3i1r n VAL 99 N -3.36 1.46 0.93 0.00 0.31 0.56 -4.72 118.33 113.51 3i1r n VAL 99 Ca -0.01 -0.68 0.10 0.00 -0.01 0.00 0.00 64.34 63.74 3i1r n VAL 99 Cb 0.32 -1.06 -0.07 0.00 -0.91 0.00 0.00 33.84 32.12 3i1r n VAL 99 CO 0.00 0.00 0.00 0.49 -1.32 0.00 0.00 176.83 176.00 3i1r n PHE 100 N -3.07 0.00 -2.90 3.52 0.99 -1.05 -4.67 117.46 110.29 3i1r n PHE 100 Ca -0.40 0.00 -0.11 0.00 -0.00 0.00 0.00 57.45 56.94 3i1r n PHE 100 Cb 1.06 0.00 -0.00 0.00 -1.00 0.00 0.00 39.48 39.54 3i1r n PHE 100 CO 0.00 0.00 0.00 -3.47 -0.00 0.00 0.00 176.76 173.29 3i1r n ASP 101 N -0.88 -2.43 0.32 4.37 4.64 -0.70 -5.02 116.55 116.85 3i1r n ASP 101 Ca 0.06 -2.95 0.21 0.00 -1.38 0.00 0.00 54.79 50.73 3i1r n ASP 101 Cb 0.36 1.18 1.08 0.00 -1.04 0.00 0.00 41.12 42.70 3i1r n ASP 101 CO 0.00 0.00 0.00 0.11 -0.82 0.00 0.00 177.20 176.49 3i1r h LYS 102 N 4.62 0.00 0.10 -0.67 1.57 -1.83 -1.05 116.57 119.30 3i1r h LYS 102 Ca 0.02 0.00 -0.26 0.00 -1.87 0.00 0.00 60.65 58.54 3i1r h LYS 102 Cb 1.03 0.00 -0.00 0.00 0.08 0.00 0.00 32.23 33.34 3i1r h LYS 102 CO 0.22 0.01 -1.17 0.28 -0.57 0.00 0.00 179.45 178.22 3i1r h VAL 103 N 0.00 1.53 0.00 0.50 2.07 -1.95 -2.66 116.25 115.74 3i1r h VAL 103 Ca -0.00 -3.07 -0.05 0.00 0.82 0.00 0.00 66.70 64.40 3i1r h VAL 103 Cb 0.12 2.88 -0.01 0.00 -1.52 0.00 0.00 31.29 32.77 3i1r h VAL 103 CO 0.00 0.89 -0.22 0.00 0.02 0.00 0.00 177.57 178.27 3i1r h ALA 104 N 0.67 0.95 0.59 1.67 0.00 -1.53 -2.81 119.26 118.80 3i1r h ALA 104 Ca -0.11 -0.20 -0.03 0.00 0.00 0.00 0.00 54.91 54.57 3i1r h ALA 104 Cb 1.90 -0.03 0.01 0.00 0.00 0.00 0.00 17.79 19.66 3i1r h ALA 104 CO 0.19 0.27 -0.28 0.35 0.00 0.00 0.00 179.25 179.78 3i1r h PHE 105 N 0.00 -0.73 -1.00 0.00 3.04 -1.28 -2.65 116.94 114.33 3i1r h PHE 105 Ca -0.00 -0.02 0.37 0.00 3.98 0.00 0.00 57.97 62.30 3i1r h PHE 105 Cb 0.88 0.24 -0.17 0.00 2.56 0.00 0.00 35.95 39.46 3i1r h PHE 105 CO 0.00 -0.45 0.52 1.15 -2.02 0.00 0.00 178.31 177.50 3i1r h THR 106 N -1.13 0.12 -0.63 4.41 2.02 -1.53 1.13 112.91 117.29 3i1r h THR 106 Ca -0.08 -0.04 0.08 0.00 0.77 0.00 0.00 66.41 67.14 3i1r h THR 106 Cb 0.60 -0.02 -0.06 0.00 -1.74 0.00 0.00 68.15 66.93 3i1r h THR 106 CO 0.13 0.02 0.30 0.00 0.37 0.00 0.00 175.52 176.34 3i1r h ALA 107 N 1.94 0.84 0.44 6.16 0.00 -1.29 0.44 119.26 127.80 3i1r h ALA 107 Ca 0.79 0.05 -0.02 0.00 0.00 0.00 0.00 54.91 55.73 3i1r h ALA 107 Cb 1.96 -0.03 0.00 0.00 0.00 0.00 0.00 17.79 19.73 3i1r h ALA 107 CO -0.71 -0.09 -0.21 -0.07 0.00 0.00 0.00 179.25 178.16 3i1r h LEU 108 N 0.53 -0.50 -0.97 0.00 3.38 0.16 -0.82 115.31 117.08 3i1r h LEU 108 Ca 0.31 -0.03 0.27 0.00 0.09 0.00 0.00 57.88 58.51 3i1r h LEU 108 Cb 0.31 0.13 -0.13 0.00 0.09 0.00 0.00 40.66 41.05 3i1r h LEU 108 CO -0.25 -0.29 0.52 0.58 0.09 0.00 0.00 178.44 179.09 3i1r h VAL 109 N -0.69 0.43 0.26 1.22 2.07 -0.21 0.71 116.25 120.04 3i1r h VAL 109 Ca -0.06 -0.15 -0.01 0.00 0.82 0.00 0.00 66.70 67.30 3i1r h VAL 109 Cb 0.50 -0.04 0.00 0.00 -1.52 0.00 0.00 31.29 30.23 3i1r h VAL 109 CO 0.10 0.08 -0.13 -0.33 0.02 0.00 0.00 177.57 177.31 3i1r h GLU 110 N 0.44 -0.34 -0.79 1.57 4.39 0.21 0.32 114.58 120.38 3i1r h GLU 110 Ca 0.65 0.02 0.17 0.00 0.34 0.00 0.00 59.36 60.54 3i1r h GLU 110 Cb 1.33 0.08 -0.11 0.00 -0.10 0.00 0.00 28.75 29.95 3i1r h GLU 110 CO -0.54 -0.20 0.29 -0.22 -1.16 0.00 0.00 179.01 177.18 3i1r h LYS 111 N -0.39 0.38 0.25 2.33 1.63 0.14 -0.66 116.57 120.25 3i1r h LYS 111 Ca -0.04 -0.02 -0.01 0.00 -0.85 0.00 0.00 60.65 59.73 3i1r h LYS 111 Cb 0.30 -0.09 0.00 0.00 -0.60 0.00 0.00 32.23 31.85 3i1r h LYS 111 CO 0.06 0.25 -0.12 0.00 -3.45 0.00 0.00 179.45 176.19 3i1r h ALA 112 N 1.61 -0.33 -0.90 5.00 0.00 0.45 -2.89 119.26 122.20 3i1r h ALA 112 Ca 0.45 -0.20 0.21 0.00 0.00 0.00 0.00 54.91 55.37 3i1r h ALA 112 Cb 0.75 0.13 -0.12 0.00 0.00 0.00 0.00 17.79 18.55 3i1r h ALA 112 CO -0.46 -0.45 0.43 0.87 0.00 0.00 0.00 179.25 179.63 3i1r h LYS 113 N -0.80 0.46 0.00 0.00 1.57 -0.02 -2.45 116.57 115.33 3i1r h LYS 113 Ca -0.03 -0.03 0.00 0.00 -1.87 0.00 0.00 60.65 58.72 3i1r h LYS 113 Cb 0.51 -0.10 0.00 0.00 0.08 0.00 0.00 32.23 32.72 3i1r h LYS 113 CO 0.06 0.31 0.00 0.00 -0.57 0.00 0.00 179.45 179.24 3i1r n ALA 114 N -2.46 -0.24 0.02 3.86 0.00 -0.28 -1.55 120.51 119.85 3i1r n ALA 114 Ca 0.21 0.00 0.01 0.00 0.00 0.00 0.00 53.44 53.66 3i1r n ALA 114 Cb 0.61 0.00 0.03 0.00 0.00 0.00 0.00 19.45 20.09 3i1r n ALA 114 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.50 177.50 3i1r n ALA 115 N -1.25 0.31 -0.06 0.00 0.00 -1.10 0.17 120.51 118.59 3i1r n ALA 115 Ca 0.00 0.01 -0.05 0.00 0.00 0.00 0.00 53.44 53.40 3i1r n ALA 115 Cb 0.00 -0.32 -0.15 0.00 0.00 0.00 0.00 19.45 18.98 3i1r n ALA 115 CO 0.00 0.00 0.00 -0.11 0.00 0.00 0.00 177.50 177.39 3i1r n LEU 116 N -1.26 0.23 0.00 0.00 7.94 -0.93 -4.74 117.00 118.24 3i1r n LEU 116 Ca -0.00 0.10 0.00 0.00 -1.11 0.00 0.00 56.01 55.00 3i1r n LEU 116 Cb 0.37 0.32 0.00 0.00 0.53 0.00 0.00 43.42 44.65 3i1r n LEU 116 CO 0.00 0.36 0.08 0.00 -1.11 0.00 0.00 177.39 176.73