#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3i1r n GLU 2 N 0.00 0.55 -1.26 0.03 1.02 -1.26 -4.22 120.64 115.51 3i1r n GLU 2 Ca 0.00 0.55 0.00 0.00 -0.02 0.00 0.00 57.16 57.69 3i1r n GLU 2 Cb 0.00 -1.73 0.00 0.00 -0.02 0.00 0.00 31.44 29.69 3i1r n GLU 2 CO 0.00 0.00 0.00 -2.37 1.18 0.00 0.00 177.13 175.94 3i1r n THR 3 N -4.44 0.00 -4.18 2.62 5.66 -1.26 -3.33 114.28 109.35 3i1r n THR 3 Ca -0.31 0.00 -0.08 0.00 -3.05 0.00 0.00 64.05 60.61 3i1r n THR 3 Cb 0.65 -0.55 -0.02 0.00 -1.55 0.00 0.00 70.33 68.86 3i1r n THR 3 CO 0.00 0.00 0.00 2.30 -3.05 0.00 0.00 175.07 174.32 3i1r n ILE 4 N 1.41 0.00 -3.55 1.09 -5.35 -1.26 -2.91 119.36 108.78 3i1r n ILE 4 Ca 0.00 -0.67 -0.11 0.00 -0.27 0.00 0.00 62.75 61.70 3i1r n ILE 4 Cb 0.00 0.19 -0.04 0.00 -1.74 0.00 0.00 39.64 38.04 3i1r n ILE 4 CO 0.00 0.00 0.00 0.00 -1.76 0.00 0.00 176.55 174.79 3i1r s ALA 5 N -2.28 -1.89 -0.06 -1.28 0.00 -0.41 -4.76 121.76 111.08 3i1r s ALA 5 Ca 0.03 1.43 -0.17 0.00 0.00 0.00 0.00 51.96 53.25 3i1r s ALA 5 Cb 0.00 -0.38 0.04 0.00 0.00 0.00 0.00 23.12 22.78 3i1r s ALA 5 CO 0.02 -0.41 0.40 -1.59 0.00 0.00 0.00 175.76 174.18 3i1r s LYS 6 N -1.59 0.68 -0.25 0.00 -2.85 -1.26 -1.41 119.74 113.06 3i1r s LYS 6 Ca -0.01 0.09 -0.04 0.00 -1.00 0.00 0.00 55.97 55.00 3i1r s LYS 6 Cb -0.01 0.31 0.00 0.00 -2.06 0.00 0.00 37.83 36.08 3i1r s LYS 6 CO -0.00 -0.17 -0.01 -1.58 0.10 0.00 0.00 175.35 173.68 3i1r s HIS 7 N -0.89 3.04 0.03 1.78 5.65 -0.20 -4.96 115.29 119.73 3i1r s HIS 7 Ca -0.10 -1.08 -0.00 0.00 0.25 0.00 0.00 55.06 54.13 3i1r s HIS 7 Cb -0.04 -2.14 -0.04 0.00 -1.18 0.00 0.00 32.58 29.19 3i1r s HIS 7 CO 0.04 -0.59 0.14 1.03 -0.65 0.00 0.00 174.74 174.71 3i1r s ARG 8 N 1.45 3.21 -1.57 2.88 0.52 -1.26 0.74 118.95 124.91 3i1r s ARG 8 Ca 0.04 -0.48 -0.12 0.00 -0.52 0.00 0.00 55.73 54.64 3i1r s ARG 8 Cb -0.16 -2.93 0.10 0.00 0.52 0.00 0.00 34.95 32.48 3i1r s ARG 8 CO -0.02 0.63 0.77 0.72 0.02 0.00 0.00 175.30 177.41 3i1r n HIS 9 N 0.74 -1.90 -2.17 -0.53 8.25 -0.79 -4.91 115.22 113.91 3i1r n HIS 9 Ca -0.09 0.82 -0.39 0.00 -0.26 0.00 0.00 57.72 57.80 3i1r n HIS 9 Cb 0.52 -3.50 -0.01 0.00 1.12 0.00 0.00 29.99 28.12 3i1r n HIS 9 CO 0.00 0.00 0.00 0.00 0.64 0.00 0.00 176.34 176.98 3i1r s ALA 10 N -3.45 3.15 -0.71 -1.41 0.00 0.28 -4.76 121.76 114.86 3i1r s ALA 10 Ca 0.53 1.08 -0.04 0.00 0.00 0.00 0.00 51.96 53.53 3i1r s ALA 10 Cb -0.28 -3.43 0.15 0.00 0.00 0.00 0.00 23.12 19.56 3i1r s ALA 10 CO 0.88 -0.70 2.50 0.54 0.00 0.00 0.00 175.76 178.98 3i1r n ARG 11 N -0.03 3.03 -0.68 0.00 1.74 -1.26 -0.55 116.66 118.91 3i1r n ARG 11 Ca 0.05 -2.92 0.00 0.00 -0.77 0.00 0.00 57.85 54.20 3i1r n ARG 11 Cb 0.45 -2.27 0.00 0.00 -1.02 0.00 0.00 32.46 29.63 3i1r n ARG 11 CO 0.00 0.00 0.00 0.45 -1.52 0.00 0.00 177.63 176.56 3i1r n SER 12 N 0.65 1.59 -0.13 0.55 2.88 -1.26 -4.99 113.62 112.92 3i1r n SER 12 Ca 0.52 -0.38 -0.26 0.00 -1.33 0.00 0.00 58.87 57.43 3i1r n SER 12 Cb 0.42 0.00 -0.09 0.00 -0.75 0.00 0.00 64.21 63.79 3i1r n SER 12 CO 0.00 0.00 0.00 -1.54 -1.23 0.00 0.00 175.04 172.27 3i1r n SER 13 N -0.53 1.95 0.00 -3.46 3.41 -1.26 -2.67 113.62 111.06 3i1r n SER 13 Ca 0.00 0.34 0.00 0.00 -0.26 0.00 0.00 58.87 58.95 3i1r n SER 13 Cb 0.00 -0.81 0.00 0.00 -0.26 0.00 0.00 64.21 63.14 3i1r n SER 13 CO 0.00 0.00 0.00 0.00 -0.16 0.00 0.00 175.04 174.88 3i1r n ALA 14 N -4.27 0.00 -0.17 7.33 0.00 -1.26 -4.20 120.51 117.94 3i1r n ALA 14 Ca -0.46 0.00 -0.01 0.00 0.00 0.00 0.00 53.44 52.96 3i1r n ALA 14 Cb 0.81 0.00 0.00 0.00 0.00 0.00 0.00 19.45 20.26 3i1r n ALA 14 CO 0.00 0.00 0.00 0.94 0.00 0.00 0.00 177.50 178.44 3i1r n GLN 15 N 0.00 -0.12 0.05 0.00 7.27 -1.26 0.19 117.38 123.50 3i1r n GLN 15 Ca 0.00 0.65 -0.02 0.00 0.07 0.00 0.00 57.00 57.70 3i1r n GLN 15 Cb 0.00 -0.96 0.25 0.00 2.41 0.00 0.00 30.24 31.94 3i1r n GLN 15 CO 0.00 0.00 0.00 0.87 0.07 0.00 0.00 177.06 178.00 3i1r h LYS 16 N 0.00 0.39 0.01 3.69 1.57 -1.98 -3.17 116.57 117.08 3i1r h LYS 16 Ca 0.13 -0.14 -0.00 0.00 -1.87 0.00 0.00 60.65 58.77 3i1r h LYS 16 Cb 0.24 -0.03 0.00 0.00 0.08 0.00 0.00 32.23 32.52 3i1r h LYS 16 CO -0.42 0.61 -0.00 0.28 -0.57 0.00 0.00 179.45 179.35 3i1r h VAL 17 N 0.35 1.52 -0.69 0.50 2.07 0.16 -3.35 116.25 116.81 3i1r h VAL 17 Ca 0.06 -1.59 -0.28 0.00 0.82 0.00 0.00 66.70 65.71 3i1r h VAL 17 Cb 0.61 2.59 -0.05 0.00 -1.52 0.00 0.00 31.29 32.92 3i1r h VAL 17 CO 0.04 0.41 0.69 -0.13 0.02 0.00 0.00 177.57 178.60 3i1r s ARG 18 N -3.46 2.49 0.00 1.57 0.52 0.17 -0.62 118.95 119.62 3i1r s ARG 18 Ca -0.17 -0.26 0.00 0.00 -0.52 0.00 0.00 55.73 54.78 3i1r s ARG 18 Cb -0.00 -5.05 0.00 0.00 0.52 0.00 0.00 34.95 30.42 3i1r s ARG 18 CO 0.67 -3.46 0.00 -0.11 0.02 0.00 0.00 175.30 172.42 3i1r n LEU 19 N 14.29 0.00 0.24 2.53 7.94 -1.26 -4.76 117.00 135.97 3i1r n LEU 19 Ca 0.41 0.00 -0.14 0.00 -1.11 0.00 0.00 56.01 55.16 3i1r n LEU 19 Cb 0.47 0.00 -0.08 0.00 0.53 0.00 0.00 43.42 44.34 3i1r n LEU 19 CO 0.60 0.00 0.55 0.58 -1.11 0.00 0.00 177.39 178.01 3i1r h VAL 20 N 0.00 0.49 -0.99 1.96 2.07 -1.50 -3.31 116.25 114.97 3i1r h VAL 20 Ca 0.00 -0.38 0.36 0.00 0.82 0.00 0.00 66.70 67.50 3i1r h VAL 20 Cb 0.00 0.65 -0.17 0.00 -1.52 0.00 0.00 31.29 30.25 3i1r h VAL 20 CO 0.00 0.06 0.41 0.00 0.02 0.00 0.00 177.57 178.07 3i1r h ALA 21 N -0.44 1.86 0.00 1.67 0.00 -1.16 0.23 119.26 121.41 3i1r h ALA 21 Ca -0.06 0.27 0.00 0.00 0.00 0.00 0.00 54.91 55.12 3i1r h ALA 21 Cb 0.57 0.36 0.00 0.00 0.00 0.00 0.00 17.79 18.71 3i1r h ALA 21 CO 0.10 -0.78 0.00 -0.44 0.00 0.00 0.00 179.25 178.14 3i1r h ASP 22 N 0.07 0.00 0.64 0.00 3.32 -1.82 -2.70 116.42 115.93 3i1r h ASP 22 Ca 0.76 0.00 -0.10 0.00 0.02 0.00 0.00 57.03 57.70 3i1r h ASP 22 Cb 1.85 0.00 -0.01 0.00 0.22 0.00 0.00 39.33 41.39 3i1r h ASP 22 CO -0.77 0.00 -0.48 -0.07 -1.72 0.00 0.00 179.24 176.20 3i1r h LEU 23 N 0.00 0.00 0.05 1.55 3.38 -0.66 -3.32 115.31 116.31 3i1r h LEU 23 Ca 0.00 0.00 -0.34 0.00 0.09 0.00 0.00 57.88 57.63 3i1r h LEU 23 Cb 0.61 0.00 -0.04 0.00 0.09 0.00 0.00 40.66 41.32 3i1r h LEU 23 CO 0.00 0.48 -1.96 -0.38 0.09 0.00 0.00 178.44 176.67 3i1r n ILE 24 N -3.77 1.65 -1.43 1.22 2.08 -1.03 -4.87 119.36 113.22 3i1r n ILE 24 Ca -0.01 -0.72 -0.49 0.00 0.56 0.00 0.00 62.75 62.09 3i1r n ILE 24 Cb 0.53 -1.31 -0.09 0.00 -0.75 0.00 0.00 39.64 38.02 3i1r n ILE 24 CO 0.00 0.00 0.00 -1.14 0.56 0.00 0.00 176.55 175.97 3i1r n ARG 25 N -3.22 0.62 0.00 0.38 0.63 -1.15 -1.50 116.66 112.42 3i1r n ARG 25 Ca -0.27 0.13 0.00 0.00 -0.92 0.00 0.00 57.85 56.79 3i1r n ARG 25 Cb 1.05 -2.18 0.00 0.00 0.45 0.00 0.00 32.46 31.78 3i1r n ARG 25 CO 0.00 0.00 0.00 0.41 -2.51 0.00 0.00 177.63 175.53 3i1r n GLY 26 N 6.68 0.25 3.86 5.14 0.00 -0.20 -5.06 105.19 115.85 3i1r n GLY 26 Ca 0.49 0.00 -0.31 0.00 0.00 0.00 0.00 46.02 46.20 3i1r n GLY 26 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 3i1r s LYS 27 N -0.92 3.36 0.23 1.61 -0.14 -0.56 -4.79 119.74 118.52 3i1r s LYS 27 Ca 0.00 0.79 -0.30 0.00 -1.36 0.00 0.00 55.97 55.10 3i1r s LYS 27 Cb 0.00 -2.05 -0.09 0.00 -1.68 0.00 0.00 37.83 34.01 3i1r s LYS 27 CO 0.00 -0.75 1.35 0.15 -0.76 0.00 0.00 175.35 175.34 3i1r s LYS 28 N -5.15 4.34 0.32 1.68 1.02 -1.26 -2.76 119.74 117.93 3i1r s LYS 28 Ca 0.56 2.16 0.04 0.00 0.02 0.00 0.00 55.97 58.75 3i1r s LYS 28 Cb -0.12 -3.15 0.84 0.00 -0.52 0.00 0.00 37.83 34.88 3i1r s LYS 28 CO 0.54 -0.30 1.57 0.28 -0.92 0.00 0.00 175.35 176.52 3i1r h VAL 29 N 3.59 0.00 0.10 3.17 2.07 -0.79 0.15 116.25 124.55 3i1r h VAL 29 Ca -0.46 -0.00 0.01 0.00 0.82 0.00 0.00 66.70 67.07 3i1r h VAL 29 Cb 1.22 0.00 -0.03 0.00 -1.52 0.00 0.00 31.29 30.96 3i1r h VAL 29 CO 0.76 0.00 -0.35 -1.28 0.02 0.00 0.00 177.57 176.72 3i1r h SER 30 N 0.00 -1.05 0.11 0.57 0.87 -1.87 -1.66 113.55 110.52 3i1r h SER 30 Ca 0.64 0.11 -0.03 0.00 -1.23 0.00 0.00 61.79 61.27 3i1r h SER 30 Cb 1.38 0.38 -0.01 0.00 -0.44 0.00 0.00 62.40 63.72 3i1r h SER 30 CO -0.92 -0.38 -0.13 -0.61 -0.53 0.00 0.00 176.83 174.26 3i1r h GLN 31 N -0.52 0.07 -0.06 2.24 4.15 -1.44 -2.02 115.11 117.53 3i1r h GLN 31 Ca -0.01 -0.01 0.04 0.00 0.77 0.00 0.00 58.65 59.44 3i1r h GLN 31 Cb 0.51 -0.01 -0.05 0.00 0.21 0.00 0.00 27.48 28.14 3i1r h GLN 31 CO -0.18 0.21 -0.25 0.00 -1.93 0.00 0.00 178.83 176.68 3i1r h ALA 32 N 1.80 -0.28 -0.24 3.38 0.00 -0.36 -1.70 119.26 121.86 3i1r h ALA 32 Ca 0.01 0.02 0.05 0.00 0.00 0.00 0.00 54.91 54.99 3i1r h ALA 32 Cb 0.28 0.45 -0.07 0.00 0.00 0.00 0.00 17.79 18.45 3i1r h ALA 32 CO 0.02 -0.73 -0.47 -0.07 0.00 0.00 0.00 179.25 178.00 3i1r h LEU 33 N -0.35 -1.53 -0.73 0.00 -0.00 -0.55 -1.12 115.31 111.04 3i1r h LEU 33 Ca 0.08 0.20 0.07 0.00 -0.00 0.00 0.00 57.88 58.23 3i1r h LEU 33 Cb 0.46 0.63 -0.09 0.00 -0.00 0.00 0.00 40.66 41.66 3i1r h LEU 33 CO -0.26 -0.42 -0.48 0.44 -0.00 0.00 0.00 178.44 177.72 3i1r h ASP 34 N -0.46 -1.73 -0.08 -0.43 3.45 -1.30 0.18 116.42 116.05 3i1r h ASP 34 Ca 0.08 0.26 0.01 0.00 0.43 0.00 0.00 57.03 57.81 3i1r h ASP 34 Cb 0.63 0.76 -0.01 0.00 -0.56 0.00 0.00 39.33 40.14 3i1r h ASP 34 CO -0.48 -0.22 -0.01 0.40 -1.57 0.00 0.00 179.24 177.36 3i1r h ILE 35 N -0.06 0.93 -0.78 0.35 2.04 -0.80 0.15 117.51 119.34 3i1r h ILE 35 Ca 0.12 -0.00 0.18 0.00 1.00 0.00 0.00 64.86 66.15 3i1r h ILE 35 Cb 0.36 0.92 -0.14 0.00 -0.74 0.00 0.00 36.82 37.23 3i1r h ILE 35 CO -0.72 0.00 0.01 -0.07 0.00 0.00 0.00 178.15 177.38 3i1r h LEU 36 N 0.01 -0.36 -1.97 1.44 4.07 -0.85 -1.75 115.31 115.91 3i1r h LEU 36 Ca 0.04 0.20 -0.01 0.00 0.08 0.00 0.00 57.88 58.19 3i1r h LEU 36 Cb 0.05 0.36 -0.00 0.00 1.08 0.00 0.00 40.66 42.15 3i1r h LEU 36 CO -0.07 -0.19 -0.04 0.74 -1.08 0.00 0.00 178.44 177.79 3i1r h THR 37 N 0.10 0.16 0.00 0.22 2.02 0.14 -2.10 112.91 113.44 3i1r h THR 37 Ca 0.43 -0.41 -0.00 0.00 0.77 0.00 0.00 66.41 67.20 3i1r h THR 37 Cb 0.77 1.35 -0.00 0.00 -1.74 0.00 0.00 68.15 68.53 3i1r h THR 37 CO -0.69 0.04 -0.32 -1.22 0.37 0.00 0.00 175.52 173.70 3i1r n TYR 38 N -3.23 0.00 -3.67 3.16 4.02 -0.81 -4.94 117.16 111.70 3i1r n TYR 38 Ca -0.01 -1.30 -0.37 0.00 -0.01 0.00 0.00 57.90 56.21 3i1r n TYR 38 Cb 0.23 -0.21 -0.12 0.00 -0.02 0.00 0.00 39.34 39.23 3i1r n TYR 38 CO 0.00 0.00 0.00 0.99 -1.01 0.00 0.00 176.86 176.84 3i1r s THR 39 N -3.06 4.89 -1.25 -0.72 2.01 -0.72 -5.03 115.64 111.76 3i1r s THR 39 Ca 0.36 0.03 -0.12 0.00 0.31 0.00 0.00 61.69 62.26 3i1r s THR 39 Cb 0.34 -3.31 0.16 0.00 0.01 0.00 0.00 72.50 69.70 3i1r s THR 39 CO -0.03 0.29 1.66 0.59 -0.69 0.00 0.00 174.62 176.44 3i1r n ASN 40 N 4.94 5.12 -3.71 3.53 5.03 -1.26 -4.77 115.26 124.15 3i1r n ASN 40 Ca -0.15 -3.03 -0.11 0.00 0.87 0.00 0.00 54.58 52.16 3i1r n ASN 40 Cb 0.52 -1.54 -0.11 0.00 -1.02 0.00 0.00 39.78 37.63 3i1r n ASN 40 CO 0.00 0.00 0.00 -0.54 -1.83 0.00 0.00 177.26 174.89 3i1r s LYS 41 N 1.20 0.41 0.38 3.52 -0.14 -1.26 -5.01 119.74 118.84 3i1r s LYS 41 Ca 0.42 0.72 0.24 0.00 -1.36 0.00 0.00 55.97 55.99 3i1r s LYS 41 Cb 0.03 0.04 1.36 0.00 -1.68 0.00 0.00 37.83 37.59 3i1r s LYS 41 CO 0.00 -0.13 1.53 1.17 -0.76 0.00 0.00 175.35 177.17 3i1r n LYS 42 N 3.87 -0.05 -0.25 1.68 3.00 -1.26 0.12 118.16 125.27 3i1r n LYS 42 Ca -0.21 1.30 0.01 0.00 -0.00 0.00 0.00 58.31 59.41 3i1r n LYS 42 Cb 0.56 -2.41 0.13 0.00 0.00 0.00 0.00 35.03 33.30 3i1r n LYS 42 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.40 177.40 3i1r h ALA 43 N 1.81 1.00 0.04 3.14 0.00 -1.95 -2.77 119.26 120.54 3i1r h ALA 43 Ca 0.84 0.04 0.00 0.00 0.00 0.00 0.00 54.91 55.78 3i1r h ALA 43 Cb 2.39 -0.09 -0.01 0.00 0.00 0.00 0.00 17.79 20.08 3i1r h ALA 43 CO -0.65 0.02 -0.09 0.00 0.00 0.00 0.00 179.25 178.54 3i1r h ALA 44 N 1.41 -0.68 -1.12 0.00 0.00 0.63 -0.40 119.26 119.10 3i1r h ALA 44 Ca 0.34 -0.02 0.35 0.00 0.00 0.00 0.00 54.91 55.59 3i1r h ALA 44 Cb 0.30 0.47 -0.13 0.00 0.00 0.00 0.00 17.79 18.43 3i1r h ALA 44 CO -0.23 -0.70 0.68 -0.24 0.00 0.00 0.00 179.25 178.76 3i1r h VAL 45 N -0.14 0.27 0.48 0.00 3.04 -1.52 0.43 116.25 118.81 3i1r h VAL 45 Ca -0.00 -0.08 -0.02 0.00 -1.01 0.00 0.00 66.70 65.58 3i1r h VAL 45 Cb 0.13 0.01 0.00 0.00 -2.01 0.00 0.00 31.29 29.42 3i1r h VAL 45 CO -0.04 0.04 -0.23 -0.07 -1.01 0.00 0.00 177.57 176.26 3i1r h LEU 46 N 0.24 -0.55 -1.50 3.16 3.38 -0.84 -1.59 115.31 117.61 3i1r h LEU 46 Ca 0.74 0.02 -0.05 0.00 0.09 0.00 0.00 57.88 58.68 3i1r h LEU 46 Cb 1.98 0.14 -0.01 0.00 0.09 0.00 0.00 40.66 42.86 3i1r h LEU 46 CO -0.49 -0.35 -0.26 1.62 0.09 0.00 0.00 178.44 179.05 3i1r h VAL 47 N -0.73 1.13 -0.00 1.22 3.04 -0.43 -1.55 116.25 118.92 3i1r h VAL 47 Ca -0.07 -0.89 0.00 0.00 -1.01 0.00 0.00 66.70 64.73 3i1r h VAL 47 Cb 0.50 1.49 -0.00 0.00 -2.01 0.00 0.00 31.29 31.26 3i1r h VAL 47 CO 0.11 0.25 -0.01 0.50 -1.01 0.00 0.00 177.57 177.41 3i1r h LYS 48 N 0.00 -0.01 -1.56 4.17 3.11 -0.15 -0.41 116.57 121.70 3i1r h LYS 48 Ca -0.00 0.00 0.49 0.00 -2.81 0.00 0.00 60.65 58.33 3i1r h LYS 48 Cb 0.47 0.00 -0.11 0.00 -1.00 0.00 0.00 32.23 31.59 3i1r h LYS 48 CO 0.03 -0.01 1.06 0.87 -2.81 0.00 0.00 179.45 178.60 3i1r h LYS 49 N -0.01 0.02 0.01 1.90 1.57 -0.27 0.53 116.57 120.31 3i1r h LYS 49 Ca 0.00 -0.00 -0.00 0.00 -1.87 0.00 0.00 60.65 58.78 3i1r h LYS 49 Cb 0.02 -0.01 0.00 0.00 0.08 0.00 0.00 32.23 32.32 3i1r h LYS 49 CO -0.01 0.02 -0.00 0.28 -0.57 0.00 0.00 179.45 179.16 3i1r h VAL 50 N 0.03 1.56 -1.01 0.50 2.07 -1.05 -1.87 116.25 116.48 3i1r h VAL 50 Ca 0.87 -2.03 0.23 0.00 0.82 0.00 0.00 66.70 66.60 3i1r h VAL 50 Cb 3.07 2.88 -0.12 0.00 -1.52 0.00 0.00 31.29 35.60 3i1r h VAL 50 CO -0.28 0.50 0.61 0.25 0.02 0.00 0.00 177.57 178.67 3i1r h LEU 51 N -0.92 0.69 -0.66 2.57 5.85 0.78 0.15 115.31 123.76 3i1r h LEU 51 Ca -0.00 0.12 -0.12 0.00 0.84 0.00 0.00 57.88 58.72 3i1r h LEU 51 Cb 0.83 0.01 -0.01 0.00 0.37 0.00 0.00 40.66 41.86 3i1r h LEU 51 CO 0.00 0.15 -0.20 -0.33 -0.34 0.00 0.00 178.44 177.72 3i1r h GLU 52 N 0.62 0.83 -0.65 1.25 5.08 -1.29 -0.77 114.58 119.65 3i1r h GLU 52 Ca 0.62 -0.33 -0.04 0.00 -1.00 0.00 0.00 59.36 58.61 3i1r h GLU 52 Cb 1.16 -0.04 -0.03 0.00 0.50 0.00 0.00 28.75 30.34 3i1r h GLU 52 CO -0.43 0.96 0.25 1.03 -1.00 0.00 0.00 179.01 179.81 3i1r h SER 53 N 0.72 0.90 0.43 1.42 0.87 -0.16 -2.66 113.55 115.08 3i1r h SER 53 Ca 0.10 -0.18 -0.02 0.00 -1.23 0.00 0.00 61.79 60.46 3i1r h SER 53 Cb 0.72 -0.23 0.00 0.00 -0.44 0.00 0.00 62.40 62.45 3i1r h SER 53 CO 0.06 0.83 -0.20 0.00 -0.53 0.00 0.00 176.83 176.99 3i1r h ALA 54 N 1.10 -1.12 -0.84 6.23 0.00 -0.28 -1.36 119.26 123.00 3i1r h ALA 54 Ca 0.21 -0.13 0.32 0.00 0.00 0.00 0.00 54.91 55.32 3i1r h ALA 54 Cb 0.22 0.22 -0.15 0.00 0.00 0.00 0.00 17.79 18.08 3i1r h ALA 54 CO -0.02 -1.08 0.34 -0.89 0.00 0.00 0.00 179.25 177.60 3i1r n ILE 55 N -3.58 -0.35 0.25 0.00 5.41 -0.34 -0.04 119.36 120.72 3i1r n ILE 55 Ca -0.07 1.74 -0.10 0.00 1.00 0.00 0.00 62.75 65.32 3i1r n ILE 55 Cb 0.23 -2.75 -0.05 0.00 -0.71 0.00 0.00 39.64 36.36 3i1r n ILE 55 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 176.55 176.55 3i1r h ALA 56 N 1.68 -0.91 -0.81 -1.39 0.00 -1.23 -1.87 119.26 114.73 3i1r h ALA 56 Ca 0.66 -0.15 0.27 0.00 0.00 0.00 0.00 54.91 55.70 3i1r h ALA 56 Cb 1.66 0.26 -0.15 0.00 0.00 0.00 0.00 17.79 19.56 3i1r h ALA 56 CO -0.68 -0.86 0.20 0.09 0.00 0.00 0.00 179.25 178.00 3i1r n ASN 57 N -4.31 0.07 -0.04 0.00 5.03 0.82 0.51 115.26 117.34 3i1r n ASN 57 Ca -0.08 1.36 -0.09 0.00 0.87 0.00 0.00 54.58 56.64 3i1r n ASN 57 Cb 0.26 -0.57 0.07 0.00 -1.02 0.00 0.00 39.78 38.52 3i1r n ASN 57 CO 0.00 0.00 0.00 0.00 -1.83 0.00 0.00 177.26 175.43 3i1r h ALA 58 N 1.62 0.76 0.11 5.41 0.00 -0.34 -0.75 119.26 126.07 3i1r h ALA 58 Ca 0.58 -0.45 -0.01 0.00 0.00 0.00 0.00 54.91 55.04 3i1r h ALA 58 Cb 1.36 -0.11 0.00 0.00 0.00 0.00 0.00 17.79 19.04 3i1r h ALA 58 CO -0.70 0.66 -0.05 1.49 0.00 0.00 0.00 179.25 180.64 3i1r h GLU 59 N 0.56 -0.14 0.00 0.00 4.81 0.92 -2.32 114.58 118.40 3i1r h GLU 59 Ca 0.05 0.01 -0.05 0.00 -0.13 0.00 0.00 59.36 59.23 3i1r h GLU 59 Cb 0.93 0.03 -0.01 0.00 0.63 0.00 0.00 28.75 30.33 3i1r h GLU 59 CO 0.08 0.35 -0.25 1.25 -0.73 0.00 0.00 179.01 179.71 3i1r h HIS 60 N -0.85 0.00 0.00 0.92 2.76 -0.03 -3.34 115.15 114.61 3i1r h HIS 60 Ca -0.02 0.00 0.00 0.00 -2.20 0.00 0.00 60.37 58.15 3i1r h HIS 60 Cb 0.56 0.00 0.00 0.00 1.55 0.00 0.00 27.41 29.52 3i1r h HIS 60 CO 0.11 0.25 -1.11 0.09 -1.30 0.00 0.00 177.93 175.97 3i1r n ASN 61 N -3.17 2.26 -0.34 3.26 5.03 -0.29 -5.05 115.26 116.97 3i1r n ASN 61 Ca 0.03 -0.20 0.00 0.00 0.87 0.00 0.00 54.58 55.28 3i1r n ASN 61 Cb 0.63 1.28 0.00 0.00 -1.02 0.00 0.00 39.78 40.67 3i1r n ASN 61 CO 0.00 0.00 0.00 0.47 -1.83 0.00 0.00 177.26 175.90 3i1r n ASP 62 N -1.63 0.68 -0.01 6.41 8.00 -1.10 -5.04 116.55 123.86 3i1r n ASP 62 Ca -0.01 -0.25 -0.00 0.00 0.71 0.00 0.00 54.79 55.24 3i1r n ASP 62 Cb 0.20 0.00 -0.00 0.00 -0.02 0.00 0.00 41.12 41.30 3i1r n ASP 62 CO 0.00 0.00 0.00 0.61 -0.39 0.00 0.00 177.20 177.42 3i1r n GLY 63 N 1.70 -2.19 0.79 0.44 0.00 -1.24 -4.56 105.19 100.13 3i1r n GLY 63 Ca 0.00 0.42 0.00 0.00 0.00 0.00 0.00 46.02 46.44 3i1r n GLY 63 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 3i1r n ALA 64 N -2.72 0.00 -2.64 4.61 0.00 -0.89 -4.89 120.51 113.99 3i1r n ALA 64 Ca 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 53.44 53.43 3i1r n ALA 64 Cb 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19.45 19.46 3i1r n ALA 64 CO 0.00 0.00 0.00 -3.47 0.00 0.00 0.00 177.50 174.03 3i1r n ASP 65 N 0.16 -6.37 0.07 0.00 -0.08 -1.26 -4.87 116.55 104.19 3i1r n ASP 65 Ca 0.00 0.04 0.05 0.00 -1.51 0.00 0.00 54.79 53.37 3i1r n ASP 65 Cb 0.00 -4.25 0.25 0.00 2.34 0.00 0.00 41.12 39.46 3i1r n ASP 65 CO 0.00 0.00 0.00 2.30 0.12 0.00 0.00 177.20 179.62 3i1r n ILE 66 N -1.32 1.49 0.53 5.18 -0.00 -1.26 -2.80 119.36 121.18 3i1r n ILE 66 Ca 0.02 0.61 -0.21 0.00 -0.00 0.00 0.00 62.75 63.17 3i1r n ILE 66 Cb 0.47 -1.61 -0.10 0.00 -0.00 0.00 0.00 39.64 38.40 3i1r n ILE 66 CO 0.00 0.00 0.00 0.44 -0.00 0.00 0.00 176.55 176.99 3i1r h ASP 67 N 0.00 -1.14 -3.04 7.28 3.32 -2.03 -3.30 116.42 117.51 3i1r h ASP 67 Ca 0.00 0.04 -0.73 0.00 0.02 0.00 0.00 57.03 56.36 3i1r h ASP 67 Cb 0.07 0.29 -0.21 0.00 0.22 0.00 0.00 39.33 39.70 3i1r h ASP 67 CO 0.00 -0.81 0.48 1.51 -1.72 0.00 0.00 179.24 178.70 3i1r s ASP 68 N -4.01 6.67 -0.24 6.45 -4.77 -1.12 -4.92 116.67 114.72 3i1r s ASP 68 Ca -0.20 -2.29 -0.07 0.00 -3.30 0.00 0.00 52.55 46.69 3i1r s ASP 68 Cb 0.02 -2.31 0.12 0.00 -1.09 0.00 0.00 42.92 39.65 3i1r s ASP 68 CO 0.60 -0.86 0.50 -0.22 0.70 0.00 0.00 175.17 175.89 3i1r s LEU 69 N 1.60 -0.85 0.01 2.11 2.96 -1.24 -4.46 118.68 118.80 3i1r s LEU 69 Ca 0.25 1.07 0.08 0.00 -0.22 0.00 0.00 54.13 55.31 3i1r s LEU 69 Cb -0.08 1.67 -0.02 0.00 0.50 0.00 0.00 46.19 48.26 3i1r s LEU 69 CO -0.08 -0.24 -0.24 -0.54 -1.32 0.00 0.00 176.35 173.93 3i1r s LYS 70 N 2.71 1.83 -0.91 1.98 3.01 0.18 -0.07 119.74 128.46 3i1r s LYS 70 Ca 0.01 -0.93 -0.24 0.00 -1.01 0.00 0.00 55.97 53.79 3i1r s LYS 70 Cb -0.13 -1.85 -0.02 0.00 -1.01 0.00 0.00 37.83 34.82 3i1r s LYS 70 CO -0.16 0.50 1.80 0.54 0.51 0.00 0.00 175.35 178.54 3i1r s VAL 71 N -0.66 3.57 -0.08 3.17 0.11 -1.11 -1.21 120.40 124.18 3i1r s VAL 71 Ca 0.10 -0.42 0.14 0.00 -2.93 0.00 0.00 61.98 58.87 3i1r s VAL 71 Cb -0.09 -4.28 -0.06 0.00 -1.53 0.00 0.00 36.38 30.41 3i1r s VAL 71 CO 0.00 -1.21 1.21 0.71 -3.33 0.00 0.00 175.10 172.48 3i1r h THR 72 N 7.10 0.95 -2.92 5.04 1.35 -1.57 -0.52 112.91 122.34 3i1r h THR 72 Ca 0.09 -2.45 -0.31 0.00 -0.55 0.00 0.00 66.41 63.19 3i1r h THR 72 Cb 1.02 2.42 -0.36 0.00 -1.73 0.00 0.00 68.15 69.49 3i1r h THR 72 CO 1.27 0.54 -0.64 -0.75 -0.25 0.00 0.00 175.52 175.69 3i1r s LYS 73 N -2.88 0.08 -0.03 4.72 2.47 -0.42 -4.71 119.74 118.97 3i1r s LYS 73 Ca 0.01 0.41 0.01 0.00 -1.56 0.00 0.00 55.97 54.84 3i1r s LYS 73 Cb 0.08 -0.66 0.02 0.00 -1.46 0.00 0.00 37.83 35.81 3i1r s LYS 73 CO 0.78 -0.44 -0.02 -1.50 0.16 0.00 0.00 175.35 174.33 3i1r s ILE 74 N 2.30 0.32 -0.05 5.43 1.10 -1.26 0.22 121.20 129.25 3i1r s ILE 74 Ca 0.04 -0.04 -0.30 0.00 -0.51 0.00 0.00 60.65 59.84 3i1r s ILE 74 Cb -0.13 -0.36 0.08 0.00 0.15 0.00 0.00 42.46 42.19 3i1r s ILE 74 CO -0.08 0.16 0.70 0.72 -2.11 0.00 0.00 174.94 174.33 3i1r s PHE 75 N 0.73 -0.62 -0.06 3.50 -0.71 -0.68 -4.98 117.98 115.15 3i1r s PHE 75 Ca -0.08 1.03 -0.01 0.00 -1.04 0.00 0.00 56.93 56.82 3i1r s PHE 75 Cb -0.11 0.42 0.03 0.00 -1.21 0.00 0.00 43.02 42.15 3i1r s PHE 75 CO -0.01 -0.60 0.01 0.54 -1.34 0.00 0.00 175.22 173.82 3i1r s VAL 76 N -1.37 0.28 0.19 -2.49 0.11 -1.26 -0.68 120.40 115.19 3i1r s VAL 76 Ca -0.09 0.17 0.03 0.00 -2.93 0.00 0.00 61.98 59.16 3i1r s VAL 76 Cb -0.00 -0.45 -0.03 0.00 -1.53 0.00 0.00 36.38 34.36 3i1r s VAL 76 CO 0.08 0.24 0.32 -1.81 -3.33 0.00 0.00 175.10 170.60 3i1r s ASP 77 N 1.92 6.33 0.17 3.54 -0.00 -1.03 -4.90 116.67 122.70 3i1r s ASP 77 Ca 0.04 0.14 -0.23 0.00 -0.00 0.00 0.00 52.55 52.50 3i1r s ASP 77 Cb -0.12 -1.90 -0.08 0.00 -0.00 0.00 0.00 42.92 40.82 3i1r s ASP 77 CO -0.04 -0.01 0.74 -1.83 -0.00 0.00 0.00 175.17 174.03 3i1r s GLU 78 N -3.56 4.44 0.40 8.23 -1.05 -1.26 -0.72 118.70 125.18 3i1r s GLU 78 Ca 0.35 1.04 0.06 0.00 -0.15 0.00 0.00 54.97 56.26 3i1r s GLU 78 Cb -0.10 -3.16 0.06 0.00 -0.44 0.00 0.00 34.13 30.49 3i1r s GLU 78 CO 0.29 0.53 0.46 0.41 0.95 0.00 0.00 175.26 177.91 3i1r n GLY 79 N 1.38 2.27 3.50 -3.83 0.00 0.80 -4.79 105.19 104.52 3i1r n GLY 79 Ca -0.05 -2.22 -0.28 0.00 0.00 0.00 0.00 46.02 43.46 3i1r n GLY 79 CO 0.00 0.00 0.00 2.56 0.00 0.00 0.00 173.32 175.88 3i1r s PRO 80 N -3.75 -0.97 -0.02 1.61 0.04 -1.26 -4.43 135.00 126.22 3i1r s PRO 80 Ca 0.35 0.69 0.04 0.00 0.04 0.00 0.00 61.00 62.12 3i1r s PRO 80 Cb -0.03 -1.56 -0.01 0.00 0.04 0.00 0.00 34.50 32.95 3i1r s PRO 80 CO 0.22 -3.72 -0.12 -1.12 0.04 0.00 0.00 177.00 172.30 3i1r s SER 81 N -2.72 1.49 -0.00 6.66 0.01 -1.26 -3.50 113.70 114.38 3i1r s SER 81 Ca 0.68 -0.23 -0.29 0.00 1.31 0.00 0.00 55.95 57.42 3i1r s SER 81 Cb -0.23 -0.24 -0.03 0.00 0.21 0.00 0.00 66.02 65.72 3i1r s SER 81 CO 0.63 0.14 0.95 -0.04 0.41 0.00 0.00 173.24 175.32 3i1r s MET 82 N -0.15 4.55 -0.25 12.44 -1.94 -0.10 -4.92 119.30 128.91 3i1r s MET 82 Ca 0.02 1.36 -0.01 0.00 -1.71 0.00 0.00 55.69 55.35 3i1r s MET 82 Cb -0.06 -3.46 0.03 0.00 2.01 0.00 0.00 34.83 33.35 3i1r s MET 82 CO -0.00 -0.03 -0.07 0.15 -0.01 0.00 0.00 175.02 175.06 3i1r s LYS 83 N 0.96 2.73 0.00 2.03 1.02 -1.26 0.30 119.74 125.52 3i1r s LYS 83 Ca 0.50 -1.05 0.00 0.00 0.02 0.00 0.00 55.97 55.44 3i1r s LYS 83 Cb -0.21 -2.98 0.00 0.00 -0.52 0.00 0.00 37.83 34.13 3i1r s LYS 83 CO 0.27 -0.44 0.00 0.54 -0.92 0.00 0.00 175.35 174.80 3i1r n ARG 84 N 4.63 2.00 -4.21 1.68 5.12 -0.92 -5.03 116.66 119.94 3i1r n ARG 84 Ca -0.16 0.00 -0.22 0.00 -1.93 0.00 0.00 57.85 55.54 3i1r n ARG 84 Cb 0.46 0.00 -0.16 0.00 -1.16 0.00 0.00 32.46 31.60 3i1r n ARG 84 CO 0.00 0.00 0.00 0.42 -1.93 0.00 0.00 177.63 176.12 3i1r s ILE 85 N 0.25 0.68 -0.43 0.55 1.01 -1.23 -4.39 121.20 117.64 3i1r s ILE 85 Ca 0.00 -0.19 -0.17 0.00 0.00 0.00 0.00 60.65 60.29 3i1r s ILE 85 Cb 0.00 -0.69 0.03 0.00 0.01 0.00 0.00 42.46 41.81 3i1r s ILE 85 CO 0.00 0.26 0.41 -0.32 0.00 0.00 0.00 174.94 175.29 3i1r s MET 86 N 0.98 3.05 0.13 2.79 -2.45 -0.02 -4.92 119.30 118.85 3i1r s MET 86 Ca -0.10 -0.89 -0.31 0.00 -1.25 0.00 0.00 55.69 53.14 3i1r s MET 86 Cb -0.14 -3.99 -0.09 0.00 1.25 0.00 0.00 34.83 31.85 3i1r s MET 86 CO 0.00 -0.86 1.58 -2.14 1.05 0.00 0.00 175.02 174.65 3i1r s PRO 87 N 1.99 4.22 0.34 4.11 0.02 -1.26 -1.13 135.00 143.29 3i1r s PRO 87 Ca 0.10 2.32 0.04 0.00 0.02 0.00 0.00 61.00 63.48 3i1r s PRO 87 Cb -0.18 -3.32 -0.06 0.00 0.02 0.00 0.00 34.50 30.95 3i1r s PRO 87 CO 0.12 -0.63 0.05 0.50 -0.33 0.00 0.00 177.00 176.71 3i1r s ARG 88 N 1.66 1.70 0.81 5.54 6.06 0.32 -4.92 118.95 130.11 3i1r s ARG 88 Ca 0.71 -1.95 -0.15 0.00 -2.50 0.00 0.00 55.73 51.84 3i1r s ARG 88 Cb -0.42 -0.95 -0.01 0.00 0.06 0.00 0.00 34.95 33.63 3i1r s ARG 88 CO 0.31 -0.18 0.53 0.00 -2.50 0.00 0.00 175.30 173.46 3i1r n ALA 89 N -0.73 -1.80 -1.05 6.12 0.00 -1.26 -2.52 120.51 119.27 3i1r n ALA 89 Ca -0.03 -0.38 -0.07 0.00 0.00 0.00 0.00 53.44 52.96 3i1r n ALA 89 Cb 0.67 -1.86 -0.03 0.00 0.00 0.00 0.00 19.45 18.23 3i1r n ALA 89 CO 0.00 0.00 0.00 1.63 0.00 0.00 0.00 177.50 179.13 3i1r n LYS 90 N -1.21 -1.57 0.00 0.00 5.02 -1.26 -1.52 118.16 117.62 3i1r n LYS 90 Ca 0.09 0.56 0.00 0.00 -2.02 0.00 0.00 58.31 56.94 3i1r n LYS 90 Cb 0.51 -4.56 0.00 0.00 -0.02 0.00 0.00 35.03 30.96 3i1r n LYS 90 CO 0.00 0.00 0.00 0.41 -0.52 0.00 0.00 177.40 177.29 3i1r n GLY 91 N 0.11 1.19 3.75 0.72 0.00 -1.05 -5.04 105.19 104.87 3i1r n GLY 91 Ca -0.07 0.00 -0.38 0.00 0.00 0.00 0.00 46.02 45.56 3i1r n GLY 91 CO 0.00 0.00 0.00 0.50 0.00 0.00 0.00 173.32 173.82 3i1r s ARG 92 N -0.94 3.28 -0.12 1.61 0.52 -0.58 -4.79 118.95 117.93 3i1r s ARG 92 Ca 0.00 2.21 0.02 0.00 -0.52 0.00 0.00 55.73 57.44 3i1r s ARG 92 Cb 0.00 -2.33 0.01 0.00 0.52 0.00 0.00 34.95 33.16 3i1r s ARG 92 CO 0.00 -1.07 -0.16 0.00 0.02 0.00 0.00 175.30 174.09 3i1r s ALA 93 N -1.31 1.82 0.49 2.13 0.00 -1.26 -0.52 121.76 123.10 3i1r s ALA 93 Ca 0.69 -0.82 0.08 0.00 0.00 0.00 0.00 51.96 51.91 3i1r s ALA 93 Cb -0.40 -0.89 0.03 0.00 0.00 0.00 0.00 23.12 21.87 3i1r s ALA 93 CO 0.47 -0.11 0.56 -0.51 0.00 0.00 0.00 175.76 176.18 3i1r s ASP 94 N 1.02 5.14 -0.16 0.00 -0.00 -0.29 -4.90 116.67 117.48 3i1r s ASP 94 Ca -0.05 -0.79 -0.13 0.00 -0.00 0.00 0.00 52.55 51.58 3i1r s ASP 94 Cb -0.15 -0.14 -0.05 0.00 -0.00 0.00 0.00 42.92 42.58 3i1r s ASP 94 CO -0.03 -0.98 -0.21 -1.14 -0.00 0.00 0.00 175.17 172.82 3i1r n ARG 95 N -1.88 0.48 -2.03 8.23 3.00 -1.26 -0.84 116.66 122.36 3i1r n ARG 95 Ca 0.07 0.44 0.00 0.00 -0.00 0.00 0.00 57.85 58.36 3i1r n ARG 95 Cb 0.61 -1.62 0.00 0.00 0.00 0.00 0.00 32.46 31.46 3i1r n ARG 95 CO 0.00 0.00 0.00 0.44 0.00 0.00 0.00 177.63 178.07 3i1r n ILE 96 N -4.55 -9.56 -3.74 5.15 -5.35 -1.26 -3.14 119.36 96.91 3i1r n ILE 96 Ca -0.12 2.38 -0.37 0.00 -0.27 0.00 0.00 62.75 64.37 3i1r n ILE 96 Cb 0.38 -4.26 -0.12 0.00 -1.74 0.00 0.00 39.64 33.91 3i1r n ILE 96 CO 0.00 0.00 0.00 -0.76 -1.76 0.00 0.00 176.55 174.03 3i1r s LEU 97 N -0.38 3.59 -0.29 7.28 2.01 -1.26 -2.16 118.68 127.47 3i1r s LEU 97 Ca 0.00 -0.14 -0.23 0.00 0.01 0.00 0.00 54.13 53.76 3i1r s LEU 97 Cb 0.00 -1.97 -0.00 0.00 0.01 0.00 0.00 46.19 44.23 3i1r s LEU 97 CO 0.00 -0.02 0.77 -0.54 1.01 0.00 0.00 176.35 177.57 3i1r s LYS 98 N 1.56 4.03 0.21 1.70 1.02 0.15 -4.96 119.74 123.45 3i1r s LYS 98 Ca 0.06 0.65 0.04 0.00 0.02 0.00 0.00 55.97 56.74 3i1r s LYS 98 Cb -0.15 -3.70 -0.03 0.00 -0.52 0.00 0.00 37.83 33.43 3i1r s LYS 98 CO 0.05 -0.61 0.34 1.03 -0.92 0.00 0.00 175.35 175.24 3i1r s ARG 99 N 2.86 3.44 0.10 1.68 0.52 -1.26 -0.93 118.95 125.37 3i1r s ARG 99 Ca 0.32 -0.69 0.02 0.00 -0.52 0.00 0.00 55.73 54.86 3i1r s ARG 99 Cb -0.15 -2.91 -0.04 0.00 0.52 0.00 0.00 34.95 32.37 3i1r s ARG 99 CO 0.11 0.45 -0.07 0.95 0.02 0.00 0.00 175.30 176.76 3i1r s THR 100 N -1.91 0.76 0.24 0.02 -4.23 -1.09 -4.15 115.64 105.28 3i1r s THR 100 Ca 0.34 -1.85 0.08 0.00 -1.18 0.00 0.00 61.69 59.08 3i1r s THR 100 Cb -0.10 -1.58 -0.05 0.00 1.34 0.00 0.00 72.50 72.11 3i1r s THR 100 CO 0.29 -0.79 -0.13 -0.44 -0.54 0.00 0.00 174.62 173.01 3i1r s SER 101 N -2.88 2.80 -0.32 3.99 0.01 0.29 -0.14 113.70 117.45 3i1r s SER 101 Ca 0.10 -1.07 0.02 0.00 1.31 0.00 0.00 55.95 56.31 3i1r s SER 101 Cb 0.03 -0.17 0.08 0.00 0.21 0.00 0.00 66.02 66.17 3i1r s SER 101 CO -0.03 -0.18 0.01 -1.00 0.41 0.00 0.00 173.24 172.44 3i1r s HIS 102 N -2.91 3.51 -0.05 2.43 3.76 0.10 -0.55 115.29 121.58 3i1r s HIS 102 Ca 0.26 -2.55 -0.29 0.00 -0.15 0.00 0.00 55.06 52.32 3i1r s HIS 102 Cb -0.00 -2.51 -0.02 0.00 1.11 0.00 0.00 32.58 31.15 3i1r s HIS 102 CO 0.09 -0.91 0.97 0.42 -0.85 0.00 0.00 174.74 174.47 3i1r s ILE 103 N 1.05 4.85 -0.08 0.60 1.09 0.23 -2.48 121.20 126.45 3i1r s ILE 103 Ca 0.02 2.01 0.04 0.00 -1.10 0.00 0.00 60.65 61.61 3i1r s ILE 103 Cb -0.20 -4.30 0.00 0.00 -1.06 0.00 0.00 42.46 36.91 3i1r s ILE 103 CO -0.06 0.10 -0.20 -0.89 -0.10 0.00 0.00 174.94 173.80 3i1r s THR 104 N 1.40 1.69 -0.07 2.92 2.01 0.15 -1.04 115.64 122.70 3i1r s THR 104 Ca 0.49 -0.82 0.03 0.00 0.31 0.00 0.00 61.69 61.71 3i1r s THR 104 Cb -0.20 -1.48 0.01 0.00 0.01 0.00 0.00 72.50 70.84 3i1r s THR 104 CO 0.23 0.48 -0.17 -0.69 -0.69 0.00 0.00 174.62 173.79 3i1r s VAL 105 N 0.36 1.47 -0.15 3.82 1.01 -0.50 -1.69 120.40 124.72 3i1r s VAL 105 Ca -0.14 -0.68 -0.00 0.00 0.00 0.00 0.00 61.98 61.16 3i1r s VAL 105 Cb -0.16 -1.30 0.03 0.00 0.00 0.00 0.00 36.38 34.95 3i1r s VAL 105 CO 0.06 0.43 -0.09 -0.69 0.00 0.00 0.00 175.10 174.81 3i1r s VAL 106 N 0.50 1.28 -0.22 2.92 1.01 0.58 -1.29 120.40 125.19 3i1r s VAL 106 Ca -0.15 -0.55 -0.00 0.00 0.00 0.00 0.00 61.98 61.27 3i1r s VAL 106 Cb -0.16 -1.31 0.02 0.00 0.00 0.00 0.00 36.38 34.93 3i1r s VAL 106 CO 0.05 0.32 -0.12 -0.69 0.00 0.00 0.00 175.10 174.66 3i1r s VAL 107 N 1.59 2.55 0.05 2.92 1.01 -1.15 -1.31 120.40 126.07 3i1r s VAL 107 Ca 0.03 -0.96 0.01 0.00 0.00 0.00 0.00 61.98 61.06 3i1r s VAL 107 Cb -0.14 -2.20 -0.00 0.00 0.00 0.00 0.00 36.38 34.04 3i1r s VAL 107 CO -0.09 0.36 0.03 -1.54 0.00 0.00 0.00 175.10 173.86 3i1r n SER 108 N 4.65 0.53 -0.05 3.32 3.41 -0.35 -4.26 113.62 120.86 3i1r n SER 108 Ca -0.18 -1.32 0.01 0.00 -0.26 0.00 0.00 58.87 57.11 3i1r n SER 108 Cb 0.48 0.19 0.01 0.00 -0.26 0.00 0.00 64.21 64.63 3i1r n SER 108 CO 0.00 0.00 0.00 -0.90 -0.16 0.00 0.00 175.04 173.98 3i1r n ASP 109 N -2.33 1.38 0.00 4.04 5.68 -1.26 0.47 116.55 124.53 3i1r n ASP 109 Ca -0.00 -1.32 0.00 0.00 -0.50 0.00 0.00 54.79 52.97 3i1r n ASP 109 Cb 0.09 -0.01 0.00 0.00 -1.14 0.00 0.00 41.12 40.06 3i1r n ASP 109 CO 0.00 0.00 0.00 -1.14 -1.33 0.00 0.00 177.20 174.73