#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1i3d s HIS 2 N 0.00 -0.96 0.07 1.61 2.46 -1.26 -5.15 115.29 112.07 1i3d s HIS 2 Ca 0.00 1.59 -0.22 0.00 0.47 0.00 0.00 55.06 56.90 1i3d s HIS 2 Cb 0.00 0.55 -0.06 0.00 -0.13 0.00 0.00 32.58 32.94 1i3d s HIS 2 CO 0.00 -0.48 0.67 -0.06 -2.47 0.00 0.00 174.74 172.40 1i3d s PHE 3 N 2.65 3.78 0.76 3.88 0.40 -1.26 -5.06 117.98 123.13 1i3d s PHE 3 Ca -0.03 1.39 -0.10 0.00 -0.60 0.00 0.00 56.93 57.60 1i3d s PHE 3 Cb -0.09 -2.67 0.07 0.00 0.51 0.00 0.00 43.02 40.84 1i3d s PHE 3 CO -0.18 0.43 1.11 0.95 0.70 0.00 0.00 175.22 178.23 1i3d s THR 4 N -0.61 2.19 0.30 0.64 -4.23 -1.26 -4.85 115.64 107.81 1i3d s THR 4 Ca 0.33 -0.09 -0.02 0.00 -1.18 0.00 0.00 61.69 60.74 1i3d s THR 4 Cb -0.20 -3.03 0.23 0.00 1.34 0.00 0.00 72.50 70.84 1i3d s THR 4 CO 0.21 -0.03 1.93 -0.33 -0.54 0.00 0.00 174.62 175.86 1i3d h GLU 5 N -0.85 0.99 -0.37 3.99 4.39 -1.99 0.24 114.58 120.97 1i3d h GLU 5 Ca -0.45 -0.10 -0.10 0.00 0.34 0.00 0.00 59.36 59.04 1i3d h GLU 5 Cb 1.32 -0.20 -0.01 0.00 -0.10 0.00 0.00 28.75 29.76 1i3d h GLU 5 CO 0.64 0.72 -0.16 0.93 -1.16 0.00 0.00 179.01 179.97 1i3d h GLU 6 N 1.00 0.77 -0.19 2.33 3.07 -1.99 -1.54 114.58 118.02 1i3d h GLU 6 Ca 0.26 -0.33 0.05 0.00 -0.50 0.00 0.00 59.36 58.83 1i3d h GLU 6 Cb 0.01 -0.03 -0.05 0.00 -0.84 0.00 0.00 28.75 27.84 1i3d h GLU 6 CO -0.04 0.95 -0.12 -0.44 -1.40 0.00 0.00 179.01 177.95 1i3d h ASP 7 N 0.56 -0.40 -0.93 1.42 3.32 -1.71 -1.10 116.42 117.58 1i3d h ASP 7 Ca 0.08 0.09 -0.00 0.00 0.02 0.00 0.00 57.03 57.22 1i3d h ASP 7 Cb 0.71 0.21 -0.05 0.00 0.22 0.00 0.00 39.33 40.42 1i3d h ASP 7 CO 0.05 -0.16 0.58 0.11 -1.72 0.00 0.00 179.24 178.10 1i3d h LYS 8 N -0.12 1.25 -0.36 3.56 1.57 -0.79 0.01 116.57 121.68 1i3d h LYS 8 Ca 0.11 -0.10 -0.10 0.00 -1.87 0.00 0.00 60.65 58.69 1i3d h LYS 8 Cb 0.28 -0.27 -0.02 0.00 0.08 0.00 0.00 32.23 32.31 1i3d h LYS 8 CO -0.26 0.86 -0.20 0.00 -0.57 0.00 0.00 179.45 179.27 1i3d h ALA 9 N 1.36 0.97 -0.22 3.86 0.00 -1.06 -0.56 119.26 123.62 1i3d h ALA 9 Ca 0.34 -0.35 -0.07 0.00 0.00 0.00 0.00 54.91 54.82 1i3d h ALA 9 Cb -0.09 -0.15 -0.00 0.00 0.00 0.00 0.00 17.79 17.55 1i3d h ALA 9 CO -0.07 0.60 -0.15 1.15 0.00 0.00 0.00 179.25 180.78 1i3d h THR 10 N 0.61 1.32 -0.17 0.00 2.02 -0.81 0.22 112.91 116.11 1i3d h THR 10 Ca 0.09 -1.27 -0.01 0.00 0.77 0.00 0.00 66.41 65.98 1i3d h THR 10 Cb 0.67 1.67 -0.01 0.00 -1.74 0.00 0.00 68.15 68.75 1i3d h THR 10 CO 0.05 0.39 0.05 0.40 0.37 0.00 0.00 175.52 176.78 1i3d h ILE 11 N 0.18 1.19 -0.20 3.11 2.04 -0.92 -1.72 117.51 121.20 1i3d h ILE 11 Ca 0.04 -0.61 -0.03 0.00 1.00 0.00 0.00 64.86 65.27 1i3d h ILE 11 Cb 0.68 1.28 -0.01 0.00 -0.74 0.00 0.00 36.82 38.03 1i3d h ILE 11 CO 0.04 0.19 0.01 0.74 0.00 0.00 0.00 178.15 179.13 1i3d h THR 12 N 0.08 1.24 -0.17 -0.27 2.02 -1.09 -1.47 112.91 113.25 1i3d h THR 12 Ca 0.05 -0.82 -0.01 0.00 0.77 0.00 0.00 66.41 66.41 1i3d h THR 12 Cb 0.24 1.39 -0.01 0.00 -1.74 0.00 0.00 68.15 68.03 1i3d h THR 12 CO -0.00 0.25 0.07 -1.28 0.37 0.00 0.00 175.52 174.93 1i3d h SER 13 N 0.12 0.24 -0.27 4.18 0.87 -0.94 -2.05 113.55 115.70 1i3d h SER 13 Ca 0.06 -0.16 -0.11 0.00 -1.23 0.00 0.00 61.79 60.35 1i3d h SER 13 Cb 0.36 -0.06 -0.01 0.00 -0.44 0.00 0.00 62.40 62.25 1i3d h SER 13 CO 0.01 0.33 -0.21 0.25 -0.53 0.00 0.00 176.83 176.68 1i3d h LEU 14 N 0.13 0.75 -1.15 2.23 5.85 -1.35 -2.47 115.31 119.30 1i3d h LEU 14 Ca 0.06 -0.26 -0.08 0.00 0.84 0.00 0.00 57.88 58.44 1i3d h LEU 14 Cb 0.16 -0.20 -0.01 0.00 0.37 0.00 0.00 40.66 40.98 1i3d h LEU 14 CO -0.01 0.94 -0.32 -0.25 -0.34 0.00 0.00 178.44 178.46 1i3d h TRP 15 N 0.65 0.19 0.00 1.25 2.91 -1.19 -2.21 115.95 117.56 1i3d h TRP 15 Ca 0.09 -0.04 0.00 0.00 1.13 0.00 0.00 58.89 60.07 1i3d h TRP 15 Cb 0.70 -0.05 0.00 0.00 -0.51 0.00 0.00 29.16 29.30 1i3d h TRP 15 CO 0.03 0.48 0.00 0.41 -1.03 0.00 0.00 178.44 178.34 1i3d n GLY 16 N -0.45 -0.91 0.75 2.65 0.00 -0.78 -0.78 105.19 105.68 1i3d n GLY 16 Ca -0.01 0.07 0.09 0.00 0.00 0.00 0.00 46.02 46.17 1i3d n GLY 16 CO 0.00 0.00 0.00 0.28 0.00 0.00 0.00 173.32 173.60 1i3d n LYS 17 N -1.90 1.61 -3.27 1.61 5.02 -0.84 -4.94 118.16 115.47 1i3d n LYS 17 Ca 0.01 -1.62 -0.35 0.00 -2.02 0.00 0.00 58.31 54.33 1i3d n LYS 17 Cb 0.10 -1.36 -0.06 0.00 -0.02 0.00 0.00 35.03 33.70 1i3d n LYS 17 CO 0.00 0.00 0.00 0.08 -0.52 0.00 0.00 177.40 176.96 1i3d s VAL 18 N -1.56 4.76 -0.53 -0.18 1.01 0.04 -5.02 120.40 118.92 1i3d s VAL 18 Ca 0.22 0.93 -0.20 0.00 0.00 0.00 0.00 61.98 62.93 1i3d s VAL 18 Cb 0.16 -3.74 0.06 0.00 0.00 0.00 0.00 36.38 32.86 1i3d s VAL 18 CO 0.23 0.15 0.71 0.21 0.00 0.00 0.00 175.10 176.40 1i3d s ASN 19 N -1.84 6.24 -0.16 3.32 2.47 -1.26 -4.88 114.94 118.83 1i3d s ASN 19 Ca 0.42 -0.86 -0.00 0.00 0.42 0.00 0.00 52.86 52.84 1i3d s ASN 19 Cb -0.14 -2.33 0.11 0.00 -1.45 0.00 0.00 41.25 37.44 1i3d s ASN 19 CO 0.20 -1.00 1.99 0.52 -3.72 0.00 0.00 177.10 175.08 1i3d n VAL 20 N 5.74 2.37 0.00 -5.21 0.31 -1.26 -1.22 118.33 119.06 1i3d n VAL 20 Ca -0.05 -1.06 0.00 0.00 -0.01 0.00 0.00 64.34 63.22 1i3d n VAL 20 Cb 0.45 -1.40 0.00 0.00 -0.91 0.00 0.00 33.84 31.98 1i3d n VAL 20 CO 0.00 0.00 0.00 1.21 -1.32 0.00 0.00 176.83 176.72 1i3d n GLU 21 N 0.90 2.22 0.00 5.55 4.07 -1.26 -4.79 120.64 127.33 1i3d n GLU 21 Ca 0.15 0.00 0.00 0.00 -0.06 0.00 0.00 57.16 57.25 1i3d n GLU 21 Cb 0.54 -0.80 0.00 0.00 -0.06 0.00 0.00 31.44 31.13 1i3d n GLU 21 CO 0.00 0.00 0.00 -0.25 -0.06 0.00 0.00 177.13 176.82 1i3d n ASP 22 N -0.96 4.38 -0.25 4.31 8.00 -1.05 -4.68 116.55 126.29 1i3d n ASP 22 Ca 0.00 0.00 -0.03 0.00 0.71 0.00 0.00 54.79 55.47 1i3d n ASP 22 Cb 0.00 0.22 0.08 0.00 -0.02 0.00 0.00 41.12 41.40 1i3d n ASP 22 CO 0.00 0.00 0.00 0.00 -0.39 0.00 0.00 177.20 176.81 1i3d h ALA 23 N 0.00 0.92 -0.23 2.24 0.00 -1.49 -0.99 119.26 119.71 1i3d h ALA 23 Ca 0.00 -0.02 -0.00 0.00 0.00 0.00 0.00 54.91 54.89 1i3d h ALA 23 Cb 0.99 -0.22 -0.01 0.00 0.00 0.00 0.00 17.79 18.54 1i3d h ALA 23 CO 0.00 0.21 0.14 0.78 0.00 0.00 0.00 179.25 180.38 1i3d h GLY 24 N 0.85 0.33 1.36 0.00 0.00 -1.76 0.79 103.07 104.64 1i3d h GLY 24 Ca 0.28 -0.14 -0.05 0.00 0.00 0.00 0.00 47.33 47.43 1i3d h GLY 24 CO -0.11 0.13 0.12 -1.33 0.00 0.00 0.00 176.54 175.35 1i3d h GLY 25 N 0.28 0.86 1.25 4.60 0.00 -1.64 -0.93 103.07 107.50 1i3d h GLY 25 Ca 0.08 -0.50 -0.10 0.00 0.00 0.00 0.00 47.33 46.81 1i3d h GLY 25 CO -0.02 0.47 -0.12 0.83 0.00 0.00 0.00 176.54 177.70 1i3d h GLU 26 N 0.77 0.88 -0.04 4.80 5.08 -0.93 0.11 114.58 125.24 1i3d h GLU 26 Ca 0.17 -0.31 -0.07 0.00 -1.00 0.00 0.00 59.36 58.15 1i3d h GLU 26 Cb 0.30 -0.06 0.00 0.00 0.50 0.00 0.00 28.75 29.49 1i3d h GLU 26 CO -0.00 0.95 -0.23 1.15 -1.00 0.00 0.00 179.01 179.87 1i3d h THR 27 N 0.78 1.46 -0.35 1.13 2.02 -0.30 -1.56 112.91 116.09 1i3d h THR 27 Ca 0.13 -1.70 -0.12 0.00 0.77 0.00 0.00 66.41 65.48 1i3d h THR 27 Cb 0.63 2.43 -0.01 0.00 -1.74 0.00 0.00 68.15 69.47 1i3d h THR 27 CO 0.04 0.48 -0.28 0.25 0.37 0.00 0.00 175.52 176.38 1i3d h LEU 28 N -0.31 0.75 -0.75 2.58 5.85 -1.19 -1.40 115.31 120.85 1i3d h LEU 28 Ca -0.02 -0.29 -0.04 0.00 0.84 0.00 0.00 57.88 58.37 1i3d h LEU 28 Cb 0.90 -0.21 -0.03 0.00 0.37 0.00 0.00 40.66 41.68 1i3d h LEU 28 CO 0.05 0.99 0.32 1.23 -0.34 0.00 0.00 178.44 180.69 1i3d h GLY 29 N 0.97 1.19 1.23 3.75 0.00 -0.82 -1.68 103.07 107.70 1i3d h GLY 29 Ca 0.08 -0.63 -0.09 0.00 0.00 0.00 0.00 47.33 46.69 1i3d h GLY 29 CO 0.07 0.59 -0.03 -0.09 0.00 0.00 0.00 176.54 177.08 1i3d h ARG 30 N 1.07 0.93 -0.36 4.80 2.43 -1.05 -1.54 114.38 120.65 1i3d h ARG 30 Ca 0.25 -0.29 0.03 0.00 -0.81 0.00 0.00 59.98 59.16 1i3d h ARG 30 Cb 0.18 -0.09 -0.03 0.00 -0.42 0.00 0.00 29.97 29.62 1i3d h ARG 30 CO -0.02 0.94 0.18 1.25 -1.51 0.00 0.00 179.97 180.80 1i3d h LEU 31 N 0.85 0.26 -1.30 3.80 5.85 -0.86 -0.24 115.31 123.67 1i3d h LEU 31 Ca 0.15 0.02 -0.06 0.00 0.84 0.00 0.00 57.88 58.83 1i3d h LEU 31 Cb 0.54 -0.03 -0.01 0.00 0.37 0.00 0.00 40.66 41.53 1i3d h LEU 31 CO 0.03 0.19 -0.14 -0.07 -0.34 0.00 0.00 178.44 178.11 1i3d h LEU 32 N 0.37 0.28 0.10 2.25 3.38 -0.85 -0.82 115.31 120.02 1i3d h LEU 32 Ca 0.15 -0.06 -0.01 0.00 0.09 0.00 0.00 57.88 58.05 1i3d h LEU 32 Cb 0.06 -0.07 0.00 0.00 0.09 0.00 0.00 40.66 40.74 1i3d h LEU 32 CO -0.11 0.45 -0.05 0.58 0.09 0.00 0.00 178.44 179.41 1i3d h VAL 33 N 0.28 0.71 -0.60 1.22 2.07 -0.97 -3.27 116.25 115.68 1i3d h VAL 33 Ca 0.06 -1.30 -0.08 0.00 0.82 0.00 0.00 66.70 66.20 1i3d h VAL 33 Cb 0.42 1.27 -0.02 0.00 -1.52 0.00 0.00 31.29 31.44 1i3d h VAL 33 CO 0.03 0.21 0.05 0.58 0.02 0.00 0.00 177.57 178.46 1i3d h VAL 34 N -0.96 1.26 -2.77 2.57 2.07 -1.04 -3.34 116.25 114.03 1i3d h VAL 34 Ca -0.01 -1.05 -0.61 0.00 0.82 0.00 0.00 66.70 65.84 1i3d h VAL 34 Cb 0.46 0.73 -0.41 0.00 -1.52 0.00 0.00 31.29 30.55 1i3d h VAL 34 CO 0.02 0.39 -0.68 -1.22 0.02 0.00 0.00 177.57 176.10 1i3d n TYR 35 N -4.20 2.34 -0.41 1.57 4.01 -0.32 -4.98 117.16 115.17 1i3d n TYR 35 Ca 0.04 -4.06 0.33 0.00 -0.16 0.00 0.00 57.90 54.04 1i3d n TYR 35 Cb 0.31 -0.43 0.62 0.00 -0.31 0.00 0.00 39.34 39.53 1i3d n TYR 35 CO 0.00 0.00 0.00 -1.35 -0.46 0.00 0.00 176.86 175.05 1i3d h PRO 36 N 5.19 0.16 -0.15 -0.72 0.11 -1.69 -0.84 132.00 134.06 1i3d h PRO 36 Ca 0.18 -0.01 0.04 0.00 0.11 0.00 0.00 66.00 66.32 1i3d h PRO 36 Cb 0.77 -0.04 -0.01 0.00 0.11 0.00 0.00 31.00 31.84 1i3d h PRO 36 CO 0.66 0.11 0.17 0.11 -0.21 0.00 0.00 178.00 178.83 1i3d h TRP 37 N 0.16 0.00 0.00 0.65 0.09 -1.92 -1.72 115.95 113.21 1i3d h TRP 37 Ca 0.75 0.00 -0.00 0.00 0.09 0.00 0.00 58.89 59.73 1i3d h TRP 37 Cb 2.29 0.00 -0.00 0.00 0.08 0.00 0.00 29.16 31.53 1i3d h TRP 37 CO -0.00 0.00 -0.00 1.79 0.09 0.00 0.00 178.44 180.31 1i3d h THR 38 N 0.00 0.01 -0.03 0.12 1.35 -1.47 -2.51 112.91 110.38 1i3d h THR 38 Ca 0.07 -0.24 0.01 0.00 -0.55 0.00 0.00 66.41 65.70 1i3d h THR 38 Cb 0.41 1.24 -0.00 0.00 -1.73 0.00 0.00 68.15 68.07 1i3d h THR 38 CO -0.00 0.00 0.03 1.56 -0.25 0.00 0.00 175.52 176.86 1i3d h GLN 39 N 0.00 0.00 -0.50 4.72 4.20 -1.52 -2.32 115.11 119.70 1i3d h GLN 39 Ca -0.00 0.00 0.14 0.00 0.06 0.00 0.00 58.65 58.85 1i3d h GLN 39 Cb 0.24 0.00 -0.02 0.00 0.30 0.00 0.00 27.48 28.00 1i3d h GLN 39 CO 0.00 0.00 0.36 -0.09 -0.67 0.00 0.00 178.83 178.43 1i3d h ARG 40 N 0.00 0.06 0.00 1.46 9.65 -1.64 -1.65 114.38 122.26 1i3d h ARG 40 Ca 0.01 -0.00 -0.00 0.00 -1.10 0.00 0.00 59.98 58.89 1i3d h ARG 40 Cb 0.08 -0.01 -0.00 0.00 -1.39 0.00 0.00 29.97 28.64 1i3d h ARG 40 CO -0.00 0.04 -0.01 0.74 2.80 0.00 0.00 179.97 183.54 1i3d h PHE 41 N 0.06 0.00 -0.75 2.20 0.04 -1.65 -3.29 116.94 113.54 1i3d h PHE 41 Ca 0.24 0.00 -0.53 0.00 2.80 0.00 0.00 57.97 60.48 1i3d h PHE 41 Cb 0.88 0.00 -0.35 0.00 2.20 0.00 0.00 35.95 38.68 1i3d h PHE 41 CO -0.00 0.01 -0.29 1.19 -0.60 0.00 0.00 178.31 178.62 1i3d n PHE 42 N -3.10 2.63 0.61 -0.55 3.72 -0.62 -4.79 117.46 115.36 1i3d n PHE 42 Ca 0.03 -2.35 0.06 0.00 -0.05 0.00 0.00 57.45 55.14 1i3d n PHE 42 Cb 0.47 -0.65 0.32 0.00 -0.94 0.00 0.00 39.48 38.69 1i3d n PHE 42 CO 0.00 0.00 0.00 -0.25 -0.05 0.00 0.00 176.76 176.46 1i3d n ASP 43 N -0.82 0.00 -0.32 4.37 10.43 -1.21 -1.16 116.55 127.83 1i3d n ASP 43 Ca 0.47 0.02 0.12 0.00 2.57 0.00 0.00 54.79 57.97 1i3d n ASP 43 Cb 0.89 -0.23 0.11 0.00 1.84 0.00 0.00 41.12 43.73 1i3d n ASP 43 CO 0.00 0.00 0.00 -1.54 -1.07 0.00 0.00 177.20 174.59 1i3d n SER 44 N -1.23 1.50 -0.32 -2.24 3.41 -1.26 -4.34 113.62 109.14 1i3d n SER 44 Ca 0.06 -1.18 0.14 0.00 -0.26 0.00 0.00 58.87 57.63 1i3d n SER 44 Cb 0.09 0.43 0.52 0.00 -0.26 0.00 0.00 64.21 64.99 1i3d n SER 44 CO 0.00 0.00 0.00 0.49 -0.16 0.00 0.00 175.04 175.37 1i3d n PHE 45 N -0.50 0.00 0.00 7.33 3.01 -0.31 -5.05 117.46 121.95 1i3d n PHE 45 Ca 0.09 0.00 0.00 0.00 1.01 0.00 0.00 57.45 58.55 1i3d n PHE 45 Cb 0.41 -0.06 0.00 0.00 -0.01 0.00 0.00 39.48 39.81 1i3d n PHE 45 CO 0.00 0.00 0.00 0.41 1.01 0.00 0.00 176.76 178.18 1i3d n GLY 46 N 1.23 -0.26 3.68 1.37 0.00 -1.26 -4.78 105.19 105.16 1i3d n GLY 46 Ca 0.17 -1.94 -0.42 0.00 0.00 0.00 0.00 46.02 43.83 1i3d n GLY 46 CO 0.00 0.00 0.00 0.21 0.00 0.00 0.00 173.32 173.53 1i3d s ASN 47 N -4.00 7.14 -0.18 1.61 2.47 -1.26 -4.88 114.94 115.84 1i3d s ASN 47 Ca 0.00 1.39 0.17 0.00 0.42 0.00 0.00 52.86 54.85 1i3d s ASN 47 Cb 0.00 -2.51 0.45 0.00 -1.45 0.00 0.00 41.25 37.74 1i3d s ASN 47 CO 0.00 -0.41 1.17 0.18 -3.72 0.00 0.00 177.10 174.32 1i3d n LEU 48 N 5.00 2.42 0.01 3.21 4.77 -1.26 -4.40 117.00 126.74 1i3d n LEU 48 Ca 0.07 -3.33 0.14 0.00 -0.03 0.00 0.00 56.01 52.86 1i3d n LEU 48 Cb 0.49 -0.10 0.58 0.00 -2.33 0.00 0.00 43.42 42.05 1i3d n LEU 48 CO 0.50 1.21 0.91 -1.54 -1.33 0.00 0.00 177.39 177.14 1i3d n SER 49 N -0.44 0.09 -3.97 -1.43 3.41 -1.26 -4.82 113.62 105.20 1i3d n SER 49 Ca 0.18 0.45 -0.10 0.00 -0.26 0.00 0.00 58.87 59.14 1i3d n SER 49 Cb 0.91 -0.46 -0.07 0.00 -0.26 0.00 0.00 64.21 64.33 1i3d n SER 49 CO 0.00 0.00 0.00 -0.94 -0.16 0.00 0.00 175.04 173.94 1i3d s SER 50 N -3.10 0.02 0.14 4.04 1.04 -1.26 -5.02 113.70 109.56 1i3d s SER 50 Ca 0.14 -0.89 -0.18 0.00 0.48 0.00 0.00 55.95 55.49 1i3d s SER 50 Cb 0.18 0.46 0.02 0.00 0.10 0.00 0.00 66.02 66.78 1i3d s SER 50 CO 0.55 -0.92 1.71 0.00 0.98 0.00 0.00 173.24 175.55 1i3d h ALA 51 N 2.50 0.22 -0.82 5.32 0.00 -1.98 0.34 119.26 124.85 1i3d h ALA 51 Ca -0.31 0.09 0.03 0.00 0.00 0.00 0.00 54.91 54.71 1i3d h ALA 51 Cb 1.23 0.16 -0.05 0.00 0.00 0.00 0.00 17.79 19.13 1i3d h ALA 51 CO 0.47 -0.43 0.53 1.03 0.00 0.00 0.00 179.25 180.84 1i3d h SER 52 N 0.05 0.88 -0.72 0.00 0.87 -1.99 0.13 113.55 112.78 1i3d h SER 52 Ca 0.13 -0.01 -0.03 0.00 -1.23 0.00 0.00 61.79 60.65 1i3d h SER 52 Cb 0.18 -0.20 -0.03 0.00 -0.44 0.00 0.00 62.40 61.91 1i3d h SER 52 CO -0.24 0.61 0.33 0.00 -0.53 0.00 0.00 176.83 177.00 1i3d h ALA 53 N 1.33 1.19 0.32 6.23 0.00 -1.72 -2.38 119.26 124.23 1i3d h ALA 53 Ca 0.32 -0.16 -0.02 0.00 0.00 0.00 0.00 54.91 55.05 1i3d h ALA 53 Cb -0.02 -0.29 0.00 0.00 0.00 0.00 0.00 17.79 17.48 1i3d h ALA 53 CO -0.10 0.61 -0.16 0.82 0.00 0.00 0.00 179.25 180.42 1i3d h ILE 54 N 1.06 0.49 0.00 0.00 2.04 -0.52 -2.03 117.51 118.54 1i3d h ILE 54 Ca 0.25 -0.76 0.00 0.00 1.00 0.00 0.00 64.86 65.36 1i3d h ILE 54 Cb 0.15 0.77 0.00 0.00 -0.74 0.00 0.00 36.82 37.00 1i3d h ILE 54 CO -0.03 0.11 0.00 0.24 0.00 0.00 0.00 178.15 178.47 1i3d h MET 55 N -0.95 0.00 -0.04 2.37 2.86 -0.79 -1.42 114.93 116.96 1i3d h MET 55 Ca -0.04 0.00 0.00 0.00 -2.06 0.00 0.00 59.70 57.60 1i3d h MET 55 Cb 0.51 0.00 0.00 0.00 0.06 0.00 0.00 31.60 32.17 1i3d h MET 55 CO 0.07 0.00 0.00 0.41 1.06 0.00 0.00 176.91 178.45 1i3d n GLY 56 N -0.75 0.62 3.67 8.32 0.00 -0.90 -4.94 105.19 111.21 1i3d n GLY 56 Ca -0.01 -0.58 -0.43 0.00 0.00 0.00 0.00 46.02 45.01 1i3d n GLY 56 CO 0.00 0.00 0.00 0.21 0.00 0.00 0.00 173.32 173.53 1i3d s ASN 57 N -1.65 7.06 0.54 1.61 3.84 -0.54 -4.91 114.94 120.89 1i3d s ASN 57 Ca 0.24 1.55 0.31 0.00 0.21 0.00 0.00 52.86 55.17 1i3d s ASN 57 Cb 0.17 -2.54 1.52 0.00 -0.55 0.00 0.00 41.25 39.85 1i3d s ASN 57 CO 0.25 -0.67 2.07 1.55 -2.79 0.00 0.00 177.10 177.51 1i3d h PRO 58 N 7.67 0.00 0.01 0.43 0.13 -1.90 -2.38 132.00 135.96 1i3d h PRO 58 Ca -0.25 0.00 -0.21 0.00 -0.87 0.00 0.00 66.00 64.67 1i3d h PRO 58 Cb 1.10 0.00 -0.03 0.00 0.13 0.00 0.00 31.00 32.20 1i3d h PRO 58 CO 0.95 0.09 -1.01 0.87 -0.23 0.00 0.00 178.00 178.67 1i3d h LYS 59 N 0.00 0.03 -0.18 0.86 1.57 -1.91 -1.13 116.57 115.81 1i3d h LYS 59 Ca -0.00 -0.04 -0.03 0.00 -1.87 0.00 0.00 60.65 58.70 1i3d h LYS 59 Cb 0.37 0.02 -0.01 0.00 0.08 0.00 0.00 32.23 32.69 1i3d h LYS 59 CO 0.01 1.01 -0.02 0.28 -0.57 0.00 0.00 179.45 180.16 1i3d h VAL 60 N 0.01 1.27 -0.51 0.50 2.07 -1.78 0.63 116.25 118.44 1i3d h VAL 60 Ca -0.02 -0.92 -0.07 0.00 0.82 0.00 0.00 66.70 66.52 1i3d h VAL 60 Cb 1.76 1.51 -0.02 0.00 -1.52 0.00 0.00 31.29 33.02 1i3d h VAL 60 CO 0.13 0.28 0.06 0.50 0.02 0.00 0.00 177.57 178.56 1i3d h LYS 61 N 0.07 0.86 -0.46 1.57 3.64 -1.31 0.41 116.57 121.35 1i3d h LYS 61 Ca 0.05 -0.24 -0.12 0.00 -1.27 0.00 0.00 60.65 59.06 1i3d h LYS 61 Cb 0.42 -0.09 -0.01 0.00 -0.41 0.00 0.00 32.23 32.13 1i3d h LYS 61 CO 0.01 0.86 -0.21 0.00 -2.27 0.00 0.00 179.45 177.85 1i3d h ALA 62 N 0.97 0.77 -0.02 5.00 0.00 -1.12 -2.20 119.26 122.65 1i3d h ALA 62 Ca 0.15 -0.38 -0.24 0.00 0.00 0.00 0.00 54.91 54.44 1i3d h ALA 62 Cb 0.43 -0.16 0.01 0.00 0.00 0.00 0.00 17.79 18.07 1i3d h ALA 62 CO 0.01 0.66 -0.95 1.25 0.00 0.00 0.00 179.25 180.22 1i3d h HIS 63 N 0.80 0.83 -0.12 0.00 -0.00 -0.68 -3.00 115.15 112.99 1i3d h HIS 63 Ca 0.11 -0.44 -0.00 0.00 -0.00 0.00 0.00 60.37 60.04 1i3d h HIS 63 Cb 0.76 -0.10 -0.01 0.00 -0.00 0.00 0.00 27.41 28.06 1i3d h HIS 63 CO 0.05 1.26 0.06 0.78 -0.00 0.00 0.00 177.93 180.08 1i3d h GLY 64 N 0.83 0.16 1.32 5.26 0.00 -0.77 -0.50 103.07 109.38 1i3d h GLY 64 Ca -0.09 -0.06 -0.06 0.00 0.00 0.00 0.00 47.33 47.11 1i3d h GLY 64 CO 0.18 0.06 0.10 1.70 0.00 0.00 0.00 176.54 178.58 1i3d h LYS 65 N 0.16 0.84 -0.04 4.80 3.64 -1.26 -1.88 116.57 122.84 1i3d h LYS 65 Ca 0.04 -0.19 -0.00 0.00 -1.27 0.00 0.00 60.65 59.23 1i3d h LYS 65 Cb 0.01 -0.12 -0.00 0.00 -0.41 0.00 0.00 32.23 31.71 1i3d h LYS 65 CO -0.01 0.78 0.02 0.87 -2.27 0.00 0.00 179.45 178.84 1i3d h LYS 66 N 0.81 0.05 -0.18 1.90 1.57 -1.07 -0.88 116.57 118.77 1i3d h LYS 66 Ca 0.17 -0.01 0.05 0.00 -1.87 0.00 0.00 60.65 58.99 1i3d h LYS 66 Cb 0.34 -0.01 -0.06 0.00 0.08 0.00 0.00 32.23 32.58 1i3d h LYS 66 CO 0.00 0.19 -0.22 0.28 -0.57 0.00 0.00 179.45 179.14 1i3d h VAL 67 N -0.09 0.45 0.00 0.50 2.07 -1.13 -0.71 116.25 117.33 1i3d h VAL 67 Ca 0.01 0.00 -0.05 0.00 0.82 0.00 0.00 66.70 67.48 1i3d h VAL 67 Cb 0.15 0.45 -0.01 0.00 -1.52 0.00 0.00 31.29 30.37 1i3d h VAL 67 CO -0.00 0.00 -0.26 -0.07 0.02 0.00 0.00 177.57 177.26 1i3d h LEU 68 N -0.25 0.00 -0.46 2.57 4.07 -1.31 -1.46 115.31 118.47 1i3d h LEU 68 Ca 0.12 0.00 -0.16 0.00 0.08 0.00 0.00 57.88 57.92 1i3d h LEU 68 Cb 0.43 0.00 -0.01 0.00 1.08 0.00 0.00 40.66 42.16 1i3d h LEU 68 CO -0.33 0.26 -0.46 0.74 -1.08 0.00 0.00 178.44 177.57 1i3d h THR 69 N 0.00 1.29 -0.16 0.22 2.02 -0.86 0.21 112.91 115.64 1i3d h THR 69 Ca -0.00 -1.65 -0.11 0.00 0.77 0.00 0.00 66.41 65.41 1i3d h THR 69 Cb 0.88 1.56 -0.01 0.00 -1.74 0.00 0.00 68.15 68.84 1i3d h THR 69 CO 0.03 0.53 -0.39 0.28 0.37 0.00 0.00 175.52 176.35 1i3d h SER 70 N 0.61 0.36 0.00 4.18 0.02 -0.89 -1.33 113.55 116.50 1i3d h SER 70 Ca 0.03 -0.15 -0.14 0.00 -0.84 0.00 0.00 61.79 60.69 1i3d h SER 70 Cb 1.03 -0.10 -0.01 0.00 0.14 0.00 0.00 62.40 63.46 1i3d h SER 70 CO 0.10 0.72 -0.47 0.25 -1.14 0.00 0.00 176.83 176.30 1i3d h LEU 71 N 0.29 0.58 -0.80 5.07 5.85 -1.00 -1.78 115.31 123.53 1i3d h LEU 71 Ca 0.03 -0.28 -0.06 0.00 0.84 0.00 0.00 57.88 58.41 1i3d h LEU 71 Cb 0.82 -0.17 -0.03 0.00 0.37 0.00 0.00 40.66 41.65 1i3d h LEU 71 CO 0.07 0.96 0.22 1.23 -0.34 0.00 0.00 178.44 180.58 1i3d h GLY 72 N 1.08 1.21 1.21 3.75 0.00 -0.23 -1.26 103.07 108.82 1i3d h GLY 72 Ca 0.03 -0.71 -0.10 0.00 0.00 0.00 0.00 47.33 46.55 1i3d h GLY 72 CO 0.09 0.66 -0.07 -1.80 0.00 0.00 0.00 176.54 175.42 1i3d h ASP 73 N 1.08 0.93 0.08 0.19 3.58 -0.94 -2.78 116.42 118.55 1i3d h ASP 73 Ca 0.23 -0.28 -0.02 0.00 0.42 0.00 0.00 57.03 57.39 1i3d h ASP 73 Cb 0.31 -0.25 -0.00 0.00 1.72 0.00 0.00 39.33 41.10 1i3d h ASP 73 CO -0.01 1.03 -0.08 0.00 -2.88 0.00 0.00 179.24 177.30 1i3d h ALA 74 N 1.06 1.85 0.00 -0.78 0.00 -0.44 -0.73 119.26 120.22 1i3d h ALA 74 Ca 0.14 -0.07 0.00 0.00 0.00 0.00 0.00 54.91 54.98 1i3d h ALA 74 Cb 0.60 -0.01 0.00 0.00 0.00 0.00 0.00 17.79 18.38 1i3d h ALA 74 CO 0.04 0.10 0.00 -0.89 0.00 0.00 0.00 179.25 178.50 1i3d n ILE 75 N -4.42 0.94 1.25 0.00 5.41 -0.56 -0.88 119.36 121.10 1i3d n ILE 75 Ca -0.03 0.24 0.14 0.00 1.00 0.00 0.00 62.75 64.10 1i3d n ILE 75 Cb 0.16 -1.01 0.57 0.00 -0.71 0.00 0.00 39.64 38.65 1i3d n ILE 75 CO 0.00 0.00 0.00 0.29 0.00 0.00 0.00 176.55 176.84 1i3d n LYS 76 N -1.42 0.38 -2.54 0.38 5.02 -0.28 -4.10 118.16 115.60 1i3d n LYS 76 Ca 0.04 -0.11 -0.11 0.00 -2.02 0.00 0.00 58.31 56.11 1i3d n LYS 76 Cb 0.13 -1.50 0.03 0.00 -0.02 0.00 0.00 35.03 33.68 1i3d n LYS 76 CO 0.00 0.00 0.00 0.72 -0.52 0.00 0.00 177.40 177.60 1i3d n HIS 77 N -1.21 1.88 0.18 2.13 8.25 -0.06 -4.92 115.22 121.47 1i3d n HIS 77 Ca 0.11 -2.34 0.16 0.00 -0.26 0.00 0.00 57.72 55.39 1i3d n HIS 77 Cb 0.30 -0.27 0.77 0.00 1.12 0.00 0.00 29.99 31.90 1i3d n HIS 77 CO 0.00 0.00 0.00 -0.07 0.64 0.00 0.00 176.34 176.91 1i3d h LEU 78 N 2.53 0.00 -1.05 2.41 3.38 -1.70 -0.65 115.31 120.24 1i3d h LEU 78 Ca 0.06 0.00 0.00 0.00 0.09 0.00 0.00 57.88 58.03 1i3d h LEU 78 Cb 1.31 0.00 0.00 0.00 0.09 0.00 0.00 40.66 42.06 1i3d h LEU 78 CO 0.46 0.00 0.00 0.47 0.09 0.00 0.00 178.44 179.46 1i3d n ASP 79 N -4.08 1.60 -2.87 -0.43 8.00 -1.26 -4.22 116.55 113.29 1i3d n ASP 79 Ca 0.02 -1.61 -0.12 0.00 0.71 0.00 0.00 54.79 53.79 1i3d n ASP 79 Cb 0.32 -0.06 0.04 0.00 -0.02 0.00 0.00 41.12 41.39 1i3d n ASP 79 CO 0.00 0.00 0.00 -0.67 -0.39 0.00 0.00 177.20 176.14 1i3d n ASP 80 N 0.26 -0.08 0.20 -2.24 2.03 -0.26 -4.97 116.55 111.48 1i3d n ASP 80 Ca 0.17 -2.98 0.04 0.00 0.52 0.00 0.00 54.79 52.55 1i3d n ASP 80 Cb 0.34 0.19 0.41 0.00 -0.72 0.00 0.00 41.12 41.34 1i3d n ASP 80 CO 0.00 0.00 0.00 -0.07 -1.92 0.00 0.00 177.20 175.21 1i3d h LEU 81 N 2.84 0.00 -0.11 -2.67 3.38 -1.69 -2.77 115.31 114.29 1i3d h LEU 81 Ca -0.06 0.00 -0.00 0.00 0.09 0.00 0.00 57.88 57.91 1i3d h LEU 81 Cb 1.11 0.00 -0.01 0.00 0.09 0.00 0.00 40.66 41.85 1i3d h LEU 81 CO 0.33 0.33 0.05 0.50 0.09 0.00 0.00 178.44 179.75 1i3d h LYS 82 N 0.00 0.16 -0.21 1.13 3.64 -1.90 -0.79 116.57 118.59 1i3d h LYS 82 Ca -0.00 -0.02 -0.14 0.00 -1.27 0.00 0.00 60.65 59.21 1i3d h LYS 82 Cb 0.63 -0.03 -0.01 0.00 -0.41 0.00 0.00 32.23 32.41 1i3d h LYS 82 CO 0.04 0.22 -0.47 0.78 -2.27 0.00 0.00 179.45 177.76 1i3d h GLY 83 N 0.05 0.59 1.96 5.01 0.00 -1.95 -2.34 103.07 106.39 1i3d h GLY 83 Ca 0.04 -0.63 -0.07 0.00 0.00 0.00 0.00 47.33 46.67 1i3d h GLY 83 CO -0.00 0.57 -0.31 -0.84 0.00 0.00 0.00 176.54 175.95 1i3d h THR 84 N 0.43 1.23 -0.60 4.70 2.02 -1.19 -2.71 112.91 116.79 1i3d h THR 84 Ca 0.03 -1.10 0.00 0.00 0.77 0.00 0.00 66.41 66.10 1i3d h THR 84 Cb 0.98 1.56 0.00 0.00 -1.74 0.00 0.00 68.15 68.95 1i3d h THR 84 CO 0.09 0.32 0.00 0.49 0.37 0.00 0.00 175.52 176.79 1i3d n PHE 85 N -4.16 0.82 -0.18 3.16 3.72 -0.33 -4.66 117.46 115.84 1i3d n PHE 85 Ca -0.02 -0.50 -0.01 0.00 -0.05 0.00 0.00 57.45 56.86 1i3d n PHE 85 Cb 0.36 -0.02 0.08 0.00 -0.94 0.00 0.00 39.48 38.97 1i3d n PHE 85 CO 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 176.76 176.71 1i3d h ALA 86 N 3.53 0.65 -0.59 4.37 0.00 -1.08 0.19 119.26 126.34 1i3d h ALA 86 Ca 0.00 0.10 -0.07 0.00 0.00 0.00 0.00 54.91 54.94 1i3d h ALA 86 Cb 0.92 0.10 -0.02 0.00 0.00 0.00 0.00 17.79 18.79 1i3d h ALA 86 CO 0.01 -0.26 0.10 0.37 0.00 0.00 0.00 179.25 179.46 1i3d h GLN 87 N 0.31 0.97 0.00 0.00 -0.00 -1.83 -2.26 115.11 112.29 1i3d h GLN 87 Ca 0.27 -0.26 -0.03 0.00 -0.00 0.00 0.00 58.65 58.64 1i3d h GLN 87 Cb 0.35 -0.11 -0.00 0.00 0.00 0.00 0.00 27.48 27.71 1i3d h GLN 87 CO -0.32 0.91 -0.13 -0.07 0.00 0.00 0.00 178.83 179.23 1i3d h LEU 88 N 0.87 0.00 -0.31 -2.39 3.38 -1.69 -1.86 115.31 113.31 1i3d h LEU 88 Ca 0.18 0.00 -0.07 0.00 0.09 0.00 0.00 57.88 58.07 1i3d h LEU 88 Cb 0.41 0.00 -0.01 0.00 0.09 0.00 0.00 40.66 41.15 1i3d h LEU 88 CO 0.01 0.13 -0.10 -1.28 0.09 0.00 0.00 178.44 177.29 1i3d h SER 89 N 0.00 0.62 -0.54 -0.43 0.87 -0.24 -0.88 113.55 112.95 1i3d h SER 89 Ca -0.00 -0.38 0.01 0.00 -1.23 0.00 0.00 61.79 60.19 1i3d h SER 89 Cb 0.57 -0.17 -0.03 0.00 -0.44 0.00 0.00 62.40 62.33 1i3d h SER 89 CO 0.02 0.86 0.35 -0.08 -0.53 0.00 0.00 176.83 177.45 1i3d h GLU 90 N 0.38 0.69 0.48 2.24 4.81 -0.92 0.63 114.58 122.89 1i3d h GLU 90 Ca 0.07 -0.04 -0.02 0.00 -0.13 0.00 0.00 59.36 59.24 1i3d h GLU 90 Cb 0.60 -0.16 0.00 0.00 0.63 0.00 0.00 28.75 29.83 1i3d h GLU 90 CO 0.04 0.46 -0.23 1.25 -0.73 0.00 0.00 179.01 179.79 1i3d h LEU 91 N 0.71 -0.55 -0.82 1.64 5.85 -1.20 -0.30 115.31 120.64 1i3d h LEU 91 Ca 0.20 -0.01 -0.08 0.00 0.84 0.00 0.00 57.88 58.83 1i3d h LEU 91 Cb -0.06 0.14 -0.02 0.00 0.37 0.00 0.00 40.66 41.09 1i3d h LEU 91 CO -0.06 -0.35 0.02 0.45 -0.34 0.00 0.00 178.44 178.16 1i3d h HIS 92 N -0.70 0.96 0.00 1.25 3.86 -1.04 -0.84 115.15 118.64 1i3d h HIS 92 Ca -0.07 -0.14 -0.06 0.00 -1.16 0.00 0.00 60.37 58.94 1i3d h HIS 92 Cb 0.52 -0.26 -0.01 0.00 1.06 0.00 0.00 27.41 28.72 1i3d h HIS 92 CO -0.03 0.86 -0.59 0.00 0.86 0.00 0.00 177.93 179.03 1i3d h ASP 94 N -1.00 0.55 0.02 0.00 3.32 -1.18 -2.96 116.42 115.16 1i3d h ASP 94 Ca -0.10 -0.43 -0.36 0.00 0.02 0.00 0.00 57.03 56.17 1i3d h ASP 94 Cb 0.69 -0.17 -0.05 0.00 0.22 0.00 0.00 39.33 40.02 1i3d h ASP 94 CO -0.06 1.22 -1.98 0.29 -1.72 0.00 0.00 179.24 176.99 1i3d n LYS 95 N -3.77 0.61 0.01 3.56 5.02 -0.95 -4.60 118.16 118.04 1i3d n LYS 95 Ca -0.07 0.37 0.11 0.00 -2.02 0.00 0.00 58.31 56.71 1i3d n LYS 95 Cb 0.82 -1.62 0.08 0.00 -0.02 0.00 0.00 35.03 34.28 1i3d n LYS 95 CO 0.00 0.00 0.00 1.28 -0.52 0.00 0.00 177.40 178.16 1i3d n LEU 96 N -4.12 0.67 -3.76 -0.35 4.77 -0.36 -4.98 117.00 108.86 1i3d n LEU 96 Ca -0.42 -0.13 -0.26 0.00 -0.03 0.00 0.00 56.01 55.16 1i3d n LEU 96 Cb 0.84 -0.13 0.05 0.00 -2.33 0.00 0.00 43.42 41.84 1i3d n LEU 96 CO 0.16 0.13 0.12 1.41 -1.33 0.00 0.00 177.39 177.88 1i3d n HIS 97 N -1.67 -2.41 -2.53 -1.77 8.25 -0.63 -4.93 115.22 109.53 1i3d n HIS 97 Ca 0.04 0.93 -0.41 0.00 -0.26 0.00 0.00 57.72 58.02 1i3d n HIS 97 Cb 0.37 -4.41 -0.04 0.00 1.12 0.00 0.00 29.99 27.03 1i3d n HIS 97 CO 0.00 0.00 0.00 0.08 0.64 0.00 0.00 176.34 177.06 1i3d s VAL 98 N -3.37 4.09 0.17 1.59 1.01 -0.29 -4.95 120.40 118.66 1i3d s VAL 98 Ca 0.50 1.66 -0.32 0.00 0.00 0.00 0.00 61.98 63.82 1i3d s VAL 98 Cb -0.24 -4.06 -0.11 0.00 0.00 0.00 0.00 36.38 31.97 1i3d s VAL 98 CO 0.79 0.22 1.76 -0.62 0.00 0.00 0.00 175.10 177.25 1i3d s ASP 99 N 0.39 6.41 0.57 3.32 -1.08 -1.26 -4.81 116.67 120.22 1i3d s ASP 99 Ca 0.52 2.81 0.28 0.00 -0.52 0.00 0.00 52.55 55.64 1i3d s ASP 99 Cb -0.28 -2.58 1.49 0.00 -1.46 0.00 0.00 42.92 40.09 1i3d s ASP 99 CO 0.32 -0.98 1.96 -0.65 0.52 0.00 0.00 175.17 176.34 1i3d h PRO 100 N 7.58 0.00 0.00 4.34 0.11 -1.98 0.31 132.00 142.36 1i3d h PRO 100 Ca -0.44 0.00 -0.06 0.00 0.11 0.00 0.00 66.00 65.61 1i3d h PRO 100 Cb 1.21 0.00 -0.01 0.00 0.11 0.00 0.00 31.00 32.31 1i3d h PRO 100 CO 0.95 0.00 -0.27 1.49 -0.21 0.00 0.00 178.00 179.96 1i3d h GLU 101 N 0.00 0.00 0.00 1.05 4.57 -1.99 -2.36 114.58 115.85 1i3d h GLU 101 Ca 0.21 0.00 -0.02 0.00 -1.18 0.00 0.00 59.36 58.37 1i3d h GLU 101 Cb 1.04 0.00 -0.00 0.00 -0.16 0.00 0.00 28.75 29.62 1i3d h GLU 101 CO -0.00 0.27 -0.11 -0.91 -1.18 0.00 0.00 179.01 177.08 1i3d h ASN 102 N 0.00 0.00 -0.29 1.04 2.35 -1.30 -2.40 115.58 114.98 1i3d h ASN 102 Ca -0.00 0.00 -0.14 0.00 -0.55 0.00 0.00 56.30 55.60 1i3d h ASN 102 Cb 0.72 0.00 -0.01 0.00 0.05 0.00 0.00 38.32 39.08 1i3d h ASN 102 CO 0.04 0.11 -0.35 -0.26 -1.65 0.00 0.00 177.43 175.32 1i3d h PHE 103 N 0.00 0.97 -0.00 1.19 0.04 -1.56 -0.29 116.94 117.29 1i3d h PHE 103 Ca -0.00 -0.27 -0.20 0.00 2.80 0.00 0.00 57.97 60.30 1i3d h PHE 103 Cb 0.30 -0.21 -0.01 0.00 2.20 0.00 0.00 35.95 38.22 1i3d h PHE 103 CO 0.00 1.05 -0.87 1.57 -0.60 0.00 0.00 178.31 179.46 1i3d h LYS 104 N 0.68 0.20 -0.34 1.51 2.10 -1.59 -2.43 116.57 116.71 1i3d h LYS 104 Ca 0.07 -0.22 -0.01 0.00 -2.00 0.00 0.00 60.65 58.48 1i3d h LYS 104 Cb 0.90 0.06 -0.02 0.00 -0.90 0.00 0.00 32.23 32.28 1i3d h LYS 104 CO 0.08 0.95 0.17 1.25 -2.00 0.00 0.00 179.45 179.90 1i3d h LEU 105 N 0.12 0.45 -0.79 7.07 5.85 -1.16 0.22 115.31 127.06 1i3d h LEU 105 Ca -0.04 -0.12 -0.08 0.00 0.84 0.00 0.00 57.88 58.48 1i3d h LEU 105 Cb 1.49 -0.11 -0.02 0.00 0.37 0.00 0.00 40.66 42.38 1i3d h LEU 105 CO 0.13 0.44 0.05 0.25 -0.34 0.00 0.00 178.44 178.97 1i3d h LEU 106 N 0.42 0.92 -0.59 2.25 5.85 -1.02 -2.00 115.31 121.14 1i3d h LEU 106 Ca 0.12 -0.22 -0.02 0.00 0.84 0.00 0.00 57.88 58.59 1i3d h LEU 106 Cb 0.11 -0.24 -0.03 0.00 0.37 0.00 0.00 40.66 40.87 1i3d h LEU 106 CO -0.02 0.95 0.29 1.23 -0.34 0.00 0.00 178.44 180.56 1i3d h GLY 107 N 1.01 0.90 2.00 3.75 0.00 -0.92 -0.12 103.07 109.69 1i3d h GLY 107 Ca 0.17 -0.44 -0.06 0.00 0.00 0.00 0.00 47.33 47.01 1i3d h GLY 107 CO 0.02 0.42 -0.27 3.43 0.00 0.00 0.00 176.54 180.14 1i3d h ASN 108 N 0.80 0.00 0.88 0.19 2.35 -0.70 -1.54 115.58 117.56 1i3d h ASN 108 Ca 0.20 0.00 -0.19 0.00 -0.55 0.00 0.00 56.30 55.76 1i3d h ASN 108 Cb 0.10 0.00 -0.03 0.00 0.05 0.00 0.00 38.32 38.44 1i3d h ASN 108 CO -0.03 0.27 -0.92 0.58 -1.65 0.00 0.00 177.43 175.68 1i3d h VAL 109 N 0.00 1.64 -0.32 2.81 2.07 -0.55 -2.38 116.25 119.51 1i3d h VAL 109 Ca -0.00 -3.09 -0.07 0.00 0.82 0.00 0.00 66.70 64.35 1i3d h VAL 109 Cb 0.54 2.68 -0.02 0.00 -1.52 0.00 0.00 31.29 32.98 1i3d h VAL 109 CO 0.03 0.89 -0.11 0.25 0.02 0.00 0.00 177.57 178.65 1i3d h LEU 110 N 0.01 0.52 -0.59 2.57 5.85 -0.26 -0.67 115.31 122.74 1i3d h LEU 110 Ca -0.02 -0.13 -0.06 0.00 0.84 0.00 0.00 57.88 58.51 1i3d h LEU 110 Cb 1.62 -0.14 -0.02 0.00 0.37 0.00 0.00 40.66 42.49 1i3d h LEU 110 CO 0.12 0.67 0.15 0.58 -0.34 0.00 0.00 178.44 179.62 1i3d h VAL 111 N 0.50 1.25 -0.59 1.05 2.07 -1.09 0.23 116.25 119.67 1i3d h VAL 111 Ca 0.09 -0.89 -0.02 0.00 0.82 0.00 0.00 66.70 66.70 1i3d h VAL 111 Cb 0.49 0.70 -0.03 0.00 -1.52 0.00 0.00 31.29 30.94 1i3d h VAL 111 CO 0.03 0.33 0.28 0.74 0.02 0.00 0.00 177.57 178.97 1i3d h THR 112 N 0.85 1.21 -0.54 2.57 2.02 -0.81 0.61 112.91 118.82 1i3d h THR 112 Ca 0.19 -0.61 -0.08 0.00 0.77 0.00 0.00 66.41 66.68 1i3d h THR 112 Cb 0.34 0.52 -0.02 0.00 -1.74 0.00 0.00 68.15 67.25 1i3d h THR 112 CO 0.00 0.24 0.01 0.58 0.37 0.00 0.00 175.52 176.72 1i3d h VAL 113 N 0.80 1.25 -0.38 3.16 2.07 -0.69 -0.18 116.25 122.28 1i3d h VAL 113 Ca 0.20 -1.07 -0.08 0.00 0.82 0.00 0.00 66.70 66.58 1i3d h VAL 113 Cb 0.13 0.83 -0.02 0.00 -1.52 0.00 0.00 31.29 30.71 1i3d h VAL 113 CO -0.02 0.38 -0.08 -0.07 0.02 0.00 0.00 177.57 177.80 1i3d h LEU 114 N 0.85 0.62 -0.55 2.57 3.38 -0.47 -1.58 115.31 120.13 1i3d h LEU 114 Ca 0.16 -0.16 -0.13 0.00 0.09 0.00 0.00 57.88 57.84 1i3d h LEU 114 Cb 0.49 -0.16 -0.01 0.00 0.09 0.00 0.00 40.66 41.07 1i3d h LEU 114 CO 0.02 0.74 -0.29 0.00 0.09 0.00 0.00 178.44 179.01 1i3d h ALA 115 N 1.33 0.74 -0.11 1.53 0.00 -0.31 0.48 119.26 122.91 1i3d h ALA 115 Ca 0.11 -0.41 -0.00 0.00 0.00 0.00 0.00 54.91 54.61 1i3d h ALA 115 Cb 0.49 -0.14 -0.01 0.00 0.00 0.00 0.00 17.79 18.13 1i3d h ALA 115 CO 0.03 0.66 0.07 0.82 0.00 0.00 0.00 179.25 180.82 1i3d h ILE 116 N 0.73 1.07 -0.01 0.00 2.04 -0.80 0.18 117.51 120.73 1i3d h ILE 116 Ca 0.08 -0.18 -0.21 0.00 1.00 0.00 0.00 64.86 65.55 1i3d h ILE 116 Cb 0.84 0.99 -0.00 0.00 -0.74 0.00 0.00 36.82 37.91 1i3d h ILE 116 CO 0.07 0.06 -0.89 0.45 0.00 0.00 0.00 178.15 177.84 1i3d h HIS 117 N 0.11 0.53 0.00 1.37 3.86 -1.13 -3.33 115.15 116.56 1i3d h HIS 117 Ca 0.04 -0.28 0.00 0.00 -1.16 0.00 0.00 60.37 58.97 1i3d h HIS 117 Cb 0.04 -0.06 0.00 0.00 1.06 0.00 0.00 27.41 28.45 1i3d h HIS 117 CO -0.05 1.09 -1.31 1.19 0.86 0.00 0.00 177.93 179.70 1i3d n PHE 118 N -3.74 0.00 -0.90 2.45 3.72 0.15 -5.04 117.46 114.10 1i3d n PHE 118 Ca -0.06 0.00 0.00 0.00 -0.05 0.00 0.00 57.45 57.34 1i3d n PHE 118 Cb 0.81 -0.16 0.00 0.00 -0.94 0.00 0.00 39.48 39.18 1i3d n PHE 118 CO 0.00 0.00 0.00 0.41 -0.05 0.00 0.00 176.76 177.12 1i3d n GLY 119 N 1.42 2.90 0.28 1.37 0.00 0.05 -1.60 105.19 109.61 1i3d n GLY 119 Ca 0.01 -0.14 0.16 0.00 0.00 0.00 0.00 46.02 46.06 1i3d n GLY 119 CO 0.00 0.00 0.00 0.50 0.00 0.00 0.00 173.32 173.82 1i3d h LYS 120 N 0.00 0.00 0.00 1.61 6.56 -1.96 0.14 116.57 122.91 1i3d h LYS 120 Ca 0.00 0.00 -0.04 0.00 -1.06 0.00 0.00 60.65 59.55 1i3d h LYS 120 Cb 0.00 0.00 -0.01 0.00 -0.57 0.00 0.00 32.23 31.65 1i3d h LYS 120 CO 0.00 0.00 -0.20 1.49 -2.06 0.00 0.00 179.45 178.68 1i3d h GLU 121 N 0.00 0.00 -4.14 3.15 4.81 -1.70 -3.31 114.58 113.39 1i3d h GLU 121 Ca 0.00 0.00 -0.72 0.00 -0.13 0.00 0.00 59.36 58.51 1i3d h GLU 121 Cb 0.23 0.00 -0.09 0.00 0.63 0.00 0.00 28.75 29.52 1i3d h GLU 121 CO 0.00 0.20 2.59 0.34 -0.73 0.00 0.00 179.01 181.41 1i3d n PHE 122 N -3.66 3.60 -1.48 0.92 7.35 0.47 -4.87 117.46 119.80 1i3d n PHE 122 Ca -0.01 -2.93 -0.29 0.00 -0.76 0.00 0.00 57.45 53.46 1i3d n PHE 122 Cb 0.32 -2.37 0.15 0.00 0.35 0.00 0.00 39.48 37.93 1i3d n PHE 122 CO 0.00 0.00 0.00 0.95 -0.76 0.00 0.00 176.76 176.95 1i3d s THR 123 N 2.43 1.99 0.25 -2.13 -4.23 -1.25 -4.67 115.64 108.03 1i3d s THR 123 Ca 0.46 0.00 -0.05 0.00 -1.18 0.00 0.00 61.69 60.91 1i3d s THR 123 Cb 0.10 -2.71 0.24 0.00 1.34 0.00 0.00 72.50 71.47 1i3d s THR 123 CO -0.04 0.00 1.89 -0.65 -0.54 0.00 0.00 174.62 175.28 1i3d h PRO 124 N -1.60 1.12 -0.64 3.99 0.11 -1.93 0.16 132.00 133.20 1i3d h PRO 124 Ca -0.51 -0.07 -0.09 0.00 0.11 0.00 0.00 66.00 65.45 1i3d h PRO 124 Cb 1.33 -0.25 -0.02 0.00 0.11 0.00 0.00 31.00 32.16 1i3d h PRO 124 CO 0.60 0.74 0.06 0.93 -0.21 0.00 0.00 178.00 180.13 1i3d h GLU 125 N 1.16 1.09 -0.72 1.05 5.08 -1.98 0.17 114.58 120.43 1i3d h GLU 125 Ca 0.38 -0.31 -0.04 0.00 -1.00 0.00 0.00 59.36 58.39 1i3d h GLU 125 Cb 0.05 -0.12 -0.03 0.00 0.50 0.00 0.00 28.75 29.15 1i3d h GLU 125 CO -0.13 1.02 0.29 0.28 -1.00 0.00 0.00 179.01 179.47 1i3d h VAL 126 N 1.01 1.24 -0.16 3.13 2.07 -1.65 -2.37 116.25 119.52 1i3d h VAL 126 Ca 0.19 -0.75 -0.11 0.00 0.82 0.00 0.00 66.70 66.84 1i3d h VAL 126 Cb 0.49 0.38 -0.01 0.00 -1.52 0.00 0.00 31.29 30.62 1i3d h VAL 126 CO 0.02 0.31 -0.39 -0.61 0.02 0.00 0.00 177.57 176.91 1i3d h GLN 127 N 1.04 0.37 -0.55 1.57 4.15 -0.31 -2.27 115.11 119.10 1i3d h GLN 127 Ca 0.24 -0.17 -0.00 0.00 0.77 0.00 0.00 58.65 59.48 1i3d h GLN 127 Cb 0.19 -0.00 -0.03 0.00 0.21 0.00 0.00 27.48 27.85 1i3d h GLN 127 CO -0.02 0.71 0.33 0.00 -1.93 0.00 0.00 178.83 177.91 1i3d h ALA 128 N 1.28 0.71 -0.71 3.38 0.00 -0.62 0.23 119.26 123.52 1i3d h ALA 128 Ca 0.03 -0.07 -0.04 0.00 0.00 0.00 0.00 54.91 54.82 1i3d h ALA 128 Cb 0.83 -0.22 -0.03 0.00 0.00 0.00 0.00 17.79 18.37 1i3d h ALA 128 CO 0.07 0.19 0.28 0.77 0.00 0.00 0.00 179.25 180.57 1i3d h SER 129 N 0.74 0.98 0.67 0.00 0.02 -1.08 -2.00 113.55 112.89 1i3d h SER 129 Ca 0.20 -0.17 -0.08 0.00 -0.84 0.00 0.00 61.79 60.90 1i3d h SER 129 Cb -0.00 -0.25 -0.01 0.00 0.14 0.00 0.00 62.40 62.27 1i3d h SER 129 CO -0.04 0.89 -0.37 -0.50 -1.14 0.00 0.00 176.83 175.66 1i3d h TRP 130 N 1.02 0.00 -0.12 3.45 4.06 -0.78 -2.15 115.95 121.43 1i3d h TRP 130 Ca 0.24 0.00 -0.12 0.00 2.06 0.00 0.00 58.89 61.07 1i3d h TRP 130 Cb 0.21 0.00 -0.01 0.00 -1.00 0.00 0.00 29.16 28.36 1i3d h TRP 130 CO 0.02 0.37 -0.45 1.96 -3.56 0.00 0.00 178.44 176.78 1i3d h GLN 131 N 0.00 0.28 -0.37 0.49 1.08 -0.25 -0.29 115.11 116.05 1i3d h GLN 131 Ca -0.00 -0.15 -0.15 0.00 -1.45 0.00 0.00 58.65 56.90 1i3d h GLN 131 Cb 0.81 0.00 -0.01 0.00 -0.05 0.00 0.00 27.48 28.24 1i3d h GLN 131 CO 0.05 0.68 -0.36 -0.22 -0.95 0.00 0.00 178.83 178.03 1i3d h LYS 132 N 0.23 0.87 -0.05 1.46 3.64 -1.00 -1.69 116.57 120.03 1i3d h LYS 132 Ca 0.02 -0.44 -0.01 0.00 -1.27 0.00 0.00 60.65 58.95 1i3d h LYS 132 Cb 0.89 0.01 -0.00 0.00 -0.41 0.00 0.00 32.23 32.71 1i3d h LYS 132 CO 0.07 1.09 0.01 1.98 -2.27 0.00 0.00 179.45 180.32 1i3d h MET 133 N 0.72 0.08 -0.48 1.90 4.05 -1.01 -1.10 114.93 119.08 1i3d h MET 133 Ca 0.07 -0.02 0.09 0.00 -0.28 0.00 0.00 59.70 59.56 1i3d h MET 133 Cb 0.93 -0.01 -0.08 0.00 -0.80 0.00 0.00 31.60 31.64 1i3d h MET 133 CO 0.09 0.32 -0.04 0.28 0.23 0.00 0.00 176.91 177.78 1i3d h VAL 134 N -0.18 0.59 -0.24 -5.77 2.07 -0.83 0.34 116.25 112.23 1i3d h VAL 134 Ca 0.01 -0.02 -0.00 0.00 0.82 0.00 0.00 66.70 67.51 1i3d h VAL 134 Cb 0.28 0.51 -0.01 0.00 -1.52 0.00 0.00 31.29 30.55 1i3d h VAL 134 CO 0.00 0.01 0.14 0.74 0.02 0.00 0.00 177.57 178.49 1i3d h THR 135 N 0.07 1.09 -0.77 2.57 2.02 -1.19 -1.55 112.91 115.15 1i3d h THR 135 Ca 0.24 -0.23 -0.04 0.00 0.77 0.00 0.00 66.41 67.15 1i3d h THR 135 Cb 0.36 0.81 -0.03 0.00 -1.74 0.00 0.00 68.15 67.55 1i3d h THR 135 CO -0.43 0.09 0.31 0.00 0.37 0.00 0.00 175.52 175.86 1i3d h ALA 136 N 1.04 1.10 -0.19 6.16 0.00 -0.63 -1.16 119.26 125.58 1i3d h ALA 136 Ca 0.09 -0.19 -0.03 0.00 0.00 0.00 0.00 54.91 54.77 1i3d h ALA 136 Cb 0.02 -0.30 -0.01 0.00 0.00 0.00 0.00 17.79 17.50 1i3d h ALA 136 CO -0.02 0.65 -0.01 0.28 0.00 0.00 0.00 179.25 180.15 1i3d h VAL 137 N 1.12 1.26 -0.95 0.00 2.07 -0.73 -1.70 116.25 117.32 1i3d h VAL 137 Ca 0.26 -0.90 0.06 0.00 0.82 0.00 0.00 66.70 66.93 1i3d h VAL 137 Cb 0.20 1.47 -0.06 0.00 -1.52 0.00 0.00 31.29 31.38 1i3d h VAL 137 CO -0.02 0.27 0.61 0.00 0.02 0.00 0.00 177.57 178.45 1i3d h ALA 138 N 0.77 1.30 -0.41 1.67 0.00 -1.09 -0.34 119.26 121.16 1i3d h ALA 138 Ca 0.05 -0.02 -0.09 0.00 0.00 0.00 0.00 54.91 54.85 1i3d h ALA 138 Cb 0.41 -0.29 -0.01 0.00 0.00 0.00 0.00 17.79 17.90 1i3d h ALA 138 CO 0.01 0.41 -0.09 1.03 0.00 0.00 0.00 179.25 180.61 1i3d h SER 139 N 1.12 0.78 -0.51 0.00 0.87 -1.08 -1.71 113.55 113.03 1i3d h SER 139 Ca 0.40 -0.36 -0.07 0.00 -1.23 0.00 0.00 61.79 60.54 1i3d h SER 139 Cb 0.13 -0.21 -0.02 0.00 -0.44 0.00 0.00 62.40 61.85 1i3d h SER 139 CO -0.16 0.96 0.07 0.00 -0.53 0.00 0.00 176.83 177.17 1i3d h ALA 140 N 0.85 1.07 0.00 6.23 0.00 -0.90 -1.97 119.26 124.55 1i3d h ALA 140 Ca 0.11 -0.25 -0.11 0.00 0.00 0.00 0.00 54.91 54.65 1i3d h ALA 140 Cb 0.61 -0.22 -0.02 0.00 0.00 0.00 0.00 17.79 18.16 1i3d h ALA 140 CO 0.04 0.60 -0.55 -0.07 0.00 0.00 0.00 179.25 179.27 1i3d h LEU 141 N 0.86 0.00 -1.29 0.00 3.38 -0.97 -3.02 115.31 114.27 1i3d h LEU 141 Ca 0.17 0.00 0.00 0.00 0.09 0.00 0.00 57.88 58.14 1i3d h LEU 141 Cb 0.41 0.00 0.00 0.00 0.09 0.00 0.00 40.66 41.16 1i3d h LEU 141 CO 0.01 0.55 0.00 -1.54 0.09 0.00 0.00 178.44 177.55 1i3d n SER 142 N -3.33 1.96 -0.33 -0.43 3.41 -0.65 -4.43 113.62 109.81 1i3d n SER 142 Ca 0.01 -1.70 0.10 0.00 -0.26 0.00 0.00 58.87 57.03 1i3d n SER 142 Cb 0.71 -0.07 0.28 0.00 -0.26 0.00 0.00 64.21 64.87 1i3d n SER 142 CO 0.00 0.00 0.00 -1.28 -0.16 0.00 0.00 175.04 173.60 1i3d h SER 143 N 2.82 0.71 0.20 4.04 0.87 -1.22 0.14 113.55 121.11 1i3d h SER 143 Ca 0.00 0.09 0.00 0.00 -1.23 0.00 0.00 61.79 60.65 1i3d h SER 143 Cb 0.61 -0.04 0.00 0.00 -0.44 0.00 0.00 62.40 62.53 1i3d h SER 143 CO 0.00 0.28 0.00 0.54 -0.53 0.00 0.00 176.83 177.12 1i3d n ARG 144 N -4.79 0.13 0.05 2.24 5.12 -1.26 -0.43 116.66 117.72 1i3d n ARG 144 Ca 0.21 0.55 0.12 0.00 -1.93 0.00 0.00 57.85 56.80 1i3d n ARG 144 Cb 0.50 -1.87 0.12 0.00 -1.16 0.00 0.00 32.46 30.05 1i3d n ARG 144 CO 0.00 0.00 0.00 0.66 -1.93 0.00 0.00 177.63 176.36 1i3d n TYR 145 N -2.13 0.44 -0.17 -1.55 4.01 0.03 -4.99 117.16 112.80 1i3d n TYR 145 Ca -0.00 0.13 0.00 0.00 -0.16 0.00 0.00 57.90 57.87 1i3d n TYR 145 Cb 0.08 -0.57 0.00 0.00 -0.31 0.00 0.00 39.34 38.54 1i3d n TYR 145 CO 0.00 0.00 0.00 0.72 -0.46 0.00 0.00 176.86 177.12