#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3a0g s LEU 2 N 0.00 4.48 1.07 7.52 1.43 -1.26 -5.05 118.68 126.87 3a0g s LEU 2 Ca 0.00 1.73 -0.18 0.00 -1.03 0.00 0.00 54.13 54.65 3a0g s LEU 2 Cb 0.00 -3.53 0.24 0.00 0.03 0.00 0.00 46.19 42.93 3a0g s LEU 2 CO 0.00 -0.08 1.23 -0.94 0.23 0.00 0.00 176.35 176.79 3a0g s SER 3 N 0.12 2.12 0.19 2.29 1.04 -1.26 -4.85 113.70 113.34 3a0g s SER 3 Ca 0.46 0.41 -0.10 0.00 0.48 0.00 0.00 55.95 57.21 3a0g s SER 3 Cb -0.23 -0.53 0.10 0.00 0.10 0.00 0.00 66.02 65.46 3a0g s SER 3 CO 0.29 -3.36 1.71 0.00 0.98 0.00 0.00 173.24 172.85 3a0g h ALA 4 N -2.07 0.88 -0.32 5.32 0.00 -1.99 -1.08 119.26 120.00 3a0g h ALA 4 Ca -0.44 -0.23 0.02 0.00 0.00 0.00 0.00 54.91 54.26 3a0g h ALA 4 Cb 1.26 -0.26 -0.03 0.00 0.00 0.00 0.00 17.79 18.76 3a0g h ALA 4 CO 0.36 0.58 0.15 0.00 0.00 0.00 0.00 179.25 180.34 3a0g h ALA 5 N 1.07 0.38 -0.51 0.00 0.00 -2.00 -2.38 119.26 115.84 3a0g h ALA 5 Ca 0.21 0.02 0.09 0.00 0.00 0.00 0.00 54.91 55.23 3a0g h ALA 5 Cb 0.34 -0.04 -0.07 0.00 0.00 0.00 0.00 17.79 18.02 3a0g h ALA 5 CO -0.00 -0.23 0.09 -0.44 0.00 0.00 0.00 179.25 178.66 3a0g h ASP 6 N 0.31 -0.03 -0.71 0.00 3.45 -1.88 0.07 116.42 117.65 3a0g h ASP 6 Ca 0.13 0.09 -0.00 0.00 0.43 0.00 0.00 57.03 57.68 3a0g h ASP 6 Cb 0.06 0.14 -0.03 0.00 -0.56 0.00 0.00 39.33 38.93 3a0g h ASP 6 CO -0.10 0.01 0.43 0.11 -1.57 0.00 0.00 179.24 178.12 3a0g h LYS 7 N 0.22 0.97 -0.13 3.56 1.57 -0.92 -0.23 116.57 121.60 3a0g h LYS 7 Ca 0.26 -0.08 -0.21 0.00 -1.87 0.00 0.00 60.65 58.74 3a0g h LYS 7 Cb 0.35 -0.20 0.01 0.00 0.08 0.00 0.00 32.23 32.46 3a0g h LYS 7 CO -0.35 0.68 -0.76 -0.91 -0.57 0.00 0.00 179.45 177.55 3a0g h ASN 8 N 0.99 0.80 -0.60 0.86 2.35 -0.79 -0.78 115.58 118.41 3a0g h ASN 8 Ca 0.26 -0.52 -0.05 0.00 -0.55 0.00 0.00 56.30 55.43 3a0g h ASN 8 Cb -0.03 -0.24 -0.03 0.00 0.05 0.00 0.00 38.32 38.07 3a0g h ASN 8 CO -0.05 1.31 0.20 0.78 -1.65 0.00 0.00 177.43 178.01 3a0g h ASN 9 N 0.46 0.90 -0.21 5.81 2.35 -0.75 -0.35 115.58 123.80 3a0g h ASN 9 Ca -0.04 -0.16 -0.06 0.00 -0.55 0.00 0.00 56.30 55.49 3a0g h ASN 9 Cb 1.37 -0.24 -0.01 0.00 0.05 0.00 0.00 38.32 39.50 3a0g h ASN 9 CO 0.15 0.85 -0.10 0.58 -1.65 0.00 0.00 177.43 177.26 3a0g h VAL 10 N 0.94 1.31 -0.36 2.81 2.07 -0.77 -2.29 116.25 119.96 3a0g h VAL 10 Ca 0.21 -1.17 -0.03 0.00 0.82 0.00 0.00 66.70 66.53 3a0g h VAL 10 Cb 0.27 1.62 -0.02 0.00 -1.52 0.00 0.00 31.29 31.65 3a0g h VAL 10 CO -0.01 0.36 0.11 0.11 0.02 0.00 0.00 177.57 178.16 3a0g h LYS 11 N 0.14 0.57 -0.29 1.57 1.57 -0.95 -1.13 116.57 118.05 3a0g h LYS 11 Ca 0.05 -0.12 -0.01 0.00 -1.87 0.00 0.00 60.65 58.70 3a0g h LYS 11 Cb 0.59 -0.08 -0.01 0.00 0.08 0.00 0.00 32.23 32.81 3a0g h LYS 11 CO 0.03 0.59 0.16 1.15 -0.57 0.00 0.00 179.45 180.80 3a0g h THR 12 N 0.44 1.13 -0.54 -0.16 2.02 -1.11 -0.81 112.91 113.88 3a0g h THR 12 Ca 0.12 -0.36 -0.07 0.00 0.77 0.00 0.00 66.41 66.87 3a0g h THR 12 Cb 0.26 0.84 -0.02 0.00 -1.74 0.00 0.00 68.15 67.49 3a0g h THR 12 CO -0.00 0.13 0.06 0.74 0.37 0.00 0.00 175.52 176.82 3a0g h THR 13 N 0.35 1.26 -0.59 3.16 2.02 -1.38 -2.43 112.91 115.31 3a0g h THR 13 Ca 0.10 -1.01 -0.08 0.00 0.77 0.00 0.00 66.41 66.19 3a0g h THR 13 Cb 0.07 0.85 -0.02 0.00 -1.74 0.00 0.00 68.15 67.31 3a0g h THR 13 CO -0.02 0.36 0.06 -0.25 0.37 0.00 0.00 175.52 176.05 3a0g h TRP 14 N 0.81 1.06 -0.17 3.16 2.91 -1.10 -1.11 115.95 121.51 3a0g h TRP 14 Ca 0.16 -0.16 -0.11 0.00 1.13 0.00 0.00 58.89 59.91 3a0g h TRP 14 Cb 0.45 -0.29 -0.01 0.00 -0.51 0.00 0.00 29.16 28.80 3a0g h TRP 14 CO 0.03 0.93 -0.39 -0.44 -1.03 0.00 0.00 178.44 177.55 3a0g h ASP 15 N 0.89 0.39 -0.21 2.65 3.32 -1.16 -2.05 116.42 120.26 3a0g h ASP 15 Ca 0.17 -0.17 -0.05 0.00 0.02 0.00 0.00 57.03 57.01 3a0g h ASP 15 Cb 0.47 -0.11 -0.01 0.00 0.22 0.00 0.00 39.33 39.90 3a0g h ASP 15 CO 0.02 0.75 -0.07 0.50 -1.72 0.00 0.00 179.24 178.72 3a0g h LYS 16 N 0.32 0.41 -0.75 3.56 3.64 -1.15 -2.93 116.57 119.68 3a0g h LYS 16 Ca 0.03 -0.17 0.11 0.00 -1.27 0.00 0.00 60.65 59.35 3a0g h LYS 16 Cb 0.83 -0.02 -0.08 0.00 -0.41 0.00 0.00 32.23 32.56 3a0g h LYS 16 CO 0.07 0.68 0.37 0.82 -2.27 0.00 0.00 179.45 179.12 3a0g h ILE 17 N 0.13 0.81 0.00 2.00 2.04 -1.15 -3.45 117.51 117.89 3a0g h ILE 17 Ca 0.05 -0.21 0.00 0.00 1.00 0.00 0.00 64.86 65.70 3a0g h ILE 17 Cb 0.54 0.15 0.00 0.00 -0.74 0.00 0.00 36.82 36.77 3a0g h ILE 17 CO 0.02 0.11 0.00 0.61 0.00 0.00 0.00 178.15 178.90 3a0g n GLY 18 N -1.31 3.84 0.07 5.37 0.00 -0.78 -2.16 105.19 110.22 3a0g n GLY 18 Ca 0.13 0.21 0.12 0.00 0.00 0.00 0.00 46.02 46.48 3a0g n GLY 18 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 3a0g n GLY 19 N 0.00 -1.46 0.00 -0.02 0.00 -1.26 -3.18 105.19 99.28 3a0g n GLY 19 Ca 0.00 -0.02 0.11 0.00 0.00 0.00 0.00 46.02 46.11 3a0g n GLY 19 CO 0.00 0.00 0.00 1.42 0.00 0.00 0.00 173.32 174.74 3a0g n HIS 20 N -1.99 0.00 -0.20 1.61 -0.00 -0.92 -4.41 115.22 109.31 3a0g n HIS 20 Ca 0.05 0.00 -0.07 0.00 -0.00 0.00 0.00 57.72 57.70 3a0g n HIS 20 Cb 0.32 -0.26 0.08 0.00 -0.00 0.00 0.00 29.99 30.14 3a0g n HIS 20 CO 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 176.34 176.34 3a0g h ALA 21 N 3.05 0.99 -0.64 -1.41 0.00 -1.73 -1.41 119.26 118.10 3a0g h ALA 21 Ca 0.00 -0.26 -0.07 0.00 0.00 0.00 0.00 54.91 54.58 3a0g h ALA 21 Cb 0.18 -0.24 -0.03 0.00 0.00 0.00 0.00 17.79 17.71 3a0g h ALA 21 CO 0.00 0.64 0.12 0.00 0.00 0.00 0.00 179.25 180.01 3a0g h ALA 22 N 1.14 0.85 -0.62 0.00 0.00 -1.83 0.22 119.26 119.01 3a0g h ALA 22 Ca 0.19 -0.26 0.09 0.00 0.00 0.00 0.00 54.91 54.93 3a0g h ALA 22 Cb 0.43 -0.24 -0.07 0.00 0.00 0.00 0.00 17.79 17.90 3a0g h ALA 22 CO 0.01 0.60 0.26 0.93 0.00 0.00 0.00 179.25 181.05 3a0g h GLU 23 N 0.97 0.45 -0.14 0.00 5.08 -1.62 -0.84 114.58 118.48 3a0g h GLU 23 Ca 0.20 -0.03 -0.17 0.00 -1.00 0.00 0.00 59.36 58.36 3a0g h GLU 23 Cb 0.41 -0.10 -0.01 0.00 0.50 0.00 0.00 28.75 29.56 3a0g h GLU 23 CO 0.01 0.30 -0.62 1.88 -1.00 0.00 0.00 179.01 179.57 3a0g h TYR 24 N 0.46 0.64 -0.14 4.33 0.99 -0.28 -1.99 116.97 120.97 3a0g h TYR 24 Ca 0.31 -0.25 -0.11 0.00 2.00 0.00 0.00 58.73 60.68 3a0g h TYR 24 Cb 0.36 -0.11 0.00 0.00 1.00 0.00 0.00 36.73 37.98 3a0g h TYR 24 CO -0.15 0.98 -0.35 0.28 -0.00 0.00 0.00 178.16 178.93 3a0g h VAL 25 N 0.36 1.36 -0.84 -2.88 2.07 -0.92 -0.97 116.25 114.44 3a0g h VAL 25 Ca -0.01 -1.63 0.16 0.00 0.82 0.00 0.00 66.70 66.03 3a0g h VAL 25 Cb 1.18 2.05 -0.10 0.00 -1.52 0.00 0.00 31.29 32.89 3a0g h VAL 25 CO 0.11 0.49 0.41 0.00 0.02 0.00 0.00 177.57 178.60 3a0g h ALA 26 N 0.53 1.26 -0.58 1.67 0.00 -0.99 0.38 119.26 121.54 3a0g h ALA 26 Ca -0.00 0.10 -0.10 0.00 0.00 0.00 0.00 54.91 54.91 3a0g h ALA 26 Cb 0.96 0.02 -0.02 0.00 0.00 0.00 0.00 17.79 18.75 3a0g h ALA 26 CO 0.08 -0.14 -0.03 1.49 0.00 0.00 0.00 179.25 180.65 3a0g h GLU 27 N 0.57 1.04 -0.63 0.00 4.81 -1.15 -0.76 114.58 118.47 3a0g h GLU 27 Ca 0.47 -0.34 0.11 0.00 -0.13 0.00 0.00 59.36 59.47 3a0g h GLU 27 Cb 0.70 -0.09 -0.08 0.00 0.63 0.00 0.00 28.75 29.91 3a0g h GLU 27 CO -0.39 1.03 0.18 0.78 -0.73 0.00 0.00 179.01 179.88 3a0g h GLY 28 N 0.98 0.85 0.85 1.92 0.00 -0.46 0.52 103.07 107.73 3a0g h GLY 28 Ca 0.16 -0.07 -0.00 0.00 0.00 0.00 0.00 47.33 47.43 3a0g h GLY 28 CO 0.03 -0.09 0.00 1.41 0.00 0.00 0.00 176.54 177.89 3a0g h LEU 29 N 0.32 0.00 -0.15 3.11 3.38 -0.33 -0.27 115.31 121.38 3a0g h LEU 29 Ca 0.33 -0.15 0.04 0.00 0.09 0.00 0.00 57.88 58.19 3a0g h LEU 29 Cb 0.48 -0.00 -0.05 0.00 0.09 0.00 0.00 40.66 41.18 3a0g h LEU 29 CO -0.38 0.15 -0.13 0.74 0.09 0.00 0.00 178.44 178.91 3a0g h THR 30 N -0.15 0.63 -0.57 0.22 2.02 -0.82 0.40 112.91 114.63 3a0g h THR 30 Ca 0.00 0.00 0.10 0.00 0.77 0.00 0.00 66.41 67.28 3a0g h THR 30 Cb 0.15 0.63 -0.08 0.00 -1.74 0.00 0.00 68.15 67.11 3a0g h THR 30 CO -0.00 0.00 0.15 0.03 0.37 0.00 0.00 175.52 176.07 3a0g h ARG 31 N -0.16 0.29 -0.23 6.66 3.08 -0.84 -0.82 114.38 122.37 3a0g h ARG 31 Ca 0.10 -0.02 0.02 0.00 0.07 0.00 0.00 59.98 60.15 3a0g h ARG 31 Cb 0.30 -0.06 -0.02 0.00 0.08 0.00 0.00 29.97 30.26 3a0g h ARG 31 CO -0.24 0.19 0.10 1.98 -1.07 0.00 0.00 179.97 180.93 3a0g h MET 32 N 0.29 0.22 -0.48 0.04 4.05 -0.45 -0.11 114.93 118.50 3a0g h MET 32 Ca 0.30 -0.01 0.00 0.00 -0.28 0.00 0.00 59.70 59.71 3a0g h MET 32 Cb 0.41 -0.05 -0.02 0.00 -0.80 0.00 0.00 31.60 31.13 3a0g h MET 32 CO -0.35 0.15 0.32 0.74 0.23 0.00 0.00 176.91 177.99 3a0g h PHE 33 N 0.23 0.60 0.08 1.39 0.04 -0.62 0.24 116.94 118.90 3a0g h PHE 33 Ca 0.10 0.01 -0.30 0.00 2.80 0.00 0.00 57.97 60.58 3a0g h PHE 33 Cb 0.04 -0.20 -0.02 0.00 2.20 0.00 0.00 35.95 37.96 3a0g h PHE 33 CO -0.10 0.38 -1.60 0.00 -0.60 0.00 0.00 178.31 176.39 3a0g h THR 34 N 0.65 1.05 0.00 -1.55 1.03 -0.91 -3.27 112.91 109.91 3a0g h THR 34 Ca 0.17 -2.76 -0.17 0.00 -0.01 0.00 0.00 66.41 63.65 3a0g h THR 34 Cb -0.08 2.65 -0.03 0.00 -1.07 0.00 0.00 68.15 69.62 3a0g h THR 34 CO -0.04 0.76 -1.10 0.28 -0.01 0.00 0.00 175.52 175.41 3a0g h SER 35 N 0.05 0.00 -2.35 0.00 0.02 -0.90 -3.39 113.55 106.97 3a0g h SER 35 Ca -0.26 0.00 -0.59 0.00 -0.84 0.00 0.00 61.79 60.10 3a0g h SER 35 Cb 2.00 0.00 -0.40 0.00 0.14 0.00 0.00 62.40 64.13 3a0g h SER 35 CO 0.13 0.66 -0.80 0.49 -1.14 0.00 0.00 176.83 176.17 3a0g n PHE 36 N -3.08 1.61 -0.06 3.45 3.01 0.83 -5.01 117.46 118.21 3a0g n PHE 36 Ca -0.05 -3.87 0.15 0.00 1.01 0.00 0.00 57.45 54.69 3a0g n PHE 36 Cb 0.85 -0.36 0.56 0.00 -0.01 0.00 0.00 39.48 40.51 3a0g n PHE 36 CO 0.00 0.00 0.00 -1.35 1.01 0.00 0.00 176.76 176.42 3a0g h PRO 37 N 4.64 0.27 -1.45 -1.08 0.11 -1.73 -0.17 132.00 132.59 3a0g h PRO 37 Ca 0.17 -0.02 0.42 0.00 0.11 0.00 0.00 66.00 66.68 3a0g h PRO 37 Cb 0.79 -0.06 -0.06 0.00 0.11 0.00 0.00 31.00 31.78 3a0g h PRO 37 CO 0.62 0.18 1.05 0.00 -0.21 0.00 0.00 178.00 179.64 3a0g h THR 38 N 0.28 0.27 0.00 -1.15 1.03 -1.92 -0.41 112.91 111.01 3a0g h THR 38 Ca 0.28 0.00 -0.03 0.00 -0.01 0.00 0.00 66.41 66.65 3a0g h THR 38 Cb 0.72 0.27 -0.00 0.00 -1.07 0.00 0.00 68.15 68.06 3a0g h THR 38 CO -0.06 0.00 -0.15 0.71 -0.01 0.00 0.00 175.52 176.01 3a0g h THR 39 N 0.00 0.34 -0.43 0.00 1.35 -1.34 -2.96 112.91 109.86 3a0g h THR 39 Ca 0.69 -0.96 0.13 0.00 -0.55 0.00 0.00 66.41 65.71 3a0g h THR 39 Cb 2.77 1.73 -0.02 0.00 -1.73 0.00 0.00 68.15 70.91 3a0g h THR 39 CO -0.01 0.14 0.34 0.11 -0.25 0.00 0.00 175.52 175.85 3a0g h LYS 40 N 0.00 0.00 -1.14 4.72 1.57 -1.26 -2.65 116.57 117.81 3a0g h LYS 40 Ca -0.00 0.00 0.33 0.00 -1.87 0.00 0.00 60.65 59.11 3a0g h LYS 40 Cb 0.72 0.00 -0.10 0.00 0.08 0.00 0.00 32.23 32.93 3a0g h LYS 40 CO 0.02 0.00 0.74 1.15 -0.57 0.00 0.00 179.45 180.79 3a0g h THR 41 N 0.00 0.37 0.00 -0.16 2.02 -1.69 0.18 112.91 113.63 3a0g h THR 41 Ca 0.21 -0.09 0.00 0.00 0.77 0.00 0.00 66.41 67.30 3a0g h THR 41 Cb 0.88 0.08 0.00 0.00 -1.74 0.00 0.00 68.15 67.37 3a0g h THR 41 CO -0.00 0.05 -0.04 -1.22 0.37 0.00 0.00 175.52 174.67 3a0g n TYR 42 N -4.64 0.78 -1.51 3.16 4.01 -1.00 -3.63 117.16 114.33 3a0g n TYR 42 Ca 0.30 0.23 0.06 0.00 -0.16 0.00 0.00 57.90 58.33 3a0g n TYR 42 Cb 1.09 -0.86 0.20 0.00 -0.31 0.00 0.00 39.34 39.46 3a0g n TYR 42 CO 0.00 0.00 0.00 1.19 -0.46 0.00 0.00 176.86 177.59 3a0g n PHE 43 N -2.15 0.04 0.15 -0.72 3.01 0.62 -4.77 117.46 113.63 3a0g n PHE 43 Ca 0.06 -1.42 0.15 0.00 1.01 0.00 0.00 57.45 57.24 3a0g n PHE 43 Cb 0.42 -0.24 0.70 0.00 -0.01 0.00 0.00 39.48 40.35 3a0g n PHE 43 CO 0.00 0.00 0.00 1.12 1.01 0.00 0.00 176.76 178.89 3a0g h HIS 44 N 0.85 0.00 0.00 1.38 2.07 -1.58 -2.75 115.15 115.13 3a0g h HIS 44 Ca 0.01 0.00 0.00 0.00 -2.85 0.00 0.00 60.37 57.53 3a0g h HIS 44 Cb 1.02 0.00 0.00 0.00 2.57 0.00 0.00 27.41 31.00 3a0g h HIS 44 CO 0.65 0.00 -0.03 -2.39 -3.07 0.00 0.00 177.93 173.09 3a0g n HIS 45 N -4.31 0.16 -4.43 6.12 1.44 -1.26 -4.83 115.22 108.11 3a0g n HIS 45 Ca 0.03 0.05 -0.24 0.00 -2.01 0.00 0.00 57.72 55.55 3a0g n HIS 45 Cb 0.34 -0.56 -0.09 0.00 0.12 0.00 0.00 29.99 29.80 3a0g n HIS 45 CO 0.00 0.00 0.00 0.96 -2.81 0.00 0.00 176.34 174.49 3a0g s ILE 46 N -3.02 2.66 -0.28 0.61 -4.36 -1.04 -5.09 121.20 110.69 3a0g s ILE 46 Ca 0.13 -2.22 -0.29 0.00 -0.26 0.00 0.00 60.65 58.02 3a0g s ILE 46 Cb 0.18 -2.53 -0.01 0.00 1.25 0.00 0.00 42.46 41.34 3a0g s ILE 46 CO 0.55 -0.34 1.56 -0.62 0.24 0.00 0.00 174.94 176.33 3a0g s ASP 47 N -3.59 6.34 0.00 4.36 3.68 -1.26 -4.88 116.67 121.33 3a0g s ASP 47 Ca 0.31 1.38 0.20 0.00 2.13 0.00 0.00 52.55 56.57 3a0g s ASP 47 Cb -0.04 -2.53 0.47 0.00 -1.45 0.00 0.00 42.92 39.37 3a0g s ASP 47 CO 0.17 -1.33 1.40 1.33 0.13 0.00 0.00 175.17 176.87 3a0g n VAL 48 N 6.64 0.75 -2.08 1.11 0.24 -1.26 -4.20 118.33 119.53 3a0g n VAL 48 Ca 0.18 -0.87 -0.39 0.00 -2.04 0.00 0.00 64.34 61.22 3a0g n VAL 48 Cb 0.46 0.74 -0.01 0.00 -1.47 0.00 0.00 33.84 33.56 3a0g n VAL 48 CO 0.00 0.00 0.00 -0.94 -2.14 0.00 0.00 176.83 173.75 3a0g s SER 49 N -1.19 6.34 0.09 -1.34 1.04 -1.26 -4.90 113.70 112.47 3a0g s SER 49 Ca 0.39 2.62 -0.09 0.00 0.48 0.00 0.00 55.95 59.35 3a0g s SER 49 Cb 0.21 -2.64 0.05 0.00 0.10 0.00 0.00 66.02 63.75 3a0g s SER 49 CO 0.29 -0.83 0.65 -2.65 0.98 0.00 0.00 173.24 171.68 3a0g n PRO 50 N 0.13 -0.13 -1.18 4.02 -0.02 -1.26 -0.77 135.00 135.80 3a0g n PRO 50 Ca 0.04 0.64 -0.19 0.00 -2.02 0.00 0.00 63.50 61.96 3a0g n PRO 50 Cb 0.44 -0.94 0.15 0.00 -0.02 0.00 0.00 33.50 33.13 3a0g n PRO 50 CO 0.00 0.00 0.00 0.41 1.98 0.00 0.00 175.50 177.89 3a0g n GLY 51 N -1.16 5.10 3.78 -1.23 0.00 -1.26 -4.94 105.19 105.47 3a0g n GLY 51 Ca 0.03 -1.53 -0.33 0.00 0.00 0.00 0.00 46.02 44.20 3a0g n GLY 51 CO 0.00 0.00 0.00 -1.35 0.00 0.00 0.00 173.32 171.97 3a0g s SER 52 N -2.06 5.26 0.41 1.61 1.04 0.05 -4.89 113.70 115.12 3a0g s SER 52 Ca 0.54 1.92 0.18 0.00 0.48 0.00 0.00 55.95 59.07 3a0g s SER 52 Cb 0.45 -2.54 0.89 0.00 0.10 0.00 0.00 66.02 64.93 3a0g s SER 52 CO 0.04 -1.53 1.86 1.23 0.98 0.00 0.00 173.24 175.83 3a0g h GLY 53 N 0.02 0.00 1.03 7.32 0.00 -1.89 -2.68 103.07 106.86 3a0g h GLY 53 Ca -0.46 0.00 -0.02 0.00 0.00 0.00 0.00 47.33 46.85 3a0g h GLY 53 CO 0.55 0.00 0.47 -0.55 0.00 0.00 0.00 176.54 177.01 3a0g h ASP 54 N 0.00 1.10 -0.16 0.19 3.45 -1.92 -1.23 116.42 117.85 3a0g h ASP 54 Ca -0.00 -0.11 -0.02 0.00 0.43 0.00 0.00 57.03 57.33 3a0g h ASP 54 Cb 0.64 -0.28 -0.01 0.00 -0.56 0.00 0.00 39.33 39.12 3a0g h ASP 54 CO 0.04 0.89 0.01 0.40 -1.57 0.00 0.00 179.24 179.01 3a0g h ILE 55 N 1.22 1.24 -0.61 0.35 2.04 -1.66 -0.21 117.51 119.89 3a0g h ILE 55 Ca 0.31 -0.78 0.07 0.00 1.00 0.00 0.00 64.86 65.45 3a0g h ILE 55 Cb 0.04 1.45 -0.06 0.00 -0.74 0.00 0.00 36.82 37.51 3a0g h ILE 55 CO -0.05 0.23 0.29 0.11 0.00 0.00 0.00 178.15 178.73 3a0g h LYS 56 N 0.04 0.51 -0.31 2.37 1.57 -1.40 0.34 116.57 119.70 3a0g h LYS 56 Ca 0.05 -0.03 -0.03 0.00 -1.87 0.00 0.00 60.65 58.77 3a0g h LYS 56 Cb 0.34 -0.11 -0.01 0.00 0.08 0.00 0.00 32.23 32.53 3a0g h LYS 56 CO 0.01 0.34 0.08 0.00 -0.57 0.00 0.00 179.45 179.30 3a0g h ALA 57 N 1.36 0.40 -0.44 3.86 0.00 -1.11 -0.36 119.26 122.98 3a0g h ALA 57 Ca 0.29 -0.17 -0.13 0.00 0.00 0.00 0.00 54.91 54.90 3a0g h ALA 57 Cb 0.26 -0.12 -0.01 0.00 0.00 0.00 0.00 17.79 17.92 3a0g h ALA 57 CO -0.23 0.07 -0.23 1.25 0.00 0.00 0.00 179.25 180.11 3a0g h HIS 58 N 0.33 1.01 -0.92 0.00 -0.00 -0.69 -2.46 115.15 112.43 3a0g h HIS 58 Ca 0.10 -0.24 0.16 0.00 -0.00 0.00 0.00 60.37 60.39 3a0g h HIS 58 Cb 0.29 -0.24 -0.10 0.00 -0.00 0.00 0.00 27.41 27.36 3a0g h HIS 58 CO 0.01 1.02 0.51 0.78 -0.00 0.00 0.00 177.93 180.25 3a0g h GLY 59 N 0.92 1.55 0.74 5.26 0.00 0.03 -1.08 103.07 110.49 3a0g h GLY 59 Ca 0.10 -0.30 -0.03 0.00 0.00 0.00 0.00 47.33 47.11 3a0g h GLY 59 CO 0.06 -0.05 -0.03 1.70 0.00 0.00 0.00 176.54 178.23 3a0g h LYS 60 N 0.68 0.23 -0.67 4.80 3.64 -0.72 0.04 116.57 124.58 3a0g h LYS 60 Ca 0.51 -0.09 0.09 0.00 -1.27 0.00 0.00 60.65 59.90 3a0g h LYS 60 Cb 0.75 -0.01 -0.07 0.00 -0.41 0.00 0.00 32.23 32.49 3a0g h LYS 60 CO -0.37 0.52 0.31 0.87 -2.27 0.00 0.00 179.45 178.51 3a0g h LYS 61 N -0.08 0.52 -0.15 1.90 1.57 -0.91 -0.82 116.57 118.61 3a0g h LYS 61 Ca 0.03 -0.03 -0.02 0.00 -1.87 0.00 0.00 60.65 58.76 3a0g h LYS 61 Cb 0.44 -0.12 -0.01 0.00 0.08 0.00 0.00 32.23 32.62 3a0g h LYS 61 CO 0.01 0.35 0.01 0.28 -0.57 0.00 0.00 179.45 179.53 3a0g h VAL 62 N 0.54 1.24 -0.66 0.50 2.07 -1.08 -1.90 116.25 116.96 3a0g h VAL 62 Ca 0.33 -0.78 0.14 0.00 0.82 0.00 0.00 66.70 67.21 3a0g h VAL 62 Cb 0.37 1.47 -0.10 0.00 -1.52 0.00 0.00 31.29 31.50 3a0g h VAL 62 CO -0.28 0.23 0.10 0.00 0.02 0.00 0.00 177.57 177.64 3a0g h ALA 63 N 0.78 0.76 -0.69 1.67 0.00 -0.74 -0.87 119.26 120.18 3a0g h ALA 63 Ca 0.04 0.17 -0.03 0.00 0.00 0.00 0.00 54.91 55.09 3a0g h ALA 63 Cb 0.34 0.25 -0.03 0.00 0.00 0.00 0.00 17.79 18.35 3a0g h ALA 63 CO 0.01 -0.35 0.32 -0.44 0.00 0.00 0.00 179.25 178.78 3a0g h ASP 64 N 0.21 0.92 0.49 0.00 3.32 -0.89 -0.67 116.42 119.80 3a0g h ASP 64 Ca 0.36 -0.15 -0.08 0.00 0.02 0.00 0.00 57.03 57.18 3a0g h ASP 64 Cb 0.58 -0.24 -0.01 0.00 0.22 0.00 0.00 39.33 39.88 3a0g h ASP 64 CO -0.49 0.81 -0.40 0.00 -1.72 0.00 0.00 179.24 177.44 3a0g h ALA 65 N 1.15 1.24 -0.00 3.45 0.00 -0.67 -1.58 119.26 122.85 3a0g h ALA 65 Ca 0.24 -0.37 -0.21 0.00 0.00 0.00 0.00 54.91 54.57 3a0g h ALA 65 Cb 0.15 -0.06 -0.00 0.00 0.00 0.00 0.00 17.79 17.87 3a0g h ALA 65 CO -0.03 0.50 -0.90 -0.07 0.00 0.00 0.00 179.25 178.75 3a0g h LEU 66 N 0.00 0.40 -0.16 0.00 3.38 -0.43 -1.15 115.31 117.35 3a0g h LEU 66 Ca -0.00 -0.32 0.02 0.00 0.09 0.00 0.00 57.88 57.67 3a0g h LEU 66 Cb 0.75 -0.12 -0.02 0.00 0.09 0.00 0.00 40.66 41.36 3a0g h LEU 66 CO 0.05 1.11 0.03 0.74 0.09 0.00 0.00 178.44 180.47 3a0g h THR 67 N 0.17 0.93 -0.50 0.22 2.02 -0.87 0.18 112.91 115.07 3a0g h THR 67 Ca -0.06 -0.03 0.05 0.00 0.77 0.00 0.00 66.41 67.14 3a0g h THR 67 Cb 1.53 0.82 -0.05 0.00 -1.74 0.00 0.00 68.15 68.72 3a0g h THR 67 CO 0.15 0.02 0.22 0.74 0.37 0.00 0.00 175.52 177.01 3a0g h THR 68 N 0.10 0.90 -0.77 3.16 2.02 -1.19 -0.82 112.91 116.32 3a0g h THR 68 Ca 0.07 -0.15 0.07 0.00 0.77 0.00 0.00 66.41 67.17 3a0g h THR 68 Cb 0.06 0.44 -0.06 0.00 -1.74 0.00 0.00 68.15 66.84 3a0g h THR 68 CO -0.09 0.08 0.44 0.00 0.37 0.00 0.00 175.52 176.32 3a0g h ALA 69 N 1.30 1.05 -0.12 6.16 0.00 -0.87 -1.58 119.26 125.20 3a0g h ALA 69 Ca 0.23 0.01 -0.04 0.00 0.00 0.00 0.00 54.91 55.12 3a0g h ALA 69 Cb 0.19 -0.15 -0.01 0.00 0.00 0.00 0.00 17.79 17.81 3a0g h ALA 69 CO -0.19 0.12 -0.09 0.28 0.00 0.00 0.00 179.25 179.37 3a0g h VAL 70 N 0.79 1.14 0.00 0.00 2.07 0.09 -1.74 116.25 118.60 3a0g h VAL 70 Ca 0.35 -0.60 0.00 0.00 0.82 0.00 0.00 66.70 67.27 3a0g h VAL 70 Cb 0.23 1.15 0.00 0.00 -1.52 0.00 0.00 31.29 31.16 3a0g h VAL 70 CO -0.20 0.19 0.00 0.61 0.02 0.00 0.00 177.57 178.19 3a0g n GLY 71 N -1.04 -1.08 2.76 2.17 0.00 -0.41 -3.89 105.19 103.70 3a0g n GLY 71 Ca -0.01 -0.11 -0.03 0.00 0.00 0.00 0.00 46.02 45.86 3a0g n GLY 71 CO 0.00 0.00 0.00 1.42 0.00 0.00 0.00 173.32 174.74 3a0g n HIS 72 N -1.29 0.75 0.17 1.61 8.25 -0.68 -4.93 115.22 119.11 3a0g n HIS 72 Ca 0.11 -2.29 0.18 0.00 -0.26 0.00 0.00 57.72 55.46 3a0g n HIS 72 Cb 0.19 -0.03 0.80 0.00 1.12 0.00 0.00 29.99 32.07 3a0g n HIS 72 CO 0.00 0.00 0.00 -0.07 0.64 0.00 0.00 176.34 176.91 3a0g h LEU 73 N 2.56 0.00 0.00 2.41 3.38 -1.61 -2.35 115.31 119.69 3a0g h LEU 73 Ca -0.16 0.00 0.00 0.00 0.09 0.00 0.00 57.88 57.81 3a0g h LEU 73 Cb 1.25 0.00 0.00 0.00 0.09 0.00 0.00 40.66 42.00 3a0g h LEU 73 CO 0.23 0.00 -0.62 0.44 0.09 0.00 0.00 178.44 178.58 3a0g h ASP 74 N 0.00 0.00 -1.58 -0.43 3.45 -1.91 -3.38 116.42 112.56 3a0g h ASP 74 Ca 0.12 -0.17 -0.46 0.00 0.43 0.00 0.00 57.03 56.95 3a0g h ASP 74 Cb 0.63 0.00 -0.32 0.00 -0.56 0.00 0.00 39.33 39.08 3a0g h ASP 74 CO -0.00 0.08 -0.91 -0.67 -1.57 0.00 0.00 179.24 176.18 3a0g n ASP 75 N -2.23 -0.90 -0.09 6.45 2.03 -0.90 -4.99 116.55 115.93 3a0g n ASP 75 Ca 0.03 -2.77 -0.06 0.00 0.52 0.00 0.00 54.79 52.51 3a0g n ASP 75 Cb 0.46 0.09 0.13 0.00 -0.72 0.00 0.00 41.12 41.07 3a0g n ASP 75 CO 0.00 0.00 0.00 -0.07 -1.92 0.00 0.00 177.20 175.21 3a0g h LEU 76 N 4.41 0.76 -2.09 -2.67 3.38 -1.73 -2.91 115.31 114.47 3a0g h LEU 76 Ca 0.06 -0.23 0.03 0.00 0.09 0.00 0.00 57.88 57.83 3a0g h LEU 76 Cb 0.94 -0.20 -0.00 0.00 0.09 0.00 0.00 40.66 41.48 3a0g h LEU 76 CO 0.38 0.90 0.07 -0.65 0.09 0.00 0.00 178.44 179.23 3a0g h PRO 77 N 0.69 0.00 0.12 1.13 0.11 -1.94 -0.75 132.00 131.36 3a0g h PRO 77 Ca 0.11 0.00 -0.25 0.00 0.11 0.00 0.00 66.00 65.98 3a0g h PRO 77 Cb 0.60 0.00 0.00 0.00 0.11 0.00 0.00 31.00 31.72 3a0g h PRO 77 CO 0.04 0.00 -1.21 1.15 -0.21 0.00 0.00 178.00 177.77 3a0g h THR 78 N 0.00 1.19 -0.47 -1.15 2.02 -1.96 -2.97 112.91 109.56 3a0g h THR 78 Ca 0.04 -2.44 -0.05 0.00 0.77 0.00 0.00 66.41 64.73 3a0g h THR 78 Cb 0.19 2.86 -0.02 0.00 -1.74 0.00 0.00 68.15 69.44 3a0g h THR 78 CO -0.00 0.70 0.09 0.00 0.37 0.00 0.00 175.52 176.68 3a0g h ALA 79 N -0.02 1.28 -0.52 6.16 0.00 -1.29 -3.19 119.26 121.67 3a0g h ALA 79 Ca -0.25 -0.20 0.00 0.00 0.00 0.00 0.00 54.91 54.46 3a0g h ALA 79 Cb 1.71 -0.19 0.00 0.00 0.00 0.00 0.00 17.79 19.31 3a0g h ALA 79 CO 0.08 0.50 0.00 1.28 0.00 0.00 0.00 179.25 181.11 3a0g n LEU 80 N -4.28 3.39 -0.36 0.00 4.77 -0.31 -4.66 117.00 115.55 3a0g n LEU 80 Ca 0.03 -1.59 -0.07 0.00 -0.03 0.00 0.00 56.01 54.35 3a0g n LEU 80 Cb 0.23 -0.35 -0.05 0.00 -2.33 0.00 0.00 43.42 40.92 3a0g n LEU 80 CO 0.39 0.80 0.45 -0.24 -1.33 0.00 0.00 177.39 177.46 3a0g n SER 81 N 1.39 -0.82 -0.25 -1.43 2.88 -1.12 -0.43 113.62 113.84 3a0g n SER 81 Ca 0.21 1.56 -0.05 0.00 -1.33 0.00 0.00 58.87 59.26 3a0g n SER 81 Cb 0.56 -0.25 0.06 0.00 -0.75 0.00 0.00 64.21 63.83 3a0g n SER 81 CO 0.00 0.00 0.00 0.74 -1.23 0.00 0.00 175.04 174.55 3a0g h THR 82 N 0.00 1.17 -0.19 2.46 2.02 -1.86 -1.94 112.91 114.57 3a0g h THR 82 Ca 0.19 -0.32 -0.08 0.00 0.77 0.00 0.00 66.41 66.97 3a0g h THR 82 Cb 0.42 0.14 -0.01 0.00 -1.74 0.00 0.00 68.15 66.95 3a0g h THR 82 CO -0.84 0.17 -0.22 -0.07 0.37 0.00 0.00 175.52 174.93 3a0g h LEU 83 N 0.94 0.32 -0.20 2.58 3.38 -1.46 -2.45 115.31 118.43 3a0g h LEU 83 Ca 0.26 -0.09 0.00 0.00 0.09 0.00 0.00 57.88 58.14 3a0g h LEU 83 Cb -0.09 -0.09 -0.01 0.00 0.09 0.00 0.00 40.66 40.57 3a0g h LEU 83 CO -0.07 0.56 0.13 -1.28 0.09 0.00 0.00 178.44 177.87 3a0g h SER 84 N 0.30 0.23 -0.54 -0.43 0.87 -0.34 -1.01 113.55 112.63 3a0g h SER 84 Ca 0.05 -0.01 0.10 0.00 -1.23 0.00 0.00 61.79 60.70 3a0g h SER 84 Cb 0.56 -0.06 -0.11 0.00 -0.44 0.00 0.00 62.40 62.36 3a0g h SER 84 CO 0.04 0.17 -0.29 0.44 -0.53 0.00 0.00 176.83 176.66 3a0g h ASP 85 N 0.26 -1.00 -0.36 6.23 3.32 -1.00 0.13 116.42 124.00 3a0g h ASP 85 Ca 0.07 0.21 -0.00 0.00 0.02 0.00 0.00 57.03 57.32 3a0g h ASP 85 Cb -0.02 0.51 -0.02 0.00 0.22 0.00 0.00 39.33 40.02 3a0g h ASP 85 CO -0.02 -0.29 0.21 0.58 -1.72 0.00 0.00 179.24 178.01 3a0g h VAL 86 N -0.16 1.12 0.19 -1.35 2.07 -1.25 0.18 116.25 117.06 3a0g h VAL 86 Ca 0.23 -0.30 -0.35 0.00 0.82 0.00 0.00 66.70 67.10 3a0g h VAL 86 Cb 0.53 0.68 0.01 0.00 -1.52 0.00 0.00 31.29 30.98 3a0g h VAL 86 CO -0.63 0.12 -1.74 0.45 0.02 0.00 0.00 177.57 175.80 3a0g h HIS 87 N 0.46 0.74 0.04 1.57 3.86 -0.75 0.13 115.15 121.20 3a0g h HIS 87 Ca 0.13 -0.54 -0.35 0.00 -1.16 0.00 0.00 60.37 58.45 3a0g h HIS 87 Cb 0.02 -0.03 -0.05 0.00 1.06 0.00 0.00 27.41 28.41 3a0g h HIS 87 CO -0.04 1.67 -2.08 0.00 0.86 0.00 0.00 177.93 178.35 3a0g n ALA 88 N -2.86 1.27 -0.11 2.45 0.00 0.43 -1.79 120.51 119.91 3a0g n ALA 88 Ca -0.24 -0.87 -0.21 0.00 0.00 0.00 0.00 53.44 52.11 3a0g n ALA 88 Cb 1.08 -0.53 -0.10 0.00 0.00 0.00 0.00 19.45 19.89 3a0g n ALA 88 CO 0.00 0.00 0.00 0.72 0.00 0.00 0.00 177.50 178.22 3a0g n HIS 89 N -3.19 0.88 -0.06 0.00 -0.00 -0.26 -3.89 115.22 108.70 3a0g n HIS 89 Ca -0.31 0.38 -0.04 0.00 -0.00 0.00 0.00 57.72 57.76 3a0g n HIS 89 Cb 1.06 -1.06 -0.03 0.00 -0.00 0.00 0.00 29.99 29.95 3a0g n HIS 89 CO 0.00 0.00 0.00 -0.22 -0.00 0.00 0.00 176.34 176.12 3a0g h LYS 90 N -1.00 0.00 0.00 -0.41 3.64 -0.97 -3.38 116.57 114.45 3a0g h LYS 90 Ca -0.36 0.00 -0.04 0.00 -1.27 0.00 0.00 60.65 58.97 3a0g h LYS 90 Cb 1.28 0.00 -0.01 0.00 -0.41 0.00 0.00 32.23 33.09 3a0g h LYS 90 CO -0.22 0.27 -0.40 -0.07 -2.27 0.00 0.00 179.45 176.76 3a0g h LEU 91 N -1.00 0.00 -1.23 5.20 3.38 -0.89 -3.48 115.31 117.29 3a0g h LEU 91 Ca -0.00 0.00 -0.40 0.00 0.09 0.00 0.00 57.88 57.56 3a0g h LEU 91 Cb 0.28 0.00 0.09 0.00 0.09 0.00 0.00 40.66 41.13 3a0g h LEU 91 CO -0.00 0.19 -0.74 0.54 0.09 0.00 0.00 178.44 178.51 3a0g n ARG 92 N -3.06 -6.62 -2.16 1.13 1.74 -0.74 -4.87 116.66 102.08 3a0g n ARG 92 Ca 0.02 0.75 -0.42 0.00 -0.77 0.00 0.00 57.85 57.43 3a0g n ARG 92 Cb 0.62 -5.68 -0.03 0.00 -1.02 0.00 0.00 32.46 26.35 3a0g n ARG 92 CO 0.00 0.00 0.00 0.08 -1.52 0.00 0.00 177.63 176.19 3a0g s VAL 93 N -3.38 3.50 0.15 1.55 1.01 -0.89 -4.97 120.40 117.37 3a0g s VAL 93 Ca 0.37 0.95 -0.31 0.00 0.00 0.00 0.00 61.98 62.98 3a0g s VAL 93 Cb -0.17 -3.61 -0.11 0.00 0.00 0.00 0.00 36.38 32.49 3a0g s VAL 93 CO 0.77 0.01 1.78 -0.62 0.00 0.00 0.00 175.10 177.04 3a0g s ASP 94 N 1.82 6.41 0.63 3.32 -1.08 -1.26 -4.86 116.67 121.65 3a0g s ASP 94 Ca 0.66 2.79 0.36 0.00 -0.52 0.00 0.00 52.55 55.84 3a0g s ASP 94 Cb -0.34 -2.58 2.08 0.00 -1.46 0.00 0.00 42.92 40.62 3a0g s ASP 94 CO 0.28 -0.99 2.29 -0.65 0.52 0.00 0.00 175.17 176.63 3a0g h PRO 95 N 7.93 0.00 -0.27 4.34 0.11 -1.99 0.93 132.00 143.05 3a0g h PRO 95 Ca -0.45 0.00 0.08 0.00 0.11 0.00 0.00 66.00 65.74 3a0g h PRO 95 Cb 1.21 0.00 -0.01 0.00 0.11 0.00 0.00 31.00 32.31 3a0g h PRO 95 CO 0.95 0.00 0.19 -0.24 -0.21 0.00 0.00 178.00 178.69 3a0g h VAL 96 N 0.00 0.86 -0.07 3.15 3.04 -2.02 -1.80 116.25 119.41 3a0g h VAL 96 Ca 0.00 0.00 -0.07 0.00 -1.01 0.00 0.00 66.70 65.62 3a0g h VAL 96 Cb 0.04 0.87 -0.01 0.00 -2.01 0.00 0.00 31.29 30.18 3a0g h VAL 96 CO -0.00 0.00 -0.29 0.78 -1.01 0.00 0.00 177.57 177.05 3a0g h ASN 97 N 0.00 0.12 -0.17 3.17 4.21 -1.17 -2.12 115.58 119.61 3a0g h ASN 97 Ca 0.13 -0.03 -0.11 0.00 1.21 0.00 0.00 56.30 57.49 3a0g h ASN 97 Cb 0.51 -0.03 -0.01 0.00 -1.12 0.00 0.00 38.32 37.67 3a0g h ASN 97 CO -0.00 0.41 -0.25 -0.26 -1.29 0.00 0.00 177.43 176.04 3a0g h PHE 98 N 0.11 0.71 -0.73 1.19 0.04 -1.48 -1.34 116.94 115.44 3a0g h PHE 98 Ca 0.02 -0.16 -0.03 0.00 2.80 0.00 0.00 57.97 60.59 3a0g h PHE 98 Cb 0.57 -0.17 -0.03 0.00 2.20 0.00 0.00 35.95 38.51 3a0g h PHE 98 CO 0.00 0.82 0.33 0.87 -0.60 0.00 0.00 178.31 179.73 3a0g h LYS 99 N 0.55 1.07 -0.12 1.51 1.57 -1.26 -0.29 116.57 119.61 3a0g h LYS 99 Ca 0.08 -0.17 0.01 0.00 -1.87 0.00 0.00 60.65 58.69 3a0g h LYS 99 Cb 0.72 -0.19 -0.01 0.00 0.08 0.00 0.00 32.23 32.83 3a0g h LYS 99 CO 0.06 0.86 0.06 0.74 -0.57 0.00 0.00 179.45 180.59 3a0g h PHE 100 N 1.04 0.12 -0.34 -1.35 0.05 -1.03 -1.79 116.94 113.63 3a0g h PHE 100 Ca 0.25 0.00 -0.11 0.00 3.82 0.00 0.00 57.97 61.94 3a0g h PHE 100 Cb 0.16 -0.03 -0.01 0.00 2.00 0.00 0.00 35.95 38.06 3a0g h PHE 100 CO 0.01 0.07 -0.20 1.25 -0.18 0.00 0.00 178.31 179.26 3a0g h LEU 101 N 0.13 0.77 -0.50 1.54 5.85 -0.97 -1.60 115.31 120.53 3a0g h LEU 101 Ca 0.05 -0.42 0.04 0.00 0.84 0.00 0.00 57.88 58.39 3a0g h LEU 101 Cb 0.00 -0.21 -0.04 0.00 0.37 0.00 0.00 40.66 40.78 3a0g h LEU 101 CO -0.03 1.02 0.25 0.78 -0.34 0.00 0.00 178.44 180.12 3a0g h ASN 102 N 0.52 0.36 -0.53 1.25 2.35 -0.83 -0.35 115.58 118.34 3a0g h ASN 102 Ca 0.07 0.03 -0.02 0.00 -0.55 0.00 0.00 56.30 55.83 3a0g h ASN 102 Cb 0.75 -0.04 -0.02 0.00 0.05 0.00 0.00 38.32 39.06 3a0g h ASN 102 CO 0.06 0.25 0.25 -0.74 -1.65 0.00 0.00 177.43 175.60 3a0g h HIS 103 N 0.49 0.77 -0.50 1.19 2.76 -1.14 -0.72 115.15 117.99 3a0g h HIS 103 Ca 0.22 -0.04 -0.06 0.00 -2.20 0.00 0.00 60.37 58.29 3a0g h HIS 103 Cb 0.13 -0.24 -0.02 0.00 1.55 0.00 0.00 27.41 28.83 3a0g h HIS 103 CO -0.10 0.60 0.07 0.00 -1.30 0.00 0.00 177.93 177.20 3a0g h LEU 105 N 0.76 0.12 -0.83 0.00 3.38 -0.77 -1.49 115.31 116.48 3a0g h LEU 105 Ca 0.16 0.01 -0.09 0.00 0.09 0.00 0.00 57.88 58.05 3a0g h LEU 105 Cb 0.36 -0.01 -0.02 0.00 0.09 0.00 0.00 40.66 41.08 3a0g h LEU 105 CO 0.01 0.09 -0.12 -0.07 0.09 0.00 0.00 178.44 178.44 3a0g h LEU 106 N 0.17 0.74 -0.58 1.67 3.38 -0.56 -0.83 115.31 119.31 3a0g h LEU 106 Ca 0.07 -0.22 0.08 0.00 0.09 0.00 0.00 57.88 57.89 3a0g h LEU 106 Cb 0.02 -0.20 -0.06 0.00 0.09 0.00 0.00 40.66 40.51 3a0g h LEU 106 CO -0.05 0.88 0.24 0.58 0.09 0.00 0.00 178.44 180.18 3a0g h VAL 107 N 0.68 0.84 -0.15 1.22 2.07 -1.06 0.17 116.25 120.02 3a0g h VAL 107 Ca 0.11 -0.15 -0.02 0.00 0.82 0.00 0.00 66.70 67.46 3a0g h VAL 107 Cb 0.59 0.35 -0.01 0.00 -1.52 0.00 0.00 31.29 30.70 3a0g h VAL 107 CO 0.04 0.08 -0.01 0.74 0.02 0.00 0.00 177.57 178.44 3a0g h THR 108 N 0.45 1.26 -0.50 2.57 2.02 -0.76 -2.44 112.91 115.51 3a0g h THR 108 Ca 0.28 -0.86 -0.04 0.00 0.77 0.00 0.00 66.41 66.56 3a0g h THR 108 Cb 0.29 1.54 -0.02 0.00 -1.74 0.00 0.00 68.15 68.21 3a0g h THR 108 CO -0.25 0.25 0.16 -0.07 0.37 0.00 0.00 175.52 175.99 3a0g h LEU 109 N -0.00 0.67 -1.11 2.58 4.07 -0.88 -1.28 115.31 119.36 3a0g h LEU 109 Ca 0.04 -0.09 -0.06 0.00 0.08 0.00 0.00 57.88 57.85 3a0g h LEU 109 Cb 0.39 -0.17 -0.02 0.00 1.08 0.00 0.00 40.66 41.93 3a0g h LEU 109 CO 0.01 0.64 0.03 0.00 -1.08 0.00 0.00 178.44 178.03 3a0g h ALA 110 N 1.46 1.27 -0.17 1.53 0.00 -0.51 0.16 119.26 123.01 3a0g h ALA 110 Ca 0.17 -0.22 -0.16 0.00 0.00 0.00 0.00 54.91 54.70 3a0g h ALA 110 Cb 0.20 -0.18 0.01 0.00 0.00 0.00 0.00 17.79 17.82 3a0g h ALA 110 CO -0.01 0.49 -0.53 0.00 0.00 0.00 0.00 179.25 179.20 3a0g h ALA 111 N 1.41 0.29 0.02 0.00 0.00 -1.08 -3.31 119.26 116.58 3a0g h ALA 111 Ca 0.13 -0.51 -0.32 0.00 0.00 0.00 0.00 54.91 54.21 3a0g h ALA 111 Cb 0.35 -0.03 -0.05 0.00 0.00 0.00 0.00 17.79 18.06 3a0g h ALA 111 CO 0.01 0.49 -1.90 0.72 0.00 0.00 0.00 179.25 178.56 3a0g n HIS 112 N -4.15 0.81 1.11 0.00 -0.00 -0.51 -4.15 115.22 108.32 3a0g n HIS 112 Ca -0.07 0.27 0.13 0.00 -0.00 0.00 0.00 57.72 58.05 3a0g n HIS 112 Cb 0.61 -1.14 0.49 0.00 -0.00 0.00 0.00 29.99 29.95 3a0g n HIS 112 CO 0.00 0.00 0.00 1.28 -0.00 0.00 0.00 176.34 177.62 3a0g n LEU 113 N -3.05 0.30 0.00 2.41 4.77 0.52 -4.98 117.00 116.97 3a0g n LEU 113 Ca -0.23 0.19 0.00 0.00 -0.03 0.00 0.00 56.01 55.94 3a0g n LEU 113 Cb 1.07 -0.33 0.00 0.00 -2.33 0.00 0.00 43.42 41.83 3a0g n LEU 113 CO 0.44 0.07 0.00 0.61 -1.33 0.00 0.00 177.39 177.17 3a0g n GLY 114 N 1.44 3.04 0.25 -0.72 0.00 -1.25 -1.86 105.19 106.11 3a0g n GLY 114 Ca 0.09 -0.13 0.12 0.00 0.00 0.00 0.00 46.02 46.09 3a0g n GLY 114 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 3a0g h ALA 115 N -0.66 1.27 0.00 4.61 0.00 -1.93 -1.80 119.26 120.75 3a0g h ALA 115 Ca 0.00 -0.13 -0.02 0.00 0.00 0.00 0.00 54.91 54.76 3a0g h ALA 115 Cb 0.00 -0.02 -0.00 0.00 0.00 0.00 0.00 17.79 17.76 3a0g h ALA 115 CO 0.00 0.18 -0.08 -0.44 0.00 0.00 0.00 179.25 178.91 3a0g h ASP 116 N 0.00 0.00 -0.12 0.00 3.45 -1.79 -3.31 116.42 114.64 3a0g h ASP 116 Ca -0.00 0.00 -0.70 0.00 0.43 0.00 0.00 57.03 56.76 3a0g h ASP 116 Cb 0.39 0.00 -0.03 0.00 -0.56 0.00 0.00 39.33 39.13 3a0g h ASP 116 CO 0.02 0.08 3.24 0.33 -1.57 0.00 0.00 179.24 181.35 3a0g n PHE 117 N -3.45 3.17 -1.45 4.55 7.35 -0.68 -4.81 117.46 122.14 3a0g n PHE 117 Ca -0.01 -3.00 -0.31 0.00 -0.76 0.00 0.00 57.45 53.37 3a0g n PHE 117 Cb 0.23 -2.48 0.07 0.00 0.35 0.00 0.00 39.48 37.65 3a0g n PHE 117 CO 0.00 0.00 0.00 0.95 -0.76 0.00 0.00 176.76 176.95 3a0g s THR 118 N 2.62 3.56 0.39 -2.13 -4.23 -1.25 -4.78 115.64 109.82 3a0g s THR 118 Ca 0.53 0.54 0.17 0.00 -1.18 0.00 0.00 61.69 61.75 3a0g s THR 118 Cb 0.15 -3.11 0.38 0.00 1.34 0.00 0.00 72.50 71.26 3a0g s THR 118 CO -0.08 -0.63 1.79 -0.65 -0.54 0.00 0.00 174.62 174.52 3a0g h PRO 119 N -0.80 0.43 -0.08 3.99 0.11 -1.95 0.42 132.00 134.12 3a0g h PRO 119 Ca -0.44 -0.03 -0.25 0.00 0.11 0.00 0.00 66.00 65.40 3a0g h PRO 119 Cb 1.23 -0.10 0.02 0.00 0.11 0.00 0.00 31.00 32.25 3a0g h PRO 119 CO 0.54 0.28 -0.91 0.77 -0.21 0.00 0.00 178.00 178.47 3a0g h SER 120 N 0.44 0.93 0.14 -2.05 0.02 -1.97 -1.53 113.55 109.52 3a0g h SER 120 Ca 0.56 -0.68 -0.01 0.00 -0.84 0.00 0.00 61.79 60.82 3a0g h SER 120 Cb 1.34 -0.28 0.00 0.00 0.14 0.00 0.00 62.40 63.61 3a0g h SER 120 CO -0.27 1.48 -0.06 0.40 -1.14 0.00 0.00 176.83 177.24 3a0g h ILE 121 N 0.47 0.90 -0.45 3.27 1.08 -1.59 -2.63 117.51 118.55 3a0g h ILE 121 Ca -0.09 -0.12 0.09 0.00 -0.39 0.00 0.00 64.86 64.35 3a0g h ILE 121 Cb 1.55 0.97 -0.10 0.00 -3.07 0.00 0.00 36.82 36.18 3a0g h ILE 121 CO 0.18 0.03 -0.23 -0.74 -0.69 0.00 0.00 178.15 176.70 3a0g h HIS 122 N -0.24 -0.60 -0.95 1.37 2.76 -0.18 -1.79 115.15 115.52 3a0g h HIS 122 Ca -0.02 0.05 0.07 0.00 -2.20 0.00 0.00 60.37 58.28 3a0g h HIS 122 Cb 0.19 0.33 -0.07 0.00 1.55 0.00 0.00 27.41 29.41 3a0g h HIS 122 CO -0.05 -0.31 0.62 0.00 -1.30 0.00 0.00 177.93 176.88 3a0g h ALA 123 N 1.13 1.48 -0.17 5.26 0.00 -1.20 -1.37 119.26 124.39 3a0g h ALA 123 Ca 0.21 -0.02 -0.21 0.00 0.00 0.00 0.00 54.91 54.89 3a0g h ALA 123 Cb 0.47 -0.27 0.01 0.00 0.00 0.00 0.00 17.79 18.00 3a0g h ALA 123 CO -0.54 0.36 -0.72 0.77 0.00 0.00 0.00 179.25 179.12 3a0g h SER 124 N 1.07 0.93 -0.28 0.00 0.02 -1.05 -2.61 113.55 111.64 3a0g h SER 124 Ca 0.42 -0.61 -0.11 0.00 -0.84 0.00 0.00 61.79 60.65 3a0g h SER 124 Cb 0.24 -0.27 -0.02 0.00 0.14 0.00 0.00 62.40 62.49 3a0g h SER 124 CO -0.17 1.39 -0.20 -0.07 -1.14 0.00 0.00 176.83 176.65 3a0g h LEU 125 N 0.53 0.74 -0.51 5.07 -0.00 -1.07 -1.33 115.31 118.75 3a0g h LEU 125 Ca -0.04 -0.25 -0.06 0.00 -0.00 0.00 0.00 57.88 57.53 3a0g h LEU 125 Cb 1.35 -0.20 -0.02 0.00 -0.00 0.00 0.00 40.66 41.79 3a0g h LEU 125 CO 0.15 0.93 0.09 -0.78 -0.00 0.00 0.00 178.44 178.83 3a0g h ASP 126 N 0.65 0.80 -0.69 -0.43 1.82 -1.21 0.03 116.42 117.39 3a0g h ASP 126 Ca 0.10 -0.25 -0.08 0.00 -0.39 0.00 0.00 57.03 56.40 3a0g h ASP 126 Cb 0.69 -0.21 -0.03 0.00 0.68 0.00 0.00 39.33 40.46 3a0g h ASP 126 CO 0.05 0.85 0.12 0.11 -1.61 0.00 0.00 179.24 178.76 3a0g h LYS 127 N 0.71 1.13 0.65 0.28 1.57 -1.35 -0.18 116.57 119.38 3a0g h LYS 127 Ca 0.15 -0.30 -0.03 0.00 -1.87 0.00 0.00 60.65 58.61 3a0g h LYS 127 Cb 0.38 -0.14 -0.00 0.00 0.08 0.00 0.00 32.23 32.56 3a0g h LYS 127 CO 0.01 1.02 -0.38 0.35 -0.57 0.00 0.00 179.45 179.88 3a0g h PHE 128 N 1.06 -1.02 -0.90 -1.35 3.57 -0.86 -1.36 116.94 116.08 3a0g h PHE 128 Ca 0.21 -0.01 0.03 0.00 3.53 0.00 0.00 57.97 61.73 3a0g h PHE 128 Cb 0.43 0.36 -0.05 0.00 2.79 0.00 0.00 35.95 39.48 3a0g h PHE 128 CO 0.03 -0.59 0.59 0.74 -2.23 0.00 0.00 178.31 176.86 3a0g h PHE 129 N -0.97 1.10 -0.17 0.41 0.05 -0.94 -0.82 116.94 115.60 3a0g h PHE 129 Ca -0.08 0.03 -0.05 0.00 3.82 0.00 0.00 57.97 61.69 3a0g h PHE 129 Cb 0.78 -0.37 -0.01 0.00 2.00 0.00 0.00 35.95 38.35 3a0g h PHE 129 CO -0.09 0.64 -0.12 0.00 -0.18 0.00 0.00 178.31 178.57 3a0g h ALA 130 N 1.47 1.50 -0.23 2.45 0.00 -0.86 -0.94 119.26 122.65 3a0g h ALA 130 Ca 0.36 -0.20 -0.20 0.00 0.00 0.00 0.00 54.91 54.87 3a0g h ALA 130 Cb 0.00 -0.09 0.00 0.00 0.00 0.00 0.00 17.79 17.70 3a0g h ALA 130 CO -0.10 0.36 -0.63 0.77 0.00 0.00 0.00 179.25 179.65 3a0g h SER 131 N 0.25 0.92 -0.69 0.00 0.02 -0.02 -0.80 113.55 113.22 3a0g h SER 131 Ca 0.05 -0.53 -0.02 0.00 -0.84 0.00 0.00 61.79 60.45 3a0g h SER 131 Cb 0.37 -0.27 -0.03 0.00 0.14 0.00 0.00 62.40 62.61 3a0g h SER 131 CO 0.02 1.33 0.35 0.58 -1.14 0.00 0.00 176.83 177.97 3a0g h VAL 132 N 0.60 1.22 -0.51 2.27 2.07 -1.09 -2.80 116.25 118.01 3a0g h VAL 132 Ca -0.01 -0.61 0.03 0.00 0.82 0.00 0.00 66.70 66.93 3a0g h VAL 132 Cb 1.24 0.35 -0.04 0.00 -1.52 0.00 0.00 31.29 31.32 3a0g h VAL 132 CO 0.13 0.26 0.30 0.28 0.02 0.00 0.00 177.57 178.56 3a0g h SER 133 N 0.96 0.48 -0.65 0.57 0.02 -0.84 -0.64 113.55 113.46 3a0g h SER 133 Ca 0.24 0.01 -0.04 0.00 -0.84 0.00 0.00 61.79 61.16 3a0g h SER 133 Cb 0.09 -0.09 -0.03 0.00 0.14 0.00 0.00 62.40 62.51 3a0g h SER 133 CO -0.03 0.34 0.26 0.74 -1.14 0.00 0.00 176.83 177.00 3a0g h THR 134 N 0.60 1.24 0.23 -2.27 2.02 -1.00 -2.03 112.91 111.69 3a0g h THR 134 Ca 0.21 -0.73 -0.01 0.00 0.77 0.00 0.00 66.41 66.65 3a0g h THR 134 Cb 0.04 0.51 0.00 0.00 -1.74 0.00 0.00 68.15 66.96 3a0g h THR 134 CO -0.10 0.29 -0.11 0.58 0.37 0.00 0.00 175.52 176.55 3a0g h VAL 135 N 0.91 0.83 0.00 3.16 2.07 -1.24 0.12 116.25 122.11 3a0g h VAL 135 Ca 0.22 -0.42 0.00 0.00 0.82 0.00 0.00 66.70 67.31 3a0g h VAL 135 Cb 0.20 1.08 0.00 0.00 -1.52 0.00 0.00 31.29 31.05 3a0g h VAL 135 CO -0.02 0.09 0.00 -0.07 0.02 0.00 0.00 177.57 177.60 3a0g h LEU 136 N -0.53 0.00 0.00 2.57 3.38 -0.92 -2.19 115.31 117.63 3a0g h LEU 136 Ca -0.03 0.00 0.00 0.00 0.09 0.00 0.00 57.88 57.94 3a0g h LEU 136 Cb 0.39 0.00 0.00 0.00 0.09 0.00 0.00 40.66 41.14 3a0g h LEU 136 CO 0.05 0.00 -0.96 0.35 0.09 0.00 0.00 178.44 177.97 3a0g n THR 137 N -2.56 0.00 0.00 0.22 -2.24 -0.78 -3.00 114.28 105.92 3a0g n THR 137 Ca -0.02 -0.25 0.00 0.00 -2.27 0.00 0.00 64.05 61.51 3a0g n THR 137 Cb 0.07 0.67 0.00 0.00 -2.10 0.00 0.00 70.33 68.96 3a0g n THR 137 CO 0.00 0.00 0.00 -1.54 -0.57 0.00 0.00 175.07 172.96 3a0g n SER 138 N -1.54 0.00 0.00 3.42 3.41 0.41 -4.84 113.62 114.48 3a0g n SER 138 Ca 0.00 0.00 0.03 0.00 -0.26 0.00 0.00 58.87 58.64 3a0g n SER 138 Cb 0.23 0.00 0.17 0.00 -0.26 0.00 0.00 64.21 64.35 3a0g n SER 138 CO 0.00 0.00 0.00 0.29 -0.16 0.00 0.00 175.04 175.17