#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2aur h VAL 3 N 0.00 0.96 -0.10 -3.33 3.04 -1.87 -1.55 116.25 113.39 2aur h VAL 3 Ca 0.00 -0.15 -0.12 0.00 -1.01 0.00 0.00 66.70 65.42 2aur h VAL 3 Cb 0.00 0.48 -0.01 0.00 -2.01 0.00 0.00 31.29 29.75 2aur h VAL 3 CO 0.00 0.08 -0.48 1.88 -1.01 0.00 0.00 177.57 178.04 2aur h TYR 4 N 0.44 0.31 0.05 3.17 -1.99 -1.94 -1.21 116.97 115.80 2aur h TYR 4 Ca 0.23 -0.10 -0.23 0.00 2.00 0.00 0.00 58.73 60.63 2aur h TYR 4 Cb 0.35 -0.06 -0.01 0.00 2.00 0.00 0.00 36.73 39.01 2aur h TYR 4 CO -0.00 0.69 -1.07 -0.44 -0.00 0.00 0.00 178.16 177.34 2aur h ASP 5 N 0.21 0.24 -0.37 3.88 3.32 -1.78 -3.06 116.42 118.86 2aur h ASP 5 Ca 0.01 -0.24 -0.15 0.00 0.02 0.00 0.00 57.03 56.67 2aur h ASP 5 Cb 0.92 -0.08 -0.01 0.00 0.22 0.00 0.00 39.33 40.38 2aur h ASP 5 CO 0.07 1.15 -0.34 0.00 -1.72 0.00 0.00 179.24 178.41 2aur h ALA 6 N 0.82 0.64 0.00 3.45 0.00 -1.18 -2.72 119.26 120.27 2aur h ALA 6 Ca -0.07 -0.44 -0.04 0.00 0.00 0.00 0.00 54.91 54.36 2aur h ALA 6 Cb 1.78 -0.13 -0.01 0.00 0.00 0.00 0.00 17.79 19.43 2aur h ALA 6 CO 0.16 0.67 -0.21 0.00 0.00 0.00 0.00 179.25 179.88 2aur h ALA 7 N 0.85 1.62 0.00 0.00 0.00 -1.26 -1.04 119.26 119.43 2aur h ALA 7 Ca 0.07 -0.19 0.00 0.00 0.00 0.00 0.00 54.91 54.80 2aur h ALA 7 Cb 0.92 -0.03 0.00 0.00 0.00 0.00 0.00 17.79 18.68 2aur h ALA 7 CO 0.09 0.26 0.00 0.00 0.00 0.00 0.00 179.25 179.59 2aur n ALA 8 N -2.48 1.78 0.72 0.00 0.00 -1.03 -2.27 120.51 117.23 2aur n ALA 8 Ca -0.02 0.05 0.12 0.00 0.00 0.00 0.00 53.44 53.59 2aur n ALA 8 Cb 0.27 -1.39 0.48 0.00 0.00 0.00 0.00 19.45 18.81 2aur n ALA 8 CO 0.00 0.00 0.00 1.04 0.00 0.00 0.00 177.50 178.54 2aur n GLN 9 N -2.15 0.10 -2.53 0.00 1.13 -0.39 -4.45 117.38 109.09 2aur n GLN 9 Ca 0.03 0.16 -0.41 0.00 -1.94 0.00 0.00 57.00 54.84 2aur n GLN 9 Cb 0.26 -1.63 -0.02 0.00 0.11 0.00 0.00 30.24 28.96 2aur n GLN 9 CO 0.00 0.00 0.00 -0.51 -1.44 0.00 0.00 177.06 175.11 2aur s LEU 10 N -3.61 3.65 1.09 1.08 1.43 -0.96 -4.97 118.68 116.39 2aur s LEU 10 Ca 0.10 -1.97 -0.18 0.00 -1.03 0.00 0.00 54.13 51.06 2aur s LEU 10 Cb 0.14 -2.58 0.25 0.00 0.03 0.00 0.00 46.19 44.03 2aur s LEU 10 CO 0.48 -1.44 1.21 0.42 0.23 0.00 0.00 176.35 177.24 2aur s THR 11 N 5.04 1.78 0.10 5.49 -4.23 -1.26 -4.77 115.64 117.79 2aur s THR 11 Ca 0.52 0.00 -0.29 0.00 -1.18 0.00 0.00 61.69 60.74 2aur s THR 11 Cb 0.02 -2.72 -0.11 0.00 1.34 0.00 0.00 72.50 71.03 2aur s THR 11 CO 0.01 0.00 1.62 0.00 -0.54 0.00 0.00 174.62 175.71 2aur h ALA 12 N -2.16 -0.63 0.00 3.99 0.00 -1.98 -1.72 119.26 116.76 2aur h ALA 12 Ca -0.45 -0.08 -0.08 0.00 0.00 0.00 0.00 54.91 54.30 2aur h ALA 12 Cb 1.27 0.50 -0.01 0.00 0.00 0.00 0.00 17.79 19.54 2aur h ALA 12 CO 0.36 -0.90 -0.40 -0.44 0.00 0.00 0.00 179.25 177.87 2aur h ASP 13 N -0.62 0.00 -0.51 0.00 3.32 -1.99 -2.03 116.42 114.58 2aur h ASP 13 Ca 0.00 0.00 -0.08 0.00 0.02 0.00 0.00 57.03 56.97 2aur h ASP 13 Cb 0.60 0.00 -0.02 0.00 0.22 0.00 0.00 39.33 40.13 2aur h ASP 13 CO -0.12 0.40 0.02 0.58 -1.72 0.00 0.00 179.24 178.40 2aur h VAL 14 N 0.00 1.26 -0.33 -1.35 2.07 -1.87 -1.08 116.25 114.96 2aur h VAL 14 Ca -0.00 -1.06 -0.11 0.00 0.82 0.00 0.00 66.70 66.35 2aur h VAL 14 Cb 0.71 0.93 -0.01 0.00 -1.52 0.00 0.00 31.29 31.40 2aur h VAL 14 CO 0.05 0.38 -0.25 0.11 0.02 0.00 0.00 177.57 177.88 2aur h LYS 15 N 0.76 0.65 -0.50 1.57 1.57 -1.05 -2.10 116.57 117.48 2aur h LYS 15 Ca 0.15 -0.26 -0.06 0.00 -1.87 0.00 0.00 60.65 58.61 2aur h LYS 15 Cb 0.50 -0.03 -0.02 0.00 0.08 0.00 0.00 32.23 32.76 2aur h LYS 15 CO 0.02 0.84 0.09 -0.22 -0.57 0.00 0.00 179.45 179.61 2aur h LYS 16 N 0.57 0.81 -0.09 3.15 1.63 -1.12 -1.94 116.57 119.57 2aur h LYS 16 Ca 0.08 -0.21 -0.07 0.00 -0.85 0.00 0.00 60.65 59.59 2aur h LYS 16 Cb 0.73 -0.10 -0.01 0.00 -0.60 0.00 0.00 32.23 32.25 2aur h LYS 16 CO 0.06 0.81 -0.28 -0.44 -3.45 0.00 0.00 179.45 176.14 2aur h ASP 17 N 0.69 0.17 -0.34 4.20 3.32 -1.02 -0.83 116.42 122.61 2aur h ASP 17 Ca 0.15 -0.05 -0.15 0.00 0.02 0.00 0.00 57.03 57.00 2aur h ASP 17 Cb 0.38 -0.05 -0.00 0.00 0.22 0.00 0.00 39.33 39.88 2aur h ASP 17 CO 0.01 0.46 -0.36 -0.07 -1.72 0.00 0.00 179.24 177.55 2aur h LEU 18 N 0.16 0.91 -0.30 1.55 3.38 -1.10 -2.47 115.31 117.44 2aur h LEU 18 Ca 0.02 -0.47 -0.08 0.00 0.09 0.00 0.00 57.88 57.44 2aur h LEU 18 Cb 0.59 -0.26 -0.01 0.00 0.09 0.00 0.00 40.66 41.07 2aur h LEU 18 CO 0.04 1.20 -0.14 0.03 0.09 0.00 0.00 178.44 179.67 2aur h ARG 19 N 0.64 0.63 -0.56 1.13 3.08 -1.02 -0.95 114.38 117.33 2aur h ARG 19 Ca 0.05 -0.27 -0.03 0.00 0.07 0.00 0.00 59.98 59.81 2aur h ARG 19 Cb 0.95 -0.02 -0.02 0.00 0.08 0.00 0.00 29.97 30.96 2aur h ARG 19 CO 0.09 0.85 0.24 -0.44 -1.07 0.00 0.00 179.97 179.64 2aur h ASP 20 N 0.38 0.75 -0.04 7.04 3.32 -1.19 -1.69 116.42 125.00 2aur h ASP 20 Ca 0.07 -0.15 -0.21 0.00 0.02 0.00 0.00 57.03 56.75 2aur h ASP 20 Cb 0.65 -0.19 0.01 0.00 0.22 0.00 0.00 39.33 40.01 2aur h ASP 20 CO 0.04 0.70 -0.76 0.77 -1.72 0.00 0.00 179.24 178.27 2aur h SER 21 N 0.76 0.82 -0.05 6.45 4.64 -1.45 -3.17 113.55 121.54 2aur h SER 21 Ca 0.19 -0.53 -0.06 0.00 -0.47 0.00 0.00 61.79 60.91 2aur h SER 21 Cb 0.17 -0.24 -0.01 0.00 -0.31 0.00 0.00 62.40 62.00 2aur h SER 21 CO -0.02 1.32 -0.14 -0.25 -0.87 0.00 0.00 176.83 176.87 2aur h TRP 22 N 0.47 0.39 -0.75 4.77 2.91 -1.09 -0.73 115.95 121.92 2aur h TRP 22 Ca -0.05 -0.05 0.17 0.00 1.13 0.00 0.00 58.89 60.10 2aur h TRP 22 Cb 1.37 -0.11 -0.04 0.00 -0.51 0.00 0.00 29.16 29.87 2aur h TRP 22 CO 0.07 0.50 0.51 -0.22 -1.03 0.00 0.00 178.44 178.28 2aur h LYS 23 N 0.34 0.26 0.01 2.65 3.64 -1.27 0.95 116.57 123.14 2aur h LYS 23 Ca 0.07 -0.02 -0.27 0.00 -1.27 0.00 0.00 60.65 59.16 2aur h LYS 23 Cb 0.45 -0.06 -0.04 0.00 -0.41 0.00 0.00 32.23 32.18 2aur h LYS 23 CO 0.03 0.17 -1.46 0.28 -2.27 0.00 0.00 179.45 176.20 2aur n VAL 24 N -4.43 1.55 -0.10 2.00 0.31 -0.81 -4.05 118.33 112.79 2aur n VAL 24 Ca 0.15 -0.11 -0.10 0.00 -0.01 0.00 0.00 64.34 64.27 2aur n VAL 24 Cb 0.64 -2.00 -0.02 0.00 -0.91 0.00 0.00 33.84 31.54 2aur n VAL 24 CO 0.00 0.00 0.00 0.40 -1.32 0.00 0.00 176.83 175.91 2aur h ILE 25 N -0.92 1.17 0.00 2.52 1.08 -0.80 -2.58 117.51 117.99 2aur h ILE 25 Ca -0.39 -0.52 0.00 0.00 -0.39 0.00 0.00 64.86 63.55 2aur h ILE 25 Cb 1.39 0.95 0.00 0.00 -3.07 0.00 0.00 36.82 36.09 2aur h ILE 25 CO -0.21 0.18 0.00 0.61 -0.69 0.00 0.00 178.15 178.04 2aur n GLY 26 N -0.77 -0.52 0.21 5.37 0.00 0.33 -2.92 105.19 106.88 2aur n GLY 26 Ca -0.02 -0.09 -0.14 0.00 0.00 0.00 0.00 46.02 45.77 2aur n GLY 26 CO 0.00 0.00 0.00 1.76 0.00 0.00 0.00 173.32 175.08 2aur h SER 27 N 0.00 0.74 -2.37 1.61 0.02 -1.60 -3.35 113.55 108.60 2aur h SER 27 Ca 0.00 -0.47 -0.60 0.00 -0.84 0.00 0.00 61.79 59.87 2aur h SER 27 Cb 0.00 -0.22 -0.42 0.00 0.14 0.00 0.00 62.40 61.90 2aur h SER 27 CO 0.00 1.24 -0.63 -0.67 -1.14 0.00 0.00 176.83 175.64 2aur n ASP 28 N -3.90 3.29 -0.30 3.07 2.03 -1.15 -4.94 116.55 114.64 2aur n ASP 28 Ca -0.06 -3.33 0.05 0.00 0.52 0.00 0.00 54.79 51.97 2aur n ASP 28 Cb 0.71 -0.68 0.20 0.00 -0.72 0.00 0.00 41.12 40.62 2aur n ASP 28 CO 0.00 0.00 0.00 0.11 -1.92 0.00 0.00 177.20 175.39 2aur h LYS 29 N 4.44 0.76 0.16 -0.67 1.57 -1.74 -0.50 116.57 120.59 2aur h LYS 29 Ca 0.18 -0.05 -0.01 0.00 -1.87 0.00 0.00 60.65 58.91 2aur h LYS 29 Cb 0.70 -0.17 0.00 0.00 0.08 0.00 0.00 32.23 32.84 2aur h LYS 29 CO 0.78 0.50 -0.08 -0.22 -0.57 0.00 0.00 179.45 179.86 2aur h LYS 30 N 0.78 -0.21 0.56 3.15 3.64 -1.92 0.11 116.57 122.68 2aur h LYS 30 Ca 0.43 0.01 -0.02 0.00 -1.27 0.00 0.00 60.65 59.80 2aur h LYS 30 Cb 0.47 0.05 0.00 0.00 -0.41 0.00 0.00 32.23 32.33 2aur h LYS 30 CO -0.28 0.12 -0.30 0.78 -2.27 0.00 0.00 179.45 177.50 2aur h GLY 31 N -0.55 -0.84 1.76 5.01 0.00 -1.91 -2.15 103.07 104.39 2aur h GLY 31 Ca -0.02 0.33 -0.12 0.00 0.00 0.00 0.00 47.33 47.52 2aur h GLY 31 CO 0.04 -0.31 -0.45 3.43 0.00 0.00 0.00 176.54 179.25 2aur h ASN 32 N -0.79 0.29 -0.53 0.19 -0.26 -1.21 -1.98 115.58 111.28 2aur h ASN 32 Ca -0.07 -0.13 -0.01 0.00 -0.56 0.00 0.00 56.30 55.53 2aur h ASN 32 Cb 0.63 -0.08 -0.03 0.00 -1.06 0.00 0.00 38.32 37.78 2aur h ASN 32 CO 0.10 0.70 0.30 1.23 -1.06 0.00 0.00 177.43 178.71 2aur h GLY 33 N 1.26 0.78 1.43 2.83 0.00 -0.89 0.30 103.07 108.77 2aur h GLY 33 Ca 0.02 -0.34 -0.20 0.00 0.00 0.00 0.00 47.33 46.81 2aur h GLY 33 CO 0.07 0.32 -0.72 -2.08 0.00 0.00 0.00 176.54 174.13 2aur h VAL 34 N 0.71 1.33 -0.77 4.60 2.07 -1.30 -2.32 116.25 120.56 2aur h VAL 34 Ca 0.19 -2.04 -0.02 0.00 0.82 0.00 0.00 66.70 65.65 2aur h VAL 34 Cb 0.02 2.02 -0.04 0.00 -1.52 0.00 0.00 31.29 31.77 2aur h VAL 34 CO -0.03 0.63 0.41 0.00 0.02 0.00 0.00 177.57 178.60 2aur h ALA 35 N 0.80 1.27 0.32 1.67 0.00 -1.11 -0.14 119.26 122.08 2aur h ALA 35 Ca -0.03 -0.12 -0.02 0.00 0.00 0.00 0.00 54.91 54.74 2aur h ALA 35 Cb 1.32 -0.31 0.00 0.00 0.00 0.00 0.00 17.79 18.80 2aur h ALA 35 CO 0.14 0.59 -0.15 1.25 0.00 0.00 0.00 179.25 181.07 2aur h LEU 36 N 1.08 -0.36 -0.84 0.00 5.85 -0.79 -1.38 115.31 118.87 2aur h LEU 36 Ca 0.27 -0.07 -0.04 0.00 0.84 0.00 0.00 57.88 58.89 2aur h LEU 36 Cb 0.04 0.09 -0.04 0.00 0.37 0.00 0.00 40.66 41.13 2aur h LEU 36 CO -0.04 -0.16 0.37 0.24 -0.34 0.00 0.00 178.44 178.52 2aur h MET 37 N -0.56 1.22 -0.44 1.25 2.86 -1.16 -2.23 114.93 115.87 2aur h MET 37 Ca -0.04 -0.20 -0.10 0.00 -2.06 0.00 0.00 59.70 57.30 2aur h MET 37 Cb 0.41 -0.21 -0.02 0.00 0.06 0.00 0.00 31.60 31.84 2aur h MET 37 CO 0.07 0.95 -0.12 1.79 1.06 0.00 0.00 176.91 180.67 2aur h THR 38 N 1.20 1.26 -0.29 2.22 1.35 -0.98 -2.18 112.91 115.50 2aur h THR 38 Ca 0.28 -1.19 -0.11 0.00 -0.55 0.00 0.00 66.41 64.84 2aur h THR 38 Cb 0.16 1.05 -0.01 0.00 -1.73 0.00 0.00 68.15 67.61 2aur h THR 38 CO -0.03 0.41 -0.30 0.74 -0.25 0.00 0.00 175.52 176.09 2aur h THR 39 N 0.72 1.28 -0.10 6.82 2.02 -1.03 -1.70 112.91 120.91 2aur h THR 39 Ca 0.12 -1.40 -0.00 0.00 0.77 0.00 0.00 66.41 65.90 2aur h THR 39 Cb 0.60 1.39 -0.00 0.00 -1.74 0.00 0.00 68.15 68.40 2aur h THR 39 CO 0.04 0.45 0.04 0.25 0.37 0.00 0.00 175.52 176.67 2aur h LEU 40 N 0.51 0.13 -1.66 2.58 5.85 -1.15 -0.49 115.31 121.07 2aur h LEU 40 Ca 0.06 -0.13 -0.04 0.00 0.84 0.00 0.00 57.88 58.61 2aur h LEU 40 Cb 0.77 -0.03 -0.01 0.00 0.37 0.00 0.00 40.66 41.76 2aur h LEU 40 CO 0.06 0.23 -0.20 -0.26 -0.34 0.00 0.00 178.44 177.94 2aur h PHE 41 N 0.02 0.00 0.14 1.25 0.04 -1.25 0.26 116.94 117.40 2aur h PHE 41 Ca 0.03 0.00 -0.19 0.00 2.80 0.00 0.00 57.97 60.62 2aur h PHE 41 Cb 0.14 0.00 0.02 0.00 2.20 0.00 0.00 35.95 38.31 2aur h PHE 41 CO -0.03 0.20 -0.82 0.00 -0.60 0.00 0.00 178.31 177.06 2aur h ALA 42 N 1.80 -0.08 0.00 2.45 0.00 -1.00 -3.01 119.26 119.41 2aur h ALA 42 Ca -0.00 -0.69 -0.08 0.00 0.00 0.00 0.00 54.91 54.14 2aur h ALA 42 Cb 0.41 0.10 -0.01 0.00 0.00 0.00 0.00 17.79 18.29 2aur h ALA 42 CO 0.03 0.38 -0.45 -0.44 0.00 0.00 0.00 179.25 178.77 2aur h ASP 43 N -0.34 0.00 -2.04 0.00 3.32 -0.99 -3.38 116.42 112.98 2aur h ASP 43 Ca -0.14 0.00 -0.55 0.00 0.02 0.00 0.00 57.03 56.36 2aur h ASP 43 Cb 1.64 0.00 -0.40 0.00 0.22 0.00 0.00 39.33 40.79 2aur h ASP 43 CO 0.15 0.37 -1.04 0.59 -1.72 0.00 0.00 179.24 177.60 2aur n ASN 44 N -3.16 1.11 -0.38 6.45 4.13 0.89 -4.95 115.26 119.35 2aur n ASN 44 Ca 0.02 -2.94 0.35 0.00 1.68 0.00 0.00 54.58 53.69 2aur n ASN 44 Cb 0.69 -0.63 0.71 0.00 -1.54 0.00 0.00 39.78 39.00 2aur n ASN 44 CO 0.00 0.00 0.00 1.56 0.28 0.00 0.00 177.26 179.10 2aur h GLN 45 N 3.68 0.08 -0.05 3.52 1.08 -1.71 -0.51 115.11 121.20 2aur h GLN 45 Ca 0.10 -0.00 0.01 0.00 -1.45 0.00 0.00 58.65 57.31 2aur h GLN 45 Cb 0.85 -0.02 -0.00 0.00 -0.05 0.00 0.00 27.48 28.26 2aur h GLN 45 CO 0.54 0.05 0.06 1.05 -0.95 0.00 0.00 178.83 179.58 2aur h GLU 46 N 0.08 0.00 0.00 1.46 9.09 -1.92 -1.94 114.58 121.35 2aur h GLU 46 Ca 0.64 0.00 0.00 0.00 0.05 0.00 0.00 59.36 60.05 2aur h GLU 46 Cb 2.35 0.00 0.00 0.00 -1.65 0.00 0.00 28.75 29.45 2aur h GLU 46 CO -0.10 0.00 0.00 0.25 0.05 0.00 0.00 179.01 179.21 2aur n THR 47 N -3.82 0.56 0.20 -1.06 -2.24 -0.20 -3.74 114.28 103.97 2aur n THR 47 Ca -0.02 -0.12 0.11 0.00 -2.27 0.00 0.00 64.05 61.75 2aur n THR 47 Cb 0.15 -0.69 0.66 0.00 -2.10 0.00 0.00 70.33 68.35 2aur n THR 47 CO 0.00 0.00 0.00 0.40 -0.57 0.00 0.00 175.07 174.90 2aur h ILE 48 N 0.00 0.92 -0.02 2.28 2.04 -1.52 -2.09 117.51 119.12 2aur h ILE 48 Ca 0.00 0.00 0.00 0.00 1.00 0.00 0.00 64.86 65.86 2aur h ILE 48 Cb 0.61 0.93 -0.00 0.00 -0.74 0.00 0.00 36.82 37.62 2aur h ILE 48 CO 0.00 0.00 0.01 1.23 0.00 0.00 0.00 178.15 179.39 2aur h GLY 49 N 0.00 0.00 2.00 5.37 0.00 -1.78 -1.41 103.07 107.24 2aur h GLY 49 Ca 0.06 0.00 -0.02 0.00 0.00 0.00 0.00 47.33 47.38 2aur h GLY 49 CO -0.00 0.00 -0.09 -0.97 0.00 0.00 0.00 176.54 175.48 2aur h TYR 50 N 0.00 0.00 -0.74 5.60 0.05 -1.66 -3.28 116.97 116.94 2aur h TYR 50 Ca 0.01 0.00 -0.43 0.00 0.05 0.00 0.00 58.73 58.36 2aur h TYR 50 Cb 0.04 0.00 -0.24 0.00 1.01 0.00 0.00 36.73 37.54 2aur h TYR 50 CO 0.00 0.09 0.30 1.19 -1.05 0.00 0.00 178.16 178.68 2aur n PHE 51 N -3.16 2.34 -0.31 4.88 3.72 -0.53 -4.74 117.46 119.66 2aur n PHE 51 Ca 0.02 -2.00 0.11 0.00 -0.05 0.00 0.00 57.45 55.53 2aur n PHE 51 Cb 0.44 -0.82 0.28 0.00 -0.94 0.00 0.00 39.48 38.44 2aur n PHE 51 CO 0.00 0.00 0.00 0.87 -0.05 0.00 0.00 176.76 177.58 2aur h LYS 52 N 1.27 0.50 -0.28 -1.08 1.57 -1.64 -0.77 116.57 116.14 2aur h LYS 52 Ca 0.46 -0.03 0.07 0.00 -1.87 0.00 0.00 60.65 59.28 2aur h LYS 52 Cb 1.96 -0.11 -0.01 0.00 0.08 0.00 0.00 32.23 34.15 2aur h LYS 52 CO 0.90 0.33 0.20 -0.09 -0.57 0.00 0.00 179.45 180.22 2aur h ARG 53 N 0.52 0.06 0.00 3.15 2.43 -1.92 -1.70 114.38 116.92 2aur h ARG 53 Ca 0.53 -0.00 0.00 0.00 -0.81 0.00 0.00 59.98 59.69 2aur h ARG 53 Cb 0.90 -0.01 0.00 0.00 -0.42 0.00 0.00 29.97 30.44 2aur h ARG 53 CO -0.45 0.04 0.00 -0.07 -1.51 0.00 0.00 179.97 177.98 2aur h LEU 54 N 0.07 0.00 0.00 3.80 4.07 -1.52 -3.49 115.31 118.24 2aur h LEU 54 Ca 0.13 0.00 0.00 0.00 0.08 0.00 0.00 57.88 58.09 2aur h LEU 54 Cb 0.44 0.00 0.00 0.00 1.08 0.00 0.00 40.66 42.18 2aur h LEU 54 CO -0.01 0.00 0.00 0.61 -1.08 0.00 0.00 178.44 177.96 2aur n GLY 55 N -0.10 0.32 3.56 0.83 0.00 -0.64 -4.52 105.19 104.63 2aur n GLY 55 Ca 0.01 -1.07 -0.36 0.00 0.00 0.00 0.00 46.02 44.60 2aur n GLY 55 CO 0.00 0.00 0.00 -0.35 0.00 0.00 0.00 173.32 172.97 2aur s ASP 56 N -4.00 5.80 0.61 1.61 3.68 -1.26 -4.84 116.67 118.27 2aur s ASP 56 Ca 0.00 -0.79 0.40 0.00 2.13 0.00 0.00 52.55 54.29 2aur s ASP 56 Cb 0.00 -2.56 2.09 0.00 -1.45 0.00 0.00 42.92 41.00 2aur s ASP 56 CO 0.00 -2.12 2.23 0.58 0.13 0.00 0.00 175.17 175.99 2aur h VAL 57 N 6.87 0.00 0.00 1.11 2.07 -1.94 -2.82 116.25 121.53 2aur h VAL 57 Ca 0.03 -0.11 0.00 0.00 0.82 0.00 0.00 66.70 67.44 2aur h VAL 57 Cb 1.03 1.07 0.00 0.00 -1.52 0.00 0.00 31.29 31.87 2aur h VAL 57 CO 1.30 0.00 0.00 -1.54 0.02 0.00 0.00 177.57 177.35 2aur n SER 58 N -3.00 0.23 0.14 0.57 3.41 -1.26 -2.85 113.62 110.86 2aur n SER 58 Ca -0.02 0.54 0.13 0.00 -0.26 0.00 0.00 58.87 59.26 2aur n SER 58 Cb 0.12 -0.60 0.48 0.00 -0.26 0.00 0.00 64.21 63.96 2aur n SER 58 CO 0.00 0.00 0.00 1.56 -0.16 0.00 0.00 175.04 176.44 2aur h GLN 59 N 0.00 0.00 0.00 4.33 1.08 -1.92 -3.48 115.11 115.12 2aur h GLN 59 Ca 0.00 0.00 0.00 0.00 -1.45 0.00 0.00 58.65 57.20 2aur h GLN 59 Cb 0.40 0.00 0.00 0.00 -0.05 0.00 0.00 27.48 27.83 2aur h GLN 59 CO 0.00 0.00 0.00 0.41 -0.95 0.00 0.00 178.83 178.29 2aur n GLY 60 N 0.31 3.44 0.43 3.46 0.00 -1.13 -2.34 105.19 109.36 2aur n GLY 60 Ca 0.03 -0.05 0.24 0.00 0.00 0.00 0.00 46.02 46.24 2aur n GLY 60 CO 0.00 0.00 0.00 1.98 0.00 0.00 0.00 173.32 175.30 2aur h MET 61 N 0.00 0.22 0.00 1.61 1.85 -1.93 -0.34 114.93 116.35 2aur h MET 61 Ca 0.00 -0.01 -0.02 0.00 -0.61 0.00 0.00 59.70 59.06 2aur h MET 61 Cb 0.00 -0.05 -0.00 0.00 0.43 0.00 0.00 31.60 31.98 2aur h MET 61 CO 0.00 0.15 -0.10 0.00 -0.40 0.00 0.00 176.91 176.56 2aur h ALA 62 N 1.58 1.04 -1.83 0.39 0.00 -1.88 -3.42 119.26 115.14 2aur h ALA 62 Ca 0.48 -0.09 -0.58 0.00 0.00 0.00 0.00 54.91 54.72 2aur h ALA 62 Cb 1.50 -0.02 -0.09 0.00 0.00 0.00 0.00 17.79 19.19 2aur h ALA 62 CO -0.12 0.12 0.75 1.21 0.00 0.00 0.00 179.25 181.20 2aur s ASN 63 N -5.91 6.57 0.22 0.00 3.84 -0.14 -4.92 114.94 114.60 2aur s ASN 63 Ca 0.00 0.30 -0.08 0.00 0.21 0.00 0.00 52.86 53.29 2aur s ASN 63 Cb 0.10 -2.50 0.25 0.00 -0.55 0.00 0.00 41.25 38.55 2aur s ASN 63 CO 0.58 -1.14 1.84 0.44 -2.79 0.00 0.00 177.10 176.03 2aur h ASP 64 N 9.13 0.72 -0.33 -4.21 3.32 -1.85 -0.85 116.42 122.34 2aur h ASP 64 Ca -0.23 0.01 -0.02 0.00 0.02 0.00 0.00 57.03 56.80 2aur h ASP 64 Cb 1.07 -0.14 -0.01 0.00 0.22 0.00 0.00 39.33 40.46 2aur h ASP 64 CO 1.07 0.48 0.11 0.11 -1.72 0.00 0.00 179.24 179.29 2aur h LYS 65 N 0.86 0.51 -0.58 3.56 1.57 -1.91 0.19 116.57 120.77 2aur h LYS 65 Ca 0.32 -0.11 -0.04 0.00 -1.87 0.00 0.00 60.65 58.95 2aur h LYS 65 Cb 0.11 -0.08 -0.03 0.00 0.08 0.00 0.00 32.23 32.32 2aur h LYS 65 CO -0.15 0.53 0.19 1.25 -0.57 0.00 0.00 179.45 180.71 2aur h LEU 66 N 0.38 0.80 -0.58 2.94 5.85 -1.72 -1.17 115.31 121.80 2aur h LEU 66 Ca 0.11 -0.12 -0.13 0.00 0.84 0.00 0.00 57.88 58.57 2aur h LEU 66 Cb 0.23 -0.21 -0.01 0.00 0.37 0.00 0.00 40.66 41.05 2aur h LEU 66 CO -0.00 0.75 -0.29 -0.09 -0.34 0.00 0.00 178.44 178.46 2aur h ARG 67 N 0.84 0.82 -0.61 1.25 2.43 -0.84 -0.34 114.38 117.93 2aur h ARG 67 Ca 0.19 -0.37 -0.09 0.00 -0.81 0.00 0.00 59.98 58.91 2aur h ARG 67 Cb 0.23 -0.02 -0.02 0.00 -0.42 0.00 0.00 29.97 29.74 2aur h ARG 67 CO -0.01 1.00 0.05 0.78 -1.51 0.00 0.00 179.97 180.28 2aur h GLY 68 N 0.92 1.13 0.65 2.80 0.00 -0.48 -2.45 103.07 105.64 2aur h GLY 68 Ca 0.08 -0.79 -0.00 0.00 0.00 0.00 0.00 47.33 46.61 2aur h GLY 68 CO 0.07 0.73 -0.02 0.84 0.00 0.00 0.00 176.54 178.17 2aur h HIS 69 N 0.95 -0.04 -0.58 5.60 -0.00 -1.08 -2.80 115.15 117.20 2aur h HIS 69 Ca 0.18 -0.00 0.08 0.00 -0.00 0.00 0.00 60.37 60.62 2aur h HIS 69 Cb 0.50 0.01 -0.06 0.00 -0.00 0.00 0.00 27.41 27.86 2aur h HIS 69 CO 0.04 0.31 0.25 0.77 -0.00 0.00 0.00 177.93 179.30 2aur h SER 70 N -0.40 0.30 0.31 3.26 0.02 -1.03 -0.68 113.55 115.33 2aur h SER 70 Ca -0.00 0.06 -0.02 0.00 -0.84 0.00 0.00 61.79 60.99 2aur h SER 70 Cb 0.37 0.01 0.00 0.00 0.14 0.00 0.00 62.40 62.93 2aur h SER 70 CO 0.01 0.19 -0.15 0.40 -1.14 0.00 0.00 176.83 176.14 2aur h ILE 71 N 0.46 0.72 -0.95 3.27 2.04 -1.49 -2.63 117.51 118.93 2aur h ILE 71 Ca 0.28 -0.19 0.14 0.00 1.00 0.00 0.00 64.86 66.09 2aur h ILE 71 Cb 0.28 0.82 -0.08 0.00 -0.74 0.00 0.00 36.82 37.11 2aur h ILE 71 CO -0.25 0.04 0.60 0.74 0.00 0.00 0.00 178.15 179.29 2aur h THR 72 N -0.51 0.84 -0.55 -0.27 2.02 -1.21 -0.32 112.91 112.91 2aur h THR 72 Ca -0.04 -0.28 0.01 0.00 0.77 0.00 0.00 66.41 66.87 2aur h THR 72 Cb 0.38 -0.04 -0.03 0.00 -1.74 0.00 0.00 68.15 66.73 2aur h THR 72 CO 0.07 0.15 0.35 0.25 0.37 0.00 0.00 175.52 176.71 2aur h LEU 73 N 0.81 0.59 -1.95 2.58 6.46 -0.90 -1.89 115.31 121.02 2aur h LEU 73 Ca 0.49 -0.01 -0.01 0.00 -0.12 0.00 0.00 57.88 58.23 2aur h LEU 73 Cb 0.68 -0.14 -0.00 0.00 -0.73 0.00 0.00 40.66 40.47 2aur h LEU 73 CO -0.25 0.43 -0.03 0.24 -0.62 0.00 0.00 178.44 178.20 2aur h MET 74 N 0.71 0.00 0.00 1.25 2.86 -0.70 -0.51 114.93 118.53 2aur h MET 74 Ca 0.21 0.00 -0.03 0.00 -2.06 0.00 0.00 59.70 57.81 2aur h MET 74 Cb -0.05 0.00 -0.00 0.00 0.06 0.00 0.00 31.60 31.61 2aur h MET 74 CO -0.06 0.03 -0.16 1.88 1.06 0.00 0.00 176.91 179.66 2aur h TYR 75 N 0.00 0.00 -0.18 -0.22 0.05 -0.99 -1.01 116.97 114.62 2aur h TYR 75 Ca -0.00 0.00 -0.16 0.00 0.05 0.00 0.00 58.73 58.62 2aur h TYR 75 Cb 0.05 0.00 0.00 0.00 1.01 0.00 0.00 36.73 37.79 2aur h TYR 75 CO 0.00 0.16 -0.51 0.00 -1.05 0.00 0.00 178.16 176.75 2aur h ALA 76 N 1.84 0.31 -0.63 3.88 0.00 -0.73 -0.88 119.26 123.04 2aur h ALA 76 Ca -0.00 -0.50 -0.06 0.00 0.00 0.00 0.00 54.91 54.35 2aur h ALA 76 Cb 0.91 -0.04 -0.03 0.00 0.00 0.00 0.00 17.79 18.63 2aur h ALA 76 CO 0.02 0.49 0.15 -0.07 0.00 0.00 0.00 179.25 179.84 2aur h LEU 77 N 0.36 0.93 -0.39 0.00 3.38 -1.22 -1.35 115.31 117.03 2aur h LEU 77 Ca -0.01 -0.19 0.03 0.00 0.09 0.00 0.00 57.88 57.80 2aur h LEU 77 Cb 1.13 -0.25 -0.03 0.00 0.09 0.00 0.00 40.66 41.60 2aur h LEU 77 CO 0.11 0.91 0.20 -0.61 0.09 0.00 0.00 178.44 179.14 2aur h GLN 78 N 0.95 0.40 -0.24 1.13 5.75 -1.01 -0.89 115.11 121.19 2aur h GLN 78 Ca 0.20 -0.02 0.04 0.00 -0.15 0.00 0.00 58.65 58.72 2aur h GLN 78 Cb 0.34 -0.09 -0.04 0.00 1.07 0.00 0.00 27.48 28.76 2aur h GLN 78 CO 0.00 0.26 -0.03 -0.97 -2.65 0.00 0.00 178.83 175.44 2aur h ASN 79 N 0.41 -0.16 -0.21 -0.69 -0.73 -0.50 -0.89 115.58 112.81 2aur h ASN 79 Ca 0.16 0.06 0.03 0.00 1.87 0.00 0.00 56.30 58.42 2aur h ASN 79 Cb 0.06 0.12 -0.03 0.00 0.27 0.00 0.00 38.32 38.75 2aur h ASN 79 CO -0.11 -0.05 0.05 -0.26 -0.37 0.00 0.00 177.43 176.69 2aur h PHE 80 N 0.04 0.08 -0.53 0.67 0.04 -0.74 -2.36 116.94 114.14 2aur h PHE 80 Ca 0.12 0.01 0.05 0.00 2.80 0.00 0.00 57.97 60.95 2aur h PHE 80 Cb 0.16 -0.01 -0.05 0.00 2.20 0.00 0.00 35.95 38.26 2aur h PHE 80 CO -0.22 0.03 0.26 0.82 -0.60 0.00 0.00 178.31 178.60 2aur h ILE 81 N 0.13 0.94 0.00 -0.55 1.08 -0.79 -1.52 117.51 116.80 2aur h ILE 81 Ca 0.09 -0.17 0.00 0.00 -0.39 0.00 0.00 64.86 64.39 2aur h ILE 81 Cb 0.08 0.39 0.00 0.00 -3.07 0.00 0.00 36.82 34.22 2aur h ILE 81 CO -0.12 0.09 0.00 0.44 -0.69 0.00 0.00 178.15 177.87 2aur h ASP 82 N 0.51 0.00 -0.22 1.72 3.32 -0.80 -2.63 116.42 118.31 2aur h ASP 82 Ca 0.24 0.00 0.00 0.00 0.02 0.00 0.00 57.03 57.29 2aur h ASP 82 Cb 0.17 0.00 0.00 0.00 0.22 0.00 0.00 39.33 39.72 2aur h ASP 82 CO -0.18 0.00 0.00 0.00 -1.72 0.00 0.00 179.24 177.34 2aur n GLN 83 N -2.41 2.32 0.21 3.56 1.13 -0.59 -4.52 117.38 117.09 2aur n GLN 83 Ca 0.01 -2.07 0.16 0.00 -1.94 0.00 0.00 57.00 53.15 2aur n GLN 83 Cb 0.18 -1.47 0.81 0.00 0.11 0.00 0.00 30.24 29.87 2aur n GLN 83 CO 0.00 0.00 0.00 -0.07 -1.44 0.00 0.00 177.06 175.55 2aur h LEU 84 N 4.38 0.00 -0.54 1.08 3.38 -1.25 -2.29 115.31 120.07 2aur h LEU 84 Ca 0.00 0.00 -0.14 0.00 0.09 0.00 0.00 57.88 57.83 2aur h LEU 84 Cb 0.96 0.00 -0.01 0.00 0.09 0.00 0.00 40.66 41.70 2aur h LEU 84 CO 0.00 0.00 -0.29 0.44 0.09 0.00 0.00 178.44 178.68 2aur h ASP 85 N 0.00 0.90 -3.64 -0.43 3.32 -1.83 -3.41 116.42 111.33 2aur h ASP 85 Ca 0.07 -0.37 -0.69 0.00 0.02 0.00 0.00 57.03 56.06 2aur h ASP 85 Cb 0.37 -0.25 -0.32 0.00 0.22 0.00 0.00 39.33 39.35 2aur h ASP 85 CO -0.00 1.13 -0.61 0.21 -1.72 0.00 0.00 179.24 178.24 2aur s ASN 86 N -6.78 5.17 0.35 6.45 3.84 -0.86 -4.98 114.94 118.13 2aur s ASN 86 Ca -0.10 -1.44 0.06 0.00 0.21 0.00 0.00 52.86 51.59 2aur s ASN 86 Cb 0.12 -1.81 0.73 0.00 -0.55 0.00 0.00 41.25 39.74 2aur s ASN 86 CO 0.86 -0.37 1.93 -0.65 -2.79 0.00 0.00 177.10 176.08 2aur h PRO 87 N 8.11 0.75 -0.48 0.43 0.11 -1.80 -1.40 132.00 137.73 2aur h PRO 87 Ca -0.20 -0.05 0.01 0.00 0.11 0.00 0.00 66.00 65.87 2aur h PRO 87 Cb 1.07 -0.17 -0.03 0.00 0.11 0.00 0.00 31.00 31.98 2aur h PRO 87 CO 0.61 0.50 0.31 -0.44 -0.21 0.00 0.00 178.00 178.77 2aur h ASP 88 N 0.78 0.53 0.06 -2.05 3.32 -1.93 -1.37 116.42 115.76 2aur h ASP 88 Ca 0.35 -0.01 -0.16 0.00 0.02 0.00 0.00 57.03 57.23 2aur h ASP 88 Cb 0.36 -0.13 -0.01 0.00 0.22 0.00 0.00 39.33 39.78 2aur h ASP 88 CO -0.13 0.38 -0.58 0.44 -1.72 0.00 0.00 179.24 177.63 2aur h ASP 89 N 0.63 0.60 -0.54 6.45 3.32 -1.74 -2.72 116.42 122.42 2aur h ASP 89 Ca 0.18 -0.33 -0.02 0.00 0.02 0.00 0.00 57.03 56.88 2aur h ASP 89 Cb -0.06 -0.17 -0.03 0.00 0.22 0.00 0.00 39.33 39.29 2aur h ASP 89 CO -0.05 1.04 0.27 0.25 -1.72 0.00 0.00 179.24 179.04 2aur h LEU 90 N 0.40 0.72 0.04 1.55 5.85 -0.98 -1.95 115.31 120.95 2aur h LEU 90 Ca 0.00 -0.07 -0.00 0.00 0.84 0.00 0.00 57.88 58.65 2aur h LEU 90 Cb 1.13 -0.18 0.00 0.00 0.37 0.00 0.00 40.66 41.97 2aur h LEU 90 CO 0.11 0.62 -0.02 0.58 -0.34 0.00 0.00 178.44 179.39 2aur h VAL 91 N 0.81 1.28 0.00 1.05 2.07 -1.12 -1.46 116.25 118.88 2aur h VAL 91 Ca 0.20 -1.13 -0.02 0.00 0.82 0.00 0.00 66.70 66.57 2aur h VAL 91 Cb 0.09 2.02 -0.00 0.00 -1.52 0.00 0.00 31.29 31.88 2aur h VAL 91 CO -0.03 0.28 -0.10 0.00 0.02 0.00 0.00 177.57 177.75 2aur h VAL 93 N 0.00 1.39 -0.19 0.00 2.07 -1.31 -2.31 116.25 115.89 2aur h VAL 93 Ca -0.00 -2.47 -0.18 0.00 0.82 0.00 0.00 66.70 64.87 2aur h VAL 93 Cb 0.20 2.47 0.01 0.00 -1.52 0.00 0.00 31.29 32.45 2aur h VAL 93 CO 0.01 0.74 -0.58 0.58 0.02 0.00 0.00 177.57 178.34 2aur h VAL 94 N 0.24 1.30 -0.21 2.57 2.07 -0.36 -2.58 116.25 119.28 2aur h VAL 94 Ca -0.10 -1.80 -0.07 0.00 0.82 0.00 0.00 66.70 65.55 2aur h VAL 94 Cb 1.64 1.90 -0.01 0.00 -1.52 0.00 0.00 31.29 33.30 2aur h VAL 94 CO 0.18 0.57 -0.17 -0.33 0.02 0.00 0.00 177.57 177.83 2aur h GLU 95 N 0.45 0.36 -0.05 1.57 5.08 -1.03 -0.96 114.58 120.00 2aur h GLU 95 Ca -0.02 -0.11 -0.00 0.00 -1.00 0.00 0.00 59.36 58.23 2aur h GLU 95 Cb 1.21 -0.04 -0.00 0.00 0.50 0.00 0.00 28.75 30.42 2aur h GLU 95 CO 0.12 0.53 0.03 -0.22 -1.00 0.00 0.00 179.01 178.48 2aur h LYS 96 N 0.33 0.07 -0.54 2.33 1.63 -1.31 -2.16 116.57 116.93 2aur h LYS 96 Ca 0.06 -0.01 -0.07 0.00 -0.85 0.00 0.00 60.65 59.78 2aur h LYS 96 Cb 0.50 -0.01 -0.02 0.00 -0.60 0.00 0.00 32.23 32.10 2aur h LYS 96 CO 0.03 0.13 0.04 0.28 -3.45 0.00 0.00 179.45 176.48 2aur h VAL 97 N -0.00 1.25 -0.94 2.00 2.07 -1.21 -2.97 116.25 116.46 2aur h VAL 97 Ca 0.02 -1.01 0.03 0.00 0.82 0.00 0.00 66.70 66.56 2aur h VAL 97 Cb 0.08 0.79 -0.05 0.00 -1.52 0.00 0.00 31.29 30.59 2aur h VAL 97 CO -0.00 0.36 0.61 0.00 0.02 0.00 0.00 177.57 178.56 2aur h ALA 98 N 1.20 1.23 -0.71 1.67 0.00 -0.90 -3.27 119.26 118.48 2aur h ALA 98 Ca 0.16 -0.05 0.07 0.00 0.00 0.00 0.00 54.91 55.10 2aur h ALA 98 Cb 0.44 -0.34 -0.09 0.00 0.00 0.00 0.00 17.79 17.81 2aur h ALA 98 CO 0.02 0.50 -0.47 0.28 0.00 0.00 0.00 179.25 179.57 2aur h VAL 99 N 1.19 0.00 -0.08 0.00 2.07 -1.22 0.14 116.25 118.35 2aur h VAL 99 Ca 0.37 0.00 -0.01 0.00 0.82 0.00 0.00 66.70 67.88 2aur h VAL 99 Cb -0.02 0.00 -0.01 0.00 -1.52 0.00 0.00 31.29 29.75 2aur h VAL 99 CO -0.11 0.00 -0.01 0.78 0.02 0.00 0.00 177.57 178.25 2aur h ASN 100 N -0.07 0.10 0.40 0.57 2.35 -1.74 -1.49 115.58 115.71 2aur h ASN 100 Ca 0.12 -0.01 -0.17 0.00 -0.55 0.00 0.00 56.30 55.69 2aur h ASN 100 Cb 0.37 -0.03 -0.01 0.00 0.05 0.00 0.00 38.32 38.70 2aur h ASN 100 CO -0.71 0.13 -0.70 0.45 -1.65 0.00 0.00 177.43 174.96 2aur h HIS 101 N 0.11 0.35 -0.49 1.19 3.86 -1.14 -2.51 115.15 116.52 2aur h HIS 101 Ca 0.03 -0.15 -0.11 0.00 -1.16 0.00 0.00 60.37 58.98 2aur h HIS 101 Cb 0.09 -0.05 -0.02 0.00 1.06 0.00 0.00 27.41 28.49 2aur h HIS 101 CO 0.00 0.87 -0.12 0.82 0.86 0.00 0.00 177.93 180.36 2aur h ILE 102 N 0.18 1.26 0.00 2.45 2.04 0.13 -1.02 117.51 122.55 2aur h ILE 102 Ca -0.02 -1.24 -0.03 0.00 1.00 0.00 0.00 64.86 64.57 2aur h ILE 102 Cb 1.25 1.01 -0.00 0.00 -0.74 0.00 0.00 36.82 38.33 2aur h ILE 102 CO 0.11 0.43 -0.16 0.74 0.00 0.00 0.00 178.15 179.27 2aur h THR 103 N 0.82 0.79 -0.20 -0.27 2.02 -1.12 -0.98 112.91 113.97 2aur h THR 103 Ca 0.13 -0.64 0.00 0.00 0.77 0.00 0.00 66.41 66.67 2aur h THR 103 Cb 0.65 1.38 0.00 0.00 -1.74 0.00 0.00 68.15 68.44 2aur h THR 103 CO 0.05 0.16 0.00 0.54 0.37 0.00 0.00 175.52 176.63 2aur n ARG 104 N -3.87 1.89 -3.50 6.66 1.74 -0.94 -4.93 116.66 113.71 2aur n ARG 104 Ca -0.02 -1.34 -0.21 0.00 -0.77 0.00 0.00 57.85 55.51 2aur n ARG 104 Cb 0.26 -1.42 0.08 0.00 -1.02 0.00 0.00 32.46 30.35 2aur n ARG 104 CO 0.00 0.00 0.00 1.63 -1.52 0.00 0.00 177.63 177.74 2aur n LYS 105 N 0.57 -7.28 -3.17 5.56 5.02 -0.37 -4.97 118.16 113.51 2aur n LYS 105 Ca 0.17 0.78 -0.40 0.00 -2.02 0.00 0.00 58.31 56.83 2aur n LYS 105 Cb 0.39 -5.67 -0.07 0.00 -0.02 0.00 0.00 35.03 29.66 2aur n LYS 105 CO 0.00 0.00 0.00 0.42 -0.52 0.00 0.00 177.40 177.30 2aur s ILE 106 N -3.31 5.01 0.73 -0.18 -1.09 -0.43 -5.04 121.20 116.90 2aur s ILE 106 Ca 0.46 0.91 -0.08 0.00 -2.23 0.00 0.00 60.65 59.70 2aur s ILE 106 Cb -0.20 -3.91 0.06 0.00 -1.58 0.00 0.00 42.46 36.83 2aur s ILE 106 CO 0.68 -0.00 1.06 -0.94 -1.23 0.00 0.00 174.94 174.51 2aur s SER 107 N 1.56 4.82 0.20 3.58 1.04 -1.26 -4.62 113.70 119.02 2aur s SER 107 Ca 0.23 0.60 -0.11 0.00 0.48 0.00 0.00 55.95 57.16 2aur s SER 107 Cb -0.15 -1.24 0.13 0.00 0.10 0.00 0.00 66.02 64.85 2aur s SER 107 CO 0.10 -1.63 1.81 0.00 0.98 0.00 0.00 173.24 174.49 2aur h ALA 108 N -0.70 0.90 -0.63 5.32 0.00 -1.89 0.35 119.26 122.60 2aur h ALA 108 Ca -0.45 -0.11 -0.06 0.00 0.00 0.00 0.00 54.91 54.29 2aur h ALA 108 Cb 1.31 -0.28 -0.03 0.00 0.00 0.00 0.00 17.79 18.79 2aur h ALA 108 CO 0.62 0.42 0.17 0.00 0.00 0.00 0.00 179.25 180.46 2aur h ALA 109 N 1.19 1.10 -0.38 0.00 0.00 -1.94 -0.56 119.26 118.68 2aur h ALA 109 Ca 0.25 -0.22 -0.09 0.00 0.00 0.00 0.00 54.91 54.85 2aur h ALA 109 Cb 0.05 -0.25 -0.01 0.00 0.00 0.00 0.00 17.79 17.57 2aur h ALA 109 CO -0.04 0.60 -0.12 1.49 0.00 0.00 0.00 179.25 181.19 2aur h GLU 110 N 0.94 0.74 -0.74 0.00 4.57 -1.79 -3.08 114.58 115.24 2aur h GLU 110 Ca 0.20 -0.30 -0.06 0.00 -1.18 0.00 0.00 59.36 58.03 2aur h GLU 110 Cb 0.31 -0.04 -0.03 0.00 -0.16 0.00 0.00 28.75 28.84 2aur h GLU 110 CO -0.00 0.90 0.23 0.35 -1.18 0.00 0.00 179.01 179.31 2aur h PHE 111 N 0.54 1.18 0.00 0.92 3.57 -0.62 -2.82 116.94 119.71 2aur h PHE 111 Ca 0.09 -0.12 0.00 0.00 3.53 0.00 0.00 57.97 61.48 2aur h PHE 111 Cb 0.64 -0.34 0.00 0.00 2.79 0.00 0.00 35.95 39.04 2aur h PHE 111 CO 0.05 0.93 0.00 0.41 -2.23 0.00 0.00 178.31 177.47 2aur n GLY 112 N -0.77 -0.50 0.00 2.40 0.00 -0.25 -2.23 105.19 103.84 2aur n GLY 112 Ca 0.06 -0.00 0.07 0.00 0.00 0.00 0.00 46.02 46.15 2aur n GLY 112 CO 0.00 0.00 0.00 0.28 0.00 0.00 0.00 173.32 173.60 2aur n LYS 113 N -1.49 0.11 0.19 1.61 5.02 -1.07 -2.17 118.16 120.36 2aur n LYS 113 Ca 0.00 0.19 0.13 0.00 -2.02 0.00 0.00 58.31 56.62 2aur n LYS 113 Cb 0.01 -1.50 0.35 0.00 -0.02 0.00 0.00 35.03 33.87 2aur n LYS 113 CO 0.00 0.00 0.00 0.97 -0.52 0.00 0.00 177.40 177.85 2aur h ILE 114 N 0.00 0.00 -0.89 -0.18 6.09 -1.69 -3.26 117.51 117.57 2aur h ILE 114 Ca 0.00 -0.71 0.01 0.00 -1.37 0.00 0.00 64.86 62.79 2aur h ILE 114 Cb 0.21 1.68 -0.04 0.00 0.47 0.00 0.00 36.82 39.13 2aur h ILE 114 CO 0.00 0.00 0.59 0.78 -3.07 0.00 0.00 178.15 176.45 2aur h ASN 115 N 0.00 1.03 0.49 2.19 -0.26 -1.69 -1.63 115.58 115.70 2aur h ASN 115 Ca 0.00 -0.03 -0.02 0.00 -0.56 0.00 0.00 56.30 55.69 2aur h ASN 115 Cb 0.78 -0.26 0.00 0.00 -1.06 0.00 0.00 38.32 37.79 2aur h ASN 115 CO 0.00 0.75 -0.23 1.23 -1.06 0.00 0.00 177.43 178.12 2aur h GLY 116 N 1.22 -0.68 1.02 2.83 0.00 -1.79 -1.07 103.07 104.60 2aur h GLY 116 Ca 0.33 0.25 0.04 0.00 0.00 0.00 0.00 47.33 47.95 2aur h GLY 116 CO -0.07 -0.25 0.57 -2.55 0.00 0.00 0.00 176.54 174.24 2aur h PRO 117 N -0.68 1.05 -0.55 4.80 0.11 -1.71 -2.09 132.00 132.92 2aur h PRO 117 Ca -0.07 -0.06 -0.10 0.00 0.11 0.00 0.00 66.00 65.88 2aur h PRO 117 Cb 0.52 -0.24 -0.02 0.00 0.11 0.00 0.00 31.00 31.37 2aur h PRO 117 CO 0.11 0.70 -0.03 0.82 -0.21 0.00 0.00 178.00 179.38 2aur h ILE 118 N 1.08 1.26 -0.62 4.15 2.04 -1.15 -1.41 117.51 122.87 2aur h ILE 118 Ca 0.35 -1.15 -0.04 0.00 1.00 0.00 0.00 64.86 65.01 2aur h ILE 118 Cb 0.03 0.87 -0.03 0.00 -0.74 0.00 0.00 36.82 36.96 2aur h ILE 118 CO -0.10 0.41 0.23 0.50 0.00 0.00 0.00 178.15 179.18 2aur h LYS 119 N 0.88 0.94 0.09 2.37 3.64 -0.59 -1.61 116.57 122.30 2aur h LYS 119 Ca 0.16 -0.18 -0.00 0.00 -1.27 0.00 0.00 60.65 59.35 2aur h LYS 119 Cb 0.57 -0.15 0.00 0.00 -0.41 0.00 0.00 32.23 32.24 2aur h LYS 119 CO 0.03 0.81 -0.04 0.87 -2.27 0.00 0.00 179.45 178.85 2aur h LYS 120 N 0.87 -0.12 -0.91 1.90 1.57 -1.18 -1.38 116.57 117.33 2aur h LYS 120 Ca 0.20 0.01 0.10 0.00 -1.87 0.00 0.00 60.65 59.09 2aur h LYS 120 Cb 0.24 0.03 -0.08 0.00 0.08 0.00 0.00 32.23 32.50 2aur h LYS 120 CO -0.01 0.18 0.55 0.28 -0.57 0.00 0.00 179.45 179.88 2aur h VAL 121 N -0.42 0.94 -0.29 0.50 2.07 -1.23 -0.23 116.25 117.59 2aur h VAL 121 Ca -0.01 -0.31 -0.00 0.00 0.82 0.00 0.00 66.70 67.19 2aur h VAL 121 Cb 0.35 -0.06 -0.01 0.00 -1.52 0.00 0.00 31.29 30.05 2aur h VAL 121 CO 0.02 0.17 0.18 -0.07 0.02 0.00 0.00 177.57 177.88 2aur h LEU 122 N 0.91 0.35 -1.06 2.57 4.07 -1.16 -2.80 115.31 118.20 2aur h LEU 122 Ca 0.44 -0.05 -0.04 0.00 0.08 0.00 0.00 57.88 58.31 2aur h LEU 122 Cb 0.38 -0.09 -0.03 0.00 1.08 0.00 0.00 40.66 42.01 2aur h LEU 122 CO -0.24 0.29 0.19 0.00 -1.08 0.00 0.00 178.44 177.60 2aur h ALA 123 N 1.07 1.25 0.00 1.53 0.00 -0.20 -0.83 119.26 122.07 2aur h ALA 123 Ca 0.10 -0.18 0.00 0.00 0.00 0.00 0.00 54.91 54.83 2aur h ALA 123 Cb 0.01 -0.23 0.00 0.00 0.00 0.00 0.00 17.79 17.56 2aur h ALA 123 CO -0.02 0.54 0.00 -1.13 0.00 0.00 0.00 179.25 178.64 2aur n SER 124 N -4.30 0.30 -0.34 0.00 3.41 -0.20 -1.30 113.62 111.21 2aur n SER 124 Ca 0.05 0.61 0.09 0.00 -0.26 0.00 0.00 58.87 59.36 2aur n SER 124 Cb 0.20 -0.66 0.17 0.00 -0.26 0.00 0.00 64.21 63.65 2aur n SER 124 CO 0.00 0.00 0.00 0.29 -0.16 0.00 0.00 175.04 175.17 2aur n LYS 125 N -1.88 1.92 -2.03 4.33 4.76 -0.44 -4.99 118.16 119.84 2aur n LYS 125 Ca 0.01 -2.59 -0.08 0.00 -2.87 0.00 0.00 58.31 52.77 2aur n LYS 125 Cb 0.09 -1.58 -0.01 0.00 -1.84 0.00 0.00 35.03 31.70 2aur n LYS 125 CO 0.00 0.00 0.00 0.09 -1.37 0.00 0.00 177.40 176.12 2aur n ASN 126 N -1.05 -3.15 -4.19 4.39 3.02 -0.42 -5.02 115.26 108.84 2aur n ASN 126 Ca 0.17 0.02 -0.35 0.00 -0.03 0.00 0.00 54.58 54.39 2aur n ASN 126 Cb 0.69 -2.30 -0.14 0.00 -0.61 0.00 0.00 39.78 37.43 2aur n ASN 126 CO 0.00 0.00 0.00 -0.36 -2.62 0.00 0.00 177.26 174.28 2aur s PHE 127 N -2.41 3.12 0.00 3.10 0.08 -0.49 -4.99 117.98 116.39 2aur s PHE 127 Ca 0.00 -1.64 0.00 0.00 0.12 0.00 0.00 56.93 55.41 2aur s PHE 127 Cb 0.00 -2.07 0.00 0.00 -0.57 0.00 0.00 43.02 40.38 2aur s PHE 127 CO 0.00 -0.75 0.00 0.41 -0.10 0.00 0.00 175.22 174.78 2aur n GLY 128 N 4.66 0.12 0.38 4.36 0.00 -1.26 -2.75 105.19 110.70 2aur n GLY 128 Ca -0.16 -1.69 0.16 0.00 0.00 0.00 0.00 46.02 44.34 2aur n GLY 128 CO 0.00 0.00 0.00 -0.55 0.00 0.00 0.00 173.32 172.77 2aur h ASP 129 N 0.00 0.54 -0.70 1.61 5.19 -1.98 -1.97 116.42 119.11 2aur h ASP 129 Ca 0.00 0.05 0.11 0.00 -0.62 0.00 0.00 57.03 56.58 2aur h ASP 129 Cb 0.00 -0.05 -0.08 0.00 0.18 0.00 0.00 39.33 39.38 2aur h ASP 129 CO 0.00 0.23 0.29 0.50 -3.12 0.00 0.00 179.24 177.14 2aur h LYS 130 N 0.55 0.46 0.15 3.56 3.64 -2.00 -1.04 116.57 121.90 2aur h LYS 130 Ca 0.49 -0.03 -0.29 0.00 -1.27 0.00 0.00 60.65 59.55 2aur h LYS 130 Cb 1.01 -0.10 0.01 0.00 -0.41 0.00 0.00 32.23 32.74 2aur h LYS 130 CO -0.22 0.31 -1.34 1.88 -2.27 0.00 0.00 179.45 177.80 2aur h TYR 131 N 0.48 0.59 -0.80 1.91 0.05 -1.71 -3.07 116.97 114.42 2aur h TYR 131 Ca 0.36 -0.43 0.04 0.00 0.05 0.00 0.00 58.73 58.76 2aur h TYR 131 Cb 0.47 -0.02 -0.05 0.00 1.01 0.00 0.00 36.73 38.14 2aur h TYR 131 CO -0.15 1.36 0.53 0.00 -1.05 0.00 0.00 178.16 178.85 2aur h ALA 132 N 0.48 1.55 0.00 3.88 0.00 -0.98 -0.77 119.26 123.42 2aur h ALA 132 Ca -0.18 -0.03 -0.14 0.00 0.00 0.00 0.00 54.91 54.56 2aur h ALA 132 Cb 2.02 -0.26 -0.02 0.00 0.00 0.00 0.00 17.79 19.53 2aur h ALA 132 CO 0.21 0.36 -0.67 -0.91 0.00 0.00 0.00 179.25 178.24 2aur h ASN 133 N 0.95 0.00 -0.27 0.00 -0.26 -1.27 -1.91 115.58 112.82 2aur h ASN 133 Ca 0.33 0.00 -0.13 0.00 -0.56 0.00 0.00 56.30 55.94 2aur h ASN 133 Cb 0.11 0.00 -0.01 0.00 -1.06 0.00 0.00 38.32 37.35 2aur h ASN 133 CO -0.10 0.67 -0.31 0.00 -1.06 0.00 0.00 177.43 176.63 2aur h ALA 134 N 1.33 0.78 -0.01 -0.83 0.00 -1.08 -2.22 119.26 117.22 2aur h ALA 134 Ca -0.01 -0.41 -0.16 0.00 0.00 0.00 0.00 54.91 54.33 2aur h ALA 134 Cb 1.24 -0.14 -0.02 0.00 0.00 0.00 0.00 17.79 18.87 2aur h ALA 134 CO 0.09 0.65 -0.73 -1.49 0.00 0.00 0.00 179.25 177.77 2aur h TRP 135 N 0.66 0.12 -0.55 0.00 4.06 -1.15 -2.82 115.95 116.28 2aur h TRP 135 Ca 0.07 -0.06 -0.05 0.00 2.06 0.00 0.00 58.89 60.91 2aur h TRP 135 Cb 0.84 -0.02 -0.02 0.00 -1.00 0.00 0.00 29.16 28.96 2aur h TRP 135 CO 0.05 0.78 0.12 0.00 -3.56 0.00 0.00 178.44 175.83 2aur h ALA 136 N 1.20 1.19 -0.30 1.49 0.00 -1.10 0.89 119.26 122.63 2aur h ALA 136 Ca -0.02 -0.21 -0.01 0.00 0.00 0.00 0.00 54.91 54.68 2aur h ALA 136 Cb 1.29 -0.22 -0.01 0.00 0.00 0.00 0.00 17.79 18.84 2aur h ALA 136 CO 0.10 0.55 0.15 0.87 0.00 0.00 0.00 179.25 180.93 2aur h LYS 137 N 0.81 0.42 -0.11 0.00 1.79 -1.26 -0.05 116.57 118.17 2aur h LYS 137 Ca 0.18 -0.06 -0.00 0.00 -2.18 0.00 0.00 60.65 58.59 2aur h LYS 137 Cb 0.31 -0.08 -0.01 0.00 -1.58 0.00 0.00 32.23 30.88 2aur h LYS 137 CO 0.00 0.38 0.06 1.25 -1.08 0.00 0.00 179.45 180.06 2aur h LEU 138 N 0.35 0.14 -1.37 2.94 5.85 -1.17 -2.38 115.31 119.68 2aur h LEU 138 Ca 0.10 -0.07 0.08 0.00 0.84 0.00 0.00 57.88 58.83 2aur h LEU 138 Cb 0.09 -0.04 -0.05 0.00 0.37 0.00 0.00 40.66 41.03 2aur h LEU 138 CO -0.01 0.18 0.49 0.58 -0.34 0.00 0.00 178.44 179.33 2aur h VAL 139 N 0.10 0.99 -0.29 1.05 2.07 -0.64 -0.74 116.25 118.79 2aur h VAL 139 Ca 0.04 -0.25 -0.01 0.00 0.82 0.00 0.00 66.70 67.30 2aur h VAL 139 Cb 0.06 0.19 -0.01 0.00 -1.52 0.00 0.00 31.29 30.01 2aur h VAL 139 CO -0.01 0.13 0.14 0.00 0.02 0.00 0.00 177.57 177.85 2aur h ALA 140 N 1.61 1.70 -0.69 1.67 0.00 -0.48 -1.01 119.26 122.06 2aur h ALA 140 Ca 0.33 -0.07 0.04 0.00 0.00 0.00 0.00 54.91 55.22 2aur h ALA 140 Cb 0.34 -0.12 -0.05 0.00 0.00 0.00 0.00 17.79 17.96 2aur h ALA 140 CO -0.12 0.25 0.42 0.28 0.00 0.00 0.00 179.25 180.08 2aur h VAL 141 N 0.40 1.05 -0.27 0.00 2.07 -0.91 -0.06 116.25 118.53 2aur h VAL 141 Ca 0.10 -0.27 -0.17 0.00 0.82 0.00 0.00 66.70 67.18 2aur h VAL 141 Cb 0.05 0.19 -0.00 0.00 -1.52 0.00 0.00 31.29 30.00 2aur h VAL 141 CO -0.01 0.15 -0.51 0.58 0.02 0.00 0.00 177.57 177.79 2aur h VAL 142 N 0.80 1.29 -0.10 2.57 2.07 -1.31 -2.98 116.25 118.59 2aur h VAL 142 Ca 0.29 -1.71 -0.00 0.00 0.82 0.00 0.00 66.70 66.09 2aur h VAL 142 Cb 0.07 1.62 -0.01 0.00 -1.52 0.00 0.00 31.29 31.45 2aur h VAL 142 CO -0.13 0.55 0.04 1.56 0.02 0.00 0.00 177.57 179.61 2aur h GLN 143 N 0.61 0.13 0.00 1.57 4.20 -0.32 -0.55 115.11 120.74 2aur h GLN 143 Ca 0.02 -0.01 0.00 0.00 0.06 0.00 0.00 58.65 58.72 2aur h GLN 143 Cb 1.09 -0.03 0.00 0.00 0.30 0.00 0.00 27.48 28.84 2aur h GLN 143 CO 0.11 0.11 0.00 0.00 -0.67 0.00 0.00 178.83 178.38 2aur n ALA 144 N -2.52 2.09 0.59 3.87 0.00 -0.12 -2.86 120.51 121.55 2aur n ALA 144 Ca -0.02 -0.09 0.07 0.00 0.00 0.00 0.00 53.44 53.40 2aur n ALA 144 Cb 0.10 -1.36 0.03 0.00 0.00 0.00 0.00 19.45 18.22 2aur n ALA 144 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.50 177.50 2aur n ALA 145 N -1.39 2.76 1.37 0.00 0.00 -0.22 -3.76 120.51 119.26 2aur n ALA 145 Ca 0.08 -0.55 0.13 0.00 0.00 0.00 0.00 53.44 53.10 2aur n ALA 145 Cb 0.22 -0.48 0.41 0.00 0.00 0.00 0.00 19.45 19.60 2aur n ALA 145 CO 0.00 0.00 0.00 1.28 0.00 0.00 0.00 177.50 178.78