#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1buq s ASN 2 N 0.00 -0.20 -0.45 6.12 2.47 -1.26 -5.11 114.94 116.50 1buq s ASN 2 Ca 0.00 -0.23 -0.23 0.00 0.42 0.00 0.00 52.86 52.82 1buq s ASN 2 Cb 0.00 0.43 0.03 0.00 -1.45 0.00 0.00 41.25 40.25 1buq s ASN 2 CO 0.00 -0.74 0.80 -0.89 -3.72 0.00 0.00 177.10 172.55 1buq s THR 3 N -3.19 4.63 -1.64 -5.21 2.01 -1.26 -4.88 115.64 106.10 1buq s THR 3 Ca -0.01 0.46 0.19 0.00 0.31 0.00 0.00 61.69 62.64 1buq s THR 3 Cb 0.01 -4.34 0.42 0.00 0.01 0.00 0.00 72.50 68.60 1buq s THR 3 CO -0.07 -0.74 1.58 -0.81 -0.69 0.00 0.00 174.62 173.89 1buq n PRO 4 N 6.77 0.40 -0.21 4.92 -0.04 -1.26 -3.49 135.00 142.10 1buq n PRO 4 Ca 0.03 0.07 -0.00 0.00 -0.04 0.00 0.00 63.50 63.55 1buq n PRO 4 Cb 0.48 -1.50 0.11 0.00 -0.04 0.00 0.00 33.50 32.55 1buq n PRO 4 CO 0.00 0.00 0.00 1.49 -0.04 0.00 0.00 175.50 176.95 1buq h GLU 5 N 0.00 0.44 0.37 0.54 4.81 -1.95 1.19 114.58 119.97 1buq h GLU 5 Ca 0.00 -0.03 -0.02 0.00 -0.13 0.00 0.00 59.36 59.19 1buq h GLU 5 Cb 0.11 -0.10 0.00 0.00 0.63 0.00 0.00 28.75 29.40 1buq h GLU 5 CO 0.00 0.29 -0.18 1.25 -0.73 0.00 0.00 179.01 179.64 1buq h HIS 6 N 0.45 -0.46 -0.21 0.92 2.76 -1.96 -1.35 115.15 115.30 1buq h HIS 6 Ca 0.31 -0.01 0.02 0.00 -2.20 0.00 0.00 60.37 58.49 1buq h HIS 6 Cb 0.36 0.15 -0.02 0.00 1.55 0.00 0.00 27.41 29.45 1buq h HIS 6 CO -0.15 -0.13 0.06 0.52 -1.30 0.00 0.00 177.93 176.93 1buq h MET 7 N -0.83 0.15 -0.92 5.26 2.86 -1.68 -1.31 114.93 118.46 1buq h MET 7 Ca -0.05 -0.01 0.13 0.00 -2.06 0.00 0.00 59.70 57.71 1buq h MET 7 Cb 0.53 -0.03 -0.07 0.00 0.06 0.00 0.00 31.60 32.08 1buq h MET 7 CO 0.08 0.10 0.59 1.15 1.06 0.00 0.00 176.91 179.89 1buq h THR 8 N 0.15 0.87 -0.86 2.22 2.02 0.14 0.85 112.91 118.31 1buq h THR 8 Ca 0.09 -0.27 0.19 0.00 0.77 0.00 0.00 66.41 67.19 1buq h THR 8 Cb 0.07 0.00 -0.11 0.00 -1.74 0.00 0.00 68.15 66.37 1buq h THR 8 CO -0.11 0.15 0.38 0.00 0.37 0.00 0.00 175.52 176.30 1buq h ALA 9 N 1.58 1.33 -0.22 6.16 0.00 -0.04 0.39 119.26 128.46 1buq h ALA 9 Ca 0.46 0.14 0.04 0.00 0.00 0.00 0.00 54.91 55.55 1buq h ALA 9 Cb 0.62 0.12 -0.04 0.00 0.00 0.00 0.00 17.79 18.48 1buq h ALA 9 CO -0.22 -0.27 -0.05 0.28 0.00 0.00 0.00 179.25 178.99 1buq h VAL 10 N 0.44 0.79 -0.93 0.00 2.07 -0.77 -0.30 116.25 117.55 1buq h VAL 10 Ca 0.51 -0.00 0.11 0.00 0.82 0.00 0.00 66.70 68.14 1buq h VAL 10 Cb 0.90 0.78 -0.08 0.00 -1.52 0.00 0.00 31.29 31.37 1buq h VAL 10 CO -0.48 0.00 0.56 0.58 0.02 0.00 0.00 177.57 178.25 1buq h VAL 11 N 0.01 0.91 0.00 2.57 2.07 -0.23 1.55 116.25 123.12 1buq h VAL 11 Ca 0.10 -0.31 0.00 0.00 0.82 0.00 0.00 66.70 67.32 1buq h VAL 11 Cb 0.16 -0.07 0.00 0.00 -1.52 0.00 0.00 31.29 29.86 1buq h VAL 11 CO -0.22 0.16 0.00 1.67 0.02 0.00 0.00 177.57 179.21 1buq n GLN 12 N -4.68 0.00 -0.30 1.57 7.27 -0.34 -1.23 117.38 119.67 1buq n GLN 12 Ca 0.17 0.24 0.12 0.00 0.07 0.00 0.00 57.00 57.60 1buq n GLN 12 Cb 0.33 -1.16 0.26 0.00 2.41 0.00 0.00 30.24 32.08 1buq n GLN 12 CO 0.00 0.00 0.00 0.00 0.07 0.00 0.00 177.06 177.13 1buq h ARG 13 N 0.00 0.10 -0.75 3.69 3.08 -1.02 1.52 114.38 121.00 1buq h ARG 13 Ca 0.00 -0.01 0.16 0.00 0.07 0.00 0.00 59.98 60.21 1buq h ARG 13 Cb 0.00 -0.02 -0.11 0.00 0.08 0.00 0.00 29.97 29.92 1buq h ARG 13 CO 0.00 0.07 0.18 -0.92 -1.07 0.00 0.00 179.97 178.22 1buq h TYR 14 N 0.10 0.27 0.14 3.04 5.03 0.23 0.12 116.97 125.90 1buq h TYR 14 Ca 0.54 0.04 -0.33 0.00 2.58 0.00 0.00 58.73 61.56 1buq h TYR 14 Cb 1.08 -0.00 -0.01 0.00 1.55 0.00 0.00 36.73 39.36 1buq h TYR 14 CO -0.39 -0.10 -1.69 0.28 -1.32 0.00 0.00 178.16 174.94 1buq h VAL 15 N 0.26 0.97 -1.03 1.81 2.07 0.22 -3.08 116.25 117.48 1buq h VAL 15 Ca 0.42 -2.62 0.26 0.00 0.82 0.00 0.00 66.70 65.58 1buq h VAL 15 Cb 0.73 2.70 -0.11 0.00 -1.52 0.00 0.00 31.29 33.10 1buq h VAL 15 CO -0.52 0.82 0.64 0.00 0.02 0.00 0.00 177.57 178.53 1buq h ALA 16 N 0.33 2.04 -0.07 1.67 0.00 0.27 2.34 119.26 125.84 1buq h ALA 16 Ca -0.31 0.09 -0.15 0.00 0.00 0.00 0.00 54.91 54.54 1buq h ALA 16 Cb 2.05 0.02 -0.01 0.00 0.00 0.00 0.00 17.79 19.85 1buq h ALA 16 CO 0.15 -0.47 -0.61 0.00 0.00 0.00 0.00 179.25 178.32 1buq h ALA 17 N 1.66 0.84 0.61 0.00 0.00 -0.87 -1.93 119.26 119.58 1buq h ALA 17 Ca 0.61 -0.55 -0.03 0.00 0.00 0.00 0.00 54.91 54.95 1buq h ALA 17 Cb 1.37 -0.08 0.01 0.00 0.00 0.00 0.00 17.79 19.09 1buq h ALA 17 CO -0.37 0.73 -0.29 -0.07 0.00 0.00 0.00 179.25 179.25 1buq h LEU 18 N 0.18 -0.69 -1.02 0.00 3.38 0.35 0.61 115.31 118.13 1buq h LEU 18 Ca -0.01 0.00 0.26 0.00 0.09 0.00 0.00 57.88 58.22 1buq h LEU 18 Cb 1.11 0.18 -0.13 0.00 0.09 0.00 0.00 40.66 41.92 1buq h LEU 18 CO 0.09 -0.30 0.60 -1.13 0.09 0.00 0.00 178.44 177.79 1buq h ASN 19 N -1.19 0.65 -0.22 -0.43 -1.24 0.87 1.71 115.58 115.73 1buq h ASN 19 Ca -0.08 0.14 0.00 0.00 0.71 0.00 0.00 56.30 57.07 1buq h ASN 19 Cb 0.65 0.04 0.00 0.00 0.73 0.00 0.00 38.32 39.74 1buq h ASN 19 CO 0.14 0.07 0.00 0.00 -1.29 0.00 0.00 177.43 176.35 1buq n ALA 20 N -2.31 2.50 -2.61 1.57 0.00 -0.73 -4.89 120.51 114.04 1buq n ALA 20 Ca 0.28 -0.54 -0.11 0.00 0.00 0.00 0.00 53.44 53.07 1buq n ALA 20 Cb 0.78 -1.06 -0.01 0.00 0.00 0.00 0.00 19.45 19.17 1buq n ALA 20 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.50 177.91 1buq n GLY 21 N 1.10 -0.50 3.37 0.00 0.00 0.58 -4.84 105.19 104.90 1buq n GLY 21 Ca 0.15 0.01 -0.46 0.00 0.00 0.00 0.00 46.02 45.72 1buq n GLY 21 CO 0.00 0.00 0.00 -0.35 0.00 0.00 0.00 173.32 172.97 1buq s ASP 22 N -2.13 6.81 0.66 1.61 2.15 0.18 -4.86 116.67 121.11 1buq s ASP 22 Ca 0.06 -2.66 0.27 0.00 0.43 0.00 0.00 52.55 50.65 1buq s ASP 22 Cb -0.03 -2.27 1.45 0.00 -0.30 0.00 0.00 42.92 41.77 1buq s ASP 22 CO 0.08 -0.67 1.82 -0.07 -0.17 0.00 0.00 175.17 176.16 1buq h LEU 23 N 8.38 0.00 0.51 -1.34 -0.00 -1.89 -1.28 115.31 119.69 1buq h LEU 23 Ca 0.14 0.00 -0.02 0.00 -0.00 0.00 0.00 57.88 57.99 1buq h LEU 23 Cb 1.01 0.00 0.00 0.00 -0.00 0.00 0.00 40.66 41.67 1buq h LEU 23 CO 0.89 0.00 -0.24 0.44 -0.00 0.00 0.00 178.44 179.53 1buq h ASP 24 N 0.00 -0.58 -0.15 -0.43 5.19 -1.93 0.11 116.42 118.63 1buq h ASP 24 Ca 0.01 -0.06 0.04 0.00 -0.62 0.00 0.00 57.03 56.41 1buq h ASP 24 Cb 0.84 0.15 -0.01 0.00 0.18 0.00 0.00 39.33 40.49 1buq h ASP 24 CO -0.00 -0.27 0.12 1.23 -3.12 0.00 0.00 179.24 177.20 1buq h GLY 25 N -0.89 0.00 0.43 2.75 0.00 -1.60 1.09 103.07 104.86 1buq h GLY 25 Ca -0.07 0.00 -0.02 0.00 0.00 0.00 0.00 47.33 47.24 1buq h GLY 25 CO 0.11 0.00 -0.21 -2.22 0.00 0.00 0.00 176.54 174.23 1buq h ILE 26 N 0.00 0.00 -0.85 2.60 2.04 -1.28 0.20 117.51 120.21 1buq h ILE 26 Ca 0.07 -0.35 0.07 0.00 1.00 0.00 0.00 64.86 65.65 1buq h ILE 26 Cb 0.31 0.00 -0.06 0.00 -0.74 0.00 0.00 36.82 36.33 1buq h ILE 26 CO -0.00 0.00 0.56 0.58 0.00 0.00 0.00 178.15 179.29 1buq h VAL 27 N -0.93 1.05 0.27 1.67 2.07 -0.39 0.21 116.25 120.19 1buq h VAL 27 Ca -0.06 -0.32 0.00 0.00 0.82 0.00 0.00 66.70 67.14 1buq h VAL 27 Cb 0.44 0.02 -0.03 0.00 -1.52 0.00 0.00 31.29 30.21 1buq h VAL 27 CO 0.10 0.17 -0.33 0.00 0.02 0.00 0.00 177.57 177.53 1buq h ALA 28 N 1.54 -0.66 -0.02 1.67 0.00 0.13 0.34 119.26 122.26 1buq h ALA 28 Ca 0.37 -0.09 0.01 0.00 0.00 0.00 0.00 54.91 55.19 1buq h ALA 28 Cb 0.23 0.49 -0.00 0.00 0.00 0.00 0.00 17.79 18.51 1buq h ALA 28 CO -0.14 -0.91 0.05 1.25 0.00 0.00 0.00 179.25 179.50 1buq h LEU 29 N -0.64 0.00 -9.58 0.00 5.85 0.65 -3.40 115.31 108.19 1buq h LEU 29 Ca -0.00 0.00 -0.57 0.00 0.84 0.00 0.00 57.88 58.15 1buq h LEU 29 Cb 0.61 0.00 -0.05 0.00 0.37 0.00 0.00 40.66 41.59 1buq h LEU 29 CO -0.10 0.00 0.00 -0.36 -0.34 0.00 0.00 178.44 177.64 1buq s PHE 30 N -4.39 3.73 0.85 1.25 0.08 0.12 -0.69 117.98 118.93 1buq s PHE 30 Ca -0.05 1.26 -0.11 0.00 0.12 0.00 0.00 56.93 58.15 1buq s PHE 30 Cb 0.14 -2.60 0.17 0.00 -0.57 0.00 0.00 43.02 40.16 1buq s PHE 30 CO 0.47 0.42 0.39 0.00 -0.10 0.00 0.00 175.22 176.40 1buq n ALA 31 N 2.41 -2.40 0.27 5.36 0.00 0.13 -4.77 120.51 121.50 1buq n ALA 31 Ca -0.07 -0.70 0.14 0.00 0.00 0.00 0.00 53.44 52.81 1buq n ALA 31 Cb 0.51 -0.06 0.72 0.00 0.00 0.00 0.00 19.45 20.62 1buq n ALA 31 CO 0.00 0.00 0.00 -0.44 0.00 0.00 0.00 177.50 177.06 1buq h ASP 32 N -2.67 0.00 -0.43 0.00 5.19 -1.88 -3.26 116.42 113.37 1buq h ASP 32 Ca -0.18 0.00 -0.26 0.00 -0.62 0.00 0.00 57.03 55.97 1buq h ASP 32 Cb 0.60 0.00 -0.30 0.00 0.18 0.00 0.00 39.33 39.82 1buq h ASP 32 CO 0.11 0.11 -0.81 -0.90 -3.12 0.00 0.00 179.24 174.63 1buq n ASP 33 N -3.47 0.15 -3.38 6.45 5.75 -1.26 -2.93 116.55 117.86 1buq n ASP 33 Ca -0.01 -2.38 -0.15 0.00 -0.01 0.00 0.00 54.79 52.23 1buq n ASP 33 Cb 0.26 0.07 0.15 0.00 -1.03 0.00 0.00 41.12 40.57 1buq n ASP 33 CO 0.00 0.00 0.00 0.00 -0.11 0.00 0.00 177.20 177.09 1buq n ALA 34 N -0.60 -2.66 -2.85 2.12 0.00 -1.23 -2.48 120.51 112.81 1buq n ALA 34 Ca 0.01 -0.77 -0.26 0.00 0.00 0.00 0.00 53.44 52.41 1buq n ALA 34 Cb 0.83 -0.07 -0.16 0.00 0.00 0.00 0.00 19.45 20.05 1buq n ALA 34 CO 0.00 0.00 0.00 0.95 0.00 0.00 0.00 177.50 178.45 1buq s THR 35 N -1.85 1.43 0.40 0.00 -4.23 0.73 -1.38 115.64 110.74 1buq s THR 35 Ca 0.34 -0.72 0.08 0.00 -1.18 0.00 0.00 61.69 60.20 1buq s THR 35 Cb -0.06 -1.22 -0.05 0.00 1.34 0.00 0.00 72.50 72.51 1buq s THR 35 CO 0.28 0.41 0.16 -0.69 -0.54 0.00 0.00 174.62 174.24 1buq s VAL 36 N -0.02 2.41 -0.26 2.29 1.01 -0.82 -0.15 120.40 124.86 1buq s VAL 36 Ca -0.02 -1.72 -0.01 0.00 0.00 0.00 0.00 61.98 60.22 1buq s VAL 36 Cb -0.11 -2.98 0.14 0.00 0.00 0.00 0.00 36.38 33.43 1buq s VAL 36 CO 0.02 -0.04 0.36 -1.61 0.00 0.00 0.00 175.10 173.83 1buq s GLU 37 N -3.88 0.35 -0.21 2.72 2.02 -1.13 -1.97 118.70 116.60 1buq s GLU 37 Ca 0.40 0.31 -0.31 0.00 0.02 0.00 0.00 54.97 55.39 1buq s GLU 37 Cb 0.03 -0.52 0.15 0.00 0.10 0.00 0.00 34.13 33.89 1buq s GLU 37 CO 0.22 -0.80 1.19 -0.51 0.02 0.00 0.00 175.26 175.39 1buq s ASP 38 N 2.50 -0.17 -0.02 -0.19 1.01 -0.54 -3.40 116.67 115.86 1buq s ASP 38 Ca 0.11 0.13 -0.04 0.00 0.71 0.00 0.00 52.55 53.46 1buq s ASP 38 Cb -0.14 0.16 -0.02 0.00 1.01 0.00 0.00 42.92 43.92 1buq s ASP 38 CO -0.22 -0.21 0.36 1.55 0.21 0.00 0.00 175.17 176.87 1buq h PRO 39 N 2.17 -0.13 -1.07 8.23 0.13 -1.98 -3.37 132.00 135.98 1buq h PRO 39 Ca -0.12 0.01 -0.11 0.00 -0.87 0.00 0.00 66.00 64.92 1buq h PRO 39 Cb 1.17 0.03 -0.19 0.00 0.13 0.00 0.00 31.00 32.14 1buq h PRO 39 CO 0.25 -0.09 -0.48 0.14 -0.23 0.00 0.00 178.00 177.59 1buq s VAL 40 N -2.04 -0.94 0.00 1.56 -7.23 -1.26 -4.76 120.40 105.72 1buq s VAL 40 Ca -0.02 -0.32 0.00 0.00 -1.81 0.00 0.00 61.98 59.83 1buq s VAL 40 Cb 0.00 -0.05 0.00 0.00 0.56 0.00 0.00 36.38 36.89 1buq s VAL 40 CO 0.06 -0.05 0.00 0.61 -0.31 0.00 0.00 175.10 175.41 1buq n GLY 41 N 4.05 0.00 2.02 2.32 0.00 -1.26 -4.98 105.19 107.33 1buq n GLY 41 Ca 0.13 0.00 -0.06 0.00 0.00 0.00 0.00 46.02 46.09 1buq n GLY 41 CO 0.00 0.00 0.00 1.44 0.00 0.00 0.00 173.32 174.76 1buq n SER 42 N 0.00 -2.99 -3.02 1.61 7.64 -1.26 -5.00 113.62 110.60 1buq n SER 42 Ca 0.00 -0.24 -0.20 0.00 1.01 0.00 0.00 58.87 59.44 1buq n SER 42 Cb 0.00 -2.16 -0.03 0.00 -1.01 0.00 0.00 64.21 61.02 1buq n SER 42 CO 0.00 0.00 0.00 -0.62 -3.01 0.00 0.00 175.04 171.41 1buq n GLU 43 N -2.11 1.84 -1.90 1.43 1.02 -1.26 -5.01 120.64 114.65 1buq n GLU 43 Ca -0.06 -3.90 -0.30 0.00 -0.02 0.00 0.00 57.16 52.89 1buq n GLU 43 Cb 0.55 -1.86 0.15 0.00 -0.02 0.00 0.00 31.44 30.26 1buq n GLU 43 CO 0.00 0.00 0.00 -1.25 1.18 0.00 0.00 177.13 177.06 1buq s PRO 44 N -2.89 1.07 -0.29 3.49 0.04 -1.25 -1.46 135.00 133.70 1buq s PRO 44 Ca 0.42 -0.21 0.01 0.00 0.04 0.00 0.00 61.00 61.26 1buq s PRO 44 Cb 0.34 -1.88 0.15 0.00 0.04 0.00 0.00 34.50 33.16 1buq s PRO 44 CO -0.09 -2.15 0.38 1.03 0.04 0.00 0.00 177.00 176.21 1buq s ARG 45 N -5.76 0.39 0.57 4.56 1.81 -0.83 -4.86 118.95 114.82 1buq s ARG 45 Ca 0.70 0.07 -0.03 0.00 -1.72 0.00 0.00 55.73 54.75 1buq s ARG 45 Cb -0.07 -0.39 0.02 0.00 -0.45 0.00 0.00 34.95 34.07 1buq s ARG 45 CO 0.52 -1.03 0.83 0.45 -0.68 0.00 0.00 175.30 175.39 1buq s SER 46 N 2.50 5.45 0.00 0.23 0.15 -1.26 -1.94 113.70 118.83 1buq s SER 46 Ca 0.10 0.40 0.00 0.00 0.70 0.00 0.00 55.95 57.15 1buq s SER 46 Cb -0.13 -1.37 0.00 0.00 -1.71 0.00 0.00 66.02 62.81 1buq s SER 46 CO -0.31 -1.08 0.00 0.61 1.20 0.00 0.00 173.24 173.66 1buq n GLY 47 N -2.46 -1.96 0.23 9.45 0.00 -0.48 -4.09 105.19 105.88 1buq n GLY 47 Ca 0.05 -1.63 -0.21 0.00 0.00 0.00 0.00 46.02 44.23 1buq n GLY 47 CO 0.00 0.00 0.00 2.41 0.00 0.00 0.00 173.32 175.73 1buq n THR 48 N 0.00 1.25 0.28 2.61 -1.04 -1.15 -3.37 114.28 112.86 1buq n THR 48 Ca 0.00 -0.37 0.18 0.00 -2.04 0.00 0.00 64.05 61.81 1buq n THR 48 Cb 0.00 -1.63 0.95 0.00 -1.82 0.00 0.00 70.33 67.83 1buq n THR 48 CO 0.00 0.00 0.00 0.00 -0.64 0.00 0.00 175.07 174.43 1buq h ALA 49 N -0.55 1.49 0.00 2.41 0.00 -1.88 0.19 119.26 120.92 1buq h ALA 49 Ca -0.55 -0.00 -0.17 0.00 0.00 0.00 0.00 54.91 54.18 1buq h ALA 49 Cb 1.59 0.00 -0.03 0.00 0.00 0.00 0.00 17.79 19.36 1buq h ALA 49 CO -0.26 -0.13 -1.07 0.00 0.00 0.00 0.00 179.25 177.79 1buq h ALA 50 N 1.86 0.20 -0.42 0.00 0.00 -1.76 -2.38 119.26 116.76 1buq h ALA 50 Ca 0.03 -1.03 0.04 0.00 0.00 0.00 0.00 54.91 53.95 1buq h ALA 50 Cb 0.23 0.68 -0.04 0.00 0.00 0.00 0.00 17.79 18.66 1buq h ALA 50 CO -0.00 0.65 0.18 0.82 0.00 0.00 0.00 179.25 180.91 1buq h ILE 51 N -1.00 0.93 0.32 0.00 2.04 -1.50 0.10 117.51 118.41 1buq h ILE 51 Ca -0.26 -0.13 -0.02 0.00 1.00 0.00 0.00 64.86 65.45 1buq h ILE 51 Cb 1.10 0.52 0.00 0.00 -0.74 0.00 0.00 36.82 37.71 1buq h ILE 51 CO -0.16 0.07 -0.15 -0.09 0.00 0.00 0.00 178.15 177.82 1buq h ARG 52 N 0.38 -0.41 -1.40 2.37 2.43 -0.82 0.40 114.38 117.32 1buq h ARG 52 Ca 0.19 0.03 0.41 0.00 -0.81 0.00 0.00 59.98 59.79 1buq h ARG 52 Cb 0.13 0.09 -0.06 0.00 -0.42 0.00 0.00 29.97 29.71 1buq h ARG 52 CO -0.15 -0.09 1.01 1.49 -1.51 0.00 0.00 179.97 180.72 1buq h GLU 53 N -0.93 0.00 0.00 0.20 4.81 -1.27 1.66 114.58 119.04 1buq h GLU 53 Ca -0.04 0.00 0.00 0.00 -0.13 0.00 0.00 59.36 59.19 1buq h GLU 53 Cb 0.52 0.00 0.00 0.00 0.63 0.00 0.00 28.75 29.90 1buq h GLU 53 CO 0.07 0.00 0.00 0.34 -0.73 0.00 0.00 179.01 178.69 1buq n PHE 54 N -4.10 0.00 -0.25 0.92 -0.00 0.35 -2.10 117.46 112.28 1buq n PHE 54 Ca 0.31 0.00 0.33 0.00 -0.00 0.00 0.00 57.45 58.08 1buq n PHE 54 Cb 1.46 -0.39 0.70 0.00 -0.00 0.00 0.00 39.48 41.25 1buq n PHE 54 CO 0.00 0.00 0.00 0.74 -0.00 0.00 0.00 176.76 177.50 1buq h PHE 55 N 0.00 0.00 0.02 -5.13 0.04 0.40 0.48 116.94 112.75 1buq h PHE 55 Ca 0.00 0.00 -0.00 0.00 2.80 0.00 0.00 57.97 60.77 1buq h PHE 55 Cb 0.00 0.00 0.00 0.00 2.20 0.00 0.00 35.95 38.15 1buq h PHE 55 CO 0.00 0.00 -0.01 0.00 -0.60 0.00 0.00 178.31 177.70 1buq h ALA 56 N 1.21 -0.03 -0.70 2.45 0.00 0.23 -2.51 119.26 119.91 1buq h ALA 56 Ca 0.51 -0.35 0.12 0.00 0.00 0.00 0.00 54.91 55.18 1buq h ALA 56 Cb 2.30 0.01 -0.05 0.00 0.00 0.00 0.00 17.79 20.06 1buq h ALA 56 CO -0.01 -0.14 0.47 -0.97 0.00 0.00 0.00 179.25 178.60 1buq h ASN 57 N -0.78 0.44 -0.39 0.00 -0.73 0.40 0.33 115.58 114.85 1buq h ASN 57 Ca -0.00 0.02 -0.07 0.00 1.87 0.00 0.00 56.30 58.12 1buq h ASN 57 Cb 0.71 -0.07 -0.02 0.00 0.27 0.00 0.00 38.32 39.21 1buq h ASN 57 CO 0.00 0.25 0.02 -1.28 -0.37 0.00 0.00 177.43 176.05 1buq h SER 58 N 0.48 0.72 0.91 1.15 0.87 -0.79 -1.38 113.55 115.52 1buq h SER 58 Ca 0.33 -0.16 0.00 0.00 -1.23 0.00 0.00 61.79 60.73 1buq h SER 58 Cb 0.64 -0.19 0.00 0.00 -0.44 0.00 0.00 62.40 62.41 1buq h SER 58 CO -0.11 0.78 0.00 0.25 -0.53 0.00 0.00 176.83 177.22 1buq h LEU 59 N 0.71 0.00 -2.15 2.23 5.85 0.10 -2.77 115.31 119.29 1buq h LEU 59 Ca 0.14 0.00 0.07 0.00 0.84 0.00 0.00 57.88 58.94 1buq h LEU 59 Cb 0.41 0.00 -0.01 0.00 0.37 0.00 0.00 40.66 41.43 1buq h LEU 59 CO 0.02 0.00 0.28 0.11 -0.34 0.00 0.00 178.44 178.50 1buq h LYS 60 N 0.00 0.00 -5.54 1.25 1.57 -0.56 -3.38 116.57 109.91 1buq h LYS 60 Ca 0.00 0.00 -0.60 0.00 -1.87 0.00 0.00 60.65 58.18 1buq h LYS 60 Cb 0.46 0.00 -0.11 0.00 0.08 0.00 0.00 32.23 32.66 1buq h LYS 60 CO 0.00 0.00 0.12 -1.17 -0.57 0.00 0.00 179.45 177.83 1buq s LEU 61 N -7.51 4.09 -0.58 2.94 0.20 -1.05 -5.00 118.68 111.77 1buq s LEU 61 Ca -0.05 0.73 -0.27 0.00 0.69 0.00 0.00 54.13 55.23 1buq s LEU 61 Cb 0.15 -2.84 0.00 0.00 -0.43 0.00 0.00 46.19 43.07 1buq s LEU 61 CO 0.54 -0.32 1.57 -2.16 -0.29 0.00 0.00 176.35 175.69 1buq s PRO 62 N 2.25 3.08 0.32 0.98 0.04 -1.26 -4.96 135.00 135.45 1buq s PRO 62 Ca 0.26 0.49 0.06 0.00 0.04 0.00 0.00 61.00 61.85 1buq s PRO 62 Cb -0.16 -4.22 -0.02 0.00 0.04 0.00 0.00 34.50 30.14 1buq s PRO 62 CO 0.09 -2.21 0.20 1.28 0.04 0.00 0.00 177.00 176.40 1buq n LEU 63 N 10.61 0.00 -4.25 -3.56 4.32 -1.26 -3.94 117.00 118.92 1buq n LEU 63 Ca 0.14 -2.79 -0.33 0.00 -0.02 0.00 0.00 56.01 53.02 1buq n LEU 63 Cb 0.50 1.25 -0.16 0.00 -1.62 0.00 0.00 43.42 43.39 1buq n LEU 63 CO 0.71 -0.45 -0.51 0.00 -1.22 0.00 0.00 177.39 175.92 1buq s ALA 64 N -3.11 2.37 -0.23 -1.18 0.00 -0.81 -4.84 121.76 113.95 1buq s ALA 64 Ca 0.28 -1.01 -0.01 0.00 0.00 0.00 0.00 51.96 51.22 1buq s ALA 64 Cb 0.01 -1.05 0.03 0.00 0.00 0.00 0.00 23.12 22.11 1buq s ALA 64 CO 0.20 0.10 -0.09 0.08 0.00 0.00 0.00 175.76 176.05 1buq s VAL 65 N 0.61 2.67 -0.33 0.00 1.01 -1.26 -2.28 120.40 120.83 1buq s VAL 65 Ca -0.10 -1.04 0.02 0.00 0.00 0.00 0.00 61.98 60.86 1buq s VAL 65 Cb -0.16 -2.33 0.15 0.00 0.00 0.00 0.00 36.38 34.05 1buq s VAL 65 CO 0.03 0.26 0.39 -0.70 0.00 0.00 0.00 175.10 175.07 1buq s GLU 66 N 1.30 0.51 1.02 2.72 2.12 -1.25 -4.65 118.70 120.46 1buq s GLU 66 Ca 0.01 -0.32 -0.22 0.00 0.36 0.00 0.00 54.97 54.79 1buq s GLU 66 Cb -0.16 -0.50 -0.12 0.00 0.26 0.00 0.00 34.13 33.61 1buq s GLU 66 CO -0.06 -1.11 -0.97 1.28 -0.54 0.00 0.00 175.26 173.86 1buq n LEU 67 N 4.87 -3.51 0.00 2.70 4.77 -1.26 -4.51 117.00 120.06 1buq n LEU 67 Ca 0.05 0.05 0.00 0.00 -0.03 0.00 0.00 56.01 56.08 1buq n LEU 67 Cb 0.48 -0.69 0.00 0.00 -2.33 0.00 0.00 43.42 40.87 1buq n LEU 67 CO 0.03 -3.63 0.00 1.07 -1.33 0.00 0.00 177.39 173.53 1buq n THR 68 N -3.39 0.00 -0.05 -5.08 5.66 -1.26 -4.96 114.28 105.20 1buq n THR 68 Ca -0.01 0.00 0.00 0.00 -3.05 0.00 0.00 64.05 60.99 1buq n THR 68 Cb 0.67 0.00 0.00 0.00 -1.55 0.00 0.00 70.33 69.45 1buq n THR 68 CO 0.00 0.00 0.00 0.00 -3.05 0.00 0.00 175.07 172.02 1buq n GLN 69 N -1.49 3.42 -4.68 1.09 10.64 -1.26 -5.04 117.38 120.05 1buq n GLN 69 Ca 0.00 0.00 -0.33 0.00 -1.83 0.00 0.00 57.00 54.84 1buq n GLN 69 Cb 0.00 0.00 -0.14 0.00 -0.86 0.00 0.00 30.24 29.24 1buq n GLN 69 CO 0.00 0.00 0.00 -2.00 -1.83 0.00 0.00 177.06 173.23 1buq s GLU 70 N 0.39 3.44 0.62 2.61 2.12 -1.26 -5.10 118.70 121.51 1buq s GLU 70 Ca 0.00 -0.65 -0.17 0.00 0.36 0.00 0.00 54.97 54.50 1buq s GLU 70 Cb 0.00 -2.69 -0.02 0.00 0.26 0.00 0.00 34.13 31.67 1buq s GLU 70 CO 0.00 0.20 1.15 0.08 -0.54 0.00 0.00 175.26 176.15 1buq s VAL 71 N 0.39 2.98 -0.08 3.70 1.01 -1.26 -4.77 120.40 122.36 1buq s VAL 71 Ca -0.09 0.54 0.02 0.00 0.00 0.00 0.00 61.98 62.45 1buq s VAL 71 Cb -0.16 -3.12 -0.02 0.00 0.00 0.00 0.00 36.38 33.08 1buq s VAL 71 CO 0.05 -0.20 -0.15 -0.13 0.00 0.00 0.00 175.10 174.67 1buq s ARG 72 N -3.65 2.89 -0.22 2.72 0.52 0.45 -4.97 118.95 116.68 1buq s ARG 72 Ca 0.72 -0.71 -0.04 0.00 -0.52 0.00 0.00 55.73 55.18 1buq s ARG 72 Cb -0.25 -2.47 0.11 0.00 0.52 0.00 0.00 34.95 32.87 1buq s ARG 72 CO 0.35 0.43 0.35 0.00 0.02 0.00 0.00 175.30 176.45 1buq s ALA 73 N -0.22 -0.91 0.13 2.13 0.00 -1.26 0.17 121.76 121.79 1buq s ALA 73 Ca 0.00 0.91 0.05 0.00 0.00 0.00 0.00 51.96 52.93 1buq s ALA 73 Cb -0.13 -1.48 -0.04 0.00 0.00 0.00 0.00 23.12 21.47 1buq s ALA 73 CO 0.03 -1.09 -0.13 0.14 0.00 0.00 0.00 175.76 174.71 1buq s VAL 74 N 2.51 1.27 0.00 0.00 -7.23 -1.05 -4.70 120.40 111.20 1buq s VAL 74 Ca 0.08 -1.77 0.00 0.00 -1.81 0.00 0.00 61.98 58.48 1buq s VAL 74 Cb -0.14 -1.57 0.00 0.00 0.56 0.00 0.00 36.38 35.22 1buq s VAL 74 CO -0.14 -0.49 0.00 0.00 -0.31 0.00 0.00 175.10 174.16 1buq n ALA 75 N 0.40 0.00 1.59 1.32 0.00 -1.26 -1.09 120.51 121.47 1buq n ALA 75 Ca -0.14 0.00 0.15 0.00 0.00 0.00 0.00 53.44 53.44 1buq n ALA 75 Cb 0.58 0.00 0.74 0.00 0.00 0.00 0.00 19.45 20.76 1buq n ALA 75 CO 0.00 0.00 0.00 0.09 0.00 0.00 0.00 177.50 177.59 1buq n ASN 76 N -3.21 0.31 -0.71 0.00 3.02 -1.26 -4.83 115.26 108.58 1buq n ASN 76 Ca 0.00 -0.67 0.00 0.00 -0.03 0.00 0.00 54.58 53.88 1buq n ASN 76 Cb 0.00 -0.10 0.00 0.00 -0.61 0.00 0.00 39.78 39.07 1buq n ASN 76 CO 0.00 0.00 0.00 -0.62 -2.62 0.00 0.00 177.26 174.02 1buq n GLU 77 N -0.95 2.53 0.00 3.52 1.02 -0.25 0.19 120.64 126.70 1buq n GLU 77 Ca 0.18 0.00 0.00 0.00 -0.02 0.00 0.00 57.16 57.32 1buq n GLU 77 Cb 0.23 0.00 0.00 0.00 -0.02 0.00 0.00 31.44 31.65 1buq n GLU 77 CO 0.00 0.00 0.00 0.00 1.18 0.00 0.00 177.13 178.31 1buq n ALA 78 N -3.00 0.00 -3.26 0.62 0.00 0.11 -2.52 120.51 112.45 1buq n ALA 78 Ca 0.00 0.00 -0.13 0.00 0.00 0.00 0.00 53.44 53.31 1buq n ALA 78 Cb 0.00 0.00 -0.10 0.00 0.00 0.00 0.00 19.45 19.35 1buq n ALA 78 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.50 177.50 1buq s ALA 79 N -2.00 -0.92 0.23 0.00 0.00 0.44 0.20 121.76 119.72 1buq s ALA 79 Ca 0.00 1.04 -0.12 0.00 0.00 0.00 0.00 51.96 52.89 1buq s ALA 79 Cb 0.00 -0.60 -0.01 0.00 0.00 0.00 0.00 23.12 22.51 1buq s ALA 79 CO 0.00 -0.18 0.43 -0.59 0.00 0.00 0.00 175.76 175.43 1buq s PHE 80 N 0.19 0.41 0.19 0.00 -0.12 0.11 0.17 117.98 118.92 1buq s PHE 80 Ca -0.00 -0.76 0.03 0.00 -0.05 0.00 0.00 56.93 56.15 1buq s PHE 80 Cb -0.03 0.11 -0.01 0.00 -0.63 0.00 0.00 43.02 42.46 1buq s PHE 80 CO 0.01 -0.93 0.18 0.00 -0.05 0.00 0.00 175.22 174.42 1buq n ALA 81 N -0.35 0.27 0.00 1.99 0.00 -1.26 0.21 120.51 121.37 1buq n ALA 81 Ca -0.02 -1.04 0.00 0.00 0.00 0.00 0.00 53.44 52.38 1buq n ALA 81 Cb 0.62 0.84 0.00 0.00 0.00 0.00 0.00 19.45 20.91 1buq n ALA 81 CO 0.00 0.00 0.00 1.97 0.00 0.00 0.00 177.50 179.47 1buq n PHE 82 N -0.34 0.00 -4.04 0.00 -1.74 -1.14 -4.68 117.46 105.52 1buq n PHE 82 Ca 0.03 0.00 -0.11 0.00 -0.56 0.00 0.00 57.45 56.82 1buq n PHE 82 Cb 0.33 0.00 -0.11 0.00 1.52 0.00 0.00 39.48 41.22 1buq n PHE 82 CO 0.00 0.00 0.00 0.95 -0.56 0.00 0.00 176.76 177.15 1buq s THR 83 N -3.08 0.36 -0.13 1.97 -4.23 -1.26 -3.78 115.64 105.49 1buq s THR 83 Ca 0.00 -1.16 0.02 0.00 -1.18 0.00 0.00 61.69 59.37 1buq s THR 83 Cb 0.00 -0.65 0.01 0.00 1.34 0.00 0.00 72.50 73.20 1buq s THR 83 CO 0.00 -0.53 -0.19 -0.69 -0.54 0.00 0.00 174.62 172.67 1buq s VAL 84 N -1.84 1.83 -0.54 2.29 1.01 0.37 -3.97 120.40 119.54 1buq s VAL 84 Ca -0.09 -0.84 -0.01 0.00 0.00 0.00 0.00 61.98 61.05 1buq s VAL 84 Cb -0.07 -1.64 0.14 0.00 0.00 0.00 0.00 36.38 34.81 1buq s VAL 84 CO -0.02 0.51 0.33 -0.94 0.00 0.00 0.00 175.10 174.98 1buq s SER 85 N 0.96 5.02 0.52 3.32 1.04 -0.96 0.14 113.70 123.74 1buq s SER 85 Ca -0.05 -2.69 0.03 0.00 0.48 0.00 0.00 55.95 53.72 1buq s SER 85 Cb -0.15 -1.79 0.01 0.00 0.10 0.00 0.00 66.02 64.19 1buq s SER 85 CO -0.03 -0.37 0.18 0.72 0.98 0.00 0.00 173.24 174.71 1buq s PHE 86 N 0.18 1.81 0.37 5.02 -0.71 -0.80 -1.93 117.98 121.91 1buq s PHE 86 Ca 0.15 -0.89 0.08 0.00 -1.04 0.00 0.00 56.93 55.23 1buq s PHE 86 Cb -0.22 -1.76 -0.03 0.00 -1.21 0.00 0.00 43.02 39.81 1buq s PHE 86 CO -0.03 -0.06 0.30 -2.00 -1.34 0.00 0.00 175.22 172.09 1buq s GLU 87 N -4.04 2.60 0.00 1.99 2.12 -1.25 -2.20 118.70 117.91 1buq s GLU 87 Ca 0.19 -1.43 0.00 0.00 0.36 0.00 0.00 54.97 54.10 1buq s GLU 87 Cb 0.00 -2.39 0.00 0.00 0.26 0.00 0.00 34.13 32.01 1buq s GLU 87 CO 0.12 -0.01 0.00 0.34 -0.54 0.00 0.00 175.26 175.17 1buq n PHE 88 N -1.40 -0.06 0.50 5.30 -0.00 0.10 -4.70 117.46 117.20 1buq n PHE 88 Ca -0.00 0.00 0.06 0.00 -0.00 0.00 0.00 57.45 57.51 1buq n PHE 88 Cb 0.61 0.00 0.28 0.00 -0.00 0.00 0.00 39.48 40.37 1buq n PHE 88 CO 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 176.76 176.76 1buq n GLN 89 N -0.02 0.10 0.00 -4.13 10.64 -1.26 -4.45 117.38 118.26 1buq n GLN 89 Ca 0.00 0.22 0.00 0.00 -1.83 0.00 0.00 57.00 55.39 1buq n GLN 89 Cb 0.00 -1.50 0.00 0.00 -0.86 0.00 0.00 30.24 27.88 1buq n GLN 89 CO 0.00 0.00 0.00 0.41 -1.83 0.00 0.00 177.06 175.64 1buq n GLY 90 N -0.29 0.14 2.77 2.61 0.00 -1.26 -5.15 105.19 104.02 1buq n GLY 90 Ca 0.04 -0.08 -0.15 0.00 0.00 0.00 0.00 46.02 45.83 1buq n GLY 90 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 1buq n ARG 91 N -1.04 0.37 -4.64 1.61 1.74 -1.26 -5.10 116.66 108.33 1buq n ARG 91 Ca 0.00 -2.06 -0.33 0.00 -0.77 0.00 0.00 57.85 54.69 1buq n ARG 91 Cb 0.00 -0.34 -0.15 0.00 -1.02 0.00 0.00 32.46 30.95 1buq n ARG 91 CO 0.00 0.00 0.00 -1.59 -1.52 0.00 0.00 177.63 174.52 1buq s LYS 92 N -4.13 3.27 0.01 5.56 0.00 -1.26 0.03 119.74 123.22 1buq s LYS 92 Ca 0.46 -0.73 0.08 0.00 0.00 0.00 0.00 55.97 55.77 1buq s LYS 92 Cb -0.03 -2.62 -0.03 0.00 0.00 0.00 0.00 37.83 35.15 1buq s LYS 92 CO 0.30 0.09 -0.23 0.95 0.00 0.00 0.00 175.35 176.46 1buq s THR 93 N 0.64 2.39 0.48 3.79 -4.23 -0.93 -4.51 115.64 113.27 1buq s THR 93 Ca -0.08 -1.16 0.04 0.00 -1.18 0.00 0.00 61.69 59.31 1buq s THR 93 Cb -0.16 -1.92 -0.02 0.00 1.34 0.00 0.00 72.50 71.74 1buq s THR 93 CO 0.03 0.46 0.14 -0.69 -0.54 0.00 0.00 174.62 174.01 1buq s VAL 94 N -0.76 1.68 -0.04 2.29 1.01 -0.69 -1.91 120.40 121.97 1buq s VAL 94 Ca 0.12 -1.81 -0.07 0.00 0.00 0.00 0.00 61.98 60.22 1buq s VAL 94 Cb -0.10 -2.48 0.01 0.00 0.00 0.00 0.00 36.38 33.81 1buq s VAL 94 CO 0.02 0.00 0.18 -0.69 0.00 0.00 0.00 175.10 174.61 1buq s VAL 95 N -2.76 0.03 -0.48 2.92 1.01 0.38 -0.58 120.40 120.92 1buq s VAL 95 Ca 0.25 -0.28 0.07 0.00 0.00 0.00 0.00 61.98 62.02 1buq s VAL 95 Cb 0.02 -0.35 0.24 0.00 0.00 0.00 0.00 36.38 36.29 1buq s VAL 95 CO 0.14 -0.15 0.57 0.00 0.00 0.00 0.00 175.10 175.66 1buq n ALA 96 N 2.33 3.01 -2.68 5.51 0.00 0.34 0.14 120.51 129.16 1buq n ALA 96 Ca -0.17 -3.83 -0.15 0.00 0.00 0.00 0.00 53.44 49.29 1buq n ALA 96 Cb 0.57 -0.84 0.06 0.00 0.00 0.00 0.00 19.45 19.25 1buq n ALA 96 CO 0.00 0.00 0.00 -0.35 0.00 0.00 0.00 177.50 177.15 1buq n PRO 97 N 1.43 0.37 -4.03 0.00 -0.04 -1.25 -4.70 135.00 126.78 1buq n PRO 97 Ca 0.25 -1.83 -0.14 0.00 -0.04 0.00 0.00 63.50 61.73 1buq n PRO 97 Cb 0.48 -0.32 -0.14 0.00 -0.04 0.00 0.00 33.50 33.47 1buq n PRO 97 CO 0.00 0.00 0.00 0.42 -0.04 0.00 0.00 175.50 175.88 1buq s ILE 98 N -1.66 0.24 0.31 0.52 1.09 0.83 -2.87 121.20 119.65 1buq s ILE 98 Ca 0.41 -0.12 0.09 0.00 -1.10 0.00 0.00 60.65 59.93 1buq s ILE 98 Cb -0.03 -0.21 -0.04 0.00 -1.06 0.00 0.00 42.46 41.12 1buq s ILE 98 CO 0.27 0.07 0.09 -0.62 -0.10 0.00 0.00 174.94 174.65 1buq s ASP 99 N -0.03 4.65 0.49 3.58 2.15 0.58 0.11 116.67 128.21 1buq s ASP 99 Ca 0.01 -0.72 0.04 0.00 0.43 0.00 0.00 52.55 52.31 1buq s ASP 99 Cb -0.02 -0.79 -0.01 0.00 -0.30 0.00 0.00 42.92 41.80 1buq s ASP 99 CO -0.00 -0.18 0.14 -2.28 -0.17 0.00 0.00 175.17 172.67 1buq s HIS 100 N -2.38 1.98 -0.10 -5.34 2.46 0.52 0.06 115.29 112.49 1buq s HIS 100 Ca 0.35 -0.84 -0.13 0.00 0.47 0.00 0.00 55.06 54.91 1buq s HIS 100 Cb -0.04 -1.76 0.03 0.00 -0.13 0.00 0.00 32.58 30.68 1buq s HIS 100 CO 0.22 0.06 0.35 -0.06 -2.47 0.00 0.00 174.74 172.84 1buq s PHE 101 N -2.79 -0.34 -0.22 3.88 0.08 0.55 -3.23 117.98 115.91 1buq s PHE 101 Ca 0.21 0.78 -0.03 0.00 0.12 0.00 0.00 56.93 58.02 1buq s PHE 101 Cb 0.02 0.13 0.07 0.00 -0.57 0.00 0.00 43.02 42.66 1buq s PHE 101 CO 0.12 -0.24 0.06 0.50 -0.10 0.00 0.00 175.22 175.56 1buq s ARG 102 N -0.21 0.52 0.57 0.44 3.52 0.50 0.05 118.95 124.34 1buq s ARG 102 Ca -0.04 -0.47 0.07 0.00 -0.13 0.00 0.00 55.73 55.17 1buq s ARG 102 Cb -0.03 -1.95 0.07 0.00 -1.56 0.00 0.00 34.95 31.47 1buq s ARG 102 CO 0.02 -0.73 0.60 -0.06 -0.81 0.00 0.00 175.30 174.31 1buq s PHE 103 N 1.90 1.39 0.00 5.12 0.08 0.50 -0.00 117.98 126.96 1buq s PHE 103 Ca 0.02 -0.82 0.00 0.00 0.12 0.00 0.00 56.93 56.25 1buq s PHE 103 Cb -0.17 -2.03 0.00 0.00 -0.57 0.00 0.00 43.02 40.25 1buq s PHE 103 CO -0.13 -0.85 0.30 0.27 -0.10 0.00 0.00 175.22 174.71 1buq n ASN 104 N -2.02 0.60 0.00 1.36 0.23 -1.26 -4.58 115.26 109.59 1buq n ASN 104 Ca 0.06 -0.95 0.00 0.00 -0.53 0.00 0.00 54.58 53.16 1buq n ASN 104 Cb 0.63 0.04 0.00 0.00 -2.08 0.00 0.00 39.78 38.38 1buq n ASN 104 CO 0.00 0.00 0.00 0.61 -0.93 0.00 0.00 177.26 176.94 1buq n GLY 105 N 0.04 -2.13 0.00 4.83 0.00 -1.26 -5.04 105.19 101.63 1buq n GLY 105 Ca 0.00 0.76 0.00 0.00 0.00 0.00 0.00 46.02 46.78 1buq n GLY 105 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1buq n ALA 106 N -2.42 0.00 0.00 4.61 0.00 -1.26 -4.94 120.51 116.49 1buq n ALA 106 Ca 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53.44 53.44 1buq n ALA 106 Cb 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19.45 19.45 1buq n ALA 106 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.50 177.91 1buq n GLY 107 N 0.00 0.00 0.00 0.00 0.00 -1.26 -4.95 105.19 98.98 1buq n GLY 107 Ca 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46.02 46.02 1buq n GLY 107 CO 0.00 0.00 0.00 0.28 0.00 0.00 0.00 173.32 173.60 1buq n LYS 108 N -1.93 0.00 -4.34 1.61 5.02 -1.26 -5.09 118.16 112.17 1buq n LYS 108 Ca 0.00 0.00 -0.24 0.00 -2.02 0.00 0.00 58.31 56.05 1buq n LYS 108 Cb 0.31 0.00 -0.08 0.00 -0.02 0.00 0.00 35.03 35.24 1buq n LYS 108 CO 0.00 0.00 0.00 0.08 -0.52 0.00 0.00 177.40 176.96 1buq s VAL 109 N -1.99 3.14 0.10 -0.18 1.01 0.13 -4.55 120.40 118.06 1buq s VAL 109 Ca 0.00 -1.99 0.00 0.00 0.00 0.00 0.00 61.98 59.99 1buq s VAL 109 Cb 0.00 -2.65 0.00 0.00 0.00 0.00 0.00 36.38 33.73 1buq s VAL 109 CO 0.00 -0.33 0.00 1.33 0.00 0.00 0.00 175.10 176.10 1buq n VAL 110 N -0.63 0.19 -4.31 2.92 0.24 -0.95 0.17 118.33 115.96 1buq n VAL 110 Ca -0.07 0.06 -0.19 0.00 -2.04 0.00 0.00 64.34 62.10 1buq n VAL 110 Cb 0.59 -0.88 -0.11 0.00 -1.47 0.00 0.00 33.84 31.96 1buq n VAL 110 CO 0.00 0.00 0.00 -0.44 -2.14 0.00 0.00 176.83 174.25 1buq s SER 111 N -5.16 2.40 -0.07 -1.34 0.01 1.00 0.26 113.70 110.80 1buq s SER 111 Ca 0.00 -0.91 -0.21 0.00 1.31 0.00 0.00 55.95 56.15 1buq s SER 111 Cb 0.00 -0.12 0.04 0.00 0.21 0.00 0.00 66.02 66.16 1buq s SER 111 CO 0.00 -0.13 0.48 -0.32 0.41 0.00 0.00 173.24 173.68 1buq s MET 112 N -3.09 0.77 0.43 12.44 0.00 0.78 0.19 119.30 130.81 1buq s MET 112 Ca 0.16 0.19 0.04 0.00 0.00 0.00 0.00 55.69 56.08 1buq s MET 112 Cb -0.03 0.36 -0.04 0.00 0.00 0.00 0.00 34.83 35.11 1buq s MET 112 CO 0.05 -0.20 0.04 0.50 0.00 0.00 0.00 175.02 175.41 1buq s ARG 113 N -0.85 1.97 -0.02 4.11 3.52 -1.20 -2.82 118.95 123.68 1buq s ARG 113 Ca -0.09 -2.18 -0.12 0.00 -0.13 0.00 0.00 55.73 53.21 1buq s ARG 113 Cb -0.03 -1.27 0.02 0.00 -1.56 0.00 0.00 34.95 32.10 1buq s ARG 113 CO 0.05 -0.26 0.25 0.00 -0.81 0.00 0.00 175.30 174.54 1buq s ALA 114 N -2.97 -0.63 -0.02 6.12 0.00 -1.22 0.19 121.76 123.24 1buq s ALA 114 Ca 0.24 0.21 -0.04 0.00 0.00 0.00 0.00 51.96 52.37 1buq s ALA 114 Cb 0.06 0.04 0.00 0.00 0.00 0.00 0.00 23.12 23.22 1buq s ALA 114 CO 0.12 -0.23 0.10 -1.17 0.00 0.00 0.00 175.76 174.57 1buq s LEU 115 N -1.22 1.66 0.00 0.00 0.20 0.31 -4.85 118.68 114.77 1buq s LEU 115 Ca -0.13 0.02 0.00 0.00 0.69 0.00 0.00 54.13 54.71 1buq s LEU 115 Cb -0.06 0.41 0.00 0.00 -0.43 0.00 0.00 46.19 46.11 1buq s LEU 115 CO 0.03 -0.15 0.00 2.22 -0.29 0.00 0.00 176.35 178.16 1buq n PHE 116 N 2.45 0.00 -1.13 5.38 -1.74 -1.26 -0.12 117.46 121.04 1buq n PHE 116 Ca -0.16 0.00 0.00 0.00 -0.56 0.00 0.00 57.45 56.73 1buq n PHE 116 Cb 0.58 0.00 0.00 0.00 1.52 0.00 0.00 39.48 41.58 1buq n PHE 116 CO 0.00 0.00 0.00 0.41 -0.56 0.00 0.00 176.76 176.61 1buq n GLY 117 N 0.00 -2.00 0.00 4.97 0.00 -1.26 -4.91 105.19 101.99 1buq n GLY 117 Ca 0.00 -1.17 0.07 0.00 0.00 0.00 0.00 46.02 44.92 1buq n GLY 117 CO 0.00 0.00 0.00 -2.21 0.00 0.00 0.00 173.32 171.11 1buq n GLU 118 N -0.45 0.19 -0.02 1.61 2.13 -1.26 -1.92 120.64 120.92 1buq n GLU 118 Ca 0.00 0.16 -0.07 0.00 0.66 0.00 0.00 57.16 57.91 1buq n GLU 118 Cb 0.00 -1.50 -0.13 0.00 0.27 0.00 0.00 31.44 30.08 1buq n GLU 118 CO 0.00 0.00 0.00 1.17 -0.41 0.00 0.00 177.13 177.89 1buq n LYS 119 N -1.30 0.64 -0.23 5.31 4.81 -1.26 -3.80 118.16 122.33 1buq n LYS 119 Ca 0.06 0.25 0.05 0.00 -0.87 0.00 0.00 58.31 57.80 1buq n LYS 119 Cb 0.12 -1.76 0.15 0.00 0.02 0.00 0.00 35.03 33.56 1buq n LYS 119 CO 0.00 0.00 0.00 0.09 1.17 0.00 0.00 177.40 178.66 1buq n ASN 120 N -2.98 2.10 -2.00 3.14 3.02 -0.81 -4.87 115.26 112.87 1buq n ASN 120 Ca -0.17 -2.10 0.00 0.00 -0.03 0.00 0.00 54.58 52.27 1buq n ASN 120 Cb 1.03 -0.31 0.00 0.00 -0.61 0.00 0.00 39.78 39.89 1buq n ASN 120 CO 0.00 0.00 0.00 -0.38 -2.62 0.00 0.00 177.26 174.26 1buq n ILE 121 N 0.42 0.00 -3.31 2.41 2.08 -1.20 0.13 119.36 119.87 1buq n ILE 121 Ca 0.11 0.00 -0.10 0.00 0.56 0.00 0.00 62.75 63.32 1buq n ILE 121 Cb 0.38 -1.51 -0.06 0.00 -0.75 0.00 0.00 39.64 37.70 1buq n ILE 121 CO 0.00 0.00 0.00 -2.28 0.56 0.00 0.00 176.55 174.83 1buq s HIS 122 N -0.00 -0.95 -0.07 1.39 2.46 0.25 -4.54 115.29 113.83 1buq s HIS 122 Ca 0.00 0.25 0.04 0.00 0.47 0.00 0.00 55.06 55.82 1buq s HIS 122 Cb 0.00 -0.19 -0.02 0.00 -0.13 0.00 0.00 32.58 32.24 1buq s HIS 122 CO 0.00 -0.98 -0.20 0.00 -2.47 0.00 0.00 174.74 171.09 1buq s ALA 123 N 2.50 2.40 0.00 1.58 0.00 -1.26 -1.70 121.76 125.28 1buq s ALA 123 Ca 0.10 -1.00 0.00 0.00 0.00 0.00 0.00 51.96 51.06 1buq s ALA 123 Cb -0.12 -0.86 0.00 0.00 0.00 0.00 0.00 23.12 22.13 1buq s ALA 123 CO -0.30 0.43 0.00 0.41 0.00 0.00 0.00 175.76 176.30 1buq n GLY 124 N 2.86 -0.09 0.88 0.00 0.00 -1.26 -5.06 105.19 102.52 1buq n GLY 124 Ca -0.17 -0.93 0.11 0.00 0.00 0.00 0.00 46.02 45.02 1buq n GLY 124 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32