#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1buq n ASN 2 N 0.00 -4.13 -4.58 7.83 6.94 -1.26 -4.81 115.26 115.25 1buq n ASN 2 Ca 0.00 -1.27 -0.43 0.00 -0.02 0.00 0.00 54.58 52.86 1buq n ASN 2 Cb 0.00 -1.57 -0.03 0.00 -2.36 0.00 0.00 39.78 35.82 1buq n ASN 2 CO 0.00 0.00 0.00 -0.89 -1.03 0.00 0.00 177.26 175.34 1buq s THR 3 N -3.48 4.41 -1.65 5.53 2.01 -1.26 -4.86 115.64 116.33 1buq s THR 3 Ca 0.44 0.91 0.17 0.00 0.31 0.00 0.00 61.69 63.53 1buq s THR 3 Cb -0.25 -4.48 0.38 0.00 0.01 0.00 0.00 72.50 68.17 1buq s THR 3 CO 0.96 -0.86 1.49 -0.81 -0.69 0.00 0.00 174.62 174.72 1buq n PRO 4 N 7.32 0.37 -0.29 4.92 -0.04 -1.26 -3.12 135.00 142.91 1buq n PRO 4 Ca 0.08 0.08 -0.03 0.00 -0.04 0.00 0.00 63.50 63.58 1buq n PRO 4 Cb 0.49 -1.50 0.12 0.00 -0.04 0.00 0.00 33.50 32.57 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 1.16 0.10 0.54 4.81 -1.99 0.93 114.58 120.13 1buq h GLU 5 Ca 0.00 -0.15 -0.28 0.00 -0.13 0.00 0.00 59.36 58.80 1buq h GLU 5 Cb 0.10 -0.22 -0.01 0.00 0.63 0.00 0.00 28.75 29.25 1buq h GLU 5 CO 0.00 0.87 -1.45 1.25 -0.73 0.00 0.00 179.01 178.94 1buq h HIS 6 N 1.16 0.39 -0.72 0.92 2.76 -1.97 -3.24 115.15 114.45 1buq h HIS 6 Ca 0.29 -0.29 0.08 0.00 -2.20 0.00 0.00 60.37 58.25 1buq h HIS 6 Cb 0.07 -0.02 -0.05 0.00 1.55 0.00 0.00 27.41 28.97 1buq h HIS 6 CO 0.01 1.57 0.47 0.52 -1.30 0.00 0.00 177.93 179.20 1buq h MET 7 N -0.34 0.66 -0.49 5.26 2.86 -1.63 -0.65 114.93 120.60 1buq h MET 7 Ca -0.32 -0.04 -0.12 0.00 -2.06 0.00 0.00 59.70 57.16 1buq h MET 7 Cb 1.74 -0.15 -0.02 0.00 0.06 0.00 0.00 31.60 33.23 1buq h MET 7 CO 0.03 0.44 -0.15 1.15 1.06 0.00 0.00 176.91 179.44 1buq h THR 8 N 0.68 1.27 -0.79 2.22 2.02 -0.93 -2.75 112.91 114.63 1buq h THR 8 Ca 0.32 -1.29 0.15 0.00 0.77 0.00 0.00 66.41 66.35 1buq h THR 8 Cb 0.36 1.04 -0.10 0.00 -1.74 0.00 0.00 68.15 67.72 1buq h THR 8 CO -0.11 0.45 0.35 0.00 0.37 0.00 0.00 175.52 176.58 1buq h ALA 9 N 0.98 1.15 -0.16 6.16 0.00 -1.14 1.44 119.26 127.69 1buq h ALA 9 Ca 0.12 0.10 0.05 0.00 0.00 0.00 0.00 54.91 55.19 1buq h ALA 9 Cb 0.70 0.05 -0.01 0.00 0.00 0.00 0.00 17.79 18.54 1buq h ALA 9 CO 0.05 -0.17 0.34 0.28 0.00 0.00 0.00 179.25 179.75 1buq h VAL 10 N 0.51 0.18 0.11 0.00 2.07 -1.32 0.74 116.25 118.54 1buq h VAL 10 Ca 0.43 0.00 -0.35 0.00 0.82 0.00 0.00 66.70 67.61 1buq h VAL 10 Cb 0.65 0.70 -0.02 0.00 -1.52 0.00 0.00 31.29 31.10 1buq h VAL 10 CO -0.39 0.00 -1.90 0.52 0.02 0.00 0.00 177.57 175.82 1buq n VAL 11 N -3.29 1.76 0.00 2.57 0.31 0.48 -3.01 118.33 117.14 1buq n VAL 11 Ca 0.01 -0.57 0.00 0.00 -0.01 0.00 0.00 64.34 63.77 1buq n VAL 11 Cb 0.44 -1.78 0.00 0.00 -0.91 0.00 0.00 33.84 31.59 1buq n VAL 11 CO 0.00 0.00 0.00 1.67 -1.32 0.00 0.00 176.83 177.18 1buq n GLN 12 N -3.61 0.00 -0.32 5.55 7.27 0.03 -2.29 117.38 124.01 1buq n GLN 12 Ca -0.32 0.29 0.15 0.00 0.07 0.00 0.00 57.00 57.19 1buq n GLN 12 Cb 1.00 -1.15 0.31 0.00 2.41 0.00 0.00 30.24 32.80 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 0.07 -0.89 3.69 3.08 -1.20 1.89 114.38 121.03 1buq h ARG 13 Ca 0.00 -0.00 0.24 0.00 0.07 0.00 0.00 59.98 60.28 1buq h ARG 13 Cb 0.00 -0.02 -0.14 0.00 0.08 0.00 0.00 29.97 29.90 1buq h ARG 13 CO 0.00 0.05 0.30 -0.92 -1.07 0.00 0.00 179.97 178.32 1buq h TYR 14 N 0.07 0.47 0.09 3.04 5.03 -1.51 0.32 116.97 124.48 1buq h TYR 14 Ca 0.59 0.05 -0.35 0.00 2.58 0.00 0.00 58.73 61.60 1buq h TYR 14 Cb 1.25 -0.06 -0.03 0.00 1.55 0.00 0.00 36.73 39.44 1buq h TYR 14 CO -0.38 -0.17 -1.92 0.28 -1.32 0.00 0.00 178.16 174.65 1buq n VAL 15 N -5.17 1.74 -0.31 1.81 0.31 0.54 -3.16 118.33 114.10 1buq n VAL 15 Ca 0.22 -0.70 0.25 0.00 -0.01 0.00 0.00 64.34 64.10 1buq n VAL 15 Cb 0.70 -1.54 0.56 0.00 -0.91 0.00 0.00 33.84 32.65 1buq n VAL 15 CO 0.00 0.00 0.00 0.00 -1.32 0.00 0.00 176.83 175.51 1buq h ALA 16 N 0.33 2.40 -0.02 3.52 0.00 0.31 2.40 119.26 128.19 1buq h ALA 16 Ca -0.39 0.04 -0.19 0.00 0.00 0.00 0.00 54.91 54.37 1buq h ALA 16 Cb 2.03 0.03 -0.01 0.00 0.00 0.00 0.00 17.79 19.85 1buq h ALA 16 CO 0.09 -0.78 -0.80 0.00 0.00 0.00 0.00 179.25 177.76 1buq h ALA 17 N 1.58 0.60 0.63 0.00 0.00 -0.53 -2.35 119.26 119.20 1buq h ALA 17 Ca 0.57 -0.66 -0.03 0.00 0.00 0.00 0.00 54.91 54.78 1buq h ALA 17 Cb 1.60 -0.07 0.01 0.00 0.00 0.00 0.00 17.79 19.33 1buq h ALA 17 CO -0.22 0.84 -0.30 -0.07 0.00 0.00 0.00 179.25 179.49 1buq h LEU 18 N 0.16 -0.72 -0.93 0.00 3.38 0.37 1.03 115.31 118.59 1buq h LEU 18 Ca -0.04 -0.01 0.24 0.00 0.09 0.00 0.00 57.88 58.16 1buq h LEU 18 Cb 1.39 0.19 -0.13 0.00 0.09 0.00 0.00 40.66 42.20 1buq h LEU 18 CO 0.13 -0.35 0.45 -1.13 0.09 0.00 0.00 178.44 177.63 1buq h ASN 19 N -1.15 0.42 -0.27 -0.43 -0.00 0.60 1.78 115.58 116.54 1buq h ASN 19 Ca -0.09 0.15 0.00 0.00 -0.00 0.00 0.00 56.30 56.37 1buq h ASN 19 Cb 0.69 0.11 0.00 0.00 -0.00 0.00 0.00 38.32 39.12 1buq h ASN 19 CO 0.14 0.01 0.00 0.00 -0.00 0.00 0.00 177.43 177.58 1buq n ALA 20 N -2.44 2.48 -2.79 1.57 0.00 -0.88 -4.88 120.51 113.55 1buq n ALA 20 Ca 0.24 -0.55 -0.14 0.00 0.00 0.00 0.00 53.44 53.00 1buq n ALA 20 Cb 0.71 -1.02 -0.01 0.00 0.00 0.00 0.00 19.45 19.13 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 1.05 -0.49 3.32 0.00 0.00 0.60 -4.86 105.19 104.82 1buq n GLY 21 Ca 0.13 0.03 -0.47 0.00 0.00 0.00 0.00 46.02 45.71 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 -2.26 6.58 0.35 1.61 2.15 0.32 -4.87 116.67 120.55 1buq s ASP 22 Ca 0.14 -2.43 0.23 0.00 0.43 0.00 0.00 52.55 50.92 1buq s ASP 22 Cb -0.08 -2.21 1.24 0.00 -0.30 0.00 0.00 42.92 41.57 1buq s ASP 22 CO 0.18 -0.65 1.69 -0.07 -0.17 0.00 0.00 175.17 176.14 1buq h LEU 23 N 8.09 0.00 0.38 -1.34 -0.00 -1.89 -2.37 115.31 118.18 1buq h LEU 23 Ca -0.01 0.00 -0.02 0.00 -0.00 0.00 0.00 57.88 57.85 1buq h LEU 23 Cb 1.06 0.00 0.00 0.00 -0.00 0.00 0.00 40.66 41.72 1buq h LEU 23 CO 0.84 0.00 -0.18 -0.78 -0.00 0.00 0.00 178.44 178.31 1buq h ASP 24 N 0.00 -0.43 -0.39 -0.43 1.82 -1.93 0.34 116.42 115.40 1buq h ASP 24 Ca 0.00 -0.05 -0.04 0.00 -0.39 0.00 0.00 57.03 56.55 1buq h ASP 24 Cb 0.06 0.11 -0.02 0.00 0.68 0.00 0.00 39.33 40.16 1buq h ASP 24 CO 0.00 -0.22 0.12 1.23 -1.61 0.00 0.00 179.24 178.76 1buq h GLY 25 N -0.62 0.74 0.87 -0.78 0.00 -1.80 1.27 103.07 102.76 1buq h GLY 25 Ca -0.05 -0.40 -0.03 0.00 0.00 0.00 0.00 47.33 46.85 1buq h GLY 25 CO 0.08 0.37 -0.27 -2.22 0.00 0.00 0.00 176.54 174.51 1buq h ILE 26 N 0.67 0.39 -0.61 2.60 2.04 -1.40 1.38 117.51 122.58 1buq h ILE 26 Ca 0.15 -0.21 -0.05 0.00 1.00 0.00 0.00 64.86 65.75 1buq h ILE 26 Cb 0.24 0.47 -0.03 0.00 -0.74 0.00 0.00 36.82 36.76 1buq h ILE 26 CO -0.00 0.03 0.17 0.58 0.00 0.00 0.00 178.15 178.93 1buq h VAL 27 N -0.90 1.24 0.03 1.67 2.07 -0.06 0.33 116.25 120.63 1buq h VAL 27 Ca -0.08 -0.83 -0.00 0.00 0.82 0.00 0.00 66.70 66.61 1buq h VAL 27 Cb 0.63 0.58 0.00 0.00 -1.52 0.00 0.00 31.29 30.99 1buq h VAL 27 CO 0.13 0.32 -0.01 0.00 0.02 0.00 0.00 177.57 178.02 1buq h ALA 28 N 1.28 -0.04 0.00 1.67 0.00 0.19 -0.94 119.26 121.43 1buq h ALA 28 Ca 0.20 -0.03 -0.02 0.00 0.00 0.00 0.00 54.91 55.06 1buq h ALA 28 Cb 0.29 0.01 -0.00 0.00 0.00 0.00 0.00 17.79 18.09 1buq h ALA 28 CO -0.01 -0.50 -0.10 1.25 0.00 0.00 0.00 179.25 179.89 1buq h LEU 29 N -0.08 0.00 -9.74 0.00 5.85 0.23 -3.42 115.31 108.16 1buq h LEU 29 Ca -0.00 0.00 -0.56 0.00 0.84 0.00 0.00 57.88 58.16 1buq h LEU 29 Cb 0.07 0.00 -0.04 0.00 0.37 0.00 0.00 40.66 41.06 1buq h LEU 29 CO 0.01 0.10 -0.00 -0.36 -0.34 0.00 0.00 178.44 177.85 1buq s PHE 30 N -4.03 3.78 1.04 1.25 0.08 0.11 -2.18 117.98 118.04 1buq s PHE 30 Ca -0.02 1.30 -0.19 0.00 0.12 0.00 0.00 56.93 58.15 1buq s PHE 30 Cb 0.12 -2.53 0.06 0.00 -0.57 0.00 0.00 43.02 40.10 1buq s PHE 30 CO 0.56 0.53 -0.24 0.00 -0.10 0.00 0.00 175.22 175.97 1buq n ALA 31 N 1.48 -3.27 0.28 5.36 0.00 0.17 -4.76 120.51 119.78 1buq n ALA 31 Ca -0.08 -1.21 0.15 0.00 0.00 0.00 0.00 53.44 52.30 1buq n ALA 31 Cb 0.51 -1.13 0.83 0.00 0.00 0.00 0.00 19.45 19.66 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 -2.02 0.00 -0.15 0.00 5.19 -1.87 -3.14 116.42 114.43 1buq h ASP 32 Ca -0.41 0.00 -0.19 0.00 -0.62 0.00 0.00 57.03 55.81 1buq h ASP 32 Cb 1.16 0.00 -0.31 0.00 0.18 0.00 0.00 39.33 40.36 1buq h ASP 32 CO 0.27 0.07 -0.82 -0.90 -3.12 0.00 0.00 179.24 174.74 1buq n ASP 33 N -3.60 0.46 -4.25 6.45 5.75 -1.26 -0.03 116.55 120.06 1buq n ASP 33 Ca -0.02 -2.04 -0.33 0.00 -0.01 0.00 0.00 54.79 52.39 1buq n ASP 33 Cb 0.18 -0.10 0.16 0.00 -1.03 0.00 0.00 41.12 40.33 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 -0.31 -4.29 -2.39 2.12 0.00 -1.19 -2.04 120.51 112.42 1buq n ALA 34 Ca -0.03 -1.29 -0.28 0.00 0.00 0.00 0.00 53.44 51.84 1buq n ALA 34 Cb 0.91 -1.46 -0.16 0.00 0.00 0.00 0.00 19.45 18.75 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 -2.22 1.77 -0.10 0.00 -4.23 0.11 -2.77 115.64 108.21 1buq s THR 35 Ca 0.54 -0.98 -0.01 0.00 -1.18 0.00 0.00 61.69 60.07 1buq s THR 35 Cb -0.10 -1.48 0.03 0.00 1.34 0.00 0.00 72.50 72.29 1buq s THR 35 CO 0.66 0.48 -0.05 -0.69 -0.54 0.00 0.00 174.62 174.48 1buq s VAL 36 N -0.54 0.82 -0.51 2.29 1.01 -1.25 0.19 120.40 122.40 1buq s VAL 36 Ca 0.09 -0.16 -0.23 0.00 0.00 0.00 0.00 61.98 61.67 1buq s VAL 36 Cb -0.09 -0.87 0.04 0.00 0.00 0.00 0.00 36.38 35.46 1buq s VAL 36 CO -0.01 0.33 0.83 -1.61 0.00 0.00 0.00 175.10 174.65 1buq s GLU 37 N 1.73 3.31 -0.30 2.72 2.02 0.90 -3.29 118.70 125.79 1buq s GLU 37 Ca 0.04 -0.33 -0.26 0.00 0.02 0.00 0.00 54.97 54.43 1buq s GLU 37 Cb -0.13 -4.03 0.20 0.00 0.10 0.00 0.00 34.13 30.28 1buq s GLU 37 CO -0.07 -1.32 1.46 0.34 0.02 0.00 0.00 175.26 175.69 1buq s ASP 38 N 2.60 -0.01 1.05 -0.19 -1.08 -1.26 -0.67 116.67 117.11 1buq s ASP 38 Ca 0.27 0.01 -0.10 0.00 -0.52 0.00 0.00 52.55 52.22 1buq s ASP 38 Cb -0.14 0.01 0.13 0.00 -1.46 0.00 0.00 42.92 41.47 1buq s ASP 38 CO 0.19 -0.00 0.65 -0.81 0.52 0.00 0.00 175.17 175.72 1buq n PRO 39 N 1.18 -1.22 -2.33 4.34 -0.04 -1.26 -4.57 135.00 131.11 1buq n PRO 39 Ca -0.06 -1.02 -0.34 0.00 -0.04 0.00 0.00 63.50 62.03 1buq n PRO 39 Cb 0.58 -0.77 -0.01 0.00 -0.04 0.00 0.00 33.50 33.26 1buq n PRO 39 CO 0.00 0.00 0.00 0.14 -0.04 0.00 0.00 175.50 175.60 1buq s VAL 40 N -2.35 3.52 0.00 0.52 -7.23 -1.26 -2.73 120.40 110.87 1buq s VAL 40 Ca 0.39 0.90 0.00 0.00 -1.81 0.00 0.00 61.98 61.46 1buq s VAL 40 Cb -0.02 -3.36 0.00 0.00 0.56 0.00 0.00 36.38 33.56 1buq s VAL 40 CO 0.28 -0.25 0.00 0.61 -0.31 0.00 0.00 175.10 175.43 1buq n GLY 41 N -0.20 1.24 0.00 2.32 0.00 -1.26 -4.95 105.19 102.35 1buq n GLY 41 Ca 0.10 0.00 0.00 0.00 0.00 0.00 0.00 46.02 46.12 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 0.00 -3.80 1.61 7.64 -1.11 -5.16 113.62 112.81 1buq n SER 42 Ca 0.00 0.00 -0.12 0.00 1.01 0.00 0.00 58.87 59.76 1buq n SER 42 Cb 0.00 0.00 -0.11 0.00 -1.01 0.00 0.00 64.21 63.09 1buq n SER 42 CO 0.00 0.00 0.00 -1.83 -3.01 0.00 0.00 175.04 170.20 1buq s GLU 43 N 4.42 0.31 0.74 1.43 -1.05 -1.26 -4.93 118.70 118.35 1buq s GLU 43 Ca 0.00 0.20 -0.12 0.00 -0.15 0.00 0.00 54.97 54.89 1buq s GLU 43 Cb 0.00 0.15 0.19 0.00 -0.44 0.00 0.00 34.13 34.02 1buq s GLU 43 CO 0.00 -0.05 0.55 -0.35 0.95 0.00 0.00 175.26 176.36 1buq n PRO 44 N 2.68 -2.82 -3.35 -4.83 -0.04 -1.25 -4.54 135.00 120.86 1buq n PRO 44 Ca -0.14 -0.90 -0.10 0.00 -0.04 0.00 0.00 63.50 62.31 1buq n PRO 44 Cb 0.58 -0.97 -0.08 0.00 -0.04 0.00 0.00 33.50 32.99 1buq n PRO 44 CO 0.00 0.00 0.00 0.50 -0.04 0.00 0.00 175.50 175.96 1buq s ARG 45 N -4.28 0.35 0.39 0.54 6.06 -1.21 -4.94 118.95 115.86 1buq s ARG 45 Ca 0.38 0.36 -0.06 0.00 -2.50 0.00 0.00 55.73 53.92 1buq s ARG 45 Cb -0.05 -0.50 -0.05 0.00 0.06 0.00 0.00 34.95 34.41 1buq s ARG 45 CO 0.31 -0.77 0.69 -1.54 -2.50 0.00 0.00 175.30 171.48 1buq s SER 46 N 2.52 6.39 0.00 -2.12 1.04 -1.26 -3.15 113.70 117.12 1buq s SER 46 Ca 0.11 0.86 0.00 0.00 0.48 0.00 0.00 55.95 57.41 1buq s SER 46 Cb -0.15 -2.21 0.00 0.00 0.10 0.00 0.00 66.02 63.76 1buq s SER 46 CO -0.20 -0.38 0.00 0.61 0.98 0.00 0.00 173.24 174.24 1buq n GLY 47 N -1.55 2.56 0.25 7.32 0.00 -0.86 -4.27 105.19 108.63 1buq n GLY 47 Ca -0.00 -1.87 -0.14 0.00 0.00 0.00 0.00 46.02 44.00 1buq n GLY 47 CO 0.00 0.00 0.00 -0.84 0.00 0.00 0.00 173.32 172.48 1buq h THR 48 N 0.00 0.56 -0.63 2.61 2.02 -0.75 0.81 112.91 117.53 1buq h THR 48 Ca 0.00 -0.37 0.13 0.00 0.77 0.00 0.00 66.41 66.93 1buq h THR 48 Cb 0.00 0.73 -0.04 0.00 -1.74 0.00 0.00 68.15 67.11 1buq h THR 48 CO 0.00 0.07 0.43 0.00 0.37 0.00 0.00 175.52 176.39 1buq h ALA 49 N -0.31 2.16 0.12 6.16 0.00 -1.89 0.18 119.26 125.68 1buq h ALA 49 Ca -0.06 -0.01 -0.01 0.00 0.00 0.00 0.00 54.91 54.84 1buq h ALA 49 Cb 0.53 -0.05 0.00 0.00 0.00 0.00 0.00 17.79 18.28 1buq h ALA 49 CO 0.09 -0.32 -0.06 0.00 0.00 0.00 0.00 179.25 178.96 1buq h ALA 50 N 1.69 -0.17 -0.97 0.00 0.00 -1.64 0.53 119.26 118.70 1buq h ALA 50 Ca 0.30 -0.04 0.24 0.00 0.00 0.00 0.00 54.91 55.42 1buq h ALA 50 Cb 0.75 0.06 -0.13 0.00 0.00 0.00 0.00 17.79 18.48 1buq h ALA 50 CO -0.08 -0.16 0.53 0.82 0.00 0.00 0.00 179.25 180.36 1buq h ILE 51 N -0.99 0.50 0.04 0.00 2.04 0.91 0.63 117.51 120.64 1buq h ILE 51 Ca -0.02 -0.17 -0.00 0.00 1.00 0.00 0.00 64.86 65.67 1buq h ILE 51 Cb 0.13 -0.05 0.00 0.00 -0.74 0.00 0.00 36.82 36.16 1buq h ILE 51 CO 0.03 0.09 -0.02 -0.09 0.00 0.00 0.00 178.15 178.16 1buq h ARG 52 N 0.50 -0.05 -1.02 2.37 2.43 -0.73 0.76 114.38 118.64 1buq h ARG 52 Ca 0.62 0.00 0.29 0.00 -0.81 0.00 0.00 59.98 60.09 1buq h ARG 52 Cb 1.20 0.01 -0.04 0.00 -0.42 0.00 0.00 29.97 30.72 1buq h ARG 52 CO -0.50 0.12 0.91 1.49 -1.51 0.00 0.00 179.97 180.48 1buq h GLU 53 N -1.01 0.00 0.00 0.20 4.81 0.63 1.87 114.58 121.09 1buq h GLU 53 Ca -0.01 0.00 0.00 0.00 -0.13 0.00 0.00 59.36 59.22 1buq h GLU 53 Cb 0.19 0.00 0.00 0.00 0.63 0.00 0.00 28.75 29.57 1buq h GLU 53 CO 0.01 0.00 0.00 0.34 -0.73 0.00 0.00 179.01 178.63 1buq n PHE 54 N -3.74 0.00 -0.29 0.92 -0.00 0.22 -2.38 117.46 112.19 1buq n PHE 54 Ca 0.22 0.00 0.28 0.00 -0.00 0.00 0.00 57.45 57.95 1buq n PHE 54 Cb 1.25 -0.32 0.63 0.00 -0.00 0.00 0.00 39.48 41.03 1buq n PHE 54 CO 0.00 0.00 0.00 0.35 -0.00 0.00 0.00 176.76 177.11 1buq h PHE 55 N 0.00 0.31 -0.14 -5.13 3.04 -0.25 0.34 116.94 115.12 1buq h PHE 55 Ca 0.00 0.01 -0.05 0.00 3.98 0.00 0.00 57.97 61.91 1buq h PHE 55 Cb 0.00 -0.09 -0.00 0.00 2.56 0.00 0.00 35.95 38.42 1buq h PHE 55 CO 0.00 0.03 -0.10 0.00 -2.02 0.00 0.00 178.31 176.22 1buq h ALA 56 N 1.54 0.20 -0.62 2.41 0.00 0.28 -1.99 119.26 121.07 1buq h ALA 56 Ca 0.54 -0.29 0.04 0.00 0.00 0.00 0.00 54.91 55.21 1buq h ALA 56 Cb 1.77 -0.04 -0.04 0.00 0.00 0.00 0.00 17.79 19.48 1buq h ALA 56 CO -0.14 0.03 0.41 -0.97 0.00 0.00 0.00 179.25 178.58 1buq h ASN 57 N -0.05 0.60 -0.52 0.00 -0.73 -0.04 0.12 115.58 114.96 1buq h ASN 57 Ca 0.03 -0.00 -0.07 0.00 1.87 0.00 0.00 56.30 58.12 1buq h ASN 57 Cb 0.60 -0.13 -0.02 0.00 0.27 0.00 0.00 38.32 39.03 1buq h ASN 57 CO 0.03 0.40 0.06 -1.28 -0.37 0.00 0.00 177.43 176.27 1buq h SER 58 N 0.69 0.88 0.79 1.15 0.87 -0.78 -1.75 113.55 115.39 1buq h SER 58 Ca 0.26 -0.20 -0.02 0.00 -1.23 0.00 0.00 61.79 60.60 1buq h SER 58 Cb 0.15 -0.23 -0.00 0.00 -0.44 0.00 0.00 62.40 61.88 1buq h SER 58 CO -0.07 0.90 -0.09 0.25 -0.53 0.00 0.00 176.83 177.29 1buq h LEU 59 N 0.86 0.00 -1.84 2.23 5.85 -0.24 -2.85 115.31 119.32 1buq h LEU 59 Ca 0.17 0.00 0.18 0.00 0.84 0.00 0.00 57.88 59.07 1buq h LEU 59 Cb 0.42 0.00 -0.02 0.00 0.37 0.00 0.00 40.66 41.43 1buq h LEU 59 CO 0.01 0.09 0.62 0.11 -0.34 0.00 0.00 178.44 178.93 1buq h LYS 60 N 0.00 0.00 -5.74 1.25 1.57 -0.53 -3.37 116.57 109.75 1buq h LYS 60 Ca -0.00 0.00 -0.58 0.00 -1.87 0.00 0.00 60.65 58.20 1buq h LYS 60 Cb 0.51 0.00 -0.08 0.00 0.08 0.00 0.00 32.23 32.73 1buq h LYS 60 CO 0.01 0.00 0.02 -1.17 -0.57 0.00 0.00 179.45 177.74 1buq s LEU 61 N -7.44 4.22 -0.59 2.94 0.20 -1.08 -4.99 118.68 111.94 1buq s LEU 61 Ca -0.04 0.88 -0.27 0.00 0.69 0.00 0.00 54.13 55.39 1buq s LEU 61 Cb 0.16 -2.85 -0.01 0.00 -0.43 0.00 0.00 46.19 43.06 1buq s LEU 61 CO 0.57 -0.15 1.74 -2.16 -0.29 0.00 0.00 176.35 176.06 1buq s PRO 62 N 1.29 2.84 0.05 0.98 0.04 -1.26 -4.95 135.00 133.98 1buq s PRO 62 Ca 0.29 0.58 0.00 0.00 0.04 0.00 0.00 61.00 61.92 1buq s PRO 62 Cb -0.16 -4.31 -0.03 0.00 0.04 0.00 0.00 34.50 30.03 1buq s PRO 62 CO 0.12 -2.49 -0.04 -0.51 0.04 0.00 0.00 177.00 174.12 1buq s LEU 63 N 8.14 2.39 -0.05 -3.56 1.02 -1.26 -4.08 118.68 121.28 1buq s LEU 63 Ca 0.63 -0.80 -0.20 0.00 0.02 0.00 0.00 54.13 53.78 1buq s LEU 63 Cb -0.13 0.07 -0.05 0.00 0.02 0.00 0.00 46.19 46.10 1buq s LEU 63 CO 0.22 -0.44 0.56 0.00 0.02 0.00 0.00 176.35 176.71 1buq s ALA 64 N -2.83 3.47 -0.20 4.21 0.00 0.15 -4.81 121.76 121.74 1buq s ALA 64 Ca -0.01 -0.04 -0.06 0.00 0.00 0.00 0.00 51.96 51.85 1buq s ALA 64 Cb 0.00 -2.72 -0.03 0.00 0.00 0.00 0.00 23.12 20.37 1buq s ALA 64 CO -0.05 0.08 0.02 0.08 0.00 0.00 0.00 175.76 175.89 1buq s VAL 65 N 0.21 4.17 -0.27 0.00 1.01 -1.26 -2.02 120.40 122.24 1buq s VAL 65 Ca 0.30 -0.24 -0.00 0.00 0.00 0.00 0.00 61.98 62.04 1buq s VAL 65 Cb -0.17 -2.89 0.14 0.00 0.00 0.00 0.00 36.38 33.46 1buq s VAL 65 CO 0.15 0.42 0.36 -0.70 0.00 0.00 0.00 175.10 175.33 1buq s GLU 66 N 0.97 0.36 0.00 2.72 2.12 -1.18 -4.66 118.70 119.03 1buq s GLU 66 Ca 0.02 0.17 0.00 0.00 0.36 0.00 0.00 54.97 55.52 1buq s GLU 66 Cb -0.14 -0.49 0.00 0.00 0.26 0.00 0.00 34.13 33.76 1buq s GLU 66 CO 0.02 -0.91 0.00 1.28 -0.54 0.00 0.00 175.26 175.11 1buq n LEU 67 N 5.34 0.00 0.00 2.70 4.77 -1.26 -2.42 117.00 126.13 1buq n LEU 67 Ca -0.01 0.00 0.00 0.00 -0.03 0.00 0.00 56.01 55.97 1buq n LEU 67 Cb 0.49 0.00 0.00 0.00 -2.33 0.00 0.00 43.42 41.58 1buq n LEU 67 CO 0.01 0.00 0.00 1.07 -1.33 0.00 0.00 177.39 177.14 1buq n THR 68 N 0.00 0.00 0.00 -5.08 5.66 -1.26 -4.24 114.28 109.36 1buq n THR 68 Ca 0.00 0.00 0.00 0.00 -3.05 0.00 0.00 64.05 61.00 1buq n THR 68 Cb 0.00 0.00 0.00 0.00 -1.55 0.00 0.00 70.33 68.78 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 0.00 0.00 -1.68 1.09 10.64 -1.26 -4.76 117.38 121.41 1buq n GLN 69 Ca 0.00 0.00 -0.42 0.00 -1.83 0.00 0.00 57.00 54.75 1buq n GLN 69 Cb 0.00 0.00 -0.03 0.00 -0.86 0.00 0.00 30.24 29.35 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 0.00 3.76 0.16 2.61 2.12 -1.26 -4.95 118.70 121.13 1buq s GLU 70 Ca 0.00 2.35 0.02 0.00 0.36 0.00 0.00 54.97 57.70 1buq s GLU 70 Cb 0.00 -4.23 -0.04 0.00 0.26 0.00 0.00 34.13 30.11 1buq s GLU 70 CO 0.00 -1.39 -0.01 0.08 -0.54 0.00 0.00 175.26 173.40 1buq s VAL 71 N 5.88 0.65 -0.03 3.70 1.01 -1.26 -4.51 120.40 125.84 1buq s VAL 71 Ca 0.92 -1.97 0.02 0.00 0.00 0.00 0.00 61.98 60.95 1buq s VAL 71 Cb -0.38 -2.03 0.00 0.00 0.00 0.00 0.00 36.38 33.98 1buq s VAL 71 CO 0.38 -0.56 -0.09 -0.60 0.00 0.00 0.00 175.10 174.24 1buq s ARG 72 N -3.91 1.01 -0.19 2.72 3.00 0.32 -4.97 118.95 116.94 1buq s ARG 72 Ca 0.21 -0.31 -0.04 0.00 -1.00 0.00 0.00 55.73 54.60 1buq s ARG 72 Cb 0.06 -0.94 0.09 0.00 0.00 0.00 0.00 34.95 34.16 1buq s ARG 72 CO 0.02 0.10 0.23 0.00 0.00 0.00 0.00 175.30 175.65 1buq s ALA 73 N 0.26 -0.32 0.00 6.12 0.00 -1.26 0.13 121.76 126.68 1buq s ALA 73 Ca -0.04 0.37 0.00 0.00 0.00 0.00 0.00 51.96 52.28 1buq s ALA 73 Cb -0.09 -1.27 0.00 0.00 0.00 0.00 0.00 23.12 21.75 1buq s ALA 73 CO 0.01 -1.12 0.00 1.33 0.00 0.00 0.00 175.76 175.98 1buq n VAL 74 N 5.32 0.00 0.00 0.00 0.24 -0.87 -4.86 118.33 118.17 1buq n VAL 74 Ca -0.05 0.00 0.00 0.00 -2.04 0.00 0.00 64.34 62.25 1buq n VAL 74 Cb 0.50 -0.99 0.00 0.00 -1.47 0.00 0.00 33.84 31.87 1buq n VAL 74 CO 0.00 0.00 0.00 0.00 -2.14 0.00 0.00 176.83 174.69 1buq n ALA 75 N -3.00 0.00 0.98 2.33 0.00 -1.26 -3.79 120.51 115.77 1buq n ALA 75 Ca 0.00 0.00 0.11 0.00 0.00 0.00 0.00 53.44 53.55 1buq n ALA 75 Cb 0.00 0.00 0.04 0.00 0.00 0.00 0.00 19.45 19.49 1buq n ALA 75 CO 0.00 0.00 0.00 -1.71 0.00 0.00 0.00 177.50 175.79 1buq n ASN 76 N 0.00 2.39 -0.41 0.00 5.15 -1.26 -4.96 115.26 116.17 1buq n ASN 76 Ca 0.00 -1.70 0.00 0.00 -0.60 0.00 0.00 54.58 52.28 1buq n ASN 76 Cb 0.00 0.29 0.00 0.00 -0.53 0.00 0.00 39.78 39.54 1buq n ASN 76 CO 0.00 0.00 0.00 -0.62 1.40 0.00 0.00 177.26 178.04 1buq n GLU 77 N 0.51 3.16 -3.61 1.20 1.02 -1.25 0.22 120.64 121.89 1buq n GLU 77 Ca 0.11 0.00 -0.03 0.00 -0.02 0.00 0.00 57.16 57.22 1buq n GLU 77 Cb 0.51 0.00 -0.02 0.00 -0.02 0.00 0.00 31.44 31.92 1buq n GLU 77 CO 0.00 0.00 0.00 0.00 1.18 0.00 0.00 177.13 178.31 1buq s ALA 78 N -2.00 -2.14 -0.15 0.62 0.00 -0.51 -2.05 121.76 115.53 1buq s ALA 78 Ca 0.00 1.46 -0.08 0.00 0.00 0.00 0.00 51.96 53.34 1buq s ALA 78 Cb 0.00 -0.06 0.06 0.00 0.00 0.00 0.00 23.12 23.11 1buq s ALA 78 CO 0.00 -0.69 0.37 0.00 0.00 0.00 0.00 175.76 175.44 1buq s ALA 79 N -2.35 -0.92 0.23 0.00 0.00 0.34 0.21 121.76 119.27 1buq s ALA 79 Ca 0.11 1.38 -0.12 0.00 0.00 0.00 0.00 51.96 53.33 1buq s ALA 79 Cb 0.00 -0.85 -0.00 0.00 0.00 0.00 0.00 23.12 22.27 1buq s ALA 79 CO -0.04 -0.25 0.43 -0.59 0.00 0.00 0.00 175.76 175.31 1buq s PHE 80 N 1.35 0.37 0.29 0.00 -0.71 0.12 0.12 117.98 119.52 1buq s PHE 80 Ca -0.09 -0.72 0.05 0.00 -1.04 0.00 0.00 56.93 55.12 1buq s PHE 80 Cb -0.09 0.13 -0.02 0.00 -1.21 0.00 0.00 43.02 41.83 1buq s PHE 80 CO -0.12 -0.92 0.28 0.00 -1.34 0.00 0.00 175.22 173.12 1buq n ALA 81 N -0.35 0.42 -3.00 1.99 0.00 -1.26 0.20 120.51 118.52 1buq n ALA 81 Ca -0.03 -1.61 0.00 0.00 0.00 0.00 0.00 53.44 51.80 1buq n ALA 81 Cb 0.62 1.30 0.00 0.00 0.00 0.00 0.00 19.45 21.37 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 -0.53 0.00 -3.98 0.00 -1.74 -1.20 -4.55 117.46 105.46 1buq n PHE 82 Ca 0.05 0.00 -0.09 0.00 -0.56 0.00 0.00 57.45 56.85 1buq n PHE 82 Cb 0.51 0.00 -0.11 0.00 1.52 0.00 0.00 39.48 41.40 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 -2.27 0.12 -0.22 1.97 -4.23 -1.02 -4.09 115.64 105.91 1buq s THR 83 Ca 0.00 -0.86 0.01 0.00 -1.18 0.00 0.00 61.69 59.65 1buq s THR 83 Cb 0.00 -0.26 0.05 0.00 1.34 0.00 0.00 72.50 73.63 1buq s THR 83 CO 0.00 -0.47 -0.08 -0.69 -0.54 0.00 0.00 174.62 172.84 1buq s VAL 84 N -1.37 1.61 -0.37 2.29 1.01 -0.51 -3.12 120.40 119.93 1buq s VAL 84 Ca -0.15 -1.12 -0.03 0.00 0.00 0.00 0.00 61.98 60.69 1buq s VAL 84 Cb -0.09 -1.77 0.09 0.00 0.00 0.00 0.00 36.38 34.60 1buq s VAL 84 CO -0.01 0.05 0.13 -0.94 0.00 0.00 0.00 175.10 174.33 1buq s SER 85 N 1.39 5.14 0.31 3.32 1.04 -0.86 -0.14 113.70 123.89 1buq s SER 85 Ca -0.04 -1.73 0.08 0.00 0.48 0.00 0.00 55.95 54.75 1buq s SER 85 Cb -0.17 -1.79 -0.06 0.00 0.10 0.00 0.00 66.02 64.09 1buq s SER 85 CO -0.07 -0.43 -0.08 0.72 0.98 0.00 0.00 173.24 174.36 1buq s PHE 86 N 1.19 2.16 0.02 5.02 -0.12 -1.16 0.34 117.98 125.44 1buq s PHE 86 Ca 0.03 -0.60 -0.02 0.00 -0.05 0.00 0.00 56.93 56.29 1buq s PHE 86 Cb -0.21 -1.23 -0.02 0.00 -0.63 0.00 0.00 43.02 40.93 1buq s PHE 86 CO -0.03 0.42 0.02 -2.00 -0.05 0.00 0.00 175.22 173.58 1buq s GLU 87 N -3.67 0.43 0.00 1.99 2.12 -1.26 -2.94 118.70 115.37 1buq s GLU 87 Ca 0.31 -0.69 0.00 0.00 0.36 0.00 0.00 54.97 54.95 1buq s GLU 87 Cb 0.03 0.16 0.00 0.00 0.26 0.00 0.00 34.13 34.58 1buq s GLU 87 CO 0.14 -0.09 0.00 1.19 -0.54 0.00 0.00 175.26 175.96 1buq n PHE 88 N 1.22 0.00 1.77 5.30 3.72 -0.79 -4.91 117.46 123.77 1buq n PHE 88 Ca -0.22 0.00 0.15 0.00 -0.05 0.00 0.00 57.45 57.33 1buq n PHE 88 Cb 0.57 0.00 0.85 0.00 -0.94 0.00 0.00 39.48 39.95 1buq n PHE 88 CO 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 176.76 176.71 1buq n GLN 89 N 0.00 0.85 0.02 -1.08 0.00 -1.26 -4.71 117.38 111.20 1buq n GLN 89 Ca 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57.00 57.00 1buq n GLN 89 Cb 0.00 -1.50 0.00 0.00 0.00 0.00 0.00 30.24 28.74 1buq n GLN 89 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.06 177.47 1buq n GLY 90 N 0.86 -1.93 3.57 2.61 0.00 -1.26 -5.13 105.19 103.91 1buq n GLY 90 Ca 0.21 0.56 -0.35 0.00 0.00 0.00 0.00 46.02 46.44 1buq n GLY 90 CO 0.00 0.00 0.00 -2.13 0.00 0.00 0.00 173.32 171.19 1buq n ARG 91 N -2.23 0.24 -3.88 1.61 0.63 -1.26 -5.00 116.66 106.77 1buq n ARG 91 Ca 0.00 0.14 -0.25 0.00 -0.92 0.00 0.00 57.85 56.82 1buq n ARG 91 Cb 0.00 -2.13 -0.17 0.00 0.45 0.00 0.00 32.46 30.61 1buq n ARG 91 CO 0.00 0.00 0.00 -1.59 -2.51 0.00 0.00 177.63 173.53 1buq s LYS 92 N -3.46 1.19 0.03 -0.14 0.00 -1.26 -1.89 119.74 114.22 1buq s LYS 92 Ca 0.69 -0.13 0.08 0.00 0.00 0.00 0.00 55.97 56.61 1buq s LYS 92 Cb -0.31 -1.35 -0.03 0.00 0.00 0.00 0.00 37.83 36.14 1buq s LYS 92 CO 0.55 -0.27 -0.24 0.95 0.00 0.00 0.00 175.35 176.34 1buq s THR 93 N 1.76 1.97 0.53 3.79 -4.23 -1.15 -3.84 115.64 114.46 1buq s THR 93 Ca 0.04 -1.25 0.02 0.00 -1.18 0.00 0.00 61.69 59.32 1buq s THR 93 Cb -0.13 -1.67 0.01 0.00 1.34 0.00 0.00 72.50 72.05 1buq s THR 93 CO -0.07 0.38 0.11 0.54 -0.54 0.00 0.00 174.62 175.04 1buq s VAL 94 N -0.74 1.18 -0.04 2.29 0.11 -1.26 -2.99 120.40 118.95 1buq s VAL 94 Ca 0.10 -1.87 -0.12 0.00 -2.93 0.00 0.00 61.98 57.16 1buq s VAL 94 Cb -0.10 -2.05 0.02 0.00 -1.53 0.00 0.00 36.38 32.73 1buq s VAL 94 CO 0.01 0.00 0.27 -0.69 -3.33 0.00 0.00 175.10 171.36 1buq s VAL 95 N -2.87 0.04 -0.47 2.04 1.01 0.80 -1.23 120.40 119.72 1buq s VAL 95 Ca 0.10 -0.35 0.07 0.00 0.00 0.00 0.00 61.98 61.80 1buq s VAL 95 Cb -0.00 -0.51 0.24 0.00 0.00 0.00 0.00 36.38 36.11 1buq s VAL 95 CO 0.06 -0.19 0.57 0.00 0.00 0.00 0.00 175.10 175.54 1buq n ALA 96 N 1.88 2.96 -2.66 5.51 0.00 0.42 -1.43 120.51 127.20 1buq n ALA 96 Ca -0.19 -3.81 -0.11 0.00 0.00 0.00 0.00 53.44 49.34 1buq n ALA 96 Cb 0.57 -0.84 0.05 0.00 0.00 0.00 0.00 19.45 19.22 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 1.38 0.49 -4.18 0.00 -0.04 -1.25 -4.73 135.00 126.67 1buq n PRO 97 Ca 0.24 -1.35 -0.11 0.00 -0.04 0.00 0.00 63.50 62.24 1buq n PRO 97 Cb 0.49 -0.23 -0.10 0.00 -0.04 0.00 0.00 33.50 33.61 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 -1.06 0.17 0.11 0.52 1.09 -0.70 -3.26 121.20 118.07 1buq s ILE 98 Ca 0.30 -1.94 0.05 0.00 -1.10 0.00 0.00 60.65 57.96 1buq s ILE 98 Cb -0.02 -2.16 -0.04 0.00 -1.06 0.00 0.00 42.46 39.18 1buq s ILE 98 CO 0.20 -0.36 -0.12 -0.62 -0.10 0.00 0.00 174.94 173.93 1buq s ASP 99 N -3.09 1.70 0.46 3.58 -1.08 0.55 -1.68 116.67 117.10 1buq s ASP 99 Ca 0.27 -0.80 0.07 0.00 -0.52 0.00 0.00 52.55 51.58 1buq s ASP 99 Cb 0.07 -0.03 -0.01 0.00 -1.46 0.00 0.00 42.92 41.50 1buq s ASP 99 CO 0.04 -0.20 0.36 -2.28 0.52 0.00 0.00 175.17 173.62 1buq s HIS 100 N -2.23 2.34 0.00 -5.34 2.46 0.50 -0.70 115.29 112.33 1buq s HIS 100 Ca 0.06 -0.62 -0.11 0.00 0.47 0.00 0.00 55.06 54.86 1buq s HIS 100 Cb -0.04 -2.06 0.01 0.00 -0.13 0.00 0.00 32.58 30.36 1buq s HIS 100 CO 0.02 -0.20 0.23 -0.06 -2.47 0.00 0.00 174.74 172.25 1buq s PHE 101 N -2.59 -0.06 -0.18 3.88 0.08 0.13 -3.62 117.98 115.62 1buq s PHE 101 Ca 0.43 0.03 -0.05 0.00 0.12 0.00 0.00 56.93 57.46 1buq s PHE 101 Cb -0.02 0.03 0.06 0.00 -0.57 0.00 0.00 43.02 42.52 1buq s PHE 101 CO 0.25 -0.36 0.09 0.50 -0.10 0.00 0.00 175.22 175.60 1buq s ARG 102 N -1.58 0.09 0.00 0.44 3.00 0.19 -1.43 118.95 119.66 1buq s ARG 102 Ca -0.12 -0.12 0.00 0.00 -1.00 0.00 0.00 55.73 54.49 1buq s ARG 102 Cb -0.05 -1.81 0.00 0.00 0.00 0.00 0.00 34.95 33.09 1buq s ARG 102 CO 0.02 -0.69 0.00 1.19 0.00 0.00 0.00 175.30 175.82 1buq n PHE 103 N 5.27 -2.16 0.00 5.12 3.72 0.59 -1.26 117.46 128.74 1buq n PHE 103 Ca -0.07 0.00 0.00 0.00 -0.05 0.00 0.00 57.45 57.33 1buq n PHE 103 Cb 0.49 0.00 0.00 0.00 -0.94 0.00 0.00 39.48 39.03 1buq n PHE 103 CO 0.00 0.00 0.00 0.27 -0.05 0.00 0.00 176.76 176.98 1buq n ASN 104 N -1.84 0.85 0.00 4.37 6.94 -1.26 -4.58 115.26 119.74 1buq n ASN 104 Ca 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 54.58 54.56 1buq n ASN 104 Cb 0.00 0.01 0.00 0.00 -2.36 0.00 0.00 39.78 37.43 1buq n ASN 104 CO 0.00 0.00 0.00 0.61 -1.03 0.00 0.00 177.26 176.84 1buq n GLY 105 N 1.79 -0.14 0.00 4.83 0.00 -1.26 -5.04 105.19 105.37 1buq n GLY 105 Ca 0.00 0.01 0.00 0.00 0.00 0.00 0.00 46.02 46.03 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 -1.82 0.00 0.03 4.61 0.00 -1.26 -5.08 120.51 116.99 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 -1.89 0.00 0.00 0.00 -1.26 -5.17 105.19 96.87 1buq n GLY 107 Ca 0.00 0.53 0.00 0.00 0.00 0.00 0.00 46.02 46.55 1buq n GLY 107 CO 0.00 0.00 0.00 0.58 0.00 0.00 0.00 173.32 173.90 1buq n LYS 108 N -2.38 0.03 -3.94 1.61 2.85 -1.26 -5.10 118.16 109.97 1buq n LYS 108 Ca 0.00 0.00 -0.32 0.00 -1.05 0.00 0.00 58.31 56.94 1buq n LYS 108 Cb 0.00 0.00 -0.05 0.00 -0.65 0.00 0.00 35.03 34.33 1buq n LYS 108 CO 0.00 0.00 0.00 0.08 -0.05 0.00 0.00 177.40 177.43 1buq s VAL 109 N -1.37 5.29 -0.00 0.58 1.01 -0.93 -4.42 120.40 120.56 1buq s VAL 109 Ca 0.00 -0.30 -0.02 0.00 0.00 0.00 0.00 61.98 61.66 1buq s VAL 109 Cb 0.00 -3.51 -0.01 0.00 0.00 0.00 0.00 36.38 32.86 1buq s VAL 109 CO 0.00 0.25 -0.04 0.52 0.00 0.00 0.00 175.10 175.83 1buq n VAL 110 N 0.71 0.41 -4.34 2.92 0.31 -0.39 0.43 118.33 118.38 1buq n VAL 110 Ca -0.09 0.23 -0.25 0.00 -0.01 0.00 0.00 64.34 64.22 1buq n VAL 110 Cb 0.52 -1.42 -0.09 0.00 -0.91 0.00 0.00 33.84 31.95 1buq n VAL 110 CO 0.00 0.00 0.00 -0.44 -1.32 0.00 0.00 176.83 175.07 1buq s SER 111 N -5.01 4.17 0.04 4.52 0.01 -0.96 0.09 113.70 116.57 1buq s SER 111 Ca -0.04 -1.05 -0.27 0.00 1.31 0.00 0.00 55.95 55.90 1buq s SER 111 Cb 0.00 -0.50 0.07 0.00 0.21 0.00 0.00 66.02 65.80 1buq s SER 111 CO 0.05 -0.31 0.65 -0.32 0.41 0.00 0.00 173.24 173.73 1buq s MET 112 N -3.74 1.15 -0.08 12.44 1.75 0.50 -0.64 119.30 130.67 1buq s MET 112 Ca 0.36 -0.08 -0.04 0.00 -1.25 0.00 0.00 55.69 54.69 1buq s MET 112 Cb 0.02 0.53 0.04 0.00 2.84 0.00 0.00 34.83 38.27 1buq s MET 112 CO 0.20 -0.43 0.18 0.50 -0.65 0.00 0.00 175.02 174.81 1buq s ARG 113 N -2.36 0.10 -0.14 4.11 3.52 -1.24 -0.07 118.95 122.87 1buq s ARG 113 Ca -0.05 0.48 -0.13 0.00 -0.13 0.00 0.00 55.73 55.90 1buq s ARG 113 Cb -0.00 -0.18 -0.05 0.00 -1.56 0.00 0.00 34.95 33.16 1buq s ARG 113 CO -0.01 -0.21 0.27 0.00 -0.81 0.00 0.00 175.30 174.54 1buq s ALA 114 N 1.59 3.64 0.03 6.12 0.00 0.16 0.19 121.76 133.48 1buq s ALA 114 Ca -0.05 -0.48 0.08 0.00 0.00 0.00 0.00 51.96 51.51 1buq s ALA 114 Cb -0.12 -2.32 -0.03 0.00 0.00 0.00 0.00 23.12 20.65 1buq s ALA 114 CO -0.07 0.20 -0.22 -1.17 0.00 0.00 0.00 175.76 174.50 1buq s LEU 115 N 0.13 2.39 0.00 0.00 0.20 -0.68 -4.58 118.68 116.14 1buq s LEU 115 Ca 0.16 -0.48 0.00 0.00 0.69 0.00 0.00 54.13 54.50 1buq s LEU 115 Cb -0.13 -1.41 0.00 0.00 -0.43 0.00 0.00 46.19 44.22 1buq s LEU 115 CO 0.04 0.27 0.00 2.22 -0.29 0.00 0.00 176.35 178.59 1buq n PHE 116 N 1.80 0.00 -2.45 5.38 -1.74 -1.26 -1.71 117.46 117.47 1buq n PHE 116 Ca -0.17 0.00 0.00 0.00 -0.56 0.00 0.00 57.45 56.72 1buq n PHE 116 Cb 0.52 0.00 0.00 0.00 1.52 0.00 0.00 39.48 41.52 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 -1.55 0.00 4.97 0.00 -1.26 -4.93 105.19 102.42 1buq n GLY 117 Ca 0.00 -1.07 0.10 0.00 0.00 0.00 0.00 46.02 45.05 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 -0.16 0.47 -0.04 1.61 2.13 -1.26 -2.41 120.64 120.98 1buq n GLU 118 Ca 0.00 0.05 -0.10 0.00 0.66 0.00 0.00 57.16 57.77 1buq n GLU 118 Cb 0.00 -1.50 -0.14 0.00 0.27 0.00 0.00 31.44 30.07 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 -1.13 0.65 -0.21 5.31 4.81 -1.26 -3.90 118.16 122.43 1buq n LYS 119 Ca 0.12 0.22 0.05 0.00 -0.87 0.00 0.00 58.31 57.84 1buq n LYS 119 Cb 0.11 -1.72 0.16 0.00 0.02 0.00 0.00 35.03 33.60 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 -3.01 2.01 -1.17 3.14 3.02 -1.01 -4.86 115.26 113.38 1buq n ASN 120 Ca -0.22 -2.06 0.00 0.00 -0.03 0.00 0.00 54.58 52.27 1buq n ASN 120 Cb 1.08 -0.28 0.00 0.00 -0.61 0.00 0.00 39.78 39.97 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 0.47 0.00 -3.71 2.41 2.08 -1.21 0.16 119.36 119.55 1buq n ILE 121 Ca 0.12 0.00 -0.10 0.00 0.56 0.00 0.00 62.75 63.33 1buq n ILE 121 Cb 0.34 -1.37 -0.06 0.00 -0.75 0.00 0.00 39.64 37.81 1buq n ILE 121 CO 0.00 0.00 0.00 -1.00 0.56 0.00 0.00 176.55 176.11 1buq s HIS 122 N 1.19 -0.08 -0.48 1.39 3.76 -0.36 -4.51 115.29 116.21 1buq s HIS 122 Ca 0.00 -0.28 0.06 0.00 -0.15 0.00 0.00 55.06 54.69 1buq s HIS 122 Cb 0.00 0.14 0.18 0.00 1.11 0.00 0.00 32.58 34.02 1buq s HIS 122 CO 0.00 -0.64 0.63 0.00 -0.85 0.00 0.00 174.74 173.87 1buq s ALA 123 N -3.81 -1.41 -0.02 -1.40 0.00 -1.26 -4.18 121.76 109.68 1buq s ALA 123 Ca 0.04 -0.75 0.07 0.00 0.00 0.00 0.00 51.96 51.32 1buq s ALA 123 Cb 0.03 -2.48 -0.02 0.00 0.00 0.00 0.00 23.12 20.65 1buq s ALA 123 CO -0.12 -2.18 -0.24 0.20 0.00 0.00 0.00 175.76 173.42 1buq s GLY 124 N 0.87 1.31 0.00 0.00 0.00 -1.25 -5.08 107.32 103.17 1buq s GLY 124 Ca 0.28 -1.11 0.00 0.00 0.00 0.00 0.00 44.72 43.90 1buq s GLY 124 CO -0.08 -0.92 0.18 0.00 0.00 0.00 0.00 173.10 172.29