#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 3.03 -0.59 7.83 3.04 -1.26 -5.04 114.94 121.96 1buq s ASN 2 Ca 0.00 -0.58 -0.37 0.00 0.04 0.00 0.00 52.86 51.95 1buq s ASN 2 Cb 0.00 -1.40 -0.17 0.00 -1.54 0.00 0.00 41.25 38.14 1buq s ASN 2 CO 0.00 0.08 2.32 1.07 -3.04 0.00 0.00 177.10 177.53 1buq n THR 3 N 4.01 0.04 0.91 -5.21 5.66 -1.26 -4.70 114.28 113.73 1buq n THR 3 Ca -0.20 -0.12 0.09 0.00 -3.05 0.00 0.00 64.05 60.76 1buq n THR 3 Cb 0.52 -0.96 0.46 0.00 -1.55 0.00 0.00 70.33 68.80 1buq n THR 3 CO 0.00 0.00 0.00 -0.81 -3.05 0.00 0.00 175.07 171.21 1buq n PRO 4 N 8.05 0.35 0.19 1.09 -0.04 -1.26 -2.59 135.00 140.78 1buq n PRO 4 Ca 0.53 0.08 0.06 0.00 -0.04 0.00 0.00 63.50 64.14 1buq n PRO 4 Cb 0.09 -1.50 0.33 0.00 -0.04 0.00 0.00 33.50 32.38 1buq n PRO 4 CO 0.00 0.00 0.00 0.93 -0.04 0.00 0.00 175.50 176.39 1buq h GLU 5 N 0.00 0.00 0.00 0.54 5.08 -2.00 -2.56 114.58 115.64 1buq h GLU 5 Ca 0.00 0.00 -0.02 0.00 -1.00 0.00 0.00 59.36 58.34 1buq h GLU 5 Cb 0.11 0.00 -0.00 0.00 0.50 0.00 0.00 28.75 29.35 1buq h GLU 5 CO 0.00 0.36 -0.52 0.45 -1.00 0.00 0.00 179.01 178.29 1buq h HIS 6 N 0.00 0.00 -0.12 4.33 3.86 -1.87 -3.30 115.15 118.05 1buq h HIS 6 Ca -0.00 0.00 0.03 0.00 -1.16 0.00 0.00 60.37 59.24 1buq h HIS 6 Cb 0.91 0.00 -0.00 0.00 1.06 0.00 0.00 27.41 29.38 1buq h HIS 6 CO 0.00 0.10 0.45 0.52 0.86 0.00 0.00 177.93 179.86 1buq h MET 7 N -1.00 0.00 -0.08 2.45 2.86 -1.68 0.36 114.93 117.84 1buq h MET 7 Ca -0.02 0.00 -0.24 0.00 -2.06 0.00 0.00 59.70 57.37 1buq h MET 7 Cb 0.53 0.00 0.02 0.00 0.06 0.00 0.00 31.60 32.21 1buq h MET 7 CO -0.01 0.00 -0.91 1.15 1.06 0.00 0.00 176.91 178.20 1buq h THR 8 N 0.00 1.28 -0.87 2.22 2.02 -1.59 -3.14 112.91 112.84 1buq h THR 8 Ca 0.06 -2.11 0.19 0.00 0.77 0.00 0.00 66.41 65.31 1buq h THR 8 Cb 0.96 2.18 -0.11 0.00 -1.74 0.00 0.00 68.15 69.44 1buq h THR 8 CO -0.00 0.66 0.40 0.00 0.37 0.00 0.00 175.52 176.95 1buq h ALA 9 N 0.49 1.34 -0.24 6.16 0.00 -0.36 1.89 119.26 128.54 1buq h ALA 9 Ca -0.09 0.13 0.07 0.00 0.00 0.00 0.00 54.91 55.02 1buq h ALA 9 Cb 1.55 0.08 -0.01 0.00 0.00 0.00 0.00 17.79 19.41 1buq h ALA 9 CO 0.18 -0.23 0.36 0.28 0.00 0.00 0.00 179.25 179.84 1buq h VAL 10 N 0.49 0.27 0.09 0.00 2.07 -1.55 0.49 116.25 118.11 1buq h VAL 10 Ca 0.51 0.00 -0.32 0.00 0.82 0.00 0.00 66.70 67.71 1buq h VAL 10 Cb 0.87 0.69 -0.02 0.00 -1.52 0.00 0.00 31.29 31.31 1buq h VAL 10 CO -0.45 0.00 -1.76 0.58 0.02 0.00 0.00 177.57 175.95 1buq h VAL 11 N 0.00 0.72 0.00 2.57 2.07 0.27 -3.07 116.25 118.81 1buq h VAL 11 Ca 0.12 -2.30 0.00 0.00 0.82 0.00 0.00 66.70 65.34 1buq h VAL 11 Cb 0.84 2.43 0.00 0.00 -1.52 0.00 0.00 31.29 33.04 1buq h VAL 11 CO -0.00 0.72 0.00 1.67 0.02 0.00 0.00 177.57 179.98 1buq n GLN 12 N -3.78 0.00 -0.32 1.57 7.27 -0.10 -1.33 117.38 120.70 1buq n GLN 12 Ca -0.32 0.32 0.18 0.00 0.07 0.00 0.00 57.00 57.25 1buq n GLN 12 Cb 0.94 -1.28 0.35 0.00 2.41 0.00 0.00 30.24 32.66 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 0.09 -0.52 3.69 3.08 -1.22 1.32 114.38 120.83 1buq h ARG 13 Ca 0.00 -0.01 0.10 0.00 0.07 0.00 0.00 59.98 60.15 1buq h ARG 13 Cb 0.00 -0.02 -0.09 0.00 0.08 0.00 0.00 29.97 29.94 1buq h ARG 13 CO 0.00 0.06 0.00 -0.92 -1.07 0.00 0.00 179.97 178.04 1buq h TYR 14 N 0.10 -0.03 0.13 3.04 3.20 -1.42 0.25 116.97 122.24 1buq h TYR 14 Ca 0.63 0.04 -0.22 0.00 3.14 0.00 0.00 58.73 62.32 1buq h TYR 14 Cb 1.39 0.09 0.01 0.00 1.54 0.00 0.00 36.73 39.77 1buq h TYR 14 CO -0.30 -0.12 -1.04 0.28 -1.64 0.00 0.00 178.16 175.34 1buq h VAL 15 N 0.12 1.33 -1.05 1.81 2.07 0.23 -2.56 116.25 118.21 1buq h VAL 15 Ca 0.27 -2.49 0.28 0.00 0.82 0.00 0.00 66.70 65.58 1buq h VAL 15 Cb 0.41 3.02 -0.11 0.00 -1.52 0.00 0.00 31.29 33.08 1buq h VAL 15 CO -0.44 0.71 0.65 0.00 0.02 0.00 0.00 177.57 178.51 1buq h ALA 16 N 0.03 2.10 -0.12 1.67 0.00 0.16 2.06 119.26 125.16 1buq h ALA 16 Ca -0.20 0.10 -0.18 0.00 0.00 0.00 0.00 54.91 54.63 1buq h ALA 16 Cb 1.69 0.06 -0.00 0.00 0.00 0.00 0.00 17.79 19.54 1buq h ALA 16 CO 0.12 -0.58 -0.69 0.00 0.00 0.00 0.00 179.25 178.10 1buq h ALA 17 N 1.68 0.58 0.95 0.00 0.00 -0.55 -0.63 119.26 121.30 1buq h ALA 17 Ca 0.65 -0.58 -0.05 0.00 0.00 0.00 0.00 54.91 54.94 1buq h ALA 17 Cb 1.55 -0.06 0.01 0.00 0.00 0.00 0.00 17.79 19.29 1buq h ALA 17 CO -0.41 0.73 -0.46 -0.07 0.00 0.00 0.00 179.25 179.05 1buq h LEU 18 N 0.35 -1.08 -0.83 0.00 3.38 0.34 2.61 115.31 120.09 1buq h LEU 18 Ca -0.02 0.04 0.12 0.00 0.09 0.00 0.00 57.88 58.11 1buq h LEU 18 Cb 1.26 0.28 -0.08 0.00 0.09 0.00 0.00 40.66 42.21 1buq h LEU 18 CO 0.12 -0.75 0.44 -1.13 0.09 0.00 0.00 178.44 177.21 1buq h ASN 19 N -1.33 0.57 -0.20 -0.43 -0.73 0.23 0.26 115.58 113.96 1buq h ASN 19 Ca -0.13 0.07 0.00 0.00 1.87 0.00 0.00 56.30 58.11 1buq h ASN 19 Cb 0.98 -0.03 0.00 0.00 0.27 0.00 0.00 38.32 39.54 1buq h ASN 19 CO 0.21 0.28 0.00 0.00 -0.37 0.00 0.00 177.43 177.56 1buq n ALA 20 N -2.41 2.51 -3.74 1.57 0.00 -0.25 -4.91 120.51 113.28 1buq n ALA 20 Ca 0.15 -0.52 -0.24 0.00 0.00 0.00 0.00 53.44 52.83 1buq n ALA 20 Cb 0.36 -1.07 0.04 0.00 0.00 0.00 0.00 19.45 18.78 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 -0.38 2.73 0.00 0.00 0.56 -4.88 105.19 104.31 1buq n GLY 21 Ca 0.15 0.16 -0.38 0.00 0.00 0.00 0.00 46.02 45.95 1buq n GLY 21 CO 0.00 0.00 0.00 1.34 0.00 0.00 0.00 173.32 174.66 1buq n ASP 22 N -2.99 6.72 -0.21 1.61 2.03 0.75 -4.79 116.55 119.67 1buq n ASP 22 Ca -0.17 -3.71 0.01 0.00 0.52 0.00 0.00 54.79 51.44 1buq n ASP 22 Cb 0.62 -1.01 0.12 0.00 -0.72 0.00 0.00 41.12 40.13 1buq n ASP 22 CO 0.00 0.00 0.00 0.25 -1.92 0.00 0.00 177.20 175.53 1buq h LEU 23 N 3.75 0.16 -0.90 -2.67 5.85 -1.90 0.14 115.31 119.74 1buq h LEU 23 Ca 0.45 0.09 0.24 0.00 0.84 0.00 0.00 57.88 59.50 1buq h LEU 23 Cb 0.34 0.09 -0.13 0.00 0.37 0.00 0.00 40.66 41.33 1buq h LEU 23 CO 1.13 0.09 0.36 -0.78 -0.34 0.00 0.00 178.44 178.90 1buq h ASP 24 N 0.37 0.24 0.79 1.25 3.58 -1.97 1.17 116.42 121.85 1buq h ASP 24 Ca 0.33 0.17 -0.15 0.00 0.42 0.00 0.00 57.03 57.80 1buq h ASP 24 Cb 0.44 0.18 -0.02 0.00 1.72 0.00 0.00 39.33 41.65 1buq h ASP 24 CO -0.35 -0.07 -0.73 1.23 -2.88 0.00 0.00 179.24 176.44 1buq h GLY 25 N 0.32 0.00 0.83 -0.78 0.00 -1.21 -2.68 103.07 99.55 1buq h GLY 25 Ca 0.58 0.00 -0.04 0.00 0.00 0.00 0.00 47.33 47.87 1buq h GLY 25 CO -0.58 0.00 -0.40 -2.22 0.00 0.00 0.00 176.54 173.34 1buq h ILE 26 N 0.00 0.01 -1.03 2.60 2.04 0.30 -0.17 117.51 121.25 1buq h ILE 26 Ca -0.01 -0.18 0.26 0.00 1.00 0.00 0.00 64.86 65.93 1buq h ILE 26 Cb 1.32 0.01 -0.09 0.00 -0.74 0.00 0.00 36.82 37.32 1buq h ILE 26 CO 0.09 0.00 0.67 0.58 0.00 0.00 0.00 178.15 179.49 1buq h VAL 27 N -1.30 0.54 -0.92 1.67 2.07 -0.67 1.81 116.25 119.45 1buq h VAL 27 Ca -0.11 -0.13 0.01 0.00 0.82 0.00 0.00 66.70 67.29 1buq h VAL 27 Cb 0.85 0.14 -0.05 0.00 -1.52 0.00 0.00 31.29 30.72 1buq h VAL 27 CO 0.19 0.07 0.61 0.00 0.02 0.00 0.00 177.57 178.45 1buq h ALA 28 N 1.60 1.17 0.00 1.67 0.00 -1.03 0.10 119.26 122.78 1buq h ALA 28 Ca 0.57 -0.07 -0.00 0.00 0.00 0.00 0.00 54.91 55.41 1buq h ALA 28 Cb 1.50 -0.38 -0.00 0.00 0.00 0.00 0.00 17.79 18.91 1buq h ALA 28 CO -0.26 0.57 -0.01 1.25 0.00 0.00 0.00 179.25 180.81 1buq h LEU 29 N 1.25 0.00 -9.71 0.00 5.85 0.43 -3.44 115.31 109.70 1buq h LEU 29 Ca 0.34 0.00 -0.62 0.00 0.84 0.00 0.00 57.88 58.43 1buq h LEU 29 Cb -0.14 0.00 -0.06 0.00 0.37 0.00 0.00 40.66 40.83 1buq h LEU 29 CO -0.07 0.01 -0.32 -0.36 -0.34 0.00 0.00 178.44 177.36 1buq s PHE 30 N -3.42 3.64 0.98 1.25 0.40 0.14 -1.28 117.98 119.69 1buq s PHE 30 Ca 0.04 0.76 -0.14 0.00 -0.60 0.00 0.00 56.93 56.99 1buq s PHE 30 Cb 0.07 -2.12 0.14 0.00 0.51 0.00 0.00 43.02 41.62 1buq s PHE 30 CO 0.61 0.64 0.21 0.00 0.70 0.00 0.00 175.22 177.38 1buq n ALA 31 N 1.55 -0.83 0.23 5.36 0.00 0.46 -4.79 120.51 122.49 1buq n ALA 31 Ca -0.14 -1.00 0.11 0.00 0.00 0.00 0.00 53.44 52.41 1buq n ALA 31 Cb 0.53 -0.86 0.54 0.00 0.00 0.00 0.00 19.45 19.65 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 -2.54 0.00 -0.94 0.00 5.19 -1.87 -3.30 116.42 112.97 1buq h ASP 32 Ca -0.26 0.00 -0.35 0.00 -0.62 0.00 0.00 57.03 55.81 1buq h ASP 32 Cb 0.79 0.00 -0.34 0.00 0.18 0.00 0.00 39.33 39.96 1buq h ASP 32 CO 0.16 0.20 -1.00 -0.90 -3.12 0.00 0.00 179.24 174.58 1buq n ASP 33 N -3.45 0.50 -4.54 6.45 5.75 -1.26 -2.82 116.55 117.17 1buq n ASP 33 Ca -0.00 -2.77 -0.30 0.00 -0.01 0.00 0.00 54.79 51.71 1buq n ASP 33 Cb 0.38 -0.12 0.21 0.00 -1.03 0.00 0.00 41.12 40.56 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 -0.08 -2.10 -2.44 2.12 0.00 -1.23 -2.92 120.51 113.86 1buq n ALA 34 Ca 0.09 -0.92 -0.32 0.00 0.00 0.00 0.00 53.44 52.30 1buq n ALA 34 Cb 0.79 -2.05 -0.14 0.00 0.00 0.00 0.00 19.45 18.05 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 -2.49 2.80 0.32 0.00 -4.23 0.34 -1.39 115.64 110.98 1buq s THR 35 Ca 0.67 -0.89 0.04 0.00 -1.18 0.00 0.00 61.69 60.33 1buq s THR 35 Cb -0.24 -2.09 -0.06 0.00 1.34 0.00 0.00 72.50 71.45 1buq s THR 35 CO 0.62 0.54 0.06 -0.69 -0.54 0.00 0.00 174.62 174.62 1buq s VAL 36 N -0.74 1.13 -0.14 2.29 1.01 -0.95 0.19 120.40 123.19 1buq s VAL 36 Ca 0.12 -2.00 -0.04 0.00 0.00 0.00 0.00 61.98 60.06 1buq s VAL 36 Cb -0.10 -2.77 0.06 0.00 0.00 0.00 0.00 36.38 33.56 1buq s VAL 36 CO 0.01 0.00 0.11 -1.61 0.00 0.00 0.00 175.10 173.61 1buq s GLU 37 N -3.90 0.05 -0.28 2.72 2.02 -0.79 -1.64 118.70 116.88 1buq s GLU 37 Ca 0.36 0.14 -0.25 0.00 0.02 0.00 0.00 54.97 55.24 1buq s GLU 37 Cb 0.08 -1.26 0.12 0.00 0.10 0.00 0.00 34.13 33.18 1buq s GLU 37 CO 0.15 -0.55 1.05 0.34 0.02 0.00 0.00 175.26 176.27 1buq s ASP 38 N 2.20 -0.44 0.00 -0.19 -1.08 0.11 -1.78 116.67 115.49 1buq s ASP 38 Ca 0.04 0.84 0.00 0.00 -0.52 0.00 0.00 52.55 52.91 1buq s ASP 38 Cb -0.15 0.86 0.00 0.00 -1.46 0.00 0.00 42.92 42.17 1buq s ASP 38 CO -0.08 -0.15 0.15 -0.81 0.52 0.00 0.00 175.17 174.80 1buq n PRO 39 N 2.20 0.00 -2.89 4.34 -0.04 -1.26 -4.24 135.00 133.11 1buq n PRO 39 Ca -0.12 0.09 -0.13 0.00 -0.04 0.00 0.00 63.50 63.29 1buq n PRO 39 Cb 0.56 -0.71 0.02 0.00 -0.04 0.00 0.00 33.50 33.33 1buq n PRO 39 CO 0.00 0.00 0.00 1.33 -0.04 0.00 0.00 175.50 176.79 1buq n VAL 40 N -0.76 -0.17 -2.63 0.52 0.24 -1.26 -4.59 118.33 109.67 1buq n VAL 40 Ca 0.00 -2.41 -0.03 0.00 -2.04 0.00 0.00 64.34 59.86 1buq n VAL 40 Cb 0.00 0.53 0.02 0.00 -1.47 0.00 0.00 33.84 32.93 1buq n VAL 40 CO 0.00 0.00 0.00 0.61 -2.14 0.00 0.00 176.83 175.30 1buq n GLY 41 N 1.15 -0.16 1.88 7.63 0.00 -1.26 -4.99 105.19 109.44 1buq n GLY 41 Ca 0.13 -0.05 -0.06 0.00 0.00 0.00 0.00 46.02 46.04 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 -0.54 -2.20 -3.03 1.61 7.64 -1.26 -4.99 113.62 110.85 1buq n SER 42 Ca -0.17 -0.22 -0.20 0.00 1.01 0.00 0.00 58.87 59.28 1buq n SER 42 Cb 0.67 -2.13 -0.03 0.00 -1.01 0.00 0.00 64.21 61.72 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 -2.10 1.80 -1.80 1.43 1.02 -1.26 -5.02 120.64 114.70 1buq n GLU 43 Ca -0.09 -3.88 -0.28 0.00 -0.02 0.00 0.00 57.16 52.89 1buq n GLU 43 Cb 0.56 -1.86 0.20 0.00 -0.02 0.00 0.00 31.44 30.32 1buq n GLU 43 CO 0.00 0.00 0.00 -0.35 1.18 0.00 0.00 177.13 177.96 1buq n PRO 44 N 0.05 -1.24 -3.33 3.49 -0.04 -1.25 -0.71 135.00 131.97 1buq n PRO 44 Ca 0.26 -1.95 -0.12 0.00 -0.04 0.00 0.00 63.50 61.65 1buq n PRO 44 Cb 0.59 -1.30 -0.07 0.00 -0.04 0.00 0.00 33.50 32.69 1buq n PRO 44 CO 0.00 0.00 0.00 1.03 -0.04 0.00 0.00 175.50 176.49 1buq s ARG 45 N -5.76 0.51 0.35 0.54 1.81 -0.65 -4.83 118.95 110.92 1buq s ARG 45 Ca 0.72 -0.25 -0.02 0.00 -1.72 0.00 0.00 55.73 54.46 1buq s ARG 45 Cb -0.02 -0.45 -0.04 0.00 -0.45 0.00 0.00 34.95 34.00 1buq s ARG 45 CO 0.50 -1.10 0.58 -1.54 -0.68 0.00 0.00 175.30 173.06 1buq s SER 46 N 2.11 6.33 0.00 0.23 1.04 -1.26 -2.25 113.70 119.92 1buq s SER 46 Ca 0.12 0.59 0.00 0.00 0.48 0.00 0.00 55.95 57.15 1buq s SER 46 Cb -0.13 -2.09 0.00 0.00 0.10 0.00 0.00 66.02 63.90 1buq s SER 46 CO -0.20 -0.30 0.00 0.61 0.98 0.00 0.00 173.24 174.32 1buq n GLY 47 N -1.59 -1.91 0.27 7.32 0.00 -0.49 -4.22 105.19 104.57 1buq n GLY 47 Ca -0.03 -1.71 -0.22 0.00 0.00 0.00 0.00 46.02 44.06 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 1.32 0.17 2.61 -1.04 -1.13 -3.34 114.28 112.88 1buq n THR 48 Ca 0.00 -0.23 0.18 0.00 -2.04 0.00 0.00 64.05 61.96 1buq n THR 48 Cb 0.00 -1.90 0.73 0.00 -1.82 0.00 0.00 70.33 67.35 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 -0.84 1.87 0.00 2.41 0.00 -1.88 0.19 119.26 121.01 1buq h ALA 49 Ca -0.49 -0.01 -0.11 0.00 0.00 0.00 0.00 54.91 54.30 1buq h ALA 49 Cb 1.40 0.02 -0.02 0.00 0.00 0.00 0.00 17.79 19.19 1buq h ALA 49 CO -0.30 -0.60 -0.90 0.00 0.00 0.00 0.00 179.25 177.46 1buq n ALA 50 N -2.14 0.62 -0.27 0.00 0.00 -1.26 -2.36 120.51 115.10 1buq n ALA 50 Ca 0.04 -0.47 0.03 0.00 0.00 0.00 0.00 53.44 53.05 1buq n ALA 50 Cb 0.59 -0.24 0.16 0.00 0.00 0.00 0.00 19.45 19.96 1buq n ALA 50 CO 0.00 0.00 0.00 0.82 0.00 0.00 0.00 177.50 178.32 1buq h ILE 51 N -1.00 0.82 -0.07 0.00 2.04 -1.40 0.14 117.51 118.04 1buq h ILE 51 Ca -0.17 -0.22 -0.04 0.00 1.00 0.00 0.00 64.86 65.43 1buq h ILE 51 Cb 0.90 0.13 -0.00 0.00 -0.74 0.00 0.00 36.82 37.11 1buq h ILE 51 CO -0.10 0.12 -0.09 -0.09 0.00 0.00 0.00 178.15 177.98 1buq h ARG 52 N 0.64 0.19 -0.94 2.37 2.43 -0.82 0.58 114.38 118.83 1buq h ARG 52 Ca 0.39 -0.11 0.23 0.00 -0.81 0.00 0.00 59.98 59.68 1buq h ARG 52 Cb 0.44 0.01 -0.07 0.00 -0.42 0.00 0.00 29.97 29.93 1buq h ARG 52 CO -0.29 0.65 0.63 0.93 -1.51 0.00 0.00 179.97 180.38 1buq h GLU 53 N -0.25 0.31 0.00 0.20 5.08 -0.94 1.77 114.58 120.75 1buq h GLU 53 Ca 0.01 -0.02 0.00 0.00 -1.00 0.00 0.00 59.36 58.35 1buq h GLU 53 Cb 0.62 -0.07 0.00 0.00 0.50 0.00 0.00 28.75 29.80 1buq h GLU 53 CO 0.02 0.21 0.00 0.34 -1.00 0.00 0.00 179.01 178.58 1buq n PHE 54 N -4.48 0.00 -0.23 4.33 7.35 0.41 -2.22 117.46 122.62 1buq n PHE 54 Ca 0.20 0.00 0.31 0.00 -0.76 0.00 0.00 57.45 57.21 1buq n PHE 54 Cb 0.80 -0.41 0.62 0.00 0.35 0.00 0.00 39.48 40.85 1buq n PHE 54 CO 0.00 0.00 0.00 0.74 -0.76 0.00 0.00 176.76 176.74 1buq h PHE 55 N 0.00 0.00 0.08 -5.13 -1.00 0.35 0.42 116.94 111.65 1buq h PHE 55 Ca 0.00 0.00 -0.00 0.00 2.81 0.00 0.00 57.97 60.78 1buq h PHE 55 Cb 0.00 0.00 0.00 0.00 3.61 0.00 0.00 35.95 39.56 1buq h PHE 55 CO 0.00 0.00 -0.04 0.00 -1.61 0.00 0.00 178.31 176.66 1buq h ALA 56 N 0.98 -0.11 -1.24 2.45 0.00 0.26 -2.74 119.26 118.87 1buq h ALA 56 Ca 0.49 -0.28 0.36 0.00 0.00 0.00 0.00 54.91 55.49 1buq h ALA 56 Cb 2.48 0.04 -0.10 0.00 0.00 0.00 0.00 17.79 20.22 1buq h ALA 56 CO -0.01 -0.19 0.82 -0.97 0.00 0.00 0.00 179.25 178.91 1buq h ASN 57 N -0.86 0.26 0.29 0.00 -0.73 0.29 2.13 115.58 116.96 1buq h ASN 57 Ca -0.01 0.08 -0.15 0.00 1.87 0.00 0.00 56.30 58.09 1buq h ASN 57 Cb 0.59 0.05 -0.01 0.00 0.27 0.00 0.00 38.32 39.22 1buq h ASN 57 CO 0.02 -0.04 -0.60 -1.28 -0.37 0.00 0.00 177.43 175.16 1buq h SER 58 N 0.18 0.35 0.56 1.15 0.87 -1.38 -3.01 113.55 112.27 1buq h SER 58 Ca 0.70 -0.20 -0.22 0.00 -1.23 0.00 0.00 61.79 60.83 1buq h SER 58 Cb 2.20 -0.10 -0.01 0.00 -0.44 0.00 0.00 62.40 64.05 1buq h SER 58 CO -0.27 0.87 -0.99 0.25 -0.53 0.00 0.00 176.83 176.16 1buq h LEU 59 N 0.23 0.35 -2.08 2.23 5.85 0.35 -3.11 115.31 119.13 1buq h LEU 59 Ca -0.01 -0.31 -0.01 0.00 0.84 0.00 0.00 57.88 58.39 1buq h LEU 59 Cb 1.11 -0.11 -0.00 0.00 0.37 0.00 0.00 40.66 42.03 1buq h LEU 59 CO 0.10 1.15 -0.07 0.11 -0.34 0.00 0.00 178.44 179.39 1buq h LYS 60 N 0.12 0.00 -5.94 1.25 1.57 -0.05 -3.40 116.57 110.12 1buq h LYS 60 Ca -0.07 0.00 -0.57 0.00 -1.87 0.00 0.00 60.65 58.14 1buq h LYS 60 Cb 1.65 0.00 -0.06 0.00 0.08 0.00 0.00 32.23 33.90 1buq h LYS 60 CO 0.16 0.07 -0.04 -1.17 -0.57 0.00 0.00 179.45 177.90 1buq s LEU 61 N -8.03 4.34 -1.16 2.94 0.20 -1.15 -4.95 118.68 110.87 1buq s LEU 61 Ca -0.04 1.04 -0.23 0.00 0.69 0.00 0.00 54.13 55.58 1buq s LEU 61 Cb 0.15 -2.87 -0.11 0.00 -0.43 0.00 0.00 46.19 42.92 1buq s LEU 61 CO 0.61 0.01 1.97 -2.16 -0.29 0.00 0.00 176.35 176.49 1buq s PRO 62 N 0.36 2.25 0.04 0.98 0.04 -1.26 -4.91 135.00 132.51 1buq s PRO 62 Ca 0.31 -1.00 0.05 0.00 0.04 0.00 0.00 61.00 60.40 1buq s PRO 62 Cb -0.17 -5.19 -0.04 0.00 0.04 0.00 0.00 34.50 29.15 1buq s PRO 62 CO 0.15 -4.25 -0.07 -0.51 0.04 0.00 0.00 177.00 172.36 1buq s LEU 63 N 12.13 3.17 -0.16 -3.56 1.43 -1.26 -3.57 118.68 126.85 1buq s LEU 63 Ca 0.71 -0.22 -0.18 0.00 -1.03 0.00 0.00 54.13 53.41 1buq s LEU 63 Cb -0.02 -1.87 -0.04 0.00 0.03 0.00 0.00 46.19 44.29 1buq s LEU 63 CO 0.14 0.24 0.49 0.00 0.23 0.00 0.00 176.35 177.45 1buq s ALA 64 N -1.10 3.51 -0.23 4.21 0.00 -0.56 -4.82 121.76 122.78 1buq s ALA 64 Ca 0.19 -0.32 -0.03 0.00 0.00 0.00 0.00 51.96 51.81 1buq s ALA 64 Cb -0.11 -2.73 0.01 0.00 0.00 0.00 0.00 23.12 20.28 1buq s ALA 64 CO 0.11 -0.24 -0.05 0.08 0.00 0.00 0.00 175.76 175.65 1buq s VAL 65 N 1.18 3.13 -0.27 0.00 1.01 -1.26 -2.33 120.40 121.87 1buq s VAL 65 Ca 0.25 -0.72 -0.01 0.00 0.00 0.00 0.00 61.98 61.50 1buq s VAL 65 Cb -0.15 -2.48 0.14 0.00 0.00 0.00 0.00 36.38 33.88 1buq s VAL 65 CO 0.10 0.34 0.36 -0.70 0.00 0.00 0.00 175.10 175.19 1buq s GLU 66 N 1.42 0.35 1.03 2.72 2.12 -1.23 -4.71 118.70 120.38 1buq s GLU 66 Ca 0.04 0.23 -0.22 0.00 0.36 0.00 0.00 54.97 55.37 1buq s GLU 66 Cb -0.15 -0.52 -0.04 0.00 0.26 0.00 0.00 34.13 33.68 1buq s GLU 66 CO -0.04 -0.86 -0.72 1.28 -0.54 0.00 0.00 175.26 174.38 1buq n LEU 67 N 5.35 -2.57 0.00 2.70 4.32 -1.26 -3.78 117.00 121.76 1buq n LEU 67 Ca -0.02 -0.09 0.00 0.00 -0.02 0.00 0.00 56.01 55.88 1buq n LEU 67 Cb 0.49 -0.70 0.00 0.00 -1.62 0.00 0.00 43.42 41.59 1buq n LEU 67 CO 0.02 -2.76 0.00 0.35 -1.22 0.00 0.00 177.39 173.79 1buq n THR 68 N -3.93 0.00 0.00 -5.08 -2.24 -1.26 -4.83 114.28 96.94 1buq n THR 68 Ca -0.00 0.00 0.00 0.00 -2.27 0.00 0.00 64.05 61.78 1buq n THR 68 Cb 0.64 0.00 0.00 0.00 -2.10 0.00 0.00 70.33 68.87 1buq n THR 68 CO 0.00 0.00 0.00 0.00 -0.57 0.00 0.00 175.07 174.50 1buq n GLN 69 N -0.77 2.40 -4.84 -0.78 10.64 -1.26 -4.96 117.38 117.80 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 -0.15 0.00 -0.86 0.00 0.00 30.24 29.23 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 3.31 0.52 2.61 2.12 -1.26 -5.06 118.70 120.93 1buq s GLU 70 Ca 0.00 -0.71 -0.23 0.00 0.36 0.00 0.00 54.97 54.39 1buq s GLU 70 Cb 0.00 -2.58 -0.06 0.00 0.26 0.00 0.00 34.13 31.75 1buq s GLU 70 CO 0.00 0.23 1.40 0.28 -0.54 0.00 0.00 175.26 176.63 1buq n VAL 71 N 3.48 3.51 -4.60 3.70 0.31 -1.26 -4.80 118.33 118.66 1buq n VAL 71 Ca -0.18 -0.50 -0.33 0.00 -0.01 0.00 0.00 64.34 63.32 1buq n VAL 71 Cb 0.53 -1.75 -0.13 0.00 -0.91 0.00 0.00 33.84 31.58 1buq n VAL 71 CO 0.00 0.00 0.00 -0.13 -1.32 0.00 0.00 176.83 175.38 1buq s ARG 72 N -2.75 3.52 0.05 5.55 0.52 0.29 -4.97 118.95 121.15 1buq s ARG 72 Ca 0.68 -0.61 -0.01 0.00 -0.52 0.00 0.00 55.73 55.28 1buq s ARG 72 Cb -0.42 -2.76 -0.04 0.00 0.52 0.00 0.00 34.95 32.25 1buq s ARG 72 CO 0.52 0.23 -0.03 0.00 0.02 0.00 0.00 175.30 176.04 1buq s ALA 73 N 0.34 0.45 0.00 2.13 0.00 -1.26 0.19 121.76 123.61 1buq s ALA 73 Ca -0.08 -1.08 0.00 0.00 0.00 0.00 0.00 51.96 50.81 1buq s ALA 73 Cb -0.15 0.24 0.00 0.00 0.00 0.00 0.00 23.12 23.20 1buq s ALA 73 CO 0.04 -0.31 0.00 0.28 0.00 0.00 0.00 175.76 175.77 1buq n VAL 74 N 0.44 0.00 0.00 0.00 0.31 -1.07 -4.92 118.33 113.09 1buq n VAL 74 Ca -0.16 0.00 0.00 0.00 -0.01 0.00 0.00 64.34 64.17 1buq n VAL 74 Cb 0.60 0.00 0.00 0.00 -0.91 0.00 0.00 33.84 33.53 1buq n VAL 74 CO 0.00 0.00 0.00 0.00 -1.32 0.00 0.00 176.83 175.51 1buq n ALA 75 N -3.00 0.00 -1.35 3.52 0.00 -1.26 -3.86 120.51 114.55 1buq n ALA 75 Ca 0.00 0.00 0.01 0.00 0.00 0.00 0.00 53.44 53.45 1buq n ALA 75 Cb 0.00 0.00 0.21 0.00 0.00 0.00 0.00 19.45 19.66 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 0.00 2.60 -0.11 0.00 3.02 -1.26 -4.91 115.26 114.59 1buq n ASN 76 Ca 0.00 -3.59 0.00 0.00 -0.03 0.00 0.00 54.58 50.96 1buq n ASN 76 Cb 0.00 -0.58 0.00 0.00 -0.61 0.00 0.00 39.78 38.59 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 -1.05 0.47 0.00 3.52 1.02 -1.25 0.26 120.64 123.61 1buq n GLU 77 Ca 0.27 0.00 0.00 0.00 -0.02 0.00 0.00 57.16 57.41 1buq n GLU 77 Cb 0.92 0.00 0.00 0.00 -0.02 0.00 0.00 31.44 32.34 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 -3.53 0.62 0.00 -0.72 -2.61 120.51 111.28 1buq n ALA 78 Ca 0.00 0.00 -0.21 0.00 0.00 0.00 0.00 53.44 53.23 1buq n ALA 78 Cb 0.00 0.00 -0.16 0.00 0.00 0.00 0.00 19.45 19.29 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 -1.35 0.85 0.06 0.00 0.00 0.50 0.25 121.76 122.07 1buq s ALA 79 Ca 0.00 -0.17 -0.14 0.00 0.00 0.00 0.00 51.96 51.64 1buq s ALA 79 Cb 0.00 -0.44 0.02 0.00 0.00 0.00 0.00 23.12 22.70 1buq s ALA 79 CO 0.00 0.04 0.32 -0.59 0.00 0.00 0.00 175.76 175.54 1buq s PHE 80 N 0.76 -0.12 0.10 0.00 -0.71 0.70 0.10 117.98 118.82 1buq s PHE 80 Ca -0.12 -0.06 0.03 0.00 -1.04 0.00 0.00 56.93 55.74 1buq s PHE 80 Cb -0.14 0.12 -0.04 0.00 -1.21 0.00 0.00 43.02 41.75 1buq s PHE 80 CO 0.01 -0.54 -0.09 0.00 -1.34 0.00 0.00 175.22 173.25 1buq s ALA 81 N -2.84 1.12 0.04 1.99 0.00 -1.26 0.25 121.76 121.06 1buq s ALA 81 Ca -0.03 -1.24 -0.00 0.00 0.00 0.00 0.00 51.96 50.69 1buq s ALA 81 Cb 0.00 0.05 0.00 0.00 0.00 0.00 0.00 23.12 23.17 1buq s ALA 81 CO -0.05 -0.07 0.06 1.97 0.00 0.00 0.00 175.76 177.66 1buq n PHE 82 N 0.39 -0.59 -5.17 0.00 1.16 -1.18 -4.23 117.46 107.85 1buq n PHE 82 Ca -0.15 -0.25 -0.29 0.00 -1.87 0.00 0.00 57.45 54.89 1buq n PHE 82 Cb 0.58 0.06 -0.16 0.00 -1.61 0.00 0.00 39.48 38.36 1buq n PHE 82 CO 0.00 0.00 0.00 0.95 -1.87 0.00 0.00 176.76 175.84 1buq s THR 83 N -2.50 1.86 -0.24 1.97 -4.23 -1.25 -3.71 115.64 107.54 1buq s THR 83 Ca 0.03 -1.01 -0.00 0.00 -1.18 0.00 0.00 61.69 59.52 1buq s THR 83 Cb -0.00 -1.54 0.03 0.00 1.34 0.00 0.00 72.50 72.32 1buq s THR 83 CO 0.02 0.52 -0.09 -0.69 -0.54 0.00 0.00 174.62 173.84 1buq s VAL 84 N -0.56 2.63 -0.33 2.29 1.01 -0.70 -3.58 120.40 121.16 1buq s VAL 84 Ca 0.09 -1.11 0.01 0.00 0.00 0.00 0.00 61.98 60.98 1buq s VAL 84 Cb -0.09 -2.33 0.10 0.00 0.00 0.00 0.00 36.38 34.06 1buq s VAL 84 CO -0.01 0.22 0.08 -0.94 0.00 0.00 0.00 175.10 174.45 1buq s SER 85 N 1.28 4.35 0.14 3.32 1.04 -0.98 0.19 113.70 123.03 1buq s SER 85 Ca -0.00 -1.89 0.00 0.00 0.48 0.00 0.00 55.95 54.53 1buq s SER 85 Cb -0.17 -1.20 0.00 0.00 0.10 0.00 0.00 66.02 64.75 1buq s SER 85 CO -0.06 -0.40 0.00 2.22 0.98 0.00 0.00 173.24 175.98 1buq n PHE 86 N 4.55 -1.40 -3.90 5.02 -1.74 -1.08 -1.50 117.46 117.41 1buq n PHE 86 Ca 0.01 0.00 -0.10 0.00 -0.56 0.00 0.00 57.45 56.80 1buq n PHE 86 Cb 0.42 0.00 -0.10 0.00 1.52 0.00 0.00 39.48 41.32 1buq n PHE 86 CO 0.00 0.00 0.00 -2.00 -0.56 0.00 0.00 176.76 174.20 1buq s GLU 87 N 0.18 0.53 0.19 3.97 2.12 -1.23 -3.90 118.70 120.55 1buq s GLU 87 Ca 0.00 -0.56 0.02 0.00 0.36 0.00 0.00 54.97 54.79 1buq s GLU 87 Cb 0.00 0.21 0.02 0.00 0.26 0.00 0.00 34.13 34.62 1buq s GLU 87 CO 0.00 -0.13 0.18 1.19 -0.54 0.00 0.00 175.26 175.96 1buq n PHE 88 N 1.16 -1.61 -0.09 5.30 3.72 -0.94 -4.95 117.46 120.05 1buq n PHE 88 Ca -0.21 -0.79 -0.08 0.00 -0.05 0.00 0.00 57.45 56.32 1buq n PHE 88 Cb 0.57 -0.16 -0.02 0.00 -0.94 0.00 0.00 39.48 38.92 1buq n PHE 88 CO 0.00 0.00 0.00 -0.56 -0.05 0.00 0.00 176.76 176.15 1buq h GLN 89 N 0.00 -0.28 0.00 -1.08 3.07 -2.04 -3.34 115.11 111.44 1buq h GLN 89 Ca -0.11 0.02 0.00 0.00 0.09 0.00 0.00 58.65 58.65 1buq h GLN 89 Cb 0.44 0.06 0.00 0.00 0.08 0.00 0.00 27.48 28.06 1buq h GLN 89 CO 0.17 -0.19 0.00 0.41 0.09 0.00 0.00 178.83 179.32 1buq n GLY 90 N -1.41 -0.70 2.94 0.06 0.00 -1.26 -5.09 105.19 99.72 1buq n GLY 90 Ca -0.00 0.00 -0.18 0.00 0.00 0.00 0.00 46.02 45.84 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 -0.02 0.80 -3.65 1.61 1.74 -1.25 -5.13 116.66 110.76 1buq n ARG 91 Ca 0.00 -2.53 -0.15 0.00 -0.77 0.00 0.00 57.85 54.40 1buq n ARG 91 Cb 0.34 0.09 -0.14 0.00 -1.02 0.00 0.00 32.46 31.73 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 -3.84 0.11 0.03 5.56 0.00 -1.26 -2.22 119.74 118.12 1buq s LYS 92 Ca 0.33 0.63 0.09 0.00 0.00 0.00 0.00 55.97 57.02 1buq s LYS 92 Cb -0.03 -0.24 -0.03 0.00 0.00 0.00 0.00 37.83 37.54 1buq s LYS 92 CO 0.21 -0.33 -0.26 0.95 0.00 0.00 0.00 175.35 175.92 1buq s THR 93 N 2.37 2.09 0.34 3.79 -4.23 -1.25 -3.99 115.64 114.75 1buq s THR 93 Ca 0.03 -1.31 0.05 0.00 -1.18 0.00 0.00 61.69 59.27 1buq s THR 93 Cb -0.12 -1.78 -0.07 0.00 1.34 0.00 0.00 72.50 71.87 1buq s THR 93 CO -0.08 0.41 0.04 0.54 -0.54 0.00 0.00 174.62 174.99 1buq s VAL 94 N -0.76 1.40 0.03 2.29 0.11 -1.26 -2.64 120.40 119.57 1buq s VAL 94 Ca 0.11 -2.01 -0.01 0.00 -2.93 0.00 0.00 61.98 57.14 1buq s VAL 94 Cb -0.10 -2.81 -0.02 0.00 -1.53 0.00 0.00 36.38 31.92 1buq s VAL 94 CO 0.01 -0.03 -0.01 -0.69 -3.33 0.00 0.00 175.10 171.06 1buq s VAL 95 N -3.15 0.13 -0.53 2.04 1.01 0.50 -0.19 120.40 120.21 1buq s VAL 95 Ca 0.36 -1.07 0.07 0.00 0.00 0.00 0.00 61.98 61.34 1buq s VAL 95 Cb 0.09 -0.54 0.24 0.00 0.00 0.00 0.00 36.38 36.16 1buq s VAL 95 CO 0.16 -0.59 0.60 0.00 0.00 0.00 0.00 175.10 175.28 1buq n ALA 96 N 1.26 3.27 -2.87 5.51 0.00 0.57 -1.73 120.51 126.53 1buq n ALA 96 Ca -0.22 -4.08 -0.21 0.00 0.00 0.00 0.00 53.44 48.93 1buq n ALA 96 Cb 0.56 -0.86 0.08 0.00 0.00 0.00 0.00 19.45 19.23 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 1.32 0.41 -4.22 0.00 -0.04 -1.24 -4.71 135.00 126.52 1buq n PRO 97 Ca 0.26 -2.65 -0.13 0.00 -0.04 0.00 0.00 63.50 60.94 1buq n PRO 97 Cb 0.46 -0.35 -0.10 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 -2.38 0.15 0.07 0.52 1.09 -1.02 -3.08 121.20 116.56 1buq s ILE 98 Ca 0.56 -1.99 0.02 0.00 -1.10 0.00 0.00 60.65 58.14 1buq s ILE 98 Cb -0.04 -2.48 -0.03 0.00 -1.06 0.00 0.00 42.46 38.85 1buq s ILE 98 CO 0.36 -0.06 -0.07 -0.62 -0.10 0.00 0.00 174.94 174.45 1buq s ASP 99 N -3.18 1.01 0.49 3.58 -1.08 0.70 -3.31 116.67 114.87 1buq s ASP 99 Ca 0.37 -0.77 0.05 0.00 -0.52 0.00 0.00 52.55 51.68 1buq s ASP 99 Cb 0.07 0.06 -0.01 0.00 -1.46 0.00 0.00 42.92 41.58 1buq s ASP 99 CO 0.11 -0.33 0.21 -2.28 0.52 0.00 0.00 175.17 173.41 1buq s HIS 100 N -2.45 2.06 0.01 -5.34 2.46 0.66 -0.22 115.29 112.48 1buq s HIS 100 Ca 0.01 -0.77 -0.15 0.00 0.47 0.00 0.00 55.06 54.61 1buq s HIS 100 Cb -0.03 -1.85 0.02 0.00 -0.13 0.00 0.00 32.58 30.59 1buq s HIS 100 CO -0.02 -0.04 0.33 -0.06 -2.47 0.00 0.00 174.74 172.48 1buq s PHE 101 N -2.73 -0.17 -0.20 3.88 0.08 0.68 -3.76 117.98 115.75 1buq s PHE 101 Ca 0.29 0.17 -0.04 0.00 0.12 0.00 0.00 56.93 57.47 1buq s PHE 101 Cb 0.01 0.12 0.08 0.00 -0.57 0.00 0.00 43.02 42.66 1buq s PHE 101 CO 0.17 -0.46 0.15 0.50 -0.10 0.00 0.00 175.22 175.48 1buq s ARG 102 N -1.92 0.14 0.61 0.44 3.00 0.99 -1.75 118.95 120.45 1buq s ARG 102 Ca -0.09 -0.03 -0.03 0.00 -1.00 0.00 0.00 55.73 54.57 1buq s ARG 102 Cb -0.03 -1.47 0.13 0.00 0.00 0.00 0.00 34.95 33.58 1buq s ARG 102 CO 0.01 -0.72 0.84 1.19 0.00 0.00 0.00 175.30 176.61 1buq n PHE 103 N 5.29 -3.28 -3.84 5.12 3.01 0.72 -1.80 117.46 122.68 1buq n PHE 103 Ca -0.06 -1.25 -0.09 0.00 1.01 0.00 0.00 57.45 57.06 1buq n PHE 103 Cb 0.48 -0.62 -0.02 0.00 -0.01 0.00 0.00 39.48 39.31 1buq n PHE 103 CO 0.00 0.00 0.00 0.27 1.01 0.00 0.00 176.76 178.04 1buq n ASN 104 N -3.12 -0.92 -4.30 4.37 2.04 -1.26 -4.70 115.26 107.38 1buq n ASN 104 Ca 0.13 -2.18 -0.41 0.00 -0.44 0.00 0.00 54.58 51.68 1buq n ASN 104 Cb 0.45 1.69 -0.01 0.00 -2.53 0.00 0.00 39.78 39.38 1buq n ASN 104 CO 0.00 0.00 0.00 0.61 -0.44 0.00 0.00 177.26 177.43 1buq n GLY 105 N -0.36 2.82 0.37 4.83 0.00 -1.26 -4.10 105.19 107.50 1buq n GLY 105 Ca -0.00 -1.37 0.00 0.00 0.00 0.00 0.00 46.02 44.64 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 8.60 0.00 0.00 4.61 0.00 -1.26 -5.04 120.51 127.43 1buq n ALA 106 Ca 0.49 0.00 0.00 0.00 0.00 0.00 0.00 53.44 53.93 1buq n ALA 106 Cb 0.44 0.00 0.00 0.00 0.00 0.00 0.00 19.45 19.89 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 -1.08 0.15 0.00 0.00 0.00 -1.26 -5.15 105.19 97.85 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 0.00 1.08 -4.18 1.61 5.02 -1.26 -4.95 118.16 115.47 1buq n LYS 108 Ca 0.00 0.00 -0.30 0.00 -2.02 0.00 0.00 58.31 55.99 1buq n LYS 108 Cb 0.00 0.00 -0.08 0.00 -0.02 0.00 0.00 35.03 34.93 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 0.22 3.91 0.13 -0.18 1.01 -0.41 -4.24 120.40 120.85 1buq s VAL 109 Ca 0.00 -0.97 0.00 0.00 0.00 0.00 0.00 61.98 61.01 1buq s VAL 109 Cb 0.00 -2.83 0.00 0.00 0.00 0.00 0.00 36.38 33.55 1buq s VAL 109 CO 0.00 0.17 0.00 0.52 0.00 0.00 0.00 175.10 175.79 1buq n VAL 110 N 0.75 0.72 -4.23 2.92 0.31 -0.75 0.18 118.33 118.22 1buq n VAL 110 Ca -0.12 0.24 -0.23 0.00 -0.01 0.00 0.00 64.34 64.22 1buq n VAL 110 Cb 0.52 -1.17 -0.07 0.00 -0.91 0.00 0.00 33.84 32.21 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 -5.53 4.63 0.07 4.52 0.01 -1.04 0.13 113.70 116.49 1buq s SER 111 Ca 0.00 -0.67 -0.25 0.00 1.31 0.00 0.00 55.95 56.34 1buq s SER 111 Cb 0.00 -0.84 0.06 0.00 0.21 0.00 0.00 66.02 65.46 1buq s SER 111 CO 0.00 -0.09 0.60 -0.32 0.41 0.00 0.00 173.24 173.84 1buq s MET 112 N -3.73 1.15 0.17 12.44 1.75 0.50 -0.01 119.30 131.57 1buq s MET 112 Ca 0.33 -0.21 -0.01 0.00 -1.25 0.00 0.00 55.69 54.55 1buq s MET 112 Cb -0.05 0.53 -0.04 0.00 2.84 0.00 0.00 34.83 38.11 1buq s MET 112 CO 0.21 -0.45 0.11 0.50 -0.65 0.00 0.00 175.02 174.74 1buq s ARG 113 N -2.71 1.10 -0.08 4.11 3.52 -1.25 -1.89 118.95 121.77 1buq s ARG 113 Ca -0.04 -1.54 -0.04 0.00 -0.13 0.00 0.00 55.73 53.98 1buq s ARG 113 Cb -0.01 0.27 0.04 0.00 -1.56 0.00 0.00 34.95 33.69 1buq s ARG 113 CO -0.04 -0.35 0.18 0.00 -0.81 0.00 0.00 175.30 174.29 1buq s ALA 114 N -4.11 -0.37 -0.12 6.12 0.00 -0.73 0.24 121.76 122.78 1buq s ALA 114 Ca 0.33 0.77 -0.01 0.00 0.00 0.00 0.00 51.96 53.05 1buq s ALA 114 Cb 0.07 -0.50 -0.02 0.00 0.00 0.00 0.00 23.12 22.67 1buq s ALA 114 CO 0.08 -0.16 -0.09 -1.17 0.00 0.00 0.00 175.76 174.41 1buq s LEU 115 N 1.11 2.97 0.00 0.00 0.20 -1.21 -4.60 118.68 117.15 1buq s LEU 115 Ca -0.08 -0.20 0.00 0.00 0.69 0.00 0.00 54.13 54.54 1buq s LEU 115 Cb -0.10 -1.68 0.00 0.00 -0.43 0.00 0.00 46.19 43.98 1buq s LEU 115 CO -0.06 0.21 0.00 2.22 -0.29 0.00 0.00 176.35 178.43 1buq n PHE 116 N 3.21 0.00 -3.78 5.38 -1.74 -1.26 -2.43 117.46 116.83 1buq n PHE 116 Ca -0.18 0.00 0.00 0.00 -0.56 0.00 0.00 57.45 56.71 1buq n PHE 116 Cb 0.53 0.00 0.00 0.00 1.52 0.00 0.00 39.48 41.53 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 -0.84 0.00 4.97 0.00 -1.26 -4.74 105.19 103.32 1buq n GLY 117 Ca 0.00 -1.06 0.11 0.00 0.00 0.00 0.00 46.02 45.07 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 0.00 0.53 -0.03 1.61 2.13 -1.26 -2.45 120.64 121.17 1buq n GLU 118 Ca 0.00 0.04 -0.08 0.00 0.66 0.00 0.00 57.16 57.78 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 -1.12 0.64 -0.19 5.31 4.81 -1.26 -3.86 118.16 122.50 1buq n LYS 119 Ca 0.14 0.21 0.05 0.00 -0.87 0.00 0.00 58.31 57.85 1buq n LYS 119 Cb 0.11 -1.73 0.15 0.00 0.02 0.00 0.00 35.03 33.59 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 -2.95 1.91 -1.70 3.14 4.13 -1.02 -4.86 115.26 113.90 1buq n ASN 120 Ca -0.20 -2.03 0.00 0.00 1.68 0.00 0.00 54.58 54.03 1buq n ASN 120 Cb 1.05 -0.25 0.00 0.00 -1.54 0.00 0.00 39.78 39.04 1buq n ASN 120 CO 0.00 0.00 0.00 -0.38 0.28 0.00 0.00 177.26 177.16 1buq n ILE 121 N 0.47 0.00 -3.72 2.41 2.08 -1.22 0.21 119.36 119.59 1buq n ILE 121 Ca 0.11 0.00 -0.12 0.00 0.56 0.00 0.00 62.75 63.30 1buq n ILE 121 Cb 0.31 -1.29 -0.07 0.00 -0.75 0.00 0.00 39.64 37.84 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 0.68 -0.19 -0.40 1.39 2.46 0.73 -4.53 115.29 115.43 1buq s HIS 122 Ca 0.00 0.14 0.06 0.00 0.47 0.00 0.00 55.06 55.73 1buq s HIS 122 Cb 0.00 0.14 0.17 0.00 -0.13 0.00 0.00 32.58 32.77 1buq s HIS 122 CO 0.00 -0.51 0.53 0.00 -2.47 0.00 0.00 174.74 172.30 1buq s ALA 123 N -2.27 -1.53 0.02 1.58 0.00 -1.26 -4.01 121.76 114.30 1buq s ALA 123 Ca -0.07 -0.35 -0.16 0.00 0.00 0.00 0.00 51.96 51.38 1buq s ALA 123 Cb -0.02 -2.45 -0.06 0.00 0.00 0.00 0.00 23.12 20.59 1buq s ALA 123 CO -0.01 -2.19 0.47 0.20 0.00 0.00 0.00 175.76 174.22 1buq s GLY 124 N 1.57 2.55 0.00 0.00 0.00 -1.26 -5.08 107.32 105.10 1buq s GLY 124 Ca 0.18 -0.13 0.00 0.00 0.00 0.00 0.00 44.72 44.77 1buq s GLY 124 CO -0.05 0.28 0.00 0.00 0.00 0.00 0.00 173.10 173.33