#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 5.02 -0.40 6.12 0.02 -1.26 -5.01 114.94 119.43 1buq s ASN 2 Ca 0.00 -0.13 -0.33 0.00 -1.02 0.00 0.00 52.86 51.38 1buq s ASN 2 Cb 0.00 -1.22 -0.11 0.00 0.02 0.00 0.00 41.25 39.94 1buq s ASN 2 CO 0.00 0.21 2.26 1.07 0.02 0.00 0.00 177.10 180.66 1buq n THR 3 N 0.86 0.16 0.61 1.60 5.66 -1.26 -4.75 114.28 117.17 1buq n THR 3 Ca -0.12 -0.34 0.08 0.00 -3.05 0.00 0.00 64.05 60.62 1buq n THR 3 Cb 0.52 -1.84 0.37 0.00 -1.55 0.00 0.00 70.33 67.84 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 8.41 0.02 -0.01 1.09 -0.04 -1.26 -3.21 135.00 140.00 1buq n PRO 4 Ca 0.41 0.20 -0.12 0.00 -0.04 0.00 0.00 63.50 63.95 1buq n PRO 4 Cb 0.29 -1.50 -0.06 0.00 -0.04 0.00 0.00 33.50 32.18 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 0.14 0.37 0.54 5.08 -1.97 0.97 114.58 119.70 1buq h GLU 5 Ca 0.00 -0.03 -0.02 0.00 -1.00 0.00 0.00 59.36 58.31 1buq h GLU 5 Cb 0.29 -0.02 0.00 0.00 0.50 0.00 0.00 28.75 29.52 1buq h GLU 5 CO 0.00 0.27 -0.18 0.45 -1.00 0.00 0.00 179.01 178.56 1buq h HIS 6 N -0.03 -0.46 -0.09 4.33 3.86 -1.95 -0.01 115.15 120.80 1buq h HIS 6 Ca 0.03 -0.01 -0.01 0.00 -1.16 0.00 0.00 60.37 59.22 1buq h HIS 6 Cb 0.19 0.15 -0.01 0.00 1.06 0.00 0.00 27.41 28.81 1buq h HIS 6 CO -0.01 -0.18 0.01 0.52 0.86 0.00 0.00 177.93 179.13 1buq h MET 7 N -0.67 0.13 -0.28 2.45 2.86 -1.66 -1.34 114.93 116.42 1buq h MET 7 Ca -0.05 -0.01 -0.13 0.00 -2.06 0.00 0.00 59.70 57.44 1buq h MET 7 Cb 0.48 -0.03 -0.01 0.00 0.06 0.00 0.00 31.60 32.10 1buq h MET 7 CO 0.08 0.13 -0.38 1.15 1.06 0.00 0.00 176.91 178.96 1buq h THR 8 N 0.13 1.29 -0.85 2.22 2.02 0.14 -2.89 112.91 114.98 1buq h THR 8 Ca 0.03 -1.53 0.18 0.00 0.77 0.00 0.00 66.41 65.86 1buq h THR 8 Cb 0.07 1.48 -0.11 0.00 -1.74 0.00 0.00 68.15 67.86 1buq h THR 8 CO -0.00 0.49 0.38 0.00 0.37 0.00 0.00 175.52 176.76 1buq h ALA 9 N 1.05 1.30 -0.09 6.16 0.00 0.20 2.15 119.26 130.02 1buq h ALA 9 Ca 0.05 0.13 0.03 0.00 0.00 0.00 0.00 54.91 55.11 1buq h ALA 9 Cb 0.89 0.09 -0.00 0.00 0.00 0.00 0.00 17.79 18.76 1buq h ALA 9 CO 0.08 -0.23 0.18 0.28 0.00 0.00 0.00 179.25 179.56 1buq h VAL 10 N 0.48 0.22 0.08 0.00 2.07 -1.52 0.15 116.25 117.73 1buq h VAL 10 Ca 0.50 0.00 -0.33 0.00 0.82 0.00 0.00 66.70 67.69 1buq h VAL 10 Cb 0.83 0.84 -0.02 0.00 -1.52 0.00 0.00 31.29 31.42 1buq h VAL 10 CO -0.45 0.00 -1.78 0.52 0.02 0.00 0.00 177.57 175.88 1buq n VAL 11 N -3.37 1.70 0.00 2.57 0.31 0.70 -2.96 118.33 117.28 1buq n VAL 11 Ca -0.01 -0.46 0.00 0.00 -0.01 0.00 0.00 64.34 63.87 1buq n VAL 11 Cb 0.27 -1.83 0.00 0.00 -0.91 0.00 0.00 33.84 31.37 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 -3.79 0.00 -0.32 5.55 7.27 0.55 -1.38 117.38 125.27 1buq n GLN 12 Ca -0.32 0.30 0.15 0.00 0.07 0.00 0.00 57.00 57.20 1buq n GLN 12 Cb 0.93 -1.26 0.31 0.00 2.41 0.00 0.00 30.24 32.64 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 -0.78 3.69 3.08 -1.26 1.85 114.38 121.05 1buq h ARG 13 Ca 0.00 -0.01 0.17 0.00 0.07 0.00 0.00 59.98 60.22 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 0.06 0.26 -0.92 -1.07 0.00 0.00 179.97 178.30 1buq h TYR 14 N 0.09 0.42 0.13 3.04 5.03 -1.41 0.20 116.97 124.46 1buq h TYR 14 Ca 0.59 0.04 -0.34 0.00 2.58 0.00 0.00 58.73 61.60 1buq h TYR 14 Cb 1.25 -0.06 -0.01 0.00 1.55 0.00 0.00 36.73 39.46 1buq h TYR 14 CO -0.35 -0.04 -1.80 0.28 -1.32 0.00 0.00 178.16 174.93 1buq h VAL 15 N 0.34 0.85 -1.03 1.81 2.07 0.31 -3.09 116.25 117.51 1buq h VAL 15 Ca 0.45 -2.53 0.25 0.00 0.82 0.00 0.00 66.70 65.70 1buq h VAL 15 Cb 0.78 2.62 -0.10 0.00 -1.52 0.00 0.00 31.29 33.07 1buq h VAL 15 CO -0.49 0.82 0.65 0.00 0.02 0.00 0.00 177.57 178.56 1buq h ALA 16 N 0.29 2.08 -0.04 1.67 0.00 0.31 2.37 119.26 125.93 1buq h ALA 16 Ca -0.35 0.08 -0.15 0.00 0.00 0.00 0.00 54.91 54.49 1buq h ALA 16 Cb 2.05 0.02 -0.01 0.00 0.00 0.00 0.00 17.79 19.84 1buq h ALA 16 CO 0.13 -0.50 -0.65 0.00 0.00 0.00 0.00 179.25 178.23 1buq h ALA 17 N 1.65 0.83 0.56 0.00 0.00 -0.72 -1.47 119.26 120.11 1buq h ALA 17 Ca 0.61 -0.58 -0.03 0.00 0.00 0.00 0.00 54.91 54.91 1buq h ALA 17 Cb 1.39 -0.09 0.01 0.00 0.00 0.00 0.00 17.79 19.09 1buq h ALA 17 CO -0.35 0.77 -0.27 -0.07 0.00 0.00 0.00 179.25 179.34 1buq h LEU 18 N 0.12 -0.64 -0.87 0.00 3.38 0.36 1.95 115.31 119.62 1buq h LEU 18 Ca -0.01 -0.03 0.17 0.00 0.09 0.00 0.00 57.88 58.10 1buq h LEU 18 Cb 1.16 0.16 -0.10 0.00 0.09 0.00 0.00 40.66 41.98 1buq h LEU 18 CO 0.10 -0.25 0.43 -1.13 0.09 0.00 0.00 178.44 177.67 1buq h ASN 19 N -1.11 0.47 0.13 -0.43 -1.24 0.72 0.61 115.58 114.73 1buq h ASN 19 Ca -0.08 0.11 0.00 0.00 0.71 0.00 0.00 56.30 57.04 1buq h ASN 19 Cb 0.63 0.05 0.00 0.00 0.73 0.00 0.00 38.32 39.72 1buq h ASN 19 CO 0.13 0.15 -0.12 0.00 -1.29 0.00 0.00 177.43 176.30 1buq n ALA 20 N -2.45 2.81 -3.62 1.57 0.00 -0.56 -4.76 120.51 113.51 1buq n ALA 20 Ca 0.19 -0.40 -0.21 0.00 0.00 0.00 0.00 53.44 53.01 1buq n ALA 20 Cb 0.51 -1.18 0.06 0.00 0.00 0.00 0.00 19.45 18.83 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 1.25 -0.37 3.08 0.00 0.00 0.52 -4.93 105.19 104.75 1buq n GLY 21 Ca 0.16 0.14 -0.35 0.00 0.00 0.00 0.00 46.02 45.97 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 -4.13 5.71 0.63 1.61 2.15 0.54 -4.89 116.67 118.30 1buq s ASP 22 Ca 0.14 -3.58 0.24 0.00 0.43 0.00 0.00 52.55 49.78 1buq s ASP 22 Cb -0.07 -1.87 1.21 0.00 -0.30 0.00 0.00 42.92 41.90 1buq s ASP 22 CO 0.78 -0.21 1.67 -0.07 -0.17 0.00 0.00 175.17 177.17 1buq h LEU 23 N 6.12 0.00 -0.10 -1.34 -0.00 -1.92 0.66 115.31 118.73 1buq h LEU 23 Ca 0.12 0.00 0.02 0.00 -0.00 0.00 0.00 57.88 58.02 1buq h LEU 23 Cb 0.83 0.00 -0.02 0.00 -0.00 0.00 0.00 40.66 41.47 1buq h LEU 23 CO 0.81 0.00 -0.01 -0.78 -0.00 0.00 0.00 178.44 178.46 1buq h ASP 24 N 0.00 -0.06 -0.40 -0.43 3.58 -1.95 0.55 116.42 117.71 1buq h ASP 24 Ca 0.13 0.03 -0.08 0.00 0.42 0.00 0.00 57.03 57.53 1buq h ASP 24 Cb 1.36 0.05 -0.01 0.00 1.72 0.00 0.00 39.33 42.44 1buq h ASP 24 CO -0.00 -0.02 -0.04 1.23 -2.88 0.00 0.00 179.24 177.53 1buq h GLY 25 N 0.02 0.80 0.62 -0.78 0.00 -1.25 1.52 103.07 104.00 1buq h GLY 25 Ca 0.05 -0.62 0.02 0.00 0.00 0.00 0.00 47.33 46.78 1buq h GLY 25 CO -0.09 0.57 -0.18 -2.22 0.00 0.00 0.00 176.54 174.62 1buq h ILE 26 N 0.56 0.58 -0.17 2.60 2.04 -1.30 1.36 117.51 123.18 1buq h ILE 26 Ca 0.11 0.00 -0.02 0.00 1.00 0.00 0.00 64.86 65.95 1buq h ILE 26 Cb 0.54 0.58 -0.01 0.00 -0.74 0.00 0.00 36.82 37.20 1buq h ILE 26 CO 0.03 0.00 0.01 0.58 0.00 0.00 0.00 178.15 178.77 1buq h VAL 27 N -0.32 1.24 -0.64 1.67 2.07 0.26 0.39 116.25 120.92 1buq h VAL 27 Ca 0.04 -0.78 0.13 0.00 0.82 0.00 0.00 66.70 66.91 1buq h VAL 27 Cb 0.36 1.43 -0.10 0.00 -1.52 0.00 0.00 31.29 31.47 1buq h VAL 27 CO -0.14 0.23 0.11 0.00 0.02 0.00 0.00 177.57 177.80 1buq h ALA 28 N 0.80 0.76 0.00 1.67 0.00 0.28 1.19 119.26 123.95 1buq h ALA 28 Ca 0.05 0.16 -0.01 0.00 0.00 0.00 0.00 54.91 55.10 1buq h ALA 28 Cb 0.34 0.23 -0.00 0.00 0.00 0.00 0.00 17.79 18.36 1buq h ALA 28 CO 0.01 -0.34 -0.06 1.25 0.00 0.00 0.00 179.25 180.11 1buq h LEU 29 N 0.23 0.00 -9.71 0.00 5.85 0.22 -3.43 115.31 108.47 1buq h LEU 29 Ca 0.35 0.00 -0.52 0.00 0.84 0.00 0.00 57.88 58.55 1buq h LEU 29 Cb 0.55 0.00 -0.03 0.00 0.37 0.00 0.00 40.66 41.55 1buq h LEU 29 CO -0.46 0.06 0.24 -0.36 -0.34 0.00 0.00 178.44 177.57 1buq s PHE 30 N -3.78 3.91 0.00 1.25 0.08 0.41 -0.31 117.98 119.54 1buq s PHE 30 Ca -0.00 1.71 0.00 0.00 0.12 0.00 0.00 56.93 58.76 1buq s PHE 30 Cb 0.10 -2.85 0.00 0.00 -0.57 0.00 0.00 43.02 39.70 1buq s PHE 30 CO 0.55 0.46 0.00 0.00 -0.10 0.00 0.00 175.22 176.13 1buq n ALA 31 N 1.75 0.00 0.23 5.36 0.00 0.47 -4.75 120.51 123.57 1buq n ALA 31 Ca -0.04 0.00 0.11 0.00 0.00 0.00 0.00 53.44 53.51 1buq n ALA 31 Cb 0.48 0.00 0.49 0.00 0.00 0.00 0.00 19.45 20.43 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 -1.86 0.00 -0.55 0.00 5.19 -1.93 -3.33 116.42 113.94 1buq h ASP 32 Ca 0.00 0.00 -0.30 0.00 -0.62 0.00 0.00 57.03 56.11 1buq h ASP 32 Cb 0.00 0.00 -0.29 0.00 0.18 0.00 0.00 39.33 39.22 1buq h ASP 32 CO 0.00 0.20 -0.82 0.47 -3.12 0.00 0.00 179.24 175.97 1buq n ASP 33 N -3.39 -0.06 -4.48 6.45 9.92 -1.26 -2.03 116.55 121.71 1buq n ASP 33 Ca 0.00 -2.60 -0.29 0.00 -0.53 0.00 0.00 54.79 51.37 1buq n ASP 33 Cb 0.41 0.16 0.23 0.00 -0.64 0.00 0.00 41.12 41.28 1buq n ASP 33 CO 0.00 0.00 0.00 0.00 0.13 0.00 0.00 177.20 177.33 1buq n ALA 34 N -0.30 -2.76 -2.66 2.24 0.00 -1.25 -3.50 120.51 112.27 1buq n ALA 34 Ca 0.04 -1.10 -0.25 0.00 0.00 0.00 0.00 53.44 52.13 1buq n ALA 34 Cb 0.83 -1.97 -0.16 0.00 0.00 0.00 0.00 19.45 18.16 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 -2.42 1.40 0.28 0.00 -4.23 0.17 -0.84 115.64 110.00 1buq s THR 35 Ca 0.67 -0.73 0.04 0.00 -1.18 0.00 0.00 61.69 60.48 1buq s THR 35 Cb -0.24 -1.18 -0.06 0.00 1.34 0.00 0.00 72.50 72.36 1buq s THR 35 CO 0.64 0.40 0.02 -0.69 -0.54 0.00 0.00 174.62 174.45 1buq s VAL 36 N -0.23 1.18 -0.11 2.29 1.01 -1.09 0.74 120.40 124.20 1buq s VAL 36 Ca 0.02 -2.03 -0.04 0.00 0.00 0.00 0.00 61.98 59.94 1buq s VAL 36 Cb -0.09 -2.58 0.06 0.00 0.00 0.00 0.00 36.38 33.77 1buq s VAL 36 CO 0.00 -0.16 0.17 -1.61 0.00 0.00 0.00 175.10 173.51 1buq s GLU 37 N -3.86 0.07 -0.29 2.72 2.02 -1.00 -1.94 118.70 116.42 1buq s GLU 37 Ca 0.33 0.49 -0.25 0.00 0.02 0.00 0.00 54.97 55.56 1buq s GLU 37 Cb 0.07 -0.47 0.17 0.00 0.10 0.00 0.00 34.13 34.00 1buq s GLU 37 CO 0.13 -0.37 1.30 0.34 0.02 0.00 0.00 175.26 176.67 1buq s ASP 38 N 2.30 -0.19 1.09 -0.19 -1.08 -1.17 -2.76 116.67 114.66 1buq s ASP 38 Ca 0.03 0.37 -0.09 0.00 -0.52 0.00 0.00 52.55 52.34 1buq s ASP 38 Cb -0.13 0.39 0.13 0.00 -1.46 0.00 0.00 42.92 41.85 1buq s ASP 38 CO -0.07 -0.06 0.50 -0.81 0.52 0.00 0.00 175.17 175.25 1buq n PRO 39 N 1.85 -1.68 -0.46 4.34 -0.04 -1.26 -3.98 135.00 133.77 1buq n PRO 39 Ca -0.11 -0.79 -0.14 0.00 -0.04 0.00 0.00 63.50 62.42 1buq n PRO 39 Cb 0.57 -0.69 -0.01 0.00 -0.04 0.00 0.00 33.50 33.32 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 -3.40 1.51 0.00 0.52 0.24 -1.26 -3.95 118.33 111.99 1buq n VAL 40 Ca 0.07 -0.90 0.00 0.00 -2.04 0.00 0.00 64.34 61.47 1buq n VAL 40 Cb 0.26 -1.89 0.00 0.00 -1.47 0.00 0.00 33.84 30.74 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 3.84 0.05 2.69 7.63 0.00 -1.26 -5.06 105.19 113.07 1buq n GLY 41 Ca 0.28 0.01 -0.06 0.00 0.00 0.00 0.00 46.02 46.25 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 -0.64 -1.69 -3.05 1.61 7.64 -1.25 -5.02 113.62 111.21 1buq n SER 42 Ca 0.00 -2.28 -0.19 0.00 1.01 0.00 0.00 58.87 57.41 1buq n SER 42 Cb 0.00 1.08 -0.02 0.00 -1.01 0.00 0.00 64.21 64.25 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 -0.48 1.60 -1.46 1.43 -0.58 -1.26 -5.01 120.64 114.88 1buq n GLU 43 Ca -0.10 -3.75 -0.23 0.00 -0.42 0.00 0.00 57.16 52.66 1buq n GLU 43 Cb 0.78 -1.80 0.17 0.00 -0.57 0.00 0.00 31.44 30.01 1buq n GLU 43 CO 0.00 0.00 0.00 -0.35 -0.48 0.00 0.00 177.13 176.30 1buq n PRO 44 N 0.10 -1.15 -3.35 3.49 -0.04 -1.26 -3.07 135.00 129.73 1buq n PRO 44 Ca 0.25 -1.61 -0.12 0.00 -0.04 0.00 0.00 63.50 61.99 1buq n PRO 44 Cb 0.62 -1.10 -0.08 0.00 -0.04 0.00 0.00 33.50 32.90 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 -5.28 0.37 0.19 0.54 6.06 -0.82 -4.88 118.95 115.14 1buq s ARG 45 Ca 0.59 0.14 -0.09 0.00 -2.50 0.00 0.00 55.73 53.88 1buq s ARG 45 Cb -0.02 -0.47 -0.07 0.00 0.06 0.00 0.00 34.95 34.46 1buq s ARG 45 CO 0.42 -0.94 0.49 0.45 -2.50 0.00 0.00 175.30 173.22 1buq s SER 46 N 2.49 6.60 0.00 -2.12 0.15 -1.26 -2.66 113.70 116.90 1buq s SER 46 Ca 0.10 0.84 0.00 0.00 0.70 0.00 0.00 55.95 57.59 1buq s SER 46 Cb -0.14 -2.19 0.00 0.00 -1.71 0.00 0.00 66.02 61.98 1buq s SER 46 CO -0.27 -0.01 0.00 0.61 1.20 0.00 0.00 173.24 174.76 1buq n GLY 47 N 0.05 1.26 0.06 9.45 0.00 -0.02 -4.29 105.19 111.69 1buq n GLY 47 Ca -0.01 -1.95 -0.05 0.00 0.00 0.00 0.00 46.02 44.01 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 0.51 -0.63 2.61 2.02 -1.67 -0.88 112.91 114.86 1buq h THR 48 Ca 0.00 -1.39 0.18 0.00 0.77 0.00 0.00 66.41 65.96 1buq h THR 48 Cb 0.00 0.97 -0.03 0.00 -1.74 0.00 0.00 68.15 67.35 1buq h THR 48 CO 0.00 0.17 0.45 0.00 0.37 0.00 0.00 175.52 176.51 1buq h ALA 49 N -0.72 2.53 0.02 6.16 0.00 -1.89 0.04 119.26 125.40 1buq h ALA 49 Ca -0.01 -0.02 -0.00 0.00 0.00 0.00 0.00 54.91 54.88 1buq h ALA 49 Cb 0.33 0.03 0.00 0.00 0.00 0.00 0.00 17.79 18.16 1buq h ALA 49 CO -0.01 -0.71 -0.01 0.00 0.00 0.00 0.00 179.25 178.53 1buq h ALA 50 N 1.69 -0.03 -0.99 0.00 0.00 -1.74 -1.81 119.26 116.37 1buq h ALA 50 Ca 0.30 -0.31 0.24 0.00 0.00 0.00 0.00 54.91 55.13 1buq h ALA 50 Cb 1.14 0.01 -0.08 0.00 0.00 0.00 0.00 17.79 18.86 1buq h ALA 50 CO -0.02 -0.05 0.64 0.82 0.00 0.00 0.00 179.25 180.65 1buq h ILE 51 N -0.97 0.60 0.28 0.00 1.08 -0.35 0.05 117.51 118.20 1buq h ILE 51 Ca -0.00 -0.15 -0.01 0.00 -0.39 0.00 0.00 64.86 64.31 1buq h ILE 51 Cb 0.64 0.13 0.00 0.00 -3.07 0.00 0.00 36.82 34.52 1buq h ILE 51 CO 0.00 0.08 -0.13 -0.09 -0.69 0.00 0.00 178.15 177.32 1buq h ARG 52 N 0.43 -0.36 -1.16 2.37 2.43 -1.07 0.23 114.38 117.26 1buq h ARG 52 Ca 0.54 0.02 0.34 0.00 -0.81 0.00 0.00 59.98 60.08 1buq h ARG 52 Cb 1.33 0.08 -0.05 0.00 -0.42 0.00 0.00 29.97 30.92 1buq h ARG 52 CO -0.25 -0.23 1.04 1.49 -1.51 0.00 0.00 179.97 180.50 1buq h GLU 53 N -1.10 0.00 0.00 0.20 4.81 -0.66 1.87 114.58 119.70 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 0.29 0.00 0.00 0.00 0.63 0.00 0.00 28.75 29.67 1buq h GLU 53 CO 0.06 0.00 0.00 0.34 -0.73 0.00 0.00 179.01 178.68 1buq n PHE 54 N -3.69 0.00 0.29 0.92 7.35 -0.06 -2.39 117.46 119.89 1buq n PHE 54 Ca 0.25 0.00 0.13 0.00 -0.76 0.00 0.00 57.45 57.07 1buq n PHE 54 Cb 1.41 -0.36 0.70 0.00 0.35 0.00 0.00 39.48 41.58 1buq n PHE 54 CO 0.00 0.00 0.00 0.35 -0.76 0.00 0.00 176.76 176.35 1buq h PHE 55 N 0.00 0.00 0.10 -5.13 3.04 0.33 0.42 116.94 115.70 1buq h PHE 55 Ca 0.00 0.00 -0.31 0.00 3.98 0.00 0.00 57.97 61.64 1buq h PHE 55 Cb 0.00 0.00 -0.01 0.00 2.56 0.00 0.00 35.95 38.50 1buq h PHE 55 CO 0.00 0.00 -1.63 0.00 -2.02 0.00 0.00 178.31 174.66 1buq h ALA 56 N 1.30 0.36 -0.42 2.41 0.00 0.27 -3.11 119.26 120.08 1buq h ALA 56 Ca 0.00 -1.20 -0.15 0.00 0.00 0.00 0.00 54.91 53.56 1buq h ALA 56 Cb 0.65 0.38 -0.01 0.00 0.00 0.00 0.00 17.79 18.81 1buq h ALA 56 CO 0.00 1.23 -0.31 -0.97 0.00 0.00 0.00 179.25 179.19 1buq h ASN 57 N 0.06 0.99 -0.17 0.00 -1.24 0.15 -2.70 115.58 112.68 1buq h ASN 57 Ca -0.28 -0.42 -0.05 0.00 0.71 0.00 0.00 56.30 56.26 1buq h ASN 57 Cb 2.02 -0.28 -0.02 0.00 0.73 0.00 0.00 38.32 40.78 1buq h ASN 57 CO 0.14 1.22 -0.03 -1.28 -1.29 0.00 0.00 177.43 176.19 1buq h SER 58 N 0.79 0.42 0.36 1.15 0.87 -1.33 -0.95 113.55 114.86 1buq h SER 58 Ca 0.08 -0.08 -0.00 0.00 -1.23 0.00 0.00 61.79 60.56 1buq h SER 58 Cb 0.90 -0.11 -0.00 0.00 -0.44 0.00 0.00 62.40 62.75 1buq h SER 58 CO 0.08 0.51 -0.01 0.25 -0.53 0.00 0.00 176.83 177.13 1buq h LEU 59 N 0.43 0.00 -2.01 2.23 5.85 -1.40 -1.97 115.31 118.43 1buq h LEU 59 Ca 0.09 0.00 0.02 0.00 0.84 0.00 0.00 57.88 58.83 1buq h LEU 59 Cb 0.33 0.00 -0.00 0.00 0.37 0.00 0.00 40.66 41.36 1buq h LEU 59 CO 0.01 0.01 0.34 0.07 -0.34 0.00 0.00 178.44 178.54 1buq h LYS 60 N 0.00 0.00 -5.58 1.25 2.10 -1.09 -3.36 116.57 109.89 1buq h LYS 60 Ca -0.00 0.00 -0.63 0.00 -2.00 0.00 0.00 60.65 58.02 1buq h LYS 60 Cb 0.20 0.00 -0.13 0.00 -0.90 0.00 0.00 32.23 31.40 1buq h LYS 60 CO 0.00 0.00 0.22 -1.17 -2.00 0.00 0.00 179.45 176.50 1buq s LEU 61 N -6.05 4.25 -0.46 7.07 0.20 -0.74 -4.99 118.68 117.95 1buq s LEU 61 Ca -0.04 0.13 -0.28 0.00 0.69 0.00 0.00 54.13 54.64 1buq s LEU 61 Cb 0.10 -2.86 -0.01 0.00 -0.43 0.00 0.00 46.19 42.99 1buq s LEU 61 CO 0.32 -0.68 1.72 -2.16 -0.29 0.00 0.00 176.35 175.26 1buq s PRO 62 N 2.88 3.14 0.09 0.98 0.04 -1.26 -4.97 135.00 135.90 1buq s PRO 62 Ca 0.27 0.98 0.01 0.00 0.04 0.00 0.00 61.00 62.30 1buq s PRO 62 Cb -0.14 -4.23 -0.04 0.00 0.04 0.00 0.00 34.50 30.13 1buq s PRO 62 CO 0.16 -2.11 -0.05 -0.51 0.04 0.00 0.00 177.00 174.53 1buq s LEU 63 N 7.29 2.48 -0.14 -3.56 1.02 -1.26 -3.83 118.68 120.68 1buq s LEU 63 Ca 0.70 -1.01 -0.20 0.00 0.02 0.00 0.00 54.13 53.64 1buq s LEU 63 Cb -0.17 -0.01 -0.04 0.00 0.02 0.00 0.00 46.19 45.99 1buq s LEU 63 CO 0.28 -0.50 0.56 0.00 0.02 0.00 0.00 176.35 176.71 1buq s ALA 64 N -3.69 3.47 -0.32 4.21 0.00 0.32 -4.81 121.76 120.94 1buq s ALA 64 Ca 0.11 -0.17 -0.09 0.00 0.00 0.00 0.00 51.96 51.81 1buq s ALA 64 Cb 0.06 -2.79 0.01 0.00 0.00 0.00 0.00 23.12 20.39 1buq s ALA 64 CO -0.05 -0.19 0.13 0.08 0.00 0.00 0.00 175.76 175.73 1buq s VAL 65 N 1.06 4.34 -0.30 0.00 1.01 -1.26 -2.35 120.40 122.89 1buq s VAL 65 Ca 0.28 -0.63 0.02 0.00 0.00 0.00 0.00 61.98 61.66 1buq s VAL 65 Cb -0.16 -3.27 0.15 0.00 0.00 0.00 0.00 36.38 33.11 1buq s VAL 65 CO 0.12 0.01 0.38 -0.70 0.00 0.00 0.00 175.10 174.90 1buq s GLU 66 N 1.55 0.43 0.99 2.72 2.12 -1.24 -4.58 118.70 120.69 1buq s GLU 66 Ca 0.03 -0.08 -0.17 0.00 0.36 0.00 0.00 54.97 55.10 1buq s GLU 66 Cb -0.18 -0.44 0.04 0.00 0.26 0.00 0.00 34.13 33.81 1buq s GLU 66 CO 0.05 -1.06 -0.28 1.28 -0.54 0.00 0.00 175.26 174.70 1buq n LEU 67 N 5.18 -2.15 0.00 2.70 4.32 -1.26 -4.03 117.00 121.76 1buq n LEU 67 Ca 0.02 -0.17 0.00 0.00 -0.02 0.00 0.00 56.01 55.83 1buq n LEU 67 Cb 0.48 -0.73 0.00 0.00 -1.62 0.00 0.00 43.42 41.55 1buq n LEU 67 CO 0.00 -2.87 0.00 0.35 -1.22 0.00 0.00 177.39 173.65 1buq n THR 68 N -4.04 0.00 0.00 -5.08 -2.24 -1.26 -4.82 114.28 96.83 1buq n THR 68 Ca 0.02 0.00 0.00 0.00 -2.27 0.00 0.00 64.05 61.80 1buq n THR 68 Cb 0.50 0.00 0.00 0.00 -2.10 0.00 0.00 70.33 68.73 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 -0.81 1.99 -4.42 -0.78 10.64 -1.26 -4.95 117.38 117.78 1buq n GLN 69 Ca 0.00 0.00 -0.34 0.00 -1.83 0.00 0.00 57.00 54.83 1buq n GLN 69 Cb 0.00 0.00 -0.12 0.00 -0.86 0.00 0.00 30.24 29.26 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 3.54 0.57 2.61 2.12 -1.26 -5.08 118.70 121.20 1buq s GLU 70 Ca 0.00 -0.51 -0.20 0.00 0.36 0.00 0.00 54.97 54.62 1buq s GLU 70 Cb 0.00 -2.88 -0.04 0.00 0.26 0.00 0.00 34.13 31.47 1buq s GLU 70 CO 0.00 0.32 1.24 0.28 -0.54 0.00 0.00 175.26 176.56 1buq n VAL 71 N 3.30 3.97 -4.06 3.70 0.31 -1.26 -4.83 118.33 119.45 1buq n VAL 71 Ca -0.17 -0.50 -0.35 0.00 -0.01 0.00 0.00 64.34 63.31 1buq n VAL 71 Cb 0.53 -1.49 -0.09 0.00 -0.91 0.00 0.00 33.84 31.87 1buq n VAL 71 CO 0.00 0.00 0.00 -0.60 -1.32 0.00 0.00 176.83 174.91 1buq s ARG 72 N -2.91 3.76 0.00 5.55 6.06 0.50 -4.97 118.95 126.94 1buq s ARG 72 Ca 0.74 -0.34 0.00 0.00 -2.50 0.00 0.00 55.73 53.64 1buq s ARG 72 Cb -0.42 -3.13 -0.00 0.00 0.06 0.00 0.00 34.95 31.46 1buq s ARG 72 CO 0.47 0.40 -0.01 0.00 -2.50 0.00 0.00 175.30 173.66 1buq s ALA 73 N 0.02 0.04 0.00 6.12 0.00 -1.26 0.19 121.76 126.87 1buq s ALA 73 Ca 0.06 -0.08 0.00 0.00 0.00 0.00 0.00 51.96 51.93 1buq s ALA 73 Cb -0.12 0.01 0.00 0.00 0.00 0.00 0.00 23.12 23.01 1buq s ALA 73 CO 0.01 -0.01 0.00 0.28 0.00 0.00 0.00 175.76 176.04 1buq n VAL 74 N 2.90 0.00 0.00 0.00 0.31 -1.02 -4.93 118.33 115.59 1buq n VAL 74 Ca -0.13 0.00 0.00 0.00 -0.01 0.00 0.00 64.34 64.20 1buq n VAL 74 Cb 0.59 0.00 0.00 0.00 -0.91 0.00 0.00 33.84 33.52 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 0.13 3.52 0.00 -1.26 -4.21 120.51 115.69 1buq n ALA 75 Ca 0.00 0.00 0.08 0.00 0.00 0.00 0.00 53.44 53.52 1buq n ALA 75 Cb 0.00 0.00 -0.12 0.00 0.00 0.00 0.00 19.45 19.33 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 1.09 -1.55 0.00 4.13 -1.26 -4.98 115.26 112.69 1buq n ASN 76 Ca 0.00 -0.16 0.00 0.00 1.68 0.00 0.00 54.58 56.10 1buq n ASN 76 Cb 0.00 1.63 0.00 0.00 -1.54 0.00 0.00 39.78 39.87 1buq n ASN 76 CO 0.00 0.00 0.00 -0.62 0.28 0.00 0.00 177.26 176.92 1buq n GLU 77 N -1.96 1.76 0.00 3.52 1.02 -1.26 -1.52 120.64 122.20 1buq n GLU 77 Ca -0.02 0.00 0.00 0.00 -0.02 0.00 0.00 57.16 57.12 1buq n GLU 77 Cb 0.41 0.00 0.00 0.00 -0.02 0.00 0.00 31.44 31.83 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 -3.31 0.62 0.00 0.51 -2.44 120.51 112.88 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 0.13 0.00 0.00 0.50 0.24 121.76 119.70 1buq s ALA 79 Ca 0.00 1.09 -0.12 0.00 0.00 0.00 0.00 51.96 52.93 1buq s ALA 79 Cb 0.00 -0.64 0.01 0.00 0.00 0.00 0.00 23.12 22.49 1buq s ALA 79 CO 0.00 -0.18 0.32 -0.59 0.00 0.00 0.00 175.76 175.30 1buq s PHE 80 N 0.33 0.03 0.06 0.00 -0.71 0.65 0.19 117.98 118.53 1buq s PHE 80 Ca -0.01 -0.40 -0.01 0.00 -1.04 0.00 0.00 56.93 55.47 1buq s PHE 80 Cb -0.03 0.10 -0.04 0.00 -1.21 0.00 0.00 43.02 41.84 1buq s PHE 80 CO -0.01 -0.67 -0.03 0.00 -1.34 0.00 0.00 175.22 173.17 1buq s ALA 81 N -3.86 0.60 0.26 1.99 0.00 -1.26 0.23 121.76 119.72 1buq s ALA 81 Ca 0.07 -1.25 -0.08 0.00 0.00 0.00 0.00 51.96 50.70 1buq s ALA 81 Cb 0.03 0.30 0.03 0.00 0.00 0.00 0.00 23.12 23.48 1buq s ALA 81 CO -0.09 -0.36 0.49 1.97 0.00 0.00 0.00 175.76 177.78 1buq n PHE 82 N 0.08 -1.77 -4.93 0.00 -1.74 -1.12 -4.46 117.46 103.52 1buq n PHE 82 Ca -0.13 -1.33 -0.31 0.00 -0.56 0.00 0.00 57.45 55.12 1buq n PHE 82 Cb 0.61 0.58 -0.14 0.00 1.52 0.00 0.00 39.48 42.05 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 -2.45 2.41 -0.14 1.97 -4.23 -1.26 -3.40 115.64 108.53 1buq s THR 83 Ca 0.13 -1.19 0.02 0.00 -1.18 0.00 0.00 61.69 59.47 1buq s THR 83 Cb -0.03 -1.94 0.01 0.00 1.34 0.00 0.00 72.50 71.89 1buq s THR 83 CO 0.09 0.44 -0.21 -0.69 -0.54 0.00 0.00 174.62 173.71 1buq s VAL 84 N -0.78 1.97 -0.33 2.29 1.01 0.12 -3.68 120.40 121.00 1buq s VAL 84 Ca 0.12 -0.92 -0.06 0.00 0.00 0.00 0.00 61.98 61.12 1buq s VAL 84 Cb -0.10 -1.76 0.04 0.00 0.00 0.00 0.00 36.38 34.56 1buq s VAL 84 CO 0.02 0.53 0.09 -0.94 0.00 0.00 0.00 175.10 174.80 1buq s SER 85 N 0.93 5.25 0.25 3.32 1.04 -0.99 0.64 113.70 124.15 1buq s SER 85 Ca -0.05 -1.10 0.03 0.00 0.48 0.00 0.00 55.95 55.31 1buq s SER 85 Cb -0.15 -1.85 -0.05 0.00 0.10 0.00 0.00 66.02 64.06 1buq s SER 85 CO -0.04 -0.30 0.03 0.72 0.98 0.00 0.00 173.24 174.63 1buq s PHE 86 N 1.40 1.63 0.20 5.02 -0.71 -0.41 0.12 117.98 125.22 1buq s PHE 86 Ca -0.02 -0.99 -0.10 0.00 -1.04 0.00 0.00 56.93 54.78 1buq s PHE 86 Cb -0.19 -0.97 -0.01 0.00 -1.21 0.00 0.00 43.02 40.63 1buq s PHE 86 CO 0.02 -0.10 0.35 -2.00 -1.34 0.00 0.00 175.22 172.15 1buq s GLU 87 N -3.91 1.31 0.00 1.99 2.12 -1.25 -0.20 118.70 118.76 1buq s GLU 87 Ca 0.32 -1.23 0.00 0.00 0.36 0.00 0.00 54.97 54.42 1buq s GLU 87 Cb 0.07 0.41 0.00 0.00 0.26 0.00 0.00 34.13 34.87 1buq s GLU 87 CO 0.11 -0.51 0.00 1.97 -0.54 0.00 0.00 175.26 176.30 1buq n PHE 88 N -0.29 0.00 0.29 5.30 1.16 -1.26 -4.87 117.46 117.79 1buq n PHE 88 Ca -0.05 0.00 0.14 0.00 -1.87 0.00 0.00 57.45 55.67 1buq n PHE 88 Cb 0.63 0.00 0.85 0.00 -1.61 0.00 0.00 39.48 39.35 1buq n PHE 88 CO 0.00 0.00 0.00 -0.56 -1.87 0.00 0.00 176.76 174.33 1buq h GLN 89 N 0.00 0.00 0.00 3.97 -0.00 -2.05 -3.45 115.11 113.58 1buq h GLN 89 Ca 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 58.65 58.65 1buq h GLN 89 Cb 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 27.48 27.48 1buq h GLN 89 CO 0.00 0.04 0.00 0.41 -0.00 0.00 0.00 178.83 179.28 1buq n GLY 90 N -1.15 -1.02 3.66 0.06 0.00 -1.26 -5.10 105.19 100.37 1buq n GLY 90 Ca -0.03 0.44 -0.47 0.00 0.00 0.00 0.00 46.02 45.96 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 0.00 2.17 -3.20 1.61 0.63 -1.26 -4.92 116.66 111.69 1buq n ARG 91 Ca 0.00 0.77 -0.39 0.00 -0.92 0.00 0.00 57.85 57.31 1buq n ARG 91 Cb 0.00 -2.73 -0.06 0.00 0.45 0.00 0.00 32.46 30.12 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 4.50 4.24 -0.03 -0.14 0.00 -1.26 -4.03 119.74 123.02 1buq s LYS 92 Ca 0.94 0.51 -0.00 0.00 0.00 0.00 0.00 55.97 57.42 1buq s LYS 92 Cb -0.64 -3.54 -0.04 0.00 0.00 0.00 0.00 37.83 33.61 1buq s LYS 92 CO 0.49 -0.12 0.03 0.99 0.00 0.00 0.00 175.35 176.75 1buq s THR 93 N 1.51 4.45 0.54 3.79 2.01 0.72 -3.94 115.64 124.72 1buq s THR 93 Ca 0.27 -0.40 0.06 0.00 0.31 0.00 0.00 61.69 61.93 1buq s THR 93 Cb -0.16 -2.96 0.04 0.00 0.01 0.00 0.00 72.50 69.43 1buq s THR 93 CO 0.10 0.45 0.46 0.54 -0.69 0.00 0.00 174.62 175.48 1buq s VAL 94 N -1.06 1.78 -0.09 3.82 0.11 -1.26 -1.29 120.40 122.42 1buq s VAL 94 Ca 0.19 -1.42 -0.15 0.00 -2.93 0.00 0.00 61.98 57.67 1buq s VAL 94 Cb -0.12 -2.19 0.03 0.00 -1.53 0.00 0.00 36.38 32.57 1buq s VAL 94 CO 0.09 0.00 0.37 -0.69 -3.33 0.00 0.00 175.10 171.54 1buq s VAL 95 N -2.74 0.02 -0.48 2.04 1.01 0.21 -1.20 120.40 119.26 1buq s VAL 95 Ca 0.39 -0.20 0.07 0.00 0.00 0.00 0.00 61.98 62.24 1buq s VAL 95 Cb -0.03 -0.60 0.24 0.00 0.00 0.00 0.00 36.38 35.99 1buq s VAL 95 CO 0.24 -0.11 0.57 0.00 0.00 0.00 0.00 175.10 175.80 1buq n ALA 96 N 2.08 2.99 -2.69 5.51 0.00 0.77 0.10 120.51 129.28 1buq n ALA 96 Ca -0.17 -3.82 -0.14 0.00 0.00 0.00 0.00 53.44 49.31 1buq n ALA 96 Cb 0.57 -0.84 0.06 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 1.40 0.44 -3.84 0.00 -0.04 -1.22 -4.67 135.00 127.07 1buq n PRO 97 Ca 0.24 -1.66 -0.13 0.00 -0.04 0.00 0.00 63.50 61.91 1buq n PRO 97 Cb 0.48 -0.28 -0.15 0.00 -0.04 0.00 0.00 33.50 33.51 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 -1.42 -0.01 0.29 0.52 1.09 -0.91 -2.80 121.20 117.95 1buq s ILE 98 Ca 0.37 0.08 0.08 0.00 -1.10 0.00 0.00 60.65 60.08 1buq s ILE 98 Cb -0.02 -0.04 -0.04 0.00 -1.06 0.00 0.00 42.46 41.29 1buq s ILE 98 CO 0.24 0.04 0.13 -0.62 -0.10 0.00 0.00 174.94 174.62 1buq s ASP 99 N 0.40 4.95 0.43 3.58 -1.08 0.63 -1.46 116.67 124.13 1buq s ASP 99 Ca -0.03 -0.55 0.07 0.00 -0.52 0.00 0.00 52.55 51.52 1buq s ASP 99 Cb -0.05 -0.99 -0.02 0.00 -1.46 0.00 0.00 42.92 40.40 1buq s ASP 99 CO -0.01 -0.13 0.32 -2.28 0.52 0.00 0.00 175.17 173.59 1buq s HIS 100 N -2.29 2.52 -0.04 -5.34 5.65 0.63 -0.25 115.29 116.16 1buq s HIS 100 Ca 0.35 -0.57 -0.09 0.00 0.25 0.00 0.00 55.06 55.00 1buq s HIS 100 Cb -0.06 -2.07 0.01 0.00 -1.18 0.00 0.00 32.58 29.29 1buq s HIS 100 CO 0.23 -0.08 0.21 -0.06 -0.65 0.00 0.00 174.74 174.39 1buq s PHE 101 N -2.56 -0.13 -0.15 3.88 0.08 0.65 -3.67 117.98 116.08 1buq s PHE 101 Ca 0.44 0.28 -0.04 0.00 0.12 0.00 0.00 56.93 57.73 1buq s PHE 101 Cb -0.01 0.04 0.07 0.00 -0.57 0.00 0.00 43.02 42.55 1buq s PHE 101 CO 0.25 -0.23 0.20 0.50 -0.10 0.00 0.00 175.22 175.85 1buq s ARG 102 N -0.67 0.13 0.12 0.44 3.52 -0.10 -0.37 118.95 122.02 1buq s ARG 102 Ca -0.08 0.38 0.01 0.00 -0.13 0.00 0.00 55.73 55.91 1buq s ARG 102 Cb -0.04 -0.78 0.02 0.00 -1.56 0.00 0.00 34.95 32.59 1buq s ARG 102 CO 0.01 -0.49 0.17 1.19 -0.81 0.00 0.00 175.30 175.37 1buq n PHE 103 N 5.32 -3.16 0.00 5.12 3.01 -0.58 -1.85 117.46 125.33 1buq n PHE 103 Ca -0.05 -0.33 0.00 0.00 1.01 0.00 0.00 57.45 58.07 1buq n PHE 103 Cb 0.50 -0.12 0.00 0.00 -0.01 0.00 0.00 39.48 39.85 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 -2.95 2.94 -0.68 4.37 0.23 -1.26 -4.66 115.26 113.24 1buq n ASN 104 Ca 0.03 0.00 -0.03 0.00 -0.53 0.00 0.00 54.58 54.05 1buq n ASN 104 Cb 0.11 0.19 -0.03 0.00 -2.08 0.00 0.00 39.78 37.97 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 2.38 0.72 2.27 4.83 0.00 -1.26 -5.02 105.19 109.10 1buq n GLY 105 Ca 0.00 0.00 -0.06 0.00 0.00 0.00 0.00 46.02 45.96 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 0.00 -1.43 0.16 4.61 0.00 -1.26 -4.96 120.51 117.63 1buq n ALA 106 Ca -0.11 0.06 0.00 0.00 0.00 0.00 0.00 53.44 53.38 1buq n ALA 106 Cb 0.55 -2.66 0.00 0.00 0.00 0.00 0.00 19.45 17.35 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 -1.38 -1.38 0.00 0.00 0.00 -1.26 -5.02 105.19 96.15 1buq n GLY 107 Ca -0.03 0.27 0.00 0.00 0.00 0.00 0.00 46.02 46.27 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 -3.21 1.82 -4.32 1.61 5.02 -1.26 -4.99 118.16 112.82 1buq n LYS 108 Ca 0.00 0.00 -0.35 0.00 -2.02 0.00 0.00 58.31 55.94 1buq n LYS 108 Cb 0.00 0.00 -0.09 0.00 -0.02 0.00 0.00 35.03 34.92 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 -0.56 4.45 0.00 -0.18 1.01 0.58 -4.31 120.40 121.39 1buq s VAL 109 Ca 0.00 -0.19 0.00 0.00 0.00 0.00 0.00 61.98 61.79 1buq s VAL 109 Cb 0.00 -2.88 0.00 0.00 0.00 0.00 0.00 36.38 33.50 1buq s VAL 109 CO 0.00 0.61 0.00 1.33 0.00 0.00 0.00 175.10 177.04 1buq n VAL 110 N 2.14 0.00 -3.64 2.92 0.24 -0.92 0.18 118.33 119.25 1buq n VAL 110 Ca -0.19 0.00 -0.12 0.00 -2.04 0.00 0.00 64.34 61.99 1buq n VAL 110 Cb 0.54 -0.15 -0.06 0.00 -1.47 0.00 0.00 33.84 32.70 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 -2.13 -0.29 -0.14 -1.34 0.01 -0.77 0.43 113.70 109.47 1buq s SER 111 Ca 0.00 -0.07 -0.29 0.00 1.31 0.00 0.00 55.95 56.90 1buq s SER 111 Cb 0.00 0.45 0.07 0.00 0.21 0.00 0.00 66.02 66.75 1buq s SER 111 CO 0.00 -0.73 0.70 -0.32 0.41 0.00 0.00 173.24 173.30 1buq s MET 112 N -2.87 0.97 0.09 12.44 1.75 0.23 -0.93 119.30 130.97 1buq s MET 112 Ca -0.03 0.56 0.06 0.00 -1.25 0.00 0.00 55.69 55.03 1buq s MET 112 Cb -0.00 0.46 -0.03 0.00 2.84 0.00 0.00 34.83 38.10 1buq s MET 112 CO -0.05 -0.24 -0.16 1.03 -0.65 0.00 0.00 175.02 174.95 1buq s ARG 113 N -0.56 0.94 0.14 4.11 0.52 -1.24 -2.37 118.95 120.49 1buq s ARG 113 Ca -0.06 -1.05 0.10 0.00 -0.52 0.00 0.00 55.73 54.20 1buq s ARG 113 Cb -0.02 -1.02 -0.04 0.00 0.52 0.00 0.00 34.95 34.39 1buq s ARG 113 CO 0.06 0.23 -0.23 0.00 0.02 0.00 0.00 175.30 175.38 1buq s ALA 114 N -1.31 2.53 -0.05 2.13 0.00 -1.11 0.23 121.76 124.19 1buq s ALA 114 Ca 0.02 -1.46 -0.10 0.00 0.00 0.00 0.00 51.96 50.42 1buq s ALA 114 Cb -0.10 -0.48 0.02 0.00 0.00 0.00 0.00 23.12 22.56 1buq s ALA 114 CO 0.03 0.54 0.23 -1.17 0.00 0.00 0.00 175.76 175.39 1buq s LEU 115 N -2.22 1.15 0.00 0.00 0.20 -0.53 -4.47 118.68 112.81 1buq s LEU 115 Ca 0.17 0.19 0.00 0.00 0.69 0.00 0.00 54.13 55.18 1buq s LEU 115 Cb -0.10 0.90 0.00 0.00 -0.43 0.00 0.00 46.19 46.56 1buq s LEU 115 CO 0.08 -0.25 0.00 2.22 -0.29 0.00 0.00 176.35 178.11 1buq n PHE 116 N 2.12 0.00 -3.92 5.38 1.16 -1.26 -2.14 117.46 118.80 1buq n PHE 116 Ca -0.18 0.00 0.00 0.00 -1.87 0.00 0.00 57.45 55.40 1buq n PHE 116 Cb 0.57 0.00 0.00 0.00 -1.61 0.00 0.00 39.48 38.44 1buq n PHE 116 CO 0.00 0.00 0.00 0.41 -1.87 0.00 0.00 176.76 175.30 1buq n GLY 117 N 0.00 0.42 0.00 4.97 0.00 -1.26 -4.95 105.19 104.37 1buq n GLY 117 Ca 0.00 -0.79 0.07 0.00 0.00 0.00 0.00 46.02 45.30 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 0.15 -0.01 1.61 2.13 -1.26 -1.88 120.64 121.38 1buq n GLU 118 Ca 0.00 0.18 -0.08 0.00 0.66 0.00 0.00 57.16 57.93 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 -0.22 -0.41 0.00 0.00 177.13 176.50 1buq h LYS 119 N 0.00 0.00 -0.13 5.31 3.64 -1.99 -3.29 116.57 120.11 1buq h LYS 119 Ca 0.00 0.00 0.00 0.00 -1.27 0.00 0.00 60.65 59.38 1buq h LYS 119 Cb 0.15 0.00 0.00 0.00 -0.41 0.00 0.00 32.23 31.97 1buq h LYS 119 CO 0.00 0.57 0.00 0.09 -2.27 0.00 0.00 179.45 177.84 1buq n ASN 120 N -3.09 1.48 -1.61 4.20 5.03 -0.79 -4.85 115.26 115.64 1buq n ASN 120 Ca -0.14 -1.65 0.00 0.00 0.87 0.00 0.00 54.58 53.66 1buq n ASN 120 Cb 1.02 -0.08 0.00 0.00 -1.02 0.00 0.00 39.78 39.70 1buq n ASN 120 CO 0.00 0.00 0.00 -0.38 -1.83 0.00 0.00 177.26 175.05 1buq n ILE 121 N 0.19 0.00 -4.00 2.41 2.08 -1.17 0.27 119.36 119.15 1buq n ILE 121 Ca 0.16 0.00 -0.12 0.00 0.56 0.00 0.00 62.75 63.35 1buq n ILE 121 Cb 0.31 -1.43 -0.03 0.00 -0.75 0.00 0.00 39.64 37.74 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 0.70 0.69 -0.21 1.39 2.46 -0.34 -4.54 115.29 115.43 1buq s HIS 122 Ca 0.00 -1.06 -0.17 0.00 0.47 0.00 0.00 55.06 54.31 1buq s HIS 122 Cb 0.00 0.20 0.06 0.00 -0.13 0.00 0.00 32.58 32.71 1buq s HIS 122 CO 0.00 -1.22 0.55 0.00 -2.47 0.00 0.00 174.74 171.60 1buq s ALA 123 N -3.05 -1.40 0.00 1.58 0.00 -1.26 -4.45 121.76 113.18 1buq s ALA 123 Ca 0.25 1.72 0.00 0.00 0.00 0.00 0.00 51.96 53.93 1buq s ALA 123 Cb -0.02 -1.01 0.00 0.00 0.00 0.00 0.00 23.12 22.09 1buq s ALA 123 CO 0.16 -0.28 0.00 0.41 0.00 0.00 0.00 175.76 176.04 1buq n GLY 124 N 3.38 2.34 0.55 0.00 0.00 -1.25 -4.94 105.19 105.26 1buq n GLY 124 Ca -0.17 -0.32 0.07 0.00 0.00 0.00 0.00 46.02 45.60 1buq n GLY 124 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32