#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 2.07 -0.46 3.17 0.02 -1.26 -5.09 114.94 113.38 1buq s ASN 2 Ca 0.00 -0.34 -0.22 0.00 -1.02 0.00 0.00 52.86 51.28 1buq s ASN 2 Cb 0.00 -0.91 0.03 0.00 0.02 0.00 0.00 41.25 40.39 1buq s ASN 2 CO 0.00 -0.01 0.73 -0.89 0.02 0.00 0.00 177.10 176.95 1buq s THR 3 N 0.99 4.71 -2.00 1.60 2.01 -1.26 -4.88 115.64 116.82 1buq s THR 3 Ca -0.08 0.18 0.20 0.00 0.31 0.00 0.00 61.69 62.30 1buq s THR 3 Cb -0.15 -4.30 0.57 0.00 0.01 0.00 0.00 72.50 68.63 1buq s THR 3 CO -0.01 -0.73 1.63 -0.81 -0.69 0.00 0.00 174.62 174.01 1buq n PRO 4 N 6.56 0.75 0.00 4.92 -0.04 -1.26 -4.19 135.00 141.74 1buq n PRO 4 Ca -0.00 0.00 0.00 0.00 -0.04 0.00 0.00 63.50 63.46 1buq n PRO 4 Cb 0.48 -1.42 0.00 0.00 -0.04 0.00 0.00 33.50 32.52 1buq n PRO 4 CO 0.00 0.00 0.00 -1.91 -0.04 0.00 0.00 175.50 173.55 1buq n GLU 5 N -0.92 0.00 -0.42 0.54 2.13 -1.26 0.20 120.64 120.91 1buq n GLU 5 Ca 0.15 0.08 0.36 0.00 0.66 0.00 0.00 57.16 58.42 1buq n GLU 5 Cb 0.07 -1.05 0.69 0.00 0.27 0.00 0.00 31.44 31.42 1buq n GLU 5 CO 0.00 0.00 0.00 1.12 -0.41 0.00 0.00 177.13 177.84 1buq h HIS 6 N 0.00 0.26 0.36 4.31 2.07 -1.98 0.40 115.15 120.57 1buq h HIS 6 Ca 0.00 0.01 -0.02 0.00 -2.85 0.00 0.00 60.37 57.51 1buq h HIS 6 Cb 0.00 -0.07 0.00 0.00 2.57 0.00 0.00 27.41 29.91 1buq h HIS 6 CO 0.02 -0.03 -0.17 0.52 -3.07 0.00 0.00 177.93 175.19 1buq h MET 7 N 0.11 -0.46 -0.85 5.12 2.86 -1.69 -3.09 114.93 116.93 1buq h MET 7 Ca 0.69 0.03 0.04 0.00 -2.06 0.00 0.00 59.70 58.41 1buq h MET 7 Cb 2.43 0.11 -0.05 0.00 0.06 0.00 0.00 31.60 34.15 1buq h MET 7 CO -0.16 -0.18 0.56 1.15 1.06 0.00 0.00 176.91 179.33 1buq h THR 8 N -1.02 1.12 -0.87 2.22 2.02 0.43 -1.22 112.91 115.58 1buq h THR 8 Ca -0.05 -0.35 0.19 0.00 0.77 0.00 0.00 66.41 66.96 1buq h THR 8 Cb 0.49 -0.00 -0.11 0.00 -1.74 0.00 0.00 68.15 66.79 1buq h THR 8 CO 0.08 0.19 0.41 0.00 0.37 0.00 0.00 175.52 176.57 1buq h ALA 9 N 1.51 1.36 0.00 6.16 0.00 -0.33 2.13 119.26 130.09 1buq h ALA 9 Ca 0.34 0.13 -0.00 0.00 0.00 0.00 0.00 54.91 55.38 1buq h ALA 9 Cb 0.06 0.08 -0.00 0.00 0.00 0.00 0.00 17.79 17.93 1buq h ALA 9 CO -0.11 -0.23 -0.00 0.28 0.00 0.00 0.00 179.25 179.19 1buq h VAL 10 N 0.49 0.09 0.03 0.00 2.07 -1.13 -1.20 116.25 116.60 1buq h VAL 10 Ca 0.52 -0.00 -0.27 0.00 0.82 0.00 0.00 66.70 67.76 1buq h VAL 10 Cb 0.88 1.00 -0.03 0.00 -1.52 0.00 0.00 31.29 31.62 1buq h VAL 10 CO -0.46 0.00 -1.48 0.52 0.02 0.00 0.00 177.57 176.17 1buq n VAL 11 N -3.22 1.59 0.38 2.57 0.31 0.69 -2.66 118.33 117.99 1buq n VAL 11 Ca -0.03 -0.17 -0.17 0.00 -0.01 0.00 0.00 64.34 63.96 1buq n VAL 11 Cb 0.07 -1.97 -0.08 0.00 -0.91 0.00 0.00 33.84 30.95 1buq n VAL 11 CO 0.00 0.00 0.00 -0.61 -1.32 0.00 0.00 176.83 174.90 1buq h GLN 12 N -0.78 -0.99 -0.54 5.55 5.75 -0.40 0.20 115.11 123.90 1buq h GLN 12 Ca -0.38 0.07 0.08 0.00 -0.15 0.00 0.00 58.65 58.27 1buq h GLN 12 Cb 1.47 0.23 -0.07 0.00 1.07 0.00 0.00 27.48 30.18 1buq h GLN 12 CO -0.16 -0.66 0.16 0.00 -2.65 0.00 0.00 178.83 175.52 1buq h ARG 13 N -1.03 0.31 -0.89 1.69 3.08 -1.45 1.69 114.38 117.79 1buq h ARG 13 Ca -0.09 -0.02 0.21 0.00 0.07 0.00 0.00 59.98 60.14 1buq h ARG 13 Cb 0.82 -0.07 -0.12 0.00 0.08 0.00 0.00 29.97 30.68 1buq h ARG 13 CO 0.11 0.21 0.40 -0.92 -1.07 0.00 0.00 179.97 178.69 1buq h TYR 14 N 0.32 0.67 0.13 3.04 5.03 -1.24 0.69 116.97 125.61 1buq h TYR 14 Ca 0.27 0.04 -0.35 0.00 2.58 0.00 0.00 58.73 61.27 1buq h TYR 14 Cb 0.34 -0.16 -0.01 0.00 1.55 0.00 0.00 36.73 38.45 1buq h TYR 14 CO -0.19 -0.01 -1.87 0.28 -1.32 0.00 0.00 178.16 175.05 1buq h VAL 15 N 0.44 0.77 -1.04 1.81 2.07 0.11 -3.08 116.25 117.32 1buq h VAL 15 Ca 0.54 -2.46 0.27 0.00 0.82 0.00 0.00 66.70 65.87 1buq h VAL 15 Cb 0.99 2.59 -0.11 0.00 -1.52 0.00 0.00 31.29 33.24 1buq h VAL 15 CO -0.50 0.85 0.65 0.00 0.02 0.00 0.00 177.57 178.59 1buq h ALA 16 N 0.20 2.09 -0.08 1.67 0.00 0.34 2.31 119.26 125.79 1buq h ALA 16 Ca -0.38 0.09 -0.16 0.00 0.00 0.00 0.00 54.91 54.46 1buq h ALA 16 Cb 2.05 0.03 -0.01 0.00 0.00 0.00 0.00 17.79 19.86 1buq h ALA 16 CO 0.12 -0.53 -0.65 0.00 0.00 0.00 0.00 179.25 178.18 1buq h ALA 17 N 1.66 0.74 0.71 0.00 0.00 -0.99 -0.88 119.26 120.49 1buq h ALA 17 Ca 0.62 -0.57 -0.03 0.00 0.00 0.00 0.00 54.91 54.93 1buq h ALA 17 Cb 1.45 -0.08 0.01 0.00 0.00 0.00 0.00 17.79 19.17 1buq h ALA 17 CO -0.37 0.75 -0.34 -0.07 0.00 0.00 0.00 179.25 179.22 1buq h LEU 18 N 0.23 -0.80 -0.94 0.00 3.38 0.35 2.13 115.31 119.65 1buq h LEU 18 Ca -0.01 0.03 0.18 0.00 0.09 0.00 0.00 57.88 58.17 1buq h LEU 18 Cb 1.19 0.21 -0.11 0.00 0.09 0.00 0.00 40.66 42.04 1buq h LEU 18 CO 0.11 -0.45 0.53 -1.13 0.09 0.00 0.00 178.44 177.58 1buq h ASN 19 N -1.20 0.64 -0.09 -0.43 -1.24 0.62 0.81 115.58 114.70 1buq h ASN 19 Ca -0.10 0.10 0.00 0.00 0.71 0.00 0.00 56.30 57.02 1buq h ASN 19 Cb 0.73 -0.00 0.00 0.00 0.73 0.00 0.00 38.32 39.78 1buq h ASN 19 CO 0.16 0.21 0.00 0.00 -1.29 0.00 0.00 177.43 176.51 1buq n ALA 20 N -2.38 2.55 -3.93 1.57 0.00 -0.34 -4.86 120.51 113.12 1buq n ALA 20 Ca 0.21 -0.47 -0.30 0.00 0.00 0.00 0.00 53.44 52.89 1buq n ALA 20 Cb 0.54 -1.14 0.02 0.00 0.00 0.00 0.00 19.45 18.87 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 1.14 -0.45 3.23 0.00 0.00 0.50 -4.89 105.19 104.71 1buq n GLY 21 Ca 0.18 0.18 -0.41 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 -3.50 6.69 0.66 1.61 2.15 0.60 -4.86 116.67 120.02 1buq s ASP 22 Ca 0.56 -3.67 0.26 0.00 0.43 0.00 0.00 52.55 50.13 1buq s ASP 22 Cb -0.28 -2.06 1.40 0.00 -0.30 0.00 0.00 42.92 41.67 1buq s ASP 22 CO 0.84 -0.23 1.79 -0.07 -0.17 0.00 0.00 175.17 177.33 1buq h LEU 23 N 6.33 0.00 0.47 -1.34 -0.00 -1.90 -1.02 115.31 117.85 1buq h LEU 23 Ca 0.17 0.00 -0.02 0.00 -0.00 0.00 0.00 57.88 58.03 1buq h LEU 23 Cb 0.84 0.00 0.00 0.00 -0.00 0.00 0.00 40.66 41.51 1buq h LEU 23 CO 0.94 0.00 -0.22 -0.78 -0.00 0.00 0.00 178.44 178.37 1buq h ASP 24 N 0.00 -0.53 0.25 -0.43 3.58 -1.95 0.32 116.42 117.66 1buq h ASP 24 Ca 0.03 -0.01 -0.05 0.00 0.42 0.00 0.00 57.03 57.42 1buq h ASP 24 Cb 0.92 0.14 -0.01 0.00 1.72 0.00 0.00 39.33 42.10 1buq h ASP 24 CO -0.00 -0.34 -0.23 1.23 -2.88 0.00 0.00 179.24 177.03 1buq h GLY 25 N -0.68 0.00 0.70 -0.78 0.00 -1.59 0.91 103.07 101.63 1buq h GLY 25 Ca -0.06 0.00 -0.03 0.00 0.00 0.00 0.00 47.33 47.23 1buq h GLY 25 CO 0.11 0.00 -0.34 -2.22 0.00 0.00 0.00 176.54 174.09 1buq h ILE 26 N 0.00 0.00 -0.86 2.60 2.04 -1.15 0.59 117.51 120.72 1buq h ILE 26 Ca -0.00 -0.31 -0.02 0.00 1.00 0.00 0.00 64.86 65.53 1buq h ILE 26 Cb 0.41 0.00 -0.04 0.00 -0.74 0.00 0.00 36.82 36.45 1buq h ILE 26 CO 0.03 0.00 0.48 0.58 0.00 0.00 0.00 178.15 179.24 1buq h VAL 27 N -1.25 1.25 -0.10 1.67 2.07 -0.20 0.37 116.25 120.06 1buq h VAL 27 Ca -0.10 -0.62 0.04 0.00 0.82 0.00 0.00 66.70 66.85 1buq h VAL 27 Cb 0.72 0.09 -0.04 0.00 -1.52 0.00 0.00 31.29 30.53 1buq h VAL 27 CO 0.16 0.28 -0.14 0.00 0.02 0.00 0.00 177.57 177.88 1buq h ALA 28 N 1.26 -0.08 0.00 1.67 0.00 0.94 0.21 119.26 123.25 1buq h ALA 28 Ca 0.30 0.04 -0.03 0.00 0.00 0.00 0.00 54.91 55.23 1buq h ALA 28 Cb 0.02 0.29 -0.00 0.00 0.00 0.00 0.00 17.79 18.09 1buq h ALA 28 CO -0.05 -0.60 -0.14 1.25 0.00 0.00 0.00 179.25 179.71 1buq h LEU 29 N -0.19 0.00 -9.40 0.00 5.85 0.93 -3.41 115.31 109.09 1buq h LEU 29 Ca 0.08 0.00 -0.56 0.00 0.84 0.00 0.00 57.88 58.24 1buq h LEU 29 Cb 0.31 0.00 -0.06 0.00 0.37 0.00 0.00 40.66 41.28 1buq h LEU 29 CO -0.22 0.14 0.04 -0.36 -0.34 0.00 0.00 178.44 177.71 1buq s PHE 30 N -4.34 3.60 1.03 1.25 0.40 0.12 -2.29 117.98 117.74 1buq s PHE 30 Ca -0.03 1.20 -0.22 0.00 -0.60 0.00 0.00 56.93 57.28 1buq s PHE 30 Cb 0.14 -2.74 -0.04 0.00 0.51 0.00 0.00 43.02 40.89 1buq s PHE 30 CO 0.62 0.15 -0.75 0.00 0.70 0.00 0.00 175.22 175.94 1buq n ALA 31 N 3.53 -4.32 0.29 5.36 0.00 -1.00 -4.73 120.51 119.64 1buq n ALA 31 Ca -0.03 -1.27 0.16 0.00 0.00 0.00 0.00 53.44 52.30 1buq n ALA 31 Cb 0.51 -1.04 0.91 0.00 0.00 0.00 0.00 19.45 19.83 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 -1.59 0.00 -1.14 0.00 5.19 -1.89 -3.13 116.42 113.86 1buq h ASP 32 Ca -0.42 0.00 -0.38 0.00 -0.62 0.00 0.00 57.03 55.61 1buq h ASP 32 Cb 1.27 0.00 -0.39 0.00 0.18 0.00 0.00 39.33 40.40 1buq h ASP 32 CO 0.26 0.04 -1.16 -0.90 -3.12 0.00 0.00 179.24 174.36 1buq n ASP 33 N -3.63 1.14 -4.63 6.45 5.68 -1.26 0.42 116.55 120.72 1buq n ASP 33 Ca -0.03 -2.77 -0.29 0.00 -0.50 0.00 0.00 54.79 51.21 1buq n ASP 33 Cb 0.13 -0.46 0.19 0.00 -1.14 0.00 0.00 41.12 39.85 1buq n ASP 33 CO 0.00 0.00 0.00 0.00 -1.33 0.00 0.00 177.20 175.87 1buq s ALA 34 N -2.81 0.65 -0.03 2.12 0.00 -1.18 -3.61 121.76 116.90 1buq s ALA 34 Ca 0.29 -0.23 0.04 0.00 0.00 0.00 0.00 51.96 52.07 1buq s ALA 34 Cb 0.43 -3.17 -0.01 0.00 0.00 0.00 0.00 23.12 20.38 1buq s ALA 34 CO 0.01 -3.05 -0.15 0.95 0.00 0.00 0.00 175.76 173.51 1buq s THR 35 N -2.81 1.25 -0.07 0.00 -4.23 0.25 -2.66 115.64 107.36 1buq s THR 35 Ca 0.66 -0.65 -0.00 0.00 -1.18 0.00 0.00 61.69 60.52 1buq s THR 35 Cb -0.20 -1.06 0.02 0.00 1.34 0.00 0.00 72.50 72.60 1buq s THR 35 CO 0.59 0.36 -0.04 -0.69 -0.54 0.00 0.00 174.62 174.30 1buq s VAL 36 N -0.14 0.63 -0.48 2.29 1.01 -1.26 0.20 120.40 122.65 1buq s VAL 36 Ca 0.01 -0.09 -0.22 0.00 0.00 0.00 0.00 61.98 61.68 1buq s VAL 36 Cb -0.08 -0.70 0.03 0.00 0.00 0.00 0.00 36.38 35.63 1buq s VAL 36 CO 0.01 0.28 0.78 -1.61 0.00 0.00 0.00 175.10 174.56 1buq s GLU 37 N 1.49 3.33 -0.29 2.72 2.02 -0.64 -3.01 118.70 124.32 1buq s GLU 37 Ca -0.01 -0.28 -0.26 0.00 0.02 0.00 0.00 54.97 54.43 1buq s GLU 37 Cb -0.13 -3.99 0.19 0.00 0.10 0.00 0.00 34.13 30.30 1buq s GLU 37 CO -0.04 -1.21 1.40 0.34 0.02 0.00 0.00 175.26 175.78 1buq s ASP 38 N 2.36 -0.07 1.17 -0.19 -1.08 -1.26 -1.82 116.67 115.77 1buq s ASP 38 Ca 0.27 0.13 -0.18 0.00 -0.52 0.00 0.00 52.55 52.25 1buq s ASP 38 Cb -0.13 0.13 0.27 0.00 -1.46 0.00 0.00 42.92 41.72 1buq s ASP 38 CO 0.20 -0.03 1.10 -0.81 0.52 0.00 0.00 175.17 176.14 1buq n PRO 39 N 1.37 -2.51 -2.30 4.34 -0.04 -1.26 -4.24 135.00 130.37 1buq n PRO 39 Ca -0.08 -1.73 -0.43 0.00 -0.04 0.00 0.00 63.50 61.22 1buq n PRO 39 Cb 0.57 -1.47 -0.02 0.00 -0.04 0.00 0.00 33.50 32.54 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 -3.12 3.91 0.00 0.52 -7.23 -1.26 -2.45 120.40 110.76 1buq s VAL 40 Ca 0.68 0.98 0.00 0.00 -1.81 0.00 0.00 61.98 61.83 1buq s VAL 40 Cb -0.05 -4.04 0.00 0.00 0.56 0.00 0.00 36.38 32.85 1buq s VAL 40 CO 0.51 -0.53 0.00 0.61 -0.31 0.00 0.00 175.10 175.38 1buq n GLY 41 N 4.75 1.13 0.00 2.32 0.00 -1.26 -5.04 105.19 107.09 1buq n GLY 41 Ca 0.17 0.00 0.00 0.00 0.00 0.00 0.00 46.02 46.19 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 -3.64 1.61 7.64 -1.03 -5.15 113.62 113.05 1buq n SER 42 Ca 0.00 0.00 -0.04 0.00 1.01 0.00 0.00 58.87 59.84 1buq n SER 42 Cb 0.00 0.00 -0.07 0.00 -1.01 0.00 0.00 64.21 63.13 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 1.70 0.47 0.00 1.43 -1.05 -1.26 -4.99 118.70 115.01 1buq s GLU 43 Ca 0.00 0.80 0.00 0.00 -0.15 0.00 0.00 54.97 55.62 1buq s GLU 43 Cb 0.00 0.10 0.00 0.00 -0.44 0.00 0.00 34.13 33.79 1buq s GLU 43 CO 0.00 -0.10 0.00 -0.35 0.95 0.00 0.00 175.26 175.76 1buq n PRO 44 N 3.76 -0.87 -3.35 -4.83 -0.04 -1.25 -4.44 135.00 123.98 1buq n PRO 44 Ca -0.19 0.00 -0.11 0.00 -0.04 0.00 0.00 63.50 63.16 1buq n PRO 44 Cb 0.58 0.00 -0.08 0.00 -0.04 0.00 0.00 33.50 33.96 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 -2.47 0.37 0.28 0.54 6.06 -1.16 -4.94 118.95 117.62 1buq s ARG 45 Ca 0.00 0.16 -0.09 0.00 -2.50 0.00 0.00 55.73 53.30 1buq s ARG 45 Cb 0.00 -0.47 -0.07 0.00 0.06 0.00 0.00 34.95 34.47 1buq s ARG 45 CO 0.00 -0.93 0.61 0.45 -2.50 0.00 0.00 175.30 172.93 1buq s SER 46 N 2.49 6.57 0.00 -2.12 0.15 -1.26 -3.69 113.70 115.85 1buq s SER 46 Ca 0.10 0.94 0.00 0.00 0.70 0.00 0.00 55.95 57.69 1buq s SER 46 Cb -0.14 -2.23 0.00 0.00 -1.71 0.00 0.00 66.02 61.94 1buq s SER 46 CO -0.27 -0.17 0.00 0.61 1.20 0.00 0.00 173.24 174.61 1buq n GLY 47 N -0.57 1.17 0.01 9.45 0.00 -1.09 -4.37 105.19 109.79 1buq n GLY 47 Ca 0.01 -2.09 -0.00 0.00 0.00 0.00 0.00 46.02 43.94 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 0.00 -1.20 2.61 2.02 -0.32 -1.48 112.91 114.54 1buq h THR 48 Ca 0.00 -0.12 0.34 0.00 0.77 0.00 0.00 66.41 67.41 1buq h THR 48 Cb 0.00 0.00 -0.08 0.00 -1.74 0.00 0.00 68.15 66.33 1buq h THR 48 CO 0.00 0.00 0.83 0.00 0.37 0.00 0.00 175.52 176.72 1buq h ALA 49 N -1.88 2.82 0.05 6.16 0.00 -1.90 0.27 119.26 124.78 1buq h ALA 49 Ca -0.00 0.01 -0.00 0.00 0.00 0.00 0.00 54.91 54.92 1buq h ALA 49 Cb 0.00 0.09 0.00 0.00 0.00 0.00 0.00 17.79 17.88 1buq h ALA 49 CO 0.00 -1.23 -0.03 0.00 0.00 0.00 0.00 179.25 177.99 1buq h ALA 50 N 1.48 -0.07 -0.66 0.00 0.00 -1.76 0.66 119.26 118.90 1buq h ALA 50 Ca 0.63 -0.26 0.03 0.00 0.00 0.00 0.00 54.91 55.31 1buq h ALA 50 Cb 2.14 0.03 -0.04 0.00 0.00 0.00 0.00 17.79 19.92 1buq h ALA 50 CO -0.16 -0.27 0.41 0.82 0.00 0.00 0.00 179.25 180.06 1buq h ILE 51 N -0.62 1.09 0.21 0.00 1.08 0.52 -0.17 117.51 119.61 1buq h ILE 51 Ca -0.01 -0.28 -0.01 0.00 -0.39 0.00 0.00 64.86 64.17 1buq h ILE 51 Cb 0.54 0.20 0.00 0.00 -3.07 0.00 0.00 36.82 34.50 1buq h ILE 51 CO 0.01 0.15 -0.10 -0.09 -0.69 0.00 0.00 178.15 177.43 1buq h ARG 52 N 0.81 -0.27 -1.00 2.37 2.43 -0.79 0.37 114.38 118.30 1buq h ARG 52 Ca 0.27 0.02 0.29 0.00 -0.81 0.00 0.00 59.98 59.75 1buq h ARG 52 Cb 0.02 0.06 -0.04 0.00 -0.42 0.00 0.00 29.97 29.59 1buq h ARG 52 CO -0.10 0.08 0.93 1.49 -1.51 0.00 0.00 179.97 180.86 1buq h GLU 53 N -0.95 0.00 0.00 0.20 4.81 0.44 2.01 114.58 121.09 1buq h GLU 53 Ca -0.03 0.00 0.00 0.00 -0.13 0.00 0.00 59.36 59.20 1buq h GLU 53 Cb 0.47 0.00 0.00 0.00 0.63 0.00 0.00 28.75 29.85 1buq h GLU 53 CO 0.05 0.00 0.00 0.34 -0.73 0.00 0.00 179.01 178.67 1buq n PHE 54 N -3.68 0.00 0.29 0.92 7.35 -0.09 -2.59 117.46 119.67 1buq n PHE 54 Ca 0.22 0.00 0.15 0.00 -0.76 0.00 0.00 57.45 57.06 1buq n PHE 54 Cb 1.26 -0.26 0.74 0.00 0.35 0.00 0.00 39.48 41.57 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 0.11 -5.13 3.04 0.26 0.22 116.94 115.45 1buq h PHE 55 Ca 0.00 0.00 -0.16 0.00 3.98 0.00 0.00 57.97 61.79 1buq h PHE 55 Cb 0.00 0.00 0.01 0.00 2.56 0.00 0.00 35.95 38.52 1buq h PHE 55 CO 0.00 0.00 -0.74 0.00 -2.02 0.00 0.00 178.31 175.55 1buq h ALA 56 N 1.25 -0.04 -0.35 2.41 0.00 0.31 -2.98 119.26 119.84 1buq h ALA 56 Ca 0.03 -0.71 0.09 0.00 0.00 0.00 0.00 54.91 54.32 1buq h ALA 56 Cb 0.86 0.13 -0.02 0.00 0.00 0.00 0.00 17.79 18.76 1buq h ALA 56 CO -0.00 0.36 0.25 -0.97 0.00 0.00 0.00 179.25 178.89 1buq h ASN 57 N -0.49 0.05 -0.19 0.00 -1.24 -0.32 0.16 115.58 113.55 1buq h ASN 57 Ca -0.14 0.00 -0.15 0.00 0.71 0.00 0.00 56.30 56.72 1buq h ASN 57 Cb 1.54 -0.01 -0.01 0.00 0.73 0.00 0.00 38.32 40.57 1buq h ASN 57 CO 0.11 0.03 -0.42 -1.28 -1.29 0.00 0.00 177.43 174.58 1buq h SER 58 N 0.06 0.79 0.72 1.15 0.87 -1.35 -2.55 113.55 113.24 1buq h SER 58 Ca 0.17 -0.37 0.00 0.00 -1.23 0.00 0.00 61.79 60.36 1buq h SER 58 Cb 0.59 -0.22 0.00 0.00 -0.44 0.00 0.00 62.40 62.32 1buq h SER 58 CO -0.01 1.10 0.00 0.25 -0.53 0.00 0.00 176.83 177.64 1buq h LEU 59 N 0.60 0.00 -2.20 2.23 5.85 -0.54 -2.65 115.31 118.60 1buq h LEU 59 Ca 0.04 0.00 0.06 0.00 0.84 0.00 0.00 57.88 58.82 1buq h LEU 59 Cb 0.97 0.00 -0.01 0.00 0.37 0.00 0.00 40.66 42.00 1buq h LEU 59 CO 0.09 0.00 0.23 0.11 -0.34 0.00 0.00 178.44 178.53 1buq h LYS 60 N 0.00 0.00 -5.70 1.25 1.57 -0.97 -3.39 116.57 109.34 1buq h LYS 60 Ca 0.00 0.00 -0.59 0.00 -1.87 0.00 0.00 60.65 58.19 1buq h LYS 60 Cb 0.36 0.00 -0.09 0.00 0.08 0.00 0.00 32.23 32.58 1buq h LYS 60 CO 0.00 0.00 0.03 -1.17 -0.57 0.00 0.00 179.45 177.74 1buq s LEU 61 N -7.56 4.19 -0.60 2.94 0.20 -1.00 -4.99 118.68 111.87 1buq s LEU 61 Ca -0.05 0.84 -0.27 0.00 0.69 0.00 0.00 54.13 55.35 1buq s LEU 61 Cb 0.15 -2.84 -0.02 0.00 -0.43 0.00 0.00 46.19 43.06 1buq s LEU 61 CO 0.55 -0.18 1.79 -2.16 -0.29 0.00 0.00 176.35 176.05 1buq s PRO 62 N 1.46 2.76 0.03 0.98 0.04 -1.26 -4.95 135.00 134.06 1buq s PRO 62 Ca 0.28 0.60 0.01 0.00 0.04 0.00 0.00 61.00 61.94 1buq s PRO 62 Cb -0.16 -4.34 -0.02 0.00 0.04 0.00 0.00 34.50 30.02 1buq s PRO 62 CO 0.11 -2.58 -0.05 -0.51 0.04 0.00 0.00 177.00 174.01 1buq s LEU 63 N 8.49 2.26 -0.14 -3.56 1.02 -1.26 -4.04 118.68 121.45 1buq s LEU 63 Ca 0.65 -0.54 -0.20 0.00 0.02 0.00 0.00 54.13 54.06 1buq s LEU 63 Cb -0.13 -0.03 -0.03 0.00 0.02 0.00 0.00 46.19 46.02 1buq s LEU 63 CO 0.22 -0.26 0.58 0.00 0.02 0.00 0.00 176.35 176.91 1buq s ALA 64 N -1.49 3.46 -0.30 4.21 0.00 -0.08 -4.83 121.76 122.73 1buq s ALA 64 Ca -0.12 -0.15 -0.07 0.00 0.00 0.00 0.00 51.96 51.62 1buq s ALA 64 Cb -0.09 -2.84 0.01 0.00 0.00 0.00 0.00 23.12 20.20 1buq s ALA 64 CO -0.01 -0.23 0.09 0.08 0.00 0.00 0.00 175.76 175.69 1buq s VAL 65 N 1.15 3.95 -0.30 0.00 1.01 -1.26 -2.19 120.40 122.76 1buq s VAL 65 Ca 0.30 -0.76 0.02 0.00 0.00 0.00 0.00 61.98 61.53 1buq s VAL 65 Cb -0.16 -3.07 0.15 0.00 0.00 0.00 0.00 36.38 33.30 1buq s VAL 65 CO 0.12 0.03 0.38 -0.70 0.00 0.00 0.00 175.10 174.93 1buq s GLU 66 N 1.49 0.42 1.04 2.72 2.12 -1.24 -4.54 118.70 120.70 1buq s GLU 66 Ca 0.02 -0.07 -0.23 0.00 0.36 0.00 0.00 54.97 55.05 1buq s GLU 66 Cb -0.18 -0.44 -0.05 0.00 0.26 0.00 0.00 34.13 33.72 1buq s GLU 66 CO 0.03 -1.06 -0.81 1.28 -0.54 0.00 0.00 175.26 174.15 1buq n LEU 67 N 5.19 -2.65 0.00 2.70 4.32 -1.26 -4.15 117.00 121.14 1buq n LEU 67 Ca 0.01 -0.07 0.00 0.00 -0.02 0.00 0.00 56.01 55.93 1buq n LEU 67 Cb 0.48 -0.70 0.00 0.00 -1.62 0.00 0.00 43.42 41.59 1buq n LEU 67 CO -0.00 -2.75 0.00 1.07 -1.22 0.00 0.00 177.39 174.49 1buq n THR 68 N -3.92 0.00 -0.34 -5.08 5.66 -1.26 -4.86 114.28 104.47 1buq n THR 68 Ca -0.01 0.00 0.00 0.00 -3.05 0.00 0.00 64.05 60.99 1buq n THR 68 Cb 0.67 0.00 0.00 0.00 -1.55 0.00 0.00 70.33 69.45 1buq n THR 68 CO 0.00 0.00 0.00 0.00 -3.05 0.00 0.00 175.07 172.02 1buq n GLN 69 N -1.36 3.51 -4.93 1.09 10.64 -1.26 -5.08 117.38 119.99 1buq n GLN 69 Ca 0.00 0.00 -0.33 0.00 -1.83 0.00 0.00 57.00 54.84 1buq n GLN 69 Cb 0.00 0.00 -0.14 0.00 -0.86 0.00 0.00 30.24 29.24 1buq n GLN 69 CO 0.00 0.00 0.00 -2.00 -1.83 0.00 0.00 177.06 173.23 1buq s GLU 70 N 2.39 2.85 0.41 2.61 2.12 -1.26 -5.07 118.70 122.74 1buq s GLU 70 Ca 0.00 -0.74 -0.24 0.00 0.36 0.00 0.00 54.97 54.35 1buq s GLU 70 Cb 0.00 -2.43 -0.08 0.00 0.26 0.00 0.00 34.13 31.88 1buq s GLU 70 CO 0.00 0.42 1.12 0.08 -0.54 0.00 0.00 175.26 176.34 1buq s VAL 71 N -0.20 3.35 -0.12 3.70 1.01 -1.26 -4.73 120.40 122.15 1buq s VAL 71 Ca -0.00 1.07 -0.03 0.00 0.00 0.00 0.00 61.98 63.02 1buq s VAL 71 Cb -0.13 -3.57 -0.03 0.00 0.00 0.00 0.00 36.38 32.64 1buq s VAL 71 CO 0.03 0.04 -0.01 -0.60 0.00 0.00 0.00 175.10 174.57 1buq s ARG 72 N -2.44 3.31 -0.16 2.72 6.06 0.36 -4.97 118.95 123.84 1buq s ARG 72 Ca 0.59 -0.45 -0.08 0.00 -2.50 0.00 0.00 55.73 53.29 1buq s ARG 72 Cb -0.27 -2.87 0.06 0.00 0.06 0.00 0.00 34.95 31.93 1buq s ARG 72 CO 0.34 0.50 0.37 0.00 -2.50 0.00 0.00 175.30 174.01 1buq s ALA 73 N -0.32 -0.94 0.02 6.12 0.00 -1.26 0.11 121.76 125.49 1buq s ALA 73 Ca 0.06 1.41 0.01 0.00 0.00 0.00 0.00 51.96 53.44 1buq s ALA 73 Cb -0.12 -0.87 -0.01 0.00 0.00 0.00 0.00 23.12 22.11 1buq s ALA 73 CO 0.02 -0.26 -0.04 0.14 0.00 0.00 0.00 175.76 175.62 1buq s VAL 74 N 1.39 0.23 0.00 0.00 -7.23 -1.11 -4.80 120.40 108.89 1buq s VAL 74 Ca -0.09 -0.59 0.00 0.00 -1.81 0.00 0.00 61.98 59.48 1buq s VAL 74 Cb -0.09 -0.29 0.00 0.00 0.56 0.00 0.00 36.38 36.56 1buq s VAL 74 CO -0.12 -0.24 0.00 0.00 -0.31 0.00 0.00 175.10 174.44 1buq n ALA 75 N 2.19 0.00 0.00 1.32 0.00 -1.26 -0.31 120.51 122.45 1buq n ALA 75 Ca -0.19 0.00 0.00 0.00 0.00 0.00 0.00 53.44 53.25 1buq n ALA 75 Cb 0.57 0.00 0.00 0.00 0.00 0.00 0.00 19.45 20.02 1buq n ALA 75 CO 0.00 0.00 0.00 0.27 0.00 0.00 0.00 177.50 177.77 1buq n ASN 76 N 3.55 0.67 -1.59 0.00 6.94 -1.26 -4.85 115.26 118.72 1buq n ASN 76 Ca 0.00 -0.40 0.00 0.00 -0.02 0.00 0.00 54.58 54.16 1buq n ASN 76 Cb 0.00 0.93 0.00 0.00 -2.36 0.00 0.00 39.78 38.35 1buq n ASN 76 CO 0.00 0.00 0.00 -0.62 -1.03 0.00 0.00 177.26 175.61 1buq n GLU 77 N -1.00 1.81 0.00 -3.83 1.02 0.58 0.45 120.64 119.66 1buq n GLU 77 Ca 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 57.16 57.14 1buq n GLU 77 Cb 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 31.44 31.42 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 -3.60 0.62 0.00 0.42 -2.77 120.51 112.19 1buq n ALA 78 Ca 0.00 0.00 -0.11 0.00 0.00 0.00 0.00 53.44 53.33 1buq n ALA 78 Cb 0.00 0.00 -0.11 0.00 0.00 0.00 0.00 19.45 19.34 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 -0.89 0.23 0.00 0.00 0.30 0.21 121.76 119.61 1buq s ALA 79 Ca 0.00 1.28 -0.12 0.00 0.00 0.00 0.00 51.96 53.13 1buq s ALA 79 Cb 0.00 -0.78 -0.01 0.00 0.00 0.00 0.00 23.12 22.34 1buq s ALA 79 CO 0.00 -0.23 0.42 -0.59 0.00 0.00 0.00 175.76 175.36 1buq s PHE 80 N 1.09 0.40 0.10 0.00 -0.71 0.53 0.14 117.98 119.52 1buq s PHE 80 Ca -0.07 -0.75 -0.05 0.00 -1.04 0.00 0.00 56.93 55.02 1buq s PHE 80 Cb -0.07 0.10 -0.02 0.00 -1.21 0.00 0.00 43.02 41.82 1buq s PHE 80 CO -0.09 -0.91 0.12 0.00 -1.34 0.00 0.00 175.22 173.00 1buq s ALA 81 N -4.01 0.22 0.00 1.99 0.00 -1.26 0.18 121.76 118.88 1buq s ALA 81 Ca 0.22 -0.99 0.00 0.00 0.00 0.00 0.00 51.96 51.19 1buq s ALA 81 Cb 0.01 0.56 0.00 0.00 0.00 0.00 0.00 23.12 23.68 1buq s ALA 81 CO 0.07 -0.49 0.00 1.97 0.00 0.00 0.00 175.76 177.31 1buq n PHE 82 N -0.04 -0.83 -4.84 0.00 -1.74 -1.15 -4.48 117.46 104.37 1buq n PHE 82 Ca -0.12 0.00 -0.25 0.00 -0.56 0.00 0.00 57.45 56.52 1buq n PHE 82 Cb 0.62 0.00 -0.15 0.00 1.52 0.00 0.00 39.48 41.47 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 -2.85 1.50 -0.27 1.97 -4.23 -1.26 -3.57 115.64 106.92 1buq s THR 83 Ca 0.00 -0.88 -0.03 0.00 -1.18 0.00 0.00 61.69 59.60 1buq s THR 83 Cb 0.00 -1.26 0.02 0.00 1.34 0.00 0.00 72.50 72.61 1buq s THR 83 CO 0.00 0.36 -0.00 -0.69 -0.54 0.00 0.00 174.62 173.75 1buq s VAL 84 N -0.52 3.28 -0.52 2.29 1.01 0.48 -3.74 120.40 122.68 1buq s VAL 84 Ca 0.07 -0.97 -0.07 0.00 0.00 0.00 0.00 61.98 61.01 1buq s VAL 84 Cb -0.08 -2.71 0.13 0.00 0.00 0.00 0.00 36.38 33.73 1buq s VAL 84 CO -0.00 0.10 0.37 -0.94 0.00 0.00 0.00 175.10 174.63 1buq s SER 85 N 1.37 5.61 0.36 3.32 1.04 -0.93 -0.13 113.70 124.35 1buq s SER 85 Ca 0.00 -2.19 0.03 0.00 0.48 0.00 0.00 55.95 54.27 1buq s SER 85 Cb -0.17 -1.96 0.03 0.00 0.10 0.00 0.00 66.02 64.02 1buq s SER 85 CO -0.01 -0.59 0.24 2.22 0.98 0.00 0.00 173.24 176.07 1buq n PHE 86 N 4.49 -0.67 -3.78 5.02 -1.74 -0.75 -0.90 117.46 119.12 1buq n PHE 86 Ca -0.02 -1.56 -0.13 0.00 -0.56 0.00 0.00 57.45 55.18 1buq n PHE 86 Cb 0.41 -0.29 -0.09 0.00 1.52 0.00 0.00 39.48 41.03 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 -3.46 0.65 0.00 3.97 -6.30 -1.26 -2.15 118.70 110.15 1buq s GLU 87 Ca 0.18 -0.25 0.00 0.00 -2.50 0.00 0.00 54.97 52.40 1buq s GLU 87 Cb -0.01 0.28 0.00 0.00 0.00 0.00 0.00 34.13 34.40 1buq s GLU 87 CO 0.11 -0.18 0.00 1.19 0.02 0.00 0.00 175.26 176.41 1buq n PHE 88 N 1.25 0.00 0.46 5.30 3.72 -0.76 -4.93 117.46 122.49 1buq n PHE 88 Ca -0.22 0.00 0.06 0.00 -0.05 0.00 0.00 57.45 57.25 1buq n PHE 88 Cb 0.56 0.00 0.07 0.00 -0.94 0.00 0.00 39.48 39.17 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 0.99 0.17 -1.08 10.64 -1.26 -4.88 117.38 121.97 1buq n GLN 89 Ca 0.00 -1.35 0.00 0.00 -1.83 0.00 0.00 57.00 53.82 1buq n GLN 89 Cb 0.00 -1.25 0.00 0.00 -0.86 0.00 0.00 30.24 28.13 1buq n GLN 89 CO 0.00 0.00 0.00 0.41 -1.83 0.00 0.00 177.06 175.64 1buq n GLY 90 N 0.72 -1.60 3.87 2.61 0.00 -1.26 -5.13 105.19 104.39 1buq n GLY 90 Ca 0.08 0.37 -0.31 0.00 0.00 0.00 0.00 46.02 46.17 1buq n GLY 90 CO 0.00 0.00 0.00 0.50 0.00 0.00 0.00 173.32 173.82 1buq s ARG 91 N -2.00 3.67 -0.08 1.61 0.52 -1.26 -5.07 118.95 116.34 1buq s ARG 91 Ca 0.00 0.67 0.05 0.00 -0.52 0.00 0.00 55.73 55.93 1buq s ARG 91 Cb 0.00 -2.17 -0.01 0.00 0.52 0.00 0.00 34.95 33.30 1buq s ARG 91 CO 0.00 -0.41 -0.24 -1.59 0.02 0.00 0.00 175.30 173.09 1buq s LYS 92 N -4.78 2.84 0.02 3.54 -2.85 -1.26 -1.83 119.74 115.42 1buq s LYS 92 Ca 0.54 -0.88 0.06 0.00 -1.00 0.00 0.00 55.97 54.69 1buq s LYS 92 Cb -0.11 -2.26 -0.03 0.00 -2.06 0.00 0.00 37.83 33.37 1buq s LYS 92 CO 0.46 0.28 -0.15 0.95 0.10 0.00 0.00 175.35 176.98 1buq s THR 93 N 0.11 2.98 0.46 3.79 -4.23 -0.92 -3.93 115.64 113.90 1buq s THR 93 Ca -0.11 -1.02 0.05 0.00 -1.18 0.00 0.00 61.69 59.43 1buq s THR 93 Cb -0.16 -2.24 -0.04 0.00 1.34 0.00 0.00 72.50 71.40 1buq s THR 93 CO 0.06 0.40 0.10 0.54 -0.54 0.00 0.00 174.62 175.18 1buq s VAL 94 N -0.89 1.79 -0.03 2.29 0.11 -1.26 -1.80 120.40 120.61 1buq s VAL 94 Ca 0.14 -1.86 -0.09 0.00 -2.93 0.00 0.00 61.98 57.25 1buq s VAL 94 Cb -0.11 -2.66 0.01 0.00 -1.53 0.00 0.00 36.38 32.10 1buq s VAL 94 CO 0.05 0.00 0.20 -0.69 -3.33 0.00 0.00 175.10 171.32 1buq s VAL 95 N -2.74 0.05 -0.56 2.04 1.01 0.82 -0.80 120.40 120.22 1buq s VAL 95 Ca 0.28 -0.38 0.06 0.00 0.00 0.00 0.00 61.98 61.94 1buq s VAL 95 Cb 0.05 -0.41 0.23 0.00 0.00 0.00 0.00 36.38 36.24 1buq s VAL 95 CO 0.15 -0.21 0.60 0.00 0.00 0.00 0.00 175.10 175.64 1buq n ALA 96 N 2.03 3.38 -2.45 5.51 0.00 0.30 -0.39 120.51 128.89 1buq n ALA 96 Ca -0.18 -4.17 -0.17 0.00 0.00 0.00 0.00 53.44 48.92 1buq n ALA 96 Cb 0.57 -0.88 0.09 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 1.42 0.02 -3.89 0.00 -0.04 -1.23 -4.77 135.00 126.51 1buq n PRO 97 Ca 0.26 -1.93 -0.11 0.00 -0.04 0.00 0.00 63.50 61.68 1buq n PRO 97 Cb 0.44 -0.51 -0.13 0.00 -0.04 0.00 0.00 33.50 33.26 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 -2.23 0.03 0.27 0.52 1.09 -0.82 -2.93 121.20 117.14 1buq s ILE 98 Ca 0.48 -0.24 0.11 0.00 -1.10 0.00 0.00 60.65 59.90 1buq s ILE 98 Cb -0.03 -0.12 -0.05 0.00 -1.06 0.00 0.00 42.46 41.21 1buq s ILE 98 CO 0.32 -0.13 -0.10 -0.62 -0.10 0.00 0.00 174.94 174.31 1buq s ASP 99 N -0.39 4.07 0.50 3.58 -1.08 0.47 -1.04 116.67 122.78 1buq s ASP 99 Ca -0.04 -0.84 0.05 0.00 -0.52 0.00 0.00 52.55 51.20 1buq s ASP 99 Cb -0.03 -0.58 0.00 0.00 -1.46 0.00 0.00 42.92 40.86 1buq s ASP 99 CO -0.00 0.02 0.25 -1.00 0.52 0.00 0.00 175.17 174.96 1buq s HIS 100 N -2.42 1.95 -0.11 -5.34 3.76 0.54 -0.35 115.29 113.32 1buq s HIS 100 Ca 0.31 -0.80 -0.09 0.00 -0.15 0.00 0.00 55.06 54.33 1buq s HIS 100 Cb -0.06 -1.86 0.03 0.00 1.11 0.00 0.00 32.58 31.81 1buq s HIS 100 CO 0.17 -0.14 0.29 -0.06 -0.85 0.00 0.00 174.74 174.16 1buq s PHE 101 N -2.75 -0.34 -0.26 1.40 0.08 0.58 -3.71 117.98 112.98 1buq s PHE 101 Ca 0.29 0.82 -0.04 0.00 0.12 0.00 0.00 56.93 58.13 1buq s PHE 101 Cb 0.00 0.11 0.10 0.00 -0.57 0.00 0.00 43.02 42.66 1buq s PHE 101 CO 0.17 -0.18 0.15 0.50 -0.10 0.00 0.00 175.22 175.77 1buq s ARG 102 N 0.40 0.18 0.14 0.44 3.52 0.77 -0.43 118.95 123.97 1buq s ARG 102 Ca -0.02 -0.31 -0.00 0.00 -0.13 0.00 0.00 55.73 55.27 1buq s ARG 102 Cb -0.04 -1.25 0.03 0.00 -1.56 0.00 0.00 34.95 32.13 1buq s ARG 102 CO -0.02 -0.91 0.19 1.19 -0.81 0.00 0.00 175.30 174.94 1buq n PHE 103 N 5.27 -3.30 -0.02 5.12 3.72 0.17 -0.12 117.46 128.29 1buq n PHE 103 Ca -0.06 -0.33 -0.00 0.00 -0.05 0.00 0.00 57.45 57.02 1buq n PHE 103 Cb 0.45 -0.14 -0.06 0.00 -0.94 0.00 0.00 39.48 38.79 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 -2.98 3.17 0.01 4.37 0.23 -1.26 -4.76 115.26 114.03 1buq n ASN 104 Ca 0.03 0.00 0.00 0.00 -0.53 0.00 0.00 54.58 54.08 1buq n ASN 104 Cb 0.11 0.99 0.00 0.00 -2.08 0.00 0.00 39.78 38.80 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 2.32 -1.64 0.00 4.83 0.00 -1.26 -5.03 105.19 104.40 1buq n GLY 105 Ca -0.07 0.39 0.00 0.00 0.00 0.00 0.00 46.02 46.34 1buq n GLY 105 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1buq n ALA 106 N -2.55 0.00 0.00 4.61 0.00 -1.26 -4.45 120.51 116.87 1buq n ALA 106 Ca 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53.44 53.44 1buq n ALA 106 Cb 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19.45 19.45 1buq n ALA 106 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.50 177.91 1buq n GLY 107 N 0.00 -0.39 3.73 0.00 0.00 -1.26 -5.05 105.19 102.22 1buq n GLY 107 Ca 0.00 0.15 -0.29 0.00 0.00 0.00 0.00 46.02 45.88 1buq n GLY 107 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 1buq s LYS 108 N -2.00 2.14 0.42 1.61 -0.14 -1.26 -5.02 119.74 115.49 1buq s LYS 108 Ca 0.00 -2.16 0.05 0.00 -1.36 0.00 0.00 55.97 52.50 1buq s LYS 108 Cb 0.00 -1.72 0.01 0.00 -1.68 0.00 0.00 37.83 34.44 1buq s LYS 108 CO 0.00 -0.25 0.59 0.08 -0.76 0.00 0.00 175.35 175.01 1buq s VAL 109 N -2.76 3.40 0.00 3.17 1.01 -0.97 -4.32 120.40 119.93 1buq s VAL 109 Ca 0.25 -0.87 0.00 0.00 0.00 0.00 0.00 61.98 61.36 1buq s VAL 109 Cb 0.04 -3.19 0.00 0.00 0.00 0.00 0.00 36.38 33.23 1buq s VAL 109 CO 0.13 -0.09 0.00 0.52 0.00 0.00 0.00 175.10 175.66 1buq n VAL 110 N -1.91 0.00 -4.50 2.92 0.31 -0.95 -2.38 118.33 111.82 1buq n VAL 110 Ca 0.05 0.00 -0.25 0.00 -0.01 0.00 0.00 64.34 64.12 1buq n VAL 110 Cb 0.59 0.00 -0.10 0.00 -0.91 0.00 0.00 33.84 33.42 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 -2.61 3.76 0.16 4.52 0.01 0.82 0.86 113.70 121.22 1buq s SER 111 Ca 0.00 -1.12 -0.10 0.00 1.31 0.00 0.00 55.95 56.05 1buq s SER 111 Cb 0.00 -0.37 -0.00 0.00 0.21 0.00 0.00 66.02 65.86 1buq s SER 111 CO 0.00 -0.13 0.29 -0.32 0.41 0.00 0.00 173.24 173.49 1buq s MET 112 N -3.59 1.13 -0.08 12.44 1.75 0.52 -0.16 119.30 131.31 1buq s MET 112 Ca 0.32 -1.11 -0.03 0.00 -1.25 0.00 0.00 55.69 53.62 1buq s MET 112 Cb -0.00 0.39 0.04 0.00 2.84 0.00 0.00 34.83 38.10 1buq s MET 112 CO 0.16 -0.42 0.15 1.03 -0.65 0.00 0.00 175.02 175.30 1buq s ARG 113 N -3.94 0.05 -0.17 4.11 3.00 -1.24 -1.62 118.95 119.13 1buq s ARG 113 Ca 0.15 0.49 -0.06 0.00 0.00 0.00 0.00 55.73 56.30 1buq s ARG 113 Cb 0.03 -0.25 -0.04 0.00 0.00 0.00 0.00 34.95 34.69 1buq s ARG 113 CO -0.02 -0.26 0.04 0.00 0.00 0.00 0.00 175.30 175.06 1buq s ALA 114 N 1.90 3.32 0.07 2.13 0.00 -0.75 0.20 121.76 128.63 1buq s ALA 114 Ca -0.01 -0.76 0.07 0.00 0.00 0.00 0.00 51.96 51.26 1buq s ALA 114 Cb -0.12 -1.82 -0.03 0.00 0.00 0.00 0.00 23.12 21.15 1buq s ALA 114 CO -0.06 0.21 -0.19 -1.17 0.00 0.00 0.00 175.76 174.55 1buq s LEU 115 N 0.30 2.23 0.00 0.00 0.20 -0.21 -4.41 118.68 116.79 1buq s LEU 115 Ca 0.02 -0.59 0.00 0.00 0.69 0.00 0.00 54.13 54.25 1buq s LEU 115 Cb -0.13 -0.84 0.00 0.00 -0.43 0.00 0.00 46.19 44.79 1buq s LEU 115 CO 0.01 0.08 0.00 2.22 -0.29 0.00 0.00 176.35 178.37 1buq n PHE 116 N 1.49 0.00 -0.28 5.38 -1.74 -1.26 -1.94 117.46 119.11 1buq n PHE 116 Ca -0.19 0.00 0.00 0.00 -0.56 0.00 0.00 57.45 56.70 1buq n PHE 116 Cb 0.54 0.00 0.00 0.00 1.52 0.00 0.00 39.48 41.54 1buq n PHE 116 CO 0.00 0.00 0.00 0.41 -0.56 0.00 0.00 176.76 176.61 1buq n GLY 117 N 0.00 -2.16 0.00 4.97 0.00 -1.26 -4.93 105.19 101.82 1buq n GLY 117 Ca 0.00 -1.19 0.08 0.00 0.00 0.00 0.00 46.02 44.90 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 -0.56 0.27 -0.02 1.61 2.13 -1.26 -2.10 120.64 120.71 1buq n GLU 118 Ca 0.00 0.12 -0.08 0.00 0.66 0.00 0.00 57.16 57.86 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 -1.24 0.63 -0.26 5.31 4.81 -1.26 -3.80 118.16 122.36 1buq n LYS 119 Ca 0.08 0.28 0.05 0.00 -0.87 0.00 0.00 58.31 57.85 1buq n LYS 119 Cb 0.11 -1.78 0.17 0.00 0.02 0.00 0.00 35.03 33.54 1buq n LYS 119 CO 0.00 0.00 0.00 -1.71 1.17 0.00 0.00 177.40 176.86 1buq n ASN 120 N -3.02 2.31 -1.49 3.14 4.05 -0.89 -4.87 115.26 114.50 1buq n ASN 120 Ca -0.17 -2.14 0.00 0.00 0.45 0.00 0.00 54.58 52.72 1buq n ASN 120 Cb 1.04 -0.35 0.00 0.00 1.23 0.00 0.00 39.78 41.70 1buq n ASN 120 CO 0.00 0.00 0.00 -0.38 -3.05 0.00 0.00 177.26 173.83 1buq n ILE 121 N 0.44 0.00 -3.76 -1.44 2.08 -1.22 0.11 119.36 115.57 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 0.43 -1.40 -0.05 0.00 -0.75 0.00 0.00 39.64 37.86 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 0.84 -0.01 -0.26 1.39 2.46 0.02 -4.54 115.29 115.19 1buq s HIS 122 Ca 0.00 -0.35 -0.04 0.00 0.47 0.00 0.00 55.06 55.14 1buq s HIS 122 Cb 0.00 0.15 0.14 0.00 -0.13 0.00 0.00 32.58 32.75 1buq s HIS 122 CO 0.00 -0.70 0.50 0.00 -2.47 0.00 0.00 174.74 172.06 1buq s ALA 123 N -3.86 -1.62 0.00 1.58 0.00 -1.26 -4.19 121.76 112.41 1buq s ALA 123 Ca 0.07 1.53 0.00 0.00 0.00 0.00 0.00 51.96 53.55 1buq s ALA 123 Cb 0.02 -1.79 0.00 0.00 0.00 0.00 0.00 23.12 21.35 1buq s ALA 123 CO -0.08 -1.15 0.00 0.41 0.00 0.00 0.00 175.76 174.94 1buq n GLY 124 N 5.40 0.22 0.00 0.00 0.00 -1.25 -5.04 105.19 104.51 1buq n GLY 124 Ca -0.05 -1.22 0.00 0.00 0.00 0.00 0.00 46.02 44.75 1buq n GLY 124 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32