#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1buq n ASN 2 N 0.00 1.56 -4.64 6.12 3.02 -1.26 -4.90 115.26 115.16 1buq n ASN 2 Ca 0.00 0.72 -0.43 0.00 -0.03 0.00 0.00 54.58 54.84 1buq n ASN 2 Cb 0.00 -1.53 -0.02 0.00 -0.61 0.00 0.00 39.78 37.62 1buq n ASN 2 CO 0.00 0.00 0.00 -0.89 -2.62 0.00 0.00 177.26 173.75 1buq s THR 3 N -1.73 4.55 -1.52 3.41 2.01 -1.26 -4.87 115.64 116.23 1buq s THR 3 Ca 0.78 1.69 0.15 0.00 0.31 0.00 0.00 61.69 64.63 1buq s THR 3 Cb -0.34 -4.38 0.30 0.00 0.01 0.00 0.00 72.50 68.08 1buq s THR 3 CO 0.45 -0.44 1.42 -0.81 -0.69 0.00 0.00 174.62 174.55 1buq n PRO 4 N 6.77 0.26 0.09 4.92 -0.04 -1.26 -3.36 135.00 142.39 1buq n PRO 4 Ca 0.11 0.12 -0.12 0.00 -0.04 0.00 0.00 63.50 63.57 1buq n PRO 4 Cb 0.47 -1.50 -0.05 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 -0.31 -0.29 0.54 5.08 -1.99 0.82 114.58 118.44 1buq h GLU 5 Ca 0.00 0.02 -0.14 0.00 -1.00 0.00 0.00 59.36 58.24 1buq h GLU 5 Cb 0.12 0.07 -0.00 0.00 0.50 0.00 0.00 28.75 29.44 1buq h GLU 5 CO 0.00 -0.21 -0.36 1.12 -1.00 0.00 0.00 179.01 178.56 1buq h HIS 6 N -0.32 0.91 -0.60 4.33 2.07 -1.98 -1.78 115.15 117.78 1buq h HIS 6 Ca 0.03 -0.29 0.02 0.00 -2.85 0.00 0.00 60.37 57.28 1buq h HIS 6 Cb 0.35 -0.18 -0.04 0.00 2.57 0.00 0.00 27.41 30.11 1buq h HIS 6 CO -0.18 1.06 0.37 0.52 -3.07 0.00 0.00 177.93 176.64 1buq h MET 7 N 0.50 0.72 -0.59 5.12 2.86 -1.61 -1.78 114.93 120.15 1buq h MET 7 Ca 0.04 -0.04 -0.07 0.00 -2.06 0.00 0.00 59.70 57.56 1buq h MET 7 Cb 0.94 -0.16 -0.02 0.00 0.06 0.00 0.00 31.60 32.41 1buq h MET 7 CO 0.09 0.48 0.08 1.15 1.06 0.00 0.00 176.91 179.77 1buq h THR 8 N 0.75 1.25 -0.39 2.22 2.02 0.75 -2.75 112.91 116.76 1buq h THR 8 Ca 0.23 -0.99 0.05 0.00 0.77 0.00 0.00 66.41 66.48 1buq h THR 8 Cb -0.01 0.71 -0.05 0.00 -1.74 0.00 0.00 68.15 67.06 1buq h THR 8 CO -0.08 0.36 0.11 0.00 0.37 0.00 0.00 175.52 176.28 1buq h ALA 9 N 1.18 0.45 -0.03 6.16 0.00 -0.49 0.71 119.26 127.24 1buq h ALA 9 Ca 0.18 0.06 0.01 0.00 0.00 0.00 0.00 54.91 55.16 1buq h ALA 9 Cb 0.42 0.06 -0.00 0.00 0.00 0.00 0.00 17.79 18.26 1buq h ALA 9 CO 0.01 -0.29 0.25 0.28 0.00 0.00 0.00 179.25 179.51 1buq h VAL 10 N 0.26 0.05 0.08 0.00 2.07 -1.10 -0.16 116.25 117.44 1buq h VAL 10 Ca 0.18 0.00 -0.33 0.00 0.82 0.00 0.00 66.70 67.38 1buq h VAL 10 Cb 0.19 0.76 -0.02 0.00 -1.52 0.00 0.00 31.29 30.69 1buq h VAL 10 CO -0.21 0.00 -1.79 0.52 0.02 0.00 0.00 177.57 176.11 1buq n VAL 11 N -3.04 1.69 0.00 2.57 0.31 0.21 -3.09 118.33 116.98 1buq n VAL 11 Ca -0.02 -0.44 0.00 0.00 -0.01 0.00 0.00 64.34 63.87 1buq n VAL 11 Cb 0.32 -1.83 0.00 0.00 -0.91 0.00 0.00 33.84 31.41 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 -3.81 0.00 -0.32 5.55 7.27 0.11 -1.49 117.38 124.69 1buq n GLN 12 Ca -0.33 0.31 0.18 0.00 0.07 0.00 0.00 57.00 57.24 1buq n GLN 12 Cb 0.92 -1.28 0.36 0.00 2.41 0.00 0.00 30.24 32.65 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 0.08 -0.67 3.69 3.08 -1.41 1.63 114.38 120.77 1buq h ARG 13 Ca 0.00 -0.00 0.14 0.00 0.07 0.00 0.00 59.98 60.18 1buq h ARG 13 Cb 0.00 -0.02 -0.10 0.00 0.08 0.00 0.00 29.97 29.93 1buq h ARG 13 CO 0.00 0.05 0.12 -0.92 -1.07 0.00 0.00 179.97 178.16 1buq h TYR 14 N 0.08 0.18 0.17 3.04 5.03 -1.45 0.19 116.97 124.22 1buq h TYR 14 Ca 0.65 0.04 -0.35 0.00 2.58 0.00 0.00 58.73 61.65 1buq h TYR 14 Cb 1.44 0.02 0.00 0.00 1.55 0.00 0.00 36.73 39.75 1buq h TYR 14 CO -0.30 -0.09 -1.77 0.28 -1.32 0.00 0.00 178.16 174.96 1buq h VAL 15 N 0.23 0.90 -1.05 1.81 2.07 0.27 -3.02 116.25 117.46 1buq h VAL 15 Ca 0.37 -2.52 0.27 0.00 0.82 0.00 0.00 66.70 65.64 1buq h VAL 15 Cb 0.60 2.71 -0.10 0.00 -1.52 0.00 0.00 31.29 32.98 1buq h VAL 15 CO -0.48 0.86 0.67 0.00 0.02 0.00 0.00 177.57 178.63 1buq h ALA 16 N 0.17 2.22 -0.02 1.67 0.00 0.24 2.25 119.26 125.79 1buq h ALA 16 Ca -0.35 0.07 -0.17 0.00 0.00 0.00 0.00 54.91 54.46 1buq h ALA 16 Cb 2.08 0.04 -0.01 0.00 0.00 0.00 0.00 17.79 19.89 1buq h ALA 16 CO 0.16 -0.64 -0.75 0.00 0.00 0.00 0.00 179.25 178.02 1buq h ALA 17 N 1.63 0.70 0.63 0.00 0.00 -0.70 -1.44 119.26 120.08 1buq h ALA 17 Ca 0.61 -0.65 -0.03 0.00 0.00 0.00 0.00 54.91 54.84 1buq h ALA 17 Cb 1.53 -0.09 0.01 0.00 0.00 0.00 0.00 17.79 19.24 1buq h ALA 17 CO -0.32 0.86 -0.30 -0.07 0.00 0.00 0.00 179.25 179.41 1buq h LEU 18 N 0.10 -0.72 -0.60 0.00 3.38 0.35 1.97 115.31 119.79 1buq h LEU 18 Ca -0.02 -0.02 0.11 0.00 0.09 0.00 0.00 57.88 58.04 1buq h LEU 18 Cb 1.32 0.19 -0.08 0.00 0.09 0.00 0.00 40.66 42.18 1buq h LEU 18 CO 0.11 -0.36 0.16 -1.13 0.09 0.00 0.00 178.44 177.32 1buq h ASN 19 N -1.11 0.08 -0.33 -0.43 -1.24 0.10 0.43 115.58 113.08 1buq h ASN 19 Ca -0.09 0.10 0.00 0.00 0.71 0.00 0.00 56.30 57.02 1buq h ASN 19 Cb 0.69 0.12 0.00 0.00 0.73 0.00 0.00 38.32 39.86 1buq h ASN 19 CO 0.14 0.05 0.00 0.00 -1.29 0.00 0.00 177.43 176.33 1buq n ALA 20 N -2.54 2.49 -2.19 1.57 0.00 -0.54 -4.75 120.51 114.55 1buq n ALA 20 Ca 0.09 -0.61 -0.06 0.00 0.00 0.00 0.00 53.44 52.86 1buq n ALA 20 Cb 0.31 -0.98 -0.01 0.00 0.00 0.00 0.00 19.45 18.77 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 0.98 -0.27 2.78 0.00 0.00 0.51 -4.78 105.19 104.42 1buq n GLY 21 Ca 0.11 0.00 -0.42 0.00 0.00 0.00 0.00 46.02 45.71 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 -1.21 5.79 -0.33 1.61 2.03 0.55 -4.77 116.55 120.23 1buq n ASP 22 Ca -0.07 -3.13 0.16 0.00 0.52 0.00 0.00 54.79 52.28 1buq n ASP 22 Cb 0.47 -1.44 0.36 0.00 -0.72 0.00 0.00 41.12 39.79 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 7.26 0.49 -1.79 -2.67 5.85 -1.87 0.51 115.31 123.10 1buq h LEU 23 Ca 0.46 0.15 0.47 0.00 0.84 0.00 0.00 57.88 59.80 1buq h LEU 23 Cb 0.55 0.09 -0.07 0.00 0.37 0.00 0.00 40.66 41.61 1buq h LEU 23 CO 1.59 0.03 1.28 0.44 -0.34 0.00 0.00 178.44 181.44 1buq h ASP 24 N 0.46 0.00 0.34 1.25 5.19 -1.95 2.10 116.42 123.81 1buq h ASP 24 Ca 0.61 0.00 -0.32 0.00 -0.62 0.00 0.00 57.03 56.70 1buq h ASP 24 Cb 1.20 0.00 -0.02 0.00 0.18 0.00 0.00 39.33 40.69 1buq h ASP 24 CO -0.52 0.00 -1.75 1.23 -3.12 0.00 0.00 179.24 175.08 1buq h GLY 25 N 0.00 0.22 0.96 2.75 0.00 -0.37 -2.80 103.07 103.84 1buq h GLY 25 Ca 0.78 -0.56 -0.02 0.00 0.00 0.00 0.00 47.33 47.53 1buq h GLY 25 CO -0.01 0.49 -0.19 -2.22 0.00 0.00 0.00 176.54 174.61 1buq h ILE 26 N 0.05 0.60 -0.69 2.60 2.04 0.34 0.37 117.51 122.83 1buq h ILE 26 Ca -0.32 0.00 0.01 0.00 1.00 0.00 0.00 64.86 65.55 1buq h ILE 26 Cb 2.02 0.60 -0.04 0.00 -0.74 0.00 0.00 36.82 38.67 1buq h ILE 26 CO 0.11 0.00 0.45 0.58 0.00 0.00 0.00 178.15 179.30 1buq h VAL 27 N -0.51 1.16 -0.77 1.67 2.07 -1.12 0.59 116.25 119.34 1buq h VAL 27 Ca -0.04 -0.31 0.12 0.00 0.82 0.00 0.00 66.70 67.29 1buq h VAL 27 Cb 0.41 0.16 -0.09 0.00 -1.52 0.00 0.00 31.29 30.25 1buq h VAL 27 CO 0.06 0.17 0.37 0.00 0.02 0.00 0.00 177.57 178.19 1buq h ALA 28 N 1.26 1.10 0.00 1.67 0.00 -1.10 0.36 119.26 122.54 1buq h ALA 28 Ca 0.26 0.08 -0.11 0.00 0.00 0.00 0.00 54.91 55.14 1buq h ALA 28 Cb -0.08 0.00 -0.02 0.00 0.00 0.00 0.00 17.79 17.69 1buq h ALA 28 CO -0.07 -0.10 -0.53 1.25 0.00 0.00 0.00 179.25 179.80 1buq h LEU 29 N 0.57 0.00 -9.67 0.00 5.85 0.13 -3.44 115.31 108.76 1buq h LEU 29 Ca 0.40 0.00 -0.54 0.00 0.84 0.00 0.00 57.88 58.59 1buq h LEU 29 Cb 0.53 0.00 -0.03 0.00 0.37 0.00 0.00 40.66 41.53 1buq h LEU 29 CO -0.34 0.53 0.15 -0.36 -0.34 0.00 0.00 178.44 178.08 1buq s PHE 30 N -3.50 3.85 0.52 1.25 0.08 0.19 -2.65 117.98 117.73 1buq s PHE 30 Ca -0.00 1.55 -0.07 0.00 0.12 0.00 0.00 56.93 58.53 1buq s PHE 30 Cb 0.11 -2.75 0.11 0.00 -0.57 0.00 0.00 43.02 39.92 1buq s PHE 30 CO 0.73 0.46 0.25 0.00 -0.10 0.00 0.00 175.22 176.55 1buq n ALA 31 N 1.95 -1.51 0.23 5.36 0.00 -0.33 -4.80 120.51 121.42 1buq n ALA 31 Ca -0.05 -0.44 0.11 0.00 0.00 0.00 0.00 53.44 53.06 1buq n ALA 31 Cb 0.49 -0.04 0.51 0.00 0.00 0.00 0.00 19.45 20.42 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 -2.26 0.00 -0.28 0.00 5.19 -1.90 -3.31 116.42 113.86 1buq h ASP 32 Ca -0.11 0.00 -0.22 0.00 -0.62 0.00 0.00 57.03 56.08 1buq h ASP 32 Cb 0.38 0.00 -0.29 0.00 0.18 0.00 0.00 39.33 39.60 1buq h ASP 32 CO 0.07 0.18 -0.77 0.47 -3.12 0.00 0.00 179.24 176.07 1buq n ASP 33 N -3.37 0.25 -4.54 6.45 9.92 -1.26 -1.29 116.55 122.71 1buq n ASP 33 Ca 0.00 -2.16 -0.37 0.00 -0.53 0.00 0.00 54.79 51.73 1buq n ASP 33 Cb 0.39 0.03 0.06 0.00 -0.64 0.00 0.00 41.12 40.97 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 -0.93 -0.70 -2.89 2.24 0.00 -1.25 -3.23 120.51 113.75 1buq n ALA 34 Ca -0.03 -0.12 -0.34 0.00 0.00 0.00 0.00 53.44 52.95 1buq n ALA 34 Cb 0.83 -1.97 -0.05 0.00 0.00 0.00 0.00 19.45 18.26 1buq n ALA 34 CO 0.00 0.00 0.00 0.99 0.00 0.00 0.00 177.50 178.49 1buq s THR 35 N -1.74 5.40 0.36 0.00 2.01 0.23 -2.86 115.64 119.03 1buq s THR 35 Ca 0.71 -0.08 0.06 0.00 0.31 0.00 0.00 61.69 62.69 1buq s THR 35 Cb -0.39 -3.47 -0.07 0.00 0.01 0.00 0.00 72.50 68.58 1buq s THR 35 CO 0.52 0.41 0.01 -0.69 -0.69 0.00 0.00 174.62 174.18 1buq s VAL 36 N -1.24 1.68 -0.23 3.82 1.01 -0.67 0.24 120.40 125.01 1buq s VAL 36 Ca 0.24 -2.03 -0.04 0.00 0.00 0.00 0.00 61.98 60.15 1buq s VAL 36 Cb -0.12 -2.85 0.09 0.00 0.00 0.00 0.00 36.38 33.50 1buq s VAL 36 CO 0.14 -0.04 0.17 -1.61 0.00 0.00 0.00 175.10 173.76 1buq s GLU 37 N -3.77 0.18 0.00 2.72 2.02 -0.72 -3.45 118.70 115.68 1buq s GLU 37 Ca 0.35 -0.14 0.00 0.00 0.02 0.00 0.00 54.97 55.20 1buq s GLU 37 Cb 0.08 -1.26 0.00 0.00 0.10 0.00 0.00 34.13 33.05 1buq s GLU 37 CO 0.16 -0.83 0.00 -3.47 0.02 0.00 0.00 175.26 171.14 1buq n ASP 38 N 5.29 0.00 -3.21 -0.19 -0.08 -1.26 -2.92 116.55 114.17 1buq n ASP 38 Ca -0.05 0.00 -0.19 0.00 -1.51 0.00 0.00 54.79 53.03 1buq n ASP 38 Cb 0.47 0.00 0.15 0.00 2.34 0.00 0.00 41.12 44.07 1buq n ASP 38 CO 0.00 0.00 0.00 -0.81 0.12 0.00 0.00 177.20 176.51 1buq n PRO 39 N -0.12 -1.54 -2.58 -0.67 -0.04 -1.26 -4.26 135.00 124.54 1buq n PRO 39 Ca 0.00 -1.24 -0.42 0.00 -0.04 0.00 0.00 63.50 61.79 1buq n PRO 39 Cb 0.00 -0.96 -0.01 0.00 -0.04 0.00 0.00 33.50 32.48 1buq n PRO 39 CO 0.00 0.00 0.00 0.14 -0.04 0.00 0.00 175.50 175.60 1buq s VAL 40 N -2.62 4.06 0.00 0.52 -7.23 -1.26 -2.92 120.40 110.95 1buq s VAL 40 Ca 0.48 -1.50 0.00 0.00 -1.81 0.00 0.00 61.98 59.15 1buq s VAL 40 Cb -0.03 -5.14 0.00 0.00 0.56 0.00 0.00 36.38 31.77 1buq s VAL 40 CO 0.35 -1.99 0.00 0.61 -0.31 0.00 0.00 175.10 173.76 1buq n GLY 41 N 5.94 0.42 0.00 2.32 0.00 -1.26 -5.04 105.19 107.57 1buq n GLY 41 Ca 0.43 0.00 0.00 0.00 0.00 0.00 0.00 46.02 46.45 1buq n GLY 41 CO 0.00 0.00 0.00 -1.26 0.00 0.00 0.00 173.32 172.06 1buq n SER 42 N 0.00 0.00 -4.52 1.61 2.88 -1.15 -5.11 113.62 107.33 1buq n SER 42 Ca 0.00 0.00 -0.34 0.00 -1.33 0.00 0.00 58.87 57.20 1buq n SER 42 Cb 0.00 0.00 -0.12 0.00 -0.75 0.00 0.00 64.21 63.34 1buq n SER 42 CO 0.00 0.00 0.00 -1.83 -1.23 0.00 0.00 175.04 171.98 1buq s GLU 43 N 3.29 3.29 0.00 -1.46 -1.05 -1.26 -4.83 118.70 116.68 1buq s GLU 43 Ca 0.00 -0.54 0.00 0.00 -0.15 0.00 0.00 54.97 54.28 1buq s GLU 43 Cb 0.00 -2.77 0.00 0.00 -0.44 0.00 0.00 34.13 30.92 1buq s GLU 43 CO 0.00 0.41 0.00 -0.35 0.95 0.00 0.00 175.26 176.27 1buq n PRO 44 N 3.01 0.68 -3.67 -4.83 -0.04 -1.26 -4.60 135.00 124.28 1buq n PRO 44 Ca -0.18 0.00 -0.11 0.00 -0.04 0.00 0.00 63.50 63.18 1buq n PRO 44 Cb 0.53 0.00 -0.11 0.00 -0.04 0.00 0.00 33.50 33.88 1buq n PRO 44 CO 0.00 0.00 0.00 -0.98 -0.04 0.00 0.00 175.50 174.48 1buq s ARG 45 N -0.36 0.28 0.15 0.54 1.70 -1.22 -4.90 118.95 115.14 1buq s ARG 45 Ca 0.00 0.86 0.10 0.00 -0.47 0.00 0.00 55.73 56.22 1buq s ARG 45 Cb 0.00 0.11 -0.04 0.00 -0.57 0.00 0.00 34.95 34.45 1buq s ARG 45 CO 0.00 -0.23 -0.18 -1.54 -1.08 0.00 0.00 175.30 172.27 1buq s SER 46 N 2.15 3.84 0.00 -2.89 1.04 -1.26 -1.66 113.70 114.91 1buq s SER 46 Ca -0.04 -0.66 0.00 0.00 0.48 0.00 0.00 55.95 55.74 1buq s SER 46 Cb -0.11 -0.50 0.00 0.00 0.10 0.00 0.00 66.02 65.51 1buq s SER 46 CO -0.11 0.14 0.00 0.61 0.98 0.00 0.00 173.24 174.86 1buq n GLY 47 N 0.46 0.63 0.20 7.32 0.00 -1.14 -4.19 105.19 108.47 1buq n GLY 47 Ca -0.14 -1.79 -0.09 0.00 0.00 0.00 0.00 46.02 44.00 1buq n GLY 47 CO 0.00 0.00 0.00 -0.84 0.00 0.00 0.00 173.32 172.48 1buq h THR 48 N 0.00 0.36 -1.15 2.61 2.02 -1.49 0.73 112.91 115.99 1buq h THR 48 Ca 0.00 -0.80 0.33 0.00 0.77 0.00 0.00 66.41 66.71 1buq h THR 48 Cb 0.00 0.59 -0.05 0.00 -1.74 0.00 0.00 68.15 66.96 1buq h THR 48 CO 0.00 0.09 0.87 0.00 0.37 0.00 0.00 175.52 176.85 1buq h ALA 49 N -0.77 3.06 0.00 6.16 0.00 -1.88 0.38 119.26 126.21 1buq h ALA 49 Ca -0.04 -0.04 0.00 0.00 0.00 0.00 0.00 54.91 54.83 1buq h ALA 49 Cb 0.46 0.09 0.00 0.00 0.00 0.00 0.00 17.79 18.34 1buq h ALA 49 CO 0.07 -1.46 -0.41 0.00 0.00 0.00 0.00 179.25 177.45 1buq n ALA 50 N -2.70 0.36 -0.41 0.00 0.00 -1.16 -1.30 120.51 115.29 1buq n ALA 50 Ca 0.25 -0.36 0.35 0.00 0.00 0.00 0.00 53.44 53.67 1buq n ALA 50 Cb 1.25 0.01 0.66 0.00 0.00 0.00 0.00 19.45 21.37 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 -0.81 0.29 0.00 0.00 1.08 0.98 0.77 117.51 119.82 1buq h ILE 51 Ca 0.00 -0.05 0.00 0.00 -0.39 0.00 0.00 64.86 64.42 1buq h ILE 51 Cb 0.41 0.15 0.00 0.00 -3.07 0.00 0.00 36.82 34.30 1buq h ILE 51 CO 0.00 0.02 -0.29 -0.09 -0.69 0.00 0.00 178.15 177.10 1buq h ARG 52 N 0.14 0.00 -1.37 2.37 2.43 -0.42 -1.84 114.38 115.68 1buq h ARG 52 Ca 0.71 0.00 0.40 0.00 -0.81 0.00 0.00 59.98 60.27 1buq h ARG 52 Cb 2.35 0.00 -0.05 0.00 -0.42 0.00 0.00 29.97 31.85 1buq h ARG 52 CO -0.22 0.00 1.08 1.49 -1.51 0.00 0.00 179.97 180.81 1buq h GLU 53 N -0.85 0.00 0.00 0.20 4.81 -0.45 1.64 114.58 119.92 1buq h GLU 53 Ca 0.00 0.00 0.00 0.00 -0.13 0.00 0.00 59.36 59.23 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 0.00 0.00 0.00 0.34 -0.73 0.00 0.00 179.01 178.62 1buq n PHE 54 N -3.89 0.00 -0.06 0.92 -0.00 0.26 -1.46 117.46 113.23 1buq n PHE 54 Ca 0.30 0.00 0.25 0.00 -0.00 0.00 0.00 57.45 58.00 1buq n PHE 54 Cb 1.52 -0.45 0.61 0.00 -0.00 0.00 0.00 39.48 41.16 1buq n PHE 54 CO 0.00 0.00 0.00 0.35 -0.00 0.00 0.00 176.76 177.11 1buq h PHE 55 N 0.00 0.00 0.10 -5.13 3.04 -0.36 0.27 116.94 114.85 1buq h PHE 55 Ca 0.00 0.00 -0.00 0.00 3.98 0.00 0.00 57.97 61.95 1buq h PHE 55 Cb 0.00 0.00 0.00 0.00 2.56 0.00 0.00 35.95 38.51 1buq h PHE 55 CO 0.00 0.00 -0.05 0.00 -2.02 0.00 0.00 178.31 176.24 1buq h ALA 56 N 1.06 -0.13 -0.88 2.41 0.00 0.23 -1.68 119.26 120.26 1buq h ALA 56 Ca 0.34 -0.23 0.25 0.00 0.00 0.00 0.00 54.91 55.27 1buq h ALA 56 Cb 1.95 0.05 -0.04 0.00 0.00 0.00 0.00 17.79 19.75 1buq h ALA 56 CO -0.00 -0.17 0.63 -0.97 0.00 0.00 0.00 179.25 178.74 1buq h ASN 57 N -0.94 0.06 0.46 0.00 -0.73 0.60 0.82 115.58 115.85 1buq h ASN 57 Ca -0.01 0.01 -0.21 0.00 1.87 0.00 0.00 56.30 57.95 1buq h ASN 57 Cb 0.50 -0.00 -0.00 0.00 0.27 0.00 0.00 38.32 39.08 1buq h ASN 57 CO 0.02 0.02 -0.92 -1.28 -0.37 0.00 0.00 177.43 174.91 1buq h SER 58 N 0.06 0.40 0.81 1.15 0.87 -1.06 -2.95 113.55 112.82 1buq h SER 58 Ca 0.43 -0.32 -0.01 0.00 -1.23 0.00 0.00 61.79 60.65 1buq h SER 58 Cb 1.61 -0.12 -0.00 0.00 -0.44 0.00 0.00 62.40 63.45 1buq h SER 58 CO -0.03 1.12 -0.07 0.25 -0.53 0.00 0.00 176.83 177.57 1buq h LEU 59 N 0.17 0.00 -2.00 2.23 5.85 0.16 -2.43 115.31 119.29 1buq h LEU 59 Ca -0.06 0.00 0.00 0.00 0.84 0.00 0.00 57.88 58.66 1buq h LEU 59 Cb 1.55 0.00 0.00 0.00 0.37 0.00 0.00 40.66 42.58 1buq h LEU 59 CO 0.15 0.07 0.22 0.11 -0.34 0.00 0.00 178.44 178.65 1buq h LYS 60 N 0.00 0.00 -5.70 1.25 1.57 -1.00 -3.38 116.57 109.31 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 0.49 0.00 -0.09 0.00 0.08 0.00 0.00 32.23 32.72 1buq h LYS 60 CO 0.01 0.00 0.05 -1.17 -0.57 0.00 0.00 179.45 177.77 1buq s LEU 61 N -5.47 4.19 -0.55 2.94 0.20 -0.92 -4.99 118.68 114.07 1buq s LEU 61 Ca -0.03 0.85 -0.27 0.00 0.69 0.00 0.00 54.13 55.36 1buq s LEU 61 Cb 0.09 -2.86 -0.01 0.00 -0.43 0.00 0.00 46.19 42.98 1buq s LEU 61 CO 0.27 -0.20 1.72 -2.16 -0.29 0.00 0.00 176.35 175.69 1buq s PRO 62 N 1.54 2.94 0.09 0.98 0.04 -1.26 -4.96 135.00 134.37 1buq s PRO 62 Ca 0.29 0.69 0.01 0.00 0.04 0.00 0.00 61.00 62.03 1buq s PRO 62 Cb -0.16 -4.28 -0.04 0.00 0.04 0.00 0.00 34.50 30.06 1buq s PRO 62 CO 0.11 -2.35 -0.06 -0.51 0.04 0.00 0.00 177.00 174.23 1buq s LEU 63 N 7.81 2.50 -0.20 -3.56 1.02 -1.26 -3.55 118.68 121.44 1buq s LEU 63 Ca 0.65 -1.01 -0.11 0.00 0.02 0.00 0.00 54.13 53.68 1buq s LEU 63 Cb -0.14 -0.01 -0.05 0.00 0.02 0.00 0.00 46.19 46.02 1buq s LEU 63 CO 0.24 -0.50 0.16 0.00 0.02 0.00 0.00 176.35 176.27 1buq s ALA 64 N -3.70 3.66 -0.27 4.21 0.00 0.56 -4.83 121.76 121.39 1buq s ALA 64 Ca 0.11 -0.69 -0.04 0.00 0.00 0.00 0.00 51.96 51.33 1buq s ALA 64 Cb 0.06 -2.23 0.02 0.00 0.00 0.00 0.00 23.12 20.97 1buq s ALA 64 CO -0.06 0.09 0.02 0.08 0.00 0.00 0.00 175.76 175.88 1buq s VAL 65 N 0.51 3.45 -0.28 0.00 1.01 -1.26 -2.02 120.40 121.80 1buq s VAL 65 Ca 0.09 -0.86 0.01 0.00 0.00 0.00 0.00 61.98 61.22 1buq s VAL 65 Cb -0.12 -2.78 0.15 0.00 0.00 0.00 0.00 36.38 33.64 1buq s VAL 65 CO -0.00 0.13 0.37 -0.70 0.00 0.00 0.00 175.10 174.90 1buq s GLU 66 N 1.41 0.38 0.96 2.72 2.12 -1.25 -4.47 118.70 120.58 1buq s GLU 66 Ca 0.01 0.09 -0.12 0.00 0.36 0.00 0.00 54.97 55.31 1buq s GLU 66 Cb -0.17 -0.44 0.19 0.00 0.26 0.00 0.00 34.13 33.97 1buq s GLU 66 CO -0.01 -0.99 0.42 1.28 -0.54 0.00 0.00 175.26 175.42 1buq n LEU 67 N 5.34 0.00 0.00 2.70 4.77 -1.26 -4.31 117.00 124.24 1buq n LEU 67 Ca -0.01 -0.42 0.00 0.00 -0.03 0.00 0.00 56.01 55.55 1buq n LEU 67 Cb 0.48 -0.73 0.00 0.00 -2.33 0.00 0.00 43.42 40.85 1buq n LEU 67 CO -0.00 -2.40 0.00 1.07 -1.33 0.00 0.00 177.39 174.73 1buq n THR 68 N -4.37 0.00 -0.52 -5.08 5.66 -1.26 -4.92 114.28 103.79 1buq n THR 68 Ca 0.07 0.00 0.00 0.00 -3.05 0.00 0.00 64.05 61.07 1buq n THR 68 Cb 0.29 0.00 0.00 0.00 -1.55 0.00 0.00 70.33 69.07 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 -1.14 3.60 -4.91 1.09 10.64 -1.26 -5.08 117.38 120.31 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 2.89 3.25 0.72 2.61 2.12 -1.26 -5.10 118.70 123.93 1buq s GLU 70 Ca 0.00 -0.74 -0.15 0.00 0.36 0.00 0.00 54.97 54.44 1buq s GLU 70 Cb 0.00 -2.52 0.03 0.00 0.26 0.00 0.00 34.13 31.90 1buq s GLU 70 CO 0.00 0.22 1.18 0.08 -0.54 0.00 0.00 175.26 176.20 1buq s VAL 71 N 0.30 2.53 -0.12 3.70 1.01 -1.26 -4.81 120.40 121.75 1buq s VAL 71 Ca -0.12 0.25 0.01 0.00 0.00 0.00 0.00 61.98 62.12 1buq s VAL 71 Cb -0.16 -2.80 -0.01 0.00 0.00 0.00 0.00 36.38 33.41 1buq s VAL 71 CO 0.06 -0.15 -0.16 -0.13 0.00 0.00 0.00 175.10 174.73 1buq s ARG 72 N -3.98 3.28 -0.12 2.72 1.81 0.40 -4.98 118.95 118.09 1buq s ARG 72 Ca 0.72 -0.73 -0.06 0.00 -1.72 0.00 0.00 55.73 53.94 1buq s ARG 72 Cb -0.27 -2.54 0.05 0.00 -0.45 0.00 0.00 34.95 31.74 1buq s ARG 72 CO 0.45 0.22 0.28 0.00 -0.68 0.00 0.00 175.30 175.57 1buq s ALA 73 N 0.32 -0.67 0.12 2.13 0.00 -1.26 0.19 121.76 122.59 1buq s ALA 73 Ca -0.12 1.10 -0.15 0.00 0.00 0.00 0.00 51.96 52.79 1buq s ALA 73 Cb -0.16 -0.76 0.03 0.00 0.00 0.00 0.00 23.12 22.22 1buq s ALA 73 CO 0.06 -0.29 0.36 0.08 0.00 0.00 0.00 175.76 175.97 1buq s VAL 74 N 1.49 0.08 0.00 0.00 1.01 -1.11 -4.89 120.40 116.98 1buq s VAL 74 Ca -0.08 -0.70 0.00 0.00 0.00 0.00 0.00 61.98 61.20 1buq s VAL 74 Cb -0.10 -1.21 0.00 0.00 0.00 0.00 0.00 36.38 35.07 1buq s VAL 74 CO -0.09 -0.38 0.00 0.00 0.00 0.00 0.00 175.10 174.62 1buq n ALA 75 N -0.19 0.00 1.08 5.51 0.00 -1.26 -1.99 120.51 123.65 1buq n ALA 75 Ca -0.16 0.00 0.12 0.00 0.00 0.00 0.00 53.44 53.41 1buq n ALA 75 Cb 0.63 0.00 0.29 0.00 0.00 0.00 0.00 19.45 20.37 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 -2.04 0.67 -0.57 0.00 3.02 -1.26 -4.90 115.26 110.17 1buq n ASN 76 Ca 0.00 -0.46 0.00 0.00 -0.03 0.00 0.00 54.58 54.09 1buq n ASN 76 Cb 0.00 0.22 0.00 0.00 -0.61 0.00 0.00 39.78 39.39 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 -1.24 2.63 -3.61 3.52 1.02 -0.84 0.16 120.64 122.28 1buq n GLU 77 Ca 0.08 0.00 0.01 0.00 -0.02 0.00 0.00 57.16 57.22 1buq n GLU 77 Cb 0.34 0.00 -0.01 0.00 -0.02 0.00 0.00 31.44 31.75 1buq n GLU 77 CO 0.00 0.00 0.00 0.00 1.18 0.00 0.00 177.13 178.31 1buq s ALA 78 N -2.00 -2.23 -0.15 0.62 0.00 0.21 -2.76 121.76 115.46 1buq s ALA 78 Ca 0.00 0.84 -0.12 0.00 0.00 0.00 0.00 51.96 52.68 1buq s ALA 78 Cb 0.00 0.28 0.04 0.00 0.00 0.00 0.00 23.12 23.45 1buq s ALA 78 CO 0.00 -0.99 0.38 0.00 0.00 0.00 0.00 175.76 175.15 1buq s ALA 79 N -2.41 -0.94 0.21 0.00 0.00 0.52 0.21 121.76 119.35 1buq s ALA 79 Ca 0.13 1.19 -0.11 0.00 0.00 0.00 0.00 51.96 53.17 1buq s ALA 79 Cb 0.04 -0.70 -0.00 0.00 0.00 0.00 0.00 23.12 22.45 1buq s ALA 79 CO -0.04 -0.20 0.39 -0.59 0.00 0.00 0.00 175.76 175.32 1buq s PHE 80 N 0.59 0.36 0.18 0.00 -0.12 0.14 0.15 117.98 119.29 1buq s PHE 80 Ca -0.03 -0.71 -0.04 0.00 -0.05 0.00 0.00 56.93 56.10 1buq s PHE 80 Cb -0.05 0.08 -0.03 0.00 -0.63 0.00 0.00 43.02 42.39 1buq s PHE 80 CO -0.04 -0.86 0.19 0.00 -0.05 0.00 0.00 175.22 174.46 1buq s ALA 81 N -3.99 0.71 0.00 1.99 0.00 -1.26 0.20 121.76 119.42 1buq s ALA 81 Ca 0.20 -1.40 0.00 0.00 0.00 0.00 0.00 51.96 50.75 1buq s ALA 81 Cb 0.01 1.14 0.00 0.00 0.00 0.00 0.00 23.12 24.27 1buq s ALA 81 CO 0.04 -0.61 0.00 1.97 0.00 0.00 0.00 175.76 177.16 1buq n PHE 82 N -0.23 -0.70 -4.46 0.00 -1.74 -1.17 -4.76 117.46 104.40 1buq n PHE 82 Ca -0.02 0.00 -0.20 0.00 -0.56 0.00 0.00 57.45 56.67 1buq n PHE 82 Cb 0.64 0.00 -0.14 0.00 1.52 0.00 0.00 39.48 41.50 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 -2.77 0.96 -0.25 1.97 -4.23 -1.26 -3.83 115.64 106.23 1buq s THR 83 Ca 0.00 -0.65 0.01 0.00 -1.18 0.00 0.00 61.69 59.87 1buq s THR 83 Cb 0.00 -0.83 0.04 0.00 1.34 0.00 0.00 72.50 73.05 1buq s THR 83 CO 0.00 0.17 -0.10 -0.69 -0.54 0.00 0.00 174.62 173.47 1buq s VAL 84 N -0.46 2.43 -0.49 2.29 1.01 -0.18 -3.74 120.40 121.27 1buq s VAL 84 Ca 0.03 -1.34 -0.08 0.00 0.00 0.00 0.00 61.98 60.59 1buq s VAL 84 Cb -0.06 -2.31 0.13 0.00 0.00 0.00 0.00 36.38 34.14 1buq s VAL 84 CO 0.00 0.11 0.36 -0.94 0.00 0.00 0.00 175.10 174.63 1buq s SER 85 N 1.21 5.68 0.49 3.32 1.04 -0.86 -0.68 113.70 123.90 1buq s SER 85 Ca -0.04 -2.01 0.03 0.00 0.48 0.00 0.00 55.95 54.42 1buq s SER 85 Cb -0.18 -2.00 -0.02 0.00 0.10 0.00 0.00 66.02 63.93 1buq s SER 85 CO -0.06 -0.66 0.10 0.72 0.98 0.00 0.00 173.24 174.32 1buq s PHE 86 N 1.21 1.99 -0.00 5.02 -0.71 -0.96 -0.32 117.98 124.21 1buq s PHE 86 Ca 0.07 -0.85 -0.15 0.00 -1.04 0.00 0.00 56.93 54.96 1buq s PHE 86 Cb -0.25 -1.73 0.02 0.00 -1.21 0.00 0.00 43.02 39.85 1buq s PHE 86 CO -0.02 0.12 0.32 -2.00 -1.34 0.00 0.00 175.22 172.31 1buq s GLU 87 N -3.93 0.72 0.00 1.99 2.12 -1.23 -2.38 118.70 115.98 1buq s GLU 87 Ca 0.19 -0.26 0.00 0.00 0.36 0.00 0.00 54.97 55.26 1buq s GLU 87 Cb 0.02 0.32 0.00 0.00 0.26 0.00 0.00 34.13 34.73 1buq s GLU 87 CO 0.11 -0.21 0.00 1.19 -0.54 0.00 0.00 175.26 175.81 1buq n PHE 88 N 1.08 0.00 -1.74 5.30 3.72 0.66 -4.88 117.46 121.60 1buq n PHE 88 Ca -0.21 0.00 -0.36 0.00 -0.05 0.00 0.00 57.45 56.83 1buq n PHE 88 Cb 0.57 0.00 0.05 0.00 -0.94 0.00 0.00 39.48 39.16 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 2.83 0.00 -1.08 10.64 -1.26 -4.61 117.38 123.91 1buq n GLN 89 Ca 0.00 -3.54 0.00 0.00 -1.83 0.00 0.00 57.00 51.63 1buq n GLN 89 Cb 0.00 -2.28 0.00 0.00 -0.86 0.00 0.00 30.24 27.10 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 -0.69 1.87 3.82 2.61 0.00 -1.26 -5.14 105.19 106.40 1buq n GLY 90 Ca 0.56 -0.13 -0.22 0.00 0.00 0.00 0.00 46.02 46.23 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 0.00 2.64 -0.07 1.61 0.52 -1.26 -5.08 118.95 117.31 1buq s ARG 91 Ca 0.00 -1.35 -0.00 0.00 -0.52 0.00 0.00 55.73 53.86 1buq s ARG 91 Cb 0.00 -2.40 0.02 0.00 0.52 0.00 0.00 34.95 33.10 1buq s ARG 91 CO 0.00 0.12 -0.04 -1.59 0.02 0.00 0.00 175.30 173.81 1buq s LYS 92 N -3.94 0.93 0.10 3.54 0.00 -1.26 -0.24 119.74 118.87 1buq s LYS 92 Ca 0.40 -0.06 0.09 0.00 0.00 0.00 0.00 55.97 56.39 1buq s LYS 92 Cb -0.05 -1.08 -0.04 0.00 0.00 0.00 0.00 37.83 36.66 1buq s LYS 92 CO 0.25 -0.21 -0.22 0.95 0.00 0.00 0.00 175.35 176.13 1buq s THR 93 N 1.51 2.58 0.51 3.79 -4.23 -1.00 -2.63 115.64 116.17 1buq s THR 93 Ca -0.01 -1.52 0.02 0.00 -1.18 0.00 0.00 61.69 58.99 1buq s THR 93 Cb -0.13 -2.14 -0.00 0.00 1.34 0.00 0.00 72.50 71.56 1buq s THR 93 CO -0.04 0.16 0.08 0.54 -0.54 0.00 0.00 174.62 174.83 1buq s VAL 94 N -1.05 1.29 -0.12 2.29 0.11 -1.26 -2.25 120.40 119.40 1buq s VAL 94 Ca 0.16 -1.90 -0.13 0.00 -2.93 0.00 0.00 61.98 57.17 1buq s VAL 94 Cb -0.10 -2.18 0.03 0.00 -1.53 0.00 0.00 36.38 32.60 1buq s VAL 94 CO 0.07 0.00 0.37 -0.69 -3.33 0.00 0.00 175.10 171.52 1buq s VAL 95 N -2.85 0.01 -0.54 2.04 1.01 0.14 -0.28 120.40 119.93 1buq s VAL 95 Ca 0.12 -0.06 0.06 0.00 0.00 0.00 0.00 61.98 62.10 1buq s VAL 95 Cb 0.01 -0.54 0.23 0.00 0.00 0.00 0.00 36.38 36.08 1buq s VAL 95 CO 0.07 -0.03 0.58 0.00 0.00 0.00 0.00 175.10 175.72 1buq n ALA 96 N 2.66 3.28 -2.76 5.51 0.00 0.81 -1.01 120.51 129.01 1buq n ALA 96 Ca -0.14 -4.07 -0.23 0.00 0.00 0.00 0.00 53.44 49.00 1buq n ALA 96 Cb 0.57 -0.87 0.10 0.00 0.00 0.00 0.00 19.45 19.25 1buq n ALA 96 CO 0.00 0.00 0.00 -0.35 0.00 0.00 0.00 177.50 177.15 1buq n PRO 97 N 1.48 0.17 -3.79 0.00 -0.04 -1.25 -4.74 135.00 126.82 1buq n PRO 97 Ca 0.25 -2.77 -0.14 0.00 -0.04 0.00 0.00 63.50 60.81 1buq n PRO 97 Cb 0.45 -0.50 -0.15 0.00 -0.04 0.00 0.00 33.50 33.27 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 -2.80 -0.04 0.30 0.52 1.09 -0.90 -3.04 121.20 116.34 1buq s ILE 98 Ca 0.62 0.13 0.08 0.00 -1.10 0.00 0.00 60.65 60.38 1buq s ILE 98 Cb -0.04 -0.13 -0.03 0.00 -1.06 0.00 0.00 42.46 41.20 1buq s ILE 98 CO 0.41 0.05 0.21 -0.62 -0.10 0.00 0.00 174.94 174.89 1buq s ASP 99 N 0.75 5.24 0.46 3.58 -1.08 0.54 -1.02 116.67 125.13 1buq s ASP 99 Ca -0.06 -0.45 0.06 0.00 -0.52 0.00 0.00 52.55 51.58 1buq s ASP 99 Cb -0.08 -1.09 -0.03 0.00 -1.46 0.00 0.00 42.92 40.26 1buq s ASP 99 CO -0.03 -0.20 0.18 -2.28 0.52 0.00 0.00 175.17 173.36 1buq s HIS 100 N -2.26 2.23 -0.03 -5.34 2.46 0.64 0.24 115.29 113.24 1buq s HIS 100 Ca 0.37 -0.73 -0.08 0.00 0.47 0.00 0.00 55.06 55.09 1buq s HIS 100 Cb -0.06 -1.86 0.01 0.00 -0.13 0.00 0.00 32.58 30.53 1buq s HIS 100 CO 0.25 0.07 0.18 -0.06 -2.47 0.00 0.00 174.74 172.70 1buq s PHE 101 N -2.70 -0.07 -0.26 3.88 0.08 0.58 -3.57 117.98 115.90 1buq s PHE 101 Ca 0.32 0.14 -0.04 0.00 0.12 0.00 0.00 56.93 57.47 1buq s PHE 101 Cb 0.03 0.01 0.09 0.00 -0.57 0.00 0.00 43.02 42.57 1buq s PHE 101 CO 0.18 -0.23 0.11 0.50 -0.10 0.00 0.00 175.22 175.68 1buq s ARG 102 N -0.85 0.27 0.70 0.44 3.52 0.05 0.67 118.95 123.76 1buq s ARG 102 Ca -0.09 -0.51 -0.03 0.00 -0.13 0.00 0.00 55.73 54.96 1buq s ARG 102 Cb -0.05 -1.46 0.10 0.00 -1.56 0.00 0.00 34.95 31.98 1buq s ARG 102 CO 0.01 -0.93 0.98 -0.06 -0.81 0.00 0.00 175.30 174.50 1buq s PHE 103 N 2.03 2.17 -0.17 5.12 0.40 0.42 -1.72 117.98 126.23 1buq s PHE 103 Ca 0.07 -0.00 0.06 0.00 -0.60 0.00 0.00 56.93 56.46 1buq s PHE 103 Cb -0.16 -3.10 -0.08 0.00 0.51 0.00 0.00 43.02 40.19 1buq s PHE 103 CO -0.28 -1.55 0.21 0.27 0.70 0.00 0.00 175.22 174.57 1buq n ASN 104 N -2.83 1.71 0.00 1.36 6.94 -1.26 -4.71 115.26 116.47 1buq n ASN 104 Ca 0.12 -0.36 0.00 0.00 -0.02 0.00 0.00 54.58 54.32 1buq n ASN 104 Cb 0.60 1.12 0.00 0.00 -2.36 0.00 0.00 39.78 39.15 1buq n ASN 104 CO 0.00 0.00 0.00 0.61 -1.03 0.00 0.00 177.26 176.84 1buq n GLY 105 N 1.58 0.82 0.00 4.83 0.00 -1.26 -5.03 105.19 106.13 1buq n GLY 105 Ca 0.00 -0.60 0.00 0.00 0.00 0.00 0.00 46.02 45.42 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 0.00 0.00 4.61 0.00 -1.26 -4.95 120.51 118.91 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 2.06 3.31 0.00 0.00 -1.26 -5.09 105.19 104.22 1buq n GLY 107 Ca 0.00 -0.63 -0.29 0.00 0.00 0.00 0.00 46.02 45.10 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 -3.88 -4.47 1.61 5.02 -1.26 -4.79 118.16 110.39 1buq n LYS 108 Ca 0.00 -1.13 -0.31 0.00 -2.02 0.00 0.00 58.31 54.84 1buq n LYS 108 Cb 0.00 -2.01 -0.11 0.00 -0.02 0.00 0.00 35.03 32.89 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 -2.23 3.27 0.00 -0.18 1.01 -1.08 -4.35 120.40 116.84 1buq s VAL 109 Ca 0.67 -1.04 0.00 0.00 0.00 0.00 0.00 61.98 61.61 1buq s VAL 109 Cb -0.18 -2.44 0.00 0.00 0.00 0.00 0.00 36.38 33.77 1buq s VAL 109 CO 0.60 0.30 0.00 0.52 0.00 0.00 0.00 175.10 176.53 1buq n VAL 110 N 1.34 0.00 -4.24 2.92 0.31 -0.70 -1.18 118.33 116.78 1buq n VAL 110 Ca -0.15 0.00 -0.24 0.00 -0.01 0.00 0.00 64.34 63.93 1buq n VAL 110 Cb 0.52 -0.78 -0.08 0.00 -0.91 0.00 0.00 33.84 32.59 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 -2.93 4.34 -0.20 4.52 0.01 -0.83 0.74 113.70 119.35 1buq s SER 111 Ca 0.00 -0.99 -0.17 0.00 1.31 0.00 0.00 55.95 56.10 1buq s SER 111 Cb 0.00 -0.55 0.06 0.00 0.21 0.00 0.00 66.02 65.73 1buq s SER 111 CO 0.00 -0.35 0.53 -0.32 0.41 0.00 0.00 173.24 173.51 1buq s MET 112 N -3.80 0.60 0.29 12.44 1.75 0.14 -0.77 119.30 129.95 1buq s MET 112 Ca 0.37 0.80 0.09 0.00 -1.25 0.00 0.00 55.69 55.70 1buq s MET 112 Cb 0.01 0.24 -0.04 0.00 2.84 0.00 0.00 34.83 37.88 1buq s MET 112 CO 0.21 -0.10 0.07 1.03 -0.65 0.00 0.00 175.02 175.58 1buq s ARG 113 N 0.60 2.41 -0.06 4.11 0.52 -1.23 -1.75 118.95 123.54 1buq s ARG 113 Ca -0.03 -1.41 -0.03 0.00 -0.52 0.00 0.00 55.73 53.75 1buq s ARG 113 Cb -0.05 -2.22 0.03 0.00 0.52 0.00 0.00 34.95 33.23 1buq s ARG 113 CO -0.04 0.29 0.14 0.00 0.02 0.00 0.00 175.30 175.72 1buq s ALA 114 N -2.33 -0.27 -0.04 2.13 0.00 -1.15 0.23 121.76 120.34 1buq s ALA 114 Ca 0.34 0.60 0.06 0.00 0.00 0.00 0.00 51.96 52.96 1buq s ALA 114 Cb -0.05 -0.40 -0.01 0.00 0.00 0.00 0.00 23.12 22.66 1buq s ALA 114 CO 0.21 -0.13 -0.21 -1.17 0.00 0.00 0.00 175.76 174.46 1buq s LEU 115 N 0.93 2.01 0.00 0.00 0.20 -0.19 -4.53 118.68 117.09 1buq s LEU 115 Ca -0.07 -0.41 0.00 0.00 0.69 0.00 0.00 54.13 54.34 1buq s LEU 115 Cb -0.09 -1.14 0.00 0.00 -0.43 0.00 0.00 46.19 44.53 1buq s LEU 115 CO -0.05 0.22 0.00 2.22 -0.29 0.00 0.00 176.35 178.46 1buq n PHE 116 N 2.86 0.00 0.00 5.38 -1.74 -1.26 -2.12 117.46 120.58 1buq n PHE 116 Ca -0.17 0.00 0.00 0.00 -0.56 0.00 0.00 57.45 56.72 1buq n PHE 116 Cb 0.52 0.00 0.00 0.00 1.52 0.00 0.00 39.48 41.52 1buq n PHE 116 CO 0.00 0.00 0.00 0.41 -0.56 0.00 0.00 176.76 176.61 1buq n GLY 117 N 0.00 -0.04 0.39 4.97 0.00 -1.26 -4.80 105.19 104.44 1buq n GLY 117 Ca 0.00 -1.12 0.17 0.00 0.00 0.00 0.00 46.02 45.07 1buq n GLY 117 CO 0.00 0.00 0.00 -2.09 0.00 0.00 0.00 173.32 171.23 1buq h GLU 118 N 0.00 0.00 0.00 1.61 4.81 -2.01 2.33 114.58 121.32 1buq h GLU 118 Ca 0.00 0.00 -0.04 0.00 -0.13 0.00 0.00 59.36 59.19 1buq h GLU 118 Cb 0.00 0.00 -0.01 0.00 0.63 0.00 0.00 28.75 29.37 1buq h GLU 118 CO 0.00 0.00 -0.17 -0.22 -0.73 0.00 0.00 179.01 177.89 1buq h LYS 119 N 0.00 0.00 -0.04 1.92 3.64 -2.00 -2.52 116.57 117.57 1buq h LYS 119 Ca 0.15 0.00 0.00 0.00 -1.27 0.00 0.00 60.65 59.53 1buq h LYS 119 Cb 1.40 0.00 0.00 0.00 -0.41 0.00 0.00 32.23 33.22 1buq h LYS 119 CO -0.00 0.17 0.00 0.27 -2.27 0.00 0.00 179.45 177.62 1buq n ASN 120 N -3.26 1.31 -1.56 4.20 6.94 0.79 -4.86 115.26 118.81 1buq n ASN 120 Ca 0.01 -1.47 0.00 0.00 -0.02 0.00 0.00 54.58 53.10 1buq n ASN 120 Cb 0.45 -0.02 0.00 0.00 -2.36 0.00 0.00 39.78 37.85 1buq n ASN 120 CO 0.00 0.00 0.00 -0.38 -1.03 0.00 0.00 177.26 175.85 1buq n ILE 121 N 0.04 0.00 -3.27 1.53 2.08 -0.95 0.28 119.36 119.07 1buq n ILE 121 Ca 0.19 0.00 0.00 0.00 0.56 0.00 0.00 62.75 63.50 1buq n ILE 121 Cb 0.32 -1.43 0.00 0.00 -0.75 0.00 0.00 39.64 37.77 1buq n ILE 121 CO 0.00 0.00 0.00 1.41 0.56 0.00 0.00 176.55 178.52 1buq n HIS 122 N 0.00 -0.48 -3.64 1.39 8.25 0.62 -4.54 115.22 116.82 1buq n HIS 122 Ca 0.00 0.00 -0.15 0.00 -0.26 0.00 0.00 57.72 57.31 1buq n HIS 122 Cb 0.00 0.00 -0.08 0.00 1.12 0.00 0.00 29.99 31.03 1buq n HIS 122 CO 0.00 0.00 0.00 0.00 0.64 0.00 0.00 176.34 176.98 1buq s ALA 123 N -1.43 -1.35 -0.06 -1.41 0.00 -1.26 -4.51 121.76 111.74 1buq s ALA 123 Ca 0.00 1.07 -0.02 0.00 0.00 0.00 0.00 51.96 53.01 1buq s ALA 123 Cb 0.00 -0.23 0.03 0.00 0.00 0.00 0.00 23.12 22.92 1buq s ALA 123 CO 0.00 -0.30 0.06 0.20 0.00 0.00 0.00 175.76 175.72 1buq s GLY 124 N -0.81 0.24 0.00 0.00 0.00 -1.08 -4.86 107.32 100.80 1buq s GLY 124 Ca -0.09 0.11 0.00 0.00 0.00 0.00 0.00 44.72 44.74 1buq s GLY 124 CO 0.06 1.44 0.44 0.00 0.00 0.00 0.00 173.10 175.04