#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 0.00 -4.61 6.12 0.23 -1.26 -5.00 115.26 110.74 1buq n ASN 2 Ca 0.00 0.00 -0.43 0.00 -0.53 0.00 0.00 54.58 53.62 1buq n ASN 2 Cb 0.00 0.00 -0.02 0.00 -2.08 0.00 0.00 39.78 37.68 1buq n ASN 2 CO 0.00 0.00 0.00 0.28 -0.93 0.00 0.00 177.26 176.61 1buq s THR 3 N 0.00 3.88 -1.13 5.53 -1.32 -1.26 -4.83 115.64 116.50 1buq s THR 3 Ca 0.00 0.93 0.17 0.00 -1.21 0.00 0.00 61.69 61.58 1buq s THR 3 Cb 0.00 -4.07 0.19 0.00 -1.51 0.00 0.00 72.50 67.11 1buq s THR 3 CO 0.00 -0.60 1.52 -0.81 -2.21 0.00 0.00 174.62 172.53 1buq n PRO 4 N 7.90 0.08 0.47 7.08 -0.04 -1.26 -3.45 135.00 145.77 1buq n PRO 4 Ca 0.17 0.19 -0.19 0.00 -0.04 0.00 0.00 63.50 63.63 1buq n PRO 4 Cb 0.47 -1.50 -0.09 0.00 -0.04 0.00 0.00 33.50 32.34 1buq n PRO 4 CO 0.00 0.00 0.00 1.49 -0.04 0.00 0.00 175.50 176.95 1buq h GLU 5 N 0.00 -1.17 -0.45 0.54 4.81 -1.99 0.36 114.58 116.69 1buq h GLU 5 Ca 0.00 0.08 -0.01 0.00 -0.13 0.00 0.00 59.36 59.30 1buq h GLU 5 Cb 0.25 0.27 -0.02 0.00 0.63 0.00 0.00 28.75 29.87 1buq h GLU 5 CO 0.00 -0.78 0.25 1.25 -0.73 0.00 0.00 179.01 179.00 1buq h HIS 6 N -1.30 0.60 -0.11 0.92 2.76 -1.99 -0.94 115.15 115.10 1buq h HIS 6 Ca -0.12 -0.01 0.03 0.00 -2.20 0.00 0.00 60.37 58.07 1buq h HIS 6 Cb 0.93 -0.19 -0.00 0.00 1.55 0.00 0.00 27.41 29.69 1buq h HIS 6 CO 0.01 0.44 0.09 0.52 -1.30 0.00 0.00 177.93 177.69 1buq h MET 7 N 0.59 0.00 -0.06 5.26 2.86 -1.59 -1.62 114.93 120.37 1buq h MET 7 Ca 0.16 0.00 -0.14 0.00 -2.06 0.00 0.00 59.70 57.66 1buq h MET 7 Cb 0.03 0.00 0.01 0.00 0.06 0.00 0.00 31.60 31.70 1buq h MET 7 CO -0.03 0.00 -0.51 1.15 1.06 0.00 0.00 176.91 178.58 1buq h THR 8 N 0.00 1.40 -0.99 2.22 2.02 0.10 -3.11 112.91 114.54 1buq h THR 8 Ca 0.05 -1.91 0.25 0.00 0.77 0.00 0.00 66.41 65.57 1buq h THR 8 Cb 0.23 2.37 -0.13 0.00 -1.74 0.00 0.00 68.15 68.88 1buq h THR 8 CO -0.00 0.56 0.58 0.00 0.37 0.00 0.00 175.52 177.03 1buq h ALA 9 N 0.41 1.77 -0.45 6.16 0.00 -0.31 2.12 119.26 128.95 1buq h ALA 9 Ca -0.05 0.13 0.13 0.00 0.00 0.00 0.00 54.91 55.12 1buq h ALA 9 Cb 1.18 0.03 -0.02 0.00 0.00 0.00 0.00 17.79 18.99 1buq h ALA 9 CO 0.10 -0.29 0.43 0.28 0.00 0.00 0.00 179.25 179.78 1buq h VAL 10 N 0.55 0.45 0.10 0.00 2.07 -1.44 0.14 116.25 118.12 1buq h VAL 10 Ca 0.64 0.00 -0.33 0.00 0.82 0.00 0.00 66.70 67.83 1buq h VAL 10 Cb 1.24 0.67 -0.02 0.00 -1.52 0.00 0.00 31.29 31.65 1buq h VAL 10 CO -0.49 0.00 -1.81 0.52 0.02 0.00 0.00 177.57 175.82 1buq n VAL 11 N -3.87 1.73 0.00 2.57 0.31 0.70 -2.92 118.33 116.85 1buq n VAL 11 Ca 0.08 -0.50 0.00 0.00 -0.01 0.00 0.00 64.34 63.91 1buq n VAL 11 Cb 0.62 -1.82 0.00 0.00 -0.91 0.00 0.00 33.84 31.73 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 -3.73 0.00 -0.33 5.55 7.27 -0.26 -0.90 117.38 124.99 1buq n GLN 12 Ca -0.32 0.30 0.19 0.00 0.07 0.00 0.00 57.00 57.25 1buq n GLN 12 Cb 0.96 -1.25 0.37 0.00 2.41 0.00 0.00 30.24 32.73 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 0.06 -0.63 3.69 3.08 -1.02 1.74 114.38 121.29 1buq h ARG 13 Ca 0.00 -0.00 0.10 0.00 0.07 0.00 0.00 59.98 60.15 1buq h ARG 13 Cb 0.00 -0.01 -0.08 0.00 0.08 0.00 0.00 29.97 29.96 1buq h ARG 13 CO 0.00 0.04 0.23 -0.92 -1.07 0.00 0.00 179.97 178.25 1buq h TYR 14 N 0.06 0.40 0.18 3.04 5.03 -1.39 -0.67 116.97 123.62 1buq h TYR 14 Ca 0.66 0.03 -0.34 0.00 2.58 0.00 0.00 58.73 61.66 1buq h TYR 14 Cb 1.48 -0.08 0.01 0.00 1.55 0.00 0.00 36.73 39.68 1buq h TYR 14 CO -0.30 0.09 -1.68 0.28 -1.32 0.00 0.00 178.16 175.22 1buq h VAL 15 N 0.41 1.02 -1.06 1.81 2.07 0.39 -3.02 116.25 117.86 1buq h VAL 15 Ca 0.32 -2.60 0.28 0.00 0.82 0.00 0.00 66.70 65.53 1buq h VAL 15 Cb 0.42 2.79 -0.09 0.00 -1.52 0.00 0.00 31.29 32.89 1buq h VAL 15 CO -0.33 0.84 0.69 0.00 0.02 0.00 0.00 177.57 178.80 1buq h ALA 16 N 0.21 2.33 -0.01 1.67 0.00 0.21 2.34 119.26 126.01 1buq h ALA 16 Ca -0.31 0.05 -0.17 0.00 0.00 0.00 0.00 54.91 54.48 1buq h ALA 16 Cb 2.09 0.04 -0.02 0.00 0.00 0.00 0.00 17.79 19.91 1buq h ALA 16 CO 0.19 -0.74 -0.78 0.00 0.00 0.00 0.00 179.25 177.92 1buq h ALA 17 N 1.60 0.68 0.64 0.00 0.00 -1.18 -1.61 119.26 119.40 1buq h ALA 17 Ca 0.60 -0.67 -0.03 0.00 0.00 0.00 0.00 54.91 54.80 1buq h ALA 17 Cb 1.61 -0.09 0.01 0.00 0.00 0.00 0.00 17.79 19.31 1buq h ALA 17 CO -0.27 0.89 -0.31 -0.07 0.00 0.00 0.00 179.25 179.49 1buq h LEU 18 N 0.08 -0.73 -0.68 0.00 3.38 0.38 2.43 115.31 120.16 1buq h LEU 18 Ca -0.02 -0.01 0.12 0.00 0.09 0.00 0.00 57.88 58.06 1buq h LEU 18 Cb 1.36 0.19 -0.09 0.00 0.09 0.00 0.00 40.66 42.21 1buq h LEU 18 CO 0.11 -0.36 0.23 -1.13 0.09 0.00 0.00 178.44 177.38 1buq h ASN 19 N -1.15 0.18 -0.36 -0.43 -1.24 -0.03 0.58 115.58 113.13 1buq h ASN 19 Ca -0.09 0.11 0.00 0.00 0.71 0.00 0.00 56.30 57.03 1buq h ASN 19 Cb 0.70 0.11 0.00 0.00 0.73 0.00 0.00 38.32 39.85 1buq h ASN 19 CO 0.15 0.08 0.00 0.00 -1.29 0.00 0.00 177.43 176.36 1buq n ALA 20 N -2.54 2.44 -2.75 1.57 0.00 -0.61 -4.78 120.51 113.85 1buq n ALA 20 Ca 0.12 -0.62 -0.10 0.00 0.00 0.00 0.00 53.44 52.83 1buq n ALA 20 Cb 0.36 -0.97 -0.01 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 1.07 -0.49 2.81 0.00 0.00 0.53 -4.78 105.19 104.32 1buq n GLY 21 Ca 0.12 0.02 -0.42 0.00 0.00 0.00 0.00 46.02 45.74 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 -1.79 5.54 -0.31 1.61 -0.08 0.69 -4.77 116.55 117.45 1buq n ASP 22 Ca -0.04 -3.12 0.12 0.00 -1.51 0.00 0.00 54.79 50.24 1buq n ASP 22 Cb 0.54 -1.45 0.30 0.00 2.34 0.00 0.00 41.12 42.84 1buq n ASP 22 CO 0.00 0.00 0.00 0.25 0.12 0.00 0.00 177.20 177.57 1buq h LEU 23 N 7.46 0.46 -1.94 -2.67 5.85 -1.87 0.39 115.31 122.99 1buq h LEU 23 Ca 0.43 0.13 0.51 0.00 0.84 0.00 0.00 57.88 59.80 1buq h LEU 23 Cb 0.58 0.08 -0.08 0.00 0.37 0.00 0.00 40.66 41.61 1buq h LEU 23 CO 1.60 0.09 1.25 0.44 -0.34 0.00 0.00 178.44 181.48 1buq h ASP 24 N 0.50 0.02 0.28 1.25 3.32 -1.96 1.41 116.42 121.25 1buq h ASP 24 Ca 0.55 0.01 -0.34 0.00 0.02 0.00 0.00 57.03 57.27 1buq h ASP 24 Cb 0.97 0.01 -0.02 0.00 0.22 0.00 0.00 39.33 40.51 1buq h ASP 24 CO -0.47 -0.02 -1.79 1.23 -1.72 0.00 0.00 179.24 176.47 1buq h GLY 25 N 0.01 0.27 0.97 2.75 0.00 -0.62 -2.97 103.07 103.48 1buq h GLY 25 Ca 0.85 -0.70 -0.01 0.00 0.00 0.00 0.00 47.33 47.46 1buq h GLY 25 CO -0.05 0.61 -0.18 -2.22 0.00 0.00 0.00 176.54 174.70 1buq h ILE 26 N 0.07 0.63 -0.68 2.60 2.04 0.20 0.43 117.51 122.79 1buq h ILE 26 Ca -0.34 0.00 0.04 0.00 1.00 0.00 0.00 64.86 65.56 1buq h ILE 26 Cb 2.04 0.63 -0.04 0.00 -0.74 0.00 0.00 36.82 38.71 1buq h ILE 26 CO 0.12 0.00 0.45 0.58 0.00 0.00 0.00 178.15 179.30 1buq h VAL 27 N -0.48 1.08 0.08 1.67 2.07 -0.91 0.31 116.25 120.06 1buq h VAL 27 Ca -0.04 -0.27 -0.00 0.00 0.82 0.00 0.00 66.70 67.20 1buq h VAL 27 Cb 0.38 0.22 0.00 0.00 -1.52 0.00 0.00 31.29 30.38 1buq h VAL 27 CO 0.06 0.14 -0.04 0.00 0.02 0.00 0.00 177.57 177.76 1buq h ALA 28 N 1.61 -0.11 0.00 1.67 0.00 -1.07 -0.91 119.26 120.45 1buq h ALA 28 Ca 0.28 -0.04 -0.01 0.00 0.00 0.00 0.00 54.91 55.14 1buq h ALA 28 Cb 0.11 0.04 -0.00 0.00 0.00 0.00 0.00 17.79 17.94 1buq h ALA 28 CO -0.08 -0.55 -0.05 1.25 0.00 0.00 0.00 179.25 179.82 1buq h LEU 29 N -0.14 0.00 -9.57 0.00 5.85 0.10 -3.42 115.31 108.14 1buq h LEU 29 Ca -0.01 0.00 -0.54 0.00 0.84 0.00 0.00 57.88 58.17 1buq h LEU 29 Cb 0.11 0.00 -0.04 0.00 0.37 0.00 0.00 40.66 41.11 1buq h LEU 29 CO 0.02 0.05 0.16 -0.36 -0.34 0.00 0.00 178.44 177.97 1buq s PHE 30 N -3.98 3.77 0.65 1.25 0.08 0.96 -1.59 117.98 119.12 1buq s PHE 30 Ca -0.02 1.50 -0.10 0.00 0.12 0.00 0.00 56.93 58.44 1buq s PHE 30 Cb 0.11 -2.81 0.15 0.00 -0.57 0.00 0.00 43.02 39.90 1buq s PHE 30 CO 0.52 0.31 0.34 0.00 -0.10 0.00 0.00 175.22 176.29 1buq n ALA 31 N 2.60 -2.04 0.20 5.36 0.00 0.41 -4.81 120.51 122.24 1buq n ALA 31 Ca -0.03 -0.59 0.08 0.00 0.00 0.00 0.00 53.44 52.90 1buq n ALA 31 Cb 0.50 -0.05 0.28 0.00 0.00 0.00 0.00 19.45 20.18 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 -2.51 0.00 -0.29 0.00 3.32 -1.91 -3.31 116.42 111.72 1buq h ASP 32 Ca -0.15 0.00 -0.22 0.00 0.02 0.00 0.00 57.03 56.68 1buq h ASP 32 Cb 0.51 0.00 -0.40 0.00 0.22 0.00 0.00 39.33 39.67 1buq h ASP 32 CO 0.09 0.25 -1.09 0.47 -1.72 0.00 0.00 179.24 177.25 1buq n ASP 33 N -3.26 1.37 -3.29 6.45 9.92 -1.26 -1.07 116.55 125.40 1buq n ASP 33 Ca 0.01 -2.01 -0.12 0.00 -0.53 0.00 0.00 54.79 52.14 1buq n ASP 33 Cb 0.54 -0.42 0.11 0.00 -0.64 0.00 0.00 41.12 40.72 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 -0.25 -2.00 -3.43 2.24 0.00 -1.25 -3.17 120.51 112.65 1buq n ALA 34 Ca 0.06 -0.58 -0.13 0.00 0.00 0.00 0.00 53.44 52.79 1buq n ALA 34 Cb 0.91 -0.05 -0.14 0.00 0.00 0.00 0.00 19.45 20.17 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 -1.55 -0.03 -0.08 0.00 -4.23 -0.27 -1.24 115.64 108.23 1buq s THR 35 Ca 0.25 0.11 0.02 0.00 -1.18 0.00 0.00 61.69 60.90 1buq s THR 35 Cb -0.04 -0.17 0.01 0.00 1.34 0.00 0.00 72.50 73.64 1buq s THR 35 CO 0.21 0.05 -0.14 -0.69 -0.54 0.00 0.00 174.62 173.51 1buq s VAL 36 N 0.69 1.29 -0.35 2.29 1.01 -1.11 0.20 120.40 124.43 1buq s VAL 36 Ca -0.05 -0.55 -0.12 0.00 0.00 0.00 0.00 61.98 61.25 1buq s VAL 36 Cb -0.07 -1.18 -0.01 0.00 0.00 0.00 0.00 36.38 35.13 1buq s VAL 36 CO -0.03 0.39 0.23 -1.61 0.00 0.00 0.00 175.10 174.08 1buq s GLU 37 N 0.78 3.33 -0.30 2.72 2.02 -0.37 -0.13 118.70 126.75 1buq s GLU 37 Ca -0.12 -0.75 -0.26 0.00 0.02 0.00 0.00 54.97 53.86 1buq s GLU 37 Cb -0.16 -3.78 0.20 0.00 0.10 0.00 0.00 34.13 30.49 1buq s GLU 37 CO 0.02 -0.51 1.45 0.34 0.02 0.00 0.00 175.26 176.58 1buq s ASP 38 N 1.68 -0.02 1.14 -0.19 -1.08 -1.13 -2.09 116.67 114.98 1buq s ASP 38 Ca 0.05 0.04 -0.18 0.00 -0.52 0.00 0.00 52.55 51.95 1buq s ASP 38 Cb -0.18 0.04 0.26 0.00 -1.46 0.00 0.00 42.92 41.58 1buq s ASP 38 CO 0.09 -0.01 1.12 -0.81 0.52 0.00 0.00 175.17 176.08 1buq n PRO 39 N 1.27 -2.33 -1.92 4.34 -0.04 -1.26 -4.25 135.00 130.81 1buq n PRO 39 Ca -0.07 -1.77 -0.24 0.00 -0.04 0.00 0.00 63.50 61.38 1buq n PRO 39 Cb 0.57 -1.45 -0.07 0.00 -0.04 0.00 0.00 33.50 32.51 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 -3.21 3.37 0.00 0.52 -7.23 -1.26 -3.93 120.40 108.66 1buq s VAL 40 Ca 0.69 -0.57 0.00 0.00 -1.81 0.00 0.00 61.98 60.28 1buq s VAL 40 Cb -0.05 -4.26 0.00 0.00 0.56 0.00 0.00 36.38 32.64 1buq s VAL 40 CO 0.51 -0.69 0.43 0.61 -0.31 0.00 0.00 175.10 175.65 1buq n GLY 41 N 6.10 0.04 2.24 2.32 0.00 -1.26 -4.99 105.19 109.64 1buq n GLY 41 Ca 0.43 0.00 -0.09 0.00 0.00 0.00 0.00 46.02 46.36 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 -2.55 -2.97 1.61 7.64 -1.25 -4.98 113.62 111.12 1buq n SER 42 Ca -0.11 -0.28 -0.20 0.00 1.01 0.00 0.00 58.87 59.29 1buq n SER 42 Cb 0.43 -2.69 -0.02 0.00 -1.01 0.00 0.00 64.21 60.92 1buq n SER 42 CO 0.00 0.00 0.00 -0.62 -3.01 0.00 0.00 175.04 171.41 1buq n GLU 43 N -2.53 1.83 -1.92 1.43 1.02 -1.25 -5.03 120.64 114.19 1buq n GLU 43 Ca -0.10 -3.86 -0.30 0.00 -0.02 0.00 0.00 57.16 52.88 1buq n GLU 43 Cb 0.57 -1.83 0.18 0.00 -0.02 0.00 0.00 31.44 30.34 1buq n GLU 43 CO 0.00 0.00 0.00 -1.25 1.18 0.00 0.00 177.13 177.06 1buq s PRO 44 N -2.92 0.74 -0.26 3.49 0.04 -1.26 -2.85 135.00 131.98 1buq s PRO 44 Ca 0.41 -0.35 -0.01 0.00 0.04 0.00 0.00 61.00 61.08 1buq s PRO 44 Cb 0.35 -1.85 0.14 0.00 0.04 0.00 0.00 34.50 33.18 1buq s PRO 44 CO -0.09 -2.36 0.39 1.03 0.04 0.00 0.00 177.00 176.01 1buq s ARG 45 N -5.85 0.37 0.39 4.56 0.52 0.81 -4.87 118.95 114.88 1buq s ARG 45 Ca 0.73 0.42 -0.05 0.00 -0.52 0.00 0.00 55.73 56.31 1buq s ARG 45 Cb -0.05 -0.42 -0.05 0.00 0.52 0.00 0.00 34.95 34.96 1buq s ARG 45 CO 0.53 -0.75 0.68 -1.54 0.02 0.00 0.00 175.30 174.24 1buq s SER 46 N 2.55 6.37 0.00 0.23 1.04 -1.26 -2.74 113.70 119.89 1buq s SER 46 Ca 0.12 0.84 0.00 0.00 0.48 0.00 0.00 55.95 57.39 1buq s SER 46 Cb -0.15 -2.20 0.00 0.00 0.10 0.00 0.00 66.02 63.77 1buq s SER 46 CO -0.20 -0.39 0.00 0.61 0.98 0.00 0.00 173.24 174.24 1buq n GLY 47 N -1.62 1.69 0.15 7.32 0.00 -0.38 -4.22 105.19 108.13 1buq n GLY 47 Ca -0.01 -1.97 -0.06 0.00 0.00 0.00 0.00 46.02 43.99 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 0.22 -0.65 2.61 2.02 -1.37 -2.22 112.91 113.52 1buq h THR 48 Ca 0.00 -0.90 0.09 0.00 0.77 0.00 0.00 66.41 66.37 1buq h THR 48 Cb 0.00 0.39 -0.07 0.00 -1.74 0.00 0.00 68.15 66.73 1buq h THR 48 CO 0.00 0.06 0.29 0.00 0.37 0.00 0.00 175.52 176.24 1buq h ALA 49 N -0.91 0.87 -0.45 6.16 0.00 -1.89 0.48 119.26 123.52 1buq h ALA 49 Ca -0.03 0.07 0.02 0.00 0.00 0.00 0.00 54.91 54.97 1buq h ALA 49 Cb 0.32 -0.00 -0.02 0.00 0.00 0.00 0.00 17.79 18.09 1buq h ALA 49 CO 0.05 -0.12 0.30 0.00 0.00 0.00 0.00 179.25 179.48 1buq h ALA 50 N 1.41 1.77 0.15 0.00 0.00 -1.73 1.21 119.26 122.07 1buq h ALA 50 Ca 0.32 -0.02 -0.29 0.00 0.00 0.00 0.00 54.91 54.92 1buq h ALA 50 Cb 0.36 -0.15 0.01 0.00 0.00 0.00 0.00 17.79 18.01 1buq h ALA 50 CO -0.28 0.19 -1.28 0.82 0.00 0.00 0.00 179.25 178.70 1buq h ILE 51 N 0.53 1.44 0.05 0.00 1.08 -0.12 -3.07 117.51 117.42 1buq h ILE 51 Ca 0.18 -2.94 -0.00 0.00 -0.39 0.00 0.00 64.86 61.71 1buq h ILE 51 Cb 0.06 2.94 0.00 0.00 -3.07 0.00 0.00 36.82 36.74 1buq h ILE 51 CO -0.04 0.86 -0.02 -0.09 -0.69 0.00 0.00 178.15 178.17 1buq h ARG 52 N 0.10 -0.07 -1.03 2.37 2.43 0.63 -0.12 114.38 118.70 1buq h ARG 52 Ca -0.16 0.00 0.30 0.00 -0.81 0.00 0.00 59.98 59.31 1buq h ARG 52 Cb 2.00 0.01 -0.04 0.00 -0.42 0.00 0.00 29.97 31.52 1buq h ARG 52 CO 0.22 0.27 0.94 0.93 -1.51 0.00 0.00 179.97 180.82 1buq h GLU 53 N -0.99 0.00 0.00 0.20 5.08 0.13 1.76 114.58 120.75 1buq h GLU 53 Ca -0.01 0.00 0.00 0.00 -1.00 0.00 0.00 59.36 58.35 1buq h GLU 53 Cb 0.36 0.00 0.00 0.00 0.50 0.00 0.00 28.75 29.61 1buq h GLU 53 CO 0.01 0.00 0.00 0.34 -1.00 0.00 0.00 179.01 178.36 1buq n PHE 54 N -3.71 0.00 0.07 4.33 -0.00 -1.16 -1.79 117.46 115.20 1buq n PHE 54 Ca 0.22 0.00 0.20 0.00 -0.00 0.00 0.00 57.45 57.87 1buq n PHE 54 Cb 1.27 -0.41 0.61 0.00 -0.00 0.00 0.00 39.48 40.95 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 0.05 -5.13 3.04 -0.09 0.55 116.94 115.36 1buq h PHE 55 Ca 0.00 0.00 -0.09 0.00 3.98 0.00 0.00 57.97 61.86 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 -0.37 0.00 -2.02 0.00 0.00 178.31 175.92 1buq h ALA 56 N 1.07 -0.02 0.00 2.41 0.00 0.25 -0.51 119.26 122.46 1buq h ALA 56 Ca 0.23 -0.56 -0.04 0.00 0.00 0.00 0.00 54.91 54.53 1buq h ALA 56 Cb 1.61 0.04 -0.01 0.00 0.00 0.00 0.00 17.79 19.44 1buq h ALA 56 CO -0.00 0.16 -0.19 -0.97 0.00 0.00 0.00 179.25 178.25 1buq h ASN 57 N -0.63 0.00 0.11 0.00 -0.73 0.72 -2.11 115.58 112.94 1buq h ASN 57 Ca -0.06 0.00 -0.24 0.00 1.87 0.00 0.00 56.30 57.87 1buq h ASN 57 Cb 1.24 0.00 0.02 0.00 0.27 0.00 0.00 38.32 39.85 1buq h ASN 57 CO 0.07 0.19 -0.99 -1.28 -0.37 0.00 0.00 177.43 175.05 1buq h SER 58 N 0.00 0.69 0.08 1.15 0.87 -0.57 -3.03 113.55 112.73 1buq h SER 58 Ca -0.00 -0.85 0.00 0.00 -1.23 0.00 0.00 61.79 59.71 1buq h SER 58 Cb 0.38 -0.22 0.00 0.00 -0.44 0.00 0.00 62.40 62.12 1buq h SER 58 CO 0.03 1.47 0.00 0.25 -0.53 0.00 0.00 176.83 178.05 1buq h LEU 59 N 0.00 0.00 -1.96 2.23 5.85 -0.58 -1.20 115.31 119.66 1buq h LEU 59 Ca -0.15 0.00 0.00 0.00 0.84 0.00 0.00 57.88 58.57 1buq h LEU 59 Cb 1.72 0.00 0.00 0.00 0.37 0.00 0.00 40.66 42.75 1buq h LEU 59 CO 0.19 0.00 0.23 0.11 -0.34 0.00 0.00 178.44 178.63 1buq h LYS 60 N 0.00 0.00 -5.57 1.25 1.57 -1.27 -3.37 116.57 109.18 1buq h LYS 60 Ca 0.00 0.00 -0.61 0.00 -1.87 0.00 0.00 60.65 58.17 1buq h LYS 60 Cb 0.04 0.00 -0.11 0.00 0.08 0.00 0.00 32.23 32.23 1buq h LYS 60 CO 0.00 0.00 0.21 -1.17 -0.57 0.00 0.00 179.45 177.92 1buq s LEU 61 N -5.45 4.11 -0.36 2.94 0.20 -0.45 -5.00 118.68 114.67 1buq s LEU 61 Ca -0.03 0.58 -0.29 0.00 0.69 0.00 0.00 54.13 55.09 1buq s LEU 61 Cb 0.09 -2.89 -0.01 0.00 -0.43 0.00 0.00 46.19 42.95 1buq s LEU 61 CO 0.27 -0.47 1.61 -2.16 -0.29 0.00 0.00 176.35 175.30 1buq s PRO 62 N 2.65 3.49 0.31 0.98 0.04 -1.26 -4.96 135.00 136.25 1buq s PRO 62 Ca 0.27 1.23 -0.02 0.00 0.04 0.00 0.00 61.00 62.52 1buq s PRO 62 Cb -0.15 -4.10 -0.01 0.00 0.04 0.00 0.00 34.50 30.28 1buq s PRO 62 CO 0.11 -1.67 0.39 -0.48 0.04 0.00 0.00 177.00 175.38 1buq s LEU 63 N 6.07 1.09 -0.16 -3.56 2.34 -1.26 -4.27 118.68 118.92 1buq s LEU 63 Ca 0.71 -1.46 -0.01 0.00 0.06 0.00 0.00 54.13 53.42 1buq s LEU 63 Cb -0.19 1.18 -0.01 0.00 -0.56 0.00 0.00 46.19 46.61 1buq s LEU 63 CO 0.33 -1.17 -0.11 0.00 -1.06 0.00 0.00 176.35 174.34 1buq s ALA 64 N -3.40 2.67 -0.28 1.48 0.00 -0.59 -4.88 121.76 116.77 1buq s ALA 64 Ca 0.33 -1.00 -0.09 0.00 0.00 0.00 0.00 51.96 51.20 1buq s ALA 64 Cb 0.01 -1.37 -0.02 0.00 0.00 0.00 0.00 23.12 21.74 1buq s ALA 64 CO 0.19 -0.01 0.13 0.08 0.00 0.00 0.00 175.76 176.15 1buq s VAL 65 N 0.77 4.61 -0.25 0.00 1.01 -1.26 -2.50 120.40 122.78 1buq s VAL 65 Ca -0.04 -0.23 -0.03 0.00 0.00 0.00 0.00 61.98 61.68 1buq s VAL 65 Cb -0.15 -3.25 0.11 0.00 0.00 0.00 0.00 36.38 33.09 1buq s VAL 65 CO 0.01 0.20 0.26 -0.70 0.00 0.00 0.00 175.10 174.87 1buq s GLU 66 N 1.64 0.25 0.97 2.72 -6.30 -1.24 -4.54 118.70 112.21 1buq s GLU 66 Ca 0.06 0.05 -0.15 0.00 -2.50 0.00 0.00 54.97 52.42 1buq s GLU 66 Cb -0.16 -0.94 0.07 0.00 0.00 0.00 0.00 34.13 33.10 1buq s GLU 66 CO 0.06 -0.82 -0.12 1.28 0.02 0.00 0.00 175.26 175.68 1buq n LEU 67 N 5.32 -1.95 0.00 2.70 4.32 -1.26 -3.97 117.00 122.16 1buq n LEU 67 Ca -0.04 -0.21 0.00 0.00 -0.02 0.00 0.00 56.01 55.73 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 0.05 -2.92 0.00 0.35 -1.22 0.00 0.00 177.39 173.65 1buq n THR 68 N -4.08 0.00 -1.20 -5.08 -2.24 -1.26 -4.86 114.28 95.56 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 0.44 0.00 0.00 0.00 -2.10 0.00 0.00 70.33 68.67 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 -1.30 3.70 -4.46 -0.78 10.64 -1.26 -5.09 117.38 118.83 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 3.61 3.60 0.54 2.61 2.12 -1.26 -5.07 118.70 124.84 1buq s GLU 70 Ca 0.00 -0.54 -0.22 0.00 0.36 0.00 0.00 54.97 54.57 1buq s GLU 70 Cb 0.00 -2.86 -0.05 0.00 0.26 0.00 0.00 34.13 31.48 1buq s GLU 70 CO 0.00 0.26 1.38 0.08 -0.54 0.00 0.00 175.26 176.44 1buq s VAL 71 N 0.31 2.00 -0.13 3.70 1.01 -1.26 -4.83 120.40 121.19 1buq s VAL 71 Ca -0.05 0.00 -0.04 0.00 0.00 0.00 0.00 61.98 61.89 1buq s VAL 71 Cb -0.14 -3.00 -0.03 0.00 0.00 0.00 0.00 36.38 33.20 1buq s VAL 71 CO 0.03 0.00 0.01 -0.60 0.00 0.00 0.00 175.10 174.55 1buq s ARG 72 N -2.86 3.47 -0.04 2.72 3.52 0.54 -4.98 118.95 121.33 1buq s ARG 72 Ca 0.71 -0.41 -0.09 0.00 -0.13 0.00 0.00 55.73 55.80 1buq s ARG 72 Cb -0.42 -2.96 0.02 0.00 -1.56 0.00 0.00 34.95 30.03 1buq s ARG 72 CO 0.50 0.46 0.22 0.00 -0.81 0.00 0.00 175.30 175.68 1buq s ALA 73 N -0.21 -0.55 0.00 6.12 0.00 -1.26 0.19 121.76 126.06 1buq s ALA 73 Ca 0.06 0.33 0.00 0.00 0.00 0.00 0.00 51.96 52.35 1buq s ALA 73 Cb -0.12 -0.12 0.00 0.00 0.00 0.00 0.00 23.12 22.87 1buq s ALA 73 CO 0.02 -0.18 0.00 0.28 0.00 0.00 0.00 175.76 175.88 1buq n VAL 74 N 2.08 0.00 0.00 0.00 0.31 0.22 -4.95 118.33 116.00 1buq n VAL 74 Ca -0.18 0.00 0.00 0.00 -0.01 0.00 0.00 64.34 64.15 1buq n VAL 74 Cb 0.57 0.00 0.00 0.00 -0.91 0.00 0.00 33.84 33.50 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 0.15 3.52 0.00 -1.26 -4.23 120.51 115.69 1buq n ALA 75 Ca 0.00 0.00 0.04 0.00 0.00 0.00 0.00 53.44 53.48 1buq n ALA 75 Cb 0.00 0.00 -0.05 0.00 0.00 0.00 0.00 19.45 19.40 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 0.00 2.02 -4.78 0.00 6.94 -1.26 -4.95 115.26 113.22 1buq n ASN 76 Ca 0.00 -0.28 -0.22 0.00 -0.02 0.00 0.00 54.58 54.05 1buq n ASN 76 Cb 0.00 1.21 -0.05 0.00 -2.36 0.00 0.00 39.78 38.58 1buq n ASN 76 CO 0.00 0.00 0.00 -0.70 -1.03 0.00 0.00 177.26 175.53 1buq s GLU 77 N -2.19 2.63 0.31 -3.83 2.12 -1.26 -1.26 118.70 115.22 1buq s GLU 77 Ca -0.00 -1.30 0.02 0.00 0.36 0.00 0.00 54.97 54.05 1buq s GLU 77 Cb 0.05 -2.38 -0.02 0.00 0.26 0.00 0.00 34.13 32.04 1buq s GLU 77 CO 0.32 0.24 0.33 0.00 -0.54 0.00 0.00 175.26 175.61 1buq s ALA 78 N -2.28 1.31 -0.14 6.30 0.00 0.66 -0.61 121.76 127.00 1buq s ALA 78 Ca 0.36 -1.79 -0.11 0.00 0.00 0.00 0.00 51.96 50.42 1buq s ALA 78 Cb -0.06 1.34 0.04 0.00 0.00 0.00 0.00 23.12 24.45 1buq s ALA 78 CO 0.24 -0.70 0.36 0.00 0.00 0.00 0.00 175.76 175.66 1buq s ALA 79 N -3.45 -0.90 0.25 0.00 0.00 0.52 0.21 121.76 118.38 1buq s ALA 79 Ca 0.36 1.13 -0.11 0.00 0.00 0.00 0.00 51.96 53.35 1buq s ALA 79 Cb 0.02 -0.67 -0.01 0.00 0.00 0.00 0.00 23.12 22.46 1buq s ALA 79 CO 0.22 -0.19 0.44 -0.59 0.00 0.00 0.00 175.76 175.64 1buq s PHE 80 N 0.53 0.50 0.00 0.00 -0.71 0.13 0.20 117.98 118.64 1buq s PHE 80 Ca -0.03 -0.85 0.00 0.00 -1.04 0.00 0.00 56.93 55.02 1buq s PHE 80 Cb -0.04 0.09 0.00 0.00 -1.21 0.00 0.00 43.02 41.86 1buq s PHE 80 CO -0.03 -0.98 0.00 0.00 -1.34 0.00 0.00 175.22 172.87 1buq n ALA 81 N -0.39 0.00 0.00 1.99 0.00 -1.26 0.25 120.51 121.10 1buq n ALA 81 Ca -0.01 0.00 0.00 0.00 0.00 0.00 0.00 53.44 53.43 1buq n ALA 81 Cb 0.62 0.00 0.00 0.00 0.00 0.00 0.00 19.45 20.07 1buq n ALA 81 CO 0.00 0.00 0.00 1.97 0.00 0.00 0.00 177.50 179.47 1buq n PHE 82 N 0.00 0.00 -4.34 0.00 1.16 -1.21 -4.78 117.46 108.29 1buq n PHE 82 Ca 0.00 0.00 -0.19 0.00 -1.87 0.00 0.00 57.45 55.39 1buq n PHE 82 Cb 0.00 0.00 -0.14 0.00 -1.61 0.00 0.00 39.48 37.73 1buq n PHE 82 CO 0.00 0.00 0.00 0.95 -1.87 0.00 0.00 176.76 175.84 1buq s THR 83 N -2.85 0.91 -0.24 1.97 -4.23 -1.25 -3.99 115.64 105.95 1buq s THR 83 Ca 0.00 -0.78 -0.00 0.00 -1.18 0.00 0.00 61.69 59.73 1buq s THR 83 Cb 0.00 -0.82 0.03 0.00 1.34 0.00 0.00 72.50 73.05 1buq s THR 83 CO 0.00 0.04 -0.09 -0.69 -0.54 0.00 0.00 174.62 173.34 1buq s VAL 84 N -0.67 2.63 -0.44 2.29 1.01 -0.18 -3.59 120.40 121.45 1buq s VAL 84 Ca 0.01 -1.12 -0.09 0.00 0.00 0.00 0.00 61.98 60.78 1buq s VAL 84 Cb -0.06 -2.34 0.09 0.00 0.00 0.00 0.00 36.38 34.07 1buq s VAL 84 CO 0.01 0.21 0.29 -0.94 0.00 0.00 0.00 175.10 174.66 1buq s SER 85 N 1.28 5.67 0.47 3.32 1.04 -1.04 -0.38 113.70 124.06 1buq s SER 85 Ca -0.01 -1.62 0.02 0.00 0.48 0.00 0.00 55.95 54.83 1buq s SER 85 Cb -0.17 -2.00 -0.02 0.00 0.10 0.00 0.00 66.02 63.93 1buq s SER 85 CO -0.06 -0.59 0.03 0.72 0.98 0.00 0.00 173.24 174.32 1buq s PHE 86 N 1.41 1.93 0.58 5.02 -0.71 -0.92 -1.54 117.98 123.75 1buq s PHE 86 Ca 0.04 -0.99 0.07 0.00 -1.04 0.00 0.00 56.93 55.01 1buq s PHE 86 Cb -0.24 -1.53 0.07 0.00 -1.21 0.00 0.00 43.02 40.11 1buq s PHE 86 CO 0.01 0.15 0.57 -1.91 -1.34 0.00 0.00 175.22 172.70 1buq n GLU 87 N -1.14 0.63 -2.71 1.99 4.07 -1.26 -2.47 120.64 119.75 1buq n GLU 87 Ca -0.14 -3.41 -0.05 0.00 -0.06 0.00 0.00 57.16 53.49 1buq n GLU 87 Cb 0.67 0.15 0.04 0.00 -0.06 0.00 0.00 31.44 32.24 1buq n GLU 87 CO 0.00 0.00 0.00 0.34 -0.06 0.00 0.00 177.13 177.41 1buq n PHE 88 N -1.99 1.43 -3.61 4.31 7.35 0.24 -4.54 117.46 120.65 1buq n PHE 88 Ca 0.05 -2.37 -0.33 0.00 -0.76 0.00 0.00 57.45 54.04 1buq n PHE 88 Cb 0.63 -0.28 0.02 0.00 0.35 0.00 0.00 39.48 40.21 1buq n PHE 88 CO 0.00 0.00 0.00 0.00 -0.76 0.00 0.00 176.76 176.00 1buq n GLN 89 N -0.45 -1.75 0.00 -4.13 10.64 -1.26 -3.07 117.38 117.36 1buq n GLN 89 Ca 0.12 1.13 0.00 0.00 -1.83 0.00 0.00 57.00 56.42 1buq n GLN 89 Cb 0.81 -2.05 0.00 0.00 -0.86 0.00 0.00 30.24 28.15 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 -0.76 3.11 3.64 2.61 0.00 -1.26 -5.05 105.19 107.48 1buq n GLY 90 Ca -0.18 -1.11 -0.30 0.00 0.00 0.00 0.00 46.02 44.43 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 2.10 -0.01 1.61 0.52 -1.17 -5.15 118.95 116.84 1buq s ARG 91 Ca 0.00 -2.32 0.06 0.00 -0.52 0.00 0.00 55.73 52.94 1buq s ARG 91 Cb 0.00 -1.01 -0.02 0.00 0.52 0.00 0.00 34.95 34.44 1buq s ARG 91 CO 0.00 -0.47 -0.18 0.21 0.02 0.00 0.00 175.30 174.88 1buq s LYS 92 N -3.77 1.43 0.05 3.54 2.20 -1.26 0.83 119.74 122.76 1buq s LYS 92 Ca 0.13 -0.68 0.02 0.00 -0.36 0.00 0.00 55.97 55.07 1buq s LYS 92 Cb 0.01 -1.41 -0.03 0.00 -1.51 0.00 0.00 37.83 34.90 1buq s LYS 92 CO 0.08 0.38 -0.07 0.95 -0.36 0.00 0.00 175.35 176.34 1buq s THR 93 N -0.48 0.49 0.41 3.43 -4.23 -1.03 -0.83 115.64 113.39 1buq s THR 93 Ca 0.07 -1.27 0.02 0.00 -1.18 0.00 0.00 61.69 59.33 1buq s THR 93 Cb -0.07 -0.82 -0.01 0.00 1.34 0.00 0.00 72.50 72.94 1buq s THR 93 CO -0.00 -0.53 0.08 0.55 -0.54 0.00 0.00 174.62 174.18 1buq n VAL 94 N 1.10 0.00 -3.75 2.29 3.14 -1.26 -2.17 118.33 117.68 1buq n VAL 94 Ca -0.20 -2.21 -0.13 0.00 -2.96 0.00 0.00 64.34 58.83 1buq n VAL 94 Cb 0.56 0.66 -0.10 0.00 -1.06 0.00 0.00 33.84 33.90 1buq n VAL 94 CO 0.00 0.00 0.00 -0.69 -6.46 0.00 0.00 176.83 169.68 1buq s VAL 95 N -2.87 0.01 -0.53 1.55 1.01 0.49 -0.76 120.40 119.31 1buq s VAL 95 Ca 0.12 -0.05 0.07 0.00 0.00 0.00 0.00 61.98 62.12 1buq s VAL 95 Cb 0.01 -0.52 0.24 0.00 0.00 0.00 0.00 36.38 36.10 1buq s VAL 95 CO 0.08 -0.03 0.61 0.00 0.00 0.00 0.00 175.10 175.76 1buq n ALA 96 N 2.72 3.28 -2.67 5.51 0.00 0.21 -1.00 120.51 128.55 1buq n ALA 96 Ca -0.14 -4.09 -0.09 0.00 0.00 0.00 0.00 53.44 49.13 1buq n ALA 96 Cb 0.57 -0.86 0.04 0.00 0.00 0.00 0.00 19.45 19.19 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 1.31 0.58 -4.13 0.00 -0.04 -1.26 -4.83 135.00 126.64 1buq n PRO 97 Ca 0.26 -1.06 -0.10 0.00 -0.04 0.00 0.00 63.50 62.55 1buq n PRO 97 Cb 0.46 -0.17 -0.09 0.00 -0.04 0.00 0.00 33.50 33.65 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 -0.68 0.06 0.10 0.52 1.09 -0.29 -3.33 121.20 118.67 1buq s ILE 98 Ca 0.23 -1.83 0.02 0.00 -1.10 0.00 0.00 60.65 57.98 1buq s ILE 98 Cb -0.02 -2.16 -0.04 0.00 -1.06 0.00 0.00 42.46 39.18 1buq s ILE 98 CO 0.15 -0.27 -0.07 -0.62 -0.10 0.00 0.00 174.94 174.03 1buq s ASP 99 N -3.07 1.21 -0.06 3.58 -1.08 0.68 -1.86 116.67 116.07 1buq s ASP 99 Ca 0.27 -0.97 0.04 0.00 -0.52 0.00 0.00 52.55 51.38 1buq s ASP 99 Cb 0.06 0.08 -0.00 0.00 -1.46 0.00 0.00 42.92 41.60 1buq s ASP 99 CO 0.05 -0.43 -0.20 -2.28 0.52 0.00 0.00 175.17 172.84 1buq s HIS 100 N -3.42 2.01 0.02 -5.34 5.65 0.56 0.22 115.29 114.99 1buq s HIS 100 Ca 0.11 -0.65 0.03 0.00 0.25 0.00 0.00 55.06 54.80 1buq s HIS 100 Cb 0.04 -1.35 -0.04 0.00 -1.18 0.00 0.00 32.58 30.05 1buq s HIS 100 CO -0.04 -0.24 -0.04 -0.06 -0.65 0.00 0.00 174.74 173.72 1buq s PHE 101 N 0.12 2.95 -0.16 3.88 0.08 0.55 -0.79 117.98 124.61 1buq s PHE 101 Ca -0.08 -0.01 -0.04 0.00 0.12 0.00 0.00 56.93 56.92 1buq s PHE 101 Cb -0.14 -1.60 0.08 0.00 -0.57 0.00 0.00 43.02 40.79 1buq s PHE 101 CO 0.04 0.42 0.21 0.50 -0.10 0.00 0.00 175.22 176.30 1buq s ARG 102 N -1.66 0.15 0.00 0.44 3.52 -0.67 0.24 118.95 120.97 1buq s ARG 102 Ca 0.19 0.39 0.00 0.00 -0.13 0.00 0.00 55.73 56.18 1buq s ARG 102 Cb -0.11 -0.78 0.00 0.00 -1.56 0.00 0.00 34.95 32.50 1buq s ARG 102 CO 0.10 -0.51 0.00 1.19 -0.81 0.00 0.00 175.30 175.28 1buq n PHE 103 N 5.33 -2.32 0.00 5.12 3.01 -0.39 -1.80 117.46 126.41 1buq n PHE 103 Ca -0.05 0.00 0.00 0.00 1.01 0.00 0.00 57.45 58.41 1buq n PHE 103 Cb 0.50 0.00 0.00 0.00 -0.01 0.00 0.00 39.48 39.97 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 -1.97 1.10 0.13 4.37 0.23 -1.26 -4.70 115.26 113.15 1buq n ASN 104 Ca 0.00 0.00 0.00 0.00 -0.53 0.00 0.00 54.58 54.05 1buq n ASN 104 Cb 0.00 0.00 0.00 0.00 -2.08 0.00 0.00 39.78 37.70 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 2.23 -0.51 0.00 4.83 0.00 -1.26 -5.09 105.19 105.38 1buq n GLY 105 Ca 0.00 0.05 0.00 0.00 0.00 0.00 0.00 46.02 46.07 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 -3.28 0.00 0.00 4.61 0.00 -1.26 -5.06 120.51 115.52 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 -0.49 0.00 0.00 0.00 -1.26 -5.16 105.19 98.27 1buq n GLY 107 Ca 0.00 0.05 0.00 0.00 0.00 0.00 0.00 46.02 46.07 1buq n GLY 107 CO 0.00 0.00 0.00 0.58 0.00 0.00 0.00 173.32 173.90 1buq n LYS 108 N -2.29 0.00 -3.75 1.61 2.85 -1.26 -5.12 118.16 110.20 1buq n LYS 108 Ca 0.00 0.00 -0.35 0.00 -1.05 0.00 0.00 58.31 56.91 1buq n LYS 108 Cb 0.00 0.00 -0.05 0.00 -0.65 0.00 0.00 35.03 34.33 1buq n LYS 108 CO 0.00 0.00 0.00 0.08 -0.05 0.00 0.00 177.40 177.43 1buq s VAL 109 N -2.33 5.31 0.00 0.58 1.01 -0.62 -4.53 120.40 119.82 1buq s VAL 109 Ca 0.00 0.26 0.00 0.00 0.00 0.00 0.00 61.98 62.24 1buq s VAL 109 Cb 0.00 -3.55 0.00 0.00 0.00 0.00 0.00 36.38 32.83 1buq s VAL 109 CO 0.00 0.44 0.00 0.52 0.00 0.00 0.00 175.10 176.06 1buq n VAL 110 N 1.36 0.00 -3.49 2.92 0.31 -1.15 0.16 118.33 118.44 1buq n VAL 110 Ca -0.13 -0.30 -0.14 0.00 -0.01 0.00 0.00 64.34 63.76 1buq n VAL 110 Cb 0.53 0.88 -0.04 0.00 -0.91 0.00 0.00 33.84 34.30 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 -0.89 -0.56 -0.07 4.52 0.01 -0.75 -1.12 113.70 114.85 1buq s SER 111 Ca 0.00 0.23 -0.31 0.00 1.31 0.00 0.00 55.95 57.19 1buq s SER 111 Cb 0.00 0.56 0.07 0.00 0.21 0.00 0.00 66.02 66.86 1buq s SER 111 CO 0.00 -0.81 0.69 -0.32 0.41 0.00 0.00 173.24 173.21 1buq s MET 112 N -2.76 1.03 0.05 12.44 1.75 0.55 -1.67 119.30 130.69 1buq s MET 112 Ca -0.04 0.31 0.05 0.00 -1.25 0.00 0.00 55.69 54.76 1buq s MET 112 Cb -0.01 0.49 -0.02 0.00 2.84 0.00 0.00 34.83 38.13 1buq s MET 112 CO -0.04 -0.31 -0.15 1.03 -0.65 0.00 0.00 175.02 174.90 1buq s ARG 113 N -1.08 0.93 -0.08 4.11 0.52 0.03 -1.24 118.95 122.15 1buq s ARG 113 Ca -0.10 -0.85 0.04 0.00 -0.52 0.00 0.00 55.73 54.31 1buq s ARG 113 Cb -0.00 -0.96 -0.00 0.00 0.52 0.00 0.00 34.95 34.50 1buq s ARG 113 CO 0.09 0.23 -0.22 0.00 0.02 0.00 0.00 175.30 175.42 1buq s ALA 114 N -0.99 1.98 0.00 2.13 0.00 -0.89 0.21 121.76 124.20 1buq s ALA 114 Ca 0.01 -0.90 0.07 0.00 0.00 0.00 0.00 51.96 51.15 1buq s ALA 114 Cb -0.09 -0.70 -0.02 0.00 0.00 0.00 0.00 23.12 22.31 1buq s ALA 114 CO 0.02 0.31 -0.23 -1.17 0.00 0.00 0.00 175.76 174.68 1buq s LEU 115 N 0.18 2.09 0.00 0.00 0.20 -0.78 -4.38 118.68 115.99 1buq s LEU 115 Ca -0.12 -0.46 0.00 0.00 0.69 0.00 0.00 54.13 54.24 1buq s LEU 115 Cb -0.16 -1.16 0.00 0.00 -0.43 0.00 0.00 46.19 44.45 1buq s LEU 115 CO 0.06 0.25 0.00 2.22 -0.29 0.00 0.00 176.35 178.59 1buq n PHE 116 N 2.27 0.00 0.00 5.38 -1.74 -1.26 -1.14 117.46 120.96 1buq n PHE 116 Ca -0.16 0.00 0.00 0.00 -0.56 0.00 0.00 57.45 56.73 1buq n PHE 116 Cb 0.52 0.00 0.00 0.00 1.52 0.00 0.00 39.48 41.52 1buq n PHE 116 CO 0.00 0.00 0.00 0.41 -0.56 0.00 0.00 176.76 176.61 1buq n GLY 117 N 0.00 1.58 0.00 4.97 0.00 -1.26 -4.91 105.19 105.57 1buq n GLY 117 Ca 0.00 -1.00 0.06 0.00 0.00 0.00 0.00 46.02 45.09 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 -0.68 0.15 0.01 1.61 2.13 -1.26 -1.68 120.64 120.92 1buq n GLU 118 Ca 0.00 0.18 -0.01 0.00 0.66 0.00 0.00 57.16 57.99 1buq n GLU 118 Cb 0.00 -1.50 -0.10 0.00 0.27 0.00 0.00 31.44 30.11 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 -1.32 0.63 -0.27 5.31 4.81 -1.26 -3.77 118.16 122.30 1buq n LYS 119 Ca 0.06 0.18 0.04 0.00 -0.87 0.00 0.00 58.31 57.72 1buq n LYS 119 Cb 0.11 -1.76 0.16 0.00 0.02 0.00 0.00 35.03 33.57 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 -2.84 2.34 -1.40 3.14 4.05 -0.67 -4.83 115.26 115.04 1buq n ASN 120 Ca -0.12 -2.17 0.00 0.00 0.45 0.00 0.00 54.58 52.73 1buq n ASN 120 Cb 0.87 -0.37 0.00 0.00 1.23 0.00 0.00 39.78 41.51 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 0.39 0.00 -4.00 -1.44 2.08 -1.22 0.64 119.36 115.81 1buq n ILE 121 Ca 0.12 0.00 -0.11 0.00 0.56 0.00 0.00 62.75 63.32 1buq n ILE 121 Cb 0.44 -0.11 -0.04 0.00 -0.75 0.00 0.00 39.64 39.19 1buq n ILE 121 CO 0.00 0.00 0.00 -1.00 0.56 0.00 0.00 176.55 176.11 1buq s HIS 122 N 1.56 0.56 -0.42 1.39 3.76 0.06 -4.51 115.29 117.70 1buq s HIS 122 Ca 0.00 -0.93 0.06 0.00 -0.15 0.00 0.00 55.06 54.05 1buq s HIS 122 Cb 0.00 0.20 0.17 0.00 1.11 0.00 0.00 32.58 34.06 1buq s HIS 122 CO 0.00 -1.13 0.56 0.00 -0.85 0.00 0.00 174.74 173.32 1buq s ALA 123 N -3.43 -1.59 0.21 -1.40 0.00 -1.26 -4.36 121.76 109.93 1buq s ALA 123 Ca 0.24 -0.36 -0.30 0.00 0.00 0.00 0.00 51.96 51.54 1buq s ALA 123 Cb -0.01 -2.48 -0.09 0.00 0.00 0.00 0.00 23.12 20.53 1buq s ALA 123 CO 0.13 -2.19 1.42 0.20 0.00 0.00 0.00 175.76 175.32 1buq s GLY 124 N 1.49 2.22 0.00 0.00 0.00 -0.01 -5.01 107.32 106.00 1buq s GLY 124 Ca 0.19 1.25 0.00 0.00 0.00 0.00 0.00 44.72 46.16 1buq s GLY 124 CO -0.06 2.28 0.00 0.00 0.00 0.00 0.00 173.10 175.32