#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 -1.11 -4.58 7.83 3.02 -1.26 -5.08 115.26 114.08 1buq n ASN 2 Ca 0.00 -1.83 -0.43 0.00 -0.03 0.00 0.00 54.58 52.29 1buq n ASN 2 Cb 0.00 0.66 -0.03 0.00 -0.61 0.00 0.00 39.78 39.79 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 0.09 4.39 -1.58 3.41 2.01 -1.26 -4.86 115.64 117.84 1buq s THR 3 Ca 0.08 0.97 0.20 0.00 0.31 0.00 0.00 61.69 63.25 1buq s THR 3 Cb 0.23 -4.48 0.41 0.00 0.01 0.00 0.00 72.50 68.67 1buq s THR 3 CO -0.06 -0.86 1.61 -0.81 -0.69 0.00 0.00 174.62 173.81 1buq n PRO 4 N 7.35 0.37 -0.02 4.92 -0.04 -1.26 -3.11 135.00 143.20 1buq n PRO 4 Ca 0.08 0.07 -0.16 0.00 -0.04 0.00 0.00 63.50 63.46 1buq n PRO 4 Cb 0.49 -1.50 -0.09 0.00 -0.04 0.00 0.00 33.50 32.35 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 0.41 0.05 0.54 4.81 -1.95 -2.10 114.58 116.34 1buq h GLU 5 Ca 0.00 -0.36 -0.00 0.00 -0.13 0.00 0.00 59.36 58.87 1buq h GLU 5 Cb 0.14 0.08 0.00 0.00 0.63 0.00 0.00 28.75 29.60 1buq h GLU 5 CO 0.00 1.00 -0.02 1.25 -0.73 0.00 0.00 179.01 180.51 1buq h HIS 6 N -0.06 -0.06 0.00 0.92 2.76 -1.97 0.32 115.15 117.05 1buq h HIS 6 Ca -0.04 -0.00 -0.01 0.00 -2.20 0.00 0.00 60.37 58.12 1buq h HIS 6 Cb 1.10 0.02 -0.00 0.00 1.55 0.00 0.00 27.41 30.08 1buq h HIS 6 CO 0.13 0.03 -0.03 0.52 -1.30 0.00 0.00 177.93 177.28 1buq h MET 7 N -0.14 0.00 0.05 5.26 2.86 -1.68 -1.79 114.93 119.49 1buq h MET 7 Ca -0.01 0.00 -0.26 0.00 -2.06 0.00 0.00 59.70 57.37 1buq h MET 7 Cb 0.12 0.00 0.01 0.00 0.06 0.00 0.00 31.60 31.80 1buq h MET 7 CO 0.01 0.03 -1.09 1.15 1.06 0.00 0.00 176.91 178.08 1buq h THR 8 N 0.00 1.36 -0.51 2.22 2.02 -0.62 -3.25 112.91 114.14 1buq h THR 8 Ca -0.00 -2.50 0.06 0.00 0.77 0.00 0.00 66.41 64.74 1buq h THR 8 Cb 0.07 2.56 -0.06 0.00 -1.74 0.00 0.00 68.15 68.99 1buq h THR 8 CO 0.00 0.75 0.20 0.00 0.37 0.00 0.00 175.52 176.84 1buq h ALA 9 N 0.54 0.63 -0.84 6.16 0.00 -0.06 0.20 119.26 125.88 1buq h ALA 9 Ca -0.13 0.06 0.18 0.00 0.00 0.00 0.00 54.91 55.03 1buq h ALA 9 Cb 1.75 0.02 -0.11 0.00 0.00 0.00 0.00 17.79 19.44 1buq h ALA 9 CO 0.20 -0.19 0.35 0.28 0.00 0.00 0.00 179.25 179.89 1buq h VAL 10 N 0.39 0.55 -0.99 0.00 2.07 -1.55 0.35 116.25 117.07 1buq h VAL 10 Ca 0.24 -0.15 0.01 0.00 0.82 0.00 0.00 66.70 67.62 1buq h VAL 10 Cb 0.24 0.09 -0.05 0.00 -1.52 0.00 0.00 31.29 30.05 1buq h VAL 10 CO -0.23 0.08 0.65 0.58 0.02 0.00 0.00 177.57 178.67 1buq h VAL 11 N 0.43 1.26 0.00 2.57 2.07 -1.03 0.48 116.25 122.02 1buq h VAL 11 Ca 0.50 -0.48 0.00 0.00 0.82 0.00 0.00 66.70 67.53 1buq h VAL 11 Cb 0.86 -0.19 0.00 0.00 -1.52 0.00 0.00 31.29 30.44 1buq h VAL 11 CO -0.48 0.25 0.00 1.67 0.02 0.00 0.00 177.57 179.03 1buq n GLN 12 N -4.38 0.00 -0.32 1.57 7.27 0.11 -1.46 117.38 120.18 1buq n GLN 12 Ca 0.12 0.22 0.16 0.00 0.07 0.00 0.00 57.00 57.56 1buq n GLN 12 Cb 0.02 -1.12 0.33 0.00 2.41 0.00 0.00 30.24 31.87 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 0.11 -0.72 3.69 3.08 -1.37 1.91 114.38 121.09 1buq h ARG 13 Ca 0.00 -0.01 0.15 0.00 0.07 0.00 0.00 59.98 60.20 1buq h ARG 13 Cb 0.00 -0.02 -0.11 0.00 0.08 0.00 0.00 29.97 29.92 1buq h ARG 13 CO 0.00 0.07 0.15 -0.92 -1.07 0.00 0.00 179.97 178.20 1buq h TYR 14 N 0.11 0.23 0.15 3.04 5.03 0.02 0.20 116.97 125.75 1buq h TYR 14 Ca 0.60 0.04 -0.36 0.00 2.58 0.00 0.00 58.73 61.60 1buq h TYR 14 Cb 1.30 0.01 -0.01 0.00 1.55 0.00 0.00 36.73 39.58 1buq h TYR 14 CO -0.31 -0.10 -1.89 0.28 -1.32 0.00 0.00 178.16 174.82 1buq h VAL 15 N 0.25 0.76 -1.05 1.81 2.07 0.25 -3.06 116.25 117.28 1buq h VAL 15 Ca 0.40 -2.42 0.27 0.00 0.82 0.00 0.00 66.70 65.77 1buq h VAL 15 Cb 0.67 2.61 -0.10 0.00 -1.52 0.00 0.00 31.29 32.96 1buq h VAL 15 CO -0.51 0.88 0.68 0.00 0.02 0.00 0.00 177.57 178.64 1buq h ALA 16 N 0.11 2.25 -0.04 1.67 0.00 0.30 2.35 119.26 125.90 1buq h ALA 16 Ca -0.39 0.07 -0.17 0.00 0.00 0.00 0.00 54.91 54.41 1buq h ALA 16 Cb 2.06 0.04 -0.01 0.00 0.00 0.00 0.00 17.79 19.88 1buq h ALA 16 CO 0.13 -0.67 -0.73 0.00 0.00 0.00 0.00 179.25 177.97 1buq h ALA 17 N 1.62 0.67 0.66 0.00 0.00 -0.71 -1.72 119.26 119.79 1buq h ALA 17 Ca 0.61 -0.62 -0.03 0.00 0.00 0.00 0.00 54.91 54.86 1buq h ALA 17 Cb 1.56 -0.08 0.01 0.00 0.00 0.00 0.00 17.79 19.28 1buq h ALA 17 CO -0.31 0.81 -0.32 -0.07 0.00 0.00 0.00 179.25 179.36 1buq h LEU 18 N 0.17 -0.76 -0.63 0.00 3.38 0.37 2.50 115.31 120.34 1buq h LEU 18 Ca -0.03 -0.01 0.12 0.00 0.09 0.00 0.00 57.88 58.06 1buq h LEU 18 Cb 1.30 0.20 -0.09 0.00 0.09 0.00 0.00 40.66 42.15 1buq h LEU 18 CO 0.12 -0.42 0.12 -1.13 0.09 0.00 0.00 178.44 177.22 1buq h ASN 19 N -1.10 -0.02 -0.35 -0.43 -1.24 0.13 0.62 115.58 113.19 1buq h ASN 19 Ca -0.09 0.12 0.00 0.00 0.71 0.00 0.00 56.30 57.04 1buq h ASN 19 Cb 0.72 0.17 0.00 0.00 0.73 0.00 0.00 38.32 39.94 1buq h ASN 19 CO 0.15 -0.01 0.00 0.00 -1.29 0.00 0.00 177.43 176.28 1buq n ALA 20 N -2.63 2.45 -2.48 1.57 0.00 -0.65 -4.80 120.51 113.97 1buq n ALA 20 Ca 0.10 -0.61 -0.08 0.00 0.00 0.00 0.00 53.44 52.84 1buq n ALA 20 Cb 0.35 -0.97 -0.00 0.00 0.00 0.00 0.00 19.45 18.82 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 1.04 -0.50 2.58 0.00 0.00 0.52 -4.79 105.19 104.04 1buq n GLY 21 Ca 0.12 0.00 -0.41 0.00 0.00 0.00 0.00 46.02 45.73 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 -1.71 7.28 -0.34 1.61 2.03 0.72 -4.73 116.55 121.39 1buq n ASP 22 Ca -0.10 -3.13 0.23 0.00 0.52 0.00 0.00 54.79 52.31 1buq n ASP 22 Cb 0.57 -1.39 0.48 0.00 -0.72 0.00 0.00 41.12 40.06 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 6.18 0.51 -1.33 -2.67 5.85 -1.87 0.58 115.31 122.56 1buq h LEU 23 Ca 0.62 0.12 0.40 0.00 0.84 0.00 0.00 57.88 59.86 1buq h LEU 23 Cb 0.39 0.05 -0.13 0.00 0.37 0.00 0.00 40.66 41.34 1buq h LEU 23 CO 1.52 0.04 0.77 0.44 -0.34 0.00 0.00 178.44 180.87 1buq h ASP 24 N 0.42 0.31 0.80 1.25 5.19 -1.95 2.31 116.42 124.74 1buq h ASP 24 Ca 0.65 0.14 -0.24 0.00 -0.62 0.00 0.00 57.03 56.96 1buq h ASP 24 Cb 1.54 0.12 -0.03 0.00 0.18 0.00 0.00 39.33 41.14 1buq h ASP 24 CO -0.41 -0.16 -1.24 1.23 -3.12 0.00 0.00 179.24 175.54 1buq h GLY 25 N 0.15 0.05 0.94 2.75 0.00 -0.23 -2.53 103.07 104.19 1buq h GLY 25 Ca 0.78 -0.12 -0.03 0.00 0.00 0.00 0.00 47.33 47.97 1buq h GLY 25 CO -0.44 0.10 -0.27 -2.22 0.00 0.00 0.00 176.54 173.71 1buq h ILE 26 N 0.01 0.43 -0.83 2.60 2.04 0.40 0.58 117.51 122.74 1buq h ILE 26 Ca -0.11 -0.12 0.01 0.00 1.00 0.00 0.00 64.86 65.64 1buq h ILE 26 Cb 1.87 0.48 -0.04 0.00 -0.74 0.00 0.00 36.82 38.38 1buq h ILE 26 CO 0.12 0.02 0.55 0.58 0.00 0.00 0.00 178.15 179.42 1buq h VAL 27 N -0.83 1.21 0.30 1.67 2.07 -0.67 0.39 116.25 120.39 1buq h VAL 27 Ca -0.08 -0.39 -0.01 0.00 0.82 0.00 0.00 66.70 67.05 1buq h VAL 27 Cb 0.61 -0.01 -0.01 0.00 -1.52 0.00 0.00 31.29 30.36 1buq h VAL 27 CO 0.13 0.21 -0.22 0.00 0.02 0.00 0.00 177.57 177.70 1buq h ALA 28 N 1.48 -0.51 0.00 1.67 0.00 -0.97 0.16 119.26 121.09 1buq h ALA 28 Ca 0.30 -0.09 -0.01 0.00 0.00 0.00 0.00 54.91 55.11 1buq h ALA 28 Cb -0.13 0.29 -0.00 0.00 0.00 0.00 0.00 17.79 17.95 1buq h ALA 28 CO -0.07 -0.80 -0.04 1.25 0.00 0.00 0.00 179.25 179.59 1buq h LEU 29 N -0.52 0.00 -9.77 0.00 5.85 0.92 -3.41 115.31 108.37 1buq h LEU 29 Ca -0.02 0.00 -0.58 0.00 0.84 0.00 0.00 57.88 58.12 1buq h LEU 29 Cb 0.45 0.00 -0.04 0.00 0.37 0.00 0.00 40.66 41.44 1buq h LEU 29 CO 0.00 0.04 -0.12 -0.36 -0.34 0.00 0.00 178.44 177.66 1buq s PHE 30 N -4.28 3.67 0.52 1.25 0.40 0.13 -0.72 117.98 118.95 1buq s PHE 30 Ca -0.04 1.05 -0.07 0.00 -0.60 0.00 0.00 56.93 57.28 1buq s PHE 30 Cb 0.13 -2.35 0.11 0.00 0.51 0.00 0.00 43.02 41.43 1buq s PHE 30 CO 0.53 0.52 0.25 0.00 0.70 0.00 0.00 175.22 177.22 1buq n ALA 31 N 1.24 -1.53 0.13 5.36 0.00 0.96 -4.79 120.51 121.88 1buq n ALA 31 Ca -0.09 -0.44 0.03 0.00 0.00 0.00 0.00 53.44 52.94 1buq n ALA 31 Cb 0.52 -0.04 0.02 0.00 0.00 0.00 0.00 19.45 19.95 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 -2.28 0.00 -0.70 0.00 3.32 -1.87 -3.34 116.42 111.55 1buq h ASP 32 Ca -0.11 0.00 -0.37 0.00 0.02 0.00 0.00 57.03 56.56 1buq h ASP 32 Cb 0.38 0.00 -0.41 0.00 0.22 0.00 0.00 39.33 39.52 1buq h ASP 32 CO 0.07 0.47 -1.01 0.47 -1.72 0.00 0.00 179.24 177.51 1buq n ASP 33 N -3.17 2.76 -4.68 6.45 9.92 -1.26 0.77 116.55 127.33 1buq n ASP 33 Ca 0.01 -2.75 -0.33 0.00 -0.53 0.00 0.00 54.79 51.19 1buq n ASP 33 Cb 0.73 -0.45 0.14 0.00 -0.64 0.00 0.00 41.12 40.91 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 -0.54 -0.31 -2.58 2.24 0.00 -1.25 -3.66 120.51 114.41 1buq n ALA 34 Ca 0.20 -0.41 -0.32 0.00 0.00 0.00 0.00 53.44 52.91 1buq n ALA 34 Cb 0.84 -2.23 -0.11 0.00 0.00 0.00 0.00 19.45 17.95 1buq n ALA 34 CO 0.00 0.00 0.00 0.95 0.00 0.00 0.00 177.50 178.45 1buq s THR 35 N -2.31 3.53 -0.05 0.00 -4.23 -0.04 -1.95 115.64 110.59 1buq s THR 35 Ca 0.71 -0.87 0.01 0.00 -1.18 0.00 0.00 61.69 60.37 1buq s THR 35 Cb -0.27 -2.54 0.02 0.00 1.34 0.00 0.00 72.50 71.05 1buq s THR 35 CO 0.53 0.36 -0.06 -0.69 -0.54 0.00 0.00 174.62 174.22 1buq s VAL 36 N -1.01 0.67 -0.35 2.29 1.01 -1.22 0.44 120.40 122.23 1buq s VAL 36 Ca 0.17 -0.22 -0.08 0.00 0.00 0.00 0.00 61.98 61.86 1buq s VAL 36 Cb -0.11 -0.66 0.04 0.00 0.00 0.00 0.00 36.38 35.64 1buq s VAL 36 CO 0.08 0.25 0.14 -1.61 0.00 0.00 0.00 175.10 173.96 1buq s GLU 37 N 0.76 2.69 0.00 2.72 2.02 0.56 -2.34 118.70 125.11 1buq s GLU 37 Ca -0.11 -1.14 0.00 0.00 0.02 0.00 0.00 54.97 53.73 1buq s GLU 37 Cb -0.14 -3.54 0.00 0.00 0.10 0.00 0.00 34.13 30.55 1buq s GLU 37 CO 0.01 -0.67 0.00 -3.47 0.02 0.00 0.00 175.26 171.15 1buq n ASP 38 N 4.87 0.00 -3.55 -0.19 2.03 -1.26 -0.83 116.55 117.62 1buq n ASP 38 Ca -0.12 0.00 -0.30 0.00 0.52 0.00 0.00 54.79 54.89 1buq n ASP 38 Cb 0.45 0.00 0.25 0.00 -0.72 0.00 0.00 41.12 41.10 1buq n ASP 38 CO 0.00 0.00 0.00 -0.81 -1.92 0.00 0.00 177.20 174.47 1buq n PRO 39 N -0.04 -3.18 -1.69 -0.67 -0.04 -1.26 -4.27 135.00 123.85 1buq n PRO 39 Ca 0.00 -1.75 -0.43 0.00 -0.04 0.00 0.00 63.50 61.28 1buq n PRO 39 Cb 0.00 -1.65 -0.01 0.00 -0.04 0.00 0.00 33.50 31.81 1buq n PRO 39 CO 0.00 0.00 0.00 0.28 -0.04 0.00 0.00 175.50 175.74 1buq n VAL 40 N -4.89 2.00 -3.83 0.52 0.31 -1.26 -1.25 118.33 109.93 1buq n VAL 40 Ca 0.15 -0.50 -0.30 0.00 -0.01 0.00 0.00 64.34 63.68 1buq n VAL 40 Cb 0.59 -1.51 -0.00 0.00 -0.91 0.00 0.00 33.84 32.01 1buq n VAL 40 CO 0.00 0.00 0.00 0.61 -1.32 0.00 0.00 176.83 176.12 1buq n GLY 41 N 0.82 -0.48 0.00 2.92 0.00 -1.26 -4.92 105.19 102.28 1buq n GLY 41 Ca 0.05 0.13 0.00 0.00 0.00 0.00 0.00 46.02 46.21 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 -2.57 0.00 -4.04 1.61 2.88 -0.38 -5.09 113.62 106.03 1buq n SER 42 Ca 0.04 0.00 -0.32 0.00 -1.33 0.00 0.00 58.87 57.26 1buq n SER 42 Cb 0.52 0.00 -0.15 0.00 -0.75 0.00 0.00 64.21 63.83 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 4.54 1.65 1.30 -1.46 1.03 -1.26 -4.91 118.70 119.60 1buq s GLU 43 Ca 0.00 -1.79 -0.19 0.00 0.03 0.00 0.00 54.97 53.02 1buq s GLU 43 Cb 0.00 -3.21 0.33 0.00 -0.80 0.00 0.00 34.13 30.45 1buq s GLU 43 CO 0.00 -0.90 0.99 -1.25 -1.33 0.00 0.00 175.26 172.77 1buq s PRO 44 N 0.96 -2.02 -0.22 -4.83 0.04 -1.26 -4.68 135.00 123.00 1buq s PRO 44 Ca 0.08 0.28 -0.04 0.00 0.04 0.00 0.00 61.00 61.35 1buq s PRO 44 Cb -0.20 -1.47 0.11 0.00 0.04 0.00 0.00 34.50 32.99 1buq s PRO 44 CO -0.07 -4.31 0.39 0.50 0.04 0.00 0.00 177.00 173.55 1buq s ARG 45 N -4.97 0.33 0.16 4.56 6.06 -0.99 -4.96 118.95 119.14 1buq s ARG 45 Ca 0.69 0.74 0.03 0.00 -2.50 0.00 0.00 55.73 54.68 1buq s ARG 45 Cb -0.16 -0.14 -0.03 0.00 0.06 0.00 0.00 34.95 34.68 1buq s ARG 45 CO 0.59 -0.48 0.29 0.45 -2.50 0.00 0.00 175.30 173.66 1buq s SER 46 N 2.57 6.34 0.00 -2.12 0.15 -1.26 -3.41 113.70 115.96 1buq s SER 46 Ca 0.07 0.17 0.00 0.00 0.70 0.00 0.00 55.95 56.88 1buq s SER 46 Cb -0.14 -1.91 0.00 0.00 -1.71 0.00 0.00 66.02 62.26 1buq s SER 46 CO -0.14 0.04 0.00 0.61 1.20 0.00 0.00 173.24 174.94 1buq n GLY 47 N -0.64 2.72 0.26 9.45 0.00 -0.82 -4.37 105.19 111.78 1buq n GLY 47 Ca -0.07 -1.86 -0.13 0.00 0.00 0.00 0.00 46.02 43.96 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 0.45 0.00 2.61 2.02 0.05 0.78 112.91 118.82 1buq h THR 48 Ca 0.00 -0.51 0.00 0.00 0.77 0.00 0.00 66.41 66.67 1buq h THR 48 Cb 0.00 0.65 0.00 0.00 -1.74 0.00 0.00 68.15 67.06 1buq h THR 48 CO 0.00 0.07 0.10 0.00 0.37 0.00 0.00 175.52 176.06 1buq h ALA 49 N -0.57 1.09 0.00 6.16 0.00 -1.90 -0.95 119.26 123.10 1buq h ALA 49 Ca -0.06 0.00 -0.12 0.00 0.00 0.00 0.00 54.91 54.74 1buq h ALA 49 Cb 0.57 0.00 -0.02 0.00 0.00 0.00 0.00 17.79 18.34 1buq h ALA 49 CO 0.10 -0.09 -0.86 0.00 0.00 0.00 0.00 179.25 178.39 1buq h ALA 50 N 1.79 0.13 -1.00 0.00 0.00 -1.64 -2.48 119.26 116.06 1buq h ALA 50 Ca 0.00 -0.85 0.18 0.00 0.00 0.00 0.00 54.91 54.25 1buq h ALA 50 Cb 0.20 0.60 -0.10 0.00 0.00 0.00 0.00 17.79 18.48 1buq h ALA 50 CO 0.00 0.58 0.62 0.82 0.00 0.00 0.00 179.25 181.27 1buq h ILE 51 N -1.00 0.73 0.15 0.00 1.08 0.98 0.26 117.51 119.72 1buq h ILE 51 Ca -0.17 -0.27 -0.01 0.00 -0.39 0.00 0.00 64.86 64.02 1buq h ILE 51 Cb 0.90 -0.12 0.00 0.00 -3.07 0.00 0.00 36.82 34.53 1buq h ILE 51 CO -0.11 0.14 -0.07 -0.09 -0.69 0.00 0.00 178.15 177.33 1buq h ARG 52 N 0.78 -0.20 -0.84 2.37 2.43 -1.35 0.42 114.38 117.99 1buq h ARG 52 Ca 0.57 0.01 0.24 0.00 -0.81 0.00 0.00 59.98 60.00 1buq h ARG 52 Cb 0.86 0.05 -0.03 0.00 -0.42 0.00 0.00 29.97 30.43 1buq h ARG 52 CO -0.37 0.20 0.73 0.93 -1.51 0.00 0.00 179.97 179.96 1buq h GLU 53 N -0.92 0.00 0.00 0.20 5.08 -0.90 1.82 114.58 119.85 1buq h GLU 53 Ca -0.02 0.00 0.00 0.00 -1.00 0.00 0.00 59.36 58.34 1buq h GLU 53 Cb 0.49 0.00 0.00 0.00 0.50 0.00 0.00 28.75 29.74 1buq h GLU 53 CO 0.03 0.00 0.00 0.34 -1.00 0.00 0.00 179.01 178.38 1buq n PHE 54 N -3.88 0.00 -0.34 4.33 7.35 0.86 -3.00 117.46 122.77 1buq n PHE 54 Ca 0.18 0.00 0.21 0.00 -0.76 0.00 0.00 57.45 57.08 1buq n PHE 54 Cb 1.02 -0.26 0.45 0.00 0.35 0.00 0.00 39.48 41.04 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 0.90 -0.02 -5.13 3.04 0.11 0.50 116.94 116.34 1buq h PHE 55 Ca 0.00 0.03 0.02 0.00 3.98 0.00 0.00 57.97 62.00 1buq h PHE 55 Cb 0.00 -0.25 -0.02 0.00 2.56 0.00 0.00 35.95 38.24 1buq h PHE 55 CO 0.00 -0.01 -0.07 0.00 -2.02 0.00 0.00 178.31 176.21 1buq h ALA 56 N 1.73 -0.05 -0.83 2.41 0.00 0.27 0.04 119.26 122.83 1buq h ALA 56 Ca 0.67 0.02 0.11 0.00 0.00 0.00 0.00 54.91 55.71 1buq h ALA 56 Cb 1.47 0.13 -0.08 0.00 0.00 0.00 0.00 17.79 19.31 1buq h ALA 56 CO -0.47 -0.56 0.45 -0.97 0.00 0.00 0.00 179.25 177.70 1buq h ASN 57 N -0.11 0.61 -0.19 0.00 -0.73 0.04 0.60 115.58 115.79 1buq h ASN 57 Ca 0.04 0.07 0.01 0.00 1.87 0.00 0.00 56.30 58.29 1buq h ASN 57 Cb 0.16 -0.04 -0.01 0.00 0.27 0.00 0.00 38.32 38.70 1buq h ASN 57 CO -0.09 0.31 0.13 -1.28 -0.37 0.00 0.00 177.43 176.13 1buq h SER 58 N 0.71 0.18 0.87 1.15 0.87 0.13 0.34 113.55 117.80 1buq h SER 58 Ca 0.42 -0.00 -0.00 0.00 -1.23 0.00 0.00 61.79 60.97 1buq h SER 58 Cb 0.48 -0.04 -0.00 0.00 -0.44 0.00 0.00 62.40 62.39 1buq h SER 58 CO -0.29 0.13 -0.01 0.25 -0.53 0.00 0.00 176.83 176.37 1buq h LEU 59 N 0.21 0.00 0.00 2.23 5.85 0.20 -1.76 115.31 122.04 1buq h LEU 59 Ca 0.08 0.00 0.00 0.00 0.84 0.00 0.00 57.88 58.80 1buq h LEU 59 Cb 0.05 0.00 0.00 0.00 0.37 0.00 0.00 40.66 41.08 1buq h LEU 59 CO -0.01 0.01 0.00 0.29 -0.34 0.00 0.00 178.44 178.39 1buq n LYS 60 N -3.11 0.14 -2.99 1.25 5.02 0.12 -4.50 118.16 114.10 1buq n LYS 60 Ca 0.00 0.19 -0.42 0.00 -2.02 0.00 0.00 58.31 56.06 1buq n LYS 60 Cb 0.28 -1.50 -0.05 0.00 -0.02 0.00 0.00 35.03 33.73 1buq n LYS 60 CO 0.00 0.00 0.00 -1.17 -0.52 0.00 0.00 177.40 175.71 1buq s LEU 61 N -2.63 4.19 -1.17 -0.35 1.98 -0.66 -4.97 118.68 115.07 1buq s LEU 61 Ca 0.10 0.18 -0.22 0.00 -2.89 0.00 0.00 54.13 51.31 1buq s LEU 61 Cb 0.08 -2.97 -0.03 0.00 0.66 0.00 0.00 46.19 43.93 1buq s LEU 61 CO 0.18 -0.76 1.85 -2.16 -1.89 0.00 0.00 176.35 173.57 1buq s PRO 62 N 3.09 3.00 0.12 0.98 0.04 -1.26 -4.90 135.00 136.06 1buq s PRO 62 Ca 0.30 -1.29 -0.01 0.00 0.04 0.00 0.00 61.00 60.04 1buq s PRO 62 Cb -0.13 -5.31 -0.04 0.00 0.04 0.00 0.00 34.50 29.06 1buq s PRO 62 CO 0.18 -3.30 0.05 -0.51 0.04 0.00 0.00 177.00 173.47 1buq s LEU 63 N 8.56 1.85 -0.11 -3.56 1.02 -1.26 -4.39 118.68 120.79 1buq s LEU 63 Ca 0.63 -1.17 -0.20 0.00 0.02 0.00 0.00 54.13 53.41 1buq s LEU 63 Cb -0.00 0.30 -0.04 0.00 0.02 0.00 0.00 46.19 46.47 1buq s LEU 63 CO 0.08 -0.71 0.57 0.00 0.02 0.00 0.00 176.35 176.30 1buq s ALA 64 N -4.03 3.43 -0.31 4.21 0.00 0.51 -4.78 121.76 120.80 1buq s ALA 64 Ca 0.22 -0.09 -0.11 0.00 0.00 0.00 0.00 51.96 51.98 1buq s ALA 64 Cb 0.07 -2.78 -0.03 0.00 0.00 0.00 0.00 23.12 20.39 1buq s ALA 64 CO 0.00 -0.09 0.19 0.08 0.00 0.00 0.00 175.76 175.94 1buq s VAL 65 N 0.80 5.04 -0.18 0.00 1.01 -1.26 -2.14 120.40 123.66 1buq s VAL 65 Ca 0.30 -0.14 -0.05 0.00 0.00 0.00 0.00 61.98 62.09 1buq s VAL 65 Cb -0.16 -3.50 0.07 0.00 0.00 0.00 0.00 36.38 32.78 1buq s VAL 65 CO 0.13 0.12 0.10 -0.70 0.00 0.00 0.00 175.10 174.75 1buq s GLU 66 N 1.70 0.08 0.95 2.72 -6.30 -1.20 -4.37 118.70 112.27 1buq s GLU 66 Ca 0.06 -0.13 -0.12 0.00 -2.50 0.00 0.00 54.97 52.28 1buq s GLU 66 Cb -0.17 -1.74 0.15 0.00 0.00 0.00 0.00 34.13 32.37 1buq s GLU 66 CO 0.09 -0.71 0.27 1.28 0.02 0.00 0.00 175.26 176.21 1buq n LEU 67 N 5.28 -1.41 -2.41 2.70 4.77 -1.26 -3.04 117.00 121.63 1buq n LEU 67 Ca -0.07 -0.35 -0.18 0.00 -0.03 0.00 0.00 56.01 55.39 1buq n LEU 67 Cb 0.48 -0.73 0.02 0.00 -2.33 0.00 0.00 43.42 40.86 1buq n LEU 67 CO 0.09 -3.11 0.10 0.35 -1.33 0.00 0.00 177.39 173.49 1buq n THR 68 N -4.23 2.00 0.00 -5.08 -2.24 -1.25 -4.68 114.28 98.81 1buq n THR 68 Ca 0.05 -4.01 0.00 0.00 -2.27 0.00 0.00 64.05 57.83 1buq n THR 68 Cb 0.31 -0.43 0.00 0.00 -2.10 0.00 0.00 70.33 68.10 1buq n THR 68 CO 0.00 0.00 0.00 0.00 -0.57 0.00 0.00 175.07 174.50 1buq n GLN 69 N -0.52 0.00 -1.81 -0.78 10.64 -1.26 -4.74 117.38 118.90 1buq n GLN 69 Ca 0.30 0.00 -0.42 0.00 -1.83 0.00 0.00 57.00 55.05 1buq n GLN 69 Cb 0.82 0.00 -0.03 0.00 -0.86 0.00 0.00 30.24 30.17 1buq n GLN 69 CO 0.00 0.00 0.00 -2.00 -1.83 0.00 0.00 177.06 173.23 1buq s GLU 70 N 0.00 3.98 0.04 2.61 2.12 -1.26 -4.97 118.70 121.22 1buq s GLU 70 Ca 0.00 2.30 0.05 0.00 0.36 0.00 0.00 54.97 57.68 1buq s GLU 70 Cb 0.00 -4.12 -0.02 0.00 0.26 0.00 0.00 34.13 30.25 1buq s GLU 70 CO 0.00 -1.11 -0.13 0.08 -0.54 0.00 0.00 175.26 173.56 1buq s VAL 71 N 4.91 1.06 -0.10 3.70 1.01 -1.26 -4.35 120.40 125.36 1buq s VAL 71 Ca 0.84 -1.00 0.03 0.00 0.00 0.00 0.00 61.98 61.85 1buq s VAL 71 Cb -0.37 -0.97 -0.01 0.00 0.00 0.00 0.00 36.38 35.04 1buq s VAL 71 CO 0.36 -0.02 -0.21 -0.60 0.00 0.00 0.00 175.10 174.63 1buq s ARG 72 N -1.16 3.09 -0.16 2.72 6.06 0.37 -4.99 118.95 124.89 1buq s ARG 72 Ca 0.01 -0.82 -0.05 0.00 -2.50 0.00 0.00 55.73 52.37 1buq s ARG 72 Cb -0.08 -2.39 0.08 0.00 0.06 0.00 0.00 34.95 32.62 1buq s ARG 72 CO 0.01 0.22 0.28 0.00 -2.50 0.00 0.00 175.30 173.31 1buq s ALA 73 N 0.28 -0.61 0.11 6.12 0.00 -1.26 0.20 121.76 126.60 1buq s ALA 73 Ca -0.15 0.87 0.02 0.00 0.00 0.00 0.00 51.96 52.70 1buq s ALA 73 Cb -0.17 -1.15 -0.04 0.00 0.00 0.00 0.00 23.12 21.75 1buq s ALA 73 CO 0.07 -0.80 -0.05 0.14 0.00 0.00 0.00 175.76 175.12 1buq s VAL 74 N 2.43 0.68 0.00 0.00 -7.23 -1.18 -4.81 120.40 110.30 1buq s VAL 74 Ca 0.03 -1.94 0.00 0.00 -1.81 0.00 0.00 61.98 58.26 1buq s VAL 74 Cb -0.13 -1.75 0.00 0.00 0.56 0.00 0.00 36.38 35.06 1buq s VAL 74 CO -0.10 -0.81 0.00 0.00 -0.31 0.00 0.00 175.10 173.88 1buq n ALA 75 N -0.07 0.00 0.59 1.32 0.00 -1.26 -0.81 120.51 120.29 1buq n ALA 75 Ca -0.11 0.00 0.06 0.00 0.00 0.00 0.00 53.44 53.38 1buq n ALA 75 Cb 0.61 0.00 0.18 0.00 0.00 0.00 0.00 19.45 20.24 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 -2.63 2.39 -0.30 0.00 3.02 -1.26 -4.88 115.26 111.60 1buq n ASN 76 Ca 0.00 -2.11 0.00 0.00 -0.03 0.00 0.00 54.58 52.44 1buq n ASN 76 Cb 0.00 -0.34 0.00 0.00 -0.61 0.00 0.00 39.78 38.83 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 0.57 3.47 -3.61 3.52 1.02 0.01 0.25 120.64 125.87 1buq n GLU 77 Ca 0.13 0.00 -0.00 0.00 -0.02 0.00 0.00 57.16 57.27 1buq n GLU 77 Cb 0.42 0.00 -0.01 0.00 -0.02 0.00 0.00 31.44 31.83 1buq n GLU 77 CO 0.00 0.00 0.00 0.00 1.18 0.00 0.00 177.13 178.31 1buq s ALA 78 N -2.00 -2.31 -0.17 0.62 0.00 -0.24 -3.11 121.76 114.55 1buq s ALA 78 Ca 0.00 1.52 -0.10 0.00 0.00 0.00 0.00 51.96 53.38 1buq s ALA 78 Cb 0.00 -0.14 0.06 0.00 0.00 0.00 0.00 23.12 23.04 1buq s ALA 78 CO 0.00 -0.75 0.42 0.00 0.00 0.00 0.00 175.76 175.43 1buq s ALA 79 N -2.07 -1.06 0.31 0.00 0.00 0.55 0.22 121.76 119.70 1buq s ALA 79 Ca 0.13 1.49 -0.08 0.00 0.00 0.00 0.00 51.96 53.49 1buq s ALA 79 Cb 0.02 -0.90 0.01 0.00 0.00 0.00 0.00 23.12 22.25 1buq s ALA 79 CO -0.04 -0.26 0.51 -0.59 0.00 0.00 0.00 175.76 175.39 1buq s PHE 80 N 1.21 0.65 0.31 0.00 -0.71 0.14 0.14 117.98 119.72 1buq s PHE 80 Ca -0.08 -0.99 0.00 0.00 -1.04 0.00 0.00 56.93 54.82 1buq s PHE 80 Cb -0.07 0.15 -0.02 0.00 -1.21 0.00 0.00 43.02 41.87 1buq s PHE 80 CO -0.11 -1.13 0.36 0.00 -1.34 0.00 0.00 175.22 173.00 1buq s ALA 81 N -3.36 1.13 0.00 1.99 0.00 -1.26 0.22 121.76 120.48 1buq s ALA 81 Ca 0.25 -1.69 0.00 0.00 0.00 0.00 0.00 51.96 50.52 1buq s ALA 81 Cb -0.01 1.30 0.00 0.00 0.00 0.00 0.00 23.12 24.40 1buq s ALA 81 CO 0.14 -0.72 0.00 1.97 0.00 0.00 0.00 175.76 177.15 1buq n PHE 82 N -0.53 -0.67 -4.12 0.00 1.16 -1.17 -3.80 117.46 108.33 1buq n PHE 82 Ca 0.03 0.00 -0.15 0.00 -1.87 0.00 0.00 57.45 55.46 1buq n PHE 82 Cb 0.62 0.00 -0.12 0.00 -1.61 0.00 0.00 39.48 38.37 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 -2.75 0.64 -0.16 1.97 -4.23 -1.17 -3.82 115.64 106.13 1buq s THR 83 Ca 0.00 -0.95 0.01 0.00 -1.18 0.00 0.00 61.69 59.57 1buq s THR 83 Cb 0.00 -0.66 0.00 0.00 1.34 0.00 0.00 72.50 73.19 1buq s THR 83 CO 0.00 -0.24 -0.17 -0.69 -0.54 0.00 0.00 174.62 172.98 1buq s VAL 84 N -1.09 2.47 -0.18 2.29 1.01 0.13 -3.24 120.40 121.78 1buq s VAL 84 Ca -0.06 -0.83 0.00 0.00 0.00 0.00 0.00 61.98 61.09 1buq s VAL 84 Cb -0.08 -2.03 0.01 0.00 0.00 0.00 0.00 36.38 34.27 1buq s VAL 84 CO 0.01 0.52 -0.17 -0.94 0.00 0.00 0.00 175.10 174.52 1buq s SER 85 N 0.91 3.39 0.13 3.32 1.04 -0.91 -0.09 113.70 121.50 1buq s SER 85 Ca -0.04 -0.58 -0.00 0.00 0.48 0.00 0.00 55.95 55.81 1buq s SER 85 Cb -0.15 -1.53 0.00 0.00 0.10 0.00 0.00 66.02 64.44 1buq s SER 85 CO -0.02 0.01 0.16 2.22 0.98 0.00 0.00 173.24 176.59 1buq n PHE 86 N 4.57 -0.71 -4.57 5.02 -1.74 -1.19 0.19 117.46 119.03 1buq n PHE 86 Ca -0.20 -0.89 -0.26 0.00 -0.56 0.00 0.00 57.45 55.54 1buq n PHE 86 Cb 0.50 0.18 -0.11 0.00 1.52 0.00 0.00 39.48 41.58 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 -2.33 1.87 0.00 3.97 2.12 -1.26 -3.74 118.70 119.33 1buq s GLU 87 Ca 0.11 -2.04 0.00 0.00 0.36 0.00 0.00 54.97 53.40 1buq s GLU 87 Cb -0.00 -1.48 0.00 0.00 0.26 0.00 0.00 34.13 32.91 1buq s GLU 87 CO 0.08 -0.06 0.00 1.19 -0.54 0.00 0.00 175.26 175.94 1buq n PHE 88 N -0.88 0.00 -3.45 5.30 3.01 -0.27 -4.72 117.46 116.44 1buq n PHE 88 Ca -0.04 0.00 -0.43 0.00 1.01 0.00 0.00 57.45 57.98 1buq n PHE 88 Cb 0.66 0.00 -0.04 0.00 -0.01 0.00 0.00 39.48 40.09 1buq n PHE 88 CO 0.00 0.00 0.00 1.14 1.01 0.00 0.00 176.76 178.91 1buq s GLN 89 N 1.06 3.34 0.00 -1.08 -2.07 -1.26 -4.40 119.66 115.25 1buq s GLN 89 Ca 0.00 -2.57 0.00 0.00 -1.82 0.00 0.00 55.36 50.97 1buq s GLN 89 Cb 0.00 -4.22 0.00 0.00 -1.09 0.00 0.00 33.01 27.70 1buq s GLN 89 CO 0.00 -1.25 0.00 0.41 -1.32 0.00 0.00 175.29 173.13 1buq n GLY 90 N 3.68 2.77 3.28 2.60 0.00 -1.26 -5.03 105.19 111.23 1buq n GLY 90 Ca 0.13 0.00 -0.10 0.00 0.00 0.00 0.00 46.02 46.05 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 -0.89 1.15 0.03 1.61 0.52 -1.26 -5.04 118.95 115.07 1buq s ARG 91 Ca 0.00 -1.38 0.05 0.00 -0.52 0.00 0.00 55.73 53.88 1buq s ARG 91 Cb 0.00 0.32 -0.03 0.00 0.52 0.00 0.00 34.95 35.76 1buq s ARG 91 CO 0.00 -0.39 -0.12 0.21 0.02 0.00 0.00 175.30 175.02 1buq s LYS 92 N -4.05 2.31 0.01 3.54 2.36 -1.26 -1.11 119.74 121.54 1buq s LYS 92 Ca 0.26 -0.86 0.00 0.00 -2.55 0.00 0.00 55.97 52.82 1buq s LYS 92 Cb 0.05 -2.35 -0.01 0.00 -1.05 0.00 0.00 37.83 34.47 1buq s LYS 92 CO 0.05 0.57 -0.02 0.95 1.55 0.00 0.00 175.35 178.45 1buq s THR 93 N -0.98 0.12 0.49 3.43 -4.23 -1.25 -2.83 115.64 110.39 1buq s THR 93 Ca 0.16 -0.29 0.02 0.00 -1.18 0.00 0.00 61.69 60.40 1buq s THR 93 Cb -0.11 -0.15 -0.01 0.00 1.34 0.00 0.00 72.50 73.57 1buq s THR 93 CO 0.07 -0.11 0.05 -0.69 -0.54 0.00 0.00 174.62 173.40 1buq s VAL 94 N -0.42 0.88 -0.07 2.29 1.01 -1.25 -3.19 120.40 119.66 1buq s VAL 94 Ca -0.04 -2.00 -0.09 0.00 0.00 0.00 0.00 61.98 59.85 1buq s VAL 94 Cb -0.03 -2.16 0.02 0.00 0.00 0.00 0.00 36.38 34.21 1buq s VAL 94 CO -0.00 0.00 0.24 -0.69 0.00 0.00 0.00 175.10 174.65 1buq s VAL 95 N -3.00 0.02 -0.47 2.92 1.01 0.87 -1.28 120.40 120.47 1buq s VAL 95 Ca 0.10 -0.14 0.07 0.00 0.00 0.00 0.00 61.98 62.01 1buq s VAL 95 Cb 0.01 -0.38 0.23 0.00 0.00 0.00 0.00 36.38 36.24 1buq s VAL 95 CO 0.06 -0.07 0.54 0.00 0.00 0.00 0.00 175.10 175.63 1buq n ALA 96 N 2.59 2.94 -2.62 5.51 0.00 0.70 0.17 120.51 129.80 1buq n ALA 96 Ca -0.15 -3.75 -0.13 0.00 0.00 0.00 0.00 53.44 49.42 1buq n ALA 96 Cb 0.58 -0.84 0.06 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 1.53 0.38 -4.18 0.00 -0.04 -1.24 -4.61 135.00 126.84 1buq n PRO 97 Ca 0.24 -1.57 -0.11 0.00 -0.04 0.00 0.00 63.50 62.02 1buq n PRO 97 Cb 0.48 -0.30 -0.10 0.00 -0.04 0.00 0.00 33.50 33.54 1buq n PRO 97 CO 0.00 0.00 0.00 0.42 -0.04 0.00 0.00 175.50 175.88 1buq s ILE 98 N -1.42 0.40 0.10 0.52 1.09 -0.32 -3.02 121.20 118.55 1buq s ILE 98 Ca 0.36 -1.93 0.04 0.00 -1.10 0.00 0.00 60.65 58.02 1buq s ILE 98 Cb -0.02 -1.98 -0.04 0.00 -1.06 0.00 0.00 42.46 39.36 1buq s ILE 98 CO 0.23 -0.57 -0.10 -0.62 -0.10 0.00 0.00 174.94 173.78 1buq s ASP 99 N -3.08 1.48 0.38 3.58 -1.08 0.60 -1.42 116.67 117.13 1buq s ASP 99 Ca 0.21 -0.86 0.08 0.00 -0.52 0.00 0.00 52.55 51.46 1buq s ASP 99 Cb 0.07 0.01 -0.04 0.00 -1.46 0.00 0.00 42.92 41.50 1buq s ASP 99 CO 0.01 -0.29 0.19 -2.28 0.52 0.00 0.00 175.17 173.32 1buq s HIS 100 N -2.65 2.67 0.04 -5.34 5.65 0.33 0.25 115.29 116.23 1buq s HIS 100 Ca 0.08 -0.48 0.00 0.00 0.25 0.00 0.00 55.06 54.90 1buq s HIS 100 Cb -0.01 -1.85 -0.03 0.00 -1.18 0.00 0.00 32.58 29.50 1buq s HIS 100 CO -0.00 0.21 -0.04 -0.06 -0.65 0.00 0.00 174.74 174.19 1buq s PHE 101 N -2.50 0.45 -0.30 3.88 0.08 0.60 -3.47 117.98 116.71 1buq s PHE 101 Ca 0.41 -0.72 -0.02 0.00 0.12 0.00 0.00 56.93 56.71 1buq s PHE 101 Cb 0.00 -0.31 0.12 0.00 -0.57 0.00 0.00 43.02 42.26 1buq s PHE 101 CO 0.23 -0.23 0.21 0.50 -0.10 0.00 0.00 175.22 175.84 1buq s ARG 102 N -2.43 0.29 0.42 0.44 6.06 0.55 -1.08 118.95 123.19 1buq s ARG 102 Ca -0.06 -0.45 -0.03 0.00 -2.50 0.00 0.00 55.73 52.69 1buq s ARG 102 Cb -0.03 -0.95 -0.04 0.00 0.06 0.00 0.00 34.95 33.99 1buq s ARG 102 CO -0.04 -1.05 0.69 -0.06 -2.50 0.00 0.00 175.30 172.34 1buq s PHE 103 N 2.10 3.54 -2.40 5.12 0.40 0.68 -1.22 117.98 126.20 1buq s PHE 103 Ca 0.10 0.64 0.22 0.00 -0.60 0.00 0.00 56.93 57.29 1buq s PHE 103 Cb -0.16 -2.14 0.37 0.00 0.51 0.00 0.00 43.02 41.60 1buq s PHE 103 CO -0.31 -0.11 1.35 0.27 0.70 0.00 0.00 175.22 177.12 1buq n ASN 104 N -2.02 3.32 0.00 1.36 2.04 -1.26 -4.46 115.26 114.24 1buq n ASN 104 Ca -0.02 -1.97 0.00 0.00 -0.44 0.00 0.00 54.58 52.16 1buq n ASN 104 Cb 0.55 -0.21 0.00 0.00 -2.53 0.00 0.00 39.78 37.60 1buq n ASN 104 CO 0.00 0.00 0.00 0.61 -0.44 0.00 0.00 177.26 177.43 1buq n GLY 105 N 1.39 -1.41 0.00 4.83 0.00 -1.26 -5.04 105.19 103.70 1buq n GLY 105 Ca 0.18 0.50 0.00 0.00 0.00 0.00 0.00 46.02 46.69 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 0.09 4.61 0.00 -1.26 -4.82 120.51 119.13 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 -1.83 0.00 0.00 0.00 -1.26 -5.05 105.19 97.05 1buq n GLY 107 Ca 0.00 0.44 0.00 0.00 0.00 0.00 0.00 46.02 46.46 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 -2.83 2.45 -4.12 1.61 2.85 -1.26 -4.99 118.16 111.87 1buq n LYS 108 Ca 0.00 0.00 -0.23 0.00 -1.05 0.00 0.00 58.31 57.03 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 -0.15 4.39 0.00 0.58 1.01 0.10 -4.44 120.40 121.88 1buq s VAL 109 Ca 0.00 -1.32 0.00 0.00 0.00 0.00 0.00 61.98 60.66 1buq s VAL 109 Cb 0.00 -3.32 0.00 0.00 0.00 0.00 0.00 36.38 33.06 1buq s VAL 109 CO 0.00 -0.26 0.00 0.52 0.00 0.00 0.00 175.10 175.36 1buq n VAL 110 N -0.86 0.00 -4.09 2.92 0.31 -0.35 -0.03 118.33 116.22 1buq n VAL 110 Ca -0.08 0.00 -0.22 0.00 -0.01 0.00 0.00 64.34 64.03 1buq n VAL 110 Cb 0.57 -0.47 -0.05 0.00 -0.91 0.00 0.00 33.84 32.98 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 -1.73 5.13 -0.09 4.52 0.01 -0.54 -0.86 113.70 120.15 1buq s SER 111 Ca 0.00 -0.47 -0.30 0.00 1.31 0.00 0.00 55.95 56.49 1buq s SER 111 Cb 0.00 -1.09 0.07 0.00 0.21 0.00 0.00 66.02 65.21 1buq s SER 111 CO 0.00 -0.13 0.69 -0.32 0.41 0.00 0.00 173.24 173.89 1buq s MET 112 N -3.84 1.02 0.10 12.44 1.75 0.17 -0.33 119.30 130.61 1buq s MET 112 Ca 0.35 0.39 0.03 0.00 -1.25 0.00 0.00 55.69 55.21 1buq s MET 112 Cb -0.06 0.48 -0.04 0.00 2.84 0.00 0.00 34.83 38.05 1buq s MET 112 CO 0.24 -0.29 -0.08 -0.98 -0.65 0.00 0.00 175.02 173.26 1buq s ARG 113 N -0.92 0.87 0.01 4.11 1.70 -1.23 -0.33 118.95 123.16 1buq s ARG 113 Ca -0.09 -1.29 0.06 0.00 -0.47 0.00 0.00 55.73 53.94 1buq s ARG 113 Cb -0.01 -0.37 -0.02 0.00 -0.57 0.00 0.00 34.95 33.98 1buq s ARG 113 CO 0.08 0.03 -0.19 0.00 -1.08 0.00 0.00 175.30 174.14 1buq s ALA 114 N -3.17 1.57 0.05 7.88 0.00 -0.01 0.12 121.76 128.20 1buq s ALA 114 Ca 0.10 -0.87 0.05 0.00 0.00 0.00 0.00 51.96 51.25 1buq s ALA 114 Cb 0.02 -0.36 -0.02 0.00 0.00 0.00 0.00 23.12 22.75 1buq s ALA 114 CO -0.02 0.37 -0.15 -1.17 0.00 0.00 0.00 175.76 174.78 1buq s LEU 115 N -0.68 2.20 0.00 0.00 0.20 -0.51 -4.23 118.68 115.66 1buq s LEU 115 Ca 0.07 -0.51 0.00 0.00 0.69 0.00 0.00 54.13 54.38 1buq s LEU 115 Cb -0.08 -0.65 0.00 0.00 -0.43 0.00 0.00 46.19 45.03 1buq s LEU 115 CO 0.00 0.03 0.00 2.22 -0.29 0.00 0.00 176.35 178.31 1buq n PHE 116 N 1.73 0.00 0.00 5.38 -1.74 -1.26 -1.18 117.46 120.39 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 -0.11 0.00 4.97 0.00 -1.26 -4.89 105.19 103.89 1buq n GLY 117 Ca 0.00 -1.21 0.06 0.00 0.00 0.00 0.00 46.02 44.88 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 -0.83 0.10 0.01 1.61 2.13 -1.26 -1.67 120.64 120.73 1buq n GLU 118 Ca 0.00 0.22 -0.04 0.00 0.66 0.00 0.00 57.16 58.00 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 -0.22 -0.41 0.00 0.00 177.13 176.50 1buq h LYS 119 N 0.00 0.00 -0.34 5.31 3.64 -1.99 -3.29 116.57 119.91 1buq h LYS 119 Ca 0.00 0.00 0.00 0.00 -1.27 0.00 0.00 60.65 59.38 1buq h LYS 119 Cb 0.17 0.00 0.00 0.00 -0.41 0.00 0.00 32.23 31.99 1buq h LYS 119 CO 0.00 0.40 0.00 0.09 -2.27 0.00 0.00 179.45 177.67 1buq n ASN 120 N -2.98 1.82 -0.59 4.20 5.03 -0.67 -4.86 115.26 117.22 1buq n ASN 120 Ca -0.12 -1.99 0.00 0.00 0.87 0.00 0.00 54.58 53.34 1buq n ASN 120 Cb 0.92 -0.22 0.00 0.00 -1.02 0.00 0.00 39.78 39.46 1buq n ASN 120 CO 0.00 0.00 0.00 -0.38 -1.83 0.00 0.00 177.26 175.05 1buq n ILE 121 N 0.49 0.00 -3.97 2.41 2.08 -1.19 0.25 119.36 119.43 1buq n ILE 121 Ca 0.12 0.00 -0.09 0.00 0.56 0.00 0.00 62.75 63.33 1buq n ILE 121 Cb 0.29 -1.16 -0.05 0.00 -0.75 0.00 0.00 39.64 37.96 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 1.63 0.34 0.19 1.39 2.46 -0.40 -4.48 115.29 116.41 1buq s HIS 122 Ca 0.00 -0.70 -0.06 0.00 0.47 0.00 0.00 55.06 54.77 1buq s HIS 122 Cb 0.00 0.16 -0.02 0.00 -0.13 0.00 0.00 32.58 32.58 1buq s HIS 122 CO 0.00 -0.94 0.24 0.00 -2.47 0.00 0.00 174.74 171.57 1buq s ALA 123 N -4.00 0.47 0.37 1.58 0.00 -1.26 -3.78 121.76 115.14 1buq s ALA 123 Ca 0.21 -1.25 -0.16 0.00 0.00 0.00 0.00 51.96 50.77 1buq s ALA 123 Cb 0.00 1.08 0.05 0.00 0.00 0.00 0.00 23.12 24.25 1buq s ALA 123 CO 0.07 -0.65 0.77 0.20 0.00 0.00 0.00 175.76 176.15 1buq s GLY 124 N -3.05 0.36 0.00 0.00 0.00 -1.13 -4.87 107.32 98.62 1buq s GLY 124 Ca 0.27 -0.73 0.00 0.00 0.00 0.00 0.00 44.72 44.26 1buq s GLY 124 CO 0.06 -0.31 0.00 0.00 0.00 0.00 0.00 173.10 172.85