#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1buw s HIS 2 N 0.00 3.05 -0.06 3.52 2.46 -1.26 -4.65 115.29 118.34 1buw s HIS 2 Ca 0.00 -1.41 -0.00 0.00 0.47 0.00 0.00 55.06 54.11 1buw s HIS 2 Cb 0.00 -2.08 -0.03 0.00 -0.13 0.00 0.00 32.58 30.34 1buw s HIS 2 CO 0.00 -0.69 -0.02 -0.51 -2.47 0.00 0.00 174.74 171.05 1buw s LEU 3 N 1.36 3.45 0.81 8.88 1.43 -1.26 -5.11 118.68 128.24 1buw s LEU 3 Ca 0.01 0.06 -0.11 0.00 -1.03 0.00 0.00 54.13 53.07 1buw s LEU 3 Cb -0.16 -1.83 0.08 0.00 0.03 0.00 0.00 46.19 44.31 1buw s LEU 3 CO -0.04 0.35 1.09 0.42 0.23 0.00 0.00 176.35 178.40 1buw s THR 4 N -0.91 3.13 0.28 5.49 -4.23 -1.26 -4.69 115.64 113.44 1buw s THR 4 Ca 0.14 0.37 0.02 0.00 -1.18 0.00 0.00 61.69 61.04 1buw s THR 4 Cb -0.11 -2.84 0.27 0.00 1.34 0.00 0.00 72.50 71.15 1buw s THR 4 CO 0.04 -0.48 1.76 1.55 -0.54 0.00 0.00 174.62 176.95 1buw h PRO 5 N -1.26 0.63 -0.56 3.99 0.13 -1.99 0.12 132.00 133.06 1buw h PRO 5 Ca -0.45 -0.04 -0.02 0.00 -0.87 0.00 0.00 66.00 64.62 1buw h PRO 5 Cb 1.25 -0.14 -0.03 0.00 0.13 0.00 0.00 31.00 32.21 1buw h PRO 5 CO 0.52 0.41 0.28 0.93 -0.23 0.00 0.00 178.00 179.92 1buw h GLU 6 N 0.65 0.80 -0.18 0.86 4.39 -2.00 -1.58 114.58 117.51 1buw h GLU 6 Ca 0.51 -0.11 -0.02 0.00 0.34 0.00 0.00 59.36 60.08 1buw h GLU 6 Cb 0.77 -0.15 -0.01 0.00 -0.10 0.00 0.00 28.75 29.27 1buw h GLU 6 CO -0.39 0.64 0.02 0.93 -1.16 0.00 0.00 179.01 179.06 1buw h GLU 7 N 0.75 0.30 -0.61 2.33 5.08 -1.38 -1.85 114.58 119.20 1buw h GLU 7 Ca 0.19 -0.08 0.08 0.00 -1.00 0.00 0.00 59.36 58.55 1buw h GLU 7 Cb 0.09 -0.03 -0.06 0.00 0.50 0.00 0.00 28.75 29.25 1buw h GLU 7 CO -0.03 0.47 0.28 -0.22 -1.00 0.00 0.00 179.01 178.51 1buw h LYS 8 N 0.08 0.49 -0.40 2.33 3.11 -0.58 -0.58 116.57 121.02 1buw h LYS 8 Ca 0.05 -0.03 -0.03 0.00 -2.81 0.00 0.00 60.65 57.84 1buw h LYS 8 Cb 0.32 -0.11 -0.02 0.00 -1.00 0.00 0.00 32.23 31.42 1buw h LYS 8 CO 0.00 0.33 0.15 0.77 -2.81 0.00 0.00 179.45 177.89 1buw h SER 9 N 0.51 0.56 -0.51 4.20 0.02 -1.18 0.07 113.55 117.22 1buw h SER 9 Ca 0.29 -0.18 0.04 0.00 -0.84 0.00 0.00 61.79 61.11 1buw h SER 9 Cb 0.29 -0.15 -0.04 0.00 0.14 0.00 0.00 62.40 62.64 1buw h SER 9 CO -0.24 0.58 0.27 0.00 -1.14 0.00 0.00 176.83 176.30 1buw h ALA 10 N 1.00 0.66 0.12 3.77 0.00 -0.73 0.49 119.26 124.56 1buw h ALA 10 Ca 0.13 0.01 -0.01 0.00 0.00 0.00 0.00 54.91 55.05 1buw h ALA 10 Cb 0.20 -0.09 0.00 0.00 0.00 0.00 0.00 17.79 17.91 1buw h ALA 10 CO -0.01 -0.07 -0.06 0.28 0.00 0.00 0.00 179.25 179.40 1buw h VAL 11 N 0.53 1.06 -0.44 0.00 2.07 -0.94 -2.61 116.25 115.91 1buw h VAL 11 Ca 0.22 -0.81 -0.09 0.00 0.82 0.00 0.00 66.70 66.85 1buw h VAL 11 Cb 0.11 1.56 -0.02 0.00 -1.52 0.00 0.00 31.29 31.42 1buw h VAL 11 CO -0.14 0.19 -0.08 0.71 0.02 0.00 0.00 177.57 178.26 1buw h THR 12 N -0.54 1.25 -0.30 2.57 1.35 -0.88 -0.59 112.91 115.76 1buw h THR 12 Ca -0.02 -1.12 -0.02 0.00 -0.55 0.00 0.00 66.41 64.70 1buw h THR 12 Cb 0.43 1.00 -0.01 0.00 -1.73 0.00 0.00 68.15 67.84 1buw h THR 12 CO 0.03 0.39 0.11 0.00 -0.25 0.00 0.00 175.52 175.79 1buw h ALA 13 N 1.20 0.40 -0.62 6.62 0.00 -0.96 -1.95 119.26 123.94 1buw h ALA 13 Ca 0.13 -0.14 -0.10 0.00 0.00 0.00 0.00 54.91 54.80 1buw h ALA 13 Cb 0.55 -0.12 -0.02 0.00 0.00 0.00 0.00 17.79 18.20 1buw h ALA 13 CO 0.03 0.01 0.00 1.25 0.00 0.00 0.00 179.25 180.55 1buw h LEU 14 N 0.34 1.07 -1.47 0.00 5.85 -1.26 -2.89 115.31 116.94 1buw h LEU 14 Ca 0.10 -0.30 0.06 0.00 0.84 0.00 0.00 57.88 58.58 1buw h LEU 14 Cb 0.21 -0.29 -0.04 0.00 0.37 0.00 0.00 40.66 40.92 1buw h LEU 14 CO -0.01 1.11 0.43 -0.25 -0.34 0.00 0.00 178.44 179.38 1buw h TRP 15 N 0.99 0.66 0.00 1.25 2.91 -0.81 -1.26 115.95 119.70 1buw h TRP 15 Ca 0.18 0.02 -0.01 0.00 1.13 0.00 0.00 58.89 60.20 1buw h TRP 15 Cb 0.56 -0.22 -0.00 0.00 -0.51 0.00 0.00 29.16 28.99 1buw h TRP 15 CO 0.04 0.35 -0.05 0.78 -1.03 0.00 0.00 178.44 178.53 1buw h GLY 16 N 0.65 0.00 -0.91 2.65 0.00 -1.14 -2.36 103.07 101.97 1buw h GLY 16 Ca 0.28 0.00 0.00 0.00 0.00 0.00 0.00 47.33 47.61 1buw h GLY 16 CO -0.09 0.00 0.00 0.28 0.00 0.00 0.00 176.54 176.73 1buw n LYS 17 N -3.42 1.86 -2.84 4.80 4.01 -0.48 -4.93 118.16 117.17 1buw n LYS 17 Ca -0.02 -1.26 -0.41 0.00 -0.51 0.00 0.00 58.31 56.11 1buw n LYS 17 Cb 0.17 -1.47 -0.04 0.00 -0.51 0.00 0.00 35.03 33.19 1buw n LYS 17 CO 0.00 0.00 0.00 0.08 -1.11 0.00 0.00 177.40 176.37 1buw s VAL 18 N -1.99 4.92 -0.77 -0.18 1.01 -0.89 -4.98 120.40 117.52 1buw s VAL 18 Ca 0.35 1.82 -0.26 0.00 0.00 0.00 0.00 61.98 63.89 1buw s VAL 18 Cb 0.21 -4.21 0.00 0.00 0.00 0.00 0.00 36.38 32.38 1buw s VAL 18 CO 0.32 0.17 1.64 0.21 0.00 0.00 0.00 175.10 177.44 1buw s ASN 19 N 0.96 5.71 0.55 3.32 3.84 -1.26 -4.80 114.94 123.26 1buw s ASN 19 Ca 0.46 -0.38 0.30 0.00 0.21 0.00 0.00 52.86 53.45 1buw s ASN 19 Cb -0.19 -2.55 1.47 0.00 -0.55 0.00 0.00 41.25 39.42 1buw s ASN 19 CO 0.23 -2.15 1.89 0.58 -2.79 0.00 0.00 177.10 174.86 1buw h VAL 20 N 6.69 0.50 0.07 -5.21 2.07 -1.94 0.26 116.25 118.69 1buw h VAL 20 Ca -0.12 0.00 -0.25 0.00 0.82 0.00 0.00 66.70 67.15 1buw h VAL 20 Cb 1.07 0.57 -0.01 0.00 -1.52 0.00 0.00 31.29 31.40 1buw h VAL 20 CO 1.27 0.00 -1.16 0.44 0.02 0.00 0.00 177.57 178.14 1buw h ASP 21 N 0.00 0.25 0.00 0.57 3.32 -1.98 -3.42 116.42 115.15 1buw h ASP 21 Ca 0.36 -0.27 -0.21 0.00 0.02 0.00 0.00 57.03 56.93 1buw h ASP 21 Cb 1.56 -0.08 -0.04 0.00 0.22 0.00 0.00 39.33 40.99 1buw h ASP 21 CO -0.00 1.21 -1.81 -0.62 -1.72 0.00 0.00 179.24 176.30 1buw n GLU 22 N -3.45 0.59 -0.27 3.56 -0.58 -0.11 -4.69 120.64 115.69 1buw n GLU 22 Ca -0.05 0.07 0.08 0.00 -0.42 0.00 0.00 57.16 56.84 1buw n GLU 22 Cb 0.99 -1.29 0.32 0.00 -0.57 0.00 0.00 31.44 30.89 1buw n GLU 22 CO 0.00 0.00 0.00 0.28 -0.48 0.00 0.00 177.13 176.93 1buw h VAL 23 N 0.00 0.96 -0.65 2.62 2.07 -1.31 -2.27 116.25 117.66 1buw h VAL 23 Ca -0.32 -0.29 -0.05 0.00 0.82 0.00 0.00 66.70 66.86 1buw h VAL 23 Cb 1.52 0.04 -0.03 0.00 -1.52 0.00 0.00 31.29 31.30 1buw h VAL 23 CO -0.04 0.15 0.22 1.23 0.02 0.00 0.00 177.57 179.15 1buw h GLY 24 N 0.84 1.09 1.62 2.17 0.00 -1.80 -1.58 103.07 105.41 1buw h GLY 24 Ca 0.41 -0.63 -0.13 0.00 0.00 0.00 0.00 47.33 46.98 1buw h GLY 24 CO -0.17 0.59 -0.43 -1.33 0.00 0.00 0.00 176.54 175.20 1buw h GLY 25 N 0.94 0.45 0.95 4.60 0.00 -1.65 -1.45 103.07 106.91 1buw h GLY 25 Ca 0.21 -0.45 -0.10 0.00 0.00 0.00 0.00 47.33 46.99 1buw h GLY 25 CO -0.01 0.41 -0.21 -2.09 0.00 0.00 0.00 176.54 174.64 1buw h GLU 26 N 0.34 0.68 0.24 4.80 4.81 -1.16 -0.46 114.58 123.83 1buw h GLU 26 Ca 0.03 -0.33 -0.01 0.00 -0.13 0.00 0.00 59.36 58.92 1buw h GLU 26 Cb 0.90 -0.00 0.00 0.00 0.63 0.00 0.00 28.75 30.28 1buw h GLU 26 CO 0.08 0.93 -0.12 0.00 -0.73 0.00 0.00 179.01 179.17 1buw h ALA 27 N 0.73 -0.33 -0.47 2.92 0.00 -1.19 -0.65 119.26 120.29 1buw h ALA 27 Ca 0.06 -0.15 0.01 0.00 0.00 0.00 0.00 54.91 54.83 1buw h ALA 27 Cb 0.76 0.13 -0.02 0.00 0.00 0.00 0.00 17.79 18.66 1buw h ALA 27 CO 0.06 -0.57 0.30 1.25 0.00 0.00 0.00 179.25 180.29 1buw h LEU 28 N -0.55 0.52 -0.24 0.00 5.85 -1.31 -0.63 115.31 118.95 1buw h LEU 28 Ca -0.03 -0.01 0.03 0.00 0.84 0.00 0.00 57.88 58.70 1buw h LEU 28 Cb 0.40 -0.13 -0.03 0.00 0.37 0.00 0.00 40.66 41.28 1buw h LEU 28 CO 0.06 0.38 0.07 1.23 -0.34 0.00 0.00 178.44 179.83 1buw h GLY 29 N 0.62 0.29 1.29 3.75 0.00 -1.03 -1.70 103.07 106.29 1buw h GLY 29 Ca 0.17 -0.04 -0.03 0.00 0.00 0.00 0.00 47.33 47.43 1buw h GLY 29 CO -0.04 0.02 0.26 3.21 0.00 0.00 0.00 176.54 179.98 1buw h ARG 30 N 0.17 0.91 -0.33 4.80 3.08 -0.77 -1.17 114.38 121.07 1buw h ARG 30 Ca 0.11 -0.14 0.02 0.00 0.07 0.00 0.00 59.98 60.04 1buw h ARG 30 Cb 0.09 -0.16 -0.03 0.00 0.08 0.00 0.00 29.97 29.95 1buw h ARG 30 CO -0.12 0.73 0.17 1.25 -1.07 0.00 0.00 179.97 180.94 1buw h LEU 31 N 0.90 0.27 -1.39 3.04 5.85 -0.25 0.25 115.31 123.97 1buw h LEU 31 Ca 0.21 0.01 -0.03 0.00 0.84 0.00 0.00 57.88 58.92 1buw h LEU 31 Cb 0.16 -0.04 -0.02 0.00 0.37 0.00 0.00 40.66 41.13 1buw h LEU 31 CO -0.02 0.20 0.09 -0.07 -0.34 0.00 0.00 178.44 178.30 1buw h LEU 32 N 0.36 0.46 0.05 2.25 3.38 -0.97 -0.42 115.31 120.42 1buw h LEU 32 Ca 0.14 -0.06 -0.07 0.00 0.09 0.00 0.00 57.88 57.98 1buw h LEU 32 Cb 0.03 -0.12 0.01 0.00 0.09 0.00 0.00 40.66 40.68 1buw h LEU 32 CO -0.08 0.46 -0.30 0.58 0.09 0.00 0.00 178.44 179.18 1buw h VAL 33 N 0.50 1.68 -0.08 1.22 2.07 -0.67 -3.30 116.25 117.67 1buw h VAL 33 Ca 0.12 -2.38 -0.21 0.00 0.82 0.00 0.00 66.70 65.04 1buw h VAL 33 Cb 0.18 3.28 0.00 0.00 -1.52 0.00 0.00 31.29 33.24 1buw h VAL 33 CO -0.00 0.64 -0.82 0.58 0.02 0.00 0.00 177.57 177.99 1buw h VAL 34 N -0.74 1.33 -2.76 2.57 2.07 -0.50 -3.37 116.25 114.85 1buw h VAL 34 Ca -0.05 -2.14 -0.61 0.00 0.82 0.00 0.00 66.70 64.72 1buw h VAL 34 Cb 1.22 2.14 -0.40 0.00 -1.52 0.00 0.00 31.29 32.73 1buw h VAL 34 CO 0.06 0.66 -0.74 -1.22 0.02 0.00 0.00 177.57 176.34 1buw n TYR 35 N -3.86 1.57 0.33 1.57 4.01 -0.17 -5.00 117.16 115.62 1buw n TYR 35 Ca -0.07 -3.90 0.21 0.00 -0.16 0.00 0.00 57.90 53.98 1buw n TYR 35 Cb 0.76 -0.27 1.15 0.00 -0.31 0.00 0.00 39.34 40.67 1buw n TYR 35 CO 0.00 0.00 0.00 -1.00 -0.46 0.00 0.00 176.86 175.40 1buw h PRO 36 N 5.42 0.00 0.00 -0.72 0.13 -1.74 -1.35 132.00 133.74 1buw h PRO 36 Ca 0.20 0.00 -0.00 0.00 -0.87 0.00 0.00 66.00 65.32 1buw h PRO 36 Cb 0.81 0.00 -0.00 0.00 0.13 0.00 0.00 31.00 31.94 1buw h PRO 36 CO 0.58 0.00 -0.02 0.11 -0.23 0.00 0.00 178.00 178.45 1buw h TRP 37 N 0.00 0.00 0.00 1.56 0.09 -1.92 -1.82 115.95 113.86 1buw h TRP 37 Ca -0.00 0.00 -0.01 0.00 0.09 0.00 0.00 58.89 58.97 1buw h TRP 37 Cb 0.01 0.00 -0.00 0.00 0.08 0.00 0.00 29.16 29.25 1buw h TRP 37 CO 0.00 0.02 -0.06 1.79 0.09 0.00 0.00 178.44 180.27 1buw h THR 38 N 0.00 0.25 -0.11 0.12 1.35 -1.56 -2.56 112.91 110.40 1buw h THR 38 Ca -0.00 -0.45 -0.00 0.00 -0.55 0.00 0.00 66.41 65.40 1buw h THR 38 Cb 0.20 1.36 -0.01 0.00 -1.73 0.00 0.00 68.15 67.97 1buw h THR 38 CO 0.00 0.06 0.06 1.56 -0.25 0.00 0.00 175.52 176.95 1buw h GLN 39 N 0.00 0.14 -0.68 4.72 4.20 -1.53 -2.48 115.11 119.48 1buw h GLN 39 Ca -0.00 -0.01 0.20 0.00 0.06 0.00 0.00 58.65 58.90 1buw h GLN 39 Cb 0.35 -0.03 -0.03 0.00 0.30 0.00 0.00 27.48 28.07 1buw h GLN 39 CO 0.01 0.11 0.59 -0.09 -0.67 0.00 0.00 178.83 178.78 1buw h ARG 40 N 0.15 0.00 0.00 1.46 2.43 -1.65 0.13 114.38 116.90 1buw h ARG 40 Ca 0.04 0.00 0.00 0.00 -0.81 0.00 0.00 59.98 59.21 1buw h ARG 40 Cb 0.01 0.00 0.00 0.00 -0.42 0.00 0.00 29.97 29.56 1buw h ARG 40 CO -0.01 0.00 -0.43 1.19 -1.51 0.00 0.00 179.97 179.22 1buw n PHE 41 N -3.95 0.46 -1.56 2.20 3.72 -0.93 -4.03 117.46 113.36 1buw n PHE 41 Ca 0.14 0.13 0.03 0.00 -0.05 0.00 0.00 57.45 57.70 1buw n PHE 41 Cb 0.84 -0.61 0.21 0.00 -0.94 0.00 0.00 39.48 38.98 1buw n PHE 41 CO 0.00 0.00 0.00 1.19 -0.05 0.00 0.00 176.76 177.90 1buw n PHE 42 N -1.96 0.29 -0.24 1.38 3.72 0.03 -4.79 117.46 115.88 1buw n PHE 42 Ca 0.04 -1.53 0.14 0.00 -0.05 0.00 0.00 57.45 56.06 1buw n PHE 42 Cb 0.41 -0.31 0.43 0.00 -0.94 0.00 0.00 39.48 39.07 1buw n PHE 42 CO 0.00 0.00 0.00 0.93 -0.05 0.00 0.00 176.76 177.64 1buw h GLU 43 N 0.99 0.55 0.00 -1.08 5.08 -1.68 0.91 114.58 119.35 1buw h GLU 43 Ca 0.06 -0.03 0.00 0.00 -1.00 0.00 0.00 59.36 58.39 1buw h GLU 43 Cb 1.17 -0.12 0.00 0.00 0.50 0.00 0.00 28.75 30.30 1buw h GLU 43 CO 0.10 0.37 0.00 -1.13 -1.00 0.00 0.00 179.01 177.35 1buw n SER 44 N -4.54 0.00 -0.10 1.42 3.41 -1.26 -3.43 113.62 109.13 1buw n SER 44 Ca 0.17 -0.78 0.14 0.00 -0.26 0.00 0.00 58.87 58.13 1buw n SER 44 Cb 0.53 0.00 0.53 0.00 -0.26 0.00 0.00 64.21 65.01 1buw n SER 44 CO 0.00 0.00 0.00 0.49 -0.16 0.00 0.00 175.04 175.37 1buw n PHE 45 N -0.98 0.00 0.00 7.33 3.01 0.31 -5.04 117.46 122.09 1buw n PHE 45 Ca 0.18 0.00 0.00 0.00 1.01 0.00 0.00 57.45 58.64 1buw n PHE 45 Cb 0.08 -0.23 0.00 0.00 -0.01 0.00 0.00 39.48 39.32 1buw n PHE 45 CO 0.00 0.00 0.00 0.41 1.01 0.00 0.00 176.76 178.18 1buw n GLY 46 N 1.35 0.99 3.57 1.37 0.00 -1.22 -4.73 105.19 106.52 1buw n GLY 46 Ca 0.12 -1.63 -0.43 0.00 0.00 0.00 0.00 46.02 44.08 1buw n GLY 46 CO 0.00 0.00 0.00 -0.35 0.00 0.00 0.00 173.32 172.97 1buw s ASP 47 N -4.00 6.45 -0.20 1.61 2.15 -1.26 -4.81 116.67 116.62 1buw s ASP 47 Ca 0.00 0.04 0.13 0.00 0.43 0.00 0.00 52.55 53.14 1buw s ASP 47 Cb 0.00 -2.51 0.40 0.00 -0.30 0.00 0.00 42.92 40.51 1buw s ASP 47 CO 0.00 -1.33 1.23 0.18 -0.17 0.00 0.00 175.17 175.08 1buw n LEU 48 N 7.93 2.75 -0.31 -1.34 4.77 -1.26 -4.07 117.00 125.48 1buw n LEU 48 Ca 0.07 -3.69 -0.03 0.00 -0.03 0.00 0.00 56.01 52.33 1buw n LEU 48 Cb 0.49 -0.51 0.13 0.00 -2.33 0.00 0.00 43.42 41.19 1buw n LEU 48 CO 0.69 1.22 1.19 0.77 -1.33 0.00 0.00 177.39 179.92 1buw h SER 49 N 0.78 1.07 -4.84 -1.43 4.64 -1.91 -3.45 113.55 108.41 1buw h SER 49 Ca 0.02 -0.08 -0.20 0.00 -0.47 0.00 0.00 61.79 61.06 1buw h SER 49 Cb 1.06 -0.27 -0.15 0.00 -0.31 0.00 0.00 62.40 62.73 1buw h SER 49 CO 0.03 0.84 -0.68 0.42 -0.87 0.00 0.00 176.83 176.57 1buw s THR 50 N -5.83 0.51 0.21 2.95 -4.23 -1.26 -5.00 115.64 102.99 1buw s THR 50 Ca -0.12 -1.91 -0.09 0.00 -1.18 0.00 0.00 61.69 58.39 1buw s THR 50 Cb 0.17 -1.74 0.17 0.00 1.34 0.00 0.00 72.50 72.44 1buw s THR 50 CO 0.82 -0.81 1.71 -0.65 -0.54 0.00 0.00 174.62 175.15 1buw h PRO 51 N 2.97 0.28 -0.51 3.99 0.11 -1.98 1.75 132.00 138.60 1buw h PRO 51 Ca -0.35 -0.02 0.00 0.00 0.11 0.00 0.00 66.00 65.74 1buw h PRO 51 Cb 1.17 -0.06 -0.03 0.00 0.11 0.00 0.00 31.00 32.19 1buw h PRO 51 CO 0.64 0.18 0.33 -0.44 -0.21 0.00 0.00 178.00 178.51 1buw h ASP 52 N 0.29 0.60 -0.66 -2.05 3.32 -1.98 0.69 116.42 116.63 1buw h ASP 52 Ca 0.33 -0.03 -0.08 0.00 0.02 0.00 0.00 57.03 57.26 1buw h ASP 52 Cb 0.48 -0.15 -0.03 0.00 0.22 0.00 0.00 39.33 39.86 1buw h ASP 52 CO -0.40 0.45 0.09 0.00 -1.72 0.00 0.00 179.24 177.67 1buw h ALA 53 N 1.17 0.90 0.33 3.45 0.00 -0.76 -1.62 119.26 122.74 1buw h ALA 53 Ca 0.19 -0.28 -0.02 0.00 0.00 0.00 0.00 54.91 54.80 1buw h ALA 53 Cb -0.05 -0.25 0.00 0.00 0.00 0.00 0.00 17.79 17.49 1buw h ALA 53 CO -0.04 0.67 -0.16 0.28 0.00 0.00 0.00 179.25 180.00 1buw h VAL 54 N 1.03 0.68 -0.15 0.00 2.07 0.33 -2.11 116.25 118.11 1buw h VAL 54 Ca 0.20 -0.43 0.02 0.00 0.82 0.00 0.00 66.70 67.31 1buw h VAL 54 Cb 0.46 0.90 -0.01 0.00 -1.52 0.00 0.00 31.29 31.13 1buw h VAL 54 CO 0.02 0.08 0.10 0.24 0.02 0.00 0.00 177.57 178.03 1buw h MET 55 N -0.69 0.13 0.00 1.57 2.07 0.46 -2.67 114.93 115.80 1buw h MET 55 Ca -0.05 -0.01 0.00 0.00 -2.07 0.00 0.00 59.70 57.58 1buw h MET 55 Cb 0.48 -0.03 0.00 0.00 -1.87 0.00 0.00 31.60 30.18 1buw h MET 55 CO 0.07 0.08 -0.87 0.41 1.07 0.00 0.00 176.91 177.68 1buw n GLY 56 N -1.53 -1.23 3.68 8.32 0.00 -0.62 -4.88 105.19 108.92 1buw n GLY 56 Ca -0.00 -0.39 -0.44 0.00 0.00 0.00 0.00 46.02 45.19 1buw n GLY 56 CO 0.00 0.00 0.00 -2.01 0.00 0.00 0.00 173.32 171.31 1buw n ASN 57 N -1.86 3.86 -0.06 1.61 2.85 -0.80 -4.90 115.26 115.97 1buw n ASN 57 Ca 0.03 0.97 -0.03 0.00 -0.11 0.00 0.00 54.58 55.44 1buw n ASN 57 Cb 0.41 -1.49 0.21 0.00 1.24 0.00 0.00 39.78 40.15 1buw n ASN 57 CO 0.00 0.00 0.00 1.55 -2.11 0.00 0.00 177.26 176.70 1buw h PRO 58 N 9.07 0.66 0.00 1.20 0.13 -1.91 -2.12 132.00 139.04 1buw h PRO 58 Ca -0.48 -0.17 -0.04 0.00 -0.87 0.00 0.00 66.00 64.44 1buw h PRO 58 Cb 1.24 -0.08 -0.01 0.00 0.13 0.00 0.00 31.00 32.29 1buw h PRO 58 CO 0.94 0.70 -0.17 0.87 -0.23 0.00 0.00 178.00 180.11 1buw h LYS 59 N 0.62 0.00 0.15 0.86 1.57 -1.90 -0.02 116.57 117.85 1buw h LYS 59 Ca 0.12 0.00 -0.30 0.00 -1.87 0.00 0.00 60.65 58.60 1buw h LYS 59 Cb 0.44 0.00 0.03 0.00 0.08 0.00 0.00 32.23 32.78 1buw h LYS 59 CO 0.02 0.17 -1.29 0.28 -0.57 0.00 0.00 179.45 178.06 1buw h VAL 60 N 0.00 1.30 -0.42 0.50 2.07 -1.75 -0.55 116.25 117.41 1buw h VAL 60 Ca -0.00 -2.56 -0.14 0.00 0.82 0.00 0.00 66.70 64.82 1buw h VAL 60 Cb 0.57 2.78 -0.01 0.00 -1.52 0.00 0.00 31.29 33.11 1buw h VAL 60 CO 0.02 0.77 -0.30 0.11 0.02 0.00 0.00 177.57 178.19 1buw h LYS 61 N 0.23 0.92 -0.13 1.57 1.57 -1.15 -0.92 116.57 118.66 1buw h LYS 61 Ca -0.20 -0.44 -0.02 0.00 -1.87 0.00 0.00 60.65 58.12 1buw h LYS 61 Cb 1.97 -0.01 -0.00 0.00 0.08 0.00 0.00 32.23 34.26 1buw h LYS 61 CO 0.24 1.09 -0.01 0.00 -0.57 0.00 0.00 179.45 180.21 1buw h ALA 62 N 0.87 0.18 -0.85 3.86 0.00 -1.02 -2.84 119.26 119.45 1buw h ALA 62 Ca 0.08 -0.20 -0.02 0.00 0.00 0.00 0.00 54.91 54.77 1buw h ALA 62 Cb 0.88 -0.05 -0.04 0.00 0.00 0.00 0.00 17.79 18.58 1buw h ALA 62 CO 0.08 -0.11 0.46 1.25 0.00 0.00 0.00 179.25 180.93 1buw h HIS 63 N -0.03 1.18 -0.95 0.00 -0.00 -1.08 -2.68 115.15 111.59 1buw h HIS 63 Ca 0.04 -0.03 0.15 0.00 -0.00 0.00 0.00 60.37 60.53 1buw h HIS 63 Cb 0.39 -0.38 -0.10 0.00 -0.00 0.00 0.00 27.41 27.33 1buw h HIS 63 CO 0.04 0.82 0.55 0.78 -0.00 0.00 0.00 177.93 180.12 1buw h GLY 64 N 1.21 1.60 1.47 5.26 0.00 -1.00 -0.11 103.07 111.49 1buw h GLY 64 Ca 0.30 -0.34 -0.07 0.00 0.00 0.00 0.00 47.33 47.22 1buw h GLY 64 CO -0.05 0.01 -0.06 0.50 0.00 0.00 0.00 176.54 176.95 1buw h LYS 65 N 0.78 0.65 -0.37 4.80 1.57 -1.24 -1.16 116.57 121.59 1buw h LYS 65 Ca 0.51 -0.18 -0.02 0.00 -1.87 0.00 0.00 60.65 59.10 1buw h LYS 65 Cb 0.69 -0.07 -0.02 0.00 0.08 0.00 0.00 32.23 32.91 1buw h LYS 65 CO -0.34 0.71 0.17 0.87 -0.57 0.00 0.00 179.45 180.29 1buw h LYS 66 N 0.60 0.54 0.13 3.15 1.57 -1.03 -0.60 116.57 120.94 1buw h LYS 66 Ca 0.12 -0.09 -0.00 0.00 -1.87 0.00 0.00 60.65 58.81 1buw h LYS 66 Cb 0.47 -0.09 -0.00 0.00 0.08 0.00 0.00 32.23 32.68 1buw h LYS 66 CO 0.02 0.50 -0.08 0.28 -0.57 0.00 0.00 179.45 179.60 1buw h VAL 67 N 0.46 0.82 -0.97 0.50 2.07 -1.24 -2.00 116.25 115.90 1buw h VAL 67 Ca 0.13 0.00 0.00 0.00 0.82 0.00 0.00 66.70 67.65 1buw h VAL 67 Cb 0.14 0.82 -0.05 0.00 -1.52 0.00 0.00 31.29 30.69 1buw h VAL 67 CO -0.01 0.00 0.62 0.25 0.02 0.00 0.00 177.57 178.45 1buw h LEU 68 N -0.21 1.13 -1.30 2.57 5.85 -1.10 -0.42 115.31 121.84 1buw h LEU 68 Ca -0.01 -0.04 0.11 0.00 0.84 0.00 0.00 57.88 58.78 1buw h LEU 68 Cb 0.18 -0.28 -0.06 0.00 0.37 0.00 0.00 40.66 40.86 1buw h LEU 68 CO 0.01 0.83 0.55 1.23 -0.34 0.00 0.00 178.44 180.72 1buw h GLY 69 N 1.32 1.15 1.27 3.75 0.00 -0.75 0.19 103.07 110.00 1buw h GLY 69 Ca 0.35 -0.32 -0.14 0.00 0.00 0.00 0.00 47.33 47.23 1buw h GLY 69 CO -0.07 0.16 -0.34 0.00 0.00 0.00 0.00 176.54 176.29 1buw h ALA 70 N 1.59 0.73 -0.44 3.60 0.00 -0.36 -2.32 119.26 122.05 1buw h ALA 70 Ca 0.40 -0.43 -0.04 0.00 0.00 0.00 0.00 54.91 54.84 1buw h ALA 70 Cb 0.52 -0.13 -0.02 0.00 0.00 0.00 0.00 17.79 18.16 1buw h ALA 70 CO -0.17 0.66 0.10 0.74 0.00 0.00 0.00 179.25 180.59 1buw h PHE 71 N 0.68 0.67 -0.42 0.00 0.04 -0.17 -2.13 116.94 115.60 1buw h PHE 71 Ca 0.07 -0.05 -0.07 0.00 2.80 0.00 0.00 57.97 60.72 1buw h PHE 71 Cb 0.89 -0.20 -0.01 0.00 2.20 0.00 0.00 35.95 38.82 1buw h PHE 71 CO 0.05 0.58 -0.00 0.77 -0.60 0.00 0.00 178.31 179.11 1buw h SER 72 N 0.64 0.72 -0.59 2.17 0.02 -0.93 -1.50 113.55 114.09 1buw h SER 72 Ca 0.15 -0.31 0.04 0.00 -0.84 0.00 0.00 61.79 60.83 1buw h SER 72 Cb 0.25 -0.19 -0.04 0.00 0.14 0.00 0.00 62.40 62.55 1buw h SER 72 CO -0.00 0.85 0.33 0.44 -1.14 0.00 0.00 176.83 177.31 1buw h ASP 73 N 0.57 0.52 -0.19 3.07 3.32 -1.14 -1.59 116.42 120.97 1buw h ASP 73 Ca 0.12 0.02 0.00 0.00 0.02 0.00 0.00 57.03 57.19 1buw h ASP 73 Cb 0.48 -0.09 -0.01 0.00 0.22 0.00 0.00 39.33 39.94 1buw h ASP 73 CO 0.02 0.35 0.12 1.23 -1.72 0.00 0.00 179.24 179.25 1buw h GLY 74 N 0.64 0.27 0.79 2.75 0.00 -1.14 -2.09 103.07 104.29 1buw h GLY 74 Ca 0.25 -0.10 0.07 0.00 0.00 0.00 0.00 47.33 47.56 1buw h GLY 74 CO -0.14 0.09 0.60 1.41 0.00 0.00 0.00 176.54 178.51 1buw h LEU 75 N 0.25 0.91 -0.15 3.11 3.38 -0.73 -1.12 115.31 120.98 1buw h LEU 75 Ca 0.07 0.01 0.00 0.00 0.09 0.00 0.00 57.88 58.05 1buw h LEU 75 Cb -0.02 -0.18 0.00 0.00 0.09 0.00 0.00 40.66 40.54 1buw h LEU 75 CO -0.02 0.57 0.00 0.00 0.09 0.00 0.00 178.44 179.08 1buw n ALA 76 N -2.39 2.13 -2.68 1.53 0.00 -0.65 -4.09 120.51 114.36 1buw n ALA 76 Ca 0.15 -0.01 -0.10 0.00 0.00 0.00 0.00 53.44 53.47 1buw n ALA 76 Cb 0.22 -1.44 0.03 0.00 0.00 0.00 0.00 19.45 18.26 1buw n ALA 76 CO 0.00 0.00 0.00 0.72 0.00 0.00 0.00 177.50 178.22 1buw n HIS 77 N -2.10 1.15 0.29 0.00 8.25 -0.50 -4.91 115.22 117.41 1buw n HIS 77 Ca 0.05 -2.85 0.19 0.00 -0.26 0.00 0.00 57.72 54.85 1buw n HIS 77 Cb 0.36 -0.38 1.03 0.00 1.12 0.00 0.00 29.99 32.12 1buw n HIS 77 CO 0.00 0.00 0.00 -0.07 0.64 0.00 0.00 176.34 176.91 1buw h LEU 78 N 2.99 0.00 -0.44 2.41 3.38 -1.49 -1.03 115.31 121.13 1buw h LEU 78 Ca -0.08 0.00 -0.04 0.00 0.09 0.00 0.00 57.88 57.84 1buw h LEU 78 Cb 1.16 0.00 -0.02 0.00 0.09 0.00 0.00 40.66 41.90 1buw h LEU 78 CO 0.51 0.00 0.10 -0.78 0.09 0.00 0.00 178.44 178.36 1buw h ASP 79 N 0.00 0.68 -2.05 -0.43 3.58 -1.86 -3.02 116.42 113.31 1buw h ASP 79 Ca 0.00 -0.24 -0.53 0.00 0.42 0.00 0.00 57.03 56.69 1buw h ASP 79 Cb 0.06 -0.18 -0.40 0.00 1.72 0.00 0.00 39.33 40.53 1buw h ASP 79 CO 0.00 0.74 -1.05 -3.20 -2.88 0.00 0.00 179.24 172.85 1buw n ASN 80 N -4.51 1.36 -0.17 2.28 5.15 -0.40 -4.89 115.26 114.09 1buw n ASN 80 Ca 0.00 -3.05 -0.10 0.00 -0.60 0.00 0.00 54.58 50.84 1buw n ASN 80 Cb 0.22 -0.62 0.00 0.00 -0.53 0.00 0.00 39.78 38.85 1buw n ASN 80 CO 0.00 0.00 0.00 -0.07 1.40 0.00 0.00 177.26 178.59 1buw h LEU 81 N 3.36 0.83 -0.20 1.20 3.38 -1.73 -0.88 115.31 121.28 1buw h LEU 81 Ca 0.10 -0.29 0.04 0.00 0.09 0.00 0.00 57.88 57.82 1buw h LEU 81 Cb 0.86 -0.22 -0.04 0.00 0.09 0.00 0.00 40.66 41.35 1buw h LEU 81 CO 0.56 0.92 -0.03 0.11 0.09 0.00 0.00 178.44 180.09 1buw h LYS 82 N 0.72 0.02 -0.28 1.13 1.57 -1.91 0.97 116.57 118.79 1buw h LYS 82 Ca 0.14 -0.00 -0.01 0.00 -1.87 0.00 0.00 60.65 58.91 1buw h LYS 82 Cb 0.48 -0.00 -0.01 0.00 0.08 0.00 0.00 32.23 32.77 1buw h LYS 82 CO 0.02 0.01 0.15 0.78 -0.57 0.00 0.00 179.45 179.84 1buw h GLY 83 N 0.02 0.42 1.02 3.86 0.00 -1.94 -1.73 103.07 104.73 1buw h GLY 83 Ca 0.09 -0.20 0.06 0.00 0.00 0.00 0.00 47.33 47.28 1buw h GLY 83 CO -0.19 0.19 0.51 -0.84 0.00 0.00 0.00 176.54 176.21 1buw h THR 84 N 0.33 1.05 -0.50 4.70 2.02 -0.58 -2.75 112.91 117.18 1buw h THR 84 Ca 0.10 -0.29 0.00 0.00 0.77 0.00 0.00 66.41 66.98 1buw h THR 84 Cb 0.08 0.12 0.00 0.00 -1.74 0.00 0.00 68.15 66.62 1buw h THR 84 CO -0.01 0.16 0.00 0.49 0.37 0.00 0.00 175.52 176.52 1buw n PHE 85 N -4.48 1.09 -0.05 3.16 3.72 0.28 -4.69 117.46 116.49 1buw n PHE 85 Ca 0.11 -0.63 -0.08 0.00 -0.05 0.00 0.00 57.45 56.80 1buw n PHE 85 Cb 0.20 -0.19 -0.01 0.00 -0.94 0.00 0.00 39.48 38.53 1buw n PHE 85 CO 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 176.76 176.71 1buw h ALA 86 N 3.13 -0.05 -0.58 4.37 0.00 -1.00 0.32 119.26 125.44 1buw h ALA 86 Ca 0.00 0.08 -0.10 0.00 0.00 0.00 0.00 54.91 54.89 1buw h ALA 86 Cb 1.24 0.43 -0.02 0.00 0.00 0.00 0.00 17.79 19.45 1buw h ALA 86 CO 0.16 -0.62 -0.04 1.15 0.00 0.00 0.00 179.25 179.90 1buw h THR 87 N -0.20 1.27 -0.42 0.00 2.02 -1.84 -2.54 112.91 111.20 1buw h THR 87 Ca 0.14 -1.20 -0.11 0.00 0.77 0.00 0.00 66.41 66.01 1buw h THR 87 Cb 0.41 0.86 -0.01 0.00 -1.74 0.00 0.00 68.15 67.66 1buw h THR 87 CO -0.36 0.43 -0.20 -0.07 0.37 0.00 0.00 175.52 175.69 1buw h LEU 88 N 0.95 0.82 -0.21 2.58 3.38 -1.80 -1.70 115.31 119.33 1buw h LEU 88 Ca 0.16 -0.29 0.05 0.00 0.09 0.00 0.00 57.88 57.89 1buw h LEU 88 Cb 0.61 -0.22 -0.05 0.00 0.09 0.00 0.00 40.66 41.09 1buw h LEU 88 CO 0.04 1.00 -0.08 -1.28 0.09 0.00 0.00 178.44 178.21 1buw h SER 89 N 0.71 -0.28 -0.36 -0.43 0.87 -0.18 -1.55 113.55 112.33 1buw h SER 89 Ca 0.10 0.08 0.05 0.00 -1.23 0.00 0.00 61.79 60.79 1buw h SER 89 Cb 0.71 0.17 -0.05 0.00 -0.44 0.00 0.00 62.40 62.79 1buw h SER 89 CO 0.05 -0.11 0.08 -0.08 -0.53 0.00 0.00 176.83 176.25 1buw h GLU 90 N -0.04 0.20 0.47 2.24 4.81 -1.22 -2.97 114.58 118.06 1buw h GLU 90 Ca 0.11 -0.01 -0.02 0.00 -0.13 0.00 0.00 59.36 59.31 1buw h GLU 90 Cb 0.21 -0.04 -0.00 0.00 0.63 0.00 0.00 28.75 29.54 1buw h GLU 90 CO -0.24 0.13 -0.27 1.25 -0.73 0.00 0.00 179.01 179.15 1buw h LEU 91 N 0.20 -0.66 0.00 1.64 5.85 -0.87 -1.42 115.31 120.05 1buw h LEU 91 Ca 0.17 0.03 0.00 0.00 0.84 0.00 0.00 57.88 58.93 1buw h LEU 91 Cb 0.19 0.19 0.00 0.00 0.37 0.00 0.00 40.66 41.41 1buw h LEU 91 CO -0.22 -0.43 0.00 1.41 -0.34 0.00 0.00 178.44 178.86 1buw n HIS 92 N -5.40 0.00 0.00 1.25 8.25 -0.62 -0.36 115.22 118.34 1buw n HIS 92 Ca -0.11 0.00 0.00 0.00 -0.26 0.00 0.00 57.72 57.35 1buw n HIS 92 Cb 0.30 0.00 0.00 0.00 1.12 0.00 0.00 29.99 31.41 1buw n HIS 92 CO 0.00 0.00 0.00 -0.25 0.64 0.00 0.00 176.34 176.73 1buw n ASP 94 N -0.83 0.00 -0.04 0.41 8.00 -0.55 -1.08 116.55 122.47 1buw n ASP 94 Ca 0.02 0.00 -0.13 0.00 0.71 0.00 0.00 54.79 55.40 1buw n ASP 94 Cb 0.01 0.00 -0.14 0.00 -0.02 0.00 0.00 41.12 40.97 1buw n ASP 94 CO 0.00 0.00 0.00 2.29 -0.39 0.00 0.00 177.20 179.10 1buw n LYS 95 N 0.00 0.67 -0.06 -1.24 0.00 -0.91 -4.54 118.16 112.08 1buw n LYS 95 Ca 0.00 0.22 -0.06 0.00 -0.00 0.00 0.00 58.31 58.47 1buw n LYS 95 Cb 0.00 -1.70 -0.15 0.00 -0.00 0.00 0.00 35.03 33.18 1buw n LYS 95 CO 0.00 0.00 0.00 1.28 0.00 0.00 0.00 177.40 178.68 1buw n LEU 96 N -3.11 0.23 -2.99 -5.58 4.77 0.52 -5.01 117.00 105.83 1buw n LEU 96 Ca -0.26 0.11 -0.17 0.00 -0.03 0.00 0.00 56.01 55.66 1buw n LEU 96 Cb 1.07 0.33 0.07 0.00 -2.33 0.00 0.00 43.42 42.56 1buw n LEU 96 CO 0.43 0.37 0.15 1.41 -1.33 0.00 0.00 177.39 178.41 1buw n HIS 97 N -2.74 -2.07 -2.77 -1.77 8.25 -0.24 -4.98 115.22 108.91 1buw n HIS 97 Ca -0.24 0.80 -0.42 0.00 -0.26 0.00 0.00 57.72 57.60 1buw n HIS 97 Cb 1.02 -4.39 -0.03 0.00 1.12 0.00 0.00 29.99 27.71 1buw n HIS 97 CO 0.00 0.00 0.00 0.08 0.64 0.00 0.00 176.34 177.06 1buw s VAL 98 N -3.28 4.86 0.24 1.59 1.01 -0.33 -5.00 120.40 119.50 1buw s VAL 98 Ca 0.24 1.92 -0.30 0.00 0.00 0.00 0.00 61.98 63.84 1buw s VAL 98 Cb -0.11 -4.26 -0.10 0.00 0.00 0.00 0.00 36.38 31.91 1buw s VAL 98 CO 0.59 0.09 1.48 -0.62 0.00 0.00 0.00 175.10 176.65 1buw s ASP 99 N 1.04 6.60 0.60 3.32 2.15 -1.26 -4.88 116.67 124.24 1buw s ASP 99 Ca 0.47 2.70 0.29 0.00 0.43 0.00 0.00 52.55 56.44 1buw s ASP 99 Cb -0.19 -2.62 1.64 0.00 -0.30 0.00 0.00 42.92 41.45 1buw s ASP 99 CO 0.21 -0.75 2.06 -0.65 -0.17 0.00 0.00 175.17 175.86 1buw h PRO 100 N 5.28 0.00 0.00 4.34 0.11 -1.98 -0.28 132.00 139.47 1buw h PRO 100 Ca -0.46 0.00 -0.02 0.00 0.11 0.00 0.00 66.00 65.63 1buw h PRO 100 Cb 1.22 0.00 -0.00 0.00 0.11 0.00 0.00 31.00 32.32 1buw h PRO 100 CO 0.80 0.00 -0.09 1.49 -0.21 0.00 0.00 178.00 179.99 1buw h GLU 101 N 0.00 0.00 0.00 1.05 4.57 -1.99 -1.19 114.58 117.02 1buw h GLU 101 Ca 0.11 0.00 -0.03 0.00 -1.18 0.00 0.00 59.36 58.26 1buw h GLU 101 Cb 0.63 0.00 -0.00 0.00 -0.16 0.00 0.00 28.75 29.21 1buw h GLU 101 CO -0.00 0.09 -0.14 -0.91 -1.18 0.00 0.00 179.01 176.87 1buw h ASN 102 N 0.00 0.00 -0.31 1.04 2.35 -1.41 -2.18 115.58 115.06 1buw h ASN 102 Ca -0.00 0.00 -0.12 0.00 -0.55 0.00 0.00 56.30 55.63 1buw h ASN 102 Cb 0.18 0.00 -0.01 0.00 0.05 0.00 0.00 38.32 38.54 1buw h ASN 102 CO 0.01 0.14 -0.22 -0.26 -1.65 0.00 0.00 177.43 175.45 1buw h PHE 103 N 0.00 0.91 -0.39 1.19 0.04 -1.35 -2.49 116.94 114.85 1buw h PHE 103 Ca -0.00 -0.21 -0.05 0.00 2.80 0.00 0.00 57.97 60.51 1buw h PHE 103 Cb 0.40 -0.22 -0.02 0.00 2.20 0.00 0.00 35.95 38.32 1buw h PHE 103 CO 0.00 0.95 0.06 -0.09 -0.60 0.00 0.00 178.31 178.62 1buw h ARG 104 N 0.70 0.66 -0.05 1.51 9.65 -1.46 -2.11 114.38 123.27 1buw h ARG 104 Ca 0.10 -0.18 0.03 0.00 -1.10 0.00 0.00 59.98 58.82 1buw h ARG 104 Cb 0.74 -0.07 -0.03 0.00 -1.39 0.00 0.00 29.97 29.22 1buw h ARG 104 CO 0.06 0.71 -0.13 -0.07 2.80 0.00 0.00 179.97 183.34 1buw h LEU 105 N 0.50 -0.39 -0.54 3.80 3.38 -1.40 -0.71 115.31 119.95 1buw h LEU 105 Ca 0.12 0.06 0.00 0.00 0.09 0.00 0.00 57.88 58.16 1buw h LEU 105 Cb 0.38 0.17 -0.03 0.00 0.09 0.00 0.00 40.66 41.28 1buw h LEU 105 CO 0.01 -0.18 0.34 0.25 0.09 0.00 0.00 178.44 178.95 1buw h LEU 106 N -0.19 0.63 -1.03 1.67 5.85 -1.39 -0.62 115.31 120.22 1buw h LEU 106 Ca 0.06 -0.03 0.04 0.00 0.84 0.00 0.00 57.88 58.79 1buw h LEU 106 Cb 0.28 -0.16 -0.06 0.00 0.37 0.00 0.00 40.66 41.09 1buw h LEU 106 CO -0.16 0.47 0.65 1.23 -0.34 0.00 0.00 178.44 180.29 1buw h GLY 107 N 0.72 1.46 1.01 3.75 0.00 -1.06 -0.19 103.07 108.76 1buw h GLY 107 Ca 0.19 -0.49 -0.12 0.00 0.00 0.00 0.00 47.33 46.92 1buw h GLY 107 CO -0.04 0.41 -0.22 3.43 0.00 0.00 0.00 176.54 180.11 1buw h ASN 108 N 1.24 0.82 -0.65 0.19 -0.26 -0.74 -2.40 115.58 113.79 1buw h ASN 108 Ca 0.40 -0.42 -0.04 0.00 -0.56 0.00 0.00 56.30 55.68 1buw h ASN 108 Cb 0.03 -0.23 -0.03 0.00 -1.06 0.00 0.00 38.32 37.03 1buw h ASN 108 CO -0.13 1.07 0.27 0.58 -1.06 0.00 0.00 177.43 178.15 1buw h VAL 109 N 0.58 1.23 -0.59 2.81 2.07 -0.69 -1.62 116.25 120.04 1buw h VAL 109 Ca 0.07 -0.74 -0.01 0.00 0.82 0.00 0.00 66.70 66.84 1buw h VAL 109 Cb 0.78 0.43 -0.03 0.00 -1.52 0.00 0.00 31.29 30.96 1buw h VAL 109 CO 0.06 0.30 0.31 0.25 0.02 0.00 0.00 177.57 178.51 1buw h LEU 110 N 0.97 0.74 -0.55 2.57 5.85 -0.87 -1.70 115.31 122.32 1buw h LEU 110 Ca 0.23 -0.11 0.04 0.00 0.84 0.00 0.00 57.88 58.88 1buw h LEU 110 Cb 0.19 -0.19 -0.04 0.00 0.37 0.00 0.00 40.66 40.99 1buw h LEU 110 CO -0.02 0.64 0.31 0.58 -0.34 0.00 0.00 178.44 179.60 1buw h VAL 111 N 0.80 1.00 -0.99 1.05 2.07 -0.90 -0.51 116.25 118.77 1buw h VAL 111 Ca 0.20 -0.20 0.03 0.00 0.82 0.00 0.00 66.70 67.55 1buw h VAL 111 Cb 0.07 0.36 -0.06 0.00 -1.52 0.00 0.00 31.29 30.14 1buw h VAL 111 CO -0.03 0.11 0.65 0.00 0.02 0.00 0.00 177.57 178.32 1buw h VAL 113 N 1.27 1.27 -0.40 0.00 2.07 -0.63 0.62 116.25 120.45 1buw h VAL 113 Ca 0.39 -1.33 -0.02 0.00 0.82 0.00 0.00 66.70 66.55 1buw h VAL 113 Cb -0.04 1.05 -0.02 0.00 -1.52 0.00 0.00 31.29 30.77 1buw h VAL 113 CO -0.11 0.47 0.18 -0.07 0.02 0.00 0.00 177.57 178.05 1buw h LEU 114 N 0.88 0.53 -0.63 2.57 3.38 -0.70 -1.83 115.31 119.52 1buw h LEU 114 Ca 0.12 -0.14 -0.04 0.00 0.09 0.00 0.00 57.88 57.91 1buw h LEU 114 Cb 0.74 -0.14 -0.03 0.00 0.09 0.00 0.00 40.66 41.33 1buw h LEU 114 CO 0.06 0.53 0.25 0.00 0.09 0.00 0.00 178.44 179.37 1buw h ALA 115 N 1.03 0.82 -0.64 1.53 0.00 -1.00 0.18 119.26 121.17 1buw h ALA 115 Ca 0.14 -0.17 0.05 0.00 0.00 0.00 0.00 54.91 54.93 1buw h ALA 115 Cb 0.15 -0.25 -0.05 0.00 0.00 0.00 0.00 17.79 17.64 1buw h ALA 115 CO -0.01 0.43 0.36 1.25 0.00 0.00 0.00 179.25 181.28 1buw h HIS 116 N 0.88 0.66 -0.00 0.00 6.17 -0.66 0.08 115.15 122.27 1buw h HIS 116 Ca 0.21 0.02 -0.01 0.00 0.71 0.00 0.00 60.37 61.31 1buw h HIS 116 Cb 0.20 -0.20 0.00 0.00 2.52 0.00 0.00 27.41 29.93 1buw h HIS 116 CO 0.01 0.32 -0.03 0.45 0.71 0.00 0.00 177.93 179.40 1buw h HIS 117 N 0.67 0.04 0.00 5.26 -0.00 -1.07 -3.36 115.15 116.69 1buw h HIS 117 Ca 0.28 -0.02 0.00 0.00 -0.00 0.00 0.00 60.37 60.64 1buw h HIS 117 Cb 0.16 -0.01 0.00 0.00 -0.00 0.00 0.00 27.41 27.56 1buw h HIS 117 CO -0.08 0.71 -0.38 1.19 -0.00 0.00 0.00 177.93 179.37 1buw n PHE 118 N -4.73 0.01 -1.30 2.45 3.72 0.03 -5.02 117.46 112.62 1buw n PHE 118 Ca -0.09 0.00 0.00 0.00 -0.05 0.00 0.00 57.45 57.31 1buw n PHE 118 Cb 0.36 -0.31 0.00 0.00 -0.94 0.00 0.00 39.48 38.58 1buw n PHE 118 CO 0.00 0.00 0.00 0.41 -0.05 0.00 0.00 176.76 177.12 1buw n GLY 119 N 1.50 3.08 0.34 1.37 0.00 0.01 -1.79 105.19 109.69 1buw n GLY 119 Ca 0.06 -0.16 0.22 0.00 0.00 0.00 0.00 46.02 46.14 1buw n GLY 119 CO 0.00 0.00 0.00 0.07 0.00 0.00 0.00 173.32 173.39 1buw h LYS 120 N 0.00 0.00 0.00 1.61 2.10 -1.95 -0.78 116.57 117.55 1buw h LYS 120 Ca 0.00 0.00 -0.03 0.00 -2.00 0.00 0.00 60.65 58.62 1buw h LYS 120 Cb 0.00 0.00 -0.00 0.00 -0.90 0.00 0.00 32.23 31.33 1buw h LYS 120 CO 0.00 0.00 -0.12 0.93 -2.00 0.00 0.00 179.45 178.26 1buw h GLU 121 N 0.00 0.00 -3.55 0.07 5.08 -1.74 -3.30 114.58 111.13 1buw h GLU 121 Ca 0.00 0.00 -0.75 0.00 -1.00 0.00 0.00 59.36 57.61 1buw h GLU 121 Cb 0.01 0.00 -0.15 0.00 0.50 0.00 0.00 28.75 29.11 1buw h GLU 121 CO -0.00 0.12 2.10 0.34 -1.00 0.00 0.00 179.01 180.57 1buw n PHE 122 N -3.45 3.00 -1.43 4.33 7.35 -0.30 -4.94 117.46 122.03 1buw n PHE 122 Ca -0.01 -2.81 -0.30 0.00 -0.76 0.00 0.00 57.45 53.57 1buw n PHE 122 Cb 0.29 -1.99 0.11 0.00 0.35 0.00 0.00 39.48 38.23 1buw n PHE 122 CO 0.00 0.00 0.00 0.95 -0.76 0.00 0.00 176.76 176.95 1buw s THR 123 N 0.60 2.90 0.18 -2.13 -4.23 -1.25 -4.71 115.64 107.00 1buw s THR 123 Ca 0.40 0.29 -0.18 0.00 -1.18 0.00 0.00 61.69 61.02 1buw s THR 123 Cb 0.10 -2.95 0.14 0.00 1.34 0.00 0.00 72.50 71.13 1buw s THR 123 CO -0.00 -0.38 1.62 -0.65 -0.54 0.00 0.00 174.62 174.66 1buw h PRO 124 N -1.26 -0.12 -0.31 3.99 0.11 -1.94 0.68 132.00 133.15 1buw h PRO 124 Ca -0.48 0.01 -0.01 0.00 0.11 0.00 0.00 66.00 65.62 1buw h PRO 124 Cb 1.27 0.03 -0.02 0.00 0.11 0.00 0.00 31.00 32.40 1buw h PRO 124 CO 0.58 -0.08 0.13 -1.35 -0.21 0.00 0.00 178.00 177.07 1buw h PRO 125 N -0.12 0.44 -0.18 1.05 0.11 -1.99 0.14 132.00 131.44 1buw h PRO 125 Ca 0.23 -0.05 -0.19 0.00 0.11 0.00 0.00 66.00 66.10 1buw h PRO 125 Cb 0.49 -0.09 0.00 0.00 0.11 0.00 0.00 31.00 31.51 1buw h PRO 125 CO -0.58 0.36 -0.66 0.28 -0.21 0.00 0.00 178.00 177.19 1buw h VAL 126 N 0.44 1.30 -0.38 3.15 2.07 -1.18 -2.80 116.25 118.85 1buw h VAL 126 Ca 0.11 -1.90 -0.03 0.00 0.82 0.00 0.00 66.70 65.69 1buw h VAL 126 Cb 0.08 1.87 -0.02 0.00 -1.52 0.00 0.00 31.29 31.71 1buw h VAL 126 CO -0.01 0.60 0.11 -0.61 0.02 0.00 0.00 177.57 177.67 1buw h GLN 127 N 0.50 0.60 -0.73 1.57 4.15 0.12 -2.47 115.11 118.85 1buw h GLN 127 Ca -0.02 -0.14 0.10 0.00 0.77 0.00 0.00 58.65 59.36 1buw h GLN 127 Cb 1.26 -0.08 -0.07 0.00 0.21 0.00 0.00 27.48 28.79 1buw h GLN 127 CO 0.13 0.62 0.37 0.00 -1.93 0.00 0.00 178.83 178.03 1buw h ALA 128 N 0.95 1.02 -0.40 3.38 0.00 -0.65 0.06 119.26 123.62 1buw h ALA 128 Ca 0.12 0.05 -0.04 0.00 0.00 0.00 0.00 54.91 55.04 1buw h ALA 128 Cb 0.28 -0.05 -0.02 0.00 0.00 0.00 0.00 17.79 18.00 1buw h ALA 128 CO -0.00 -0.03 0.09 0.00 0.00 0.00 0.00 179.25 179.31 1buw h ALA 129 N 1.44 0.52 -0.44 0.00 0.00 -1.40 -2.88 119.26 116.50 1buw h ALA 129 Ca 0.36 -0.19 -0.05 0.00 0.00 0.00 0.00 54.91 55.03 1buw h ALA 129 Cb 0.38 -0.15 -0.02 0.00 0.00 0.00 0.00 17.79 18.00 1buw h ALA 129 CO -0.27 0.20 0.06 1.88 0.00 0.00 0.00 179.25 181.12 1buw h TYR 130 N 0.50 0.70 -0.09 0.00 0.05 -0.91 -2.07 116.97 115.15 1buw h TYR 130 Ca 0.12 -0.07 -0.04 0.00 0.05 0.00 0.00 58.73 58.79 1buw h TYR 130 Cb 0.32 -0.20 -0.01 0.00 1.01 0.00 0.00 36.73 37.85 1buw h TYR 130 CO 0.02 0.63 -0.15 1.96 -1.05 0.00 0.00 178.16 179.57 1buw h GLN 131 N 0.65 0.13 -0.28 4.88 1.08 -0.81 -1.09 115.11 119.67 1buw h GLN 131 Ca 0.14 -0.03 -0.16 0.00 -1.45 0.00 0.00 58.65 57.15 1buw h GLN 131 Cb 0.32 -0.02 -0.00 0.00 -0.05 0.00 0.00 27.48 27.73 1buw h GLN 131 CO 0.01 0.29 -0.47 0.87 -0.95 0.00 0.00 178.83 178.58 1buw h LYS 132 N 0.13 0.81 0.34 1.46 1.57 -1.18 -2.20 116.57 117.50 1buw h LYS 132 Ca 0.03 -0.50 -0.02 0.00 -1.87 0.00 0.00 60.65 58.29 1buw h LYS 132 Cb 0.35 0.05 0.00 0.00 0.08 0.00 0.00 32.23 32.72 1buw h LYS 132 CO 0.02 1.13 -0.16 0.28 -0.57 0.00 0.00 179.45 180.15 1buw h VAL 133 N 0.57 0.68 -0.13 0.50 2.07 -1.14 -1.05 116.25 117.75 1buw h VAL 133 Ca 0.02 -0.07 -0.04 0.00 0.82 0.00 0.00 66.70 67.43 1buw h VAL 133 Cb 1.07 0.72 -0.01 0.00 -1.52 0.00 0.00 31.29 31.55 1buw h VAL 133 CO 0.11 0.02 -0.10 -0.37 0.02 0.00 0.00 177.57 177.24 1buw h VAL 134 N -0.49 1.15 -0.45 2.57 -1.51 -1.24 0.10 116.25 116.38 1buw h VAL 134 Ca -0.05 -0.64 -0.14 0.00 -1.23 0.00 0.00 66.70 64.64 1buw h VAL 134 Cb 0.37 1.17 -0.01 0.00 -2.13 0.00 0.00 31.29 30.69 1buw h VAL 134 CO 0.08 0.20 -0.26 0.00 -1.23 0.00 0.00 177.57 176.36 1buw h ALA 135 N 1.72 0.68 0.39 5.19 0.00 -1.28 -0.80 119.26 125.15 1buw h ALA 135 Ca 0.04 -0.41 -0.02 0.00 0.00 0.00 0.00 54.91 54.52 1buw h ALA 135 Cb 0.30 -0.16 0.00 0.00 0.00 0.00 0.00 17.79 17.94 1buw h ALA 135 CO 0.02 0.67 -0.19 0.78 0.00 0.00 0.00 179.25 180.53 1buw h GLY 136 N 0.86 -0.55 0.79 0.00 0.00 -0.22 -0.71 103.07 103.24 1buw h GLY 136 Ca 0.10 0.20 0.03 0.00 0.00 0.00 0.00 47.33 47.66 1buw h GLY 136 CO 0.07 -0.20 0.13 -2.08 0.00 0.00 0.00 176.54 174.47 1buw h VAL 137 N -0.57 0.95 -0.65 4.60 2.07 -0.94 -1.14 116.25 120.57 1buw h VAL 137 Ca -0.05 -0.10 0.03 0.00 0.82 0.00 0.00 66.70 67.40 1buw h VAL 137 Cb 0.43 0.64 -0.04 0.00 -1.52 0.00 0.00 31.29 30.79 1buw h VAL 137 CO 0.09 0.05 0.39 0.00 0.02 0.00 0.00 177.57 178.12 1buw h ALA 138 N 1.18 0.84 -0.39 1.67 0.00 -0.98 -1.16 119.26 120.43 1buw h ALA 138 Ca 0.14 -0.01 -0.04 0.00 0.00 0.00 0.00 54.91 54.99 1buw h ALA 138 Cb 0.08 -0.19 -0.02 0.00 0.00 0.00 0.00 17.79 17.67 1buw h ALA 138 CO -0.12 0.14 0.08 -0.91 0.00 0.00 0.00 179.25 178.44 1buw h ASN 139 N 0.77 0.60 -0.24 0.00 2.35 -0.85 -2.02 115.58 116.19 1buw h ASN 139 Ca 0.26 -0.24 -0.04 0.00 -0.55 0.00 0.00 56.30 55.73 1buw h ASN 139 Cb 0.04 -0.16 -0.02 0.00 0.05 0.00 0.00 38.32 38.24 1buw h ASN 139 CO -0.11 0.68 0.02 0.00 -1.65 0.00 0.00 177.43 176.37 1buw h ALA 140 N 0.93 1.40 -0.07 -0.83 0.00 -0.89 0.52 119.26 120.33 1buw h ALA 140 Ca 0.12 -0.19 -0.15 0.00 0.00 0.00 0.00 54.91 54.70 1buw h ALA 140 Cb 0.33 -0.15 -0.01 0.00 0.00 0.00 0.00 17.79 17.96 1buw h ALA 140 CO 0.00 0.42 -0.62 -0.07 0.00 0.00 0.00 179.25 178.99 1buw h LEU 141 N 0.50 0.28 -0.01 0.00 3.38 -1.02 -2.86 115.31 115.57 1buw h LEU 141 Ca 0.11 -0.16 0.00 0.00 0.09 0.00 0.00 57.88 57.92 1buw h LEU 141 Cb 0.30 -0.08 0.00 0.00 0.09 0.00 0.00 40.66 40.96 1buw h LEU 141 CO 0.01 0.83 -0.23 0.00 0.09 0.00 0.00 178.44 179.13 1buw n ALA 142 N -2.47 2.90 -0.34 1.53 0.00 -0.78 -4.05 120.51 117.31 1buw n ALA 142 Ca -0.02 -0.22 0.32 0.00 0.00 0.00 0.00 53.44 53.52 1buw n ALA 142 Cb 0.63 -1.31 0.59 0.00 0.00 0.00 0.00 19.45 19.36 1buw n ALA 142 CO 0.00 0.00 0.00 1.25 0.00 0.00 0.00 177.50 178.75 1buw h HIS 143 N 0.03 0.80 -0.02 0.00 6.17 -0.67 -3.51 115.15 117.96 1buw h HIS 143 Ca 0.00 0.04 0.00 0.00 0.71 0.00 0.00 60.37 61.12 1buw h HIS 143 Cb 0.49 -0.19 0.00 0.00 2.52 0.00 0.00 27.41 30.24 1buw h HIS 143 CO 0.00 -0.44 0.00 1.63 0.71 0.00 0.00 177.93 179.83