#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 2.93 -0.08 3.52 5.04 -1.26 -4.55 115.29 120.89 1buw s HIS 2 Ca 0.00 -1.44 0.01 0.00 -1.54 0.00 0.00 55.06 52.10 1buw s HIS 2 Cb 0.00 -2.01 -0.02 0.00 0.04 0.00 0.00 32.58 30.58 1buw s HIS 2 CO 0.00 -0.71 -0.11 -0.51 -2.34 0.00 0.00 174.74 171.07 1buw s LEU 3 N 1.35 2.90 0.70 8.88 1.43 -1.26 -5.11 118.68 127.57 1buw s LEU 3 Ca 0.03 -0.17 -0.13 0.00 -1.03 0.00 0.00 54.13 52.84 1buw s LEU 3 Cb -0.15 -1.62 0.02 0.00 0.03 0.00 0.00 46.19 44.47 1buw s LEU 3 CO -0.08 0.30 1.10 0.42 0.23 0.00 0.00 176.35 178.32 1buw s THR 4 N -0.45 3.37 0.43 5.49 -4.23 -1.26 -4.73 115.64 114.26 1buw s THR 4 Ca 0.06 0.55 0.16 0.00 -1.18 0.00 0.00 61.69 61.28 1buw s THR 4 Cb -0.12 -3.07 0.36 0.00 1.34 0.00 0.00 72.50 71.00 1buw s THR 4 CO 0.02 -0.48 1.92 1.55 -0.54 0.00 0.00 174.62 177.09 1buw h PRO 5 N -0.43 0.39 -0.36 3.99 0.13 -1.99 0.20 132.00 133.93 1buw h PRO 5 Ca -0.45 -0.02 -0.00 0.00 -0.87 0.00 0.00 66.00 64.65 1buw h PRO 5 Cb 1.24 -0.09 -0.02 0.00 0.13 0.00 0.00 31.00 32.26 1buw h PRO 5 CO 0.53 0.26 0.21 0.93 -0.23 0.00 0.00 178.00 179.70 1buw h GLU 6 N 0.40 0.49 -0.45 0.86 3.07 -2.00 -1.11 114.58 115.84 1buw h GLU 6 Ca 0.36 -0.05 -0.11 0.00 -0.50 0.00 0.00 59.36 59.07 1buw h GLU 6 Cb 0.85 -0.10 -0.01 0.00 -0.84 0.00 0.00 28.75 28.64 1buw h GLU 6 CO -0.11 0.39 -0.13 0.93 -1.40 0.00 0.00 179.01 178.68 1buw h GLU 7 N 0.46 0.88 -0.64 2.33 5.08 -1.35 -2.63 114.58 118.71 1buw h GLU 7 Ca 0.13 -0.35 -0.00 0.00 -1.00 0.00 0.00 59.36 58.13 1buw h GLU 7 Cb 0.03 -0.04 -0.03 0.00 0.50 0.00 0.00 28.75 29.20 1buw h GLU 7 CO -0.02 0.99 0.38 -0.22 -1.00 0.00 0.00 179.01 179.15 1buw h LYS 8 N 0.72 0.87 -0.30 2.33 3.11 -0.44 -0.06 116.57 122.81 1buw h LYS 8 Ca 0.11 -0.08 -0.02 0.00 -2.81 0.00 0.00 60.65 57.85 1buw h LYS 8 Cb 0.68 -0.18 -0.01 0.00 -1.00 0.00 0.00 32.23 31.72 1buw h LYS 8 CO 0.05 0.63 0.10 1.03 -2.81 0.00 0.00 179.45 178.45 1buw h SER 9 N 0.87 0.43 -0.08 4.20 0.87 -1.16 -1.33 113.55 117.35 1buw h SER 9 Ca 0.23 -0.19 -0.00 0.00 -1.23 0.00 0.00 61.79 60.59 1buw h SER 9 Cb -0.02 -0.11 -0.00 0.00 -0.44 0.00 0.00 62.40 61.83 1buw h SER 9 CO -0.04 0.51 0.04 0.00 -0.53 0.00 0.00 176.83 176.80 1buw h ALA 10 N 0.94 0.11 -0.17 6.23 0.00 -1.22 -0.95 119.26 124.20 1buw h ALA 10 Ca 0.10 -0.08 0.04 0.00 0.00 0.00 0.00 54.91 54.97 1buw h ALA 10 Cb 0.23 -0.03 -0.04 0.00 0.00 0.00 0.00 17.79 17.94 1buw h ALA 10 CO -0.00 -0.32 -0.07 0.28 0.00 0.00 0.00 179.25 179.13 1buw h VAL 11 N 0.00 0.76 -0.47 0.00 2.07 -0.98 -2.53 116.25 115.10 1buw h VAL 11 Ca 0.03 0.00 -0.02 0.00 0.82 0.00 0.00 66.70 67.52 1buw h VAL 11 Cb 0.14 0.76 -0.02 0.00 -1.52 0.00 0.00 31.29 30.65 1buw h VAL 11 CO -0.00 0.00 0.20 0.74 0.02 0.00 0.00 177.57 178.53 1buw h THR 12 N -0.05 1.20 -0.91 2.57 2.02 -1.13 -1.75 112.91 114.85 1buw h THR 12 Ca 0.09 -0.61 0.00 0.00 0.77 0.00 0.00 66.41 66.66 1buw h THR 12 Cb 0.18 0.72 -0.04 0.00 -1.74 0.00 0.00 68.15 67.27 1buw h THR 12 CO -0.20 0.23 0.59 0.00 0.37 0.00 0.00 175.52 176.51 1buw h ALA 13 N 1.05 1.16 0.03 6.16 0.00 -1.10 -1.60 119.26 124.96 1buw h ALA 13 Ca 0.16 -0.08 -0.25 0.00 0.00 0.00 0.00 54.91 54.75 1buw h ALA 13 Cb 0.17 -0.37 0.01 0.00 0.00 0.00 0.00 17.79 17.60 1buw h ALA 13 CO -0.02 0.58 -1.03 1.25 0.00 0.00 0.00 179.25 180.03 1buw h LEU 14 N 1.24 0.64 -1.79 0.00 6.46 -1.37 -3.15 115.31 117.34 1buw h LEU 14 Ca 0.33 -0.54 -0.03 0.00 -0.12 0.00 0.00 57.88 57.52 1buw h LEU 14 Cb -0.11 -0.20 -0.00 0.00 -0.73 0.00 0.00 40.66 39.61 1buw h LEU 14 CO -0.07 1.35 -0.15 -0.25 -0.62 0.00 0.00 178.44 178.69 1buw h TRP 15 N 0.25 0.00 0.00 1.25 2.91 -1.04 -1.71 115.95 117.62 1buw h TRP 15 Ca -0.11 0.00 -0.02 0.00 1.13 0.00 0.00 58.89 59.89 1buw h TRP 15 Cb 1.68 0.00 -0.00 0.00 -0.51 0.00 0.00 29.16 30.33 1buw h TRP 15 CO 0.08 0.15 -0.08 0.78 -1.03 0.00 0.00 178.44 178.33 1buw h GLY 16 N 0.66 0.00 0.15 2.65 0.00 -1.25 -2.53 103.07 102.75 1buw h GLY 16 Ca -0.00 0.00 0.00 0.00 0.00 0.00 0.00 47.33 47.33 1buw h GLY 16 CO 0.02 0.00 -0.61 0.28 0.00 0.00 0.00 176.54 176.23 1buw n LYS 17 N -3.25 0.40 -2.00 4.80 5.02 -0.65 -4.94 118.16 117.54 1buw n LYS 17 Ca -0.00 -0.29 -0.42 0.00 -2.02 0.00 0.00 58.31 55.58 1buw n LYS 17 Cb 0.32 -1.49 -0.03 0.00 -0.02 0.00 0.00 35.03 33.81 1buw n LYS 17 CO 0.00 0.00 0.00 0.08 -0.52 0.00 0.00 177.40 176.96 1buw s VAL 18 N -2.80 2.76 -0.70 -0.18 1.01 -0.96 -4.93 120.40 114.60 1buw s VAL 18 Ca 0.14 0.57 -0.27 0.00 0.00 0.00 0.00 61.98 62.42 1buw s VAL 18 Cb 0.17 -3.36 0.04 0.00 0.00 0.00 0.00 36.38 33.23 1buw s VAL 18 CO 0.69 0.06 1.22 0.21 0.00 0.00 0.00 175.10 177.28 1buw s ASN 19 N 0.94 6.21 0.57 3.32 3.84 -1.26 -4.88 114.94 123.67 1buw s ASN 19 Ca 0.66 -0.43 0.31 0.00 0.21 0.00 0.00 52.86 53.61 1buw s ASN 19 Cb -0.42 -2.54 1.70 0.00 -0.55 0.00 0.00 41.25 39.45 1buw s ASN 19 CO 0.34 -1.73 2.17 0.58 -2.79 0.00 0.00 177.10 175.67 1buw h VAL 20 N 6.04 0.44 0.00 -5.21 2.07 -1.96 -0.08 116.25 117.55 1buw h VAL 20 Ca -0.28 -0.30 0.00 0.00 0.82 0.00 0.00 66.70 66.95 1buw h VAL 20 Cb 1.05 1.20 0.00 0.00 -1.52 0.00 0.00 31.29 32.03 1buw h VAL 20 CO 1.25 0.06 -0.50 0.44 0.02 0.00 0.00 177.57 178.84 1buw h ASP 21 N 0.00 0.00 0.00 0.57 3.32 -1.97 -3.43 116.42 114.91 1buw h ASP 21 Ca -0.00 -0.07 -0.11 0.00 0.02 0.00 0.00 57.03 56.88 1buw h ASP 21 Cb 0.20 0.00 -0.02 0.00 0.22 0.00 0.00 39.33 39.73 1buw h ASP 21 CO 0.01 0.03 -1.36 -0.62 -1.72 0.00 0.00 179.24 175.58 1buw n GLU 22 N -2.54 0.14 -0.31 3.56 -0.58 -0.80 -4.76 120.64 115.35 1buw n GLU 22 Ca 0.03 0.06 0.08 0.00 -0.42 0.00 0.00 57.16 56.90 1buw n GLU 22 Cb 0.49 -0.81 0.24 0.00 -0.57 0.00 0.00 31.44 30.80 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 -0.19 0.75 -0.49 2.62 2.07 -1.30 -1.81 116.25 117.89 1buw h VAL 23 Ca -0.16 -0.24 -0.08 0.00 0.82 0.00 0.00 66.70 67.04 1buw h VAL 23 Cb 1.16 -0.00 -0.02 0.00 -1.52 0.00 0.00 31.29 30.90 1buw h VAL 23 CO -0.09 0.13 -0.00 1.23 0.02 0.00 0.00 177.57 178.86 1buw h GLY 24 N 0.69 0.89 1.34 2.17 0.00 -1.82 -0.18 103.07 106.17 1buw h GLY 24 Ca 0.49 -0.61 -0.13 0.00 0.00 0.00 0.00 47.33 47.08 1buw h GLY 24 CO -0.35 0.56 -0.29 -1.33 0.00 0.00 0.00 176.54 175.13 1buw h GLY 25 N 0.98 0.81 0.82 4.60 0.00 -1.53 -1.04 103.07 107.71 1buw h GLY 25 Ca 0.15 -0.74 -0.02 0.00 0.00 0.00 0.00 47.33 46.72 1buw h GLY 25 CO 0.02 0.67 0.02 -2.09 0.00 0.00 0.00 176.54 175.17 1buw h GLU 26 N 0.64 0.29 -0.14 4.80 4.81 -0.98 -0.74 114.58 123.25 1buw h GLU 26 Ca 0.08 -0.08 -0.00 0.00 -0.13 0.00 0.00 59.36 59.23 1buw h GLU 26 Cb 0.81 -0.03 -0.01 0.00 0.63 0.00 0.00 28.75 30.15 1buw h GLU 26 CO 0.07 0.46 0.08 0.00 -0.73 0.00 0.00 179.01 178.89 1buw h ALA 27 N 0.81 0.18 -0.63 2.92 0.00 -0.94 -1.09 119.26 120.51 1buw h ALA 27 Ca 0.05 -0.04 -0.09 0.00 0.00 0.00 0.00 54.91 54.84 1buw h ALA 27 Cb 0.32 -0.06 -0.02 0.00 0.00 0.00 0.00 17.79 18.03 1buw h ALA 27 CO 0.00 -0.30 0.06 1.25 0.00 0.00 0.00 179.25 180.26 1buw h LEU 28 N 0.15 1.04 -0.34 0.00 5.85 -1.17 -1.44 115.31 119.40 1buw h LEU 28 Ca 0.05 -0.28 0.00 0.00 0.84 0.00 0.00 57.88 58.49 1buw h LEU 28 Cb 0.04 -0.28 -0.02 0.00 0.37 0.00 0.00 40.66 40.77 1buw h LEU 28 CO -0.01 1.06 0.22 1.23 -0.34 0.00 0.00 178.44 180.60 1buw h GLY 29 N 0.98 0.49 1.73 3.75 0.00 -1.02 -1.41 103.07 107.59 1buw h GLY 29 Ca 0.19 -0.19 -0.04 0.00 0.00 0.00 0.00 47.33 47.28 1buw h GLY 29 CO 0.02 0.19 -0.06 3.21 0.00 0.00 0.00 176.54 179.90 1buw h ARG 30 N 0.46 0.34 -0.32 4.80 3.08 -1.07 -1.04 114.38 120.62 1buw h ARG 30 Ca 0.12 -0.07 -0.03 0.00 0.07 0.00 0.00 59.98 60.07 1buw h ARG 30 Cb -0.03 -0.05 -0.01 0.00 0.08 0.00 0.00 29.97 29.96 1buw h ARG 30 CO -0.03 0.42 0.07 1.25 -1.07 0.00 0.00 179.97 180.61 1buw h LEU 31 N 0.33 0.49 -1.56 3.04 5.85 -0.31 0.56 115.31 123.72 1buw h LEU 31 Ca 0.07 -0.24 -0.03 0.00 0.84 0.00 0.00 57.88 58.52 1buw h LEU 31 Cb 0.32 -0.13 -0.01 0.00 0.37 0.00 0.00 40.66 41.21 1buw h LEU 31 CO 0.01 0.61 -0.06 -0.07 -0.34 0.00 0.00 178.44 178.59 1buw h LEU 32 N 0.36 0.19 0.00 2.25 3.38 -0.81 -1.19 115.31 119.49 1buw h LEU 32 Ca 0.10 -0.03 -0.00 0.00 0.09 0.00 0.00 57.88 58.04 1buw h LEU 32 Cb 0.31 -0.05 -0.00 0.00 0.09 0.00 0.00 40.66 41.01 1buw h LEU 32 CO 0.00 0.28 -0.01 0.58 0.09 0.00 0.00 178.44 179.39 1buw h VAL 33 N 0.20 1.56 -0.14 1.22 2.07 -0.83 -3.32 116.25 117.00 1buw h VAL 33 Ca 0.04 -2.18 -0.16 0.00 0.82 0.00 0.00 66.70 65.23 1buw h VAL 33 Cb 0.25 2.96 -0.01 0.00 -1.52 0.00 0.00 31.29 32.97 1buw h VAL 33 CO 0.01 0.53 -0.57 0.58 0.02 0.00 0.00 177.57 178.14 1buw h VAL 34 N -1.00 1.34 -2.81 2.57 2.07 -0.90 -3.37 116.25 114.15 1buw h VAL 34 Ca -0.00 -1.86 -0.61 0.00 0.82 0.00 0.00 66.70 65.05 1buw h VAL 34 Cb 0.88 1.85 -0.40 0.00 -1.52 0.00 0.00 31.29 32.10 1buw h VAL 34 CO -0.00 0.57 -0.74 -0.31 0.02 0.00 0.00 177.57 177.10 1buw s TYR 35 N -3.91 2.48 0.57 1.57 2.02 -0.45 -5.02 117.35 114.61 1buw s TYR 35 Ca -0.06 -2.87 0.27 0.00 -0.37 0.00 0.00 57.07 54.05 1buw s TYR 35 Cb 0.11 -1.96 1.55 0.00 -0.40 0.00 0.00 41.96 41.26 1buw s TYR 35 CO 0.83 -0.68 2.03 -1.35 -1.57 0.00 0.00 175.55 174.81 1buw h PRO 36 N 5.64 0.00 0.00 -1.71 0.11 -1.74 -2.22 132.00 132.08 1buw h PRO 36 Ca 0.17 0.00 0.00 0.00 0.11 0.00 0.00 66.00 66.28 1buw h PRO 36 Cb 0.83 0.00 0.00 0.00 0.11 0.00 0.00 31.00 31.94 1buw h PRO 36 CO 0.56 0.00 0.00 0.11 -0.21 0.00 0.00 178.00 178.46 1buw h TRP 37 N 0.00 0.00 0.00 0.65 0.09 -1.92 -2.42 115.95 112.35 1buw h TRP 37 Ca 0.15 0.00 -0.00 0.00 0.09 0.00 0.00 58.89 59.12 1buw h TRP 37 Cb 0.73 0.00 -0.00 0.00 0.08 0.00 0.00 29.16 29.97 1buw h TRP 37 CO 0.00 0.00 -0.01 1.79 0.09 0.00 0.00 178.44 180.31 1buw h THR 38 N 0.00 0.02 0.00 0.12 1.35 -1.72 -2.28 112.91 110.40 1buw h THR 38 Ca 0.00 -0.37 -0.02 0.00 -0.55 0.00 0.00 66.41 65.47 1buw h THR 38 Cb 0.34 1.36 -0.00 0.00 -1.73 0.00 0.00 68.15 68.11 1buw h THR 38 CO 0.00 0.01 -0.08 1.56 -0.25 0.00 0.00 175.52 176.75 1buw h GLN 39 N 0.00 0.00 -0.58 4.72 4.20 -1.64 -2.33 115.11 119.48 1buw h GLN 39 Ca -0.00 0.00 0.09 0.00 0.06 0.00 0.00 58.65 58.80 1buw h GLN 39 Cb 0.36 0.00 -0.03 0.00 0.30 0.00 0.00 27.48 28.11 1buw h GLN 39 CO 0.00 0.08 0.39 -0.09 -0.67 0.00 0.00 178.83 178.55 1buw h ARG 40 N 0.00 0.41 0.00 1.46 2.43 -1.61 -0.28 114.38 116.79 1buw h ARG 40 Ca -0.00 -0.02 -0.00 0.00 -0.81 0.00 0.00 59.98 59.14 1buw h ARG 40 Cb 0.21 -0.09 -0.00 0.00 -0.42 0.00 0.00 29.97 29.67 1buw h ARG 40 CO 0.01 0.27 -0.02 0.74 -1.51 0.00 0.00 179.97 179.47 1buw h PHE 41 N 0.42 0.00 -0.43 2.20 0.04 -1.63 -3.32 116.94 114.22 1buw h PHE 41 Ca 0.27 0.00 -0.32 0.00 2.80 0.00 0.00 57.97 60.72 1buw h PHE 41 Cb 0.49 0.00 -0.25 0.00 2.20 0.00 0.00 35.95 38.39 1buw h PHE 41 CO -0.00 0.02 -0.69 1.19 -0.60 0.00 0.00 178.31 178.22 1buw n PHE 42 N -3.11 1.58 0.20 -0.55 3.72 -0.13 -4.79 117.46 114.38 1buw n PHE 42 Ca 0.02 -1.91 0.15 0.00 -0.05 0.00 0.00 57.45 55.66 1buw n PHE 42 Cb 0.41 -0.30 0.77 0.00 -0.94 0.00 0.00 39.48 39.42 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 1.69 0.00 0.00 -1.08 5.08 -1.63 -0.50 114.58 118.14 1buw h GLU 43 Ca 0.21 0.00 0.00 0.00 -1.00 0.00 0.00 59.36 58.57 1buw h GLU 43 Cb 1.32 0.00 0.00 0.00 0.50 0.00 0.00 28.75 30.57 1buw h GLU 43 CO 0.43 0.00 0.00 -1.13 -1.00 0.00 0.00 179.01 177.31 1buw n SER 44 N -4.10 0.36 0.17 1.42 3.41 -1.26 -3.60 113.62 110.01 1buw n SER 44 Ca 0.01 0.54 0.14 0.00 -0.26 0.00 0.00 58.87 59.30 1buw n SER 44 Cb 0.27 -0.64 0.51 0.00 -0.26 0.00 0.00 64.21 64.09 1buw n SER 44 CO 0.00 0.00 0.00 -0.26 -0.16 0.00 0.00 175.04 174.62 1buw h PHE 45 N 0.00 0.00 0.00 7.33 -1.00 -1.47 -3.49 116.94 118.31 1buw h PHE 45 Ca 0.00 0.00 0.00 0.00 2.81 0.00 0.00 57.97 60.78 1buw h PHE 45 Cb 0.55 0.00 0.00 0.00 3.61 0.00 0.00 35.95 40.11 1buw h PHE 45 CO 0.00 0.00 0.00 0.41 -1.61 0.00 0.00 178.31 177.11 1buw n GLY 46 N 0.31 0.66 3.62 -1.45 0.00 -1.24 -4.74 105.19 102.35 1buw n GLY 46 Ca 0.02 -1.62 -0.43 0.00 0.00 0.00 0.00 46.02 43.99 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 6.53 -0.10 1.61 2.15 -1.26 -4.82 116.67 116.79 1buw s ASP 47 Ca 0.00 1.16 0.15 0.00 0.43 0.00 0.00 52.55 54.30 1buw s ASP 47 Cb 0.00 -2.54 0.33 0.00 -0.30 0.00 0.00 42.92 40.41 1buw s ASP 47 CO 0.00 -1.21 1.16 0.18 -0.17 0.00 0.00 175.17 175.13 1buw n LEU 48 N 8.09 1.68 -0.19 -1.34 4.77 -1.26 -4.15 117.00 124.60 1buw n LEU 48 Ca 0.16 -2.70 -0.04 0.00 -0.03 0.00 0.00 56.01 53.39 1buw n LEU 48 Cb 0.47 -0.26 0.05 0.00 -2.33 0.00 0.00 43.42 41.35 1buw n LEU 48 CO 0.65 0.81 1.08 0.77 -1.33 0.00 0.00 177.39 179.37 1buw h SER 49 N 0.64 0.53 -4.59 -1.43 4.64 -1.92 -3.44 113.55 107.98 1buw h SER 49 Ca -0.07 0.01 -0.30 0.00 -0.47 0.00 0.00 61.79 60.96 1buw h SER 49 Cb 1.34 -0.10 -0.15 0.00 -0.31 0.00 0.00 62.40 63.18 1buw h SER 49 CO 0.03 0.37 -0.64 0.42 -0.87 0.00 0.00 176.83 176.13 1buw s THR 50 N -6.13 0.58 0.30 2.95 -4.23 -1.26 -5.00 115.64 102.85 1buw s THR 50 Ca -0.13 -1.99 0.05 0.00 -1.18 0.00 0.00 61.69 58.44 1buw s THR 50 Cb 0.14 -2.32 0.29 0.00 1.34 0.00 0.00 72.50 71.95 1buw s THR 50 CO 0.75 -0.29 1.77 -0.65 -0.54 0.00 0.00 174.62 175.66 1buw h PRO 51 N 2.59 0.69 -0.32 3.99 0.11 -1.98 0.38 132.00 137.45 1buw h PRO 51 Ca -0.37 -0.04 -0.04 0.00 0.11 0.00 0.00 66.00 65.65 1buw h PRO 51 Cb 1.22 -0.16 -0.01 0.00 0.11 0.00 0.00 31.00 32.16 1buw h PRO 51 CO 0.61 0.46 0.03 -0.44 -0.21 0.00 0.00 178.00 178.45 1buw h ASP 52 N 0.71 0.53 -0.28 -2.05 3.32 -1.98 0.25 116.42 116.92 1buw h ASP 52 Ca 0.56 -0.28 0.00 0.00 0.02 0.00 0.00 57.03 57.33 1buw h ASP 52 Cb 0.88 -0.14 -0.01 0.00 0.22 0.00 0.00 39.33 40.28 1buw h ASP 52 CO -0.39 0.68 0.18 0.00 -1.72 0.00 0.00 179.24 177.99 1buw h ALA 53 N 0.87 0.36 0.38 3.45 0.00 -1.19 -1.79 119.26 121.33 1buw h ALA 53 Ca 0.10 -0.03 -0.02 0.00 0.00 0.00 0.00 54.91 54.96 1buw h ALA 53 Cb 0.39 -0.11 0.00 0.00 0.00 0.00 0.00 17.79 18.07 1buw h ALA 53 CO 0.01 -0.17 -0.18 0.28 0.00 0.00 0.00 179.25 179.19 1buw h VAL 54 N 0.37 0.64 -0.12 0.00 2.07 -0.26 -1.64 116.25 117.31 1buw h VAL 54 Ca 0.10 -0.19 -0.04 0.00 0.82 0.00 0.00 66.70 67.39 1buw h VAL 54 Cb -0.03 0.74 -0.01 0.00 -1.52 0.00 0.00 31.29 30.47 1buw h VAL 54 CO -0.02 0.04 -0.10 0.24 0.02 0.00 0.00 177.57 177.75 1buw h MET 55 N -0.61 0.19 0.00 1.57 2.86 -0.45 -2.38 114.93 116.11 1buw h MET 55 Ca -0.05 -0.04 0.00 0.00 -2.06 0.00 0.00 59.70 57.55 1buw h MET 55 Cb 0.45 -0.03 0.00 0.00 0.06 0.00 0.00 31.60 32.08 1buw h MET 55 CO 0.08 0.30 -0.48 0.41 1.06 0.00 0.00 176.91 178.28 1buw n GLY 56 N -1.01 -1.28 3.68 8.32 0.00 -0.68 -4.91 105.19 109.31 1buw n GLY 56 Ca -0.01 -0.32 -0.44 0.00 0.00 0.00 0.00 46.02 45.25 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 -1.55 3.90 -0.17 1.61 2.85 -0.62 -4.87 115.26 116.41 1buw n ASN 57 Ca 0.05 0.96 -0.02 0.00 -0.11 0.00 0.00 54.58 55.46 1buw n ASN 57 Cb 0.34 -1.49 0.19 0.00 1.24 0.00 0.00 39.78 40.06 1buw n ASN 57 CO 0.00 0.00 0.00 -0.65 -2.11 0.00 0.00 177.26 174.50 1buw h PRO 58 N 9.19 0.90 -0.10 1.20 0.11 -1.90 -2.67 132.00 138.74 1buw h PRO 58 Ca -0.48 -0.15 -0.15 0.00 0.11 0.00 0.00 66.00 65.33 1buw h PRO 58 Cb 1.24 -0.15 -0.01 0.00 0.11 0.00 0.00 31.00 32.19 1buw h PRO 58 CO 0.94 0.75 -0.61 0.87 -0.21 0.00 0.00 178.00 179.75 1buw h LYS 59 N 0.89 0.34 -0.57 1.05 1.57 -1.89 -2.19 116.57 115.77 1buw h LYS 59 Ca 0.21 -0.23 -0.03 0.00 -1.87 0.00 0.00 60.65 58.72 1buw h LYS 59 Cb 0.19 0.03 -0.03 0.00 0.08 0.00 0.00 32.23 32.51 1buw h LYS 59 CO -0.02 0.84 0.23 0.28 -0.57 0.00 0.00 179.45 180.22 1buw h VAL 60 N 0.25 1.22 -0.30 0.50 2.07 -1.84 0.02 116.25 118.18 1buw h VAL 60 Ca -0.01 -0.69 -0.08 0.00 0.82 0.00 0.00 66.70 66.75 1buw h VAL 60 Cb 1.13 0.61 -0.01 0.00 -1.52 0.00 0.00 31.29 31.50 1buw h VAL 60 CO 0.10 0.27 -0.11 0.11 0.02 0.00 0.00 177.57 177.96 1buw h LYS 61 N 0.78 0.60 -0.31 1.57 6.56 -1.39 0.44 116.57 124.83 1buw h LYS 61 Ca 0.19 -0.25 -0.00 0.00 -1.06 0.00 0.00 60.65 59.53 1buw h LYS 61 Cb 0.19 -0.02 -0.01 0.00 -0.57 0.00 0.00 32.23 31.81 1buw h LYS 61 CO -0.02 0.82 0.19 0.00 -2.06 0.00 0.00 179.45 178.38 1buw h ALA 62 N 0.77 0.39 -0.40 3.86 0.00 -1.29 -1.76 119.26 120.84 1buw h ALA 62 Ca 0.07 -0.05 -0.08 0.00 0.00 0.00 0.00 54.91 54.86 1buw h ALA 62 Cb 0.62 -0.12 -0.01 0.00 0.00 0.00 0.00 17.79 18.27 1buw h ALA 62 CO 0.04 -0.11 -0.06 1.25 0.00 0.00 0.00 179.25 180.37 1buw h HIS 63 N 0.40 0.82 -0.86 0.00 -0.00 -0.91 -2.38 115.15 112.22 1buw h HIS 63 Ca 0.11 -0.16 0.19 0.00 -0.00 0.00 0.00 60.37 60.51 1buw h HIS 63 Cb 0.01 -0.21 -0.06 0.00 -0.00 0.00 0.00 27.41 27.15 1buw h HIS 63 CO -0.04 0.85 0.57 0.78 -0.00 0.00 0.00 177.93 180.09 1buw h GLY 64 N 0.55 0.80 1.67 5.26 0.00 0.19 0.28 103.07 111.81 1buw h GLY 64 Ca 0.10 -0.18 -0.09 0.00 0.00 0.00 0.00 47.33 47.16 1buw h GLY 64 CO 0.03 0.01 -0.29 1.70 0.00 0.00 0.00 176.54 178.00 1buw h LYS 65 N 0.40 0.39 -0.23 4.80 3.64 -0.78 -1.65 116.57 123.13 1buw h LYS 65 Ca 0.44 -0.15 -0.14 0.00 -1.27 0.00 0.00 60.65 59.53 1buw h LYS 65 Cb 1.09 -0.02 -0.00 0.00 -0.41 0.00 0.00 32.23 32.89 1buw h LYS 65 CO -0.16 0.64 -0.40 0.87 -2.27 0.00 0.00 179.45 178.14 1buw h LYS 66 N 0.34 0.69 -0.54 1.90 1.57 -0.41 -2.36 116.57 117.76 1buw h LYS 66 Ca 0.05 -0.42 0.00 0.00 -1.87 0.00 0.00 60.65 58.41 1buw h LYS 66 Cb 0.69 0.05 -0.03 0.00 0.08 0.00 0.00 32.23 33.02 1buw h LYS 66 CO 0.05 1.04 0.35 0.28 -0.57 0.00 0.00 179.45 180.61 1buw h VAL 67 N 0.40 1.14 -0.68 0.50 2.07 -1.11 -2.53 116.25 116.03 1buw h VAL 67 Ca 0.02 -0.27 -0.05 0.00 0.82 0.00 0.00 66.70 67.22 1buw h VAL 67 Cb 1.00 0.36 -0.03 0.00 -1.52 0.00 0.00 31.29 31.10 1buw h VAL 67 CO 0.09 0.14 0.23 0.25 0.02 0.00 0.00 177.57 178.30 1buw h LEU 68 N 0.73 0.96 -1.45 2.57 5.85 -1.27 -2.03 115.31 120.67 1buw h LEU 68 Ca 0.20 -0.16 0.08 0.00 0.84 0.00 0.00 57.88 58.84 1buw h LEU 68 Cb -0.07 -0.25 -0.05 0.00 0.37 0.00 0.00 40.66 40.66 1buw h LEU 68 CO -0.04 0.88 0.46 1.23 -0.34 0.00 0.00 178.44 180.64 1buw h GLY 69 N 1.07 0.87 1.03 3.75 0.00 -1.02 -0.85 103.07 107.92 1buw h GLY 69 Ca 0.23 -0.26 -0.12 0.00 0.00 0.00 0.00 47.33 47.17 1buw h GLY 69 CO -0.01 0.17 -0.25 0.00 0.00 0.00 0.00 176.54 176.45 1buw h ALA 70 N 1.63 0.53 -0.60 3.60 0.00 -1.01 -0.98 119.26 122.43 1buw h ALA 70 Ca 0.32 -0.39 -0.05 0.00 0.00 0.00 0.00 54.91 54.78 1buw h ALA 70 Cb 0.39 -0.12 -0.03 0.00 0.00 0.00 0.00 17.79 18.04 1buw h ALA 70 CO -0.11 0.53 0.16 0.74 0.00 0.00 0.00 179.25 180.57 1buw h PHE 71 N 0.62 1.00 -0.81 0.00 0.04 -0.97 0.01 116.94 116.83 1buw h PHE 71 Ca 0.07 -0.11 0.00 0.00 2.80 0.00 0.00 57.97 60.73 1buw h PHE 71 Cb 0.82 -0.28 -0.04 0.00 2.20 0.00 0.00 35.95 38.65 1buw h PHE 71 CO 0.06 0.83 0.52 0.77 -0.60 0.00 0.00 178.31 179.89 1buw h SER 72 N 0.87 0.94 -0.85 2.17 0.02 -1.08 0.15 113.55 115.77 1buw h SER 72 Ca 0.19 -0.04 0.00 0.00 -0.84 0.00 0.00 61.79 61.10 1buw h SER 72 Cb 0.33 -0.24 -0.04 0.00 0.14 0.00 0.00 62.40 62.59 1buw h SER 72 CO -0.00 0.70 0.54 -0.78 -1.14 0.00 0.00 176.83 176.15 1buw h ASP 73 N 1.10 1.00 -0.14 3.07 1.82 -0.74 -2.54 116.42 119.99 1buw h ASP 73 Ca 0.29 -0.05 -0.01 0.00 -0.39 0.00 0.00 57.03 56.87 1buw h ASP 73 Cb -0.09 -0.25 -0.01 0.00 0.68 0.00 0.00 39.33 39.66 1buw h ASP 73 CO -0.06 0.76 0.05 1.23 -1.61 0.00 0.00 179.24 179.60 1buw h GLY 74 N 1.16 0.23 0.36 -0.78 0.00 -0.11 -2.68 103.07 101.27 1buw h GLY 74 Ca 0.31 -0.14 0.21 0.00 0.00 0.00 0.00 47.33 47.71 1buw h GLY 74 CO -0.06 0.13 0.58 -2.00 0.00 0.00 0.00 176.54 175.19 1buw h LEU 75 N 0.05 0.28 0.00 3.11 5.85 -0.41 0.96 115.31 125.15 1buw h LEU 75 Ca 0.05 0.03 0.00 0.00 0.84 0.00 0.00 57.88 58.79 1buw h LEU 75 Cb 0.21 -0.02 0.00 0.00 0.37 0.00 0.00 40.66 41.22 1buw h LEU 75 CO -0.00 0.11 -0.36 0.00 -0.34 0.00 0.00 178.44 177.85 1buw n ALA 76 N -2.57 2.77 -2.52 1.25 0.00 -0.99 -4.16 120.51 114.29 1buw n ALA 76 Ca 0.18 -0.19 -0.12 0.00 0.00 0.00 0.00 53.44 53.31 1buw n ALA 76 Cb 0.74 -1.28 0.03 0.00 0.00 0.00 0.00 19.45 18.94 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 -1.98 1.98 0.08 0.00 8.25 0.27 -4.91 115.22 118.90 1buw n HIS 77 Ca 0.05 -2.42 0.15 0.00 -0.26 0.00 0.00 57.72 55.23 1buw n HIS 77 Cb 0.41 -0.27 0.65 0.00 1.12 0.00 0.00 29.99 31.89 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 2.55 0.05 -0.02 2.41 3.38 -1.56 -0.54 115.31 121.59 1buw h LEU 78 Ca 0.08 0.00 0.00 0.00 0.09 0.00 0.00 57.88 58.05 1buw h LEU 78 Cb 1.28 -0.01 0.00 0.00 0.09 0.00 0.00 40.66 42.02 1buw h LEU 78 CO 0.50 0.03 -0.05 -0.90 0.09 0.00 0.00 178.44 178.11 1buw n ASP 79 N -4.45 0.09 -2.82 -0.43 5.75 -1.26 -2.05 116.55 111.37 1buw n ASP 79 Ca 0.05 0.15 -0.12 0.00 -0.01 0.00 0.00 54.79 54.87 1buw n ASP 79 Cb 0.40 -0.33 0.02 0.00 -1.03 0.00 0.00 41.12 40.17 1buw n ASP 79 CO 0.00 0.00 0.00 -3.20 -0.11 0.00 0.00 177.20 173.89 1buw n ASN 80 N -1.39 0.98 -0.16 -1.12 5.15 -0.22 -4.89 115.26 113.61 1buw n ASN 80 Ca 0.10 -2.81 -0.10 0.00 -0.60 0.00 0.00 54.58 51.16 1buw n ASN 80 Cb 0.31 -0.41 -0.00 0.00 -0.53 0.00 0.00 39.78 39.14 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 2.95 0.76 -1.37 1.20 3.38 -1.68 -2.19 115.31 118.36 1buw h LEU 81 Ca -0.05 -0.29 -0.02 0.00 0.09 0.00 0.00 57.88 57.60 1buw h LEU 81 Cb 1.12 -0.20 -0.02 0.00 0.09 0.00 0.00 40.66 41.65 1buw h LEU 81 CO 0.46 0.87 0.15 0.11 0.09 0.00 0.00 178.44 180.12 1buw h LYS 82 N 0.64 0.58 -0.01 1.13 1.57 -1.91 0.18 116.57 118.75 1buw h LYS 82 Ca 0.13 -0.08 -0.19 0.00 -1.87 0.00 0.00 60.65 58.64 1buw h LYS 82 Cb 0.46 -0.11 0.02 0.00 0.08 0.00 0.00 32.23 32.68 1buw h LYS 82 CO 0.02 0.49 -0.74 0.78 -0.57 0.00 0.00 179.45 179.42 1buw h GLY 83 N 0.74 0.57 0.91 3.86 0.00 -1.94 -2.90 103.07 104.32 1buw h GLY 83 Ca 0.14 -0.99 0.02 0.00 0.00 0.00 0.00 47.33 46.50 1buw h GLY 83 CO -0.01 0.88 0.25 -0.84 0.00 0.00 0.00 176.54 176.81 1buw h THR 84 N 0.07 1.05 -0.51 4.70 2.02 -1.13 -3.05 112.91 116.05 1buw h THR 84 Ca -0.09 -0.17 0.00 0.00 0.77 0.00 0.00 66.41 66.92 1buw h THR 84 Cb 1.43 0.50 0.00 0.00 -1.74 0.00 0.00 68.15 68.34 1buw h THR 84 CO 0.15 0.09 0.00 0.49 0.37 0.00 0.00 175.52 176.62 1buw n PHE 85 N -4.85 0.96 -0.01 3.16 3.72 0.03 -4.59 117.46 115.88 1buw n PHE 85 Ca 0.02 -0.41 -0.10 0.00 -0.05 0.00 0.00 57.45 56.90 1buw n PHE 85 Cb 0.06 -0.11 -0.04 0.00 -0.94 0.00 0.00 39.48 38.45 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 3.85 -0.37 -0.57 4.37 0.00 -1.39 0.16 119.26 125.31 1buw h ALA 86 Ca 0.00 0.03 0.02 0.00 0.00 0.00 0.00 54.91 54.96 1buw h ALA 86 Cb 0.97 0.63 -0.04 0.00 0.00 0.00 0.00 17.79 19.35 1buw h ALA 86 CO 0.10 -0.80 0.35 1.15 0.00 0.00 0.00 179.25 180.06 1buw h THR 87 N -0.39 1.07 -0.29 0.00 2.02 -1.83 -1.46 112.91 112.03 1buw h THR 87 Ca 0.10 -0.24 -0.10 0.00 0.77 0.00 0.00 66.41 66.95 1buw h THR 87 Cb 0.55 0.31 -0.01 0.00 -1.74 0.00 0.00 68.15 67.26 1buw h THR 87 CO -0.37 0.13 -0.23 -0.07 0.37 0.00 0.00 175.52 175.35 1buw h LEU 88 N 0.69 0.56 -0.36 2.58 3.38 -1.74 -0.98 115.31 119.44 1buw h LEU 88 Ca 0.23 -0.19 -0.03 0.00 0.09 0.00 0.00 57.88 57.98 1buw h LEU 88 Cb 0.01 -0.15 -0.02 0.00 0.09 0.00 0.00 40.66 40.60 1buw h LEU 88 CO -0.10 0.78 0.11 -1.28 0.09 0.00 0.00 178.44 178.05 1buw h SER 89 N 0.49 0.53 -0.57 -0.43 0.87 -0.27 -0.21 113.55 113.96 1buw h SER 89 Ca 0.07 -0.20 -0.02 0.00 -1.23 0.00 0.00 61.79 60.41 1buw h SER 89 Cb 0.66 -0.14 -0.03 0.00 -0.44 0.00 0.00 62.40 62.46 1buw h SER 89 CO 0.05 0.59 0.30 -0.08 -0.53 0.00 0.00 176.83 177.16 1buw h GLU 90 N 0.44 0.81 0.29 2.24 4.81 -1.06 -3.07 114.58 119.04 1buw h GLU 90 Ca 0.12 -0.11 -0.01 0.00 -0.13 0.00 0.00 59.36 59.23 1buw h GLU 90 Cb 0.25 -0.15 0.00 0.00 0.63 0.00 0.00 28.75 29.48 1buw h GLU 90 CO -0.00 0.64 -0.14 1.25 -0.73 0.00 0.00 179.01 180.02 1buw h LEU 91 N 0.77 -0.34 0.00 1.64 5.85 -0.83 -1.85 115.31 120.56 1buw h LEU 91 Ca 0.20 0.01 0.00 0.00 0.84 0.00 0.00 57.88 58.93 1buw h LEU 91 Cb 0.08 0.09 0.00 0.00 0.37 0.00 0.00 40.66 41.19 1buw h LEU 91 CO -0.03 -0.24 0.00 1.41 -0.34 0.00 0.00 178.44 179.24 1buw n HIS 92 N -5.26 0.00 0.00 1.25 8.25 -0.12 -1.34 115.22 118.00 1buw n HIS 92 Ca -0.10 0.00 0.00 0.00 -0.26 0.00 0.00 57.72 57.36 1buw n HIS 92 Cb 0.18 0.00 0.00 0.00 1.12 0.00 0.00 29.99 31.29 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 -0.54 0.00 -0.13 0.41 8.00 -0.71 -0.85 116.55 122.73 1buw n ASP 94 Ca 0.01 0.00 -0.24 0.00 0.71 0.00 0.00 54.79 55.27 1buw n ASP 94 Cb 0.01 0.00 -0.11 0.00 -0.02 0.00 0.00 41.12 40.99 1buw n ASP 94 CO 0.00 0.00 0.00 0.29 -0.39 0.00 0.00 177.20 177.10 1buw n LYS 95 N -0.09 0.62 0.02 -1.24 5.02 -1.12 -4.62 118.16 116.75 1buw n LYS 95 Ca 0.00 0.22 -0.03 0.00 -2.02 0.00 0.00 58.31 56.48 1buw n LYS 95 Cb 0.00 -1.52 -0.10 0.00 -0.02 0.00 0.00 35.03 33.39 1buw n LYS 95 CO 0.00 0.00 0.00 -0.07 -0.52 0.00 0.00 177.40 176.81 1buw h LEU 96 N -0.52 0.00 -1.02 -0.35 3.38 -1.26 -3.48 115.31 112.05 1buw h LEU 96 Ca -0.63 0.00 -0.30 0.00 0.09 0.00 0.00 57.88 57.04 1buw h LEU 96 Cb 1.75 0.00 0.11 0.00 0.09 0.00 0.00 40.66 42.61 1buw h LEU 96 CO -0.26 0.71 -0.53 1.41 0.09 0.00 0.00 178.44 179.86 1buw n HIS 97 N -2.96 -2.14 -2.50 1.13 8.25 -0.03 -4.96 115.22 112.01 1buw n HIS 97 Ca -0.11 0.77 -0.42 0.00 -0.26 0.00 0.00 57.72 57.70 1buw n HIS 97 Cb 0.90 -4.16 -0.03 0.00 1.12 0.00 0.00 29.99 27.82 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 -3.25 4.27 0.23 1.59 1.01 -0.14 -4.99 120.40 119.13 1buw s VAL 98 Ca 0.38 1.62 -0.30 0.00 0.00 0.00 0.00 61.98 63.68 1buw s VAL 98 Cb -0.17 -4.04 -0.09 0.00 0.00 0.00 0.00 36.38 32.08 1buw s VAL 98 CO 0.56 0.10 1.30 -0.62 0.00 0.00 0.00 175.10 176.44 1buw s ASP 99 N 1.14 6.88 0.58 3.32 2.15 -1.26 -4.89 116.67 124.59 1buw s ASP 99 Ca 0.56 2.47 0.28 0.00 0.43 0.00 0.00 52.55 56.30 1buw s ASP 99 Cb -0.26 -2.62 1.53 0.00 -0.30 0.00 0.00 42.92 41.26 1buw s ASP 99 CO 0.27 -0.52 1.97 -0.65 -0.17 0.00 0.00 175.17 176.07 1buw h PRO 100 N 4.86 0.00 -0.30 4.34 0.11 -1.98 -1.28 132.00 137.75 1buw h PRO 100 Ca -0.46 0.00 0.03 0.00 0.11 0.00 0.00 66.00 65.68 1buw h PRO 100 Cb 1.22 0.00 -0.02 0.00 0.11 0.00 0.00 31.00 32.31 1buw h PRO 100 CO 0.74 0.00 0.20 1.49 -0.21 0.00 0.00 178.00 180.23 1buw h GLU 101 N 0.00 0.28 0.00 1.05 4.57 -1.99 -1.98 114.58 116.51 1buw h GLU 101 Ca 0.18 -0.02 -0.03 0.00 -1.18 0.00 0.00 59.36 58.31 1buw h GLU 101 Cb 0.96 -0.06 -0.00 0.00 -0.16 0.00 0.00 28.75 29.48 1buw h GLU 101 CO -0.00 0.19 -0.16 -0.91 -1.18 0.00 0.00 179.01 176.95 1buw h ASN 102 N 0.29 0.00 -0.11 1.04 2.35 -1.60 -2.43 115.58 115.12 1buw h ASN 102 Ca 0.12 0.00 -0.14 0.00 -0.55 0.00 0.00 56.30 55.73 1buw h ASN 102 Cb 0.13 0.00 -0.01 0.00 0.05 0.00 0.00 38.32 38.49 1buw h ASN 102 CO -0.03 0.16 -0.43 -0.26 -1.65 0.00 0.00 177.43 175.23 1buw h PHE 103 N 0.00 0.78 -0.42 1.19 0.04 -1.52 -1.58 116.94 115.43 1buw h PHE 103 Ca -0.00 -0.24 -0.07 0.00 2.80 0.00 0.00 57.97 60.46 1buw h PHE 103 Cb 0.39 -0.16 -0.01 0.00 2.20 0.00 0.00 35.95 38.36 1buw h PHE 103 CO 0.00 0.97 -0.01 0.00 -0.60 0.00 0.00 178.31 178.67 1buw h ARG 104 N 0.53 0.75 -0.24 1.51 -0.00 -1.50 -2.47 114.38 112.95 1buw h ARG 104 Ca 0.04 -0.24 0.00 0.00 -0.50 0.00 0.00 59.98 59.28 1buw h ARG 104 Cb 0.96 -0.07 -0.01 0.00 0.00 0.00 0.00 29.97 30.85 1buw h ARG 104 CO 0.09 0.83 0.15 -0.07 0.00 0.00 0.00 179.97 180.97 1buw h LEU 105 N 0.58 0.29 -0.87 3.04 3.38 -1.29 -1.17 115.31 119.27 1buw h LEU 105 Ca 0.12 -0.03 0.02 0.00 0.09 0.00 0.00 57.88 58.08 1buw h LEU 105 Cb 0.50 -0.07 -0.05 0.00 0.09 0.00 0.00 40.66 41.13 1buw h LEU 105 CO 0.02 0.23 0.57 0.25 0.09 0.00 0.00 178.44 179.61 1buw h LEU 106 N 0.32 0.98 -0.70 1.67 5.85 -1.23 -0.64 115.31 121.56 1buw h LEU 106 Ca 0.09 -0.02 -0.00 0.00 0.84 0.00 0.00 57.88 58.79 1buw h LEU 106 Cb -0.01 -0.24 -0.03 0.00 0.37 0.00 0.00 40.66 40.75 1buw h LEU 106 CO -0.02 0.70 0.43 1.23 -0.34 0.00 0.00 178.44 180.44 1buw h GLY 107 N 1.15 1.01 1.11 3.75 0.00 -1.19 -0.13 103.07 108.78 1buw h GLY 107 Ca 0.33 -0.42 -0.14 0.00 0.00 0.00 0.00 47.33 47.10 1buw h GLY 107 CO -0.09 0.40 -0.29 3.43 0.00 0.00 0.00 176.54 180.00 1buw h ASN 108 N 0.96 1.01 -0.51 0.19 -0.26 -0.81 -2.43 115.58 113.73 1buw h ASN 108 Ca 0.25 -0.43 -0.09 0.00 -0.56 0.00 0.00 56.30 55.48 1buw h ASN 108 Cb -0.04 -0.28 -0.02 0.00 -1.06 0.00 0.00 38.32 36.92 1buw h ASN 108 CO -0.05 1.22 0.00 0.58 -1.06 0.00 0.00 177.43 178.13 1buw h VAL 109 N 0.80 1.26 -0.91 2.81 2.07 -0.91 -1.94 116.25 119.42 1buw h VAL 109 Ca 0.09 -1.09 0.03 0.00 0.82 0.00 0.00 66.70 66.55 1buw h VAL 109 Cb 0.88 0.83 -0.05 0.00 -1.52 0.00 0.00 31.29 31.42 1buw h VAL 109 CO 0.08 0.39 0.59 0.25 0.02 0.00 0.00 177.57 178.90 1buw h LEU 110 N 0.87 0.99 -0.78 2.57 5.85 -0.83 -0.99 115.31 123.00 1buw h LEU 110 Ca 0.16 -0.01 -0.04 0.00 0.84 0.00 0.00 57.88 58.83 1buw h LEU 110 Cb 0.51 -0.23 -0.03 0.00 0.37 0.00 0.00 40.66 41.27 1buw h LEU 110 CO 0.02 0.69 0.32 0.58 -0.34 0.00 0.00 178.44 179.72 1buw h VAL 111 N 1.16 1.26 -0.72 1.05 2.07 -0.94 -1.67 116.25 118.46 1buw h VAL 111 Ca 0.36 -0.79 -0.05 0.00 0.82 0.00 0.00 66.70 67.04 1buw h VAL 111 Cb -0.02 0.32 -0.03 0.00 -1.52 0.00 0.00 31.29 30.04 1buw h VAL 111 CO -0.11 0.33 0.26 0.00 0.02 0.00 0.00 177.57 178.07 1buw h VAL 113 N 1.05 1.26 -0.45 0.00 2.07 -0.69 -1.30 116.25 118.19 1buw h VAL 113 Ca 0.24 -1.03 -0.03 0.00 0.82 0.00 0.00 66.70 66.70 1buw h VAL 113 Cb 0.23 1.15 -0.02 0.00 -1.52 0.00 0.00 31.29 31.14 1buw h VAL 113 CO -0.02 0.35 0.17 -0.07 0.02 0.00 0.00 177.57 178.02 1buw h LEU 114 N 0.52 0.63 -0.62 2.57 3.38 -1.03 -0.98 115.31 119.79 1buw h LEU 114 Ca 0.11 -0.18 0.05 0.00 0.09 0.00 0.00 57.88 57.95 1buw h LEU 114 Cb 0.50 -0.16 -0.05 0.00 0.09 0.00 0.00 40.66 41.03 1buw h LEU 114 CO 0.02 0.64 0.34 0.00 0.09 0.00 0.00 178.44 179.53 1buw h ALA 115 N 1.01 0.81 -0.46 1.53 0.00 -1.17 0.13 119.26 121.11 1buw h ALA 115 Ca 0.15 0.02 -0.01 0.00 0.00 0.00 0.00 54.91 55.06 1buw h ALA 115 Cb 0.22 -0.11 -0.02 0.00 0.00 0.00 0.00 17.79 17.88 1buw h ALA 115 CO -0.01 0.01 0.24 1.25 0.00 0.00 0.00 179.25 180.74 1buw h HIS 116 N 0.63 0.64 0.01 0.00 -0.00 -0.83 -0.86 115.15 114.75 1buw h HIS 116 Ca 0.27 -0.02 -0.23 0.00 -0.00 0.00 0.00 60.37 60.39 1buw h HIS 116 Cb 0.16 -0.20 -0.03 0.00 -0.00 0.00 0.00 27.41 27.34 1buw h HIS 116 CO -0.08 0.49 -1.14 0.45 -0.00 0.00 0.00 177.93 177.65 1buw h HIS 117 N 0.60 0.03 -0.05 5.26 -0.00 -0.77 -3.38 115.15 116.84 1buw h HIS 117 Ca 0.16 -0.02 0.00 0.00 -0.00 0.00 0.00 60.37 60.51 1buw h HIS 117 Cb 0.07 -0.00 0.00 0.00 -0.00 0.00 0.00 27.41 27.48 1buw h HIS 117 CO -0.02 1.02 0.00 1.19 -0.00 0.00 0.00 177.93 180.12 1buw n PHE 118 N -3.31 0.06 0.00 2.45 3.72 0.40 -5.02 117.46 115.77 1buw n PHE 118 Ca -0.04 -0.09 0.00 0.00 -0.05 0.00 0.00 57.45 57.27 1buw n PHE 118 Cb 0.96 -0.01 0.00 0.00 -0.94 0.00 0.00 39.48 39.50 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 0.38 0.21 0.34 1.37 0.00 -0.33 -0.28 105.19 106.87 1buw n GLY 119 Ca 0.05 0.25 0.14 0.00 0.00 0.00 0.00 46.02 46.45 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 0.15 0.00 1.61 -0.00 -1.95 -1.24 116.57 115.13 1buw h LYS 120 Ca 0.00 -0.01 -0.13 0.00 -0.00 0.00 0.00 60.65 60.52 1buw h LYS 120 Cb 0.00 -0.03 -0.02 0.00 -0.00 0.00 0.00 32.23 32.18 1buw h LYS 120 CO 0.00 0.10 -0.60 0.93 -0.00 0.00 0.00 179.45 179.88 1buw h GLU 121 N 0.15 0.00 -3.33 0.07 5.08 -1.05 -3.37 114.58 112.13 1buw h GLU 121 Ca 0.19 0.00 -0.71 0.00 -1.00 0.00 0.00 59.36 57.84 1buw h GLU 121 Cb 0.54 0.00 -0.05 0.00 0.50 0.00 0.00 28.75 29.74 1buw h GLU 121 CO -0.03 0.60 3.07 0.34 -1.00 0.00 0.00 179.01 181.99 1buw n PHE 122 N -3.52 2.89 -1.44 4.33 7.35 -0.47 -4.89 117.46 121.71 1buw n PHE 122 Ca -0.00 -2.96 -0.30 0.00 -0.76 0.00 0.00 57.45 53.43 1buw n PHE 122 Cb 0.67 -2.31 0.10 0.00 0.35 0.00 0.00 39.48 38.29 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 1.60 3.04 0.19 -2.13 -4.23 -1.26 -4.71 115.64 108.14 1buw s THR 123 Ca 0.55 0.34 -0.15 0.00 -1.18 0.00 0.00 61.69 61.24 1buw s THR 123 Cb 0.15 -3.00 0.18 0.00 1.34 0.00 0.00 72.50 71.18 1buw s THR 123 CO -0.06 -0.44 1.64 -0.65 -0.54 0.00 0.00 174.62 174.57 1buw h PRO 124 N -1.19 -0.01 -0.67 3.99 0.11 -1.96 0.32 132.00 132.60 1buw h PRO 124 Ca -0.47 0.00 -0.03 0.00 0.11 0.00 0.00 66.00 65.61 1buw h PRO 124 Cb 1.27 0.00 -0.03 0.00 0.11 0.00 0.00 31.00 32.35 1buw h PRO 124 CO 0.57 -0.00 0.30 -1.35 -0.21 0.00 0.00 178.00 177.31 1buw h PRO 125 N -0.01 0.96 -0.39 1.05 0.11 -1.98 0.71 132.00 132.45 1buw h PRO 125 Ca 0.26 -0.14 -0.14 0.00 0.11 0.00 0.00 66.00 66.08 1buw h PRO 125 Cb 0.40 -0.17 -0.01 0.00 0.11 0.00 0.00 31.00 31.32 1buw h PRO 125 CO -0.56 0.76 -0.33 0.28 -0.21 0.00 0.00 178.00 177.95 1buw h VAL 126 N 0.95 1.28 -0.56 3.15 2.07 -1.47 -2.51 116.25 119.16 1buw h VAL 126 Ca 0.23 -1.49 -0.03 0.00 0.82 0.00 0.00 66.70 66.22 1buw h VAL 126 Cb 0.13 1.32 -0.02 0.00 -1.52 0.00 0.00 31.29 31.20 1buw h VAL 126 CO -0.03 0.50 0.21 -0.61 0.02 0.00 0.00 177.57 177.67 1buw h GLN 127 N 0.73 0.85 -0.79 1.57 4.15 0.16 -2.09 115.11 119.69 1buw h GLN 127 Ca 0.07 -0.16 0.05 0.00 0.77 0.00 0.00 58.65 59.39 1buw h GLN 127 Cb 0.90 -0.13 -0.06 0.00 0.21 0.00 0.00 27.48 28.40 1buw h GLN 127 CO 0.08 0.74 0.48 0.00 -1.93 0.00 0.00 178.83 178.20 1buw h ALA 128 N 1.07 1.06 -0.39 3.38 0.00 -0.66 0.23 119.26 123.94 1buw h ALA 128 Ca 0.19 -0.01 -0.06 0.00 0.00 0.00 0.00 54.91 55.03 1buw h ALA 128 Cb 0.22 -0.22 -0.01 0.00 0.00 0.00 0.00 17.79 17.78 1buw h ALA 128 CO -0.01 0.23 0.01 0.00 0.00 0.00 0.00 179.25 179.48 1buw h ALA 129 N 1.37 0.52 -0.04 0.00 0.00 -1.31 -2.82 119.26 116.98 1buw h ALA 129 Ca 0.34 -0.25 -0.07 0.00 0.00 0.00 0.00 54.91 54.93 1buw h ALA 129 Cb 0.12 -0.14 -0.01 0.00 0.00 0.00 0.00 17.79 17.76 1buw h ALA 129 CO -0.16 0.29 -0.30 1.88 0.00 0.00 0.00 179.25 180.96 1buw h TYR 130 N 0.51 0.09 -0.46 0.00 0.05 -0.79 -2.72 116.97 113.64 1buw h TYR 130 Ca 0.11 -0.02 -0.13 0.00 0.05 0.00 0.00 58.73 58.75 1buw h TYR 130 Cb 0.45 -0.02 -0.01 0.00 1.01 0.00 0.00 36.73 38.15 1buw h TYR 130 CO 0.03 0.38 -0.22 1.96 -1.05 0.00 0.00 178.16 179.26 1buw h GLN 131 N 0.07 0.95 -0.69 4.88 1.08 -0.79 -1.24 115.11 119.37 1buw h GLN 131 Ca 0.01 -0.40 -0.01 0.00 -1.45 0.00 0.00 58.65 56.79 1buw h GLN 131 Cb 0.58 -0.03 -0.03 0.00 -0.05 0.00 0.00 27.48 27.94 1buw h GLN 131 CO 0.04 1.07 0.39 0.87 -0.95 0.00 0.00 178.83 180.25 1buw h LYS 132 N 0.82 0.96 0.48 1.46 1.57 -1.25 -0.76 116.57 119.85 1buw h LYS 132 Ca 0.11 -0.11 -0.02 0.00 -1.87 0.00 0.00 60.65 58.76 1buw h LYS 132 Cb 0.79 -0.19 0.00 0.00 0.08 0.00 0.00 32.23 32.91 1buw h LYS 132 CO 0.07 0.71 -0.23 0.28 -0.57 0.00 0.00 179.45 179.71 1buw h VAL 133 N 0.95 0.53 0.00 0.50 2.07 -1.34 -0.99 116.25 117.97 1buw h VAL 133 Ca 0.24 -0.07 -0.07 0.00 0.82 0.00 0.00 66.70 67.63 1buw h VAL 133 Cb 0.03 0.56 -0.01 0.00 -1.52 0.00 0.00 31.29 30.35 1buw h VAL 133 CO -0.04 0.01 -0.31 -0.37 0.02 0.00 0.00 177.57 176.88 1buw h VAL 134 N -0.68 1.07 -0.23 2.57 -1.51 -1.09 -1.56 116.25 114.81 1buw h VAL 134 Ca -0.07 -1.14 -0.18 0.00 -1.23 0.00 0.00 66.70 64.09 1buw h VAL 134 Cb 0.51 1.64 -0.00 0.00 -2.13 0.00 0.00 31.29 31.31 1buw h VAL 134 CO 0.11 0.31 -0.56 0.00 -1.23 0.00 0.00 177.57 176.19 1buw h ALA 135 N 1.69 0.57 -0.59 5.19 0.00 -1.05 -1.73 119.26 123.34 1buw h ALA 135 Ca -0.00 -0.52 0.01 0.00 0.00 0.00 0.00 54.91 54.39 1buw h ALA 135 Cb 0.62 -0.08 -0.03 0.00 0.00 0.00 0.00 17.79 18.30 1buw h ALA 135 CO 0.04 0.69 0.39 0.78 0.00 0.00 0.00 179.25 181.14 1buw h GLY 136 N 0.87 0.83 0.89 0.00 0.00 -0.65 -0.28 103.07 104.72 1buw h GLY 136 Ca 0.01 -0.30 -0.05 0.00 0.00 0.00 0.00 47.33 46.99 1buw h GLY 136 CO 0.12 0.29 0.01 -2.08 0.00 0.00 0.00 176.54 174.88 1buw h VAL 137 N 0.79 1.25 -0.83 4.60 2.07 -1.21 -1.59 116.25 121.33 1buw h VAL 137 Ca 0.22 -0.91 -0.01 0.00 0.82 0.00 0.00 66.70 66.82 1buw h VAL 137 Cb -0.08 1.24 -0.04 0.00 -1.52 0.00 0.00 31.29 30.89 1buw h VAL 137 CO -0.05 0.30 0.47 0.00 0.02 0.00 0.00 177.57 178.31 1buw h ALA 138 N 0.85 1.06 -0.70 1.67 0.00 -1.06 -1.37 119.26 119.70 1buw h ALA 138 Ca 0.09 -0.11 -0.07 0.00 0.00 0.00 0.00 54.91 54.82 1buw h ALA 138 Cb 0.41 -0.33 -0.03 0.00 0.00 0.00 0.00 17.79 17.84 1buw h ALA 138 CO 0.01 0.54 0.16 -0.91 0.00 0.00 0.00 179.25 179.06 1buw h ASN 139 N 1.14 1.07 -0.36 0.00 2.35 -0.94 -1.86 115.58 116.99 1buw h ASN 139 Ca 0.29 -0.23 -0.13 0.00 -0.55 0.00 0.00 56.30 55.68 1buw h ASN 139 Cb -0.01 -0.28 -0.01 0.00 0.05 0.00 0.00 38.32 38.07 1buw h ASN 139 CO -0.05 1.03 -0.28 0.00 -1.65 0.00 0.00 177.43 176.48 1buw h ALA 140 N 1.10 0.74 -0.31 -0.83 0.00 -0.91 -2.37 119.26 116.68 1buw h ALA 140 Ca 0.22 -0.41 -0.11 0.00 0.00 0.00 0.00 54.91 54.62 1buw h ALA 140 Cb 0.38 -0.15 -0.01 0.00 0.00 0.00 0.00 17.79 18.01 1buw h ALA 140 CO 0.00 0.66 -0.25 -0.07 0.00 0.00 0.00 179.25 179.59 1buw h LEU 141 N 0.74 0.63 -0.14 0.00 3.38 -1.06 -2.73 115.31 116.14 1buw h LEU 141 Ca 0.09 -0.22 0.00 0.00 0.09 0.00 0.00 57.88 57.83 1buw h LEU 141 Cb 0.83 -0.17 0.00 0.00 0.09 0.00 0.00 40.66 41.41 1buw h LEU 141 CO 0.07 0.86 -0.03 0.00 0.09 0.00 0.00 178.44 179.43 1buw n ALA 142 N -2.49 2.64 -0.34 1.53 0.00 -0.72 -4.06 120.51 117.07 1buw n ALA 142 Ca -0.00 -0.22 0.06 0.00 0.00 0.00 0.00 53.44 53.28 1buw n ALA 142 Cb 0.43 -1.43 0.22 0.00 0.00 0.00 0.00 19.45 18.66 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 0.34 1.03 0.00 0.00 6.17 -1.09 -3.51 115.15 118.09 1buw h HIS 143 Ca 0.00 0.03 0.00 0.00 0.71 0.00 0.00 60.37 61.11 1buw h HIS 143 Cb 0.22 -0.32 0.00 0.00 2.52 0.00 0.00 27.41 29.83 1buw h HIS 143 CO 0.00 0.39 0.00 1.17 0.71 0.00 0.00 177.93 180.20