#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1buw s LEU 2 N 0.00 4.53 0.53 7.52 1.43 -1.26 -5.08 118.68 126.34 1buw s LEU 2 Ca 0.00 1.34 -0.01 0.00 -1.03 0.00 0.00 54.13 54.43 1buw s LEU 2 Cb 0.00 -2.99 0.02 0.00 0.03 0.00 0.00 46.19 43.25 1buw s LEU 2 CO 0.00 0.24 0.77 -0.94 0.23 0.00 0.00 176.35 176.65 1buw s SER 3 N -1.01 5.53 0.22 2.29 1.04 -1.26 -4.91 113.70 115.60 1buw s SER 3 Ca 0.31 0.27 -0.09 0.00 0.48 0.00 0.00 55.95 56.93 1buw s SER 3 Cb -0.20 -1.31 0.34 0.00 0.10 0.00 0.00 66.02 64.95 1buw s SER 3 CO 0.20 -0.98 1.69 -0.65 0.98 0.00 0.00 173.24 174.49 1buw h PRO 4 N 0.12 0.22 -0.20 4.02 0.11 -2.00 0.13 132.00 134.40 1buw h PRO 4 Ca -0.45 -0.01 -0.08 0.00 0.11 0.00 0.00 66.00 65.58 1buw h PRO 4 Cb 1.27 -0.05 -0.01 0.00 0.11 0.00 0.00 31.00 32.32 1buw h PRO 4 CO 0.56 0.14 -0.21 0.00 -0.21 0.00 0.00 178.00 178.29 1buw h ALA 5 N 1.54 1.28 -0.21 -0.75 0.00 -1.99 -2.37 119.26 116.75 1buw h ALA 5 Ca 0.35 -0.29 0.00 0.00 0.00 0.00 0.00 54.91 54.97 1buw h ALA 5 Cb 0.55 -0.11 -0.01 0.00 0.00 0.00 0.00 17.79 18.23 1buw h ALA 5 CO -0.47 0.48 0.14 -0.44 0.00 0.00 0.00 179.25 178.96 1buw h ASP 6 N 0.32 0.24 -0.98 0.00 3.32 -1.37 -0.55 116.42 117.40 1buw h ASP 6 Ca 0.05 -0.01 0.02 0.00 0.02 0.00 0.00 57.03 57.12 1buw h ASP 6 Cb 0.55 -0.06 -0.05 0.00 0.22 0.00 0.00 39.33 39.98 1buw h ASP 6 CO 0.04 0.18 0.64 0.11 -1.72 0.00 0.00 179.24 178.49 1buw h LYS 7 N 0.28 1.24 -0.53 3.56 1.57 -1.01 -1.14 116.57 120.55 1buw h LYS 7 Ca 0.08 -0.07 -0.05 0.00 -1.87 0.00 0.00 60.65 58.73 1buw h LYS 7 Cb -0.03 -0.28 -0.02 0.00 0.08 0.00 0.00 32.23 31.98 1buw h LYS 7 CO -0.02 0.82 0.13 1.15 -0.57 0.00 0.00 179.45 180.96 1buw h THR 8 N 1.28 1.24 -0.49 -0.16 2.02 -1.06 -2.05 112.91 113.70 1buw h THR 8 Ca 0.38 -0.86 -0.04 0.00 0.77 0.00 0.00 66.41 66.65 1buw h THR 8 Cb -0.07 0.79 -0.02 0.00 -1.74 0.00 0.00 68.15 67.11 1buw h THR 8 CO -0.10 0.32 0.16 0.78 0.37 0.00 0.00 175.52 177.04 1buw h ASN 9 N 0.74 0.70 -0.14 4.18 -0.26 -0.73 -1.40 115.58 118.68 1buw h ASN 9 Ca 0.17 -0.20 -0.01 0.00 -0.56 0.00 0.00 56.30 55.69 1buw h ASN 9 Cb 0.34 -0.18 -0.01 0.00 -1.06 0.00 0.00 38.32 37.41 1buw h ASN 9 CO 0.00 0.72 0.04 0.58 -1.06 0.00 0.00 177.43 177.71 1buw h VAL 10 N 0.65 1.19 -0.75 2.81 2.07 -1.09 -0.49 116.25 120.65 1buw h VAL 10 Ca 0.16 -0.60 0.05 0.00 0.82 0.00 0.00 66.70 67.13 1buw h VAL 10 Cb 0.26 1.32 -0.05 0.00 -1.52 0.00 0.00 31.29 31.30 1buw h VAL 10 CO -0.01 0.18 0.46 0.11 0.02 0.00 0.00 177.57 178.33 1buw h LYS 11 N 0.04 0.84 -0.12 1.57 1.57 -1.29 0.14 116.57 119.33 1buw h LYS 11 Ca 0.04 -0.05 -0.03 0.00 -1.87 0.00 0.00 60.65 58.74 1buw h LYS 11 Cb 0.24 -0.19 -0.00 0.00 0.08 0.00 0.00 32.23 32.36 1buw h LYS 11 CO -0.00 0.56 -0.05 0.00 -0.57 0.00 0.00 179.45 179.39 1buw h ALA 12 N 1.34 0.17 -0.43 3.86 0.00 -1.14 -1.65 119.26 121.41 1buw h ALA 12 Ca 0.32 -0.24 -0.14 0.00 0.00 0.00 0.00 54.91 54.84 1buw h ALA 12 Cb 0.10 -0.04 -0.01 0.00 0.00 0.00 0.00 17.79 17.83 1buw h ALA 12 CO -0.14 -0.07 -0.29 0.00 0.00 0.00 0.00 179.25 178.75 1buw h ALA 13 N 0.67 0.67 0.00 0.00 0.00 -0.77 -2.75 119.26 117.06 1buw h ALA 13 Ca 0.03 -0.42 -0.06 0.00 0.00 0.00 0.00 54.91 54.46 1buw h ALA 13 Cb 0.49 -0.15 -0.01 0.00 0.00 0.00 0.00 17.79 18.13 1buw h ALA 13 CO 0.02 0.67 -0.28 2.35 0.00 0.00 0.00 179.25 182.01 1buw h TRP 14 N 0.80 0.00 -0.63 0.00 2.91 -0.76 -2.10 115.95 116.17 1buw h TRP 14 Ca 0.09 0.00 -0.05 0.00 1.13 0.00 0.00 58.89 60.05 1buw h TRP 14 Cb 0.87 0.00 -0.03 0.00 -0.51 0.00 0.00 29.16 29.49 1buw h TRP 14 CO 0.06 0.28 0.18 0.78 -1.03 0.00 0.00 178.44 178.71 1buw h GLY 15 N 1.35 1.03 1.94 2.65 0.00 -1.02 -2.49 103.07 106.53 1buw h GLY 15 Ca -0.00 -0.60 -0.12 0.00 0.00 0.00 0.00 47.33 46.62 1buw h GLY 15 CO 0.04 0.56 -0.53 0.50 0.00 0.00 0.00 176.54 177.11 1buw h LYS 16 N 0.93 0.06 0.36 4.80 1.79 -1.13 -3.16 116.57 120.21 1buw h LYS 16 Ca 0.20 -0.03 -0.01 0.00 -2.18 0.00 0.00 60.65 58.63 1buw h LYS 16 Cb 0.29 0.00 -0.01 0.00 -1.58 0.00 0.00 32.23 30.93 1buw h LYS 16 CO -0.01 0.57 -0.28 0.28 -1.08 0.00 0.00 179.45 178.94 1buw h VAL 17 N 0.05 0.41 0.00 0.50 2.07 -1.23 -3.45 116.25 114.59 1buw h VAL 17 Ca -0.00 0.00 0.00 0.00 0.82 0.00 0.00 66.70 67.52 1buw h VAL 17 Cb 0.95 0.41 0.00 0.00 -1.52 0.00 0.00 31.29 31.13 1buw h VAL 17 CO 0.07 0.00 0.00 0.61 0.02 0.00 0.00 177.57 178.27 1buw n GLY 18 N -1.41 2.09 0.00 2.17 0.00 -1.08 -1.04 105.19 105.93 1buw n GLY 18 Ca -0.10 0.44 0.09 0.00 0.00 0.00 0.00 46.02 46.46 1buw n GLY 18 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1buw n ALA 19 N 9.53 1.94 1.22 4.61 0.00 -1.26 -2.41 120.51 134.14 1buw n ALA 19 Ca 0.00 -0.08 0.13 0.00 0.00 0.00 0.00 53.44 53.49 1buw n ALA 19 Cb 0.00 -1.31 0.29 0.00 0.00 0.00 0.00 19.45 18.43 1buw n ALA 19 CO 0.00 0.00 0.00 0.72 0.00 0.00 0.00 177.50 178.22 1buw n HIS 20 N -1.39 0.00 -0.26 0.00 -0.00 -0.20 -4.49 115.22 108.87 1buw n HIS 20 Ca 0.07 0.00 0.05 0.00 -0.00 0.00 0.00 57.72 57.84 1buw n HIS 20 Cb 0.19 -0.03 0.15 0.00 -0.00 0.00 0.00 29.99 30.30 1buw n HIS 20 CO 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 176.34 176.34 1buw h ALA 21 N 4.15 0.76 -0.21 -1.41 0.00 -1.58 -1.39 119.26 119.58 1buw h ALA 21 Ca 0.00 0.25 0.02 0.00 0.00 0.00 0.00 54.91 55.18 1buw h ALA 21 Cb 0.66 0.45 -0.02 0.00 0.00 0.00 0.00 17.79 18.88 1buw h ALA 21 CO 0.00 -0.43 0.08 0.78 0.00 0.00 0.00 179.25 179.68 1buw h GLY 22 N 0.08 0.26 1.61 0.00 0.00 -1.84 -0.50 103.07 102.67 1buw h GLY 22 Ca 0.41 -0.05 -0.12 0.00 0.00 0.00 0.00 47.33 47.57 1buw h GLY 22 CO -0.69 0.04 -0.39 0.83 0.00 0.00 0.00 176.54 176.33 1buw h GLU 23 N 0.18 0.44 -0.35 4.80 5.08 -1.70 -1.89 114.58 121.13 1buw h GLU 23 Ca 0.09 -0.21 -0.15 0.00 -1.00 0.00 0.00 59.36 58.08 1buw h GLU 23 Cb 0.05 -0.00 -0.01 0.00 0.50 0.00 0.00 28.75 29.29 1buw h GLU 23 CO -0.08 0.76 -0.38 1.88 -1.00 0.00 0.00 179.01 180.19 1buw h TYR 24 N 0.37 1.00 -0.54 4.33 0.05 -1.00 -0.62 116.97 120.57 1buw h TYR 24 Ca 0.04 -0.30 -0.11 0.00 0.05 0.00 0.00 58.73 58.41 1buw h TYR 24 Cb 0.85 -0.21 -0.02 0.00 1.01 0.00 0.00 36.73 38.36 1buw h TYR 24 CO 0.03 1.09 -0.11 0.78 -1.05 0.00 0.00 178.16 178.90 1buw h GLY 25 N 0.86 1.09 0.95 3.88 0.00 -1.01 -0.69 103.07 108.16 1buw h GLY 25 Ca 0.06 -0.88 -0.03 0.00 0.00 0.00 0.00 47.33 46.48 1buw h GLY 25 CO 0.09 0.80 0.15 0.00 0.00 0.00 0.00 176.54 177.58 1buw h ALA 26 N 0.96 0.57 -0.64 3.60 0.00 -1.14 -2.42 119.26 120.19 1buw h ALA 26 Ca 0.14 -0.16 -0.08 0.00 0.00 0.00 0.00 54.91 54.81 1buw h ALA 26 Cb 0.67 -0.17 -0.03 0.00 0.00 0.00 0.00 17.79 18.26 1buw h ALA 26 CO 0.05 0.20 0.09 1.49 0.00 0.00 0.00 179.25 181.09 1buw h GLU 27 N 0.57 1.06 -0.59 0.00 4.81 -0.98 -1.78 114.58 117.67 1buw h GLU 27 Ca 0.14 -0.28 0.00 0.00 -0.13 0.00 0.00 59.36 59.09 1buw h GLU 27 Cb 0.24 -0.13 -0.03 0.00 0.63 0.00 0.00 28.75 29.46 1buw h GLU 27 CO -0.01 0.98 0.37 0.00 -0.73 0.00 0.00 179.01 179.63 1buw h ALA 28 N 1.10 0.75 0.08 2.92 0.00 -0.93 0.72 119.26 123.91 1buw h ALA 28 Ca 0.20 -0.06 -0.00 0.00 0.00 0.00 0.00 54.91 55.04 1buw h ALA 28 Cb 0.44 -0.24 0.00 0.00 0.00 0.00 0.00 17.79 17.99 1buw h ALA 28 CO 0.01 0.21 -0.04 -0.07 0.00 0.00 0.00 179.25 179.36 1buw h LEU 29 N 0.80 -0.10 -0.93 0.00 3.38 -1.24 -0.77 115.31 116.46 1buw h LEU 29 Ca 0.21 -0.09 0.06 0.00 0.09 0.00 0.00 57.88 58.16 1buw h LEU 29 Cb -0.06 0.02 -0.06 0.00 0.09 0.00 0.00 40.66 40.66 1buw h LEU 29 CO -0.04 0.02 0.59 -0.08 0.09 0.00 0.00 178.44 179.02 1buw h GLU 30 N -0.21 1.05 -0.47 1.13 4.81 -1.10 -0.10 114.58 119.68 1buw h GLU 30 Ca -0.01 -0.06 -0.01 0.00 -0.13 0.00 0.00 59.36 59.15 1buw h GLU 30 Cb 0.18 -0.24 -0.02 0.00 0.63 0.00 0.00 28.75 29.30 1buw h GLU 30 CO 0.02 0.69 0.25 0.00 -0.73 0.00 0.00 179.01 179.24 1buw h ARG 31 N 1.08 0.66 -0.20 1.92 3.08 -0.53 -2.35 114.38 118.03 1buw h ARG 31 Ca 0.40 -0.08 -0.02 0.00 0.07 0.00 0.00 59.98 60.35 1buw h ARG 31 Cb 0.16 -0.13 -0.01 0.00 0.08 0.00 0.00 29.97 30.07 1buw h ARG 31 CO -0.17 0.52 0.06 1.98 -1.07 0.00 0.00 179.97 181.29 1buw h MET 32 N 0.62 0.31 -0.71 0.04 4.05 -0.32 -1.82 114.93 117.10 1buw h MET 32 Ca 0.16 -0.07 -0.00 0.00 -0.28 0.00 0.00 59.70 59.51 1buw h MET 32 Cb 0.06 -0.04 -0.03 0.00 -0.80 0.00 0.00 31.60 30.78 1buw h MET 32 CO -0.03 0.43 0.43 0.74 0.23 0.00 0.00 176.91 178.70 1buw h PHE 33 N 0.14 0.93 -0.05 1.39 0.04 -0.96 0.26 116.94 118.69 1buw h PHE 33 Ca 0.06 -0.00 -0.03 0.00 2.80 0.00 0.00 57.97 60.80 1buw h PHE 33 Cb 0.25 -0.31 0.00 0.00 2.20 0.00 0.00 35.95 38.09 1buw h PHE 33 CO 0.01 0.63 -0.09 -0.07 -0.60 0.00 0.00 178.31 178.18 1buw h LEU 34 N 0.96 0.17 -0.63 1.54 3.38 -1.42 -3.20 115.31 116.11 1buw h LEU 34 Ca 0.25 -0.55 -0.15 0.00 0.09 0.00 0.00 57.88 57.52 1buw h LEU 34 Cb -0.03 -0.05 -0.01 0.00 0.09 0.00 0.00 40.66 40.66 1buw h LEU 34 CO -0.05 0.69 -0.62 0.28 0.09 0.00 0.00 178.44 178.83 1buw h SER 35 N -0.35 0.25 -2.46 -0.43 0.02 -1.27 -3.39 113.55 105.93 1buw h SER 35 Ca 0.00 -0.15 -0.59 0.00 -0.84 0.00 0.00 61.79 60.21 1buw h SER 35 Cb 0.66 -0.07 -0.39 0.00 0.14 0.00 0.00 62.40 62.74 1buw h SER 35 CO 0.02 0.81 -0.91 0.49 -1.14 0.00 0.00 176.83 176.10 1buw n PHE 36 N -3.85 -0.15 0.15 3.45 3.72 0.92 -4.99 117.46 116.70 1buw n PHE 36 Ca -0.02 -3.50 0.18 0.00 -0.05 0.00 0.00 57.45 54.06 1buw n PHE 36 Cb 0.63 0.08 0.78 0.00 -0.94 0.00 0.00 39.48 40.03 1buw n PHE 36 CO 0.00 0.00 0.00 -1.35 -0.05 0.00 0.00 176.76 175.36 1buw h PRO 37 N 5.49 0.00 0.00 -1.08 0.11 -1.74 -1.80 132.00 132.98 1buw h PRO 37 Ca 0.24 0.00 -0.00 0.00 0.11 0.00 0.00 66.00 66.34 1buw h PRO 37 Cb 0.88 0.00 -0.00 0.00 0.11 0.00 0.00 31.00 31.99 1buw h PRO 37 CO 0.44 0.00 -0.02 1.79 -0.21 0.00 0.00 178.00 180.00 1buw h THR 38 N 0.00 0.10 0.00 -1.15 1.35 -1.92 -2.43 112.91 108.87 1buw h THR 38 Ca 0.13 -0.31 -0.05 0.00 -0.55 0.00 0.00 66.41 65.63 1buw h THR 38 Cb 0.69 1.28 -0.01 0.00 -1.73 0.00 0.00 68.15 68.38 1buw h THR 38 CO -0.00 0.02 -0.24 0.71 -0.25 0.00 0.00 175.52 175.76 1buw h THR 39 N 0.00 0.78 0.00 6.82 1.35 -1.65 -2.53 112.91 117.67 1buw h THR 39 Ca -0.00 -0.97 -0.00 0.00 -0.55 0.00 0.00 66.41 64.88 1buw h THR 39 Cb 0.27 1.60 -0.00 0.00 -1.73 0.00 0.00 68.15 68.29 1buw h THR 39 CO 0.00 0.23 -0.00 0.11 -0.25 0.00 0.00 175.52 175.61 1buw h LYS 40 N 0.00 0.00 -0.08 4.72 1.57 -1.61 -2.50 116.57 118.66 1buw h LYS 40 Ca -0.00 0.00 0.02 0.00 -1.87 0.00 0.00 60.65 58.80 1buw h LYS 40 Cb 0.58 0.00 -0.00 0.00 0.08 0.00 0.00 32.23 32.88 1buw h LYS 40 CO 0.03 0.00 0.14 1.79 -0.57 0.00 0.00 179.45 180.85 1buw h THR 41 N 0.00 0.30 0.00 -0.16 1.35 -1.63 -0.56 112.91 112.20 1buw h THR 41 Ca -0.00 0.00 0.00 0.00 -0.55 0.00 0.00 66.41 65.86 1buw h THR 41 Cb 0.01 0.88 0.00 0.00 -1.73 0.00 0.00 68.15 67.30 1buw h THR 41 CO 0.00 0.00 -0.13 -1.22 -0.25 0.00 0.00 175.52 173.92 1buw n TYR 42 N -3.50 0.10 -2.77 4.73 4.02 -0.94 -4.22 117.16 114.58 1buw n TYR 42 Ca -0.01 0.03 -0.23 0.00 -0.01 0.00 0.00 57.90 57.68 1buw n TYR 42 Cb 0.24 -0.49 -0.01 0.00 -0.02 0.00 0.00 39.34 39.05 1buw n TYR 42 CO 0.00 0.00 0.00 1.19 -1.01 0.00 0.00 176.86 177.04 1buw n PHE 43 N -1.59 2.91 0.25 -0.72 3.01 -0.22 -4.90 117.46 116.20 1buw n PHE 43 Ca 0.06 -3.50 0.11 0.00 1.01 0.00 0.00 57.45 55.13 1buw n PHE 43 Cb 0.35 -0.32 0.66 0.00 -0.01 0.00 0.00 39.48 40.16 1buw n PHE 43 CO 0.00 0.00 0.00 -1.00 1.01 0.00 0.00 176.76 176.77 1buw h PRO 44 N 2.84 0.00 -0.06 -1.08 0.13 -1.73 -2.22 132.00 129.88 1buw h PRO 44 Ca 0.16 0.00 0.00 0.00 -0.87 0.00 0.00 66.00 65.29 1buw h PRO 44 Cb 0.81 0.00 0.00 0.00 0.13 0.00 0.00 31.00 31.94 1buw h PRO 44 CO 0.74 0.15 0.00 -2.39 -0.23 0.00 0.00 178.00 176.28 1buw n HIS 45 N -3.73 0.07 -3.95 1.56 1.44 -1.26 -4.90 115.22 104.45 1buw n HIS 45 Ca -0.02 -0.03 -0.33 0.00 -2.01 0.00 0.00 57.72 55.33 1buw n HIS 45 Cb 0.26 0.00 -0.05 0.00 0.12 0.00 0.00 29.99 30.32 1buw n HIS 45 CO 0.00 0.00 0.00 -0.06 -2.81 0.00 0.00 176.34 173.47 1buw s PHE 46 N -1.93 3.48 -0.46 -1.40 0.40 -0.84 -5.06 117.98 112.17 1buw s PHE 46 Ca 0.36 0.30 -0.23 0.00 -0.60 0.00 0.00 56.93 56.75 1buw s PHE 46 Cb 0.18 -1.79 0.03 0.00 0.51 0.00 0.00 43.02 41.95 1buw s PHE 46 CO 0.29 0.62 0.81 0.34 0.70 0.00 0.00 175.22 177.98 1buw s ASP 47 N -2.02 6.41 -0.29 1.36 2.15 -1.26 -4.88 116.67 118.13 1buw s ASP 47 Ca 0.28 -0.13 0.11 0.00 0.43 0.00 0.00 52.55 53.25 1buw s ASP 47 Cb -0.13 -2.39 0.78 0.00 -0.30 0.00 0.00 42.92 40.88 1buw s ASP 47 CO 0.20 -0.96 1.79 0.18 -0.17 0.00 0.00 175.17 176.21 1buw n LEU 48 N 6.81 5.98 -4.81 -1.34 4.77 -1.26 -4.49 117.00 122.66 1buw n LEU 48 Ca 0.02 -3.08 -0.31 0.00 -0.03 0.00 0.00 56.01 52.61 1buw n LEU 48 Cb 0.48 -0.72 0.05 0.00 -2.33 0.00 0.00 43.42 40.89 1buw n LEU 48 CO 0.60 0.73 0.71 -0.94 -1.33 0.00 0.00 177.39 177.16 1buw s SER 49 N -0.90 5.38 0.14 -1.43 1.04 -1.26 -4.92 113.70 111.75 1buw s SER 49 Ca 0.55 1.66 -0.32 0.00 0.48 0.00 0.00 55.95 58.31 1buw s SER 49 Cb 0.43 -2.50 -0.12 0.00 0.10 0.00 0.00 66.02 63.93 1buw s SER 49 CO 0.15 -1.44 1.76 1.57 0.98 0.00 0.00 173.24 176.25 1buw n HIS 50 N -3.01 2.57 -0.94 5.02 -0.00 -1.26 -1.03 115.22 116.57 1buw n HIS 50 Ca 0.08 -0.01 0.00 0.00 0.46 0.00 0.00 57.72 58.25 1buw n HIS 50 Cb 0.53 -2.68 0.00 0.00 -0.12 0.00 0.00 29.99 27.73 1buw n HIS 50 CO 0.00 0.00 0.00 0.41 0.46 0.00 0.00 176.34 177.21 1buw n GLY 51 N 4.02 0.62 3.56 1.57 0.00 -1.26 -5.00 105.19 108.70 1buw n GLY 51 Ca 0.18 0.00 -0.47 0.00 0.00 0.00 0.00 46.02 45.73 1buw n GLY 51 CO 0.00 0.00 0.00 -1.26 0.00 0.00 0.00 173.32 172.06 1buw n SER 52 N 0.00 0.97 -0.14 1.61 2.88 -0.20 -4.86 113.62 113.88 1buw n SER 52 Ca 0.00 1.16 -0.08 0.00 -1.33 0.00 0.00 58.87 58.62 1buw n SER 52 Cb 0.00 -1.22 0.06 0.00 -0.75 0.00 0.00 64.21 62.31 1buw n SER 52 CO 0.00 0.00 0.00 0.00 -1.23 0.00 0.00 175.04 173.81 1buw h ALA 53 N 2.34 0.85 -0.61 -1.46 0.00 -1.89 -2.38 119.26 116.11 1buw h ALA 53 Ca -0.39 -0.35 -0.06 0.00 0.00 0.00 0.00 54.91 54.11 1buw h ALA 53 Cb 1.35 -0.18 -0.02 0.00 0.00 0.00 0.00 17.79 18.94 1buw h ALA 53 CO 0.63 0.64 0.13 1.96 0.00 0.00 0.00 179.25 182.62 1buw h GLN 54 N 0.80 0.99 -0.35 0.00 4.20 -1.89 0.28 115.11 119.14 1buw h GLN 54 Ca 0.12 -0.25 -0.05 0.00 0.06 0.00 0.00 58.65 58.54 1buw h GLN 54 Cb 0.67 -0.12 -0.01 0.00 0.30 0.00 0.00 27.48 28.31 1buw h GLN 54 CO 0.05 0.91 0.02 0.28 -0.67 0.00 0.00 178.83 179.42 1buw h VAL 55 N 0.90 1.25 -0.05 -0.54 2.07 -1.75 0.11 116.25 118.24 1buw h VAL 55 Ca 0.19 -0.93 0.02 0.00 0.82 0.00 0.00 66.70 66.80 1buw h VAL 55 Cb 0.38 1.17 -0.03 0.00 -1.52 0.00 0.00 31.29 31.28 1buw h VAL 55 CO 0.01 0.31 -0.11 0.50 0.02 0.00 0.00 177.57 178.30 1buw h LYS 56 N 0.43 -0.16 -0.78 1.57 1.63 -1.32 0.56 116.57 118.51 1buw h LYS 56 Ca 0.10 0.01 0.02 0.00 -0.85 0.00 0.00 60.65 59.93 1buw h LYS 56 Cb 0.42 0.04 -0.04 0.00 -0.60 0.00 0.00 32.23 32.05 1buw h LYS 56 CO 0.01 -0.10 0.51 0.78 -3.45 0.00 0.00 179.45 177.20 1buw h GLY 57 N -0.16 1.11 1.10 5.01 0.00 -0.83 -2.65 103.07 106.66 1buw h GLY 57 Ca 0.06 -0.39 -0.15 0.00 0.00 0.00 0.00 47.33 46.84 1buw h GLY 57 CO -0.14 0.36 -0.34 0.84 0.00 0.00 0.00 176.54 177.26 1buw h HIS 58 N 1.01 1.10 -0.21 5.60 -0.00 -0.13 -2.84 115.15 119.69 1buw h HIS 58 Ca 0.30 -0.32 0.01 0.00 -0.00 0.00 0.00 60.37 60.36 1buw h HIS 58 Cb -0.06 -0.23 -0.01 0.00 -0.00 0.00 0.00 27.41 27.11 1buw h HIS 58 CO -0.02 1.14 0.14 0.78 -0.00 0.00 0.00 177.93 179.96 1buw h GLY 59 N 0.74 0.27 0.91 5.26 0.00 0.36 -1.88 103.07 108.72 1buw h GLY 59 Ca 0.07 -0.10 -0.05 0.00 0.00 0.00 0.00 47.33 47.25 1buw h GLY 59 CO 0.09 0.09 0.01 1.70 0.00 0.00 0.00 176.54 178.43 1buw h LYS 60 N 0.25 0.61 -0.44 4.80 3.64 -1.24 -2.20 116.57 121.99 1buw h LYS 60 Ca 0.08 -0.19 -0.03 0.00 -1.27 0.00 0.00 60.65 59.24 1buw h LYS 60 Cb 0.01 -0.06 -0.02 0.00 -0.41 0.00 0.00 32.23 31.75 1buw h LYS 60 CO -0.02 0.72 0.15 0.87 -2.27 0.00 0.00 179.45 178.91 1buw h LYS 61 N 0.42 0.68 0.18 1.90 1.57 -1.19 -1.20 116.57 118.92 1buw h LYS 61 Ca 0.10 -0.14 0.00 0.00 -1.87 0.00 0.00 60.65 58.74 1buw h LYS 61 Cb 0.44 -0.10 -0.01 0.00 0.08 0.00 0.00 32.23 32.63 1buw h LYS 61 CO 0.02 0.64 -0.15 0.28 -0.57 0.00 0.00 179.45 179.67 1buw h VAL 62 N 0.58 0.68 -0.80 0.50 2.07 -1.38 -0.89 116.25 117.00 1buw h VAL 62 Ca 0.15 0.00 0.04 0.00 0.82 0.00 0.00 66.70 67.71 1buw h VAL 62 Cb 0.24 0.68 -0.05 0.00 -1.52 0.00 0.00 31.29 30.63 1buw h VAL 62 CO -0.01 0.00 0.50 0.00 0.02 0.00 0.00 177.57 178.09 1buw h ALA 63 N 0.46 1.07 -0.84 1.67 0.00 -1.37 -0.24 119.26 120.00 1buw h ALA 63 Ca -0.01 -0.02 -0.02 0.00 0.00 0.00 0.00 54.91 54.87 1buw h ALA 63 Cb 0.31 -0.25 -0.04 0.00 0.00 0.00 0.00 17.79 17.81 1buw h ALA 63 CO -0.02 0.29 0.47 -0.44 0.00 0.00 0.00 179.25 179.55 1buw h ASP 64 N 0.96 1.05 -0.84 0.00 3.32 -0.95 0.27 116.42 120.23 1buw h ASP 64 Ca 0.33 -0.10 -0.03 0.00 0.02 0.00 0.00 57.03 57.26 1buw h ASP 64 Cb 0.07 -0.27 -0.04 0.00 0.22 0.00 0.00 39.33 39.31 1buw h ASP 64 CO -0.13 0.84 0.41 0.00 -1.72 0.00 0.00 179.24 178.64 1buw h ALA 65 N 1.25 1.13 -0.42 3.45 0.00 -0.06 -1.44 119.26 123.17 1buw h ALA 65 Ca 0.30 -0.16 -0.08 0.00 0.00 0.00 0.00 54.91 54.96 1buw h ALA 65 Cb 0.02 -0.33 -0.01 0.00 0.00 0.00 0.00 17.79 17.46 1buw h ALA 65 CO -0.05 0.66 -0.07 -0.07 0.00 0.00 0.00 179.25 179.72 1buw h LEU 66 N 1.20 0.79 -0.62 0.00 3.38 -0.13 0.20 115.31 120.13 1buw h LEU 66 Ca 0.29 -0.35 0.07 0.00 0.09 0.00 0.00 57.88 57.98 1buw h LEU 66 Cb 0.11 -0.21 -0.06 0.00 0.09 0.00 0.00 40.66 40.59 1buw h LEU 66 CO -0.04 0.95 0.31 0.74 0.09 0.00 0.00 178.44 180.49 1buw h THR 67 N 0.61 0.91 -0.76 0.22 2.02 -0.70 -0.02 112.91 115.20 1buw h THR 67 Ca 0.11 -0.20 -0.05 0.00 0.77 0.00 0.00 66.41 67.05 1buw h THR 67 Cb 0.59 0.29 -0.03 0.00 -1.74 0.00 0.00 68.15 67.25 1buw h THR 67 CO 0.03 0.10 0.27 -1.13 0.37 0.00 0.00 175.52 175.17 1buw h ASN 68 N 0.57 1.06 -0.51 4.18 -0.73 -0.99 -2.28 115.58 116.88 1buw h ASN 68 Ca 0.29 -0.18 -0.03 0.00 1.87 0.00 0.00 56.30 58.25 1buw h ASN 68 Cb 0.24 -0.28 -0.02 0.00 0.27 0.00 0.00 38.32 38.53 1buw h ASN 68 CO -0.21 0.96 0.19 0.00 -0.37 0.00 0.00 177.43 178.00 1buw h ALA 69 N 1.19 0.67 -0.89 1.57 0.00 0.18 -2.11 119.26 119.86 1buw h ALA 69 Ca 0.25 -0.17 0.03 0.00 0.00 0.00 0.00 54.91 55.03 1buw h ALA 69 Cb 0.25 -0.20 -0.05 0.00 0.00 0.00 0.00 17.79 17.79 1buw h ALA 69 CO -0.02 0.29 0.59 0.28 0.00 0.00 0.00 179.25 180.39 1buw h VAL 70 N 0.69 1.16 0.00 0.00 2.07 -0.77 0.66 116.25 120.05 1buw h VAL 70 Ca 0.17 -0.39 0.00 0.00 0.82 0.00 0.00 66.70 67.30 1buw h VAL 70 Cb 0.22 -0.07 0.00 0.00 -1.52 0.00 0.00 31.29 29.92 1buw h VAL 70 CO -0.01 0.21 0.00 0.00 0.02 0.00 0.00 177.57 177.78 1buw h ALA 71 N 1.47 1.00 -0.27 1.67 0.00 -1.16 -3.20 119.26 118.77 1buw h ALA 71 Ca 0.35 0.00 -0.22 0.00 0.00 0.00 0.00 54.91 55.04 1buw h ALA 71 Cb 0.01 0.00 -0.24 0.00 0.00 0.00 0.00 17.79 17.56 1buw h ALA 71 CO -0.10 0.00 -0.76 0.72 0.00 0.00 0.00 179.25 179.11 1buw n HIS 72 N -2.95 0.96 0.12 0.00 -0.00 -0.49 -4.85 115.22 108.01 1buw n HIS 72 Ca 0.02 -1.62 0.19 0.00 -0.00 0.00 0.00 57.72 56.31 1buw n HIS 72 Cb 0.36 -0.26 0.76 0.00 -0.00 0.00 0.00 29.99 30.85 1buw n HIS 72 CO 0.00 0.00 0.00 -0.24 -0.00 0.00 0.00 176.34 176.10 1buw h VAL 73 N 2.90 0.51 -0.02 1.59 3.04 -0.92 0.35 116.25 123.70 1buw h VAL 73 Ca 0.05 0.00 0.00 0.00 -1.01 0.00 0.00 66.70 65.74 1buw h VAL 73 Cb 1.34 0.75 0.00 0.00 -2.01 0.00 0.00 31.29 31.37 1buw h VAL 73 CO 0.26 0.00 -0.15 0.47 -1.01 0.00 0.00 177.57 177.14 1buw n ASP 74 N -3.92 2.11 -2.68 3.17 8.00 -1.26 -4.44 116.55 117.53 1buw n ASP 74 Ca 0.06 -1.60 -0.08 0.00 0.71 0.00 0.00 54.79 53.88 1buw n ASP 74 Cb 0.50 0.13 0.06 0.00 -0.02 0.00 0.00 41.12 41.79 1buw n ASP 74 CO 0.00 0.00 0.00 -0.67 -0.39 0.00 0.00 177.20 176.14 1buw n ASP 75 N 0.44 0.42 -0.02 -2.24 2.03 0.11 -5.00 116.55 112.29 1buw n ASP 75 Ca 0.14 -2.59 -0.11 0.00 0.52 0.00 0.00 54.79 52.75 1buw n ASP 75 Cb 0.47 -0.05 -0.05 0.00 -0.72 0.00 0.00 41.12 40.77 1buw n ASP 75 CO 0.00 0.00 0.00 0.24 -1.92 0.00 0.00 177.20 175.52 1buw h MET 76 N 2.65 0.19 -0.70 -0.67 2.86 -1.50 -2.88 114.93 114.88 1buw h MET 76 Ca -0.16 -0.02 0.15 0.00 -2.06 0.00 0.00 59.70 57.62 1buw h MET 76 Cb 1.22 -0.04 -0.12 0.00 0.06 0.00 0.00 31.60 32.72 1buw h MET 76 CO 0.31 0.16 0.04 -1.35 1.06 0.00 0.00 176.91 177.13 1buw h PRO 77 N 0.17 0.14 -0.20 -0.22 0.11 -1.94 0.14 132.00 130.20 1buw h PRO 77 Ca 0.05 -0.01 -0.08 0.00 0.11 0.00 0.00 66.00 66.08 1buw h PRO 77 Cb 0.02 -0.03 -0.00 0.00 0.11 0.00 0.00 31.00 31.09 1buw h PRO 77 CO -0.01 0.09 -0.18 -0.91 -0.21 0.00 0.00 178.00 176.79 1buw h ASN 78 N 0.14 0.50 -0.52 -2.05 2.35 -1.94 -2.46 115.58 111.59 1buw h ASN 78 Ca 0.38 -0.47 -0.08 0.00 -0.55 0.00 0.00 56.30 55.58 1buw h ASN 78 Cb 0.65 -0.14 -0.02 0.00 0.05 0.00 0.00 38.32 38.86 1buw h ASN 78 CO -0.58 0.86 0.03 0.00 -1.65 0.00 0.00 177.43 176.08 1buw h ALA 79 N 0.65 0.98 -0.64 -0.83 0.00 -1.16 -3.20 119.26 115.06 1buw h ALA 79 Ca 0.03 -0.28 0.00 0.00 0.00 0.00 0.00 54.91 54.66 1buw h ALA 79 Cb 0.71 -0.22 0.00 0.00 0.00 0.00 0.00 17.79 18.28 1buw h ALA 79 CO 0.04 0.63 0.00 1.28 0.00 0.00 0.00 179.25 181.20 1buw n LEU 80 N -4.20 3.56 -0.28 0.00 4.77 0.44 -4.64 117.00 116.64 1buw n LEU 80 Ca 0.03 -1.76 0.08 0.00 -0.03 0.00 0.00 56.01 54.34 1buw n LEU 80 Cb 0.31 -0.43 0.23 0.00 -2.33 0.00 0.00 43.42 41.21 1buw n LEU 80 CO 0.43 0.88 1.04 0.77 -1.33 0.00 0.00 177.39 179.17 1buw h SER 81 N 3.95 0.33 -0.72 -1.43 4.64 -1.43 0.17 113.55 119.07 1buw h SER 81 Ca 0.00 0.12 -0.06 0.00 -0.47 0.00 0.00 61.79 61.38 1buw h SER 81 Cb 0.90 0.09 -0.03 0.00 -0.31 0.00 0.00 62.40 63.05 1buw h SER 81 CO 0.00 0.09 0.20 0.00 -0.87 0.00 0.00 176.83 176.25 1buw h ALA 82 N 1.61 0.98 -0.12 5.18 0.00 -1.86 -1.34 119.26 123.71 1buw h ALA 82 Ca 0.47 -0.24 -0.12 0.00 0.00 0.00 0.00 54.91 55.02 1buw h ALA 82 Cb 0.77 -0.28 -0.01 0.00 0.00 0.00 0.00 17.79 18.27 1buw h ALA 82 CO -0.44 0.67 -0.44 -0.07 0.00 0.00 0.00 179.25 178.96 1buw h LEU 83 N 1.08 0.31 -0.37 0.00 3.38 -1.30 -2.27 115.31 116.16 1buw h LEU 83 Ca 0.23 -0.14 -0.04 0.00 0.09 0.00 0.00 57.88 58.02 1buw h LEU 83 Cb 0.34 -0.09 -0.01 0.00 0.09 0.00 0.00 40.66 40.99 1buw h LEU 83 CO -0.00 0.72 0.07 -1.28 0.09 0.00 0.00 178.44 178.04 1buw h SER 84 N 0.24 0.57 -0.41 -0.43 0.87 -0.46 -1.78 113.55 112.15 1buw h SER 84 Ca 0.02 -0.25 0.05 0.00 -1.23 0.00 0.00 61.79 60.38 1buw h SER 84 Cb 0.88 -0.15 -0.04 0.00 -0.44 0.00 0.00 62.40 62.64 1buw h SER 84 CO 0.07 0.67 0.15 -0.78 -0.53 0.00 0.00 176.83 176.41 1buw h ASP 85 N 0.45 0.17 0.12 6.23 3.58 -1.01 0.05 116.42 126.00 1buw h ASP 85 Ca 0.11 0.04 -0.01 0.00 0.42 0.00 0.00 57.03 57.60 1buw h ASP 85 Cb 0.34 0.02 0.00 0.00 1.72 0.00 0.00 39.33 41.41 1buw h ASP 85 CO 0.00 0.13 -0.06 0.25 -2.88 0.00 0.00 179.24 176.69 1buw h LEU 86 N 0.32 -0.13 0.11 2.28 5.85 -1.26 -1.69 115.31 120.79 1buw h LEU 86 Ca 0.19 -0.14 -0.28 0.00 0.84 0.00 0.00 57.88 58.50 1buw h LEU 86 Cb 0.17 0.03 0.01 0.00 0.37 0.00 0.00 40.66 41.24 1buw h LEU 86 CO -0.19 0.06 -1.24 0.45 -0.34 0.00 0.00 178.44 177.18 1buw h HIS 87 N -0.32 0.54 0.06 1.25 3.86 -1.19 0.31 115.15 119.66 1buw h HIS 87 Ca -0.02 -0.39 -0.23 0.00 -1.16 0.00 0.00 60.37 58.57 1buw h HIS 87 Cb 0.26 -0.03 -0.02 0.00 1.06 0.00 0.00 27.41 28.69 1buw h HIS 87 CO -0.02 1.29 -1.24 0.00 0.86 0.00 0.00 177.93 178.83 1buw h ALA 88 N 0.56 0.21 0.00 2.45 0.00 -0.87 -0.58 119.26 121.03 1buw h ALA 88 Ca -0.14 -1.09 -0.14 0.00 0.00 0.00 0.00 54.91 53.54 1buw h ALA 88 Cb 1.96 0.53 -0.02 0.00 0.00 0.00 0.00 17.79 20.26 1buw h ALA 88 CO 0.21 0.72 -0.78 1.25 0.00 0.00 0.00 179.25 180.65 1buw h HIS 89 N -0.61 0.00 0.00 0.00 -0.00 -1.43 -3.33 115.15 109.78 1buw h HIS 89 Ca -0.29 0.00 -0.12 0.00 -0.00 0.00 0.00 60.37 59.96 1buw h HIS 89 Cb 1.53 0.00 -0.02 0.00 -0.00 0.00 0.00 27.41 28.92 1buw h HIS 89 CO 0.13 1.23 -0.64 -0.22 -0.00 0.00 0.00 177.93 178.43 1buw h LYS 90 N -1.00 0.00 0.00 5.26 3.64 -1.16 -3.39 116.57 119.92 1buw h LYS 90 Ca -0.21 0.00 -0.22 0.00 -1.27 0.00 0.00 60.65 58.95 1buw h LYS 90 Cb 1.14 0.00 -0.03 0.00 -0.41 0.00 0.00 32.23 32.93 1buw h LYS 90 CO -0.13 0.96 -1.18 -0.07 -2.27 0.00 0.00 179.45 176.76 1buw h LEU 91 N -1.00 0.00 -1.94 5.20 3.38 -0.53 -3.49 115.31 116.94 1buw h LEU 91 Ca -0.18 0.00 -0.36 0.00 0.09 0.00 0.00 57.88 57.44 1buw h LEU 91 Cb 1.12 0.00 0.12 0.00 0.09 0.00 0.00 40.66 42.00 1buw h LEU 91 CO -0.11 0.93 -0.82 0.54 0.09 0.00 0.00 178.44 179.07 1buw n ARG 92 N -3.22 -4.90 -2.13 1.13 1.74 -0.71 -4.92 116.66 103.66 1buw n ARG 92 Ca -0.05 0.74 -0.42 0.00 -0.77 0.00 0.00 57.85 57.34 1buw n ARG 92 Cb 0.95 -5.48 -0.03 0.00 -1.02 0.00 0.00 32.46 26.88 1buw n ARG 92 CO 0.00 0.00 0.00 0.08 -1.52 0.00 0.00 177.63 176.19 1buw s VAL 93 N -3.49 3.58 0.20 1.55 1.01 -0.31 -4.96 120.40 117.98 1buw s VAL 93 Ca 0.11 0.91 -0.32 0.00 0.00 0.00 0.00 61.98 62.68 1buw s VAL 93 Cb -0.02 -3.59 -0.12 0.00 0.00 0.00 0.00 36.38 32.66 1buw s VAL 93 CO 0.77 -0.03 1.70 -0.62 0.00 0.00 0.00 175.10 176.93 1buw s ASP 94 N 2.33 6.41 0.55 3.32 -1.08 -1.26 -4.87 116.67 122.08 1buw s ASP 94 Ca 0.67 2.82 0.30 0.00 -0.52 0.00 0.00 52.55 55.83 1buw s ASP 94 Cb -0.33 -2.60 1.46 0.00 -1.46 0.00 0.00 42.92 40.00 1buw s ASP 94 CO 0.27 -0.95 1.89 -0.65 0.52 0.00 0.00 175.17 176.26 1buw h PRO 95 N 6.87 0.00 0.00 4.34 0.11 -1.97 -1.53 132.00 139.83 1buw h PRO 95 Ca -0.43 0.00 -0.00 0.00 0.11 0.00 0.00 66.00 65.68 1buw h PRO 95 Cb 1.20 0.00 -0.00 0.00 0.11 0.00 0.00 31.00 32.31 1buw h PRO 95 CO 0.95 0.00 -0.00 -0.24 -0.21 0.00 0.00 178.00 178.50 1buw h VAL 96 N 0.00 0.98 -0.00 3.15 3.04 -2.02 -2.11 116.25 119.28 1buw h VAL 96 Ca 0.34 -0.01 -0.03 0.00 -1.01 0.00 0.00 66.70 65.99 1buw h VAL 96 Cb 1.49 1.01 -0.01 0.00 -2.01 0.00 0.00 31.29 31.77 1buw h VAL 96 CO -0.00 0.00 -0.16 0.78 -1.01 0.00 0.00 177.57 177.18 1buw h ASN 97 N 0.00 0.01 -0.03 3.17 4.21 -1.65 -2.42 115.58 118.87 1buw h ASN 97 Ca -0.00 -0.00 -0.14 0.00 1.21 0.00 0.00 56.30 57.37 1buw h ASN 97 Cb 0.01 -0.00 -0.01 0.00 -1.12 0.00 0.00 38.32 37.19 1buw h ASN 97 CO 0.00 0.17 -0.45 -0.26 -1.29 0.00 0.00 177.43 175.60 1buw h PHE 98 N 0.01 0.70 -0.35 1.19 -1.00 -1.55 -1.89 116.94 114.05 1buw h PHE 98 Ca -0.00 -0.22 -0.10 0.00 2.81 0.00 0.00 57.97 60.46 1buw h PHE 98 Cb 0.29 -0.14 -0.01 0.00 3.61 0.00 0.00 35.95 39.69 1buw h PHE 98 CO 0.00 0.93 -0.21 0.87 -1.61 0.00 0.00 178.31 178.29 1buw h LYS 99 N 0.46 0.67 0.11 1.51 1.57 -1.49 -1.16 116.57 118.25 1buw h LYS 99 Ca 0.03 -0.25 -0.01 0.00 -1.87 0.00 0.00 60.65 58.55 1buw h LYS 99 Cb 0.97 -0.04 0.00 0.00 0.08 0.00 0.00 32.23 33.24 1buw h LYS 99 CO 0.09 0.82 -0.05 -0.07 -0.57 0.00 0.00 179.45 179.67 1buw h LEU 100 N 0.59 -0.13 -0.52 2.94 3.38 -1.30 -1.99 115.31 118.27 1buw h LEU 100 Ca 0.09 -0.24 -0.00 0.00 0.09 0.00 0.00 57.88 57.82 1buw h LEU 100 Cb 0.67 0.03 -0.03 0.00 0.09 0.00 0.00 40.66 41.43 1buw h LEU 100 CO 0.05 0.17 0.31 0.25 0.09 0.00 0.00 178.44 179.31 1buw h LEU 101 N -0.44 0.63 -0.72 1.67 5.85 -1.30 -1.05 115.31 119.95 1buw h LEU 101 Ca -0.02 -0.06 0.08 0.00 0.84 0.00 0.00 57.88 58.72 1buw h LEU 101 Cb 0.36 -0.16 -0.07 0.00 0.37 0.00 0.00 40.66 41.16 1buw h LEU 101 CO 0.03 0.51 0.39 0.28 -0.34 0.00 0.00 178.44 179.31 1buw h SER 102 N 0.70 0.55 -0.19 1.25 0.02 -1.22 0.29 113.55 114.95 1buw h SER 102 Ca 0.19 0.05 -0.02 0.00 -0.84 0.00 0.00 61.79 61.16 1buw h SER 102 Cb 0.00 -0.06 -0.01 0.00 0.14 0.00 0.00 62.40 62.47 1buw h SER 102 CO -0.03 0.33 0.05 -0.74 -1.14 0.00 0.00 176.83 175.30 1buw h HIS 103 N 0.68 0.32 -0.03 3.45 -0.00 -0.99 -1.32 115.15 117.26 1buw h HIS 103 Ca 0.34 -0.04 -0.04 0.00 -0.00 0.00 0.00 60.37 60.63 1buw h HIS 103 Cb 0.29 -0.09 -0.01 0.00 -0.00 0.00 0.00 27.41 27.60 1buw h HIS 103 CO -0.08 0.42 -0.17 0.00 -0.00 0.00 0.00 177.93 178.10 1buw h LEU 105 N 0.05 0.28 -1.03 0.00 3.38 -0.09 -2.27 115.31 115.64 1buw h LEU 105 Ca 0.01 -0.38 0.01 0.00 0.09 0.00 0.00 57.88 57.61 1buw h LEU 105 Cb 0.34 -0.08 -0.05 0.00 0.09 0.00 0.00 40.66 40.96 1buw h LEU 105 CO 0.02 0.60 0.66 -0.07 0.09 0.00 0.00 178.44 179.74 1buw h LEU 106 N -0.04 1.13 -0.66 1.67 3.38 -0.63 -1.90 115.31 118.26 1buw h LEU 106 Ca 0.03 -0.03 -0.04 0.00 0.09 0.00 0.00 57.88 57.94 1buw h LEU 106 Cb 0.48 -0.28 -0.03 0.00 0.09 0.00 0.00 40.66 40.93 1buw h LEU 106 CO 0.02 0.81 0.27 0.58 0.09 0.00 0.00 178.44 180.21 1buw h VAL 107 N 1.33 1.24 -0.24 1.22 2.07 -1.09 -0.85 116.25 119.93 1buw h VAL 107 Ca 0.37 -0.72 0.00 0.00 0.82 0.00 0.00 66.70 67.16 1buw h VAL 107 Cb -0.13 0.49 -0.01 0.00 -1.52 0.00 0.00 31.29 30.11 1buw h VAL 107 CO -0.09 0.29 0.15 0.74 0.02 0.00 0.00 177.57 178.68 1buw h THR 108 N 0.92 1.08 -0.42 2.57 2.02 -0.97 -1.37 112.91 116.75 1buw h THR 108 Ca 0.22 -0.16 -0.05 0.00 0.77 0.00 0.00 66.41 67.19 1buw h THR 108 Cb 0.19 0.76 -0.02 0.00 -1.74 0.00 0.00 68.15 67.34 1buw h THR 108 CO -0.02 0.07 0.07 -0.07 0.37 0.00 0.00 175.52 175.94 1buw h LEU 109 N 0.31 0.66 -0.94 2.58 3.38 -1.19 -1.20 115.31 118.91 1buw h LEU 109 Ca 0.09 -0.26 0.01 0.00 0.09 0.00 0.00 57.88 57.81 1buw h LEU 109 Cb -0.01 -0.17 -0.05 0.00 0.09 0.00 0.00 40.66 40.52 1buw h LEU 109 CO -0.02 0.75 0.62 0.00 0.09 0.00 0.00 178.44 179.88 1buw h ALA 110 N 0.93 1.19 -0.38 1.53 0.00 -1.02 0.52 119.26 122.03 1buw h ALA 110 Ca 0.13 -0.06 -0.02 0.00 0.00 0.00 0.00 54.91 54.95 1buw h ALA 110 Cb 0.37 -0.38 -0.02 0.00 0.00 0.00 0.00 17.79 17.76 1buw h ALA 110 CO 0.01 0.59 0.14 0.00 0.00 0.00 0.00 179.25 179.99 1buw h ALA 111 N 1.35 0.50 0.03 0.00 0.00 -1.05 -3.20 119.26 116.88 1buw h ALA 111 Ca 0.35 -0.15 -0.29 0.00 0.00 0.00 0.00 54.91 54.82 1buw h ALA 111 Cb -0.14 -0.15 -0.04 0.00 0.00 0.00 0.00 17.79 17.46 1buw h ALA 111 CO -0.08 0.12 -1.60 0.45 0.00 0.00 0.00 179.25 178.14 1buw h HIS 112 N 0.47 0.11 -2.16 0.00 -0.00 -0.83 -3.41 115.15 109.33 1buw h HIS 112 Ca 0.13 -0.08 -0.57 0.00 -0.00 0.00 0.00 60.37 59.85 1buw h HIS 112 Cb 0.21 -0.00 -0.41 0.00 -0.00 0.00 0.00 27.41 27.20 1buw h HIS 112 CO 0.00 1.13 -0.79 1.28 -0.00 0.00 0.00 177.93 179.55 1buw n LEU 113 N -3.19 2.94 -0.37 2.43 4.77 0.18 -4.96 117.00 118.80 1buw n LEU 113 Ca -0.16 -5.33 -0.01 0.00 -0.03 0.00 0.00 56.01 50.48 1buw n LEU 113 Cb 1.03 -0.19 0.13 0.00 -2.33 0.00 0.00 43.42 42.07 1buw n LEU 113 CO 0.46 2.20 1.29 1.55 -1.33 0.00 0.00 177.39 181.56 1buw h PRO 114 N 3.55 1.27 -0.65 3.23 0.13 -1.73 -0.87 132.00 136.93 1buw h PRO 114 Ca 0.14 -0.08 -0.09 0.00 -0.87 0.00 0.00 66.00 65.11 1buw h PRO 114 Cb 0.69 -0.29 -0.02 0.00 0.13 0.00 0.00 31.00 31.51 1buw h PRO 114 CO 0.71 0.84 0.06 0.00 -0.23 0.00 0.00 178.00 179.39 1buw h ALA 115 N 1.40 0.89 0.00 -0.56 0.00 -1.92 -2.97 119.26 116.09 1buw h ALA 115 Ca 0.38 -0.29 -0.10 0.00 0.00 0.00 0.00 54.91 54.90 1buw h ALA 115 Cb -0.08 -0.24 -0.01 0.00 0.00 0.00 0.00 17.79 17.45 1buw h ALA 115 CO -0.10 0.67 -0.47 0.93 0.00 0.00 0.00 179.25 180.28 1buw h GLU 116 N 1.01 0.00 -3.32 0.00 3.07 -1.88 -3.39 114.58 110.07 1buw h GLU 116 Ca 0.19 0.00 -0.63 0.00 -0.50 0.00 0.00 59.36 58.42 1buw h GLU 116 Cb 0.49 0.00 0.02 0.00 -0.84 0.00 0.00 28.75 28.42 1buw h GLU 116 CO 0.02 0.47 3.47 0.34 -1.40 0.00 0.00 179.01 181.91 1buw n PHE 117 N -3.37 2.45 -2.02 4.33 7.35 -0.36 -4.77 117.46 121.07 1buw n PHE 117 Ca 0.01 -2.85 -0.29 0.00 -0.76 0.00 0.00 57.45 53.56 1buw n PHE 117 Cb 0.64 -2.35 0.06 0.00 0.35 0.00 0.00 39.48 38.18 1buw n PHE 117 CO 0.00 0.00 0.00 0.95 -0.76 0.00 0.00 176.76 176.95 1buw s THR 118 N 2.67 3.06 0.23 -2.13 -4.23 -1.26 -4.79 115.64 109.19 1buw s THR 118 Ca 0.60 0.20 -0.07 0.00 -1.18 0.00 0.00 61.69 61.25 1buw s THR 118 Cb 0.16 -3.32 0.20 0.00 1.34 0.00 0.00 72.50 70.88 1buw s THR 118 CO -0.05 -0.39 1.71 -0.65 -0.54 0.00 0.00 174.62 174.69 1buw h PRO 119 N -0.65 0.30 -0.67 3.99 0.11 -1.99 0.20 132.00 133.30 1buw h PRO 119 Ca -0.45 -0.02 -0.06 0.00 0.11 0.00 0.00 66.00 65.58 1buw h PRO 119 Cb 1.28 -0.07 -0.03 0.00 0.11 0.00 0.00 31.00 32.29 1buw h PRO 119 CO 0.63 0.20 0.17 0.00 -0.21 0.00 0.00 178.00 178.80 1buw h ALA 120 N 1.53 0.88 -0.32 -0.75 0.00 -1.96 -1.08 119.26 117.56 1buw h ALA 120 Ca 0.37 -0.24 -0.18 0.00 0.00 0.00 0.00 54.91 54.86 1buw h ALA 120 Cb 0.57 -0.26 -0.00 0.00 0.00 0.00 0.00 17.79 18.10 1buw h ALA 120 CO -0.43 0.59 -0.49 0.28 0.00 0.00 0.00 179.25 179.21 1buw h VAL 121 N 1.00 1.27 -0.19 0.00 2.07 -1.67 -1.68 116.25 117.06 1buw h VAL 121 Ca 0.21 -1.67 0.03 0.00 0.82 0.00 0.00 66.70 66.10 1buw h VAL 121 Cb 0.35 1.54 -0.03 0.00 -1.52 0.00 0.00 31.29 31.63 1buw h VAL 121 CO 0.00 0.55 -0.02 -0.74 0.02 0.00 0.00 177.57 177.38 1buw h HIS 122 N 0.70 -0.05 -0.62 1.57 6.17 -0.43 0.70 115.15 123.19 1buw h HIS 122 Ca 0.03 0.02 -0.03 0.00 0.71 0.00 0.00 60.37 61.10 1buw h HIS 122 Cb 1.09 0.05 -0.03 0.00 2.52 0.00 0.00 27.41 31.04 1buw h HIS 122 CO 0.07 -0.05 0.28 0.00 0.71 0.00 0.00 177.93 178.93 1buw h ALA 123 N 1.17 0.80 -0.40 5.26 0.00 -1.11 -1.39 119.26 123.60 1buw h ALA 123 Ca 0.09 -0.15 -0.02 0.00 0.00 0.00 0.00 54.91 54.83 1buw h ALA 123 Cb 0.12 -0.24 -0.02 0.00 0.00 0.00 0.00 17.79 17.65 1buw h ALA 123 CO -0.17 0.39 0.16 0.77 0.00 0.00 0.00 179.25 180.40 1buw h SER 124 N 0.86 0.55 -0.44 0.00 0.02 -0.82 -2.12 113.55 111.60 1buw h SER 124 Ca 0.21 -0.17 -0.01 0.00 -0.84 0.00 0.00 61.79 60.98 1buw h SER 124 Cb 0.15 -0.14 -0.02 0.00 0.14 0.00 0.00 62.40 62.53 1buw h SER 124 CO -0.02 0.57 0.24 -0.07 -1.14 0.00 0.00 176.83 176.40 1buw h LEU 125 N 0.50 0.55 -0.06 5.07 3.38 -0.71 -1.01 115.31 123.03 1buw h LEU 125 Ca 0.13 -0.09 0.03 0.00 0.09 0.00 0.00 57.88 58.04 1buw h LEU 125 Cb 0.19 -0.14 -0.03 0.00 0.09 0.00 0.00 40.66 40.76 1buw h LEU 125 CO -0.01 0.49 -0.13 -0.78 0.09 0.00 0.00 178.44 178.10 1buw h ASP 126 N 0.57 -0.39 -0.92 -0.43 1.82 -1.14 0.49 116.42 116.42 1buw h ASP 126 Ca 0.15 0.07 0.02 0.00 -0.39 0.00 0.00 57.03 56.88 1buw h ASP 126 Cb 0.06 0.18 -0.05 0.00 0.68 0.00 0.00 39.33 40.20 1buw h ASP 126 CO -0.02 -0.18 0.60 0.11 -1.61 0.00 0.00 179.24 178.14 1buw h LYS 127 N -0.19 1.18 -0.10 0.28 1.57 -1.16 -1.64 116.57 116.50 1buw h LYS 127 Ca 0.07 -0.07 -0.00 0.00 -1.87 0.00 0.00 60.65 58.77 1buw h LYS 127 Cb 0.28 -0.27 -0.00 0.00 0.08 0.00 0.00 32.23 32.32 1buw h LYS 127 CO -0.17 0.78 0.05 0.35 -0.57 0.00 0.00 179.45 179.89 1buw h PHE 128 N 1.21 0.14 -0.38 -1.35 3.57 -0.59 -0.83 116.94 118.72 1buw h PHE 128 Ca 0.34 -0.01 -0.05 0.00 3.53 0.00 0.00 57.97 61.79 1buw h PHE 128 Cb -0.10 -0.05 -0.02 0.00 2.79 0.00 0.00 35.95 38.58 1buw h PHE 128 CO -0.01 0.19 0.04 -0.07 -2.23 0.00 0.00 178.31 176.23 1buw h LEU 129 N 0.06 0.54 -0.70 0.59 3.38 -0.72 0.20 115.31 118.65 1buw h LEU 129 Ca 0.04 -0.09 -0.09 0.00 0.09 0.00 0.00 57.88 57.82 1buw h LEU 129 Cb 0.10 -0.14 -0.02 0.00 0.09 0.00 0.00 40.66 40.68 1buw h LEU 129 CO -0.01 0.58 0.02 0.00 0.09 0.00 0.00 178.44 179.12 1buw h ALA 130 N 1.49 0.91 -0.41 1.53 0.00 -1.08 -0.14 119.26 121.56 1buw h ALA 130 Ca 0.12 -0.30 -0.07 0.00 0.00 0.00 0.00 54.91 54.67 1buw h ALA 130 Cb 0.29 -0.22 -0.01 0.00 0.00 0.00 0.00 17.79 17.84 1buw h ALA 130 CO 0.00 0.65 -0.02 0.77 0.00 0.00 0.00 179.25 180.66 1buw h SER 131 N 0.94 0.73 -0.49 0.00 0.02 0.05 -1.40 113.55 113.40 1buw h SER 131 Ca 0.17 -0.32 -0.01 0.00 -0.84 0.00 0.00 61.79 60.79 1buw h SER 131 Cb 0.52 -0.20 -0.02 0.00 0.14 0.00 0.00 62.40 62.84 1buw h SER 131 CO 0.03 0.87 0.25 0.58 -1.14 0.00 0.00 176.83 177.41 1buw h VAL 132 N 0.57 1.18 -0.51 2.27 2.07 -0.88 -2.79 116.25 118.16 1buw h VAL 132 Ca 0.11 -0.50 0.04 0.00 0.82 0.00 0.00 66.70 67.18 1buw h VAL 132 Cb 0.50 0.62 -0.04 0.00 -1.52 0.00 0.00 31.29 30.85 1buw h VAL 132 CO 0.02 0.20 0.27 0.28 0.02 0.00 0.00 177.57 178.36 1buw h SER 133 N 0.64 0.39 -0.58 0.57 0.02 -0.80 -2.16 113.55 111.62 1buw h SER 133 Ca 0.17 0.02 0.04 0.00 -0.84 0.00 0.00 61.79 61.18 1buw h SER 133 Cb 0.09 -0.05 -0.04 0.00 0.14 0.00 0.00 62.40 62.54 1buw h SER 133 CO -0.02 0.27 0.34 0.74 -1.14 0.00 0.00 176.83 177.01 1buw h THR 134 N 0.52 1.02 -0.28 -2.27 2.02 -1.12 -1.86 112.91 110.94 1buw h THR 134 Ca 0.22 -0.22 -0.02 0.00 0.77 0.00 0.00 66.41 67.16 1buw h THR 134 Cb 0.11 0.31 -0.01 0.00 -1.74 0.00 0.00 68.15 66.82 1buw h THR 134 CO -0.15 0.12 0.11 0.58 0.37 0.00 0.00 175.52 176.56 1buw h VAL 135 N 0.65 1.17 0.00 3.16 2.07 -1.21 -2.67 116.25 119.43 1buw h VAL 135 Ca 0.25 -0.52 -0.01 0.00 0.82 0.00 0.00 66.70 67.23 1buw h VAL 135 Cb 0.08 1.00 -0.00 0.00 -1.52 0.00 0.00 31.29 30.85 1buw h VAL 135 CO -0.13 0.18 -0.06 -0.07 0.02 0.00 0.00 177.57 177.50 1buw h LEU 136 N 0.30 0.00 -0.46 2.57 3.38 -1.22 -2.87 115.31 117.00 1buw h LEU 136 Ca 0.09 0.00 0.00 0.00 0.09 0.00 0.00 57.88 58.06 1buw h LEU 136 Cb 0.17 0.00 0.00 0.00 0.09 0.00 0.00 40.66 40.92 1buw h LEU 136 CO -0.01 0.06 -0.52 0.35 0.09 0.00 0.00 178.44 178.41 1buw n THR 137 N -3.18 0.00 -3.80 0.22 -2.24 -0.72 -2.97 114.28 101.59 1buw n THR 137 Ca 0.01 -0.12 -0.32 0.00 -2.27 0.00 0.00 64.05 61.34 1buw n THR 137 Cb 0.34 0.76 -0.05 0.00 -2.10 0.00 0.00 70.33 69.29 1buw n THR 137 CO 0.00 0.00 0.00 -0.44 -0.57 0.00 0.00 175.07 174.06 1buw s SER 138 N -2.68 6.44 -0.37 3.42 0.01 -1.01 -4.81 113.70 114.70 1buw s SER 138 Ca 0.17 0.45 -0.04 0.00 1.31 0.00 0.00 55.95 57.84 1buw s SER 138 Cb 0.18 -2.04 0.08 0.00 0.21 0.00 0.00 66.02 64.45 1buw s SER 138 CO 0.64 0.15 0.13 -0.54 0.41 0.00 0.00 173.24 174.03 1buw s LYS 139 N -2.36 2.28 0.00 12.44 1.02 -1.26 -4.75 119.74 127.10 1buw s LYS 139 Ca 0.35 -1.52 0.00 0.00 0.02 0.00 0.00 55.97 54.82 1buw s LYS 139 Cb -0.13 -3.46 0.00 0.00 -0.52 0.00 0.00 37.83 33.72 1buw s LYS 139 CO 0.24 -0.86 0.16 2.48 -0.92 0.00 0.00 175.35 176.44 1buw n TYR 140 N 4.67 0.00 0.49 3.18 0.18 -1.26 -5.17 117.16 119.24 1buw n TYR 140 Ca -0.08 0.00 0.06 0.00 1.88 0.00 0.00 57.90 59.76 1buw n TYR 140 Cb 0.43 0.00 0.05 0.00 -0.38 0.00 0.00 39.34 39.43 1buw n TYR 140 CO 0.00 0.00 0.00 0.54 -2.08 0.00 0.00 176.86 175.32