#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 4.41 0.64 7.52 1.43 -1.26 -5.07 118.68 126.35 1buw s LEU 2 Ca 0.00 1.28 -0.04 0.00 -1.03 0.00 0.00 54.13 54.33 1buw s LEU 2 Cb 0.00 -3.25 0.04 0.00 0.03 0.00 0.00 46.19 43.01 1buw s LEU 2 CO 0.00 0.14 0.93 -0.94 0.23 0.00 0.00 176.35 176.71 1buw s SER 3 N -1.48 5.10 0.25 2.29 1.04 -1.26 -4.92 113.70 114.72 1buw s SER 3 Ca 0.37 0.39 -0.05 0.00 0.48 0.00 0.00 55.95 57.13 1buw s SER 3 Cb -0.17 -1.18 0.33 0.00 0.10 0.00 0.00 66.02 65.09 1buw s SER 3 CO 0.20 -1.36 1.87 -0.65 0.98 0.00 0.00 173.24 174.28 1buw h PRO 4 N -0.33 1.05 -0.64 4.02 0.11 -2.00 -0.98 132.00 133.22 1buw h PRO 4 Ca -0.44 -0.06 -0.07 0.00 0.11 0.00 0.00 66.00 65.54 1buw h PRO 4 Cb 1.30 -0.24 -0.03 0.00 0.11 0.00 0.00 31.00 32.15 1buw h PRO 4 CO 0.58 0.69 0.14 0.00 -0.21 0.00 0.00 178.00 179.21 1buw h ALA 5 N 1.40 0.84 -0.41 -0.75 0.00 -1.99 -2.32 119.26 116.04 1buw h ALA 5 Ca 0.38 -0.24 0.06 0.00 0.00 0.00 0.00 54.91 55.11 1buw h ALA 5 Cb 0.10 -0.24 -0.06 0.00 0.00 0.00 0.00 17.79 17.59 1buw h ALA 5 CO -0.15 0.57 0.08 -0.44 0.00 0.00 0.00 179.25 179.31 1buw h ASP 6 N 0.95 0.01 -0.65 0.00 3.32 -1.57 0.13 116.42 118.61 1buw h ASP 6 Ca 0.20 0.07 -0.04 0.00 0.02 0.00 0.00 57.03 57.28 1buw h ASP 6 Cb 0.38 0.09 -0.03 0.00 0.22 0.00 0.00 39.33 39.99 1buw h ASP 6 CO 0.00 0.04 0.25 0.11 -1.72 0.00 0.00 179.24 177.93 1buw h LYS 7 N 0.21 0.97 -0.46 3.56 1.57 -1.21 -0.99 116.57 120.23 1buw h LYS 7 Ca 0.20 -0.18 -0.03 0.00 -1.87 0.00 0.00 60.65 58.77 1buw h LYS 7 Cb 0.24 -0.16 -0.02 0.00 0.08 0.00 0.00 32.23 32.37 1buw h LYS 7 CO -0.26 0.82 0.19 1.15 -0.57 0.00 0.00 179.45 180.78 1buw h THR 8 N 0.92 1.20 -0.50 -0.16 2.02 -0.95 -0.93 112.91 114.52 1buw h THR 8 Ca 0.22 -0.63 -0.01 0.00 0.77 0.00 0.00 66.41 66.76 1buw h THR 8 Cb 0.22 0.76 -0.02 0.00 -1.74 0.00 0.00 68.15 67.36 1buw h THR 8 CO -0.02 0.23 0.28 0.78 0.37 0.00 0.00 175.52 177.17 1buw h ASN 9 N 0.60 0.61 -0.62 4.18 -0.26 -0.72 -2.04 115.58 117.33 1buw h ASN 9 Ca 0.15 -0.08 -0.06 0.00 -0.56 0.00 0.00 56.30 55.76 1buw h ASN 9 Cb 0.19 -0.15 -0.03 0.00 -1.06 0.00 0.00 38.32 37.27 1buw h ASN 9 CO -0.01 0.51 0.17 0.58 -1.06 0.00 0.00 177.43 177.61 1buw h VAL 10 N 0.66 1.25 -0.63 2.81 2.07 -1.02 -1.59 116.25 119.80 1buw h VAL 10 Ca 0.18 -0.89 -0.08 0.00 0.82 0.00 0.00 66.70 66.73 1buw h VAL 10 Cb 0.02 0.65 -0.03 0.00 -1.52 0.00 0.00 31.29 30.41 1buw h VAL 10 CO -0.03 0.34 0.10 0.11 0.02 0.00 0.00 177.57 178.10 1buw h LYS 11 N 0.90 1.04 0.15 1.57 1.57 -0.96 -0.69 116.57 120.16 1buw h LYS 11 Ca 0.20 -0.27 -0.01 0.00 -1.87 0.00 0.00 60.65 58.70 1buw h LYS 11 Cb 0.33 -0.13 0.00 0.00 0.08 0.00 0.00 32.23 32.52 1buw h LYS 11 CO -0.00 0.95 -0.07 0.00 -0.57 0.00 0.00 179.45 179.76 1buw h ALA 12 N 1.13 -0.20 0.30 3.86 0.00 -1.24 -2.02 119.26 121.08 1buw h ALA 12 Ca 0.19 -0.19 -0.01 0.00 0.00 0.00 0.00 54.91 54.90 1buw h ALA 12 Cb 0.43 0.08 0.00 0.00 0.00 0.00 0.00 17.79 18.30 1buw h ALA 12 CO 0.01 -0.42 -0.15 0.00 0.00 0.00 0.00 179.25 178.70 1buw h ALA 13 N 0.17 -0.41 -0.49 0.00 0.00 -1.29 -3.04 119.26 114.20 1buw h ALA 13 Ca -0.02 -0.12 -0.00 0.00 0.00 0.00 0.00 54.91 54.76 1buw h ALA 13 Cb 0.45 0.16 -0.02 0.00 0.00 0.00 0.00 17.79 18.37 1buw h ALA 13 CO 0.03 -0.68 0.30 2.35 0.00 0.00 0.00 179.25 181.26 1buw h TRP 14 N -0.51 0.63 0.00 0.00 2.91 -1.23 -1.89 115.95 115.86 1buw h TRP 14 Ca -0.04 0.01 -0.01 0.00 1.13 0.00 0.00 58.89 59.98 1buw h TRP 14 Cb 0.38 -0.21 -0.00 0.00 -0.51 0.00 0.00 29.16 28.82 1buw h TRP 14 CO -0.03 0.42 -0.02 0.78 -1.03 0.00 0.00 178.44 178.56 1buw h GLY 15 N 0.70 0.00 1.86 2.65 0.00 -1.28 -2.61 103.07 104.40 1buw h GLY 15 Ca 0.18 0.00 -0.12 0.00 0.00 0.00 0.00 47.33 47.39 1buw h GLY 15 CO -0.04 0.00 -0.50 0.50 0.00 0.00 0.00 176.54 176.50 1buw h LYS 16 N 0.00 0.15 -0.23 4.80 1.79 -1.23 -3.29 116.57 118.57 1buw h LYS 16 Ca -0.00 -0.09 0.06 0.00 -2.18 0.00 0.00 60.65 58.44 1buw h LYS 16 Cb 0.04 0.01 -0.07 0.00 -1.58 0.00 0.00 32.23 30.63 1buw h LYS 16 CO 0.00 0.62 -0.27 0.28 -1.08 0.00 0.00 179.45 179.00 1buw h VAL 17 N 0.12 0.35 0.00 0.50 2.07 -1.54 -3.46 116.25 114.29 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 0.93 0.35 0.00 0.00 -1.52 0.00 0.00 31.29 31.05 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 -1.39 3.78 0.00 2.17 0.00 -1.24 -1.61 105.19 106.89 1buw n GLY 18 Ca -0.01 -0.02 0.10 0.00 0.00 0.00 0.00 46.02 46.09 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 12.07 2.44 1.04 4.61 0.00 -1.26 -2.70 120.51 136.71 1buw n ALA 19 Ca 0.00 -0.13 0.12 0.00 0.00 0.00 0.00 53.44 53.43 1buw n ALA 19 Cb 0.00 -1.34 0.18 0.00 0.00 0.00 0.00 19.45 18.29 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 -0.90 0.00 -0.14 0.00 -0.00 -0.64 -4.59 115.22 108.95 1buw n HIS 20 Ca 0.16 0.00 -0.04 0.00 -0.00 0.00 0.00 57.72 57.84 1buw n HIS 20 Cb 0.07 -0.17 -0.03 0.00 -0.00 0.00 0.00 29.99 29.86 1buw n HIS 20 CO 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 176.34 176.34 1buw n ALA 21 N -1.28 -0.21 -0.05 -1.41 0.00 -1.10 0.06 120.51 116.52 1buw n ALA 21 Ca 0.07 0.28 0.02 0.00 0.00 0.00 0.00 53.44 53.81 1buw n ALA 21 Cb 0.34 0.10 0.36 0.00 0.00 0.00 0.00 19.45 20.26 1buw n ALA 21 CO 0.00 0.00 0.00 0.78 0.00 0.00 0.00 177.50 178.28 1buw h GLY 22 N 0.00 0.68 0.75 0.00 0.00 -1.81 0.16 103.07 102.85 1buw h GLY 22 Ca 0.05 -0.28 -0.03 0.00 0.00 0.00 0.00 47.33 47.08 1buw h GLY 22 CO -0.31 0.27 -0.02 0.83 0.00 0.00 0.00 176.54 177.30 1buw h GLU 23 N 0.65 0.24 -0.40 4.80 5.08 -0.66 -0.21 114.58 124.08 1buw h GLU 23 Ca 0.17 -0.09 -0.10 0.00 -1.00 0.00 0.00 59.36 58.34 1buw h GLU 23 Cb -0.00 -0.02 -0.02 0.00 0.50 0.00 0.00 28.75 29.22 1buw h GLU 23 CO -0.03 0.52 -0.17 1.88 -1.00 0.00 0.00 179.01 180.21 1buw h TYR 24 N -0.06 0.86 -0.49 4.33 -1.99 -0.74 -0.98 116.97 117.90 1buw h TYR 24 Ca 0.03 -0.18 -0.04 0.00 2.00 0.00 0.00 58.73 60.54 1buw h TYR 24 Cb 0.42 -0.21 -0.02 0.00 2.00 0.00 0.00 36.73 38.92 1buw h TYR 24 CO 0.05 0.88 0.14 0.78 -0.00 0.00 0.00 178.16 180.01 1buw h GLY 25 N 0.97 0.83 0.98 3.88 0.00 -0.87 -0.72 103.07 108.13 1buw h GLY 25 Ca 0.10 -0.51 -0.07 0.00 0.00 0.00 0.00 47.33 46.85 1buw h GLY 25 CO 0.05 0.47 -0.02 0.00 0.00 0.00 0.00 176.54 177.04 1buw h ALA 26 N 1.00 0.59 -0.68 3.60 0.00 -0.82 -2.44 119.26 120.51 1buw h ALA 26 Ca 0.16 -0.28 -0.03 0.00 0.00 0.00 0.00 54.91 54.76 1buw h ALA 26 Cb 0.30 -0.16 -0.03 0.00 0.00 0.00 0.00 17.79 17.90 1buw h ALA 26 CO -0.00 0.39 0.31 1.49 0.00 0.00 0.00 179.25 181.44 1buw h GLU 27 N 0.62 0.99 -0.61 0.00 4.81 -0.99 -0.47 114.58 118.93 1buw h GLU 27 Ca 0.12 -0.16 -0.00 0.00 -0.13 0.00 0.00 59.36 59.19 1buw h GLU 27 Cb 0.52 -0.17 -0.03 0.00 0.63 0.00 0.00 28.75 29.69 1buw h GLU 27 CO 0.03 0.80 0.38 0.00 -0.73 0.00 0.00 179.01 179.49 1buw h ALA 28 N 1.14 0.77 -0.42 2.92 0.00 -1.04 -0.78 119.26 121.86 1buw h ALA 28 Ca 0.23 -0.06 -0.03 0.00 0.00 0.00 0.00 54.91 55.04 1buw h ALA 28 Cb 0.15 -0.25 -0.02 0.00 0.00 0.00 0.00 17.79 17.68 1buw h ALA 28 CO -0.03 0.24 0.13 -0.07 0.00 0.00 0.00 179.25 179.52 1buw h LEU 29 N 0.82 0.61 -0.80 0.00 3.38 -1.15 -1.54 115.31 116.62 1buw h LEU 29 Ca 0.22 -0.20 -0.03 0.00 0.09 0.00 0.00 57.88 57.96 1buw h LEU 29 Cb -0.04 -0.16 -0.04 0.00 0.09 0.00 0.00 40.66 40.51 1buw h LEU 29 CO -0.04 0.65 0.39 -0.08 0.09 0.00 0.00 178.44 179.44 1buw h GLU 30 N 0.53 1.15 -0.88 1.13 4.81 -0.77 0.21 114.58 120.76 1buw h GLU 30 Ca 0.13 -0.17 0.03 0.00 -0.13 0.00 0.00 59.36 59.23 1buw h GLU 30 Cb 0.26 -0.21 -0.05 0.00 0.63 0.00 0.00 28.75 29.38 1buw h GLU 30 CO -0.00 0.89 0.57 0.00 -0.73 0.00 0.00 179.01 179.73 1buw h ARG 31 N 1.13 1.07 -0.13 1.92 3.08 -0.92 -1.54 114.38 119.00 1buw h ARG 31 Ca 0.28 -0.06 -0.01 0.00 0.07 0.00 0.00 59.98 60.25 1buw h ARG 31 Cb 0.11 -0.24 -0.01 0.00 0.08 0.00 0.00 29.97 29.92 1buw h ARG 31 CO -0.04 0.71 0.04 1.98 -1.07 0.00 0.00 179.97 181.59 1buw h MET 32 N 1.10 0.20 -0.86 0.04 4.05 -0.52 -0.78 114.93 118.16 1buw h MET 32 Ca 0.35 -0.04 -0.02 0.00 -0.28 0.00 0.00 59.70 59.71 1buw h MET 32 Cb 0.01 -0.03 -0.04 0.00 -0.80 0.00 0.00 31.60 30.74 1buw h MET 32 CO -0.12 0.34 0.46 0.74 0.23 0.00 0.00 176.91 178.56 1buw h PHE 33 N 0.02 1.18 0.01 1.39 0.04 -0.64 0.17 116.94 119.11 1buw h PHE 33 Ca 0.04 -0.03 -0.10 0.00 2.80 0.00 0.00 57.97 60.68 1buw h PHE 33 Cb 0.22 -0.38 0.01 0.00 2.20 0.00 0.00 35.95 38.00 1buw h PHE 33 CO -0.00 0.82 -0.41 -0.07 -0.60 0.00 0.00 178.31 178.05 1buw h LEU 34 N 1.20 0.34 -0.26 1.54 3.38 -1.26 -3.25 115.31 117.00 1buw h LEU 34 Ca 0.30 -0.80 -0.21 0.00 0.09 0.00 0.00 57.88 57.26 1buw h LEU 34 Cb 0.04 -0.10 -0.00 0.00 0.09 0.00 0.00 40.66 40.68 1buw h LEU 34 CO -0.05 1.09 -0.85 0.28 0.09 0.00 0.00 178.44 179.00 1buw h SER 35 N -0.38 0.52 -2.45 -0.43 0.02 -1.08 -3.39 113.55 106.36 1buw h SER 35 Ca -0.05 -0.39 -0.59 0.00 -0.84 0.00 0.00 61.79 59.91 1buw h SER 35 Cb 1.17 -0.16 -0.40 0.00 0.14 0.00 0.00 62.40 63.15 1buw h SER 35 CO 0.08 1.17 -0.81 0.49 -1.14 0.00 0.00 176.83 176.61 1buw n PHE 36 N -3.78 1.35 -0.23 3.45 3.72 0.60 -4.99 117.46 117.57 1buw n PHE 36 Ca -0.06 -3.83 0.29 0.00 -0.05 0.00 0.00 57.45 53.80 1buw n PHE 36 Cb 0.78 -0.30 0.70 0.00 -0.94 0.00 0.00 39.48 39.72 1buw n PHE 36 CO 0.00 0.00 0.00 -1.00 -0.05 0.00 0.00 176.76 175.71 1buw h PRO 37 N 4.89 0.06 -0.69 -1.08 0.13 -1.73 -1.30 132.00 132.28 1buw h PRO 37 Ca 0.18 -0.00 0.05 0.00 -0.87 0.00 0.00 66.00 65.36 1buw h PRO 37 Cb 0.81 -0.01 -0.04 0.00 0.13 0.00 0.00 31.00 31.88 1buw h PRO 37 CO 0.59 0.04 0.45 1.79 -0.23 0.00 0.00 178.00 180.64 1buw h THR 38 N 0.06 1.04 -0.28 1.56 1.35 -1.92 -2.00 112.91 112.74 1buw h THR 38 Ca 0.48 -0.25 0.08 0.00 -0.55 0.00 0.00 66.41 66.16 1buw h THR 38 Cb 1.78 0.23 -0.01 0.00 -1.73 0.00 0.00 68.15 68.42 1buw h THR 38 CO -0.04 0.14 0.32 0.71 -0.25 0.00 0.00 175.52 176.40 1buw h THR 39 N 0.74 0.39 0.00 6.82 1.35 -1.56 -0.88 112.91 119.76 1buw h THR 39 Ca 0.29 0.00 -0.01 0.00 -0.55 0.00 0.00 66.41 66.14 1buw h THR 39 Cb 0.20 0.74 -0.00 0.00 -1.73 0.00 0.00 68.15 67.36 1buw h THR 39 CO -0.09 0.00 -0.06 0.11 -0.25 0.00 0.00 175.52 175.23 1buw h LYS 40 N 0.00 0.00 0.00 4.72 1.57 -1.56 -2.68 116.57 118.63 1buw h LYS 40 Ca 0.13 0.00 -0.00 0.00 -1.87 0.00 0.00 60.65 58.91 1buw h LYS 40 Cb 0.78 0.00 -0.00 0.00 0.08 0.00 0.00 32.23 33.09 1buw h LYS 40 CO -0.00 0.06 -0.01 1.79 -0.57 0.00 0.00 179.45 180.72 1buw h THR 41 N 0.00 0.25 -0.00 -0.16 1.35 -1.34 -0.15 112.91 112.86 1buw h THR 41 Ca -0.00 -0.03 0.00 0.00 -0.55 0.00 0.00 66.41 65.83 1buw h THR 41 Cb 0.16 1.03 0.00 0.00 -1.73 0.00 0.00 68.15 67.61 1buw h THR 41 CO 0.01 0.01 -0.12 -1.22 -0.25 0.00 0.00 175.52 173.94 1buw n TYR 42 N -3.43 0.00 -3.02 4.73 4.01 -1.01 -4.05 117.16 114.38 1buw n TYR 42 Ca -0.03 0.00 -0.24 0.00 -0.16 0.00 0.00 57.90 57.47 1buw n TYR 42 Cb 0.09 -0.28 -0.04 0.00 -0.31 0.00 0.00 39.34 38.80 1buw n TYR 42 CO 0.00 0.00 0.00 1.19 -0.46 0.00 0.00 176.86 177.59 1buw n PHE 43 N -1.21 2.91 -0.22 -0.72 3.01 -0.07 -4.94 117.46 116.22 1buw n PHE 43 Ca 0.11 -3.95 0.01 0.00 1.01 0.00 0.00 57.45 54.63 1buw n PHE 43 Cb 0.29 -0.47 0.12 0.00 -0.01 0.00 0.00 39.48 39.42 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 3.02 0.47 -1.00 -1.08 0.13 -1.70 -2.91 132.00 128.92 1buw h PRO 44 Ca 0.12 -0.03 -0.53 0.00 -0.87 0.00 0.00 66.00 64.69 1buw h PRO 44 Cb 0.64 -0.11 -0.31 0.00 0.13 0.00 0.00 31.00 31.36 1buw h PRO 44 CO 0.73 0.31 0.68 0.72 -0.23 0.00 0.00 178.00 180.20 1buw n HIS 45 N -4.94 3.08 -4.03 1.56 8.25 -1.26 -4.98 115.22 112.90 1buw n HIS 45 Ca 0.10 -1.95 -0.29 0.00 -0.26 0.00 0.00 57.72 55.32 1buw n HIS 45 Cb 0.28 -0.99 -0.06 0.00 1.12 0.00 0.00 29.99 30.34 1buw n HIS 45 CO 0.00 0.00 0.00 -0.06 0.64 0.00 0.00 176.34 176.92 1buw s PHE 46 N -3.33 3.24 -0.55 4.41 0.40 -1.10 -5.06 117.98 115.99 1buw s PHE 46 Ca 0.57 0.08 -0.21 0.00 -0.60 0.00 0.00 56.93 56.78 1buw s PHE 46 Cb 0.48 -1.62 0.06 0.00 0.51 0.00 0.00 43.02 42.46 1buw s PHE 46 CO 0.10 0.53 0.76 0.34 0.70 0.00 0.00 175.22 177.65 1buw s ASP 47 N -2.62 6.23 -0.30 1.36 2.15 -1.26 -4.87 116.67 117.37 1buw s ASP 47 Ca 0.31 -0.90 0.11 0.00 0.43 0.00 0.00 52.55 52.50 1buw s ASP 47 Cb -0.12 -2.34 0.71 0.00 -0.30 0.00 0.00 42.92 40.87 1buw s ASP 47 CO 0.23 -1.09 1.72 0.18 -0.17 0.00 0.00 175.17 176.05 1buw n LEU 48 N 6.70 5.60 -4.79 -1.34 4.77 -1.26 -4.27 117.00 122.42 1buw n LEU 48 Ca -0.05 -3.22 -0.30 0.00 -0.03 0.00 0.00 56.01 52.40 1buw n LEU 48 Cb 0.45 -0.70 0.08 0.00 -2.33 0.00 0.00 43.42 40.92 1buw n LEU 48 CO 0.58 0.82 0.70 -0.94 -1.33 0.00 0.00 177.39 177.22 1buw s SER 49 N -1.28 4.68 0.19 -1.43 1.04 -1.26 -4.93 113.70 110.71 1buw s SER 49 Ca 0.53 1.52 -0.32 0.00 0.48 0.00 0.00 55.95 58.15 1buw s SER 49 Cb 0.42 -2.29 -0.11 0.00 0.10 0.00 0.00 66.02 64.14 1buw s SER 49 CO 0.12 -1.88 1.65 -2.28 0.98 0.00 0.00 173.24 171.84 1buw s HIS 50 N -3.05 2.98 -0.74 5.02 2.46 -1.26 -1.50 115.29 119.20 1buw s HIS 50 Ca 0.60 0.47 0.00 0.00 0.47 0.00 0.00 55.06 56.60 1buw s HIS 50 Cb -0.15 -4.04 0.00 0.00 -0.13 0.00 0.00 32.58 28.26 1buw s HIS 50 CO 0.55 -3.91 0.00 0.41 -2.47 0.00 0.00 174.74 169.32 1buw n GLY 51 N 3.87 0.89 3.77 1.59 0.00 -1.26 -4.98 105.19 109.07 1buw n GLY 51 Ca 0.15 -0.49 -0.41 0.00 0.00 0.00 0.00 46.02 45.27 1buw n GLY 51 CO 0.00 0.00 0.00 -0.45 0.00 0.00 0.00 173.32 172.87 1buw s SER 52 N -2.71 6.40 0.31 1.61 0.15 -0.56 -4.90 113.70 114.00 1buw s SER 52 Ca 0.00 2.98 0.09 0.00 0.70 0.00 0.00 55.95 59.72 1buw s SER 52 Cb 0.00 -2.66 0.51 0.00 -1.71 0.00 0.00 66.02 62.17 1buw s SER 52 CO 0.00 -0.85 1.72 0.00 1.20 0.00 0.00 173.24 175.31 1buw h ALA 53 N 3.65 1.16 -0.46 5.45 0.00 -1.90 -2.20 119.26 124.96 1buw h ALA 53 Ca -0.49 -0.42 -0.01 0.00 0.00 0.00 0.00 54.91 53.98 1buw h ALA 53 Cb 1.23 -0.08 -0.02 0.00 0.00 0.00 0.00 17.79 18.92 1buw h ALA 53 CO 0.69 0.59 0.23 0.37 0.00 0.00 0.00 179.25 181.13 1buw h GLN 54 N 0.10 0.66 -0.23 0.00 4.15 -1.91 -1.38 115.11 116.50 1buw h GLN 54 Ca 0.01 -0.09 -0.15 0.00 0.77 0.00 0.00 58.65 59.19 1buw h GLN 54 Cb 0.83 -0.12 -0.01 0.00 0.21 0.00 0.00 27.48 28.39 1buw h GLN 54 CO 0.06 0.54 -0.46 0.28 -1.93 0.00 0.00 178.83 177.33 1buw h VAL 55 N 0.60 1.30 -0.50 2.39 2.07 -1.71 -1.34 116.25 119.06 1buw h VAL 55 Ca 0.16 -1.66 -0.02 0.00 0.82 0.00 0.00 66.70 66.01 1buw h VAL 55 Cb 0.10 1.62 -0.02 0.00 -1.52 0.00 0.00 31.29 31.46 1buw h VAL 55 CO -0.02 0.52 0.24 0.11 0.02 0.00 0.00 177.57 178.44 1buw h LYS 56 N 0.48 0.73 -0.44 1.57 1.57 -1.18 0.45 116.57 119.75 1buw h LYS 56 Ca 0.03 -0.11 -0.03 0.00 -1.87 0.00 0.00 60.65 58.67 1buw h LYS 56 Cb 0.98 -0.13 -0.02 0.00 0.08 0.00 0.00 32.23 33.14 1buw h LYS 56 CO 0.09 0.61 0.15 0.78 -0.57 0.00 0.00 179.45 180.51 1buw h GLY 57 N 0.67 0.72 1.42 3.86 0.00 -1.14 -1.96 103.07 106.64 1buw h GLY 57 Ca 0.17 -0.42 -0.13 0.00 0.00 0.00 0.00 47.33 46.96 1buw h GLY 57 CO -0.02 0.39 -0.33 0.84 0.00 0.00 0.00 176.54 177.42 1buw h HIS 58 N 0.57 0.76 -1.00 5.60 -0.00 -1.05 -2.59 115.15 117.44 1buw h HIS 58 Ca 0.14 -0.20 0.04 0.00 -0.00 0.00 0.00 60.37 60.35 1buw h HIS 58 Cb 0.24 -0.17 -0.06 0.00 -0.00 0.00 0.00 27.41 27.42 1buw h HIS 58 CO 0.01 0.90 0.65 0.78 -0.00 0.00 0.00 177.93 180.27 1buw h GLY 59 N 1.00 1.47 1.00 5.26 0.00 0.31 -0.97 103.07 111.13 1buw h GLY 59 Ca 0.06 -0.50 -0.01 0.00 0.00 0.00 0.00 47.33 46.89 1buw h GLY 59 CO 0.07 0.42 -0.06 1.70 0.00 0.00 0.00 176.54 178.68 1buw h LYS 60 N 1.26 -0.15 -0.32 4.80 3.11 -1.14 -1.02 116.57 123.11 1buw h LYS 60 Ca 0.40 0.01 0.05 0.00 -2.81 0.00 0.00 60.65 58.30 1buw h LYS 60 Cb 0.01 0.03 -0.05 0.00 -1.00 0.00 0.00 32.23 31.23 1buw h LYS 60 CO -0.13 -0.10 0.04 0.87 -2.81 0.00 0.00 179.45 177.32 1buw h LYS 61 N -0.16 0.14 -0.20 1.90 1.57 -1.07 0.09 116.57 118.84 1buw h LYS 61 Ca -0.02 -0.01 0.01 0.00 -1.87 0.00 0.00 60.65 58.77 1buw h LYS 61 Cb 0.12 -0.03 -0.02 0.00 0.08 0.00 0.00 32.23 32.39 1buw h LYS 61 CO 0.03 0.09 0.10 0.28 -0.57 0.00 0.00 179.45 179.38 1buw h VAL 62 N 0.14 1.00 -0.83 0.50 2.07 -1.06 -1.76 116.25 116.31 1buw h VAL 62 Ca 0.15 -0.07 -0.04 0.00 0.82 0.00 0.00 66.70 67.56 1buw h VAL 62 Cb 0.18 0.76 -0.04 0.00 -1.52 0.00 0.00 31.29 30.68 1buw h VAL 62 CO -0.22 0.04 0.38 0.00 0.02 0.00 0.00 177.57 177.79 1buw h ALA 63 N 1.10 1.07 -0.77 1.67 0.00 -0.74 -2.28 119.26 119.31 1buw h ALA 63 Ca 0.08 -0.17 -0.03 0.00 0.00 0.00 0.00 54.91 54.79 1buw h ALA 63 Cb 0.01 -0.33 -0.04 0.00 0.00 0.00 0.00 17.79 17.44 1buw h ALA 63 CO -0.05 0.65 0.35 -0.44 0.00 0.00 0.00 179.25 179.76 1buw h ASP 64 N 1.18 1.02 -0.64 0.00 3.32 -0.76 -1.43 116.42 119.11 1buw h ASP 64 Ca 0.28 -0.13 -0.04 0.00 0.02 0.00 0.00 57.03 57.17 1buw h ASP 64 Cb 0.15 -0.26 -0.03 0.00 0.22 0.00 0.00 39.33 39.41 1buw h ASP 64 CO -0.03 0.87 0.26 0.00 -1.72 0.00 0.00 179.24 178.62 1buw h ALA 65 N 1.28 1.21 -0.40 3.45 0.00 -0.82 0.21 119.26 124.19 1buw h ALA 65 Ca 0.26 -0.17 -0.14 0.00 0.00 0.00 0.00 54.91 54.87 1buw h ALA 65 Cb 0.14 -0.27 -0.01 0.00 0.00 0.00 0.00 17.79 17.65 1buw h ALA 65 CO -0.03 0.58 -0.29 -0.07 0.00 0.00 0.00 179.25 179.44 1buw h LEU 66 N 0.96 0.89 -0.47 0.00 3.38 -0.86 0.79 115.31 120.01 1buw h LEU 66 Ca 0.23 -0.36 -0.01 0.00 0.09 0.00 0.00 57.88 57.83 1buw h LEU 66 Cb 0.19 -0.25 -0.02 0.00 0.09 0.00 0.00 40.66 40.67 1buw h LEU 66 CO -0.02 1.12 0.26 0.74 0.09 0.00 0.00 178.44 180.63 1buw h THR 67 N 0.73 1.16 -0.23 0.22 2.02 -0.80 0.34 112.91 116.35 1buw h THR 67 Ca 0.08 -0.40 0.04 0.00 0.77 0.00 0.00 66.41 66.90 1buw h THR 67 Cb 0.84 0.57 -0.04 0.00 -1.74 0.00 0.00 68.15 67.79 1buw h THR 67 CO 0.07 0.17 -0.03 -1.13 0.37 0.00 0.00 175.52 174.98 1buw h ASN 68 N 0.62 -0.14 -0.85 4.18 -0.00 -0.28 -1.50 115.58 117.60 1buw h ASN 68 Ca 0.17 0.06 0.04 0.00 -0.00 0.00 0.00 56.30 56.56 1buw h ASN 68 Cb 0.04 0.11 -0.05 0.00 -0.00 0.00 0.00 38.32 38.42 1buw h ASN 68 CO -0.03 -0.04 0.54 0.00 -0.00 0.00 0.00 177.43 177.90 1buw h ALA 69 N 1.21 1.13 -0.79 1.57 0.00 -0.23 -2.07 119.26 120.08 1buw h ALA 69 Ca 0.11 -0.03 -0.03 0.00 0.00 0.00 0.00 54.91 54.96 1buw h ALA 69 Cb 0.15 -0.28 -0.04 0.00 0.00 0.00 0.00 17.79 17.63 1buw h ALA 69 CO -0.21 0.36 0.36 0.28 0.00 0.00 0.00 179.25 180.04 1buw h VAL 70 N 1.04 1.25 0.00 0.00 2.07 -0.37 -0.52 116.25 119.73 1buw h VAL 70 Ca 0.34 -0.74 0.00 0.00 0.82 0.00 0.00 66.70 67.13 1buw h VAL 70 Cb 0.04 0.26 0.00 0.00 -1.52 0.00 0.00 31.29 30.07 1buw h VAL 70 CO -0.13 0.31 0.00 0.00 0.02 0.00 0.00 177.57 177.77 1buw n ALA 71 N -2.43 1.96 -2.56 1.67 0.00 -0.62 -2.94 120.51 115.59 1buw n ALA 71 Ca 0.08 -0.08 0.03 0.00 0.00 0.00 0.00 53.44 53.46 1buw n ALA 71 Cb 0.15 -1.29 0.02 0.00 0.00 0.00 0.00 19.45 18.34 1buw n ALA 71 CO 0.00 0.00 0.00 0.72 0.00 0.00 0.00 177.50 178.22 1buw n HIS 72 N -1.28 0.25 -0.32 0.00 -0.00 -0.67 -4.95 115.22 108.25 1buw n HIS 72 Ca 0.08 -0.85 0.22 0.00 -0.00 0.00 0.00 57.72 57.17 1buw n HIS 72 Cb 0.14 -0.13 0.50 0.00 -0.00 0.00 0.00 29.99 30.49 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 6.62 0.55 -0.00 1.59 3.04 -1.01 0.45 116.25 127.49 1buw h VAL 73 Ca -0.22 -0.14 0.00 0.00 -1.01 0.00 0.00 66.70 65.32 1buw h VAL 73 Cb 1.75 0.10 0.00 0.00 -2.01 0.00 0.00 31.29 31.13 1buw h VAL 73 CO 0.10 0.08 -0.12 0.47 -1.01 0.00 0.00 177.57 177.09 1buw n ASP 74 N -4.62 0.18 -2.83 3.17 8.00 -1.26 -4.14 116.55 115.04 1buw n ASP 74 Ca 0.24 0.09 -0.11 0.00 0.71 0.00 0.00 54.79 55.73 1buw n ASP 74 Cb 0.84 -0.25 0.04 0.00 -0.02 0.00 0.00 41.12 41.73 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 -1.38 -0.14 -0.07 -2.24 2.03 0.11 -5.01 116.55 109.85 1buw n ASP 75 Ca 0.09 -2.92 -0.08 0.00 0.52 0.00 0.00 54.79 52.39 1buw n ASP 75 Cb 0.32 0.23 -0.01 0.00 -0.72 0.00 0.00 41.12 40.93 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 2.79 0.25 -1.00 -0.67 2.86 -1.62 -3.01 114.93 114.51 1buw h MET 76 Ca -0.08 -0.01 0.11 0.00 -2.06 0.00 0.00 59.70 57.66 1buw h MET 76 Cb 1.13 -0.06 -0.08 0.00 0.06 0.00 0.00 31.60 32.65 1buw h MET 76 CO 0.31 0.16 0.63 -1.35 1.06 0.00 0.00 176.91 177.73 1buw h PRO 77 N 0.26 0.98 -0.27 -0.22 0.11 -1.95 0.83 132.00 131.74 1buw h PRO 77 Ca 0.12 -0.06 -0.16 0.00 0.11 0.00 0.00 66.00 66.00 1buw h PRO 77 Cb 0.06 -0.22 -0.00 0.00 0.11 0.00 0.00 31.00 30.94 1buw h PRO 77 CO -0.10 0.65 -0.49 -0.91 -0.21 0.00 0.00 178.00 176.95 1buw h ASN 78 N 1.01 0.81 0.39 -2.05 -0.26 -1.93 -2.05 115.58 111.50 1buw h ASN 78 Ca 0.49 -0.40 -0.13 0.00 -0.56 0.00 0.00 56.30 55.69 1buw h ASN 78 Cb 0.46 -0.23 -0.01 0.00 -1.06 0.00 0.00 38.32 37.47 1buw h ASN 78 CO -0.25 1.16 -0.56 0.00 -1.06 0.00 0.00 177.43 176.71 1buw h ALA 79 N 0.87 0.94 -0.43 -0.83 0.00 -1.19 -3.27 119.26 115.36 1buw h ALA 79 Ca 0.03 -0.52 0.00 0.00 0.00 0.00 0.00 54.91 54.42 1buw h ALA 79 Cb 1.06 -0.09 0.00 0.00 0.00 0.00 0.00 17.79 18.76 1buw h ALA 79 CO 0.10 0.70 0.00 1.28 0.00 0.00 0.00 179.25 181.34 1buw n LEU 80 N -3.89 3.67 -0.32 0.00 4.77 0.19 -4.69 117.00 116.72 1buw n LEU 80 Ca -0.02 -2.35 0.16 0.00 -0.03 0.00 0.00 56.01 53.78 1buw n LEU 80 Cb 0.58 -0.41 0.40 0.00 -2.33 0.00 0.00 43.42 41.67 1buw n LEU 80 CO 0.43 0.76 1.20 0.77 -1.33 0.00 0.00 177.39 179.22 1buw h SER 81 N 2.63 0.63 -0.41 -1.43 4.64 -1.42 0.18 113.55 118.38 1buw h SER 81 Ca 0.00 0.08 -0.08 0.00 -0.47 0.00 0.00 61.79 61.32 1buw h SER 81 Cb 1.09 -0.03 -0.02 0.00 -0.31 0.00 0.00 62.40 63.13 1buw h SER 81 CO 0.11 0.21 -0.02 0.00 -0.87 0.00 0.00 176.83 176.25 1buw h ALA 82 N 1.64 1.06 -0.09 5.18 0.00 -1.87 -2.43 119.26 122.74 1buw h ALA 82 Ca 0.56 -0.28 -0.15 0.00 0.00 0.00 0.00 54.91 55.04 1buw h ALA 82 Cb 1.09 -0.19 -0.01 0.00 0.00 0.00 0.00 17.79 18.68 1buw h ALA 82 CO -0.32 0.59 -0.61 -0.07 0.00 0.00 0.00 179.25 178.83 1buw h LEU 83 N 0.75 0.37 -0.39 0.00 3.38 -1.02 -2.73 115.31 115.67 1buw h LEU 83 Ca 0.14 -0.21 -0.02 0.00 0.09 0.00 0.00 57.88 57.88 1buw h LEU 83 Cb 0.49 -0.11 -0.02 0.00 0.09 0.00 0.00 40.66 41.11 1buw h LEU 83 CO 0.02 0.89 0.15 0.28 0.09 0.00 0.00 178.44 179.87 1buw h SER 84 N 0.24 0.54 -0.40 -0.43 0.02 -1.13 -1.55 113.55 110.84 1buw h SER 84 Ca -0.01 -0.18 0.08 0.00 -0.84 0.00 0.00 61.79 60.85 1buw h SER 84 Cb 1.13 -0.14 -0.08 0.00 0.14 0.00 0.00 62.40 63.45 1buw h SER 84 CO 0.10 0.57 -0.13 -0.78 -1.14 0.00 0.00 176.83 175.46 1buw h ASP 85 N 0.48 -0.45 0.12 3.07 1.82 -1.36 0.77 116.42 120.87 1buw h ASP 85 Ca 0.13 0.13 -0.01 0.00 -0.39 0.00 0.00 57.03 56.89 1buw h ASP 85 Cb 0.21 0.28 0.00 0.00 0.68 0.00 0.00 39.33 40.50 1buw h ASP 85 CO -0.01 -0.16 -0.06 0.25 -1.61 0.00 0.00 179.24 177.66 1buw h LEU 86 N -0.03 -0.13 0.20 2.28 5.85 -1.29 0.32 115.31 122.49 1buw h LEU 86 Ca 0.20 -0.18 -0.31 0.00 0.84 0.00 0.00 57.88 58.43 1buw h LEU 86 Cb 0.33 0.03 0.02 0.00 0.37 0.00 0.00 40.66 41.42 1buw h LEU 86 CO -0.43 0.10 -1.38 0.45 -0.34 0.00 0.00 178.44 176.84 1buw h HIS 87 N -0.37 0.75 0.00 1.25 3.86 -1.12 0.40 115.15 119.93 1buw h HIS 87 Ca -0.02 -0.55 -0.17 0.00 -1.16 0.00 0.00 60.37 58.48 1buw h HIS 87 Cb 0.30 -0.03 -0.03 0.00 1.06 0.00 0.00 27.41 28.71 1buw h HIS 87 CO -0.00 1.43 -0.92 0.00 0.86 0.00 0.00 177.93 179.31 1buw h ALA 88 N 0.35 0.19 0.03 2.45 0.00 0.67 -0.87 119.26 122.09 1buw h ALA 88 Ca -0.20 -1.02 -0.11 0.00 0.00 0.00 0.00 54.91 53.58 1buw h ALA 88 Cb 2.08 0.54 -0.01 0.00 0.00 0.00 0.00 17.79 20.40 1buw h ALA 88 CO 0.24 0.51 -0.55 0.45 0.00 0.00 0.00 179.25 179.90 1buw h HIS 89 N -1.00 0.11 0.00 0.00 3.86 -1.00 -3.26 115.15 113.86 1buw h HIS 89 Ca -0.25 -0.08 -0.03 0.00 -1.16 0.00 0.00 60.37 58.84 1buw h HIS 89 Cb 1.22 -0.00 -0.01 0.00 1.06 0.00 0.00 27.41 29.68 1buw h HIS 89 CO 0.15 1.22 -0.24 -0.22 0.86 0.00 0.00 177.93 179.69 1buw h LYS 90 N -0.85 0.00 0.00 2.45 3.64 -0.26 -3.40 116.57 118.16 1buw h LYS 90 Ca -0.13 0.00 -0.21 0.00 -1.27 0.00 0.00 60.65 59.03 1buw h LYS 90 Cb 1.23 0.00 -0.03 0.00 -0.41 0.00 0.00 32.23 33.02 1buw h LYS 90 CO -0.03 0.56 -1.02 -0.07 -2.27 0.00 0.00 179.45 176.63 1buw h LEU 91 N -1.00 0.00 -2.63 5.20 3.38 -0.35 -3.49 115.31 116.43 1buw h LEU 91 Ca -0.05 -0.00 -0.41 0.00 0.09 0.00 0.00 57.88 57.50 1buw h LEU 91 Cb 0.67 -0.00 0.08 0.00 0.09 0.00 0.00 40.66 41.50 1buw h LEU 91 CO -0.03 1.00 -0.90 0.54 0.09 0.00 0.00 178.44 179.14 1buw n ARG 92 N -3.34 -2.46 -2.43 1.13 1.74 -0.42 -4.91 116.66 105.97 1buw n ARG 92 Ca -0.00 0.55 -0.43 0.00 -0.77 0.00 0.00 57.85 57.20 1buw n ARG 92 Cb 0.94 -4.66 -0.02 0.00 -1.02 0.00 0.00 32.46 27.70 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 -3.56 4.24 0.21 1.55 1.01 -0.70 -4.98 120.40 118.17 1buw s VAL 93 Ca 0.31 1.54 -0.32 0.00 0.00 0.00 0.00 61.98 63.51 1buw s VAL 93 Cb -0.10 -3.99 -0.11 0.00 0.00 0.00 0.00 36.38 32.18 1buw s VAL 93 CO 0.83 -0.06 1.68 -0.62 0.00 0.00 0.00 175.10 176.93 1buw s ASP 94 N 1.73 6.42 0.56 3.32 -1.08 -1.26 -4.86 116.67 121.50 1buw s ASP 94 Ca 0.56 2.83 0.31 0.00 -0.52 0.00 0.00 52.55 55.72 1buw s ASP 94 Cb -0.24 -2.60 1.46 0.00 -1.46 0.00 0.00 42.92 40.08 1buw s ASP 94 CO 0.19 -0.94 1.87 -0.65 0.52 0.00 0.00 175.17 176.17 1buw h PRO 95 N 6.60 0.00 -0.27 4.34 0.11 -1.97 -2.02 132.00 138.78 1buw h PRO 95 Ca -0.43 0.00 0.05 0.00 0.11 0.00 0.00 66.00 65.73 1buw h PRO 95 Cb 1.20 0.00 -0.01 0.00 0.11 0.00 0.00 31.00 32.30 1buw h PRO 95 CO 0.93 0.00 0.19 -0.24 -0.21 0.00 0.00 178.00 178.67 1buw h VAL 96 N 0.00 0.94 -0.11 3.15 3.04 -2.02 -1.40 116.25 119.85 1buw h VAL 96 Ca 0.35 -0.05 -0.05 0.00 -1.01 0.00 0.00 66.70 65.94 1buw h VAL 96 Cb 1.57 0.78 -0.01 0.00 -2.01 0.00 0.00 31.29 31.62 1buw h VAL 96 CO -0.00 0.03 -0.18 0.78 -1.01 0.00 0.00 177.57 177.19 1buw h ASN 97 N 0.15 0.17 0.16 3.17 4.21 -1.74 -1.98 115.58 119.73 1buw h ASN 97 Ca 0.12 -0.04 -0.11 0.00 1.21 0.00 0.00 56.30 57.48 1buw h ASN 97 Cb 0.30 -0.05 -0.01 0.00 -1.12 0.00 0.00 38.32 37.44 1buw h ASN 97 CO -0.02 0.37 -0.40 -0.26 -1.29 0.00 0.00 177.43 175.83 1buw h PHE 98 N 0.17 0.37 -0.58 1.19 -1.00 -1.42 -1.25 116.94 114.41 1buw h PHE 98 Ca 0.03 -0.10 -0.10 0.00 2.81 0.00 0.00 57.97 60.62 1buw h PHE 98 Cb 0.42 -0.08 -0.02 0.00 3.61 0.00 0.00 35.95 39.88 1buw h PHE 98 CO 0.00 0.67 -0.01 0.87 -1.61 0.00 0.00 178.31 178.23 1buw h LYS 99 N 0.26 1.02 0.23 1.51 1.57 -1.36 -1.10 116.57 118.71 1buw h LYS 99 Ca 0.02 -0.32 -0.01 0.00 -1.87 0.00 0.00 60.65 58.47 1buw h LYS 99 Cb 0.83 -0.09 0.00 0.00 0.08 0.00 0.00 32.23 33.04 1buw h LYS 99 CO 0.07 1.01 -0.11 -0.07 -0.57 0.00 0.00 179.45 179.77 1buw h LEU 100 N 0.93 -0.27 -0.68 2.94 3.38 -1.21 -0.64 115.31 119.77 1buw h LEU 100 Ca 0.17 -0.09 -0.03 0.00 0.09 0.00 0.00 57.88 58.02 1buw h LEU 100 Cb 0.56 0.07 -0.03 0.00 0.09 0.00 0.00 40.66 41.34 1buw h LEU 100 CO 0.03 -0.08 0.31 0.25 0.09 0.00 0.00 178.44 179.04 1buw h LEU 101 N -0.44 0.90 -0.34 1.67 5.85 -1.20 -2.04 115.31 119.71 1buw h LEU 101 Ca -0.03 -0.14 0.05 0.00 0.84 0.00 0.00 57.88 58.59 1buw h LEU 101 Cb 0.34 -0.23 -0.04 0.00 0.37 0.00 0.00 40.66 41.09 1buw h LEU 101 CO 0.05 0.80 0.08 0.28 -0.34 0.00 0.00 178.44 179.31 1buw h SER 102 N 0.95 0.03 -0.52 1.25 0.02 -1.10 -0.22 113.55 113.96 1buw h SER 102 Ca 0.23 0.05 0.01 0.00 -0.84 0.00 0.00 61.79 61.24 1buw h SER 102 Cb 0.15 0.07 -0.03 0.00 0.14 0.00 0.00 62.40 62.72 1buw h SER 102 CO -0.03 0.05 0.34 -0.74 -1.14 0.00 0.00 176.83 175.32 1buw h HIS 103 N 0.20 0.64 -0.03 3.45 -0.00 -0.90 -1.57 115.15 116.95 1buw h HIS 103 Ca 0.16 0.02 -0.05 0.00 -0.00 0.00 0.00 60.37 60.50 1buw h HIS 103 Cb 0.17 -0.22 -0.01 0.00 -0.00 0.00 0.00 27.41 27.36 1buw h HIS 103 CO -0.18 0.40 -0.22 0.00 -0.00 0.00 0.00 177.93 177.93 1buw h LEU 105 N 0.04 0.87 -0.46 0.00 3.38 -0.74 -1.94 115.31 116.46 1buw h LEU 105 Ca 0.01 -0.60 -0.03 0.00 0.09 0.00 0.00 57.88 57.35 1buw h LEU 105 Cb 0.41 -0.25 -0.02 0.00 0.09 0.00 0.00 40.66 40.89 1buw h LEU 105 CO 0.03 1.32 0.17 -0.07 0.09 0.00 0.00 178.44 179.98 1buw h LEU 106 N 0.47 0.64 -0.77 1.67 3.38 -0.70 0.02 115.31 120.03 1buw h LEU 106 Ca -0.03 -0.18 -0.01 0.00 0.09 0.00 0.00 57.88 57.76 1buw h LEU 106 Cb 1.25 -0.17 -0.04 0.00 0.09 0.00 0.00 40.66 41.79 1buw h LEU 106 CO 0.13 0.65 0.45 0.58 0.09 0.00 0.00 178.44 180.34 1buw h VAL 107 N 0.60 1.22 -0.35 1.22 2.07 -1.13 0.66 116.25 120.55 1buw h VAL 107 Ca 0.15 -0.51 -0.01 0.00 0.82 0.00 0.00 66.70 67.15 1buw h VAL 107 Cb 0.21 0.17 -0.02 0.00 -1.52 0.00 0.00 31.29 30.14 1buw h VAL 107 CO -0.01 0.24 0.17 0.74 0.02 0.00 0.00 177.57 178.73 1buw h THR 108 N 1.05 1.16 -0.59 2.57 2.02 -0.98 -1.74 112.91 116.40 1buw h THR 108 Ca 0.27 -0.44 -0.06 0.00 0.77 0.00 0.00 66.41 66.95 1buw h THR 108 Cb -0.01 0.82 -0.02 0.00 -1.74 0.00 0.00 68.15 67.19 1buw h THR 108 CO -0.05 0.17 0.15 -0.07 0.37 0.00 0.00 175.52 176.09 1buw h LEU 109 N 0.42 0.89 -0.69 2.58 3.38 -0.68 -2.32 115.31 118.89 1buw h LEU 109 Ca 0.12 -0.23 0.00 0.00 0.09 0.00 0.00 57.88 57.86 1buw h LEU 109 Cb 0.11 -0.23 -0.03 0.00 0.09 0.00 0.00 40.66 40.59 1buw h LEU 109 CO -0.02 0.88 0.44 0.00 0.09 0.00 0.00 178.44 179.83 1buw h ALA 110 N 1.04 0.87 0.00 1.53 0.00 -0.67 -0.20 119.26 121.84 1buw h ALA 110 Ca 0.19 -0.07 -0.01 0.00 0.00 0.00 0.00 54.91 55.02 1buw h ALA 110 Cb 0.33 -0.28 -0.00 0.00 0.00 0.00 0.00 17.79 17.84 1buw h ALA 110 CO -0.00 0.32 -0.07 0.00 0.00 0.00 0.00 179.25 179.50 1buw h ALA 111 N 1.23 1.04 0.00 0.00 0.00 -1.08 -3.32 119.26 117.13 1buw h ALA 111 Ca 0.25 -0.06 -0.19 0.00 0.00 0.00 0.00 54.91 54.90 1buw h ALA 111 Cb -0.07 -0.01 -0.04 0.00 0.00 0.00 0.00 17.79 17.67 1buw h ALA 111 CO -0.05 0.09 -1.82 0.72 0.00 0.00 0.00 179.25 178.18 1buw n HIS 112 N -3.23 0.00 -3.31 0.00 -0.00 -0.89 -4.80 115.22 102.98 1buw n HIS 112 Ca -0.00 0.00 -0.26 0.00 -0.00 0.00 0.00 57.72 57.46 1buw n HIS 112 Cb 0.31 -0.57 -0.07 0.00 -0.00 0.00 0.00 29.99 29.66 1buw n HIS 112 CO 0.00 0.00 0.00 1.28 -0.00 0.00 0.00 176.34 177.62 1buw n LEU 113 N -2.39 2.98 -0.27 2.41 4.77 -0.12 -4.97 117.00 119.42 1buw n LEU 113 Ca -0.18 -5.30 0.08 0.00 -0.03 0.00 0.00 56.01 50.59 1buw n LEU 113 Cb 0.82 -0.33 0.32 0.00 -2.33 0.00 0.00 43.42 41.90 1buw n LEU 113 CO 0.27 2.11 1.23 1.55 -1.33 0.00 0.00 177.39 181.22 1buw h PRO 114 N 3.95 0.80 0.01 3.23 0.13 -1.80 -1.07 132.00 137.25 1buw h PRO 114 Ca 0.16 -0.05 -0.19 0.00 -0.87 0.00 0.00 66.00 65.05 1buw h PRO 114 Cb 0.70 -0.18 -0.02 0.00 0.13 0.00 0.00 31.00 31.63 1buw h PRO 114 CO 0.74 0.53 -0.88 0.00 -0.23 0.00 0.00 178.00 178.17 1buw h ALA 115 N 1.57 0.55 0.00 -0.56 0.00 -1.93 -3.31 119.26 115.58 1buw h ALA 115 Ca 0.41 -0.77 -0.23 0.00 0.00 0.00 0.00 54.91 54.32 1buw h ALA 115 Cb 0.46 -0.12 -0.04 0.00 0.00 0.00 0.00 17.79 18.10 1buw h ALA 115 CO -0.18 1.03 -1.20 0.93 0.00 0.00 0.00 179.25 179.83 1buw h GLU 116 N 0.03 0.00 -3.36 0.00 4.39 -1.83 -3.40 114.58 110.40 1buw h GLU 116 Ca -0.02 0.00 -0.54 0.00 0.34 0.00 0.00 59.36 59.14 1buw h GLU 116 Cb 1.53 0.00 0.02 0.00 -0.10 0.00 0.00 28.75 30.20 1buw h GLU 116 CO 0.12 0.78 3.14 0.34 -1.16 0.00 0.00 179.01 182.23 1buw n PHE 117 N -3.23 1.98 -2.29 4.33 7.35 -0.46 -4.70 117.46 120.44 1buw n PHE 117 Ca -0.05 -2.49 -0.27 0.00 -0.76 0.00 0.00 57.45 53.88 1buw n PHE 117 Cb 0.96 -2.07 0.04 0.00 0.35 0.00 0.00 39.48 38.76 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 2.99 3.21 0.17 -2.13 -4.23 -1.26 -4.78 115.64 109.60 1buw s THR 118 Ca 0.54 -0.04 -0.16 0.00 -1.18 0.00 0.00 61.69 60.84 1buw s THR 118 Cb 0.14 -3.31 0.09 0.00 1.34 0.00 0.00 72.50 70.76 1buw s THR 118 CO -0.04 -0.33 1.68 -0.65 -0.54 0.00 0.00 174.62 174.74 1buw h PRO 119 N -0.35 0.04 -0.52 3.99 0.11 -1.98 0.73 132.00 134.02 1buw h PRO 119 Ca -0.45 -0.00 0.02 0.00 0.11 0.00 0.00 66.00 65.68 1buw h PRO 119 Cb 1.27 -0.01 -0.03 0.00 0.11 0.00 0.00 31.00 32.34 1buw h PRO 119 CO 0.61 0.03 0.32 0.00 -0.21 0.00 0.00 178.00 178.74 1buw h ALA 120 N 1.39 0.66 -0.30 -0.75 0.00 -1.96 0.04 119.26 118.35 1buw h ALA 120 Ca 0.20 -0.02 -0.17 0.00 0.00 0.00 0.00 54.91 54.93 1buw h ALA 120 Cb 0.30 -0.17 -0.00 0.00 0.00 0.00 0.00 17.79 17.92 1buw h ALA 120 CO -0.39 0.04 -0.48 0.28 0.00 0.00 0.00 179.25 178.70 1buw h VAL 121 N 0.64 1.28 -0.58 0.00 2.07 -1.66 -1.98 116.25 116.02 1buw h VAL 121 Ca 0.20 -1.67 0.05 0.00 0.82 0.00 0.00 66.70 66.10 1buw h VAL 121 Cb -0.01 1.56 -0.05 0.00 -1.52 0.00 0.00 31.29 31.27 1buw h VAL 121 CO -0.08 0.54 0.31 -0.74 0.02 0.00 0.00 177.57 177.62 1buw h HIS 122 N 0.64 0.56 -0.29 1.57 6.17 0.90 -1.01 115.15 123.69 1buw h HIS 122 Ca 0.03 0.02 -0.01 0.00 0.71 0.00 0.00 60.37 61.13 1buw h HIS 122 Cb 1.06 -0.17 -0.01 0.00 2.52 0.00 0.00 27.41 30.81 1buw h HIS 122 CO 0.06 0.27 0.16 0.00 0.71 0.00 0.00 177.93 179.13 1buw h ALA 123 N 1.30 0.38 -0.67 5.26 0.00 -0.84 -2.04 119.26 122.65 1buw h ALA 123 Ca 0.26 -0.07 -0.02 0.00 0.00 0.00 0.00 54.91 55.07 1buw h ALA 123 Cb 0.15 -0.12 -0.03 0.00 0.00 0.00 0.00 17.79 17.79 1buw h ALA 123 CO -0.17 -0.09 0.33 0.77 0.00 0.00 0.00 179.25 180.09 1buw h SER 124 N 0.35 0.88 -0.40 0.00 0.02 -0.90 -2.52 113.55 110.98 1buw h SER 124 Ca 0.10 -0.13 -0.07 0.00 -0.84 0.00 0.00 61.79 60.85 1buw h SER 124 Cb 0.07 -0.23 -0.02 0.00 0.14 0.00 0.00 62.40 62.37 1buw h SER 124 CO -0.02 0.76 0.01 -0.07 -1.14 0.00 0.00 176.83 176.37 1buw h LEU 125 N 0.94 0.76 -0.32 5.07 3.38 -1.10 -0.60 115.31 123.43 1buw h LEU 125 Ca 0.23 -0.18 -0.01 0.00 0.09 0.00 0.00 57.88 58.01 1buw h LEU 125 Cb 0.11 -0.20 -0.01 0.00 0.09 0.00 0.00 40.66 40.65 1buw h LEU 125 CO -0.03 0.82 0.15 -0.78 0.09 0.00 0.00 178.44 178.69 1buw h ASP 126 N 0.74 0.42 -0.32 -0.43 3.58 -1.17 -0.64 116.42 118.61 1buw h ASP 126 Ca 0.15 -0.13 -0.03 0.00 0.42 0.00 0.00 57.03 57.44 1buw h ASP 126 Cb 0.44 -0.11 -0.01 0.00 1.72 0.00 0.00 39.33 41.37 1buw h ASP 126 CO 0.02 0.43 0.08 0.11 -2.88 0.00 0.00 179.24 177.00 1buw h LYS 127 N 0.38 0.50 -0.63 0.28 1.57 -1.21 -1.94 116.57 115.52 1buw h LYS 127 Ca 0.11 -0.12 0.01 0.00 -1.87 0.00 0.00 60.65 58.78 1buw h LYS 127 Cb 0.12 -0.07 -0.03 0.00 0.08 0.00 0.00 32.23 32.33 1buw h LYS 127 CO -0.01 0.56 0.41 0.35 -0.57 0.00 0.00 179.45 180.19 1buw h PHE 128 N 0.35 0.77 -0.16 -1.35 3.57 -0.88 -0.17 116.94 119.07 1buw h PHE 128 Ca 0.10 0.02 -0.09 0.00 3.53 0.00 0.00 57.97 61.53 1buw h PHE 128 Cb 0.28 -0.26 -0.01 0.00 2.79 0.00 0.00 35.95 38.75 1buw h PHE 128 CO 0.01 0.47 -0.31 -0.07 -2.23 0.00 0.00 178.31 176.19 1buw h LEU 129 N 0.83 0.32 -0.44 0.59 3.38 -1.01 -0.82 115.31 118.15 1buw h LEU 129 Ca 0.24 -0.11 -0.10 0.00 0.09 0.00 0.00 57.88 58.00 1buw h LEU 129 Cb -0.07 -0.09 -0.01 0.00 0.09 0.00 0.00 40.66 40.58 1buw h LEU 129 CO -0.06 0.62 -0.11 0.00 0.09 0.00 0.00 178.44 178.98 1buw h ALA 130 N 1.41 0.61 -0.25 1.53 0.00 -0.69 -0.81 119.26 121.05 1buw h ALA 130 Ca 0.04 -0.33 0.00 0.00 0.00 0.00 0.00 54.91 54.62 1buw h ALA 130 Cb 0.69 -0.16 -0.01 0.00 0.00 0.00 0.00 17.79 18.31 1buw h ALA 130 CO 0.05 0.50 0.17 0.77 0.00 0.00 0.00 179.25 180.74 1buw h SER 131 N 0.69 0.29 -0.74 0.00 0.02 -0.59 -1.29 113.55 111.94 1buw h SER 131 Ca 0.11 -0.01 -0.03 0.00 -0.84 0.00 0.00 61.79 61.03 1buw h SER 131 Cb 0.65 -0.07 -0.03 0.00 0.14 0.00 0.00 62.40 63.08 1buw h SER 131 CO 0.04 0.21 0.36 0.58 -1.14 0.00 0.00 176.83 176.88 1buw h VAL 132 N 0.34 1.24 -0.56 2.27 2.07 -1.06 -2.66 116.25 117.88 1buw h VAL 132 Ca 0.09 -0.65 -0.03 0.00 0.82 0.00 0.00 66.70 66.93 1buw h VAL 132 Cb -0.04 0.31 -0.03 0.00 -1.52 0.00 0.00 31.29 30.01 1buw h VAL 132 CO -0.02 0.28 0.25 0.28 0.02 0.00 0.00 177.57 178.37 1buw h SER 133 N 1.03 0.73 -0.51 0.57 0.02 -0.70 -2.10 113.55 112.60 1buw h SER 133 Ca 0.25 -0.08 -0.10 0.00 -0.84 0.00 0.00 61.79 61.02 1buw h SER 133 Cb 0.11 -0.19 -0.02 0.00 0.14 0.00 0.00 62.40 62.44 1buw h SER 133 CO -0.03 0.64 -0.06 0.74 -1.14 0.00 0.00 176.83 176.97 1buw h THR 134 N 0.80 1.26 -0.27 -2.27 2.02 -1.01 -2.30 112.91 111.14 1buw h THR 134 Ca 0.19 -1.19 -0.06 0.00 0.77 0.00 0.00 66.41 66.12 1buw h THR 134 Cb 0.12 0.91 -0.01 0.00 -1.74 0.00 0.00 68.15 67.44 1buw h THR 134 CO -0.02 0.42 -0.05 0.58 0.37 0.00 0.00 175.52 176.82 1buw h VAL 135 N 0.88 1.28 0.00 3.16 2.07 -1.12 -2.59 116.25 119.92 1buw h VAL 135 Ca 0.15 -1.06 0.00 0.00 0.82 0.00 0.00 66.70 66.61 1buw h VAL 135 Cb 0.60 1.41 0.00 0.00 -1.52 0.00 0.00 31.29 31.79 1buw h VAL 135 CO 0.04 0.33 0.00 0.18 0.02 0.00 0.00 177.57 178.14 1buw n LEU 136 N -4.53 0.74 -0.66 2.57 4.77 -0.83 -2.66 117.00 116.39 1buw n LEU 136 Ca -0.03 0.64 0.09 0.00 -0.03 0.00 0.00 56.01 56.68 1buw n LEU 136 Cb 0.30 -0.49 0.06 0.00 -2.33 0.00 0.00 43.42 40.95 1buw n LEU 136 CO 0.39 -0.45 0.48 0.35 -1.33 0.00 0.00 177.39 176.84 1buw n THR 137 N -2.27 0.00 -3.84 -5.08 -2.24 -0.87 -2.97 114.28 97.01 1buw n THR 137 Ca 0.03 -0.46 -0.31 0.00 -2.27 0.00 0.00 64.05 61.03 1buw n THR 137 Cb 0.30 1.35 -0.04 0.00 -2.10 0.00 0.00 70.33 69.83 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 -1.63 6.41 -0.36 3.42 0.01 -0.99 -4.87 113.70 115.69 1buw s SER 138 Ca 0.20 0.39 0.01 0.00 1.31 0.00 0.00 55.95 57.86 1buw s SER 138 Cb 0.15 -2.01 0.10 0.00 0.21 0.00 0.00 66.02 64.47 1buw s SER 138 CO 0.27 0.14 0.10 -0.54 0.41 0.00 0.00 173.24 173.63 1buw s LYS 139 N -2.48 1.71 -0.09 12.44 1.02 -1.26 -4.73 119.74 126.35 1buw s LYS 139 Ca 0.36 -1.83 0.12 0.00 0.02 0.00 0.00 55.97 54.65 1buw s LYS 139 Cb -0.13 -3.33 0.19 0.00 -0.52 0.00 0.00 37.83 34.04 1buw s LYS 139 CO 0.26 -0.97 1.08 2.48 -0.92 0.00 0.00 175.35 177.28 1buw n TYR 140 N 4.39 0.00 -0.45 3.18 0.18 -1.26 -5.18 117.16 118.01 1buw n TYR 140 Ca 0.01 -0.73 0.00 0.00 1.88 0.00 0.00 57.90 59.06 1buw n TYR 140 Cb 0.42 -0.11 0.00 0.00 -0.38 0.00 0.00 39.34 39.26 1buw n TYR 140 CO 0.00 0.00 0.00 0.54 -2.08 0.00 0.00 176.86 175.32