#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1sqp n LEU 2 N 0.00 0.27 0.27 -0.89 7.94 -1.26 -4.54 117.00 118.78 1sqp n LEU 2 Ca 0.00 -0.19 0.11 0.00 -1.11 0.00 0.00 56.01 54.82 1sqp n LEU 2 Cb 0.00 0.00 0.72 0.00 0.53 0.00 0.00 43.42 44.67 1sqp n LEU 2 CO 0.00 0.07 1.03 0.74 -1.11 0.00 0.00 177.39 178.12 1sqp h THR 3 N 0.00 0.77 0.00 1.96 2.02 -2.09 -2.19 112.91 113.38 1sqp h THR 3 Ca 0.00 -0.27 -0.03 0.00 0.77 0.00 0.00 66.41 66.89 1sqp h THR 3 Cb 0.57 1.16 -0.00 0.00 -1.74 0.00 0.00 68.15 68.14 1sqp h THR 3 CO 0.00 0.07 -0.13 0.08 0.37 0.00 0.00 175.52 175.91 1sqp h ARG 4 N 0.00 0.00 -0.05 6.66 0.11 -2.07 -3.05 114.38 115.98 1sqp h ARG 4 Ca -0.00 0.00 0.00 0.00 0.10 0.00 0.00 59.98 60.08 1sqp h ARG 4 Cb 0.15 0.00 0.00 0.00 1.11 0.00 0.00 29.97 31.23 1sqp h ARG 4 CO 0.01 0.13 0.00 1.19 0.10 0.00 0.00 179.97 181.40 1sqp n PHE 5 N -3.60 0.05 -3.77 4.08 3.01 -0.82 -4.83 117.46 111.58 1sqp n PHE 5 Ca -0.02 -0.03 -0.37 0.00 1.01 0.00 0.00 57.45 58.05 1sqp n PHE 5 Cb 0.26 0.00 -0.13 0.00 -0.01 0.00 0.00 39.48 39.60 1sqp n PHE 5 CO 0.00 0.00 0.00 -1.17 1.01 0.00 0.00 176.76 176.60 1sqp s LEU 6 N -1.89 3.79 0.00 4.37 0.20 -1.15 -4.80 118.68 119.19 1sqp s LEU 6 Ca 0.37 -0.67 0.00 0.00 0.69 0.00 0.00 54.13 54.52 1sqp s LEU 6 Cb 0.20 -1.88 0.00 0.00 -0.43 0.00 0.00 46.19 44.08 1sqp s LEU 6 CO 0.32 -0.18 0.00 0.61 -0.29 0.00 0.00 176.35 176.81 1sqp n GLY 7 N 4.87 0.78 0.40 7.98 0.00 -1.26 -5.05 105.19 112.90 1sqp n GLY 7 Ca -0.15 -0.85 0.21 0.00 0.00 0.00 0.00 46.02 45.23 1sqp n GLY 7 CO 0.00 0.00 0.00 -0.56 0.00 0.00 0.00 173.32 172.76 1sqp h PRO 8 N 0.00 0.44 -0.43 1.61 0.13 -1.99 -0.80 132.00 130.95 1sqp h PRO 8 Ca 0.00 -0.03 -0.02 0.00 -0.87 0.00 0.00 66.00 65.08 1sqp h PRO 8 Cb 0.00 -0.10 -0.02 0.00 0.13 0.00 0.00 31.00 31.01 1sqp h PRO 8 CO 0.00 0.29 0.17 -0.09 -0.23 0.00 0.00 178.00 178.14 1sqp h ARG 9 N 0.45 0.64 0.00 0.86 2.43 -1.98 -1.92 114.38 114.85 1sqp h ARG 9 Ca 0.58 -0.11 -0.07 0.00 -0.81 0.00 0.00 59.98 59.57 1sqp h ARG 9 Cb 1.37 -0.10 -0.01 0.00 -0.42 0.00 0.00 29.97 30.81 1sqp h ARG 9 CO -0.30 0.59 -0.31 1.88 -1.51 0.00 0.00 179.97 180.32 1sqp h TYR 10 N 0.55 0.00 -0.44 2.20 0.05 -1.47 0.46 116.97 118.32 1sqp h TYR 10 Ca 0.14 0.00 -0.02 0.00 0.05 0.00 0.00 58.73 58.90 1sqp h TYR 10 Cb 0.19 0.00 -0.02 0.00 1.01 0.00 0.00 36.73 37.91 1sqp h TYR 10 CO 0.00 0.31 0.19 -0.09 -1.05 0.00 0.00 178.16 177.52 1sqp h ARG 11 N 0.00 0.65 -0.36 4.88 2.43 -1.04 0.02 114.38 120.95 1sqp h ARG 11 Ca -0.00 -0.11 -0.16 0.00 -0.81 0.00 0.00 59.98 58.89 1sqp h ARG 11 Cb 0.62 -0.11 -0.01 0.00 -0.42 0.00 0.00 29.97 30.06 1sqp h ARG 11 CO 0.04 0.58 -0.41 1.96 -1.51 0.00 0.00 179.97 180.63 1sqp h GLN 12 N 0.56 0.90 -0.22 0.20 4.20 -0.57 -2.70 115.11 117.48 1sqp h GLN 12 Ca 0.15 -0.49 -0.07 0.00 0.06 0.00 0.00 58.65 58.30 1sqp h GLN 12 Cb 0.17 0.02 -0.01 0.00 0.30 0.00 0.00 27.48 27.96 1sqp h GLN 12 CO -0.01 1.13 -0.17 1.25 -0.67 0.00 0.00 178.83 180.37 1sqp h LEU 13 N 0.73 0.36 -0.02 1.46 5.85 0.13 -0.53 115.31 123.28 1sqp h LEU 13 Ca 0.05 -0.09 -0.02 0.00 0.84 0.00 0.00 57.88 58.66 1sqp h LEU 13 Cb 1.00 -0.09 0.00 0.00 0.37 0.00 0.00 40.66 41.94 1sqp h LEU 13 CO 0.10 0.55 -0.06 0.00 -0.34 0.00 0.00 178.44 178.68 1sqp h ALA 14 N 1.49 0.04 -0.88 1.25 0.00 -0.98 -3.06 119.26 117.11 1sqp h ALA 14 Ca 0.06 -0.33 0.02 0.00 0.00 0.00 0.00 54.91 54.66 1sqp h ALA 14 Cb 0.50 -0.00 -0.05 0.00 0.00 0.00 0.00 17.79 18.23 1sqp h ALA 14 CO 0.03 -0.11 0.58 0.00 0.00 0.00 0.00 179.25 179.76 1sqp h ARG 15 N -0.49 1.13 -0.38 0.00 3.08 -1.35 -2.16 114.38 114.21 1sqp h ARG 15 Ca -0.00 -0.07 -0.04 0.00 0.07 0.00 0.00 59.98 59.94 1sqp h ARG 15 Cb 0.68 -0.26 -0.02 0.00 0.08 0.00 0.00 29.97 30.45 1sqp h ARG 15 CO 0.01 0.75 0.07 -0.91 -1.07 0.00 0.00 179.97 178.82 1sqp h ASN 16 N 1.17 0.53 -0.01 7.04 -0.26 -1.15 -3.16 115.58 119.73 1sqp h ASN 16 Ca 0.33 -0.08 0.00 0.00 -0.56 0.00 0.00 56.30 55.99 1sqp h ASN 16 Cb -0.09 -0.14 0.00 0.00 -1.06 0.00 0.00 38.32 37.04 1sqp h ASN 16 CO -0.08 0.55 -0.09 0.79 -1.06 0.00 0.00 177.43 177.54 1sqp n TRP 17 N -4.31 0.00 0.08 1.19 7.02 -0.97 -4.67 117.44 115.78 1sqp n TRP 17 Ca 0.02 0.00 -0.22 0.00 -1.02 0.00 0.00 57.50 56.29 1sqp n TRP 17 Cb 0.21 -0.01 -0.15 0.00 -2.42 0.00 0.00 31.31 28.95 1sqp n TRP 17 CO 0.00 0.00 0.00 0.28 -2.02 0.00 0.00 177.69 175.95 1sqp h VAL 18 N 3.77 1.41 -0.95 -0.99 2.07 -1.37 -1.54 116.25 118.64 1sqp h VAL 18 Ca 0.00 -2.53 0.22 0.00 0.82 0.00 0.00 66.70 65.21 1sqp h VAL 18 Cb 0.85 3.04 -0.12 0.00 -1.52 0.00 0.00 31.29 33.54 1sqp h VAL 18 CO 0.00 0.74 0.51 -0.65 0.02 0.00 0.00 177.57 178.19 1sqp h PRO 19 N -0.11 0.53 0.23 1.57 0.11 -1.83 0.22 132.00 132.72 1sqp h PRO 19 Ca -0.18 -0.03 -0.01 0.00 0.11 0.00 0.00 66.00 65.89 1sqp h PRO 19 Cb 1.81 -0.12 0.00 0.00 0.11 0.00 0.00 31.00 32.80 1sqp h PRO 19 CO 0.20 0.35 -0.11 1.15 -0.21 0.00 0.00 178.00 179.38 1sqp h THR 20 N 0.54 0.83 -0.04 -1.15 2.02 -1.85 -1.76 112.91 111.51 1sqp h THR 20 Ca 0.59 -0.62 -0.01 0.00 0.77 0.00 0.00 66.41 67.13 1sqp h THR 20 Cb 1.08 1.18 -0.00 0.00 -1.74 0.00 0.00 68.15 68.67 1sqp h THR 20 CO -0.47 0.13 -0.04 0.00 0.37 0.00 0.00 175.52 175.51 1sqp h ALA 21 N 0.02 1.87 -0.17 6.16 0.00 -0.98 -0.32 119.26 125.84 1sqp h ALA 21 Ca -0.03 -0.06 -0.09 0.00 0.00 0.00 0.00 54.91 54.73 1sqp h ALA 21 Cb 0.46 -0.02 -0.00 0.00 0.00 0.00 0.00 17.79 18.22 1sqp h ALA 21 CO 0.05 0.10 -0.24 0.78 0.00 0.00 0.00 179.25 179.94 1sqp h GLY 22 N 0.23 0.50 2.00 0.00 0.00 -0.95 -2.99 103.07 101.86 1sqp h GLY 22 Ca 0.01 -0.56 -0.07 0.00 0.00 0.00 0.00 47.33 46.71 1sqp h GLY 22 CO 0.01 0.50 -0.34 1.41 0.00 0.00 0.00 176.54 178.11 1sqp h LEU 23 N 0.10 0.00 -0.78 3.11 3.38 -0.21 -1.73 115.31 119.18 1sqp h LEU 23 Ca 0.02 0.00 -0.12 0.00 0.09 0.00 0.00 57.88 57.86 1sqp h LEU 23 Cb 0.81 0.00 -0.02 0.00 0.09 0.00 0.00 40.66 41.54 1sqp h LEU 23 CO 0.06 0.34 -0.59 -0.50 0.09 0.00 0.00 178.44 177.84 1sqp h TRP 24 N 0.00 0.00 -0.37 1.13 4.06 -1.19 -1.57 115.95 118.00 1sqp h TRP 24 Ca -0.00 0.00 -0.16 0.00 2.06 0.00 0.00 58.89 60.79 1sqp h TRP 24 Cb 0.68 0.00 -0.01 0.00 -1.00 0.00 0.00 29.16 28.83 1sqp h TRP 24 CO 0.00 0.59 -0.39 0.78 -3.56 0.00 0.00 178.44 175.86 1sqp h GLY 25 N 1.90 1.01 1.07 1.49 0.00 -1.26 -0.50 103.07 106.78 1sqp h GLY 25 Ca -0.01 -1.05 -0.03 0.00 0.00 0.00 0.00 47.33 46.25 1sqp h GLY 25 CO 0.08 0.94 0.42 0.00 0.00 0.00 0.00 176.54 177.98 1sqp h ALA 26 N 0.76 1.15 -0.08 3.60 0.00 -1.22 0.12 119.26 123.59 1sqp h ALA 26 Ca 0.06 -0.15 -0.00 0.00 0.00 0.00 0.00 54.91 54.81 1sqp h ALA 26 Cb 0.99 -0.34 -0.00 0.00 0.00 0.00 0.00 17.79 18.44 1sqp h ALA 26 CO 0.10 0.65 0.05 0.28 0.00 0.00 0.00 179.25 180.33 1sqp h VAL 27 N 1.20 1.04 -0.65 0.00 2.07 -1.16 -1.53 116.25 117.22 1sqp h VAL 27 Ca 0.29 -0.11 -0.06 0.00 0.82 0.00 0.00 66.70 67.64 1sqp h VAL 27 Cb 0.09 0.98 -0.03 0.00 -1.52 0.00 0.00 31.29 30.81 1sqp h VAL 27 CO -0.04 0.04 0.16 1.23 0.02 0.00 0.00 177.57 178.98 1sqp h GLY 28 N 0.08 1.10 0.60 2.17 0.00 -0.80 0.18 103.07 106.39 1sqp h GLY 28 Ca 0.03 -0.67 -0.03 0.00 0.00 0.00 0.00 47.33 46.66 1sqp h GLY 28 CO -0.01 0.62 -0.28 0.00 0.00 0.00 0.00 176.54 176.88 1sqp h ALA 29 N 1.19 -0.77 -0.66 3.60 0.00 -0.68 0.33 119.26 122.27 1sqp h ALA 29 Ca 0.21 -0.18 0.11 0.00 0.00 0.00 0.00 54.91 55.05 1sqp h ALA 29 Cb 0.34 0.30 -0.08 0.00 0.00 0.00 0.00 17.79 18.35 1sqp h ALA 29 CO -0.00 -0.73 0.25 0.28 0.00 0.00 0.00 179.25 179.05 1sqp h VAL 30 N -1.18 0.73 -0.52 0.00 2.07 -1.31 0.34 116.25 116.38 1sqp h VAL 30 Ca -0.08 -0.14 0.06 0.00 0.82 0.00 0.00 66.70 67.35 1sqp h VAL 30 Cb 0.61 0.27 -0.05 0.00 -1.52 0.00 0.00 31.29 30.60 1sqp h VAL 30 CO 0.13 0.08 0.23 1.23 0.02 0.00 0.00 177.57 179.26 1sqp h GLY 31 N 0.42 0.72 0.80 2.17 0.00 -0.56 0.31 103.07 106.93 1sqp h GLY 31 Ca 0.35 -0.15 -0.10 0.00 0.00 0.00 0.00 47.33 47.43 1sqp h GLY 31 CO -0.34 0.07 -0.29 -2.00 0.00 0.00 0.00 176.54 173.98 1sqp h LEU 32 N 0.45 0.51 -0.11 3.11 5.85 0.99 -2.69 115.31 123.42 1sqp h LEU 32 Ca 0.24 -0.55 0.03 0.00 0.84 0.00 0.00 57.88 58.44 1sqp h LEU 32 Cb 0.20 -0.15 -0.04 0.00 0.37 0.00 0.00 40.66 41.05 1sqp h LEU 32 CO -0.20 0.97 -0.10 0.58 -0.34 0.00 0.00 178.44 179.34 1sqp h VAL 33 N 0.07 0.71 -0.50 1.05 2.07 0.01 -2.25 116.25 117.40 1sqp h VAL 33 Ca 0.01 0.00 -0.03 0.00 0.82 0.00 0.00 66.70 67.50 1sqp h VAL 33 Cb 0.88 0.71 -0.02 0.00 -1.52 0.00 0.00 31.29 31.33 1sqp h VAL 33 CO 0.06 0.00 0.20 -0.25 0.02 0.00 0.00 177.57 177.61 1sqp h TRP 34 N -0.13 0.77 -0.25 1.57 7.01 -0.50 -2.43 115.95 121.99 1sqp h TRP 34 Ca 0.08 -0.06 -0.16 0.00 2.11 0.00 0.00 58.89 60.86 1sqp h TRP 34 Cb 0.24 -0.23 -0.01 0.00 -2.10 0.00 0.00 29.16 27.06 1sqp h TRP 34 CO -0.22 0.63 -0.49 0.00 -2.79 0.00 0.00 178.44 175.58 1sqp h ALA 35 N 1.05 0.67 0.00 2.65 0.00 -1.31 -3.17 119.26 119.15 1sqp h ALA 35 Ca 0.17 -0.49 0.00 0.00 0.00 0.00 0.00 54.91 54.59 1sqp h ALA 35 Cb 0.19 -0.09 0.00 0.00 0.00 0.00 0.00 17.79 17.89 1sqp h ALA 35 CO -0.01 0.68 -0.67 0.25 0.00 0.00 0.00 179.25 179.50 1sqp n THR 36 N -4.00 0.02 -2.76 0.00 -2.24 -0.86 -5.00 114.28 99.44 1sqp n THR 36 Ca -0.03 -0.02 -0.10 0.00 -2.27 0.00 0.00 64.05 61.63 1sqp n THR 36 Cb 0.58 0.42 0.05 0.00 -2.10 0.00 0.00 70.33 69.28 1sqp n THR 36 CO 0.00 0.00 0.00 0.47 -0.57 0.00 0.00 175.07 174.97 1sqp n ASP 37 N -1.55 -2.71 -3.72 3.42 9.92 -0.95 -4.88 116.55 116.08 1sqp n ASP 37 Ca 0.05 -0.38 -0.42 0.00 -0.53 0.00 0.00 54.79 53.51 1sqp n ASP 37 Cb 0.34 -3.23 -0.05 0.00 -0.64 0.00 0.00 41.12 37.54 1sqp n ASP 37 CO 0.00 0.00 0.00 0.79 0.13 0.00 0.00 177.20 178.12 1sqp n TRP 38 N -2.75 2.11 0.09 1.24 7.02 -1.02 -4.74 117.44 119.39 1sqp n TRP 38 Ca -0.14 -1.89 0.18 0.00 -1.02 0.00 0.00 57.50 54.63 1sqp n TRP 38 Cb 0.59 -1.86 0.49 0.00 -2.42 0.00 0.00 31.31 28.11 1sqp n TRP 38 CO 0.00 0.00 0.00 0.07 -2.02 0.00 0.00 177.69 175.74 1sqp h ARG 39 N 7.88 0.00 -0.14 -0.99 -0.00 -1.89 1.00 114.38 120.23 1sqp h ARG 39 Ca 0.42 0.00 0.02 0.00 -0.00 0.00 0.00 59.98 60.42 1sqp h ARG 39 Cb 0.69 0.00 -0.02 0.00 -0.00 0.00 0.00 29.97 30.64 1sqp h ARG 39 CO 1.89 0.00 -0.00 1.25 -0.00 0.00 0.00 179.97 183.11 1sqp h LEU 40 N 0.00 -0.05 0.13 0.08 6.46 -2.00 -1.03 115.31 118.89 1sqp h LEU 40 Ca 0.22 0.03 -0.21 0.00 -0.12 0.00 0.00 57.88 57.80 1sqp h LEU 40 Cb 1.85 0.06 0.02 0.00 -0.73 0.00 0.00 40.66 41.85 1sqp h LEU 40 CO -0.00 -0.01 -0.89 0.40 -0.62 0.00 0.00 178.44 177.32 1sqp h ILE 41 N 0.05 1.45 0.00 4.05 5.03 0.44 -3.38 117.51 125.15 1sqp h ILE 41 Ca 0.07 -2.47 -0.03 0.00 -0.12 0.00 0.00 64.86 62.31 1sqp h ILE 41 Cb 0.08 3.04 -0.00 0.00 -3.03 0.00 0.00 36.82 36.90 1sqp h ILE 41 CO -0.11 0.71 -0.15 -0.07 -0.68 0.00 0.00 178.15 177.85 1sqp h LEU 42 N -0.21 0.00 -1.28 1.44 3.38 -0.51 -3.03 115.31 115.09 1sqp h LEU 42 Ca -0.15 0.00 0.09 0.00 0.09 0.00 0.00 57.88 57.91 1sqp h LEU 42 Cb 1.67 0.00 -0.06 0.00 0.09 0.00 0.00 40.66 42.36 1sqp h LEU 42 CO 0.17 0.15 0.54 0.44 0.09 0.00 0.00 178.44 179.82 1sqp h ASP 43 N 0.00 0.73 -0.15 -0.43 5.19 -1.36 -2.23 116.42 118.18 1sqp h ASP 43 Ca -0.00 0.01 0.00 0.00 -0.62 0.00 0.00 57.03 56.42 1sqp h ASP 43 Cb 0.71 -0.14 0.00 0.00 0.18 0.00 0.00 39.33 40.08 1sqp h ASP 43 CO 0.02 0.45 0.00 1.87 -3.12 0.00 0.00 179.24 178.46 1sqp n TRP 44 N -4.51 0.26 -3.55 4.55 -0.00 -1.14 -4.82 117.44 108.23 1sqp n TRP 44 Ca 0.13 -0.12 -0.38 0.00 -0.00 0.00 0.00 57.50 57.14 1sqp n TRP 44 Cb 0.29 -0.05 -0.11 0.00 -0.00 0.00 0.00 31.31 31.45 1sqp n TRP 44 CO 0.00 0.00 0.00 0.08 -0.00 0.00 0.00 177.69 177.77 1sqp s VAL 45 N -1.69 5.28 -1.14 5.87 1.01 -0.84 -5.01 120.40 123.88 1sqp s VAL 45 Ca 0.11 0.23 0.00 0.00 0.00 0.00 0.00 61.98 62.32 1sqp s VAL 45 Cb 0.06 -3.57 0.00 0.00 0.00 0.00 0.00 36.38 32.87 1sqp s VAL 45 CO 0.06 0.22 0.93 -2.65 0.00 0.00 0.00 175.10 173.66 1sqp n PRO 46 N 5.11 0.00 0.00 2.72 -0.02 -1.26 -3.10 135.00 138.46 1sqp n PRO 46 Ca -0.13 0.43 0.00 0.00 -2.02 0.00 0.00 63.50 61.78 1sqp n PRO 46 Cb 0.52 -1.50 0.00 0.00 -0.02 0.00 0.00 33.50 32.50 1sqp n PRO 46 CO 0.00 0.00 0.00 0.98 1.98 0.00 0.00 175.50 178.46 1sqp n TYR 47 N -1.43 0.00 -2.34 6.00 9.36 -1.26 -4.97 117.16 122.53 1sqp n TYR 47 Ca 0.00 0.00 -0.37 0.00 3.32 0.00 0.00 57.90 60.85 1sqp n TYR 47 Cb 0.00 0.00 -0.04 0.00 -0.63 0.00 0.00 39.34 38.67 1sqp n TYR 47 CO 0.00 0.00 0.00 0.42 0.22 0.00 0.00 176.86 177.50 1sqp s ILE 48 N -1.71 3.66 -0.39 2.97 1.09 -1.18 -4.79 121.20 120.85 1sqp s ILE 48 Ca 0.00 -0.27 0.11 0.00 -1.10 0.00 0.00 60.65 59.39 1sqp s ILE 48 Cb 0.00 -4.57 0.35 0.00 -1.06 0.00 0.00 42.46 37.19 1sqp s ILE 48 CO 0.00 -1.49 0.77 0.59 -0.10 0.00 0.00 174.94 174.71 1sqp n ASN 49 N 11.00 1.34 0.18 3.58 4.13 -1.26 -4.60 115.26 129.62 1sqp n ASN 49 Ca 0.27 -3.09 0.14 0.00 1.68 0.00 0.00 54.58 53.58 1sqp n ASN 49 Cb 0.50 -0.61 0.55 0.00 -1.54 0.00 0.00 39.78 38.67 1sqp n ASN 49 CO 0.00 0.00 0.00 1.23 0.28 0.00 0.00 177.26 178.77 1sqp h GLY 50 N 2.99 0.00 -1.18 7.41 0.00 -1.96 -2.74 103.07 107.59 1sqp h GLY 50 Ca 0.10 0.00 0.00 0.00 0.00 0.00 0.00 47.33 47.43 1sqp h GLY 50 CO 0.54 0.00 0.00 0.28 0.00 0.00 0.00 176.54 177.36 1sqp n LYS 51 N -2.53 0.96 -1.51 4.80 5.02 -1.26 -4.92 118.16 118.73 1sqp n LYS 51 Ca 0.02 0.00 -0.15 0.00 -2.02 0.00 0.00 58.31 56.16 1sqp n LYS 51 Cb 0.27 -1.40 -0.12 0.00 -0.02 0.00 0.00 35.03 33.76 1sqp n LYS 51 CO 0.00 0.00 0.00 1.97 -0.52 0.00 0.00 177.40 178.85 1sqp n PHE 52 N 0.11 0.69 0.95 2.13 -1.74 -1.04 -5.23 117.46 113.34 1sqp n PHE 52 Ca 0.00 -0.03 0.08 0.00 -0.56 0.00 0.00 57.45 56.94 1sqp n PHE 52 Cb 0.29 -1.81 0.45 0.00 1.52 0.00 0.00 39.48 39.93 1sqp n PHE 52 CO 0.00 0.00 0.00 1.17 -0.56 0.00 0.00 176.76 177.37