#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1sqq n LEU 2 N 0.00 0.80 0.00 -0.89 4.32 -1.26 -4.99 117.00 114.98 1sqq n LEU 2 Ca 0.00 -0.80 0.00 0.00 -0.02 0.00 0.00 56.01 55.19 1sqq n LEU 2 Cb 0.00 0.00 0.00 0.00 -1.62 0.00 0.00 43.42 41.80 1sqq n LEU 2 CO 0.00 0.20 0.00 1.07 -1.22 0.00 0.00 177.39 177.44 1sqq n THR 3 N -0.09 0.00 0.00 -5.08 5.66 -1.26 -4.44 114.28 109.08 1sqq n THR 3 Ca 0.00 0.00 0.00 0.00 -3.05 0.00 0.00 64.05 61.00 1sqq n THR 3 Cb 0.16 -0.35 0.00 0.00 -1.55 0.00 0.00 70.33 68.59 1sqq n THR 3 CO 0.00 0.00 0.00 -1.14 -3.05 0.00 0.00 175.07 170.88 1sqq n ARG 4 N -2.32 0.00 -0.97 1.09 0.63 -1.26 -3.74 116.66 110.09 1sqq n ARG 4 Ca 0.00 0.00 -0.00 0.00 -0.92 0.00 0.00 57.85 56.93 1sqq n ARG 4 Cb 0.00 0.00 0.35 0.00 0.45 0.00 0.00 32.46 33.26 1sqq n ARG 4 CO 0.00 0.00 0.00 1.19 -2.51 0.00 0.00 177.63 176.31 1sqq n PHE 5 N 0.00 2.29 -3.85 -0.14 3.01 -1.26 -4.89 117.46 112.62 1sqq n PHE 5 Ca 0.00 -1.00 -0.28 0.00 1.01 0.00 0.00 57.45 57.19 1sqq n PHE 5 Cb 0.00 -0.61 -0.16 0.00 -0.01 0.00 0.00 39.48 38.69 1sqq n PHE 5 CO 0.00 0.00 0.00 -0.51 1.01 0.00 0.00 176.76 177.26 1sqq s LEU 6 N -2.90 1.49 0.00 4.37 1.43 -1.25 -4.80 118.68 117.03 1sqq s LEU 6 Ca 0.55 -0.67 0.00 0.00 -1.03 0.00 0.00 54.13 52.98 1sqq s LEU 6 Cb 0.43 -0.82 0.00 0.00 0.03 0.00 0.00 46.19 45.83 1sqq s LEU 6 CO 0.15 -0.21 0.00 0.61 0.23 0.00 0.00 176.35 177.12 1sqq n GLY 7 N 4.92 2.19 0.29 -3.19 0.00 -1.26 -5.02 105.19 103.12 1sqq n GLY 7 Ca -0.11 -0.90 0.07 0.00 0.00 0.00 0.00 46.02 45.08 1sqq n GLY 7 CO 0.00 0.00 0.00 -2.55 0.00 0.00 0.00 173.32 170.77 1sqq h PRO 8 N 0.00 0.44 -0.31 1.61 0.11 -1.99 -0.90 132.00 130.96 1sqq h PRO 8 Ca 0.00 -0.03 -0.09 0.00 0.11 0.00 0.00 66.00 65.99 1sqq h PRO 8 Cb 0.00 -0.10 -0.02 0.00 0.11 0.00 0.00 31.00 31.00 1sqq h PRO 8 CO 0.00 0.29 -0.19 -0.09 -0.21 0.00 0.00 178.00 177.80 1sqq h ARG 9 N 0.45 0.57 -0.08 1.05 2.43 -1.98 -0.47 114.38 116.35 1sqq h ARG 9 Ca 0.44 -0.20 -0.13 0.00 -0.81 0.00 0.00 59.98 59.29 1sqq h ARG 9 Cb 0.69 -0.04 0.01 0.00 -0.42 0.00 0.00 29.97 30.21 1sqq h ARG 9 CO -0.42 0.73 -0.45 1.88 -1.51 0.00 0.00 179.97 180.20 1sqq h TYR 10 N 0.51 0.61 -0.78 2.20 -1.99 -1.57 0.10 116.97 116.06 1sqq h TYR 10 Ca 0.08 -0.27 0.18 0.00 2.00 0.00 0.00 58.73 60.72 1sqq h TYR 10 Cb 0.61 -0.09 -0.13 0.00 2.00 0.00 0.00 36.73 39.12 1sqq h TYR 10 CO 0.02 1.04 0.02 0.00 -0.00 0.00 0.00 178.16 179.25 1sqq h ARG 11 N 0.01 0.11 -0.72 4.88 3.08 -1.14 0.22 114.38 120.81 1sqq h ARG 11 Ca -0.03 -0.01 -0.02 0.00 0.07 0.00 0.00 59.98 59.99 1sqq h ARG 11 Cb 1.11 -0.02 -0.03 0.00 0.08 0.00 0.00 29.97 31.10 1sqq h ARG 11 CO 0.09 0.07 0.39 1.96 -1.07 0.00 0.00 179.97 181.41 1sqq h GLN 12 N 0.11 1.02 -0.11 0.04 4.20 -0.77 -2.70 115.11 116.90 1sqq h GLN 12 Ca 0.43 -0.13 -0.04 0.00 0.06 0.00 0.00 58.65 58.98 1sqq h GLN 12 Cb 0.77 -0.20 -0.00 0.00 0.30 0.00 0.00 27.48 28.36 1sqq h GLN 12 CO -0.68 0.77 -0.08 -0.07 -0.67 0.00 0.00 178.83 178.10 1sqq h LEU 13 N 1.00 0.27 -0.92 1.46 3.38 0.71 -2.60 115.31 118.61 1sqq h LEU 13 Ca 0.25 -0.45 0.16 0.00 0.09 0.00 0.00 57.88 57.93 1sqq h LEU 13 Cb 0.06 -0.08 -0.16 0.00 0.09 0.00 0.00 40.66 40.57 1sqq h LEU 13 CO -0.04 0.66 -0.33 0.00 0.09 0.00 0.00 178.44 178.83 1sqq h ALA 14 N 0.62 0.29 -0.25 1.53 0.00 -0.60 -2.76 119.26 118.09 1sqq h ALA 14 Ca 0.02 0.29 -0.17 0.00 0.00 0.00 0.00 54.91 55.06 1sqq h ALA 14 Cb 0.57 0.87 -0.00 0.00 0.00 0.00 0.00 17.79 19.24 1sqq h ALA 14 CO 0.02 -0.55 -0.51 0.00 0.00 0.00 0.00 179.25 178.21 1sqq h ARG 15 N -0.02 0.72 0.00 0.00 3.08 -1.27 -2.26 114.38 114.62 1sqq h ARG 15 Ca 0.37 -0.43 -0.09 0.00 0.07 0.00 0.00 59.98 59.90 1sqq h ARG 15 Cb 0.62 0.04 -0.01 0.00 0.08 0.00 0.00 29.97 30.70 1sqq h ARG 15 CO -0.94 1.06 -0.42 -0.91 -1.07 0.00 0.00 179.97 177.69 1sqq h ASN 16 N 0.56 0.00 -0.02 7.04 -0.26 -1.32 -2.26 115.58 119.32 1sqq h ASN 16 Ca 0.02 0.00 0.00 0.00 -0.56 0.00 0.00 56.30 55.76 1sqq h ASN 16 Cb 1.08 0.00 0.00 0.00 -1.06 0.00 0.00 38.32 38.34 1sqq h ASN 16 CO 0.11 0.42 -0.00 0.79 -1.06 0.00 0.00 177.43 177.68 1sqq n TRP 17 N -3.84 0.00 0.11 1.19 7.02 -1.05 -4.69 117.44 116.17 1sqq n TRP 17 Ca -0.01 0.00 -0.13 0.00 -1.02 0.00 0.00 57.50 56.34 1sqq n TRP 17 Cb 0.47 -0.00 -0.08 0.00 -2.42 0.00 0.00 31.31 29.28 1sqq n TRP 17 CO 0.00 0.00 0.00 0.28 -2.02 0.00 0.00 177.69 175.95 1sqq h VAL 18 N 3.25 0.88 -0.96 -0.99 2.07 -0.81 -1.36 116.25 118.33 1sqq h VAL 18 Ca 0.00 -0.65 0.24 0.00 0.82 0.00 0.00 66.70 67.11 1sqq h VAL 18 Cb 0.69 1.26 -0.12 0.00 -1.52 0.00 0.00 31.29 31.59 1sqq h VAL 18 CO 0.00 0.14 0.52 -0.65 0.02 0.00 0.00 177.57 177.60 1sqq h PRO 19 N -0.61 0.50 0.02 1.57 0.11 -1.84 -1.91 132.00 129.84 1sqq h PRO 19 Ca -0.03 -0.03 -0.00 0.00 0.11 0.00 0.00 66.00 66.05 1sqq h PRO 19 Cb 0.44 -0.11 0.00 0.00 0.11 0.00 0.00 31.00 31.44 1sqq h PRO 19 CO 0.05 0.33 -0.01 1.15 -0.21 0.00 0.00 178.00 179.30 1sqq h THR 20 N 0.51 1.33 0.00 -1.15 2.02 -1.84 -1.07 112.91 112.71 1sqq h THR 20 Ca 0.62 -1.12 0.00 0.00 0.77 0.00 0.00 66.41 66.67 1sqq h THR 20 Cb 1.17 2.08 0.00 0.00 -1.74 0.00 0.00 68.15 69.67 1sqq h THR 20 CO -0.50 0.29 0.00 0.00 0.37 0.00 0.00 175.52 175.68 1sqq h ALA 21 N 0.44 1.00 0.04 6.16 0.00 -0.68 0.14 119.26 126.35 1sqq h ALA 21 Ca -0.00 0.00 -0.34 0.00 0.00 0.00 0.00 54.91 54.56 1sqq h ALA 21 Cb 0.49 0.00 -0.05 0.00 0.00 0.00 0.00 17.79 18.24 1sqq h ALA 21 CO 0.01 0.00 -2.04 -1.13 0.00 0.00 0.00 179.25 176.09 1sqq n SER 22 N -2.64 1.29 -0.09 0.00 3.41 -0.77 -3.24 113.62 111.58 1sqq n SER 22 Ca 0.02 0.19 0.11 0.00 -0.26 0.00 0.00 58.87 58.94 1sqq n SER 22 Cb 0.32 -0.19 0.49 0.00 -0.26 0.00 0.00 64.21 64.57 1sqq n SER 22 CO 0.00 0.00 0.00 -0.07 -0.16 0.00 0.00 175.04 174.81 1sqq h LEU 23 N 0.02 0.39 -1.05 1.04 4.07 -0.80 -1.69 115.31 117.30 1sqq h LEU 23 Ca -0.42 0.01 -0.08 0.00 0.08 0.00 0.00 57.88 57.46 1sqq h LEU 23 Cb 2.05 -0.07 -0.01 0.00 1.08 0.00 0.00 40.66 43.70 1sqq h LEU 23 CO 0.05 0.24 -0.21 -0.50 -1.08 0.00 0.00 178.44 176.93 1sqq h TRP 24 N 0.44 0.46 -0.22 1.13 6.55 -0.84 -1.34 115.95 122.14 1sqq h TRP 24 Ca 0.28 -0.09 -0.15 0.00 0.95 0.00 0.00 58.89 59.89 1sqq h TRP 24 Cb 0.52 -0.12 0.00 0.00 -0.86 0.00 0.00 29.16 28.70 1sqq h TRP 24 CO -0.00 0.61 -0.44 0.78 -1.05 0.00 0.00 178.44 178.34 1sqq h GLY 25 N 0.98 0.75 0.08 1.49 0.00 -1.38 0.14 103.07 105.12 1sqq h GLY 25 Ca 0.06 -0.89 0.08 0.00 0.00 0.00 0.00 47.33 46.59 1sqq h GLY 25 CO 0.04 0.80 -0.17 0.00 0.00 0.00 0.00 176.54 177.21 1sqq h ALA 26 N 0.61 0.14 0.01 3.60 0.00 -1.30 0.42 119.26 122.75 1sqq h ALA 26 Ca 0.01 0.14 0.02 0.00 0.00 0.00 0.00 54.91 55.08 1sqq h ALA 26 Cb 1.05 0.42 -0.06 0.00 0.00 0.00 0.00 17.79 19.20 1sqq h ALA 26 CO 0.10 -0.53 -0.50 0.28 0.00 0.00 0.00 179.25 178.59 1sqq h VAL 27 N -0.09 0.04 -0.77 0.00 2.07 -1.21 -2.48 116.25 113.80 1sqq h VAL 27 Ca 0.19 0.00 0.16 0.00 0.82 0.00 0.00 66.70 67.87 1sqq h VAL 27 Cb 0.39 0.04 -0.14 0.00 -1.52 0.00 0.00 31.29 30.06 1sqq h VAL 27 CO -0.45 0.00 -0.15 1.23 0.02 0.00 0.00 177.57 178.22 1sqq h GLY 28 N -0.66 0.64 0.00 2.17 0.00 0.03 -1.61 103.07 103.64 1sqq h GLY 28 Ca 0.02 0.22 -0.04 0.00 0.00 0.00 0.00 47.33 47.54 1sqq h GLY 28 CO -0.34 -0.30 -0.21 0.00 0.00 0.00 0.00 176.54 175.69 1sqq h ALA 29 N 1.77 0.04 -0.31 3.60 0.00 -0.01 0.58 119.26 124.92 1sqq h ALA 29 Ca 0.39 -0.55 0.07 0.00 0.00 0.00 0.00 54.91 54.81 1sqq h ALA 29 Cb 0.62 0.13 -0.08 0.00 0.00 0.00 0.00 17.79 18.46 1sqq h ALA 29 CO -0.77 0.12 -0.28 0.28 0.00 0.00 0.00 179.25 178.60 1sqq h VAL 30 N -1.00 0.31 -0.89 0.00 2.07 -1.48 0.50 116.25 115.77 1sqq h VAL 30 Ca -0.05 0.00 0.14 0.00 0.82 0.00 0.00 66.70 67.61 1sqq h VAL 30 Cb 0.91 0.31 -0.15 0.00 -1.52 0.00 0.00 31.29 30.85 1sqq h VAL 30 CO -0.03 0.00 -0.32 0.61 0.02 0.00 0.00 177.57 177.84 1sqq n GLY 31 N -1.40 -1.77 0.25 2.17 0.00 -0.61 -0.83 105.19 103.01 1sqq n GLY 31 Ca 0.00 0.99 -0.09 0.00 0.00 0.00 0.00 46.02 46.92 1sqq n GLY 31 CO 0.00 0.00 0.00 -2.00 0.00 0.00 0.00 173.32 171.32 1sqq h LEU 32 N 0.00 0.76 0.75 0.99 5.85 0.83 -2.36 115.31 122.12 1sqq h LEU 32 Ca 0.33 -0.32 -0.04 0.00 0.84 0.00 0.00 57.88 58.70 1sqq h LEU 32 Cb 0.55 -0.21 0.01 0.00 0.37 0.00 0.00 40.66 41.38 1sqq h LEU 32 CO -0.89 1.03 -0.36 0.58 -0.34 0.00 0.00 178.44 178.46 1sqq h VAL 33 N 0.61 0.13 -0.20 1.05 2.07 0.65 -3.05 116.25 117.51 1sqq h VAL 33 Ca 0.07 -0.20 0.03 0.00 0.82 0.00 0.00 66.70 67.42 1sqq h VAL 33 Cb 0.85 0.16 -0.07 0.00 -1.52 0.00 0.00 31.29 30.72 1sqq h VAL 33 CO 0.07 0.01 -0.53 -0.25 0.02 0.00 0.00 177.57 176.89 1sqq h TRP 34 N -1.18 -1.60 0.00 1.57 7.01 -1.08 -0.87 115.95 119.80 1sqq h TRP 34 Ca -0.10 0.07 -0.00 0.00 2.11 0.00 0.00 58.89 60.96 1sqq h TRP 34 Cb 0.79 0.72 -0.00 0.00 -2.10 0.00 0.00 29.16 28.57 1sqq h TRP 34 CO -0.00 -0.52 -0.01 0.00 -2.79 0.00 0.00 178.44 175.12 1sqq h ALA 35 N -0.27 1.10 -0.00 2.65 0.00 -1.50 -0.44 119.26 120.79 1sqq h ALA 35 Ca 0.04 -0.01 0.00 0.00 0.00 0.00 0.00 54.91 54.94 1sqq h ALA 35 Cb 0.64 -0.00 0.00 0.00 0.00 0.00 0.00 17.79 18.43 1sqq h ALA 35 CO -0.47 0.01 -0.80 0.25 0.00 0.00 0.00 179.25 178.25 1sqq n THR 36 N -3.23 0.00 -3.39 0.00 -2.24 -1.10 -5.04 114.28 99.28 1sqq n THR 36 Ca -0.03 -0.10 -0.30 0.00 -2.27 0.00 0.00 64.05 61.36 1sqq n THR 36 Cb 0.11 1.01 0.03 0.00 -2.10 0.00 0.00 70.33 69.37 1sqq n THR 36 CO 0.00 0.00 0.00 0.47 -0.57 0.00 0.00 175.07 174.97 1sqq n ASP 37 N -1.37 -6.03 -4.22 3.42 8.00 -0.18 -4.94 116.55 111.24 1sqq n ASP 37 Ca 0.03 -0.11 -0.44 0.00 0.71 0.00 0.00 54.79 54.99 1sqq n ASP 37 Cb 0.27 -2.59 0.00 0.00 -0.02 0.00 0.00 41.12 38.78 1sqq n ASP 37 CO 0.00 0.00 0.00 0.79 -0.39 0.00 0.00 177.20 177.60 1sqq n TRP 38 N -0.56 4.13 0.00 1.24 5.03 -0.86 -4.93 117.44 121.48 1sqq n TRP 38 Ca -0.07 -3.23 0.00 0.00 3.03 0.00 0.00 57.50 57.23 1sqq n TRP 38 Cb 0.63 -1.86 0.00 0.00 -1.03 0.00 0.00 31.31 29.05 1sqq n TRP 38 CO 0.00 0.00 0.00 0.54 -0.03 0.00 0.00 177.69 178.20 1sqq n ARG 39 N 3.79 0.00 -0.28 -0.99 1.74 -1.26 0.33 116.66 119.99 1sqq n ARG 39 Ca 0.33 0.00 -0.10 0.00 -0.77 0.00 0.00 57.85 57.30 1sqq n ARG 39 Cb 0.39 0.00 -0.07 0.00 -1.02 0.00 0.00 32.46 31.76 1sqq n ARG 39 CO 0.00 0.00 0.00 1.25 -1.52 0.00 0.00 177.63 177.36 1sqq h LEU 40 N 0.00 -1.84 0.11 0.55 5.85 -2.01 0.15 115.31 118.11 1sqq h LEU 40 Ca 0.00 0.28 -0.28 0.00 0.84 0.00 0.00 57.88 58.72 1sqq h LEU 40 Cb 0.00 0.81 0.01 0.00 0.37 0.00 0.00 40.66 41.85 1sqq h LEU 40 CO 0.00 -0.31 -1.24 0.40 -0.34 0.00 0.00 178.44 176.94 1sqq h ILE 41 N -0.18 1.43 0.00 4.05 5.03 -1.73 -3.33 117.51 122.78 1sqq h ILE 41 Ca 0.16 -2.87 -0.09 0.00 -0.12 0.00 0.00 64.86 61.93 1sqq h ILE 41 Cb 0.52 2.87 -0.01 0.00 -3.03 0.00 0.00 36.82 37.17 1sqq h ILE 41 CO -0.78 0.85 -0.45 -0.07 -0.68 0.00 0.00 178.15 177.02 1sqq h LEU 42 N 0.12 0.00 -1.99 1.44 3.38 0.60 -2.67 115.31 116.18 1sqq h LEU 42 Ca -0.15 0.00 0.11 0.00 0.09 0.00 0.00 57.88 57.92 1sqq h LEU 42 Cb 1.95 0.00 -0.01 0.00 0.09 0.00 0.00 40.66 42.68 1sqq h LEU 42 CO 0.21 0.45 0.42 0.44 0.09 0.00 0.00 178.44 180.05 1sqq h ASP 43 N 0.00 0.00 0.74 -0.43 3.45 -0.85 -2.70 116.42 116.64 1sqq h ASP 43 Ca -0.00 0.00 0.00 0.00 0.43 0.00 0.00 57.03 57.46 1sqq h ASP 43 Cb 1.22 0.00 0.00 0.00 -0.56 0.00 0.00 39.33 39.99 1sqq h ASP 43 CO 0.06 0.00 0.00 1.87 -1.57 0.00 0.00 179.24 179.60 1sqq n TRP 44 N -3.67 0.00 -3.80 4.55 -0.00 -1.01 -4.77 117.44 108.73 1sqq n TRP 44 Ca 0.06 0.00 -0.37 0.00 -0.00 0.00 0.00 57.50 57.20 1sqq n TRP 44 Cb 0.58 -0.48 -0.13 0.00 -0.00 0.00 0.00 31.31 31.29 1sqq n TRP 44 CO 0.00 0.00 0.00 0.08 -0.00 0.00 0.00 177.69 177.77 1sqq s VAL 45 N -2.95 3.74 -1.42 5.87 1.01 -1.02 -5.00 120.40 120.63 1sqq s VAL 45 Ca 0.12 -0.74 0.24 0.00 0.00 0.00 0.00 61.98 61.60 1sqq s VAL 45 Cb 0.15 -2.92 0.41 0.00 0.00 0.00 0.00 36.38 34.02 1sqq s VAL 45 CO 0.41 0.12 1.79 -2.65 0.00 0.00 0.00 175.10 174.77 1sqq n PRO 46 N 4.83 0.33 -0.10 2.72 -0.02 -1.26 -0.12 135.00 141.38 1sqq n PRO 46 Ca -0.15 0.06 -0.13 0.00 -2.02 0.00 0.00 63.50 61.26 1sqq n PRO 46 Cb 0.48 -1.50 -0.15 0.00 -0.02 0.00 0.00 33.50 32.31 1sqq n PRO 46 CO 0.00 0.00 0.00 0.98 1.98 0.00 0.00 175.50 178.46 1sqq n TYR 47 N -1.29 0.14 -0.02 6.00 9.36 -1.26 -4.94 117.16 125.15 1sqq n TYR 47 Ca 0.11 0.04 -0.21 0.00 3.32 0.00 0.00 57.90 61.16 1sqq n TYR 47 Cb 0.19 -1.02 -0.13 0.00 -0.63 0.00 0.00 39.34 37.74 1sqq n TYR 47 CO 0.00 0.00 0.00 -0.89 0.22 0.00 0.00 176.86 176.19 1sqq n ILE 48 N -2.95 1.72 0.00 2.97 -0.00 0.83 -3.40 119.36 118.53 1sqq n ILE 48 Ca -0.35 -0.59 0.00 0.00 -0.00 0.00 0.00 62.75 61.81 1sqq n ILE 48 Cb 1.10 -1.72 0.00 0.00 -0.00 0.00 0.00 39.64 39.01 1sqq n ILE 48 CO 0.00 0.00 0.00 0.59 -0.00 0.00 0.00 176.55 177.14 1sqq n ASN 49 N -3.55 0.00 -1.75 4.38 4.13 -1.10 -3.00 115.26 114.38 1sqq n ASN 49 Ca -0.34 0.00 -0.14 0.00 1.68 0.00 0.00 54.58 55.78 1sqq n ASN 49 Cb 1.01 0.00 0.05 0.00 -1.54 0.00 0.00 39.78 39.30 1sqq n ASN 49 CO 0.00 0.00 0.00 0.61 0.28 0.00 0.00 177.26 178.15 1sqq n GLY 50 N 0.00 3.67 0.12 7.41 0.00 -1.22 -3.66 105.19 111.51 1sqq n GLY 50 Ca 0.00 -0.82 -0.15 0.00 0.00 0.00 0.00 46.02 45.04 1sqq n GLY 50 CO 0.00 0.00 0.00 1.17 0.00 0.00 0.00 173.32 174.49 1sqq n LYS 51 N 0.23 0.67 -0.11 1.61 4.81 -1.16 -4.75 118.16 119.46 1sqq n LYS 51 Ca 0.27 0.11 -0.20 0.00 -0.87 0.00 0.00 58.31 57.62 1sqq n LYS 51 Cb 0.72 -1.49 -0.09 0.00 0.02 0.00 0.00 35.03 34.19 1sqq n LYS 51 CO 0.00 0.00 0.00 0.34 1.17 0.00 0.00 177.40 178.91 1sqq n PHE 52 N -3.10 0.67 -4.14 5.64 -0.00 -1.25 -5.05 117.46 110.23 1sqq n PHE 52 Ca -0.41 0.29 -0.34 0.00 -0.00 0.00 0.00 57.45 56.99 1sqq n PHE 52 Cb 1.00 -0.98 -0.14 0.00 -0.00 0.00 0.00 39.48 39.36 1sqq n PHE 52 CO 0.00 0.00 0.00 0.15 -0.00 0.00 0.00 176.76 176.91 1sqq s LYS 53 N -2.42 3.42 0.00 -4.13 1.02 -1.24 -5.21 119.74 111.18 1sqq s LYS 53 Ca -0.29 -0.62 0.00 0.00 0.02 0.00 0.00 55.97 55.08 1sqq s LYS 53 Cb 0.07 -2.93 0.00 0.00 -0.52 0.00 0.00 37.83 34.46 1sqq s LYS 53 CO 0.49 -0.05 0.45 0.36 -0.92 0.00 0.00 175.35 175.67