#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1xl3 s TYR 3 N 0.00 3.63 0.66 0.00 5.04 -1.26 -5.08 117.35 120.33 1xl3 s TYR 3 Ca 0.00 -2.42 -0.17 0.00 -2.44 0.00 0.00 57.07 52.04 1xl3 s TYR 3 Cb 0.00 -3.51 -0.02 0.00 0.35 0.00 0.00 41.96 38.79 1xl3 s TYR 3 CO 0.00 -0.90 1.05 -3.47 -1.34 0.00 0.00 175.55 170.88 1xl3 n ASP 4 N 3.58 0.98 -0.31 4.32 -0.08 -1.26 -4.87 116.55 118.91 1xl3 n ASP 4 Ca 0.12 0.76 -0.04 0.00 -1.51 0.00 0.00 54.79 54.12 1xl3 n ASP 4 Cb 0.42 -1.44 0.08 0.00 2.34 0.00 0.00 41.12 42.52 1xl3 n ASP 4 CO 0.00 0.00 0.00 0.25 0.12 0.00 0.00 177.20 177.57 1xl3 h LEU 5 N 0.20 0.99 -1.16 -2.67 5.85 -1.99 -1.76 115.31 114.77 1xl3 h LEU 5 Ca -0.49 -0.05 -0.05 0.00 0.84 0.00 0.00 57.88 58.14 1xl3 h LEU 5 Cb 1.35 -0.25 -0.01 0.00 0.37 0.00 0.00 40.66 42.12 1xl3 h LEU 5 CO 0.50 0.74 -0.22 0.77 -0.34 0.00 0.00 178.44 179.89 1xl3 h SER 6 N 1.14 0.00 -0.09 1.25 4.64 -1.99 -0.95 113.55 117.56 1xl3 h SER 6 Ca 0.30 0.00 -0.04 0.00 -0.47 0.00 0.00 61.79 61.58 1xl3 h SER 6 Cb -0.08 0.00 -0.00 0.00 -0.31 0.00 0.00 62.40 62.01 1xl3 h SER 6 CO -0.06 0.22 -0.10 -0.33 -0.87 0.00 0.00 176.83 175.68 1xl3 h GLU 7 N 0.00 0.23 -0.42 4.77 5.08 -1.76 -1.75 114.58 120.72 1xl3 h GLU 7 Ca -0.00 -0.13 -0.06 0.00 -1.00 0.00 0.00 59.36 58.18 1xl3 h GLU 7 Cb 0.72 0.01 -0.02 0.00 0.50 0.00 0.00 28.75 29.96 1xl3 h GLU 7 CO 0.03 0.67 0.05 0.35 -1.00 0.00 0.00 179.01 179.10 1xl3 h PHE 8 N -0.19 0.76 -0.81 4.33 3.57 -1.01 0.11 116.94 123.71 1xl3 h PHE 8 Ca 0.01 -0.11 0.07 0.00 3.53 0.00 0.00 57.97 61.47 1xl3 h PHE 8 Cb 0.63 -0.21 -0.05 0.00 2.79 0.00 0.00 35.95 39.11 1xl3 h PHE 8 CO 0.09 0.75 0.53 1.98 -2.23 0.00 0.00 178.31 179.43 1xl3 h MET 9 N 0.56 0.84 -0.41 1.11 4.05 -1.24 -1.06 114.93 118.77 1xl3 h MET 9 Ca 0.13 -0.05 -0.14 0.00 -0.28 0.00 0.00 59.70 59.35 1xl3 h MET 9 Cb 0.41 -0.19 -0.01 0.00 -0.80 0.00 0.00 31.60 31.01 1xl3 h MET 9 CO 0.01 0.56 -0.30 0.78 0.23 0.00 0.00 176.91 178.18 1xl3 h GLY 10 N 0.86 0.98 0.99 1.39 0.00 -0.41 -0.87 103.07 106.01 1xl3 h GLY 10 Ca 0.35 -0.93 -0.01 0.00 0.00 0.00 0.00 47.33 46.74 1xl3 h GLY 10 CO -0.13 0.84 0.31 -0.55 0.00 0.00 0.00 176.54 177.01 1xl3 h ASP 11 N 0.76 0.69 0.09 0.19 5.19 -0.32 -1.13 116.42 121.90 1xl3 h ASP 11 Ca 0.08 -0.09 -0.00 0.00 -0.62 0.00 0.00 57.03 56.40 1xl3 h ASP 11 Cb 0.87 -0.18 0.00 0.00 0.18 0.00 0.00 39.33 40.21 1xl3 h ASP 11 CO 0.08 0.58 -0.04 0.40 -3.12 0.00 0.00 179.24 177.13 1xl3 h ILE 12 N 0.74 0.92 -0.67 0.35 2.04 -1.04 0.44 117.51 120.29 1xl3 h ILE 12 Ca 0.20 -0.02 0.14 0.00 1.00 0.00 0.00 64.86 66.18 1xl3 h ILE 12 Cb 0.04 0.93 -0.11 0.00 -0.74 0.00 0.00 36.82 36.94 1xl3 h ILE 12 CO -0.03 0.00 0.06 0.58 0.00 0.00 0.00 178.15 178.77 1xl3 h VAL 13 N -0.13 0.49 -0.11 1.67 2.07 -1.10 -0.30 116.25 118.84 1xl3 h VAL 13 Ca -0.01 -0.06 -0.12 0.00 0.82 0.00 0.00 66.70 67.33 1xl3 h VAL 13 Cb 0.10 0.30 -0.01 0.00 -1.52 0.00 0.00 31.29 30.16 1xl3 h VAL 13 CO 0.02 0.03 -0.48 0.00 0.02 0.00 0.00 177.57 177.16 1xl3 h ALA 14 N 1.59 0.99 -0.41 1.67 0.00 -0.83 -1.68 119.26 120.59 1xl3 h ALA 14 Ca 0.36 -0.46 -0.10 0.00 0.00 0.00 0.00 54.91 54.71 1xl3 h ALA 14 Cb 0.60 -0.09 -0.01 0.00 0.00 0.00 0.00 17.79 18.29 1xl3 h ALA 14 CO -0.53 0.64 -0.15 1.25 0.00 0.00 0.00 179.25 180.46 1xl3 h LEU 15 N 0.22 0.85 -0.56 0.00 5.85 -0.08 -3.00 115.31 118.58 1xl3 h LEU 15 Ca 0.01 -0.38 -0.02 0.00 0.84 0.00 0.00 57.88 58.33 1xl3 h LEU 15 Cb 0.93 -0.23 -0.00 0.00 0.37 0.00 0.00 40.66 41.72 1xl3 h LEU 15 CO 0.08 1.04 -0.09 0.58 -0.34 0.00 0.00 178.44 179.71 1xl3 h VAL 16 N 0.65 0.17 -0.26 1.05 2.07 -0.95 -3.46 116.25 115.51 1xl3 h VAL 16 Ca 0.10 -1.02 -0.71 0.00 0.82 0.00 0.00 66.70 65.89 1xl3 h VAL 16 Cb 0.70 1.88 -0.05 0.00 -1.52 0.00 0.00 31.29 32.30 1xl3 h VAL 16 CO 0.05 0.09 3.05 -0.67 0.02 0.00 0.00 177.57 180.11 1xl3 n ASP 17 N -3.15 5.01 -3.80 0.57 -0.08 -0.64 -4.50 116.55 109.96 1xl3 n ASP 17 Ca 0.02 -2.85 -0.23 0.00 -1.51 0.00 0.00 54.79 50.22 1xl3 n ASP 17 Cb 0.48 -1.60 -0.17 0.00 2.34 0.00 0.00 41.12 42.16 1xl3 n ASP 17 CO 0.00 0.00 0.00 -0.13 0.12 0.00 0.00 177.20 177.19 1xl3 s ARG 19 N 2.41 0.70 -0.89 -0.67 1.81 -1.26 -5.06 118.95 115.99 1xl3 s ARG 19 Ca 0.50 0.05 -0.04 0.00 -1.72 0.00 0.00 55.73 54.52 1xl3 s ARG 19 Cb 0.14 -0.99 -0.04 0.00 -0.45 0.00 0.00 34.95 33.61 1xl3 s ARG 19 CO -0.07 -0.27 0.77 0.91 -0.68 0.00 0.00 175.30 175.96 1xl3 n TRP 20 N 4.96 -1.96 -0.61 -0.53 7.02 -1.26 -4.96 117.44 120.10 1xl3 n TRP 20 Ca -0.10 0.72 -0.31 0.00 -1.02 0.00 0.00 57.50 56.79 1xl3 n TRP 20 Cb 0.50 -4.02 0.20 0.00 -2.42 0.00 0.00 31.31 25.58 1xl3 n TRP 20 CO 0.00 0.00 0.00 0.00 -2.02 0.00 0.00 177.69 175.67 1xl3 n ALA 21 N -3.09 -3.39 -3.87 6.99 0.00 -1.26 -5.05 120.51 110.84 1xl3 n ALA 21 Ca -0.10 -1.16 -0.16 0.00 0.00 0.00 0.00 53.44 52.02 1xl3 n ALA 21 Cb 0.61 -1.76 -0.05 0.00 0.00 0.00 0.00 19.45 18.25 1xl3 n ALA 21 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.50 177.91 1xl3 n GLY 22 N 1.51 3.15 0.23 0.00 0.00 -1.26 -4.93 105.19 103.89 1xl3 n GLY 22 Ca 0.03 -1.80 -0.01 0.00 0.00 0.00 0.00 46.02 44.24 1xl3 n GLY 22 CO 0.00 0.00 0.00 1.19 0.00 0.00 0.00 173.32 174.51 1xl3 h ILE 23 N 1.75 1.24 0.00 -0.61 2.10 -1.97 -2.52 117.51 117.50 1xl3 h ILE 23 Ca -0.17 -1.08 -0.05 0.00 1.08 0.00 0.00 64.86 64.64 1xl3 h ILE 23 Cb 0.85 1.31 -0.01 0.00 -1.09 0.00 0.00 36.82 37.88 1xl3 h ILE 23 CO 0.24 0.34 -0.23 0.45 -1.08 0.00 0.00 178.15 177.87 1xl3 h HIS 24 N 0.32 0.00 -0.06 2.19 3.86 -1.97 -2.47 115.15 117.02 1xl3 h HIS 24 Ca 0.05 0.00 -0.10 0.00 -1.16 0.00 0.00 60.37 59.17 1xl3 h HIS 24 Cb 0.55 0.00 -0.01 0.00 1.06 0.00 0.00 27.41 29.00 1xl3 h HIS 24 CO 0.01 0.23 -0.42 -0.44 0.86 0.00 0.00 177.93 178.18 1xl3 h ASP 25 N 0.00 0.13 0.43 2.45 3.32 -1.86 -0.15 116.42 120.73 1xl3 h ASP 25 Ca -0.00 -0.05 -0.24 0.00 0.02 0.00 0.00 57.03 56.76 1xl3 h ASP 25 Cb 0.86 -0.04 0.00 0.00 0.22 0.00 0.00 39.33 40.38 1xl3 h ASP 25 CO 0.03 0.54 -1.02 0.40 -1.72 0.00 0.00 179.24 177.47 1xl3 h ILE 26 N 0.10 1.43 0.00 0.35 2.04 -1.48 -3.29 117.51 116.66 1xl3 h ILE 26 Ca 0.01 -2.62 -0.13 0.00 1.00 0.00 0.00 64.86 63.12 1xl3 h ILE 26 Cb 0.79 2.56 -0.02 0.00 -0.74 0.00 0.00 36.82 39.41 1xl3 h ILE 26 CO 0.06 0.77 -0.63 -0.33 0.00 0.00 0.00 178.15 178.02 1xl3 h GLU 27 N 0.18 0.00 -0.79 2.37 5.08 -1.19 -2.80 114.58 117.43 1xl3 h GLU 27 Ca -0.09 0.00 0.10 0.00 -1.00 0.00 0.00 59.36 58.37 1xl3 h GLU 27 Cb 1.68 0.00 -0.08 0.00 0.50 0.00 0.00 28.75 30.85 1xl3 h GLU 27 CO 0.17 0.63 0.43 1.25 -1.00 0.00 0.00 179.01 180.49 1xl3 h HIS 28 N 0.00 0.77 -0.72 4.33 2.76 -1.10 -1.31 115.15 119.89 1xl3 h HIS 28 Ca -0.01 0.03 0.03 0.00 -2.20 0.00 0.00 60.37 58.23 1xl3 h HIS 28 Cb 1.19 -0.23 -0.05 0.00 1.55 0.00 0.00 27.41 29.88 1xl3 h HIS 28 CO 0.00 0.29 0.44 -0.07 -1.30 0.00 0.00 177.93 177.29 1xl3 h LEU 29 N 0.71 0.72 -0.24 0.26 3.38 -1.57 -2.98 115.31 115.58 1xl3 h LEU 29 Ca 0.39 0.00 -0.08 0.00 0.09 0.00 0.00 57.88 58.28 1xl3 h LEU 29 Cb 0.40 -0.15 -0.01 0.00 0.09 0.00 0.00 40.66 41.00 1xl3 h LEU 29 CO -0.27 0.49 -0.16 0.00 0.09 0.00 0.00 178.44 178.59 1xl3 h ALA 30 N 1.31 0.35 -0.50 1.53 0.00 -1.27 -2.95 119.26 117.73 1xl3 h ALA 30 Ca 0.29 -0.33 0.12 0.00 0.00 0.00 0.00 54.91 54.99 1xl3 h ALA 30 Cb 0.04 -0.08 -0.03 0.00 0.00 0.00 0.00 17.79 17.73 1xl3 h ALA 30 CO -0.12 0.25 0.35 -0.91 0.00 0.00 0.00 179.25 178.82 1xl3 h ASN 31 N 0.25 0.15 0.18 0.00 -0.26 -1.26 -0.91 115.58 113.73 1xl3 h ASN 31 Ca 0.05 0.00 -0.02 0.00 -0.56 0.00 0.00 56.30 55.77 1xl3 h ASN 31 Cb 0.68 -0.03 -0.00 0.00 -1.06 0.00 0.00 38.32 37.92 1xl3 h ASN 31 CO 0.04 0.09 -0.11 0.00 -1.06 0.00 0.00 177.43 176.39 1xl3 h ALA 32 N 1.75 1.59 0.00 -0.83 0.00 -1.36 -2.48 119.26 117.94 1xl3 h ALA 32 Ca 0.24 -0.10 0.00 0.00 0.00 0.00 0.00 54.91 55.05 1xl3 h ALA 32 Cb 0.72 -0.02 0.00 0.00 0.00 0.00 0.00 17.79 18.50 1xl3 h ALA 32 CO -0.03 0.14 -0.67 0.74 0.00 0.00 0.00 179.25 179.43 1xl3 h PHE 33 N 0.00 0.00 -5.93 0.00 -1.00 -1.26 -3.45 116.94 105.30 1xl3 h PHE 33 Ca -0.00 0.00 -0.20 0.00 2.81 0.00 0.00 57.97 60.58 1xl3 h PHE 33 Cb 0.23 0.00 0.00 0.00 3.61 0.00 0.00 35.95 39.79 1xl3 h PHE 33 CO 0.00 0.00 -0.46 0.45 -1.61 0.00 0.00 178.31 176.69 1xl3 n SER 34 N -2.60 -6.62 -4.69 2.17 2.88 -0.93 -4.88 113.62 98.94 1xl3 n SER 34 Ca 0.02 -0.41 -0.42 0.00 -1.33 0.00 0.00 58.87 56.73 1xl3 n SER 34 Cb 0.51 -3.84 -0.03 0.00 -0.75 0.00 0.00 64.21 60.10 1xl3 n SER 34 CO 0.00 0.00 0.00 -0.76 -1.23 0.00 0.00 175.04 173.05 1xl3 s LEU 35 N -4.33 4.27 -1.09 2.46 1.43 -1.26 -5.00 118.68 115.16 1xl3 s LEU 35 Ca 0.01 1.45 -0.04 0.00 -1.03 0.00 0.00 54.13 54.51 1xl3 s LEU 35 Cb -0.00 -3.44 0.31 0.00 0.03 0.00 0.00 46.19 43.08 1xl3 s LEU 35 CO 0.81 -0.36 1.49 -0.81 0.23 0.00 0.00 176.35 177.71 1xl3 n PRO 36 N 4.69 4.45 0.00 1.29 -0.04 -1.26 -4.89 135.00 139.24 1xl3 n PRO 36 Ca 0.06 -4.53 0.00 0.00 -0.04 0.00 0.00 63.50 58.99 1xl3 n PRO 36 Cb 0.49 -2.52 0.00 0.00 -0.04 0.00 0.00 33.50 31.43 1xl3 n PRO 36 CO 0.00 0.00 0.00 2.41 -0.04 0.00 0.00 175.50 177.87 1xl3 n THR 37 N 1.38 0.00 0.02 0.52 -1.04 -1.26 -5.00 114.28 108.90 1xl3 n THR 37 Ca 0.26 0.00 -0.05 0.00 -2.04 0.00 0.00 64.05 62.23 1xl3 n THR 37 Cb 0.33 0.00 0.16 0.00 -1.82 0.00 0.00 70.33 69.01 1xl3 n THR 37 CO 0.00 0.00 0.00 -0.65 -0.64 0.00 0.00 175.07 173.78 1xl3 h PRO 38 N 0.00 0.47 -0.06 -2.82 0.11 -1.97 -3.24 132.00 124.49 1xl3 h PRO 38 Ca 0.00 -0.21 -0.11 0.00 0.11 0.00 0.00 66.00 65.79 1xl3 h PRO 38 Cb 0.00 -0.01 -0.01 0.00 0.11 0.00 0.00 31.00 31.09 1xl3 h PRO 38 CO 0.00 0.75 -0.46 1.05 -0.21 0.00 0.00 178.00 179.13 1xl3 h GLU 39 N 0.40 0.15 -1.25 1.05 9.09 -1.96 -2.38 114.58 119.67 1xl3 h GLU 39 Ca 0.04 -0.08 0.00 0.00 0.05 0.00 0.00 59.36 59.38 1xl3 h GLU 39 Cb 0.80 0.00 0.00 0.00 -1.65 0.00 0.00 28.75 27.90 1xl3 h GLU 39 CO 0.06 0.59 0.00 -0.89 0.05 0.00 0.00 179.01 178.82 1xl3 n ILE 40 N -3.98 0.35 0.00 -1.06 5.41 -1.22 -2.08 119.36 116.77 1xl3 n ILE 40 Ca -0.02 0.00 0.00 0.00 1.00 0.00 0.00 62.75 63.73 1xl3 n ILE 40 Cb 0.51 -0.60 0.00 0.00 -0.71 0.00 0.00 39.64 38.83 1xl3 n ILE 40 CO 0.00 0.00 0.00 0.52 0.00 0.00 0.00 176.55 177.07 1xl3 n VAL 42 N 0.64 0.00 -0.03 1.39 0.31 -0.90 -0.94 118.33 118.80 1xl3 n VAL 42 Ca 0.00 0.00 -0.10 0.00 -0.01 0.00 0.00 64.34 64.23 1xl3 n VAL 42 Cb 0.20 0.00 -0.03 0.00 -0.91 0.00 0.00 33.84 33.10 1xl3 n VAL 42 CO 0.00 0.00 0.00 -0.09 -1.32 0.00 0.00 176.83 175.42 1xl3 h ARG 43 N 0.00 0.18 -0.68 5.55 9.65 -1.71 -1.87 114.38 125.50 1xl3 h ARG 43 Ca 0.00 -0.01 0.15 0.00 -1.10 0.00 0.00 59.98 59.02 1xl3 h ARG 43 Cb 0.00 -0.04 -0.12 0.00 -1.39 0.00 0.00 29.97 28.42 1xl3 h ARG 43 CO 0.00 0.12 -0.00 0.35 2.80 0.00 0.00 179.97 183.24 1xl3 h PHE 44 N 0.18 -0.06 0.00 2.20 3.57 -1.33 0.02 116.94 121.53 1xl3 h PHE 44 Ca 0.07 0.05 -0.17 0.00 3.53 0.00 0.00 57.97 61.45 1xl3 h PHE 44 Cb 0.02 0.13 -0.02 0.00 2.79 0.00 0.00 35.95 38.87 1xl3 h PHE 44 CO -0.10 -0.20 -0.80 1.88 -2.23 0.00 0.00 178.31 176.86 1xl3 h TYR 45 N 0.11 0.03 -0.22 0.41 0.99 -1.79 0.21 116.97 116.72 1xl3 h TYR 45 Ca 0.36 -0.02 -0.07 0.00 2.00 0.00 0.00 58.73 61.01 1xl3 h TYR 45 Cb 0.61 -0.00 -0.00 0.00 1.00 0.00 0.00 36.73 38.33 1xl3 h TYR 45 CO -0.40 0.81 -0.13 1.96 -0.00 0.00 0.00 178.16 180.40 1xl3 h GLN 46 N 0.01 0.47 -0.04 4.88 4.20 -0.46 -3.16 115.11 121.01 1xl3 h GLN 46 Ca -0.01 -0.22 -0.11 0.00 0.06 0.00 0.00 58.65 58.37 1xl3 h GLN 46 Cb 1.42 -0.01 -0.01 0.00 0.30 0.00 0.00 27.48 29.18 1xl3 h GLN 46 CO 0.11 0.77 -0.48 -0.44 -0.67 0.00 0.00 178.83 178.11 1xl3 h ASP 47 N 0.17 0.11 0.00 1.46 3.32 -1.00 -2.50 116.42 117.97 1xl3 h ASP 47 Ca 0.04 -0.05 0.00 0.00 0.02 0.00 0.00 57.03 57.05 1xl3 h ASP 47 Cb 0.64 -0.03 0.00 0.00 0.22 0.00 0.00 39.33 40.16 1xl3 h ASP 47 CO 0.04 0.58 0.00 -0.11 -1.72 0.00 0.00 179.24 178.02 1xl3 n LEU 48 N -3.96 0.18 0.00 1.55 7.94 0.06 -1.54 117.00 121.22 1xl3 n LEU 48 Ca -0.02 -0.09 0.00 0.00 -1.11 0.00 0.00 56.01 54.80 1xl3 n LEU 48 Cb 0.51 -0.09 0.00 0.00 0.53 0.00 0.00 43.42 44.38 1xl3 n LEU 48 CO 0.41 0.04 0.00 -1.14 -1.11 0.00 0.00 177.39 175.60 1xl3 n ARG 50 N 0.17 0.00 0.04 1.96 0.63 -0.94 -1.06 116.66 117.46 1xl3 n ARG 50 Ca 0.00 0.00 -0.10 0.00 -0.92 0.00 0.00 57.85 56.83 1xl3 n ARG 50 Cb 0.04 0.00 -0.04 0.00 0.45 0.00 0.00 32.46 32.91 1xl3 n ARG 50 CO 0.00 0.00 0.00 1.98 -2.51 0.00 0.00 177.63 177.10 1xl3 h MET 51 N 0.00 -0.23 -0.20 -0.14 4.05 -1.55 -2.78 114.93 114.06 1xl3 h MET 51 Ca 0.00 0.02 -0.03 0.00 -0.28 0.00 0.00 59.70 59.40 1xl3 h MET 51 Cb 0.00 0.05 -0.01 0.00 -0.80 0.00 0.00 31.60 30.84 1xl3 h MET 51 CO 0.00 -0.16 -0.02 0.74 0.23 0.00 0.00 176.91 177.70 1xl3 h PHE 52 N -0.24 0.30 0.00 1.39 0.04 -1.38 -2.49 116.94 114.57 1xl3 h PHE 52 Ca 0.06 -0.02 -0.02 0.00 2.80 0.00 0.00 57.97 60.79 1xl3 h PHE 52 Cb 0.33 -0.09 -0.00 0.00 2.20 0.00 0.00 35.95 38.38 1xl3 h PHE 52 CO -0.23 0.34 -0.10 -0.09 -0.60 0.00 0.00 178.31 177.63 1xl3 h ARG 53 N 0.29 0.00 -0.02 1.51 2.43 -1.75 -2.76 114.38 114.09 1xl3 h ARG 53 Ca 0.07 0.00 0.00 0.00 -0.81 0.00 0.00 59.98 59.24 1xl3 h ARG 53 Cb 0.24 0.00 0.00 0.00 -0.42 0.00 0.00 29.97 29.79 1xl3 h ARG 53 CO 0.01 0.10 -0.09 1.28 -1.51 0.00 0.00 179.97 179.75 1xl3 n LEU 54 N -3.22 2.01 -4.77 3.80 4.77 -0.95 -4.93 117.00 113.72 1xl3 n LEU 54 Ca 0.01 -0.67 -0.40 0.00 -0.03 0.00 0.00 56.01 54.92 1xl3 n LEU 54 Cb 0.38 -0.02 -0.02 0.00 -2.33 0.00 0.00 43.42 41.43 1xl3 n LEU 54 CO 0.30 0.34 0.91 -0.36 -1.33 0.00 0.00 177.39 177.26 1xl3 s PHE 55 N -2.13 3.14 0.72 -1.77 0.40 -1.04 -4.99 117.98 112.31 1xl3 s PHE 55 Ca 0.30 1.50 -0.15 0.00 -0.60 0.00 0.00 56.93 57.98 1xl3 s PHE 55 Cb 0.20 -3.55 0.03 0.00 0.51 0.00 0.00 43.02 40.22 1xl3 s PHE 55 CO 0.38 -1.51 1.23 -1.25 0.70 0.00 0.00 175.22 174.76 1xl3 s PRO 56 N -1.85 2.16 0.47 0.24 0.04 -1.26 -4.89 135.00 129.91 1xl3 s PRO 56 Ca 0.50 1.84 0.15 0.00 0.04 0.00 0.00 61.00 63.52 1xl3 s PRO 56 Cb -0.36 -1.83 1.09 0.00 0.04 0.00 0.00 34.50 33.44 1xl3 s PRO 56 CO 0.48 -1.84 2.05 -0.07 0.04 0.00 0.00 177.00 177.65 1xl3 h LEU 57 N -0.18 0.01 -1.79 -3.56 3.38 -1.96 -2.64 115.31 108.56 1xl3 h LEU 57 Ca -0.48 -0.00 0.27 0.00 0.09 0.00 0.00 57.88 57.76 1xl3 h LEU 57 Cb 1.31 -0.00 -0.05 0.00 0.09 0.00 0.00 40.66 42.00 1xl3 h LEU 57 CO 0.50 0.12 0.69 1.23 0.09 0.00 0.00 178.44 181.07 1xl3 h GLY 58 N 0.36 0.39 2.00 0.83 0.00 -2.02 -2.64 103.07 101.99 1xl3 h GLY 58 Ca 0.00 -0.07 -0.00 0.00 0.00 0.00 0.00 47.33 47.25 1xl3 h GLY 58 CO 0.02 -0.03 -0.02 -0.39 0.00 0.00 0.00 176.54 176.12 1xl3 h VAL 59 N 0.15 0.04 -3.34 4.60 -1.51 -1.84 -3.45 116.25 110.89 1xl3 h VAL 59 Ca 0.50 -1.00 -0.50 0.00 -1.23 0.00 0.00 66.70 64.47 1xl3 h VAL 59 Cb 1.70 1.97 0.01 0.00 -2.13 0.00 0.00 31.29 32.84 1xl3 h VAL 59 CO -0.09 0.02 -0.02 -0.36 -1.23 0.00 0.00 177.57 175.89 1xl3 s PHE 60 N -3.25 3.51 0.18 5.19 0.40 -1.00 -4.93 117.98 118.08 1xl3 s PHE 60 Ca 0.06 0.72 -0.08 0.00 -0.60 0.00 0.00 56.93 57.03 1xl3 s PHE 60 Cb 0.06 -2.19 0.07 0.00 0.51 0.00 0.00 43.02 41.47 1xl3 s PHE 60 CO 0.66 -0.03 1.60 1.03 0.70 0.00 0.00 175.22 179.18 1xl3 h SER 61 N 0.97 0.98 -4.94 1.36 0.87 -1.86 -3.47 113.55 107.45 1xl3 h SER 61 Ca -0.48 -0.34 -0.04 0.00 -1.23 0.00 0.00 61.79 59.71 1xl3 h SER 61 Cb 1.20 -0.27 -0.17 0.00 -0.44 0.00 0.00 62.40 62.72 1xl3 h SER 61 CO 0.63 1.12 0.22 -1.81 -0.53 0.00 0.00 176.83 176.46 1xl3 s ASP 62 N -6.69 -0.61 0.31 6.23 -0.00 -1.26 -5.00 116.67 109.64 1xl3 s ASP 62 Ca -0.11 0.48 0.04 0.00 -0.00 0.00 0.00 52.55 52.95 1xl3 s ASP 62 Cb 0.13 0.54 0.51 0.00 -0.00 0.00 0.00 42.92 44.10 1xl3 s ASP 62 CO 0.86 -0.70 1.80 -0.08 -0.00 0.00 0.00 175.17 177.04 1xl3 h GLU 63 N 2.66 0.47 -0.44 8.23 4.57 -1.94 -1.01 114.58 127.12 1xl3 h GLU 63 Ca -0.28 -0.14 -0.02 0.00 -1.18 0.00 0.00 59.36 57.74 1xl3 h GLU 63 Cb 1.19 -0.05 -0.02 0.00 -0.16 0.00 0.00 28.75 29.72 1xl3 h GLU 63 CO 0.38 0.62 0.21 1.49 -1.18 0.00 0.00 179.01 180.53 1xl3 h GLU 64 N 0.44 0.63 -0.21 1.92 4.81 -1.99 0.34 114.58 120.52 1xl3 h GLU 64 Ca 0.08 -0.09 -0.10 0.00 -0.13 0.00 0.00 59.36 59.12 1xl3 h GLU 64 Cb 0.52 -0.11 -0.01 0.00 0.63 0.00 0.00 28.75 29.77 1xl3 h GLU 64 CO 0.03 0.53 -0.31 1.96 -0.73 0.00 0.00 179.01 180.50 1xl3 h GLN 65 N 0.56 0.42 -0.44 1.92 1.08 -1.92 0.45 115.11 117.18 1xl3 h GLN 65 Ca 0.15 -0.17 0.00 0.00 -1.45 0.00 0.00 58.65 57.18 1xl3 h GLN 65 Cb 0.11 -0.02 -0.02 0.00 -0.05 0.00 0.00 27.48 27.50 1xl3 h GLN 65 CO -0.02 0.69 0.28 -0.09 -0.95 0.00 0.00 178.83 178.74 1xl3 h ARG 66 N 0.36 0.58 -0.14 1.46 2.43 -0.82 -0.81 114.38 117.44 1xl3 h ARG 66 Ca 0.05 -0.04 -0.04 0.00 -0.81 0.00 0.00 59.98 59.13 1xl3 h ARG 66 Cb 0.73 -0.13 -0.00 0.00 -0.42 0.00 0.00 29.97 30.15 1xl3 h ARG 66 CO 0.06 0.40 -0.08 1.96 -1.51 0.00 0.00 179.97 180.80 1xl3 h GLN 67 N 0.59 0.31 -0.83 0.20 1.08 -0.80 -1.52 115.11 114.14 1xl3 h GLN 67 Ca 0.16 -0.14 0.19 0.00 -1.45 0.00 0.00 58.65 57.41 1xl3 h GLN 67 Cb -0.04 -0.01 -0.12 0.00 -0.05 0.00 0.00 27.48 27.27 1xl3 h GLN 67 CO -0.03 0.65 0.32 -0.97 -0.95 0.00 0.00 178.83 177.85 1xl3 h ASN 68 N -0.04 0.23 -0.29 1.46 -0.73 -0.89 0.18 115.58 115.51 1xl3 h ASN 68 Ca 0.03 0.14 -0.15 0.00 1.87 0.00 0.00 56.30 58.20 1xl3 h ASN 68 Cb 0.57 0.14 -0.00 0.00 0.27 0.00 0.00 38.32 39.30 1xl3 h ASN 68 CO 0.02 0.01 -0.39 0.25 -0.37 0.00 0.00 177.43 176.95 1xl3 h LEU 69 N 0.38 0.85 -1.10 0.34 5.85 -0.59 -1.71 115.31 119.32 1xl3 h LEU 69 Ca 0.49 -0.50 -0.09 0.00 0.84 0.00 0.00 57.88 58.62 1xl3 h LEU 69 Cb 0.88 -0.24 -0.01 0.00 0.37 0.00 0.00 40.66 41.66 1xl3 h LEU 69 CO -0.50 1.18 -0.38 -0.07 -0.34 0.00 0.00 178.44 178.33 1xl3 h LEU 70 N 0.53 0.13 -0.69 2.25 3.38 -0.63 -2.06 115.31 118.24 1xl3 h LEU 70 Ca 0.03 -0.05 -0.10 0.00 0.09 0.00 0.00 57.88 57.85 1xl3 h LEU 70 Cb 0.98 -0.04 -0.02 0.00 0.09 0.00 0.00 40.66 41.68 1xl3 h LEU 70 CO 0.09 0.51 -0.12 -0.61 0.09 0.00 0.00 178.44 178.40 1xl3 h GLN 71 N 0.11 0.90 -0.39 1.13 5.75 -0.39 -2.24 115.11 119.99 1xl3 h GLN 71 Ca 0.01 -0.32 -0.12 0.00 -0.15 0.00 0.00 58.65 58.07 1xl3 h GLN 71 Cb 0.73 -0.06 -0.01 0.00 1.07 0.00 0.00 27.48 29.20 1xl3 h GLN 71 CO 0.05 0.96 -0.25 0.52 -2.65 0.00 0.00 178.83 177.47 1xl3 h MET 72 N 0.80 0.79 -0.35 1.69 2.86 -0.96 0.31 114.93 120.07 1xl3 h MET 72 Ca 0.13 -0.33 0.05 0.00 -2.06 0.00 0.00 59.70 57.49 1xl3 h MET 72 Cb 0.64 -0.03 -0.05 0.00 0.06 0.00 0.00 31.60 32.23 1xl3 h MET 72 CO 0.04 0.95 0.06 0.00 1.06 0.00 0.00 176.91 179.03 1xl3 h GLN 74 N 0.18 0.58 -0.49 0.00 5.75 -1.16 0.12 115.11 120.08 1xl3 h GLN 74 Ca 0.16 -0.03 -0.02 0.00 -0.15 0.00 0.00 58.65 58.61 1xl3 h GLN 74 Cb 0.19 -0.13 -0.02 0.00 1.07 0.00 0.00 27.48 28.59 1xl3 h GLN 74 CO -0.22 0.38 0.21 -0.91 -2.65 0.00 0.00 178.83 175.64 1xl3 h ASN 75 N 0.59 0.62 -0.31 -0.69 2.35 -0.74 -1.41 115.58 115.99 1xl3 h ASN 75 Ca 0.17 -0.06 -0.04 0.00 -0.55 0.00 0.00 56.30 55.82 1xl3 h ASN 75 Cb -0.05 -0.16 -0.01 0.00 0.05 0.00 0.00 38.32 38.15 1xl3 h ASN 75 CO -0.05 0.55 0.05 0.00 -1.65 0.00 0.00 177.43 176.33 1xl3 h ALA 76 N 1.54 0.42 -0.32 -0.83 0.00 0.74 0.53 119.26 121.34 1xl3 h ALA 76 Ca 0.17 -0.20 0.04 0.00 0.00 0.00 0.00 54.91 54.92 1xl3 h ALA 76 Cb 0.11 -0.12 -0.04 0.00 0.00 0.00 0.00 17.79 17.75 1xl3 h ALA 76 CO -0.02 0.12 0.11 0.82 0.00 0.00 0.00 179.25 180.28 1xl3 h ILE 77 N 0.35 0.91 -0.22 0.00 2.04 -0.58 -0.96 117.51 119.05 1xl3 h ILE 77 Ca 0.09 -0.08 0.02 0.00 1.00 0.00 0.00 64.86 65.90 1xl3 h ILE 77 Cb 0.36 0.64 -0.02 0.00 -0.74 0.00 0.00 36.82 37.05 1xl3 h ILE 77 CO 0.01 0.04 0.06 0.44 0.00 0.00 0.00 178.15 178.71 1xl3 h ASP 78 N 0.24 0.06 -0.96 1.72 5.19 -1.12 -0.07 116.42 121.49 1xl3 h ASP 78 Ca 0.14 0.03 0.18 0.00 -0.62 0.00 0.00 57.03 56.76 1xl3 h ASP 78 Cb 0.12 0.02 -0.10 0.00 0.18 0.00 0.00 39.33 39.55 1xl3 h ASP 78 CO -0.15 0.06 0.55 -0.03 -3.12 0.00 0.00 179.24 176.55 1xl3 h MET 79 N 0.16 0.69 0.03 3.56 1.85 -0.58 -1.48 114.93 119.16 1xl3 h MET 79 Ca 0.10 -0.04 -0.22 0.00 -0.61 0.00 0.00 59.70 58.92 1xl3 h MET 79 Cb 0.07 -0.16 -0.01 0.00 0.43 0.00 0.00 31.60 31.94 1xl3 h MET 79 CO -0.11 0.46 -0.97 0.00 -0.40 0.00 0.00 176.91 175.89 1xl3 h ALA 80 N 1.62 0.38 0.42 0.39 0.00 0.03 -1.77 119.26 120.33 1xl3 h ALA 80 Ca 0.54 -0.76 -0.02 0.00 0.00 0.00 0.00 54.91 54.67 1xl3 h ALA 80 Cb 0.83 -0.05 0.00 0.00 0.00 0.00 0.00 17.79 18.57 1xl3 h ALA 80 CO -0.38 0.92 -0.20 0.82 0.00 0.00 0.00 179.25 180.40 1xl3 h ILE 81 N 0.13 0.56 -0.59 0.00 2.04 -0.86 -1.02 117.51 117.77 1xl3 h ILE 81 Ca -0.07 -0.36 0.12 0.00 1.00 0.00 0.00 64.86 65.54 1xl3 h ILE 81 Cb 1.63 0.72 -0.09 0.00 -0.74 0.00 0.00 36.82 38.34 1xl3 h ILE 81 CO 0.16 0.06 0.08 -0.33 0.00 0.00 0.00 178.15 178.12 1xl3 h GLU 82 N -0.79 0.20 -0.90 2.37 5.08 -1.25 0.46 114.58 119.75 1xl3 h GLU 82 Ca -0.06 -0.01 -0.02 0.00 -1.00 0.00 0.00 59.36 58.28 1xl3 h GLU 82 Cb 0.54 -0.04 -0.04 0.00 0.50 0.00 0.00 28.75 29.70 1xl3 h GLU 82 CO 0.09 0.13 0.50 1.03 -1.00 0.00 0.00 179.01 179.77 1xl3 h SER 83 N 0.20 1.12 -0.67 1.42 0.87 -1.27 0.24 113.55 115.46 1xl3 h SER 83 Ca 0.31 -0.09 0.03 0.00 -1.23 0.00 0.00 61.79 60.81 1xl3 h SER 83 Cb 0.48 -0.28 -0.04 0.00 -0.44 0.00 0.00 62.40 62.11 1xl3 h SER 83 CO -0.44 0.89 0.41 -0.08 -0.53 0.00 0.00 176.83 177.08 1xl3 h GLU 84 N 1.26 0.78 -0.20 2.24 4.81 -0.34 -2.30 114.58 120.82 1xl3 h GLU 84 Ca 0.32 -0.05 -0.04 0.00 -0.13 0.00 0.00 59.36 59.47 1xl3 h GLU 84 Cb 0.01 -0.17 -0.01 0.00 0.63 0.00 0.00 28.75 29.21 1xl3 h GLU 84 CO -0.05 0.51 -0.02 0.93 -0.73 0.00 0.00 179.01 179.65 1xl3 h GLU 85 N 0.80 0.36 -0.65 1.92 5.08 0.15 -2.90 114.58 119.33 1xl3 h GLU 85 Ca 0.27 -0.12 0.10 0.00 -1.00 0.00 0.00 59.36 58.61 1xl3 h GLU 85 Cb 0.04 -0.03 -0.07 0.00 0.50 0.00 0.00 28.75 29.19 1xl3 h GLU 85 CO -0.12 0.58 0.26 0.93 -1.00 0.00 0.00 179.01 179.67 1xl3 h GLU 86 N 0.10 0.44 -0.02 2.33 5.08 -0.45 0.22 114.58 122.29 1xl3 h GLU 86 Ca 0.05 -0.03 -0.00 0.00 -1.00 0.00 0.00 59.36 58.38 1xl3 h GLU 86 Cb 0.43 -0.10 -0.00 0.00 0.50 0.00 0.00 28.75 29.58 1xl3 h GLU 86 CO 0.01 0.29 -0.01 0.93 -1.00 0.00 0.00 179.01 179.24 1xl3 h GLU 87 N 0.46 0.02 -0.01 2.33 4.39 -1.39 -2.15 114.58 118.23 1xl3 h GLU 87 Ca 0.33 -0.00 0.00 0.00 0.34 0.00 0.00 59.36 60.03 1xl3 h GLU 87 Cb 0.40 -0.01 0.00 0.00 -0.10 0.00 0.00 28.75 29.05 1xl3 h GLU 87 CO -0.31 0.04 -0.39 1.28 -1.16 0.00 0.00 179.01 178.47 1xl3 n LEU 88 N -4.51 1.56 0.24 1.33 4.77 -0.16 -4.44 117.00 115.78 1xl3 n LEU 88 Ca -0.03 -0.53 0.13 0.00 -0.03 0.00 0.00 56.01 55.55 1xl3 n LEU 88 Cb 0.10 -0.06 0.42 0.00 -2.33 0.00 0.00 43.42 41.56 1xl3 n LEU 88 CO 0.34 0.29 0.85 0.77 -1.33 0.00 0.00 177.39 178.31 1xl3 h SER 89 N 1.84 0.00 -4.15 -1.43 4.64 0.05 -3.44 113.55 111.06 1xl3 h SER 89 Ca 0.00 0.00 -0.65 0.00 -0.47 0.00 0.00 61.79 60.67 1xl3 h SER 89 Cb 0.64 0.00 -0.24 0.00 -0.31 0.00 0.00 62.40 62.49 1xl3 h SER 89 CO 0.00 0.10 -0.86 -1.61 -0.87 0.00 0.00 176.83 173.59 1xl3 s GLU 90 N -3.47 1.50 -0.06 4.77 2.02 -1.26 -5.05 118.70 117.15 1xl3 s GLU 90 Ca 0.03 -1.17 -0.16 0.00 0.02 0.00 0.00 54.97 53.69 1xl3 s GLU 90 Cb 0.08 -1.79 -0.30 0.00 0.10 0.00 0.00 34.13 32.22 1xl3 s GLU 90 CO 0.62 0.44 0.70 1.25 0.02 0.00 0.00 175.26 178.30 1xl3 h LEU 91 N 4.40 0.51 0.00 1.80 5.85 -1.92 -3.50 115.31 122.45 1xl3 h LEU 91 Ca -0.47 -0.90 0.00 0.00 0.84 0.00 0.00 57.88 57.35 1xl3 h LEU 91 Cb 1.16 -0.17 0.00 0.00 0.37 0.00 0.00 40.66 42.02 1xl3 h LEU 91 CO 0.42 1.63 0.00 0.47 -0.34 0.00 0.00 178.44 180.61