#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1xy0 s LEU 2 N 0.00 4.34 0.66 4.03 1.43 -1.26 -5.04 118.68 122.84 1xy0 s LEU 2 Ca 0.00 1.81 -0.07 0.00 -1.03 0.00 0.00 54.13 54.84 1xy0 s LEU 2 Cb 0.00 -3.57 0.03 0.00 0.03 0.00 0.00 46.19 42.68 1xy0 s LEU 2 CO 0.00 -0.43 0.99 -0.94 0.23 0.00 0.00 176.35 176.20 1xy0 s SER 3 N 1.14 5.22 0.28 2.29 1.04 -1.26 -4.86 113.70 117.55 1xy0 s SER 3 Ca 0.55 0.69 -0.02 0.00 0.48 0.00 0.00 55.95 57.65 1xy0 s SER 3 Cb -0.25 -1.50 0.41 0.00 0.10 0.00 0.00 66.02 64.78 1xy0 s SER 3 CO 0.26 -1.35 1.93 -0.65 0.98 0.00 0.00 173.24 174.41 1xy0 h PRO 4 N -0.46 1.14 -0.50 4.02 0.11 -2.00 0.17 132.00 134.49 1xy0 h PRO 4 Ca -0.45 -0.07 -0.00 0.00 0.11 0.00 0.00 66.00 65.59 1xy0 h PRO 4 Cb 1.28 -0.26 -0.02 0.00 0.11 0.00 0.00 31.00 32.11 1xy0 h PRO 4 CO 0.61 0.75 0.30 0.00 -0.21 0.00 0.00 178.00 179.46 1xy0 h ALA 5 N 1.45 0.64 0.08 -0.75 0.00 -1.99 -2.03 119.26 116.66 1xy0 h ALA 5 Ca 0.37 -0.07 0.00 0.00 0.00 0.00 0.00 54.91 55.21 1xy0 h ALA 5 Cb 0.01 -0.20 -0.01 0.00 0.00 0.00 0.00 17.79 17.59 1xy0 h ALA 5 CO -0.11 0.13 -0.07 -0.44 0.00 0.00 0.00 179.25 178.76 1xy0 h ASP 6 N 0.67 -0.18 -0.80 0.00 3.32 -1.70 0.32 116.42 118.06 1xy0 h ASP 6 Ca 0.18 0.02 0.04 0.00 0.02 0.00 0.00 57.03 57.28 1xy0 h ASP 6 Cb -0.01 0.06 -0.05 0.00 0.22 0.00 0.00 39.33 39.56 1xy0 h ASP 6 CO -0.03 -0.11 0.53 0.11 -1.72 0.00 0.00 179.24 178.01 1xy0 h LYS 7 N -0.16 0.95 0.34 3.56 1.57 -0.77 1.00 116.57 123.05 1xy0 h LYS 7 Ca -0.00 -0.06 -0.02 0.00 -1.87 0.00 0.00 60.65 58.71 1xy0 h LYS 7 Cb 0.15 -0.22 0.00 0.00 0.08 0.00 0.00 32.23 32.25 1xy0 h LYS 7 CO -0.01 0.63 -0.16 1.15 -0.57 0.00 0.00 179.45 180.49 1xy0 h THR 8 N 0.98 0.68 -0.51 -0.16 2.02 -0.83 -0.93 112.91 114.17 1xy0 h THR 8 Ca 0.32 -0.32 0.10 0.00 0.77 0.00 0.00 66.41 67.28 1xy0 h THR 8 Cb 0.04 0.85 -0.10 0.00 -1.74 0.00 0.00 68.15 67.21 1xy0 h THR 8 CO -0.09 0.07 -0.11 0.78 0.37 0.00 0.00 175.52 176.53 1xy0 h ASN 9 N -0.63 -0.45 -0.40 4.18 2.35 0.27 0.30 115.58 121.21 1xy0 h ASN 9 Ca -0.05 0.15 -0.02 0.00 -0.55 0.00 0.00 56.30 55.84 1xy0 h ASN 9 Cb 0.45 0.31 -0.02 0.00 0.05 0.00 0.00 38.32 39.11 1xy0 h ASN 9 CO 0.08 -0.16 0.19 0.58 -1.65 0.00 0.00 177.43 176.47 1xy0 h VAL 10 N 0.01 1.17 -0.28 2.81 2.07 -0.71 -1.44 116.25 119.88 1xy0 h VAL 10 Ca 0.25 -0.50 -0.08 0.00 0.82 0.00 0.00 66.70 67.18 1xy0 h VAL 10 Cb 0.38 0.77 -0.01 0.00 -1.52 0.00 0.00 31.29 30.90 1xy0 h VAL 10 CO -0.51 0.19 -0.19 0.11 0.02 0.00 0.00 177.57 177.19 1xy0 h LYS 11 N 0.50 0.51 0.63 1.57 1.57 -0.68 -0.99 116.57 119.68 1xy0 h LYS 11 Ca 0.14 -0.17 -0.03 0.00 -1.87 0.00 0.00 60.65 58.71 1xy0 h LYS 11 Cb 0.12 -0.04 0.01 0.00 0.08 0.00 0.00 32.23 32.40 1xy0 h LYS 11 CO -0.02 0.68 -0.30 0.00 -0.57 0.00 0.00 179.45 179.24 1xy0 h ALA 12 N 1.34 -0.85 -0.45 3.86 0.00 -0.66 -0.71 119.26 121.80 1xy0 h ALA 12 Ca 0.08 -0.21 0.08 0.00 0.00 0.00 0.00 54.91 54.86 1xy0 h ALA 12 Cb 0.59 0.33 -0.07 0.00 0.00 0.00 0.00 17.79 18.63 1xy0 h ALA 12 CO 0.04 -0.84 0.02 0.00 0.00 0.00 0.00 179.25 178.47 1xy0 h ALA 13 N -0.98 0.43 -0.06 0.00 0.00 -1.25 -0.23 119.26 117.18 1xy0 h ALA 13 Ca -0.09 0.12 -0.09 0.00 0.00 0.00 0.00 54.91 54.85 1xy0 h ALA 13 Cb 0.69 0.20 -0.01 0.00 0.00 0.00 0.00 17.79 18.67 1xy0 h ALA 13 CO 0.14 -0.38 -0.39 2.35 0.00 0.00 0.00 179.25 180.97 1xy0 h TRP 14 N 0.13 0.14 -0.60 0.00 2.91 -1.25 -2.60 115.95 114.68 1xy0 h TRP 14 Ca 0.22 -0.04 0.08 0.00 1.13 0.00 0.00 58.89 60.28 1xy0 h TRP 14 Cb 0.32 -0.03 -0.06 0.00 -0.51 0.00 0.00 29.16 28.87 1xy0 h TRP 14 CO -0.27 0.51 0.27 0.78 -1.03 0.00 0.00 178.44 178.69 1xy0 h GLY 15 N 1.20 0.86 2.00 2.65 0.00 0.54 -0.50 103.07 109.82 1xy0 h GLY 15 Ca 0.01 -0.17 -0.08 0.00 0.00 0.00 0.00 47.33 47.09 1xy0 h GLY 15 CO 0.06 0.05 -0.40 0.50 0.00 0.00 0.00 176.54 176.74 1xy0 h LYS 16 N 0.50 0.00 -0.23 4.80 1.79 -1.01 -3.19 116.57 119.22 1xy0 h LYS 16 Ca 0.29 0.00 0.05 0.00 -2.18 0.00 0.00 60.65 58.81 1xy0 h LYS 16 Cb 0.29 0.00 -0.05 0.00 -1.58 0.00 0.00 32.23 30.89 1xy0 h LYS 16 CO -0.25 0.40 -0.09 0.28 -1.08 0.00 0.00 179.45 178.72 1xy0 h VAL 17 N 0.00 0.70 0.00 0.50 2.07 -0.83 -3.46 116.25 115.23 1xy0 h VAL 17 Ca -0.00 0.00 0.00 0.00 0.82 0.00 0.00 66.70 67.52 1xy0 h VAL 17 Cb 0.74 0.70 0.00 0.00 -1.52 0.00 0.00 31.29 31.21 1xy0 h VAL 17 CO 0.05 0.00 0.00 0.61 0.02 0.00 0.00 177.57 178.25 1xy0 n GLY 18 N -1.25 2.61 0.00 2.17 0.00 -1.17 -2.07 105.19 105.48 1xy0 n GLY 18 Ca -0.01 -0.13 0.00 0.00 0.00 0.00 0.00 46.02 45.87 1xy0 n GLY 18 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1xy0 n ALA 19 N 8.15 0.97 1.07 4.61 0.00 -1.26 -2.06 120.51 132.00 1xy0 n ALA 19 Ca 0.00 0.00 0.12 0.00 0.00 0.00 0.00 53.44 53.56 1xy0 n ALA 19 Cb 0.00 -0.90 0.16 0.00 0.00 0.00 0.00 19.45 18.70 1xy0 n ALA 19 CO 0.00 0.00 0.00 0.72 0.00 0.00 0.00 177.50 178.22 1xy0 n HIS 20 N -1.37 0.00 -0.28 0.00 8.25 -0.88 -4.55 115.22 116.38 1xy0 n HIS 20 Ca 0.00 0.00 0.09 0.00 -0.26 0.00 0.00 57.72 57.55 1xy0 n HIS 20 Cb 0.04 -0.11 0.23 0.00 1.12 0.00 0.00 29.99 31.28 1xy0 n HIS 20 CO 0.00 0.00 0.00 0.00 0.64 0.00 0.00 176.34 176.98 1xy0 h ALA 21 N 3.39 1.08 -0.50 -1.41 0.00 -1.53 0.21 119.26 120.50 1xy0 h ALA 21 Ca 0.00 0.22 0.04 0.00 0.00 0.00 0.00 54.91 55.17 1xy0 h ALA 21 Cb 0.55 0.33 -0.04 0.00 0.00 0.00 0.00 17.79 18.63 1xy0 h ALA 21 CO 0.00 -0.43 0.26 0.78 0.00 0.00 0.00 179.25 179.86 1xy0 h GLY 22 N 0.20 0.70 1.23 0.00 0.00 -1.84 0.76 103.07 104.11 1xy0 h GLY 22 Ca 0.49 -0.18 -0.10 0.00 0.00 0.00 0.00 47.33 47.54 1xy0 h GLY 22 CO -0.63 0.12 -0.06 0.83 0.00 0.00 0.00 176.54 176.81 1xy0 h GLU 23 N 0.51 0.92 -0.19 4.80 5.08 -1.37 0.31 114.58 124.65 1xy0 h GLU 23 Ca 0.22 -0.30 -0.18 0.00 -1.00 0.00 0.00 59.36 58.09 1xy0 h GLU 23 Cb 0.11 -0.08 -0.00 0.00 0.50 0.00 0.00 28.75 29.28 1xy0 h GLU 23 CO -0.14 0.95 -0.63 1.88 -1.00 0.00 0.00 179.01 180.07 1xy0 h TYR 24 N 0.84 0.86 0.58 4.33 0.05 -0.43 -0.43 116.97 122.76 1xy0 h TYR 24 Ca 0.15 -0.33 -0.02 0.00 0.05 0.00 0.00 58.73 58.57 1xy0 h TYR 24 Cb 0.57 -0.15 -0.02 0.00 1.01 0.00 0.00 36.73 38.15 1xy0 h TYR 24 CO 0.03 1.11 -0.49 0.78 -1.05 0.00 0.00 178.16 178.55 1xy0 h GLY 25 N 0.90 -1.27 -0.02 3.88 0.00 0.10 -0.05 103.07 106.60 1xy0 h GLY 25 Ca -0.01 0.57 0.16 0.00 0.00 0.00 0.00 47.33 48.05 1xy0 h GLY 25 CO 0.12 -0.40 0.25 0.00 0.00 0.00 0.00 176.54 176.52 1xy0 h ALA 26 N -1.03 1.07 -0.31 3.60 0.00 -0.89 -1.78 119.26 119.91 1xy0 h ALA 26 Ca -0.08 0.15 -0.11 0.00 0.00 0.00 0.00 54.91 54.87 1xy0 h ALA 26 Cb 0.88 0.17 -0.01 0.00 0.00 0.00 0.00 17.79 18.82 1xy0 h ALA 26 CO -0.01 -0.30 -0.27 1.49 0.00 0.00 0.00 179.25 180.17 1xy0 h GLU 27 N 0.35 0.64 -0.74 0.00 4.81 -0.60 -1.06 114.58 117.98 1xy0 h GLU 27 Ca 0.44 -0.26 -0.03 0.00 -0.13 0.00 0.00 59.36 59.37 1xy0 h GLU 27 Cb 0.74 -0.03 -0.03 0.00 0.63 0.00 0.00 28.75 30.06 1xy0 h GLU 27 CO -0.48 0.84 0.32 0.00 -0.73 0.00 0.00 179.01 178.97 1xy0 h ALA 28 N 1.15 0.95 -0.08 2.92 0.00 -0.18 -0.48 119.26 123.54 1xy0 h ALA 28 Ca 0.07 -0.17 -0.01 0.00 0.00 0.00 0.00 54.91 54.81 1xy0 h ALA 28 Cb 0.75 -0.29 -0.00 0.00 0.00 0.00 0.00 17.79 18.25 1xy0 h ALA 28 CO 0.06 0.54 0.03 -0.07 0.00 0.00 0.00 179.25 179.81 1xy0 h LEU 29 N 1.04 0.12 -0.83 0.00 3.38 -1.09 0.15 115.31 118.09 1xy0 h LEU 29 Ca 0.25 -0.20 0.10 0.00 0.09 0.00 0.00 57.88 58.12 1xy0 h LEU 29 Cb 0.16 -0.03 -0.07 0.00 0.09 0.00 0.00 40.66 40.81 1xy0 h LEU 29 CO -0.03 0.28 0.48 -0.08 0.09 0.00 0.00 178.44 179.18 1xy0 h GLU 30 N -0.05 0.77 -0.32 1.13 4.81 -0.99 0.26 114.58 120.19 1xy0 h GLU 30 Ca 0.03 -0.05 -0.10 0.00 -0.13 0.00 0.00 59.36 59.11 1xy0 h GLU 30 Cb 0.21 -0.17 -0.02 0.00 0.63 0.00 0.00 28.75 29.40 1xy0 h GLU 30 CO -0.00 0.51 -0.20 0.00 -0.73 0.00 0.00 179.01 178.59 1xy0 h ARG 31 N 0.79 0.61 -0.39 1.92 3.08 -0.68 -2.67 114.38 117.04 1xy0 h ARG 31 Ca 0.40 -0.22 -0.05 0.00 0.07 0.00 0.00 59.98 60.18 1xy0 h ARG 31 Cb 0.37 -0.04 -0.02 0.00 0.08 0.00 0.00 29.97 30.37 1xy0 h ARG 31 CO -0.25 0.77 0.06 1.98 -1.07 0.00 0.00 179.97 181.47 1xy0 h MET 32 N 0.54 0.65 -0.65 0.04 4.05 0.19 -1.72 114.93 118.03 1xy0 h MET 32 Ca 0.08 -0.17 -0.05 0.00 -0.28 0.00 0.00 59.70 59.28 1xy0 h MET 32 Cb 0.65 -0.08 -0.03 0.00 -0.80 0.00 0.00 31.60 31.34 1xy0 h MET 32 CO 0.05 0.70 0.21 0.74 0.23 0.00 0.00 176.91 178.83 1xy0 h PHE 33 N 0.50 1.02 0.03 1.39 0.04 -0.38 1.00 116.94 120.52 1xy0 h PHE 33 Ca 0.12 -0.09 -0.24 0.00 2.80 0.00 0.00 57.97 60.56 1xy0 h PHE 33 Cb 0.37 -0.30 0.02 0.00 2.20 0.00 0.00 35.95 38.24 1xy0 h PHE 33 CO 0.03 0.81 -0.96 -0.07 -0.60 0.00 0.00 178.31 177.52 1xy0 h LEU 34 N 0.96 0.79 0.04 1.54 3.38 -1.47 -3.20 115.31 117.35 1xy0 h LEU 34 Ca 0.21 -0.77 -0.28 0.00 0.09 0.00 0.00 57.88 57.14 1xy0 h LEU 34 Cb 0.27 -0.24 0.02 0.00 0.09 0.00 0.00 40.66 40.79 1xy0 h LEU 34 CO -0.01 1.46 -1.16 0.28 0.09 0.00 0.00 178.44 179.11 1xy0 h SER 35 N 0.21 0.74 -2.81 -0.43 0.02 -1.20 -3.39 113.55 106.69 1xy0 h SER 35 Ca -0.13 -0.67 -0.61 0.00 -0.84 0.00 0.00 61.79 59.55 1xy0 h SER 35 Cb 1.64 -0.23 -0.40 0.00 0.14 0.00 0.00 62.40 63.54 1xy0 h SER 35 CO 0.19 1.48 -0.75 -0.36 -1.14 0.00 0.00 176.83 176.24 1xy0 s PHE 36 N -3.04 2.43 0.67 3.45 0.40 0.33 -4.98 117.98 117.24 1xy0 s PHE 36 Ca -0.08 -2.86 0.45 0.00 -0.60 0.00 0.00 56.93 53.84 1xy0 s PHE 36 Cb 0.07 -1.90 2.44 0.00 0.51 0.00 0.00 43.02 44.14 1xy0 s PHE 36 CO 0.91 -0.68 2.38 -1.00 0.70 0.00 0.00 175.22 177.53 1xy0 h PRO 37 N 5.57 0.00 0.00 0.24 0.13 -1.73 -1.65 132.00 134.57 1xy0 h PRO 37 Ca 0.19 0.00 -0.03 0.00 -0.87 0.00 0.00 66.00 65.29 1xy0 h PRO 37 Cb 0.83 0.00 -0.00 0.00 0.13 0.00 0.00 31.00 31.96 1xy0 h PRO 37 CO 0.56 0.00 -0.12 1.79 -0.23 0.00 0.00 178.00 180.00 1xy0 h THR 38 N 0.00 0.68 0.00 1.56 1.35 -1.92 -2.29 112.91 112.29 1xy0 h THR 38 Ca -0.00 -0.50 0.00 0.00 -0.55 0.00 0.00 66.41 65.36 1xy0 h THR 38 Cb 0.00 1.31 0.00 0.00 -1.73 0.00 0.00 68.15 67.73 1xy0 h THR 38 CO 0.00 0.12 0.00 0.71 -0.25 0.00 0.00 175.52 176.10 1xy0 h THR 39 N 0.00 0.00 0.00 6.82 1.35 -1.63 -2.44 112.91 117.02 1xy0 h THR 39 Ca -0.00 -0.24 0.00 0.00 -0.55 0.00 0.00 66.41 65.62 1xy0 h THR 39 Cb 0.30 1.03 0.00 0.00 -1.73 0.00 0.00 68.15 67.74 1xy0 h THR 39 CO 0.02 0.00 0.00 1.23 -0.25 0.00 0.00 175.52 176.52 1xy0 h GLY 40 N 1.52 0.00 2.00 5.82 0.00 -1.60 -3.11 103.07 107.70 1xy0 h GLY 40 Ca 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47.33 47.33 1xy0 h GLY 40 CO 0.00 0.00 0.00 -0.91 0.00 0.00 0.00 176.54 175.63 1xy0 h THR 41 N 0.00 0.00 -0.02 4.70 1.35 -1.63 -0.02 112.91 117.29 1xy0 h THR 41 Ca 0.00 -0.03 0.00 0.00 -0.55 0.00 0.00 66.41 65.83 1xy0 h THR 41 Cb 0.48 0.79 0.00 0.00 -1.73 0.00 0.00 68.15 67.68 1xy0 h THR 41 CO 0.00 0.00 -0.16 -1.22 -0.25 0.00 0.00 175.52 173.89 1xy0 n TYR 42 N -2.69 0.00 -2.52 4.73 4.01 -1.18 -4.37 117.16 115.15 1xy0 n TYR 42 Ca -0.02 0.00 -0.15 0.00 -0.16 0.00 0.00 57.90 57.57 1xy0 n TYR 42 Cb 0.07 -0.04 0.02 0.00 -0.31 0.00 0.00 39.34 39.08 1xy0 n TYR 42 CO 0.00 0.00 0.00 1.19 -0.46 0.00 0.00 176.86 177.59 1xy0 n PHE 43 N 0.12 2.15 0.29 -0.72 3.01 -0.02 -4.89 117.46 117.40 1xy0 n PHE 43 Ca 0.14 -2.65 0.16 0.00 1.01 0.00 0.00 57.45 56.11 1xy0 n PHE 43 Cb 0.42 -0.25 0.88 0.00 -0.01 0.00 0.00 39.48 40.52 1xy0 n PHE 43 CO 0.00 0.00 0.00 -1.00 1.01 0.00 0.00 176.76 176.77 1xy0 h PRO 44 N 2.64 0.00 -0.21 -1.08 0.13 -1.76 -1.71 132.00 130.02 1xy0 h PRO 44 Ca 0.10 0.00 0.00 0.00 -0.87 0.00 0.00 66.00 65.23 1xy0 h PRO 44 Cb 1.19 0.00 0.00 0.00 0.13 0.00 0.00 31.00 32.32 1xy0 h PRO 44 CO 0.59 0.05 0.00 -2.39 -0.23 0.00 0.00 178.00 176.02 1xy0 n HIS 45 N -3.52 0.27 -4.24 1.56 1.44 -1.26 -4.87 115.22 104.60 1xy0 n HIS 45 Ca -0.02 -0.13 -0.23 0.00 -2.01 0.00 0.00 57.72 55.33 1xy0 n HIS 45 Cb 0.17 0.00 -0.07 0.00 0.12 0.00 0.00 29.99 30.21 1xy0 n HIS 45 CO 0.00 0.00 0.00 -0.06 -2.81 0.00 0.00 176.34 173.47 1xy0 s PHE 46 N -1.73 2.75 -0.40 -1.40 2.99 -0.64 -5.09 117.98 114.45 1xy0 s PHE 46 Ca 0.28 -0.23 -0.16 0.00 0.00 0.00 0.00 56.93 56.82 1xy0 s PHE 46 Cb 0.15 -1.29 0.01 0.00 0.00 0.00 0.00 43.02 41.89 1xy0 s PHE 46 CO 0.22 0.56 0.38 0.34 -0.00 0.00 0.00 175.22 176.72 1xy0 s ASP 47 N -3.72 6.16 -0.00 1.36 2.15 -1.26 -4.96 116.67 116.39 1xy0 s ASP 47 Ca 0.33 -0.67 0.13 0.00 0.43 0.00 0.00 52.55 52.77 1xy0 s ASP 47 Cb -0.06 -2.20 0.37 0.00 -0.30 0.00 0.00 42.92 40.74 1xy0 s ASP 47 CO 0.21 -0.49 1.31 0.18 -0.17 0.00 0.00 175.17 176.20 1xy0 n LEU 48 N 5.42 2.30 -4.75 -1.34 4.77 -1.26 -4.50 117.00 117.64 1xy0 n LEU 48 Ca -0.09 -1.15 -0.35 0.00 -0.03 0.00 0.00 56.01 54.39 1xy0 n LEU 48 Cb 0.48 -0.29 0.05 0.00 -2.33 0.00 0.00 43.42 41.32 1xy0 n LEU 48 CO 0.43 0.56 0.82 -0.94 -1.33 0.00 0.00 177.39 176.93 1xy0 s SER 49 N -0.98 4.92 0.21 -1.43 1.04 -1.26 -4.91 113.70 111.28 1xy0 s SER 49 Ca 0.28 2.33 -0.32 0.00 0.48 0.00 0.00 55.95 58.72 1xy0 s SER 49 Cb 0.15 -2.59 -0.12 0.00 0.10 0.00 0.00 66.02 63.56 1xy0 s SER 49 CO 0.19 -1.77 1.72 1.57 0.98 0.00 0.00 173.24 175.92 1xy0 n HIS 50 N -1.99 2.73 -1.51 5.02 -0.00 -1.26 -1.92 115.22 116.29 1xy0 n HIS 50 Ca 0.13 0.05 -0.08 0.00 0.46 0.00 0.00 57.72 58.28 1xy0 n HIS 50 Cb 0.50 -2.67 -0.02 0.00 -0.12 0.00 0.00 29.99 27.68 1xy0 n HIS 50 CO 0.00 0.00 0.00 0.41 0.46 0.00 0.00 176.34 177.21 1xy0 n GLY 51 N 3.93 0.69 3.74 1.57 0.00 -1.26 -4.99 105.19 108.88 1xy0 n GLY 51 Ca 0.16 -0.65 -0.41 0.00 0.00 0.00 0.00 46.02 45.11 1xy0 n GLY 51 CO 0.00 0.00 0.00 -1.35 0.00 0.00 0.00 173.32 171.97 1xy0 s SER 52 N -2.84 6.78 0.55 1.61 1.04 -0.81 -4.87 113.70 115.16 1xy0 s SER 52 Ca 0.00 2.53 0.28 0.00 0.48 0.00 0.00 55.95 59.25 1xy0 s SER 52 Cb 0.00 -2.62 1.59 0.00 0.10 0.00 0.00 66.02 65.09 1xy0 s SER 52 CO 0.00 -0.61 2.14 0.00 0.98 0.00 0.00 173.24 175.75 1xy0 h ALA 53 N 5.14 1.36 -0.21 5.32 0.00 -1.90 0.24 119.26 129.22 1xy0 h ALA 53 Ca -0.45 -0.07 -0.10 0.00 0.00 0.00 0.00 54.91 54.28 1xy0 h ALA 53 Cb 1.22 -0.01 -0.00 0.00 0.00 0.00 0.00 17.79 18.99 1xy0 h ALA 53 CO 0.77 0.10 -0.27 1.96 0.00 0.00 0.00 179.25 181.81 1xy0 h GLN 54 N 0.00 0.55 -0.44 0.00 4.20 -1.89 0.40 115.11 117.93 1xy0 h GLN 54 Ca -0.00 -0.31 -0.08 0.00 0.06 0.00 0.00 58.65 58.31 1xy0 h GLN 54 Cb 0.22 0.02 -0.01 0.00 0.30 0.00 0.00 27.48 28.01 1xy0 h GLN 54 CO 0.01 0.91 -0.05 0.28 -0.67 0.00 0.00 178.83 179.31 1xy0 h VAL 55 N 0.22 1.27 0.26 -0.54 2.07 -1.56 -0.47 116.25 117.49 1xy0 h VAL 55 Ca 0.02 -1.12 0.00 0.00 0.82 0.00 0.00 66.70 66.43 1xy0 h VAL 55 Cb 0.84 1.10 -0.02 0.00 -1.52 0.00 0.00 31.29 31.69 1xy0 h VAL 55 CO 0.06 0.38 -0.27 0.11 0.02 0.00 0.00 177.57 177.87 1xy0 h LYS 56 N 0.65 -0.55 -0.91 1.57 1.57 -0.90 0.28 116.57 118.28 1xy0 h LYS 56 Ca 0.12 0.04 0.06 0.00 -1.87 0.00 0.00 60.65 59.00 1xy0 h LYS 56 Cb 0.56 0.13 -0.06 0.00 0.08 0.00 0.00 32.23 32.94 1xy0 h LYS 56 CO 0.03 -0.37 0.59 0.78 -0.57 0.00 0.00 179.45 179.92 1xy0 h GLY 57 N -0.57 1.33 1.62 3.86 0.00 -0.85 -0.95 103.07 107.51 1xy0 h GLY 57 Ca -0.00 -0.42 -0.14 0.00 0.00 0.00 0.00 47.33 46.77 1xy0 h GLY 57 CO -0.07 0.31 -0.49 0.84 0.00 0.00 0.00 176.54 177.14 1xy0 h HIS 58 N 1.05 0.50 -0.94 5.60 -0.00 -0.30 -2.63 115.15 118.43 1xy0 h HIS 58 Ca 0.39 -0.16 -0.01 0.00 -0.00 0.00 0.00 60.37 60.59 1xy0 h HIS 58 Cb 0.18 -0.10 -0.05 0.00 -0.00 0.00 0.00 27.41 27.44 1xy0 h HIS 58 CO -0.00 0.82 0.57 0.78 -0.00 0.00 0.00 177.93 180.10 1xy0 h GLY 59 N 1.19 1.36 0.72 5.26 0.00 0.87 -0.42 103.07 112.05 1xy0 h GLY 59 Ca 0.02 -0.57 0.01 0.00 0.00 0.00 0.00 47.33 46.79 1xy0 h GLY 59 CO 0.08 0.55 -0.16 1.70 0.00 0.00 0.00 176.54 178.72 1xy0 h LYS 60 N 1.30 -0.29 -0.62 4.80 3.64 -1.16 0.18 116.57 124.41 1xy0 h LYS 60 Ca 0.34 0.02 0.08 0.00 -1.27 0.00 0.00 60.65 59.81 1xy0 h LYS 60 Cb -0.06 0.07 -0.06 0.00 -0.41 0.00 0.00 32.23 31.77 1xy0 h LYS 60 CO -0.06 -0.20 0.29 0.87 -2.27 0.00 0.00 179.45 178.08 1xy0 h LYS 61 N -0.31 0.51 -0.41 1.90 1.57 -1.04 0.14 116.57 118.94 1xy0 h LYS 61 Ca 0.03 -0.03 -0.09 0.00 -1.87 0.00 0.00 60.65 58.69 1xy0 h LYS 61 Cb 0.33 -0.12 -0.01 0.00 0.08 0.00 0.00 32.23 32.51 1xy0 h LYS 61 CO -0.09 0.34 -0.09 0.28 -0.57 0.00 0.00 179.45 179.32 1xy0 h VAL 62 N 0.53 1.27 0.50 0.50 2.07 -0.54 -2.75 116.25 117.84 1xy0 h VAL 62 Ca 0.30 -1.18 -0.02 0.00 0.82 0.00 0.00 66.70 66.62 1xy0 h VAL 62 Cb 0.29 1.19 -0.01 0.00 -1.52 0.00 0.00 31.29 31.24 1xy0 h VAL 62 CO -0.24 0.40 -0.35 0.00 0.02 0.00 0.00 177.57 177.40 1xy0 h ALA 63 N 0.85 -0.84 -1.01 1.67 0.00 0.04 -1.42 119.26 118.55 1xy0 h ALA 63 Ca 0.11 -0.16 0.24 0.00 0.00 0.00 0.00 54.91 55.10 1xy0 h ALA 63 Cb 0.61 0.45 -0.11 0.00 0.00 0.00 0.00 17.79 18.74 1xy0 h ALA 63 CO 0.04 -0.99 0.62 -0.44 0.00 0.00 0.00 179.25 178.48 1xy0 h ASP 64 N -0.82 0.61 0.28 0.00 5.19 -0.74 0.20 116.42 121.13 1xy0 h ASP 64 Ca -0.06 0.10 -0.16 0.00 -0.62 0.00 0.00 57.03 56.30 1xy0 h ASP 64 Cb 0.68 0.00 -0.01 0.00 0.18 0.00 0.00 39.33 40.19 1xy0 h ASP 64 CO 0.03 0.14 -0.62 0.00 -3.12 0.00 0.00 179.24 175.67 1xy0 h ALA 65 N 1.67 0.76 -0.54 3.45 0.00 -1.16 -1.73 119.26 121.71 1xy0 h ALA 65 Ca 0.60 -0.55 -0.09 0.00 0.00 0.00 0.00 54.91 54.87 1xy0 h ALA 65 Cb 1.24 -0.08 -0.02 0.00 0.00 0.00 0.00 17.79 18.93 1xy0 h ALA 65 CO -0.38 0.73 -0.03 -0.07 0.00 0.00 0.00 179.25 179.50 1xy0 h LEU 66 N 0.24 0.97 -0.07 0.00 3.38 0.41 -1.86 115.31 118.37 1xy0 h LEU 66 Ca -0.01 -0.32 0.03 0.00 0.09 0.00 0.00 57.88 57.67 1xy0 h LEU 66 Cb 1.15 -0.26 -0.04 0.00 0.09 0.00 0.00 40.66 41.60 1xy0 h LEU 66 CO 0.10 1.06 -0.13 0.74 0.09 0.00 0.00 178.44 180.29 1xy0 h THR 67 N 0.86 0.65 -0.71 0.22 2.02 -0.96 -0.84 112.91 114.14 1xy0 h THR 67 Ca 0.15 0.00 0.03 0.00 0.77 0.00 0.00 66.41 67.36 1xy0 h THR 67 Cb 0.58 0.65 -0.04 0.00 -1.74 0.00 0.00 68.15 67.60 1xy0 h THR 67 CO 0.03 0.00 0.47 -1.13 0.37 0.00 0.00 175.52 175.26 1xy0 h ASN 68 N -0.19 0.73 0.37 4.18 -1.24 -1.20 -1.47 115.58 116.76 1xy0 h ASN 68 Ca 0.07 -0.01 -0.16 0.00 0.71 0.00 0.00 56.30 56.92 1xy0 h ASN 68 Cb 0.29 -0.17 -0.01 0.00 0.73 0.00 0.00 38.32 39.16 1xy0 h ASN 68 CO -0.18 0.51 -0.64 0.00 -1.29 0.00 0.00 177.43 175.82 1xy0 h ALA 69 N 1.59 0.78 -0.31 1.57 0.00 -0.54 -1.81 119.26 120.54 1xy0 h ALA 69 Ca 0.28 -0.57 -0.11 0.00 0.00 0.00 0.00 54.91 54.51 1xy0 h ALA 69 Cb 0.06 -0.08 -0.01 0.00 0.00 0.00 0.00 17.79 17.77 1xy0 h ALA 69 CO -0.08 0.75 -0.24 0.28 0.00 0.00 0.00 179.25 179.96 1xy0 h VAL 70 N 0.19 1.30 -0.69 0.00 2.07 -0.55 0.27 116.25 118.83 1xy0 h VAL 70 Ca -0.01 -1.39 -0.01 0.00 0.82 0.00 0.00 66.70 66.11 1xy0 h VAL 70 Cb 1.17 1.51 -0.03 0.00 -1.52 0.00 0.00 31.29 32.42 1xy0 h VAL 70 CO 0.10 0.45 0.38 0.00 0.02 0.00 0.00 177.57 178.51 1xy0 h ALA 71 N 0.73 1.36 -0.77 1.67 0.00 -1.29 -2.70 119.26 118.26 1xy0 h ALA 71 Ca 0.06 -0.11 -0.54 0.00 0.00 0.00 0.00 54.91 54.32 1xy0 h ALA 71 Cb 0.80 -0.28 -0.34 0.00 0.00 0.00 0.00 17.79 17.97 1xy0 h ALA 71 CO 0.06 0.52 -0.19 0.72 0.00 0.00 0.00 179.25 180.37 1xy0 n HIS 72 N -4.37 2.66 -0.17 0.00 8.25 -0.68 -4.75 115.22 116.15 1xy0 n HIS 72 Ca 0.07 -2.38 0.28 0.00 -0.26 0.00 0.00 57.72 55.43 1xy0 n HIS 72 Cb 0.10 -0.71 0.72 0.00 1.12 0.00 0.00 29.99 31.22 1xy0 n HIS 72 CO 0.00 0.00 0.00 -0.24 0.64 0.00 0.00 176.34 176.74 1xy0 h VAL 73 N 1.64 0.56 0.00 1.59 3.04 -0.59 0.20 116.25 122.69 1xy0 h VAL 73 Ca 0.42 -0.00 -0.12 0.00 -1.01 0.00 0.00 66.70 65.99 1xy0 h VAL 73 Cb 1.34 0.56 -0.02 0.00 -2.01 0.00 0.00 31.29 31.16 1xy0 h VAL 73 CO 0.97 0.00 -0.57 0.44 -1.01 0.00 0.00 177.57 177.39 1xy0 h ASP 74 N 0.00 0.00 -0.64 3.17 3.32 -1.85 -3.37 116.42 117.05 1xy0 h ASP 74 Ca 0.42 0.00 -0.38 0.00 0.02 0.00 0.00 57.03 57.08 1xy0 h ASP 74 Cb 1.68 0.00 -0.41 0.00 0.22 0.00 0.00 39.33 40.81 1xy0 h ASP 74 CO -0.01 0.57 -0.99 -0.67 -1.72 0.00 0.00 179.24 176.43 1xy0 n ASP 75 N -3.24 3.02 -0.06 6.45 2.03 0.64 -4.96 116.55 120.42 1xy0 n ASP 75 Ca 0.02 -2.81 -0.09 0.00 0.52 0.00 0.00 54.79 52.43 1xy0 n ASP 75 Cb 0.77 -0.43 -0.02 0.00 -0.72 0.00 0.00 41.12 40.71 1xy0 n ASP 75 CO 0.00 0.00 0.00 0.24 -1.92 0.00 0.00 177.20 175.52 1xy0 h MET 76 N 2.46 -0.29 -1.00 -0.67 2.86 -1.52 0.55 114.93 117.33 1xy0 h MET 76 Ca 0.08 0.02 0.28 0.00 -2.06 0.00 0.00 59.70 58.02 1xy0 h MET 76 Cb 1.35 0.06 -0.13 0.00 0.06 0.00 0.00 31.60 32.94 1xy0 h MET 76 CO 0.46 -0.19 0.58 -1.35 1.06 0.00 0.00 176.91 177.46 1xy0 h PRO 77 N -0.30 0.46 0.14 -0.22 0.11 -1.93 0.27 132.00 130.53 1xy0 h PRO 77 Ca 0.14 -0.03 -0.27 0.00 0.11 0.00 0.00 66.00 65.96 1xy0 h PRO 77 Cb 0.52 -0.10 0.01 0.00 0.11 0.00 0.00 31.00 31.53 1xy0 h PRO 77 CO -0.44 0.30 -1.30 -0.91 -0.21 0.00 0.00 178.00 175.44 1xy0 h ASN 78 N 0.47 0.46 0.22 -2.05 4.21 -1.57 -2.85 115.58 114.47 1xy0 h ASN 78 Ca 0.68 -0.89 -0.03 0.00 1.21 0.00 0.00 56.30 57.27 1xy0 h ASN 78 Cb 1.40 -0.15 -0.00 0.00 -1.12 0.00 0.00 38.32 38.45 1xy0 h ASN 78 CO -0.53 1.59 -0.15 0.00 -1.29 0.00 0.00 177.43 177.05 1xy0 h ALA 79 N 0.01 1.56 -0.36 -0.83 0.00 0.16 -2.98 119.26 116.81 1xy0 h ALA 79 Ca -0.27 -0.13 0.00 0.00 0.00 0.00 0.00 54.91 54.51 1xy0 h ALA 79 Cb 1.79 -0.02 0.00 0.00 0.00 0.00 0.00 17.79 19.56 1xy0 h ALA 79 CO 0.11 0.18 0.00 1.28 0.00 0.00 0.00 179.25 180.82 1xy0 n LEU 80 N -4.07 4.10 -0.14 0.00 4.77 0.81 -4.76 117.00 117.71 1xy0 n LEU 80 Ca -0.02 -2.77 -0.04 0.00 -0.03 0.00 0.00 56.01 53.15 1xy0 n LEU 80 Cb 0.23 -0.52 0.02 0.00 -2.33 0.00 0.00 43.42 40.83 1xy0 n LEU 80 CO 0.34 0.69 0.77 0.77 -1.33 0.00 0.00 177.39 178.63 1xy0 h SER 81 N 2.42 -0.42 -0.92 -1.43 4.64 -1.34 -0.65 113.55 115.85 1xy0 h SER 81 Ca 0.00 0.14 0.05 0.00 -0.47 0.00 0.00 61.79 61.50 1xy0 h SER 81 Cb 1.40 0.28 -0.06 0.00 -0.31 0.00 0.00 62.40 63.72 1xy0 h SER 81 CO 0.23 -0.15 0.59 0.00 -0.87 0.00 0.00 176.83 176.63 1xy0 h ALA 82 N 1.45 1.25 -0.15 5.18 0.00 -1.86 -1.78 119.26 123.35 1xy0 h ALA 82 Ca 0.22 -0.03 -0.13 0.00 0.00 0.00 0.00 54.91 54.96 1xy0 h ALA 82 Cb 0.33 -0.30 -0.01 0.00 0.00 0.00 0.00 17.79 17.81 1xy0 h ALA 82 CO -0.47 0.42 -0.48 -0.07 0.00 0.00 0.00 179.25 178.65 1xy0 h LEU 83 N 1.12 0.41 -0.96 0.00 4.07 -1.73 -1.14 115.31 117.08 1xy0 h LEU 83 Ca 0.38 -0.20 -0.09 0.00 0.08 0.00 0.00 57.88 58.05 1xy0 h LEU 83 Cb 0.07 -0.12 -0.01 0.00 1.08 0.00 0.00 40.66 41.68 1xy0 h LEU 83 CO -0.14 0.83 -0.24 0.28 -1.08 0.00 0.00 178.44 178.09 1xy0 h SER 84 N 0.31 0.47 0.74 -0.43 0.02 -0.33 -2.26 113.55 112.06 1xy0 h SER 84 Ca 0.02 -0.15 -0.04 0.00 -0.84 0.00 0.00 61.79 60.78 1xy0 h SER 84 Cb 0.96 -0.13 0.01 0.00 0.14 0.00 0.00 62.40 63.38 1xy0 h SER 84 CO 0.08 0.71 -0.36 0.44 -1.14 0.00 0.00 176.83 176.57 1xy0 h ASP 85 N 0.41 -0.84 -0.52 3.07 3.32 -1.24 -1.08 116.42 119.54 1xy0 h ASP 85 Ca 0.06 0.02 0.10 0.00 0.02 0.00 0.00 57.03 57.24 1xy0 h ASP 85 Cb 0.65 0.22 -0.11 0.00 0.22 0.00 0.00 39.33 40.31 1xy0 h ASP 85 CO 0.05 -0.47 -0.26 0.25 -1.72 0.00 0.00 179.24 177.09 1xy0 h LEU 86 N -1.25 -0.90 -0.44 1.55 5.85 -1.13 0.10 115.31 119.10 1xy0 h LEU 86 Ca -0.10 0.20 -0.10 0.00 0.84 0.00 0.00 57.88 58.72 1xy0 h LEU 86 Cb 0.77 0.47 -0.01 0.00 0.37 0.00 0.00 40.66 42.26 1xy0 h LEU 86 CO 0.17 -0.27 -0.11 0.45 -0.34 0.00 0.00 178.44 178.34 1xy0 h HIS 87 N -0.13 0.95 -0.27 1.25 3.86 -1.48 0.31 115.15 119.64 1xy0 h HIS 87 Ca 0.23 -0.21 -0.19 0.00 -1.16 0.00 0.00 60.37 59.05 1xy0 h HIS 87 Cb 0.51 -0.23 0.00 0.00 1.06 0.00 0.00 27.41 28.75 1xy0 h HIS 87 CO -0.55 0.95 -0.58 0.00 0.86 0.00 0.00 177.93 178.62 1xy0 h ALA 88 N 0.86 0.46 0.00 2.45 0.00 -0.52 0.30 119.26 122.81 1xy0 h ALA 88 Ca 0.11 -0.53 -0.10 0.00 0.00 0.00 0.00 54.91 54.39 1xy0 h ALA 88 Cb 0.65 -0.07 -0.02 0.00 0.00 0.00 0.00 17.79 18.35 1xy0 h ALA 88 CO 0.04 0.68 -1.92 0.72 0.00 0.00 0.00 179.25 178.78 1xy0 n HIS 89 N -3.99 0.00 -0.01 0.00 8.25 0.29 -4.56 115.22 115.19 1xy0 n HIS 89 Ca -0.05 0.00 -0.03 0.00 -0.26 0.00 0.00 57.72 57.39 1xy0 n HIS 89 Cb 0.64 -0.54 -0.01 0.00 1.12 0.00 0.00 29.99 31.20 1xy0 n HIS 89 CO 0.00 0.00 0.00 1.17 0.64 0.00 0.00 176.34 178.15 1xy0 n LYS 90 N -2.28 0.16 -0.05 -0.41 4.81 -0.00 -4.85 118.16 115.53 1xy0 n LYS 90 Ca -0.11 0.06 -0.12 0.00 -0.87 0.00 0.00 58.31 57.27 1xy0 n LYS 90 Cb 0.66 -0.67 -0.06 0.00 0.02 0.00 0.00 35.03 34.98 1xy0 n LYS 90 CO 0.00 0.00 0.00 -0.07 1.17 0.00 0.00 177.40 178.50 1xy0 h LEU 91 N -0.29 0.27 -1.03 3.14 3.38 -1.39 -3.48 115.31 115.90 1xy0 h LEU 91 Ca 0.00 -0.33 -0.47 0.00 0.09 0.00 0.00 57.88 57.18 1xy0 h LEU 91 Cb 0.29 -0.07 -0.02 0.00 0.09 0.00 0.00 40.66 40.95 1xy0 h LEU 91 CO 0.00 0.53 -0.76 0.54 0.09 0.00 0.00 178.44 178.84 1xy0 n ARG 92 N -4.74 -5.64 -1.96 1.13 1.74 0.10 -4.93 116.66 102.37 1xy0 n ARG 92 Ca -0.05 0.61 -0.41 0.00 -0.77 0.00 0.00 57.85 57.23 1xy0 n ARG 92 Cb 0.23 -5.49 -0.02 0.00 -1.02 0.00 0.00 32.46 26.15 1xy0 n ARG 92 CO 0.00 0.00 0.00 0.08 -1.52 0.00 0.00 177.63 176.19 1xy0 s VAL 93 N -3.33 2.54 0.29 1.55 1.01 -1.26 -4.94 120.40 116.27 1xy0 s VAL 93 Ca 0.61 0.45 -0.29 0.00 0.00 0.00 0.00 61.98 62.75 1xy0 s VAL 93 Cb -0.30 -3.29 -0.10 0.00 0.00 0.00 0.00 36.38 32.68 1xy0 s VAL 93 CO 0.82 0.07 1.42 -0.62 0.00 0.00 0.00 175.10 176.80 1xy0 s ASP 94 N 0.46 6.62 0.56 3.32 2.15 -1.26 -4.88 116.67 123.64 1xy0 s ASP 94 Ca 0.61 2.75 0.29 0.00 0.43 0.00 0.00 52.55 56.62 1xy0 s ASP 94 Cb -0.43 -2.64 1.47 0.00 -0.30 0.00 0.00 42.92 41.02 1xy0 s ASP 94 CO 0.43 -0.70 1.93 -0.65 -0.17 0.00 0.00 175.17 176.01 1xy0 h PRO 95 N 4.31 0.00 -0.35 4.34 0.11 -2.00 -2.00 132.00 136.41 1xy0 h PRO 95 Ca -0.47 0.00 0.04 0.00 0.11 0.00 0.00 66.00 65.67 1xy0 h PRO 95 Cb 1.22 0.00 -0.02 0.00 0.11 0.00 0.00 31.00 32.31 1xy0 h PRO 95 CO 0.73 0.00 0.23 0.28 -0.21 0.00 0.00 178.00 179.03 1xy0 h VAL 96 N 0.00 0.99 0.00 3.15 2.07 -2.03 -1.90 116.25 118.52 1xy0 h VAL 96 Ca 0.28 -0.11 -0.02 0.00 0.82 0.00 0.00 66.70 67.68 1xy0 h VAL 96 Cb 1.25 0.66 -0.00 0.00 -1.52 0.00 0.00 31.29 31.67 1xy0 h VAL 96 CO -0.00 0.06 -0.07 0.78 0.02 0.00 0.00 177.57 178.35 1xy0 h ASN 97 N 0.31 0.00 0.10 0.57 4.21 -1.73 -2.89 115.58 116.15 1xy0 h ASN 97 Ca 0.15 0.00 -0.10 0.00 1.21 0.00 0.00 56.30 57.55 1xy0 h ASN 97 Cb 0.19 0.00 -0.01 0.00 -1.12 0.00 0.00 38.32 37.38 1xy0 h ASN 97 CO -0.03 0.07 -0.35 -0.26 -1.29 0.00 0.00 177.43 175.57 1xy0 h PHE 98 N 0.00 0.40 -0.01 1.19 0.04 -1.52 -2.48 116.94 114.56 1xy0 h PHE 98 Ca -0.00 -0.10 -0.06 0.00 2.80 0.00 0.00 57.97 60.61 1xy0 h PHE 98 Cb 0.36 -0.09 -0.01 0.00 2.20 0.00 0.00 35.95 38.41 1xy0 h PHE 98 CO 0.00 0.66 -0.29 0.87 -0.60 0.00 0.00 178.31 178.95 1xy0 h LYS 99 N 0.30 0.02 -0.05 1.51 1.57 -1.67 -1.43 116.57 116.82 1xy0 h LYS 99 Ca 0.04 -0.01 -0.13 0.00 -1.87 0.00 0.00 60.65 58.68 1xy0 h LYS 99 Cb 0.76 -0.00 0.01 0.00 0.08 0.00 0.00 32.23 33.07 1xy0 h LYS 99 CO 0.06 0.31 -0.49 -0.07 -0.57 0.00 0.00 179.45 178.68 1xy0 h LEU 100 N 0.02 0.52 -0.45 2.94 3.38 -1.56 -2.36 115.31 117.80 1xy0 h LEU 100 Ca 0.00 -0.70 -0.11 0.00 0.09 0.00 0.00 57.88 57.16 1xy0 h LEU 100 Cb 0.52 -0.16 -0.01 0.00 0.09 0.00 0.00 40.66 41.10 1xy0 h LEU 100 CO 0.04 1.14 -0.15 0.25 0.09 0.00 0.00 178.44 179.80 1xy0 h LEU 101 N -0.06 0.91 0.09 1.67 6.46 -1.40 -2.74 115.31 120.24 1xy0 h LEU 101 Ca -0.05 -0.38 0.02 0.00 -0.12 0.00 0.00 57.88 57.35 1xy0 h LEU 101 Cb 1.17 -0.25 -0.04 0.00 -0.73 0.00 0.00 40.66 40.82 1xy0 h LEU 101 CO 0.10 1.08 -0.27 0.28 -0.62 0.00 0.00 178.44 179.01 1xy0 h SER 102 N 0.73 -0.79 -0.66 1.25 0.02 -1.25 -1.39 113.55 111.46 1xy0 h SER 102 Ca 0.11 0.09 0.11 0.00 -0.84 0.00 0.00 61.79 61.26 1xy0 h SER 102 Cb 0.71 0.30 -0.08 0.00 0.14 0.00 0.00 62.40 63.47 1xy0 h SER 102 CO 0.05 -0.36 0.24 -0.74 -1.14 0.00 0.00 176.83 174.88 1xy0 h HIS 103 N -0.47 0.41 -0.07 3.45 -0.00 -1.45 -1.17 115.15 115.85 1xy0 h HIS 103 Ca 0.04 0.03 -0.05 0.00 -0.00 0.00 0.00 60.37 60.39 1xy0 h HIS 103 Cb 0.51 -0.08 -0.01 0.00 -0.00 0.00 0.00 27.41 27.83 1xy0 h HIS 103 CO -0.26 0.07 -0.21 0.00 -0.00 0.00 0.00 177.93 177.54 1xy0 h LEU 105 N 0.11 0.51 0.45 0.00 5.85 -0.12 -1.43 115.31 120.67 1xy0 h LEU 105 Ca 0.02 -0.35 -0.02 0.00 0.84 0.00 0.00 57.88 58.37 1xy0 h LEU 105 Cb 0.43 -0.15 0.00 0.00 0.37 0.00 0.00 40.66 41.32 1xy0 h LEU 105 CO 0.03 1.11 -0.21 -0.07 -0.34 0.00 0.00 178.44 178.96 1xy0 h LEU 106 N 0.27 -0.51 -0.66 2.25 3.38 -0.60 -1.74 115.31 117.70 1xy0 h LEU 106 Ca -0.04 -0.07 0.13 0.00 0.09 0.00 0.00 57.88 57.99 1xy0 h LEU 106 Cb 1.39 0.13 -0.12 0.00 0.09 0.00 0.00 40.66 42.14 1xy0 h LEU 106 CO 0.14 -0.23 -0.15 0.58 0.09 0.00 0.00 178.44 178.86 1xy0 h VAL 107 N -0.78 0.35 -1.00 1.22 2.07 -1.18 0.48 116.25 117.41 1xy0 h VAL 107 Ca -0.06 -0.00 0.03 0.00 0.82 0.00 0.00 66.70 67.49 1xy0 h VAL 107 Cb 0.54 0.34 -0.06 0.00 -1.52 0.00 0.00 31.29 30.60 1xy0 h VAL 107 CO 0.10 0.00 0.65 0.74 0.02 0.00 0.00 177.57 179.09 1xy0 h THR 108 N 0.01 1.19 -0.15 2.57 2.02 -1.14 -1.77 112.91 115.63 1xy0 h THR 108 Ca 0.32 -0.44 -0.21 0.00 0.77 0.00 0.00 66.41 66.85 1xy0 h THR 108 Cb 0.49 -0.20 0.01 0.00 -1.74 0.00 0.00 68.15 66.71 1xy0 h THR 108 CO -0.67 0.23 -0.71 -0.07 0.37 0.00 0.00 175.52 174.67 1xy0 h LEU 109 N 1.28 0.89 -0.32 2.58 3.38 0.13 -2.93 115.31 120.33 1xy0 h LEU 109 Ca 0.39 -0.63 0.06 0.00 0.09 0.00 0.00 57.88 57.80 1xy0 h LEU 109 Cb -0.02 -0.26 -0.06 0.00 0.09 0.00 0.00 40.66 40.41 1xy0 h LEU 109 CO -0.12 1.37 -0.04 0.00 0.09 0.00 0.00 178.44 179.75 1xy0 h ALA 110 N 0.54 0.25 0.00 1.53 0.00 0.35 0.17 119.26 122.10 1xy0 h ALA 110 Ca -0.05 0.11 0.00 0.00 0.00 0.00 0.00 54.91 54.97 1xy0 h ALA 110 Cb 1.35 0.20 0.00 0.00 0.00 0.00 0.00 17.79 19.33 1xy0 h ALA 110 CO 0.15 -0.44 0.00 0.00 0.00 0.00 0.00 179.25 178.96 1xy0 n ALA 111 N -2.52 1.43 0.00 0.00 0.00 -0.71 -3.54 120.51 115.17 1xy0 n ALA 111 Ca 0.00 0.11 0.00 0.00 0.00 0.00 0.00 53.44 53.56 1xy0 n ALA 111 Cb 0.17 -1.34 0.00 0.00 0.00 0.00 0.00 19.45 18.28 1xy0 n ALA 111 CO 0.00 0.00 0.00 0.72 0.00 0.00 0.00 177.50 178.22 1xy0 n HIS 112 N -2.17 0.00 -3.09 0.00 8.25 -0.18 -4.78 115.22 113.25 1xy0 n HIS 112 Ca 0.01 0.00 -0.24 0.00 -0.26 0.00 0.00 57.72 57.23 1xy0 n HIS 112 Cb 0.15 0.00 -0.04 0.00 1.12 0.00 0.00 29.99 31.22 1xy0 n HIS 112 CO 0.00 0.00 0.00 1.28 0.64 0.00 0.00 176.34 178.26 1xy0 n LEU 113 N -1.28 3.06 0.08 2.41 4.77 0.44 -4.97 117.00 121.51 1xy0 n LEU 113 Ca 0.00 -5.39 -0.13 0.00 -0.03 0.00 0.00 56.01 50.46 1xy0 n LEU 113 Cb 0.00 -0.13 -0.06 0.00 -2.33 0.00 0.00 43.42 40.90 1xy0 n LEU 113 CO 0.00 2.28 0.62 1.55 -1.33 0.00 0.00 177.39 180.51 1xy0 h PRO 114 N 3.22 -0.53 -0.26 3.23 0.13 -1.79 -0.35 132.00 135.65 1xy0 h PRO 114 Ca 0.13 0.04 -0.03 0.00 -0.87 0.00 0.00 66.00 65.27 1xy0 h PRO 114 Cb 0.68 0.12 -0.01 0.00 0.13 0.00 0.00 31.00 31.92 1xy0 h PRO 114 CO 0.71 -0.35 0.04 0.00 -0.23 0.00 0.00 178.00 178.17 1xy0 h ALA 115 N 0.07 1.60 0.00 -0.56 0.00 -1.93 -3.01 119.26 115.43 1xy0 h ALA 115 Ca 0.05 -0.12 0.00 0.00 0.00 0.00 0.00 54.91 54.83 1xy0 h ALA 115 Cb 0.61 -0.12 0.00 0.00 0.00 0.00 0.00 17.79 18.29 1xy0 h ALA 115 CO -0.26 0.31 -0.50 0.39 0.00 0.00 0.00 179.25 179.18 1xy0 n GLU 116 N -4.37 0.23 -1.80 0.00 4.71 -0.93 -4.48 120.64 114.00 1xy0 n GLU 116 Ca 0.01 0.08 -0.37 0.00 -0.01 0.00 0.00 57.16 56.87 1xy0 n GLU 116 Cb 0.18 -1.66 -0.02 0.00 -1.01 0.00 0.00 31.44 28.92 1xy0 n GLU 116 CO 0.00 0.00 0.00 0.34 0.09 0.00 0.00 177.13 177.56 1xy0 n PHE 117 N -2.01 2.32 -1.52 -0.32 7.35 -0.19 -4.78 117.46 118.32 1xy0 n PHE 117 Ca 0.04 -2.66 -0.30 0.00 -0.76 0.00 0.00 57.45 53.77 1xy0 n PHE 117 Cb 0.42 -1.83 0.10 0.00 0.35 0.00 0.00 39.48 38.52 1xy0 n PHE 117 CO 0.00 0.00 0.00 0.95 -0.76 0.00 0.00 176.76 176.95 1xy0 s THR 118 N -0.89 2.95 0.26 -2.13 -4.23 -1.26 -4.75 115.64 105.60 1xy0 s THR 118 Ca 0.57 0.31 -0.01 0.00 -1.18 0.00 0.00 61.69 61.38 1xy0 s THR 118 Cb 0.22 -3.03 0.25 0.00 1.34 0.00 0.00 72.50 71.28 1xy0 s THR 118 CO -0.11 -0.40 1.81 -0.65 -0.54 0.00 0.00 174.62 174.73 1xy0 h PRO 119 N -1.16 0.83 -0.15 3.99 0.11 -1.99 0.19 132.00 133.83 1xy0 h PRO 119 Ca -0.47 -0.05 -0.15 0.00 0.11 0.00 0.00 66.00 65.44 1xy0 h PRO 119 Cb 1.27 -0.19 -0.01 0.00 0.11 0.00 0.00 31.00 32.19 1xy0 h PRO 119 CO 0.59 0.55 -0.53 0.00 -0.21 0.00 0.00 178.00 178.40 1xy0 h ALA 120 N 1.51 0.81 -0.13 -0.75 0.00 -1.97 -2.02 119.26 116.70 1xy0 h ALA 120 Ca 0.45 -0.50 -0.20 0.00 0.00 0.00 0.00 54.91 54.67 1xy0 h ALA 120 Cb 0.47 -0.09 0.00 0.00 0.00 0.00 0.00 17.79 18.17 1xy0 h ALA 120 CO -0.27 0.68 -0.72 0.28 0.00 0.00 0.00 179.25 179.22 1xy0 h VAL 121 N 0.33 1.33 -0.17 0.00 2.07 -1.64 -2.38 116.25 115.79 1xy0 h VAL 121 Ca 0.01 -2.01 0.02 0.00 0.82 0.00 0.00 66.70 65.54 1xy0 h VAL 121 Cb 1.04 1.99 -0.02 0.00 -1.52 0.00 0.00 31.29 32.79 1xy0 h VAL 121 CO 0.09 0.62 0.05 -0.74 0.02 0.00 0.00 177.57 177.61 1xy0 h HIS 122 N 0.42 0.09 -0.24 1.57 6.17 -0.55 -1.25 115.15 121.36 1xy0 h HIS 122 Ca -0.03 0.01 0.02 0.00 0.71 0.00 0.00 60.37 61.08 1xy0 h HIS 122 Cb 1.31 -0.01 -0.02 0.00 2.52 0.00 0.00 27.41 31.21 1xy0 h HIS 122 CO 0.06 0.04 0.10 0.00 0.71 0.00 0.00 177.93 178.84 1xy0 h ALA 123 N 1.11 0.27 0.01 5.26 0.00 -1.33 -2.24 119.26 122.35 1xy0 h ALA 123 Ca 0.08 0.02 -0.00 0.00 0.00 0.00 0.00 54.91 55.00 1xy0 h ALA 123 Cb 0.06 -0.01 0.00 0.00 0.00 0.00 0.00 17.79 17.84 1xy0 h ALA 123 CO -0.09 -0.32 -0.01 0.77 0.00 0.00 0.00 179.25 179.61 1xy0 h SER 124 N 0.21 -0.01 -0.91 0.00 0.02 -1.17 -2.20 113.55 109.49 1xy0 h SER 124 Ca 0.10 -0.01 -0.00 0.00 -0.84 0.00 0.00 61.79 61.03 1xy0 h SER 124 Cb 0.05 0.00 -0.04 0.00 0.14 0.00 0.00 62.40 62.55 1xy0 h SER 124 CO -0.09 0.00 0.55 -0.07 -1.14 0.00 0.00 176.83 176.09 1xy0 h LEU 125 N -0.03 1.09 0.18 5.07 3.38 -1.16 -0.81 115.31 123.04 1xy0 h LEU 125 Ca -0.00 -0.06 -0.01 0.00 0.09 0.00 0.00 57.88 57.90 1xy0 h LEU 125 Cb 0.02 -0.28 0.00 0.00 0.09 0.00 0.00 40.66 40.50 1xy0 h LEU 125 CO 0.00 0.84 -0.09 -0.78 0.09 0.00 0.00 178.44 178.50 1xy0 h ASP 126 N 1.26 -0.21 -0.83 -0.43 3.58 -1.29 0.28 116.42 118.78 1xy0 h ASP 126 Ca 0.33 -0.10 0.08 0.00 0.42 0.00 0.00 57.03 57.76 1xy0 h ASP 126 Cb -0.06 0.05 -0.06 0.00 1.72 0.00 0.00 39.33 40.99 1xy0 h ASP 126 CO -0.06 -0.03 0.54 0.11 -2.88 0.00 0.00 179.24 176.92 1xy0 h LYS 127 N -0.37 0.81 -0.07 0.28 1.57 -1.16 -0.47 116.57 117.16 1xy0 h LYS 127 Ca -0.02 -0.05 -0.01 0.00 -1.87 0.00 0.00 60.65 58.70 1xy0 h LYS 127 Cb 0.29 -0.18 -0.00 0.00 0.08 0.00 0.00 32.23 32.41 1xy0 h LYS 127 CO 0.04 0.54 0.00 0.35 -0.57 0.00 0.00 179.45 179.81 1xy0 h PHE 128 N 0.84 0.14 -0.20 -1.35 3.57 -0.81 -1.34 116.94 117.78 1xy0 h PHE 128 Ca 0.37 -0.02 -0.09 0.00 3.53 0.00 0.00 57.97 61.76 1xy0 h PHE 128 Cb 0.35 -0.04 -0.01 0.00 2.79 0.00 0.00 35.95 39.04 1xy0 h PHE 128 CO -0.00 0.38 -0.28 -0.07 -2.23 0.00 0.00 178.31 176.10 1xy0 h LEU 129 N -0.14 0.39 -0.56 0.59 3.38 -0.56 -0.93 115.31 117.47 1xy0 h LEU 129 Ca 0.02 -0.13 -0.04 0.00 0.09 0.00 0.00 57.88 57.81 1xy0 h LEU 129 Cb 0.32 -0.11 -0.02 0.00 0.09 0.00 0.00 40.66 40.94 1xy0 h LEU 129 CO 0.00 0.66 0.18 0.00 0.09 0.00 0.00 178.44 179.38 1xy0 h ALA 130 N 1.37 0.73 -0.60 1.53 0.00 -0.95 -0.38 119.26 120.96 1xy0 h ALA 130 Ca 0.05 -0.19 -0.09 0.00 0.00 0.00 0.00 54.91 54.67 1xy0 h ALA 130 Cb 0.68 -0.22 -0.02 0.00 0.00 0.00 0.00 17.79 18.23 1xy0 h ALA 130 CO 0.05 0.39 0.01 0.77 0.00 0.00 0.00 179.25 180.47 1xy0 h SER 131 N 0.78 1.03 -0.75 0.00 0.02 -0.84 -0.26 113.55 113.53 1xy0 h SER 131 Ca 0.18 -0.30 -0.05 0.00 -0.84 0.00 0.00 61.79 60.78 1xy0 h SER 131 Cb 0.27 -0.28 -0.03 0.00 0.14 0.00 0.00 62.40 62.51 1xy0 h SER 131 CO -0.01 1.08 0.28 0.58 -1.14 0.00 0.00 176.83 177.62 1xy0 h VAL 132 N 0.95 1.26 -0.25 2.27 2.07 -0.95 -1.64 116.25 119.95 1xy0 h VAL 132 Ca 0.17 -0.84 -0.02 0.00 0.82 0.00 0.00 66.70 66.83 1xy0 h VAL 132 Cb 0.54 0.38 -0.01 0.00 -1.52 0.00 0.00 31.29 30.68 1xy0 h VAL 132 CO 0.03 0.34 0.08 0.28 0.02 0.00 0.00 177.57 178.32 1xy0 h SER 133 N 1.11 0.36 -0.50 0.57 0.02 -0.55 -1.08 113.55 113.47 1xy0 h SER 133 Ca 0.25 -0.20 0.02 0.00 -0.84 0.00 0.00 61.79 61.03 1xy0 h SER 133 Cb 0.25 -0.09 -0.03 0.00 0.14 0.00 0.00 62.40 62.66 1xy0 h SER 133 CO -0.02 0.46 0.30 0.74 -1.14 0.00 0.00 176.83 177.17 1xy0 h THR 134 N 0.24 1.05 -0.47 -2.27 2.02 -0.90 -2.22 112.91 110.36 1xy0 h THR 134 Ca 0.08 -0.20 -0.05 0.00 0.77 0.00 0.00 66.41 67.01 1xy0 h THR 134 Cb 0.23 0.40 -0.02 0.00 -1.74 0.00 0.00 68.15 67.02 1xy0 h THR 134 CO -0.00 0.11 0.10 0.58 0.37 0.00 0.00 175.52 176.68 1xy0 h VAL 135 N 0.59 1.24 0.00 3.16 2.07 -1.05 -1.63 116.25 120.62 1xy0 h VAL 135 Ca 0.20 -0.85 0.00 0.00 0.82 0.00 0.00 66.70 66.87 1xy0 h VAL 135 Cb 0.03 0.90 0.00 0.00 -1.52 0.00 0.00 31.29 30.70 1xy0 h VAL 135 CO -0.09 0.30 0.00 -0.07 0.02 0.00 0.00 177.57 177.73 1xy0 h LEU 136 N 0.63 0.00 -2.93 2.57 3.38 -0.83 -2.92 115.31 115.20 1xy0 h LEU 136 Ca 0.14 0.00 0.00 0.00 0.09 0.00 0.00 57.88 58.11 1xy0 h LEU 136 Cb 0.35 0.00 0.00 0.00 0.09 0.00 0.00 40.66 41.10 1xy0 h LEU 136 CO 0.00 0.00 0.00 0.35 0.09 0.00 0.00 178.44 178.88 1xy0 n THR 137 N -2.76 1.06 0.16 0.22 -2.24 -0.87 -4.48 114.28 105.38 1xy0 n THR 137 Ca 0.01 -1.05 0.02 0.00 -2.27 0.00 0.00 64.05 60.76 1xy0 n THR 137 Cb 0.28 0.46 0.23 0.00 -2.10 0.00 0.00 70.33 69.19 1xy0 n THR 137 CO 0.00 0.00 0.00 0.77 -0.57 0.00 0.00 175.07 175.27 1xy0 h SER 138 N 1.44 0.00 -0.57 3.42 4.64 -1.09 -3.23 113.55 118.16 1xy0 h SER 138 Ca 0.00 0.00 0.00 0.00 -0.47 0.00 0.00 61.79 61.32 1xy0 h SER 138 Cb 0.70 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 62.79 1xy0 h SER 138 CO 0.01 0.52 0.00 0.29 -0.87 0.00 0.00 176.83 176.78 1xy0 n LYS 139 N -3.65 4.87 0.00 4.77 5.02 -1.26 -4.58 118.16 123.33 1xy0 n LYS 139 Ca -0.01 -3.12 -0.00 0.00 -2.02 0.00 0.00 58.31 53.16 1xy0 n LYS 139 Cb 0.59 -2.26 0.30 0.00 -0.02 0.00 0.00 35.03 33.63 1xy0 n LYS 139 CO 0.00 0.00 0.00 1.88 -0.52 0.00 0.00 177.40 178.76 1xy0 h TYR 140 N 3.96 0.54 0.00 2.13 0.99 -1.88 -3.46 116.97 119.25 1xy0 h TYR 140 Ca 0.00 -0.05 0.00 0.00 2.00 0.00 0.00 58.73 60.68 1xy0 h TYR 140 Cb 1.97 -0.16 0.00 0.00 1.00 0.00 0.00 36.73 39.54 1xy0 h TYR 140 CO 1.09 0.54 0.00 2.89 -0.00 0.00 0.00 178.16 182.67