#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 4.32 0.71 3.17 1.43 -1.26 -5.06 118.68 121.99 1xy0 s LEU 2 Ca 0.00 1.45 -0.07 0.00 -1.03 0.00 0.00 54.13 54.48 1xy0 s LEU 2 Cb 0.00 -3.38 0.06 0.00 0.03 0.00 0.00 46.19 42.90 1xy0 s LEU 2 CO 0.00 -0.24 1.03 -0.94 0.23 0.00 0.00 176.35 176.43 1xy0 s SER 3 N 0.96 4.83 0.25 2.29 1.04 -1.26 -4.86 113.70 116.96 1xy0 s SER 3 Ca 0.46 0.54 -0.03 0.00 0.48 0.00 0.00 55.95 57.39 1xy0 s SER 3 Cb -0.19 -1.19 0.42 0.00 0.10 0.00 0.00 66.02 65.15 1xy0 s SER 3 CO 0.22 -1.60 1.83 -0.65 0.98 0.00 0.00 173.24 174.02 1xy0 h PRO 4 N -0.64 0.89 0.13 4.02 0.11 -1.99 -0.49 132.00 134.04 1xy0 h PRO 4 Ca -0.45 -0.05 0.02 0.00 0.11 0.00 0.00 66.00 65.63 1xy0 h PRO 4 Cb 1.31 -0.20 -0.03 0.00 0.11 0.00 0.00 31.00 32.19 1xy0 h PRO 4 CO 0.61 0.59 -0.28 0.00 -0.21 0.00 0.00 178.00 178.72 1xy0 h ALA 5 N 1.46 -0.48 -0.62 -0.75 0.00 -1.99 0.30 119.26 117.18 1xy0 h ALA 5 Ca 0.42 -0.05 0.12 0.00 0.00 0.00 0.00 54.91 55.40 1xy0 h ALA 5 Cb 0.32 0.45 -0.09 0.00 0.00 0.00 0.00 17.79 18.47 1xy0 h ALA 5 CO -0.23 -0.82 0.11 -0.44 0.00 0.00 0.00 179.25 177.88 1xy0 h ASP 6 N -0.50 -0.04 -0.58 0.00 3.32 -1.67 0.50 116.42 117.46 1xy0 h ASP 6 Ca 0.03 0.12 -0.02 0.00 0.02 0.00 0.00 57.03 57.17 1xy0 h ASP 6 Cb 0.52 0.17 -0.03 0.00 0.22 0.00 0.00 39.33 40.22 1xy0 h ASP 6 CO -0.15 -0.01 0.27 0.11 -1.72 0.00 0.00 179.24 177.73 1xy0 h LYS 7 N 0.24 0.84 -0.52 3.56 1.57 -0.30 0.11 116.57 122.08 1xy0 h LYS 7 Ca 0.33 -0.13 -0.01 0.00 -1.87 0.00 0.00 60.65 58.97 1xy0 h LYS 7 Cb 0.50 -0.15 -0.02 0.00 0.08 0.00 0.00 32.23 32.64 1xy0 h LYS 7 CO -0.43 0.69 0.29 1.15 -0.57 0.00 0.00 179.45 180.58 1xy0 h THR 8 N 0.79 1.18 -0.29 -0.16 2.02 -0.50 -0.33 112.91 115.62 1xy0 h THR 8 Ca 0.20 -0.44 0.01 0.00 0.77 0.00 0.00 66.41 66.95 1xy0 h THR 8 Cb 0.14 0.52 -0.02 0.00 -1.74 0.00 0.00 68.15 67.05 1xy0 h THR 8 CO -0.02 0.19 0.16 0.78 0.37 0.00 0.00 175.52 177.00 1xy0 h ASN 9 N 0.69 0.26 -0.26 4.18 -0.26 -0.46 -0.38 115.58 119.36 1xy0 h ASN 9 Ca 0.18 0.00 -0.03 0.00 -0.56 0.00 0.00 56.30 55.90 1xy0 h ASN 9 Cb 0.04 -0.05 -0.01 0.00 -1.06 0.00 0.00 38.32 37.24 1xy0 h ASN 9 CO -0.03 0.19 0.04 0.58 -1.06 0.00 0.00 177.43 177.15 1xy0 h VAL 10 N 0.33 1.23 -0.79 2.81 2.07 -0.61 -1.12 116.25 120.17 1xy0 h VAL 10 Ca 0.11 -0.78 -0.03 0.00 0.82 0.00 0.00 66.70 66.82 1xy0 h VAL 10 Cb 0.00 1.25 -0.04 0.00 -1.52 0.00 0.00 31.29 30.99 1xy0 h VAL 10 CO -0.06 0.25 0.37 0.11 0.02 0.00 0.00 177.57 178.27 1xy0 h LYS 11 N 0.23 1.14 0.30 1.57 1.57 -0.95 -0.75 116.57 119.69 1xy0 h LYS 11 Ca 0.08 -0.17 -0.01 0.00 -1.87 0.00 0.00 60.65 58.68 1xy0 h LYS 11 Cb 0.34 -0.21 0.00 0.00 0.08 0.00 0.00 32.23 32.44 1xy0 h LYS 11 CO 0.01 0.88 -0.14 0.00 -0.57 0.00 0.00 179.45 179.62 1xy0 h ALA 12 N 1.28 -0.40 -0.37 3.86 0.00 -0.99 0.22 119.26 122.86 1xy0 h ALA 12 Ca 0.27 -0.17 -0.03 0.00 0.00 0.00 0.00 54.91 54.98 1xy0 h ALA 12 Cb 0.12 0.16 -0.02 0.00 0.00 0.00 0.00 17.79 18.05 1xy0 h ALA 12 CO -0.03 -0.59 0.12 0.00 0.00 0.00 0.00 179.25 178.75 1xy0 h ALA 13 N -0.09 0.49 -0.29 0.00 0.00 -1.15 -2.30 119.26 115.91 1xy0 h ALA 13 Ca -0.04 -0.16 -0.04 0.00 0.00 0.00 0.00 54.91 54.67 1xy0 h ALA 13 Cb 0.47 -0.14 -0.02 0.00 0.00 0.00 0.00 17.79 18.10 1xy0 h ALA 13 CO 0.07 0.12 0.01 2.35 0.00 0.00 0.00 179.25 181.80 1xy0 h TRP 14 N 0.45 0.45 -0.61 0.00 2.91 -1.19 -2.02 115.95 115.94 1xy0 h TRP 14 Ca 0.12 -0.03 0.08 0.00 1.13 0.00 0.00 58.89 60.19 1xy0 h TRP 14 Cb 0.24 -0.13 -0.07 0.00 -0.51 0.00 0.00 29.16 28.69 1xy0 h TRP 14 CO 0.01 0.44 0.26 0.78 -1.03 0.00 0.00 178.44 178.89 1xy0 h GLY 15 N 0.74 0.86 1.60 2.65 0.00 0.01 -1.15 103.07 107.78 1xy0 h GLY 15 Ca 0.10 -0.15 -0.08 0.00 0.00 0.00 0.00 47.33 47.20 1xy0 h GLY 15 CO 0.01 0.02 -0.17 0.50 0.00 0.00 0.00 176.54 176.90 1xy0 h LYS 16 N 0.46 0.48 -0.49 4.80 1.79 -1.11 -2.68 116.57 119.82 1xy0 h LYS 16 Ca 0.30 -0.15 0.07 0.00 -2.18 0.00 0.00 60.65 58.68 1xy0 h LYS 16 Cb 0.32 -0.04 -0.06 0.00 -1.58 0.00 0.00 32.23 30.87 1xy0 h LYS 16 CO -0.27 0.63 0.17 0.28 -1.08 0.00 0.00 179.45 179.19 1xy0 h VAL 17 N 0.44 0.83 0.00 0.50 2.07 -0.62 -3.45 116.25 116.02 1xy0 h VAL 17 Ca 0.08 -0.12 0.00 0.00 0.82 0.00 0.00 66.70 67.48 1xy0 h VAL 17 Cb 0.54 0.45 0.00 0.00 -1.52 0.00 0.00 31.29 30.77 1xy0 h VAL 17 CO 0.04 0.06 0.00 0.61 0.02 0.00 0.00 177.57 178.30 1xy0 n GLY 18 N -1.26 3.01 0.00 2.17 0.00 -1.01 -1.22 105.19 106.88 1xy0 n GLY 18 Ca 0.05 0.01 0.08 0.00 0.00 0.00 0.00 46.02 46.17 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 9.43 2.06 0.87 4.61 0.00 -1.26 -2.76 120.51 133.45 1xy0 n ALA 19 Ca 0.00 -0.10 0.10 0.00 0.00 0.00 0.00 53.44 53.45 1xy0 n ALA 19 Cb 0.00 -1.27 -0.06 0.00 0.00 0.00 0.00 19.45 18.12 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 -1.09 0.03 -0.35 0.00 8.25 -0.36 -4.51 115.22 117.19 1xy0 n HIS 20 Ca 0.11 0.01 0.10 0.00 -0.26 0.00 0.00 57.72 57.68 1xy0 n HIS 20 Cb 0.08 -0.12 0.21 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 n ALA 21 N -1.60 0.36 0.13 -1.41 0.00 -1.11 -1.00 120.51 115.88 1xy0 n ALA 21 Ca 0.03 1.09 -0.15 0.00 0.00 0.00 0.00 53.44 54.41 1xy0 n ALA 21 Cb 0.36 -0.72 -0.08 0.00 0.00 0.00 0.00 19.45 19.01 1xy0 n ALA 21 CO 0.00 0.00 0.00 0.78 0.00 0.00 0.00 177.50 178.28 1xy0 h GLY 22 N 0.00 -0.96 1.49 0.00 0.00 -1.86 0.20 103.07 101.95 1xy0 h GLY 22 Ca 0.54 0.55 -0.02 0.00 0.00 0.00 0.00 47.33 48.40 1xy0 h GLY 22 CO -0.99 -0.28 0.21 1.05 0.00 0.00 0.00 176.54 176.53 1xy0 h GLU 23 N -0.71 0.66 -0.12 4.80 4.11 -1.38 -1.29 114.58 120.65 1xy0 h GLU 23 Ca 0.01 -0.08 -0.16 0.00 0.07 0.00 0.00 59.36 59.19 1xy0 h GLU 23 Cb 0.72 -0.13 -0.01 0.00 0.50 0.00 0.00 28.75 29.84 1xy0 h GLU 23 CO -0.25 0.53 -0.62 1.88 0.07 0.00 0.00 179.01 180.63 1xy0 h TYR 24 N 0.66 0.55 -0.32 2.06 0.99 -0.56 -0.76 116.97 119.58 1xy0 h TYR 24 Ca 0.16 -0.21 -0.04 0.00 2.00 0.00 0.00 58.73 60.65 1xy0 h TYR 24 Cb 0.10 -0.10 -0.01 0.00 1.00 0.00 0.00 36.73 37.72 1xy0 h TYR 24 CO 0.01 0.93 0.06 0.78 -0.00 0.00 0.00 178.16 179.94 1xy0 h GLY 25 N 1.23 0.57 0.90 3.88 0.00 0.08 -0.25 103.07 109.47 1xy0 h GLY 25 Ca -0.01 -0.37 0.02 0.00 0.00 0.00 0.00 47.33 46.97 1xy0 h GLY 25 CO 0.11 0.35 0.36 0.00 0.00 0.00 0.00 176.54 177.35 1xy0 h ALA 26 N 0.90 0.74 -0.65 3.60 0.00 -1.11 -2.01 119.26 120.72 1xy0 h ALA 26 Ca 0.10 -0.02 -0.09 0.00 0.00 0.00 0.00 54.91 54.90 1xy0 h ALA 26 Cb 0.33 -0.18 -0.02 0.00 0.00 0.00 0.00 17.79 17.91 1xy0 h ALA 26 CO 0.00 0.10 0.07 1.49 0.00 0.00 0.00 179.25 180.91 1xy0 h GLU 27 N 0.71 1.11 -0.75 0.00 4.81 -0.89 -1.62 114.58 117.94 1xy0 h GLU 27 Ca 0.23 -0.32 -0.02 0.00 -0.13 0.00 0.00 59.36 59.12 1xy0 h GLU 27 Cb 0.00 -0.12 -0.04 0.00 0.63 0.00 0.00 28.75 29.23 1xy0 h GLU 27 CO -0.09 1.03 0.40 0.00 -0.73 0.00 0.00 179.01 179.63 1xy0 h ALA 28 N 1.03 1.29 0.12 2.92 0.00 -0.67 -1.20 119.26 122.74 1xy0 h ALA 28 Ca 0.19 -0.12 -0.01 0.00 0.00 0.00 0.00 54.91 54.98 1xy0 h ALA 28 Cb 0.49 -0.30 0.00 0.00 0.00 0.00 0.00 17.79 17.97 1xy0 h ALA 28 CO 0.02 0.57 -0.06 -0.07 0.00 0.00 0.00 179.25 179.72 1xy0 h LEU 29 N 1.06 -0.13 -0.60 0.00 3.38 -0.89 -1.40 115.31 116.72 1xy0 h LEU 29 Ca 0.27 -0.16 0.08 0.00 0.09 0.00 0.00 57.88 58.15 1xy0 h LEU 29 Cb 0.04 0.03 -0.06 0.00 0.09 0.00 0.00 40.66 40.76 1xy0 h LEU 29 CO -0.04 0.08 0.26 -0.08 0.09 0.00 0.00 178.44 178.75 1xy0 h GLU 30 N -0.35 0.46 -0.72 1.13 4.81 -1.07 0.14 114.58 118.98 1xy0 h GLU 30 Ca -0.02 -0.03 -0.03 0.00 -0.13 0.00 0.00 59.36 59.15 1xy0 h GLU 30 Cb 0.29 -0.10 -0.03 0.00 0.63 0.00 0.00 28.75 29.53 1xy0 h GLU 30 CO 0.03 0.31 0.32 0.00 -0.73 0.00 0.00 179.01 178.93 1xy0 h ARG 31 N 0.48 1.04 -0.58 1.92 3.08 -1.06 -1.75 114.38 117.50 1xy0 h ARG 31 Ca 0.29 -0.16 -0.03 0.00 0.07 0.00 0.00 59.98 60.15 1xy0 h ARG 31 Cb 0.30 -0.18 -0.03 0.00 0.08 0.00 0.00 29.97 30.14 1xy0 h ARG 31 CO -0.25 0.82 0.23 1.98 -1.07 0.00 0.00 179.97 181.67 1xy0 h MET 32 N 1.02 0.87 -0.46 0.04 4.05 -0.01 -0.89 114.93 119.55 1xy0 h MET 32 Ca 0.24 -0.16 -0.07 0.00 -0.28 0.00 0.00 59.70 59.44 1xy0 h MET 32 Cb 0.15 -0.14 -0.02 0.00 -0.80 0.00 0.00 31.60 30.79 1xy0 h MET 32 CO -0.03 0.75 0.02 0.74 0.23 0.00 0.00 176.91 178.63 1xy0 h PHE 33 N 0.80 0.87 -0.20 1.39 0.04 -0.51 0.94 116.94 120.26 1xy0 h PHE 33 Ca 0.19 -0.14 -0.19 0.00 2.80 0.00 0.00 57.97 60.63 1xy0 h PHE 33 Cb 0.21 -0.23 0.01 0.00 2.20 0.00 0.00 35.95 38.14 1xy0 h PHE 33 CO 0.01 0.83 -0.63 -0.07 -0.60 0.00 0.00 178.31 177.85 1xy0 h LEU 34 N 0.66 0.90 0.04 1.54 3.38 -1.20 -3.23 115.31 117.40 1xy0 h LEU 34 Ca 0.13 -0.59 -0.26 0.00 0.09 0.00 0.00 57.88 57.25 1xy0 h LEU 34 Cb 0.47 -0.26 -0.03 0.00 0.09 0.00 0.00 40.66 40.93 1xy0 h LEU 34 CO 0.02 1.33 -1.35 0.28 0.09 0.00 0.00 178.44 178.82 1xy0 h SER 35 N 0.51 0.13 -2.54 -0.43 0.02 -1.18 -3.41 113.55 106.65 1xy0 h SER 35 Ca -0.02 -0.18 -0.60 0.00 -0.84 0.00 0.00 61.79 60.15 1xy0 h SER 35 Cb 1.25 -0.04 -0.40 0.00 0.14 0.00 0.00 62.40 63.35 1xy0 h SER 35 CO 0.13 1.15 -0.85 0.49 -1.14 0.00 0.00 176.83 176.62 1xy0 n PHE 36 N -3.31 0.64 0.26 3.45 3.01 0.32 -4.99 117.46 116.84 1xy0 n PHE 36 Ca -0.09 -3.68 0.16 0.00 1.01 0.00 0.00 57.45 54.85 1xy0 n PHE 36 Cb 1.00 -0.11 0.89 0.00 -0.01 0.00 0.00 39.48 41.26 1xy0 n PHE 36 CO 0.00 0.00 0.00 -1.35 1.01 0.00 0.00 176.76 176.42 1xy0 h PRO 37 N 5.32 0.00 0.00 -1.08 0.11 -1.72 -1.65 132.00 132.98 1xy0 h PRO 37 Ca 0.21 0.00 0.00 0.00 0.11 0.00 0.00 66.00 66.32 1xy0 h PRO 37 Cb 0.85 0.00 0.00 0.00 0.11 0.00 0.00 31.00 31.96 1xy0 h PRO 37 CO 0.51 0.00 0.00 1.79 -0.21 0.00 0.00 178.00 180.09 1xy0 h THR 38 N 0.00 0.00 0.00 -1.15 1.35 -1.91 -1.96 112.91 109.24 1xy0 h THR 38 Ca 0.03 -0.21 0.00 0.00 -0.55 0.00 0.00 66.41 65.69 1xy0 h THR 38 Cb 0.20 1.11 0.00 0.00 -1.73 0.00 0.00 68.15 67.73 1xy0 h THR 38 CO -0.00 0.00 0.00 0.71 -0.25 0.00 0.00 175.52 175.98 1xy0 h THR 39 N 0.00 0.00 0.00 6.82 1.35 -1.62 -2.83 112.91 116.63 1xy0 h THR 39 Ca 0.00 -0.51 -0.01 0.00 -0.55 0.00 0.00 66.41 65.34 1xy0 h THR 39 Cb 0.22 1.43 -0.00 0.00 -1.73 0.00 0.00 68.15 68.07 1xy0 h THR 39 CO 0.00 0.00 -0.05 1.23 -0.25 0.00 0.00 175.52 176.45 1xy0 h GLY 40 N 2.69 0.00 2.00 5.82 0.00 -1.55 -2.97 103.07 109.06 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 -0.01 4.70 1.35 -1.68 -0.02 112.91 117.25 1xy0 h THR 41 Ca -0.00 -0.05 0.00 0.00 -0.55 0.00 0.00 66.41 65.81 1xy0 h THR 41 Cb 0.53 0.66 0.00 0.00 -1.73 0.00 0.00 68.15 67.61 1xy0 h THR 41 CO 0.01 0.00 -0.40 -1.22 -0.25 0.00 0.00 175.52 173.66 1xy0 n TYR 42 N -2.41 0.00 -2.50 4.73 4.01 -1.12 -4.28 117.16 115.58 1xy0 n TYR 42 Ca -0.01 0.00 -0.20 0.00 -0.16 0.00 0.00 57.90 57.53 1xy0 n TYR 42 Cb 0.08 -0.15 0.01 0.00 -0.31 0.00 0.00 39.34 38.97 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 -0.92 2.60 0.29 -0.72 3.01 -0.02 -4.83 117.46 116.87 1xy0 n PHE 43 Ca 0.09 -2.89 0.17 0.00 1.01 0.00 0.00 57.45 55.83 1xy0 n PHE 43 Cb 0.35 -0.20 0.88 0.00 -0.01 0.00 0.00 39.48 40.51 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 2.66 0.00 -0.10 -1.08 0.13 -1.74 -1.73 132.00 130.14 1xy0 h PRO 44 Ca 0.17 0.00 0.00 0.00 -0.87 0.00 0.00 66.00 65.30 1xy0 h PRO 44 Cb 1.07 0.00 0.00 0.00 0.13 0.00 0.00 31.00 32.20 1xy0 h PRO 44 CO 0.71 0.05 0.00 -2.39 -0.23 0.00 0.00 178.00 176.14 1xy0 n HIS 45 N -3.35 0.12 -4.07 1.56 1.44 -1.26 -4.89 115.22 104.76 1xy0 n HIS 45 Ca -0.02 -0.06 -0.31 0.00 -2.01 0.00 0.00 57.72 55.33 1xy0 n HIS 45 Cb 0.19 0.00 -0.07 0.00 0.12 0.00 0.00 29.99 30.24 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 -1.88 3.16 -0.36 -1.40 0.40 -0.65 -5.07 117.98 112.18 1xy0 s PHE 46 Ca 0.35 0.07 -0.25 0.00 -0.60 0.00 0.00 56.93 56.50 1xy0 s PHE 46 Cb 0.18 -1.62 0.01 0.00 0.51 0.00 0.00 43.02 42.11 1xy0 s PHE 46 CO 0.29 0.52 0.86 0.34 0.70 0.00 0.00 175.22 177.92 1xy0 s ASP 47 N -2.32 6.64 -0.25 1.36 2.15 -1.26 -4.89 116.67 118.10 1xy0 s ASP 47 Ca 0.28 0.52 0.10 0.00 0.43 0.00 0.00 52.55 53.89 1xy0 s ASP 47 Cb -0.12 -2.43 0.69 0.00 -0.30 0.00 0.00 42.92 40.76 1xy0 s ASP 47 CO 0.21 -0.77 1.64 0.18 -0.17 0.00 0.00 175.17 176.26 1xy0 n LEU 48 N 6.55 5.40 -4.77 -1.34 4.77 -1.26 -4.55 117.00 121.80 1xy0 n LEU 48 Ca 0.05 -2.78 -0.33 0.00 -0.03 0.00 0.00 56.01 52.92 1xy0 n LEU 48 Cb 0.48 -0.69 0.04 0.00 -2.33 0.00 0.00 43.42 40.92 1xy0 n LEU 48 CO 0.55 0.67 0.75 -0.94 -1.33 0.00 0.00 177.39 177.08 1xy0 s SER 49 N -0.75 5.14 -0.17 -1.43 1.04 -1.26 -4.87 113.70 111.41 1xy0 s SER 49 Ca 0.48 2.02 -0.34 0.00 0.48 0.00 0.00 55.95 58.59 1xy0 s SER 49 Cb 0.38 -2.55 -0.11 0.00 0.10 0.00 0.00 66.02 63.83 1xy0 s SER 49 CO 0.13 -1.61 1.96 1.57 0.98 0.00 0.00 173.24 176.27 1xy0 n HIS 50 N -2.34 2.14 -2.52 5.02 -0.00 -1.26 -0.73 115.22 115.53 1xy0 n HIS 50 Ca 0.10 0.07 -0.06 0.00 0.46 0.00 0.00 57.72 58.30 1xy0 n HIS 50 Cb 0.52 -2.63 0.01 0.00 -0.12 0.00 0.00 29.99 27.77 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 4.92 0.39 3.75 1.57 0.00 -1.26 -4.99 105.19 109.57 1xy0 n GLY 51 Ca 0.27 -0.52 -0.41 0.00 0.00 0.00 0.00 46.02 45.37 1xy0 n GLY 51 CO 0.00 0.00 0.00 -0.45 0.00 0.00 0.00 173.32 172.87 1xy0 s SER 52 N -2.95 7.11 0.41 1.61 0.15 0.09 -4.90 113.70 115.21 1xy0 s SER 52 Ca 0.10 2.34 0.14 0.00 0.70 0.00 0.00 55.95 59.22 1xy0 s SER 52 Cb -0.04 -2.62 0.85 0.00 -1.71 0.00 0.00 66.02 62.50 1xy0 s SER 52 CO 0.12 -0.30 1.90 0.00 1.20 0.00 0.00 173.24 176.16 1xy0 h ALA 53 N 4.27 1.52 -0.12 5.45 0.00 -1.89 -1.87 119.26 126.61 1xy0 h ALA 53 Ca -0.46 -0.26 -0.01 0.00 0.00 0.00 0.00 54.91 54.18 1xy0 h ALA 53 Cb 1.21 -0.05 -0.01 0.00 0.00 0.00 0.00 17.79 18.95 1xy0 h ALA 53 CO 0.70 0.36 0.04 1.96 0.00 0.00 0.00 179.25 182.30 1xy0 h GLN 54 N 0.00 0.19 -0.61 0.00 4.20 -1.90 0.44 115.11 117.43 1xy0 h GLN 54 Ca -0.00 -0.04 -0.01 0.00 0.06 0.00 0.00 58.65 58.65 1xy0 h GLN 54 Cb 0.51 -0.03 -0.03 0.00 0.30 0.00 0.00 27.48 28.23 1xy0 h GLN 54 CO 0.04 0.34 0.33 0.28 -0.67 0.00 0.00 178.83 179.15 1xy0 h VAL 55 N 0.01 1.20 -0.29 -0.54 2.07 -1.74 0.60 116.25 117.56 1xy0 h VAL 55 Ca 0.04 -0.50 0.03 0.00 0.82 0.00 0.00 66.70 67.09 1xy0 h VAL 55 Cb 0.23 0.42 -0.03 0.00 -1.52 0.00 0.00 31.29 30.39 1xy0 h VAL 55 CO -0.00 0.22 0.10 0.11 0.02 0.00 0.00 177.57 178.01 1xy0 h LYS 56 N 0.82 0.22 -0.66 1.57 1.79 -1.07 0.91 116.57 120.15 1xy0 h LYS 56 Ca 0.21 -0.01 -0.08 0.00 -2.18 0.00 0.00 60.65 58.59 1xy0 h LYS 56 Cb 0.05 -0.05 -0.03 0.00 -1.58 0.00 0.00 32.23 30.62 1xy0 h LYS 56 CO -0.03 0.15 0.11 0.78 -1.08 0.00 0.00 179.45 179.37 1xy0 h GLY 57 N 0.23 1.17 1.45 3.86 0.00 0.22 -2.52 103.07 107.48 1xy0 h GLY 57 Ca 0.13 -0.77 -0.19 0.00 0.00 0.00 0.00 47.33 46.49 1xy0 h GLY 57 CO -0.13 0.71 -0.72 0.84 0.00 0.00 0.00 176.54 177.25 1xy0 h HIS 58 N 1.02 0.72 -0.97 5.60 -0.00 0.12 -2.92 115.15 118.72 1xy0 h HIS 58 Ca 0.20 -0.31 0.04 0.00 -0.00 0.00 0.00 60.37 60.30 1xy0 h HIS 58 Cb 0.43 -0.11 -0.06 0.00 -0.00 0.00 0.00 27.41 27.67 1xy0 h HIS 58 CO 0.03 1.09 0.64 0.78 -0.00 0.00 0.00 177.93 180.47 1xy0 h GLY 59 N 1.04 1.42 0.95 5.26 0.00 0.10 -1.68 103.07 110.16 1xy0 h GLY 59 Ca -0.03 -0.48 -0.02 0.00 0.00 0.00 0.00 47.33 46.79 1xy0 h GLY 59 CO 0.13 0.41 0.16 1.70 0.00 0.00 0.00 176.54 178.95 1xy0 h LYS 60 N 1.22 0.61 -0.42 4.80 3.64 -1.38 -0.50 116.57 124.54 1xy0 h LYS 60 Ca 0.39 -0.11 0.05 0.00 -1.27 0.00 0.00 60.65 59.71 1xy0 h LYS 60 Cb 0.02 -0.10 -0.05 0.00 -0.41 0.00 0.00 32.23 31.69 1xy0 h LYS 60 CO -0.12 0.57 0.15 0.87 -2.27 0.00 0.00 179.45 178.65 1xy0 h LYS 61 N 0.52 0.30 -0.35 1.90 1.57 -1.20 0.66 116.57 119.97 1xy0 h LYS 61 Ca 0.14 -0.02 -0.06 0.00 -1.87 0.00 0.00 60.65 58.84 1xy0 h LYS 61 Cb 0.19 -0.07 -0.01 0.00 0.08 0.00 0.00 32.23 32.42 1xy0 h LYS 61 CO -0.01 0.20 -0.00 0.28 -0.57 0.00 0.00 179.45 179.35 1xy0 h VAL 62 N 0.31 1.26 -0.30 0.50 2.07 -1.19 -2.07 116.25 116.83 1xy0 h VAL 62 Ca 0.20 -0.98 -0.00 0.00 0.82 0.00 0.00 66.70 66.73 1xy0 h VAL 62 Cb 0.19 1.21 -0.01 0.00 -1.52 0.00 0.00 31.29 31.15 1xy0 h VAL 62 CO -0.20 0.33 0.17 0.00 0.02 0.00 0.00 177.57 177.88 1xy0 h ALA 63 N 0.86 0.39 -0.92 1.67 0.00 -0.51 0.22 119.26 120.96 1xy0 h ALA 63 Ca 0.10 -0.06 0.10 0.00 0.00 0.00 0.00 54.91 55.05 1xy0 h ALA 63 Cb 0.46 -0.12 -0.07 0.00 0.00 0.00 0.00 17.79 18.06 1xy0 h ALA 63 CO 0.02 -0.09 0.59 -0.44 0.00 0.00 0.00 179.25 179.33 1xy0 h ASP 64 N 0.37 0.83 -0.08 0.00 3.32 0.40 0.81 116.42 122.08 1xy0 h ASP 64 Ca 0.11 0.03 -0.16 0.00 0.02 0.00 0.00 57.03 57.02 1xy0 h ASP 64 Cb 0.05 -0.14 -0.01 0.00 0.22 0.00 0.00 39.33 39.45 1xy0 h ASP 64 CO -0.02 0.48 -0.51 0.00 -1.72 0.00 0.00 179.24 177.47 1xy0 h ALA 65 N 1.55 0.67 -0.40 3.45 0.00 -0.56 -1.69 119.26 122.27 1xy0 h ALA 65 Ca 0.44 -0.50 -0.11 0.00 0.00 0.00 0.00 54.91 54.74 1xy0 h ALA 65 Cb 0.43 -0.09 -0.01 0.00 0.00 0.00 0.00 17.79 18.12 1xy0 h ALA 65 CO -0.20 0.68 -0.17 -0.07 0.00 0.00 0.00 179.25 179.49 1xy0 h LEU 66 N 0.51 0.85 -1.15 0.00 3.38 0.58 -1.60 115.31 117.88 1xy0 h LEU 66 Ca 0.02 -0.39 0.06 0.00 0.09 0.00 0.00 57.88 57.66 1xy0 h LEU 66 Cb 1.06 -0.23 -0.06 0.00 0.09 0.00 0.00 40.66 41.52 1xy0 h LEU 66 CO 0.10 1.05 0.59 0.74 0.09 0.00 0.00 178.44 181.01 1xy0 h THR 67 N 0.64 1.07 -0.20 0.22 2.02 -0.85 -1.00 112.91 114.80 1xy0 h THR 67 Ca 0.09 -0.35 -0.09 0.00 0.77 0.00 0.00 66.41 66.83 1xy0 h THR 67 Cb 0.72 -0.05 -0.01 0.00 -1.74 0.00 0.00 68.15 67.07 1xy0 h THR 67 CO 0.05 0.19 -0.26 -1.13 0.37 0.00 0.00 175.52 174.74 1xy0 h ASN 68 N 1.03 0.38 0.73 4.18 -1.24 -0.96 -1.76 115.58 117.95 1xy0 h ASN 68 Ca 0.39 -0.13 -0.17 0.00 0.71 0.00 0.00 56.30 57.10 1xy0 h ASN 68 Cb 0.19 -0.10 -0.02 0.00 0.73 0.00 0.00 38.32 39.12 1xy0 h ASN 68 CO -0.14 0.65 -0.81 0.00 -1.29 0.00 0.00 177.43 175.83 1xy0 h ALA 69 N 1.38 0.65 -0.45 1.57 0.00 -0.30 -2.86 119.26 119.25 1xy0 h ALA 69 Ca 0.05 -0.72 -0.09 0.00 0.00 0.00 0.00 54.91 54.16 1xy0 h ALA 69 Cb 0.65 -0.11 -0.01 0.00 0.00 0.00 0.00 17.79 18.31 1xy0 h ALA 69 CO 0.05 0.97 -0.06 0.28 0.00 0.00 0.00 179.25 180.49 1xy0 h VAL 70 N 0.03 1.27 0.00 0.00 2.07 -0.87 -1.36 116.25 117.39 1xy0 h VAL 70 Ca -0.02 -1.14 -0.01 0.00 0.82 0.00 0.00 66.70 66.35 1xy0 h VAL 70 Cb 1.43 1.10 -0.00 0.00 -1.52 0.00 0.00 31.29 32.30 1xy0 h VAL 70 CO 0.11 0.39 -0.06 0.00 0.02 0.00 0.00 177.57 178.03 1xy0 h ALA 71 N 0.89 1.54 -0.47 1.67 0.00 -1.30 -2.68 119.26 118.90 1xy0 h ALA 71 Ca 0.12 -0.05 -0.35 0.00 0.00 0.00 0.00 54.91 54.63 1xy0 h ALA 71 Cb 0.58 -0.01 -0.31 0.00 0.00 0.00 0.00 17.79 18.05 1xy0 h ALA 71 CO 0.03 0.07 -0.77 0.72 0.00 0.00 0.00 179.25 179.30 1xy0 n HIS 72 N -3.94 1.70 0.22 0.00 8.25 -1.09 -4.84 115.22 115.53 1xy0 n HIS 72 Ca -0.03 -1.93 0.15 0.00 -0.26 0.00 0.00 57.72 55.66 1xy0 n HIS 72 Cb 0.15 -0.29 0.60 0.00 1.12 0.00 0.00 29.99 31.57 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 2.46 0.09 -0.51 1.59 3.04 -0.89 0.50 116.25 122.53 1xy0 h VAL 73 Ca 0.18 0.00 0.00 0.00 -1.01 0.00 0.00 66.70 65.87 1xy0 h VAL 73 Cb 1.38 0.47 0.00 0.00 -2.01 0.00 0.00 31.29 31.13 1xy0 h VAL 73 CO 0.46 0.00 0.00 0.47 -1.01 0.00 0.00 177.57 177.49 1xy0 n ASP 74 N -3.04 3.53 -2.71 3.17 8.00 -1.26 -4.48 116.55 119.75 1xy0 n ASP 74 Ca 0.03 -1.99 -0.04 0.00 0.71 0.00 0.00 54.79 53.51 1xy0 n ASP 74 Cb 0.67 -0.33 0.10 0.00 -0.02 0.00 0.00 41.12 41.54 1xy0 n ASP 74 CO 0.00 0.00 0.00 -0.67 -0.39 0.00 0.00 177.20 176.14 1xy0 n ASP 75 N 1.48 -0.57 -0.19 -2.24 2.03 0.17 -5.00 116.55 112.24 1xy0 n ASP 75 Ca 0.21 -2.29 -0.05 0.00 0.52 0.00 0.00 54.79 53.17 1xy0 n ASP 75 Cb 0.59 0.37 0.04 0.00 -0.72 0.00 0.00 41.12 41.40 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 1.83 0.67 -0.94 -0.67 2.86 -1.69 0.68 114.93 117.66 1xy0 h MET 76 Ca -0.30 -0.04 0.14 0.00 -2.06 0.00 0.00 59.70 57.44 1xy0 h MET 76 Cb 1.28 -0.15 -0.08 0.00 0.06 0.00 0.00 31.60 32.71 1xy0 h MET 76 CO 0.00 0.44 0.60 -1.35 1.06 0.00 0.00 176.91 177.66 1xy0 h PRO 77 N 0.69 0.77 0.06 -0.22 0.11 -1.94 0.28 132.00 131.75 1xy0 h PRO 77 Ca 0.22 -0.05 -0.11 0.00 0.11 0.00 0.00 66.00 66.17 1xy0 h PRO 77 Cb -0.00 -0.17 0.00 0.00 0.11 0.00 0.00 31.00 30.94 1xy0 h PRO 77 CO -0.08 0.51 -0.54 -0.91 -0.21 0.00 0.00 178.00 176.76 1xy0 h ASN 78 N 0.79 0.21 -0.11 -2.05 2.35 -1.83 -2.29 115.58 112.65 1xy0 h ASN 78 Ca 0.48 -0.93 0.03 0.00 -0.55 0.00 0.00 56.30 55.33 1xy0 h ASN 78 Cb 0.68 -0.07 -0.00 0.00 0.05 0.00 0.00 38.32 38.97 1xy0 h ASN 78 CO -0.24 1.24 0.10 0.00 -1.65 0.00 0.00 177.43 176.88 1xy0 h ALA 79 N -0.02 1.80 -0.05 -0.83 0.00 -0.39 -2.76 119.26 117.02 1xy0 h ALA 79 Ca -0.11 -0.00 0.00 0.00 0.00 0.00 0.00 54.91 54.80 1xy0 h ALA 79 Cb 1.33 0.01 0.00 0.00 0.00 0.00 0.00 17.79 19.13 1xy0 h ALA 79 CO 0.04 -0.16 0.00 1.28 0.00 0.00 0.00 179.25 180.42 1xy0 n LEU 80 N -4.02 2.40 -0.34 0.00 4.77 0.95 -4.73 117.00 116.03 1xy0 n LEU 80 Ca -0.00 -1.07 0.04 0.00 -0.03 0.00 0.00 56.01 54.94 1xy0 n LEU 80 Cb 0.21 -0.02 0.10 0.00 -2.33 0.00 0.00 43.42 41.38 1xy0 n LEU 80 CO 0.30 0.45 0.59 -0.24 -1.33 0.00 0.00 177.39 177.15 1xy0 n SER 81 N 0.90 -0.41 -0.09 -1.43 2.88 -0.86 -1.16 113.62 113.45 1xy0 n SER 81 Ca 0.10 1.60 -0.06 0.00 -1.33 0.00 0.00 58.87 59.18 1xy0 n SER 81 Cb 0.41 -0.45 0.01 0.00 -0.75 0.00 0.00 64.21 63.43 1xy0 n SER 81 CO 0.00 0.00 0.00 0.00 -1.23 0.00 0.00 175.04 173.81 1xy0 h ALA 82 N 1.68 0.34 -0.18 -1.46 0.00 -1.85 -1.23 119.26 116.57 1xy0 h ALA 82 Ca 0.41 0.07 -0.14 0.00 0.00 0.00 0.00 54.91 55.25 1xy0 h ALA 82 Cb 0.64 0.11 -0.01 0.00 0.00 0.00 0.00 17.79 18.53 1xy0 h ALA 82 CO -0.94 -0.36 -0.49 1.25 0.00 0.00 0.00 179.25 178.71 1xy0 h LEU 83 N 0.16 0.51 -0.70 0.00 5.85 -1.62 -1.97 115.31 117.53 1xy0 h LEU 83 Ca 0.16 -0.25 -0.01 0.00 0.84 0.00 0.00 57.88 58.62 1xy0 h LEU 83 Cb 0.19 -0.14 -0.03 0.00 0.37 0.00 0.00 40.66 41.04 1xy0 h LEU 83 CO -0.23 0.92 0.41 -1.28 -0.34 0.00 0.00 178.44 177.92 1xy0 h SER 84 N 0.37 0.85 -0.13 1.25 0.87 -0.52 -2.15 113.55 114.09 1xy0 h SER 84 Ca 0.02 -0.07 -0.02 0.00 -1.23 0.00 0.00 61.79 60.49 1xy0 h SER 84 Cb 1.00 -0.21 -0.00 0.00 -0.44 0.00 0.00 62.40 62.74 1xy0 h SER 84 CO 0.09 0.67 0.00 0.44 -0.53 0.00 0.00 176.83 177.50 1xy0 h ASP 85 N 0.95 0.22 -0.42 6.23 3.32 -1.11 -2.04 116.42 123.58 1xy0 h ASP 85 Ca 0.25 -0.30 0.03 0.00 0.02 0.00 0.00 57.03 57.02 1xy0 h ASP 85 Cb -0.01 -0.06 -0.03 0.00 0.22 0.00 0.00 39.33 39.44 1xy0 h ASP 85 CO -0.05 0.47 0.22 0.25 -1.72 0.00 0.00 179.24 178.41 1xy0 h LEU 86 N -0.04 0.33 -0.44 1.55 5.85 -1.20 -0.90 115.31 120.47 1xy0 h LEU 86 Ca 0.04 0.02 -0.14 0.00 0.84 0.00 0.00 57.88 58.63 1xy0 h LEU 86 Cb 0.35 -0.05 -0.01 0.00 0.37 0.00 0.00 40.66 41.33 1xy0 h LEU 86 CO 0.01 0.23 -0.28 0.45 -0.34 0.00 0.00 178.44 178.51 1xy0 h HIS 87 N 0.44 1.12 -0.32 1.25 3.86 -1.43 0.27 115.15 120.34 1xy0 h HIS 87 Ca 0.17 -0.30 -0.17 0.00 -1.16 0.00 0.00 60.37 58.92 1xy0 h HIS 87 Cb 0.07 -0.25 -0.00 0.00 1.06 0.00 0.00 27.41 28.28 1xy0 h HIS 87 CO -0.09 1.12 -0.45 0.00 0.86 0.00 0.00 177.93 179.37 1xy0 h ALA 88 N 0.82 0.49 0.00 2.45 0.00 -1.22 0.26 119.26 122.06 1xy0 h ALA 88 Ca 0.09 -0.48 -0.37 0.00 0.00 0.00 0.00 54.91 54.16 1xy0 h ALA 88 Cb 0.86 -0.09 -0.07 0.00 0.00 0.00 0.00 17.79 18.49 1xy0 h ALA 88 CO 0.08 0.64 -2.38 0.72 0.00 0.00 0.00 179.25 178.31 1xy0 n HIS 89 N -4.06 0.00 -0.02 0.00 8.25 -0.35 -4.57 115.22 114.47 1xy0 n HIS 89 Ca -0.04 0.00 -0.05 0.00 -0.26 0.00 0.00 57.72 57.37 1xy0 n HIS 89 Cb 0.58 -0.98 -0.02 0.00 1.12 0.00 0.00 29.99 30.69 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 -2.85 0.22 -0.15 -0.41 4.81 -0.02 -4.79 118.16 114.97 1xy0 n LYS 90 Ca -0.35 0.09 -0.10 0.00 -0.87 0.00 0.00 58.31 57.08 1xy0 n LYS 90 Cb 1.11 -0.88 -0.01 0.00 0.02 0.00 0.00 35.03 35.26 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 -0.41 0.74 -1.99 3.14 3.38 -1.42 -3.47 115.31 115.28 1xy0 h LEU 91 Ca -0.05 -0.30 -0.50 0.00 0.09 0.00 0.00 57.88 57.11 1xy0 h LEU 91 Cb 0.56 -0.20 -0.05 0.00 0.09 0.00 0.00 40.66 41.06 1xy0 h LEU 91 CO -0.03 0.87 -0.89 0.54 0.09 0.00 0.00 178.44 179.01 1xy0 n ARG 92 N -4.41 -3.14 -2.37 1.13 1.74 0.90 -4.90 116.66 105.60 1xy0 n ARG 92 Ca -0.00 0.40 -0.42 0.00 -0.77 0.00 0.00 57.85 57.06 1xy0 n ARG 92 Cb 0.29 -4.48 -0.03 0.00 -1.02 0.00 0.00 32.46 27.22 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 -3.94 3.79 0.29 1.55 1.01 -1.25 -4.97 120.40 116.89 1xy0 s VAL 93 Ca 0.03 1.35 -0.29 0.00 0.00 0.00 0.00 61.98 63.06 1xy0 s VAL 93 Cb -0.01 -3.86 -0.10 0.00 0.00 0.00 0.00 36.38 32.40 1xy0 s VAL 93 CO 0.89 0.14 1.43 -0.62 0.00 0.00 0.00 175.10 176.93 1xy0 s ASP 94 N 0.77 6.62 0.32 3.32 2.15 -1.26 -4.88 116.67 123.71 1xy0 s ASP 94 Ca 0.58 2.75 0.09 0.00 0.43 0.00 0.00 52.55 56.39 1xy0 s ASP 94 Cb -0.31 -2.64 0.90 0.00 -0.30 0.00 0.00 42.92 40.57 1xy0 s ASP 94 CO 0.32 -0.70 1.67 -0.65 -0.17 0.00 0.00 175.17 175.63 1xy0 h PRO 95 N 4.32 0.32 0.00 4.34 0.11 -2.00 -0.55 132.00 138.54 1xy0 h PRO 95 Ca -0.47 -0.02 0.00 0.00 0.11 0.00 0.00 66.00 65.62 1xy0 h PRO 95 Cb 1.22 -0.07 0.00 0.00 0.11 0.00 0.00 31.00 32.26 1xy0 h PRO 95 CO 0.73 0.21 0.00 -0.39 -0.21 0.00 0.00 178.00 178.34 1xy0 h VAL 96 N 0.33 0.00 0.00 3.15 -1.51 -2.04 -2.14 116.25 114.05 1xy0 h VAL 96 Ca 0.65 -0.03 -0.00 0.00 -1.23 0.00 0.00 66.70 66.08 1xy0 h VAL 96 Cb 1.37 1.01 -0.00 0.00 -2.13 0.00 0.00 31.29 31.53 1xy0 h VAL 96 CO -0.60 0.00 -0.00 0.78 -1.23 0.00 0.00 177.57 176.52 1xy0 h ASN 97 N 0.00 0.00 -0.24 4.19 4.21 -1.45 -3.15 115.58 119.14 1xy0 h ASN 97 Ca 0.00 0.00 -0.03 0.00 1.21 0.00 0.00 56.30 57.48 1xy0 h ASN 97 Cb 0.03 0.00 -0.01 0.00 -1.12 0.00 0.00 38.32 37.22 1xy0 h ASN 97 CO 0.00 0.00 0.05 -0.26 -1.29 0.00 0.00 177.43 175.93 1xy0 h PHE 98 N 0.00 0.42 -0.04 1.19 0.04 -1.57 -2.50 116.94 114.49 1xy0 h PHE 98 Ca -0.00 -0.06 0.01 0.00 2.80 0.00 0.00 57.97 60.73 1xy0 h PHE 98 Cb 0.54 -0.12 -0.00 0.00 2.20 0.00 0.00 35.95 38.57 1xy0 h PHE 98 CO 0.00 0.51 0.03 1.57 -0.60 0.00 0.00 178.31 179.82 1xy0 h LYS 99 N 0.21 0.00 -0.03 1.51 5.09 -1.71 0.02 116.57 121.67 1xy0 h LYS 99 Ca 0.08 0.00 -0.24 0.00 0.09 0.00 0.00 60.65 60.58 1xy0 h LYS 99 Cb 0.31 0.00 0.02 0.00 0.10 0.00 0.00 32.23 32.66 1xy0 h LYS 99 CO 0.00 0.00 -0.92 -0.07 -2.09 0.00 0.00 179.45 176.37 1xy0 h LEU 100 N 0.00 0.85 -0.19 7.07 3.38 -1.54 -2.07 115.31 122.81 1xy0 h LEU 100 Ca 0.02 -0.72 -0.12 0.00 0.09 0.00 0.00 57.88 57.14 1xy0 h LEU 100 Cb 0.07 -0.26 0.00 0.00 0.09 0.00 0.00 40.66 40.56 1xy0 h LEU 100 CO -0.00 1.46 -0.36 0.25 0.09 0.00 0.00 178.44 179.88 1xy0 h LEU 101 N 0.33 0.66 -0.33 1.67 5.85 -0.88 -2.62 115.31 119.98 1xy0 h LEU 101 Ca -0.11 -0.54 0.07 0.00 0.84 0.00 0.00 57.88 58.14 1xy0 h LEU 101 Cb 1.58 -0.19 -0.08 0.00 0.37 0.00 0.00 40.66 42.34 1xy0 h LEU 101 CO 0.18 1.08 -0.38 0.28 -0.34 0.00 0.00 178.44 179.26 1xy0 h SER 102 N 0.26 -1.23 -0.44 1.25 0.02 -1.07 0.17 113.55 112.51 1xy0 h SER 102 Ca 0.01 0.19 0.08 0.00 -0.84 0.00 0.00 61.79 61.23 1xy0 h SER 102 Cb 0.96 0.54 -0.07 0.00 0.14 0.00 0.00 62.40 63.98 1xy0 h SER 102 CO 0.08 -0.36 0.05 -0.74 -1.14 0.00 0.00 176.83 174.72 1xy0 h HIS 103 N -0.33 0.07 0.00 3.45 -0.00 -1.35 -0.76 115.15 116.24 1xy0 h HIS 103 Ca 0.14 0.03 -0.03 0.00 -0.00 0.00 0.00 60.37 60.50 1xy0 h HIS 103 Cb 0.57 0.04 -0.00 0.00 -0.00 0.00 0.00 27.41 28.01 1xy0 h HIS 103 CO -0.55 -0.04 -0.16 0.00 -0.00 0.00 0.00 177.93 177.19 1xy0 h LEU 105 N 0.00 0.87 -0.39 0.00 5.85 0.62 -2.49 115.31 119.76 1xy0 h LEU 105 Ca -0.00 -0.47 -0.04 0.00 0.84 0.00 0.00 57.88 58.21 1xy0 h LEU 105 Cb 0.62 -0.25 -0.02 0.00 0.37 0.00 0.00 40.66 41.38 1xy0 h LEU 105 CO 0.02 1.24 0.10 -0.07 -0.34 0.00 0.00 178.44 179.40 1xy0 h LEU 106 N 0.59 0.59 0.05 2.25 3.38 -0.69 -1.87 115.31 119.62 1xy0 h LEU 106 Ca 0.01 -0.22 0.01 0.00 0.09 0.00 0.00 57.88 57.77 1xy0 h LEU 106 Cb 1.15 -0.16 -0.01 0.00 0.09 0.00 0.00 40.66 41.73 1xy0 h LEU 106 CO 0.12 0.66 -0.09 0.58 0.09 0.00 0.00 178.44 179.80 1xy0 h VAL 107 N 0.49 0.78 -0.52 1.22 2.07 -1.39 -1.16 116.25 117.73 1xy0 h VAL 107 Ca 0.12 0.00 0.01 0.00 0.82 0.00 0.00 66.70 67.66 1xy0 h VAL 107 Cb 0.30 0.78 -0.03 0.00 -1.52 0.00 0.00 31.29 30.81 1xy0 h VAL 107 CO -0.00 0.00 0.33 0.74 0.02 0.00 0.00 177.57 178.66 1xy0 h THR 108 N -0.18 1.10 -0.22 2.57 2.02 -1.35 -1.35 112.91 115.49 1xy0 h THR 108 Ca 0.02 -0.23 -0.01 0.00 0.77 0.00 0.00 66.41 66.96 1xy0 h THR 108 Cb 0.20 0.37 -0.01 0.00 -1.74 0.00 0.00 68.15 66.97 1xy0 h THR 108 CO -0.06 0.12 0.09 -0.07 0.37 0.00 0.00 175.52 175.98 1xy0 h LEU 109 N 0.67 0.29 -0.60 2.58 3.38 -1.21 -1.94 115.31 118.48 1xy0 h LEU 109 Ca 0.20 -0.15 0.10 0.00 0.09 0.00 0.00 57.88 58.12 1xy0 h LEU 109 Cb -0.03 -0.08 -0.08 0.00 0.09 0.00 0.00 40.66 40.57 1xy0 h LEU 109 CO -0.07 0.36 0.19 0.00 0.09 0.00 0.00 178.44 179.01 1xy0 h ALA 110 N 0.95 0.75 0.00 1.53 0.00 -1.01 0.37 119.26 121.84 1xy0 h ALA 110 Ca 0.07 0.10 -0.01 0.00 0.00 0.00 0.00 54.91 55.08 1xy0 h ALA 110 Cb 0.15 0.10 -0.00 0.00 0.00 0.00 0.00 17.79 18.04 1xy0 h ALA 110 CO -0.01 -0.24 -0.03 0.00 0.00 0.00 0.00 179.25 178.98 1xy0 h ALA 111 N 1.44 1.02 0.00 0.00 0.00 -0.98 -3.26 119.26 117.47 1xy0 h ALA 111 Ca 0.31 -0.02 -0.04 0.00 0.00 0.00 0.00 54.91 55.15 1xy0 h ALA 111 Cb 0.41 -0.00 -0.01 0.00 0.00 0.00 0.00 17.79 18.19 1xy0 h ALA 111 CO -0.34 0.03 -1.51 0.72 0.00 0.00 0.00 179.25 178.15 1xy0 n HIS 112 N -3.14 0.00 -2.94 0.00 -0.00 -0.10 -4.80 115.22 104.23 1xy0 n HIS 112 Ca -0.00 0.00 -0.28 0.00 -0.00 0.00 0.00 57.72 57.44 1xy0 n HIS 112 Cb 0.28 -0.29 -0.04 0.00 -0.00 0.00 0.00 29.99 29.94 1xy0 n HIS 112 CO 0.00 0.00 0.00 1.28 -0.00 0.00 0.00 176.34 177.62 1xy0 n LEU 113 N -1.98 4.58 -0.25 2.41 4.77 0.11 -4.93 117.00 121.72 1xy0 n LEU 113 Ca -0.05 -5.67 0.04 0.00 -0.03 0.00 0.00 56.01 50.29 1xy0 n LEU 113 Cb 0.40 -0.59 0.16 0.00 -2.33 0.00 0.00 43.42 41.07 1xy0 n LEU 113 CO 0.21 2.34 1.03 1.55 -1.33 0.00 0.00 177.39 181.19 1xy0 h PRO 114 N 3.07 0.47 -0.36 3.23 0.13 -1.81 0.13 132.00 136.86 1xy0 h PRO 114 Ca 0.15 -0.03 -0.11 0.00 -0.87 0.00 0.00 66.00 65.14 1xy0 h PRO 114 Cb 0.50 -0.11 -0.01 0.00 0.13 0.00 0.00 31.00 31.51 1xy0 h PRO 114 CO 0.83 0.31 -0.19 0.00 -0.23 0.00 0.00 178.00 178.73 1xy0 h ALA 115 N 1.50 0.51 0.00 -0.56 0.00 -1.93 -3.26 119.26 115.52 1xy0 h ALA 115 Ca 0.38 -0.36 -0.03 0.00 0.00 0.00 0.00 54.91 54.91 1xy0 h ALA 115 Cb 0.52 -0.12 -0.00 0.00 0.00 0.00 0.00 17.79 18.19 1xy0 h ALA 115 CO -0.35 0.46 -0.61 1.05 0.00 0.00 0.00 179.25 179.79 1xy0 h GLU 116 N 0.56 0.00 -3.63 0.00 9.09 -1.85 -3.41 114.58 115.34 1xy0 h GLU 116 Ca 0.08 0.00 -0.60 0.00 0.05 0.00 0.00 59.36 58.89 1xy0 h GLU 116 Cb 0.74 0.00 0.01 0.00 -1.65 0.00 0.00 28.75 27.85 1xy0 h GLU 116 CO 0.06 0.07 3.06 0.34 0.05 0.00 0.00 179.01 182.59 1xy0 n PHE 117 N -2.91 2.30 -2.36 2.06 7.35 0.41 -4.71 117.46 119.60 1xy0 n PHE 117 Ca 0.01 -2.52 -0.27 0.00 -0.76 0.00 0.00 57.45 53.91 1xy0 n PHE 117 Cb 0.59 -2.14 0.03 0.00 0.35 0.00 0.00 39.48 38.31 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 3.28 3.73 0.26 -2.13 -4.23 -1.26 -4.79 115.64 110.50 1xy0 s THR 118 Ca 0.54 0.06 -0.02 0.00 -1.18 0.00 0.00 61.69 61.09 1xy0 s THR 118 Cb 0.14 -3.48 0.26 0.00 1.34 0.00 0.00 72.50 70.76 1xy0 s THR 118 CO -0.03 -0.51 1.68 -0.65 -0.54 0.00 0.00 174.62 174.57 1xy0 h PRO 119 N -0.19 0.28 -0.44 3.99 0.11 -1.99 0.44 132.00 134.20 1xy0 h PRO 119 Ca -0.45 -0.02 -0.10 0.00 0.11 0.00 0.00 66.00 65.54 1xy0 h PRO 119 Cb 1.25 -0.06 -0.01 0.00 0.11 0.00 0.00 31.00 32.29 1xy0 h PRO 119 CO 0.61 0.18 -0.11 0.00 -0.21 0.00 0.00 178.00 178.47 1xy0 h ALA 120 N 1.67 0.60 -0.37 -0.75 0.00 -1.95 -2.18 119.26 116.28 1xy0 h ALA 120 Ca 0.47 -0.33 -0.11 0.00 0.00 0.00 0.00 54.91 54.94 1xy0 h ALA 120 Cb 0.86 -0.15 -0.01 0.00 0.00 0.00 0.00 17.79 18.49 1xy0 h ALA 120 CO -0.55 0.49 -0.21 0.28 0.00 0.00 0.00 179.25 179.26 1xy0 h VAL 121 N 0.67 1.28 -0.25 0.00 2.07 -1.51 -2.22 116.25 116.30 1xy0 h VAL 121 Ca 0.11 -1.35 0.04 0.00 0.82 0.00 0.00 66.70 66.32 1xy0 h VAL 121 Cb 0.65 1.35 -0.04 0.00 -1.52 0.00 0.00 31.29 31.73 1xy0 h VAL 121 CO 0.04 0.45 -0.02 -0.74 0.02 0.00 0.00 177.57 177.32 1xy0 h HIS 122 N 0.60 -0.06 -0.29 1.57 6.17 -0.11 0.10 115.15 123.13 1xy0 h HIS 122 Ca 0.08 0.02 0.00 0.00 0.71 0.00 0.00 60.37 61.18 1xy0 h HIS 122 Cb 0.77 0.06 -0.01 0.00 2.52 0.00 0.00 27.41 30.75 1xy0 h HIS 122 CO 0.06 -0.07 0.18 0.00 0.71 0.00 0.00 177.93 178.82 1xy0 h ALA 123 N 1.23 0.37 -0.34 5.26 0.00 -1.34 -1.35 119.26 123.09 1xy0 h ALA 123 Ca 0.12 -0.04 -0.03 0.00 0.00 0.00 0.00 54.91 54.96 1xy0 h ALA 123 Cb 0.16 -0.12 -0.01 0.00 0.00 0.00 0.00 17.79 17.82 1xy0 h ALA 123 CO -0.22 -0.14 0.10 0.77 0.00 0.00 0.00 179.25 179.76 1xy0 h SER 124 N 0.38 0.50 -0.49 0.00 0.02 -1.06 -1.75 113.55 111.14 1xy0 h SER 124 Ca 0.11 -0.21 -0.03 0.00 -0.84 0.00 0.00 61.79 60.81 1xy0 h SER 124 Cb -0.01 -0.13 -0.03 0.00 0.14 0.00 0.00 62.40 62.37 1xy0 h SER 124 CO -0.02 0.58 0.19 -0.07 -1.14 0.00 0.00 176.83 176.37 1xy0 h LEU 125 N 0.40 0.72 -0.06 5.07 3.38 -0.90 -1.16 115.31 122.75 1xy0 h LEU 125 Ca 0.11 -0.10 -0.02 0.00 0.09 0.00 0.00 57.88 57.96 1xy0 h LEU 125 Cb 0.26 -0.19 -0.00 0.00 0.09 0.00 0.00 40.66 40.83 1xy0 h LEU 125 CO -0.00 0.67 -0.05 -0.78 0.09 0.00 0.00 178.44 178.36 1xy0 h ASP 126 N 0.78 0.16 -0.81 -0.43 3.58 -1.07 -1.02 116.42 117.60 1xy0 h ASP 126 Ca 0.18 -0.47 0.02 0.00 0.42 0.00 0.00 57.03 57.19 1xy0 h ASP 126 Cb 0.19 -0.04 -0.04 0.00 1.72 0.00 0.00 39.33 41.15 1xy0 h ASP 126 CO -0.01 0.59 0.54 0.11 -2.88 0.00 0.00 179.24 177.58 1xy0 h LYS 127 N -0.28 1.02 0.22 0.28 1.57 -1.19 -1.23 116.57 116.96 1xy0 h LYS 127 Ca 0.01 -0.06 -0.01 0.00 -1.87 0.00 0.00 60.65 58.72 1xy0 h LYS 127 Cb 0.54 -0.23 0.00 0.00 0.08 0.00 0.00 32.23 32.63 1xy0 h LYS 127 CO 0.01 0.67 -0.11 0.35 -0.57 0.00 0.00 179.45 179.81 1xy0 h PHE 128 N 1.05 -0.28 -0.11 -1.35 3.57 -1.04 -2.43 116.94 116.35 1xy0 h PHE 128 Ca 0.31 -0.01 -0.01 0.00 3.53 0.00 0.00 57.97 61.79 1xy0 h PHE 128 Cb -0.04 0.09 -0.01 0.00 2.79 0.00 0.00 35.95 38.79 1xy0 h PHE 128 CO -0.00 -0.01 0.00 -0.07 -2.23 0.00 0.00 178.31 176.01 1xy0 h LEU 129 N -0.53 0.13 -0.68 0.59 3.38 -0.93 -1.68 115.31 115.59 1xy0 h LEU 129 Ca -0.03 -0.01 -0.12 0.00 0.09 0.00 0.00 57.88 57.81 1xy0 h LEU 129 Cb 0.40 -0.03 -0.01 0.00 0.09 0.00 0.00 40.66 41.10 1xy0 h LEU 129 CO 0.05 0.16 -0.27 0.00 0.09 0.00 0.00 178.44 178.47 1xy0 h ALA 130 N 1.86 0.86 -0.15 1.53 0.00 -1.03 -2.08 119.26 120.25 1xy0 h ALA 130 Ca 0.04 -0.39 -0.05 0.00 0.00 0.00 0.00 54.91 54.51 1xy0 h ALA 130 Cb 0.10 -0.14 -0.00 0.00 0.00 0.00 0.00 17.79 17.75 1xy0 h ALA 130 CO 0.00 0.63 -0.10 0.77 0.00 0.00 0.00 179.25 180.55 1xy0 h SER 131 N 0.62 0.35 -0.50 0.00 0.02 -0.90 -1.19 113.55 111.95 1xy0 h SER 131 Ca 0.08 -0.44 0.04 0.00 -0.84 0.00 0.00 61.79 60.62 1xy0 h SER 131 Cb 0.78 -0.10 -0.04 0.00 0.14 0.00 0.00 62.40 63.19 1xy0 h SER 131 CO 0.06 0.72 0.27 0.58 -1.14 0.00 0.00 176.83 177.32 1xy0 h VAL 132 N -0.02 0.99 -0.61 2.27 2.07 -1.31 -1.40 116.25 118.24 1xy0 h VAL 132 Ca 0.03 -0.18 -0.01 0.00 0.82 0.00 0.00 66.70 67.36 1xy0 h VAL 132 Cb 0.60 0.41 -0.03 0.00 -1.52 0.00 0.00 31.29 30.76 1xy0 h VAL 132 CO 0.03 0.10 0.33 0.28 0.02 0.00 0.00 177.57 178.33 1xy0 h SER 133 N 0.53 0.75 -0.53 0.57 0.02 -1.33 -1.49 113.55 112.07 1xy0 h SER 133 Ca 0.22 -0.09 -0.05 0.00 -0.84 0.00 0.00 61.79 61.02 1xy0 h SER 133 Cb 0.10 -0.19 -0.03 0.00 0.14 0.00 0.00 62.40 62.42 1xy0 h SER 133 CO -0.14 0.63 0.16 0.74 -1.14 0.00 0.00 176.83 177.08 1xy0 h THR 134 N 0.82 1.23 0.09 -2.27 2.02 -0.87 -2.71 112.91 111.22 1xy0 h THR 134 Ca 0.21 -0.81 -0.00 0.00 0.77 0.00 0.00 66.41 66.57 1xy0 h THR 134 Cb 0.04 0.62 0.00 0.00 -1.74 0.00 0.00 68.15 67.07 1xy0 h THR 134 CO -0.03 0.31 -0.04 0.58 0.37 0.00 0.00 175.52 176.70 1xy0 h VAL 135 N 0.86 1.13 0.00 3.16 2.07 -0.91 -2.22 116.25 120.33 1xy0 h VAL 135 Ca 0.19 -0.86 0.00 0.00 0.82 0.00 0.00 66.70 66.85 1xy0 h VAL 135 Cb 0.28 1.68 0.00 0.00 -1.52 0.00 0.00 31.29 31.73 1xy0 h VAL 135 CO -0.00 0.21 0.00 -0.07 0.02 0.00 0.00 177.57 177.72 1xy0 h LEU 136 N -0.51 0.00 -1.56 2.57 3.38 -1.17 -1.88 115.31 116.14 1xy0 h LEU 136 Ca -0.01 0.00 0.00 0.00 0.09 0.00 0.00 57.88 57.96 1xy0 h LEU 136 Cb 0.43 0.00 0.00 0.00 0.09 0.00 0.00 40.66 41.18 1xy0 h LEU 136 CO 0.02 0.00 0.00 0.41 0.09 0.00 0.00 178.44 178.96 1xy0 n THR 137 N -2.37 0.17 0.22 0.22 -1.04 -1.03 -4.46 114.28 105.99 1xy0 n THR 137 Ca -0.01 -0.59 0.06 0.00 -2.04 0.00 0.00 64.05 61.47 1xy0 n THR 137 Cb 0.10 1.04 0.49 0.00 -1.82 0.00 0.00 70.33 70.13 1xy0 n THR 137 CO 0.00 0.00 0.00 0.77 -0.64 0.00 0.00 175.07 175.20 1xy0 h SER 138 N 1.37 0.00 -0.54 8.00 4.64 -0.69 -3.16 113.55 123.16 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 0.35 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 62.44 1xy0 h SER 138 CO 0.00 0.24 0.00 0.29 -0.87 0.00 0.00 176.83 176.49 1xy0 n LYS 139 N -4.10 4.00 0.08 4.77 5.02 -1.26 -4.60 118.16 122.06 1xy0 n LYS 139 Ca -0.02 -2.94 0.01 0.00 -2.02 0.00 0.00 58.31 53.34 1xy0 n LYS 139 Cb 0.31 -1.99 0.35 0.00 -0.02 0.00 0.00 35.03 33.67 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 3.55 0.34 0.00 2.13 0.99 -1.87 -3.46 116.97 118.65 1xy0 h TYR 140 Ca 0.00 -0.04 0.00 0.00 2.00 0.00 0.00 58.73 60.69 1xy0 h TYR 140 Cb 1.61 -0.10 0.00 0.00 1.00 0.00 0.00 36.73 39.25 1xy0 h TYR 140 CO 0.82 0.43 0.00 2.89 -0.00 0.00 0.00 178.16 182.30