USER MOD reduce.3.24.130724 H: found=0, std=0, add=369, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 364 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 51 HIS : no HE2:sc= -0.0825 K(o=-0.17,f=-2.5) USER MOD Set 1.2: A 53 HIS : no HD1:sc= -0.0908 K(o=-0.17,f=-0.89) USER MOD Set 2.1: A 1 PHE N :NH3+ 145:sc= 1.12 (180deg=0.286) USER MOD Set 2.2: A 4 ASN :FLIP amide:sc= -0.186 F(o=-0.24,f=0.94) USER MOD Single : A 2 GLN : amide:sc= 0 X(o=0,f=-0.0019) USER MOD Single : A 13 HIS : no HD1:sc=-0.000536 X(o=-0.00054,f=0) USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 21 ASN : amide:sc= 0 X(o=0,f=-0.089) USER MOD Single : A 22 THR OG1 : rot -160:sc= 0 USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 25 ASN : amide:sc= -1.11 K(o=-1.1,f=-5.9!) USER MOD Single : A 28 MET CE :methyl -159:sc=-0.00836 (180deg=-0.324) USER MOD Single : A 30 THR OG1 : rot 180:sc= 0 USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 HIS : no HD1:sc= -0.282 X(o=-0.28,f=-0.12) USER MOD Single : A 37 ASN : amide:sc= -0.471 K(o=-0.47,f=-2.3!) USER MOD Single : A 42 GLN : amide:sc= -0.853 X(o=-0.85,f=-0.92) USER MOD Single : A 44 HIS : no HD1:sc= -0.336 X(o=-0.34,f=-0.64) USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 -14.776 6.082 4.633 1.00 0.00 N ATOM 2 CA PHE A 1 -13.581 5.268 4.365 1.00 0.00 C ATOM 3 C PHE A 1 -12.845 5.968 3.241 1.00 0.00 C ATOM 4 O PHE A 1 -13.281 5.859 2.105 1.00 0.00 O ATOM 5 CB PHE A 1 -13.953 3.824 4.034 1.00 0.00 C ATOM 6 CG PHE A 1 -15.368 3.422 4.368 1.00 0.00 C ATOM 7 CD1 PHE A 1 -15.730 3.194 5.712 1.00 0.00 C ATOM 8 CD2 PHE A 1 -16.333 3.388 3.345 1.00 0.00 C ATOM 9 CE1 PHE A 1 -17.075 2.939 6.031 1.00 0.00 C ATOM 10 CE2 PHE A 1 -17.673 3.118 3.673 1.00 0.00 C ATOM 11 CZ PHE A 1 -18.046 2.886 5.012 1.00 0.00 C ATOM 0 H1 PHE A 1 -15.567 5.461 4.897 1.00 0.00 H new ATOM 0 H2 PHE A 1 -14.579 6.742 5.412 1.00 0.00 H new ATOM 0 H3 PHE A 1 -15.028 6.620 3.779 1.00 0.00 H new ATOM 0 HA PHE A 1 -12.937 5.189 5.241 1.00 0.00 H new ATOM 0 HB2 PHE A 1 -13.790 3.661 2.969 1.00 0.00 H new ATOM 0 HB3 PHE A 1 -13.271 3.161 4.566 1.00 0.00 H new ATOM 0 HD1 PHE A 1 -14.980 3.215 6.489 1.00 0.00 H new ATOM 0 HD2 PHE A 1 -16.048 3.567 2.319 1.00 0.00 H new ATOM 0 HE1 PHE A 1 -17.365 2.783 7.060 1.00 0.00 H new ATOM 0 HE2 PHE A 1 -18.421 3.088 2.894 1.00 0.00 H new ATOM 0 HZ PHE A 1 -19.075 2.668 5.257 1.00 0.00 H new ATOM 23 N GLN A 2 -11.862 6.817 3.570 1.00 0.00 N ATOM 24 CA GLN A 2 -11.056 7.559 2.596 1.00 0.00 C ATOM 25 C GLN A 2 -9.967 8.376 3.309 1.00 0.00 C ATOM 26 O GLN A 2 -8.789 8.067 3.203 1.00 0.00 O ATOM 27 CB GLN A 2 -11.938 8.433 1.679 1.00 0.00 C ATOM 28 CG GLN A 2 -13.244 8.943 2.332 1.00 0.00 C ATOM 29 CD GLN A 2 -13.838 10.214 1.742 1.00 0.00 C ATOM 30 OE1 GLN A 2 -13.173 11.233 1.629 1.00 0.00 O ATOM 31 NE2 GLN A 2 -15.135 10.201 1.457 1.00 0.00 N ATOM 0 H GLN A 2 -11.602 7.009 4.537 1.00 0.00 H new ATOM 0 HA GLN A 2 -10.555 6.841 1.947 1.00 0.00 H new ATOM 0 HB2 GLN A 2 -11.354 9.292 1.348 1.00 0.00 H new ATOM 0 HB3 GLN A 2 -12.193 7.858 0.789 1.00 0.00 H new ATOM 0 HG2 GLN A 2 -13.992 8.153 2.266 1.00 0.00 H new ATOM 0 HG3 GLN A 2 -13.053 9.114 3.392 1.00 0.00 H new ATOM 0 HE21 GLN A 2 -15.671 9.339 1.558 1.00 0.00 H new ATOM 0 HE22 GLN A 2 -15.595 11.053 1.137 1.00 0.00 H new ATOM 40 N GLY A 3 -10.383 9.370 4.103 1.00 0.00 N ATOM 41 CA GLY A 3 -9.532 10.298 4.880 1.00 0.00 C ATOM 42 C GLY A 3 -9.318 9.895 6.352 1.00 0.00 C ATOM 43 O GLY A 3 -8.448 10.420 7.030 1.00 0.00 O ATOM 0 H GLY A 3 -11.376 9.565 4.232 1.00 0.00 H new ATOM 0 HA2 GLY A 3 -8.560 10.372 4.393 1.00 0.00 H new ATOM 0 HA3 GLY A 3 -9.980 11.291 4.851 1.00 0.00 H new ATOM 47 N ASN A 4 -10.133 8.961 6.848 1.00 0.00 N ATOM 48 CA ASN A 4 -9.997 8.248 8.122 1.00 0.00 C ATOM 49 C ASN A 4 -8.860 7.213 8.054 1.00 0.00 C ATOM 50 O ASN A 4 -8.004 7.228 8.931 1.00 0.00 O ATOM 51 CB ASN A 4 -11.306 7.541 8.573 1.00 0.00 C ATOM 52 CG ASN A 4 -12.565 7.975 7.841 1.00 0.00 C ATOM 53 OD1 ASN A 4 -13.236 7.091 7.121 1.00 0.00 O flip ATOM 54 ND2 ASN A 4 -12.963 9.125 7.876 1.00 0.00 N flip ATOM 0 H ASN A 4 -10.963 8.662 6.335 1.00 0.00 H new ATOM 0 HA ASN A 4 -9.764 9.012 8.864 1.00 0.00 H new ATOM 0 HB2 ASN A 4 -11.182 6.466 8.442 1.00 0.00 H new ATOM 0 HB3 ASN A 4 -11.446 7.718 9.639 1.00 0.00 H new ATOM 0 HD21 ASN A 4 -12.460 9.822 8.425 1.00 0.00 H new ATOM 0 HD22 ASN A 4 -13.799 9.391 7.356 1.00 0.00 H new ATOM 61 N PRO A 5 -8.865 6.275 7.083 1.00 0.00 N ATOM 62 CA PRO A 5 -7.803 5.314 6.916 1.00 0.00 C ATOM 63 C PRO A 5 -6.530 5.996 6.378 1.00 0.00 C ATOM 64 O PRO A 5 -5.482 5.794 6.980 1.00 0.00 O ATOM 65 CB PRO A 5 -8.384 4.263 5.980 1.00 0.00 C ATOM 66 CG PRO A 5 -9.506 4.904 5.197 1.00 0.00 C ATOM 67 CD PRO A 5 -9.812 6.156 5.987 1.00 0.00 C ATOM 0 HA PRO A 5 -7.481 4.853 7.850 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -7.615 3.887 5.305 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -8.755 3.410 6.548 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -9.202 5.137 4.176 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -10.375 4.249 5.129 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -9.750 7.032 5.341 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -10.830 6.116 6.374 1.00 0.00 H new ATOM 75 N CYS A 6 -6.579 6.742 5.252 1.00 0.00 N ATOM 76 CA CYS A 6 -5.393 7.367 4.642 1.00 0.00 C ATOM 77 C CYS A 6 -5.179 8.720 5.265 1.00 0.00 C ATOM 78 O CYS A 6 -6.062 9.569 5.194 1.00 0.00 O ATOM 79 CB CYS A 6 -5.497 7.615 3.132 1.00 0.00 C ATOM 80 SG CYS A 6 -5.188 6.193 2.058 1.00 0.00 S ATOM 0 H CYS A 6 -7.444 6.925 4.743 1.00 0.00 H new ATOM 0 HA CYS A 6 -4.581 6.660 4.816 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -6.496 7.995 2.917 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -4.792 8.403 2.866 1.00 0.00 H new ATOM 85 N GLU A 7 -3.978 8.910 5.801 1.00 0.00 N ATOM 86 CA GLU A 7 -3.572 10.077 6.575 1.00 0.00 C ATOM 87 C GLU A 7 -2.059 10.069 6.825 1.00 0.00 C ATOM 88 O GLU A 7 -1.588 10.589 7.833 1.00 0.00 O ATOM 89 CB GLU A 7 -4.375 10.142 7.889 1.00 0.00 C ATOM 90 CG GLU A 7 -4.301 8.879 8.778 1.00 0.00 C ATOM 91 CD GLU A 7 -3.586 9.063 10.128 1.00 0.00 C ATOM 92 OE1 GLU A 7 -3.803 10.100 10.796 1.00 0.00 O ATOM 93 OE2 GLU A 7 -2.876 8.109 10.518 1.00 0.00 O ATOM 0 H GLU A 7 -3.229 8.225 5.703 1.00 0.00 H new ATOM 0 HA GLU A 7 -3.793 10.978 6.003 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -4.021 10.994 8.469 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -5.420 10.334 7.646 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -5.316 8.529 8.968 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -3.792 8.092 8.221 1.00 0.00 H new ATOM 100 N CYS A 8 -1.281 9.480 5.909 1.00 0.00 N ATOM 101 CA CYS A 8 0.165 9.406 6.060 1.00 0.00 C ATOM 102 C CYS A 8 0.869 10.352 5.083 1.00 0.00 C ATOM 103 O CYS A 8 0.253 10.813 4.116 1.00 0.00 O ATOM 104 CB CYS A 8 0.621 7.959 5.912 1.00 0.00 C ATOM 105 SG CYS A 8 1.397 7.282 7.390 1.00 0.00 S ATOM 0 H CYS A 8 -1.636 9.049 5.056 1.00 0.00 H new ATOM 0 HA CYS A 8 0.444 9.740 7.059 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -0.239 7.343 5.651 1.00 0.00 H new ATOM 0 HB3 CYS A 8 1.324 7.893 5.082 1.00 0.00 H new ATOM 110 N PRO A 9 2.169 10.626 5.308 1.00 0.00 N ATOM 111 CA PRO A 9 2.942 11.476 4.430 1.00 0.00 C ATOM 112 C PRO A 9 3.214 10.742 3.105 1.00 0.00 C ATOM 113 O PRO A 9 3.013 9.536 2.955 1.00 0.00 O ATOM 114 CB PRO A 9 4.231 11.794 5.204 1.00 0.00 C ATOM 115 CG PRO A 9 4.373 10.718 6.283 1.00 0.00 C ATOM 116 CD PRO A 9 3.017 10.023 6.330 1.00 0.00 C ATOM 0 HA PRO A 9 2.425 12.398 4.162 1.00 0.00 H new ATOM 0 HB2 PRO A 9 5.094 11.790 4.538 1.00 0.00 H new ATOM 0 HB3 PRO A 9 4.179 12.786 5.652 1.00 0.00 H new ATOM 0 HG2 PRO A 9 5.168 10.015 6.036 1.00 0.00 H new ATOM 0 HG3 PRO A 9 4.624 11.158 7.248 1.00 0.00 H new ATOM 0 HD2 PRO A 9 3.130 8.954 6.150 1.00 0.00 H new ATOM 0 HD3 PRO A 9 2.565 10.135 7.316 1.00 0.00 H new ATOM 124 N ARG A 10 3.797 11.490 2.154 1.00 0.00 N ATOM 125 CA ARG A 10 4.311 10.978 0.880 1.00 0.00 C ATOM 126 C ARG A 10 5.667 10.298 1.087 1.00 0.00 C ATOM 127 O ARG A 10 6.620 10.564 0.366 1.00 0.00 O ATOM 128 CB ARG A 10 4.399 12.156 -0.112 1.00 0.00 C ATOM 129 CG ARG A 10 3.049 12.429 -0.771 1.00 0.00 C ATOM 130 CD ARG A 10 3.118 13.765 -1.521 1.00 0.00 C ATOM 131 NE ARG A 10 2.217 13.786 -2.683 1.00 0.00 N ATOM 132 CZ ARG A 10 0.877 13.741 -2.658 1.00 0.00 C ATOM 133 NH1 ARG A 10 0.221 13.732 -1.498 1.00 0.00 N ATOM 134 NH2 ARG A 10 0.200 13.691 -3.805 1.00 0.00 N ATOM 0 H ARG A 10 3.926 12.497 2.257 1.00 0.00 H new ATOM 0 HA ARG A 10 3.641 10.221 0.471 1.00 0.00 H new ATOM 0 HB2 ARG A 10 4.738 13.050 0.411 1.00 0.00 H new ATOM 0 HB3 ARG A 10 5.142 11.934 -0.878 1.00 0.00 H new ATOM 0 HG2 ARG A 10 2.797 11.623 -1.461 1.00 0.00 H new ATOM 0 HG3 ARG A 10 2.262 12.461 -0.017 1.00 0.00 H new ATOM 0 HD2 ARG A 10 2.855 14.577 -0.843 1.00 0.00 H new ATOM 0 HD3 ARG A 10 4.141 13.944 -1.851 1.00 0.00 H new ATOM 0 HE ARG A 10 2.656 13.840 -3.602 1.00 0.00 H new ATOM 0 HH11 ARG A 10 0.738 13.759 -0.619 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -0.798 13.698 -1.489 1.00 0.00 H new ATOM 0 HH21 ARG A 10 0.701 13.687 -4.693 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -0.819 13.657 -3.794 1.00 0.00 H new ATOM 148 N ALA A 11 5.775 9.451 2.108 1.00 0.00 N ATOM 149 CA ALA A 11 6.908 8.599 2.306 1.00 0.00 C ATOM 150 C ALA A 11 6.969 7.591 1.167 1.00 0.00 C ATOM 151 O ALA A 11 5.995 6.883 0.946 1.00 0.00 O ATOM 152 CB ALA A 11 6.829 7.963 3.699 1.00 0.00 C ATOM 0 H ALA A 11 5.056 9.348 2.824 1.00 0.00 H new ATOM 0 HA ALA A 11 7.842 9.160 2.281 1.00 0.00 H new ATOM 0 HB1 ALA A 11 7.691 7.314 3.852 1.00 0.00 H new ATOM 0 HB2 ALA A 11 6.826 8.746 4.457 1.00 0.00 H new ATOM 0 HB3 ALA A 11 5.914 7.376 3.780 1.00 0.00 H new ATOM 158 N LEU A 12 8.085 7.526 0.444 1.00 0.00 N ATOM 159 CA LEU A 12 8.331 6.576 -0.638 1.00 0.00 C ATOM 160 C LEU A 12 8.795 5.243 -0.055 1.00 0.00 C ATOM 161 O LEU A 12 9.790 4.653 -0.468 1.00 0.00 O ATOM 162 CB LEU A 12 9.359 7.196 -1.588 1.00 0.00 C ATOM 163 CG LEU A 12 8.795 8.077 -2.714 1.00 0.00 C ATOM 164 CD1 LEU A 12 8.450 7.304 -4.005 1.00 0.00 C ATOM 165 CD2 LEU A 12 7.596 8.946 -2.327 1.00 0.00 C ATOM 0 H LEU A 12 8.871 8.156 0.602 1.00 0.00 H new ATOM 0 HA LEU A 12 7.422 6.370 -1.203 1.00 0.00 H new ATOM 0 HB2 LEU A 12 10.053 7.795 -0.999 1.00 0.00 H new ATOM 0 HB3 LEU A 12 9.938 6.391 -2.040 1.00 0.00 H new ATOM 0 HG LEU A 12 9.636 8.742 -2.910 1.00 0.00 H new ATOM 0 HD11 LEU A 12 8.058 7.996 -4.750 1.00 0.00 H new ATOM 0 HD12 LEU A 12 9.348 6.824 -4.393 1.00 0.00 H new ATOM 0 HD13 LEU A 12 7.699 6.545 -3.785 1.00 0.00 H new ATOM 0 HD21 LEU A 12 7.275 9.528 -3.191 1.00 0.00 H new ATOM 0 HD22 LEU A 12 6.777 8.308 -1.994 1.00 0.00 H new ATOM 0 HD23 LEU A 12 7.881 9.621 -1.520 1.00 0.00 H new ATOM 177 N HIS A 13 8.050 4.754 0.926 1.00 0.00 N ATOM 178 CA HIS A 13 8.272 3.462 1.536 1.00 0.00 C ATOM 179 C HIS A 13 7.664 2.411 0.615 1.00 0.00 C ATOM 180 O HIS A 13 6.766 1.708 1.039 1.00 0.00 O ATOM 181 CB HIS A 13 7.662 3.456 2.950 1.00 0.00 C ATOM 182 CG HIS A 13 8.517 4.105 4.006 1.00 0.00 C ATOM 183 ND1 HIS A 13 8.549 3.728 5.331 1.00 0.00 N ATOM 184 CD2 HIS A 13 9.467 5.077 3.822 1.00 0.00 C ATOM 185 CE1 HIS A 13 9.494 4.475 5.930 1.00 0.00 C ATOM 186 NE2 HIS A 13 10.068 5.323 5.060 1.00 0.00 N ATOM 0 H HIS A 13 7.259 5.260 1.325 1.00 0.00 H new ATOM 0 HA HIS A 13 9.332 3.238 1.657 1.00 0.00 H new ATOM 0 HB2 HIS A 13 6.699 3.965 2.918 1.00 0.00 H new ATOM 0 HB3 HIS A 13 7.467 2.424 3.243 1.00 0.00 H new ATOM 0 HD2 HIS A 13 9.707 5.565 2.889 1.00 0.00 H new ATOM 0 HE1 HIS A 13 9.757 4.402 6.975 1.00 0.00 H new ATOM 0 HE2 HIS A 13 10.796 6.008 5.262 1.00 0.00 H new ATOM 194 N ARG A 14 8.092 2.304 -0.645 1.00 0.00 N ATOM 195 CA ARG A 14 7.544 1.340 -1.601 1.00 0.00 C ATOM 196 C ARG A 14 7.458 -0.062 -0.991 1.00 0.00 C ATOM 197 O ARG A 14 8.454 -0.590 -0.510 1.00 0.00 O ATOM 198 CB ARG A 14 8.402 1.319 -2.865 1.00 0.00 C ATOM 199 CG ARG A 14 8.245 2.583 -3.720 1.00 0.00 C ATOM 200 CD ARG A 14 6.919 2.640 -4.474 1.00 0.00 C ATOM 201 NE ARG A 14 6.843 1.621 -5.527 1.00 0.00 N ATOM 202 CZ ARG A 14 6.052 1.650 -6.614 1.00 0.00 C ATOM 203 NH1 ARG A 14 5.195 2.658 -6.791 1.00 0.00 N ATOM 204 NH2 ARG A 14 6.092 0.670 -7.519 1.00 0.00 N ATOM 0 H ARG A 14 8.833 2.888 -1.033 1.00 0.00 H new ATOM 0 HA ARG A 14 6.532 1.652 -1.859 1.00 0.00 H new ATOM 0 HB2 ARG A 14 9.449 1.205 -2.584 1.00 0.00 H new ATOM 0 HB3 ARG A 14 8.136 0.448 -3.463 1.00 0.00 H new ATOM 0 HG2 ARG A 14 8.328 3.460 -3.078 1.00 0.00 H new ATOM 0 HG3 ARG A 14 9.065 2.633 -4.436 1.00 0.00 H new ATOM 0 HD2 ARG A 14 6.097 2.499 -3.773 1.00 0.00 H new ATOM 0 HD3 ARG A 14 6.795 3.629 -4.916 1.00 0.00 H new ATOM 0 HE ARG A 14 7.451 0.809 -5.424 1.00 0.00 H new ATOM 0 HH11 ARG A 14 5.140 3.407 -6.101 1.00 0.00 H new ATOM 0 HH12 ARG A 14 4.596 2.679 -7.616 1.00 0.00 H new ATOM 0 HH21 ARG A 14 6.729 -0.116 -7.392 1.00 0.00 H new ATOM 0 HH22 ARG A 14 5.485 0.707 -8.338 1.00 0.00 H new ATOM 218 N VAL A 15 6.256 -0.645 -0.975 1.00 0.00 N ATOM 219 CA VAL A 15 5.968 -1.944 -0.353 1.00 0.00 C ATOM 220 C VAL A 15 5.135 -2.811 -1.264 1.00 0.00 C ATOM 221 O VAL A 15 4.694 -2.320 -2.290 1.00 0.00 O ATOM 222 CB VAL A 15 5.181 -1.844 0.947 1.00 0.00 C ATOM 223 CG1 VAL A 15 5.920 -0.988 1.930 1.00 0.00 C ATOM 224 CG2 VAL A 15 3.756 -1.312 0.764 1.00 0.00 C ATOM 0 H VAL A 15 5.435 -0.218 -1.404 1.00 0.00 H new ATOM 0 HA VAL A 15 6.953 -2.368 -0.157 1.00 0.00 H new ATOM 0 HB VAL A 15 5.086 -2.862 1.325 1.00 0.00 H new ATOM 0 HG11 VAL A 15 5.349 -0.922 2.856 1.00 0.00 H new ATOM 0 HG12 VAL A 15 6.896 -1.429 2.135 1.00 0.00 H new ATOM 0 HG13 VAL A 15 6.053 0.011 1.515 1.00 0.00 H new ATOM 0 HG21 VAL A 15 3.257 -1.268 1.732 1.00 0.00 H new ATOM 0 HG22 VAL A 15 3.794 -0.313 0.330 1.00 0.00 H new ATOM 0 HG23 VAL A 15 3.202 -1.976 0.100 1.00 0.00 H new ATOM 234 N CYS A 16 4.817 -4.039 -0.864 1.00 0.00 N ATOM 235 CA CYS A 16 4.047 -4.952 -1.676 1.00 0.00 C ATOM 236 C CYS A 16 2.914 -5.498 -0.837 1.00 0.00 C ATOM 237 O CYS A 16 3.088 -5.718 0.360 1.00 0.00 O ATOM 238 CB CYS A 16 4.997 -6.002 -2.253 1.00 0.00 C ATOM 239 SG CYS A 16 4.359 -7.618 -2.709 1.00 0.00 S ATOM 0 H CYS A 16 5.092 -4.423 0.040 1.00 0.00 H new ATOM 0 HA CYS A 16 3.577 -4.470 -2.534 1.00 0.00 H new ATOM 0 HB2 CYS A 16 5.459 -5.571 -3.141 1.00 0.00 H new ATOM 0 HB3 CYS A 16 5.792 -6.159 -1.524 1.00 0.00 H new ATOM 244 N GLY A 17 1.766 -5.705 -1.485 1.00 0.00 N ATOM 245 CA GLY A 17 0.622 -6.353 -0.884 1.00 0.00 C ATOM 246 C GLY A 17 0.649 -7.840 -1.199 1.00 0.00 C ATOM 247 O GLY A 17 1.418 -8.305 -2.036 1.00 0.00 O ATOM 0 H GLY A 17 1.613 -5.420 -2.452 1.00 0.00 H new ATOM 0 HA2 GLY A 17 0.631 -6.200 0.195 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -0.299 -5.909 -1.261 1.00 0.00 H new ATOM 251 N SER A 18 -0.245 -8.586 -0.553 1.00 0.00 N ATOM 252 CA SER A 18 -0.453 -10.025 -0.784 1.00 0.00 C ATOM 253 C SER A 18 -0.704 -10.398 -2.249 1.00 0.00 C ATOM 254 O SER A 18 -0.401 -11.509 -2.676 1.00 0.00 O ATOM 255 CB SER A 18 -1.553 -10.518 0.178 1.00 0.00 C ATOM 256 OG SER A 18 -2.770 -10.956 -0.387 1.00 0.00 O ATOM 0 H SER A 18 -0.862 -8.203 0.163 1.00 0.00 H new ATOM 0 HA SER A 18 0.477 -10.549 -0.562 1.00 0.00 H new ATOM 0 HB2 SER A 18 -1.142 -11.339 0.766 1.00 0.00 H new ATOM 0 HB3 SER A 18 -1.778 -9.709 0.873 1.00 0.00 H new ATOM 0 HG SER A 18 -3.378 -11.242 0.327 1.00 0.00 H new ATOM 262 N ASP A 19 -1.201 -9.428 -3.015 1.00 0.00 N ATOM 263 CA ASP A 19 -1.456 -9.502 -4.448 1.00 0.00 C ATOM 264 C ASP A 19 -0.196 -9.197 -5.290 1.00 0.00 C ATOM 265 O ASP A 19 -0.276 -9.182 -6.518 1.00 0.00 O ATOM 266 CB ASP A 19 -2.628 -8.543 -4.753 1.00 0.00 C ATOM 267 CG ASP A 19 -3.994 -9.174 -4.451 1.00 0.00 C ATOM 268 OD1 ASP A 19 -4.177 -10.371 -4.764 1.00 0.00 O ATOM 269 OD2 ASP A 19 -4.840 -8.436 -3.905 1.00 0.00 O ATOM 0 H ASP A 19 -1.450 -8.518 -2.627 1.00 0.00 H new ATOM 0 HA ASP A 19 -1.727 -10.519 -4.730 1.00 0.00 H new ATOM 0 HB2 ASP A 19 -2.513 -7.634 -4.163 1.00 0.00 H new ATOM 0 HB3 ASP A 19 -2.590 -8.250 -5.802 1.00 0.00 H new ATOM 274 N GLY A 20 0.965 -8.907 -4.670 1.00 0.00 N ATOM 275 CA GLY A 20 2.164 -8.419 -5.355 1.00 0.00 C ATOM 276 C GLY A 20 2.053 -6.934 -5.710 1.00 0.00 C ATOM 277 O GLY A 20 3.033 -6.333 -6.144 1.00 0.00 O ATOM 0 H GLY A 20 1.091 -9.009 -3.663 1.00 0.00 H new ATOM 0 HA2 GLY A 20 3.035 -8.576 -4.719 1.00 0.00 H new ATOM 0 HA3 GLY A 20 2.324 -8.999 -6.264 1.00 0.00 H new ATOM 281 N ASN A 21 0.870 -6.338 -5.506 1.00 0.00 N ATOM 282 CA ASN A 21 0.555 -4.972 -5.855 1.00 0.00 C ATOM 283 C ASN A 21 1.433 -4.072 -5.007 1.00 0.00 C ATOM 284 O ASN A 21 1.276 -4.030 -3.783 1.00 0.00 O ATOM 285 CB ASN A 21 -0.950 -4.651 -5.725 1.00 0.00 C ATOM 286 CG ASN A 21 -1.482 -4.085 -7.043 1.00 0.00 C ATOM 287 OD1 ASN A 21 -0.940 -3.127 -7.578 1.00 0.00 O ATOM 288 ND2 ASN A 21 -2.521 -4.681 -7.614 1.00 0.00 N ATOM 0 H ASN A 21 0.084 -6.826 -5.075 1.00 0.00 H new ATOM 0 HA ASN A 21 0.767 -4.800 -6.910 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -1.501 -5.553 -5.459 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -1.108 -3.932 -4.921 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -2.876 -4.341 -8.508 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -2.965 -5.479 -7.159 1.00 0.00 H new ATOM 295 N THR A 22 2.431 -3.459 -5.645 1.00 0.00 N ATOM 296 CA THR A 22 3.296 -2.533 -4.959 1.00 0.00 C ATOM 297 C THR A 22 2.445 -1.310 -4.559 1.00 0.00 C ATOM 298 O THR A 22 1.546 -0.899 -5.294 1.00 0.00 O ATOM 299 CB THR A 22 4.579 -2.195 -5.751 1.00 0.00 C ATOM 300 OG1 THR A 22 5.175 -3.368 -6.289 1.00 0.00 O ATOM 301 CG2 THR A 22 5.686 -1.510 -4.913 1.00 0.00 C ATOM 0 H THR A 22 2.650 -3.594 -6.632 1.00 0.00 H new ATOM 0 HA THR A 22 3.695 -2.991 -4.054 1.00 0.00 H new ATOM 0 HB THR A 22 4.232 -1.508 -6.523 1.00 0.00 H new ATOM 0 HG1 THR A 22 6.115 -3.190 -6.501 1.00 0.00 H new ATOM 0 HG21 THR A 22 6.550 -1.308 -5.547 1.00 0.00 H new ATOM 0 HG22 THR A 22 5.307 -0.572 -4.507 1.00 0.00 H new ATOM 0 HG23 THR A 22 5.982 -2.167 -4.095 1.00 0.00 H new ATOM 309 N TYR A 23 2.760 -0.702 -3.415 1.00 0.00 N ATOM 310 CA TYR A 23 2.151 0.500 -2.872 1.00 0.00 C ATOM 311 C TYR A 23 3.285 1.498 -2.650 1.00 0.00 C ATOM 312 O TYR A 23 4.348 1.078 -2.197 1.00 0.00 O ATOM 313 CB TYR A 23 1.396 0.149 -1.583 1.00 0.00 C ATOM 314 CG TYR A 23 0.106 -0.594 -1.826 1.00 0.00 C ATOM 315 CD1 TYR A 23 -1.007 0.113 -2.313 1.00 0.00 C ATOM 316 CD2 TYR A 23 0.020 -1.980 -1.588 1.00 0.00 C ATOM 317 CE1 TYR A 23 -2.215 -0.560 -2.557 1.00 0.00 C ATOM 318 CE2 TYR A 23 -1.200 -2.648 -1.786 1.00 0.00 C ATOM 319 CZ TYR A 23 -2.322 -1.942 -2.276 1.00 0.00 C ATOM 320 OH TYR A 23 -3.503 -2.591 -2.473 1.00 0.00 O ATOM 0 H TYR A 23 3.496 -1.064 -2.808 1.00 0.00 H new ATOM 0 HA TYR A 23 1.415 0.942 -3.544 1.00 0.00 H new ATOM 0 HB2 TYR A 23 2.041 -0.457 -0.947 1.00 0.00 H new ATOM 0 HB3 TYR A 23 1.180 1.067 -1.036 1.00 0.00 H new ATOM 0 HD1 TYR A 23 -0.933 1.174 -2.500 1.00 0.00 H new ATOM 0 HD2 TYR A 23 0.889 -2.527 -1.254 1.00 0.00 H new ATOM 0 HE1 TYR A 23 -3.061 -0.023 -2.959 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -1.281 -3.702 -1.564 1.00 0.00 H new ATOM 0 HH TYR A 23 -3.402 -3.535 -2.231 1.00 0.00 H new ATOM 330 N SER A 24 3.057 2.791 -2.952 1.00 0.00 N ATOM 331 CA SER A 24 3.934 3.937 -2.660 1.00 0.00 C ATOM 332 C SER A 24 4.476 3.902 -1.223 1.00 0.00 C ATOM 333 O SER A 24 5.611 4.310 -0.986 1.00 0.00 O ATOM 334 CB SER A 24 3.163 5.244 -2.921 1.00 0.00 C ATOM 335 OG SER A 24 4.013 6.375 -2.937 1.00 0.00 O ATOM 0 H SER A 24 2.205 3.078 -3.434 1.00 0.00 H new ATOM 0 HA SER A 24 4.799 3.881 -3.320 1.00 0.00 H new ATOM 0 HB2 SER A 24 2.641 5.171 -3.875 1.00 0.00 H new ATOM 0 HB3 SER A 24 2.403 5.375 -2.151 1.00 0.00 H new ATOM 0 HG SER A 24 3.482 7.181 -3.107 1.00 0.00 H new ATOM 341 N ASN A 25 3.680 3.362 -0.296 1.00 0.00 N ATOM 342 CA ASN A 25 3.927 3.258 1.130 1.00 0.00 C ATOM 343 C ASN A 25 2.986 2.233 1.782 1.00 0.00 C ATOM 344 O ASN A 25 1.875 2.006 1.298 1.00 0.00 O ATOM 345 CB ASN A 25 3.822 4.627 1.828 1.00 0.00 C ATOM 346 CG ASN A 25 2.757 5.595 1.319 1.00 0.00 C ATOM 347 OD1 ASN A 25 1.835 5.225 0.613 1.00 0.00 O ATOM 348 ND2 ASN A 25 2.832 6.863 1.687 1.00 0.00 N ATOM 0 H ASN A 25 2.779 2.957 -0.551 1.00 0.00 H new ATOM 0 HA ASN A 25 4.950 2.905 1.257 1.00 0.00 H new ATOM 0 HB2 ASN A 25 3.639 4.451 2.888 1.00 0.00 H new ATOM 0 HB3 ASN A 25 4.791 5.120 1.749 1.00 0.00 H new ATOM 0 HD21 ASN A 25 2.120 7.526 1.380 1.00 0.00 H new ATOM 0 HD22 ASN A 25 3.602 7.178 2.278 1.00 0.00 H new ATOM 355 N PRO A 26 3.395 1.640 2.923 1.00 0.00 N ATOM 356 CA PRO A 26 2.593 0.694 3.690 1.00 0.00 C ATOM 357 C PRO A 26 1.488 1.408 4.462 1.00 0.00 C ATOM 358 O PRO A 26 0.437 0.833 4.746 1.00 0.00 O ATOM 359 CB PRO A 26 3.569 0.014 4.649 1.00 0.00 C ATOM 360 CG PRO A 26 4.747 0.972 4.785 1.00 0.00 C ATOM 361 CD PRO A 26 4.620 1.950 3.639 1.00 0.00 C ATOM 0 HA PRO A 26 2.096 -0.025 3.039 1.00 0.00 H new ATOM 0 HB2 PRO A 26 3.102 -0.172 5.616 1.00 0.00 H new ATOM 0 HB3 PRO A 26 3.892 -0.951 4.260 1.00 0.00 H new ATOM 0 HG2 PRO A 26 4.721 1.489 5.744 1.00 0.00 H new ATOM 0 HG3 PRO A 26 5.695 0.435 4.737 1.00 0.00 H new ATOM 0 HD2 PRO A 26 4.596 2.974 4.012 1.00 0.00 H new ATOM 0 HD3 PRO A 26 5.481 1.873 2.974 1.00 0.00 H new ATOM 369 N CYS A 27 1.691 2.695 4.751 1.00 0.00 N ATOM 370 CA CYS A 27 0.689 3.506 5.407 1.00 0.00 C ATOM 371 C CYS A 27 -0.565 3.687 4.539 1.00 0.00 C ATOM 372 O CYS A 27 -1.658 3.874 5.069 1.00 0.00 O ATOM 373 CB CYS A 27 1.282 4.856 5.766 1.00 0.00 C ATOM 374 SG CYS A 27 0.677 5.419 7.365 1.00 0.00 S ATOM 0 H CYS A 27 2.554 3.193 4.534 1.00 0.00 H new ATOM 0 HA CYS A 27 0.379 2.988 6.314 1.00 0.00 H new ATOM 0 HB2 CYS A 27 2.369 4.786 5.789 1.00 0.00 H new ATOM 0 HB3 CYS A 27 1.026 5.586 4.998 1.00 0.00 H new ATOM 379 N MET A 28 -0.416 3.635 3.209 1.00 0.00 N ATOM 380 CA MET A 28 -1.543 3.592 2.278 1.00 0.00 C ATOM 381 C MET A 28 -2.212 2.222 2.224 1.00 0.00 C ATOM 382 O MET A 28 -3.426 2.175 2.050 1.00 0.00 O ATOM 383 CB MET A 28 -1.094 3.939 0.858 1.00 0.00 C ATOM 384 CG MET A 28 -1.312 5.419 0.528 1.00 0.00 C ATOM 385 SD MET A 28 -2.180 5.702 -1.034 1.00 0.00 S ATOM 386 CE MET A 28 -1.034 4.847 -2.145 1.00 0.00 C ATOM 0 H MET A 28 0.495 3.622 2.750 1.00 0.00 H new ATOM 0 HA MET A 28 -2.258 4.325 2.652 1.00 0.00 H new ATOM 0 HB2 MET A 28 -0.038 3.694 0.743 1.00 0.00 H new ATOM 0 HB3 MET A 28 -1.643 3.325 0.145 1.00 0.00 H new ATOM 0 HG2 MET A 28 -1.879 5.882 1.336 1.00 0.00 H new ATOM 0 HG3 MET A 28 -0.344 5.919 0.490 1.00 0.00 H new ATOM 0 HE1 MET A 28 -1.175 5.210 -3.163 1.00 0.00 H new ATOM 0 HE2 MET A 28 -0.009 5.041 -1.830 1.00 0.00 H new ATOM 0 HE3 MET A 28 -1.227 3.775 -2.112 1.00 0.00 H new ATOM 396 N LEU A 29 -1.447 1.130 2.334 1.00 0.00 N ATOM 397 CA LEU A 29 -1.984 -0.226 2.319 1.00 0.00 C ATOM 398 C LEU A 29 -3.021 -0.340 3.429 1.00 0.00 C ATOM 399 O LEU A 29 -4.209 -0.410 3.142 1.00 0.00 O ATOM 400 CB LEU A 29 -0.823 -1.226 2.417 1.00 0.00 C ATOM 401 CG LEU A 29 -1.084 -2.711 2.356 1.00 0.00 C ATOM 402 CD1 LEU A 29 0.044 -3.472 1.613 1.00 0.00 C ATOM 403 CD2 LEU A 29 -1.412 -3.340 3.735 1.00 0.00 C ATOM 0 H LEU A 29 -0.433 1.168 2.436 1.00 0.00 H new ATOM 0 HA LEU A 29 -2.499 -0.462 1.388 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -0.125 -0.989 1.614 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -0.307 -1.028 3.356 1.00 0.00 H new ATOM 0 HG LEU A 29 -1.991 -2.826 1.763 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -0.187 -4.537 1.594 1.00 0.00 H new ATOM 0 HD12 LEU A 29 0.123 -3.099 0.592 1.00 0.00 H new ATOM 0 HD13 LEU A 29 0.991 -3.315 2.130 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -1.588 -4.409 3.615 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -0.574 -3.184 4.414 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -2.305 -2.869 4.146 1.00 0.00 H new ATOM 415 N THR A 30 -2.598 -0.269 4.690 1.00 0.00 N ATOM 416 CA THR A 30 -3.491 -0.394 5.845 1.00 0.00 C ATOM 417 C THR A 30 -4.706 0.534 5.721 1.00 0.00 C ATOM 418 O THR A 30 -5.790 0.096 6.110 1.00 0.00 O ATOM 419 CB THR A 30 -2.762 -0.118 7.164 1.00 0.00 C ATOM 420 OG1 THR A 30 -3.541 -0.542 8.271 1.00 0.00 O ATOM 421 CG2 THR A 30 -2.428 1.366 7.257 1.00 0.00 C ATOM 0 H THR A 30 -1.621 -0.122 4.943 1.00 0.00 H new ATOM 0 HA THR A 30 -3.839 -1.427 5.855 1.00 0.00 H new ATOM 0 HB THR A 30 -1.833 -0.688 7.186 1.00 0.00 H new ATOM 0 HG1 THR A 30 -3.056 -0.358 9.102 1.00 0.00 H new ATOM 0 HG21 THR A 30 -1.909 1.564 8.195 1.00 0.00 H new ATOM 0 HG22 THR A 30 -1.787 1.648 6.421 1.00 0.00 H new ATOM 0 HG23 THR A 30 -3.348 1.949 7.221 1.00 0.00 H new ATOM 429 N CYS A 31 -4.509 1.760 5.171 1.00 0.00 N ATOM 430 CA CYS A 31 -5.550 2.715 4.901 1.00 0.00 C ATOM 431 C CYS A 31 -6.602 1.974 4.097 1.00 0.00 C ATOM 432 O CYS A 31 -7.634 1.607 4.654 1.00 0.00 O ATOM 433 CB CYS A 31 -5.068 3.973 4.134 1.00 0.00 C ATOM 434 SG CYS A 31 -6.270 4.699 2.928 1.00 0.00 S ATOM 0 H CYS A 31 -3.583 2.096 4.905 1.00 0.00 H new ATOM 0 HA CYS A 31 -5.935 3.100 5.845 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -4.807 4.740 4.863 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -4.154 3.719 3.597 1.00 0.00 H new ATOM 439 N ALA A 32 -6.273 1.678 2.840 1.00 0.00 N ATOM 440 CA ALA A 32 -7.067 0.953 1.882 1.00 0.00 C ATOM 441 C ALA A 32 -7.741 -0.235 2.530 1.00 0.00 C ATOM 442 O ALA A 32 -8.924 -0.472 2.324 1.00 0.00 O ATOM 443 CB ALA A 32 -6.233 0.506 0.678 1.00 0.00 C ATOM 0 H ALA A 32 -5.376 1.965 2.448 1.00 0.00 H new ATOM 0 HA ALA A 32 -7.837 1.633 1.518 1.00 0.00 H new ATOM 0 HB1 ALA A 32 -6.867 -0.038 -0.022 1.00 0.00 H new ATOM 0 HB2 ALA A 32 -5.812 1.381 0.182 1.00 0.00 H new ATOM 0 HB3 ALA A 32 -5.426 -0.144 1.016 1.00 0.00 H new ATOM 449 N LYS A 33 -6.946 -1.037 3.225 1.00 0.00 N ATOM 450 CA LYS A 33 -7.428 -2.169 4.005 1.00 0.00 C ATOM 451 C LYS A 33 -8.646 -1.865 4.880 1.00 0.00 C ATOM 452 O LYS A 33 -9.723 -2.417 4.647 1.00 0.00 O ATOM 453 CB LYS A 33 -6.291 -2.757 4.827 1.00 0.00 C ATOM 454 CG LYS A 33 -6.474 -4.258 4.851 1.00 0.00 C ATOM 455 CD LYS A 33 -5.373 -4.893 5.682 1.00 0.00 C ATOM 456 CE LYS A 33 -5.997 -6.050 6.461 1.00 0.00 C ATOM 457 NZ LYS A 33 -6.203 -5.736 7.894 1.00 0.00 N ATOM 0 H LYS A 33 -5.934 -0.918 3.263 1.00 0.00 H new ATOM 0 HA LYS A 33 -7.781 -2.906 3.284 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -5.327 -2.496 4.390 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -6.302 -2.354 5.840 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -7.449 -4.509 5.269 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -6.451 -4.653 3.836 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -4.567 -5.252 5.041 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -4.937 -4.163 6.364 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -6.955 -6.310 6.010 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -5.355 -6.927 6.375 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -6.628 -6.556 8.371 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -5.288 -5.514 8.336 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -6.838 -4.917 7.982 1.00 0.00 H new ATOM 471 N HIS A 34 -8.456 -1.008 5.885 1.00 0.00 N ATOM 472 CA HIS A 34 -9.521 -0.488 6.739 1.00 0.00 C ATOM 473 C HIS A 34 -10.532 0.376 5.966 1.00 0.00 C ATOM 474 O HIS A 34 -11.608 0.660 6.489 1.00 0.00 O ATOM 475 CB HIS A 34 -8.918 0.305 7.928 1.00 0.00 C ATOM 476 CG HIS A 34 -9.030 -0.330 9.305 1.00 0.00 C ATOM 477 ND1 HIS A 34 -8.332 0.070 10.429 1.00 0.00 N ATOM 478 CD2 HIS A 34 -9.872 -1.344 9.694 1.00 0.00 C ATOM 479 CE1 HIS A 34 -8.734 -0.707 11.453 1.00 0.00 C ATOM 480 NE2 HIS A 34 -9.665 -1.587 11.055 1.00 0.00 N ATOM 0 H HIS A 34 -7.534 -0.649 6.132 1.00 0.00 H new ATOM 0 HA HIS A 34 -10.072 -1.346 7.123 1.00 0.00 H new ATOM 0 HB2 HIS A 34 -7.862 0.479 7.719 1.00 0.00 H new ATOM 0 HB3 HIS A 34 -9.401 1.282 7.964 1.00 0.00 H new ATOM 0 HD2 HIS A 34 -10.573 -1.864 9.058 1.00 0.00 H new ATOM 0 HE1 HIS A 34 -8.356 -0.632 12.462 1.00 0.00 H new ATOM 0 HE2 HIS A 34 -10.128 -2.291 11.629 1.00 0.00 H new ATOM 488 N GLU A 35 -10.190 0.809 4.748 1.00 0.00 N ATOM 489 CA GLU A 35 -11.064 1.599 3.897 1.00 0.00 C ATOM 490 C GLU A 35 -12.161 0.688 3.331 1.00 0.00 C ATOM 491 O GLU A 35 -13.322 0.775 3.728 1.00 0.00 O ATOM 492 CB GLU A 35 -10.226 2.352 2.834 1.00 0.00 C ATOM 493 CG GLU A 35 -10.801 3.661 2.322 1.00 0.00 C ATOM 494 CD GLU A 35 -11.533 3.523 0.990 1.00 0.00 C ATOM 495 OE1 GLU A 35 -12.496 2.728 0.947 1.00 0.00 O ATOM 496 OE2 GLU A 35 -11.114 4.232 0.048 1.00 0.00 O ATOM 0 H GLU A 35 -9.282 0.613 4.326 1.00 0.00 H new ATOM 0 HA GLU A 35 -11.576 2.379 4.460 1.00 0.00 H new ATOM 0 HB2 GLU A 35 -9.241 2.553 3.256 1.00 0.00 H new ATOM 0 HB3 GLU A 35 -10.078 1.688 1.982 1.00 0.00 H new ATOM 0 HG2 GLU A 35 -11.489 4.062 3.066 1.00 0.00 H new ATOM 0 HG3 GLU A 35 -9.994 4.385 2.211 1.00 0.00 H new ATOM 503 N GLY A 36 -11.750 -0.244 2.474 1.00 0.00 N ATOM 504 CA GLY A 36 -12.592 -1.155 1.720 1.00 0.00 C ATOM 505 C GLY A 36 -11.747 -2.270 1.111 1.00 0.00 C ATOM 506 O GLY A 36 -11.987 -2.634 -0.037 1.00 0.00 O ATOM 0 H GLY A 36 -10.759 -0.388 2.279 1.00 0.00 H new ATOM 0 HA2 GLY A 36 -13.355 -1.581 2.372 1.00 0.00 H new ATOM 0 HA3 GLY A 36 -13.114 -0.612 0.932 1.00 0.00 H new ATOM 510 N ASN A 37 -10.752 -2.801 1.839 1.00 0.00 N ATOM 511 CA ASN A 37 -9.938 -3.914 1.351 1.00 0.00 C ATOM 512 C ASN A 37 -9.683 -4.945 2.456 1.00 0.00 C ATOM 513 O ASN A 37 -8.527 -5.217 2.755 1.00 0.00 O ATOM 514 CB ASN A 37 -8.655 -3.373 0.657 1.00 0.00 C ATOM 515 CG ASN A 37 -8.284 -4.108 -0.621 1.00 0.00 C ATOM 516 OD1 ASN A 37 -9.038 -4.912 -1.149 1.00 0.00 O ATOM 517 ND2 ASN A 37 -7.092 -3.847 -1.140 1.00 0.00 N ATOM 0 H ASN A 37 -10.495 -2.473 2.770 1.00 0.00 H new ATOM 0 HA ASN A 37 -10.485 -4.463 0.585 1.00 0.00 H new ATOM 0 HB2 ASN A 37 -8.797 -2.317 0.428 1.00 0.00 H new ATOM 0 HB3 ASN A 37 -7.821 -3.439 1.356 1.00 0.00 H new ATOM 0 HD21 ASN A 37 -6.792 -4.320 -1.993 1.00 0.00 H new ATOM 0 HD22 ASN A 37 -6.475 -3.173 -0.687 1.00 0.00 H new ATOM 524 N PRO A 38 -10.705 -5.581 3.065 1.00 0.00 N ATOM 525 CA PRO A 38 -10.489 -6.521 4.168 1.00 0.00 C ATOM 526 C PRO A 38 -9.664 -7.757 3.747 1.00 0.00 C ATOM 527 O PRO A 38 -9.278 -8.529 4.617 1.00 0.00 O ATOM 528 CB PRO A 38 -11.896 -6.896 4.661 1.00 0.00 C ATOM 529 CG PRO A 38 -12.854 -6.561 3.517 1.00 0.00 C ATOM 530 CD PRO A 38 -12.071 -5.652 2.573 1.00 0.00 C ATOM 0 HA PRO A 38 -9.894 -6.068 4.961 1.00 0.00 H new ATOM 0 HB2 PRO A 38 -11.950 -7.954 4.916 1.00 0.00 H new ATOM 0 HB3 PRO A 38 -12.154 -6.338 5.561 1.00 0.00 H new ATOM 0 HG2 PRO A 38 -13.184 -7.465 3.005 1.00 0.00 H new ATOM 0 HG3 PRO A 38 -13.748 -6.061 3.889 1.00 0.00 H new ATOM 0 HD2 PRO A 38 -12.092 -6.046 1.557 1.00 0.00 H new ATOM 0 HD3 PRO A 38 -12.518 -4.659 2.539 1.00 0.00 H new ATOM 538 N ASP A 39 -9.391 -7.945 2.449 1.00 0.00 N ATOM 539 CA ASP A 39 -8.565 -9.008 1.865 1.00 0.00 C ATOM 540 C ASP A 39 -7.091 -8.637 1.729 1.00 0.00 C ATOM 541 O ASP A 39 -6.234 -9.509 1.610 1.00 0.00 O ATOM 542 CB ASP A 39 -9.048 -9.270 0.433 1.00 0.00 C ATOM 543 CG ASP A 39 -9.203 -10.757 0.075 1.00 0.00 C ATOM 544 OD1 ASP A 39 -8.704 -11.619 0.831 1.00 0.00 O ATOM 545 OD2 ASP A 39 -9.862 -11.023 -0.952 1.00 0.00 O ATOM 0 H ASP A 39 -9.765 -7.320 1.735 1.00 0.00 H new ATOM 0 HA ASP A 39 -8.659 -9.862 2.535 1.00 0.00 H new ATOM 0 HB2 ASP A 39 -10.007 -8.773 0.290 1.00 0.00 H new ATOM 0 HB3 ASP A 39 -8.345 -8.813 -0.263 1.00 0.00 H new ATOM 550 N LEU A 40 -6.787 -7.338 1.651 1.00 0.00 N ATOM 551 CA LEU A 40 -5.416 -6.860 1.609 1.00 0.00 C ATOM 552 C LEU A 40 -4.819 -7.194 2.952 1.00 0.00 C ATOM 553 O LEU A 40 -5.558 -7.216 3.932 1.00 0.00 O ATOM 554 CB LEU A 40 -5.430 -5.369 1.246 1.00 0.00 C ATOM 555 CG LEU A 40 -4.309 -4.504 1.803 1.00 0.00 C ATOM 556 CD1 LEU A 40 -2.977 -4.908 1.205 1.00 0.00 C ATOM 557 CD2 LEU A 40 -4.492 -2.996 1.672 1.00 0.00 C ATOM 0 H LEU A 40 -7.487 -6.597 1.616 1.00 0.00 H new ATOM 0 HA LEU A 40 -4.795 -7.330 0.846 1.00 0.00 H new ATOM 0 HB2 LEU A 40 -5.411 -5.286 0.159 1.00 0.00 H new ATOM 0 HB3 LEU A 40 -6.378 -4.949 1.581 1.00 0.00 H new ATOM 0 HG LEU A 40 -4.337 -4.699 2.875 1.00 0.00 H new ATOM 0 HD11 LEU A 40 -2.188 -4.278 1.616 1.00 0.00 H new ATOM 0 HD12 LEU A 40 -2.771 -5.951 1.446 1.00 0.00 H new ATOM 0 HD13 LEU A 40 -3.012 -4.786 0.122 1.00 0.00 H new ATOM 0 HD21 LEU A 40 -3.631 -2.486 2.104 1.00 0.00 H new ATOM 0 HD22 LEU A 40 -4.580 -2.730 0.619 1.00 0.00 H new ATOM 0 HD23 LEU A 40 -5.396 -2.692 2.200 1.00 0.00 H new ATOM 569 N VAL A 41 -3.508 -7.434 3.008 1.00 0.00 N ATOM 570 CA VAL A 41 -2.761 -7.684 4.216 1.00 0.00 C ATOM 571 C VAL A 41 -1.338 -7.144 3.975 1.00 0.00 C ATOM 572 O VAL A 41 -0.872 -7.110 2.827 1.00 0.00 O ATOM 573 CB VAL A 41 -2.813 -9.196 4.538 1.00 0.00 C ATOM 574 CG1 VAL A 41 -4.220 -9.806 4.554 1.00 0.00 C ATOM 575 CG2 VAL A 41 -1.974 -10.104 3.630 1.00 0.00 C ATOM 0 H VAL A 41 -2.925 -7.458 2.172 1.00 0.00 H new ATOM 0 HA VAL A 41 -3.174 -7.180 5.089 1.00 0.00 H new ATOM 0 HB VAL A 41 -2.385 -9.181 5.540 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -4.153 -10.868 4.789 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -4.825 -9.305 5.309 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -4.683 -9.679 3.575 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -2.086 -11.141 3.948 1.00 0.00 H new ATOM 0 HG22 VAL A 41 -2.314 -10.002 2.599 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -0.925 -9.816 3.697 1.00 0.00 H new ATOM 585 N GLN A 42 -0.645 -6.732 5.045 1.00 0.00 N ATOM 586 CA GLN A 42 0.769 -6.370 5.018 1.00 0.00 C ATOM 587 C GLN A 42 1.558 -7.680 5.012 1.00 0.00 C ATOM 588 O GLN A 42 2.002 -8.159 6.051 1.00 0.00 O ATOM 589 CB GLN A 42 1.129 -5.493 6.232 1.00 0.00 C ATOM 590 CG GLN A 42 2.585 -4.971 6.159 1.00 0.00 C ATOM 591 CD GLN A 42 2.708 -3.680 5.343 1.00 0.00 C ATOM 592 OE1 GLN A 42 2.016 -2.705 5.602 1.00 0.00 O ATOM 593 NE2 GLN A 42 3.572 -3.611 4.340 1.00 0.00 N ATOM 0 H GLN A 42 -1.065 -6.641 5.970 1.00 0.00 H new ATOM 0 HA GLN A 42 1.010 -5.780 4.134 1.00 0.00 H new ATOM 0 HB2 GLN A 42 0.443 -4.648 6.285 1.00 0.00 H new ATOM 0 HB3 GLN A 42 0.996 -6.069 7.148 1.00 0.00 H new ATOM 0 HG2 GLN A 42 2.955 -4.795 7.169 1.00 0.00 H new ATOM 0 HG3 GLN A 42 3.220 -5.738 5.716 1.00 0.00 H new ATOM 0 HE21 GLN A 42 4.155 -4.416 4.113 1.00 0.00 H new ATOM 0 HE22 GLN A 42 3.654 -2.753 3.795 1.00 0.00 H new ATOM 602 N VAL A 43 1.733 -8.267 3.834 1.00 0.00 N ATOM 603 CA VAL A 43 2.614 -9.403 3.618 1.00 0.00 C ATOM 604 C VAL A 43 4.044 -9.091 4.044 1.00 0.00 C ATOM 605 O VAL A 43 4.658 -9.917 4.714 1.00 0.00 O ATOM 606 CB VAL A 43 2.591 -9.855 2.149 1.00 0.00 C ATOM 607 CG1 VAL A 43 1.380 -10.739 1.915 1.00 0.00 C ATOM 608 CG2 VAL A 43 2.536 -8.676 1.180 1.00 0.00 C ATOM 0 H VAL A 43 1.256 -7.959 2.987 1.00 0.00 H new ATOM 0 HA VAL A 43 2.241 -10.217 4.239 1.00 0.00 H new ATOM 0 HB VAL A 43 3.516 -10.401 1.961 1.00 0.00 H new ATOM 0 HG11 VAL A 43 1.361 -11.061 0.874 1.00 0.00 H new ATOM 0 HG12 VAL A 43 1.436 -11.613 2.564 1.00 0.00 H new ATOM 0 HG13 VAL A 43 0.472 -10.179 2.138 1.00 0.00 H new ATOM 0 HG21 VAL A 43 2.522 -9.048 0.155 1.00 0.00 H new ATOM 0 HG22 VAL A 43 1.634 -8.093 1.367 1.00 0.00 H new ATOM 0 HG23 VAL A 43 3.413 -8.045 1.325 1.00 0.00 H new ATOM 618 N HIS A 44 4.551 -7.921 3.643 1.00 0.00 N ATOM 619 CA HIS A 44 5.826 -7.390 4.043 1.00 0.00 C ATOM 620 C HIS A 44 5.878 -5.887 3.696 1.00 0.00 C ATOM 621 O HIS A 44 5.127 -5.379 2.865 1.00 0.00 O ATOM 622 CB HIS A 44 6.926 -8.240 3.396 1.00 0.00 C ATOM 623 CG HIS A 44 7.218 -7.998 1.940 1.00 0.00 C ATOM 624 ND1 HIS A 44 6.490 -8.412 0.844 1.00 0.00 N ATOM 625 CD2 HIS A 44 8.358 -7.404 1.481 1.00 0.00 C ATOM 626 CE1 HIS A 44 7.199 -8.069 -0.249 1.00 0.00 C ATOM 627 NE2 HIS A 44 8.356 -7.485 0.091 1.00 0.00 N ATOM 0 H HIS A 44 4.050 -7.304 3.004 1.00 0.00 H new ATOM 0 HA HIS A 44 5.984 -7.448 5.120 1.00 0.00 H new ATOM 0 HB2 HIS A 44 7.848 -8.082 3.956 1.00 0.00 H new ATOM 0 HB3 HIS A 44 6.656 -9.289 3.516 1.00 0.00 H new ATOM 0 HD2 HIS A 44 9.127 -6.951 2.089 1.00 0.00 H new ATOM 0 HE1 HIS A 44 6.877 -8.242 -1.265 1.00 0.00 H new ATOM 0 HE2 HIS A 44 9.089 -7.164 -0.542 1.00 0.00 H new ATOM 635 N GLU A 45 6.748 -5.155 4.400 1.00 0.00 N ATOM 636 CA GLU A 45 7.129 -3.754 4.220 1.00 0.00 C ATOM 637 C GLU A 45 8.291 -3.635 3.219 1.00 0.00 C ATOM 638 O GLU A 45 9.369 -3.109 3.493 1.00 0.00 O ATOM 639 CB GLU A 45 7.435 -3.134 5.593 1.00 0.00 C ATOM 640 CG GLU A 45 7.622 -1.604 5.474 1.00 0.00 C ATOM 641 CD GLU A 45 7.522 -0.796 6.778 1.00 0.00 C ATOM 642 OE1 GLU A 45 7.790 -1.380 7.851 1.00 0.00 O ATOM 643 OE2 GLU A 45 7.197 0.413 6.675 1.00 0.00 O ATOM 0 H GLU A 45 7.250 -5.571 5.185 1.00 0.00 H new ATOM 0 HA GLU A 45 6.305 -3.188 3.786 1.00 0.00 H new ATOM 0 HB2 GLU A 45 6.622 -3.353 6.285 1.00 0.00 H new ATOM 0 HB3 GLU A 45 8.337 -3.584 6.008 1.00 0.00 H new ATOM 0 HG2 GLU A 45 8.599 -1.414 5.029 1.00 0.00 H new ATOM 0 HG3 GLU A 45 6.875 -1.222 4.778 1.00 0.00 H new ATOM 650 N GLY A 46 8.109 -4.186 2.023 1.00 0.00 N ATOM 651 CA GLY A 46 9.143 -4.136 0.997 1.00 0.00 C ATOM 652 C GLY A 46 8.492 -4.249 -0.367 1.00 0.00 C ATOM 653 O GLY A 46 7.400 -4.803 -0.433 1.00 0.00 O ATOM 0 H GLY A 46 7.257 -4.671 1.741 1.00 0.00 H new ATOM 0 HA2 GLY A 46 9.702 -3.203 1.071 1.00 0.00 H new ATOM 0 HA3 GLY A 46 9.856 -4.947 1.142 1.00 0.00 H new ATOM 657 N PRO A 47 9.062 -3.660 -1.424 1.00 0.00 N ATOM 658 CA PRO A 47 8.430 -3.638 -2.735 1.00 0.00 C ATOM 659 C PRO A 47 8.551 -5.002 -3.447 1.00 0.00 C ATOM 660 O PRO A 47 9.525 -5.728 -3.244 1.00 0.00 O ATOM 661 CB PRO A 47 9.154 -2.529 -3.477 1.00 0.00 C ATOM 662 CG PRO A 47 10.466 -2.261 -2.736 1.00 0.00 C ATOM 663 CD PRO A 47 10.309 -2.917 -1.382 1.00 0.00 C ATOM 0 HA PRO A 47 7.357 -3.455 -2.681 1.00 0.00 H new ATOM 0 HB2 PRO A 47 9.349 -2.822 -4.509 1.00 0.00 H new ATOM 0 HB3 PRO A 47 8.542 -1.628 -3.512 1.00 0.00 H new ATOM 0 HG2 PRO A 47 11.315 -2.678 -3.278 1.00 0.00 H new ATOM 0 HG3 PRO A 47 10.648 -1.191 -2.635 1.00 0.00 H new ATOM 0 HD2 PRO A 47 11.148 -3.580 -1.173 1.00 0.00 H new ATOM 0 HD3 PRO A 47 10.288 -2.169 -0.589 1.00 0.00 H new ATOM 671 N CYS A 48 7.533 -5.369 -4.244 1.00 0.00 N ATOM 672 CA CYS A 48 7.479 -6.624 -5.010 1.00 0.00 C ATOM 673 C CYS A 48 8.171 -6.456 -6.362 1.00 0.00 C ATOM 674 O CYS A 48 9.160 -7.132 -6.622 1.00 0.00 O ATOM 675 CB CYS A 48 6.058 -7.231 -5.103 1.00 0.00 C ATOM 676 SG CYS A 48 5.811 -8.486 -3.824 1.00 0.00 S ATOM 0 H CYS A 48 6.706 -4.787 -4.376 1.00 0.00 H new ATOM 0 HA CYS A 48 8.041 -7.373 -4.453 1.00 0.00 H new ATOM 0 HB2 CYS A 48 5.313 -6.443 -4.994 1.00 0.00 H new ATOM 0 HB3 CYS A 48 5.911 -7.675 -6.088 1.00 0.00 H new ATOM 681 N ASP A 49 7.602 -5.606 -7.228 1.00 0.00 N ATOM 682 CA ASP A 49 8.061 -5.343 -8.592 1.00 0.00 C ATOM 683 C ASP A 49 9.464 -4.729 -8.600 1.00 0.00 C ATOM 684 O ASP A 49 10.453 -5.378 -8.934 1.00 0.00 O ATOM 685 CB ASP A 49 7.083 -4.394 -9.321 1.00 0.00 C ATOM 686 CG ASP A 49 6.033 -5.133 -10.138 1.00 0.00 C ATOM 687 OD1 ASP A 49 5.145 -5.736 -9.499 1.00 0.00 O ATOM 688 OD2 ASP A 49 6.112 -5.044 -11.383 1.00 0.00 O ATOM 0 H ASP A 49 6.775 -5.062 -6.983 1.00 0.00 H new ATOM 0 HA ASP A 49 8.096 -6.299 -9.114 1.00 0.00 H new ATOM 0 HB2 ASP A 49 6.585 -3.761 -8.587 1.00 0.00 H new ATOM 0 HB3 ASP A 49 7.649 -3.734 -9.979 1.00 0.00 H new ATOM 693 N GLU A 50 9.522 -3.435 -8.280 1.00 0.00 N ATOM 694 CA GLU A 50 10.740 -2.669 -8.094 1.00 0.00 C ATOM 695 C GLU A 50 11.443 -3.097 -6.805 1.00 0.00 C ATOM 696 O GLU A 50 10.952 -3.926 -6.038 1.00 0.00 O ATOM 697 CB GLU A 50 10.400 -1.168 -8.087 1.00 0.00 C ATOM 698 CG GLU A 50 9.559 -0.734 -6.871 1.00 0.00 C ATOM 699 CD GLU A 50 10.244 0.364 -6.064 1.00 0.00 C ATOM 700 OE1 GLU A 50 10.341 1.485 -6.606 1.00 0.00 O ATOM 701 OE2 GLU A 50 10.621 0.069 -4.911 1.00 0.00 O ATOM 0 H GLU A 50 8.681 -2.875 -8.139 1.00 0.00 H new ATOM 0 HA GLU A 50 11.428 -2.861 -8.917 1.00 0.00 H new ATOM 0 HB2 GLU A 50 11.326 -0.594 -8.102 1.00 0.00 H new ATOM 0 HB3 GLU A 50 9.858 -0.922 -9.000 1.00 0.00 H new ATOM 0 HG2 GLU A 50 8.586 -0.380 -7.211 1.00 0.00 H new ATOM 0 HG3 GLU A 50 9.378 -1.596 -6.229 1.00 0.00 H new ATOM 708 N HIS A 51 12.608 -2.506 -6.571 1.00 0.00 N ATOM 709 CA HIS A 51 13.422 -2.808 -5.428 1.00 0.00 C ATOM 710 C HIS A 51 14.222 -1.547 -5.133 1.00 0.00 C ATOM 711 O HIS A 51 15.392 -1.455 -5.512 1.00 0.00 O ATOM 712 CB HIS A 51 14.243 -4.076 -5.709 1.00 0.00 C ATOM 713 CG HIS A 51 15.002 -4.537 -4.501 1.00 0.00 C ATOM 714 ND1 HIS A 51 14.466 -4.913 -3.289 1.00 0.00 N ATOM 715 CD2 HIS A 51 16.361 -4.626 -4.419 1.00 0.00 C ATOM 716 CE1 HIS A 51 15.503 -5.223 -2.490 1.00 0.00 C ATOM 717 NE2 HIS A 51 16.674 -5.075 -3.135 1.00 0.00 N ATOM 0 H HIS A 51 13.008 -1.796 -7.185 1.00 0.00 H new ATOM 0 HA HIS A 51 12.857 -3.053 -4.528 1.00 0.00 H new ATOM 0 HB2 HIS A 51 13.577 -4.872 -6.043 1.00 0.00 H new ATOM 0 HB3 HIS A 51 14.942 -3.882 -6.523 1.00 0.00 H new ATOM 0 HD1 HIS A 51 13.476 -4.949 -3.045 1.00 0.00 H new ATOM 0 HD2 HIS A 51 17.065 -4.392 -5.204 1.00 0.00 H new ATOM 0 HE1 HIS A 51 15.408 -5.548 -1.465 1.00 0.00 H new ATOM 725 N ASP A 52 13.562 -0.548 -4.523 1.00 0.00 N ATOM 726 CA ASP A 52 14.263 0.635 -4.037 1.00 0.00 C ATOM 727 C ASP A 52 15.414 0.231 -3.103 1.00 0.00 C ATOM 728 O ASP A 52 15.419 -0.851 -2.507 1.00 0.00 O ATOM 729 CB ASP A 52 13.317 1.670 -3.391 1.00 0.00 C ATOM 730 CG ASP A 52 13.064 1.441 -1.895 1.00 0.00 C ATOM 731 OD1 ASP A 52 13.946 1.848 -1.104 1.00 0.00 O ATOM 732 OD2 ASP A 52 11.984 0.909 -1.556 1.00 0.00 O ATOM 0 H ASP A 52 12.555 -0.542 -4.360 1.00 0.00 H new ATOM 0 HA ASP A 52 14.693 1.139 -4.903 1.00 0.00 H new ATOM 0 HB2 ASP A 52 13.738 2.666 -3.529 1.00 0.00 H new ATOM 0 HB3 ASP A 52 12.362 1.651 -3.917 1.00 0.00 H new ATOM 737 N HIS A 53 16.413 1.110 -3.014 1.00 0.00 N ATOM 738 CA HIS A 53 17.565 0.939 -2.146 1.00 0.00 C ATOM 739 C HIS A 53 18.102 2.337 -1.783 1.00 0.00 C ATOM 740 O HIS A 53 19.294 2.606 -1.915 1.00 0.00 O ATOM 741 CB HIS A 53 18.575 -0.026 -2.822 1.00 0.00 C ATOM 742 CG HIS A 53 18.781 -1.294 -2.031 1.00 0.00 C ATOM 743 ND1 HIS A 53 18.228 -2.523 -2.305 1.00 0.00 N ATOM 744 CD2 HIS A 53 19.546 -1.423 -0.901 1.00 0.00 C ATOM 745 CE1 HIS A 53 18.688 -3.381 -1.378 1.00 0.00 C ATOM 746 NE2 HIS A 53 19.497 -2.763 -0.502 1.00 0.00 N ATOM 0 H HIS A 53 16.439 1.974 -3.555 1.00 0.00 H new ATOM 0 HA HIS A 53 17.320 0.460 -1.198 1.00 0.00 H new ATOM 0 HB2 HIS A 53 18.219 -0.279 -3.821 1.00 0.00 H new ATOM 0 HB3 HIS A 53 19.532 0.482 -2.944 1.00 0.00 H new ATOM 0 HD2 HIS A 53 20.090 -0.631 -0.407 1.00 0.00 H new ATOM 0 HE1 HIS A 53 18.439 -4.431 -1.342 1.00 0.00 H new ATOM 0 HE2 HIS A 53 19.978 -3.185 0.293 1.00 0.00 H new ATOM 754 N ASP A 54 17.206 3.257 -1.389 1.00 0.00 N ATOM 755 CA ASP A 54 17.575 4.584 -0.869 1.00 0.00 C ATOM 756 C ASP A 54 18.225 4.459 0.518 1.00 0.00 C ATOM 757 O ASP A 54 18.069 3.438 1.193 1.00 0.00 O ATOM 758 CB ASP A 54 16.353 5.519 -0.807 1.00 0.00 C ATOM 759 CG ASP A 54 16.187 6.279 -2.124 1.00 0.00 C ATOM 760 OD1 ASP A 54 16.878 7.311 -2.274 1.00 0.00 O ATOM 761 OD2 ASP A 54 15.389 5.822 -2.971 1.00 0.00 O ATOM 0 H ASP A 54 16.199 3.100 -1.423 1.00 0.00 H new ATOM 0 HA ASP A 54 18.299 5.022 -1.556 1.00 0.00 H new ATOM 0 HB2 ASP A 54 15.454 4.938 -0.601 1.00 0.00 H new ATOM 0 HB3 ASP A 54 16.471 6.226 0.014 1.00 0.00 H new ATOM 766 N PHE A 55 18.954 5.501 0.946 1.00 0.00 N ATOM 767 CA PHE A 55 19.673 5.559 2.214 1.00 0.00 C ATOM 768 C PHE A 55 20.034 7.018 2.498 1.00 0.00 C ATOM 769 O PHE A 55 19.820 7.435 3.659 1.00 0.00 O ATOM 770 CB PHE A 55 20.902 4.627 2.190 1.00 0.00 C ATOM 771 CG PHE A 55 21.853 4.830 1.022 1.00 0.00 C ATOM 772 CD1 PHE A 55 21.596 4.200 -0.211 1.00 0.00 C ATOM 773 CD2 PHE A 55 22.964 5.684 1.146 1.00 0.00 C ATOM 774 CE1 PHE A 55 22.410 4.459 -1.328 1.00 0.00 C ATOM 775 CE2 PHE A 55 23.801 5.920 0.038 1.00 0.00 C ATOM 776 CZ PHE A 55 23.520 5.315 -1.203 1.00 0.00 C ATOM 777 OXT PHE A 55 20.488 7.696 1.553 1.00 0.00 O ATOM 0 H PHE A 55 19.058 6.353 0.395 1.00 0.00 H new ATOM 0 HA PHE A 55 19.044 5.198 3.028 1.00 0.00 H new ATOM 0 HB2 PHE A 55 21.458 4.764 3.117 1.00 0.00 H new ATOM 0 HB3 PHE A 55 20.553 3.594 2.177 1.00 0.00 H new ATOM 0 HD1 PHE A 55 20.768 3.513 -0.299 1.00 0.00 H new ATOM 0 HD2 PHE A 55 23.176 6.159 2.092 1.00 0.00 H new ATOM 0 HE1 PHE A 55 22.184 4.002 -2.280 1.00 0.00 H new ATOM 0 HE2 PHE A 55 24.660 6.566 0.140 1.00 0.00 H new ATOM 0 HZ PHE A 55 24.154 5.508 -2.056 1.00 0.00 H new TER 787 PHE A 55