USER MOD reduce.3.24.130724 H: found=0, std=0, add=326, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 323 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 24 SER OG : rot 180:sc= 0 USER MOD Set 1.2: A 28 MET CE :methyl -173:sc= -1.49! (180deg=-1.5!) USER MOD Set 2.1: A 21 ASN : amide:sc= 0 X(o=0,f=-0.27) USER MOD Set 2.2: A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 1 PHE N :NH3+ -121:sc= 1.06 (180deg=0.127) USER MOD Single : A 2 GLN : amide:sc=-0.00962 K(o=-0.0096,f=-2.2!) USER MOD Single : A 4 ASN : amide:sc= 0.399 X(o=0.4,f=0) USER MOD Single : A 13 HIS : no HD1:sc= -0.275 X(o=-0.27,f=-0.11) USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 22 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 ASN : amide:sc= 1.99 K(o=2,f=-4.4!) USER MOD Single : A 30 THR OG1 : rot 180:sc= 0 USER MOD Single : A 33 LYS NZ :NH3+ -178:sc= 0 (180deg=-0.00383) USER MOD Single : A 34 HIS : no HD1:sc= -0.0114 X(o=-0.011,f=0) USER MOD Single : A 37 ASN : amide:sc= -0.144 K(o=-0.14,f=-0.83) USER MOD Single : A 42 GLN : amide:sc= 0.176 K(o=0.18,f=-1.3) USER MOD Single : A 44 HIS : no HD1:sc= -0.0385 X(o=-0.039,f=-0.43) USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 -15.476 5.653 4.806 1.00 0.00 N ATOM 2 CA PHE A 1 -14.119 5.215 4.429 1.00 0.00 C ATOM 3 C PHE A 1 -13.715 6.055 3.241 1.00 0.00 C ATOM 4 O PHE A 1 -14.052 5.766 2.103 1.00 0.00 O ATOM 5 CB PHE A 1 -14.059 3.707 4.177 1.00 0.00 C ATOM 6 CG PHE A 1 -15.258 2.899 4.646 1.00 0.00 C ATOM 7 CD1 PHE A 1 -16.353 2.727 3.775 1.00 0.00 C ATOM 8 CD2 PHE A 1 -15.299 2.346 5.940 1.00 0.00 C ATOM 9 CE1 PHE A 1 -17.491 2.022 4.202 1.00 0.00 C ATOM 10 CE2 PHE A 1 -16.438 1.636 6.364 1.00 0.00 C ATOM 11 CZ PHE A 1 -17.534 1.480 5.498 1.00 0.00 C ATOM 0 H1 PHE A 1 -15.470 5.993 5.789 1.00 0.00 H new ATOM 0 H2 PHE A 1 -15.781 6.422 4.175 1.00 0.00 H new ATOM 0 H3 PHE A 1 -16.135 4.853 4.720 1.00 0.00 H new ATOM 0 HA PHE A 1 -13.406 5.369 5.239 1.00 0.00 H new ATOM 0 HB2 PHE A 1 -13.933 3.543 3.107 1.00 0.00 H new ATOM 0 HB3 PHE A 1 -13.168 3.313 4.666 1.00 0.00 H new ATOM 0 HD1 PHE A 1 -16.317 3.138 2.777 1.00 0.00 H new ATOM 0 HD2 PHE A 1 -14.458 2.466 6.606 1.00 0.00 H new ATOM 0 HE1 PHE A 1 -18.331 1.897 3.535 1.00 0.00 H new ATOM 0 HE2 PHE A 1 -16.470 1.211 7.356 1.00 0.00 H new ATOM 0 HZ PHE A 1 -18.411 0.943 5.829 1.00 0.00 H new ATOM 23 N GLN A 2 -13.072 7.165 3.585 1.00 0.00 N ATOM 24 CA GLN A 2 -11.920 7.762 2.944 1.00 0.00 C ATOM 25 C GLN A 2 -11.324 8.647 4.057 1.00 0.00 C ATOM 26 O GLN A 2 -11.904 8.764 5.145 1.00 0.00 O ATOM 27 CB GLN A 2 -12.342 8.524 1.672 1.00 0.00 C ATOM 28 CG GLN A 2 -11.214 8.772 0.653 1.00 0.00 C ATOM 29 CD GLN A 2 -10.618 10.176 0.727 1.00 0.00 C ATOM 30 OE1 GLN A 2 -9.552 10.372 1.297 1.00 0.00 O ATOM 31 NE2 GLN A 2 -11.294 11.177 0.173 1.00 0.00 N ATOM 0 H GLN A 2 -13.375 7.713 4.390 1.00 0.00 H new ATOM 0 HA GLN A 2 -11.180 7.052 2.576 1.00 0.00 H new ATOM 0 HB2 GLN A 2 -13.138 7.965 1.180 1.00 0.00 H new ATOM 0 HB3 GLN A 2 -12.762 9.486 1.966 1.00 0.00 H new ATOM 0 HG2 GLN A 2 -10.422 8.041 0.816 1.00 0.00 H new ATOM 0 HG3 GLN A 2 -11.601 8.603 -0.352 1.00 0.00 H new ATOM 0 HE21 GLN A 2 -12.180 10.995 -0.298 1.00 0.00 H new ATOM 0 HE22 GLN A 2 -10.926 12.127 0.218 1.00 0.00 H new ATOM 40 N GLY A 3 -10.177 9.261 3.805 1.00 0.00 N ATOM 41 CA GLY A 3 -9.612 10.333 4.616 1.00 0.00 C ATOM 42 C GLY A 3 -8.928 9.802 5.869 1.00 0.00 C ATOM 43 O GLY A 3 -7.702 9.801 5.940 1.00 0.00 O ATOM 0 H GLY A 3 -9.594 9.020 3.004 1.00 0.00 H new ATOM 0 HA2 GLY A 3 -8.893 10.896 4.022 1.00 0.00 H new ATOM 0 HA3 GLY A 3 -10.403 11.027 4.901 1.00 0.00 H new ATOM 47 N ASN A 4 -9.703 9.296 6.828 1.00 0.00 N ATOM 48 CA ASN A 4 -9.192 8.879 8.134 1.00 0.00 C ATOM 49 C ASN A 4 -8.187 7.726 8.090 1.00 0.00 C ATOM 50 O ASN A 4 -7.198 7.831 8.813 1.00 0.00 O ATOM 51 CB ASN A 4 -10.309 8.540 9.134 1.00 0.00 C ATOM 52 CG ASN A 4 -9.995 9.129 10.511 1.00 0.00 C ATOM 53 OD1 ASN A 4 -10.861 9.720 11.145 1.00 0.00 O ATOM 54 ND2 ASN A 4 -8.765 8.980 10.998 1.00 0.00 N ATOM 0 H ASN A 4 -10.709 9.163 6.720 1.00 0.00 H new ATOM 0 HA ASN A 4 -8.655 9.762 8.481 1.00 0.00 H new ATOM 0 HB2 ASN A 4 -11.260 8.932 8.773 1.00 0.00 H new ATOM 0 HB3 ASN A 4 -10.419 7.458 9.212 1.00 0.00 H new ATOM 0 HD21 ASN A 4 -8.530 9.361 11.914 1.00 0.00 H new ATOM 0 HD22 ASN A 4 -8.058 8.485 10.455 1.00 0.00 H new ATOM 61 N PRO A 5 -8.393 6.644 7.311 1.00 0.00 N ATOM 62 CA PRO A 5 -7.345 5.650 7.086 1.00 0.00 C ATOM 63 C PRO A 5 -6.057 6.250 6.483 1.00 0.00 C ATOM 64 O PRO A 5 -4.995 5.667 6.685 1.00 0.00 O ATOM 65 CB PRO A 5 -8.023 4.573 6.228 1.00 0.00 C ATOM 66 CG PRO A 5 -9.213 5.245 5.568 1.00 0.00 C ATOM 67 CD PRO A 5 -9.628 6.239 6.637 1.00 0.00 C ATOM 0 HA PRO A 5 -6.967 5.222 8.014 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -7.334 4.180 5.481 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -8.342 3.731 6.841 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -8.941 5.736 4.634 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -10.008 4.536 5.336 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -10.132 7.099 6.196 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -10.327 5.786 7.341 1.00 0.00 H new ATOM 75 N CYS A 6 -6.101 7.413 5.813 1.00 0.00 N ATOM 76 CA CYS A 6 -5.024 7.965 4.988 1.00 0.00 C ATOM 77 C CYS A 6 -4.522 9.325 5.514 1.00 0.00 C ATOM 78 O CYS A 6 -4.300 10.254 4.736 1.00 0.00 O ATOM 79 CB CYS A 6 -5.495 8.044 3.519 1.00 0.00 C ATOM 80 SG CYS A 6 -5.121 6.628 2.451 1.00 0.00 S ATOM 0 H CYS A 6 -6.923 8.016 5.835 1.00 0.00 H new ATOM 0 HA CYS A 6 -4.165 7.297 5.044 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -6.575 8.192 3.518 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -5.051 8.932 3.069 1.00 0.00 H new ATOM 85 N GLU A 7 -4.270 9.455 6.826 1.00 0.00 N ATOM 86 CA GLU A 7 -3.562 10.636 7.345 1.00 0.00 C ATOM 87 C GLU A 7 -2.135 10.754 6.770 1.00 0.00 C ATOM 88 O GLU A 7 -1.599 11.854 6.626 1.00 0.00 O ATOM 89 CB GLU A 7 -3.537 10.623 8.886 1.00 0.00 C ATOM 90 CG GLU A 7 -2.793 9.427 9.504 1.00 0.00 C ATOM 91 CD GLU A 7 -2.766 9.520 11.032 1.00 0.00 C ATOM 92 OE1 GLU A 7 -3.744 9.050 11.655 1.00 0.00 O ATOM 93 OE2 GLU A 7 -1.767 10.064 11.553 1.00 0.00 O ATOM 0 H GLU A 7 -4.539 8.772 7.534 1.00 0.00 H new ATOM 0 HA GLU A 7 -4.113 11.517 7.016 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -3.072 11.544 9.237 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -4.563 10.625 9.253 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -3.278 8.499 9.202 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -1.773 9.393 9.121 1.00 0.00 H new ATOM 100 N CYS A 8 -1.530 9.605 6.449 1.00 0.00 N ATOM 101 CA CYS A 8 -0.106 9.414 6.213 1.00 0.00 C ATOM 102 C CYS A 8 0.479 10.201 5.037 1.00 0.00 C ATOM 103 O CYS A 8 -0.234 10.550 4.091 1.00 0.00 O ATOM 104 CB CYS A 8 0.128 7.924 6.002 1.00 0.00 C ATOM 105 SG CYS A 8 0.520 7.071 7.539 1.00 0.00 S ATOM 0 H CYS A 8 -2.056 8.738 6.342 1.00 0.00 H new ATOM 0 HA CYS A 8 0.414 9.805 7.088 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -0.762 7.478 5.558 1.00 0.00 H new ATOM 0 HB3 CYS A 8 0.943 7.783 5.292 1.00 0.00 H new ATOM 110 N PRO A 9 1.806 10.443 5.054 1.00 0.00 N ATOM 111 CA PRO A 9 2.473 11.267 4.061 1.00 0.00 C ATOM 112 C PRO A 9 2.645 10.496 2.750 1.00 0.00 C ATOM 113 O PRO A 9 2.580 9.264 2.706 1.00 0.00 O ATOM 114 CB PRO A 9 3.821 11.624 4.694 1.00 0.00 C ATOM 115 CG PRO A 9 4.156 10.388 5.529 1.00 0.00 C ATOM 116 CD PRO A 9 2.792 9.840 5.951 1.00 0.00 C ATOM 0 HA PRO A 9 1.904 12.161 3.805 1.00 0.00 H new ATOM 0 HB2 PRO A 9 4.582 11.817 3.938 1.00 0.00 H new ATOM 0 HB3 PRO A 9 3.751 12.520 5.311 1.00 0.00 H new ATOM 0 HG2 PRO A 9 4.717 9.656 4.949 1.00 0.00 H new ATOM 0 HG3 PRO A 9 4.767 10.645 6.394 1.00 0.00 H new ATOM 0 HD2 PRO A 9 2.771 8.753 5.876 1.00 0.00 H new ATOM 0 HD3 PRO A 9 2.577 10.092 6.989 1.00 0.00 H new ATOM 124 N ARG A 10 2.948 11.220 1.669 1.00 0.00 N ATOM 125 CA ARG A 10 3.234 10.627 0.365 1.00 0.00 C ATOM 126 C ARG A 10 4.705 10.170 0.305 1.00 0.00 C ATOM 127 O ARG A 10 5.399 10.408 -0.678 1.00 0.00 O ATOM 128 CB ARG A 10 2.878 11.626 -0.754 1.00 0.00 C ATOM 129 CG ARG A 10 1.393 12.035 -0.843 1.00 0.00 C ATOM 130 CD ARG A 10 0.952 13.183 0.089 1.00 0.00 C ATOM 131 NE ARG A 10 0.296 12.733 1.337 1.00 0.00 N ATOM 132 CZ ARG A 10 -0.281 13.539 2.247 1.00 0.00 C ATOM 133 NH1 ARG A 10 -0.249 14.864 2.092 1.00 0.00 N ATOM 134 NH2 ARG A 10 -0.881 13.027 3.319 1.00 0.00 N ATOM 0 H ARG A 10 3.001 12.239 1.677 1.00 0.00 H new ATOM 0 HA ARG A 10 2.617 9.741 0.215 1.00 0.00 H new ATOM 0 HB2 ARG A 10 3.475 12.527 -0.614 1.00 0.00 H new ATOM 0 HB3 ARG A 10 3.174 11.193 -1.709 1.00 0.00 H new ATOM 0 HG2 ARG A 10 1.177 12.325 -1.871 1.00 0.00 H new ATOM 0 HG3 ARG A 10 0.782 11.160 -0.624 1.00 0.00 H new ATOM 0 HD2 ARG A 10 1.825 13.783 0.346 1.00 0.00 H new ATOM 0 HD3 ARG A 10 0.267 13.834 -0.454 1.00 0.00 H new ATOM 0 HE ARG A 10 0.280 11.730 1.522 1.00 0.00 H new ATOM 0 HH11 ARG A 10 0.215 15.271 1.280 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -0.688 15.469 2.785 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -0.906 12.016 3.456 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -1.316 13.645 4.004 1.00 0.00 H new ATOM 148 N ALA A 11 5.187 9.534 1.375 1.00 0.00 N ATOM 149 CA ALA A 11 6.483 8.917 1.490 1.00 0.00 C ATOM 150 C ALA A 11 6.594 7.725 0.548 1.00 0.00 C ATOM 151 O ALA A 11 5.694 6.884 0.535 1.00 0.00 O ATOM 152 CB ALA A 11 6.719 8.495 2.942 1.00 0.00 C ATOM 0 H ALA A 11 4.638 9.438 2.229 1.00 0.00 H new ATOM 0 HA ALA A 11 7.251 9.636 1.204 1.00 0.00 H new ATOM 0 HB1 ALA A 11 7.700 8.028 3.030 1.00 0.00 H new ATOM 0 HB2 ALA A 11 6.676 9.372 3.588 1.00 0.00 H new ATOM 0 HB3 ALA A 11 5.950 7.784 3.244 1.00 0.00 H new ATOM 158 N LEU A 12 7.696 7.636 -0.203 1.00 0.00 N ATOM 159 CA LEU A 12 8.005 6.569 -1.145 1.00 0.00 C ATOM 160 C LEU A 12 8.687 5.383 -0.427 1.00 0.00 C ATOM 161 O LEU A 12 9.657 4.806 -0.917 1.00 0.00 O ATOM 162 CB LEU A 12 8.925 7.210 -2.205 1.00 0.00 C ATOM 163 CG LEU A 12 8.221 7.967 -3.344 1.00 0.00 C ATOM 164 CD1 LEU A 12 7.509 7.010 -4.312 1.00 0.00 C ATOM 165 CD2 LEU A 12 7.253 9.065 -2.889 1.00 0.00 C ATOM 0 H LEU A 12 8.430 8.344 -0.165 1.00 0.00 H new ATOM 0 HA LEU A 12 7.108 6.156 -1.606 1.00 0.00 H new ATOM 0 HB2 LEU A 12 9.600 7.901 -1.700 1.00 0.00 H new ATOM 0 HB3 LEU A 12 9.541 6.425 -2.644 1.00 0.00 H new ATOM 0 HG LEU A 12 9.033 8.475 -3.863 1.00 0.00 H new ATOM 0 HD11 LEU A 12 7.025 7.585 -5.101 1.00 0.00 H new ATOM 0 HD12 LEU A 12 8.238 6.330 -4.753 1.00 0.00 H new ATOM 0 HD13 LEU A 12 6.759 6.435 -3.769 1.00 0.00 H new ATOM 0 HD21 LEU A 12 6.806 9.541 -3.762 1.00 0.00 H new ATOM 0 HD22 LEU A 12 6.468 8.626 -2.274 1.00 0.00 H new ATOM 0 HD23 LEU A 12 7.796 9.810 -2.307 1.00 0.00 H new ATOM 177 N HIS A 13 8.189 4.984 0.745 1.00 0.00 N ATOM 178 CA HIS A 13 8.747 3.876 1.521 1.00 0.00 C ATOM 179 C HIS A 13 8.091 2.569 1.057 1.00 0.00 C ATOM 180 O HIS A 13 7.337 1.953 1.805 1.00 0.00 O ATOM 181 CB HIS A 13 8.573 4.156 3.025 1.00 0.00 C ATOM 182 CG HIS A 13 9.184 5.454 3.516 1.00 0.00 C ATOM 183 ND1 HIS A 13 8.959 6.020 4.754 1.00 0.00 N ATOM 184 CD2 HIS A 13 10.039 6.289 2.838 1.00 0.00 C ATOM 185 CE1 HIS A 13 9.651 7.173 4.807 1.00 0.00 C ATOM 186 NE2 HIS A 13 10.314 7.384 3.660 1.00 0.00 N ATOM 0 H HIS A 13 7.381 5.424 1.185 1.00 0.00 H new ATOM 0 HA HIS A 13 9.819 3.775 1.353 1.00 0.00 H new ATOM 0 HB2 HIS A 13 7.508 4.165 3.256 1.00 0.00 H new ATOM 0 HB3 HIS A 13 9.014 3.331 3.585 1.00 0.00 H new ATOM 0 HD2 HIS A 13 10.430 6.127 1.844 1.00 0.00 H new ATOM 0 HE1 HIS A 13 9.670 7.838 5.658 1.00 0.00 H new ATOM 0 HE2 HIS A 13 10.903 8.186 3.433 1.00 0.00 H new ATOM 194 N ARG A 14 8.323 2.205 -0.211 1.00 0.00 N ATOM 195 CA ARG A 14 7.502 1.258 -0.977 1.00 0.00 C ATOM 196 C ARG A 14 7.438 -0.141 -0.346 1.00 0.00 C ATOM 197 O ARG A 14 8.427 -0.603 0.218 1.00 0.00 O ATOM 198 CB ARG A 14 8.027 1.149 -2.416 1.00 0.00 C ATOM 199 CG ARG A 14 8.236 2.486 -3.154 1.00 0.00 C ATOM 200 CD ARG A 14 8.591 2.276 -4.631 1.00 0.00 C ATOM 201 NE ARG A 14 7.520 1.570 -5.353 1.00 0.00 N ATOM 202 CZ ARG A 14 7.610 1.078 -6.597 1.00 0.00 C ATOM 203 NH1 ARG A 14 8.648 1.323 -7.389 1.00 0.00 N ATOM 204 NH2 ARG A 14 6.625 0.317 -7.062 1.00 0.00 N ATOM 0 H ARG A 14 9.109 2.572 -0.747 1.00 0.00 H new ATOM 0 HA ARG A 14 6.487 1.656 -0.971 1.00 0.00 H new ATOM 0 HB2 ARG A 14 8.976 0.613 -2.397 1.00 0.00 H new ATOM 0 HB3 ARG A 14 7.329 0.542 -2.993 1.00 0.00 H new ATOM 0 HG2 ARG A 14 7.329 3.086 -3.081 1.00 0.00 H new ATOM 0 HG3 ARG A 14 9.032 3.049 -2.666 1.00 0.00 H new ATOM 0 HD2 ARG A 14 8.772 3.242 -5.103 1.00 0.00 H new ATOM 0 HD3 ARG A 14 9.517 1.706 -4.705 1.00 0.00 H new ATOM 0 HE ARG A 14 6.633 1.444 -4.865 1.00 0.00 H new ATOM 0 HH11 ARG A 14 9.417 1.906 -7.057 1.00 0.00 H new ATOM 0 HH12 ARG A 14 8.676 0.929 -8.329 1.00 0.00 H new ATOM 0 HH21 ARG A 14 5.816 0.115 -6.475 1.00 0.00 H new ATOM 0 HH22 ARG A 14 6.678 -0.065 -8.006 1.00 0.00 H new ATOM 218 N VAL A 15 6.300 -0.843 -0.491 1.00 0.00 N ATOM 219 CA VAL A 15 6.061 -2.172 0.092 1.00 0.00 C ATOM 220 C VAL A 15 5.161 -3.025 -0.793 1.00 0.00 C ATOM 221 O VAL A 15 4.366 -2.484 -1.555 1.00 0.00 O ATOM 222 CB VAL A 15 5.400 -2.056 1.478 1.00 0.00 C ATOM 223 CG1 VAL A 15 6.187 -1.131 2.390 1.00 0.00 C ATOM 224 CG2 VAL A 15 3.953 -1.562 1.439 1.00 0.00 C ATOM 0 H VAL A 15 5.506 -0.494 -1.028 1.00 0.00 H new ATOM 0 HA VAL A 15 7.037 -2.649 0.180 1.00 0.00 H new ATOM 0 HB VAL A 15 5.398 -3.075 1.865 1.00 0.00 H new ATOM 0 HG11 VAL A 15 5.694 -1.071 3.360 1.00 0.00 H new ATOM 0 HG12 VAL A 15 7.197 -1.520 2.520 1.00 0.00 H new ATOM 0 HG13 VAL A 15 6.236 -0.137 1.946 1.00 0.00 H new ATOM 0 HG21 VAL A 15 3.560 -1.508 2.454 1.00 0.00 H new ATOM 0 HG22 VAL A 15 3.919 -0.572 0.983 1.00 0.00 H new ATOM 0 HG23 VAL A 15 3.348 -2.253 0.852 1.00 0.00 H new ATOM 234 N CYS A 16 5.212 -4.347 -0.636 1.00 0.00 N ATOM 235 CA CYS A 16 4.367 -5.280 -1.368 1.00 0.00 C ATOM 236 C CYS A 16 3.076 -5.577 -0.592 1.00 0.00 C ATOM 237 O CYS A 16 3.131 -5.828 0.612 1.00 0.00 O ATOM 238 CB CYS A 16 5.197 -6.542 -1.589 1.00 0.00 C ATOM 239 SG CYS A 16 4.423 -7.857 -2.545 1.00 0.00 S ATOM 0 H CYS A 16 5.852 -4.803 0.014 1.00 0.00 H new ATOM 0 HA CYS A 16 4.054 -4.860 -2.324 1.00 0.00 H new ATOM 0 HB2 CYS A 16 6.123 -6.258 -2.088 1.00 0.00 H new ATOM 0 HB3 CYS A 16 5.471 -6.945 -0.614 1.00 0.00 H new ATOM 244 N GLY A 17 1.923 -5.599 -1.278 1.00 0.00 N ATOM 245 CA GLY A 17 0.718 -6.267 -0.793 1.00 0.00 C ATOM 246 C GLY A 17 0.603 -7.673 -1.373 1.00 0.00 C ATOM 247 O GLY A 17 1.250 -8.002 -2.361 1.00 0.00 O ATOM 0 H GLY A 17 1.806 -5.151 -2.187 1.00 0.00 H new ATOM 0 HA2 GLY A 17 0.740 -6.319 0.296 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -0.161 -5.684 -1.067 1.00 0.00 H new ATOM 251 N SER A 18 -0.256 -8.488 -0.759 1.00 0.00 N ATOM 252 CA SER A 18 -0.495 -9.904 -1.052 1.00 0.00 C ATOM 253 C SER A 18 -0.682 -10.266 -2.528 1.00 0.00 C ATOM 254 O SER A 18 -0.241 -11.330 -2.954 1.00 0.00 O ATOM 255 CB SER A 18 -1.671 -10.379 -0.189 1.00 0.00 C ATOM 256 OG SER A 18 -2.891 -9.800 -0.612 1.00 0.00 O ATOM 0 H SER A 18 -0.842 -8.156 0.007 1.00 0.00 H new ATOM 0 HA SER A 18 0.422 -10.435 -0.797 1.00 0.00 H new ATOM 0 HB2 SER A 18 -1.746 -11.465 -0.240 1.00 0.00 H new ATOM 0 HB3 SER A 18 -1.486 -10.120 0.854 1.00 0.00 H new ATOM 0 HG SER A 18 -3.621 -10.124 -0.044 1.00 0.00 H new ATOM 262 N ASP A 19 -1.263 -9.362 -3.314 1.00 0.00 N ATOM 263 CA ASP A 19 -1.440 -9.473 -4.760 1.00 0.00 C ATOM 264 C ASP A 19 -0.108 -9.417 -5.537 1.00 0.00 C ATOM 265 O ASP A 19 -0.110 -9.548 -6.760 1.00 0.00 O ATOM 266 CB ASP A 19 -2.299 -8.271 -5.196 1.00 0.00 C ATOM 267 CG ASP A 19 -3.742 -8.287 -4.696 1.00 0.00 C ATOM 268 OD1 ASP A 19 -4.428 -9.308 -4.917 1.00 0.00 O ATOM 269 OD2 ASP A 19 -4.129 -7.246 -4.113 1.00 0.00 O ATOM 0 H ASP A 19 -1.641 -8.491 -2.942 1.00 0.00 H new ATOM 0 HA ASP A 19 -1.901 -10.436 -4.979 1.00 0.00 H new ATOM 0 HB2 ASP A 19 -1.820 -7.357 -4.846 1.00 0.00 H new ATOM 0 HB3 ASP A 19 -2.309 -8.228 -6.285 1.00 0.00 H new ATOM 274 N GLY A 20 1.020 -9.131 -4.867 1.00 0.00 N ATOM 275 CA GLY A 20 2.242 -8.613 -5.488 1.00 0.00 C ATOM 276 C GLY A 20 2.142 -7.095 -5.723 1.00 0.00 C ATOM 277 O GLY A 20 3.128 -6.436 -6.059 1.00 0.00 O ATOM 0 H GLY A 20 1.106 -9.257 -3.858 1.00 0.00 H new ATOM 0 HA2 GLY A 20 3.098 -8.830 -4.850 1.00 0.00 H new ATOM 0 HA3 GLY A 20 2.415 -9.121 -6.437 1.00 0.00 H new ATOM 281 N ASN A 21 0.941 -6.537 -5.530 1.00 0.00 N ATOM 282 CA ASN A 21 0.546 -5.167 -5.763 1.00 0.00 C ATOM 283 C ASN A 21 1.300 -4.265 -4.797 1.00 0.00 C ATOM 284 O ASN A 21 0.972 -4.196 -3.612 1.00 0.00 O ATOM 285 CB ASN A 21 -0.973 -5.058 -5.601 1.00 0.00 C ATOM 286 CG ASN A 21 -1.552 -3.710 -5.979 1.00 0.00 C ATOM 287 OD1 ASN A 21 -0.926 -2.898 -6.648 1.00 0.00 O ATOM 288 ND2 ASN A 21 -2.803 -3.499 -5.601 1.00 0.00 N ATOM 0 H ASN A 21 0.162 -7.092 -5.176 1.00 0.00 H new ATOM 0 HA ASN A 21 0.796 -4.848 -6.775 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -1.447 -5.826 -6.212 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -1.231 -5.272 -4.564 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -3.278 -2.636 -5.867 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -3.292 -4.199 -5.044 1.00 0.00 H new ATOM 295 N THR A 22 2.404 -3.690 -5.266 1.00 0.00 N ATOM 296 CA THR A 22 3.208 -2.779 -4.496 1.00 0.00 C ATOM 297 C THR A 22 2.435 -1.486 -4.216 1.00 0.00 C ATOM 298 O THR A 22 1.729 -0.977 -5.083 1.00 0.00 O ATOM 299 CB THR A 22 4.553 -2.579 -5.192 1.00 0.00 C ATOM 300 OG1 THR A 22 5.150 -3.862 -5.279 1.00 0.00 O ATOM 301 CG2 THR A 22 5.503 -1.653 -4.425 1.00 0.00 C ATOM 0 H THR A 22 2.761 -3.854 -6.207 1.00 0.00 H new ATOM 0 HA THR A 22 3.430 -3.194 -3.513 1.00 0.00 H new ATOM 0 HB THR A 22 4.379 -2.112 -6.161 1.00 0.00 H new ATOM 0 HG1 THR A 22 6.021 -3.788 -5.723 1.00 0.00 H new ATOM 0 HG21 THR A 22 6.439 -1.555 -4.975 1.00 0.00 H new ATOM 0 HG22 THR A 22 5.043 -0.671 -4.314 1.00 0.00 H new ATOM 0 HG23 THR A 22 5.704 -2.073 -3.440 1.00 0.00 H new ATOM 309 N TYR A 23 2.646 -0.911 -3.033 1.00 0.00 N ATOM 310 CA TYR A 23 2.112 0.363 -2.603 1.00 0.00 C ATOM 311 C TYR A 23 3.294 1.241 -2.202 1.00 0.00 C ATOM 312 O TYR A 23 4.285 0.743 -1.664 1.00 0.00 O ATOM 313 CB TYR A 23 1.159 0.118 -1.427 1.00 0.00 C ATOM 314 CG TYR A 23 -0.126 -0.605 -1.802 1.00 0.00 C ATOM 315 CD1 TYR A 23 -1.209 0.114 -2.346 1.00 0.00 C ATOM 316 CD2 TYR A 23 -0.237 -1.998 -1.623 1.00 0.00 C ATOM 317 CE1 TYR A 23 -2.404 -0.545 -2.686 1.00 0.00 C ATOM 318 CE2 TYR A 23 -1.429 -2.665 -1.958 1.00 0.00 C ATOM 319 CZ TYR A 23 -2.522 -1.940 -2.481 1.00 0.00 C ATOM 320 OH TYR A 23 -3.684 -2.585 -2.785 1.00 0.00 O ATOM 0 H TYR A 23 3.225 -1.351 -2.318 1.00 0.00 H new ATOM 0 HA TYR A 23 1.550 0.864 -3.391 1.00 0.00 H new ATOM 0 HB2 TYR A 23 1.681 -0.464 -0.667 1.00 0.00 H new ATOM 0 HB3 TYR A 23 0.904 1.077 -0.975 1.00 0.00 H new ATOM 0 HD1 TYR A 23 -1.121 1.179 -2.503 1.00 0.00 H new ATOM 0 HD2 TYR A 23 0.598 -2.557 -1.226 1.00 0.00 H new ATOM 0 HE1 TYR A 23 -3.230 0.013 -3.103 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -1.508 -3.733 -1.815 1.00 0.00 H new ATOM 0 HH TYR A 23 -3.591 -3.539 -2.583 1.00 0.00 H new ATOM 330 N SER A 24 3.199 2.550 -2.454 1.00 0.00 N ATOM 331 CA SER A 24 4.270 3.511 -2.207 1.00 0.00 C ATOM 332 C SER A 24 4.663 3.635 -0.734 1.00 0.00 C ATOM 333 O SER A 24 5.754 4.118 -0.465 1.00 0.00 O ATOM 334 CB SER A 24 3.869 4.884 -2.753 1.00 0.00 C ATOM 335 OG SER A 24 3.381 4.761 -4.077 1.00 0.00 O ATOM 0 H SER A 24 2.358 2.976 -2.843 1.00 0.00 H new ATOM 0 HA SER A 24 5.149 3.131 -2.727 1.00 0.00 H new ATOM 0 HB2 SER A 24 3.104 5.328 -2.116 1.00 0.00 H new ATOM 0 HB3 SER A 24 4.728 5.555 -2.735 1.00 0.00 H new ATOM 0 HG SER A 24 3.126 5.645 -4.415 1.00 0.00 H new ATOM 341 N ASN A 25 3.837 3.158 0.203 1.00 0.00 N ATOM 342 CA ASN A 25 4.149 3.016 1.620 1.00 0.00 C ATOM 343 C ASN A 25 3.123 2.073 2.254 1.00 0.00 C ATOM 344 O ASN A 25 2.033 1.901 1.695 1.00 0.00 O ATOM 345 CB ASN A 25 4.196 4.383 2.340 1.00 0.00 C ATOM 346 CG ASN A 25 2.966 5.259 2.161 1.00 0.00 C ATOM 347 OD1 ASN A 25 1.900 4.932 2.670 1.00 0.00 O ATOM 348 ND2 ASN A 25 3.120 6.404 1.507 1.00 0.00 N ATOM 0 H ASN A 25 2.891 2.848 -0.021 1.00 0.00 H new ATOM 0 HA ASN A 25 5.146 2.589 1.727 1.00 0.00 H new ATOM 0 HB2 ASN A 25 4.344 4.208 3.406 1.00 0.00 H new ATOM 0 HB3 ASN A 25 5.067 4.932 1.983 1.00 0.00 H new ATOM 0 HD21 ASN A 25 2.334 7.048 1.414 1.00 0.00 H new ATOM 0 HD22 ASN A 25 4.024 6.640 1.097 1.00 0.00 H new ATOM 355 N PRO A 26 3.441 1.450 3.408 1.00 0.00 N ATOM 356 CA PRO A 26 2.535 0.500 4.043 1.00 0.00 C ATOM 357 C PRO A 26 1.317 1.192 4.655 1.00 0.00 C ATOM 358 O PRO A 26 0.312 0.539 4.935 1.00 0.00 O ATOM 359 CB PRO A 26 3.374 -0.217 5.102 1.00 0.00 C ATOM 360 CG PRO A 26 4.459 0.784 5.471 1.00 0.00 C ATOM 361 CD PRO A 26 4.673 1.577 4.187 1.00 0.00 C ATOM 0 HA PRO A 26 2.123 -0.201 3.317 1.00 0.00 H new ATOM 0 HB2 PRO A 26 2.772 -0.487 5.969 1.00 0.00 H new ATOM 0 HB3 PRO A 26 3.802 -1.140 4.711 1.00 0.00 H new ATOM 0 HG2 PRO A 26 4.146 1.429 6.292 1.00 0.00 H new ATOM 0 HG3 PRO A 26 5.374 0.284 5.789 1.00 0.00 H new ATOM 0 HD2 PRO A 26 4.886 2.623 4.408 1.00 0.00 H new ATOM 0 HD3 PRO A 26 5.526 1.189 3.630 1.00 0.00 H new ATOM 369 N CYS A 27 1.381 2.515 4.829 1.00 0.00 N ATOM 370 CA CYS A 27 0.286 3.275 5.379 1.00 0.00 C ATOM 371 C CYS A 27 -0.847 3.394 4.367 1.00 0.00 C ATOM 372 O CYS A 27 -2.002 3.263 4.746 1.00 0.00 O ATOM 373 CB CYS A 27 0.767 4.655 5.805 1.00 0.00 C ATOM 374 SG CYS A 27 -0.273 5.263 7.152 1.00 0.00 S ATOM 0 H CYS A 27 2.198 3.077 4.589 1.00 0.00 H new ATOM 0 HA CYS A 27 -0.094 2.751 6.256 1.00 0.00 H new ATOM 0 HB2 CYS A 27 1.807 4.606 6.127 1.00 0.00 H new ATOM 0 HB3 CYS A 27 0.727 5.343 4.961 1.00 0.00 H new ATOM 379 N MET A 28 -0.535 3.604 3.084 1.00 0.00 N ATOM 380 CA MET A 28 -1.503 3.654 2.004 1.00 0.00 C ATOM 381 C MET A 28 -2.212 2.312 1.896 1.00 0.00 C ATOM 382 O MET A 28 -3.430 2.248 1.747 1.00 0.00 O ATOM 383 CB MET A 28 -0.745 3.932 0.706 1.00 0.00 C ATOM 384 CG MET A 28 -1.628 3.680 -0.509 1.00 0.00 C ATOM 385 SD MET A 28 -1.255 4.639 -2.002 1.00 0.00 S ATOM 386 CE MET A 28 0.376 3.994 -2.419 1.00 0.00 C ATOM 0 H MET A 28 0.425 3.747 2.769 1.00 0.00 H new ATOM 0 HA MET A 28 -2.242 4.433 2.191 1.00 0.00 H new ATOM 0 HB2 MET A 28 -0.397 4.965 0.699 1.00 0.00 H new ATOM 0 HB3 MET A 28 0.140 3.297 0.655 1.00 0.00 H new ATOM 0 HG2 MET A 28 -1.566 2.621 -0.761 1.00 0.00 H new ATOM 0 HG3 MET A 28 -2.661 3.880 -0.226 1.00 0.00 H new ATOM 0 HE1 MET A 28 0.796 4.571 -3.243 1.00 0.00 H new ATOM 0 HE2 MET A 28 1.031 4.071 -1.551 1.00 0.00 H new ATOM 0 HE3 MET A 28 0.289 2.949 -2.716 1.00 0.00 H new ATOM 396 N LEU A 29 -1.416 1.247 1.954 1.00 0.00 N ATOM 397 CA LEU A 29 -1.918 -0.118 1.979 1.00 0.00 C ATOM 398 C LEU A 29 -2.894 -0.264 3.131 1.00 0.00 C ATOM 399 O LEU A 29 -4.074 -0.518 2.929 1.00 0.00 O ATOM 400 CB LEU A 29 -0.732 -1.088 2.060 1.00 0.00 C ATOM 401 CG LEU A 29 -0.817 -2.575 2.381 1.00 0.00 C ATOM 402 CD1 LEU A 29 0.564 -3.209 2.162 1.00 0.00 C ATOM 403 CD2 LEU A 29 -1.302 -2.955 3.790 1.00 0.00 C ATOM 0 H LEU A 29 -0.398 1.311 1.985 1.00 0.00 H new ATOM 0 HA LEU A 29 -2.463 -0.359 1.066 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -0.230 -1.023 1.094 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -0.054 -0.664 2.801 1.00 0.00 H new ATOM 0 HG LEU A 29 -1.584 -2.954 1.706 1.00 0.00 H new ATOM 0 HD11 LEU A 29 0.516 -4.274 2.389 1.00 0.00 H new ATOM 0 HD12 LEU A 29 0.867 -3.073 1.124 1.00 0.00 H new ATOM 0 HD13 LEU A 29 1.292 -2.731 2.818 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -1.317 -4.040 3.889 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -0.627 -2.532 4.534 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -2.307 -2.562 3.947 1.00 0.00 H new ATOM 415 N THR A 30 -2.415 -0.099 4.354 1.00 0.00 N ATOM 416 CA THR A 30 -3.275 -0.336 5.510 1.00 0.00 C ATOM 417 C THR A 30 -4.488 0.612 5.506 1.00 0.00 C ATOM 418 O THR A 30 -5.582 0.195 5.883 1.00 0.00 O ATOM 419 CB THR A 30 -2.442 -0.291 6.789 1.00 0.00 C ATOM 420 OG1 THR A 30 -2.761 -1.383 7.626 1.00 0.00 O ATOM 421 CG2 THR A 30 -2.600 1.023 7.532 1.00 0.00 C ATOM 0 H THR A 30 -1.462 0.190 4.573 1.00 0.00 H new ATOM 0 HA THR A 30 -3.704 -1.336 5.456 1.00 0.00 H new ATOM 0 HB THR A 30 -1.395 -0.366 6.496 1.00 0.00 H new ATOM 0 HG1 THR A 30 -2.218 -1.341 8.440 1.00 0.00 H new ATOM 0 HG21 THR A 30 -1.989 1.007 8.434 1.00 0.00 H new ATOM 0 HG22 THR A 30 -2.279 1.844 6.891 1.00 0.00 H new ATOM 0 HG23 THR A 30 -3.646 1.163 7.805 1.00 0.00 H new ATOM 429 N CYS A 31 -4.319 1.853 5.027 1.00 0.00 N ATOM 430 CA CYS A 31 -5.382 2.781 4.762 1.00 0.00 C ATOM 431 C CYS A 31 -6.438 2.082 3.919 1.00 0.00 C ATOM 432 O CYS A 31 -7.502 1.764 4.429 1.00 0.00 O ATOM 433 CB CYS A 31 -4.871 4.056 4.062 1.00 0.00 C ATOM 434 SG CYS A 31 -6.140 5.068 3.241 1.00 0.00 S ATOM 0 H CYS A 31 -3.397 2.233 4.812 1.00 0.00 H new ATOM 0 HA CYS A 31 -5.816 3.102 5.709 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -4.361 4.674 4.801 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -4.127 3.767 3.320 1.00 0.00 H new ATOM 439 N ALA A 32 -6.098 1.781 2.662 1.00 0.00 N ATOM 440 CA ALA A 32 -6.881 1.017 1.698 1.00 0.00 C ATOM 441 C ALA A 32 -7.575 -0.168 2.345 1.00 0.00 C ATOM 442 O ALA A 32 -8.761 -0.393 2.133 1.00 0.00 O ATOM 443 CB ALA A 32 -6.002 0.577 0.542 1.00 0.00 C ATOM 0 H ALA A 32 -5.208 2.087 2.269 1.00 0.00 H new ATOM 0 HA ALA A 32 -7.665 1.667 1.311 1.00 0.00 H new ATOM 0 HB1 ALA A 32 -6.597 0.007 -0.172 1.00 0.00 H new ATOM 0 HB2 ALA A 32 -5.585 1.454 0.048 1.00 0.00 H new ATOM 0 HB3 ALA A 32 -5.192 -0.047 0.918 1.00 0.00 H new ATOM 449 N LYS A 33 -6.793 -0.979 3.048 1.00 0.00 N ATOM 450 CA LYS A 33 -7.220 -2.174 3.749 1.00 0.00 C ATOM 451 C LYS A 33 -8.438 -1.883 4.607 1.00 0.00 C ATOM 452 O LYS A 33 -9.507 -2.447 4.377 1.00 0.00 O ATOM 453 CB LYS A 33 -6.047 -2.744 4.545 1.00 0.00 C ATOM 454 CG LYS A 33 -6.388 -4.143 5.030 1.00 0.00 C ATOM 455 CD LYS A 33 -5.176 -4.775 5.684 1.00 0.00 C ATOM 456 CE LYS A 33 -5.652 -5.968 6.511 1.00 0.00 C ATOM 457 NZ LYS A 33 -6.194 -5.576 7.831 1.00 0.00 N ATOM 0 H LYS A 33 -5.792 -0.808 3.147 1.00 0.00 H new ATOM 0 HA LYS A 33 -7.528 -2.937 3.034 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -5.153 -2.772 3.923 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -5.824 -2.099 5.395 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -7.213 -4.099 5.741 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -6.721 -4.756 4.192 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -4.460 -5.097 4.928 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -4.665 -4.051 6.319 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -6.419 -6.506 5.954 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -4.821 -6.658 6.656 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -6.469 -6.428 8.360 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -5.468 -5.057 8.364 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -7.027 -4.967 7.698 1.00 0.00 H new ATOM 471 N HIS A 34 -8.266 -0.980 5.569 1.00 0.00 N ATOM 472 CA HIS A 34 -9.331 -0.525 6.439 1.00 0.00 C ATOM 473 C HIS A 34 -10.400 0.271 5.689 1.00 0.00 C ATOM 474 O HIS A 34 -11.533 0.347 6.163 1.00 0.00 O ATOM 475 CB HIS A 34 -8.706 0.328 7.543 1.00 0.00 C ATOM 476 CG HIS A 34 -8.107 -0.530 8.634 1.00 0.00 C ATOM 477 ND1 HIS A 34 -8.773 -1.004 9.743 1.00 0.00 N ATOM 478 CD2 HIS A 34 -6.850 -1.080 8.645 1.00 0.00 C ATOM 479 CE1 HIS A 34 -7.930 -1.819 10.403 1.00 0.00 C ATOM 480 NE2 HIS A 34 -6.753 -1.913 9.764 1.00 0.00 N ATOM 0 H HIS A 34 -7.366 -0.541 5.764 1.00 0.00 H new ATOM 0 HA HIS A 34 -9.837 -1.394 6.859 1.00 0.00 H new ATOM 0 HB2 HIS A 34 -7.933 0.968 7.117 1.00 0.00 H new ATOM 0 HB3 HIS A 34 -9.464 0.985 7.970 1.00 0.00 H new ATOM 0 HD2 HIS A 34 -6.072 -0.901 7.917 1.00 0.00 H new ATOM 0 HE1 HIS A 34 -8.168 -2.330 11.324 1.00 0.00 H new ATOM 0 HE2 HIS A 34 -5.950 -2.478 10.039 1.00 0.00 H new ATOM 488 N GLU A 35 -10.047 0.879 4.554 1.00 0.00 N ATOM 489 CA GLU A 35 -10.972 1.733 3.810 1.00 0.00 C ATOM 490 C GLU A 35 -11.967 0.866 3.014 1.00 0.00 C ATOM 491 O GLU A 35 -13.174 1.069 3.114 1.00 0.00 O ATOM 492 CB GLU A 35 -10.181 2.769 2.982 1.00 0.00 C ATOM 493 CG GLU A 35 -10.847 4.115 2.670 1.00 0.00 C ATOM 494 CD GLU A 35 -11.375 4.246 1.239 1.00 0.00 C ATOM 495 OE1 GLU A 35 -11.976 3.270 0.743 1.00 0.00 O ATOM 496 OE2 GLU A 35 -11.151 5.340 0.671 1.00 0.00 O ATOM 0 H GLU A 35 -9.123 0.794 4.130 1.00 0.00 H new ATOM 0 HA GLU A 35 -11.592 2.323 4.485 1.00 0.00 H new ATOM 0 HB2 GLU A 35 -9.249 2.974 3.509 1.00 0.00 H new ATOM 0 HB3 GLU A 35 -9.915 2.303 2.034 1.00 0.00 H new ATOM 0 HG2 GLU A 35 -11.674 4.266 3.364 1.00 0.00 H new ATOM 0 HG3 GLU A 35 -10.127 4.913 2.853 1.00 0.00 H new ATOM 503 N GLY A 36 -11.493 -0.164 2.302 1.00 0.00 N ATOM 504 CA GLY A 36 -12.339 -1.020 1.476 1.00 0.00 C ATOM 505 C GLY A 36 -11.687 -2.322 1.000 1.00 0.00 C ATOM 506 O GLY A 36 -12.181 -2.904 0.036 1.00 0.00 O ATOM 0 H GLY A 36 -10.507 -0.424 2.286 1.00 0.00 H new ATOM 0 HA2 GLY A 36 -13.238 -1.268 2.041 1.00 0.00 H new ATOM 0 HA3 GLY A 36 -12.659 -0.452 0.602 1.00 0.00 H new ATOM 510 N ASN A 37 -10.599 -2.794 1.627 1.00 0.00 N ATOM 511 CA ASN A 37 -9.862 -3.978 1.177 1.00 0.00 C ATOM 512 C ASN A 37 -9.568 -4.903 2.364 1.00 0.00 C ATOM 513 O ASN A 37 -8.406 -5.095 2.692 1.00 0.00 O ATOM 514 CB ASN A 37 -8.567 -3.539 0.442 1.00 0.00 C ATOM 515 CG ASN A 37 -8.101 -4.545 -0.595 1.00 0.00 C ATOM 516 OD1 ASN A 37 -8.486 -5.707 -0.586 1.00 0.00 O ATOM 517 ND2 ASN A 37 -7.230 -4.098 -1.489 1.00 0.00 N ATOM 0 H ASN A 37 -10.206 -2.362 2.463 1.00 0.00 H new ATOM 0 HA ASN A 37 -10.470 -4.544 0.471 1.00 0.00 H new ATOM 0 HB2 ASN A 37 -8.740 -2.579 -0.044 1.00 0.00 H new ATOM 0 HB3 ASN A 37 -7.774 -3.387 1.174 1.00 0.00 H new ATOM 0 HD21 ASN A 37 -6.859 -4.729 -2.199 1.00 0.00 H new ATOM 0 HD22 ASN A 37 -6.931 -3.123 -1.467 1.00 0.00 H new ATOM 524 N PRO A 38 -10.557 -5.521 3.035 1.00 0.00 N ATOM 525 CA PRO A 38 -10.275 -6.350 4.213 1.00 0.00 C ATOM 526 C PRO A 38 -9.373 -7.555 3.887 1.00 0.00 C ATOM 527 O PRO A 38 -8.728 -8.100 4.779 1.00 0.00 O ATOM 528 CB PRO A 38 -11.647 -6.773 4.745 1.00 0.00 C ATOM 529 CG PRO A 38 -12.542 -6.720 3.505 1.00 0.00 C ATOM 530 CD PRO A 38 -11.972 -5.544 2.711 1.00 0.00 C ATOM 0 HA PRO A 38 -9.710 -5.795 4.962 1.00 0.00 H new ATOM 0 HB2 PRO A 38 -11.619 -7.773 5.177 1.00 0.00 H new ATOM 0 HB3 PRO A 38 -12.001 -6.098 5.525 1.00 0.00 H new ATOM 0 HG2 PRO A 38 -12.497 -7.649 2.936 1.00 0.00 H new ATOM 0 HG3 PRO A 38 -13.587 -6.558 3.770 1.00 0.00 H new ATOM 0 HD2 PRO A 38 -12.129 -5.677 1.641 1.00 0.00 H new ATOM 0 HD3 PRO A 38 -12.456 -4.608 2.990 1.00 0.00 H new ATOM 538 N ASP A 39 -9.317 -7.926 2.605 1.00 0.00 N ATOM 539 CA ASP A 39 -8.506 -8.970 1.995 1.00 0.00 C ATOM 540 C ASP A 39 -7.042 -8.562 1.764 1.00 0.00 C ATOM 541 O ASP A 39 -6.181 -9.433 1.620 1.00 0.00 O ATOM 542 CB ASP A 39 -9.159 -9.299 0.640 1.00 0.00 C ATOM 543 CG ASP A 39 -9.890 -10.640 0.696 1.00 0.00 C ATOM 544 OD1 ASP A 39 -11.076 -10.619 1.095 1.00 0.00 O ATOM 545 OD2 ASP A 39 -9.256 -11.664 0.364 1.00 0.00 O ATOM 0 H ASP A 39 -9.894 -7.456 1.908 1.00 0.00 H new ATOM 0 HA ASP A 39 -8.474 -9.823 2.673 1.00 0.00 H new ATOM 0 HB2 ASP A 39 -9.860 -8.510 0.369 1.00 0.00 H new ATOM 0 HB3 ASP A 39 -8.396 -9.329 -0.138 1.00 0.00 H new ATOM 550 N LEU A 40 -6.737 -7.259 1.691 1.00 0.00 N ATOM 551 CA LEU A 40 -5.368 -6.776 1.667 1.00 0.00 C ATOM 552 C LEU A 40 -4.765 -7.098 3.014 1.00 0.00 C ATOM 553 O LEU A 40 -5.475 -7.151 4.012 1.00 0.00 O ATOM 554 CB LEU A 40 -5.389 -5.278 1.311 1.00 0.00 C ATOM 555 CG LEU A 40 -4.186 -4.407 1.667 1.00 0.00 C ATOM 556 CD1 LEU A 40 -2.843 -4.908 1.154 1.00 0.00 C ATOM 557 CD2 LEU A 40 -4.346 -2.956 1.178 1.00 0.00 C ATOM 0 H LEU A 40 -7.438 -6.519 1.647 1.00 0.00 H new ATOM 0 HA LEU A 40 -4.745 -7.253 0.910 1.00 0.00 H new ATOM 0 HB2 LEU A 40 -5.543 -5.199 0.235 1.00 0.00 H new ATOM 0 HB3 LEU A 40 -6.264 -4.840 1.791 1.00 0.00 H new ATOM 0 HG LEU A 40 -4.174 -4.460 2.756 1.00 0.00 H new ATOM 0 HD11 LEU A 40 -2.056 -4.219 1.461 1.00 0.00 H new ATOM 0 HD12 LEU A 40 -2.641 -5.896 1.567 1.00 0.00 H new ATOM 0 HD13 LEU A 40 -2.869 -4.968 0.066 1.00 0.00 H new ATOM 0 HD21 LEU A 40 -3.464 -2.379 1.456 1.00 0.00 H new ATOM 0 HD22 LEU A 40 -4.458 -2.948 0.094 1.00 0.00 H new ATOM 0 HD23 LEU A 40 -5.230 -2.513 1.637 1.00 0.00 H new ATOM 569 N VAL A 41 -3.453 -7.283 3.050 1.00 0.00 N ATOM 570 CA VAL A 41 -2.664 -7.495 4.238 1.00 0.00 C ATOM 571 C VAL A 41 -1.254 -6.972 3.991 1.00 0.00 C ATOM 572 O VAL A 41 -0.779 -6.942 2.850 1.00 0.00 O ATOM 573 CB VAL A 41 -2.636 -8.994 4.571 1.00 0.00 C ATOM 574 CG1 VAL A 41 -4.008 -9.526 4.968 1.00 0.00 C ATOM 575 CG2 VAL A 41 -2.122 -9.847 3.411 1.00 0.00 C ATOM 0 H VAL A 41 -2.887 -7.288 2.201 1.00 0.00 H new ATOM 0 HA VAL A 41 -3.099 -6.961 5.083 1.00 0.00 H new ATOM 0 HB VAL A 41 -1.950 -9.075 5.414 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -3.934 -10.590 5.193 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -4.364 -8.992 5.849 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -4.708 -9.377 4.146 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -2.124 -10.897 3.703 1.00 0.00 H new ATOM 0 HG22 VAL A 41 -2.769 -9.710 2.544 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -1.106 -9.543 3.158 1.00 0.00 H new ATOM 585 N GLN A 42 -0.562 -6.632 5.078 1.00 0.00 N ATOM 586 CA GLN A 42 0.875 -6.464 5.065 1.00 0.00 C ATOM 587 C GLN A 42 1.492 -7.866 4.985 1.00 0.00 C ATOM 588 O GLN A 42 1.832 -8.449 6.012 1.00 0.00 O ATOM 589 CB GLN A 42 1.301 -5.678 6.320 1.00 0.00 C ATOM 590 CG GLN A 42 2.691 -5.046 6.161 1.00 0.00 C ATOM 591 CD GLN A 42 2.633 -3.822 5.249 1.00 0.00 C ATOM 592 OE1 GLN A 42 1.903 -2.877 5.516 1.00 0.00 O ATOM 593 NE2 GLN A 42 3.372 -3.812 4.151 1.00 0.00 N ATOM 0 H GLN A 42 -0.990 -6.467 5.989 1.00 0.00 H new ATOM 0 HA GLN A 42 1.224 -5.887 4.209 1.00 0.00 H new ATOM 0 HB2 GLN A 42 0.569 -4.896 6.524 1.00 0.00 H new ATOM 0 HB3 GLN A 42 1.303 -6.345 7.182 1.00 0.00 H new ATOM 0 HG2 GLN A 42 3.078 -4.758 7.139 1.00 0.00 H new ATOM 0 HG3 GLN A 42 3.383 -5.780 5.748 1.00 0.00 H new ATOM 0 HE21 GLN A 42 3.978 -4.604 3.937 1.00 0.00 H new ATOM 0 HE22 GLN A 42 3.336 -3.012 3.519 1.00 0.00 H new ATOM 602 N VAL A 43 1.616 -8.421 3.773 1.00 0.00 N ATOM 603 CA VAL A 43 2.338 -9.671 3.541 1.00 0.00 C ATOM 604 C VAL A 43 3.746 -9.577 4.108 1.00 0.00 C ATOM 605 O VAL A 43 4.178 -10.443 4.865 1.00 0.00 O ATOM 606 CB VAL A 43 2.395 -10.098 2.059 1.00 0.00 C ATOM 607 CG1 VAL A 43 1.156 -10.906 1.719 1.00 0.00 C ATOM 608 CG2 VAL A 43 2.462 -8.926 1.064 1.00 0.00 C ATOM 0 H VAL A 43 1.217 -8.013 2.927 1.00 0.00 H new ATOM 0 HA VAL A 43 1.771 -10.445 4.059 1.00 0.00 H new ATOM 0 HB VAL A 43 3.315 -10.673 1.957 1.00 0.00 H new ATOM 0 HG11 VAL A 43 1.195 -11.208 0.672 1.00 0.00 H new ATOM 0 HG12 VAL A 43 1.115 -11.793 2.352 1.00 0.00 H new ATOM 0 HG13 VAL A 43 0.267 -10.298 1.888 1.00 0.00 H new ATOM 0 HG21 VAL A 43 2.499 -9.314 0.046 1.00 0.00 H new ATOM 0 HG22 VAL A 43 1.578 -8.299 1.181 1.00 0.00 H new ATOM 0 HG23 VAL A 43 3.356 -8.334 1.259 1.00 0.00 H new ATOM 618 N HIS A 44 4.432 -8.495 3.743 1.00 0.00 N ATOM 619 CA HIS A 44 5.652 -8.015 4.346 1.00 0.00 C ATOM 620 C HIS A 44 5.764 -6.530 3.967 1.00 0.00 C ATOM 621 O HIS A 44 4.810 -5.981 3.413 1.00 0.00 O ATOM 622 CB HIS A 44 6.828 -8.924 3.941 1.00 0.00 C ATOM 623 CG HIS A 44 7.612 -8.594 2.695 1.00 0.00 C ATOM 624 ND1 HIS A 44 7.108 -8.230 1.467 1.00 0.00 N ATOM 625 CD2 HIS A 44 8.970 -8.718 2.563 1.00 0.00 C ATOM 626 CE1 HIS A 44 8.147 -8.133 0.618 1.00 0.00 C ATOM 627 NE2 HIS A 44 9.302 -8.418 1.242 1.00 0.00 N ATOM 0 H HIS A 44 4.124 -7.902 2.972 1.00 0.00 H new ATOM 0 HA HIS A 44 5.663 -8.066 5.435 1.00 0.00 H new ATOM 0 HB2 HIS A 44 7.529 -8.946 4.775 1.00 0.00 H new ATOM 0 HB3 HIS A 44 6.438 -9.935 3.826 1.00 0.00 H new ATOM 0 HD2 HIS A 44 9.661 -8.999 3.344 1.00 0.00 H new ATOM 0 HE1 HIS A 44 8.064 -7.863 -0.424 1.00 0.00 H new ATOM 0 HE2 HIS A 44 10.236 -8.415 0.831 1.00 0.00 H new ATOM 635 N GLU A 45 6.869 -5.863 4.303 1.00 0.00 N ATOM 636 CA GLU A 45 7.238 -4.533 3.805 1.00 0.00 C ATOM 637 C GLU A 45 7.642 -4.691 2.315 1.00 0.00 C ATOM 638 O GLU A 45 6.903 -5.318 1.563 1.00 0.00 O ATOM 639 CB GLU A 45 8.339 -3.986 4.741 1.00 0.00 C ATOM 640 CG GLU A 45 8.509 -2.463 4.675 1.00 0.00 C ATOM 641 CD GLU A 45 9.578 -1.969 5.648 1.00 0.00 C ATOM 642 OE1 GLU A 45 10.764 -2.260 5.378 1.00 0.00 O ATOM 643 OE2 GLU A 45 9.193 -1.311 6.640 1.00 0.00 O ATOM 0 H GLU A 45 7.557 -6.245 4.952 1.00 0.00 H new ATOM 0 HA GLU A 45 6.431 -3.801 3.822 1.00 0.00 H new ATOM 0 HB2 GLU A 45 8.106 -4.272 5.767 1.00 0.00 H new ATOM 0 HB3 GLU A 45 9.287 -4.459 4.486 1.00 0.00 H new ATOM 0 HG2 GLU A 45 8.778 -2.171 3.660 1.00 0.00 H new ATOM 0 HG3 GLU A 45 7.559 -1.981 4.904 1.00 0.00 H new ATOM 650 N GLY A 46 8.721 -4.036 1.865 1.00 0.00 N ATOM 651 CA GLY A 46 9.540 -4.341 0.682 1.00 0.00 C ATOM 652 C GLY A 46 8.819 -4.522 -0.665 1.00 0.00 C ATOM 653 O GLY A 46 8.046 -5.460 -0.839 1.00 0.00 O ATOM 0 H GLY A 46 9.072 -3.214 2.357 1.00 0.00 H new ATOM 0 HA2 GLY A 46 10.270 -3.540 0.565 1.00 0.00 H new ATOM 0 HA3 GLY A 46 10.098 -5.254 0.888 1.00 0.00 H new ATOM 657 N PRO A 47 9.062 -3.667 -1.669 1.00 0.00 N ATOM 658 CA PRO A 47 8.247 -3.653 -2.873 1.00 0.00 C ATOM 659 C PRO A 47 8.478 -4.891 -3.749 1.00 0.00 C ATOM 660 O PRO A 47 9.614 -5.204 -4.102 1.00 0.00 O ATOM 661 CB PRO A 47 8.639 -2.358 -3.567 1.00 0.00 C ATOM 662 CG PRO A 47 10.105 -2.170 -3.194 1.00 0.00 C ATOM 663 CD PRO A 47 10.145 -2.697 -1.763 1.00 0.00 C ATOM 0 HA PRO A 47 7.180 -3.692 -2.653 1.00 0.00 H new ATOM 0 HB2 PRO A 47 8.508 -2.428 -4.647 1.00 0.00 H new ATOM 0 HB3 PRO A 47 8.030 -1.521 -3.225 1.00 0.00 H new ATOM 0 HG2 PRO A 47 10.768 -2.731 -3.853 1.00 0.00 H new ATOM 0 HG3 PRO A 47 10.409 -1.125 -3.251 1.00 0.00 H new ATOM 0 HD2 PRO A 47 11.106 -3.161 -1.544 1.00 0.00 H new ATOM 0 HD3 PRO A 47 10.010 -1.889 -1.044 1.00 0.00 H new ATOM 671 N CYS A 48 7.391 -5.584 -4.114 1.00 0.00 N ATOM 672 CA CYS A 48 7.447 -6.704 -5.055 1.00 0.00 C ATOM 673 C CYS A 48 7.673 -6.235 -6.498 1.00 0.00 C ATOM 674 O CYS A 48 8.219 -6.995 -7.292 1.00 0.00 O ATOM 675 CB CYS A 48 6.150 -7.516 -4.982 1.00 0.00 C ATOM 676 SG CYS A 48 6.001 -8.630 -3.560 1.00 0.00 S ATOM 0 H CYS A 48 6.454 -5.383 -3.766 1.00 0.00 H new ATOM 0 HA CYS A 48 8.295 -7.326 -4.767 1.00 0.00 H new ATOM 0 HB2 CYS A 48 5.309 -6.823 -4.967 1.00 0.00 H new ATOM 0 HB3 CYS A 48 6.060 -8.106 -5.894 1.00 0.00 H new