USER MOD reduce.3.24.130724 H: found=0, std=0, add=246, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 246 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 19 SER OG : rot 89:sc= 0.791 USER MOD Set 1.2: A 21 SER OG : rot 180:sc= 0.513 USER MOD Single : A 1 SER N :NH3+ -131:sc= -3.07! (180deg=-6.62!) USER MOD Single : A 1 SER OG : rot 180:sc= 0 USER MOD Single : A 3 THR OG1 : rot 180:sc= 0.203 USER MOD Single : A 7 SER OG : rot 34:sc= 0.662 USER MOD Single : A 9 GLN :FLIP amide:sc= -0.234 F(o=-1.3,f=-0.23) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 ASN : amide:sc= -3.98! C(o=-4!,f=-11!) USER MOD Single : A 16 ASN : amide:sc= -1.37 K(o=-1.4,f=-2.1!) USER MOD Single : A 20 GLN : amide:sc= -0.0359 X(o=-0.036,f=-0.43) USER MOD Single : A 23 THR OG1 : rot 180:sc= -0.579! USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 ASN : amide:sc= -6.24! C(o=-6.2!,f=-9.1!) USER MOD Single : A 29 ASN : amide:sc= -0.122 K(o=-0.12,f=-1.1!) USER MOD Single : A 31 ASN : amide:sc= -0.283 K(o=-0.28,f=-2.3!) USER MOD Single : A 32 THR OG1 : rot 0:sc= 0.357 USER MOD Single : A 34 LYS NZ :NH3+ -165:sc= -0.0115 (180deg=-0.126) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 1.528 -1.498 -8.502 1.00 1.00 N ATOM 2 CA SER A 1 1.470 -0.241 -7.706 1.00 1.00 C ATOM 3 C SER A 1 2.055 -0.472 -6.318 1.00 1.00 C ATOM 4 O SER A 1 2.922 0.276 -5.866 1.00 1.00 O ATOM 5 CB SER A 1 0.032 0.258 -7.581 1.00 1.00 C ATOM 6 OG SER A 1 -0.232 0.687 -6.252 1.00 1.00 O ATOM 0 H1 SER A 1 1.939 -1.299 -9.436 1.00 1.00 H new ATOM 0 H2 SER A 1 2.118 -2.196 -8.006 1.00 1.00 H new ATOM 0 H3 SER A 1 0.567 -1.878 -8.621 1.00 1.00 H new ATOM 0 HA SER A 1 2.057 0.517 -8.225 1.00 1.00 H new ATOM 0 HB2 SER A 1 -0.135 1.082 -8.275 1.00 1.00 H new ATOM 0 HB3 SER A 1 -0.660 -0.537 -7.857 1.00 1.00 H new ATOM 0 HG SER A 1 -1.157 1.005 -6.189 1.00 1.00 H new ATOM 14 N PRO A 2 1.582 -1.518 -5.625 1.00 1.00 N ATOM 15 CA PRO A 2 2.054 -1.856 -4.276 1.00 1.00 C ATOM 16 C PRO A 2 3.411 -2.552 -4.297 1.00 1.00 C ATOM 17 O PRO A 2 3.491 -3.781 -4.318 1.00 1.00 O ATOM 18 CB PRO A 2 0.978 -2.786 -3.734 1.00 1.00 C ATOM 19 CG PRO A 2 0.329 -3.395 -4.936 1.00 1.00 C ATOM 20 CD PRO A 2 0.549 -2.452 -6.097 1.00 1.00 C ATOM 0 HA PRO A 2 2.201 -0.966 -3.664 1.00 1.00 H new ATOM 0 HB2 PRO A 2 1.410 -3.553 -3.091 1.00 1.00 H new ATOM 0 HB3 PRO A 2 0.253 -2.238 -3.133 1.00 1.00 H new ATOM 0 HG2 PRO A 2 0.759 -4.373 -5.150 1.00 1.00 H new ATOM 0 HG3 PRO A 2 -0.736 -3.546 -4.761 1.00 1.00 H new ATOM 0 HD2 PRO A 2 0.877 -2.989 -6.987 1.00 1.00 H new ATOM 0 HD3 PRO A 2 -0.369 -1.927 -6.361 1.00 1.00 H new ATOM 28 N THR A 3 4.475 -1.757 -4.289 1.00 1.00 N ATOM 29 CA THR A 3 5.835 -2.286 -4.301 1.00 1.00 C ATOM 30 C THR A 3 6.683 -1.565 -3.262 1.00 1.00 C ATOM 31 O THR A 3 6.156 -1.027 -2.287 1.00 1.00 O ATOM 32 CB THR A 3 6.445 -2.119 -5.693 1.00 1.00 C ATOM 33 OG1 THR A 3 7.519 -3.032 -5.867 1.00 1.00 O ATOM 34 CG2 THR A 3 6.933 -0.689 -5.907 1.00 1.00 C ATOM 0 H THR A 3 4.422 -0.738 -4.274 1.00 1.00 H new ATOM 0 HA THR A 3 5.808 -3.347 -4.054 1.00 1.00 H new ATOM 0 HB THR A 3 5.672 -2.330 -6.432 1.00 1.00 H new ATOM 0 HG1 THR A 3 7.903 -2.919 -6.762 1.00 1.00 H new ATOM 0 HG21 THR A 3 7.363 -0.597 -6.905 1.00 1.00 H new ATOM 0 HG22 THR A 3 6.094 0.000 -5.808 1.00 1.00 H new ATOM 0 HG23 THR A 3 7.691 -0.448 -5.162 1.00 1.00 H new ATOM 42 N CYS A 4 7.996 -1.548 -3.470 1.00 1.00 N ATOM 43 CA CYS A 4 8.903 -0.884 -2.545 1.00 1.00 C ATOM 44 C CYS A 4 8.525 0.584 -2.408 1.00 1.00 C ATOM 45 O CYS A 4 7.946 1.170 -3.321 1.00 1.00 O ATOM 46 CB CYS A 4 10.338 -1.010 -3.047 1.00 1.00 C ATOM 47 SG CYS A 4 10.579 -0.220 -4.648 1.00 1.00 S ATOM 0 H CYS A 4 8.453 -1.986 -4.270 1.00 1.00 H new ATOM 0 HA CYS A 4 8.826 -1.360 -1.567 1.00 1.00 H new ATOM 0 HB2 CYS A 4 11.015 -0.563 -2.319 1.00 1.00 H new ATOM 0 HB3 CYS A 4 10.602 -2.065 -3.122 1.00 1.00 H new ATOM 52 N ILE A 5 8.853 1.173 -1.264 1.00 1.00 N ATOM 53 CA ILE A 5 8.545 2.577 -1.008 1.00 1.00 C ATOM 54 C ILE A 5 9.564 3.469 -1.696 1.00 1.00 C ATOM 55 O ILE A 5 10.709 3.562 -1.266 1.00 1.00 O ATOM 56 CB ILE A 5 8.560 2.843 0.492 1.00 1.00 C ATOM 57 CG1 ILE A 5 7.432 2.075 1.178 1.00 1.00 C ATOM 58 CG2 ILE A 5 8.437 4.337 0.778 1.00 1.00 C ATOM 59 CD1 ILE A 5 7.981 0.953 2.051 1.00 1.00 C ATOM 0 H ILE A 5 9.333 0.701 -0.498 1.00 1.00 H new ATOM 0 HA ILE A 5 7.554 2.799 -1.404 1.00 1.00 H new ATOM 0 HB ILE A 5 9.513 2.496 0.892 1.00 1.00 H new ATOM 0 HG12 ILE A 5 6.842 2.759 1.788 1.00 1.00 H new ATOM 0 HG13 ILE A 5 6.762 1.659 0.426 1.00 1.00 H new ATOM 0 HG21 ILE A 5 8.450 4.504 1.855 1.00 1.00 H new ATOM 0 HG22 ILE A 5 9.273 4.865 0.319 1.00 1.00 H new ATOM 0 HG23 ILE A 5 7.500 4.711 0.364 1.00 1.00 H new ATOM 0 HD11 ILE A 5 7.155 0.424 2.526 1.00 1.00 H new ATOM 0 HD12 ILE A 5 8.550 0.257 1.434 1.00 1.00 H new ATOM 0 HD13 ILE A 5 8.631 1.374 2.818 1.00 1.00 H new ATOM 71 N PRO A 6 9.153 4.154 -2.768 1.00 1.00 N ATOM 72 CA PRO A 6 10.043 5.054 -3.514 1.00 1.00 C ATOM 73 C PRO A 6 10.393 6.299 -2.714 1.00 1.00 C ATOM 74 O PRO A 6 9.711 6.639 -1.754 1.00 1.00 O ATOM 75 CB PRO A 6 9.246 5.408 -4.763 1.00 1.00 C ATOM 76 CG PRO A 6 7.816 5.206 -4.388 1.00 1.00 C ATOM 77 CD PRO A 6 7.794 4.129 -3.330 1.00 1.00 C ATOM 0 HA PRO A 6 11.001 4.587 -3.742 1.00 1.00 H new ATOM 0 HB2 PRO A 6 9.431 6.438 -5.069 1.00 1.00 H new ATOM 0 HB3 PRO A 6 9.526 4.771 -5.602 1.00 1.00 H new ATOM 0 HG2 PRO A 6 7.381 6.131 -4.008 1.00 1.00 H new ATOM 0 HG3 PRO A 6 7.227 4.909 -5.255 1.00 1.00 H new ATOM 0 HD2 PRO A 6 7.043 4.334 -2.567 1.00 1.00 H new ATOM 0 HD3 PRO A 6 7.557 3.155 -3.757 1.00 1.00 H new ATOM 85 N SER A 7 11.468 6.964 -3.112 1.00 1.00 N ATOM 86 CA SER A 7 11.925 8.174 -2.432 1.00 1.00 C ATOM 87 C SER A 7 10.799 9.198 -2.330 1.00 1.00 C ATOM 88 O SER A 7 10.287 9.676 -3.342 1.00 1.00 O ATOM 89 CB SER A 7 13.102 8.779 -3.189 1.00 1.00 C ATOM 90 OG SER A 7 12.724 9.092 -4.522 1.00 1.00 O ATOM 0 H SER A 7 12.045 6.687 -3.906 1.00 1.00 H new ATOM 0 HA SER A 7 12.239 7.904 -1.424 1.00 1.00 H new ATOM 0 HB2 SER A 7 13.446 9.680 -2.680 1.00 1.00 H new ATOM 0 HB3 SER A 7 13.937 8.079 -3.196 1.00 1.00 H new ATOM 0 HG SER A 7 11.784 9.368 -4.539 1.00 1.00 H new ATOM 96 N GLY A 8 10.422 9.540 -1.099 1.00 1.00 N ATOM 97 CA GLY A 8 9.363 10.520 -0.862 1.00 1.00 C ATOM 98 C GLY A 8 8.172 9.890 -0.148 1.00 1.00 C ATOM 99 O GLY A 8 7.405 10.576 0.527 1.00 1.00 O ATOM 0 H GLY A 8 10.834 9.153 -0.250 1.00 1.00 H new ATOM 0 HA2 GLY A 8 9.754 11.343 -0.264 1.00 1.00 H new ATOM 0 HA3 GLY A 8 9.037 10.943 -1.812 1.00 1.00 H new ATOM 103 N GLN A 9 8.023 8.582 -0.304 1.00 1.00 N ATOM 104 CA GLN A 9 6.924 7.847 0.319 1.00 1.00 C ATOM 105 C GLN A 9 7.331 7.357 1.703 1.00 1.00 C ATOM 106 O GLN A 9 8.516 7.282 2.021 1.00 1.00 O ATOM 107 CB GLN A 9 6.534 6.659 -0.557 1.00 1.00 C ATOM 108 CG GLN A 9 5.072 6.740 -0.981 1.00 1.00 C ATOM 109 CD GLN A 9 4.968 7.038 -2.471 1.00 1.00 C ATOM 110 OE1 GLN A 9 5.076 5.999 -3.293 1.00 1.00 O flip ATOM 111 NE2 GLN A 9 4.795 8.188 -2.874 1.00 1.00 N flip ATOM 0 H GLN A 9 8.652 8.002 -0.860 1.00 1.00 H new ATOM 0 HA GLN A 9 6.069 8.515 0.422 1.00 1.00 H new ATOM 0 HB2 GLN A 9 7.170 6.632 -1.441 1.00 1.00 H new ATOM 0 HB3 GLN A 9 6.706 5.731 -0.012 1.00 1.00 H new ATOM 0 HG2 GLN A 9 4.569 5.800 -0.756 1.00 1.00 H new ATOM 0 HG3 GLN A 9 4.564 7.518 -0.411 1.00 1.00 H new ATOM 0 HE21 GLN A 9 4.718 8.956 -2.207 1.00 1.00 H new ATOM 0 HE22 GLN A 9 4.729 8.373 -3.875 1.00 1.00 H new ATOM 120 N PRO A 10 6.344 7.020 2.545 1.00 1.00 N ATOM 121 CA PRO A 10 6.592 6.536 3.910 1.00 1.00 C ATOM 122 C PRO A 10 6.999 5.066 3.943 1.00 1.00 C ATOM 123 O PRO A 10 6.351 4.217 3.330 1.00 1.00 O ATOM 124 CB PRO A 10 5.259 6.745 4.618 1.00 1.00 C ATOM 125 CG PRO A 10 4.222 6.730 3.539 1.00 1.00 C ATOM 126 CD PRO A 10 4.906 7.088 2.239 1.00 1.00 C ATOM 0 HA PRO A 10 7.420 7.066 4.382 1.00 1.00 H new ATOM 0 HB2 PRO A 10 5.076 5.957 5.348 1.00 1.00 H new ATOM 0 HB3 PRO A 10 5.247 7.691 5.160 1.00 1.00 H new ATOM 0 HG2 PRO A 10 3.758 5.746 3.469 1.00 1.00 H new ATOM 0 HG3 PRO A 10 3.428 7.442 3.762 1.00 1.00 H new ATOM 0 HD2 PRO A 10 4.636 6.392 1.445 1.00 1.00 H new ATOM 0 HD3 PRO A 10 4.619 8.084 1.901 1.00 1.00 H new ATOM 134 N CYS A 11 8.078 4.773 4.665 1.00 1.00 N ATOM 135 CA CYS A 11 8.582 3.409 4.788 1.00 1.00 C ATOM 136 C CYS A 11 8.695 3.017 6.256 1.00 1.00 C ATOM 137 O CYS A 11 9.087 3.826 7.097 1.00 1.00 O ATOM 138 CB CYS A 11 9.951 3.302 4.123 1.00 1.00 C ATOM 139 SG CYS A 11 11.223 4.199 5.033 1.00 1.00 S ATOM 0 H CYS A 11 8.623 5.467 5.176 1.00 1.00 H new ATOM 0 HA CYS A 11 7.885 2.732 4.294 1.00 1.00 H new ATOM 0 HB2 CYS A 11 10.234 2.252 4.046 1.00 1.00 H new ATOM 0 HB3 CYS A 11 9.891 3.692 3.107 1.00 1.00 H new ATOM 144 N PRO A 12 8.353 1.761 6.583 1.00 1.00 N ATOM 145 CA PRO A 12 8.419 1.253 7.959 1.00 1.00 C ATOM 146 C PRO A 12 9.843 0.885 8.365 1.00 1.00 C ATOM 147 O PRO A 12 10.265 1.148 9.490 1.00 1.00 O ATOM 148 CB PRO A 12 7.527 0.020 7.935 1.00 1.00 C ATOM 149 CG PRO A 12 7.516 -0.446 6.513 1.00 1.00 C ATOM 150 CD PRO A 12 7.880 0.737 5.642 1.00 1.00 C ATOM 0 HA PRO A 12 8.099 2.000 8.686 1.00 1.00 H new ATOM 0 HB2 PRO A 12 7.913 -0.755 8.598 1.00 1.00 H new ATOM 0 HB3 PRO A 12 6.520 0.259 8.276 1.00 1.00 H new ATOM 0 HG2 PRO A 12 8.227 -1.260 6.371 1.00 1.00 H new ATOM 0 HG3 PRO A 12 6.533 -0.832 6.244 1.00 1.00 H new ATOM 0 HD2 PRO A 12 8.654 0.474 4.921 1.00 1.00 H new ATOM 0 HD3 PRO A 12 7.020 1.089 5.073 1.00 1.00 H new ATOM 158 N TYR A 13 10.579 0.278 7.439 1.00 1.00 N ATOM 159 CA TYR A 13 11.958 -0.124 7.695 1.00 1.00 C ATOM 160 C TYR A 13 12.830 0.189 6.489 1.00 1.00 C ATOM 161 O TYR A 13 12.328 0.357 5.377 1.00 1.00 O ATOM 162 CB TYR A 13 12.027 -1.619 7.993 1.00 1.00 C ATOM 163 CG TYR A 13 10.772 -2.151 8.633 1.00 1.00 C ATOM 164 CD1 TYR A 13 10.567 -1.998 9.993 1.00 1.00 C ATOM 165 CD2 TYR A 13 9.823 -2.798 7.860 1.00 1.00 C ATOM 166 CE1 TYR A 13 9.413 -2.492 10.578 1.00 1.00 C ATOM 167 CE2 TYR A 13 8.672 -3.291 8.446 1.00 1.00 C ATOM 168 CZ TYR A 13 8.472 -3.135 9.802 1.00 1.00 C ATOM 169 OH TYR A 13 7.326 -3.625 10.383 1.00 1.00 O ATOM 0 H TYR A 13 10.243 0.053 6.503 1.00 1.00 H new ATOM 0 HA TYR A 13 12.323 0.433 8.558 1.00 1.00 H new ATOM 0 HB2 TYR A 13 12.213 -2.160 7.065 1.00 1.00 H new ATOM 0 HB3 TYR A 13 12.874 -1.814 8.651 1.00 1.00 H new ATOM 0 HD1 TYR A 13 11.306 -1.494 10.598 1.00 1.00 H new ATOM 0 HD2 TYR A 13 9.982 -2.918 6.798 1.00 1.00 H new ATOM 0 HE1 TYR A 13 9.251 -2.374 11.639 1.00 1.00 H new ATOM 0 HE2 TYR A 13 7.932 -3.797 7.844 1.00 1.00 H new ATOM 0 HH TYR A 13 6.767 -4.049 9.698 1.00 1.00 H new ATOM 179 N ASN A 14 14.139 0.254 6.710 1.00 1.00 N ATOM 180 CA ASN A 14 15.082 0.535 5.637 1.00 1.00 C ATOM 181 C ASN A 14 15.134 -0.635 4.659 1.00 1.00 C ATOM 182 O ASN A 14 15.773 -0.551 3.609 1.00 1.00 O ATOM 183 CB ASN A 14 16.472 0.782 6.219 1.00 1.00 C ATOM 184 CG ASN A 14 16.396 1.638 7.468 1.00 1.00 C ATOM 185 OD1 ASN A 14 15.315 1.978 7.949 1.00 1.00 O ATOM 186 ND2 ASN A 14 17.557 1.987 7.996 1.00 1.00 N ATOM 0 H ASN A 14 14.570 0.115 7.624 1.00 1.00 H new ATOM 0 HA ASN A 14 14.751 1.426 5.104 1.00 1.00 H new ATOM 0 HB2 ASN A 14 16.945 -0.171 6.456 1.00 1.00 H new ATOM 0 HB3 ASN A 14 17.099 1.273 5.475 1.00 1.00 H new ATOM 0 HD21 ASN A 14 17.582 2.562 8.838 1.00 1.00 H new ATOM 0 HD22 ASN A 14 18.428 1.681 7.561 1.00 1.00 H new ATOM 193 N GLU A 15 14.465 -1.732 5.013 1.00 1.00 N ATOM 194 CA GLU A 15 14.439 -2.928 4.175 1.00 1.00 C ATOM 195 C GLU A 15 13.244 -2.904 3.229 1.00 1.00 C ATOM 196 O GLU A 15 13.178 -3.689 2.282 1.00 1.00 O ATOM 197 CB GLU A 15 14.368 -4.170 5.059 1.00 1.00 C ATOM 198 CG GLU A 15 15.482 -5.156 4.720 1.00 1.00 C ATOM 199 CD GLU A 15 15.213 -6.499 5.385 1.00 1.00 C ATOM 200 OE1 GLU A 15 15.404 -6.604 6.616 1.00 1.00 O ATOM 201 OE2 GLU A 15 14.811 -7.446 4.676 1.00 1.00 O ATOM 0 H GLU A 15 13.932 -1.816 5.879 1.00 1.00 H new ATOM 0 HA GLU A 15 15.351 -2.951 3.578 1.00 1.00 H new ATOM 0 HB2 GLU A 15 14.444 -3.878 6.106 1.00 1.00 H new ATOM 0 HB3 GLU A 15 13.400 -4.654 4.932 1.00 1.00 H new ATOM 0 HG2 GLU A 15 15.549 -5.283 3.640 1.00 1.00 H new ATOM 0 HG3 GLU A 15 16.441 -4.762 5.055 1.00 1.00 H new ATOM 208 N ASN A 16 12.298 -2.010 3.491 1.00 1.00 N ATOM 209 CA ASN A 16 11.102 -1.900 2.662 1.00 1.00 C ATOM 210 C ASN A 16 11.184 -0.682 1.750 1.00 1.00 C ATOM 211 O ASN A 16 10.174 -0.241 1.202 1.00 1.00 O ATOM 212 CB ASN A 16 9.861 -1.802 3.544 1.00 1.00 C ATOM 213 CG ASN A 16 8.658 -2.411 2.834 1.00 1.00 C ATOM 214 OD1 ASN A 16 8.800 -3.342 2.042 1.00 1.00 O ATOM 215 ND2 ASN A 16 7.472 -1.883 3.117 1.00 1.00 N ATOM 0 H ASN A 16 12.335 -1.352 4.269 1.00 1.00 H new ATOM 0 HA ASN A 16 11.034 -2.793 2.041 1.00 1.00 H new ATOM 0 HB2 ASN A 16 10.035 -2.319 4.487 1.00 1.00 H new ATOM 0 HB3 ASN A 16 9.659 -0.758 3.785 1.00 1.00 H new ATOM 0 HD21 ASN A 16 6.631 -2.249 2.671 1.00 1.00 H new ATOM 0 HD22 ASN A 16 7.402 -1.111 3.781 1.00 1.00 H new ATOM 222 N CYS A 17 12.388 -0.143 1.584 1.00 1.00 N ATOM 223 CA CYS A 17 12.587 1.025 0.730 1.00 1.00 C ATOM 224 C CYS A 17 13.069 0.599 -0.650 1.00 1.00 C ATOM 225 O CYS A 17 13.786 -0.393 -0.788 1.00 1.00 O ATOM 226 CB CYS A 17 13.605 1.971 1.357 1.00 1.00 C ATOM 227 SG CYS A 17 12.865 3.539 1.841 1.00 1.00 S ATOM 0 H CYS A 17 13.237 -0.494 2.027 1.00 1.00 H new ATOM 0 HA CYS A 17 11.633 1.542 0.629 1.00 1.00 H new ATOM 0 HB2 CYS A 17 14.050 1.496 2.231 1.00 1.00 H new ATOM 0 HB3 CYS A 17 14.412 2.155 0.648 1.00 1.00 H new ATOM 232 N CYS A 18 12.687 1.361 -1.667 1.00 1.00 N ATOM 233 CA CYS A 18 13.095 1.069 -3.031 1.00 1.00 C ATOM 234 C CYS A 18 14.608 1.154 -3.127 1.00 1.00 C ATOM 235 O CYS A 18 15.250 0.357 -3.811 1.00 1.00 O ATOM 236 CB CYS A 18 12.449 2.065 -3.988 1.00 1.00 C ATOM 237 SG CYS A 18 10.690 1.751 -4.221 1.00 1.00 S ATOM 0 H CYS A 18 12.095 2.186 -1.571 1.00 1.00 H new ATOM 0 HA CYS A 18 12.773 0.064 -3.304 1.00 1.00 H new ATOM 0 HB2 CYS A 18 12.587 3.076 -3.604 1.00 1.00 H new ATOM 0 HB3 CYS A 18 12.955 2.018 -4.953 1.00 1.00 H new ATOM 242 N SER A 19 15.169 2.125 -2.417 1.00 1.00 N ATOM 243 CA SER A 19 16.607 2.332 -2.386 1.00 1.00 C ATOM 244 C SER A 19 17.214 1.640 -1.169 1.00 1.00 C ATOM 245 O SER A 19 18.431 1.652 -0.982 1.00 1.00 O ATOM 246 CB SER A 19 16.914 3.823 -2.333 1.00 1.00 C ATOM 247 OG SER A 19 16.910 4.277 -0.986 1.00 1.00 O ATOM 0 H SER A 19 14.640 2.787 -1.849 1.00 1.00 H new ATOM 0 HA SER A 19 17.042 1.905 -3.290 1.00 1.00 H new ATOM 0 HB2 SER A 19 17.885 4.018 -2.787 1.00 1.00 H new ATOM 0 HB3 SER A 19 16.174 4.375 -2.913 1.00 1.00 H new ATOM 0 HG SER A 19 17.806 4.174 -0.603 1.00 1.00 H new ATOM 253 N GLN A 20 16.358 1.042 -0.342 1.00 1.00 N ATOM 254 CA GLN A 20 16.803 0.347 0.863 1.00 1.00 C ATOM 255 C GLN A 20 17.221 1.345 1.938 1.00 1.00 C ATOM 256 O GLN A 20 17.651 0.953 3.023 1.00 1.00 O ATOM 257 CB GLN A 20 17.967 -0.582 0.531 1.00 1.00 C ATOM 258 CG GLN A 20 17.542 -2.046 0.600 1.00 1.00 C ATOM 259 CD GLN A 20 16.455 -2.326 -0.428 1.00 1.00 C ATOM 260 OE1 GLN A 20 16.529 -1.865 -1.567 1.00 1.00 O ATOM 261 NE2 GLN A 20 15.440 -3.083 -0.027 1.00 1.00 N ATOM 0 H GLN A 20 15.348 1.025 -0.486 1.00 1.00 H new ATOM 0 HA GLN A 20 15.972 -0.245 1.246 1.00 1.00 H new ATOM 0 HB2 GLN A 20 18.342 -0.356 -0.467 1.00 1.00 H new ATOM 0 HB3 GLN A 20 18.787 -0.405 1.227 1.00 1.00 H new ATOM 0 HG2 GLN A 20 18.401 -2.691 0.416 1.00 1.00 H new ATOM 0 HG3 GLN A 20 17.176 -2.279 1.600 1.00 1.00 H new ATOM 0 HE21 GLN A 20 15.419 -3.444 0.927 1.00 1.00 H new ATOM 0 HE22 GLN A 20 14.682 -3.303 -0.673 1.00 1.00 H new ATOM 270 N SER A 21 17.100 2.636 1.635 1.00 1.00 N ATOM 271 CA SER A 21 17.473 3.681 2.578 1.00 1.00 C ATOM 272 C SER A 21 16.237 4.385 3.132 1.00 1.00 C ATOM 273 O SER A 21 15.505 5.046 2.395 1.00 1.00 O ATOM 274 CB SER A 21 18.377 4.692 1.887 1.00 1.00 C ATOM 275 OG SER A 21 18.654 4.279 0.556 1.00 1.00 O ATOM 0 H SER A 21 16.746 2.981 0.743 1.00 1.00 H new ATOM 0 HA SER A 21 18.005 3.221 3.411 1.00 1.00 H new ATOM 0 HB2 SER A 21 17.899 5.671 1.879 1.00 1.00 H new ATOM 0 HB3 SER A 21 19.308 4.797 2.443 1.00 1.00 H new ATOM 0 HG SER A 21 19.235 4.939 0.123 1.00 1.00 H new ATOM 281 N CYS A 22 16.018 4.249 4.438 1.00 1.00 N ATOM 282 CA CYS A 22 14.881 4.880 5.101 1.00 1.00 C ATOM 283 C CYS A 22 15.372 5.994 6.021 1.00 1.00 C ATOM 284 O CYS A 22 16.505 5.956 6.503 1.00 1.00 O ATOM 285 CB CYS A 22 14.106 3.843 5.906 1.00 1.00 C ATOM 286 SG CYS A 22 12.846 3.002 4.928 1.00 1.00 S ATOM 0 H CYS A 22 16.616 3.705 5.060 1.00 1.00 H new ATOM 0 HA CYS A 22 14.220 5.307 4.346 1.00 1.00 H new ATOM 0 HB2 CYS A 22 14.802 3.105 6.306 1.00 1.00 H new ATOM 0 HB3 CYS A 22 13.633 4.330 6.759 1.00 1.00 H new ATOM 291 N THR A 23 14.521 6.985 6.258 1.00 1.00 N ATOM 292 CA THR A 23 14.875 8.112 7.117 1.00 1.00 C ATOM 293 C THR A 23 13.663 8.552 7.933 1.00 1.00 C ATOM 294 O THR A 23 12.576 7.998 7.788 1.00 1.00 O ATOM 295 CB THR A 23 15.386 9.268 6.256 1.00 1.00 C ATOM 296 OG1 THR A 23 15.366 10.480 6.993 1.00 1.00 O ATOM 297 CG2 THR A 23 14.547 9.413 4.991 1.00 1.00 C ATOM 0 H THR A 23 13.580 7.032 5.868 1.00 1.00 H new ATOM 0 HA THR A 23 15.662 7.807 7.807 1.00 1.00 H new ATOM 0 HB THR A 23 16.413 9.047 5.967 1.00 1.00 H new ATOM 0 HG1 THR A 23 15.697 11.211 6.430 1.00 1.00 H new ATOM 0 HG21 THR A 23 14.929 10.241 4.394 1.00 1.00 H new ATOM 0 HG22 THR A 23 14.602 8.492 4.411 1.00 1.00 H new ATOM 0 HG23 THR A 23 13.510 9.609 5.263 1.00 1.00 H new ATOM 305 N PHE A 24 13.855 9.544 8.799 1.00 1.00 N ATOM 306 CA PHE A 24 12.773 10.050 9.638 1.00 1.00 C ATOM 307 C PHE A 24 12.562 11.540 9.390 1.00 1.00 C ATOM 308 O PHE A 24 13.466 12.347 9.605 1.00 1.00 O ATOM 309 CB PHE A 24 13.108 9.817 11.107 1.00 1.00 C ATOM 310 CG PHE A 24 12.192 8.826 11.781 1.00 1.00 C ATOM 311 CD1 PHE A 24 10.879 9.169 12.055 1.00 1.00 C ATOM 312 CD2 PHE A 24 12.667 7.574 12.134 1.00 1.00 C ATOM 313 CE1 PHE A 24 10.041 8.261 12.680 1.00 1.00 C ATOM 314 CE2 PHE A 24 11.829 6.666 12.758 1.00 1.00 C ATOM 315 CZ PHE A 24 10.516 7.009 13.031 1.00 1.00 C ATOM 0 H PHE A 24 14.750 10.013 8.938 1.00 1.00 H new ATOM 0 HA PHE A 24 11.856 9.518 9.386 1.00 1.00 H new ATOM 0 HB2 PHE A 24 14.136 9.462 11.186 1.00 1.00 H new ATOM 0 HB3 PHE A 24 13.057 10.767 11.639 1.00 1.00 H new ATOM 0 HD1 PHE A 24 10.508 10.146 11.781 1.00 1.00 H new ATOM 0 HD2 PHE A 24 13.692 7.306 11.922 1.00 1.00 H new ATOM 0 HE1 PHE A 24 9.017 8.530 12.894 1.00 1.00 H new ATOM 0 HE2 PHE A 24 12.200 5.689 13.032 1.00 1.00 H new ATOM 0 HZ PHE A 24 9.862 6.300 13.518 1.00 1.00 H new ATOM 325 N LYS A 25 11.363 11.901 8.943 1.00 1.00 N ATOM 326 CA LYS A 25 11.031 13.295 8.674 1.00 1.00 C ATOM 327 C LYS A 25 9.914 13.754 9.602 1.00 1.00 C ATOM 328 O LYS A 25 9.120 12.944 10.080 1.00 1.00 O ATOM 329 CB LYS A 25 10.604 13.459 7.218 1.00 1.00 C ATOM 330 CG LYS A 25 11.207 14.719 6.604 1.00 1.00 C ATOM 331 CD LYS A 25 10.220 15.882 6.647 1.00 1.00 C ATOM 332 CE LYS A 25 10.262 16.692 5.355 1.00 1.00 C ATOM 333 NZ LYS A 25 9.856 18.106 5.589 1.00 1.00 N ATOM 0 H LYS A 25 10.604 11.245 8.759 1.00 1.00 H new ATOM 0 HA LYS A 25 11.913 13.910 8.854 1.00 1.00 H new ATOM 0 HB2 LYS A 25 10.917 12.586 6.644 1.00 1.00 H new ATOM 0 HB3 LYS A 25 9.517 13.507 7.158 1.00 1.00 H new ATOM 0 HG2 LYS A 25 12.115 14.990 7.142 1.00 1.00 H new ATOM 0 HG3 LYS A 25 11.495 14.521 5.572 1.00 1.00 H new ATOM 0 HD2 LYS A 25 9.212 15.500 6.807 1.00 1.00 H new ATOM 0 HD3 LYS A 25 10.454 16.529 7.492 1.00 1.00 H new ATOM 0 HE2 LYS A 25 11.269 16.665 4.939 1.00 1.00 H new ATOM 0 HE3 LYS A 25 9.600 16.239 4.617 1.00 1.00 H new ATOM 0 HZ1 LYS A 25 9.895 18.631 4.692 1.00 1.00 H new ATOM 0 HZ2 LYS A 25 8.886 18.131 5.964 1.00 1.00 H new ATOM 0 HZ3 LYS A 25 10.503 18.544 6.275 1.00 1.00 H new ATOM 347 N GLU A 26 9.860 15.056 9.863 1.00 1.00 N ATOM 348 CA GLU A 26 8.845 15.617 10.742 1.00 1.00 C ATOM 349 C GLU A 26 7.604 16.014 9.953 1.00 1.00 C ATOM 350 O GLU A 26 7.699 16.559 8.855 1.00 1.00 O ATOM 351 CB GLU A 26 9.406 16.833 11.474 1.00 1.00 C ATOM 352 CG GLU A 26 8.741 17.013 12.836 1.00 1.00 C ATOM 353 CD GLU A 26 9.743 16.748 13.951 1.00 1.00 C ATOM 354 OE1 GLU A 26 10.619 15.876 13.769 1.00 1.00 O ATOM 355 OE2 GLU A 26 9.652 17.413 15.004 1.00 1.00 O ATOM 0 H GLU A 26 10.509 15.742 9.477 1.00 1.00 H new ATOM 0 HA GLU A 26 8.562 14.856 11.469 1.00 1.00 H new ATOM 0 HB2 GLU A 26 10.482 16.718 11.604 1.00 1.00 H new ATOM 0 HB3 GLU A 26 9.252 17.727 10.870 1.00 1.00 H new ATOM 0 HG2 GLU A 26 8.347 18.025 12.925 1.00 1.00 H new ATOM 0 HG3 GLU A 26 7.895 16.332 12.928 1.00 1.00 H new ATOM 362 N ASN A 27 6.437 15.737 10.527 1.00 1.00 N ATOM 363 CA ASN A 27 5.165 16.061 9.891 1.00 1.00 C ATOM 364 C ASN A 27 4.606 17.355 10.466 1.00 1.00 C ATOM 365 O ASN A 27 5.228 17.989 11.318 1.00 1.00 O ATOM 366 CB ASN A 27 4.151 14.932 10.103 1.00 1.00 C ATOM 367 CG ASN A 27 4.780 13.749 10.832 1.00 1.00 C ATOM 368 OD1 ASN A 27 5.870 13.297 10.477 1.00 1.00 O ATOM 369 ND2 ASN A 27 4.093 13.247 11.850 1.00 1.00 N ATOM 0 H ASN A 27 6.347 15.286 11.437 1.00 1.00 H new ATOM 0 HA ASN A 27 5.341 16.183 8.822 1.00 1.00 H new ATOM 0 HB2 ASN A 27 3.303 15.306 10.677 1.00 1.00 H new ATOM 0 HB3 ASN A 27 3.764 14.603 9.139 1.00 1.00 H new ATOM 0 HD21 ASN A 27 4.464 12.454 12.374 1.00 1.00 H new ATOM 0 HD22 ASN A 27 3.194 13.654 12.109 1.00 1.00 H new ATOM 376 N GLU A 28 3.423 17.738 9.998 1.00 1.00 N ATOM 377 CA GLU A 28 2.768 18.949 10.465 1.00 1.00 C ATOM 378 C GLU A 28 1.874 18.634 11.656 1.00 1.00 C ATOM 379 O GLU A 28 1.452 19.533 12.384 1.00 1.00 O ATOM 380 CB GLU A 28 1.943 19.566 9.341 1.00 1.00 C ATOM 381 CG GLU A 28 1.458 20.964 9.715 1.00 1.00 C ATOM 382 CD GLU A 28 2.312 22.021 9.026 1.00 1.00 C ATOM 383 OE1 GLU A 28 2.343 22.039 7.777 1.00 1.00 O ATOM 384 OE2 GLU A 28 2.947 22.828 9.735 1.00 1.00 O ATOM 0 H GLU A 28 2.898 17.222 9.292 1.00 1.00 H new ATOM 0 HA GLU A 28 3.530 19.663 10.775 1.00 1.00 H new ATOM 0 HB2 GLU A 28 2.543 19.617 8.432 1.00 1.00 H new ATOM 0 HB3 GLU A 28 1.087 18.928 9.122 1.00 1.00 H new ATOM 0 HG2 GLU A 28 0.414 21.084 9.425 1.00 1.00 H new ATOM 0 HG3 GLU A 28 1.506 21.096 10.796 1.00 1.00 H new ATOM 391 N ASN A 29 1.588 17.350 11.851 1.00 1.00 N ATOM 392 CA ASN A 29 0.745 16.910 12.953 1.00 1.00 C ATOM 393 C ASN A 29 1.478 17.074 14.278 1.00 1.00 C ATOM 394 O ASN A 29 0.876 16.989 15.348 1.00 1.00 O ATOM 395 CB ASN A 29 0.352 15.451 12.752 1.00 1.00 C ATOM 396 CG ASN A 29 -0.986 15.166 13.421 1.00 1.00 C ATOM 397 OD1 ASN A 29 -1.904 15.985 13.370 1.00 1.00 O ATOM 398 ND2 ASN A 29 -1.100 14.001 14.049 1.00 1.00 N ATOM 0 H ASN A 29 1.930 16.595 11.257 1.00 1.00 H new ATOM 0 HA ASN A 29 -0.155 17.524 12.974 1.00 1.00 H new ATOM 0 HB2 ASN A 29 0.288 15.228 11.687 1.00 1.00 H new ATOM 0 HB3 ASN A 29 1.120 14.800 13.169 1.00 1.00 H new ATOM 0 HD21 ASN A 29 -1.974 13.756 14.514 1.00 1.00 H new ATOM 0 HD22 ASN A 29 -0.313 13.352 14.066 1.00 1.00 H new ATOM 405 N GLY A 30 2.784 17.310 14.199 1.00 1.00 N ATOM 406 CA GLY A 30 3.604 17.488 15.387 1.00 1.00 C ATOM 407 C GLY A 30 4.277 16.180 15.778 1.00 1.00 C ATOM 408 O GLY A 30 4.710 16.007 16.917 1.00 1.00 O ATOM 0 H GLY A 30 3.296 17.382 13.320 1.00 1.00 H new ATOM 0 HA2 GLY A 30 4.360 18.251 15.202 1.00 1.00 H new ATOM 0 HA3 GLY A 30 2.986 17.845 16.211 1.00 1.00 H new ATOM 412 N ASN A 31 4.363 15.261 14.823 1.00 1.00 N ATOM 413 CA ASN A 31 4.985 13.965 15.058 1.00 1.00 C ATOM 414 C ASN A 31 6.128 13.752 14.077 1.00 1.00 C ATOM 415 O ASN A 31 6.515 14.671 13.360 1.00 1.00 O ATOM 416 CB ASN A 31 3.948 12.857 14.895 1.00 1.00 C ATOM 417 CG ASN A 31 3.373 12.466 16.249 1.00 1.00 C ATOM 418 OD1 ASN A 31 4.026 12.623 17.281 1.00 1.00 O ATOM 419 ND2 ASN A 31 2.148 11.954 16.247 1.00 1.00 N ATOM 0 H ASN A 31 4.008 15.391 13.876 1.00 1.00 H new ATOM 0 HA ASN A 31 5.380 13.939 16.074 1.00 1.00 H new ATOM 0 HB2 ASN A 31 3.147 13.193 14.236 1.00 1.00 H new ATOM 0 HB3 ASN A 31 4.406 11.988 14.422 1.00 1.00 H new ATOM 0 HD21 ASN A 31 1.711 11.673 17.125 1.00 1.00 H new ATOM 0 HD22 ASN A 31 1.644 11.842 15.368 1.00 1.00 H new ATOM 426 N THR A 32 6.663 12.538 14.043 1.00 1.00 N ATOM 427 CA THR A 32 7.757 12.212 13.136 1.00 1.00 C ATOM 428 C THR A 32 7.567 10.810 12.568 1.00 1.00 C ATOM 429 O THR A 32 7.416 9.844 13.315 1.00 1.00 O ATOM 430 CB THR A 32 9.099 12.323 13.862 1.00 1.00 C ATOM 431 OG1 THR A 32 10.127 12.626 12.931 1.00 1.00 O ATOM 432 CG2 THR A 32 9.437 11.035 14.609 1.00 1.00 C ATOM 0 H THR A 32 6.358 11.763 14.632 1.00 1.00 H new ATOM 0 HA THR A 32 7.754 12.923 12.310 1.00 1.00 H new ATOM 0 HB THR A 32 9.021 13.126 14.595 1.00 1.00 H new ATOM 0 HG1 THR A 32 9.743 12.699 12.032 1.00 1.00 H new ATOM 0 HG21 THR A 32 10.397 11.148 15.114 1.00 1.00 H new ATOM 0 HG22 THR A 32 8.661 10.828 15.346 1.00 1.00 H new ATOM 0 HG23 THR A 32 9.495 10.208 13.901 1.00 1.00 H new ATOM 440 N VAL A 33 7.579 10.707 11.245 1.00 1.00 N ATOM 441 CA VAL A 33 7.413 9.421 10.578 1.00 1.00 C ATOM 442 C VAL A 33 8.674 9.076 9.805 1.00 1.00 C ATOM 443 O VAL A 33 9.670 9.788 9.887 1.00 1.00 O ATOM 444 CB VAL A 33 6.219 9.467 9.627 1.00 1.00 C ATOM 445 CG1 VAL A 33 5.589 8.085 9.490 1.00 1.00 C ATOM 446 CG2 VAL A 33 5.182 10.478 10.112 1.00 1.00 C ATOM 0 H VAL A 33 7.702 11.498 10.613 1.00 1.00 H new ATOM 0 HA VAL A 33 7.232 8.655 11.332 1.00 1.00 H new ATOM 0 HB VAL A 33 6.576 9.783 8.647 1.00 1.00 H new ATOM 0 HG11 VAL A 33 4.740 8.138 8.809 1.00 1.00 H new ATOM 0 HG12 VAL A 33 6.327 7.386 9.096 1.00 1.00 H new ATOM 0 HG13 VAL A 33 5.249 7.742 10.467 1.00 1.00 H new ATOM 0 HG21 VAL A 33 4.340 10.495 9.421 1.00 1.00 H new ATOM 0 HG22 VAL A 33 4.832 10.192 11.104 1.00 1.00 H new ATOM 0 HG23 VAL A 33 5.634 11.469 10.158 1.00 1.00 H new ATOM 456 N LYS A 34 8.632 7.985 9.056 1.00 1.00 N ATOM 457 CA LYS A 34 9.779 7.559 8.271 1.00 1.00 C ATOM 458 C LYS A 34 9.419 7.542 6.789 1.00 1.00 C ATOM 459 O LYS A 34 8.331 7.109 6.415 1.00 1.00 O ATOM 460 CB LYS A 34 10.216 6.169 8.714 1.00 1.00 C ATOM 461 CG LYS A 34 11.263 6.247 9.818 1.00 1.00 C ATOM 462 CD LYS A 34 11.360 4.927 10.578 1.00 1.00 C ATOM 463 CE LYS A 34 12.809 4.593 10.926 1.00 1.00 C ATOM 464 NZ LYS A 34 12.882 3.522 11.961 1.00 1.00 N ATOM 0 H LYS A 34 7.816 7.379 8.975 1.00 1.00 H new ATOM 0 HA LYS A 34 10.599 8.260 8.427 1.00 1.00 H new ATOM 0 HB2 LYS A 34 9.351 5.609 9.068 1.00 1.00 H new ATOM 0 HB3 LYS A 34 10.622 5.624 7.862 1.00 1.00 H new ATOM 0 HG2 LYS A 34 12.233 6.494 9.387 1.00 1.00 H new ATOM 0 HG3 LYS A 34 11.008 7.050 10.509 1.00 1.00 H new ATOM 0 HD2 LYS A 34 10.769 4.987 11.492 1.00 1.00 H new ATOM 0 HD3 LYS A 34 10.934 4.125 9.975 1.00 1.00 H new ATOM 0 HE2 LYS A 34 13.336 4.271 10.028 1.00 1.00 H new ATOM 0 HE3 LYS A 34 13.314 5.488 11.289 1.00 1.00 H new ATOM 0 HZ1 LYS A 34 13.841 3.491 12.361 1.00 1.00 H new ATOM 0 HZ2 LYS A 34 12.198 3.723 12.718 1.00 1.00 H new ATOM 0 HZ3 LYS A 34 12.658 2.604 11.527 1.00 1.00 H new ATOM 478 N ARG A 35 10.337 8.011 5.952 1.00 1.00 N ATOM 479 CA ARG A 35 10.118 8.045 4.510 1.00 1.00 C ATOM 480 C ARG A 35 11.275 7.357 3.797 1.00 1.00 C ATOM 481 O ARG A 35 12.112 6.718 4.433 1.00 1.00 O ATOM 482 CB ARG A 35 9.987 9.489 4.034 1.00 1.00 C ATOM 483 CG ARG A 35 8.759 10.159 4.643 1.00 1.00 C ATOM 484 CD ARG A 35 9.088 11.562 5.141 1.00 1.00 C ATOM 485 NE ARG A 35 8.168 12.530 4.560 1.00 1.00 N ATOM 486 CZ ARG A 35 8.250 12.895 3.285 1.00 1.00 C ATOM 487 NH1 ARG A 35 9.223 12.421 2.520 1.00 1.00 N ATOM 488 NH2 ARG A 35 7.359 13.734 2.774 1.00 1.00 N ATOM 0 H ARG A 35 11.243 8.374 6.248 1.00 1.00 H new ATOM 0 HA ARG A 35 9.194 7.516 4.276 1.00 1.00 H new ATOM 0 HB2 ARG A 35 10.882 10.048 4.306 1.00 1.00 H new ATOM 0 HB3 ARG A 35 9.916 9.512 2.947 1.00 1.00 H new ATOM 0 HG2 ARG A 35 7.963 10.211 3.900 1.00 1.00 H new ATOM 0 HG3 ARG A 35 8.384 9.555 5.469 1.00 1.00 H new ATOM 0 HD2 ARG A 35 9.023 11.594 6.229 1.00 1.00 H new ATOM 0 HD3 ARG A 35 10.113 11.819 4.875 1.00 1.00 H new ATOM 0 HE ARG A 35 7.441 12.939 5.148 1.00 1.00 H new ATOM 0 HH11 ARG A 35 9.910 11.775 2.910 1.00 1.00 H new ATOM 0 HH12 ARG A 35 9.285 12.702 1.541 1.00 1.00 H new ATOM 0 HH21 ARG A 35 6.609 14.100 3.360 1.00 1.00 H new ATOM 0 HH22 ARG A 35 7.424 14.013 1.795 1.00 1.00 H new ATOM 502 N CYS A 36 11.320 7.483 2.476 1.00 1.00 N ATOM 503 CA CYS A 36 12.379 6.863 1.689 1.00 1.00 C ATOM 504 C CYS A 36 13.308 7.923 1.114 1.00 1.00 C ATOM 505 O CYS A 36 12.874 8.816 0.386 1.00 1.00 O ATOM 506 CB CYS A 36 11.773 6.032 0.564 1.00 1.00 C ATOM 507 SG CYS A 36 12.806 4.621 0.136 1.00 1.00 S ATOM 0 H CYS A 36 10.638 8.007 1.929 1.00 1.00 H new ATOM 0 HA CYS A 36 12.960 6.211 2.341 1.00 1.00 H new ATOM 0 HB2 CYS A 36 10.786 5.681 0.864 1.00 1.00 H new ATOM 0 HB3 CYS A 36 11.634 6.660 -0.316 1.00 1.00 H new ATOM 512 N ASP A 37 14.591 7.819 1.444 1.00 1.00 N ATOM 513 CA ASP A 37 15.587 8.769 0.963 1.00 1.00 C ATOM 514 C ASP A 37 15.578 8.825 -0.559 1.00 1.00 C ATOM 515 O ASP A 37 15.683 7.755 -1.195 1.00 0.00 O ATOM 516 CB ASP A 37 16.971 8.367 1.463 1.00 1.00 C ATOM 517 CG ASP A 37 17.241 8.993 2.824 1.00 1.00 C ATOM 518 OD1 ASP A 37 17.547 10.203 2.873 1.00 1.00 O ATOM 519 OD2 ASP A 37 17.147 8.272 3.840 1.00 1.00 O ATOM 520 OXT ASP A 37 15.466 9.939 -1.114 1.00 0.00 O ATOM 0 H ASP A 37 14.966 7.084 2.044 1.00 1.00 H new ATOM 0 HA ASP A 37 15.341 9.759 1.348 1.00 1.00 H new ATOM 0 HB2 ASP A 37 17.039 7.281 1.534 1.00 1.00 H new ATOM 0 HB3 ASP A 37 17.731 8.688 0.750 1.00 1.00 H new TER 525 ASP A 37