USER MOD reduce.3.24.130724 H: found=0, std=0, add=319, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 320 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 521 GLN : amide:sc= -2.75 K(o=-8.1,f=-4.6) USER MOD Set 1.2: A 551 GLN : amide:sc= -5.39 K(o=-8.1,f=-11!) USER MOD Set 2.1: A 549 HIS : no HD1:sc= -4.4! K(o=-6.2!,f=-3.6) USER MOD Set 2.2: A 550 ASN : amide:sc= -1.83 X(o=-6.2,f=-5.8) USER MOD Single : A 512 ASN : amide:sc= -0.126 K(o=-0.13,f=-1.4!) USER MOD Single : A 514 ASN : amide:sc= 0 X(o=0,f=-0.054) USER MOD Single : A 516 HIS : no HD1:sc= -0.765 X(o=-0.77,f=-1.1) USER MOD Single : A 517 TYR OH : rot 180:sc= 0 USER MOD Single : A 519 THR OG1 : rot 144:sc= -0.342! USER MOD Single : A 520 THR OG1 : rot 64:sc= 1.17 USER MOD Single : A 534 TYR OH : rot 180:sc= 0 USER MOD Single : A 543 TYR OH : rot 180:sc= 0 USER MOD Single : A 548 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 66 N CYS A 511 -12.597 -1.852 -1.017 1.00 0.00 N ATOM 67 CA CYS A 511 -12.770 -2.542 0.260 1.00 0.00 C ATOM 68 C CYS A 511 -12.288 -3.992 0.182 1.00 0.00 C ATOM 69 O CYS A 511 -13.082 -4.928 0.273 1.00 0.00 O ATOM 70 CB CYS A 511 -14.237 -2.487 0.692 1.00 0.00 C ATOM 71 SG CYS A 511 -14.514 -1.612 2.268 1.00 0.00 S ATOM 0 HA CYS A 511 -12.160 -2.032 1.006 1.00 0.00 H new ATOM 0 HB2 CYS A 511 -14.817 -1.998 -0.090 1.00 0.00 H new ATOM 0 HB3 CYS A 511 -14.617 -3.505 0.782 1.00 0.00 H new ATOM 76 N ASN A 512 -10.981 -4.166 0.016 1.00 0.00 N ATOM 77 CA ASN A 512 -10.390 -5.497 -0.069 1.00 0.00 C ATOM 78 C ASN A 512 -9.361 -5.701 1.040 1.00 0.00 C ATOM 79 O ASN A 512 -8.157 -5.581 0.810 1.00 0.00 O ATOM 80 CB ASN A 512 -9.734 -5.700 -1.436 1.00 0.00 C ATOM 81 CG ASN A 512 -10.702 -6.248 -2.466 1.00 0.00 C ATOM 82 OD1 ASN A 512 -11.593 -7.033 -2.142 1.00 0.00 O ATOM 83 ND2 ASN A 512 -10.530 -5.836 -3.717 1.00 0.00 N ATOM 0 H ASN A 512 -10.310 -3.402 -0.062 1.00 0.00 H new ATOM 0 HA ASN A 512 -11.185 -6.233 0.055 1.00 0.00 H new ATOM 0 HB2 ASN A 512 -9.333 -4.750 -1.788 1.00 0.00 H new ATOM 0 HB3 ASN A 512 -8.891 -6.384 -1.334 1.00 0.00 H new ATOM 0 HD21 ASN A 512 -11.150 -6.171 -4.454 1.00 0.00 H new ATOM 0 HD22 ASN A 512 -9.778 -5.184 -3.940 1.00 0.00 H new ATOM 90 N PRO A 513 -9.825 -6.011 2.264 1.00 0.00 N ATOM 91 CA PRO A 513 -8.940 -6.228 3.415 1.00 0.00 C ATOM 92 C PRO A 513 -8.098 -7.494 3.276 1.00 0.00 C ATOM 93 O PRO A 513 -7.175 -7.724 4.058 1.00 0.00 O ATOM 94 CB PRO A 513 -9.909 -6.356 4.594 1.00 0.00 C ATOM 95 CG PRO A 513 -11.194 -6.798 3.986 1.00 0.00 C ATOM 96 CD PRO A 513 -11.246 -6.174 2.619 1.00 0.00 C ATOM 0 HA PRO A 513 -8.217 -5.420 3.526 1.00 0.00 H new ATOM 0 HB2 PRO A 513 -9.548 -7.079 5.325 1.00 0.00 H new ATOM 0 HB3 PRO A 513 -10.025 -5.406 5.116 1.00 0.00 H new ATOM 0 HG2 PRO A 513 -11.240 -7.885 3.920 1.00 0.00 H new ATOM 0 HG3 PRO A 513 -12.042 -6.479 4.592 1.00 0.00 H new ATOM 0 HD2 PRO A 513 -11.768 -6.812 1.906 1.00 0.00 H new ATOM 0 HD3 PRO A 513 -11.769 -5.218 2.633 1.00 0.00 H new ATOM 104 N ASN A 514 -8.421 -8.311 2.279 1.00 0.00 N ATOM 105 CA ASN A 514 -7.696 -9.552 2.039 1.00 0.00 C ATOM 106 C ASN A 514 -6.330 -9.278 1.415 1.00 0.00 C ATOM 107 O ASN A 514 -5.380 -10.033 1.624 1.00 0.00 O ATOM 108 CB ASN A 514 -8.517 -10.468 1.129 1.00 0.00 C ATOM 109 CG ASN A 514 -7.809 -11.774 0.824 1.00 0.00 C ATOM 110 OD1 ASN A 514 -7.284 -12.434 1.721 1.00 0.00 O ATOM 111 ND2 ASN A 514 -7.788 -12.153 -0.449 1.00 0.00 N ATOM 0 H ASN A 514 -9.182 -8.135 1.623 1.00 0.00 H new ATOM 0 HA ASN A 514 -7.537 -10.046 2.997 1.00 0.00 H new ATOM 0 HB2 ASN A 514 -9.475 -10.681 1.603 1.00 0.00 H new ATOM 0 HB3 ASN A 514 -8.732 -9.949 0.195 1.00 0.00 H new ATOM 0 HD21 ASN A 514 -7.324 -13.022 -0.715 1.00 0.00 H new ATOM 0 HD22 ASN A 514 -8.236 -11.575 -1.161 1.00 0.00 H new ATOM 118 N LEU A 515 -6.236 -8.195 0.650 1.00 0.00 N ATOM 119 CA LEU A 515 -4.982 -7.828 -0.001 1.00 0.00 C ATOM 120 C LEU A 515 -4.094 -7.021 0.942 1.00 0.00 C ATOM 121 O LEU A 515 -3.958 -5.807 0.797 1.00 0.00 O ATOM 122 CB LEU A 515 -5.259 -7.024 -1.274 1.00 0.00 C ATOM 123 CG LEU A 515 -6.005 -7.785 -2.371 1.00 0.00 C ATOM 124 CD1 LEU A 515 -6.134 -6.929 -3.622 1.00 0.00 C ATOM 125 CD2 LEU A 515 -5.297 -9.093 -2.690 1.00 0.00 C ATOM 0 H LEU A 515 -7.010 -7.557 0.466 1.00 0.00 H new ATOM 0 HA LEU A 515 -4.458 -8.746 -0.267 1.00 0.00 H new ATOM 0 HB2 LEU A 515 -5.838 -6.140 -1.008 1.00 0.00 H new ATOM 0 HB3 LEU A 515 -4.309 -6.673 -1.678 1.00 0.00 H new ATOM 0 HG LEU A 515 -7.006 -8.016 -2.008 1.00 0.00 H new ATOM 0 HD11 LEU A 515 -6.667 -7.487 -4.391 1.00 0.00 H new ATOM 0 HD12 LEU A 515 -6.686 -6.019 -3.385 1.00 0.00 H new ATOM 0 HD13 LEU A 515 -5.141 -6.666 -3.987 1.00 0.00 H new ATOM 0 HD21 LEU A 515 -5.842 -9.620 -3.473 1.00 0.00 H new ATOM 0 HD22 LEU A 515 -4.283 -8.884 -3.032 1.00 0.00 H new ATOM 0 HD23 LEU A 515 -5.257 -9.713 -1.794 1.00 0.00 H new ATOM 137 N HIS A 516 -3.493 -7.708 1.909 1.00 0.00 N ATOM 138 CA HIS A 516 -2.618 -7.059 2.880 1.00 0.00 C ATOM 139 C HIS A 516 -1.170 -7.015 2.391 1.00 0.00 C ATOM 140 O HIS A 516 -0.314 -6.397 3.025 1.00 0.00 O ATOM 141 CB HIS A 516 -2.690 -7.783 4.226 1.00 0.00 C ATOM 142 CG HIS A 516 -2.412 -9.252 4.133 1.00 0.00 C ATOM 143 ND1 HIS A 516 -3.215 -10.207 4.721 1.00 0.00 N ATOM 144 CD2 HIS A 516 -1.412 -9.929 3.521 1.00 0.00 C ATOM 145 CE1 HIS A 516 -2.720 -11.407 4.475 1.00 0.00 C ATOM 146 NE2 HIS A 516 -1.627 -11.266 3.748 1.00 0.00 N ATOM 0 H HIS A 516 -3.596 -8.714 2.041 1.00 0.00 H new ATOM 0 HA HIS A 516 -2.965 -6.033 3.002 1.00 0.00 H new ATOM 0 HB2 HIS A 516 -1.975 -7.329 4.912 1.00 0.00 H new ATOM 0 HB3 HIS A 516 -3.681 -7.636 4.656 1.00 0.00 H new ATOM 0 HD2 HIS A 516 -0.597 -9.498 2.959 1.00 0.00 H new ATOM 0 HE1 HIS A 516 -3.138 -12.344 4.811 1.00 0.00 H new ATOM 0 HE2 HIS A 516 -1.038 -12.027 3.410 1.00 0.00 H new ATOM 155 N TYR A 517 -0.894 -7.678 1.271 1.00 0.00 N ATOM 156 CA TYR A 517 0.454 -7.714 0.718 1.00 0.00 C ATOM 157 C TYR A 517 0.863 -6.360 0.143 1.00 0.00 C ATOM 158 O TYR A 517 1.934 -5.842 0.457 1.00 0.00 O ATOM 159 CB TYR A 517 0.552 -8.790 -0.362 1.00 0.00 C ATOM 160 CG TYR A 517 0.361 -10.193 0.169 1.00 0.00 C ATOM 161 CD1 TYR A 517 1.104 -10.653 1.249 1.00 0.00 C ATOM 162 CD2 TYR A 517 -0.564 -11.056 -0.405 1.00 0.00 C ATOM 163 CE1 TYR A 517 0.933 -11.933 1.741 1.00 0.00 C ATOM 164 CE2 TYR A 517 -0.742 -12.337 0.081 1.00 0.00 C ATOM 165 CZ TYR A 517 0.009 -12.770 1.154 1.00 0.00 C ATOM 166 OH TYR A 517 -0.166 -14.045 1.641 1.00 0.00 O ATOM 0 H TYR A 517 -1.586 -8.197 0.730 1.00 0.00 H new ATOM 0 HA TYR A 517 1.139 -7.953 1.531 1.00 0.00 H new ATOM 0 HB2 TYR A 517 -0.198 -8.594 -1.128 1.00 0.00 H new ATOM 0 HB3 TYR A 517 1.527 -8.722 -0.845 1.00 0.00 H new ATOM 0 HD1 TYR A 517 1.828 -9.999 1.712 1.00 0.00 H new ATOM 0 HD2 TYR A 517 -1.154 -10.720 -1.245 1.00 0.00 H new ATOM 0 HE1 TYR A 517 1.520 -12.275 2.580 1.00 0.00 H new ATOM 0 HE2 TYR A 517 -1.465 -12.996 -0.377 1.00 0.00 H new ATOM 0 HH TYR A 517 -0.855 -14.504 1.117 1.00 0.00 H new ATOM 176 N TRP A 518 0.011 -5.793 -0.706 1.00 0.00 N ATOM 177 CA TRP A 518 0.299 -4.502 -1.325 1.00 0.00 C ATOM 178 C TRP A 518 -0.651 -3.410 -0.835 1.00 0.00 C ATOM 179 O TRP A 518 -0.665 -2.308 -1.378 1.00 0.00 O ATOM 180 CB TRP A 518 0.216 -4.620 -2.847 1.00 0.00 C ATOM 181 CG TRP A 518 1.345 -5.405 -3.441 1.00 0.00 C ATOM 182 CD1 TRP A 518 2.592 -4.944 -3.751 1.00 0.00 C ATOM 183 CD2 TRP A 518 1.330 -6.793 -3.794 1.00 0.00 C ATOM 184 NE1 TRP A 518 3.353 -5.960 -4.277 1.00 0.00 N ATOM 185 CE2 TRP A 518 2.600 -7.105 -4.314 1.00 0.00 C ATOM 186 CE3 TRP A 518 0.365 -7.801 -3.722 1.00 0.00 C ATOM 187 CZ2 TRP A 518 2.930 -8.384 -4.758 1.00 0.00 C ATOM 188 CZ3 TRP A 518 0.694 -9.070 -4.163 1.00 0.00 C ATOM 189 CH2 TRP A 518 1.967 -9.351 -4.674 1.00 0.00 C ATOM 0 H TRP A 518 -0.881 -6.205 -0.981 1.00 0.00 H new ATOM 0 HA TRP A 518 1.310 -4.217 -1.034 1.00 0.00 H new ATOM 0 HB2 TRP A 518 -0.728 -5.093 -3.117 1.00 0.00 H new ATOM 0 HB3 TRP A 518 0.208 -3.621 -3.282 1.00 0.00 H new ATOM 0 HD1 TRP A 518 2.931 -3.929 -3.604 1.00 0.00 H new ATOM 0 HE1 TRP A 518 4.320 -5.876 -4.589 1.00 0.00 H new ATOM 0 HE3 TRP A 518 -0.619 -7.593 -3.329 1.00 0.00 H new ATOM 0 HZ2 TRP A 518 3.911 -8.603 -5.154 1.00 0.00 H new ATOM 0 HZ3 TRP A 518 -0.043 -9.857 -4.112 1.00 0.00 H new ATOM 0 HH2 TRP A 518 2.193 -10.353 -5.009 1.00 0.00 H new ATOM 200 N THR A 519 -1.433 -3.718 0.197 1.00 0.00 N ATOM 201 CA THR A 519 -2.378 -2.758 0.763 1.00 0.00 C ATOM 202 C THR A 519 -3.413 -2.327 -0.283 1.00 0.00 C ATOM 203 O THR A 519 -4.581 -2.704 -0.191 1.00 0.00 O ATOM 204 CB THR A 519 -1.630 -1.544 1.351 1.00 0.00 C ATOM 205 OG1 THR A 519 -1.461 -0.527 0.380 1.00 0.00 O ATOM 206 CG2 THR A 519 -0.257 -1.896 1.888 1.00 0.00 C ATOM 0 H THR A 519 -1.431 -4.627 0.659 1.00 0.00 H new ATOM 0 HA THR A 519 -2.917 -3.244 1.576 1.00 0.00 H new ATOM 0 HB THR A 519 -2.254 -1.196 2.174 1.00 0.00 H new ATOM 0 HG1 THR A 519 -1.540 0.351 0.809 1.00 0.00 H new ATOM 0 HG21 THR A 519 0.218 -1.000 2.288 1.00 0.00 H new ATOM 0 HG22 THR A 519 -0.355 -2.639 2.680 1.00 0.00 H new ATOM 0 HG23 THR A 519 0.355 -2.303 1.083 1.00 0.00 H new ATOM 214 N THR A 520 -2.989 -1.557 -1.285 1.00 0.00 N ATOM 215 CA THR A 520 -3.896 -1.111 -2.339 1.00 0.00 C ATOM 216 C THR A 520 -3.169 -0.153 -3.268 1.00 0.00 C ATOM 217 O THR A 520 -2.969 -0.443 -4.448 1.00 0.00 O ATOM 218 CB THR A 520 -5.135 -0.438 -1.735 1.00 0.00 C ATOM 219 OG1 THR A 520 -6.176 -1.380 -1.551 1.00 0.00 O ATOM 220 CG2 THR A 520 -5.684 0.688 -2.586 1.00 0.00 C ATOM 0 H THR A 520 -2.028 -1.231 -1.388 1.00 0.00 H new ATOM 0 HA THR A 520 -4.227 -1.978 -2.911 1.00 0.00 H new ATOM 0 HB THR A 520 -4.801 -0.023 -0.784 1.00 0.00 H new ATOM 0 HG1 THR A 520 -5.896 -2.053 -0.896 1.00 0.00 H new ATOM 0 HG21 THR A 520 -6.559 1.119 -2.099 1.00 0.00 H new ATOM 0 HG22 THR A 520 -4.921 1.457 -2.708 1.00 0.00 H new ATOM 0 HG23 THR A 520 -5.967 0.300 -3.564 1.00 0.00 H new ATOM 228 N GLN A 521 -2.742 0.975 -2.717 1.00 0.00 N ATOM 229 CA GLN A 521 -2.000 1.956 -3.486 1.00 0.00 C ATOM 230 C GLN A 521 -0.596 1.438 -3.733 1.00 0.00 C ATOM 231 O GLN A 521 0.146 1.979 -4.553 1.00 0.00 O ATOM 232 CB GLN A 521 -1.966 3.305 -2.766 1.00 0.00 C ATOM 233 CG GLN A 521 -2.819 4.370 -3.436 1.00 0.00 C ATOM 234 CD GLN A 521 -4.296 4.210 -3.138 1.00 0.00 C ATOM 235 OE1 GLN A 521 -5.115 4.094 -4.049 1.00 0.00 O ATOM 236 NE2 GLN A 521 -4.645 4.201 -1.857 1.00 0.00 N ATOM 0 H GLN A 521 -2.898 1.230 -1.742 1.00 0.00 H new ATOM 0 HA GLN A 521 -2.498 2.111 -4.443 1.00 0.00 H new ATOM 0 HB2 GLN A 521 -2.308 3.169 -1.740 1.00 0.00 H new ATOM 0 HB3 GLN A 521 -0.935 3.655 -2.715 1.00 0.00 H new ATOM 0 HG2 GLN A 521 -2.490 5.355 -3.104 1.00 0.00 H new ATOM 0 HG3 GLN A 521 -2.664 4.329 -4.514 1.00 0.00 H new ATOM 0 HE21 GLN A 521 -3.933 4.300 -1.134 1.00 0.00 H new ATOM 0 HE22 GLN A 521 -5.625 4.095 -1.596 1.00 0.00 H new ATOM 245 N ASP A 522 -0.244 0.370 -3.025 1.00 0.00 N ATOM 246 CA ASP A 522 1.055 -0.235 -3.177 1.00 0.00 C ATOM 247 C ASP A 522 1.020 -1.345 -4.225 1.00 0.00 C ATOM 248 O ASP A 522 2.060 -1.852 -4.642 1.00 0.00 O ATOM 249 CB ASP A 522 1.566 -0.780 -1.846 1.00 0.00 C ATOM 250 CG ASP A 522 3.044 -0.512 -1.643 1.00 0.00 C ATOM 251 OD1 ASP A 522 3.427 0.674 -1.563 1.00 0.00 O ATOM 252 OD2 ASP A 522 3.818 -1.489 -1.566 1.00 0.00 O ATOM 0 H ASP A 522 -0.848 -0.088 -2.342 1.00 0.00 H new ATOM 0 HA ASP A 522 1.743 0.540 -3.517 1.00 0.00 H new ATOM 0 HB2 ASP A 522 1.002 -0.328 -1.030 1.00 0.00 H new ATOM 0 HB3 ASP A 522 1.385 -1.854 -1.802 1.00 0.00 H new ATOM 257 N GLU A 523 -0.191 -1.722 -4.642 1.00 0.00 N ATOM 258 CA GLU A 523 -0.377 -2.773 -5.638 1.00 0.00 C ATOM 259 C GLU A 523 0.587 -2.603 -6.811 1.00 0.00 C ATOM 260 O GLU A 523 0.958 -3.574 -7.470 1.00 0.00 O ATOM 261 CB GLU A 523 -1.825 -2.759 -6.138 1.00 0.00 C ATOM 262 CG GLU A 523 -2.125 -1.648 -7.134 1.00 0.00 C ATOM 263 CD GLU A 523 -2.283 -2.161 -8.552 1.00 0.00 C ATOM 264 OE1 GLU A 523 -3.329 -2.777 -8.848 1.00 0.00 O ATOM 265 OE2 GLU A 523 -1.361 -1.947 -9.367 1.00 0.00 O ATOM 0 H GLU A 523 -1.060 -1.311 -4.301 1.00 0.00 H new ATOM 0 HA GLU A 523 -0.164 -3.733 -5.168 1.00 0.00 H new ATOM 0 HB2 GLU A 523 -2.047 -3.720 -6.603 1.00 0.00 H new ATOM 0 HB3 GLU A 523 -2.493 -2.656 -5.283 1.00 0.00 H new ATOM 0 HG2 GLU A 523 -3.038 -1.134 -6.834 1.00 0.00 H new ATOM 0 HG3 GLU A 523 -1.321 -0.913 -7.105 1.00 0.00 H new ATOM 272 N GLY A 524 0.989 -1.363 -7.062 1.00 0.00 N ATOM 273 CA GLY A 524 1.906 -1.085 -8.148 1.00 0.00 C ATOM 274 C GLY A 524 1.717 0.306 -8.712 1.00 0.00 C ATOM 275 O GLY A 524 1.749 0.499 -9.928 1.00 0.00 O ATOM 0 H GLY A 524 0.695 -0.544 -6.530 1.00 0.00 H new ATOM 0 HA2 GLY A 524 2.931 -1.196 -7.794 1.00 0.00 H new ATOM 0 HA3 GLY A 524 1.762 -1.819 -8.940 1.00 0.00 H new ATOM 279 N ALA A 525 1.509 1.279 -7.828 1.00 0.00 N ATOM 280 CA ALA A 525 1.303 2.660 -8.255 1.00 0.00 C ATOM 281 C ALA A 525 2.327 3.613 -7.642 1.00 0.00 C ATOM 282 O ALA A 525 2.549 4.709 -8.158 1.00 0.00 O ATOM 283 CB ALA A 525 -0.108 3.111 -7.910 1.00 0.00 C ATOM 0 H ALA A 525 1.479 1.138 -6.818 1.00 0.00 H new ATOM 0 HA ALA A 525 1.439 2.690 -9.336 1.00 0.00 H new ATOM 0 HB1 ALA A 525 -0.250 4.142 -8.233 1.00 0.00 H new ATOM 0 HB2 ALA A 525 -0.829 2.470 -8.417 1.00 0.00 H new ATOM 0 HB3 ALA A 525 -0.258 3.045 -6.832 1.00 0.00 H new ATOM 289 N ALA A 526 2.954 3.198 -6.546 1.00 0.00 N ATOM 290 CA ALA A 526 3.953 4.027 -5.882 1.00 0.00 C ATOM 291 C ALA A 526 5.078 3.175 -5.321 1.00 0.00 C ATOM 292 O ALA A 526 5.691 3.513 -4.311 1.00 0.00 O ATOM 293 CB ALA A 526 3.312 4.857 -4.781 1.00 0.00 C ATOM 0 H ALA A 526 2.789 2.296 -6.100 1.00 0.00 H new ATOM 0 HA ALA A 526 4.378 4.705 -6.623 1.00 0.00 H new ATOM 0 HB1 ALA A 526 4.073 5.469 -4.297 1.00 0.00 H new ATOM 0 HB2 ALA A 526 2.546 5.503 -5.211 1.00 0.00 H new ATOM 0 HB3 ALA A 526 2.856 4.195 -4.045 1.00 0.00 H new ATOM 299 N ILE A 527 5.333 2.063 -5.987 1.00 0.00 N ATOM 300 CA ILE A 527 6.372 1.141 -5.569 1.00 0.00 C ATOM 301 C ILE A 527 7.684 1.387 -6.309 1.00 0.00 C ATOM 302 O ILE A 527 8.759 1.056 -5.814 1.00 0.00 O ATOM 303 CB ILE A 527 5.905 -0.310 -5.779 1.00 0.00 C ATOM 304 CG1 ILE A 527 5.574 -0.576 -7.253 1.00 0.00 C ATOM 305 CG2 ILE A 527 4.678 -0.561 -4.922 1.00 0.00 C ATOM 306 CD1 ILE A 527 6.790 -0.709 -8.141 1.00 0.00 C ATOM 0 H ILE A 527 4.830 1.776 -6.826 1.00 0.00 H new ATOM 0 HA ILE A 527 6.559 1.311 -4.509 1.00 0.00 H new ATOM 0 HB ILE A 527 6.710 -0.985 -5.489 1.00 0.00 H new ATOM 0 HG12 ILE A 527 4.984 -1.490 -7.323 1.00 0.00 H new ATOM 0 HG13 ILE A 527 4.950 0.236 -7.627 1.00 0.00 H new ATOM 0 HG21 ILE A 527 4.339 -1.587 -5.064 1.00 0.00 H new ATOM 0 HG22 ILE A 527 4.928 -0.403 -3.873 1.00 0.00 H new ATOM 0 HG23 ILE A 527 3.884 0.127 -5.213 1.00 0.00 H new ATOM 0 HD11 ILE A 527 6.473 -0.896 -9.167 1.00 0.00 H new ATOM 0 HD12 ILE A 527 7.371 0.213 -8.103 1.00 0.00 H new ATOM 0 HD13 ILE A 527 7.405 -1.540 -7.794 1.00 0.00 H new ATOM 318 N GLY A 528 7.588 1.973 -7.495 1.00 0.00 N ATOM 319 CA GLY A 528 8.770 2.250 -8.295 1.00 0.00 C ATOM 320 C GLY A 528 9.890 2.953 -7.539 1.00 0.00 C ATOM 321 O GLY A 528 11.013 3.034 -8.039 1.00 0.00 O ATOM 0 H GLY A 528 6.708 2.264 -7.921 1.00 0.00 H new ATOM 0 HA2 GLY A 528 9.152 1.311 -8.695 1.00 0.00 H new ATOM 0 HA3 GLY A 528 8.481 2.865 -9.147 1.00 0.00 H new ATOM 325 N LEU A 529 9.603 3.480 -6.348 1.00 0.00 N ATOM 326 CA LEU A 529 10.618 4.184 -5.573 1.00 0.00 C ATOM 327 C LEU A 529 11.244 3.286 -4.506 1.00 0.00 C ATOM 328 O LEU A 529 12.465 3.247 -4.353 1.00 0.00 O ATOM 329 CB LEU A 529 10.005 5.424 -4.916 1.00 0.00 C ATOM 330 CG LEU A 529 10.922 6.165 -3.937 1.00 0.00 C ATOM 331 CD1 LEU A 529 11.122 7.608 -4.378 1.00 0.00 C ATOM 332 CD2 LEU A 529 10.350 6.113 -2.526 1.00 0.00 C ATOM 0 H LEU A 529 8.685 3.432 -5.905 1.00 0.00 H new ATOM 0 HA LEU A 529 11.410 4.484 -6.259 1.00 0.00 H new ATOM 0 HB2 LEU A 529 9.701 6.118 -5.700 1.00 0.00 H new ATOM 0 HB3 LEU A 529 9.101 5.125 -4.386 1.00 0.00 H new ATOM 0 HG LEU A 529 11.893 5.669 -3.934 1.00 0.00 H new ATOM 0 HD11 LEU A 529 11.776 8.117 -3.670 1.00 0.00 H new ATOM 0 HD12 LEU A 529 11.576 7.626 -5.369 1.00 0.00 H new ATOM 0 HD13 LEU A 529 10.158 8.115 -4.411 1.00 0.00 H new ATOM 0 HD21 LEU A 529 11.014 6.644 -1.844 1.00 0.00 H new ATOM 0 HD22 LEU A 529 9.367 6.583 -2.514 1.00 0.00 H new ATOM 0 HD23 LEU A 529 10.259 5.074 -2.208 1.00 0.00 H new ATOM 344 N ALA A 530 10.401 2.591 -3.752 1.00 0.00 N ATOM 345 CA ALA A 530 10.872 1.722 -2.675 1.00 0.00 C ATOM 346 C ALA A 530 10.827 0.242 -3.041 1.00 0.00 C ATOM 347 O ALA A 530 11.145 -0.611 -2.213 1.00 0.00 O ATOM 348 CB ALA A 530 10.043 1.958 -1.433 1.00 0.00 C ATOM 0 H ALA A 530 9.387 2.611 -3.865 1.00 0.00 H new ATOM 0 HA ALA A 530 11.916 1.977 -2.495 1.00 0.00 H new ATOM 0 HB1 ALA A 530 10.396 1.309 -0.631 1.00 0.00 H new ATOM 0 HB2 ALA A 530 10.137 2.999 -1.125 1.00 0.00 H new ATOM 0 HB3 ALA A 530 8.997 1.736 -1.646 1.00 0.00 H new ATOM 354 N TRP A 531 10.420 -0.069 -4.261 1.00 0.00 N ATOM 355 CA TRP A 531 10.325 -1.460 -4.695 1.00 0.00 C ATOM 356 C TRP A 531 11.698 -2.123 -4.839 1.00 0.00 C ATOM 357 O TRP A 531 11.873 -3.021 -5.661 1.00 0.00 O ATOM 358 CB TRP A 531 9.555 -1.544 -6.010 1.00 0.00 C ATOM 359 CG TRP A 531 9.186 -2.942 -6.404 1.00 0.00 C ATOM 360 CD1 TRP A 531 8.132 -3.670 -5.933 1.00 0.00 C ATOM 361 CD2 TRP A 531 9.863 -3.777 -7.350 1.00 0.00 C ATOM 362 NE1 TRP A 531 8.111 -4.908 -6.529 1.00 0.00 N ATOM 363 CE2 TRP A 531 9.163 -4.998 -7.402 1.00 0.00 C ATOM 364 CE3 TRP A 531 10.991 -3.615 -8.159 1.00 0.00 C ATOM 365 CZ2 TRP A 531 9.554 -6.047 -8.230 1.00 0.00 C ATOM 366 CZ3 TRP A 531 11.378 -4.656 -8.980 1.00 0.00 C ATOM 367 CH2 TRP A 531 10.662 -5.859 -9.011 1.00 0.00 C ATOM 0 H TRP A 531 10.151 0.616 -4.967 1.00 0.00 H new ATOM 0 HA TRP A 531 9.787 -2.007 -3.920 1.00 0.00 H new ATOM 0 HB2 TRP A 531 8.646 -0.947 -5.927 1.00 0.00 H new ATOM 0 HB3 TRP A 531 10.157 -1.100 -6.802 1.00 0.00 H new ATOM 0 HD1 TRP A 531 7.419 -3.324 -5.199 1.00 0.00 H new ATOM 0 HE1 TRP A 531 7.424 -5.641 -6.351 1.00 0.00 H new ATOM 0 HE3 TRP A 531 11.551 -2.691 -8.142 1.00 0.00 H new ATOM 0 HZ2 TRP A 531 9.003 -6.975 -8.255 1.00 0.00 H new ATOM 0 HZ3 TRP A 531 12.248 -4.540 -9.609 1.00 0.00 H new ATOM 0 HH2 TRP A 531 10.991 -6.654 -9.664 1.00 0.00 H new ATOM 378 N ILE A 532 12.664 -1.690 -4.030 1.00 0.00 N ATOM 379 CA ILE A 532 14.004 -2.259 -4.071 1.00 0.00 C ATOM 380 C ILE A 532 14.731 -2.040 -2.743 1.00 0.00 C ATOM 381 O ILE A 532 15.686 -1.266 -2.667 1.00 0.00 O ATOM 382 CB ILE A 532 14.844 -1.656 -5.216 1.00 0.00 C ATOM 383 CG1 ILE A 532 14.990 -0.140 -5.037 1.00 0.00 C ATOM 384 CG2 ILE A 532 14.213 -1.979 -6.563 1.00 0.00 C ATOM 385 CD1 ILE A 532 16.413 0.302 -4.775 1.00 0.00 C ATOM 0 H ILE A 532 12.541 -0.948 -3.341 1.00 0.00 H new ATOM 0 HA ILE A 532 13.889 -3.328 -4.249 1.00 0.00 H new ATOM 0 HB ILE A 532 15.839 -2.100 -5.186 1.00 0.00 H new ATOM 0 HG12 ILE A 532 14.621 0.361 -5.932 1.00 0.00 H new ATOM 0 HG13 ILE A 532 14.359 0.183 -4.209 1.00 0.00 H new ATOM 0 HG21 ILE A 532 14.817 -1.547 -7.361 1.00 0.00 H new ATOM 0 HG22 ILE A 532 14.162 -3.060 -6.691 1.00 0.00 H new ATOM 0 HG23 ILE A 532 13.207 -1.562 -6.603 1.00 0.00 H new ATOM 0 HD11 ILE A 532 16.442 1.385 -4.659 1.00 0.00 H new ATOM 0 HD12 ILE A 532 16.779 -0.171 -3.864 1.00 0.00 H new ATOM 0 HD13 ILE A 532 17.045 0.010 -5.614 1.00 0.00 H new ATOM 397 N PRO A 533 14.290 -2.724 -1.673 1.00 0.00 N ATOM 398 CA PRO A 533 14.905 -2.603 -0.348 1.00 0.00 C ATOM 399 C PRO A 533 16.411 -2.838 -0.397 1.00 0.00 C ATOM 400 O PRO A 533 16.866 -3.971 -0.544 1.00 0.00 O ATOM 401 CB PRO A 533 14.218 -3.699 0.482 1.00 0.00 C ATOM 402 CG PRO A 533 13.500 -4.561 -0.505 1.00 0.00 C ATOM 403 CD PRO A 533 13.169 -3.672 -1.668 1.00 0.00 C ATOM 0 HA PRO A 533 14.778 -1.604 0.069 1.00 0.00 H new ATOM 0 HB2 PRO A 533 14.948 -4.277 1.049 1.00 0.00 H new ATOM 0 HB3 PRO A 533 13.524 -3.267 1.203 1.00 0.00 H new ATOM 0 HG2 PRO A 533 14.124 -5.398 -0.819 1.00 0.00 H new ATOM 0 HG3 PRO A 533 12.596 -4.984 -0.068 1.00 0.00 H new ATOM 0 HD2 PRO A 533 13.107 -4.231 -2.601 1.00 0.00 H new ATOM 0 HD3 PRO A 533 12.212 -3.168 -1.534 1.00 0.00 H new ATOM 411 N TYR A 534 17.184 -1.760 -0.290 1.00 0.00 N ATOM 412 CA TYR A 534 18.638 -1.864 -0.340 1.00 0.00 C ATOM 413 C TYR A 534 19.256 -1.921 1.057 1.00 0.00 C ATOM 414 O TYR A 534 20.005 -2.845 1.372 1.00 0.00 O ATOM 415 CB TYR A 534 19.222 -0.683 -1.116 1.00 0.00 C ATOM 416 CG TYR A 534 20.270 -1.080 -2.132 1.00 0.00 C ATOM 417 CD1 TYR A 534 21.431 -1.735 -1.740 1.00 0.00 C ATOM 418 CD2 TYR A 534 20.097 -0.800 -3.481 1.00 0.00 C ATOM 419 CE1 TYR A 534 22.391 -2.099 -2.665 1.00 0.00 C ATOM 420 CE2 TYR A 534 21.053 -1.161 -4.412 1.00 0.00 C ATOM 421 CZ TYR A 534 22.197 -1.811 -4.000 1.00 0.00 C ATOM 422 OH TYR A 534 23.150 -2.171 -4.923 1.00 0.00 O ATOM 0 H TYR A 534 16.830 -0.811 -0.169 1.00 0.00 H new ATOM 0 HA TYR A 534 18.882 -2.796 -0.849 1.00 0.00 H new ATOM 0 HB2 TYR A 534 18.413 -0.160 -1.627 1.00 0.00 H new ATOM 0 HB3 TYR A 534 19.662 0.022 -0.410 1.00 0.00 H new ATOM 0 HD1 TYR A 534 21.586 -1.963 -0.696 1.00 0.00 H new ATOM 0 HD2 TYR A 534 19.202 -0.292 -3.808 1.00 0.00 H new ATOM 0 HE1 TYR A 534 23.289 -2.606 -2.344 1.00 0.00 H new ATOM 0 HE2 TYR A 534 20.904 -0.935 -5.458 1.00 0.00 H new ATOM 0 HH TYR A 534 22.859 -1.896 -5.818 1.00 0.00 H new ATOM 432 N PHE A 535 18.952 -0.927 1.889 1.00 0.00 N ATOM 433 CA PHE A 535 19.500 -0.877 3.242 1.00 0.00 C ATOM 434 C PHE A 535 18.404 -0.924 4.305 1.00 0.00 C ATOM 435 O PHE A 535 18.594 -1.494 5.379 1.00 0.00 O ATOM 436 CB PHE A 535 20.344 0.387 3.422 1.00 0.00 C ATOM 437 CG PHE A 535 21.687 0.129 4.041 1.00 0.00 C ATOM 438 CD1 PHE A 535 21.791 -0.521 5.260 1.00 0.00 C ATOM 439 CD2 PHE A 535 22.847 0.535 3.401 1.00 0.00 C ATOM 440 CE1 PHE A 535 23.027 -0.760 5.831 1.00 0.00 C ATOM 441 CE2 PHE A 535 24.086 0.298 3.965 1.00 0.00 C ATOM 442 CZ PHE A 535 24.175 -0.351 5.183 1.00 0.00 C ATOM 0 H PHE A 535 18.334 -0.151 1.652 1.00 0.00 H new ATOM 0 HA PHE A 535 20.127 -1.759 3.373 1.00 0.00 H new ATOM 0 HB2 PHE A 535 20.486 0.861 2.451 1.00 0.00 H new ATOM 0 HB3 PHE A 535 19.796 1.094 4.045 1.00 0.00 H new ATOM 0 HD1 PHE A 535 20.896 -0.845 5.770 1.00 0.00 H new ATOM 0 HD2 PHE A 535 22.782 1.043 2.450 1.00 0.00 H new ATOM 0 HE1 PHE A 535 23.094 -1.266 6.783 1.00 0.00 H new ATOM 0 HE2 PHE A 535 24.983 0.619 3.456 1.00 0.00 H new ATOM 0 HZ PHE A 535 25.142 -0.538 5.627 1.00 0.00 H new ATOM 452 N GLY A 536 17.265 -0.309 4.008 1.00 0.00 N ATOM 453 CA GLY A 536 16.168 -0.283 4.960 1.00 0.00 C ATOM 454 C GLY A 536 15.289 -1.518 4.885 1.00 0.00 C ATOM 455 O GLY A 536 15.586 -2.449 4.136 1.00 0.00 O ATOM 0 H GLY A 536 17.081 0.171 3.127 1.00 0.00 H new ATOM 0 HA2 GLY A 536 16.571 -0.191 5.968 1.00 0.00 H new ATOM 0 HA3 GLY A 536 15.558 0.602 4.779 1.00 0.00 H new ATOM 459 N PRO A 537 14.187 -1.550 5.657 1.00 0.00 N ATOM 460 CA PRO A 537 13.257 -2.683 5.670 1.00 0.00 C ATOM 461 C PRO A 537 12.710 -2.984 4.281 1.00 0.00 C ATOM 462 O PRO A 537 13.309 -2.602 3.277 1.00 0.00 O ATOM 463 CB PRO A 537 12.129 -2.225 6.610 1.00 0.00 C ATOM 464 CG PRO A 537 12.294 -0.749 6.735 1.00 0.00 C ATOM 465 CD PRO A 537 13.760 -0.484 6.574 1.00 0.00 C ATOM 0 HA PRO A 537 13.740 -3.604 5.997 1.00 0.00 H new ATOM 0 HB2 PRO A 537 11.150 -2.478 6.202 1.00 0.00 H new ATOM 0 HB3 PRO A 537 12.205 -2.713 7.582 1.00 0.00 H new ATOM 0 HG2 PRO A 537 11.717 -0.226 5.973 1.00 0.00 H new ATOM 0 HG3 PRO A 537 11.937 -0.397 7.703 1.00 0.00 H new ATOM 0 HD2 PRO A 537 13.948 0.506 6.159 1.00 0.00 H new ATOM 0 HD3 PRO A 537 14.287 -0.535 7.527 1.00 0.00 H new ATOM 473 N ALA A 538 11.573 -3.673 4.226 1.00 0.00 N ATOM 474 CA ALA A 538 10.950 -4.025 2.953 1.00 0.00 C ATOM 475 C ALA A 538 10.961 -2.848 1.986 1.00 0.00 C ATOM 476 O ALA A 538 11.352 -2.990 0.829 1.00 0.00 O ATOM 477 CB ALA A 538 9.526 -4.511 3.166 1.00 0.00 C ATOM 0 H ALA A 538 11.064 -3.999 5.048 1.00 0.00 H new ATOM 0 HA ALA A 538 11.536 -4.833 2.514 1.00 0.00 H new ATOM 0 HB1 ALA A 538 9.081 -4.768 2.204 1.00 0.00 H new ATOM 0 HB2 ALA A 538 9.534 -5.392 3.808 1.00 0.00 H new ATOM 0 HB3 ALA A 538 8.939 -3.723 3.638 1.00 0.00 H new ATOM 483 N ALA A 539 10.531 -1.681 2.468 1.00 0.00 N ATOM 484 CA ALA A 539 10.493 -0.472 1.642 1.00 0.00 C ATOM 485 C ALA A 539 9.383 -0.540 0.607 1.00 0.00 C ATOM 486 O ALA A 539 8.598 0.395 0.450 1.00 0.00 O ATOM 487 CB ALA A 539 11.821 -0.276 0.937 1.00 0.00 C ATOM 0 H ALA A 539 10.204 -1.547 3.425 1.00 0.00 H new ATOM 0 HA ALA A 539 10.298 0.371 2.305 1.00 0.00 H new ATOM 0 HB1 ALA A 539 11.779 0.626 0.326 1.00 0.00 H new ATOM 0 HB2 ALA A 539 12.615 -0.177 1.677 1.00 0.00 H new ATOM 0 HB3 ALA A 539 12.025 -1.136 0.300 1.00 0.00 H new ATOM 493 N GLU A 540 9.348 -1.658 -0.098 1.00 0.00 N ATOM 494 CA GLU A 540 8.373 -1.913 -1.150 1.00 0.00 C ATOM 495 C GLU A 540 6.992 -1.343 -0.819 1.00 0.00 C ATOM 496 O GLU A 540 6.249 -0.948 -1.718 1.00 0.00 O ATOM 497 CB GLU A 540 8.282 -3.422 -1.361 1.00 0.00 C ATOM 498 CG GLU A 540 8.879 -3.898 -2.673 1.00 0.00 C ATOM 499 CD GLU A 540 8.598 -5.364 -2.942 1.00 0.00 C ATOM 500 OE1 GLU A 540 7.420 -5.710 -3.171 1.00 0.00 O ATOM 501 OE2 GLU A 540 9.556 -6.164 -2.925 1.00 0.00 O ATOM 0 H GLU A 540 10.004 -2.426 0.045 1.00 0.00 H new ATOM 0 HA GLU A 540 8.706 -1.412 -2.059 1.00 0.00 H new ATOM 0 HB2 GLU A 540 8.790 -3.925 -0.538 1.00 0.00 H new ATOM 0 HB3 GLU A 540 7.235 -3.722 -1.320 1.00 0.00 H new ATOM 0 HG2 GLU A 540 8.477 -3.299 -3.490 1.00 0.00 H new ATOM 0 HG3 GLU A 540 9.957 -3.735 -2.658 1.00 0.00 H new ATOM 508 N GLY A 541 6.648 -1.304 0.464 1.00 0.00 N ATOM 509 CA GLY A 541 5.351 -0.782 0.857 1.00 0.00 C ATOM 510 C GLY A 541 5.421 0.242 1.978 1.00 0.00 C ATOM 511 O GLY A 541 4.479 1.005 2.180 1.00 0.00 O ATOM 0 H GLY A 541 7.238 -1.621 1.233 1.00 0.00 H new ATOM 0 HA2 GLY A 541 4.874 -0.326 -0.011 1.00 0.00 H new ATOM 0 HA3 GLY A 541 4.716 -1.610 1.172 1.00 0.00 H new ATOM 515 N ILE A 542 6.526 0.260 2.714 1.00 0.00 N ATOM 516 CA ILE A 542 6.686 1.200 3.822 1.00 0.00 C ATOM 517 C ILE A 542 7.459 2.453 3.411 1.00 0.00 C ATOM 518 O ILE A 542 7.332 3.499 4.047 1.00 0.00 O ATOM 519 CB ILE A 542 7.379 0.548 5.040 1.00 0.00 C ATOM 520 CG1 ILE A 542 8.634 -0.220 4.619 1.00 0.00 C ATOM 521 CG2 ILE A 542 6.411 -0.374 5.765 1.00 0.00 C ATOM 522 CD1 ILE A 542 9.881 0.634 4.572 1.00 0.00 C ATOM 0 H ILE A 542 7.322 -0.361 2.567 1.00 0.00 H new ATOM 0 HA ILE A 542 5.676 1.493 4.108 1.00 0.00 H new ATOM 0 HB ILE A 542 7.686 1.343 5.719 1.00 0.00 H new ATOM 0 HG12 ILE A 542 8.795 -1.045 5.313 1.00 0.00 H new ATOM 0 HG13 ILE A 542 8.468 -0.659 3.635 1.00 0.00 H new ATOM 0 HG21 ILE A 542 6.912 -0.827 6.621 1.00 0.00 H new ATOM 0 HG22 ILE A 542 5.551 0.200 6.110 1.00 0.00 H new ATOM 0 HG23 ILE A 542 6.076 -1.157 5.085 1.00 0.00 H new ATOM 0 HD11 ILE A 542 10.730 0.022 4.266 1.00 0.00 H new ATOM 0 HD12 ILE A 542 9.741 1.444 3.856 1.00 0.00 H new ATOM 0 HD13 ILE A 542 10.073 1.052 5.560 1.00 0.00 H new ATOM 534 N TYR A 543 8.251 2.355 2.346 1.00 0.00 N ATOM 535 CA TYR A 543 9.021 3.500 1.868 1.00 0.00 C ATOM 536 C TYR A 543 8.555 3.926 0.479 1.00 0.00 C ATOM 537 O TYR A 543 8.909 5.001 -0.006 1.00 0.00 O ATOM 538 CB TYR A 543 10.517 3.174 1.845 1.00 0.00 C ATOM 539 CG TYR A 543 11.344 4.069 2.742 1.00 0.00 C ATOM 540 CD1 TYR A 543 11.592 5.393 2.397 1.00 0.00 C ATOM 541 CD2 TYR A 543 11.875 3.591 3.933 1.00 0.00 C ATOM 542 CE1 TYR A 543 12.346 6.213 3.215 1.00 0.00 C ATOM 543 CE2 TYR A 543 12.629 4.406 4.756 1.00 0.00 C ATOM 544 CZ TYR A 543 12.862 5.715 4.392 1.00 0.00 C ATOM 545 OH TYR A 543 13.612 6.529 5.210 1.00 0.00 O ATOM 0 H TYR A 543 8.376 1.502 1.801 1.00 0.00 H new ATOM 0 HA TYR A 543 8.855 4.328 2.558 1.00 0.00 H new ATOM 0 HB2 TYR A 543 10.659 2.137 2.149 1.00 0.00 H new ATOM 0 HB3 TYR A 543 10.884 3.260 0.822 1.00 0.00 H new ATOM 0 HD1 TYR A 543 11.189 5.787 1.476 1.00 0.00 H new ATOM 0 HD2 TYR A 543 11.696 2.566 4.221 1.00 0.00 H new ATOM 0 HE1 TYR A 543 12.530 7.239 2.933 1.00 0.00 H new ATOM 0 HE2 TYR A 543 13.034 4.019 5.680 1.00 0.00 H new ATOM 0 HH TYR A 543 13.899 6.024 5.999 1.00 0.00 H new ATOM 555 N ALA A 544 7.748 3.078 -0.152 1.00 0.00 N ATOM 556 CA ALA A 544 7.218 3.357 -1.477 1.00 0.00 C ATOM 557 C ALA A 544 5.870 4.054 -1.368 1.00 0.00 C ATOM 558 O ALA A 544 5.459 4.784 -2.269 1.00 0.00 O ATOM 559 CB ALA A 544 7.078 2.060 -2.258 1.00 0.00 C ATOM 0 H ALA A 544 7.447 2.186 0.239 1.00 0.00 H new ATOM 0 HA ALA A 544 7.907 4.016 -2.004 1.00 0.00 H new ATOM 0 HB1 ALA A 544 6.681 2.274 -3.250 1.00 0.00 H new ATOM 0 HB2 ALA A 544 8.055 1.585 -2.353 1.00 0.00 H new ATOM 0 HB3 ALA A 544 6.398 1.390 -1.732 1.00 0.00 H new ATOM 565 N GLU A 545 5.180 3.810 -0.259 1.00 0.00 N ATOM 566 CA GLU A 545 3.869 4.399 -0.038 1.00 0.00 C ATOM 567 C GLU A 545 3.885 5.400 1.114 1.00 0.00 C ATOM 568 O GLU A 545 3.170 6.403 1.088 1.00 0.00 O ATOM 569 CB GLU A 545 2.881 3.286 0.275 1.00 0.00 C ATOM 570 CG GLU A 545 1.472 3.791 0.478 1.00 0.00 C ATOM 571 CD GLU A 545 0.919 4.427 -0.781 1.00 0.00 C ATOM 572 OE1 GLU A 545 0.924 3.753 -1.832 1.00 0.00 O ATOM 573 OE2 GLU A 545 0.497 5.598 -0.723 1.00 0.00 O ATOM 0 H GLU A 545 5.508 3.210 0.498 1.00 0.00 H new ATOM 0 HA GLU A 545 3.576 4.936 -0.940 1.00 0.00 H new ATOM 0 HB2 GLU A 545 2.888 2.561 -0.539 1.00 0.00 H new ATOM 0 HB3 GLU A 545 3.206 2.760 1.173 1.00 0.00 H new ATOM 0 HG2 GLU A 545 0.829 2.965 0.781 1.00 0.00 H new ATOM 0 HG3 GLU A 545 1.459 4.519 1.289 1.00 0.00 H new ATOM 580 N GLY A 546 4.716 5.122 2.107 1.00 0.00 N ATOM 581 CA GLY A 546 4.851 5.988 3.265 1.00 0.00 C ATOM 582 C GLY A 546 3.559 6.661 3.695 1.00 0.00 C ATOM 583 O GLY A 546 3.589 7.796 4.170 1.00 0.00 O ATOM 0 H GLY A 546 5.312 4.295 2.132 1.00 0.00 H new ATOM 0 HA2 GLY A 546 5.237 5.402 4.099 1.00 0.00 H new ATOM 0 HA3 GLY A 546 5.592 6.757 3.045 1.00 0.00 H new ATOM 587 N LEU A 547 2.416 5.983 3.541 1.00 0.00 N ATOM 588 CA LEU A 547 1.150 6.592 3.941 1.00 0.00 C ATOM 589 C LEU A 547 -0.042 5.642 3.775 1.00 0.00 C ATOM 590 O LEU A 547 -0.707 5.307 4.755 1.00 0.00 O ATOM 591 CB LEU A 547 0.965 7.910 3.168 1.00 0.00 C ATOM 592 CG LEU A 547 -0.288 8.048 2.293 1.00 0.00 C ATOM 593 CD1 LEU A 547 -0.856 9.456 2.400 1.00 0.00 C ATOM 594 CD2 LEU A 547 0.044 7.719 0.845 1.00 0.00 C ATOM 0 H LEU A 547 2.344 5.042 3.154 1.00 0.00 H new ATOM 0 HA LEU A 547 1.187 6.809 5.008 1.00 0.00 H new ATOM 0 HB2 LEU A 547 0.962 8.726 3.890 1.00 0.00 H new ATOM 0 HB3 LEU A 547 1.838 8.051 2.531 1.00 0.00 H new ATOM 0 HG LEU A 547 -1.041 7.344 2.647 1.00 0.00 H new ATOM 0 HD11 LEU A 547 -1.744 9.539 1.774 1.00 0.00 H new ATOM 0 HD12 LEU A 547 -1.122 9.663 3.437 1.00 0.00 H new ATOM 0 HD13 LEU A 547 -0.109 10.176 2.066 1.00 0.00 H new ATOM 0 HD21 LEU A 547 -0.853 7.820 0.234 1.00 0.00 H new ATOM 0 HD22 LEU A 547 0.810 8.405 0.482 1.00 0.00 H new ATOM 0 HD23 LEU A 547 0.414 6.696 0.780 1.00 0.00 H new ATOM 606 N MET A 548 -0.311 5.206 2.551 1.00 0.00 N ATOM 607 CA MET A 548 -1.427 4.292 2.304 1.00 0.00 C ATOM 608 C MET A 548 -0.980 2.842 2.427 1.00 0.00 C ATOM 609 O MET A 548 -1.709 1.926 2.054 1.00 0.00 O ATOM 610 CB MET A 548 -2.032 4.528 0.917 1.00 0.00 C ATOM 611 CG MET A 548 -3.245 5.447 0.920 1.00 0.00 C ATOM 612 SD MET A 548 -3.169 6.705 -0.373 1.00 0.00 S ATOM 613 CE MET A 548 -4.521 7.775 0.109 1.00 0.00 C ATOM 0 H MET A 548 0.220 5.465 1.719 1.00 0.00 H new ATOM 0 HA MET A 548 -2.188 4.492 3.059 1.00 0.00 H new ATOM 0 HB2 MET A 548 -1.268 4.953 0.266 1.00 0.00 H new ATOM 0 HB3 MET A 548 -2.318 3.568 0.488 1.00 0.00 H new ATOM 0 HG2 MET A 548 -4.148 4.851 0.788 1.00 0.00 H new ATOM 0 HG3 MET A 548 -3.324 5.935 1.892 1.00 0.00 H new ATOM 0 HE1 MET A 548 -4.600 8.602 -0.597 1.00 0.00 H new ATOM 0 HE2 MET A 548 -5.452 7.208 0.109 1.00 0.00 H new ATOM 0 HE3 MET A 548 -4.335 8.168 1.109 1.00 0.00 H new ATOM 623 N HIS A 549 0.217 2.630 2.954 1.00 0.00 N ATOM 624 CA HIS A 549 0.732 1.284 3.123 1.00 0.00 C ATOM 625 C HIS A 549 -0.117 0.505 4.127 1.00 0.00 C ATOM 626 O HIS A 549 0.023 -0.708 4.267 1.00 0.00 O ATOM 627 CB HIS A 549 2.189 1.333 3.586 1.00 0.00 C ATOM 628 CG HIS A 549 2.365 1.805 4.997 1.00 0.00 C ATOM 629 ND1 HIS A 549 1.496 2.684 5.611 1.00 0.00 N ATOM 630 CD2 HIS A 549 3.318 1.519 5.915 1.00 0.00 C ATOM 631 CE1 HIS A 549 1.909 2.917 6.846 1.00 0.00 C ATOM 632 NE2 HIS A 549 3.011 2.222 7.055 1.00 0.00 N ATOM 0 H HIS A 549 0.845 3.369 3.270 1.00 0.00 H new ATOM 0 HA HIS A 549 0.684 0.771 2.162 1.00 0.00 H new ATOM 0 HB2 HIS A 549 2.624 0.338 3.490 1.00 0.00 H new ATOM 0 HB3 HIS A 549 2.749 1.991 2.921 1.00 0.00 H new ATOM 0 HD2 HIS A 549 4.163 0.860 5.777 1.00 0.00 H new ATOM 0 HE1 HIS A 549 1.426 3.566 7.562 1.00 0.00 H new ATOM 0 HE2 HIS A 549 3.548 2.209 7.922 1.00 0.00 H new ATOM 641 N ASN A 550 -0.984 1.218 4.843 1.00 0.00 N ATOM 642 CA ASN A 550 -1.835 0.596 5.847 1.00 0.00 C ATOM 643 C ASN A 550 -3.229 0.275 5.319 1.00 0.00 C ATOM 644 O ASN A 550 -3.828 -0.726 5.705 1.00 0.00 O ATOM 645 CB ASN A 550 -1.941 1.508 7.066 1.00 0.00 C ATOM 646 CG ASN A 550 -0.830 1.266 8.069 1.00 0.00 C ATOM 647 OD1 ASN A 550 -0.154 2.199 8.500 1.00 0.00 O ATOM 648 ND2 ASN A 550 -0.636 0.007 8.449 1.00 0.00 N ATOM 0 H ASN A 550 -1.113 2.225 4.745 1.00 0.00 H new ATOM 0 HA ASN A 550 -1.371 -0.351 6.123 1.00 0.00 H new ATOM 0 HB2 ASN A 550 -1.913 2.548 6.741 1.00 0.00 H new ATOM 0 HB3 ASN A 550 -2.905 1.351 7.551 1.00 0.00 H new ATOM 0 HD21 ASN A 550 0.097 -0.215 9.123 1.00 0.00 H new ATOM 0 HD22 ASN A 550 -1.220 -0.737 8.066 1.00 0.00 H new ATOM 655 N GLN A 551 -3.745 1.132 4.454 1.00 0.00 N ATOM 656 CA GLN A 551 -5.075 0.931 3.892 1.00 0.00 C ATOM 657 C GLN A 551 -5.101 -0.306 3.003 1.00 0.00 C ATOM 658 O GLN A 551 -5.167 -0.206 1.778 1.00 0.00 O ATOM 659 CB GLN A 551 -5.511 2.161 3.097 1.00 0.00 C ATOM 660 CG GLN A 551 -4.523 2.558 2.018 1.00 0.00 C ATOM 661 CD GLN A 551 -5.151 2.610 0.641 1.00 0.00 C ATOM 662 OE1 GLN A 551 -4.573 2.133 -0.335 1.00 0.00 O ATOM 663 NE2 GLN A 551 -6.341 3.193 0.555 1.00 0.00 N ATOM 0 H GLN A 551 -3.267 1.971 4.125 1.00 0.00 H new ATOM 0 HA GLN A 551 -5.774 0.781 4.715 1.00 0.00 H new ATOM 0 HB2 GLN A 551 -6.480 1.964 2.638 1.00 0.00 H new ATOM 0 HB3 GLN A 551 -5.647 2.998 3.782 1.00 0.00 H new ATOM 0 HG2 GLN A 551 -4.102 3.534 2.258 1.00 0.00 H new ATOM 0 HG3 GLN A 551 -3.696 1.848 2.009 1.00 0.00 H new ATOM 0 HE21 GLN A 551 -6.783 3.575 1.391 1.00 0.00 H new ATOM 0 HE22 GLN A 551 -6.813 3.259 -0.347 1.00 0.00 H new ATOM 672 N ASP A 552 -5.048 -1.473 3.634 1.00 0.00 N ATOM 673 CA ASP A 552 -5.066 -2.740 2.914 1.00 0.00 C ATOM 674 C ASP A 552 -6.498 -3.209 2.659 1.00 0.00 C ATOM 675 O ASP A 552 -6.739 -4.396 2.451 1.00 0.00 O ATOM 676 CB ASP A 552 -4.311 -3.815 3.706 1.00 0.00 C ATOM 677 CG ASP A 552 -2.855 -3.460 3.946 1.00 0.00 C ATOM 678 OD1 ASP A 552 -2.590 -2.534 4.737 1.00 0.00 O ATOM 679 OD2 ASP A 552 -1.977 -4.114 3.345 1.00 0.00 O ATOM 0 H ASP A 552 -4.992 -1.568 4.648 1.00 0.00 H new ATOM 0 HA ASP A 552 -4.574 -2.583 1.954 1.00 0.00 H new ATOM 0 HB2 ASP A 552 -4.806 -3.966 4.666 1.00 0.00 H new ATOM 0 HB3 ASP A 552 -4.365 -4.761 3.167 1.00 0.00 H new ATOM 684 N GLY A 553 -7.445 -2.274 2.693 1.00 0.00 N ATOM 685 CA GLY A 553 -8.839 -2.616 2.481 1.00 0.00 C ATOM 686 C GLY A 553 -9.659 -2.382 3.731 1.00 0.00 C ATOM 687 O GLY A 553 -10.850 -2.077 3.663 1.00 0.00 O ATOM 0 H GLY A 553 -7.270 -1.284 2.864 1.00 0.00 H new ATOM 0 HA2 GLY A 553 -9.242 -2.019 1.662 1.00 0.00 H new ATOM 0 HA3 GLY A 553 -8.918 -3.661 2.182 1.00 0.00 H new ATOM 691 N LEU A 554 -9.001 -2.512 4.877 1.00 0.00 N ATOM 692 CA LEU A 554 -9.640 -2.303 6.169 1.00 0.00 C ATOM 693 C LEU A 554 -10.107 -0.864 6.292 1.00 0.00 C ATOM 694 O LEU A 554 -11.286 -0.584 6.515 1.00 0.00 O ATOM 695 CB LEU A 554 -8.651 -2.596 7.298 1.00 0.00 C ATOM 696 CG LEU A 554 -7.636 -3.710 7.015 1.00 0.00 C ATOM 697 CD1 LEU A 554 -6.287 -3.118 6.628 1.00 0.00 C ATOM 698 CD2 LEU A 554 -7.489 -4.622 8.224 1.00 0.00 C ATOM 0 H LEU A 554 -8.014 -2.764 4.936 1.00 0.00 H new ATOM 0 HA LEU A 554 -10.494 -2.976 6.243 1.00 0.00 H new ATOM 0 HB2 LEU A 554 -8.105 -1.680 7.526 1.00 0.00 H new ATOM 0 HB3 LEU A 554 -9.215 -2.861 8.192 1.00 0.00 H new ATOM 0 HG LEU A 554 -8.005 -4.304 6.179 1.00 0.00 H new ATOM 0 HD11 LEU A 554 -5.579 -3.923 6.431 1.00 0.00 H new ATOM 0 HD12 LEU A 554 -6.401 -2.508 5.732 1.00 0.00 H new ATOM 0 HD13 LEU A 554 -5.914 -2.499 7.444 1.00 0.00 H new ATOM 0 HD21 LEU A 554 -6.764 -5.406 8.003 1.00 0.00 H new ATOM 0 HD22 LEU A 554 -7.144 -4.040 9.079 1.00 0.00 H new ATOM 0 HD23 LEU A 554 -8.453 -5.074 8.458 1.00 0.00 H new ATOM 710 N ILE A 555 -9.153 0.041 6.147 1.00 0.00 N ATOM 711 CA ILE A 555 -9.403 1.463 6.236 1.00 0.00 C ATOM 712 C ILE A 555 -10.175 1.955 5.016 1.00 0.00 C ATOM 713 O ILE A 555 -9.672 2.745 4.217 1.00 0.00 O ATOM 714 CB ILE A 555 -8.065 2.210 6.351 1.00 0.00 C ATOM 715 CG1 ILE A 555 -7.311 1.805 7.628 1.00 0.00 C ATOM 716 CG2 ILE A 555 -8.266 3.719 6.299 1.00 0.00 C ATOM 717 CD1 ILE A 555 -8.203 1.335 8.760 1.00 0.00 C ATOM 0 H ILE A 555 -8.178 -0.196 5.963 1.00 0.00 H new ATOM 0 HA ILE A 555 -10.008 1.659 7.121 1.00 0.00 H new ATOM 0 HB ILE A 555 -7.456 1.923 5.493 1.00 0.00 H new ATOM 0 HG12 ILE A 555 -6.607 1.010 7.383 1.00 0.00 H new ATOM 0 HG13 ILE A 555 -6.724 2.656 7.974 1.00 0.00 H new ATOM 0 HG21 ILE A 555 -7.300 4.218 6.383 1.00 0.00 H new ATOM 0 HG22 ILE A 555 -8.734 3.991 5.353 1.00 0.00 H new ATOM 0 HG23 ILE A 555 -8.907 4.029 7.124 1.00 0.00 H new ATOM 0 HD11 ILE A 555 -7.589 1.070 9.621 1.00 0.00 H new ATOM 0 HD12 ILE A 555 -8.891 2.134 9.037 1.00 0.00 H new ATOM 0 HD13 ILE A 555 -8.772 0.463 8.437 1.00 0.00 H new ATOM 729 N CYS A 556 -11.402 1.474 4.884 1.00 0.00 N ATOM 730 CA CYS A 556 -12.263 1.850 3.769 1.00 0.00 C ATOM 731 C CYS A 556 -12.786 3.280 3.930 1.00 0.00 C ATOM 732 O CYS A 556 -13.418 3.822 3.024 1.00 0.00 O ATOM 733 CB CYS A 556 -13.432 0.871 3.646 1.00 0.00 C ATOM 734 SG CYS A 556 -13.676 0.213 1.963 1.00 0.00 S ATOM 0 H CYS A 556 -11.827 0.818 5.539 1.00 0.00 H new ATOM 0 HA CYS A 556 -11.668 1.808 2.857 1.00 0.00 H new ATOM 0 HB2 CYS A 556 -13.268 0.038 4.330 1.00 0.00 H new ATOM 0 HB3 CYS A 556 -14.346 1.371 3.965 1.00 0.00 H new