USER MOD reduce.3.24.130724 H: found=0, std=0, add=301, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 301 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 NoAdj-H: A 523 HIS HE2 : A 523 HIS NE2 : A 201 ZNZN :(H bumps) USER MOD NoAdj-H: A 527 HIS HE2 : A 527 HIS NE2 : A 201 ZNZN :(H bumps) USER MOD Set 1.1: A 517 HIS : no HE2:sc= 0.00877 K(o=0.041,f=-0.84) USER MOD Set 1.2: A 521 ASN : amide:sc= 0.032 K(o=0.041,f=-0.51) USER MOD Single : A 494 SER OG : rot 180:sc= -0.3 USER MOD Single : A 495 SER OG : rot 180:sc= 0 USER MOD Single : A 497 SER OG : rot 180:sc= 0 USER MOD Single : A 498 SER OG : rot 180:sc= 0 USER MOD Single : A 500 THR OG1 : rot -48:sc= 0.907 USER MOD Single : A 503 LYS NZ :NH3+ -165:sc= 0.037 (180deg=0.0127) USER MOD Single : A 512 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 515 SER OG : rot 180:sc= 0 USER MOD Single : A 522 GLN : amide:sc= -0.0657 K(o=-0.066,f=-0.79) USER MOD Single : A 528 THR OG1 : rot 180:sc= -0.437 USER MOD Single : A 531 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 533 SER OG : rot 180:sc= 0 USER MOD Single : A 536 SER OG : rot 180:sc= 0 USER MOD Single : A 537 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 493 -18.937 -8.998 -4.251 1.00 0.00 N ATOM 2 CA GLY A 493 -18.391 -10.292 -4.616 1.00 0.00 C ATOM 3 C GLY A 493 -17.256 -10.721 -3.708 1.00 0.00 C ATOM 4 O GLY A 493 -17.203 -10.327 -2.543 1.00 0.00 O ATOM 0 HA2 GLY A 493 -19.183 -11.040 -4.580 1.00 0.00 H new ATOM 0 HA3 GLY A 493 -18.034 -10.255 -5.645 1.00 0.00 H new ATOM 8 N SER A 494 -16.348 -11.532 -4.240 1.00 0.00 N ATOM 9 CA SER A 494 -15.211 -12.019 -3.467 1.00 0.00 C ATOM 10 C SER A 494 -14.034 -12.347 -4.380 1.00 0.00 C ATOM 11 O SER A 494 -14.216 -12.844 -5.491 1.00 0.00 O ATOM 12 CB SER A 494 -15.608 -13.258 -2.663 1.00 0.00 C ATOM 13 OG SER A 494 -16.956 -13.176 -2.232 1.00 0.00 O ATOM 0 H SER A 494 -16.377 -11.866 -5.203 1.00 0.00 H new ATOM 0 HA SER A 494 -14.906 -11.230 -2.779 1.00 0.00 H new ATOM 0 HB2 SER A 494 -15.472 -14.151 -3.274 1.00 0.00 H new ATOM 0 HB3 SER A 494 -14.952 -13.360 -1.798 1.00 0.00 H new ATOM 0 HG SER A 494 -17.186 -13.980 -1.722 1.00 0.00 H new ATOM 19 N SER A 495 -12.826 -12.064 -3.903 1.00 0.00 N ATOM 20 CA SER A 495 -11.618 -12.325 -4.676 1.00 0.00 C ATOM 21 C SER A 495 -10.959 -13.627 -4.232 1.00 0.00 C ATOM 22 O SER A 495 -10.296 -14.301 -5.020 1.00 0.00 O ATOM 23 CB SER A 495 -10.631 -11.165 -4.528 1.00 0.00 C ATOM 24 OG SER A 495 -11.291 -9.916 -4.645 1.00 0.00 O ATOM 0 H SER A 495 -12.658 -11.654 -2.984 1.00 0.00 H new ATOM 0 HA SER A 495 -11.902 -12.420 -5.724 1.00 0.00 H new ATOM 0 HB2 SER A 495 -10.134 -11.228 -3.560 1.00 0.00 H new ATOM 0 HB3 SER A 495 -9.856 -11.243 -5.290 1.00 0.00 H new ATOM 0 HG SER A 495 -10.639 -9.191 -4.545 1.00 0.00 H new ATOM 30 N GLY A 496 -11.148 -13.976 -2.963 1.00 0.00 N ATOM 31 CA GLY A 496 -10.566 -15.196 -2.434 1.00 0.00 C ATOM 32 C GLY A 496 -9.402 -14.927 -1.502 1.00 0.00 C ATOM 33 O GLY A 496 -8.828 -13.838 -1.514 1.00 0.00 O ATOM 0 H GLY A 496 -11.694 -13.436 -2.292 1.00 0.00 H new ATOM 0 HA2 GLY A 496 -11.332 -15.758 -1.900 1.00 0.00 H new ATOM 0 HA3 GLY A 496 -10.229 -15.822 -3.260 1.00 0.00 H new ATOM 37 N SER A 497 -9.052 -15.920 -0.691 1.00 0.00 N ATOM 38 CA SER A 497 -7.952 -15.783 0.256 1.00 0.00 C ATOM 39 C SER A 497 -6.813 -16.737 -0.093 1.00 0.00 C ATOM 40 O SER A 497 -6.641 -17.775 0.544 1.00 0.00 O ATOM 41 CB SER A 497 -8.441 -16.054 1.680 1.00 0.00 C ATOM 42 OG SER A 497 -7.610 -15.416 2.634 1.00 0.00 O ATOM 0 H SER A 497 -9.515 -16.829 -0.671 1.00 0.00 H new ATOM 0 HA SER A 497 -7.578 -14.761 0.196 1.00 0.00 H new ATOM 0 HB2 SER A 497 -9.466 -15.699 1.790 1.00 0.00 H new ATOM 0 HB3 SER A 497 -8.455 -17.128 1.865 1.00 0.00 H new ATOM 0 HG SER A 497 -7.944 -15.603 3.536 1.00 0.00 H new ATOM 48 N SER A 498 -6.038 -16.375 -1.110 1.00 0.00 N ATOM 49 CA SER A 498 -4.917 -17.199 -1.548 1.00 0.00 C ATOM 50 C SER A 498 -3.601 -16.438 -1.421 1.00 0.00 C ATOM 51 O SER A 498 -3.588 -15.212 -1.315 1.00 0.00 O ATOM 52 CB SER A 498 -5.122 -17.648 -2.996 1.00 0.00 C ATOM 53 OG SER A 498 -6.311 -18.407 -3.131 1.00 0.00 O ATOM 0 H SER A 498 -6.165 -15.517 -1.646 1.00 0.00 H new ATOM 0 HA SER A 498 -4.871 -18.078 -0.905 1.00 0.00 H new ATOM 0 HB2 SER A 498 -5.168 -16.775 -3.648 1.00 0.00 H new ATOM 0 HB3 SER A 498 -4.268 -18.243 -3.320 1.00 0.00 H new ATOM 0 HG SER A 498 -6.420 -18.681 -4.066 1.00 0.00 H new ATOM 59 N GLY A 499 -2.495 -17.175 -1.432 1.00 0.00 N ATOM 60 CA GLY A 499 -1.188 -16.554 -1.317 1.00 0.00 C ATOM 61 C GLY A 499 -0.077 -17.437 -1.849 1.00 0.00 C ATOM 62 O GLY A 499 0.083 -18.578 -1.413 1.00 0.00 O ATOM 0 H GLY A 499 -2.480 -18.191 -1.518 1.00 0.00 H new ATOM 0 HA2 GLY A 499 -1.189 -15.609 -1.861 1.00 0.00 H new ATOM 0 HA3 GLY A 499 -0.992 -16.319 -0.271 1.00 0.00 H new ATOM 66 N THR A 500 0.693 -16.912 -2.797 1.00 0.00 N ATOM 67 CA THR A 500 1.793 -17.661 -3.391 1.00 0.00 C ATOM 68 C THR A 500 3.084 -16.852 -3.369 1.00 0.00 C ATOM 69 O THR A 500 3.952 -17.027 -4.223 1.00 0.00 O ATOM 70 CB THR A 500 1.477 -18.064 -4.844 1.00 0.00 C ATOM 71 OG1 THR A 500 2.500 -18.932 -5.344 1.00 0.00 O ATOM 72 CG2 THR A 500 1.367 -16.836 -5.734 1.00 0.00 C ATOM 0 H THR A 500 0.575 -15.970 -3.170 1.00 0.00 H new ATOM 0 HA THR A 500 1.923 -18.562 -2.792 1.00 0.00 H new ATOM 0 HB THR A 500 0.520 -18.587 -4.854 1.00 0.00 H new ATOM 0 HG1 THR A 500 3.380 -18.546 -5.152 1.00 0.00 H new ATOM 0 HG21 THR A 500 1.143 -17.145 -6.755 1.00 0.00 H new ATOM 0 HG22 THR A 500 0.568 -16.191 -5.367 1.00 0.00 H new ATOM 0 HG23 THR A 500 2.310 -16.290 -5.719 1.00 0.00 H new ATOM 80 N GLY A 501 3.205 -15.965 -2.386 1.00 0.00 N ATOM 81 CA GLY A 501 4.395 -15.142 -2.272 1.00 0.00 C ATOM 82 C GLY A 501 4.492 -14.446 -0.929 1.00 0.00 C ATOM 83 O GLY A 501 3.518 -14.393 -0.179 1.00 0.00 O ATOM 0 H GLY A 501 2.500 -15.802 -1.667 1.00 0.00 H new ATOM 0 HA2 GLY A 501 5.278 -15.763 -2.420 1.00 0.00 H new ATOM 0 HA3 GLY A 501 4.394 -14.395 -3.066 1.00 0.00 H new ATOM 87 N GLU A 502 5.670 -13.911 -0.624 1.00 0.00 N ATOM 88 CA GLU A 502 5.890 -13.217 0.639 1.00 0.00 C ATOM 89 C GLU A 502 5.093 -11.917 0.692 1.00 0.00 C ATOM 90 O GLU A 502 5.258 -11.039 -0.156 1.00 0.00 O ATOM 91 CB GLU A 502 7.379 -12.924 0.834 1.00 0.00 C ATOM 92 CG GLU A 502 8.233 -14.173 0.967 1.00 0.00 C ATOM 93 CD GLU A 502 7.712 -15.125 2.026 1.00 0.00 C ATOM 94 OE1 GLU A 502 7.128 -14.644 3.020 1.00 0.00 O ATOM 95 OE2 GLU A 502 7.889 -16.350 1.862 1.00 0.00 O ATOM 0 H GLU A 502 6.487 -13.945 -1.234 1.00 0.00 H new ATOM 0 HA GLU A 502 5.547 -13.866 1.445 1.00 0.00 H new ATOM 0 HB2 GLU A 502 7.739 -12.337 -0.011 1.00 0.00 H new ATOM 0 HB3 GLU A 502 7.506 -12.311 1.726 1.00 0.00 H new ATOM 0 HG2 GLU A 502 8.269 -14.688 0.007 1.00 0.00 H new ATOM 0 HG3 GLU A 502 9.255 -13.885 1.213 1.00 0.00 H new ATOM 102 N LYS A 503 4.227 -11.800 1.693 1.00 0.00 N ATOM 103 CA LYS A 503 3.404 -10.608 1.858 1.00 0.00 C ATOM 104 C LYS A 503 3.251 -10.253 3.333 1.00 0.00 C ATOM 105 O LYS A 503 2.205 -10.470 3.944 1.00 0.00 O ATOM 106 CB LYS A 503 2.025 -10.824 1.229 1.00 0.00 C ATOM 107 CG LYS A 503 2.019 -10.692 -0.284 1.00 0.00 C ATOM 108 CD LYS A 503 0.686 -11.116 -0.875 1.00 0.00 C ATOM 109 CE LYS A 503 0.857 -11.720 -2.261 1.00 0.00 C ATOM 110 NZ LYS A 503 1.236 -13.158 -2.196 1.00 0.00 N ATOM 0 H LYS A 503 4.077 -12.517 2.403 1.00 0.00 H new ATOM 0 HA LYS A 503 3.902 -9.780 1.353 1.00 0.00 H new ATOM 0 HB2 LYS A 503 1.663 -11.816 1.500 1.00 0.00 H new ATOM 0 HB3 LYS A 503 1.325 -10.102 1.651 1.00 0.00 H new ATOM 0 HG2 LYS A 503 2.229 -9.659 -0.561 1.00 0.00 H new ATOM 0 HG3 LYS A 503 2.816 -11.303 -0.707 1.00 0.00 H new ATOM 0 HD2 LYS A 503 0.210 -11.843 -0.217 1.00 0.00 H new ATOM 0 HD3 LYS A 503 0.022 -10.254 -0.932 1.00 0.00 H new ATOM 0 HE2 LYS A 503 -0.072 -11.614 -2.820 1.00 0.00 H new ATOM 0 HE3 LYS A 503 1.622 -11.167 -2.806 1.00 0.00 H new ATOM 0 HZ1 LYS A 503 1.588 -13.467 -3.125 1.00 0.00 H new ATOM 0 HZ2 LYS A 503 1.981 -13.289 -1.483 1.00 0.00 H new ATOM 0 HZ3 LYS A 503 0.404 -13.725 -1.935 1.00 0.00 H new ATOM 124 N PRO A 504 4.319 -9.692 3.921 1.00 0.00 N ATOM 125 CA PRO A 504 4.327 -9.292 5.332 1.00 0.00 C ATOM 126 C PRO A 504 3.425 -8.091 5.599 1.00 0.00 C ATOM 127 O PRO A 504 3.097 -7.792 6.748 1.00 0.00 O ATOM 128 CB PRO A 504 5.791 -8.929 5.589 1.00 0.00 C ATOM 129 CG PRO A 504 6.327 -8.547 4.253 1.00 0.00 C ATOM 130 CD PRO A 504 5.599 -9.404 3.254 1.00 0.00 C ATOM 0 HA PRO A 504 3.949 -10.081 5.982 1.00 0.00 H new ATOM 0 HB2 PRO A 504 5.876 -8.107 6.299 1.00 0.00 H new ATOM 0 HB3 PRO A 504 6.340 -9.772 6.010 1.00 0.00 H new ATOM 0 HG2 PRO A 504 6.160 -7.488 4.054 1.00 0.00 H new ATOM 0 HG3 PRO A 504 7.403 -8.716 4.201 1.00 0.00 H new ATOM 0 HD2 PRO A 504 5.451 -8.882 2.309 1.00 0.00 H new ATOM 0 HD3 PRO A 504 6.150 -10.317 3.031 1.00 0.00 H new ATOM 138 N PHE A 505 3.028 -7.407 4.532 1.00 0.00 N ATOM 139 CA PHE A 505 2.164 -6.238 4.652 1.00 0.00 C ATOM 140 C PHE A 505 0.734 -6.573 4.241 1.00 0.00 C ATOM 141 O PHE A 505 0.289 -6.212 3.151 1.00 0.00 O ATOM 142 CB PHE A 505 2.699 -5.092 3.791 1.00 0.00 C ATOM 143 CG PHE A 505 4.124 -4.728 4.095 1.00 0.00 C ATOM 144 CD1 PHE A 505 4.439 -3.991 5.226 1.00 0.00 C ATOM 145 CD2 PHE A 505 5.149 -5.122 3.250 1.00 0.00 C ATOM 146 CE1 PHE A 505 5.749 -3.655 5.509 1.00 0.00 C ATOM 147 CE2 PHE A 505 6.461 -4.789 3.528 1.00 0.00 C ATOM 148 CZ PHE A 505 6.762 -4.054 4.658 1.00 0.00 C ATOM 0 H PHE A 505 3.290 -7.641 3.575 1.00 0.00 H new ATOM 0 HA PHE A 505 2.159 -5.927 5.697 1.00 0.00 H new ATOM 0 HB2 PHE A 505 2.620 -5.370 2.740 1.00 0.00 H new ATOM 0 HB3 PHE A 505 2.069 -4.214 3.937 1.00 0.00 H new ATOM 0 HD1 PHE A 505 3.651 -3.676 5.894 1.00 0.00 H new ATOM 0 HD2 PHE A 505 4.920 -5.696 2.364 1.00 0.00 H new ATOM 0 HE1 PHE A 505 5.981 -3.081 6.394 1.00 0.00 H new ATOM 0 HE2 PHE A 505 7.251 -5.103 2.862 1.00 0.00 H new ATOM 0 HZ PHE A 505 7.787 -3.792 4.876 1.00 0.00 H new ATOM 158 N ASP A 506 0.019 -7.268 5.119 1.00 0.00 N ATOM 159 CA ASP A 506 -1.361 -7.653 4.849 1.00 0.00 C ATOM 160 C ASP A 506 -2.329 -6.837 5.700 1.00 0.00 C ATOM 161 O ASP A 506 -2.219 -6.803 6.925 1.00 0.00 O ATOM 162 CB ASP A 506 -1.559 -9.145 5.118 1.00 0.00 C ATOM 163 CG ASP A 506 -0.803 -9.617 6.345 1.00 0.00 C ATOM 164 OD1 ASP A 506 0.409 -9.893 6.224 1.00 0.00 O ATOM 165 OD2 ASP A 506 -1.423 -9.712 7.424 1.00 0.00 O ATOM 0 H ASP A 506 0.373 -7.576 6.025 1.00 0.00 H new ATOM 0 HA ASP A 506 -1.570 -7.451 3.798 1.00 0.00 H new ATOM 0 HB2 ASP A 506 -2.622 -9.350 5.248 1.00 0.00 H new ATOM 0 HB3 ASP A 506 -1.229 -9.715 4.250 1.00 0.00 H new ATOM 170 N CYS A 507 -3.278 -6.179 5.041 1.00 0.00 N ATOM 171 CA CYS A 507 -4.265 -5.361 5.735 1.00 0.00 C ATOM 172 C CYS A 507 -5.015 -6.184 6.780 1.00 0.00 C ATOM 173 O CYS A 507 -5.741 -7.120 6.443 1.00 0.00 O ATOM 174 CB CYS A 507 -5.256 -4.761 4.735 1.00 0.00 C ATOM 175 SG CYS A 507 -6.316 -3.454 5.432 1.00 0.00 S ATOM 0 H CYS A 507 -3.384 -6.197 4.027 1.00 0.00 H new ATOM 0 HA CYS A 507 -3.738 -4.553 6.243 1.00 0.00 H new ATOM 0 HB2 CYS A 507 -4.701 -4.352 3.891 1.00 0.00 H new ATOM 0 HB3 CYS A 507 -5.889 -5.558 4.345 1.00 0.00 H new ATOM 180 N ILE A 508 -4.834 -5.827 8.047 1.00 0.00 N ATOM 181 CA ILE A 508 -5.494 -6.531 9.139 1.00 0.00 C ATOM 182 C ILE A 508 -6.925 -6.038 9.325 1.00 0.00 C ATOM 183 O ILE A 508 -7.693 -6.610 10.099 1.00 0.00 O ATOM 184 CB ILE A 508 -4.727 -6.359 10.464 1.00 0.00 C ATOM 185 CG1 ILE A 508 -4.612 -4.876 10.823 1.00 0.00 C ATOM 186 CG2 ILE A 508 -3.348 -6.994 10.364 1.00 0.00 C ATOM 187 CD1 ILE A 508 -4.103 -4.632 12.226 1.00 0.00 C ATOM 0 H ILE A 508 -4.236 -5.055 8.342 1.00 0.00 H new ATOM 0 HA ILE A 508 -5.508 -7.588 8.871 1.00 0.00 H new ATOM 0 HB ILE A 508 -5.281 -6.863 11.256 1.00 0.00 H new ATOM 0 HG12 ILE A 508 -3.943 -4.389 10.113 1.00 0.00 H new ATOM 0 HG13 ILE A 508 -5.590 -4.407 10.713 1.00 0.00 H new ATOM 0 HG21 ILE A 508 -2.818 -6.864 11.308 1.00 0.00 H new ATOM 0 HG22 ILE A 508 -3.452 -8.058 10.149 1.00 0.00 H new ATOM 0 HG23 ILE A 508 -2.784 -6.516 9.563 1.00 0.00 H new ATOM 0 HD11 ILE A 508 -4.047 -3.559 12.411 1.00 0.00 H new ATOM 0 HD12 ILE A 508 -4.783 -5.089 12.945 1.00 0.00 H new ATOM 0 HD13 ILE A 508 -3.111 -5.071 12.335 1.00 0.00 H new ATOM 199 N ASP A 509 -7.276 -4.976 8.610 1.00 0.00 N ATOM 200 CA ASP A 509 -8.617 -4.408 8.693 1.00 0.00 C ATOM 201 C ASP A 509 -9.617 -5.256 7.914 1.00 0.00 C ATOM 202 O ASP A 509 -10.683 -5.602 8.423 1.00 0.00 O ATOM 203 CB ASP A 509 -8.620 -2.974 8.160 1.00 0.00 C ATOM 204 CG ASP A 509 -7.481 -2.145 8.719 1.00 0.00 C ATOM 205 OD1 ASP A 509 -6.317 -2.412 8.352 1.00 0.00 O ATOM 206 OD2 ASP A 509 -7.753 -1.230 9.523 1.00 0.00 O ATOM 0 H ASP A 509 -6.651 -4.490 7.966 1.00 0.00 H new ATOM 0 HA ASP A 509 -8.916 -4.399 9.741 1.00 0.00 H new ATOM 0 HB2 ASP A 509 -8.551 -2.994 7.072 1.00 0.00 H new ATOM 0 HB3 ASP A 509 -9.568 -2.499 8.411 1.00 0.00 H new ATOM 211 N CYS A 510 -9.265 -5.588 6.676 1.00 0.00 N ATOM 212 CA CYS A 510 -10.131 -6.395 5.825 1.00 0.00 C ATOM 213 C CYS A 510 -9.547 -7.790 5.621 1.00 0.00 C ATOM 214 O CYS A 510 -10.279 -8.776 5.544 1.00 0.00 O ATOM 215 CB CYS A 510 -10.331 -5.711 4.471 1.00 0.00 C ATOM 216 SG CYS A 510 -8.780 -5.321 3.598 1.00 0.00 S ATOM 0 H CYS A 510 -8.386 -5.310 6.240 1.00 0.00 H new ATOM 0 HA CYS A 510 -11.096 -6.494 6.321 1.00 0.00 H new ATOM 0 HB2 CYS A 510 -10.940 -6.355 3.837 1.00 0.00 H new ATOM 0 HB3 CYS A 510 -10.893 -4.789 4.621 1.00 0.00 H new ATOM 221 N GLY A 511 -8.222 -7.864 5.534 1.00 0.00 N ATOM 222 CA GLY A 511 -7.561 -9.141 5.340 1.00 0.00 C ATOM 223 C GLY A 511 -6.854 -9.231 4.002 1.00 0.00 C ATOM 224 O GLY A 511 -6.567 -10.324 3.514 1.00 0.00 O ATOM 0 H GLY A 511 -7.595 -7.062 5.594 1.00 0.00 H new ATOM 0 HA2 GLY A 511 -6.838 -9.298 6.141 1.00 0.00 H new ATOM 0 HA3 GLY A 511 -8.296 -9.942 5.413 1.00 0.00 H new ATOM 228 N LYS A 512 -6.571 -8.077 3.406 1.00 0.00 N ATOM 229 CA LYS A 512 -5.893 -8.028 2.116 1.00 0.00 C ATOM 230 C LYS A 512 -4.401 -8.303 2.275 1.00 0.00 C ATOM 231 O LYS A 512 -3.894 -8.401 3.392 1.00 0.00 O ATOM 232 CB LYS A 512 -6.103 -6.663 1.458 1.00 0.00 C ATOM 233 CG LYS A 512 -7.286 -6.622 0.506 1.00 0.00 C ATOM 234 CD LYS A 512 -7.032 -5.681 -0.659 1.00 0.00 C ATOM 235 CE LYS A 512 -5.953 -6.220 -1.586 1.00 0.00 C ATOM 236 NZ LYS A 512 -6.535 -6.941 -2.753 1.00 0.00 N ATOM 0 H LYS A 512 -6.801 -7.163 3.796 1.00 0.00 H new ATOM 0 HA LYS A 512 -6.322 -8.802 1.479 1.00 0.00 H new ATOM 0 HB2 LYS A 512 -6.247 -5.913 2.235 1.00 0.00 H new ATOM 0 HB3 LYS A 512 -5.199 -6.389 0.913 1.00 0.00 H new ATOM 0 HG2 LYS A 512 -7.485 -7.625 0.128 1.00 0.00 H new ATOM 0 HG3 LYS A 512 -8.177 -6.302 1.046 1.00 0.00 H new ATOM 0 HD2 LYS A 512 -7.956 -5.536 -1.219 1.00 0.00 H new ATOM 0 HD3 LYS A 512 -6.733 -4.704 -0.280 1.00 0.00 H new ATOM 0 HE2 LYS A 512 -5.333 -5.396 -1.940 1.00 0.00 H new ATOM 0 HE3 LYS A 512 -5.301 -6.894 -1.031 1.00 0.00 H new ATOM 0 HZ1 LYS A 512 -5.768 -7.293 -3.361 1.00 0.00 H new ATOM 0 HZ2 LYS A 512 -7.106 -7.742 -2.416 1.00 0.00 H new ATOM 0 HZ3 LYS A 512 -7.138 -6.291 -3.297 1.00 0.00 H new ATOM 250 N ALA A 513 -3.703 -8.427 1.151 1.00 0.00 N ATOM 251 CA ALA A 513 -2.269 -8.687 1.166 1.00 0.00 C ATOM 252 C ALA A 513 -1.525 -7.712 0.261 1.00 0.00 C ATOM 253 O ALA A 513 -2.013 -7.344 -0.808 1.00 0.00 O ATOM 254 CB ALA A 513 -1.989 -10.122 0.744 1.00 0.00 C ATOM 0 H ALA A 513 -4.108 -8.351 0.218 1.00 0.00 H new ATOM 0 HA ALA A 513 -1.909 -8.543 2.185 1.00 0.00 H new ATOM 0 HB1 ALA A 513 -0.914 -10.303 0.760 1.00 0.00 H new ATOM 0 HB2 ALA A 513 -2.482 -10.807 1.434 1.00 0.00 H new ATOM 0 HB3 ALA A 513 -2.370 -10.286 -0.264 1.00 0.00 H new ATOM 260 N PHE A 514 -0.340 -7.295 0.696 1.00 0.00 N ATOM 261 CA PHE A 514 0.472 -6.360 -0.075 1.00 0.00 C ATOM 262 C PHE A 514 1.958 -6.645 0.116 1.00 0.00 C ATOM 263 O PHE A 514 2.390 -7.052 1.195 1.00 0.00 O ATOM 264 CB PHE A 514 0.160 -4.920 0.338 1.00 0.00 C ATOM 265 CG PHE A 514 -1.296 -4.567 0.227 1.00 0.00 C ATOM 266 CD1 PHE A 514 -2.161 -4.800 1.284 1.00 0.00 C ATOM 267 CD2 PHE A 514 -1.799 -4.002 -0.933 1.00 0.00 C ATOM 268 CE1 PHE A 514 -3.501 -4.476 1.186 1.00 0.00 C ATOM 269 CE2 PHE A 514 -3.138 -3.675 -1.037 1.00 0.00 C ATOM 270 CZ PHE A 514 -3.990 -3.913 0.023 1.00 0.00 C ATOM 0 H PHE A 514 0.079 -7.590 1.578 1.00 0.00 H new ATOM 0 HA PHE A 514 0.228 -6.489 -1.129 1.00 0.00 H new ATOM 0 HB2 PHE A 514 0.485 -4.767 1.367 1.00 0.00 H new ATOM 0 HB3 PHE A 514 0.740 -4.238 -0.284 1.00 0.00 H new ATOM 0 HD1 PHE A 514 -1.784 -5.240 2.195 1.00 0.00 H new ATOM 0 HD2 PHE A 514 -1.138 -3.815 -1.766 1.00 0.00 H new ATOM 0 HE1 PHE A 514 -4.165 -4.663 2.017 1.00 0.00 H new ATOM 0 HE2 PHE A 514 -3.517 -3.234 -1.947 1.00 0.00 H new ATOM 0 HZ PHE A 514 -5.037 -3.660 -0.057 1.00 0.00 H new ATOM 280 N SER A 515 2.737 -6.429 -0.939 1.00 0.00 N ATOM 281 CA SER A 515 4.175 -6.666 -0.890 1.00 0.00 C ATOM 282 C SER A 515 4.939 -5.350 -0.779 1.00 0.00 C ATOM 283 O SER A 515 6.059 -5.226 -1.275 1.00 0.00 O ATOM 284 CB SER A 515 4.630 -7.429 -2.136 1.00 0.00 C ATOM 285 OG SER A 515 3.848 -8.595 -2.334 1.00 0.00 O ATOM 0 H SER A 515 2.396 -6.090 -1.839 1.00 0.00 H new ATOM 0 HA SER A 515 4.389 -7.266 -0.006 1.00 0.00 H new ATOM 0 HB2 SER A 515 4.553 -6.783 -3.010 1.00 0.00 H new ATOM 0 HB3 SER A 515 5.680 -7.704 -2.035 1.00 0.00 H new ATOM 0 HG SER A 515 4.157 -9.064 -3.137 1.00 0.00 H new ATOM 291 N ASP A 516 4.325 -4.371 -0.124 1.00 0.00 N ATOM 292 CA ASP A 516 4.947 -3.064 0.055 1.00 0.00 C ATOM 293 C ASP A 516 4.188 -2.238 1.088 1.00 0.00 C ATOM 294 O ASP A 516 2.962 -2.128 1.032 1.00 0.00 O ATOM 295 CB ASP A 516 5.000 -2.314 -1.277 1.00 0.00 C ATOM 296 CG ASP A 516 6.304 -2.538 -2.016 1.00 0.00 C ATOM 297 OD1 ASP A 516 7.348 -2.690 -1.347 1.00 0.00 O ATOM 298 OD2 ASP A 516 6.282 -2.562 -3.265 1.00 0.00 O ATOM 0 H ASP A 516 3.398 -4.457 0.292 1.00 0.00 H new ATOM 0 HA ASP A 516 5.964 -3.219 0.416 1.00 0.00 H new ATOM 0 HB2 ASP A 516 4.170 -2.636 -1.905 1.00 0.00 H new ATOM 0 HB3 ASP A 516 4.867 -1.247 -1.096 1.00 0.00 H new ATOM 303 N HIS A 517 4.923 -1.659 2.032 1.00 0.00 N ATOM 304 CA HIS A 517 4.319 -0.842 3.079 1.00 0.00 C ATOM 305 C HIS A 517 3.408 0.224 2.478 1.00 0.00 C ATOM 306 O HIS A 517 2.227 0.309 2.818 1.00 0.00 O ATOM 307 CB HIS A 517 5.404 -0.183 3.931 1.00 0.00 C ATOM 308 CG HIS A 517 4.946 1.063 4.625 1.00 0.00 C ATOM 309 ND1 HIS A 517 5.425 2.318 4.313 1.00 0.00 N ATOM 310 CD2 HIS A 517 4.045 1.242 5.619 1.00 0.00 C ATOM 311 CE1 HIS A 517 4.840 3.215 5.087 1.00 0.00 C ATOM 312 NE2 HIS A 517 3.997 2.588 5.888 1.00 0.00 N ATOM 0 H HIS A 517 5.938 -1.740 2.094 1.00 0.00 H new ATOM 0 HA HIS A 517 3.717 -1.493 3.713 1.00 0.00 H new ATOM 0 HB2 HIS A 517 5.753 -0.897 4.677 1.00 0.00 H new ATOM 0 HB3 HIS A 517 6.257 0.057 3.296 1.00 0.00 H new ATOM 0 HD1 HIS A 517 6.122 2.522 3.597 1.00 0.00 H new ATOM 0 HD2 HIS A 517 3.471 0.470 6.109 1.00 0.00 H new ATOM 0 HE1 HIS A 517 5.020 4.280 5.068 1.00 0.00 H new ATOM 320 N ILE A 518 3.965 1.037 1.586 1.00 0.00 N ATOM 321 CA ILE A 518 3.202 2.097 0.939 1.00 0.00 C ATOM 322 C ILE A 518 1.907 1.557 0.342 1.00 0.00 C ATOM 323 O ILE A 518 0.842 2.151 0.502 1.00 0.00 O ATOM 324 CB ILE A 518 4.021 2.782 -0.171 1.00 0.00 C ATOM 325 CG1 ILE A 518 5.301 3.386 0.408 1.00 0.00 C ATOM 326 CG2 ILE A 518 3.188 3.853 -0.860 1.00 0.00 C ATOM 327 CD1 ILE A 518 5.051 4.381 1.520 1.00 0.00 C ATOM 0 H ILE A 518 4.941 0.982 1.295 1.00 0.00 H new ATOM 0 HA ILE A 518 2.965 2.831 1.709 1.00 0.00 H new ATOM 0 HB ILE A 518 4.299 2.032 -0.912 1.00 0.00 H new ATOM 0 HG12 ILE A 518 5.934 2.583 0.786 1.00 0.00 H new ATOM 0 HG13 ILE A 518 5.855 3.878 -0.391 1.00 0.00 H new ATOM 0 HG21 ILE A 518 3.781 4.328 -1.642 1.00 0.00 H new ATOM 0 HG22 ILE A 518 2.303 3.397 -1.303 1.00 0.00 H new ATOM 0 HG23 ILE A 518 2.883 4.603 -0.130 1.00 0.00 H new ATOM 0 HD11 ILE A 518 6.003 4.768 1.883 1.00 0.00 H new ATOM 0 HD12 ILE A 518 4.445 5.204 1.142 1.00 0.00 H new ATOM 0 HD13 ILE A 518 4.525 3.888 2.338 1.00 0.00 H new ATOM 339 N GLY A 519 2.007 0.425 -0.348 1.00 0.00 N ATOM 340 CA GLY A 519 0.837 -0.178 -0.959 1.00 0.00 C ATOM 341 C GLY A 519 -0.237 -0.515 0.056 1.00 0.00 C ATOM 342 O GLY A 519 -1.428 -0.348 -0.210 1.00 0.00 O ATOM 0 H GLY A 519 2.878 -0.085 -0.495 1.00 0.00 H new ATOM 0 HA2 GLY A 519 0.427 0.504 -1.704 1.00 0.00 H new ATOM 0 HA3 GLY A 519 1.133 -1.085 -1.486 1.00 0.00 H new ATOM 346 N LEU A 520 0.182 -0.993 1.223 1.00 0.00 N ATOM 347 CA LEU A 520 -0.753 -1.357 2.282 1.00 0.00 C ATOM 348 C LEU A 520 -1.386 -0.115 2.900 1.00 0.00 C ATOM 349 O LEU A 520 -2.607 0.027 2.920 1.00 0.00 O ATOM 350 CB LEU A 520 -0.038 -2.171 3.362 1.00 0.00 C ATOM 351 CG LEU A 520 -0.770 -2.300 4.699 1.00 0.00 C ATOM 352 CD1 LEU A 520 -2.155 -2.894 4.494 1.00 0.00 C ATOM 353 CD2 LEU A 520 0.039 -3.148 5.669 1.00 0.00 C ATOM 0 H LEU A 520 1.164 -1.138 1.460 1.00 0.00 H new ATOM 0 HA LEU A 520 -1.544 -1.964 1.842 1.00 0.00 H new ATOM 0 HB2 LEU A 520 0.145 -3.172 2.973 1.00 0.00 H new ATOM 0 HB3 LEU A 520 0.936 -1.717 3.546 1.00 0.00 H new ATOM 0 HG LEU A 520 -0.885 -1.304 5.127 1.00 0.00 H new ATOM 0 HD11 LEU A 520 -2.661 -2.978 5.456 1.00 0.00 H new ATOM 0 HD12 LEU A 520 -2.734 -2.247 3.835 1.00 0.00 H new ATOM 0 HD13 LEU A 520 -2.064 -3.883 4.044 1.00 0.00 H new ATOM 0 HD21 LEU A 520 -0.496 -3.229 6.615 1.00 0.00 H new ATOM 0 HD22 LEU A 520 0.185 -4.143 5.248 1.00 0.00 H new ATOM 0 HD23 LEU A 520 1.009 -2.680 5.840 1.00 0.00 H new ATOM 365 N ASN A 521 -0.545 0.784 3.401 1.00 0.00 N ATOM 366 CA ASN A 521 -1.022 2.016 4.019 1.00 0.00 C ATOM 367 C ASN A 521 -1.958 2.769 3.078 1.00 0.00 C ATOM 368 O ASN A 521 -3.023 3.232 3.486 1.00 0.00 O ATOM 369 CB ASN A 521 0.159 2.909 4.404 1.00 0.00 C ATOM 370 CG ASN A 521 -0.116 3.725 5.652 1.00 0.00 C ATOM 371 OD1 ASN A 521 -1.267 4.026 5.970 1.00 0.00 O ATOM 372 ND2 ASN A 521 0.943 4.088 6.367 1.00 0.00 N ATOM 0 H ASN A 521 0.470 0.683 3.391 1.00 0.00 H new ATOM 0 HA ASN A 521 -1.576 1.751 4.919 1.00 0.00 H new ATOM 0 HB2 ASN A 521 1.042 2.290 4.565 1.00 0.00 H new ATOM 0 HB3 ASN A 521 0.388 3.581 3.577 1.00 0.00 H new ATOM 0 HD21 ASN A 521 0.820 4.638 7.217 1.00 0.00 H new ATOM 0 HD22 ASN A 521 1.879 3.816 6.066 1.00 0.00 H new ATOM 379 N GLN A 522 -1.551 2.887 1.818 1.00 0.00 N ATOM 380 CA GLN A 522 -2.354 3.584 0.819 1.00 0.00 C ATOM 381 C GLN A 522 -3.723 2.931 0.668 1.00 0.00 C ATOM 382 O GLN A 522 -4.686 3.572 0.246 1.00 0.00 O ATOM 383 CB GLN A 522 -1.630 3.597 -0.528 1.00 0.00 C ATOM 384 CG GLN A 522 -0.652 4.751 -0.683 1.00 0.00 C ATOM 385 CD GLN A 522 -0.632 5.314 -2.090 1.00 0.00 C ATOM 386 OE1 GLN A 522 -0.975 4.625 -3.052 1.00 0.00 O ATOM 387 NE2 GLN A 522 -0.230 6.573 -2.219 1.00 0.00 N ATOM 0 H GLN A 522 -0.672 2.510 1.465 1.00 0.00 H new ATOM 0 HA GLN A 522 -2.498 4.610 1.156 1.00 0.00 H new ATOM 0 HB2 GLN A 522 -1.092 2.657 -0.651 1.00 0.00 H new ATOM 0 HB3 GLN A 522 -2.369 3.648 -1.328 1.00 0.00 H new ATOM 0 HG2 GLN A 522 -0.917 5.543 0.017 1.00 0.00 H new ATOM 0 HG3 GLN A 522 0.349 4.412 -0.417 1.00 0.00 H new ATOM 0 HE21 GLN A 522 0.045 7.107 -1.395 1.00 0.00 H new ATOM 0 HE22 GLN A 522 -0.197 7.006 -3.142 1.00 0.00 H new ATOM 396 N HIS A 523 -3.804 1.650 1.016 1.00 0.00 N ATOM 397 CA HIS A 523 -5.057 0.909 0.919 1.00 0.00 C ATOM 398 C HIS A 523 -5.887 1.078 2.188 1.00 0.00 C ATOM 399 O HIS A 523 -7.117 1.075 2.141 1.00 0.00 O ATOM 400 CB HIS A 523 -4.779 -0.574 0.671 1.00 0.00 C ATOM 401 CG HIS A 523 -5.933 -1.465 1.012 1.00 0.00 C ATOM 402 ND1 HIS A 523 -6.937 -1.772 0.118 1.00 0.00 N ATOM 403 CD2 HIS A 523 -6.239 -2.118 2.158 1.00 0.00 C ATOM 404 CE1 HIS A 523 -7.811 -2.574 0.700 1.00 0.00 C ATOM 405 NE2 HIS A 523 -7.410 -2.799 1.938 1.00 0.00 N ATOM 0 H HIS A 523 -3.017 1.104 1.367 1.00 0.00 H new ATOM 0 HA HIS A 523 -5.624 1.310 0.079 1.00 0.00 H new ATOM 0 HB2 HIS A 523 -4.519 -0.716 -0.378 1.00 0.00 H new ATOM 0 HB3 HIS A 523 -3.912 -0.876 1.258 1.00 0.00 H new ATOM 0 HD1 HIS A 523 -6.996 -1.433 -0.842 1.00 0.00 H new ATOM 0 HD2 HIS A 523 -5.668 -2.105 3.075 1.00 0.00 H new ATOM 0 HE1 HIS A 523 -8.702 -2.977 0.241 1.00 0.00 H new ATOM 413 N ARG A 524 -5.206 1.224 3.320 1.00 0.00 N ATOM 414 CA ARG A 524 -5.881 1.391 4.601 1.00 0.00 C ATOM 415 C ARG A 524 -6.682 2.690 4.628 1.00 0.00 C ATOM 416 O ARG A 524 -7.537 2.886 5.492 1.00 0.00 O ATOM 417 CB ARG A 524 -4.863 1.383 5.743 1.00 0.00 C ATOM 418 CG ARG A 524 -4.521 -0.010 6.244 1.00 0.00 C ATOM 419 CD ARG A 524 -3.119 -0.062 6.832 1.00 0.00 C ATOM 420 NE ARG A 524 -2.945 0.899 7.918 1.00 0.00 N ATOM 421 CZ ARG A 524 -3.372 0.691 9.158 1.00 0.00 C ATOM 422 NH1 ARG A 524 -3.994 -0.437 9.469 1.00 0.00 N ATOM 423 NH2 ARG A 524 -3.175 1.614 10.092 1.00 0.00 N ATOM 0 H ARG A 524 -4.188 1.230 3.376 1.00 0.00 H new ATOM 0 HA ARG A 524 -6.570 0.557 4.732 1.00 0.00 H new ATOM 0 HB2 ARG A 524 -3.949 1.874 5.407 1.00 0.00 H new ATOM 0 HB3 ARG A 524 -5.255 1.972 6.572 1.00 0.00 H new ATOM 0 HG2 ARG A 524 -5.245 -0.314 7.000 1.00 0.00 H new ATOM 0 HG3 ARG A 524 -4.599 -0.723 5.423 1.00 0.00 H new ATOM 0 HD2 ARG A 524 -2.918 -1.067 7.202 1.00 0.00 H new ATOM 0 HD3 ARG A 524 -2.389 0.141 6.048 1.00 0.00 H new ATOM 0 HE ARG A 524 -2.470 1.778 7.713 1.00 0.00 H new ATOM 0 HH11 ARG A 524 -4.146 -1.149 8.755 1.00 0.00 H new ATOM 0 HH12 ARG A 524 -4.321 -0.593 10.423 1.00 0.00 H new ATOM 0 HH21 ARG A 524 -2.696 2.483 9.857 1.00 0.00 H new ATOM 0 HH22 ARG A 524 -3.503 1.454 11.044 1.00 0.00 H new ATOM 437 N ARG A 525 -6.397 3.574 3.678 1.00 0.00 N ATOM 438 CA ARG A 525 -7.089 4.855 3.594 1.00 0.00 C ATOM 439 C ARG A 525 -8.601 4.653 3.537 1.00 0.00 C ATOM 440 O ARG A 525 -9.368 5.526 3.943 1.00 0.00 O ATOM 441 CB ARG A 525 -6.621 5.632 2.362 1.00 0.00 C ATOM 442 CG ARG A 525 -5.115 5.828 2.301 1.00 0.00 C ATOM 443 CD ARG A 525 -4.720 6.767 1.172 1.00 0.00 C ATOM 444 NE ARG A 525 -5.386 6.425 -0.082 1.00 0.00 N ATOM 445 CZ ARG A 525 -5.465 7.249 -1.121 1.00 0.00 C ATOM 446 NH1 ARG A 525 -4.921 8.457 -1.056 1.00 0.00 N ATOM 447 NH2 ARG A 525 -6.088 6.866 -2.228 1.00 0.00 N ATOM 0 H ARG A 525 -5.692 3.427 2.956 1.00 0.00 H new ATOM 0 HA ARG A 525 -6.849 5.429 4.489 1.00 0.00 H new ATOM 0 HB2 ARG A 525 -6.947 5.105 1.465 1.00 0.00 H new ATOM 0 HB3 ARG A 525 -7.107 6.608 2.352 1.00 0.00 H new ATOM 0 HG2 ARG A 525 -4.761 6.230 3.250 1.00 0.00 H new ATOM 0 HG3 ARG A 525 -4.627 4.863 2.161 1.00 0.00 H new ATOM 0 HD2 ARG A 525 -4.970 7.791 1.448 1.00 0.00 H new ATOM 0 HD3 ARG A 525 -3.640 6.730 1.031 1.00 0.00 H new ATOM 0 HE ARG A 525 -5.814 5.503 -0.165 1.00 0.00 H new ATOM 0 HH11 ARG A 525 -4.441 8.755 -0.207 1.00 0.00 H new ATOM 0 HH12 ARG A 525 -4.983 9.088 -1.855 1.00 0.00 H new ATOM 0 HH21 ARG A 525 -6.507 5.938 -2.282 1.00 0.00 H new ATOM 0 HH22 ARG A 525 -6.148 7.500 -3.025 1.00 0.00 H new ATOM 461 N ILE A 526 -9.020 3.499 3.030 1.00 0.00 N ATOM 462 CA ILE A 526 -10.439 3.183 2.922 1.00 0.00 C ATOM 463 C ILE A 526 -11.049 2.916 4.293 1.00 0.00 C ATOM 464 O ILE A 526 -12.238 3.150 4.512 1.00 0.00 O ATOM 465 CB ILE A 526 -10.675 1.958 2.019 1.00 0.00 C ATOM 466 CG1 ILE A 526 -10.230 0.679 2.731 1.00 0.00 C ATOM 467 CG2 ILE A 526 -9.936 2.122 0.699 1.00 0.00 C ATOM 468 CD1 ILE A 526 -10.350 -0.562 1.875 1.00 0.00 C ATOM 0 H ILE A 526 -8.397 2.767 2.688 1.00 0.00 H new ATOM 0 HA ILE A 526 -10.923 4.052 2.476 1.00 0.00 H new ATOM 0 HB ILE A 526 -11.742 1.881 1.808 1.00 0.00 H new ATOM 0 HG12 ILE A 526 -9.194 0.792 3.050 1.00 0.00 H new ATOM 0 HG13 ILE A 526 -10.828 0.548 3.633 1.00 0.00 H new ATOM 0 HG21 ILE A 526 -10.113 1.248 0.072 1.00 0.00 H new ATOM 0 HG22 ILE A 526 -10.298 3.014 0.188 1.00 0.00 H new ATOM 0 HG23 ILE A 526 -8.867 2.221 0.890 1.00 0.00 H new ATOM 0 HD11 ILE A 526 -10.017 -1.430 2.444 1.00 0.00 H new ATOM 0 HD12 ILE A 526 -11.390 -0.700 1.578 1.00 0.00 H new ATOM 0 HD13 ILE A 526 -9.730 -0.452 0.986 1.00 0.00 H new ATOM 480 N HIS A 527 -10.227 2.425 5.215 1.00 0.00 N ATOM 481 CA HIS A 527 -10.686 2.127 6.568 1.00 0.00 C ATOM 482 C HIS A 527 -10.500 3.334 7.482 1.00 0.00 C ATOM 483 O HIS A 527 -11.394 3.689 8.250 1.00 0.00 O ATOM 484 CB HIS A 527 -9.930 0.924 7.132 1.00 0.00 C ATOM 485 CG HIS A 527 -9.878 -0.244 6.195 1.00 0.00 C ATOM 486 ND1 HIS A 527 -11.006 -0.894 5.741 1.00 0.00 N ATOM 487 CD2 HIS A 527 -8.825 -0.876 5.626 1.00 0.00 C ATOM 488 CE1 HIS A 527 -10.649 -1.878 4.934 1.00 0.00 C ATOM 489 NE2 HIS A 527 -9.331 -1.888 4.847 1.00 0.00 N ATOM 0 H HIS A 527 -9.240 2.225 5.051 1.00 0.00 H new ATOM 0 HA HIS A 527 -11.749 1.889 6.521 1.00 0.00 H new ATOM 0 HB2 HIS A 527 -8.912 1.228 7.378 1.00 0.00 H new ATOM 0 HB3 HIS A 527 -10.403 0.612 8.063 1.00 0.00 H new ATOM 0 HD1 HIS A 527 -11.966 -0.653 5.989 1.00 0.00 H new ATOM 0 HD2 HIS A 527 -7.782 -0.630 5.760 1.00 0.00 H new ATOM 0 HE1 HIS A 527 -11.321 -2.558 4.431 1.00 0.00 H new ATOM 497 N THR A 528 -9.331 3.962 7.395 1.00 0.00 N ATOM 498 CA THR A 528 -9.027 5.128 8.215 1.00 0.00 C ATOM 499 C THR A 528 -9.937 6.300 7.865 1.00 0.00 C ATOM 500 O THR A 528 -10.204 6.562 6.693 1.00 0.00 O ATOM 501 CB THR A 528 -7.559 5.565 8.049 1.00 0.00 C ATOM 502 OG1 THR A 528 -7.331 6.015 6.709 1.00 0.00 O ATOM 503 CG2 THR A 528 -6.613 4.417 8.371 1.00 0.00 C ATOM 0 H THR A 528 -8.579 3.682 6.765 1.00 0.00 H new ATOM 0 HA THR A 528 -9.197 4.837 9.252 1.00 0.00 H new ATOM 0 HB THR A 528 -7.365 6.381 8.745 1.00 0.00 H new ATOM 0 HG1 THR A 528 -6.396 6.293 6.612 1.00 0.00 H new ATOM 0 HG21 THR A 528 -5.582 4.749 8.247 1.00 0.00 H new ATOM 0 HG22 THR A 528 -6.769 4.095 9.401 1.00 0.00 H new ATOM 0 HG23 THR A 528 -6.809 3.584 7.696 1.00 0.00 H new ATOM 511 N GLY A 529 -10.410 7.003 8.889 1.00 0.00 N ATOM 512 CA GLY A 529 -11.284 8.140 8.667 1.00 0.00 C ATOM 513 C GLY A 529 -12.742 7.806 8.913 1.00 0.00 C ATOM 514 O GLY A 529 -13.373 8.373 9.805 1.00 0.00 O ATOM 0 H GLY A 529 -10.204 6.806 9.868 1.00 0.00 H new ATOM 0 HA2 GLY A 529 -10.986 8.957 9.323 1.00 0.00 H new ATOM 0 HA3 GLY A 529 -11.163 8.493 7.643 1.00 0.00 H new ATOM 518 N GLU A 530 -13.279 6.885 8.119 1.00 0.00 N ATOM 519 CA GLU A 530 -14.673 6.479 8.255 1.00 0.00 C ATOM 520 C GLU A 530 -14.786 5.171 9.033 1.00 0.00 C ATOM 521 O GLU A 530 -13.780 4.550 9.375 1.00 0.00 O ATOM 522 CB GLU A 530 -15.318 6.323 6.876 1.00 0.00 C ATOM 523 CG GLU A 530 -15.477 7.635 6.126 1.00 0.00 C ATOM 524 CD GLU A 530 -16.128 7.455 4.768 1.00 0.00 C ATOM 525 OE1 GLU A 530 -15.568 6.712 3.935 1.00 0.00 O ATOM 526 OE2 GLU A 530 -17.197 8.059 4.539 1.00 0.00 O ATOM 0 H GLU A 530 -12.770 6.406 7.376 1.00 0.00 H new ATOM 0 HA GLU A 530 -15.199 7.257 8.809 1.00 0.00 H new ATOM 0 HB2 GLU A 530 -14.713 5.643 6.276 1.00 0.00 H new ATOM 0 HB3 GLU A 530 -16.298 5.860 6.993 1.00 0.00 H new ATOM 0 HG2 GLU A 530 -16.077 8.321 6.724 1.00 0.00 H new ATOM 0 HG3 GLU A 530 -14.498 8.097 5.997 1.00 0.00 H new ATOM 533 N LYS A 531 -16.019 4.759 9.310 1.00 0.00 N ATOM 534 CA LYS A 531 -16.266 3.526 10.046 1.00 0.00 C ATOM 535 C LYS A 531 -16.135 2.311 9.133 1.00 0.00 C ATOM 536 O LYS A 531 -16.206 2.414 7.908 1.00 0.00 O ATOM 537 CB LYS A 531 -17.660 3.555 10.677 1.00 0.00 C ATOM 538 CG LYS A 531 -17.647 3.833 12.170 1.00 0.00 C ATOM 539 CD LYS A 531 -18.765 4.781 12.570 1.00 0.00 C ATOM 540 CE LYS A 531 -18.228 6.161 12.917 1.00 0.00 C ATOM 541 NZ LYS A 531 -17.570 6.181 14.252 1.00 0.00 N ATOM 0 H LYS A 531 -16.863 5.262 9.035 1.00 0.00 H new ATOM 0 HA LYS A 531 -15.518 3.448 10.835 1.00 0.00 H new ATOM 0 HB2 LYS A 531 -18.259 4.318 10.179 1.00 0.00 H new ATOM 0 HB3 LYS A 531 -18.150 2.598 10.499 1.00 0.00 H new ATOM 0 HG2 LYS A 531 -17.751 2.896 12.717 1.00 0.00 H new ATOM 0 HG3 LYS A 531 -16.686 4.262 12.453 1.00 0.00 H new ATOM 0 HD2 LYS A 531 -19.483 4.863 11.754 1.00 0.00 H new ATOM 0 HD3 LYS A 531 -19.301 4.372 13.426 1.00 0.00 H new ATOM 0 HE2 LYS A 531 -17.514 6.475 12.156 1.00 0.00 H new ATOM 0 HE3 LYS A 531 -19.045 6.882 12.904 1.00 0.00 H new ATOM 0 HZ1 LYS A 531 -17.218 7.139 14.451 1.00 0.00 H new ATOM 0 HZ2 LYS A 531 -18.258 5.906 14.982 1.00 0.00 H new ATOM 0 HZ3 LYS A 531 -16.774 5.512 14.257 1.00 0.00 H new ATOM 555 N PRO A 532 -15.939 1.131 9.740 1.00 0.00 N ATOM 556 CA PRO A 532 -15.796 -0.126 9.000 1.00 0.00 C ATOM 557 C PRO A 532 -17.102 -0.567 8.349 1.00 0.00 C ATOM 558 O PRO A 532 -18.128 0.101 8.477 1.00 0.00 O ATOM 559 CB PRO A 532 -15.373 -1.126 10.079 1.00 0.00 C ATOM 560 CG PRO A 532 -15.905 -0.561 11.350 1.00 0.00 C ATOM 561 CD PRO A 532 -15.844 0.934 11.197 1.00 0.00 C ATOM 0 HA PRO A 532 -15.085 -0.037 8.179 1.00 0.00 H new ATOM 0 HB2 PRO A 532 -15.784 -2.116 9.884 1.00 0.00 H new ATOM 0 HB3 PRO A 532 -14.289 -1.233 10.117 1.00 0.00 H new ATOM 0 HG2 PRO A 532 -16.928 -0.894 11.527 1.00 0.00 H new ATOM 0 HG3 PRO A 532 -15.311 -0.891 12.202 1.00 0.00 H new ATOM 0 HD2 PRO A 532 -16.662 1.426 11.723 1.00 0.00 H new ATOM 0 HD3 PRO A 532 -14.916 1.342 11.598 1.00 0.00 H new ATOM 569 N SER A 533 -17.057 -1.696 7.649 1.00 0.00 N ATOM 570 CA SER A 533 -18.237 -2.225 6.974 1.00 0.00 C ATOM 571 C SER A 533 -18.413 -3.711 7.271 1.00 0.00 C ATOM 572 O SER A 533 -19.003 -4.448 6.483 1.00 0.00 O ATOM 573 CB SER A 533 -18.128 -2.005 5.464 1.00 0.00 C ATOM 574 OG SER A 533 -16.808 -2.241 5.008 1.00 0.00 O ATOM 0 H SER A 533 -16.216 -2.262 7.534 1.00 0.00 H new ATOM 0 HA SER A 533 -19.110 -1.691 7.350 1.00 0.00 H new ATOM 0 HB2 SER A 533 -18.819 -2.670 4.946 1.00 0.00 H new ATOM 0 HB3 SER A 533 -18.423 -0.985 5.220 1.00 0.00 H new ATOM 0 HG SER A 533 -16.765 -2.095 4.040 1.00 0.00 H new ATOM 580 N GLY A 534 -17.895 -4.144 8.417 1.00 0.00 N ATOM 581 CA GLY A 534 -18.005 -5.540 8.799 1.00 0.00 C ATOM 582 C GLY A 534 -17.069 -6.433 8.009 1.00 0.00 C ATOM 583 O GLY A 534 -17.483 -7.152 7.100 1.00 0.00 O ATOM 0 H GLY A 534 -17.402 -3.554 9.087 1.00 0.00 H new ATOM 0 HA2 GLY A 534 -17.787 -5.641 9.862 1.00 0.00 H new ATOM 0 HA3 GLY A 534 -19.032 -5.874 8.651 1.00 0.00 H new ATOM 587 N PRO A 535 -15.774 -6.392 8.355 1.00 0.00 N ATOM 588 CA PRO A 535 -14.749 -7.197 7.683 1.00 0.00 C ATOM 589 C PRO A 535 -14.886 -8.684 7.991 1.00 0.00 C ATOM 590 O PRO A 535 -15.689 -9.082 8.836 1.00 0.00 O ATOM 591 CB PRO A 535 -13.438 -6.651 8.254 1.00 0.00 C ATOM 592 CG PRO A 535 -13.810 -6.085 9.582 1.00 0.00 C ATOM 593 CD PRO A 535 -15.210 -5.558 9.430 1.00 0.00 C ATOM 0 HA PRO A 535 -14.820 -7.124 6.598 1.00 0.00 H new ATOM 0 HB2 PRO A 535 -12.691 -7.439 8.354 1.00 0.00 H new ATOM 0 HB3 PRO A 535 -13.010 -5.888 7.604 1.00 0.00 H new ATOM 0 HG2 PRO A 535 -13.763 -6.848 10.359 1.00 0.00 H new ATOM 0 HG3 PRO A 535 -13.123 -5.290 9.874 1.00 0.00 H new ATOM 0 HD2 PRO A 535 -15.779 -5.656 10.355 1.00 0.00 H new ATOM 0 HD3 PRO A 535 -15.215 -4.501 9.163 1.00 0.00 H new ATOM 601 N SER A 536 -14.097 -9.502 7.302 1.00 0.00 N ATOM 602 CA SER A 536 -14.133 -10.946 7.500 1.00 0.00 C ATOM 603 C SER A 536 -13.054 -11.386 8.484 1.00 0.00 C ATOM 604 O SER A 536 -12.132 -12.120 8.126 1.00 0.00 O ATOM 605 CB SER A 536 -13.947 -11.670 6.165 1.00 0.00 C ATOM 606 OG SER A 536 -14.109 -13.069 6.316 1.00 0.00 O ATOM 0 H SER A 536 -13.425 -9.189 6.601 1.00 0.00 H new ATOM 0 HA SER A 536 -15.107 -11.207 7.914 1.00 0.00 H new ATOM 0 HB2 SER A 536 -14.669 -11.293 5.440 1.00 0.00 H new ATOM 0 HB3 SER A 536 -12.955 -11.457 5.767 1.00 0.00 H new ATOM 0 HG SER A 536 -13.987 -13.508 5.448 1.00 0.00 H new ATOM 612 N SER A 537 -13.176 -10.933 9.728 1.00 0.00 N ATOM 613 CA SER A 537 -12.209 -11.275 10.765 1.00 0.00 C ATOM 614 C SER A 537 -12.909 -11.525 12.098 1.00 0.00 C ATOM 615 O SER A 537 -13.679 -10.691 12.573 1.00 0.00 O ATOM 616 CB SER A 537 -11.177 -10.158 10.919 1.00 0.00 C ATOM 617 OG SER A 537 -10.143 -10.538 11.810 1.00 0.00 O ATOM 0 H SER A 537 -13.935 -10.328 10.042 1.00 0.00 H new ATOM 0 HA SER A 537 -11.699 -12.190 10.464 1.00 0.00 H new ATOM 0 HB2 SER A 537 -10.751 -9.915 9.945 1.00 0.00 H new ATOM 0 HB3 SER A 537 -11.665 -9.256 11.287 1.00 0.00 H new ATOM 0 HG SER A 537 -9.495 -9.807 11.890 1.00 0.00 H new ATOM 623 N GLY A 538 -12.634 -12.680 12.696 1.00 0.00 N ATOM 624 CA GLY A 538 -13.244 -13.020 13.968 1.00 0.00 C ATOM 625 C GLY A 538 -12.273 -13.698 14.914 1.00 0.00 C ATOM 626 O GLY A 538 -11.872 -14.830 14.649 1.00 0.00 O ATOM 0 H GLY A 538 -12.000 -13.386 12.322 1.00 0.00 H new ATOM 0 HA2 GLY A 538 -13.630 -12.114 14.436 1.00 0.00 H new ATOM 0 HA3 GLY A 538 -14.096 -13.677 13.795 1.00 0.00 H new TER 630 GLY A 538 HETATM 631 ZN ZN A 201 -8.104 -3.240 3.866 1.00 0.00 ZN