USER MOD reduce.3.24.130724 H: found=0, std=0, add=425, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 424 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 36 ASN : amide:sc= -0.278 K(o=-1.2,f=-15!) USER MOD Set 1.2: A 39 THR OG1 : rot 180:sc= -0.966 USER MOD Single : A 14 THR OG1 : rot 180:sc= -0.326 USER MOD Single : A 20 THR OG1 : rot -57:sc= -2.68! USER MOD Single : A 23 CYS SG : rot 180:sc= -1.06 USER MOD Single : A 27 THR OG1 : rot -6:sc= -1.04 USER MOD Single : A 35 TYR OH : rot 180:sc= -0.216 USER MOD Single : A 38 THR OG1 : rot 180:sc= 0 USER MOD Single : A 42 SER OG : rot 36:sc= 0.859 USER MOD Single : A 43 MET CE :methyl -159:sc= -1.87 (180deg=-4.19!) USER MOD Single : A 58 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 61 GLN : amide:sc= 0 X(o=0,f=-0.15) USER MOD Single : A 65 HIS : no HD1:sc= -0.244 K(o=-0.24,f=-14!) USER MOD ----------------------------------------------------------------- ATOM 120 N PRO A 11 -5.438 -10.212 -6.016 1.00 0.00 N ATOM 121 CA PRO A 11 -6.596 -9.798 -5.218 1.00 0.00 C ATOM 122 C PRO A 11 -7.776 -10.751 -5.370 1.00 0.00 C ATOM 123 O PRO A 11 -7.978 -11.341 -6.432 1.00 0.00 O ATOM 124 CB PRO A 11 -6.944 -8.420 -5.788 1.00 0.00 C ATOM 125 CG PRO A 11 -6.422 -8.444 -7.183 1.00 0.00 C ATOM 126 CD PRO A 11 -5.190 -9.305 -7.149 1.00 0.00 C ATOM 0 HA PRO A 11 -6.374 -9.790 -4.151 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -8.020 -8.245 -5.771 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -6.482 -7.623 -5.206 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -7.164 -8.851 -7.870 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -6.185 -7.438 -7.529 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -5.058 -9.854 -8.081 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -4.289 -8.711 -6.998 1.00 0.00 H new ATOM 134 N VAL A 12 -8.554 -10.898 -4.303 1.00 0.00 N ATOM 135 CA VAL A 12 -9.716 -11.779 -4.318 1.00 0.00 C ATOM 136 C VAL A 12 -10.965 -11.033 -4.773 1.00 0.00 C ATOM 137 O VAL A 12 -11.892 -11.630 -5.320 1.00 0.00 O ATOM 138 CB VAL A 12 -9.975 -12.391 -2.929 1.00 0.00 C ATOM 139 CG1 VAL A 12 -8.819 -13.291 -2.518 1.00 0.00 C ATOM 140 CG2 VAL A 12 -10.200 -11.295 -1.898 1.00 0.00 C ATOM 0 H VAL A 12 -8.401 -10.418 -3.416 1.00 0.00 H new ATOM 0 HA VAL A 12 -9.497 -12.580 -5.024 1.00 0.00 H new ATOM 0 HB VAL A 12 -10.877 -13.000 -2.982 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -9.020 -13.715 -1.534 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -8.709 -14.096 -3.244 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -7.899 -12.708 -2.481 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -10.382 -11.745 -0.922 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -9.317 -10.658 -1.845 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -11.063 -10.695 -2.187 1.00 0.00 H new ATOM 150 N ALA A 13 -10.982 -9.724 -4.544 1.00 0.00 N ATOM 151 CA ALA A 13 -12.117 -8.895 -4.933 1.00 0.00 C ATOM 152 C ALA A 13 -11.722 -7.424 -5.009 1.00 0.00 C ATOM 153 O ALA A 13 -10.617 -7.046 -4.617 1.00 0.00 O ATOM 154 CB ALA A 13 -13.268 -9.085 -3.957 1.00 0.00 C ATOM 0 H ALA A 13 -10.223 -9.215 -4.091 1.00 0.00 H new ATOM 0 HA ALA A 13 -12.441 -9.208 -5.925 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -14.108 -8.460 -4.259 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -13.575 -10.131 -3.956 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -12.946 -8.800 -2.955 1.00 0.00 H new ATOM 160 N THR A 14 -12.631 -6.597 -5.517 1.00 0.00 N ATOM 161 CA THR A 14 -12.376 -5.168 -5.646 1.00 0.00 C ATOM 162 C THR A 14 -13.679 -4.376 -5.646 1.00 0.00 C ATOM 163 O THR A 14 -14.544 -4.586 -6.495 1.00 0.00 O ATOM 164 CB THR A 14 -11.595 -4.851 -6.935 1.00 0.00 C ATOM 165 OG1 THR A 14 -10.480 -5.739 -7.064 1.00 0.00 O ATOM 166 CG2 THR A 14 -11.105 -3.410 -6.930 1.00 0.00 C ATOM 0 H THR A 14 -13.550 -6.893 -5.846 1.00 0.00 H new ATOM 0 HA THR A 14 -11.775 -4.874 -4.785 1.00 0.00 H new ATOM 0 HB THR A 14 -12.266 -4.987 -7.783 1.00 0.00 H new ATOM 0 HG1 THR A 14 -9.990 -5.531 -7.887 1.00 0.00 H new ATOM 0 HG21 THR A 14 -10.556 -3.209 -7.850 1.00 0.00 H new ATOM 0 HG22 THR A 14 -11.959 -2.736 -6.862 1.00 0.00 H new ATOM 0 HG23 THR A 14 -10.449 -3.252 -6.074 1.00 0.00 H new ATOM 174 N ALA A 15 -13.810 -3.463 -4.689 1.00 0.00 N ATOM 175 CA ALA A 15 -15.006 -2.637 -4.581 1.00 0.00 C ATOM 176 C ALA A 15 -14.650 -1.154 -4.567 1.00 0.00 C ATOM 177 O ALA A 15 -13.841 -0.693 -3.762 1.00 0.00 O ATOM 178 CB ALA A 15 -15.791 -3.005 -3.330 1.00 0.00 C ATOM 0 H ALA A 15 -13.103 -3.277 -3.978 1.00 0.00 H new ATOM 0 HA ALA A 15 -15.628 -2.826 -5.456 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -16.682 -2.380 -3.262 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -16.086 -4.053 -3.381 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -15.168 -2.846 -2.450 1.00 0.00 H new ATOM 184 N PRO A 16 -15.267 -0.388 -5.478 1.00 0.00 N ATOM 185 CA PRO A 16 -15.030 1.054 -5.591 1.00 0.00 C ATOM 186 C PRO A 16 -15.602 1.830 -4.409 1.00 0.00 C ATOM 187 O PRO A 16 -16.770 1.666 -4.054 1.00 0.00 O ATOM 188 CB PRO A 16 -15.759 1.434 -6.882 1.00 0.00 C ATOM 189 CG PRO A 16 -16.818 0.398 -7.038 1.00 0.00 C ATOM 190 CD PRO A 16 -16.244 -0.870 -6.469 1.00 0.00 C ATOM 0 HA PRO A 16 -13.966 1.292 -5.600 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -16.190 2.433 -6.814 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -15.079 1.437 -7.734 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -17.727 0.686 -6.510 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -17.086 0.269 -8.087 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -17.014 -1.488 -6.007 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -15.769 -1.477 -7.239 1.00 0.00 H new ATOM 198 N ILE A 17 -14.773 2.674 -3.804 1.00 0.00 N ATOM 199 CA ILE A 17 -15.198 3.475 -2.663 1.00 0.00 C ATOM 200 C ILE A 17 -16.052 4.657 -3.109 1.00 0.00 C ATOM 201 O ILE A 17 -15.747 5.343 -4.085 1.00 0.00 O ATOM 202 CB ILE A 17 -13.991 4.001 -1.864 1.00 0.00 C ATOM 203 CG1 ILE A 17 -13.181 2.834 -1.294 1.00 0.00 C ATOM 204 CG2 ILE A 17 -14.456 4.925 -0.748 1.00 0.00 C ATOM 205 CD1 ILE A 17 -12.317 3.218 -0.113 1.00 0.00 C ATOM 0 H ILE A 17 -13.803 2.821 -4.085 1.00 0.00 H new ATOM 0 HA ILE A 17 -15.791 2.822 -2.022 1.00 0.00 H new ATOM 0 HB ILE A 17 -13.349 4.570 -2.537 1.00 0.00 H new ATOM 0 HG12 ILE A 17 -13.865 2.041 -0.991 1.00 0.00 H new ATOM 0 HG13 ILE A 17 -12.547 2.424 -2.080 1.00 0.00 H new ATOM 0 HG21 ILE A 17 -13.591 5.288 -0.193 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -14.994 5.771 -1.176 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -15.116 4.379 -0.075 1.00 0.00 H new ATOM 0 HD11 ILE A 17 -11.772 2.342 0.239 1.00 0.00 H new ATOM 0 HD12 ILE A 17 -11.609 3.989 -0.416 1.00 0.00 H new ATOM 0 HD13 ILE A 17 -12.947 3.600 0.690 1.00 0.00 H new ATOM 217 N PRO A 18 -17.148 4.904 -2.377 1.00 0.00 N ATOM 218 CA PRO A 18 -18.069 6.005 -2.676 1.00 0.00 C ATOM 219 C PRO A 18 -17.452 7.370 -2.391 1.00 0.00 C ATOM 220 O PRO A 18 -16.884 7.595 -1.323 1.00 0.00 O ATOM 221 CB PRO A 18 -19.250 5.746 -1.737 1.00 0.00 C ATOM 222 CG PRO A 18 -18.671 4.968 -0.606 1.00 0.00 C ATOM 223 CD PRO A 18 -17.574 4.128 -1.200 1.00 0.00 C ATOM 0 HA PRO A 18 -18.343 6.031 -3.731 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -19.692 6.680 -1.390 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -20.040 5.187 -2.239 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -18.280 5.632 0.165 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -19.429 4.343 -0.134 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -16.754 3.982 -0.497 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -17.933 3.138 -1.480 1.00 0.00 H new ATOM 231 N GLY A 19 -17.568 8.280 -3.354 1.00 0.00 N ATOM 232 CA GLY A 19 -17.016 9.612 -3.186 1.00 0.00 C ATOM 233 C GLY A 19 -15.593 9.718 -3.696 1.00 0.00 C ATOM 234 O GLY A 19 -15.279 10.588 -4.509 1.00 0.00 O ATOM 0 H GLY A 19 -18.034 8.119 -4.247 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -17.642 10.331 -3.714 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -17.041 9.882 -2.130 1.00 0.00 H new ATOM 238 N THR A 20 -14.726 8.832 -3.215 1.00 0.00 N ATOM 239 CA THR A 20 -13.327 8.831 -3.624 1.00 0.00 C ATOM 240 C THR A 20 -13.082 7.826 -4.743 1.00 0.00 C ATOM 241 O THR A 20 -13.720 6.775 -4.818 1.00 0.00 O ATOM 242 CB THR A 20 -12.396 8.504 -2.442 1.00 0.00 C ATOM 243 OG1 THR A 20 -12.192 7.089 -2.356 1.00 0.00 O ATOM 244 CG2 THR A 20 -12.981 9.016 -1.134 1.00 0.00 C ATOM 0 H THR A 20 -14.969 8.106 -2.541 1.00 0.00 H new ATOM 0 HA THR A 20 -13.103 9.835 -3.986 1.00 0.00 H new ATOM 0 HB THR A 20 -11.440 9.000 -2.614 1.00 0.00 H new ATOM 0 HG1 THR A 20 -13.058 6.638 -2.267 1.00 0.00 H new ATOM 0 HG21 THR A 20 -12.306 8.773 -0.314 1.00 0.00 H new ATOM 0 HG22 THR A 20 -13.109 10.097 -1.191 1.00 0.00 H new ATOM 0 HG23 THR A 20 -13.948 8.545 -0.959 1.00 0.00 H new ATOM 252 N PRO A 21 -12.135 8.152 -5.636 1.00 0.00 N ATOM 253 CA PRO A 21 -11.783 7.289 -6.767 1.00 0.00 C ATOM 254 C PRO A 21 -11.067 6.017 -6.325 1.00 0.00 C ATOM 255 O PRO A 21 -10.737 5.162 -7.147 1.00 0.00 O ATOM 256 CB PRO A 21 -10.848 8.165 -7.604 1.00 0.00 C ATOM 257 CG PRO A 21 -10.264 9.132 -6.633 1.00 0.00 C ATOM 258 CD PRO A 21 -11.335 9.388 -5.609 1.00 0.00 C ATOM 0 HA PRO A 21 -12.665 6.945 -7.307 1.00 0.00 H new ATOM 0 HB2 PRO A 21 -10.072 7.569 -8.084 1.00 0.00 H new ATOM 0 HB3 PRO A 21 -11.392 8.679 -8.397 1.00 0.00 H new ATOM 0 HG2 PRO A 21 -9.368 8.723 -6.166 1.00 0.00 H new ATOM 0 HG3 PRO A 21 -9.971 10.056 -7.131 1.00 0.00 H new ATOM 0 HD2 PRO A 21 -10.911 9.571 -4.622 1.00 0.00 H new ATOM 0 HD3 PRO A 21 -11.935 10.261 -5.865 1.00 0.00 H new ATOM 266 N TRP A 22 -10.830 5.899 -5.024 1.00 0.00 N ATOM 267 CA TRP A 22 -10.153 4.730 -4.473 1.00 0.00 C ATOM 268 C TRP A 22 -11.069 3.511 -4.492 1.00 0.00 C ATOM 269 O TRP A 22 -12.292 3.642 -4.437 1.00 0.00 O ATOM 270 CB TRP A 22 -9.688 5.011 -3.043 1.00 0.00 C ATOM 271 CG TRP A 22 -8.519 5.947 -2.972 1.00 0.00 C ATOM 272 CD1 TRP A 22 -8.562 7.301 -2.799 1.00 0.00 C ATOM 273 CD2 TRP A 22 -7.134 5.598 -3.076 1.00 0.00 C ATOM 274 NE1 TRP A 22 -7.287 7.814 -2.788 1.00 0.00 N ATOM 275 CE2 TRP A 22 -6.394 6.790 -2.955 1.00 0.00 C ATOM 276 CE3 TRP A 22 -6.448 4.394 -3.257 1.00 0.00 C ATOM 277 CZ2 TRP A 22 -5.003 6.811 -3.011 1.00 0.00 C ATOM 278 CZ3 TRP A 22 -5.067 4.417 -3.312 1.00 0.00 C ATOM 279 CH2 TRP A 22 -4.356 5.618 -3.188 1.00 0.00 C ATOM 0 H TRP A 22 -11.096 6.598 -4.331 1.00 0.00 H new ATOM 0 HA TRP A 22 -9.284 4.518 -5.095 1.00 0.00 H new ATOM 0 HB2 TRP A 22 -10.517 5.433 -2.475 1.00 0.00 H new ATOM 0 HB3 TRP A 22 -9.420 4.069 -2.564 1.00 0.00 H new ATOM 0 HD1 TRP A 22 -9.465 7.883 -2.687 1.00 0.00 H new ATOM 0 HE1 TRP A 22 -7.045 8.798 -2.674 1.00 0.00 H new ATOM 0 HE3 TRP A 22 -6.987 3.463 -3.352 1.00 0.00 H new ATOM 0 HZ2 TRP A 22 -4.454 7.736 -2.918 1.00 0.00 H new ATOM 0 HZ3 TRP A 22 -4.526 3.493 -3.453 1.00 0.00 H new ATOM 0 HH2 TRP A 22 -3.277 5.602 -3.233 1.00 0.00 H new ATOM 290 N CYS A 23 -10.470 2.328 -4.570 1.00 0.00 N ATOM 291 CA CYS A 23 -11.233 1.085 -4.597 1.00 0.00 C ATOM 292 C CYS A 23 -10.639 0.061 -3.636 1.00 0.00 C ATOM 293 O CYS A 23 -9.474 -0.318 -3.759 1.00 0.00 O ATOM 294 CB CYS A 23 -11.266 0.513 -6.015 1.00 0.00 C ATOM 295 SG CYS A 23 -11.933 1.649 -7.254 1.00 0.00 S ATOM 0 H CYS A 23 -9.459 2.203 -4.616 1.00 0.00 H new ATOM 0 HA CYS A 23 -12.252 1.306 -4.279 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -10.254 0.230 -6.305 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -11.864 -0.398 -6.014 1.00 0.00 H new ATOM 0 HG CYS A 23 -11.918 1.076 -8.421 1.00 0.00 H new ATOM 301 N VAL A 24 -11.446 -0.382 -2.677 1.00 0.00 N ATOM 302 CA VAL A 24 -11.000 -1.361 -1.694 1.00 0.00 C ATOM 303 C VAL A 24 -10.800 -2.730 -2.334 1.00 0.00 C ATOM 304 O VAL A 24 -11.748 -3.343 -2.824 1.00 0.00 O ATOM 305 CB VAL A 24 -12.005 -1.491 -0.534 1.00 0.00 C ATOM 306 CG1 VAL A 24 -11.473 -2.438 0.531 1.00 0.00 C ATOM 307 CG2 VAL A 24 -12.312 -0.125 0.060 1.00 0.00 C ATOM 0 H VAL A 24 -12.413 -0.078 -2.560 1.00 0.00 H new ATOM 0 HA VAL A 24 -10.048 -1.004 -1.301 1.00 0.00 H new ATOM 0 HB VAL A 24 -12.933 -1.908 -0.925 1.00 0.00 H new ATOM 0 HG11 VAL A 24 -12.197 -2.517 1.342 1.00 0.00 H new ATOM 0 HG12 VAL A 24 -11.310 -3.423 0.093 1.00 0.00 H new ATOM 0 HG13 VAL A 24 -10.531 -2.054 0.922 1.00 0.00 H new ATOM 0 HG21 VAL A 24 -13.024 -0.236 0.878 1.00 0.00 H new ATOM 0 HG22 VAL A 24 -11.392 0.323 0.437 1.00 0.00 H new ATOM 0 HG23 VAL A 24 -12.740 0.518 -0.709 1.00 0.00 H new ATOM 317 N VAL A 25 -9.558 -3.205 -2.327 1.00 0.00 N ATOM 318 CA VAL A 25 -9.233 -4.504 -2.905 1.00 0.00 C ATOM 319 C VAL A 25 -8.810 -5.495 -1.827 1.00 0.00 C ATOM 320 O VAL A 25 -8.051 -5.155 -0.920 1.00 0.00 O ATOM 321 CB VAL A 25 -8.107 -4.386 -3.950 1.00 0.00 C ATOM 322 CG1 VAL A 25 -7.933 -5.699 -4.697 1.00 0.00 C ATOM 323 CG2 VAL A 25 -8.394 -3.247 -4.916 1.00 0.00 C ATOM 0 H VAL A 25 -8.761 -2.710 -1.928 1.00 0.00 H new ATOM 0 HA VAL A 25 -10.136 -4.869 -3.394 1.00 0.00 H new ATOM 0 HB VAL A 25 -7.174 -4.165 -3.431 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -7.134 -5.597 -5.431 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -7.678 -6.489 -3.990 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -8.862 -5.954 -5.206 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -7.588 -3.178 -5.647 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -9.336 -3.435 -5.431 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -8.463 -2.310 -4.363 1.00 0.00 H new ATOM 333 N TRP A 26 -9.304 -6.723 -1.934 1.00 0.00 N ATOM 334 CA TRP A 26 -8.977 -7.765 -0.968 1.00 0.00 C ATOM 335 C TRP A 26 -7.969 -8.750 -1.550 1.00 0.00 C ATOM 336 O TRP A 26 -7.804 -8.839 -2.768 1.00 0.00 O ATOM 337 CB TRP A 26 -10.244 -8.507 -0.538 1.00 0.00 C ATOM 338 CG TRP A 26 -11.078 -7.739 0.442 1.00 0.00 C ATOM 339 CD1 TRP A 26 -11.026 -7.822 1.804 1.00 0.00 C ATOM 340 CD2 TRP A 26 -12.090 -6.775 0.134 1.00 0.00 C ATOM 341 NE1 TRP A 26 -11.945 -6.966 2.362 1.00 0.00 N ATOM 342 CE2 TRP A 26 -12.610 -6.312 1.359 1.00 0.00 C ATOM 343 CE3 TRP A 26 -12.607 -6.255 -1.056 1.00 0.00 C ATOM 344 CZ2 TRP A 26 -13.621 -5.356 1.425 1.00 0.00 C ATOM 345 CZ3 TRP A 26 -13.610 -5.307 -0.989 1.00 0.00 C ATOM 346 CH2 TRP A 26 -14.108 -4.865 0.244 1.00 0.00 C ATOM 0 H TRP A 26 -9.932 -7.021 -2.680 1.00 0.00 H new ATOM 0 HA TRP A 26 -8.530 -7.289 -0.095 1.00 0.00 H new ATOM 0 HB2 TRP A 26 -10.844 -8.728 -1.421 1.00 0.00 H new ATOM 0 HB3 TRP A 26 -9.964 -9.463 -0.095 1.00 0.00 H new ATOM 0 HD1 TRP A 26 -10.361 -8.465 2.361 1.00 0.00 H new ATOM 0 HE1 TRP A 26 -12.106 -6.838 3.361 1.00 0.00 H new ATOM 0 HE3 TRP A 26 -12.229 -6.588 -2.011 1.00 0.00 H new ATOM 0 HZ2 TRP A 26 -14.007 -5.014 2.374 1.00 0.00 H new ATOM 0 HZ3 TRP A 26 -14.017 -4.900 -1.903 1.00 0.00 H new ATOM 0 HH2 TRP A 26 -14.892 -4.122 0.263 1.00 0.00 H new ATOM 357 N THR A 27 -7.296 -9.490 -0.674 1.00 0.00 N ATOM 358 CA THR A 27 -6.304 -10.468 -1.102 1.00 0.00 C ATOM 359 C THR A 27 -6.560 -11.827 -0.461 1.00 0.00 C ATOM 360 O THR A 27 -7.350 -11.944 0.475 1.00 0.00 O ATOM 361 CB THR A 27 -4.876 -10.009 -0.751 1.00 0.00 C ATOM 362 OG1 THR A 27 -4.835 -9.519 0.594 1.00 0.00 O ATOM 363 CG2 THR A 27 -4.407 -8.922 -1.706 1.00 0.00 C ATOM 0 H THR A 27 -7.420 -9.430 0.337 1.00 0.00 H new ATOM 0 HA THR A 27 -6.394 -10.557 -2.185 1.00 0.00 H new ATOM 0 HB THR A 27 -4.209 -10.866 -0.845 1.00 0.00 H new ATOM 0 HG1 THR A 27 -5.743 -9.494 0.961 1.00 0.00 H new ATOM 0 HG21 THR A 27 -3.396 -8.614 -1.438 1.00 0.00 H new ATOM 0 HG22 THR A 27 -4.411 -9.307 -2.726 1.00 0.00 H new ATOM 0 HG23 THR A 27 -5.077 -8.065 -1.639 1.00 0.00 H new ATOM 371 N GLY A 28 -5.886 -12.853 -0.972 1.00 0.00 N ATOM 372 CA GLY A 28 -6.055 -14.192 -0.437 1.00 0.00 C ATOM 373 C GLY A 28 -5.440 -14.347 0.939 1.00 0.00 C ATOM 374 O GLY A 28 -5.765 -15.284 1.670 1.00 0.00 O ATOM 0 H GLY A 28 -5.226 -12.781 -1.747 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -7.118 -14.428 -0.385 1.00 0.00 H new ATOM 0 HA3 GLY A 28 -5.601 -14.912 -1.118 1.00 0.00 H new ATOM 378 N ASP A 29 -4.548 -13.429 1.294 1.00 0.00 N ATOM 379 CA ASP A 29 -3.885 -13.468 2.593 1.00 0.00 C ATOM 380 C ASP A 29 -4.644 -12.629 3.616 1.00 0.00 C ATOM 381 O ASP A 29 -4.049 -11.838 4.347 1.00 0.00 O ATOM 382 CB ASP A 29 -2.446 -12.966 2.470 1.00 0.00 C ATOM 383 CG ASP A 29 -1.531 -13.568 3.518 1.00 0.00 C ATOM 384 OD1 ASP A 29 -0.996 -14.670 3.276 1.00 0.00 O ATOM 385 OD2 ASP A 29 -1.351 -12.938 4.581 1.00 0.00 O ATOM 0 H ASP A 29 -4.267 -12.648 0.701 1.00 0.00 H new ATOM 0 HA ASP A 29 -3.873 -14.503 2.936 1.00 0.00 H new ATOM 0 HB2 ASP A 29 -2.064 -13.206 1.478 1.00 0.00 H new ATOM 0 HB3 ASP A 29 -2.434 -11.880 2.562 1.00 0.00 H new ATOM 390 N GLU A 30 -5.961 -12.808 3.661 1.00 0.00 N ATOM 391 CA GLU A 30 -6.800 -12.066 4.594 1.00 0.00 C ATOM 392 C GLU A 30 -6.323 -10.622 4.725 1.00 0.00 C ATOM 393 O GLU A 30 -6.253 -10.078 5.827 1.00 0.00 O ATOM 394 CB GLU A 30 -6.797 -12.742 5.967 1.00 0.00 C ATOM 395 CG GLU A 30 -7.861 -13.817 6.118 1.00 0.00 C ATOM 396 CD GLU A 30 -9.185 -13.262 6.607 1.00 0.00 C ATOM 397 OE1 GLU A 30 -9.667 -12.272 6.019 1.00 0.00 O ATOM 398 OE2 GLU A 30 -9.739 -13.820 7.578 1.00 0.00 O ATOM 0 H GLU A 30 -6.469 -13.460 3.063 1.00 0.00 H new ATOM 0 HA GLU A 30 -7.817 -12.061 4.202 1.00 0.00 H new ATOM 0 HB2 GLU A 30 -5.817 -13.185 6.142 1.00 0.00 H new ATOM 0 HB3 GLU A 30 -6.946 -11.984 6.736 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -8.011 -14.312 5.159 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -7.509 -14.576 6.817 1.00 0.00 H new ATOM 405 N ARG A 31 -5.995 -10.009 3.593 1.00 0.00 N ATOM 406 CA ARG A 31 -5.522 -8.630 3.580 1.00 0.00 C ATOM 407 C ARG A 31 -6.305 -7.796 2.570 1.00 0.00 C ATOM 408 O ARG A 31 -6.984 -8.336 1.696 1.00 0.00 O ATOM 409 CB ARG A 31 -4.029 -8.582 3.250 1.00 0.00 C ATOM 410 CG ARG A 31 -3.132 -8.669 4.473 1.00 0.00 C ATOM 411 CD ARG A 31 -2.830 -7.291 5.041 1.00 0.00 C ATOM 412 NE ARG A 31 -2.368 -7.358 6.425 1.00 0.00 N ATOM 413 CZ ARG A 31 -2.420 -6.333 7.268 1.00 0.00 C ATOM 414 NH1 ARG A 31 -2.912 -5.168 6.870 1.00 0.00 N ATOM 415 NH2 ARG A 31 -1.980 -6.473 8.512 1.00 0.00 N ATOM 0 H ARG A 31 -6.048 -10.445 2.673 1.00 0.00 H new ATOM 0 HA ARG A 31 -5.680 -8.209 4.573 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -3.788 -9.403 2.574 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -3.813 -7.656 2.717 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -3.613 -9.281 5.236 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -2.199 -9.167 4.207 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -2.070 -6.805 4.429 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -3.726 -6.673 4.988 1.00 0.00 H new ATOM 0 HE ARG A 31 -1.984 -8.241 6.763 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -3.252 -5.057 5.915 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -2.951 -4.382 7.519 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -1.602 -7.368 8.821 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -2.020 -5.685 9.159 1.00 0.00 H new ATOM 429 N VAL A 32 -6.205 -6.476 2.695 1.00 0.00 N ATOM 430 CA VAL A 32 -6.902 -5.568 1.792 1.00 0.00 C ATOM 431 C VAL A 32 -6.098 -4.293 1.567 1.00 0.00 C ATOM 432 O VAL A 32 -5.534 -3.727 2.504 1.00 0.00 O ATOM 433 CB VAL A 32 -8.294 -5.195 2.337 1.00 0.00 C ATOM 434 CG1 VAL A 32 -8.181 -4.611 3.737 1.00 0.00 C ATOM 435 CG2 VAL A 32 -8.989 -4.220 1.398 1.00 0.00 C ATOM 0 H VAL A 32 -5.648 -6.012 3.413 1.00 0.00 H new ATOM 0 HA VAL A 32 -7.019 -6.092 0.843 1.00 0.00 H new ATOM 0 HB VAL A 32 -8.897 -6.101 2.395 1.00 0.00 H new ATOM 0 HG11 VAL A 32 -9.174 -4.354 4.105 1.00 0.00 H new ATOM 0 HG12 VAL A 32 -7.727 -5.345 4.402 1.00 0.00 H new ATOM 0 HG13 VAL A 32 -7.561 -3.715 3.708 1.00 0.00 H new ATOM 0 HG21 VAL A 32 -9.971 -3.967 1.798 1.00 0.00 H new ATOM 0 HG22 VAL A 32 -8.390 -3.314 1.306 1.00 0.00 H new ATOM 0 HG23 VAL A 32 -9.104 -4.680 0.416 1.00 0.00 H new ATOM 445 N PHE A 33 -6.049 -3.844 0.317 1.00 0.00 N ATOM 446 CA PHE A 33 -5.312 -2.634 -0.032 1.00 0.00 C ATOM 447 C PHE A 33 -6.197 -1.665 -0.811 1.00 0.00 C ATOM 448 O PHE A 33 -7.302 -2.013 -1.228 1.00 0.00 O ATOM 449 CB PHE A 33 -4.073 -2.987 -0.858 1.00 0.00 C ATOM 450 CG PHE A 33 -4.395 -3.526 -2.222 1.00 0.00 C ATOM 451 CD1 PHE A 33 -4.843 -4.828 -2.379 1.00 0.00 C ATOM 452 CD2 PHE A 33 -4.250 -2.732 -3.348 1.00 0.00 C ATOM 453 CE1 PHE A 33 -5.141 -5.328 -3.633 1.00 0.00 C ATOM 454 CE2 PHE A 33 -4.546 -3.226 -4.604 1.00 0.00 C ATOM 455 CZ PHE A 33 -4.991 -4.526 -4.747 1.00 0.00 C ATOM 0 H PHE A 33 -6.510 -4.299 -0.471 1.00 0.00 H new ATOM 0 HA PHE A 33 -4.998 -2.150 0.893 1.00 0.00 H new ATOM 0 HB2 PHE A 33 -3.452 -2.098 -0.965 1.00 0.00 H new ATOM 0 HB3 PHE A 33 -3.482 -3.725 -0.315 1.00 0.00 H new ATOM 0 HD1 PHE A 33 -4.961 -5.460 -1.511 1.00 0.00 H new ATOM 0 HD2 PHE A 33 -3.902 -1.715 -3.243 1.00 0.00 H new ATOM 0 HE1 PHE A 33 -5.491 -6.344 -3.741 1.00 0.00 H new ATOM 0 HE2 PHE A 33 -4.430 -2.596 -5.474 1.00 0.00 H new ATOM 0 HZ PHE A 33 -5.221 -4.914 -5.728 1.00 0.00 H new ATOM 465 N PHE A 34 -5.703 -0.446 -1.002 1.00 0.00 N ATOM 466 CA PHE A 34 -6.449 0.575 -1.729 1.00 0.00 C ATOM 467 C PHE A 34 -5.881 0.768 -3.132 1.00 0.00 C ATOM 468 O PHE A 34 -4.671 0.913 -3.310 1.00 0.00 O ATOM 469 CB PHE A 34 -6.415 1.901 -0.966 1.00 0.00 C ATOM 470 CG PHE A 34 -6.786 1.769 0.483 1.00 0.00 C ATOM 471 CD1 PHE A 34 -5.884 1.253 1.399 1.00 0.00 C ATOM 472 CD2 PHE A 34 -8.038 2.160 0.929 1.00 0.00 C ATOM 473 CE1 PHE A 34 -6.224 1.129 2.733 1.00 0.00 C ATOM 474 CE2 PHE A 34 -8.384 2.039 2.262 1.00 0.00 C ATOM 475 CZ PHE A 34 -7.475 1.524 3.165 1.00 0.00 C ATOM 0 H PHE A 34 -4.790 -0.141 -0.664 1.00 0.00 H new ATOM 0 HA PHE A 34 -7.483 0.241 -1.818 1.00 0.00 H new ATOM 0 HB2 PHE A 34 -5.415 2.327 -1.039 1.00 0.00 H new ATOM 0 HB3 PHE A 34 -7.097 2.604 -1.445 1.00 0.00 H new ATOM 0 HD1 PHE A 34 -4.904 0.944 1.067 1.00 0.00 H new ATOM 0 HD2 PHE A 34 -8.752 2.564 0.227 1.00 0.00 H new ATOM 0 HE1 PHE A 34 -5.512 0.724 3.437 1.00 0.00 H new ATOM 0 HE2 PHE A 34 -9.364 2.347 2.597 1.00 0.00 H new ATOM 0 HZ PHE A 34 -7.742 1.430 4.207 1.00 0.00 H new ATOM 485 N TYR A 35 -6.762 0.767 -4.126 1.00 0.00 N ATOM 486 CA TYR A 35 -6.350 0.939 -5.514 1.00 0.00 C ATOM 487 C TYR A 35 -7.016 2.164 -6.132 1.00 0.00 C ATOM 488 O TYR A 35 -8.084 2.590 -5.697 1.00 0.00 O ATOM 489 CB TYR A 35 -6.695 -0.309 -6.328 1.00 0.00 C ATOM 490 CG TYR A 35 -6.540 -0.120 -7.820 1.00 0.00 C ATOM 491 CD1 TYR A 35 -5.303 0.180 -8.377 1.00 0.00 C ATOM 492 CD2 TYR A 35 -7.630 -0.240 -8.673 1.00 0.00 C ATOM 493 CE1 TYR A 35 -5.156 0.354 -9.740 1.00 0.00 C ATOM 494 CE2 TYR A 35 -7.492 -0.069 -10.037 1.00 0.00 C ATOM 495 CZ TYR A 35 -6.253 0.228 -10.566 1.00 0.00 C ATOM 496 OH TYR A 35 -6.112 0.401 -11.923 1.00 0.00 O ATOM 0 H TYR A 35 -7.767 0.649 -3.996 1.00 0.00 H new ATOM 0 HA TYR A 35 -5.270 1.088 -5.531 1.00 0.00 H new ATOM 0 HB2 TYR A 35 -6.056 -1.131 -6.006 1.00 0.00 H new ATOM 0 HB3 TYR A 35 -7.723 -0.601 -6.112 1.00 0.00 H new ATOM 0 HD1 TYR A 35 -4.441 0.279 -7.734 1.00 0.00 H new ATOM 0 HD2 TYR A 35 -8.602 -0.471 -8.263 1.00 0.00 H new ATOM 0 HE1 TYR A 35 -4.187 0.587 -10.156 1.00 0.00 H new ATOM 0 HE2 TYR A 35 -8.350 -0.167 -10.686 1.00 0.00 H new ATOM 0 HH TYR A 35 -6.980 0.277 -12.361 1.00 0.00 H new ATOM 506 N ASN A 36 -6.375 2.726 -7.152 1.00 0.00 N ATOM 507 CA ASN A 36 -6.904 3.903 -7.833 1.00 0.00 C ATOM 508 C ASN A 36 -6.844 3.728 -9.347 1.00 0.00 C ATOM 509 O ASN A 36 -5.812 3.949 -9.982 1.00 0.00 O ATOM 510 CB ASN A 36 -6.121 5.151 -7.420 1.00 0.00 C ATOM 511 CG ASN A 36 -6.807 6.433 -7.851 1.00 0.00 C ATOM 512 OD1 ASN A 36 -7.072 6.640 -9.036 1.00 0.00 O ATOM 513 ND2 ASN A 36 -7.098 7.300 -6.889 1.00 0.00 N ATOM 0 H ASN A 36 -5.489 2.386 -7.525 1.00 0.00 H new ATOM 0 HA ASN A 36 -7.947 4.024 -7.541 1.00 0.00 H new ATOM 0 HB2 ASN A 36 -5.995 5.156 -6.337 1.00 0.00 H new ATOM 0 HB3 ASN A 36 -5.123 5.112 -7.857 1.00 0.00 H new ATOM 0 HD21 ASN A 36 -7.560 8.180 -7.118 1.00 0.00 H new ATOM 0 HD22 ASN A 36 -6.860 7.086 -5.921 1.00 0.00 H new ATOM 520 N PRO A 37 -7.976 3.324 -9.941 1.00 0.00 N ATOM 521 CA PRO A 37 -8.079 3.112 -11.388 1.00 0.00 C ATOM 522 C PRO A 37 -8.020 4.419 -12.171 1.00 0.00 C ATOM 523 O PRO A 37 -7.999 4.417 -13.402 1.00 0.00 O ATOM 524 CB PRO A 37 -9.450 2.451 -11.553 1.00 0.00 C ATOM 525 CG PRO A 37 -10.234 2.903 -10.370 1.00 0.00 C ATOM 526 CD PRO A 37 -9.244 3.042 -9.246 1.00 0.00 C ATOM 0 HA PRO A 37 -7.253 2.513 -11.772 1.00 0.00 H new ATOM 0 HB2 PRO A 37 -9.927 2.757 -12.484 1.00 0.00 H new ATOM 0 HB3 PRO A 37 -9.365 1.365 -11.580 1.00 0.00 H new ATOM 0 HG2 PRO A 37 -10.732 3.852 -10.571 1.00 0.00 H new ATOM 0 HG3 PRO A 37 -11.012 2.182 -10.118 1.00 0.00 H new ATOM 0 HD2 PRO A 37 -9.518 3.849 -8.567 1.00 0.00 H new ATOM 0 HD3 PRO A 37 -9.182 2.131 -8.650 1.00 0.00 H new ATOM 534 N THR A 38 -7.993 5.535 -11.449 1.00 0.00 N ATOM 535 CA THR A 38 -7.937 6.850 -12.076 1.00 0.00 C ATOM 536 C THR A 38 -6.498 7.332 -12.214 1.00 0.00 C ATOM 537 O THR A 38 -6.146 8.000 -13.188 1.00 0.00 O ATOM 538 CB THR A 38 -8.740 7.890 -11.273 1.00 0.00 C ATOM 539 OG1 THR A 38 -10.062 7.399 -11.019 1.00 0.00 O ATOM 540 CG2 THR A 38 -8.820 9.210 -12.025 1.00 0.00 C ATOM 0 H THR A 38 -8.009 5.554 -10.429 1.00 0.00 H new ATOM 0 HA THR A 38 -8.379 6.747 -13.067 1.00 0.00 H new ATOM 0 HB THR A 38 -8.228 8.060 -10.326 1.00 0.00 H new ATOM 0 HG1 THR A 38 -10.566 8.065 -10.506 1.00 0.00 H new ATOM 0 HG21 THR A 38 -9.392 9.929 -11.438 1.00 0.00 H new ATOM 0 HG22 THR A 38 -7.814 9.596 -12.191 1.00 0.00 H new ATOM 0 HG23 THR A 38 -9.311 9.053 -12.985 1.00 0.00 H new ATOM 548 N THR A 39 -5.667 6.990 -11.234 1.00 0.00 N ATOM 549 CA THR A 39 -4.265 7.388 -11.246 1.00 0.00 C ATOM 550 C THR A 39 -3.347 6.172 -11.215 1.00 0.00 C ATOM 551 O THR A 39 -2.163 6.284 -10.898 1.00 0.00 O ATOM 552 CB THR A 39 -3.931 8.301 -10.052 1.00 0.00 C ATOM 553 OG1 THR A 39 -3.952 7.544 -8.836 1.00 0.00 O ATOM 554 CG2 THR A 39 -4.920 9.452 -9.956 1.00 0.00 C ATOM 0 H THR A 39 -5.941 6.438 -10.421 1.00 0.00 H new ATOM 0 HA THR A 39 -4.101 7.939 -12.172 1.00 0.00 H new ATOM 0 HB THR A 39 -2.934 8.713 -10.206 1.00 0.00 H new ATOM 0 HG1 THR A 39 -3.737 8.131 -8.081 1.00 0.00 H new ATOM 0 HG21 THR A 39 -4.663 10.083 -9.105 1.00 0.00 H new ATOM 0 HG22 THR A 39 -4.880 10.043 -10.871 1.00 0.00 H new ATOM 0 HG23 THR A 39 -5.927 9.056 -9.823 1.00 0.00 H new ATOM 562 N ARG A 40 -3.901 5.010 -11.545 1.00 0.00 N ATOM 563 CA ARG A 40 -3.131 3.772 -11.554 1.00 0.00 C ATOM 564 C ARG A 40 -2.274 3.656 -10.297 1.00 0.00 C ATOM 565 O ARG A 40 -1.198 3.057 -10.320 1.00 0.00 O ATOM 566 CB ARG A 40 -2.244 3.707 -12.798 1.00 0.00 C ATOM 567 CG ARG A 40 -3.023 3.697 -14.103 1.00 0.00 C ATOM 568 CD ARG A 40 -2.253 2.990 -15.207 1.00 0.00 C ATOM 569 NE ARG A 40 -1.881 1.629 -14.829 1.00 0.00 N ATOM 570 CZ ARG A 40 -0.895 0.950 -15.405 1.00 0.00 C ATOM 571 NH1 ARG A 40 -0.187 1.502 -16.380 1.00 0.00 N ATOM 572 NH2 ARG A 40 -0.616 -0.285 -15.005 1.00 0.00 N ATOM 0 H ARG A 40 -4.880 4.900 -11.810 1.00 0.00 H new ATOM 0 HA ARG A 40 -3.832 2.937 -11.573 1.00 0.00 H new ATOM 0 HB2 ARG A 40 -1.567 4.561 -12.796 1.00 0.00 H new ATOM 0 HB3 ARG A 40 -1.626 2.810 -12.747 1.00 0.00 H new ATOM 0 HG2 ARG A 40 -3.982 3.201 -13.952 1.00 0.00 H new ATOM 0 HG3 ARG A 40 -3.239 4.721 -14.407 1.00 0.00 H new ATOM 0 HD2 ARG A 40 -2.860 2.962 -16.112 1.00 0.00 H new ATOM 0 HD3 ARG A 40 -1.354 3.559 -15.444 1.00 0.00 H new ATOM 0 HE ARG A 40 -2.407 1.175 -14.082 1.00 0.00 H new ATOM 0 HH11 ARG A 40 -0.399 2.450 -16.690 1.00 0.00 H new ATOM 0 HH12 ARG A 40 0.569 0.978 -16.820 1.00 0.00 H new ATOM 0 HH21 ARG A 40 -1.159 -0.713 -14.255 1.00 0.00 H new ATOM 0 HH22 ARG A 40 0.141 -0.806 -15.448 1.00 0.00 H new ATOM 586 N LEU A 41 -2.757 4.232 -9.203 1.00 0.00 N ATOM 587 CA LEU A 41 -2.035 4.194 -7.936 1.00 0.00 C ATOM 588 C LEU A 41 -2.536 3.052 -7.057 1.00 0.00 C ATOM 589 O LEU A 41 -3.741 2.859 -6.901 1.00 0.00 O ATOM 590 CB LEU A 41 -2.190 5.525 -7.198 1.00 0.00 C ATOM 591 CG LEU A 41 -1.046 5.908 -6.258 1.00 0.00 C ATOM 592 CD1 LEU A 41 -1.069 5.041 -5.009 1.00 0.00 C ATOM 593 CD2 LEU A 41 0.293 5.787 -6.970 1.00 0.00 C ATOM 0 H LEU A 41 -3.646 4.731 -9.167 1.00 0.00 H new ATOM 0 HA LEU A 41 -0.980 4.026 -8.153 1.00 0.00 H new ATOM 0 HB2 LEU A 41 -2.306 6.317 -7.938 1.00 0.00 H new ATOM 0 HB3 LEU A 41 -3.113 5.492 -6.620 1.00 0.00 H new ATOM 0 HG LEU A 41 -1.181 6.947 -5.957 1.00 0.00 H new ATOM 0 HD11 LEU A 41 -0.248 5.328 -4.352 1.00 0.00 H new ATOM 0 HD12 LEU A 41 -2.016 5.179 -4.488 1.00 0.00 H new ATOM 0 HD13 LEU A 41 -0.959 3.994 -5.291 1.00 0.00 H new ATOM 0 HD21 LEU A 41 1.095 6.063 -6.286 1.00 0.00 H new ATOM 0 HD22 LEU A 41 0.437 4.759 -7.302 1.00 0.00 H new ATOM 0 HD23 LEU A 41 0.307 6.452 -7.833 1.00 0.00 H new ATOM 605 N SER A 42 -1.602 2.299 -6.485 1.00 0.00 N ATOM 606 CA SER A 42 -1.948 1.175 -5.623 1.00 0.00 C ATOM 607 C SER A 42 -1.028 1.118 -4.408 1.00 0.00 C ATOM 608 O SER A 42 0.141 0.747 -4.518 1.00 0.00 O ATOM 609 CB SER A 42 -1.864 -0.138 -6.404 1.00 0.00 C ATOM 610 OG SER A 42 -0.548 -0.364 -6.880 1.00 0.00 O ATOM 0 H SER A 42 -0.600 2.447 -6.603 1.00 0.00 H new ATOM 0 HA SER A 42 -2.971 1.317 -5.275 1.00 0.00 H new ATOM 0 HB2 SER A 42 -2.170 -0.966 -5.764 1.00 0.00 H new ATOM 0 HB3 SER A 42 -2.558 -0.111 -7.244 1.00 0.00 H new ATOM 0 HG SER A 42 0.099 -0.035 -6.221 1.00 0.00 H new ATOM 616 N MET A 43 -1.563 1.488 -3.250 1.00 0.00 N ATOM 617 CA MET A 43 -0.791 1.478 -2.013 1.00 0.00 C ATOM 618 C MET A 43 -1.208 0.313 -1.121 1.00 0.00 C ATOM 619 O MET A 43 -2.254 -0.299 -1.333 1.00 0.00 O ATOM 620 CB MET A 43 -0.971 2.800 -1.264 1.00 0.00 C ATOM 621 CG MET A 43 -0.859 4.025 -2.157 1.00 0.00 C ATOM 622 SD MET A 43 -0.228 5.468 -1.280 1.00 0.00 S ATOM 623 CE MET A 43 -0.973 5.237 0.333 1.00 0.00 C ATOM 0 H MET A 43 -2.528 1.799 -3.142 1.00 0.00 H new ATOM 0 HA MET A 43 0.261 1.356 -2.271 1.00 0.00 H new ATOM 0 HB2 MET A 43 -1.947 2.803 -0.778 1.00 0.00 H new ATOM 0 HB3 MET A 43 -0.222 2.866 -0.475 1.00 0.00 H new ATOM 0 HG2 MET A 43 -0.202 3.799 -2.997 1.00 0.00 H new ATOM 0 HG3 MET A 43 -1.839 4.257 -2.573 1.00 0.00 H new ATOM 0 HE1 MET A 43 -0.999 6.190 0.861 1.00 0.00 H new ATOM 0 HE2 MET A 43 -1.989 4.860 0.214 1.00 0.00 H new ATOM 0 HE3 MET A 43 -0.385 4.520 0.906 1.00 0.00 H new ATOM 633 N TRP A 44 -0.383 0.013 -0.124 1.00 0.00 N ATOM 634 CA TRP A 44 -0.667 -1.079 0.800 1.00 0.00 C ATOM 635 C TRP A 44 -1.341 -0.560 2.066 1.00 0.00 C ATOM 636 O TRP A 44 -1.923 -1.330 2.830 1.00 0.00 O ATOM 637 CB TRP A 44 0.622 -1.818 1.160 1.00 0.00 C ATOM 638 CG TRP A 44 0.934 -2.955 0.235 1.00 0.00 C ATOM 639 CD1 TRP A 44 1.944 -3.012 -0.683 1.00 0.00 C ATOM 640 CD2 TRP A 44 0.229 -4.198 0.136 1.00 0.00 C ATOM 641 NE1 TRP A 44 1.910 -4.215 -1.346 1.00 0.00 N ATOM 642 CE2 TRP A 44 0.868 -4.960 -0.862 1.00 0.00 C ATOM 643 CE3 TRP A 44 -0.877 -4.741 0.794 1.00 0.00 C ATOM 644 CZ2 TRP A 44 0.434 -6.235 -1.215 1.00 0.00 C ATOM 645 CZ3 TRP A 44 -1.306 -6.007 0.442 1.00 0.00 C ATOM 646 CH2 TRP A 44 -0.652 -6.743 -0.555 1.00 0.00 C ATOM 0 H TRP A 44 0.487 0.510 0.065 1.00 0.00 H new ATOM 0 HA TRP A 44 -1.349 -1.772 0.306 1.00 0.00 H new ATOM 0 HB2 TRP A 44 1.452 -1.112 1.149 1.00 0.00 H new ATOM 0 HB3 TRP A 44 0.541 -2.199 2.178 1.00 0.00 H new ATOM 0 HD1 TRP A 44 2.664 -2.227 -0.861 1.00 0.00 H new ATOM 0 HE1 TRP A 44 2.556 -4.506 -2.080 1.00 0.00 H new ATOM 0 HE3 TRP A 44 -1.388 -4.182 1.564 1.00 0.00 H new ATOM 0 HZ2 TRP A 44 0.937 -6.804 -1.983 1.00 0.00 H new ATOM 0 HZ3 TRP A 44 -2.160 -6.436 0.944 1.00 0.00 H new ATOM 0 HH2 TRP A 44 -1.012 -7.730 -0.807 1.00 0.00 H new ATOM 657 N ASP A 45 -1.259 0.748 2.280 1.00 0.00 N ATOM 658 CA ASP A 45 -1.862 1.370 3.453 1.00 0.00 C ATOM 659 C ASP A 45 -2.974 2.332 3.047 1.00 0.00 C ATOM 660 O ASP A 45 -3.252 2.510 1.861 1.00 0.00 O ATOM 661 CB ASP A 45 -0.800 2.112 4.267 1.00 0.00 C ATOM 662 CG ASP A 45 0.030 1.177 5.125 1.00 0.00 C ATOM 663 OD1 ASP A 45 0.921 0.500 4.572 1.00 0.00 O ATOM 664 OD2 ASP A 45 -0.212 1.123 6.349 1.00 0.00 O ATOM 0 H ASP A 45 -0.781 1.398 1.657 1.00 0.00 H new ATOM 0 HA ASP A 45 -2.295 0.582 4.069 1.00 0.00 H new ATOM 0 HB2 ASP A 45 -0.143 2.658 3.590 1.00 0.00 H new ATOM 0 HB3 ASP A 45 -1.286 2.851 4.905 1.00 0.00 H new ATOM 669 N ARG A 46 -3.607 2.949 4.039 1.00 0.00 N ATOM 670 CA ARG A 46 -4.690 3.891 3.785 1.00 0.00 C ATOM 671 C ARG A 46 -4.149 5.306 3.604 1.00 0.00 C ATOM 672 O ARG A 46 -3.697 5.951 4.551 1.00 0.00 O ATOM 673 CB ARG A 46 -5.699 3.864 4.935 1.00 0.00 C ATOM 674 CG ARG A 46 -7.034 4.501 4.589 1.00 0.00 C ATOM 675 CD ARG A 46 -7.059 5.977 4.955 1.00 0.00 C ATOM 676 NE ARG A 46 -7.480 6.191 6.337 1.00 0.00 N ATOM 677 CZ ARG A 46 -8.752 6.273 6.713 1.00 0.00 C ATOM 678 NH1 ARG A 46 -9.721 6.159 5.816 1.00 0.00 N ATOM 679 NH2 ARG A 46 -9.056 6.469 7.990 1.00 0.00 N ATOM 0 H ARG A 46 -3.389 2.813 5.026 1.00 0.00 H new ATOM 0 HA ARG A 46 -5.190 3.590 2.864 1.00 0.00 H new ATOM 0 HB2 ARG A 46 -5.867 2.830 5.236 1.00 0.00 H new ATOM 0 HB3 ARG A 46 -5.271 4.381 5.794 1.00 0.00 H new ATOM 0 HG2 ARG A 46 -7.228 4.386 3.522 1.00 0.00 H new ATOM 0 HG3 ARG A 46 -7.834 3.981 5.116 1.00 0.00 H new ATOM 0 HD2 ARG A 46 -6.067 6.404 4.808 1.00 0.00 H new ATOM 0 HD3 ARG A 46 -7.736 6.506 4.284 1.00 0.00 H new ATOM 0 HE ARG A 46 -6.759 6.282 7.052 1.00 0.00 H new ATOM 0 HH11 ARG A 46 -9.491 6.008 4.834 1.00 0.00 H new ATOM 0 HH12 ARG A 46 -10.696 6.222 6.108 1.00 0.00 H new ATOM 0 HH21 ARG A 46 -8.313 6.557 8.683 1.00 0.00 H new ATOM 0 HH22 ARG A 46 -10.032 6.532 8.278 1.00 0.00 H new ATOM 693 N PRO A 47 -4.193 5.802 2.358 1.00 0.00 N ATOM 694 CA PRO A 47 -3.711 7.145 2.023 1.00 0.00 C ATOM 695 C PRO A 47 -4.603 8.241 2.596 1.00 0.00 C ATOM 696 O PRO A 47 -5.779 8.012 2.879 1.00 0.00 O ATOM 697 CB PRO A 47 -3.754 7.166 0.493 1.00 0.00 C ATOM 698 CG PRO A 47 -4.793 6.161 0.130 1.00 0.00 C ATOM 699 CD PRO A 47 -4.718 5.089 1.181 1.00 0.00 C ATOM 0 HA PRO A 47 -2.722 7.338 2.438 1.00 0.00 H new ATOM 0 HB2 PRO A 47 -4.013 8.156 0.118 1.00 0.00 H new ATOM 0 HB3 PRO A 47 -2.785 6.906 0.066 1.00 0.00 H new ATOM 0 HG2 PRO A 47 -5.784 6.615 0.106 1.00 0.00 H new ATOM 0 HG3 PRO A 47 -4.607 5.749 -0.862 1.00 0.00 H new ATOM 0 HD2 PRO A 47 -5.696 4.652 1.379 1.00 0.00 H new ATOM 0 HD3 PRO A 47 -4.060 4.274 0.878 1.00 0.00 H new ATOM 707 N ASP A 48 -4.037 9.431 2.763 1.00 0.00 N ATOM 708 CA ASP A 48 -4.783 10.563 3.301 1.00 0.00 C ATOM 709 C ASP A 48 -6.047 10.818 2.487 1.00 0.00 C ATOM 710 O ASP A 48 -7.119 11.056 3.044 1.00 0.00 O ATOM 711 CB ASP A 48 -3.908 11.818 3.313 1.00 0.00 C ATOM 712 CG ASP A 48 -3.141 11.977 4.611 1.00 0.00 C ATOM 713 OD1 ASP A 48 -3.767 11.868 5.687 1.00 0.00 O ATOM 714 OD2 ASP A 48 -1.916 12.209 4.552 1.00 0.00 O ATOM 0 H ASP A 48 -3.065 9.637 2.534 1.00 0.00 H new ATOM 0 HA ASP A 48 -5.074 10.321 4.323 1.00 0.00 H new ATOM 0 HB2 ASP A 48 -3.204 11.775 2.482 1.00 0.00 H new ATOM 0 HB3 ASP A 48 -4.535 12.696 3.155 1.00 0.00 H new ATOM 719 N ASP A 49 -5.914 10.766 1.166 1.00 0.00 N ATOM 720 CA ASP A 49 -7.046 10.991 0.274 1.00 0.00 C ATOM 721 C ASP A 49 -8.316 10.363 0.839 1.00 0.00 C ATOM 722 O ASP A 49 -9.426 10.808 0.545 1.00 0.00 O ATOM 723 CB ASP A 49 -6.752 10.418 -1.113 1.00 0.00 C ATOM 724 CG ASP A 49 -5.719 11.231 -1.868 1.00 0.00 C ATOM 725 OD1 ASP A 49 -4.880 11.882 -1.210 1.00 0.00 O ATOM 726 OD2 ASP A 49 -5.749 11.217 -3.117 1.00 0.00 O ATOM 0 H ASP A 49 -5.034 10.570 0.689 1.00 0.00 H new ATOM 0 HA ASP A 49 -7.201 12.066 0.188 1.00 0.00 H new ATOM 0 HB2 ASP A 49 -6.399 9.392 -1.012 1.00 0.00 H new ATOM 0 HB3 ASP A 49 -7.675 10.382 -1.691 1.00 0.00 H new ATOM 731 N LEU A 50 -8.146 9.325 1.651 1.00 0.00 N ATOM 732 CA LEU A 50 -9.279 8.634 2.257 1.00 0.00 C ATOM 733 C LEU A 50 -9.384 8.960 3.743 1.00 0.00 C ATOM 734 O LEU A 50 -10.477 8.970 4.310 1.00 0.00 O ATOM 735 CB LEU A 50 -9.142 7.122 2.063 1.00 0.00 C ATOM 736 CG LEU A 50 -9.353 6.606 0.639 1.00 0.00 C ATOM 737 CD1 LEU A 50 -9.105 5.107 0.573 1.00 0.00 C ATOM 738 CD2 LEU A 50 -10.756 6.939 0.154 1.00 0.00 C ATOM 0 H LEU A 50 -7.235 8.944 1.905 1.00 0.00 H new ATOM 0 HA LEU A 50 -10.189 8.977 1.764 1.00 0.00 H new ATOM 0 HB2 LEU A 50 -8.147 6.822 2.393 1.00 0.00 H new ATOM 0 HB3 LEU A 50 -9.858 6.626 2.718 1.00 0.00 H new ATOM 0 HG LEU A 50 -8.637 7.101 -0.017 1.00 0.00 H new ATOM 0 HD11 LEU A 50 -9.260 4.757 -0.448 1.00 0.00 H new ATOM 0 HD12 LEU A 50 -8.081 4.894 0.878 1.00 0.00 H new ATOM 0 HD13 LEU A 50 -9.797 4.594 1.241 1.00 0.00 H new ATOM 0 HD21 LEU A 50 -10.889 6.564 -0.861 1.00 0.00 H new ATOM 0 HD22 LEU A 50 -11.489 6.472 0.812 1.00 0.00 H new ATOM 0 HD23 LEU A 50 -10.897 8.020 0.163 1.00 0.00 H new ATOM 750 N ILE A 51 -8.242 9.228 4.367 1.00 0.00 N ATOM 751 CA ILE A 51 -8.207 9.558 5.786 1.00 0.00 C ATOM 752 C ILE A 51 -9.202 10.665 6.118 1.00 0.00 C ATOM 753 O ILE A 51 -9.033 11.811 5.702 1.00 0.00 O ATOM 754 CB ILE A 51 -6.799 10.000 6.227 1.00 0.00 C ATOM 755 CG1 ILE A 51 -5.802 8.852 6.050 1.00 0.00 C ATOM 756 CG2 ILE A 51 -6.820 10.472 7.673 1.00 0.00 C ATOM 757 CD1 ILE A 51 -4.389 9.211 6.454 1.00 0.00 C ATOM 0 H ILE A 51 -7.329 9.223 3.912 1.00 0.00 H new ATOM 0 HA ILE A 51 -8.481 8.652 6.327 1.00 0.00 H new ATOM 0 HB ILE A 51 -6.482 10.832 5.599 1.00 0.00 H new ATOM 0 HG12 ILE A 51 -6.134 7.999 6.641 1.00 0.00 H new ATOM 0 HG13 ILE A 51 -5.804 8.537 5.006 1.00 0.00 H new ATOM 0 HG21 ILE A 51 -5.818 10.781 7.970 1.00 0.00 H new ATOM 0 HG22 ILE A 51 -7.503 11.316 7.770 1.00 0.00 H new ATOM 0 HG23 ILE A 51 -7.154 9.658 8.317 1.00 0.00 H new ATOM 0 HD11 ILE A 51 -3.737 8.351 6.302 1.00 0.00 H new ATOM 0 HD12 ILE A 51 -4.037 10.044 5.846 1.00 0.00 H new ATOM 0 HD13 ILE A 51 -4.373 9.497 7.506 1.00 0.00 H new ATOM 769 N GLY A 52 -10.239 10.315 6.873 1.00 0.00 N ATOM 770 CA GLY A 52 -11.245 11.291 7.249 1.00 0.00 C ATOM 771 C GLY A 52 -12.650 10.840 6.900 1.00 0.00 C ATOM 772 O GLY A 52 -13.613 11.212 7.571 1.00 0.00 O ATOM 0 H GLY A 52 -10.400 9.373 7.231 1.00 0.00 H new ATOM 0 HA2 GLY A 52 -11.183 11.478 8.321 1.00 0.00 H new ATOM 0 HA3 GLY A 52 -11.035 12.236 6.748 1.00 0.00 H new ATOM 776 N ARG A 53 -12.767 10.037 5.848 1.00 0.00 N ATOM 777 CA ARG A 53 -14.065 9.537 5.409 1.00 0.00 C ATOM 778 C ARG A 53 -14.434 8.258 6.153 1.00 0.00 C ATOM 779 O ARG A 53 -13.578 7.418 6.427 1.00 0.00 O ATOM 780 CB ARG A 53 -14.052 9.278 3.902 1.00 0.00 C ATOM 781 CG ARG A 53 -13.681 10.499 3.076 1.00 0.00 C ATOM 782 CD ARG A 53 -14.043 10.312 1.611 1.00 0.00 C ATOM 783 NE ARG A 53 -14.366 11.580 0.962 1.00 0.00 N ATOM 784 CZ ARG A 53 -15.519 12.218 1.129 1.00 0.00 C ATOM 785 NH1 ARG A 53 -16.453 11.710 1.921 1.00 0.00 N ATOM 786 NH2 ARG A 53 -15.739 13.368 0.503 1.00 0.00 N ATOM 0 H ARG A 53 -11.979 9.718 5.284 1.00 0.00 H new ATOM 0 HA ARG A 53 -14.814 10.296 5.633 1.00 0.00 H new ATOM 0 HB2 ARG A 53 -13.346 8.476 3.686 1.00 0.00 H new ATOM 0 HB3 ARG A 53 -15.037 8.927 3.594 1.00 0.00 H new ATOM 0 HG2 ARG A 53 -14.195 11.376 3.470 1.00 0.00 H new ATOM 0 HG3 ARG A 53 -12.612 10.689 3.166 1.00 0.00 H new ATOM 0 HD2 ARG A 53 -13.211 9.839 1.089 1.00 0.00 H new ATOM 0 HD3 ARG A 53 -14.895 9.636 1.531 1.00 0.00 H new ATOM 0 HE ARG A 53 -13.668 11.998 0.347 1.00 0.00 H new ATOM 0 HH11 ARG A 53 -16.287 10.827 2.404 1.00 0.00 H new ATOM 0 HH12 ARG A 53 -17.337 12.202 2.047 1.00 0.00 H new ATOM 0 HH21 ARG A 53 -15.022 13.762 -0.107 1.00 0.00 H new ATOM 0 HH22 ARG A 53 -16.625 13.857 0.632 1.00 0.00 H new ATOM 800 N ALA A 54 -15.715 8.118 6.479 1.00 0.00 N ATOM 801 CA ALA A 54 -16.198 6.940 7.190 1.00 0.00 C ATOM 802 C ALA A 54 -16.562 5.823 6.218 1.00 0.00 C ATOM 803 O ALA A 54 -16.387 4.643 6.521 1.00 0.00 O ATOM 804 CB ALA A 54 -17.397 7.301 8.055 1.00 0.00 C ATOM 0 H ALA A 54 -16.437 8.805 6.262 1.00 0.00 H new ATOM 0 HA ALA A 54 -15.395 6.579 7.833 1.00 0.00 H new ATOM 0 HB1 ALA A 54 -17.747 6.412 8.580 1.00 0.00 H new ATOM 0 HB2 ALA A 54 -17.107 8.061 8.781 1.00 0.00 H new ATOM 0 HB3 ALA A 54 -18.197 7.689 7.424 1.00 0.00 H new ATOM 810 N ASP A 55 -17.070 6.202 5.051 1.00 0.00 N ATOM 811 CA ASP A 55 -17.458 5.232 4.034 1.00 0.00 C ATOM 812 C ASP A 55 -16.336 4.229 3.783 1.00 0.00 C ATOM 813 O ASP A 55 -16.546 3.018 3.846 1.00 0.00 O ATOM 814 CB ASP A 55 -17.822 5.945 2.731 1.00 0.00 C ATOM 815 CG ASP A 55 -18.684 7.171 2.963 1.00 0.00 C ATOM 816 OD1 ASP A 55 -18.148 8.189 3.449 1.00 0.00 O ATOM 817 OD2 ASP A 55 -19.893 7.112 2.657 1.00 0.00 O ATOM 0 H ASP A 55 -17.223 7.175 4.785 1.00 0.00 H new ATOM 0 HA ASP A 55 -18.331 4.690 4.399 1.00 0.00 H new ATOM 0 HB2 ASP A 55 -16.909 6.239 2.214 1.00 0.00 H new ATOM 0 HB3 ASP A 55 -18.350 5.252 2.076 1.00 0.00 H new ATOM 822 N VAL A 56 -15.143 4.742 3.498 1.00 0.00 N ATOM 823 CA VAL A 56 -13.988 3.892 3.238 1.00 0.00 C ATOM 824 C VAL A 56 -13.838 2.823 4.315 1.00 0.00 C ATOM 825 O VAL A 56 -13.659 1.643 4.012 1.00 0.00 O ATOM 826 CB VAL A 56 -12.689 4.717 3.165 1.00 0.00 C ATOM 827 CG1 VAL A 56 -12.523 5.563 4.418 1.00 0.00 C ATOM 828 CG2 VAL A 56 -11.489 3.804 2.965 1.00 0.00 C ATOM 0 H VAL A 56 -14.952 5.742 3.441 1.00 0.00 H new ATOM 0 HA VAL A 56 -14.159 3.412 2.275 1.00 0.00 H new ATOM 0 HB VAL A 56 -12.753 5.388 2.308 1.00 0.00 H new ATOM 0 HG11 VAL A 56 -11.600 6.139 4.349 1.00 0.00 H new ATOM 0 HG12 VAL A 56 -13.369 6.244 4.512 1.00 0.00 H new ATOM 0 HG13 VAL A 56 -12.481 4.914 5.292 1.00 0.00 H new ATOM 0 HG21 VAL A 56 -10.580 4.403 2.916 1.00 0.00 H new ATOM 0 HG22 VAL A 56 -11.419 3.107 3.800 1.00 0.00 H new ATOM 0 HG23 VAL A 56 -11.607 3.247 2.036 1.00 0.00 H new ATOM 838 N ASP A 57 -13.914 3.244 5.573 1.00 0.00 N ATOM 839 CA ASP A 57 -13.788 2.323 6.696 1.00 0.00 C ATOM 840 C ASP A 57 -14.888 1.267 6.658 1.00 0.00 C ATOM 841 O ASP A 57 -14.612 0.067 6.622 1.00 0.00 O ATOM 842 CB ASP A 57 -13.844 3.088 8.019 1.00 0.00 C ATOM 843 CG ASP A 57 -12.645 3.995 8.214 1.00 0.00 C ATOM 844 OD1 ASP A 57 -12.511 4.973 7.449 1.00 0.00 O ATOM 845 OD2 ASP A 57 -11.840 3.728 9.131 1.00 0.00 O ATOM 0 H ASP A 57 -14.062 4.217 5.840 1.00 0.00 H new ATOM 0 HA ASP A 57 -12.824 1.821 6.616 1.00 0.00 H new ATOM 0 HB2 ASP A 57 -14.756 3.684 8.053 1.00 0.00 H new ATOM 0 HB3 ASP A 57 -13.897 2.378 8.844 1.00 0.00 H new ATOM 850 N LYS A 58 -16.137 1.720 6.668 1.00 0.00 N ATOM 851 CA LYS A 58 -17.280 0.816 6.634 1.00 0.00 C ATOM 852 C LYS A 58 -17.008 -0.372 5.717 1.00 0.00 C ATOM 853 O LYS A 58 -17.045 -1.524 6.150 1.00 0.00 O ATOM 854 CB LYS A 58 -18.532 1.560 6.165 1.00 0.00 C ATOM 855 CG LYS A 58 -19.777 0.691 6.123 1.00 0.00 C ATOM 856 CD LYS A 58 -20.873 1.326 5.283 1.00 0.00 C ATOM 857 CE LYS A 58 -22.121 0.458 5.248 1.00 0.00 C ATOM 858 NZ LYS A 58 -22.928 0.697 4.019 1.00 0.00 N ATOM 0 H LYS A 58 -16.383 2.709 6.699 1.00 0.00 H new ATOM 0 HA LYS A 58 -17.445 0.442 7.644 1.00 0.00 H new ATOM 0 HB2 LYS A 58 -18.712 2.406 6.829 1.00 0.00 H new ATOM 0 HB3 LYS A 58 -18.351 1.968 5.171 1.00 0.00 H new ATOM 0 HG2 LYS A 58 -19.525 -0.288 5.714 1.00 0.00 H new ATOM 0 HG3 LYS A 58 -20.143 0.528 7.137 1.00 0.00 H new ATOM 0 HD2 LYS A 58 -21.122 2.307 5.689 1.00 0.00 H new ATOM 0 HD3 LYS A 58 -20.510 1.484 4.268 1.00 0.00 H new ATOM 0 HE2 LYS A 58 -21.834 -0.593 5.296 1.00 0.00 H new ATOM 0 HE3 LYS A 58 -22.730 0.662 6.128 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 -23.770 0.087 4.032 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 -23.223 1.694 3.986 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 -22.355 0.478 3.179 1.00 0.00 H new ATOM 872 N ILE A 59 -16.734 -0.083 4.449 1.00 0.00 N ATOM 873 CA ILE A 59 -16.453 -1.128 3.472 1.00 0.00 C ATOM 874 C ILE A 59 -15.449 -2.136 4.019 1.00 0.00 C ATOM 875 O ILE A 59 -15.770 -3.311 4.202 1.00 0.00 O ATOM 876 CB ILE A 59 -15.907 -0.538 2.158 1.00 0.00 C ATOM 877 CG1 ILE A 59 -16.870 0.517 1.609 1.00 0.00 C ATOM 878 CG2 ILE A 59 -15.682 -1.641 1.135 1.00 0.00 C ATOM 879 CD1 ILE A 59 -16.407 1.140 0.310 1.00 0.00 C ATOM 0 H ILE A 59 -16.701 0.865 4.075 1.00 0.00 H new ATOM 0 HA ILE A 59 -17.398 -1.633 3.269 1.00 0.00 H new ATOM 0 HB ILE A 59 -14.950 -0.058 2.362 1.00 0.00 H new ATOM 0 HG12 ILE A 59 -17.848 0.060 1.455 1.00 0.00 H new ATOM 0 HG13 ILE A 59 -16.999 1.302 2.354 1.00 0.00 H new ATOM 0 HG21 ILE A 59 -15.296 -1.208 0.212 1.00 0.00 H new ATOM 0 HG22 ILE A 59 -14.963 -2.360 1.527 1.00 0.00 H new ATOM 0 HG23 ILE A 59 -16.626 -2.147 0.932 1.00 0.00 H new ATOM 0 HD11 ILE A 59 -17.138 1.878 -0.020 1.00 0.00 H new ATOM 0 HD12 ILE A 59 -15.444 1.626 0.463 1.00 0.00 H new ATOM 0 HD13 ILE A 59 -16.306 0.365 -0.450 1.00 0.00 H new ATOM 891 N ILE A 60 -14.232 -1.670 4.280 1.00 0.00 N ATOM 892 CA ILE A 60 -13.182 -2.530 4.809 1.00 0.00 C ATOM 893 C ILE A 60 -13.703 -3.395 5.952 1.00 0.00 C ATOM 894 O ILE A 60 -13.392 -4.582 6.037 1.00 0.00 O ATOM 895 CB ILE A 60 -11.979 -1.709 5.309 1.00 0.00 C ATOM 896 CG1 ILE A 60 -11.321 -0.967 4.143 1.00 0.00 C ATOM 897 CG2 ILE A 60 -10.973 -2.612 6.005 1.00 0.00 C ATOM 898 CD1 ILE A 60 -10.619 0.308 4.557 1.00 0.00 C ATOM 0 H ILE A 60 -13.949 -0.701 4.133 1.00 0.00 H new ATOM 0 HA ILE A 60 -12.858 -3.171 3.989 1.00 0.00 H new ATOM 0 HB ILE A 60 -12.335 -0.973 6.030 1.00 0.00 H new ATOM 0 HG12 ILE A 60 -10.601 -1.629 3.662 1.00 0.00 H new ATOM 0 HG13 ILE A 60 -12.081 -0.729 3.399 1.00 0.00 H new ATOM 0 HG21 ILE A 60 -10.129 -2.016 6.352 1.00 0.00 H new ATOM 0 HG22 ILE A 60 -11.449 -3.098 6.857 1.00 0.00 H new ATOM 0 HG23 ILE A 60 -10.619 -3.369 5.306 1.00 0.00 H new ATOM 0 HD11 ILE A 60 -10.176 0.781 3.680 1.00 0.00 H new ATOM 0 HD12 ILE A 60 -11.339 0.989 5.011 1.00 0.00 H new ATOM 0 HD13 ILE A 60 -9.836 0.074 5.278 1.00 0.00 H new ATOM 910 N GLN A 61 -14.499 -2.790 6.829 1.00 0.00 N ATOM 911 CA GLN A 61 -15.064 -3.505 7.966 1.00 0.00 C ATOM 912 C GLN A 61 -15.953 -4.654 7.500 1.00 0.00 C ATOM 913 O GLN A 61 -15.915 -5.747 8.064 1.00 0.00 O ATOM 914 CB GLN A 61 -15.868 -2.548 8.849 1.00 0.00 C ATOM 915 CG GLN A 61 -15.038 -1.417 9.434 1.00 0.00 C ATOM 916 CD GLN A 61 -15.585 -0.915 10.755 1.00 0.00 C ATOM 917 OE1 GLN A 61 -16.798 -0.872 10.962 1.00 0.00 O ATOM 918 NE2 GLN A 61 -14.691 -0.530 11.659 1.00 0.00 N ATOM 0 H GLN A 61 -14.766 -1.807 6.773 1.00 0.00 H new ATOM 0 HA GLN A 61 -14.241 -3.920 8.548 1.00 0.00 H new ATOM 0 HB2 GLN A 61 -16.683 -2.124 8.262 1.00 0.00 H new ATOM 0 HB3 GLN A 61 -16.322 -3.113 9.663 1.00 0.00 H new ATOM 0 HG2 GLN A 61 -14.013 -1.760 9.576 1.00 0.00 H new ATOM 0 HG3 GLN A 61 -15.003 -0.592 8.723 1.00 0.00 H new ATOM 0 HE21 GLN A 61 -13.695 -0.582 11.446 1.00 0.00 H new ATOM 0 HE22 GLN A 61 -15.001 -0.182 12.566 1.00 0.00 H new ATOM 927 N GLU A 62 -16.751 -4.397 6.469 1.00 0.00 N ATOM 928 CA GLU A 62 -17.650 -5.410 5.929 1.00 0.00 C ATOM 929 C GLU A 62 -17.336 -5.690 4.463 1.00 0.00 C ATOM 930 O GLU A 62 -17.844 -5.031 3.556 1.00 0.00 O ATOM 931 CB GLU A 62 -19.106 -4.962 6.074 1.00 0.00 C ATOM 932 CG GLU A 62 -20.094 -5.861 5.350 1.00 0.00 C ATOM 933 CD GLU A 62 -20.606 -6.989 6.225 1.00 0.00 C ATOM 934 OE1 GLU A 62 -21.584 -6.765 6.969 1.00 0.00 O ATOM 935 OE2 GLU A 62 -20.028 -8.094 6.167 1.00 0.00 O ATOM 0 H GLU A 62 -16.793 -3.497 5.991 1.00 0.00 H new ATOM 0 HA GLU A 62 -17.502 -6.329 6.496 1.00 0.00 H new ATOM 0 HB2 GLU A 62 -19.364 -4.931 7.133 1.00 0.00 H new ATOM 0 HB3 GLU A 62 -19.205 -3.946 5.692 1.00 0.00 H new ATOM 0 HG2 GLU A 62 -20.937 -5.263 5.004 1.00 0.00 H new ATOM 0 HG3 GLU A 62 -19.616 -6.281 4.465 1.00 0.00 H new ATOM 942 N PRO A 63 -16.477 -6.692 4.223 1.00 0.00 N ATOM 943 CA PRO A 63 -16.074 -7.083 2.869 1.00 0.00 C ATOM 944 C PRO A 63 -17.211 -7.742 2.094 1.00 0.00 C ATOM 945 O PRO A 63 -18.072 -8.415 2.660 1.00 0.00 O ATOM 946 CB PRO A 63 -14.942 -8.084 3.110 1.00 0.00 C ATOM 947 CG PRO A 63 -15.209 -8.639 4.466 1.00 0.00 C ATOM 948 CD PRO A 63 -15.832 -7.521 5.256 1.00 0.00 C ATOM 0 HA PRO A 63 -15.780 -6.223 2.267 1.00 0.00 H new ATOM 0 HB2 PRO A 63 -14.941 -8.869 2.354 1.00 0.00 H new ATOM 0 HB3 PRO A 63 -13.968 -7.598 3.066 1.00 0.00 H new ATOM 0 HG2 PRO A 63 -15.878 -9.498 4.411 1.00 0.00 H new ATOM 0 HG3 PRO A 63 -14.287 -8.982 4.936 1.00 0.00 H new ATOM 0 HD2 PRO A 63 -16.555 -7.895 5.980 1.00 0.00 H new ATOM 0 HD3 PRO A 63 -15.084 -6.958 5.814 1.00 0.00 H new ATOM 956 N PRO A 64 -17.216 -7.545 0.767 1.00 0.00 N ATOM 957 CA PRO A 64 -18.241 -8.113 -0.114 1.00 0.00 C ATOM 958 C PRO A 64 -18.121 -9.627 -0.241 1.00 0.00 C ATOM 959 O PRO A 64 -19.107 -10.352 -0.099 1.00 0.00 O ATOM 960 CB PRO A 64 -17.963 -7.440 -1.461 1.00 0.00 C ATOM 961 CG PRO A 64 -16.519 -7.078 -1.413 1.00 0.00 C ATOM 962 CD PRO A 64 -16.220 -6.753 0.025 1.00 0.00 C ATOM 0 HA PRO A 64 -19.248 -7.938 0.266 1.00 0.00 H new ATOM 0 HB2 PRO A 64 -18.175 -8.114 -2.291 1.00 0.00 H new ATOM 0 HB3 PRO A 64 -18.588 -6.558 -1.599 1.00 0.00 H new ATOM 0 HG2 PRO A 64 -15.898 -7.903 -1.764 1.00 0.00 H new ATOM 0 HG3 PRO A 64 -16.309 -6.224 -2.058 1.00 0.00 H new ATOM 0 HD2 PRO A 64 -15.202 -7.031 0.297 1.00 0.00 H new ATOM 0 HD3 PRO A 64 -16.323 -5.687 0.226 1.00 0.00 H new ATOM 970 N HIS A 65 -16.908 -10.101 -0.507 1.00 0.00 N ATOM 971 CA HIS A 65 -16.661 -11.531 -0.652 1.00 0.00 C ATOM 972 C HIS A 65 -16.928 -12.264 0.659 1.00 0.00 C ATOM 973 O HIS A 65 -17.651 -13.260 0.690 1.00 0.00 O ATOM 974 CB HIS A 65 -15.221 -11.778 -1.104 1.00 0.00 C ATOM 975 CG HIS A 65 -14.196 -11.178 -0.191 1.00 0.00 C ATOM 976 ND1 HIS A 65 -13.821 -11.756 1.003 1.00 0.00 N ATOM 977 CD2 HIS A 65 -13.465 -10.044 -0.304 1.00 0.00 C ATOM 978 CE1 HIS A 65 -12.904 -11.004 1.586 1.00 0.00 C ATOM 979 NE2 HIS A 65 -12.670 -9.959 0.812 1.00 0.00 N ATOM 0 H HIS A 65 -16.081 -9.516 -0.626 1.00 0.00 H new ATOM 0 HA HIS A 65 -17.343 -11.918 -1.409 1.00 0.00 H new ATOM 0 HB2 HIS A 65 -15.050 -12.852 -1.173 1.00 0.00 H new ATOM 0 HB3 HIS A 65 -15.088 -11.369 -2.105 1.00 0.00 H new ATOM 0 HD2 HIS A 65 -13.501 -9.338 -1.120 1.00 0.00 H new ATOM 0 HE1 HIS A 65 -12.427 -11.209 2.533 1.00 0.00 H new ATOM 0 HE2 HIS A 65 -12.006 -9.211 1.011 1.00 0.00 H new