USER MOD reduce.3.24.130724 H: found=0, std=0, add=332, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 337 hydrogens (10 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: B 202 TPO H2 : B 202 TPO N : B 201 SER C :(H bumps) USER MOD NoAdj-H: B 202 TPO H : B 202 TPO N : B 201 SER C :(H bumps) USER MOD NoAdj-H: B 206 SEP H2 : B 206 SEP N : B 205 HIS C :(H bumps) USER MOD Set 1.1: A 188 TYR OH : rot -49:sc= 0.847 USER MOD Set 1.2: B 203 TYR OH : rot -62:sc= 0.773 USER MOD Set 2.1: A 191 ASN : amide:sc= 0.342 K(o=1.6,f=-3.9!) USER MOD Set 2.2: A 198 THR OG1 : rot 103:sc= 1.21 USER MOD Set 3.1: A 182 THR OG1 : rot -61:sc= -1.11! USER MOD Set 3.2: A 186 GLN : amide:sc= -0.992 K(o=-2.1,f=-1.2) USER MOD Single : A 179 MET CE :methyl -157:sc= -0.162 (180deg=-0.646) USER MOD Single : A 181 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 183 SER OG : rot 180:sc= 0 USER MOD Single : A 184 SER OG : rot 180:sc= 0 USER MOD Single : A 192 HIS : no HD1:sc= -0.243 K(o=-0.24,f=-7.7!) USER MOD Single : A 195 GLN : amide:sc= -1.47! K(o=-1.5!,f=-0.2) USER MOD Single : A 196 THR OG1 : rot 144:sc= 1.27 USER MOD Single : A 197 THR OG1 : rot 180:sc= 0 USER MOD Single : A 200 GLN : amide:sc= -0.118 X(o=-0.12,f=0) USER MOD Single : A 204 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 201 SER OG : rot -30:sc= 0.458 USER MOD Single : B 205 HIS : no HE2:sc= 1.17 K(o=1.2,f=-4.2!) USER MOD Single : B 208 THR OG1 : rot 180:sc= 0.0164 USER MOD Single : B 209 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 170 15.078 0.116 -6.955 1.00 15.00 N ATOM 2 CA ASP A 170 14.177 -0.927 -6.411 1.00 15.00 C ATOM 3 C ASP A 170 13.936 -0.716 -4.918 1.00 15.00 C ATOM 4 O ASP A 170 12.892 -1.090 -4.393 1.00 15.00 O ATOM 5 CB ASP A 170 14.763 -2.321 -6.659 1.00 15.00 C ATOM 6 CG ASP A 170 13.744 -3.429 -6.472 1.00 15.00 C ATOM 7 OD1 ASP A 170 12.872 -3.590 -7.352 1.00 15.00 O ATOM 8 OD2 ASP A 170 13.833 -4.170 -5.470 1.00 15.00 O1- ATOM 0 HA ASP A 170 13.220 -0.849 -6.927 1.00 15.00 H new ATOM 0 HB2 ASP A 170 15.162 -2.367 -7.672 1.00 15.00 H new ATOM 0 HB3 ASP A 170 15.600 -2.485 -5.980 1.00 15.00 H new ATOM 13 N VAL A 171 14.912 -0.127 -4.226 1.00 15.00 N ATOM 14 CA VAL A 171 14.788 0.104 -2.787 1.00 15.00 C ATOM 15 C VAL A 171 13.944 1.345 -2.403 1.00 15.00 C ATOM 16 O VAL A 171 13.354 1.343 -1.324 1.00 15.00 O ATOM 17 CB VAL A 171 16.165 0.169 -2.080 1.00 15.00 C ATOM 18 CG1 VAL A 171 16.926 -1.134 -2.275 1.00 15.00 C ATOM 19 CG2 VAL A 171 16.995 1.351 -2.558 1.00 15.00 C ATOM 0 H VAL A 171 15.789 0.196 -4.634 1.00 15.00 H new ATOM 0 HA VAL A 171 14.242 -0.769 -2.431 1.00 15.00 H new ATOM 0 HB VAL A 171 15.979 0.313 -1.016 1.00 15.00 H new ATOM 0 HG11 VAL A 171 17.891 -1.071 -1.772 1.00 15.00 H new ATOM 0 HG12 VAL A 171 16.350 -1.958 -1.854 1.00 15.00 H new ATOM 0 HG13 VAL A 171 17.083 -1.308 -3.340 1.00 15.00 H new ATOM 0 HG21 VAL A 171 17.952 1.358 -2.036 1.00 15.00 H new ATOM 0 HG22 VAL A 171 17.167 1.265 -3.631 1.00 15.00 H new ATOM 0 HG23 VAL A 171 16.461 2.278 -2.350 1.00 15.00 H new ATOM 29 N PRO A 172 13.851 2.430 -3.229 1.00 15.00 N ATOM 30 CA PRO A 172 13.022 3.591 -2.862 1.00 15.00 C ATOM 31 C PRO A 172 11.535 3.250 -2.829 1.00 15.00 C ATOM 32 O PRO A 172 10.722 4.008 -2.305 1.00 15.00 O ATOM 33 CB PRO A 172 13.311 4.617 -3.959 1.00 15.00 C ATOM 34 CG PRO A 172 13.772 3.806 -5.116 1.00 15.00 C ATOM 35 CD PRO A 172 14.523 2.646 -4.526 1.00 15.00 C ATOM 0 HA PRO A 172 13.258 3.952 -1.861 1.00 15.00 H new ATOM 0 HB2 PRO A 172 12.420 5.193 -4.208 1.00 15.00 H new ATOM 0 HB3 PRO A 172 14.074 5.330 -3.645 1.00 15.00 H new ATOM 0 HG2 PRO A 172 12.928 3.462 -5.714 1.00 15.00 H new ATOM 0 HG3 PRO A 172 14.412 4.392 -5.775 1.00 15.00 H new ATOM 0 HD2 PRO A 172 14.463 1.763 -5.162 1.00 15.00 H new ATOM 0 HD3 PRO A 172 15.581 2.875 -4.398 1.00 15.00 H new ATOM 43 N LEU A 173 11.187 2.122 -3.428 1.00 15.00 N ATOM 44 CA LEU A 173 9.823 1.626 -3.409 1.00 15.00 C ATOM 45 C LEU A 173 9.855 0.104 -3.477 1.00 15.00 C ATOM 46 O LEU A 173 10.117 -0.463 -4.539 1.00 15.00 O ATOM 47 CB LEU A 173 9.019 2.214 -4.580 1.00 15.00 C ATOM 48 CG LEU A 173 7.491 2.250 -4.408 1.00 15.00 C ATOM 49 CD1 LEU A 173 6.890 0.853 -4.439 1.00 15.00 C ATOM 50 CD2 LEU A 173 7.120 2.959 -3.112 1.00 15.00 C ATOM 0 H LEU A 173 11.840 1.528 -3.939 1.00 15.00 H new ATOM 0 HA LEU A 173 9.330 1.935 -2.487 1.00 15.00 H new ATOM 0 HB2 LEU A 173 9.367 3.232 -4.757 1.00 15.00 H new ATOM 0 HB3 LEU A 173 9.249 1.638 -5.476 1.00 15.00 H new ATOM 0 HG LEU A 173 7.076 2.807 -5.248 1.00 15.00 H new ATOM 0 HD11 LEU A 173 5.809 0.919 -4.314 1.00 15.00 H new ATOM 0 HD12 LEU A 173 7.117 0.380 -5.395 1.00 15.00 H new ATOM 0 HD13 LEU A 173 7.313 0.257 -3.630 1.00 15.00 H new ATOM 0 HD21 LEU A 173 6.035 2.976 -3.004 1.00 15.00 H new ATOM 0 HD22 LEU A 173 7.560 2.428 -2.268 1.00 15.00 H new ATOM 0 HD23 LEU A 173 7.499 3.981 -3.135 1.00 15.00 H new ATOM 62 N PRO A 174 9.635 -0.563 -2.330 1.00 15.00 N ATOM 63 CA PRO A 174 9.688 -2.031 -2.223 1.00 15.00 C ATOM 64 C PRO A 174 8.856 -2.725 -3.307 1.00 15.00 C ATOM 65 O PRO A 174 7.748 -2.292 -3.630 1.00 15.00 O ATOM 66 CB PRO A 174 9.129 -2.294 -0.821 1.00 15.00 C ATOM 67 CG PRO A 174 9.449 -1.060 -0.056 1.00 15.00 C ATOM 68 CD PRO A 174 9.319 0.069 -1.036 1.00 15.00 C ATOM 0 HA PRO A 174 10.693 -2.427 -2.367 1.00 15.00 H new ATOM 0 HB2 PRO A 174 8.055 -2.476 -0.850 1.00 15.00 H new ATOM 0 HB3 PRO A 174 9.589 -3.172 -0.368 1.00 15.00 H new ATOM 0 HG2 PRO A 174 8.765 -0.931 0.783 1.00 15.00 H new ATOM 0 HG3 PRO A 174 10.456 -1.106 0.358 1.00 15.00 H new ATOM 0 HD2 PRO A 174 8.315 0.492 -1.030 1.00 15.00 H new ATOM 0 HD3 PRO A 174 10.009 0.881 -0.807 1.00 15.00 H new ATOM 76 N ALA A 175 9.372 -3.838 -3.816 1.00 15.00 N ATOM 77 CA ALA A 175 8.869 -4.422 -5.056 1.00 15.00 C ATOM 78 C ALA A 175 7.743 -5.423 -4.821 1.00 15.00 C ATOM 79 O ALA A 175 7.296 -6.092 -5.755 1.00 15.00 O ATOM 80 CB ALA A 175 10.011 -5.085 -5.811 1.00 15.00 C ATOM 0 H ALA A 175 10.140 -4.356 -3.389 1.00 15.00 H new ATOM 0 HA ALA A 175 8.450 -3.610 -5.651 1.00 15.00 H new ATOM 0 HB1 ALA A 175 9.632 -5.520 -6.736 1.00 15.00 H new ATOM 0 HB2 ALA A 175 10.773 -4.341 -6.045 1.00 15.00 H new ATOM 0 HB3 ALA A 175 10.448 -5.870 -5.194 1.00 15.00 H new ATOM 86 N GLY A 176 7.282 -5.527 -3.587 1.00 15.00 N ATOM 87 CA GLY A 176 6.118 -6.348 -3.307 1.00 15.00 C ATOM 88 C GLY A 176 4.946 -5.498 -2.880 1.00 15.00 C ATOM 89 O GLY A 176 3.962 -6.006 -2.342 1.00 15.00 O ATOM 0 H GLY A 176 7.688 -5.062 -2.775 1.00 15.00 H new ATOM 0 HA2 GLY A 176 5.851 -6.922 -4.195 1.00 15.00 H new ATOM 0 HA3 GLY A 176 6.356 -7.066 -2.522 1.00 15.00 H new ATOM 93 N TRP A 177 5.054 -4.196 -3.133 1.00 15.00 N ATOM 94 CA TRP A 177 4.108 -3.229 -2.603 1.00 15.00 C ATOM 95 C TRP A 177 3.448 -2.428 -3.724 1.00 15.00 C ATOM 96 O TRP A 177 4.115 -1.919 -4.626 1.00 15.00 O ATOM 97 CB TRP A 177 4.824 -2.296 -1.619 1.00 15.00 C ATOM 98 CG TRP A 177 5.444 -3.021 -0.455 1.00 15.00 C ATOM 99 CD1 TRP A 177 6.455 -3.939 -0.504 1.00 15.00 C ATOM 100 CD2 TRP A 177 5.104 -2.882 0.928 1.00 15.00 C ATOM 101 NE1 TRP A 177 6.760 -4.380 0.756 1.00 15.00 N ATOM 102 CE2 TRP A 177 5.948 -3.749 1.653 1.00 15.00 C ATOM 103 CE3 TRP A 177 4.172 -2.115 1.628 1.00 15.00 C ATOM 104 CZ2 TRP A 177 5.887 -3.864 3.035 1.00 15.00 C ATOM 105 CZ3 TRP A 177 4.113 -2.232 3.003 1.00 15.00 C ATOM 106 CH2 TRP A 177 4.968 -3.101 3.691 1.00 15.00 C ATOM 0 H TRP A 177 5.793 -3.789 -3.706 1.00 15.00 H new ATOM 0 HA TRP A 177 3.319 -3.766 -2.077 1.00 15.00 H new ATOM 0 HB2 TRP A 177 5.600 -1.746 -2.150 1.00 15.00 H new ATOM 0 HB3 TRP A 177 4.113 -1.561 -1.243 1.00 15.00 H new ATOM 0 HD1 TRP A 177 6.944 -4.270 -1.408 1.00 15.00 H new ATOM 0 HE1 TRP A 177 7.477 -5.068 0.986 1.00 15.00 H new ATOM 0 HE3 TRP A 177 3.509 -1.442 1.104 1.00 15.00 H new ATOM 0 HZ2 TRP A 177 6.544 -4.534 3.571 1.00 15.00 H new ATOM 0 HZ3 TRP A 177 3.396 -1.644 3.556 1.00 15.00 H new ATOM 0 HH2 TRP A 177 4.898 -3.168 4.767 1.00 15.00 H new ATOM 117 N GLU A 178 2.132 -2.326 -3.638 1.00 15.00 N ATOM 118 CA GLU A 178 1.319 -1.626 -4.618 1.00 15.00 C ATOM 119 C GLU A 178 0.976 -0.232 -4.098 1.00 15.00 C ATOM 120 O GLU A 178 0.581 -0.083 -2.942 1.00 15.00 O ATOM 121 CB GLU A 178 0.027 -2.420 -4.852 1.00 15.00 C ATOM 122 CG GLU A 178 -0.787 -1.943 -6.039 1.00 15.00 C ATOM 123 CD GLU A 178 -0.127 -2.295 -7.351 1.00 15.00 C ATOM 124 OE1 GLU A 178 -0.297 -3.442 -7.811 1.00 15.00 O ATOM 125 OE2 GLU A 178 0.584 -1.441 -7.914 1.00 15.00 O1- ATOM 0 H GLU A 178 1.591 -2.733 -2.875 1.00 15.00 H new ATOM 0 HA GLU A 178 1.869 -1.532 -5.554 1.00 15.00 H new ATOM 0 HB2 GLU A 178 0.280 -3.470 -4.997 1.00 15.00 H new ATOM 0 HB3 GLU A 178 -0.590 -2.362 -3.955 1.00 15.00 H new ATOM 0 HG2 GLU A 178 -1.781 -2.389 -6.001 1.00 15.00 H new ATOM 0 HG3 GLU A 178 -0.920 -0.863 -5.978 1.00 15.00 H new ATOM 132 N MET A 179 1.089 0.778 -4.954 1.00 15.00 N ATOM 133 CA MET A 179 0.771 2.144 -4.547 1.00 15.00 C ATOM 134 C MET A 179 -0.696 2.444 -4.805 1.00 15.00 C ATOM 135 O MET A 179 -1.105 2.622 -5.954 1.00 15.00 O ATOM 136 CB MET A 179 1.600 3.177 -5.316 1.00 15.00 C ATOM 137 CG MET A 179 3.100 3.044 -5.166 1.00 15.00 C ATOM 138 SD MET A 179 3.693 3.537 -3.537 1.00 15.00 S ATOM 139 CE MET A 179 3.326 5.291 -3.560 1.00 15.00 C ATOM 0 H MET A 179 1.394 0.680 -5.922 1.00 15.00 H new ATOM 0 HA MET A 179 1.002 2.215 -3.484 1.00 15.00 H new ATOM 0 HB2 MET A 179 1.349 3.104 -6.374 1.00 15.00 H new ATOM 0 HB3 MET A 179 1.305 4.173 -4.986 1.00 15.00 H new ATOM 0 HG2 MET A 179 3.388 2.009 -5.353 1.00 15.00 H new ATOM 0 HG3 MET A 179 3.591 3.654 -5.925 1.00 15.00 H new ATOM 0 HE1 MET A 179 3.969 5.807 -2.846 1.00 15.00 H new ATOM 0 HE2 MET A 179 3.503 5.687 -4.560 1.00 15.00 H new ATOM 0 HE3 MET A 179 2.282 5.448 -3.288 1.00 15.00 H new ATOM 149 N ALA A 180 -1.490 2.476 -3.751 1.00 15.00 N ATOM 150 CA ALA A 180 -2.868 2.903 -3.874 1.00 15.00 C ATOM 151 C ALA A 180 -3.011 4.329 -3.364 1.00 15.00 C ATOM 152 O ALA A 180 -3.231 4.564 -2.173 1.00 15.00 O ATOM 153 CB ALA A 180 -3.805 1.960 -3.140 1.00 15.00 C ATOM 0 H ALA A 180 -1.206 2.213 -2.807 1.00 15.00 H new ATOM 0 HA ALA A 180 -3.148 2.878 -4.927 1.00 15.00 H new ATOM 0 HB1 ALA A 180 -4.832 2.308 -3.251 1.00 15.00 H new ATOM 0 HB2 ALA A 180 -3.714 0.958 -3.559 1.00 15.00 H new ATOM 0 HB3 ALA A 180 -3.543 1.937 -2.082 1.00 15.00 H new ATOM 159 N LYS A 181 -2.833 5.276 -4.271 1.00 15.00 N ATOM 160 CA LYS A 181 -2.916 6.687 -3.934 1.00 15.00 C ATOM 161 C LYS A 181 -4.301 7.220 -4.292 1.00 15.00 C ATOM 162 O LYS A 181 -4.663 7.282 -5.465 1.00 15.00 O ATOM 163 CB LYS A 181 -1.832 7.482 -4.679 1.00 15.00 C ATOM 164 CG LYS A 181 -0.404 6.991 -4.435 1.00 15.00 C ATOM 165 CD LYS A 181 0.614 7.903 -5.104 1.00 15.00 C ATOM 166 CE LYS A 181 0.368 8.009 -6.602 1.00 15.00 C ATOM 167 NZ LYS A 181 1.337 8.920 -7.268 1.00 15.00 N1+ ATOM 0 H LYS A 181 -2.629 5.090 -5.253 1.00 15.00 H new ATOM 0 HA LYS A 181 -2.753 6.805 -2.863 1.00 15.00 H new ATOM 0 HB2 LYS A 181 -2.039 7.440 -5.748 1.00 15.00 H new ATOM 0 HB3 LYS A 181 -1.898 8.529 -4.382 1.00 15.00 H new ATOM 0 HG2 LYS A 181 -0.209 6.949 -3.363 1.00 15.00 H new ATOM 0 HG3 LYS A 181 -0.295 5.977 -4.819 1.00 15.00 H new ATOM 0 HD2 LYS A 181 0.566 8.895 -4.655 1.00 15.00 H new ATOM 0 HD3 LYS A 181 1.619 7.521 -4.925 1.00 15.00 H new ATOM 0 HE2 LYS A 181 0.436 7.018 -7.051 1.00 15.00 H new ATOM 0 HE3 LYS A 181 -0.646 8.369 -6.777 1.00 15.00 H new ATOM 0 HZ1 LYS A 181 1.131 8.961 -8.287 1.00 15.00 H new ATOM 0 HZ2 LYS A 181 1.255 9.873 -6.859 1.00 15.00 H new ATOM 0 HZ3 LYS A 181 2.303 8.564 -7.124 1.00 15.00 H new ATOM 181 N THR A 182 -5.077 7.586 -3.283 1.00 15.00 N ATOM 182 CA THR A 182 -6.453 8.016 -3.507 1.00 15.00 C ATOM 183 C THR A 182 -6.623 9.514 -3.265 1.00 15.00 C ATOM 184 O THR A 182 -5.972 10.089 -2.386 1.00 15.00 O ATOM 185 CB THR A 182 -7.424 7.240 -2.599 1.00 15.00 C ATOM 186 OG1 THR A 182 -7.054 7.417 -1.229 1.00 15.00 O ATOM 187 CG2 THR A 182 -7.414 5.758 -2.937 1.00 15.00 C ATOM 0 H THR A 182 -4.782 7.595 -2.307 1.00 15.00 H new ATOM 0 HA THR A 182 -6.686 7.805 -4.551 1.00 15.00 H new ATOM 0 HB THR A 182 -8.429 7.629 -2.762 1.00 15.00 H new ATOM 0 HG1 THR A 182 -6.150 7.066 -1.086 1.00 15.00 H new ATOM 0 HG21 THR A 182 -8.108 5.231 -2.282 1.00 15.00 H new ATOM 0 HG22 THR A 182 -7.718 5.619 -3.975 1.00 15.00 H new ATOM 0 HG23 THR A 182 -6.409 5.360 -2.797 1.00 15.00 H new ATOM 195 N SER A 183 -7.529 10.128 -4.031 1.00 15.00 N ATOM 196 CA SER A 183 -7.777 11.567 -3.959 1.00 15.00 C ATOM 197 C SER A 183 -8.393 11.952 -2.615 1.00 15.00 C ATOM 198 O SER A 183 -8.441 13.128 -2.250 1.00 15.00 O ATOM 199 CB SER A 183 -8.698 12.001 -5.103 1.00 15.00 C ATOM 200 OG SER A 183 -8.191 11.573 -6.357 1.00 15.00 O ATOM 0 H SER A 183 -8.108 9.642 -4.716 1.00 15.00 H new ATOM 0 HA SER A 183 -6.821 12.081 -4.055 1.00 15.00 H new ATOM 0 HB2 SER A 183 -9.694 11.586 -4.949 1.00 15.00 H new ATOM 0 HB3 SER A 183 -8.800 13.086 -5.100 1.00 15.00 H new ATOM 0 HG SER A 183 -8.798 11.861 -7.071 1.00 15.00 H new ATOM 206 N SER A 184 -8.879 10.949 -1.894 1.00 15.00 N ATOM 207 CA SER A 184 -9.426 11.143 -0.562 1.00 15.00 C ATOM 208 C SER A 184 -8.318 11.542 0.412 1.00 15.00 C ATOM 209 O SER A 184 -8.586 12.014 1.517 1.00 15.00 O ATOM 210 CB SER A 184 -10.127 9.859 -0.092 1.00 15.00 C ATOM 211 OG SER A 184 -10.799 10.050 1.141 1.00 15.00 O ATOM 0 H SER A 184 -8.904 9.982 -2.217 1.00 15.00 H new ATOM 0 HA SER A 184 -10.160 11.948 -0.592 1.00 15.00 H new ATOM 0 HB2 SER A 184 -10.841 9.536 -0.849 1.00 15.00 H new ATOM 0 HB3 SER A 184 -9.392 9.061 0.014 1.00 15.00 H new ATOM 0 HG SER A 184 -11.235 9.214 1.409 1.00 15.00 H new ATOM 217 N GLY A 185 -7.073 11.348 -0.007 1.00 15.00 N ATOM 218 CA GLY A 185 -5.950 11.647 0.849 1.00 15.00 C ATOM 219 C GLY A 185 -5.499 10.421 1.602 1.00 15.00 C ATOM 220 O GLY A 185 -5.104 10.500 2.764 1.00 15.00 O ATOM 0 H GLY A 185 -6.825 10.988 -0.928 1.00 15.00 H new ATOM 0 HA2 GLY A 185 -5.125 12.033 0.250 1.00 15.00 H new ATOM 0 HA3 GLY A 185 -6.226 12.430 1.555 1.00 15.00 H new ATOM 224 N GLN A 186 -5.568 9.277 0.937 1.00 15.00 N ATOM 225 CA GLN A 186 -5.243 8.010 1.572 1.00 15.00 C ATOM 226 C GLN A 186 -4.222 7.242 0.749 1.00 15.00 C ATOM 227 O GLN A 186 -4.458 6.928 -0.420 1.00 15.00 O ATOM 228 CB GLN A 186 -6.509 7.168 1.755 1.00 15.00 C ATOM 229 CG GLN A 186 -7.578 7.848 2.596 1.00 15.00 C ATOM 230 CD GLN A 186 -8.840 7.020 2.744 1.00 15.00 C ATOM 231 OE1 GLN A 186 -9.529 7.103 3.761 1.00 15.00 O ATOM 232 NE2 GLN A 186 -9.159 6.226 1.732 1.00 15.00 N ATOM 0 H GLN A 186 -5.846 9.201 -0.041 1.00 15.00 H new ATOM 0 HA GLN A 186 -4.812 8.219 2.551 1.00 15.00 H new ATOM 0 HB2 GLN A 186 -6.924 6.934 0.775 1.00 15.00 H new ATOM 0 HB3 GLN A 186 -6.240 6.220 2.222 1.00 15.00 H new ATOM 0 HG2 GLN A 186 -7.172 8.060 3.585 1.00 15.00 H new ATOM 0 HG3 GLN A 186 -7.831 8.807 2.144 1.00 15.00 H new ATOM 0 HE21 GLN A 186 -8.561 6.186 0.907 1.00 15.00 H new ATOM 0 HE22 GLN A 186 -10.003 5.655 1.778 1.00 15.00 H new ATOM 241 N ARG A 187 -3.085 6.955 1.362 1.00 15.00 N ATOM 242 CA ARG A 187 -2.046 6.166 0.725 1.00 15.00 C ATOM 243 C ARG A 187 -1.845 4.851 1.475 1.00 15.00 C ATOM 244 O ARG A 187 -1.222 4.820 2.535 1.00 15.00 O ATOM 245 CB ARG A 187 -0.729 6.952 0.653 1.00 15.00 C ATOM 246 CG ARG A 187 -0.321 7.597 1.972 1.00 15.00 C ATOM 247 CD ARG A 187 0.912 8.473 1.817 1.00 15.00 C ATOM 248 NE ARG A 187 2.155 7.705 1.709 1.00 15.00 N ATOM 249 CZ ARG A 187 3.299 8.216 1.243 1.00 15.00 C ATOM 250 NH1 ARG A 187 3.319 9.437 0.724 1.00 15.00 N1+ ATOM 251 NH2 ARG A 187 4.421 7.505 1.280 1.00 15.00 N ATOM 0 H ARG A 187 -2.858 7.260 2.308 1.00 15.00 H new ATOM 0 HA ARG A 187 -2.362 5.942 -0.294 1.00 15.00 H new ATOM 0 HB2 ARG A 187 0.066 6.281 0.327 1.00 15.00 H new ATOM 0 HB3 ARG A 187 -0.822 7.729 -0.106 1.00 15.00 H new ATOM 0 HG2 ARG A 187 -1.147 8.197 2.354 1.00 15.00 H new ATOM 0 HG3 ARG A 187 -0.124 6.820 2.710 1.00 15.00 H new ATOM 0 HD2 ARG A 187 0.799 9.095 0.929 1.00 15.00 H new ATOM 0 HD3 ARG A 187 0.981 9.146 2.671 1.00 15.00 H new ATOM 0 HE ARG A 187 2.147 6.729 2.005 1.00 15.00 H new ATOM 0 HH11 ARG A 187 2.461 9.987 0.680 1.00 15.00 H new ATOM 0 HH12 ARG A 187 4.192 9.826 0.369 1.00 15.00 H new ATOM 0 HH21 ARG A 187 4.414 6.561 1.666 1.00 15.00 H new ATOM 0 HH22 ARG A 187 5.289 7.903 0.922 1.00 15.00 H new ATOM 265 N TYR A 188 -2.422 3.776 0.957 1.00 15.00 N ATOM 266 CA TYR A 188 -2.253 2.466 1.559 1.00 15.00 C ATOM 267 C TYR A 188 -1.609 1.528 0.554 1.00 15.00 C ATOM 268 O TYR A 188 -1.983 1.509 -0.619 1.00 15.00 O ATOM 269 CB TYR A 188 -3.597 1.911 2.067 1.00 15.00 C ATOM 270 CG TYR A 188 -4.723 1.913 1.048 1.00 15.00 C ATOM 271 CD1 TYR A 188 -4.910 0.839 0.185 1.00 15.00 C ATOM 272 CD2 TYR A 188 -5.606 2.984 0.961 1.00 15.00 C ATOM 273 CE1 TYR A 188 -5.940 0.833 -0.733 1.00 15.00 C ATOM 274 CE2 TYR A 188 -6.637 2.985 0.042 1.00 15.00 C ATOM 275 CZ TYR A 188 -6.798 1.909 -0.803 1.00 15.00 C ATOM 276 OH TYR A 188 -7.829 1.898 -1.710 1.00 15.00 O ATOM 0 H TYR A 188 -3.009 3.787 0.123 1.00 15.00 H new ATOM 0 HA TYR A 188 -1.598 2.554 2.426 1.00 15.00 H new ATOM 0 HB2 TYR A 188 -3.443 0.889 2.412 1.00 15.00 H new ATOM 0 HB3 TYR A 188 -3.910 2.496 2.932 1.00 15.00 H new ATOM 0 HD1 TYR A 188 -4.238 -0.005 0.234 1.00 15.00 H new ATOM 0 HD2 TYR A 188 -5.483 3.829 1.623 1.00 15.00 H new ATOM 0 HE1 TYR A 188 -6.073 -0.011 -1.394 1.00 15.00 H new ATOM 0 HE2 TYR A 188 -7.313 3.825 -0.014 1.00 15.00 H new ATOM 0 HH TYR A 188 -7.485 1.648 -2.593 1.00 15.00 H new ATOM 286 N PHE A 189 -0.637 0.760 1.004 1.00 15.00 N ATOM 287 CA PHE A 189 0.143 -0.066 0.103 1.00 15.00 C ATOM 288 C PHE A 189 -0.283 -1.523 0.195 1.00 15.00 C ATOM 289 O PHE A 189 -0.506 -2.051 1.283 1.00 15.00 O ATOM 290 CB PHE A 189 1.636 0.078 0.413 1.00 15.00 C ATOM 291 CG PHE A 189 2.146 1.489 0.273 1.00 15.00 C ATOM 292 CD1 PHE A 189 1.566 2.360 -0.635 1.00 15.00 C ATOM 293 CD2 PHE A 189 3.195 1.948 1.057 1.00 15.00 C ATOM 294 CE1 PHE A 189 2.016 3.657 -0.760 1.00 15.00 C ATOM 295 CE2 PHE A 189 3.650 3.247 0.936 1.00 15.00 C ATOM 296 CZ PHE A 189 3.061 4.103 0.027 1.00 15.00 C ATOM 0 H PHE A 189 -0.368 0.690 1.986 1.00 15.00 H new ATOM 0 HA PHE A 189 -0.038 0.274 -0.917 1.00 15.00 H new ATOM 0 HB2 PHE A 189 1.823 -0.268 1.430 1.00 15.00 H new ATOM 0 HB3 PHE A 189 2.202 -0.572 -0.254 1.00 15.00 H new ATOM 0 HD1 PHE A 189 0.750 2.018 -1.254 1.00 15.00 H new ATOM 0 HD2 PHE A 189 3.661 1.283 1.769 1.00 15.00 H new ATOM 0 HE1 PHE A 189 1.553 4.324 -1.472 1.00 15.00 H new ATOM 0 HE2 PHE A 189 4.467 3.593 1.553 1.00 15.00 H new ATOM 0 HZ PHE A 189 3.416 5.119 -0.069 1.00 15.00 H new ATOM 306 N LEU A 190 -0.378 -2.174 -0.953 1.00 15.00 N ATOM 307 CA LEU A 190 -0.695 -3.591 -1.000 1.00 15.00 C ATOM 308 C LEU A 190 0.567 -4.439 -0.950 1.00 15.00 C ATOM 309 O LEU A 190 1.438 -4.290 -1.794 1.00 15.00 O ATOM 310 CB LEU A 190 -1.425 -3.962 -2.289 1.00 15.00 C ATOM 311 CG LEU A 190 -2.945 -3.894 -2.271 1.00 15.00 C ATOM 312 CD1 LEU A 190 -3.490 -4.874 -3.300 1.00 15.00 C ATOM 313 CD2 LEU A 190 -3.488 -4.216 -0.888 1.00 15.00 C ATOM 0 H LEU A 190 -0.240 -1.742 -1.867 1.00 15.00 H new ATOM 0 HA LEU A 190 -1.328 -3.785 -0.134 1.00 15.00 H new ATOM 0 HB2 LEU A 190 -1.067 -3.305 -3.081 1.00 15.00 H new ATOM 0 HB3 LEU A 190 -1.135 -4.977 -2.561 1.00 15.00 H new ATOM 0 HG LEU A 190 -3.264 -2.882 -2.520 1.00 15.00 H new ATOM 0 HD11 LEU A 190 -4.579 -4.836 -3.298 1.00 15.00 H new ATOM 0 HD12 LEU A 190 -3.120 -4.606 -4.289 1.00 15.00 H new ATOM 0 HD13 LEU A 190 -3.162 -5.883 -3.051 1.00 15.00 H new ATOM 0 HD21 LEU A 190 -4.576 -4.160 -0.902 1.00 15.00 H new ATOM 0 HD22 LEU A 190 -3.180 -5.221 -0.601 1.00 15.00 H new ATOM 0 HD23 LEU A 190 -3.098 -3.497 -0.167 1.00 15.00 H new ATOM 325 N ASN A 191 0.663 -5.359 -0.011 1.00 15.00 N ATOM 326 CA ASN A 191 1.736 -6.319 -0.050 1.00 15.00 C ATOM 327 C ASN A 191 1.240 -7.501 -0.857 1.00 15.00 C ATOM 328 O ASN A 191 0.507 -8.346 -0.336 1.00 15.00 O ATOM 329 CB ASN A 191 2.156 -6.784 1.358 1.00 15.00 C ATOM 330 CG ASN A 191 2.387 -5.646 2.347 1.00 15.00 C ATOM 331 OD1 ASN A 191 1.803 -4.571 2.239 1.00 15.00 O ATOM 332 ND2 ASN A 191 3.225 -5.887 3.342 1.00 15.00 N ATOM 0 H ASN A 191 0.020 -5.458 0.775 1.00 15.00 H new ATOM 0 HA ASN A 191 2.617 -5.861 -0.499 1.00 15.00 H new ATOM 0 HB2 ASN A 191 1.386 -7.445 1.755 1.00 15.00 H new ATOM 0 HB3 ASN A 191 3.070 -7.372 1.277 1.00 15.00 H new ATOM 0 HD21 ASN A 191 3.401 -5.170 4.046 1.00 15.00 H new ATOM 0 HD22 ASN A 191 3.695 -6.790 3.405 1.00 15.00 H new ATOM 339 N HIS A 192 1.590 -7.526 -2.144 1.00 15.00 N ATOM 340 CA HIS A 192 1.088 -8.550 -3.069 1.00 15.00 C ATOM 341 C HIS A 192 1.624 -9.926 -2.703 1.00 15.00 C ATOM 342 O HIS A 192 1.256 -10.933 -3.304 1.00 15.00 O ATOM 343 CB HIS A 192 1.466 -8.235 -4.518 1.00 15.00 C ATOM 344 CG HIS A 192 0.597 -7.213 -5.185 1.00 15.00 C ATOM 345 ND1 HIS A 192 -0.740 -7.416 -5.445 1.00 15.00 N ATOM 346 CD2 HIS A 192 0.889 -5.988 -5.676 1.00 15.00 C ATOM 347 CE1 HIS A 192 -1.231 -6.364 -6.070 1.00 15.00 C ATOM 348 NE2 HIS A 192 -0.265 -5.481 -6.223 1.00 15.00 N ATOM 0 H HIS A 192 2.220 -6.848 -2.573 1.00 15.00 H new ATOM 0 HA HIS A 192 0.002 -8.549 -2.981 1.00 15.00 H new ATOM 0 HB2 HIS A 192 2.498 -7.885 -4.542 1.00 15.00 H new ATOM 0 HB3 HIS A 192 1.428 -9.157 -5.097 1.00 15.00 H new ATOM 0 HD2 HIS A 192 1.851 -5.498 -5.644 1.00 15.00 H new ATOM 0 HE1 HIS A 192 -2.252 -6.246 -6.401 1.00 15.00 H new ATOM 0 HE2 HIS A 192 -0.359 -4.571 -6.673 1.00 15.00 H new ATOM 357 N ILE A 193 2.497 -9.955 -1.715 1.00 15.00 N ATOM 358 CA ILE A 193 3.073 -11.192 -1.234 1.00 15.00 C ATOM 359 C ILE A 193 2.210 -11.779 -0.118 1.00 15.00 C ATOM 360 O ILE A 193 2.017 -12.990 -0.045 1.00 15.00 O ATOM 361 CB ILE A 193 4.512 -10.965 -0.722 1.00 15.00 C ATOM 362 CG1 ILE A 193 4.547 -9.765 0.230 1.00 15.00 C ATOM 363 CG2 ILE A 193 5.463 -10.757 -1.893 1.00 15.00 C ATOM 364 CD1 ILE A 193 5.890 -9.522 0.874 1.00 15.00 C ATOM 0 H ILE A 193 2.825 -9.123 -1.225 1.00 15.00 H new ATOM 0 HA ILE A 193 3.108 -11.896 -2.065 1.00 15.00 H new ATOM 0 HB ILE A 193 4.838 -11.849 -0.174 1.00 15.00 H new ATOM 0 HG12 ILE A 193 4.254 -8.871 -0.320 1.00 15.00 H new ATOM 0 HG13 ILE A 193 3.804 -9.915 1.013 1.00 15.00 H new ATOM 0 HG21 ILE A 193 6.474 -10.598 -1.517 1.00 15.00 H new ATOM 0 HG22 ILE A 193 5.449 -11.638 -2.534 1.00 15.00 H new ATOM 0 HG23 ILE A 193 5.148 -9.885 -2.467 1.00 15.00 H new ATOM 0 HD11 ILE A 193 5.827 -8.655 1.532 1.00 15.00 H new ATOM 0 HD12 ILE A 193 6.179 -10.398 1.455 1.00 15.00 H new ATOM 0 HD13 ILE A 193 6.636 -9.337 0.101 1.00 15.00 H new ATOM 376 N ASP A 194 1.666 -10.911 0.730 1.00 15.00 N ATOM 377 CA ASP A 194 0.852 -11.355 1.857 1.00 15.00 C ATOM 378 C ASP A 194 -0.637 -11.219 1.549 1.00 15.00 C ATOM 379 O ASP A 194 -1.472 -11.763 2.264 1.00 15.00 O ATOM 380 CB ASP A 194 1.201 -10.569 3.130 1.00 15.00 C ATOM 381 CG ASP A 194 0.869 -11.340 4.391 1.00 15.00 C ATOM 382 OD1 ASP A 194 1.738 -12.103 4.866 1.00 15.00 O ATOM 383 OD2 ASP A 194 -0.248 -11.183 4.922 1.00 15.00 O1- ATOM 0 H ASP A 194 1.774 -9.899 0.659 1.00 15.00 H new ATOM 0 HA ASP A 194 1.074 -12.409 2.026 1.00 15.00 H new ATOM 0 HB2 ASP A 194 2.264 -10.326 3.124 1.00 15.00 H new ATOM 0 HB3 ASP A 194 0.658 -9.624 3.131 1.00 15.00 H new ATOM 388 N GLN A 195 -0.950 -10.460 0.488 1.00 15.00 N ATOM 389 CA GLN A 195 -2.336 -10.102 0.147 1.00 15.00 C ATOM 390 C GLN A 195 -2.872 -9.173 1.229 1.00 15.00 C ATOM 391 O GLN A 195 -4.077 -8.965 1.378 1.00 15.00 O ATOM 392 CB GLN A 195 -3.211 -11.356 0.023 1.00 15.00 C ATOM 393 CG GLN A 195 -4.383 -11.188 -0.925 1.00 15.00 C ATOM 394 CD GLN A 195 -3.941 -11.037 -2.368 1.00 15.00 C ATOM 395 OE1 GLN A 195 -4.588 -10.356 -3.162 1.00 15.00 O ATOM 396 NE2 GLN A 195 -2.836 -11.677 -2.724 1.00 15.00 N ATOM 0 H GLN A 195 -0.255 -10.079 -0.154 1.00 15.00 H new ATOM 0 HA GLN A 195 -2.358 -9.596 -0.818 1.00 15.00 H new ATOM 0 HB2 GLN A 195 -2.594 -12.187 -0.319 1.00 15.00 H new ATOM 0 HB3 GLN A 195 -3.588 -11.624 1.010 1.00 15.00 H new ATOM 0 HG2 GLN A 195 -5.044 -12.051 -0.838 1.00 15.00 H new ATOM 0 HG3 GLN A 195 -4.962 -10.312 -0.631 1.00 15.00 H new ATOM 0 HE21 GLN A 195 -2.325 -12.233 -2.038 1.00 15.00 H new ATOM 0 HE22 GLN A 195 -2.497 -11.614 -3.684 1.00 15.00 H new ATOM 405 N THR A 196 -1.934 -8.570 1.935 1.00 15.00 N ATOM 406 CA THR A 196 -2.222 -7.751 3.092 1.00 15.00 C ATOM 407 C THR A 196 -2.089 -6.273 2.747 1.00 15.00 C ATOM 408 O THR A 196 -1.188 -5.879 2.012 1.00 15.00 O ATOM 409 CB THR A 196 -1.264 -8.150 4.237 1.00 15.00 C ATOM 410 OG1 THR A 196 -1.858 -9.185 5.026 1.00 15.00 O ATOM 411 CG2 THR A 196 -0.873 -6.984 5.126 1.00 15.00 C ATOM 0 H THR A 196 -0.940 -8.637 1.717 1.00 15.00 H new ATOM 0 HA THR A 196 -3.250 -7.916 3.416 1.00 15.00 H new ATOM 0 HB THR A 196 -0.347 -8.508 3.769 1.00 15.00 H new ATOM 0 HG1 THR A 196 -1.163 -9.809 5.324 1.00 15.00 H new ATOM 0 HG21 THR A 196 -0.200 -7.333 5.909 1.00 15.00 H new ATOM 0 HG22 THR A 196 -0.371 -6.223 4.528 1.00 15.00 H new ATOM 0 HG23 THR A 196 -1.767 -6.557 5.580 1.00 15.00 H new ATOM 419 N THR A 197 -3.010 -5.467 3.252 1.00 15.00 N ATOM 420 CA THR A 197 -2.988 -4.041 2.994 1.00 15.00 C ATOM 421 C THR A 197 -2.372 -3.297 4.175 1.00 15.00 C ATOM 422 O THR A 197 -2.870 -3.372 5.302 1.00 15.00 O ATOM 423 CB THR A 197 -4.406 -3.514 2.728 1.00 15.00 C ATOM 424 OG1 THR A 197 -5.105 -4.435 1.879 1.00 15.00 O ATOM 425 CG2 THR A 197 -4.350 -2.150 2.058 1.00 15.00 C ATOM 0 H THR A 197 -3.781 -5.779 3.843 1.00 15.00 H new ATOM 0 HA THR A 197 -2.379 -3.867 2.107 1.00 15.00 H new ATOM 0 HB THR A 197 -4.929 -3.416 3.679 1.00 15.00 H new ATOM 0 HG1 THR A 197 -6.011 -4.101 1.710 1.00 15.00 H new ATOM 0 HG21 THR A 197 -5.363 -1.792 1.877 1.00 15.00 H new ATOM 0 HG22 THR A 197 -3.827 -1.447 2.707 1.00 15.00 H new ATOM 0 HG23 THR A 197 -3.819 -2.232 1.109 1.00 15.00 H new ATOM 433 N THR A 198 -1.293 -2.585 3.908 1.00 15.00 N ATOM 434 CA THR A 198 -0.532 -1.918 4.946 1.00 15.00 C ATOM 435 C THR A 198 -0.690 -0.390 4.857 1.00 15.00 C ATOM 436 O THR A 198 -0.322 0.218 3.848 1.00 15.00 O ATOM 437 CB THR A 198 0.958 -2.292 4.822 1.00 15.00 C ATOM 438 OG1 THR A 198 1.092 -3.715 4.711 1.00 15.00 O ATOM 439 CG2 THR A 198 1.755 -1.807 6.022 1.00 15.00 C ATOM 0 H THR A 198 -0.921 -2.453 2.968 1.00 15.00 H new ATOM 0 HA THR A 198 -0.915 -2.246 5.912 1.00 15.00 H new ATOM 0 HB THR A 198 1.351 -1.806 3.929 1.00 15.00 H new ATOM 0 HG1 THR A 198 1.269 -3.955 3.777 1.00 15.00 H new ATOM 0 HG21 THR A 198 2.801 -2.088 5.901 1.00 15.00 H new ATOM 0 HG22 THR A 198 1.677 -0.722 6.097 1.00 15.00 H new ATOM 0 HG23 THR A 198 1.359 -2.263 6.930 1.00 15.00 H new ATOM 447 N TRP A 199 -1.262 0.225 5.898 1.00 15.00 N ATOM 448 CA TRP A 199 -1.367 1.683 5.971 1.00 15.00 C ATOM 449 C TRP A 199 -0.030 2.311 6.376 1.00 15.00 C ATOM 450 O TRP A 199 0.129 3.533 6.356 1.00 15.00 O ATOM 451 CB TRP A 199 -2.437 2.103 6.985 1.00 15.00 C ATOM 452 CG TRP A 199 -3.850 2.033 6.482 1.00 15.00 C ATOM 453 CD1 TRP A 199 -4.760 1.036 6.700 1.00 15.00 C ATOM 454 CD2 TRP A 199 -4.523 3.019 5.688 1.00 15.00 C ATOM 455 NE1 TRP A 199 -5.954 1.351 6.103 1.00 15.00 N ATOM 456 CE2 TRP A 199 -5.833 2.556 5.471 1.00 15.00 C ATOM 457 CE3 TRP A 199 -4.145 4.249 5.139 1.00 15.00 C ATOM 458 CZ2 TRP A 199 -6.768 3.276 4.733 1.00 15.00 C ATOM 459 CZ3 TRP A 199 -5.074 4.963 4.405 1.00 15.00 C ATOM 460 CH2 TRP A 199 -6.372 4.474 4.209 1.00 15.00 C ATOM 0 H TRP A 199 -1.658 -0.265 6.700 1.00 15.00 H new ATOM 0 HA TRP A 199 -1.646 2.037 4.979 1.00 15.00 H new ATOM 0 HB2 TRP A 199 -2.349 1.468 7.867 1.00 15.00 H new ATOM 0 HB3 TRP A 199 -2.231 3.124 7.305 1.00 15.00 H new ATOM 0 HD1 TRP A 199 -4.567 0.133 7.260 1.00 15.00 H new ATOM 0 HE1 TRP A 199 -6.797 0.777 6.127 1.00 15.00 H new ATOM 0 HE3 TRP A 199 -3.146 4.634 5.286 1.00 15.00 H new ATOM 0 HZ2 TRP A 199 -7.769 2.902 4.580 1.00 15.00 H new ATOM 0 HZ3 TRP A 199 -4.794 5.914 3.976 1.00 15.00 H new ATOM 0 HH2 TRP A 199 -7.075 5.056 3.631 1.00 15.00 H new ATOM 471 N GLN A 200 0.916 1.468 6.758 1.00 15.00 N ATOM 472 CA GLN A 200 2.210 1.927 7.238 1.00 15.00 C ATOM 473 C GLN A 200 3.237 1.908 6.112 1.00 15.00 C ATOM 474 O GLN A 200 3.407 0.894 5.439 1.00 15.00 O ATOM 475 CB GLN A 200 2.677 1.032 8.390 1.00 15.00 C ATOM 476 CG GLN A 200 4.001 1.458 9.004 1.00 15.00 C ATOM 477 CD GLN A 200 4.420 0.569 10.159 1.00 15.00 C ATOM 478 OE1 GLN A 200 4.054 0.817 11.306 1.00 15.00 O ATOM 479 NE2 GLN A 200 5.199 -0.461 9.870 1.00 15.00 N ATOM 0 H GLN A 200 0.810 0.454 6.745 1.00 15.00 H new ATOM 0 HA GLN A 200 2.110 2.952 7.594 1.00 15.00 H new ATOM 0 HB2 GLN A 200 1.912 1.028 9.167 1.00 15.00 H new ATOM 0 HB3 GLN A 200 2.769 0.008 8.027 1.00 15.00 H new ATOM 0 HG2 GLN A 200 4.775 1.441 8.237 1.00 15.00 H new ATOM 0 HG3 GLN A 200 3.921 2.488 9.353 1.00 15.00 H new ATOM 0 HE21 GLN A 200 5.481 -0.632 8.905 1.00 15.00 H new ATOM 0 HE22 GLN A 200 5.518 -1.083 10.613 1.00 15.00 H new ATOM 488 N ASP A 201 3.921 3.027 5.917 1.00 15.00 N ATOM 489 CA ASP A 201 4.961 3.112 4.902 1.00 15.00 C ATOM 490 C ASP A 201 6.168 2.285 5.336 1.00 15.00 C ATOM 491 O ASP A 201 6.771 2.552 6.379 1.00 15.00 O ATOM 492 CB ASP A 201 5.379 4.564 4.671 1.00 15.00 C ATOM 493 CG ASP A 201 6.203 4.736 3.409 1.00 15.00 C ATOM 494 OD1 ASP A 201 7.367 4.280 3.378 1.00 15.00 O ATOM 495 OD2 ASP A 201 5.685 5.337 2.441 1.00 15.00 O1- ATOM 0 H ASP A 201 3.775 3.886 6.447 1.00 15.00 H new ATOM 0 HA ASP A 201 4.566 2.718 3.966 1.00 15.00 H new ATOM 0 HB2 ASP A 201 4.489 5.190 4.608 1.00 15.00 H new ATOM 0 HB3 ASP A 201 5.955 4.914 5.528 1.00 15.00 H new ATOM 500 N PRO A 202 6.543 1.283 4.528 1.00 15.00 N ATOM 501 CA PRO A 202 7.593 0.317 4.882 1.00 15.00 C ATOM 502 C PRO A 202 8.975 0.947 4.997 1.00 15.00 C ATOM 503 O PRO A 202 9.906 0.338 5.517 1.00 15.00 O ATOM 504 CB PRO A 202 7.565 -0.686 3.726 1.00 15.00 C ATOM 505 CG PRO A 202 6.963 0.061 2.587 1.00 15.00 C ATOM 506 CD PRO A 202 5.974 1.013 3.197 1.00 15.00 C ATOM 0 HA PRO A 202 7.407 -0.125 5.861 1.00 15.00 H new ATOM 0 HB2 PRO A 202 8.568 -1.037 3.483 1.00 15.00 H new ATOM 0 HB3 PRO A 202 6.972 -1.565 3.980 1.00 15.00 H new ATOM 0 HG2 PRO A 202 7.727 0.598 2.025 1.00 15.00 H new ATOM 0 HG3 PRO A 202 6.473 -0.618 1.890 1.00 15.00 H new ATOM 0 HD2 PRO A 202 5.877 1.925 2.608 1.00 15.00 H new ATOM 0 HD3 PRO A 202 4.980 0.571 3.266 1.00 15.00 H new ATOM 514 N ARG A 203 9.112 2.155 4.484 1.00 15.00 N ATOM 515 CA ARG A 203 10.394 2.834 4.477 1.00 15.00 C ATOM 516 C ARG A 203 10.596 3.617 5.766 1.00 15.00 C ATOM 517 O ARG A 203 11.706 4.054 6.073 1.00 15.00 O ATOM 518 CB ARG A 203 10.488 3.752 3.260 1.00 15.00 C ATOM 519 CG ARG A 203 10.373 2.994 1.948 1.00 15.00 C ATOM 520 CD ARG A 203 10.050 3.917 0.790 1.00 15.00 C ATOM 521 NE ARG A 203 8.764 4.588 0.963 1.00 15.00 N ATOM 522 CZ ARG A 203 8.194 5.351 0.032 1.00 15.00 C ATOM 523 NH1 ARG A 203 8.802 5.564 -1.128 1.00 15.00 N1+ ATOM 524 NH2 ARG A 203 7.011 5.891 0.259 1.00 15.00 N ATOM 0 H ARG A 203 8.349 2.687 4.066 1.00 15.00 H new ATOM 0 HA ARG A 203 11.187 2.089 4.414 1.00 15.00 H new ATOM 0 HB2 ARG A 203 9.699 4.502 3.313 1.00 15.00 H new ATOM 0 HB3 ARG A 203 11.438 4.287 3.285 1.00 15.00 H new ATOM 0 HG2 ARG A 203 11.309 2.472 1.747 1.00 15.00 H new ATOM 0 HG3 ARG A 203 9.596 2.234 2.034 1.00 15.00 H new ATOM 0 HD2 ARG A 203 10.838 4.664 0.692 1.00 15.00 H new ATOM 0 HD3 ARG A 203 10.037 3.344 -0.137 1.00 15.00 H new ATOM 0 HE ARG A 203 8.274 4.465 1.849 1.00 15.00 H new ATOM 0 HH11 ARG A 203 9.712 5.142 -1.312 1.00 15.00 H new ATOM 0 HH12 ARG A 203 8.359 6.150 -1.836 1.00 15.00 H new ATOM 0 HH21 ARG A 203 6.536 5.724 1.146 1.00 15.00 H new ATOM 0 HH22 ARG A 203 6.572 6.476 -0.452 1.00 15.00 H new ATOM 538 N LYS A 204 9.513 3.808 6.507 1.00 15.00 N ATOM 539 CA LYS A 204 9.568 4.550 7.758 1.00 15.00 C ATOM 540 C LYS A 204 9.690 3.607 8.949 1.00 15.00 C ATOM 541 O LYS A 204 10.007 4.034 10.060 1.00 15.00 O ATOM 542 CB LYS A 204 8.341 5.451 7.906 1.00 15.00 C ATOM 543 CG LYS A 204 8.244 6.504 6.816 1.00 15.00 C ATOM 544 CD LYS A 204 9.482 7.384 6.787 1.00 15.00 C ATOM 545 CE LYS A 204 9.530 8.241 5.536 1.00 15.00 C ATOM 546 NZ LYS A 204 10.794 9.014 5.448 1.00 15.00 N1+ ATOM 0 H LYS A 204 8.586 3.459 6.263 1.00 15.00 H new ATOM 0 HA LYS A 204 10.457 5.181 7.736 1.00 15.00 H new ATOM 0 HB2 LYS A 204 7.441 4.836 7.891 1.00 15.00 H new ATOM 0 HB3 LYS A 204 8.374 5.944 8.878 1.00 15.00 H new ATOM 0 HG2 LYS A 204 8.118 6.018 5.848 1.00 15.00 H new ATOM 0 HG3 LYS A 204 7.361 7.121 6.981 1.00 15.00 H new ATOM 0 HD2 LYS A 204 9.494 8.025 7.668 1.00 15.00 H new ATOM 0 HD3 LYS A 204 10.374 6.759 6.835 1.00 15.00 H new ATOM 0 HE2 LYS A 204 9.430 7.606 4.656 1.00 15.00 H new ATOM 0 HE3 LYS A 204 8.683 8.927 5.532 1.00 15.00 H new ATOM 0 HZ1 LYS A 204 10.791 9.588 4.580 1.00 15.00 H new ATOM 0 HZ2 LYS A 204 10.877 9.638 6.276 1.00 15.00 H new ATOM 0 HZ3 LYS A 204 11.601 8.358 5.426 1.00 15.00 H new ATOM 560 N ALA A 205 9.424 2.331 8.715 1.00 15.00 N ATOM 561 CA ALA A 205 9.525 1.326 9.761 1.00 15.00 C ATOM 562 C ALA A 205 9.936 -0.016 9.169 1.00 15.00 C ATOM 563 O ALA A 205 9.044 -0.804 8.800 1.00 15.00 O ATOM 564 CB ALA A 205 8.206 1.199 10.509 1.00 15.00 C ATOM 565 OXT ALA A 205 11.156 -0.267 9.061 1.00 15.00 O ATOM 0 H ALA A 205 9.136 1.967 7.807 1.00 15.00 H new ATOM 0 HA ALA A 205 10.291 1.640 10.470 1.00 15.00 H new ATOM 0 HB1 ALA A 205 8.301 0.442 11.288 1.00 15.00 H new ATOM 0 HB2 ALA A 205 7.951 2.157 10.963 1.00 15.00 H new ATOM 0 HB3 ALA A 205 7.420 0.907 9.813 1.00 15.00 H new TER 571 ALA A 205 ATOM 572 N SER B 201 -7.840 -5.770 -13.086 1.00 15.00 N ATOM 573 CA SER B 201 -8.140 -5.492 -11.669 1.00 15.00 C ATOM 574 C SER B 201 -6.859 -5.450 -10.843 1.00 15.00 C ATOM 575 O SER B 201 -6.240 -6.478 -10.559 1.00 15.00 O ATOM 576 CB SER B 201 -9.108 -6.544 -11.124 1.00 15.00 C ATOM 577 OG SER B 201 -8.827 -7.827 -11.660 1.00 15.00 O ATOM 0 HA SER B 201 -8.614 -4.513 -11.597 1.00 15.00 H new ATOM 0 HB2 SER B 201 -9.038 -6.578 -10.037 1.00 15.00 H new ATOM 0 HB3 SER B 201 -10.132 -6.261 -11.369 1.00 15.00 H new ATOM 0 HG SER B 201 -8.448 -7.730 -12.559 1.00 15.00 H new HETATM 585 N TPO B 202 -6.444 -4.242 -10.512 1.00 15.00 N HETATM 586 CA TPO B 202 -5.230 -4.023 -9.751 1.00 15.00 C HETATM 587 CB TPO B 202 -4.221 -3.205 -10.580 1.00 15.00 C HETATM 588 CG2 TPO B 202 -2.812 -3.359 -10.027 1.00 15.00 C HETATM 589 OG1 TPO B 202 -4.249 -3.638 -11.951 1.00 15.00 O HETATM 590 P TPO B 202 -5.288 -3.066 -13.065 1.00 15.00 P HETATM 591 O1P TPO B 202 -5.840 -4.202 -13.814 1.00 15.00 O HETATM 592 O2P TPO B 202 -6.364 -2.337 -12.389 1.00 15.00 O HETATM 593 O3P TPO B 202 -4.558 -2.176 -13.972 1.00 15.00 O HETATM 594 C TPO B 202 -5.548 -3.273 -8.461 1.00 15.00 C HETATM 595 O TPO B 202 -5.013 -3.578 -7.395 1.00 15.00 O HETATM 0 HG23 TPO B 202 -2.785 -3.006 -8.996 1.00 15.00 H new HETATM 0 HG22 TPO B 202 -2.521 -4.409 -10.059 1.00 15.00 H new HETATM 0 HG21 TPO B 202 -2.119 -2.772 -10.629 1.00 15.00 H new HETATM 0 HB TPO B 202 -4.505 -2.154 -10.522 1.00 15.00 H new HETATM 0 HA TPO B 202 -4.795 -4.993 -9.509 1.00 15.00 H new ATOM 602 N TYR B 203 -6.436 -2.293 -8.575 1.00 15.00 N ATOM 603 CA TYR B 203 -6.845 -1.484 -7.438 1.00 15.00 C ATOM 604 C TYR B 203 -7.844 -2.242 -6.568 1.00 15.00 C ATOM 605 O TYR B 203 -8.903 -2.660 -7.042 1.00 15.00 O ATOM 606 CB TYR B 203 -7.452 -0.166 -7.928 1.00 15.00 C ATOM 607 CG TYR B 203 -7.928 0.744 -6.816 1.00 15.00 C ATOM 608 CD1 TYR B 203 -7.030 1.504 -6.080 1.00 15.00 C ATOM 609 CD2 TYR B 203 -9.278 0.841 -6.505 1.00 15.00 C ATOM 610 CE1 TYR B 203 -7.464 2.335 -5.065 1.00 15.00 C ATOM 611 CE2 TYR B 203 -9.719 1.670 -5.494 1.00 15.00 C ATOM 612 CZ TYR B 203 -8.810 2.413 -4.775 1.00 15.00 C ATOM 613 OH TYR B 203 -9.247 3.247 -3.772 1.00 15.00 O ATOM 0 H TYR B 203 -6.889 -2.039 -9.453 1.00 15.00 H new ATOM 0 HA TYR B 203 -5.967 -1.264 -6.831 1.00 15.00 H new ATOM 0 HB2 TYR B 203 -6.710 0.364 -8.525 1.00 15.00 H new ATOM 0 HB3 TYR B 203 -8.292 -0.387 -8.587 1.00 15.00 H new ATOM 0 HD1 TYR B 203 -5.975 1.445 -6.304 1.00 15.00 H new ATOM 0 HD2 TYR B 203 -9.995 0.258 -7.064 1.00 15.00 H new ATOM 0 HE1 TYR B 203 -6.753 2.921 -4.502 1.00 15.00 H new ATOM 0 HE2 TYR B 203 -10.773 1.736 -5.268 1.00 15.00 H new ATOM 0 HH TYR B 203 -8.865 2.959 -2.917 1.00 15.00 H new ATOM 623 N PRO B 204 -7.508 -2.433 -5.285 1.00 15.00 N ATOM 624 CA PRO B 204 -8.381 -3.103 -4.324 1.00 15.00 C ATOM 625 C PRO B 204 -9.399 -2.140 -3.704 1.00 15.00 C ATOM 626 O PRO B 204 -10.138 -1.459 -4.418 1.00 15.00 O ATOM 627 CB PRO B 204 -7.389 -3.598 -3.274 1.00 15.00 C ATOM 628 CG PRO B 204 -6.305 -2.570 -3.269 1.00 15.00 C ATOM 629 CD PRO B 204 -6.234 -2.011 -4.668 1.00 15.00 C ATOM 0 HA PRO B 204 -8.984 -3.892 -4.773 1.00 15.00 H new ATOM 0 HB2 PRO B 204 -7.858 -3.684 -2.294 1.00 15.00 H new ATOM 0 HB3 PRO B 204 -7.000 -4.584 -3.529 1.00 15.00 H new ATOM 0 HG2 PRO B 204 -6.522 -1.782 -2.548 1.00 15.00 H new ATOM 0 HG3 PRO B 204 -5.352 -3.013 -2.980 1.00 15.00 H new ATOM 0 HD2 PRO B 204 -6.134 -0.926 -4.660 1.00 15.00 H new ATOM 0 HD3 PRO B 204 -5.376 -2.406 -5.213 1.00 15.00 H new ATOM 637 N HIS B 205 -9.457 -2.117 -2.381 1.00 15.00 N ATOM 638 CA HIS B 205 -10.322 -1.196 -1.663 1.00 15.00 C ATOM 639 C HIS B 205 -9.692 -0.860 -0.319 1.00 15.00 C ATOM 640 O HIS B 205 -9.117 -1.734 0.333 1.00 15.00 O ATOM 641 CB HIS B 205 -11.712 -1.813 -1.469 1.00 15.00 C ATOM 642 CG HIS B 205 -12.684 -0.931 -0.739 1.00 15.00 C ATOM 643 ND1 HIS B 205 -12.766 0.433 -0.929 1.00 15.00 N ATOM 644 CD2 HIS B 205 -13.618 -1.233 0.190 1.00 15.00 C ATOM 645 CE1 HIS B 205 -13.709 0.927 -0.150 1.00 15.00 C ATOM 646 NE2 HIS B 205 -14.243 -0.063 0.539 1.00 15.00 N ATOM 0 H HIS B 205 -8.909 -2.732 -1.779 1.00 15.00 H new ATOM 0 HA HIS B 205 -10.437 -0.280 -2.242 1.00 15.00 H new ATOM 0 HB2 HIS B 205 -12.127 -2.060 -2.446 1.00 15.00 H new ATOM 0 HB3 HIS B 205 -11.608 -2.750 -0.921 1.00 15.00 H new ATOM 0 HD1 HIS B 205 -12.188 0.975 -1.571 1.00 15.00 H new ATOM 0 HD2 HIS B 205 -13.833 -2.215 0.585 1.00 15.00 H new ATOM 0 HE1 HIS B 205 -13.995 1.966 -0.087 1.00 15.00 H new HETATM 655 N SEP B 206 -9.792 0.400 0.072 1.00 15.00 N HETATM 656 CA SEP B 206 -9.260 0.874 1.340 1.00 15.00 C HETATM 657 CB SEP B 206 -9.657 2.337 1.535 1.00 15.00 C HETATM 658 OG SEP B 206 -10.864 2.629 0.844 1.00 15.00 O HETATM 659 C SEP B 206 -9.723 -0.001 2.512 1.00 15.00 C HETATM 660 O SEP B 206 -10.919 -0.136 2.781 1.00 15.00 O HETATM 661 P SEP B 206 -10.909 3.288 -0.643 1.00 15.00 P HETATM 662 O1P SEP B 206 -12.137 4.082 -0.772 1.00 15.00 O HETATM 663 O2P SEP B 206 -9.724 4.137 -0.815 1.00 15.00 O HETATM 664 O3P SEP B 206 -10.912 2.204 -1.638 1.00 15.00 O HETATM 0 HB3 SEP B 206 -9.781 2.546 2.597 1.00 15.00 H new HETATM 0 HB2 SEP B 206 -8.860 2.986 1.173 1.00 15.00 H new HETATM 0 HA SEP B 206 -8.173 0.803 1.317 1.00 15.00 H new HETATM 0 H SEP B 206 -10.334 1.029 -0.521 1.00 15.00 H new ATOM 669 N PRO B 207 -8.751 -0.607 3.218 1.00 15.00 N ATOM 670 CA PRO B 207 -9.000 -1.594 4.283 1.00 15.00 C ATOM 671 C PRO B 207 -9.758 -1.042 5.489 1.00 15.00 C ATOM 672 O PRO B 207 -10.247 -1.807 6.322 1.00 15.00 O ATOM 673 CB PRO B 207 -7.594 -2.033 4.715 1.00 15.00 C ATOM 674 CG PRO B 207 -6.674 -0.974 4.219 1.00 15.00 C ATOM 675 CD PRO B 207 -7.314 -0.391 2.997 1.00 15.00 C ATOM 0 HA PRO B 207 -9.634 -2.397 3.908 1.00 15.00 H new ATOM 0 HB2 PRO B 207 -7.530 -2.132 5.799 1.00 15.00 H new ATOM 0 HB3 PRO B 207 -7.339 -3.004 4.291 1.00 15.00 H new ATOM 0 HG2 PRO B 207 -6.519 -0.208 4.979 1.00 15.00 H new ATOM 0 HG3 PRO B 207 -5.695 -1.391 3.983 1.00 15.00 H new ATOM 0 HD2 PRO B 207 -7.080 0.668 2.890 1.00 15.00 H new ATOM 0 HD3 PRO B 207 -6.970 -0.887 2.090 1.00 15.00 H new ATOM 683 N THR B 208 -9.838 0.271 5.598 1.00 15.00 N ATOM 684 CA THR B 208 -10.471 0.888 6.751 1.00 15.00 C ATOM 685 C THR B 208 -11.719 1.663 6.339 1.00 15.00 C ATOM 686 O THR B 208 -11.643 2.634 5.587 1.00 15.00 O ATOM 687 CB THR B 208 -9.488 1.822 7.480 1.00 15.00 C ATOM 688 OG1 THR B 208 -8.269 1.115 7.762 1.00 15.00 O ATOM 689 CG2 THR B 208 -10.084 2.336 8.783 1.00 15.00 C ATOM 0 H THR B 208 -9.475 0.928 4.907 1.00 15.00 H new ATOM 0 HA THR B 208 -10.767 0.091 7.433 1.00 15.00 H new ATOM 0 HB THR B 208 -9.284 2.674 6.832 1.00 15.00 H new ATOM 0 HG1 THR B 208 -7.644 1.712 8.224 1.00 15.00 H new ATOM 0 HG21 THR B 208 -9.368 2.993 9.276 1.00 15.00 H new ATOM 0 HG22 THR B 208 -10.999 2.890 8.571 1.00 15.00 H new ATOM 0 HG23 THR B 208 -10.313 1.494 9.436 1.00 15.00 H new ATOM 697 N SER B 209 -12.867 1.205 6.811 1.00 15.00 N ATOM 698 CA SER B 209 -14.131 1.868 6.541 1.00 15.00 C ATOM 699 C SER B 209 -15.023 1.826 7.778 1.00 15.00 C ATOM 700 O SER B 209 -15.680 0.788 8.010 1.00 15.00 O ATOM 701 CB SER B 209 -14.831 1.206 5.355 1.00 15.00 C ATOM 702 OG SER B 209 -14.040 1.292 4.178 1.00 15.00 O ATOM 703 OXT SER B 209 -15.052 2.826 8.526 1.00 15.00 O ATOM 0 H SER B 209 -12.949 0.368 7.389 1.00 15.00 H new ATOM 0 HA SER B 209 -13.935 2.910 6.290 1.00 15.00 H new ATOM 0 HB2 SER B 209 -15.032 0.160 5.586 1.00 15.00 H new ATOM 0 HB3 SER B 209 -15.795 1.686 5.184 1.00 15.00 H new ATOM 0 HG SER B 209 -14.511 0.859 3.435 1.00 15.00 H new TER 709 SER B 209