USER MOD reduce.3.24.130724 H: found=0, std=0, add=347, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 353 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 251 HIS :FLIP no HD1:sc= 0.64 F(o=-2.4,f=-1) USER MOD Set 1.2: B 211 TYR OH : rot -11:sc= -1.64! USER MOD Set 2.1: A 250 ASN : amide:sc= -0.72 K(o=-1.8,f=-10!) USER MOD Set 2.2: A 253 ASN : amide:sc= -1.08 X(o=-1.8,f=-1.8) USER MOD Single : A 238 GLN : amide:sc= -1.9! X(o=-1.9!,f=-2.3) USER MOD Single : A 240 MET CE :methyl 162:sc= -0.181 (180deg=-0.65) USER MOD Single : A 241 THR OG1 : rot 102:sc= 0.101 USER MOD Single : A 242 GLN :FLIP amide:sc= 0 F(o=-0.89,f=0) USER MOD Single : A 247 TYR OH : rot 120:sc= -1.77 USER MOD Single : A 248 TYR OH : rot 30:sc= -2.36! USER MOD Single : A 252 LYS NZ :NH3+ -167:sc= 0 (180deg=-0.164) USER MOD Single : A 254 LYS NZ :NH3+ -158:sc= -0.103 (180deg=-0.496) USER MOD Single : A 255 THR OG1 : rot 180:sc= 0 USER MOD Single : A 256 THR OG1 : rot -169:sc= 0.0967 USER MOD Single : A 257 SER OG : rot 180:sc= 0 USER MOD Single : B 206 SER OG : rot -33:sc= 0.186 USER MOD Single : B 212 SER OG : rot 180:sc= -1.21 USER MOD Single : B 214 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 230 10.768 0.026 -6.853 1.00 15.00 N ATOM 2 CA GLY A 230 11.989 -0.516 -6.213 1.00 15.00 C ATOM 3 C GLY A 230 11.678 -1.251 -4.927 1.00 15.00 C ATOM 4 O GLY A 230 10.539 -1.673 -4.713 1.00 15.00 O ATOM 0 HA2 GLY A 230 12.491 -1.193 -6.905 1.00 15.00 H new ATOM 0 HA3 GLY A 230 12.682 0.299 -6.006 1.00 15.00 H new ATOM 10 N PRO A 231 12.680 -1.437 -4.057 1.00 15.00 N ATOM 11 CA PRO A 231 12.478 -2.047 -2.748 1.00 15.00 C ATOM 12 C PRO A 231 11.878 -1.056 -1.756 1.00 15.00 C ATOM 13 O PRO A 231 12.479 -0.020 -1.461 1.00 15.00 O ATOM 14 CB PRO A 231 13.890 -2.452 -2.325 1.00 15.00 C ATOM 15 CG PRO A 231 14.793 -1.486 -3.020 1.00 15.00 C ATOM 16 CD PRO A 231 14.091 -1.067 -4.286 1.00 15.00 C ATOM 0 HA PRO A 231 11.781 -2.884 -2.779 1.00 15.00 H new ATOM 0 HB2 PRO A 231 14.009 -2.396 -1.243 1.00 15.00 H new ATOM 0 HB3 PRO A 231 14.110 -3.479 -2.617 1.00 15.00 H new ATOM 0 HG2 PRO A 231 14.996 -0.622 -2.387 1.00 15.00 H new ATOM 0 HG3 PRO A 231 15.754 -1.949 -3.246 1.00 15.00 H new ATOM 0 HD2 PRO A 231 14.198 0.003 -4.465 1.00 15.00 H new ATOM 0 HD3 PRO A 231 14.501 -1.579 -5.157 1.00 15.00 H new ATOM 24 N LEU A 232 10.694 -1.366 -1.251 1.00 15.00 N ATOM 25 CA LEU A 232 10.005 -0.456 -0.351 1.00 15.00 C ATOM 26 C LEU A 232 10.686 -0.416 1.004 1.00 15.00 C ATOM 27 O LEU A 232 11.420 -1.341 1.353 1.00 15.00 O ATOM 28 CB LEU A 232 8.512 -0.769 -0.166 1.00 15.00 C ATOM 29 CG LEU A 232 7.622 -0.443 -1.359 1.00 15.00 C ATOM 30 CD1 LEU A 232 7.805 0.986 -1.817 1.00 15.00 C ATOM 31 CD2 LEU A 232 7.867 -1.387 -2.512 1.00 15.00 C ATOM 0 H LEU A 232 10.194 -2.233 -1.447 1.00 15.00 H new ATOM 0 HA LEU A 232 10.064 0.521 -0.831 1.00 15.00 H new ATOM 0 HB2 LEU A 232 8.407 -1.829 0.065 1.00 15.00 H new ATOM 0 HB3 LEU A 232 8.147 -0.216 0.700 1.00 15.00 H new ATOM 0 HG LEU A 232 6.593 -0.569 -1.023 1.00 15.00 H new ATOM 0 HD11 LEU A 232 7.154 1.181 -2.669 1.00 15.00 H new ATOM 0 HD12 LEU A 232 7.550 1.664 -1.003 1.00 15.00 H new ATOM 0 HD13 LEU A 232 8.843 1.144 -2.110 1.00 15.00 H new ATOM 0 HD21 LEU A 232 7.214 -1.123 -3.344 1.00 15.00 H new ATOM 0 HD22 LEU A 232 8.907 -1.312 -2.829 1.00 15.00 H new ATOM 0 HD23 LEU A 232 7.657 -2.409 -2.196 1.00 15.00 H new ATOM 43 N PRO A 233 10.425 0.645 1.802 1.00 15.00 N ATOM 44 CA PRO A 233 11.076 0.859 3.113 1.00 15.00 C ATOM 45 C PRO A 233 10.830 -0.287 4.107 1.00 15.00 C ATOM 46 O PRO A 233 11.390 -0.291 5.205 1.00 15.00 O ATOM 47 CB PRO A 233 10.407 2.152 3.596 1.00 15.00 C ATOM 48 CG PRO A 233 10.088 2.858 2.332 1.00 15.00 C ATOM 49 CD PRO A 233 9.501 1.770 1.502 1.00 15.00 C ATOM 0 HA PRO A 233 12.162 0.909 3.034 1.00 15.00 H new ATOM 0 HB2 PRO A 233 9.510 1.948 4.181 1.00 15.00 H new ATOM 0 HB3 PRO A 233 11.073 2.739 4.228 1.00 15.00 H new ATOM 0 HG2 PRO A 233 9.384 3.675 2.489 1.00 15.00 H new ATOM 0 HG3 PRO A 233 10.977 3.288 1.870 1.00 15.00 H new ATOM 0 HD2 PRO A 233 8.473 1.545 1.786 1.00 15.00 H new ATOM 0 HD3 PRO A 233 9.490 2.022 0.442 1.00 15.00 H new ATOM 57 N ASP A 234 9.929 -1.199 3.734 1.00 15.00 N ATOM 58 CA ASP A 234 9.643 -2.429 4.493 1.00 15.00 C ATOM 59 C ASP A 234 8.663 -2.166 5.621 1.00 15.00 C ATOM 60 O ASP A 234 8.410 -3.033 6.454 1.00 15.00 O ATOM 61 CB ASP A 234 10.916 -3.086 5.055 1.00 15.00 C ATOM 62 CG ASP A 234 11.823 -3.659 3.983 1.00 15.00 C ATOM 63 OD1 ASP A 234 11.429 -4.644 3.324 1.00 15.00 O1- ATOM 64 OD2 ASP A 234 12.945 -3.134 3.806 1.00 15.00 O ATOM 0 H ASP A 234 9.368 -1.107 2.887 1.00 15.00 H new ATOM 0 HA ASP A 234 9.194 -3.124 3.783 1.00 15.00 H new ATOM 0 HB2 ASP A 234 11.471 -2.348 5.634 1.00 15.00 H new ATOM 0 HB3 ASP A 234 10.631 -3.882 5.743 1.00 15.00 H new ATOM 69 N GLY A 235 8.083 -0.980 5.624 1.00 15.00 N ATOM 70 CA GLY A 235 7.009 -0.701 6.550 1.00 15.00 C ATOM 71 C GLY A 235 5.674 -1.074 5.950 1.00 15.00 C ATOM 72 O GLY A 235 4.694 -1.265 6.661 1.00 15.00 O ATOM 0 H GLY A 235 8.334 -0.208 5.006 1.00 15.00 H new ATOM 0 HA2 GLY A 235 7.166 -1.257 7.474 1.00 15.00 H new ATOM 0 HA3 GLY A 235 7.013 0.357 6.810 1.00 15.00 H new ATOM 76 N TRP A 236 5.660 -1.215 4.631 1.00 15.00 N ATOM 77 CA TRP A 236 4.435 -1.459 3.883 1.00 15.00 C ATOM 78 C TRP A 236 4.591 -2.465 2.758 1.00 15.00 C ATOM 79 O TRP A 236 5.646 -2.583 2.133 1.00 15.00 O ATOM 80 CB TRP A 236 3.822 -0.157 3.355 1.00 15.00 C ATOM 81 CG TRP A 236 4.782 0.959 3.057 1.00 15.00 C ATOM 82 CD1 TRP A 236 6.105 0.888 2.724 1.00 15.00 C ATOM 83 CD2 TRP A 236 4.456 2.349 3.096 1.00 15.00 C ATOM 84 NE1 TRP A 236 6.617 2.151 2.591 1.00 15.00 N ATOM 85 CE2 TRP A 236 5.622 3.065 2.808 1.00 15.00 C ATOM 86 CE3 TRP A 236 3.280 3.050 3.358 1.00 15.00 C ATOM 87 CZ2 TRP A 236 5.651 4.458 2.780 1.00 15.00 C ATOM 88 CZ3 TRP A 236 3.304 4.430 3.324 1.00 15.00 C ATOM 89 CH2 TRP A 236 4.485 5.122 3.040 1.00 15.00 C ATOM 0 H TRP A 236 6.497 -1.163 4.050 1.00 15.00 H new ATOM 0 HA TRP A 236 3.749 -1.905 4.604 1.00 15.00 H new ATOM 0 HB2 TRP A 236 3.269 -0.384 2.444 1.00 15.00 H new ATOM 0 HB3 TRP A 236 3.098 0.201 4.087 1.00 15.00 H new ATOM 0 HD1 TRP A 236 6.663 -0.026 2.586 1.00 15.00 H new ATOM 0 HE1 TRP A 236 7.586 2.375 2.366 1.00 15.00 H new ATOM 0 HE3 TRP A 236 2.365 2.522 3.584 1.00 15.00 H new ATOM 0 HZ2 TRP A 236 6.563 4.994 2.561 1.00 15.00 H new ATOM 0 HZ3 TRP A 236 2.397 4.983 3.520 1.00 15.00 H new ATOM 0 HH2 TRP A 236 4.476 6.202 3.026 1.00 15.00 H new ATOM 100 N GLU A 237 3.483 -3.149 2.501 1.00 15.00 N ATOM 101 CA GLU A 237 3.395 -4.211 1.518 1.00 15.00 C ATOM 102 C GLU A 237 2.336 -3.846 0.473 1.00 15.00 C ATOM 103 O GLU A 237 1.237 -3.412 0.829 1.00 15.00 O ATOM 104 CB GLU A 237 3.024 -5.505 2.257 1.00 15.00 C ATOM 105 CG GLU A 237 2.622 -6.657 1.360 1.00 15.00 C ATOM 106 CD GLU A 237 3.752 -7.159 0.488 1.00 15.00 C ATOM 107 OE1 GLU A 237 4.493 -8.056 0.937 1.00 15.00 O1- ATOM 108 OE2 GLU A 237 3.896 -6.675 -0.652 1.00 15.00 O ATOM 0 H GLU A 237 2.602 -2.973 2.984 1.00 15.00 H new ATOM 0 HA GLU A 237 4.343 -4.350 0.999 1.00 15.00 H new ATOM 0 HB2 GLU A 237 3.874 -5.816 2.865 1.00 15.00 H new ATOM 0 HB3 GLU A 237 2.203 -5.293 2.942 1.00 15.00 H new ATOM 0 HG2 GLU A 237 2.256 -7.478 1.977 1.00 15.00 H new ATOM 0 HG3 GLU A 237 1.794 -6.342 0.725 1.00 15.00 H new ATOM 115 N GLN A 238 2.660 -4.021 -0.806 1.00 15.00 N ATOM 116 CA GLN A 238 1.746 -3.640 -1.878 1.00 15.00 C ATOM 117 C GLN A 238 0.814 -4.801 -2.257 1.00 15.00 C ATOM 118 O GLN A 238 1.274 -5.837 -2.744 1.00 15.00 O ATOM 119 CB GLN A 238 2.521 -3.135 -3.108 1.00 15.00 C ATOM 120 CG GLN A 238 1.681 -3.027 -4.367 1.00 15.00 C ATOM 121 CD GLN A 238 1.982 -4.135 -5.359 1.00 15.00 C ATOM 122 OE1 GLN A 238 1.109 -4.573 -6.103 1.00 15.00 O ATOM 123 NE2 GLN A 238 3.222 -4.600 -5.380 1.00 15.00 N ATOM 0 H GLN A 238 3.543 -4.422 -1.123 1.00 15.00 H new ATOM 0 HA GLN A 238 1.126 -2.823 -1.509 1.00 15.00 H new ATOM 0 HB2 GLN A 238 2.944 -2.156 -2.881 1.00 15.00 H new ATOM 0 HB3 GLN A 238 3.357 -3.807 -3.299 1.00 15.00 H new ATOM 0 HG2 GLN A 238 0.625 -3.059 -4.100 1.00 15.00 H new ATOM 0 HG3 GLN A 238 1.861 -2.061 -4.839 1.00 15.00 H new ATOM 0 HE21 GLN A 238 3.923 -4.213 -4.748 1.00 15.00 H new ATOM 0 HE22 GLN A 238 3.476 -5.345 -6.028 1.00 15.00 H new ATOM 132 N ALA A 239 -0.491 -4.637 -2.017 1.00 15.00 N ATOM 133 CA ALA A 239 -1.475 -5.626 -2.415 1.00 15.00 C ATOM 134 C ALA A 239 -2.204 -5.151 -3.666 1.00 15.00 C ATOM 135 O ALA A 239 -2.355 -3.946 -3.883 1.00 15.00 O ATOM 136 CB ALA A 239 -2.457 -5.877 -1.280 1.00 15.00 C ATOM 0 H ALA A 239 -0.883 -3.822 -1.546 1.00 15.00 H new ATOM 0 HA ALA A 239 -0.970 -6.565 -2.641 1.00 15.00 H new ATOM 0 HB1 ALA A 239 -3.190 -6.621 -1.591 1.00 15.00 H new ATOM 0 HB2 ALA A 239 -1.918 -6.243 -0.406 1.00 15.00 H new ATOM 0 HB3 ALA A 239 -2.968 -4.947 -1.028 1.00 15.00 H new ATOM 142 N MET A 240 -2.647 -6.086 -4.490 1.00 15.00 N ATOM 143 CA MET A 240 -3.296 -5.742 -5.748 1.00 15.00 C ATOM 144 C MET A 240 -4.794 -5.999 -5.679 1.00 15.00 C ATOM 145 O MET A 240 -5.224 -7.128 -5.422 1.00 15.00 O ATOM 146 CB MET A 240 -2.707 -6.560 -6.900 1.00 15.00 C ATOM 147 CG MET A 240 -1.222 -6.339 -7.124 1.00 15.00 C ATOM 148 SD MET A 240 -0.560 -7.351 -8.464 1.00 15.00 S ATOM 149 CE MET A 240 -1.513 -6.743 -9.856 1.00 15.00 C ATOM 0 H MET A 240 -2.570 -7.088 -4.313 1.00 15.00 H new ATOM 0 HA MET A 240 -3.122 -4.681 -5.925 1.00 15.00 H new ATOM 0 HB2 MET A 240 -2.880 -7.618 -6.705 1.00 15.00 H new ATOM 0 HB3 MET A 240 -3.242 -6.313 -7.817 1.00 15.00 H new ATOM 0 HG2 MET A 240 -1.045 -5.287 -7.348 1.00 15.00 H new ATOM 0 HG3 MET A 240 -0.683 -6.564 -6.204 1.00 15.00 H new ATOM 0 HE1 MET A 240 -1.018 -7.023 -10.786 1.00 15.00 H new ATOM 0 HE2 MET A 240 -2.512 -7.179 -9.831 1.00 15.00 H new ATOM 0 HE3 MET A 240 -1.590 -5.657 -9.798 1.00 15.00 H new ATOM 159 N THR A 241 -5.590 -4.963 -5.903 1.00 15.00 N ATOM 160 CA THR A 241 -7.021 -5.148 -6.059 1.00 15.00 C ATOM 161 C THR A 241 -7.331 -5.267 -7.551 1.00 15.00 C ATOM 162 O THR A 241 -6.778 -4.520 -8.373 1.00 15.00 O ATOM 163 CB THR A 241 -7.848 -4.013 -5.392 1.00 15.00 C ATOM 164 OG1 THR A 241 -9.226 -4.391 -5.313 1.00 15.00 O ATOM 165 CG2 THR A 241 -7.735 -2.695 -6.145 1.00 15.00 C ATOM 0 H THR A 241 -5.272 -3.997 -5.980 1.00 15.00 H new ATOM 0 HA THR A 241 -7.316 -6.062 -5.544 1.00 15.00 H new ATOM 0 HB THR A 241 -7.438 -3.865 -4.393 1.00 15.00 H new ATOM 0 HG1 THR A 241 -9.434 -4.680 -4.400 1.00 15.00 H new ATOM 0 HG21 THR A 241 -8.330 -1.935 -5.639 1.00 15.00 H new ATOM 0 HG22 THR A 241 -6.692 -2.380 -6.173 1.00 15.00 H new ATOM 0 HG23 THR A 241 -8.102 -2.825 -7.163 1.00 15.00 H new ATOM 173 N GLN A 242 -8.197 -6.211 -7.901 1.00 15.00 N ATOM 174 CA GLN A 242 -8.371 -6.614 -9.291 1.00 15.00 C ATOM 175 C GLN A 242 -9.098 -5.542 -10.099 1.00 15.00 C ATOM 176 O GLN A 242 -9.174 -5.620 -11.325 1.00 15.00 O ATOM 177 CB GLN A 242 -9.114 -7.949 -9.368 1.00 15.00 C ATOM 178 CG GLN A 242 -9.078 -8.602 -10.740 1.00 15.00 C ATOM 179 CD GLN A 242 -9.775 -9.948 -10.764 1.00 15.00 C ATOM 180 OE1 GLN A 242 -10.823 -10.093 -9.968 1.00 15.00 O flip ATOM 181 NE2 GLN A 242 -9.384 -10.846 -11.508 1.00 15.00 N flip ATOM 0 H GLN A 242 -8.790 -6.712 -7.240 1.00 15.00 H new ATOM 0 HA GLN A 242 -7.381 -6.739 -9.730 1.00 15.00 H new ATOM 0 HB2 GLN A 242 -8.682 -8.635 -8.640 1.00 15.00 H new ATOM 0 HB3 GLN A 242 -10.153 -7.791 -9.080 1.00 15.00 H new ATOM 0 HG2 GLN A 242 -9.550 -7.940 -11.466 1.00 15.00 H new ATOM 0 HG3 GLN A 242 -8.041 -8.728 -11.051 1.00 15.00 H new ATOM 0 HE21 GLN A 242 -8.572 -10.695 -12.107 1.00 15.00 H new ATOM 0 HE22 GLN A 242 -9.872 -11.742 -11.526 1.00 15.00 H new ATOM 190 N ASP A 243 -9.630 -4.539 -9.411 1.00 15.00 N ATOM 191 CA ASP A 243 -10.292 -3.426 -10.086 1.00 15.00 C ATOM 192 C ASP A 243 -9.259 -2.543 -10.797 1.00 15.00 C ATOM 193 O ASP A 243 -9.608 -1.619 -11.526 1.00 15.00 O ATOM 194 CB ASP A 243 -11.124 -2.606 -9.095 1.00 15.00 C ATOM 195 CG ASP A 243 -12.130 -1.702 -9.786 1.00 15.00 C ATOM 196 OD1 ASP A 243 -12.973 -2.218 -10.552 1.00 15.00 O1- ATOM 197 OD2 ASP A 243 -12.084 -0.474 -9.570 1.00 15.00 O ATOM 0 H ASP A 243 -9.617 -4.472 -8.393 1.00 15.00 H new ATOM 0 HA ASP A 243 -10.971 -3.832 -10.836 1.00 15.00 H new ATOM 0 HB2 ASP A 243 -11.651 -3.282 -8.422 1.00 15.00 H new ATOM 0 HB3 ASP A 243 -10.458 -2.000 -8.481 1.00 15.00 H new ATOM 202 N GLY A 244 -7.978 -2.838 -10.575 1.00 15.00 N ATOM 203 CA GLY A 244 -6.927 -2.219 -11.370 1.00 15.00 C ATOM 204 C GLY A 244 -6.070 -1.189 -10.643 1.00 15.00 C ATOM 205 O GLY A 244 -5.583 -0.249 -11.273 1.00 15.00 O ATOM 0 H GLY A 244 -7.650 -3.491 -9.863 1.00 15.00 H new ATOM 0 HA2 GLY A 244 -6.274 -3.004 -11.751 1.00 15.00 H new ATOM 0 HA3 GLY A 244 -7.385 -1.739 -12.234 1.00 15.00 H new ATOM 209 N GLU A 245 -5.853 -1.362 -9.339 1.00 15.00 N ATOM 210 CA GLU A 245 -4.964 -0.469 -8.586 1.00 15.00 C ATOM 211 C GLU A 245 -4.272 -1.231 -7.459 1.00 15.00 C ATOM 212 O GLU A 245 -4.822 -2.190 -6.915 1.00 15.00 O ATOM 213 CB GLU A 245 -5.719 0.743 -8.013 1.00 15.00 C ATOM 214 CG GLU A 245 -6.117 1.773 -9.060 1.00 15.00 C ATOM 215 CD GLU A 245 -6.565 3.091 -8.467 1.00 15.00 C ATOM 216 OE1 GLU A 245 -7.749 3.209 -8.083 1.00 15.00 O1- ATOM 217 OE2 GLU A 245 -5.737 4.027 -8.405 1.00 15.00 O ATOM 0 H GLU A 245 -6.276 -2.106 -8.783 1.00 15.00 H new ATOM 0 HA GLU A 245 -4.214 -0.096 -9.283 1.00 15.00 H new ATOM 0 HB2 GLU A 245 -6.616 0.392 -7.503 1.00 15.00 H new ATOM 0 HB3 GLU A 245 -5.094 1.226 -7.262 1.00 15.00 H new ATOM 0 HG2 GLU A 245 -5.271 1.951 -9.724 1.00 15.00 H new ATOM 0 HG3 GLU A 245 -6.922 1.366 -9.672 1.00 15.00 H new ATOM 224 N ILE A 246 -3.066 -0.801 -7.113 1.00 15.00 N ATOM 225 CA ILE A 246 -2.302 -1.435 -6.044 1.00 15.00 C ATOM 226 C ILE A 246 -2.111 -0.453 -4.894 1.00 15.00 C ATOM 227 O ILE A 246 -2.069 0.756 -5.112 1.00 15.00 O ATOM 228 CB ILE A 246 -0.928 -1.936 -6.546 1.00 15.00 C ATOM 229 CG1 ILE A 246 -0.001 -0.760 -6.886 1.00 15.00 C ATOM 230 CG2 ILE A 246 -1.111 -2.845 -7.756 1.00 15.00 C ATOM 231 CD1 ILE A 246 1.304 -1.176 -7.535 1.00 15.00 C ATOM 0 H ILE A 246 -2.594 -0.014 -7.558 1.00 15.00 H new ATOM 0 HA ILE A 246 -2.865 -2.301 -5.696 1.00 15.00 H new ATOM 0 HB ILE A 246 -0.459 -2.508 -5.746 1.00 15.00 H new ATOM 0 HG12 ILE A 246 -0.526 -0.077 -7.554 1.00 15.00 H new ATOM 0 HG13 ILE A 246 0.219 -0.207 -5.973 1.00 15.00 H new ATOM 0 HG21 ILE A 246 -0.137 -3.192 -8.101 1.00 15.00 H new ATOM 0 HG22 ILE A 246 -1.724 -3.702 -7.478 1.00 15.00 H new ATOM 0 HG23 ILE A 246 -1.603 -2.292 -8.556 1.00 15.00 H new ATOM 0 HD11 ILE A 246 1.904 -0.291 -7.745 1.00 15.00 H new ATOM 0 HD12 ILE A 246 1.852 -1.834 -6.861 1.00 15.00 H new ATOM 0 HD13 ILE A 246 1.096 -1.702 -8.466 1.00 15.00 H new ATOM 243 N TYR A 247 -2.014 -0.964 -3.674 1.00 15.00 N ATOM 244 CA TYR A 247 -1.950 -0.096 -2.503 1.00 15.00 C ATOM 245 C TYR A 247 -1.004 -0.661 -1.431 1.00 15.00 C ATOM 246 O TYR A 247 -0.949 -1.875 -1.222 1.00 15.00 O ATOM 247 CB TYR A 247 -3.361 0.102 -1.922 1.00 15.00 C ATOM 248 CG TYR A 247 -4.072 -1.184 -1.540 1.00 15.00 C ATOM 249 CD1 TYR A 247 -4.596 -2.028 -2.515 1.00 15.00 C ATOM 250 CD2 TYR A 247 -4.213 -1.556 -0.208 1.00 15.00 C ATOM 251 CE1 TYR A 247 -5.239 -3.201 -2.174 1.00 15.00 C ATOM 252 CE2 TYR A 247 -4.854 -2.733 0.141 1.00 15.00 C ATOM 253 CZ TYR A 247 -5.365 -3.551 -0.847 1.00 15.00 C ATOM 254 OH TYR A 247 -5.996 -4.724 -0.507 1.00 15.00 O ATOM 0 H TYR A 247 -1.978 -1.963 -3.469 1.00 15.00 H new ATOM 0 HA TYR A 247 -1.551 0.868 -2.818 1.00 15.00 H new ATOM 0 HB2 TYR A 247 -3.291 0.739 -1.040 1.00 15.00 H new ATOM 0 HB3 TYR A 247 -3.969 0.635 -2.653 1.00 15.00 H new ATOM 0 HD1 TYR A 247 -4.498 -1.760 -3.557 1.00 15.00 H new ATOM 0 HD2 TYR A 247 -3.816 -0.917 0.567 1.00 15.00 H new ATOM 0 HE1 TYR A 247 -5.642 -3.842 -2.944 1.00 15.00 H new ATOM 0 HE2 TYR A 247 -4.954 -3.009 1.180 1.00 15.00 H new ATOM 0 HH TYR A 247 -5.374 -5.300 -0.015 1.00 15.00 H new ATOM 264 N TYR A 248 -0.282 0.227 -0.742 1.00 15.00 N ATOM 265 CA TYR A 248 0.633 -0.158 0.323 1.00 15.00 C ATOM 266 C TYR A 248 -0.021 -0.023 1.683 1.00 15.00 C ATOM 267 O TYR A 248 -0.403 1.077 2.091 1.00 15.00 O ATOM 268 CB TYR A 248 1.898 0.708 0.297 1.00 15.00 C ATOM 269 CG TYR A 248 2.834 0.376 -0.836 1.00 15.00 C ATOM 270 CD1 TYR A 248 3.772 -0.636 -0.704 1.00 15.00 C ATOM 271 CD2 TYR A 248 2.771 1.060 -2.040 1.00 15.00 C ATOM 272 CE1 TYR A 248 4.616 -0.957 -1.744 1.00 15.00 C ATOM 273 CE2 TYR A 248 3.610 0.738 -3.084 1.00 15.00 C ATOM 274 CZ TYR A 248 4.525 -0.269 -2.936 1.00 15.00 C ATOM 275 OH TYR A 248 5.352 -0.594 -3.984 1.00 15.00 O ATOM 0 H TYR A 248 -0.319 1.232 -0.911 1.00 15.00 H new ATOM 0 HA TYR A 248 0.900 -1.201 0.154 1.00 15.00 H new ATOM 0 HB2 TYR A 248 1.609 1.756 0.223 1.00 15.00 H new ATOM 0 HB3 TYR A 248 2.429 0.590 1.242 1.00 15.00 H new ATOM 0 HD1 TYR A 248 3.842 -1.180 0.226 1.00 15.00 H new ATOM 0 HD2 TYR A 248 2.053 1.858 -2.161 1.00 15.00 H new ATOM 0 HE1 TYR A 248 5.346 -1.744 -1.627 1.00 15.00 H new ATOM 0 HE2 TYR A 248 3.546 1.279 -4.017 1.00 15.00 H new ATOM 0 HH TYR A 248 5.578 -1.547 -3.939 1.00 15.00 H new ATOM 285 N ILE A 249 -0.160 -1.141 2.370 1.00 15.00 N ATOM 286 CA ILE A 249 -0.592 -1.134 3.752 1.00 15.00 C ATOM 287 C ILE A 249 0.634 -1.072 4.660 1.00 15.00 C ATOM 288 O ILE A 249 1.440 -2.004 4.702 1.00 15.00 O ATOM 289 CB ILE A 249 -1.457 -2.371 4.089 1.00 15.00 C ATOM 290 CG1 ILE A 249 -0.795 -3.656 3.573 1.00 15.00 C ATOM 291 CG2 ILE A 249 -2.854 -2.211 3.503 1.00 15.00 C ATOM 292 CD1 ILE A 249 -1.567 -4.916 3.904 1.00 15.00 C ATOM 0 H ILE A 249 0.022 -2.070 1.990 1.00 15.00 H new ATOM 0 HA ILE A 249 -1.216 -0.255 3.915 1.00 15.00 H new ATOM 0 HB ILE A 249 -1.542 -2.449 5.173 1.00 15.00 H new ATOM 0 HG12 ILE A 249 -0.680 -3.585 2.491 1.00 15.00 H new ATOM 0 HG13 ILE A 249 0.207 -3.733 3.996 1.00 15.00 H new ATOM 0 HG21 ILE A 249 -3.453 -3.088 3.747 1.00 15.00 H new ATOM 0 HG22 ILE A 249 -3.325 -1.322 3.922 1.00 15.00 H new ATOM 0 HG23 ILE A 249 -2.785 -2.109 2.420 1.00 15.00 H new ATOM 0 HD11 ILE A 249 -1.037 -5.782 3.507 1.00 15.00 H new ATOM 0 HD12 ILE A 249 -1.660 -5.012 4.986 1.00 15.00 H new ATOM 0 HD13 ILE A 249 -2.560 -4.862 3.458 1.00 15.00 H new ATOM 304 N ASN A 250 0.779 0.034 5.373 1.00 15.00 N ATOM 305 CA ASN A 250 1.956 0.258 6.196 1.00 15.00 C ATOM 306 C ASN A 250 1.701 -0.303 7.603 1.00 15.00 C ATOM 307 O ASN A 250 0.880 0.251 8.337 1.00 15.00 O ATOM 308 CB ASN A 250 2.270 1.761 6.281 1.00 15.00 C ATOM 309 CG ASN A 250 3.562 2.071 7.023 1.00 15.00 C ATOM 310 OD1 ASN A 250 3.994 1.326 7.901 1.00 15.00 O ATOM 311 ND2 ASN A 250 4.181 3.191 6.684 1.00 15.00 N ATOM 0 H ASN A 250 0.095 0.791 5.398 1.00 15.00 H new ATOM 0 HA ASN A 250 2.810 -0.249 5.748 1.00 15.00 H new ATOM 0 HB2 ASN A 250 2.333 2.168 5.272 1.00 15.00 H new ATOM 0 HB3 ASN A 250 1.444 2.269 6.779 1.00 15.00 H new ATOM 0 HD21 ASN A 250 5.045 3.459 7.156 1.00 15.00 H new ATOM 0 HD22 ASN A 250 3.794 3.786 5.951 1.00 15.00 H new ATOM 318 N HIS A 251 2.387 -1.397 7.980 1.00 15.00 N ATOM 319 CA HIS A 251 2.116 -2.082 9.231 1.00 15.00 C ATOM 320 C HIS A 251 2.818 -1.401 10.399 1.00 15.00 C ATOM 321 O HIS A 251 2.466 -1.619 11.558 1.00 15.00 O ATOM 322 CB HIS A 251 2.557 -3.549 9.133 1.00 15.00 C ATOM 323 CG HIS A 251 1.669 -4.395 8.266 1.00 15.00 C ATOM 324 ND1 HIS A 251 0.466 -4.952 8.529 1.00 15.00 N flip ATOM 325 CD2 HIS A 251 1.987 -4.779 6.971 1.00 15.00 C flip ATOM 326 CE1 HIS A 251 0.084 -5.649 7.413 1.00 15.00 C flip ATOM 327 NE2 HIS A 251 1.014 -5.530 6.490 1.00 15.00 N flip ATOM 0 H HIS A 251 3.133 -1.817 7.426 1.00 15.00 H new ATOM 0 HA HIS A 251 1.042 -2.040 9.413 1.00 15.00 H new ATOM 0 HB2 HIS A 251 3.574 -3.587 8.741 1.00 15.00 H new ATOM 0 HB3 HIS A 251 2.585 -3.977 10.135 1.00 15.00 H new ATOM 0 HD2 HIS A 251 2.888 -4.507 6.441 1.00 15.00 H new ATOM 0 HE1 HIS A 251 -0.834 -6.207 7.308 1.00 15.00 H new ATOM 0 HE2 HIS A 251 0.988 -5.948 5.560 1.00 15.00 H new ATOM 336 N LYS A 252 3.826 -0.594 10.094 1.00 15.00 N ATOM 337 CA LYS A 252 4.578 0.096 11.136 1.00 15.00 C ATOM 338 C LYS A 252 3.972 1.458 11.484 1.00 15.00 C ATOM 339 O LYS A 252 4.147 1.950 12.598 1.00 15.00 O ATOM 340 CB LYS A 252 6.045 0.280 10.731 1.00 15.00 C ATOM 341 CG LYS A 252 6.831 -1.017 10.593 1.00 15.00 C ATOM 342 CD LYS A 252 6.730 -1.873 11.847 1.00 15.00 C ATOM 343 CE LYS A 252 7.826 -2.929 11.902 1.00 15.00 C ATOM 344 NZ LYS A 252 7.962 -3.672 10.620 1.00 15.00 N1+ ATOM 0 H LYS A 252 4.140 -0.402 9.143 1.00 15.00 H new ATOM 0 HA LYS A 252 4.524 -0.537 12.022 1.00 15.00 H new ATOM 0 HB2 LYS A 252 6.082 0.815 9.782 1.00 15.00 H new ATOM 0 HB3 LYS A 252 6.537 0.911 11.472 1.00 15.00 H new ATOM 0 HG2 LYS A 252 6.457 -1.580 9.737 1.00 15.00 H new ATOM 0 HG3 LYS A 252 7.878 -0.789 10.392 1.00 15.00 H new ATOM 0 HD2 LYS A 252 6.796 -1.235 12.728 1.00 15.00 H new ATOM 0 HD3 LYS A 252 5.755 -2.359 11.877 1.00 15.00 H new ATOM 0 HE2 LYS A 252 8.775 -2.451 12.145 1.00 15.00 H new ATOM 0 HE3 LYS A 252 7.609 -3.633 12.706 1.00 15.00 H new ATOM 0 HZ1 LYS A 252 8.554 -4.514 10.768 1.00 15.00 H new ATOM 0 HZ2 LYS A 252 7.021 -3.965 10.287 1.00 15.00 H new ATOM 0 HZ3 LYS A 252 8.406 -3.057 9.908 1.00 15.00 H new ATOM 358 N ASN A 253 3.288 2.084 10.532 1.00 15.00 N ATOM 359 CA ASN A 253 2.727 3.411 10.758 1.00 15.00 C ATOM 360 C ASN A 253 1.205 3.403 10.685 1.00 15.00 C ATOM 361 O ASN A 253 0.567 4.407 11.002 1.00 15.00 O ATOM 362 CB ASN A 253 3.288 4.418 9.745 1.00 15.00 C ATOM 363 CG ASN A 253 4.770 4.705 9.939 1.00 15.00 C ATOM 364 OD1 ASN A 253 5.493 4.962 8.975 1.00 15.00 O ATOM 365 ND2 ASN A 253 5.232 4.673 11.182 1.00 15.00 N ATOM 0 H ASN A 253 3.110 1.698 9.605 1.00 15.00 H new ATOM 0 HA ASN A 253 3.017 3.713 11.764 1.00 15.00 H new ATOM 0 HB2 ASN A 253 3.128 4.036 8.737 1.00 15.00 H new ATOM 0 HB3 ASN A 253 2.731 5.351 9.824 1.00 15.00 H new ATOM 0 HD21 ASN A 253 6.217 4.865 11.365 1.00 15.00 H new ATOM 0 HD22 ASN A 253 4.602 4.456 11.955 1.00 15.00 H new ATOM 372 N LYS A 254 0.626 2.273 10.269 1.00 15.00 N ATOM 373 CA LYS A 254 -0.828 2.154 10.138 1.00 15.00 C ATOM 374 C LYS A 254 -1.341 3.198 9.131 1.00 15.00 C ATOM 375 O LYS A 254 -2.299 3.934 9.379 1.00 15.00 O ATOM 376 CB LYS A 254 -1.478 2.297 11.529 1.00 15.00 C ATOM 377 CG LYS A 254 -2.994 2.173 11.556 1.00 15.00 C ATOM 378 CD LYS A 254 -3.507 2.097 12.985 1.00 15.00 C ATOM 379 CE LYS A 254 -4.999 2.378 13.073 1.00 15.00 C ATOM 380 NZ LYS A 254 -5.328 3.764 12.649 1.00 15.00 N1+ ATOM 0 H LYS A 254 1.141 1.429 10.018 1.00 15.00 H new ATOM 0 HA LYS A 254 -1.102 1.173 9.750 1.00 15.00 H new ATOM 0 HB2 LYS A 254 -1.056 1.538 12.188 1.00 15.00 H new ATOM 0 HB3 LYS A 254 -1.202 3.267 11.942 1.00 15.00 H new ATOM 0 HG2 LYS A 254 -3.442 3.028 11.050 1.00 15.00 H new ATOM 0 HG3 LYS A 254 -3.300 1.282 11.008 1.00 15.00 H new ATOM 0 HD2 LYS A 254 -3.300 1.107 13.392 1.00 15.00 H new ATOM 0 HD3 LYS A 254 -2.966 2.814 13.602 1.00 15.00 H new ATOM 0 HE2 LYS A 254 -5.540 1.669 12.446 1.00 15.00 H new ATOM 0 HE3 LYS A 254 -5.338 2.221 14.097 1.00 15.00 H new ATOM 0 HZ1 LYS A 254 -6.243 4.044 13.057 1.00 15.00 H new ATOM 0 HZ2 LYS A 254 -4.587 4.414 12.982 1.00 15.00 H new ATOM 0 HZ3 LYS A 254 -5.384 3.805 11.611 1.00 15.00 H new ATOM 394 N THR A 255 -0.691 3.221 7.971 1.00 15.00 N ATOM 395 CA THR A 255 -0.977 4.207 6.930 1.00 15.00 C ATOM 396 C THR A 255 -1.182 3.509 5.580 1.00 15.00 C ATOM 397 O THR A 255 -0.577 2.471 5.334 1.00 15.00 O ATOM 398 CB THR A 255 0.201 5.204 6.803 1.00 15.00 C ATOM 399 OG1 THR A 255 0.522 5.758 8.085 1.00 15.00 O ATOM 400 CG2 THR A 255 -0.115 6.335 5.831 1.00 15.00 C ATOM 0 H THR A 255 0.046 2.560 7.725 1.00 15.00 H new ATOM 0 HA THR A 255 -1.885 4.743 7.206 1.00 15.00 H new ATOM 0 HB THR A 255 1.054 4.648 6.414 1.00 15.00 H new ATOM 0 HG1 THR A 255 1.269 6.385 7.992 1.00 15.00 H new ATOM 0 HG21 THR A 255 0.737 7.012 5.771 1.00 15.00 H new ATOM 0 HG22 THR A 255 -0.319 5.920 4.844 1.00 15.00 H new ATOM 0 HG23 THR A 255 -0.989 6.883 6.182 1.00 15.00 H new ATOM 408 N THR A 256 -2.035 4.052 4.716 1.00 15.00 N ATOM 409 CA THR A 256 -2.176 3.514 3.370 1.00 15.00 C ATOM 410 C THR A 256 -1.707 4.531 2.324 1.00 15.00 C ATOM 411 O THR A 256 -2.049 5.714 2.397 1.00 15.00 O ATOM 412 CB THR A 256 -3.634 3.115 3.067 1.00 15.00 C ATOM 413 OG1 THR A 256 -4.241 2.532 4.227 1.00 15.00 O ATOM 414 CG2 THR A 256 -3.684 2.114 1.920 1.00 15.00 C ATOM 0 H THR A 256 -2.631 4.854 4.921 1.00 15.00 H new ATOM 0 HA THR A 256 -1.551 2.623 3.318 1.00 15.00 H new ATOM 0 HB THR A 256 -4.181 4.015 2.784 1.00 15.00 H new ATOM 0 HG1 THR A 256 -5.102 2.133 3.980 1.00 15.00 H new ATOM 0 HG21 THR A 256 -4.720 1.843 1.719 1.00 15.00 H new ATOM 0 HG22 THR A 256 -3.246 2.561 1.028 1.00 15.00 H new ATOM 0 HG23 THR A 256 -3.121 1.221 2.192 1.00 15.00 H new ATOM 422 N SER A 257 -0.914 4.067 1.366 1.00 15.00 N ATOM 423 CA SER A 257 -0.433 4.907 0.274 1.00 15.00 C ATOM 424 C SER A 257 -0.372 4.078 -1.004 1.00 15.00 C ATOM 425 O SER A 257 0.125 2.965 -0.982 1.00 15.00 O ATOM 426 CB SER A 257 0.953 5.467 0.611 1.00 15.00 C ATOM 427 OG SER A 257 1.421 6.340 -0.407 1.00 15.00 O ATOM 0 H SER A 257 -0.587 3.102 1.323 1.00 15.00 H new ATOM 0 HA SER A 257 -1.116 5.744 0.130 1.00 15.00 H new ATOM 0 HB2 SER A 257 0.910 6.002 1.560 1.00 15.00 H new ATOM 0 HB3 SER A 257 1.658 4.645 0.740 1.00 15.00 H new ATOM 0 HG SER A 257 2.306 6.682 -0.163 1.00 15.00 H new ATOM 433 N TRP A 258 -0.843 4.637 -2.114 1.00 15.00 N ATOM 434 CA TRP A 258 -0.995 3.879 -3.362 1.00 15.00 C ATOM 435 C TRP A 258 0.323 3.297 -3.885 1.00 15.00 C ATOM 436 O TRP A 258 0.512 2.082 -3.917 1.00 15.00 O ATOM 437 CB TRP A 258 -1.582 4.771 -4.460 1.00 15.00 C ATOM 438 CG TRP A 258 -3.035 5.092 -4.306 1.00 15.00 C ATOM 439 CD1 TRP A 258 -3.575 6.308 -4.012 1.00 15.00 C ATOM 440 CD2 TRP A 258 -4.136 4.190 -4.465 1.00 15.00 C ATOM 441 NE1 TRP A 258 -4.945 6.221 -3.985 1.00 15.00 N ATOM 442 CE2 TRP A 258 -5.314 4.931 -4.259 1.00 15.00 C ATOM 443 CE3 TRP A 258 -4.241 2.830 -4.760 1.00 15.00 C ATOM 444 CZ2 TRP A 258 -6.577 4.353 -4.347 1.00 15.00 C ATOM 445 CZ3 TRP A 258 -5.495 2.261 -4.844 1.00 15.00 C ATOM 446 CH2 TRP A 258 -6.648 3.022 -4.639 1.00 15.00 C ATOM 0 H TRP A 258 -1.128 5.614 -2.180 1.00 15.00 H new ATOM 0 HA TRP A 258 -1.663 3.051 -3.123 1.00 15.00 H new ATOM 0 HB2 TRP A 258 -1.020 5.705 -4.487 1.00 15.00 H new ATOM 0 HB3 TRP A 258 -1.434 4.281 -5.423 1.00 15.00 H new ATOM 0 HD1 TRP A 258 -3.008 7.209 -3.827 1.00 15.00 H new ATOM 0 HE1 TRP A 258 -5.584 6.992 -3.792 1.00 15.00 H new ATOM 0 HE3 TRP A 258 -3.355 2.233 -4.920 1.00 15.00 H new ATOM 0 HZ2 TRP A 258 -7.471 4.938 -4.189 1.00 15.00 H new ATOM 0 HZ3 TRP A 258 -5.587 1.209 -5.072 1.00 15.00 H new ATOM 0 HH2 TRP A 258 -7.615 2.547 -4.713 1.00 15.00 H new ATOM 457 N LEU A 259 1.226 4.176 -4.284 1.00 15.00 N ATOM 458 CA LEU A 259 2.372 3.794 -5.098 1.00 15.00 C ATOM 459 C LEU A 259 3.706 3.994 -4.400 1.00 15.00 C ATOM 460 O LEU A 259 3.809 4.740 -3.426 1.00 15.00 O ATOM 461 CB LEU A 259 2.342 4.496 -6.452 1.00 15.00 C ATOM 462 CG LEU A 259 1.428 3.818 -7.473 1.00 15.00 C ATOM 463 CD1 LEU A 259 1.536 4.499 -8.827 1.00 15.00 C ATOM 464 CD2 LEU A 259 1.771 2.333 -7.579 1.00 15.00 C ATOM 0 H LEU A 259 1.188 5.169 -4.056 1.00 15.00 H new ATOM 0 HA LEU A 259 2.282 2.720 -5.262 1.00 15.00 H new ATOM 0 HB2 LEU A 259 2.014 5.526 -6.311 1.00 15.00 H new ATOM 0 HB3 LEU A 259 3.355 4.536 -6.854 1.00 15.00 H new ATOM 0 HG LEU A 259 0.396 3.911 -7.135 1.00 15.00 H new ATOM 0 HD11 LEU A 259 0.878 4.001 -9.538 1.00 15.00 H new ATOM 0 HD12 LEU A 259 1.243 5.545 -8.733 1.00 15.00 H new ATOM 0 HD13 LEU A 259 2.565 4.441 -9.183 1.00 15.00 H new ATOM 0 HD21 LEU A 259 1.114 1.859 -8.309 1.00 15.00 H new ATOM 0 HD22 LEU A 259 2.808 2.221 -7.897 1.00 15.00 H new ATOM 0 HD23 LEU A 259 1.636 1.858 -6.607 1.00 15.00 H new ATOM 476 N ASP A 260 4.719 3.307 -4.933 1.00 15.00 N ATOM 477 CA ASP A 260 6.031 3.169 -4.304 1.00 15.00 C ATOM 478 C ASP A 260 6.684 4.529 -4.077 1.00 15.00 C ATOM 479 O ASP A 260 7.043 5.246 -5.015 1.00 15.00 O ATOM 480 CB ASP A 260 6.915 2.291 -5.211 1.00 15.00 C ATOM 481 CG ASP A 260 8.394 2.253 -4.835 1.00 15.00 C ATOM 482 OD1 ASP A 260 8.791 2.868 -3.831 1.00 15.00 O1- ATOM 483 OD2 ASP A 260 9.162 1.590 -5.561 1.00 15.00 O ATOM 0 H ASP A 260 4.648 2.824 -5.828 1.00 15.00 H new ATOM 0 HA ASP A 260 5.914 2.701 -3.326 1.00 15.00 H new ATOM 0 HB2 ASP A 260 6.526 1.273 -5.195 1.00 15.00 H new ATOM 0 HB3 ASP A 260 6.826 2.650 -6.236 1.00 15.00 H new ATOM 488 N PRO A 261 6.793 4.892 -2.791 1.00 15.00 N ATOM 489 CA PRO A 261 7.355 6.163 -2.339 1.00 15.00 C ATOM 490 C PRO A 261 8.881 6.170 -2.315 1.00 15.00 C ATOM 491 O PRO A 261 9.505 7.219 -2.159 1.00 15.00 O ATOM 492 CB PRO A 261 6.799 6.269 -0.927 1.00 15.00 C ATOM 493 CG PRO A 261 6.769 4.864 -0.451 1.00 15.00 C ATOM 494 CD PRO A 261 6.373 4.053 -1.649 1.00 15.00 C ATOM 0 HA PRO A 261 7.095 6.990 -2.999 1.00 15.00 H new ATOM 0 HB2 PRO A 261 7.431 6.892 -0.294 1.00 15.00 H new ATOM 0 HB3 PRO A 261 5.804 6.714 -0.921 1.00 15.00 H new ATOM 0 HG2 PRO A 261 7.743 4.556 -0.071 1.00 15.00 H new ATOM 0 HG3 PRO A 261 6.055 4.739 0.363 1.00 15.00 H new ATOM 0 HD2 PRO A 261 6.871 3.083 -1.659 1.00 15.00 H new ATOM 0 HD3 PRO A 261 5.300 3.860 -1.666 1.00 15.00 H new ATOM 502 N ARG A 262 9.470 4.995 -2.453 1.00 15.00 N ATOM 503 CA ARG A 262 10.908 4.833 -2.325 1.00 15.00 C ATOM 504 C ARG A 262 11.605 5.262 -3.618 1.00 15.00 C ATOM 505 O ARG A 262 12.829 5.372 -3.681 1.00 15.00 O ATOM 506 CB ARG A 262 11.244 3.383 -1.931 1.00 15.00 C ATOM 507 CG ARG A 262 12.733 3.070 -1.910 1.00 15.00 C ATOM 508 CD ARG A 262 13.450 3.874 -0.840 1.00 15.00 C ATOM 509 NE ARG A 262 14.905 3.717 -0.899 1.00 15.00 N ATOM 510 CZ ARG A 262 15.718 3.985 0.123 1.00 15.00 C ATOM 511 NH1 ARG A 262 15.208 4.357 1.293 1.00 15.00 N1+ ATOM 512 NH2 ARG A 262 17.036 3.870 -0.018 1.00 15.00 N ATOM 0 H ARG A 262 8.968 4.130 -2.656 1.00 15.00 H new ATOM 0 HA ARG A 262 11.279 5.479 -1.529 1.00 15.00 H new ATOM 0 HB2 ARG A 262 10.828 3.181 -0.944 1.00 15.00 H new ATOM 0 HB3 ARG A 262 10.752 2.706 -2.629 1.00 15.00 H new ATOM 0 HG2 ARG A 262 12.881 2.005 -1.728 1.00 15.00 H new ATOM 0 HG3 ARG A 262 13.167 3.290 -2.885 1.00 15.00 H new ATOM 0 HD2 ARG A 262 13.197 4.928 -0.952 1.00 15.00 H new ATOM 0 HD3 ARG A 262 13.094 3.564 0.142 1.00 15.00 H new ATOM 0 HE ARG A 262 15.319 3.384 -1.770 1.00 15.00 H new ATOM 0 HH11 ARG A 262 14.197 4.437 1.407 1.00 15.00 H new ATOM 0 HH12 ARG A 262 15.827 4.563 2.077 1.00 15.00 H new ATOM 0 HH21 ARG A 262 17.430 3.575 -0.912 1.00 15.00 H new ATOM 0 HH22 ARG A 262 17.653 4.076 0.768 1.00 15.00 H new ATOM 526 N LEU A 263 10.813 5.498 -4.652 1.00 15.00 N ATOM 527 CA LEU A 263 11.333 6.040 -5.902 1.00 15.00 C ATOM 528 C LEU A 263 11.761 7.501 -5.727 1.00 15.00 C ATOM 529 O LEU A 263 12.549 8.027 -6.515 1.00 15.00 O ATOM 530 CB LEU A 263 10.274 5.947 -7.006 1.00 15.00 C ATOM 531 CG LEU A 263 9.718 4.545 -7.273 1.00 15.00 C ATOM 532 CD1 LEU A 263 8.583 4.605 -8.284 1.00 15.00 C ATOM 533 CD2 LEU A 263 10.816 3.614 -7.761 1.00 15.00 C ATOM 0 H LEU A 263 9.808 5.324 -4.653 1.00 15.00 H new ATOM 0 HA LEU A 263 12.204 5.449 -6.187 1.00 15.00 H new ATOM 0 HB2 LEU A 263 9.444 6.604 -6.745 1.00 15.00 H new ATOM 0 HB3 LEU A 263 10.705 6.330 -7.931 1.00 15.00 H new ATOM 0 HG LEU A 263 9.326 4.150 -6.336 1.00 15.00 H new ATOM 0 HD11 LEU A 263 8.200 3.600 -8.461 1.00 15.00 H new ATOM 0 HD12 LEU A 263 7.783 5.235 -7.896 1.00 15.00 H new ATOM 0 HD13 LEU A 263 8.952 5.023 -9.221 1.00 15.00 H new ATOM 0 HD21 LEU A 263 10.399 2.624 -7.944 1.00 15.00 H new ATOM 0 HD22 LEU A 263 11.241 4.006 -8.685 1.00 15.00 H new ATOM 0 HD23 LEU A 263 11.597 3.544 -7.004 1.00 15.00 H new ATOM 545 N ASP A 264 11.214 8.156 -4.704 1.00 15.00 N ATOM 546 CA ASP A 264 11.456 9.589 -4.472 1.00 15.00 C ATOM 547 C ASP A 264 12.891 9.957 -4.049 1.00 15.00 C ATOM 548 O ASP A 264 13.467 10.881 -4.625 1.00 15.00 O ATOM 549 CB ASP A 264 10.473 10.148 -3.440 1.00 15.00 C ATOM 550 CG ASP A 264 9.201 10.679 -4.066 1.00 15.00 C ATOM 551 OD1 ASP A 264 8.460 9.890 -4.690 1.00 15.00 O ATOM 552 OD2 ASP A 264 8.928 11.888 -3.923 1.00 15.00 O1- ATOM 0 H ASP A 264 10.598 7.720 -4.018 1.00 15.00 H new ATOM 0 HA ASP A 264 11.302 10.046 -5.450 1.00 15.00 H new ATOM 0 HB2 ASP A 264 10.221 9.365 -2.725 1.00 15.00 H new ATOM 0 HB3 ASP A 264 10.958 10.948 -2.880 1.00 15.00 H new ATOM 557 N PRO A 265 13.477 9.288 -3.030 1.00 15.00 N ATOM 558 CA PRO A 265 14.814 9.628 -2.515 1.00 15.00 C ATOM 559 C PRO A 265 15.890 9.620 -3.595 1.00 15.00 C ATOM 560 O PRO A 265 16.239 8.527 -4.085 1.00 15.00 O ATOM 561 CB PRO A 265 15.103 8.544 -1.468 1.00 15.00 C ATOM 562 CG PRO A 265 14.094 7.478 -1.715 1.00 15.00 C ATOM 563 CD PRO A 265 12.895 8.171 -2.286 1.00 15.00 C ATOM 564 OXT PRO A 265 16.401 10.710 -3.927 1.00 15.00 O ATOM 0 HA PRO A 265 14.829 10.640 -2.111 1.00 15.00 H new ATOM 0 HB2 PRO A 265 16.117 8.157 -1.572 1.00 15.00 H new ATOM 0 HB3 PRO A 265 15.016 8.941 -0.457 1.00 15.00 H new ATOM 0 HG2 PRO A 265 14.479 6.729 -2.407 1.00 15.00 H new ATOM 0 HG3 PRO A 265 13.841 6.958 -0.791 1.00 15.00 H new ATOM 0 HD2 PRO A 265 12.320 7.511 -2.935 1.00 15.00 H new ATOM 0 HD3 PRO A 265 12.219 8.517 -1.504 1.00 15.00 H new ATOM 573 N SER B 206 -6.914 10.785 -4.547 1.00 15.00 N ATOM 574 CA SER B 206 -7.747 9.594 -4.287 1.00 15.00 C ATOM 575 C SER B 206 -7.312 8.909 -2.995 1.00 15.00 C ATOM 576 O SER B 206 -6.150 8.528 -2.846 1.00 15.00 O ATOM 577 CB SER B 206 -7.645 8.624 -5.467 1.00 15.00 C ATOM 578 OG SER B 206 -6.291 8.376 -5.813 1.00 15.00 O ATOM 0 HA SER B 206 -8.785 9.907 -4.174 1.00 15.00 H new ATOM 0 HB2 SER B 206 -8.136 7.685 -5.212 1.00 15.00 H new ATOM 0 HB3 SER B 206 -8.173 9.037 -6.327 1.00 15.00 H new ATOM 0 HG SER B 206 -5.757 9.180 -5.642 1.00 15.00 H new ATOM 586 N PRO B 207 -8.234 8.761 -2.037 1.00 15.00 N ATOM 587 CA PRO B 207 -7.955 8.103 -0.760 1.00 15.00 C ATOM 588 C PRO B 207 -7.796 6.597 -0.926 1.00 15.00 C ATOM 589 O PRO B 207 -8.674 5.932 -1.477 1.00 15.00 O ATOM 590 CB PRO B 207 -9.190 8.416 0.100 1.00 15.00 C ATOM 591 CG PRO B 207 -9.973 9.428 -0.669 1.00 15.00 C ATOM 592 CD PRO B 207 -9.623 9.218 -2.112 1.00 15.00 C ATOM 0 HA PRO B 207 -7.023 8.454 -0.318 1.00 15.00 H new ATOM 0 HB2 PRO B 207 -9.781 7.517 0.278 1.00 15.00 H new ATOM 0 HB3 PRO B 207 -8.899 8.805 1.076 1.00 15.00 H new ATOM 0 HG2 PRO B 207 -11.043 9.299 -0.505 1.00 15.00 H new ATOM 0 HG3 PRO B 207 -9.721 10.440 -0.350 1.00 15.00 H new ATOM 0 HD2 PRO B 207 -10.269 8.477 -2.583 1.00 15.00 H new ATOM 0 HD3 PRO B 207 -9.717 10.137 -2.691 1.00 15.00 H new ATOM 600 N PRO B 208 -6.666 6.043 -0.470 1.00 15.00 N ATOM 601 CA PRO B 208 -6.422 4.605 -0.516 1.00 15.00 C ATOM 602 C PRO B 208 -7.277 3.866 0.509 1.00 15.00 C ATOM 603 O PRO B 208 -7.524 4.382 1.603 1.00 15.00 O ATOM 604 CB PRO B 208 -4.930 4.472 -0.164 1.00 15.00 C ATOM 605 CG PRO B 208 -4.383 5.862 -0.194 1.00 15.00 C ATOM 606 CD PRO B 208 -5.536 6.761 0.129 1.00 15.00 C ATOM 0 HA PRO B 208 -6.674 4.174 -1.485 1.00 15.00 H new ATOM 0 HB2 PRO B 208 -4.798 4.020 0.819 1.00 15.00 H new ATOM 0 HB3 PRO B 208 -4.414 3.832 -0.880 1.00 15.00 H new ATOM 0 HG2 PRO B 208 -3.579 5.981 0.532 1.00 15.00 H new ATOM 0 HG3 PRO B 208 -3.966 6.097 -1.173 1.00 15.00 H new ATOM 0 HD2 PRO B 208 -5.661 6.893 1.204 1.00 15.00 H new ATOM 0 HD3 PRO B 208 -5.411 7.755 -0.301 1.00 15.00 H new ATOM 614 N PRO B 209 -7.727 2.646 0.167 1.00 15.00 N ATOM 615 CA PRO B 209 -8.541 1.807 1.050 1.00 15.00 C ATOM 616 C PRO B 209 -7.950 1.696 2.451 1.00 15.00 C ATOM 617 O PRO B 209 -6.734 1.574 2.615 1.00 15.00 O ATOM 618 CB PRO B 209 -8.531 0.432 0.361 1.00 15.00 C ATOM 619 CG PRO B 209 -7.532 0.540 -0.745 1.00 15.00 C ATOM 620 CD PRO B 209 -7.492 1.988 -1.117 1.00 15.00 C ATOM 0 HA PRO B 209 -9.540 2.221 1.189 1.00 15.00 H new ATOM 0 HB2 PRO B 209 -8.255 -0.355 1.062 1.00 15.00 H new ATOM 0 HB3 PRO B 209 -9.518 0.181 -0.027 1.00 15.00 H new ATOM 0 HG2 PRO B 209 -6.551 0.192 -0.421 1.00 15.00 H new ATOM 0 HG3 PRO B 209 -7.823 -0.075 -1.597 1.00 15.00 H new ATOM 0 HD2 PRO B 209 -6.532 2.271 -1.549 1.00 15.00 H new ATOM 0 HD3 PRO B 209 -8.258 2.241 -1.850 1.00 15.00 H new ATOM 628 N PRO B 210 -8.817 1.721 3.474 1.00 15.00 N ATOM 629 CA PRO B 210 -8.404 1.679 4.875 1.00 15.00 C ATOM 630 C PRO B 210 -7.467 0.516 5.173 1.00 15.00 C ATOM 631 O PRO B 210 -7.728 -0.623 4.793 1.00 15.00 O ATOM 632 CB PRO B 210 -9.721 1.514 5.645 1.00 15.00 C ATOM 633 CG PRO B 210 -10.741 1.153 4.621 1.00 15.00 C ATOM 634 CD PRO B 210 -10.277 1.783 3.344 1.00 15.00 C ATOM 0 HA PRO B 210 -7.846 2.573 5.152 1.00 15.00 H new ATOM 0 HB2 PRO B 210 -9.636 0.737 6.405 1.00 15.00 H new ATOM 0 HB3 PRO B 210 -9.992 2.435 6.160 1.00 15.00 H new ATOM 0 HG2 PRO B 210 -10.824 0.071 4.516 1.00 15.00 H new ATOM 0 HG3 PRO B 210 -11.727 1.522 4.904 1.00 15.00 H new ATOM 0 HD2 PRO B 210 -10.630 1.237 2.470 1.00 15.00 H new ATOM 0 HD3 PRO B 210 -10.633 2.808 3.244 1.00 15.00 H new ATOM 642 N TYR B 211 -6.383 0.827 5.871 1.00 15.00 N ATOM 643 CA TYR B 211 -5.384 -0.161 6.276 1.00 15.00 C ATOM 644 C TYR B 211 -5.986 -1.229 7.204 1.00 15.00 C ATOM 645 O TYR B 211 -5.353 -2.244 7.495 1.00 15.00 O ATOM 646 CB TYR B 211 -4.210 0.577 6.944 1.00 15.00 C ATOM 647 CG TYR B 211 -3.285 -0.286 7.776 1.00 15.00 C ATOM 648 CD1 TYR B 211 -2.450 -1.229 7.190 1.00 15.00 C ATOM 649 CD2 TYR B 211 -3.250 -0.146 9.154 1.00 15.00 C ATOM 650 CE1 TYR B 211 -1.609 -2.009 7.961 1.00 15.00 C ATOM 651 CE2 TYR B 211 -2.412 -0.917 9.931 1.00 15.00 C ATOM 652 CZ TYR B 211 -1.593 -1.847 9.332 1.00 15.00 C ATOM 653 OH TYR B 211 -0.761 -2.624 10.104 1.00 15.00 O ATOM 0 H TYR B 211 -6.168 1.776 6.175 1.00 15.00 H new ATOM 0 HA TYR B 211 -5.023 -0.694 5.396 1.00 15.00 H new ATOM 0 HB2 TYR B 211 -3.622 1.065 6.167 1.00 15.00 H new ATOM 0 HB3 TYR B 211 -4.614 1.364 7.580 1.00 15.00 H new ATOM 0 HD1 TYR B 211 -2.458 -1.354 6.117 1.00 15.00 H new ATOM 0 HD2 TYR B 211 -3.892 0.581 9.629 1.00 15.00 H new ATOM 0 HE1 TYR B 211 -0.968 -2.741 7.493 1.00 15.00 H new ATOM 0 HE2 TYR B 211 -2.398 -0.792 11.004 1.00 15.00 H new ATOM 0 HH TYR B 211 -0.383 -3.343 9.556 1.00 15.00 H new ATOM 663 N SER B 212 -7.213 -0.998 7.658 1.00 15.00 N ATOM 664 CA SER B 212 -7.883 -1.927 8.553 1.00 15.00 C ATOM 665 C SER B 212 -8.080 -3.295 7.896 1.00 15.00 C ATOM 666 O SER B 212 -7.740 -4.326 8.481 1.00 15.00 O ATOM 667 CB SER B 212 -9.223 -1.343 9.008 1.00 15.00 C ATOM 668 OG SER B 212 -9.958 -0.829 7.909 1.00 15.00 O ATOM 0 H SER B 212 -7.763 -0.173 7.419 1.00 15.00 H new ATOM 0 HA SER B 212 -7.248 -2.075 9.427 1.00 15.00 H new ATOM 0 HB2 SER B 212 -9.807 -2.114 9.511 1.00 15.00 H new ATOM 0 HB3 SER B 212 -9.049 -0.550 9.735 1.00 15.00 H new ATOM 0 HG SER B 212 -10.810 -0.464 8.227 1.00 15.00 H new ATOM 674 N ARG B 213 -8.650 -3.313 6.693 1.00 15.00 N ATOM 675 CA ARG B 213 -8.838 -4.564 5.974 1.00 15.00 C ATOM 676 C ARG B 213 -8.795 -4.338 4.462 1.00 15.00 C ATOM 677 O ARG B 213 -8.928 -3.210 3.993 1.00 15.00 O ATOM 678 CB ARG B 213 -10.144 -5.235 6.375 1.00 15.00 C ATOM 679 CG ARG B 213 -10.064 -6.747 6.277 1.00 15.00 C ATOM 680 CD ARG B 213 -9.339 -7.336 7.478 1.00 15.00 C ATOM 681 NE ARG B 213 -9.954 -6.936 8.745 1.00 15.00 N ATOM 682 CZ ARG B 213 -9.951 -7.686 9.847 1.00 15.00 C ATOM 683 NH1 ARG B 213 -9.329 -8.859 9.862 1.00 15.00 N1+ ATOM 684 NH2 ARG B 213 -10.548 -7.242 10.945 1.00 15.00 N ATOM 0 H ARG B 213 -8.985 -2.484 6.203 1.00 15.00 H new ATOM 0 HA ARG B 213 -8.017 -5.228 6.245 1.00 15.00 H new ATOM 0 HB2 ARG B 213 -10.398 -4.952 7.396 1.00 15.00 H new ATOM 0 HB3 ARG B 213 -10.948 -4.873 5.735 1.00 15.00 H new ATOM 0 HG2 ARG B 213 -11.069 -7.164 6.215 1.00 15.00 H new ATOM 0 HG3 ARG B 213 -9.545 -7.028 5.361 1.00 15.00 H new ATOM 0 HD2 ARG B 213 -9.339 -8.423 7.403 1.00 15.00 H new ATOM 0 HD3 ARG B 213 -8.297 -7.016 7.465 1.00 15.00 H new ATOM 0 HE ARG B 213 -10.414 -6.026 8.787 1.00 15.00 H new ATOM 0 HH11 ARG B 213 -8.849 -9.192 9.026 1.00 15.00 H new ATOM 0 HH12 ARG B 213 -9.331 -9.427 10.709 1.00 15.00 H new ATOM 0 HH21 ARG B 213 -11.006 -6.331 10.943 1.00 15.00 H new ATOM 0 HH22 ARG B 213 -10.549 -7.812 11.791 1.00 15.00 H new ATOM 698 N TYR B 214 -8.647 -5.427 3.708 1.00 15.00 N ATOM 699 CA TYR B 214 -8.376 -5.350 2.273 1.00 15.00 C ATOM 700 C TYR B 214 -9.675 -5.360 1.473 1.00 15.00 C ATOM 701 O TYR B 214 -10.547 -6.201 1.699 1.00 15.00 O ATOM 702 CB TYR B 214 -7.499 -6.533 1.825 1.00 15.00 C ATOM 703 CG TYR B 214 -6.411 -6.924 2.809 1.00 15.00 C ATOM 704 CD1 TYR B 214 -5.947 -6.030 3.762 1.00 15.00 C ATOM 705 CD2 TYR B 214 -5.870 -8.203 2.798 1.00 15.00 C ATOM 706 CE1 TYR B 214 -4.990 -6.390 4.673 1.00 15.00 C ATOM 707 CE2 TYR B 214 -4.898 -8.573 3.707 1.00 15.00 C ATOM 708 CZ TYR B 214 -4.464 -7.662 4.645 1.00 15.00 C ATOM 709 OH TYR B 214 -3.505 -8.026 5.561 1.00 15.00 O ATOM 0 H TYR B 214 -8.711 -6.378 4.070 1.00 15.00 H new ATOM 0 HA TYR B 214 -7.848 -4.415 2.086 1.00 15.00 H new ATOM 0 HB2 TYR B 214 -8.140 -7.397 1.650 1.00 15.00 H new ATOM 0 HB3 TYR B 214 -7.035 -6.283 0.871 1.00 15.00 H new ATOM 0 HD1 TYR B 214 -6.349 -5.028 3.786 1.00 15.00 H new ATOM 0 HD2 TYR B 214 -6.215 -8.920 2.067 1.00 15.00 H new ATOM 0 HE1 TYR B 214 -4.649 -5.679 5.411 1.00 15.00 H new ATOM 0 HE2 TYR B 214 -4.481 -9.569 3.683 1.00 15.00 H new ATOM 0 HH TYR B 214 -3.240 -8.957 5.405 1.00 15.00 H new ATOM 719 N PRO B 215 -9.811 -4.430 0.518 1.00 15.00 N ATOM 720 CA PRO B 215 -10.966 -4.371 -0.377 1.00 15.00 C ATOM 721 C PRO B 215 -10.865 -5.379 -1.525 1.00 15.00 C ATOM 722 O PRO B 215 -9.931 -5.336 -2.331 1.00 15.00 O ATOM 723 CB PRO B 215 -10.904 -2.944 -0.914 1.00 15.00 C ATOM 724 CG PRO B 215 -9.450 -2.618 -0.926 1.00 15.00 C ATOM 725 CD PRO B 215 -8.846 -3.349 0.245 1.00 15.00 C ATOM 0 HA PRO B 215 -11.898 -4.617 0.132 1.00 15.00 H new ATOM 0 HB2 PRO B 215 -11.335 -2.876 -1.913 1.00 15.00 H new ATOM 0 HB3 PRO B 215 -11.461 -2.255 -0.279 1.00 15.00 H new ATOM 0 HG2 PRO B 215 -8.988 -2.933 -1.862 1.00 15.00 H new ATOM 0 HG3 PRO B 215 -9.291 -1.543 -0.838 1.00 15.00 H new ATOM 0 HD2 PRO B 215 -7.859 -3.745 0.004 1.00 15.00 H new ATOM 0 HD3 PRO B 215 -8.725 -2.693 1.107 1.00 15.00 H new