USER MOD reduce.3.24.130724 H: found=0, std=0, add=350, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 351 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 17 ASN : amide:sc= -1.43! C(o=-1.4!,f=-10!) USER MOD Set 1.2: A 21 GLN :FLIP amide:sc=-0.000263 F(o=-2.9,f=-1.4) USER MOD Single : A 11 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 13 GLN : amide:sc= -1.06 X(o=-1.1,f=-0.68) USER MOD Single : A 18 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 SER OG : rot 180:sc=0.000459 USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 40 LYS NZ :NH3+ -117:sc= 0.0532 (180deg=-0.292) USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 44 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 47 CYS SG : rot -47:sc= 0.546 USER MOD Single : A 50 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 160 N GLN A 11 -1.571 -2.406 -2.849 1.00 0.00 N ATOM 161 CA GLN A 11 -0.755 -1.205 -2.820 1.00 0.00 C ATOM 162 C GLN A 11 -1.513 -0.055 -2.146 1.00 0.00 C ATOM 163 O GLN A 11 -2.514 0.451 -2.655 1.00 0.00 O ATOM 164 CB GLN A 11 -0.258 -0.806 -4.202 1.00 0.00 C ATOM 165 CG GLN A 11 0.786 -1.779 -4.746 1.00 0.00 C ATOM 166 CD GLN A 11 1.137 -1.521 -6.189 1.00 0.00 C ATOM 167 OE1 GLN A 11 0.505 -2.058 -7.097 1.00 0.00 O ATOM 168 NE2 GLN A 11 2.156 -0.709 -6.403 1.00 0.00 N ATOM 0 HA GLN A 11 0.131 -1.430 -2.227 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -1.102 -0.760 -4.890 1.00 0.00 H new ATOM 0 HB3 GLN A 11 0.171 0.195 -4.156 1.00 0.00 H new ATOM 0 HG2 GLN A 11 1.689 -1.710 -4.140 1.00 0.00 H new ATOM 0 HG3 GLN A 11 0.412 -2.798 -4.645 1.00 0.00 H new ATOM 0 HE21 GLN A 11 2.648 -0.289 -5.614 1.00 0.00 H new ATOM 0 HE22 GLN A 11 2.452 -0.502 -7.357 1.00 0.00 H new ATOM 177 N PHE A 12 -1.009 0.316 -0.990 1.00 0.00 N ATOM 178 CA PHE A 12 -1.666 1.302 -0.153 1.00 0.00 C ATOM 179 C PHE A 12 -0.746 2.471 0.155 1.00 0.00 C ATOM 180 O PHE A 12 0.432 2.493 -0.217 1.00 0.00 O ATOM 181 CB PHE A 12 -2.099 0.679 1.183 1.00 0.00 C ATOM 182 CG PHE A 12 -3.361 -0.143 1.128 1.00 0.00 C ATOM 183 CD1 PHE A 12 -4.620 0.472 1.192 1.00 0.00 C ATOM 184 CD2 PHE A 12 -3.307 -1.515 1.041 1.00 0.00 C ATOM 185 CE1 PHE A 12 -5.773 -0.286 1.163 1.00 0.00 C ATOM 186 CE2 PHE A 12 -4.456 -2.270 1.014 1.00 0.00 C ATOM 187 CZ PHE A 12 -5.691 -1.664 1.074 1.00 0.00 C ATOM 0 H PHE A 12 -0.140 -0.052 -0.604 1.00 0.00 H new ATOM 0 HA PHE A 12 -2.535 1.655 -0.707 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -1.289 0.049 1.551 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -2.237 1.479 1.911 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -4.688 1.547 1.265 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -2.347 -2.007 0.993 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -6.738 0.196 1.210 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -4.389 -3.346 0.945 1.00 0.00 H new ATOM 0 HZ PHE A 12 -6.591 -2.261 1.052 1.00 0.00 H new ATOM 197 N GLN A 13 -1.332 3.438 0.823 1.00 0.00 N ATOM 198 CA GLN A 13 -0.616 4.551 1.421 1.00 0.00 C ATOM 199 C GLN A 13 -1.247 4.814 2.767 1.00 0.00 C ATOM 200 O GLN A 13 -2.440 4.551 2.957 1.00 0.00 O ATOM 201 CB GLN A 13 -0.706 5.788 0.531 1.00 0.00 C ATOM 202 CG GLN A 13 -2.148 6.222 0.232 1.00 0.00 C ATOM 203 CD GLN A 13 -2.239 7.374 -0.742 1.00 0.00 C ATOM 204 OE1 GLN A 13 -1.346 8.222 -0.804 1.00 0.00 O ATOM 205 NE2 GLN A 13 -3.277 7.381 -1.557 1.00 0.00 N ATOM 0 H GLN A 13 -2.340 3.477 0.971 1.00 0.00 H new ATOM 0 HA GLN A 13 0.442 4.313 1.534 1.00 0.00 H new ATOM 0 HB2 GLN A 13 -0.179 6.612 1.013 1.00 0.00 H new ATOM 0 HB3 GLN A 13 -0.193 5.588 -0.409 1.00 0.00 H new ATOM 0 HG2 GLN A 13 -2.699 5.372 -0.170 1.00 0.00 H new ATOM 0 HG3 GLN A 13 -2.635 6.506 1.165 1.00 0.00 H new ATOM 0 HE21 GLN A 13 -3.995 6.662 -1.474 1.00 0.00 H new ATOM 0 HE22 GLN A 13 -3.361 8.106 -2.270 1.00 0.00 H new ATOM 214 N VAL A 14 -0.486 5.315 3.731 1.00 0.00 N ATOM 215 CA VAL A 14 -1.027 5.562 5.056 1.00 0.00 C ATOM 216 C VAL A 14 -1.517 7.008 5.138 1.00 0.00 C ATOM 217 O VAL A 14 -0.806 7.929 4.783 1.00 0.00 O ATOM 218 CB VAL A 14 0.027 5.308 6.144 1.00 0.00 C ATOM 219 CG1 VAL A 14 -0.540 5.564 7.525 1.00 0.00 C ATOM 220 CG2 VAL A 14 0.570 3.877 6.048 1.00 0.00 C ATOM 0 H VAL A 14 0.499 5.556 3.620 1.00 0.00 H new ATOM 0 HA VAL A 14 -1.857 4.876 5.225 1.00 0.00 H new ATOM 0 HB VAL A 14 0.849 6.005 5.980 1.00 0.00 H new ATOM 0 HG11 VAL A 14 0.229 5.376 8.275 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -0.871 6.600 7.596 1.00 0.00 H new ATOM 0 HG13 VAL A 14 -1.387 4.900 7.699 1.00 0.00 H new ATOM 0 HG21 VAL A 14 1.315 3.718 6.827 1.00 0.00 H new ATOM 0 HG22 VAL A 14 -0.248 3.168 6.177 1.00 0.00 H new ATOM 0 HG23 VAL A 14 1.029 3.727 5.071 1.00 0.00 H new ATOM 230 N VAL A 15 -2.752 7.191 5.564 1.00 0.00 N ATOM 231 CA VAL A 15 -3.307 8.531 5.645 1.00 0.00 C ATOM 232 C VAL A 15 -3.579 8.943 7.076 1.00 0.00 C ATOM 233 O VAL A 15 -4.087 8.158 7.865 1.00 0.00 O ATOM 234 CB VAL A 15 -4.594 8.661 4.809 1.00 0.00 C ATOM 235 CG1 VAL A 15 -4.267 8.540 3.337 1.00 0.00 C ATOM 236 CG2 VAL A 15 -5.600 7.600 5.213 1.00 0.00 C ATOM 0 H VAL A 15 -3.382 6.444 5.855 1.00 0.00 H new ATOM 0 HA VAL A 15 -2.555 9.203 5.233 1.00 0.00 H new ATOM 0 HB VAL A 15 -5.035 9.640 4.995 1.00 0.00 H new ATOM 0 HG11 VAL A 15 -5.182 8.633 2.752 1.00 0.00 H new ATOM 0 HG12 VAL A 15 -3.573 9.331 3.052 1.00 0.00 H new ATOM 0 HG13 VAL A 15 -3.810 7.569 3.144 1.00 0.00 H new ATOM 0 HG21 VAL A 15 -6.503 7.707 4.612 1.00 0.00 H new ATOM 0 HG22 VAL A 15 -5.171 6.611 5.050 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -5.850 7.718 6.267 1.00 0.00 H new ATOM 246 N VAL A 16 -3.238 10.177 7.394 1.00 0.00 N ATOM 247 CA VAL A 16 -3.511 10.728 8.706 1.00 0.00 C ATOM 248 C VAL A 16 -4.233 12.073 8.546 1.00 0.00 C ATOM 249 O VAL A 16 -3.839 12.912 7.758 1.00 0.00 O ATOM 250 CB VAL A 16 -2.210 10.916 9.525 1.00 0.00 C ATOM 251 CG1 VAL A 16 -1.193 11.763 8.767 1.00 0.00 C ATOM 252 CG2 VAL A 16 -2.515 11.517 10.886 1.00 0.00 C ATOM 0 H VAL A 16 -2.768 10.820 6.757 1.00 0.00 H new ATOM 0 HA VAL A 16 -4.144 10.028 9.251 1.00 0.00 H new ATOM 0 HB VAL A 16 -1.766 9.932 9.679 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -0.292 11.876 9.370 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -0.941 11.274 7.826 1.00 0.00 H new ATOM 0 HG13 VAL A 16 -1.618 12.746 8.563 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -1.588 11.641 11.445 1.00 0.00 H new ATOM 0 HG22 VAL A 16 -2.993 12.488 10.756 1.00 0.00 H new ATOM 0 HG23 VAL A 16 -3.184 10.854 11.435 1.00 0.00 H new ATOM 262 N ASN A 17 -5.302 12.259 9.294 1.00 0.00 N ATOM 263 CA ASN A 17 -6.126 13.453 9.164 1.00 0.00 C ATOM 264 C ASN A 17 -5.659 14.539 10.139 1.00 0.00 C ATOM 265 O ASN A 17 -4.541 14.486 10.655 1.00 0.00 O ATOM 266 CB ASN A 17 -7.612 13.118 9.376 1.00 0.00 C ATOM 267 CG ASN A 17 -7.919 12.658 10.798 1.00 0.00 C ATOM 268 OD1 ASN A 17 -7.038 12.187 11.526 1.00 0.00 O ATOM 269 ND2 ASN A 17 -9.164 12.759 11.193 1.00 0.00 N ATOM 0 H ASN A 17 -5.625 11.599 10.001 1.00 0.00 H new ATOM 0 HA ASN A 17 -6.014 13.839 8.151 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -8.214 13.997 9.146 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -7.907 12.337 8.675 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -9.430 12.444 12.126 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -9.867 13.153 10.568 1.00 0.00 H new ATOM 276 N HIS A 18 -6.490 15.535 10.382 1.00 0.00 N ATOM 277 CA HIS A 18 -6.137 16.652 11.280 1.00 0.00 C ATOM 278 C HIS A 18 -6.383 16.264 12.722 1.00 0.00 C ATOM 279 O HIS A 18 -5.996 16.974 13.647 1.00 0.00 O ATOM 280 CB HIS A 18 -6.905 17.914 10.921 1.00 0.00 C ATOM 281 CG HIS A 18 -6.728 18.362 9.510 1.00 0.00 C ATOM 282 ND1 HIS A 18 -5.587 18.992 9.070 1.00 0.00 N ATOM 283 CD2 HIS A 18 -7.533 18.254 8.437 1.00 0.00 C ATOM 284 CE1 HIS A 18 -5.701 19.246 7.777 1.00 0.00 C ATOM 285 NE2 HIS A 18 -6.867 18.805 7.369 1.00 0.00 N ATOM 0 H HIS A 18 -7.422 15.606 9.974 1.00 0.00 H new ATOM 0 HA HIS A 18 -5.076 16.866 11.153 1.00 0.00 H new ATOM 0 HB2 HIS A 18 -7.966 17.744 11.105 1.00 0.00 H new ATOM 0 HB3 HIS A 18 -6.591 18.718 11.587 1.00 0.00 H new ATOM 0 HD2 HIS A 18 -8.520 17.815 8.419 1.00 0.00 H new ATOM 0 HE1 HIS A 18 -4.960 19.734 7.161 1.00 0.00 H new ATOM 0 HE2 HIS A 18 -7.222 18.862 6.414 1.00 0.00 H new ATOM 294 N GLU A 19 -7.043 15.128 12.908 1.00 0.00 N ATOM 295 CA GLU A 19 -7.319 14.608 14.232 1.00 0.00 C ATOM 296 C GLU A 19 -6.275 13.540 14.599 1.00 0.00 C ATOM 297 O GLU A 19 -6.467 12.739 15.526 1.00 0.00 O ATOM 298 CB GLU A 19 -8.730 14.029 14.331 1.00 0.00 C ATOM 299 CG GLU A 19 -9.823 15.072 14.259 1.00 0.00 C ATOM 300 CD GLU A 19 -10.146 15.533 12.849 1.00 0.00 C ATOM 301 OE1 GLU A 19 -10.950 14.864 12.167 1.00 0.00 O ATOM 302 OE2 GLU A 19 -9.575 16.565 12.410 1.00 0.00 O ATOM 0 H GLU A 19 -7.398 14.548 12.148 1.00 0.00 H new ATOM 0 HA GLU A 19 -7.257 15.435 14.939 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -8.874 13.308 13.526 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -8.823 13.482 15.269 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -10.727 14.668 14.714 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -9.526 15.936 14.853 1.00 0.00 H new ATOM 309 N GLU A 20 -5.180 13.504 13.801 1.00 0.00 N ATOM 310 CA GLU A 20 -4.036 12.603 13.966 1.00 0.00 C ATOM 311 C GLU A 20 -4.480 11.139 14.042 1.00 0.00 C ATOM 312 O GLU A 20 -3.821 10.296 14.668 1.00 0.00 O ATOM 313 CB GLU A 20 -3.167 12.990 15.179 1.00 0.00 C ATOM 314 CG GLU A 20 -3.769 12.708 16.539 1.00 0.00 C ATOM 315 CD GLU A 20 -2.854 13.109 17.655 1.00 0.00 C ATOM 316 OE1 GLU A 20 -1.837 12.410 17.866 1.00 0.00 O ATOM 317 OE2 GLU A 20 -3.120 14.122 18.328 1.00 0.00 O ATOM 0 H GLU A 20 -5.075 14.127 13.000 1.00 0.00 H new ATOM 0 HA GLU A 20 -3.414 12.713 13.078 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -2.218 12.459 15.106 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -2.942 14.055 15.116 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -4.713 13.244 16.635 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -3.996 11.645 16.621 1.00 0.00 H new ATOM 324 N GLN A 21 -5.559 10.825 13.337 1.00 0.00 N ATOM 325 CA GLN A 21 -6.025 9.468 13.191 1.00 0.00 C ATOM 326 C GLN A 21 -5.385 8.858 11.959 1.00 0.00 C ATOM 327 O GLN A 21 -5.145 9.571 10.979 1.00 0.00 O ATOM 328 CB GLN A 21 -7.540 9.433 13.052 1.00 0.00 C ATOM 329 CG GLN A 21 -8.295 10.038 14.233 1.00 0.00 C ATOM 330 CD GLN A 21 -9.795 10.104 14.020 1.00 0.00 C ATOM 331 OE1 GLN A 21 -10.218 10.231 12.772 1.00 0.00 O flip ATOM 332 NE2 GLN A 21 -10.567 10.012 14.967 1.00 0.00 N flip ATOM 0 H GLN A 21 -6.133 11.514 12.851 1.00 0.00 H new ATOM 0 HA GLN A 21 -5.748 8.898 14.078 1.00 0.00 H new ATOM 0 HB2 GLN A 21 -7.822 9.966 12.144 1.00 0.00 H new ATOM 0 HB3 GLN A 21 -7.857 8.398 12.925 1.00 0.00 H new ATOM 0 HG2 GLN A 21 -8.088 9.449 15.127 1.00 0.00 H new ATOM 0 HG3 GLN A 21 -7.918 11.043 14.419 1.00 0.00 H new ATOM 0 HE21 GLN A 21 -10.202 9.915 15.915 1.00 0.00 H new ATOM 0 HE22 GLN A 21 -11.574 10.032 14.808 1.00 0.00 H new ATOM 341 N TYR A 22 -5.090 7.583 11.992 1.00 0.00 N ATOM 342 CA TYR A 22 -4.394 6.964 10.890 1.00 0.00 C ATOM 343 C TYR A 22 -5.174 5.794 10.307 1.00 0.00 C ATOM 344 O TYR A 22 -5.990 5.174 10.982 1.00 0.00 O ATOM 345 CB TYR A 22 -3.002 6.500 11.340 1.00 0.00 C ATOM 346 CG TYR A 22 -2.989 5.684 12.613 1.00 0.00 C ATOM 347 CD1 TYR A 22 -3.152 4.307 12.579 1.00 0.00 C ATOM 348 CD2 TYR A 22 -2.817 6.298 13.859 1.00 0.00 C ATOM 349 CE1 TYR A 22 -3.142 3.557 13.733 1.00 0.00 C ATOM 350 CE2 TYR A 22 -2.808 5.548 15.022 1.00 0.00 C ATOM 351 CZ TYR A 22 -2.967 4.177 14.957 1.00 0.00 C ATOM 352 OH TYR A 22 -2.952 3.435 16.110 1.00 0.00 O ATOM 0 H TYR A 22 -5.318 6.956 12.764 1.00 0.00 H new ATOM 0 HA TYR A 22 -4.292 7.712 10.104 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -2.555 5.909 10.541 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -2.369 7.377 11.480 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -3.289 3.814 11.628 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -2.690 7.369 13.913 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -3.271 2.486 13.683 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -2.677 6.033 15.978 1.00 0.00 H new ATOM 0 HH TYR A 22 -2.818 4.028 16.879 1.00 0.00 H new ATOM 362 N SER A 23 -4.932 5.533 9.032 1.00 0.00 N ATOM 363 CA SER A 23 -5.600 4.483 8.303 1.00 0.00 C ATOM 364 C SER A 23 -4.827 4.208 7.013 1.00 0.00 C ATOM 365 O SER A 23 -3.853 4.899 6.735 1.00 0.00 O ATOM 366 CB SER A 23 -7.044 4.912 7.996 1.00 0.00 C ATOM 367 OG SER A 23 -7.829 3.816 7.551 1.00 0.00 O ATOM 0 H SER A 23 -4.257 6.055 8.473 1.00 0.00 H new ATOM 0 HA SER A 23 -5.633 3.570 8.897 1.00 0.00 H new ATOM 0 HB2 SER A 23 -7.494 5.344 8.890 1.00 0.00 H new ATOM 0 HB3 SER A 23 -7.039 5.691 7.233 1.00 0.00 H new ATOM 0 HG SER A 23 -8.742 4.121 7.366 1.00 0.00 H new ATOM 373 N ILE A 24 -5.268 3.226 6.223 1.00 0.00 N ATOM 374 CA ILE A 24 -4.591 2.917 4.974 1.00 0.00 C ATOM 375 C ILE A 24 -5.554 3.117 3.810 1.00 0.00 C ATOM 376 O ILE A 24 -6.702 2.661 3.831 1.00 0.00 O ATOM 377 CB ILE A 24 -4.031 1.476 4.946 1.00 0.00 C ATOM 378 CG1 ILE A 24 -5.119 0.441 5.313 1.00 0.00 C ATOM 379 CG2 ILE A 24 -2.828 1.354 5.845 1.00 0.00 C ATOM 380 CD1 ILE A 24 -4.658 -0.988 5.170 1.00 0.00 C ATOM 0 H ILE A 24 -6.079 2.642 6.427 1.00 0.00 H new ATOM 0 HA ILE A 24 -3.743 3.596 4.885 1.00 0.00 H new ATOM 0 HB ILE A 24 -3.711 1.259 3.927 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -5.439 0.611 6.341 1.00 0.00 H new ATOM 0 HG13 ILE A 24 -5.990 0.599 4.677 1.00 0.00 H new ATOM 0 HG21 ILE A 24 -2.450 0.332 5.810 1.00 0.00 H new ATOM 0 HG22 ILE A 24 -2.051 2.040 5.508 1.00 0.00 H new ATOM 0 HG23 ILE A 24 -3.112 1.601 6.868 1.00 0.00 H new ATOM 0 HD11 ILE A 24 -5.470 -1.661 5.443 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -4.365 -1.174 4.137 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -3.805 -1.163 5.826 1.00 0.00 H new ATOM 392 N TRP A 25 -5.072 3.804 2.794 1.00 0.00 N ATOM 393 CA TRP A 25 -5.880 4.128 1.618 1.00 0.00 C ATOM 394 C TRP A 25 -5.157 3.645 0.362 1.00 0.00 C ATOM 395 O TRP A 25 -3.935 3.729 0.284 1.00 0.00 O ATOM 396 CB TRP A 25 -6.104 5.641 1.557 1.00 0.00 C ATOM 397 CG TRP A 25 -7.090 6.068 0.518 1.00 0.00 C ATOM 398 CD1 TRP A 25 -6.822 6.691 -0.666 1.00 0.00 C ATOM 399 CD2 TRP A 25 -8.524 5.900 0.578 1.00 0.00 C ATOM 400 NE1 TRP A 25 -8.004 6.939 -1.339 1.00 0.00 N ATOM 401 CE2 TRP A 25 -9.040 6.456 -0.602 1.00 0.00 C ATOM 402 CE3 TRP A 25 -9.403 5.348 1.507 1.00 0.00 C ATOM 403 CZ2 TRP A 25 -10.404 6.472 -0.875 1.00 0.00 C ATOM 404 CZ3 TRP A 25 -10.760 5.360 1.232 1.00 0.00 C ATOM 405 CH2 TRP A 25 -11.242 5.921 0.045 1.00 0.00 C ATOM 0 H TRP A 25 -4.115 4.155 2.752 1.00 0.00 H new ATOM 0 HA TRP A 25 -6.848 3.632 1.682 1.00 0.00 H new ATOM 0 HB2 TRP A 25 -6.447 5.987 2.532 1.00 0.00 H new ATOM 0 HB3 TRP A 25 -5.150 6.132 1.362 1.00 0.00 H new ATOM 0 HD1 TRP A 25 -5.836 6.951 -1.023 1.00 0.00 H new ATOM 0 HE1 TRP A 25 -8.086 7.408 -2.241 1.00 0.00 H new ATOM 0 HE3 TRP A 25 -9.032 4.918 2.426 1.00 0.00 H new ATOM 0 HZ2 TRP A 25 -10.785 6.907 -1.787 1.00 0.00 H new ATOM 0 HZ3 TRP A 25 -11.453 4.932 1.941 1.00 0.00 H new ATOM 0 HH2 TRP A 25 -12.305 5.917 -0.146 1.00 0.00 H new ATOM 416 N PRO A 26 -5.890 3.106 -0.638 1.00 0.00 N ATOM 417 CA PRO A 26 -5.290 2.698 -1.910 1.00 0.00 C ATOM 418 C PRO A 26 -4.540 3.842 -2.565 1.00 0.00 C ATOM 419 O PRO A 26 -5.081 4.944 -2.730 1.00 0.00 O ATOM 420 CB PRO A 26 -6.489 2.277 -2.776 1.00 0.00 C ATOM 421 CG PRO A 26 -7.691 2.785 -2.054 1.00 0.00 C ATOM 422 CD PRO A 26 -7.339 2.823 -0.598 1.00 0.00 C ATOM 0 HA PRO A 26 -4.560 1.900 -1.777 1.00 0.00 H new ATOM 0 HB2 PRO A 26 -6.421 2.704 -3.777 1.00 0.00 H new ATOM 0 HB3 PRO A 26 -6.529 1.194 -2.894 1.00 0.00 H new ATOM 0 HG2 PRO A 26 -7.965 3.778 -2.411 1.00 0.00 H new ATOM 0 HG3 PRO A 26 -8.549 2.135 -2.227 1.00 0.00 H new ATOM 0 HD2 PRO A 26 -7.891 3.597 -0.065 1.00 0.00 H new ATOM 0 HD3 PRO A 26 -7.556 1.877 -0.101 1.00 0.00 H new ATOM 430 N GLU A 27 -3.293 3.614 -2.989 1.00 0.00 N ATOM 431 CA GLU A 27 -2.429 4.657 -3.482 1.00 0.00 C ATOM 432 C GLU A 27 -2.884 5.142 -4.870 1.00 0.00 C ATOM 433 O GLU A 27 -2.648 6.298 -5.250 1.00 0.00 O ATOM 434 CB GLU A 27 -0.967 4.208 -3.507 1.00 0.00 C ATOM 435 CG GLU A 27 -0.343 4.036 -4.881 1.00 0.00 C ATOM 436 CD GLU A 27 -0.766 2.748 -5.582 1.00 0.00 C ATOM 437 OE1 GLU A 27 -1.785 2.152 -5.190 1.00 0.00 O ATOM 438 OE2 GLU A 27 -0.081 2.353 -6.551 1.00 0.00 O ATOM 0 H GLU A 27 -2.864 2.688 -2.994 1.00 0.00 H new ATOM 0 HA GLU A 27 -2.502 5.498 -2.792 1.00 0.00 H new ATOM 0 HB2 GLU A 27 -0.376 4.935 -2.950 1.00 0.00 H new ATOM 0 HB3 GLU A 27 -0.890 3.260 -2.975 1.00 0.00 H new ATOM 0 HG2 GLU A 27 -0.616 4.887 -5.505 1.00 0.00 H new ATOM 0 HG3 GLU A 27 0.743 4.048 -4.783 1.00 0.00 H new ATOM 445 N TYR A 28 -3.538 4.255 -5.612 1.00 0.00 N ATOM 446 CA TYR A 28 -4.023 4.591 -6.935 1.00 0.00 C ATOM 447 C TYR A 28 -5.237 5.525 -6.864 1.00 0.00 C ATOM 448 O TYR A 28 -5.585 6.154 -7.852 1.00 0.00 O ATOM 449 CB TYR A 28 -4.359 3.310 -7.717 1.00 0.00 C ATOM 450 CG TYR A 28 -5.316 2.353 -7.014 1.00 0.00 C ATOM 451 CD1 TYR A 28 -4.823 1.389 -6.141 1.00 0.00 C ATOM 452 CD2 TYR A 28 -6.682 2.414 -7.228 1.00 0.00 C ATOM 453 CE1 TYR A 28 -5.683 0.514 -5.503 1.00 0.00 C ATOM 454 CE2 TYR A 28 -7.540 1.541 -6.586 1.00 0.00 C ATOM 455 CZ TYR A 28 -7.028 0.597 -5.728 1.00 0.00 C ATOM 456 OH TYR A 28 -7.897 -0.272 -5.083 1.00 0.00 O ATOM 0 H TYR A 28 -3.742 3.300 -5.316 1.00 0.00 H new ATOM 0 HA TYR A 28 -3.233 5.124 -7.463 1.00 0.00 H new ATOM 0 HB2 TYR A 28 -4.792 3.592 -8.677 1.00 0.00 H new ATOM 0 HB3 TYR A 28 -3.431 2.779 -7.930 1.00 0.00 H new ATOM 0 HD1 TYR A 28 -3.760 1.323 -5.960 1.00 0.00 H new ATOM 0 HD2 TYR A 28 -7.083 3.153 -7.906 1.00 0.00 H new ATOM 0 HE1 TYR A 28 -5.292 -0.233 -4.828 1.00 0.00 H new ATOM 0 HE2 TYR A 28 -8.605 1.600 -6.757 1.00 0.00 H new ATOM 0 HH TYR A 28 -8.818 -0.076 -5.355 1.00 0.00 H new ATOM 466 N LYS A 29 -5.880 5.561 -5.734 1.00 0.00 N ATOM 467 CA LYS A 29 -7.017 6.483 -5.531 1.00 0.00 C ATOM 468 C LYS A 29 -6.592 7.707 -4.763 1.00 0.00 C ATOM 469 O LYS A 29 -5.650 7.672 -3.968 1.00 0.00 O ATOM 470 CB LYS A 29 -8.183 5.793 -4.843 1.00 0.00 C ATOM 471 CG LYS A 29 -8.813 4.672 -5.658 1.00 0.00 C ATOM 472 CD LYS A 29 -10.274 4.457 -5.276 1.00 0.00 C ATOM 473 CE LYS A 29 -10.439 4.247 -3.786 1.00 0.00 C ATOM 474 NZ LYS A 29 -11.856 4.006 -3.409 1.00 0.00 N ATOM 0 H LYS A 29 -5.657 4.976 -4.928 1.00 0.00 H new ATOM 0 HA LYS A 29 -7.357 6.800 -6.517 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -7.840 5.387 -3.891 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -8.948 6.536 -4.616 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -8.744 4.910 -6.720 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -8.255 3.749 -5.501 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -10.863 5.319 -5.589 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -10.666 3.592 -5.811 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -9.831 3.399 -3.470 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -10.066 5.122 -3.254 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -11.923 3.867 -2.380 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -12.433 4.826 -3.686 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -12.205 3.156 -3.896 1.00 0.00 H new ATOM 488 N GLU A 30 -7.293 8.806 -5.001 1.00 0.00 N ATOM 489 CA GLU A 30 -7.025 10.049 -4.359 1.00 0.00 C ATOM 490 C GLU A 30 -7.540 10.010 -2.920 1.00 0.00 C ATOM 491 O GLU A 30 -8.586 9.431 -2.655 1.00 0.00 O ATOM 492 CB GLU A 30 -7.680 11.199 -5.145 1.00 0.00 C ATOM 493 CG GLU A 30 -7.311 12.584 -4.655 1.00 0.00 C ATOM 494 CD GLU A 30 -7.979 13.666 -5.457 1.00 0.00 C ATOM 495 OE1 GLU A 30 -7.509 13.957 -6.584 1.00 0.00 O ATOM 496 OE2 GLU A 30 -8.972 14.240 -4.978 1.00 0.00 O ATOM 0 H GLU A 30 -8.072 8.842 -5.658 1.00 0.00 H new ATOM 0 HA GLU A 30 -5.949 10.220 -4.336 1.00 0.00 H new ATOM 0 HB2 GLU A 30 -7.399 11.112 -6.194 1.00 0.00 H new ATOM 0 HB3 GLU A 30 -8.763 11.086 -5.095 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -7.593 12.684 -3.607 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -6.230 12.710 -4.707 1.00 0.00 H new ATOM 503 N ILE A 31 -6.780 10.589 -2.013 1.00 0.00 N ATOM 504 CA ILE A 31 -7.139 10.627 -0.608 1.00 0.00 C ATOM 505 C ILE A 31 -8.399 11.473 -0.398 1.00 0.00 C ATOM 506 O ILE A 31 -8.537 12.541 -1.003 1.00 0.00 O ATOM 507 CB ILE A 31 -5.993 11.217 0.229 1.00 0.00 C ATOM 508 CG1 ILE A 31 -4.689 10.456 0.009 1.00 0.00 C ATOM 509 CG2 ILE A 31 -6.344 11.208 1.699 1.00 0.00 C ATOM 510 CD1 ILE A 31 -3.503 11.111 0.687 1.00 0.00 C ATOM 0 H ILE A 31 -5.895 11.047 -2.228 1.00 0.00 H new ATOM 0 HA ILE A 31 -7.331 9.604 -0.285 1.00 0.00 H new ATOM 0 HB ILE A 31 -5.850 12.246 -0.100 1.00 0.00 H new ATOM 0 HG12 ILE A 31 -4.800 9.439 0.385 1.00 0.00 H new ATOM 0 HG13 ILE A 31 -4.494 10.381 -1.061 1.00 0.00 H new ATOM 0 HG21 ILE A 31 -5.519 11.630 2.273 1.00 0.00 H new ATOM 0 HG22 ILE A 31 -7.242 11.804 1.862 1.00 0.00 H new ATOM 0 HG23 ILE A 31 -6.525 10.183 2.024 1.00 0.00 H new ATOM 0 HD11 ILE A 31 -2.605 10.525 0.495 1.00 0.00 H new ATOM 0 HD12 ILE A 31 -3.370 12.119 0.293 1.00 0.00 H new ATOM 0 HD13 ILE A 31 -3.680 11.162 1.761 1.00 0.00 H new ATOM 522 N PRO A 32 -9.343 10.998 0.429 1.00 0.00 N ATOM 523 CA PRO A 32 -10.493 11.792 0.845 1.00 0.00 C ATOM 524 C PRO A 32 -10.058 13.096 1.497 1.00 0.00 C ATOM 525 O PRO A 32 -9.084 13.115 2.261 1.00 0.00 O ATOM 526 CB PRO A 32 -11.196 10.893 1.880 1.00 0.00 C ATOM 527 CG PRO A 32 -10.767 9.516 1.542 1.00 0.00 C ATOM 528 CD PRO A 32 -9.370 9.645 1.017 1.00 0.00 C ATOM 0 HA PRO A 32 -11.130 12.071 0.006 1.00 0.00 H new ATOM 0 HB2 PRO A 32 -10.906 11.159 2.896 1.00 0.00 H new ATOM 0 HB3 PRO A 32 -12.280 10.995 1.821 1.00 0.00 H new ATOM 0 HG2 PRO A 32 -10.798 8.870 2.419 1.00 0.00 H new ATOM 0 HG3 PRO A 32 -11.426 9.072 0.796 1.00 0.00 H new ATOM 0 HD2 PRO A 32 -8.632 9.539 1.812 1.00 0.00 H new ATOM 0 HD3 PRO A 32 -9.149 8.880 0.273 1.00 0.00 H new ATOM 536 N GLN A 33 -10.748 14.188 1.170 1.00 0.00 N ATOM 537 CA GLN A 33 -10.346 15.507 1.642 1.00 0.00 C ATOM 538 C GLN A 33 -10.436 15.570 3.165 1.00 0.00 C ATOM 539 O GLN A 33 -11.489 15.339 3.748 1.00 0.00 O ATOM 540 CB GLN A 33 -11.213 16.582 1.016 1.00 0.00 C ATOM 541 CG GLN A 33 -10.734 17.996 1.280 1.00 0.00 C ATOM 542 CD GLN A 33 -11.544 19.038 0.530 1.00 0.00 C ATOM 543 OE1 GLN A 33 -12.520 19.579 1.054 1.00 0.00 O ATOM 544 NE2 GLN A 33 -11.176 19.303 -0.703 1.00 0.00 N ATOM 0 H GLN A 33 -11.583 14.183 0.584 1.00 0.00 H new ATOM 0 HA GLN A 33 -9.312 15.684 1.345 1.00 0.00 H new ATOM 0 HB2 GLN A 33 -11.254 16.419 -0.061 1.00 0.00 H new ATOM 0 HB3 GLN A 33 -12.230 16.478 1.393 1.00 0.00 H new ATOM 0 HG2 GLN A 33 -10.788 18.200 2.349 1.00 0.00 H new ATOM 0 HG3 GLN A 33 -9.686 18.080 0.992 1.00 0.00 H new ATOM 0 HE21 GLN A 33 -10.363 18.836 -1.104 1.00 0.00 H new ATOM 0 HE22 GLN A 33 -11.704 19.976 -1.259 1.00 0.00 H new ATOM 553 N GLY A 34 -9.328 15.879 3.793 1.00 0.00 N ATOM 554 CA GLY A 34 -9.273 15.892 5.241 1.00 0.00 C ATOM 555 C GLY A 34 -8.175 14.988 5.749 1.00 0.00 C ATOM 556 O GLY A 34 -7.692 15.156 6.877 1.00 0.00 O ATOM 0 H GLY A 34 -8.453 16.125 3.330 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -9.103 16.910 5.593 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -10.232 15.570 5.648 1.00 0.00 H new ATOM 560 N TRP A 35 -7.751 14.045 4.922 1.00 0.00 N ATOM 561 CA TRP A 35 -6.679 13.143 5.293 1.00 0.00 C ATOM 562 C TRP A 35 -5.404 13.535 4.544 1.00 0.00 C ATOM 563 O TRP A 35 -5.459 14.198 3.512 1.00 0.00 O ATOM 564 CB TRP A 35 -7.051 11.684 4.979 1.00 0.00 C ATOM 565 CG TRP A 35 -8.234 11.172 5.749 1.00 0.00 C ATOM 566 CD1 TRP A 35 -9.541 11.332 5.416 1.00 0.00 C ATOM 567 CD2 TRP A 35 -8.210 10.396 6.949 1.00 0.00 C ATOM 568 NE1 TRP A 35 -10.348 10.727 6.358 1.00 0.00 N ATOM 569 CE2 TRP A 35 -9.551 10.131 7.295 1.00 0.00 C ATOM 570 CE3 TRP A 35 -7.201 9.883 7.762 1.00 0.00 C ATOM 571 CZ2 TRP A 35 -9.909 9.392 8.424 1.00 0.00 C ATOM 572 CZ3 TRP A 35 -7.544 9.143 8.876 1.00 0.00 C ATOM 573 CH2 TRP A 35 -8.890 8.910 9.207 1.00 0.00 C ATOM 0 H TRP A 35 -8.135 13.887 3.990 1.00 0.00 H new ATOM 0 HA TRP A 35 -6.512 13.222 6.367 1.00 0.00 H new ATOM 0 HB2 TRP A 35 -7.259 11.595 3.913 1.00 0.00 H new ATOM 0 HB3 TRP A 35 -6.191 11.048 5.190 1.00 0.00 H new ATOM 0 HD1 TRP A 35 -9.897 11.856 4.541 1.00 0.00 H new ATOM 0 HE1 TRP A 35 -11.368 10.725 6.355 1.00 0.00 H new ATOM 0 HE3 TRP A 35 -6.163 10.062 7.523 1.00 0.00 H new ATOM 0 HZ2 TRP A 35 -10.944 9.207 8.671 1.00 0.00 H new ATOM 0 HZ3 TRP A 35 -6.765 8.736 9.504 1.00 0.00 H new ATOM 0 HH2 TRP A 35 -9.127 8.341 10.094 1.00 0.00 H new ATOM 584 N ARG A 36 -4.282 13.103 5.069 1.00 0.00 N ATOM 585 CA ARG A 36 -2.991 13.437 4.486 1.00 0.00 C ATOM 586 C ARG A 36 -2.145 12.186 4.277 1.00 0.00 C ATOM 587 O ARG A 36 -2.270 11.236 5.042 1.00 0.00 O ATOM 588 CB ARG A 36 -2.244 14.402 5.407 1.00 0.00 C ATOM 589 CG ARG A 36 -2.947 15.725 5.595 1.00 0.00 C ATOM 590 CD ARG A 36 -2.274 16.537 6.689 1.00 0.00 C ATOM 591 NE ARG A 36 -2.436 15.922 7.995 1.00 0.00 N ATOM 592 CZ ARG A 36 -1.590 16.047 9.025 1.00 0.00 C ATOM 593 NH1 ARG A 36 -0.478 16.773 8.861 1.00 0.00 N ATOM 594 NH2 ARG A 36 -1.857 15.475 10.163 1.00 0.00 N ATOM 0 H ARG A 36 -4.230 12.517 5.902 1.00 0.00 H new ATOM 0 HA ARG A 36 -3.166 13.905 3.517 1.00 0.00 H new ATOM 0 HB2 ARG A 36 -2.109 13.931 6.380 1.00 0.00 H new ATOM 0 HB3 ARG A 36 -1.249 14.583 5.000 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -2.936 16.285 4.660 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -3.992 15.554 5.852 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -1.212 16.639 6.465 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -2.694 17.542 6.706 1.00 0.00 H new ATOM 0 HE ARG A 36 -3.265 15.346 8.140 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -0.288 17.219 7.964 1.00 0.00 H new ATOM 0 HH12 ARG A 36 0.179 16.881 9.633 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -2.712 14.930 10.272 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -1.211 15.572 10.946 1.00 0.00 H new ATOM 608 N ALA A 37 -1.317 12.171 3.251 1.00 0.00 N ATOM 609 CA ALA A 37 -0.465 11.035 2.987 1.00 0.00 C ATOM 610 C ALA A 37 0.712 11.019 3.951 1.00 0.00 C ATOM 611 O ALA A 37 1.353 12.050 4.183 1.00 0.00 O ATOM 612 CB ALA A 37 0.011 11.066 1.541 1.00 0.00 C ATOM 0 H ALA A 37 -1.218 12.938 2.586 1.00 0.00 H new ATOM 0 HA ALA A 37 -1.036 10.119 3.140 1.00 0.00 H new ATOM 0 HB1 ALA A 37 0.653 10.206 1.351 1.00 0.00 H new ATOM 0 HB2 ALA A 37 -0.850 11.031 0.874 1.00 0.00 H new ATOM 0 HB3 ALA A 37 0.572 11.984 1.362 1.00 0.00 H new ATOM 618 N ALA A 38 1.004 9.856 4.500 1.00 0.00 N ATOM 619 CA ALA A 38 2.063 9.723 5.480 1.00 0.00 C ATOM 620 C ALA A 38 2.592 8.296 5.487 1.00 0.00 C ATOM 621 O ALA A 38 2.006 7.416 4.883 1.00 0.00 O ATOM 622 CB ALA A 38 1.547 10.099 6.851 1.00 0.00 C ATOM 0 H ALA A 38 0.519 8.985 4.282 1.00 0.00 H new ATOM 0 HA ALA A 38 2.879 10.396 5.216 1.00 0.00 H new ATOM 0 HB1 ALA A 38 2.349 9.996 7.582 1.00 0.00 H new ATOM 0 HB2 ALA A 38 1.198 11.131 6.838 1.00 0.00 H new ATOM 0 HB3 ALA A 38 0.722 9.440 7.122 1.00 0.00 H new ATOM 628 N GLY A 39 3.699 8.095 6.173 1.00 0.00 N ATOM 629 CA GLY A 39 4.260 6.766 6.293 1.00 0.00 C ATOM 630 C GLY A 39 4.902 6.297 5.006 1.00 0.00 C ATOM 631 O GLY A 39 5.645 7.050 4.372 1.00 0.00 O ATOM 0 H GLY A 39 4.223 8.828 6.651 1.00 0.00 H new ATOM 0 HA2 GLY A 39 5.002 6.758 7.091 1.00 0.00 H new ATOM 0 HA3 GLY A 39 3.475 6.067 6.581 1.00 0.00 H new ATOM 635 N LYS A 40 4.582 5.088 4.601 1.00 0.00 N ATOM 636 CA LYS A 40 5.161 4.509 3.402 1.00 0.00 C ATOM 637 C LYS A 40 4.069 4.043 2.446 1.00 0.00 C ATOM 638 O LYS A 40 3.148 3.328 2.861 1.00 0.00 O ATOM 639 CB LYS A 40 6.084 3.350 3.768 1.00 0.00 C ATOM 640 CG LYS A 40 6.930 2.849 2.609 1.00 0.00 C ATOM 641 CD LYS A 40 7.937 3.900 2.169 1.00 0.00 C ATOM 642 CE LYS A 40 8.675 3.474 0.915 1.00 0.00 C ATOM 643 NZ LYS A 40 7.763 3.330 -0.243 1.00 0.00 N ATOM 0 H LYS A 40 3.920 4.481 5.085 1.00 0.00 H new ATOM 0 HA LYS A 40 5.748 5.276 2.897 1.00 0.00 H new ATOM 0 HB2 LYS A 40 6.743 3.664 4.577 1.00 0.00 H new ATOM 0 HB3 LYS A 40 5.482 2.525 4.149 1.00 0.00 H new ATOM 0 HG2 LYS A 40 7.454 1.940 2.904 1.00 0.00 H new ATOM 0 HG3 LYS A 40 6.284 2.587 1.771 1.00 0.00 H new ATOM 0 HD2 LYS A 40 7.423 4.844 1.987 1.00 0.00 H new ATOM 0 HD3 LYS A 40 8.653 4.077 2.971 1.00 0.00 H new ATOM 0 HE2 LYS A 40 9.446 4.208 0.681 1.00 0.00 H new ATOM 0 HE3 LYS A 40 9.182 2.527 1.097 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 7.762 2.341 -0.563 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 6.800 3.604 0.038 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 8.086 3.944 -1.018 1.00 0.00 H new ATOM 657 N SER A 41 4.181 4.424 1.209 1.00 0.00 N ATOM 658 CA SER A 41 3.273 3.964 0.174 1.00 0.00 C ATOM 659 C SER A 41 3.907 2.756 -0.535 1.00 0.00 C ATOM 660 O SER A 41 5.055 2.812 -0.952 1.00 0.00 O ATOM 661 CB SER A 41 3.003 5.090 -0.829 1.00 0.00 C ATOM 662 OG SER A 41 2.590 6.270 -0.156 1.00 0.00 O ATOM 0 H SER A 41 4.903 5.064 0.877 1.00 0.00 H new ATOM 0 HA SER A 41 2.322 3.670 0.619 1.00 0.00 H new ATOM 0 HB2 SER A 41 3.904 5.292 -1.409 1.00 0.00 H new ATOM 0 HB3 SER A 41 2.233 4.779 -1.535 1.00 0.00 H new ATOM 0 HG SER A 41 2.424 6.979 -0.812 1.00 0.00 H new ATOM 668 N GLY A 42 3.149 1.679 -0.659 1.00 0.00 N ATOM 669 CA GLY A 42 3.689 0.479 -1.273 1.00 0.00 C ATOM 670 C GLY A 42 2.807 -0.724 -1.048 1.00 0.00 C ATOM 671 O GLY A 42 1.589 -0.673 -1.277 1.00 0.00 O ATOM 0 H GLY A 42 2.179 1.611 -0.350 1.00 0.00 H new ATOM 0 HA2 GLY A 42 3.809 0.644 -2.344 1.00 0.00 H new ATOM 0 HA3 GLY A 42 4.681 0.281 -0.868 1.00 0.00 H new ATOM 675 N LEU A 43 3.380 -1.809 -0.570 1.00 0.00 N ATOM 676 CA LEU A 43 2.649 -3.057 -0.405 1.00 0.00 C ATOM 677 C LEU A 43 1.775 -2.993 0.833 1.00 0.00 C ATOM 678 O LEU A 43 2.048 -2.216 1.755 1.00 0.00 O ATOM 679 CB LEU A 43 3.603 -4.250 -0.289 1.00 0.00 C ATOM 680 CG LEU A 43 4.350 -4.635 -1.567 1.00 0.00 C ATOM 681 CD1 LEU A 43 3.379 -4.856 -2.709 1.00 0.00 C ATOM 682 CD2 LEU A 43 5.384 -3.593 -1.953 1.00 0.00 C ATOM 0 H LEU A 43 4.358 -1.855 -0.285 1.00 0.00 H new ATOM 0 HA LEU A 43 2.026 -3.194 -1.289 1.00 0.00 H new ATOM 0 HB2 LEU A 43 4.337 -4.029 0.485 1.00 0.00 H new ATOM 0 HB3 LEU A 43 3.033 -5.115 0.050 1.00 0.00 H new ATOM 0 HG LEU A 43 4.877 -5.567 -1.364 1.00 0.00 H new ATOM 0 HD11 LEU A 43 3.931 -5.129 -3.608 1.00 0.00 H new ATOM 0 HD12 LEU A 43 2.689 -5.659 -2.449 1.00 0.00 H new ATOM 0 HD13 LEU A 43 2.818 -3.940 -2.892 1.00 0.00 H new ATOM 0 HD21 LEU A 43 5.892 -3.905 -2.866 1.00 0.00 H new ATOM 0 HD22 LEU A 43 4.891 -2.636 -2.121 1.00 0.00 H new ATOM 0 HD23 LEU A 43 6.113 -3.489 -1.150 1.00 0.00 H new ATOM 694 N LYS A 44 0.736 -3.819 0.854 1.00 0.00 N ATOM 695 CA LYS A 44 -0.175 -3.919 1.990 1.00 0.00 C ATOM 696 C LYS A 44 0.596 -4.140 3.294 1.00 0.00 C ATOM 697 O LYS A 44 0.423 -3.416 4.271 1.00 0.00 O ATOM 698 CB LYS A 44 -1.147 -5.094 1.747 1.00 0.00 C ATOM 699 CG LYS A 44 -1.987 -5.488 2.950 1.00 0.00 C ATOM 700 CD LYS A 44 -2.692 -6.795 2.671 1.00 0.00 C ATOM 701 CE LYS A 44 -3.342 -7.363 3.937 1.00 0.00 C ATOM 702 NZ LYS A 44 -3.972 -8.673 3.694 1.00 0.00 N ATOM 0 H LYS A 44 0.500 -4.441 0.081 1.00 0.00 H new ATOM 0 HA LYS A 44 -0.731 -2.986 2.084 1.00 0.00 H new ATOM 0 HB2 LYS A 44 -1.815 -4.831 0.927 1.00 0.00 H new ATOM 0 HB3 LYS A 44 -0.572 -5.962 1.424 1.00 0.00 H new ATOM 0 HG2 LYS A 44 -1.354 -5.586 3.832 1.00 0.00 H new ATOM 0 HG3 LYS A 44 -2.717 -4.709 3.167 1.00 0.00 H new ATOM 0 HD2 LYS A 44 -3.454 -6.643 1.906 1.00 0.00 H new ATOM 0 HD3 LYS A 44 -1.979 -7.516 2.272 1.00 0.00 H new ATOM 0 HE2 LYS A 44 -2.588 -7.463 4.718 1.00 0.00 H new ATOM 0 HE3 LYS A 44 -4.092 -6.663 4.305 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 -4.400 -9.021 4.576 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 -4.709 -8.574 2.967 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 -3.252 -9.349 3.368 1.00 0.00 H new ATOM 716 N LYS A 45 1.491 -5.117 3.278 1.00 0.00 N ATOM 717 CA LYS A 45 2.267 -5.477 4.447 1.00 0.00 C ATOM 718 C LYS A 45 3.171 -4.328 4.902 1.00 0.00 C ATOM 719 O LYS A 45 3.457 -4.191 6.083 1.00 0.00 O ATOM 720 CB LYS A 45 3.084 -6.746 4.165 1.00 0.00 C ATOM 721 CG LYS A 45 3.908 -6.715 2.866 1.00 0.00 C ATOM 722 CD LYS A 45 5.233 -5.982 3.027 1.00 0.00 C ATOM 723 CE LYS A 45 6.172 -6.706 3.988 1.00 0.00 C ATOM 724 NZ LYS A 45 7.485 -6.035 4.091 1.00 0.00 N ATOM 0 H LYS A 45 1.697 -5.680 2.453 1.00 0.00 H new ATOM 0 HA LYS A 45 1.575 -5.680 5.264 1.00 0.00 H new ATOM 0 HB2 LYS A 45 3.760 -6.918 5.002 1.00 0.00 H new ATOM 0 HB3 LYS A 45 2.403 -7.597 4.125 1.00 0.00 H new ATOM 0 HG2 LYS A 45 4.100 -7.737 2.538 1.00 0.00 H new ATOM 0 HG3 LYS A 45 3.324 -6.233 2.082 1.00 0.00 H new ATOM 0 HD2 LYS A 45 5.714 -5.885 2.054 1.00 0.00 H new ATOM 0 HD3 LYS A 45 5.047 -4.972 3.393 1.00 0.00 H new ATOM 0 HE2 LYS A 45 5.712 -6.756 4.975 1.00 0.00 H new ATOM 0 HE3 LYS A 45 6.315 -7.732 3.650 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 8.092 -6.559 4.753 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 7.936 -6.009 3.154 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 7.352 -5.064 4.438 1.00 0.00 H new ATOM 738 N ASP A 46 3.593 -3.504 3.960 1.00 0.00 N ATOM 739 CA ASP A 46 4.513 -2.407 4.228 1.00 0.00 C ATOM 740 C ASP A 46 3.808 -1.291 4.989 1.00 0.00 C ATOM 741 O ASP A 46 4.361 -0.739 5.934 1.00 0.00 O ATOM 742 CB ASP A 46 5.091 -1.903 2.915 1.00 0.00 C ATOM 743 CG ASP A 46 6.350 -1.061 3.101 1.00 0.00 C ATOM 744 OD1 ASP A 46 6.842 -0.939 4.246 1.00 0.00 O ATOM 745 OD2 ASP A 46 6.885 -0.533 2.090 1.00 0.00 O ATOM 0 H ASP A 46 3.308 -3.575 2.983 1.00 0.00 H new ATOM 0 HA ASP A 46 5.330 -2.763 4.855 1.00 0.00 H new ATOM 0 HB2 ASP A 46 5.322 -2.755 2.275 1.00 0.00 H new ATOM 0 HB3 ASP A 46 4.337 -1.310 2.397 1.00 0.00 H new ATOM 750 N CYS A 47 2.606 -0.966 4.562 1.00 0.00 N ATOM 751 CA CYS A 47 1.800 0.015 5.238 1.00 0.00 C ATOM 752 C CYS A 47 1.397 -0.478 6.622 1.00 0.00 C ATOM 753 O CYS A 47 1.387 0.288 7.591 1.00 0.00 O ATOM 754 CB CYS A 47 0.578 0.349 4.394 1.00 0.00 C ATOM 755 SG CYS A 47 0.990 1.038 2.774 1.00 0.00 S ATOM 0 H CYS A 47 2.166 -1.376 3.738 1.00 0.00 H new ATOM 0 HA CYS A 47 2.386 0.924 5.372 1.00 0.00 H new ATOM 0 HB2 CYS A 47 -0.017 -0.554 4.256 1.00 0.00 H new ATOM 0 HB3 CYS A 47 -0.045 1.061 4.936 1.00 0.00 H new ATOM 0 HG CYS A 47 1.883 1.972 2.914 1.00 0.00 H new ATOM 761 N LEU A 48 1.049 -1.756 6.707 1.00 0.00 N ATOM 762 CA LEU A 48 0.686 -2.387 7.969 1.00 0.00 C ATOM 763 C LEU A 48 1.843 -2.268 8.962 1.00 0.00 C ATOM 764 O LEU A 48 1.626 -1.976 10.143 1.00 0.00 O ATOM 765 CB LEU A 48 0.336 -3.854 7.761 1.00 0.00 C ATOM 766 CG LEU A 48 -0.896 -4.118 6.874 1.00 0.00 C ATOM 767 CD1 LEU A 48 -1.150 -5.604 6.757 1.00 0.00 C ATOM 768 CD2 LEU A 48 -2.119 -3.395 7.420 1.00 0.00 C ATOM 0 H LEU A 48 1.011 -2.383 5.904 1.00 0.00 H new ATOM 0 HA LEU A 48 -0.190 -1.876 8.368 1.00 0.00 H new ATOM 0 HB2 LEU A 48 1.196 -4.356 7.318 1.00 0.00 H new ATOM 0 HB3 LEU A 48 0.166 -4.312 8.736 1.00 0.00 H new ATOM 0 HG LEU A 48 -0.696 -3.727 5.877 1.00 0.00 H new ATOM 0 HD11 LEU A 48 -2.023 -5.775 6.128 1.00 0.00 H new ATOM 0 HD12 LEU A 48 -0.281 -6.088 6.311 1.00 0.00 H new ATOM 0 HD13 LEU A 48 -1.329 -6.022 7.748 1.00 0.00 H new ATOM 0 HD21 LEU A 48 -2.977 -3.596 6.778 1.00 0.00 H new ATOM 0 HD22 LEU A 48 -2.330 -3.749 8.429 1.00 0.00 H new ATOM 0 HD23 LEU A 48 -1.927 -2.322 7.444 1.00 0.00 H new ATOM 780 N ALA A 49 3.060 -2.496 8.475 1.00 0.00 N ATOM 781 CA ALA A 49 4.255 -2.371 9.292 1.00 0.00 C ATOM 782 C ALA A 49 4.343 -0.993 9.942 1.00 0.00 C ATOM 783 O ALA A 49 4.629 -0.890 11.132 1.00 0.00 O ATOM 784 CB ALA A 49 5.501 -2.629 8.462 1.00 0.00 C ATOM 0 H ALA A 49 3.241 -2.770 7.509 1.00 0.00 H new ATOM 0 HA ALA A 49 4.191 -3.120 10.082 1.00 0.00 H new ATOM 0 HB1 ALA A 49 6.385 -2.531 9.092 1.00 0.00 H new ATOM 0 HB2 ALA A 49 5.461 -3.637 8.049 1.00 0.00 H new ATOM 0 HB3 ALA A 49 5.553 -1.905 7.649 1.00 0.00 H new ATOM 790 N TYR A 50 4.080 0.040 9.147 1.00 0.00 N ATOM 791 CA TYR A 50 4.090 1.401 9.662 1.00 0.00 C ATOM 792 C TYR A 50 3.007 1.615 10.736 1.00 0.00 C ATOM 793 O TYR A 50 3.201 2.387 11.671 1.00 0.00 O ATOM 794 CB TYR A 50 3.890 2.394 8.509 1.00 0.00 C ATOM 795 CG TYR A 50 3.879 3.842 8.971 1.00 0.00 C ATOM 796 CD1 TYR A 50 5.056 4.499 9.289 1.00 0.00 C ATOM 797 CD2 TYR A 50 2.669 4.543 9.098 1.00 0.00 C ATOM 798 CE1 TYR A 50 5.036 5.818 9.723 1.00 0.00 C ATOM 799 CE2 TYR A 50 2.650 5.850 9.521 1.00 0.00 C ATOM 800 CZ TYR A 50 3.835 6.491 9.838 1.00 0.00 C ATOM 801 OH TYR A 50 3.812 7.799 10.260 1.00 0.00 O ATOM 0 H TYR A 50 3.860 -0.040 8.154 1.00 0.00 H new ATOM 0 HA TYR A 50 5.058 1.573 10.132 1.00 0.00 H new ATOM 0 HB2 TYR A 50 4.686 2.258 7.777 1.00 0.00 H new ATOM 0 HB3 TYR A 50 2.950 2.172 8.004 1.00 0.00 H new ATOM 0 HD1 TYR A 50 5.999 3.980 9.199 1.00 0.00 H new ATOM 0 HD2 TYR A 50 1.740 4.047 8.860 1.00 0.00 H new ATOM 0 HE1 TYR A 50 5.960 6.318 9.971 1.00 0.00 H new ATOM 0 HE2 TYR A 50 1.711 6.377 9.606 1.00 0.00 H new ATOM 0 HH TYR A 50 2.886 8.119 10.283 1.00 0.00 H new ATOM 811 N ILE A 51 1.886 0.937 10.590 1.00 0.00 N ATOM 812 CA ILE A 51 0.778 1.089 11.541 1.00 0.00 C ATOM 813 C ILE A 51 1.154 0.487 12.886 1.00 0.00 C ATOM 814 O ILE A 51 0.733 0.957 13.939 1.00 0.00 O ATOM 815 CB ILE A 51 -0.511 0.398 11.046 1.00 0.00 C ATOM 816 CG1 ILE A 51 -0.821 0.782 9.594 1.00 0.00 C ATOM 817 CG2 ILE A 51 -1.687 0.782 11.932 1.00 0.00 C ATOM 818 CD1 ILE A 51 -0.879 2.266 9.316 1.00 0.00 C ATOM 0 H ILE A 51 1.709 0.278 9.832 1.00 0.00 H new ATOM 0 HA ILE A 51 0.589 2.158 11.636 1.00 0.00 H new ATOM 0 HB ILE A 51 -0.352 -0.679 11.096 1.00 0.00 H new ATOM 0 HG12 ILE A 51 -0.063 0.338 8.949 1.00 0.00 H new ATOM 0 HG13 ILE A 51 -1.777 0.339 9.315 1.00 0.00 H new ATOM 0 HG21 ILE A 51 -2.590 0.288 11.572 1.00 0.00 H new ATOM 0 HG22 ILE A 51 -1.487 0.471 12.957 1.00 0.00 H new ATOM 0 HG23 ILE A 51 -1.828 1.862 11.902 1.00 0.00 H new ATOM 0 HD11 ILE A 51 -1.104 2.430 8.262 1.00 0.00 H new ATOM 0 HD12 ILE A 51 -1.658 2.721 9.929 1.00 0.00 H new ATOM 0 HD13 ILE A 51 0.083 2.719 9.556 1.00 0.00 H new ATOM 830 N GLU A 52 1.921 -0.587 12.832 1.00 0.00 N ATOM 831 CA GLU A 52 2.431 -1.224 14.025 1.00 0.00 C ATOM 832 C GLU A 52 3.303 -0.253 14.837 1.00 0.00 C ATOM 833 O GLU A 52 3.306 -0.303 16.073 1.00 0.00 O ATOM 834 CB GLU A 52 3.218 -2.465 13.662 1.00 0.00 C ATOM 835 CG GLU A 52 3.329 -3.466 14.799 1.00 0.00 C ATOM 836 CD GLU A 52 1.990 -4.063 15.151 1.00 0.00 C ATOM 837 OE1 GLU A 52 1.262 -3.482 15.983 1.00 0.00 O ATOM 838 OE2 GLU A 52 1.635 -5.117 14.590 1.00 0.00 O ATOM 0 H GLU A 52 2.205 -1.038 11.962 1.00 0.00 H new ATOM 0 HA GLU A 52 1.583 -1.516 14.645 1.00 0.00 H new ATOM 0 HB2 GLU A 52 2.745 -2.949 12.808 1.00 0.00 H new ATOM 0 HB3 GLU A 52 4.220 -2.171 13.348 1.00 0.00 H new ATOM 0 HG2 GLU A 52 4.019 -4.261 14.517 1.00 0.00 H new ATOM 0 HG3 GLU A 52 3.750 -2.975 15.676 1.00 0.00 H new ATOM 845 N GLU A 53 4.037 0.607 14.125 1.00 0.00 N ATOM 846 CA GLU A 53 5.028 1.508 14.732 1.00 0.00 C ATOM 847 C GLU A 53 4.522 2.285 15.948 1.00 0.00 C ATOM 848 O GLU A 53 5.089 2.122 17.031 1.00 0.00 O ATOM 849 CB GLU A 53 5.591 2.453 13.689 1.00 0.00 C ATOM 850 CG GLU A 53 6.379 1.745 12.609 1.00 0.00 C ATOM 851 CD GLU A 53 7.639 1.094 13.151 1.00 0.00 C ATOM 852 OE1 GLU A 53 8.680 1.767 13.182 1.00 0.00 O ATOM 853 OE2 GLU A 53 7.593 -0.081 13.557 1.00 0.00 O ATOM 0 H GLU A 53 3.963 0.700 13.112 1.00 0.00 H new ATOM 0 HA GLU A 53 5.818 0.861 15.113 1.00 0.00 H new ATOM 0 HB2 GLU A 53 4.772 3.006 13.229 1.00 0.00 H new ATOM 0 HB3 GLU A 53 6.234 3.184 14.179 1.00 0.00 H new ATOM 0 HG2 GLU A 53 5.752 0.985 12.143 1.00 0.00 H new ATOM 0 HG3 GLU A 53 6.647 2.459 11.830 1.00 0.00 H new ATOM 860 N VAL A 54 3.505 3.162 15.842 1.00 0.00 N ATOM 861 CA VAL A 54 2.808 3.488 14.592 1.00 0.00 C ATOM 862 C VAL A 54 3.319 4.807 13.998 1.00 0.00 C ATOM 863 O VAL A 54 3.495 4.936 12.774 1.00 0.00 O ATOM 864 CB VAL A 54 1.276 3.604 14.822 1.00 0.00 C ATOM 865 CG1 VAL A 54 0.975 4.449 16.049 1.00 0.00 C ATOM 866 CG2 VAL A 54 0.582 4.190 13.597 1.00 0.00 C ATOM 0 H VAL A 54 3.140 3.673 16.645 1.00 0.00 H new ATOM 0 HA VAL A 54 3.011 2.676 13.894 1.00 0.00 H new ATOM 0 HB VAL A 54 0.889 2.599 14.989 1.00 0.00 H new ATOM 0 HG11 VAL A 54 -0.104 4.516 16.189 1.00 0.00 H new ATOM 0 HG12 VAL A 54 1.427 3.989 16.928 1.00 0.00 H new ATOM 0 HG13 VAL A 54 1.385 5.449 15.911 1.00 0.00 H new ATOM 0 HG21 VAL A 54 -0.489 4.260 13.785 1.00 0.00 H new ATOM 0 HG22 VAL A 54 0.981 5.184 13.394 1.00 0.00 H new ATOM 0 HG23 VAL A 54 0.758 3.545 12.736 1.00 0.00 H new