USER MOD reduce.3.24.130724 H: found=0, std=0, add=347, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 348 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 34 SER OG : rot 150:sc= -1.35! USER MOD Set 1.2: A 41 GLN :FLIP amide:sc= -1.48 F(o=-4.6,f=-2.8) USER MOD Set 2.1: A 29 ASN : amide:sc= -0.0686 X(o=-0.14,f=0) USER MOD Set 2.2: A 33 GLN : amide:sc= -0.0689 X(o=-0.14,f=0) USER MOD Single : A 11 GLN :FLIP amide:sc= -0.0678 F(o=-0.61,f=-0.068) USER MOD Single : A 12 ASN :FLIP amide:sc= 1.41 F(o=0.21,f=1.4) USER MOD Single : A 19 HIS : no HD1:sc= -0.218 X(o=-0.22,f=-0.12) USER MOD Single : A 22 ASN : amide:sc= -1.32 X(o=-1.3,f=-1.7!) USER MOD Single : A 24 ASN : amide:sc= -0.108 X(o=-0.11,f=-0.36) USER MOD Single : A 27 GLN :FLIP amide:sc= -0.398 F(o=-0.91,f=-0.4) USER MOD Single : A 36 LYS NZ :NH3+ -146:sc= -0.225 (180deg=-1.08) USER MOD Single : A 40 SER OG : rot -26:sc= 0.351 USER MOD Single : A 42 SER OG : rot -93:sc= 0.855 USER MOD Single : A 44 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 50 LYS NZ :NH3+ -138:sc= -0.771 (180deg=-2.67!) USER MOD Single : A 51 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 ASN : amide:sc= -2.85 K(o=-2.9,f=-4.1!) USER MOD ----------------------------------------------------------------- ATOM 181 N GLN A 11 89.273 1.033 1.034 1.00 0.00 N ATOM 182 CA GLN A 11 89.482 1.744 -0.224 1.00 0.00 C ATOM 183 C GLN A 11 90.120 3.106 0.009 1.00 0.00 C ATOM 184 O GLN A 11 90.908 3.579 -0.810 1.00 0.00 O ATOM 185 CB GLN A 11 88.159 1.915 -0.969 1.00 0.00 C ATOM 186 CG GLN A 11 88.324 2.461 -2.377 1.00 0.00 C ATOM 187 CD GLN A 11 88.932 1.446 -3.326 1.00 0.00 C ATOM 188 OE1 GLN A 11 90.257 1.362 -3.332 1.00 0.00 O flip ATOM 189 NE2 GLN A 11 88.218 0.743 -4.042 1.00 0.00 N flip ATOM 0 HA GLN A 11 90.161 1.145 -0.831 1.00 0.00 H new ATOM 0 HB2 GLN A 11 87.652 0.952 -1.018 1.00 0.00 H new ATOM 0 HB3 GLN A 11 87.515 2.586 -0.401 1.00 0.00 H new ATOM 0 HG2 GLN A 11 87.352 2.773 -2.758 1.00 0.00 H new ATOM 0 HG3 GLN A 11 88.955 3.349 -2.347 1.00 0.00 H new ATOM 0 HE21 GLN A 11 87.203 0.842 -4.004 1.00 0.00 H new ATOM 0 HE22 GLN A 11 88.641 0.062 -4.673 1.00 0.00 H new ATOM 198 N ASN A 12 89.787 3.732 1.133 1.00 0.00 N ATOM 199 CA ASN A 12 90.341 5.038 1.461 1.00 0.00 C ATOM 200 C ASN A 12 91.861 4.986 1.398 1.00 0.00 C ATOM 201 O ASN A 12 92.515 5.946 0.975 1.00 0.00 O ATOM 202 CB ASN A 12 89.886 5.476 2.854 1.00 0.00 C ATOM 203 CG ASN A 12 90.412 6.845 3.233 1.00 0.00 C ATOM 204 OD1 ASN A 12 91.297 6.885 4.222 1.00 0.00 O flip ATOM 205 ND2 ASN A 12 90.029 7.856 2.644 1.00 0.00 N flip ATOM 0 H ASN A 12 89.140 3.358 1.827 1.00 0.00 H new ATOM 0 HA ASN A 12 89.979 5.765 0.734 1.00 0.00 H new ATOM 0 HB2 ASN A 12 88.797 5.486 2.890 1.00 0.00 H new ATOM 0 HB3 ASN A 12 90.223 4.745 3.589 1.00 0.00 H new ATOM 0 HD21 ASN A 12 89.347 7.779 1.889 1.00 0.00 H new ATOM 0 HD22 ASN A 12 90.394 8.771 2.911 1.00 0.00 H new ATOM 212 N ALA A 13 92.419 3.856 1.825 1.00 0.00 N ATOM 213 CA ALA A 13 93.860 3.676 1.820 1.00 0.00 C ATOM 214 C ALA A 13 94.435 3.928 0.433 1.00 0.00 C ATOM 215 O ALA A 13 95.504 4.506 0.303 1.00 0.00 O ATOM 216 CB ALA A 13 94.222 2.278 2.300 1.00 0.00 C ATOM 0 H ALA A 13 91.893 3.056 2.177 1.00 0.00 H new ATOM 0 HA ALA A 13 94.296 4.404 2.505 1.00 0.00 H new ATOM 0 HB1 ALA A 13 95.305 2.159 2.290 1.00 0.00 H new ATOM 0 HB2 ALA A 13 93.850 2.134 3.314 1.00 0.00 H new ATOM 0 HB3 ALA A 13 93.770 1.538 1.639 1.00 0.00 H new ATOM 222 N PHE A 14 93.737 3.468 -0.600 1.00 0.00 N ATOM 223 CA PHE A 14 94.202 3.621 -1.976 1.00 0.00 C ATOM 224 C PHE A 14 94.492 5.074 -2.324 1.00 0.00 C ATOM 225 O PHE A 14 95.594 5.409 -2.744 1.00 0.00 O ATOM 226 CB PHE A 14 93.121 3.090 -2.912 1.00 0.00 C ATOM 227 CG PHE A 14 93.484 3.109 -4.372 1.00 0.00 C ATOM 228 CD1 PHE A 14 94.751 2.744 -4.800 1.00 0.00 C ATOM 229 CD2 PHE A 14 92.544 3.482 -5.319 1.00 0.00 C ATOM 230 CE1 PHE A 14 95.071 2.753 -6.145 1.00 0.00 C ATOM 231 CE2 PHE A 14 92.858 3.496 -6.663 1.00 0.00 C ATOM 232 CZ PHE A 14 94.124 3.131 -7.077 1.00 0.00 C ATOM 0 H PHE A 14 92.844 2.984 -0.511 1.00 0.00 H new ATOM 0 HA PHE A 14 95.132 3.063 -2.087 1.00 0.00 H new ATOM 0 HB2 PHE A 14 92.883 2.066 -2.625 1.00 0.00 H new ATOM 0 HB3 PHE A 14 92.215 3.680 -2.770 1.00 0.00 H new ATOM 0 HD1 PHE A 14 95.496 2.450 -4.075 1.00 0.00 H new ATOM 0 HD2 PHE A 14 91.552 3.766 -5.001 1.00 0.00 H new ATOM 0 HE1 PHE A 14 96.061 2.465 -6.467 1.00 0.00 H new ATOM 0 HE2 PHE A 14 92.115 3.792 -7.389 1.00 0.00 H new ATOM 0 HZ PHE A 14 94.373 3.141 -8.128 1.00 0.00 H new ATOM 242 N TRP A 15 93.499 5.928 -2.156 1.00 0.00 N ATOM 243 CA TRP A 15 93.660 7.352 -2.469 1.00 0.00 C ATOM 244 C TRP A 15 94.747 7.986 -1.607 1.00 0.00 C ATOM 245 O TRP A 15 95.716 8.536 -2.119 1.00 0.00 O ATOM 246 CB TRP A 15 92.344 8.107 -2.277 1.00 0.00 C ATOM 247 CG TRP A 15 91.130 7.267 -2.521 1.00 0.00 C ATOM 248 CD1 TRP A 15 90.952 6.356 -3.521 1.00 0.00 C ATOM 249 CD2 TRP A 15 89.930 7.255 -1.743 1.00 0.00 C ATOM 250 NE1 TRP A 15 89.706 5.784 -3.419 1.00 0.00 N ATOM 251 CE2 TRP A 15 89.060 6.320 -2.333 1.00 0.00 C ATOM 252 CE3 TRP A 15 89.508 7.949 -0.605 1.00 0.00 C ATOM 253 CZ2 TRP A 15 87.790 6.061 -1.822 1.00 0.00 C ATOM 254 CZ3 TRP A 15 88.248 7.690 -0.098 1.00 0.00 C ATOM 255 CH2 TRP A 15 87.401 6.754 -0.706 1.00 0.00 C ATOM 0 H TRP A 15 92.575 5.671 -1.808 1.00 0.00 H new ATOM 0 HA TRP A 15 93.958 7.423 -3.515 1.00 0.00 H new ATOM 0 HB2 TRP A 15 92.305 8.500 -1.261 1.00 0.00 H new ATOM 0 HB3 TRP A 15 92.324 8.963 -2.951 1.00 0.00 H new ATOM 0 HD1 TRP A 15 91.682 6.119 -4.281 1.00 0.00 H new ATOM 0 HE1 TRP A 15 89.324 5.077 -4.047 1.00 0.00 H new ATOM 0 HE3 TRP A 15 90.154 8.673 -0.131 1.00 0.00 H new ATOM 0 HZ2 TRP A 15 87.136 5.340 -2.289 1.00 0.00 H new ATOM 0 HZ3 TRP A 15 87.911 8.218 0.782 1.00 0.00 H new ATOM 0 HH2 TRP A 15 86.422 6.575 -0.287 1.00 0.00 H new ATOM 266 N GLU A 16 94.581 7.888 -0.296 1.00 0.00 N ATOM 267 CA GLU A 16 95.546 8.433 0.661 1.00 0.00 C ATOM 268 C GLU A 16 96.947 7.845 0.437 1.00 0.00 C ATOM 269 O GLU A 16 97.967 8.491 0.714 1.00 0.00 O ATOM 270 CB GLU A 16 95.083 8.150 2.092 1.00 0.00 C ATOM 271 CG GLU A 16 94.429 9.343 2.771 1.00 0.00 C ATOM 272 CD GLU A 16 92.943 9.437 2.486 1.00 0.00 C ATOM 273 OE1 GLU A 16 92.561 9.372 1.299 1.00 0.00 O ATOM 274 OE2 GLU A 16 92.160 9.577 3.450 1.00 0.00 O ATOM 0 H GLU A 16 93.779 7.431 0.138 1.00 0.00 H new ATOM 0 HA GLU A 16 95.603 9.510 0.506 1.00 0.00 H new ATOM 0 HB2 GLU A 16 94.377 7.319 2.078 1.00 0.00 H new ATOM 0 HB3 GLU A 16 95.940 7.831 2.685 1.00 0.00 H new ATOM 0 HG2 GLU A 16 94.584 9.273 3.848 1.00 0.00 H new ATOM 0 HG3 GLU A 16 94.917 10.258 2.437 1.00 0.00 H new ATOM 281 N ILE A 17 96.967 6.648 -0.145 1.00 0.00 N ATOM 282 CA ILE A 17 98.214 5.968 -0.489 1.00 0.00 C ATOM 283 C ILE A 17 98.806 6.570 -1.757 1.00 0.00 C ATOM 284 O ILE A 17 99.985 6.910 -1.803 1.00 0.00 O ATOM 285 CB ILE A 17 98.024 4.439 -0.664 1.00 0.00 C ATOM 286 CG1 ILE A 17 97.975 3.755 0.703 1.00 0.00 C ATOM 287 CG2 ILE A 17 99.146 3.838 -1.503 1.00 0.00 C ATOM 288 CD1 ILE A 17 97.258 2.422 0.685 1.00 0.00 C ATOM 0 H ILE A 17 96.126 6.125 -0.390 1.00 0.00 H new ATOM 0 HA ILE A 17 98.902 6.115 0.343 1.00 0.00 H new ATOM 0 HB ILE A 17 97.081 4.274 -1.185 1.00 0.00 H new ATOM 0 HG12 ILE A 17 98.993 3.606 1.063 1.00 0.00 H new ATOM 0 HG13 ILE A 17 97.479 4.416 1.414 1.00 0.00 H new ATOM 0 HG21 ILE A 17 98.986 2.765 -1.609 1.00 0.00 H new ATOM 0 HG22 ILE A 17 99.152 4.303 -2.489 1.00 0.00 H new ATOM 0 HG23 ILE A 17 100.103 4.016 -1.012 1.00 0.00 H new ATOM 0 HD11 ILE A 17 97.261 1.994 1.687 1.00 0.00 H new ATOM 0 HD12 ILE A 17 96.229 2.567 0.355 1.00 0.00 H new ATOM 0 HD13 ILE A 17 97.767 1.744 -0.001 1.00 0.00 H new ATOM 300 N LEU A 18 97.965 6.690 -2.781 1.00 0.00 N ATOM 301 CA LEU A 18 98.370 7.243 -4.068 1.00 0.00 C ATOM 302 C LEU A 18 98.576 8.745 -3.972 1.00 0.00 C ATOM 303 O LEU A 18 99.410 9.313 -4.677 1.00 0.00 O ATOM 304 CB LEU A 18 97.309 6.937 -5.128 1.00 0.00 C ATOM 305 CG LEU A 18 97.498 5.619 -5.873 1.00 0.00 C ATOM 306 CD1 LEU A 18 98.905 5.523 -6.447 1.00 0.00 C ATOM 307 CD2 LEU A 18 97.212 4.458 -4.940 1.00 0.00 C ATOM 0 H LEU A 18 96.986 6.407 -2.741 1.00 0.00 H new ATOM 0 HA LEU A 18 99.314 6.780 -4.354 1.00 0.00 H new ATOM 0 HB2 LEU A 18 96.330 6.928 -4.648 1.00 0.00 H new ATOM 0 HB3 LEU A 18 97.300 7.749 -5.855 1.00 0.00 H new ATOM 0 HG LEU A 18 96.796 5.579 -6.706 1.00 0.00 H new ATOM 0 HD11 LEU A 18 99.019 4.576 -6.974 1.00 0.00 H new ATOM 0 HD12 LEU A 18 99.072 6.347 -7.141 1.00 0.00 H new ATOM 0 HD13 LEU A 18 99.633 5.577 -5.637 1.00 0.00 H new ATOM 0 HD21 LEU A 18 97.348 3.519 -5.476 1.00 0.00 H new ATOM 0 HD22 LEU A 18 97.897 4.495 -4.093 1.00 0.00 H new ATOM 0 HD23 LEU A 18 96.185 4.525 -4.580 1.00 0.00 H new ATOM 319 N HIS A 19 97.826 9.383 -3.086 1.00 0.00 N ATOM 320 CA HIS A 19 97.947 10.813 -2.896 1.00 0.00 C ATOM 321 C HIS A 19 99.283 11.127 -2.253 1.00 0.00 C ATOM 322 O HIS A 19 100.124 11.786 -2.863 1.00 0.00 O ATOM 323 CB HIS A 19 96.807 11.348 -2.028 1.00 0.00 C ATOM 324 CG HIS A 19 96.389 12.739 -2.393 1.00 0.00 C ATOM 325 ND1 HIS A 19 95.343 13.400 -1.782 1.00 0.00 N ATOM 326 CD2 HIS A 19 96.886 13.597 -3.315 1.00 0.00 C ATOM 327 CE1 HIS A 19 95.215 14.603 -2.313 1.00 0.00 C ATOM 328 NE2 HIS A 19 96.139 14.747 -3.244 1.00 0.00 N ATOM 0 H HIS A 19 97.131 8.932 -2.491 1.00 0.00 H new ATOM 0 HA HIS A 19 97.888 11.300 -3.869 1.00 0.00 H new ATOM 0 HB2 HIS A 19 95.948 10.683 -2.117 1.00 0.00 H new ATOM 0 HB3 HIS A 19 97.116 11.331 -0.983 1.00 0.00 H new ATOM 0 HD2 HIS A 19 97.715 13.412 -3.982 1.00 0.00 H new ATOM 0 HE1 HIS A 19 94.479 15.343 -2.033 1.00 0.00 H new ATOM 0 HE2 HIS A 19 96.276 15.579 -3.818 1.00 0.00 H new ATOM 337 N LEU A 20 99.471 10.641 -1.017 1.00 0.00 N ATOM 338 CA LEU A 20 100.715 10.855 -0.271 1.00 0.00 C ATOM 339 C LEU A 20 101.560 11.993 -0.867 1.00 0.00 C ATOM 340 O LEU A 20 102.734 11.801 -1.241 1.00 0.00 O ATOM 341 CB LEU A 20 101.505 9.549 -0.233 1.00 0.00 C ATOM 342 CG LEU A 20 101.190 8.646 0.963 1.00 0.00 C ATOM 343 CD1 LEU A 20 102.110 7.437 0.984 1.00 0.00 C ATOM 344 CD2 LEU A 20 101.297 9.424 2.267 1.00 0.00 C ATOM 0 H LEU A 20 98.772 10.095 -0.513 1.00 0.00 H new ATOM 0 HA LEU A 20 100.460 11.159 0.744 1.00 0.00 H new ATOM 0 HB2 LEU A 20 101.309 8.995 -1.151 1.00 0.00 H new ATOM 0 HB3 LEU A 20 102.569 9.784 -0.223 1.00 0.00 H new ATOM 0 HG LEU A 20 100.165 8.291 0.859 1.00 0.00 H new ATOM 0 HD11 LEU A 20 101.868 6.810 1.842 1.00 0.00 H new ATOM 0 HD12 LEU A 20 101.978 6.863 0.067 1.00 0.00 H new ATOM 0 HD13 LEU A 20 103.146 7.769 1.058 1.00 0.00 H new ATOM 0 HD21 LEU A 20 101.069 8.764 3.104 1.00 0.00 H new ATOM 0 HD22 LEU A 20 102.309 9.813 2.377 1.00 0.00 H new ATOM 0 HD23 LEU A 20 100.589 10.253 2.255 1.00 0.00 H new ATOM 356 N PRO A 21 100.968 13.207 -0.959 1.00 0.00 N ATOM 357 CA PRO A 21 101.644 14.379 -1.514 1.00 0.00 C ATOM 358 C PRO A 21 103.074 14.514 -1.025 1.00 0.00 C ATOM 359 O PRO A 21 103.320 15.156 -0.005 1.00 0.00 O ATOM 360 CB PRO A 21 100.792 15.545 -1.013 1.00 0.00 C ATOM 361 CG PRO A 21 99.420 14.981 -0.896 1.00 0.00 C ATOM 362 CD PRO A 21 99.590 13.531 -0.519 1.00 0.00 C ATOM 0 HA PRO A 21 101.725 14.326 -2.600 1.00 0.00 H new ATOM 0 HB2 PRO A 21 101.152 15.916 -0.053 1.00 0.00 H new ATOM 0 HB3 PRO A 21 100.818 16.384 -1.709 1.00 0.00 H new ATOM 0 HG2 PRO A 21 98.843 15.514 -0.140 1.00 0.00 H new ATOM 0 HG3 PRO A 21 98.878 15.077 -1.837 1.00 0.00 H new ATOM 0 HD2 PRO A 21 99.467 13.380 0.554 1.00 0.00 H new ATOM 0 HD3 PRO A 21 98.853 12.900 -1.016 1.00 0.00 H new ATOM 370 N ASN A 22 104.008 13.922 -1.780 1.00 0.00 N ATOM 371 CA ASN A 22 105.441 13.967 -1.472 1.00 0.00 C ATOM 372 C ASN A 22 106.039 12.580 -1.572 1.00 0.00 C ATOM 373 O ASN A 22 106.980 12.351 -2.333 1.00 0.00 O ATOM 374 CB ASN A 22 105.737 14.535 -0.075 1.00 0.00 C ATOM 375 CG ASN A 22 105.939 16.038 -0.091 1.00 0.00 C ATOM 376 OD1 ASN A 22 105.080 16.790 -0.555 1.00 0.00 O ATOM 377 ND2 ASN A 22 107.087 16.482 0.415 1.00 0.00 N ATOM 0 H ASN A 22 103.789 13.396 -2.626 1.00 0.00 H new ATOM 0 HA ASN A 22 105.892 14.636 -2.205 1.00 0.00 H new ATOM 0 HB2 ASN A 22 104.914 14.289 0.596 1.00 0.00 H new ATOM 0 HB3 ASN A 22 106.630 14.056 0.327 1.00 0.00 H new ATOM 0 HD21 ASN A 22 107.285 17.483 0.429 1.00 0.00 H new ATOM 0 HD22 ASN A 22 107.769 15.822 0.788 1.00 0.00 H new ATOM 384 N LEU A 23 105.514 11.665 -0.764 1.00 0.00 N ATOM 385 CA LEU A 23 106.021 10.298 -0.719 1.00 0.00 C ATOM 386 C LEU A 23 106.424 9.795 -2.096 1.00 0.00 C ATOM 387 O LEU A 23 105.896 10.242 -3.114 1.00 0.00 O ATOM 388 CB LEU A 23 104.980 9.361 -0.117 1.00 0.00 C ATOM 389 CG LEU A 23 105.510 7.976 0.261 1.00 0.00 C ATOM 390 CD1 LEU A 23 104.991 7.544 1.623 1.00 0.00 C ATOM 391 CD2 LEU A 23 105.130 6.960 -0.801 1.00 0.00 C ATOM 0 H LEU A 23 104.736 11.846 -0.130 1.00 0.00 H new ATOM 0 HA LEU A 23 106.911 10.308 -0.089 1.00 0.00 H new ATOM 0 HB2 LEU A 23 104.560 9.830 0.773 1.00 0.00 H new ATOM 0 HB3 LEU A 23 104.164 9.241 -0.829 1.00 0.00 H new ATOM 0 HG LEU A 23 106.597 8.032 0.320 1.00 0.00 H new ATOM 0 HD11 LEU A 23 105.384 6.557 1.866 1.00 0.00 H new ATOM 0 HD12 LEU A 23 105.315 8.259 2.379 1.00 0.00 H new ATOM 0 HD13 LEU A 23 103.902 7.506 1.602 1.00 0.00 H new ATOM 0 HD21 LEU A 23 105.513 5.979 -0.520 1.00 0.00 H new ATOM 0 HD22 LEU A 23 104.045 6.914 -0.889 1.00 0.00 H new ATOM 0 HD23 LEU A 23 105.559 7.256 -1.758 1.00 0.00 H new ATOM 403 N ASN A 24 107.339 8.834 -2.115 1.00 0.00 N ATOM 404 CA ASN A 24 107.773 8.249 -3.371 1.00 0.00 C ATOM 405 C ASN A 24 106.581 7.549 -4.002 1.00 0.00 C ATOM 406 O ASN A 24 106.053 6.589 -3.439 1.00 0.00 O ATOM 407 CB ASN A 24 108.925 7.261 -3.150 1.00 0.00 C ATOM 408 CG ASN A 24 110.119 7.548 -4.042 1.00 0.00 C ATOM 409 OD1 ASN A 24 110.509 8.702 -4.225 1.00 0.00 O ATOM 410 ND2 ASN A 24 110.706 6.496 -4.604 1.00 0.00 N ATOM 0 H ASN A 24 107.789 8.449 -1.284 1.00 0.00 H new ATOM 0 HA ASN A 24 108.143 9.032 -4.033 1.00 0.00 H new ATOM 0 HB2 ASN A 24 109.238 7.301 -2.107 1.00 0.00 H new ATOM 0 HB3 ASN A 24 108.571 6.247 -3.338 1.00 0.00 H new ATOM 0 HD21 ASN A 24 111.513 6.628 -5.214 1.00 0.00 H new ATOM 0 HD22 ASN A 24 110.350 5.557 -4.425 1.00 0.00 H new ATOM 417 N GLU A 25 106.137 8.024 -5.161 1.00 0.00 N ATOM 418 CA GLU A 25 104.994 7.420 -5.825 1.00 0.00 C ATOM 419 C GLU A 25 105.283 5.951 -6.142 1.00 0.00 C ATOM 420 O GLU A 25 104.373 5.124 -6.204 1.00 0.00 O ATOM 421 CB GLU A 25 104.641 8.229 -7.071 1.00 0.00 C ATOM 422 CG GLU A 25 105.638 8.076 -8.208 1.00 0.00 C ATOM 423 CD GLU A 25 106.817 9.019 -8.076 1.00 0.00 C ATOM 424 OE1 GLU A 25 106.616 10.243 -8.222 1.00 0.00 O ATOM 425 OE2 GLU A 25 107.940 8.534 -7.825 1.00 0.00 O ATOM 0 H GLU A 25 106.548 8.817 -5.654 1.00 0.00 H new ATOM 0 HA GLU A 25 104.127 7.437 -5.165 1.00 0.00 H new ATOM 0 HB2 GLU A 25 103.655 7.925 -7.422 1.00 0.00 H new ATOM 0 HB3 GLU A 25 104.572 9.283 -6.801 1.00 0.00 H new ATOM 0 HG2 GLU A 25 106.000 7.048 -8.234 1.00 0.00 H new ATOM 0 HG3 GLU A 25 105.134 8.260 -9.157 1.00 0.00 H new ATOM 432 N GLU A 26 106.569 5.631 -6.277 1.00 0.00 N ATOM 433 CA GLU A 26 107.015 4.259 -6.512 1.00 0.00 C ATOM 434 C GLU A 26 106.838 3.454 -5.221 1.00 0.00 C ATOM 435 O GLU A 26 106.555 2.250 -5.237 1.00 0.00 O ATOM 436 CB GLU A 26 108.482 4.235 -6.956 1.00 0.00 C ATOM 437 CG GLU A 26 108.996 2.840 -7.281 1.00 0.00 C ATOM 438 CD GLU A 26 109.281 2.647 -8.759 1.00 0.00 C ATOM 439 OE1 GLU A 26 108.320 2.656 -9.555 1.00 0.00 O ATOM 440 OE2 GLU A 26 110.467 2.484 -9.118 1.00 0.00 O ATOM 0 H GLU A 26 107.327 6.311 -6.227 1.00 0.00 H new ATOM 0 HA GLU A 26 106.417 3.816 -7.308 1.00 0.00 H new ATOM 0 HB2 GLU A 26 108.598 4.870 -7.834 1.00 0.00 H new ATOM 0 HB3 GLU A 26 109.099 4.666 -6.168 1.00 0.00 H new ATOM 0 HG2 GLU A 26 109.907 2.652 -6.713 1.00 0.00 H new ATOM 0 HG3 GLU A 26 108.261 2.103 -6.958 1.00 0.00 H new ATOM 447 N GLN A 27 106.908 4.181 -4.106 1.00 0.00 N ATOM 448 CA GLN A 27 106.671 3.605 -2.793 1.00 0.00 C ATOM 449 C GLN A 27 105.170 3.400 -2.649 1.00 0.00 C ATOM 450 O GLN A 27 104.704 2.382 -2.132 1.00 0.00 O ATOM 451 CB GLN A 27 107.213 4.509 -1.684 1.00 0.00 C ATOM 452 CG GLN A 27 108.518 4.016 -1.080 1.00 0.00 C ATOM 453 CD GLN A 27 108.412 2.609 -0.525 1.00 0.00 C ATOM 454 OE1 GLN A 27 107.469 2.402 0.387 1.00 0.00 O flip ATOM 455 NE2 GLN A 27 109.168 1.717 -0.913 1.00 0.00 N flip ATOM 0 H GLN A 27 107.129 5.177 -4.092 1.00 0.00 H new ATOM 0 HA GLN A 27 107.194 2.654 -2.699 1.00 0.00 H new ATOM 0 HB2 GLN A 27 107.364 5.511 -2.085 1.00 0.00 H new ATOM 0 HB3 GLN A 27 106.465 4.590 -0.895 1.00 0.00 H new ATOM 0 HG2 GLN A 27 109.299 4.044 -1.840 1.00 0.00 H new ATOM 0 HG3 GLN A 27 108.824 4.694 -0.283 1.00 0.00 H new ATOM 0 HE21 GLN A 27 109.879 1.921 -1.616 1.00 0.00 H new ATOM 0 HE22 GLN A 27 109.083 0.775 -0.531 1.00 0.00 H new ATOM 464 N ARG A 28 104.418 4.379 -3.160 1.00 0.00 N ATOM 465 CA ARG A 28 102.966 4.319 -3.147 1.00 0.00 C ATOM 466 C ARG A 28 102.520 3.081 -3.908 1.00 0.00 C ATOM 467 O ARG A 28 101.773 2.255 -3.388 1.00 0.00 O ATOM 468 CB ARG A 28 102.359 5.573 -3.790 1.00 0.00 C ATOM 469 CG ARG A 28 102.721 6.870 -3.082 1.00 0.00 C ATOM 470 CD ARG A 28 101.787 8.008 -3.473 1.00 0.00 C ATOM 471 NE ARG A 28 102.185 8.649 -4.722 1.00 0.00 N ATOM 472 CZ ARG A 28 102.379 9.961 -4.867 1.00 0.00 C ATOM 473 NH1 ARG A 28 102.275 10.783 -3.828 1.00 0.00 N ATOM 474 NH2 ARG A 28 102.685 10.453 -6.058 1.00 0.00 N ATOM 0 H ARG A 28 104.799 5.223 -3.588 1.00 0.00 H new ATOM 0 HA ARG A 28 102.621 4.270 -2.114 1.00 0.00 H new ATOM 0 HB2 ARG A 28 102.689 5.633 -4.827 1.00 0.00 H new ATOM 0 HB3 ARG A 28 101.274 5.471 -3.807 1.00 0.00 H new ATOM 0 HG2 ARG A 28 102.678 6.719 -2.003 1.00 0.00 H new ATOM 0 HG3 ARG A 28 103.748 7.143 -3.326 1.00 0.00 H new ATOM 0 HD2 ARG A 28 100.772 7.624 -3.572 1.00 0.00 H new ATOM 0 HD3 ARG A 28 101.770 8.751 -2.676 1.00 0.00 H new ATOM 0 HE ARG A 28 102.324 8.054 -5.539 1.00 0.00 H new ATOM 0 HH11 ARG A 28 102.044 10.413 -2.906 1.00 0.00 H new ATOM 0 HH12 ARG A 28 102.426 11.784 -3.953 1.00 0.00 H new ATOM 0 HH21 ARG A 28 102.772 9.829 -6.861 1.00 0.00 H new ATOM 0 HH22 ARG A 28 102.834 11.456 -6.173 1.00 0.00 H new ATOM 488 N ASN A 29 103.006 2.947 -5.144 1.00 0.00 N ATOM 489 CA ASN A 29 102.681 1.796 -5.977 1.00 0.00 C ATOM 490 C ASN A 29 102.923 0.508 -5.204 1.00 0.00 C ATOM 491 O ASN A 29 102.048 -0.356 -5.126 1.00 0.00 O ATOM 492 CB ASN A 29 103.525 1.811 -7.253 1.00 0.00 C ATOM 493 CG ASN A 29 102.756 1.309 -8.458 1.00 0.00 C ATOM 494 OD1 ASN A 29 102.322 2.091 -9.304 1.00 0.00 O ATOM 495 ND2 ASN A 29 102.582 -0.004 -8.539 1.00 0.00 N ATOM 0 H ASN A 29 103.627 3.624 -5.587 1.00 0.00 H new ATOM 0 HA ASN A 29 101.628 1.849 -6.254 1.00 0.00 H new ATOM 0 HB2 ASN A 29 103.873 2.826 -7.444 1.00 0.00 H new ATOM 0 HB3 ASN A 29 104.411 1.193 -7.107 1.00 0.00 H new ATOM 0 HD21 ASN A 29 102.071 -0.403 -9.326 1.00 0.00 H new ATOM 0 HD22 ASN A 29 102.960 -0.614 -7.814 1.00 0.00 H new ATOM 502 N GLY A 30 104.112 0.391 -4.613 1.00 0.00 N ATOM 503 CA GLY A 30 104.426 -0.792 -3.834 1.00 0.00 C ATOM 504 C GLY A 30 103.393 -1.039 -2.750 1.00 0.00 C ATOM 505 O GLY A 30 103.052 -2.186 -2.446 1.00 0.00 O ATOM 0 H GLY A 30 104.855 1.088 -4.660 1.00 0.00 H new ATOM 0 HA2 GLY A 30 104.477 -1.659 -4.493 1.00 0.00 H new ATOM 0 HA3 GLY A 30 105.410 -0.678 -3.380 1.00 0.00 H new ATOM 509 N PHE A 31 102.880 0.049 -2.181 1.00 0.00 N ATOM 510 CA PHE A 31 101.864 -0.033 -1.137 1.00 0.00 C ATOM 511 C PHE A 31 100.552 -0.571 -1.708 1.00 0.00 C ATOM 512 O PHE A 31 99.834 -1.320 -1.045 1.00 0.00 O ATOM 513 CB PHE A 31 101.638 1.345 -0.503 1.00 0.00 C ATOM 514 CG PHE A 31 102.654 1.701 0.546 1.00 0.00 C ATOM 515 CD1 PHE A 31 103.021 0.778 1.510 1.00 0.00 C ATOM 516 CD2 PHE A 31 103.244 2.958 0.569 1.00 0.00 C ATOM 517 CE1 PHE A 31 103.955 1.097 2.476 1.00 0.00 C ATOM 518 CE2 PHE A 31 104.178 3.281 1.532 1.00 0.00 C ATOM 519 CZ PHE A 31 104.535 2.350 2.487 1.00 0.00 C ATOM 0 H PHE A 31 103.153 1.001 -2.427 1.00 0.00 H new ATOM 0 HA PHE A 31 102.216 -0.720 -0.367 1.00 0.00 H new ATOM 0 HB2 PHE A 31 101.656 2.103 -1.286 1.00 0.00 H new ATOM 0 HB3 PHE A 31 100.644 1.371 -0.057 1.00 0.00 H new ATOM 0 HD1 PHE A 31 102.571 -0.204 1.507 1.00 0.00 H new ATOM 0 HD2 PHE A 31 102.969 3.691 -0.175 1.00 0.00 H new ATOM 0 HE1 PHE A 31 104.232 0.367 3.222 1.00 0.00 H new ATOM 0 HE2 PHE A 31 104.630 4.262 1.539 1.00 0.00 H new ATOM 0 HZ PHE A 31 105.266 2.601 3.241 1.00 0.00 H new ATOM 529 N ILE A 32 100.246 -0.177 -2.942 1.00 0.00 N ATOM 530 CA ILE A 32 99.016 -0.616 -3.607 1.00 0.00 C ATOM 531 C ILE A 32 99.032 -2.119 -3.854 1.00 0.00 C ATOM 532 O ILE A 32 98.032 -2.805 -3.645 1.00 0.00 O ATOM 533 CB ILE A 32 98.786 0.083 -4.968 1.00 0.00 C ATOM 534 CG1 ILE A 32 99.376 1.492 -4.987 1.00 0.00 C ATOM 535 CG2 ILE A 32 97.299 0.130 -5.293 1.00 0.00 C ATOM 536 CD1 ILE A 32 99.220 2.183 -6.323 1.00 0.00 C ATOM 0 H ILE A 32 100.830 0.444 -3.503 1.00 0.00 H new ATOM 0 HA ILE A 32 98.207 -0.344 -2.929 1.00 0.00 H new ATOM 0 HB ILE A 32 99.301 -0.502 -5.730 1.00 0.00 H new ATOM 0 HG12 ILE A 32 98.893 2.092 -4.216 1.00 0.00 H new ATOM 0 HG13 ILE A 32 100.435 1.439 -4.733 1.00 0.00 H new ATOM 0 HG21 ILE A 32 97.152 0.624 -6.253 1.00 0.00 H new ATOM 0 HG22 ILE A 32 96.905 -0.885 -5.344 1.00 0.00 H new ATOM 0 HG23 ILE A 32 96.774 0.684 -4.515 1.00 0.00 H new ATOM 0 HD11 ILE A 32 99.659 3.179 -6.271 1.00 0.00 H new ATOM 0 HD12 ILE A 32 99.727 1.603 -7.094 1.00 0.00 H new ATOM 0 HD13 ILE A 32 98.161 2.266 -6.568 1.00 0.00 H new ATOM 548 N GLN A 33 100.174 -2.620 -4.308 1.00 0.00 N ATOM 549 CA GLN A 33 100.322 -4.043 -4.596 1.00 0.00 C ATOM 550 C GLN A 33 100.212 -4.876 -3.323 1.00 0.00 C ATOM 551 O GLN A 33 99.452 -5.847 -3.268 1.00 0.00 O ATOM 552 CB GLN A 33 101.667 -4.306 -5.278 1.00 0.00 C ATOM 553 CG GLN A 33 101.833 -3.574 -6.601 1.00 0.00 C ATOM 554 CD GLN A 33 103.211 -3.764 -7.210 1.00 0.00 C ATOM 555 OE1 GLN A 33 103.512 -4.815 -7.775 1.00 0.00 O ATOM 556 NE2 GLN A 33 104.053 -2.743 -7.099 1.00 0.00 N ATOM 0 H GLN A 33 101.011 -2.064 -4.485 1.00 0.00 H new ATOM 0 HA GLN A 33 99.515 -4.337 -5.267 1.00 0.00 H new ATOM 0 HB2 GLN A 33 102.471 -4.008 -4.604 1.00 0.00 H new ATOM 0 HB3 GLN A 33 101.775 -5.377 -5.449 1.00 0.00 H new ATOM 0 HG2 GLN A 33 101.078 -3.927 -7.304 1.00 0.00 H new ATOM 0 HG3 GLN A 33 101.652 -2.510 -6.448 1.00 0.00 H new ATOM 0 HE21 GLN A 33 103.760 -1.890 -6.622 1.00 0.00 H new ATOM 0 HE22 GLN A 33 104.992 -2.812 -7.491 1.00 0.00 H new ATOM 565 N SER A 34 100.965 -4.486 -2.298 1.00 0.00 N ATOM 566 CA SER A 34 100.943 -5.198 -1.026 1.00 0.00 C ATOM 567 C SER A 34 99.557 -5.128 -0.395 1.00 0.00 C ATOM 568 O SER A 34 99.053 -6.118 0.134 1.00 0.00 O ATOM 569 CB SER A 34 101.988 -4.615 -0.073 1.00 0.00 C ATOM 570 OG SER A 34 101.894 -5.211 1.210 1.00 0.00 O ATOM 0 H SER A 34 101.595 -3.684 -2.324 1.00 0.00 H new ATOM 0 HA SER A 34 101.184 -6.244 -1.214 1.00 0.00 H new ATOM 0 HB2 SER A 34 102.986 -4.775 -0.480 1.00 0.00 H new ATOM 0 HB3 SER A 34 101.847 -3.537 0.011 1.00 0.00 H new ATOM 0 HG SER A 34 102.778 -5.220 1.632 1.00 0.00 H new ATOM 576 N LEU A 35 98.944 -3.953 -0.461 1.00 0.00 N ATOM 577 CA LEU A 35 97.613 -3.751 0.099 1.00 0.00 C ATOM 578 C LEU A 35 96.559 -4.514 -0.701 1.00 0.00 C ATOM 579 O LEU A 35 95.743 -5.236 -0.129 1.00 0.00 O ATOM 580 CB LEU A 35 97.267 -2.258 0.123 1.00 0.00 C ATOM 581 CG LEU A 35 95.778 -1.939 0.274 1.00 0.00 C ATOM 582 CD1 LEU A 35 95.204 -2.640 1.500 1.00 0.00 C ATOM 583 CD2 LEU A 35 95.558 -0.433 0.356 1.00 0.00 C ATOM 0 H LEU A 35 99.348 -3.124 -0.897 1.00 0.00 H new ATOM 0 HA LEU A 35 97.616 -4.135 1.119 1.00 0.00 H new ATOM 0 HB2 LEU A 35 97.808 -1.789 0.944 1.00 0.00 H new ATOM 0 HB3 LEU A 35 97.629 -1.802 -0.799 1.00 0.00 H new ATOM 0 HG LEU A 35 95.254 -2.310 -0.607 1.00 0.00 H new ATOM 0 HD11 LEU A 35 94.144 -2.402 1.592 1.00 0.00 H new ATOM 0 HD12 LEU A 35 95.326 -3.718 1.393 1.00 0.00 H new ATOM 0 HD13 LEU A 35 95.731 -2.302 2.392 1.00 0.00 H new ATOM 0 HD21 LEU A 35 94.493 -0.226 0.463 1.00 0.00 H new ATOM 0 HD22 LEU A 35 96.094 -0.033 1.217 1.00 0.00 H new ATOM 0 HD23 LEU A 35 95.930 0.039 -0.553 1.00 0.00 H new ATOM 595 N LYS A 36 96.564 -4.338 -2.024 1.00 0.00 N ATOM 596 CA LYS A 36 95.581 -5.002 -2.876 1.00 0.00 C ATOM 597 C LYS A 36 95.558 -6.507 -2.625 1.00 0.00 C ATOM 598 O LYS A 36 94.518 -7.060 -2.265 1.00 0.00 O ATOM 599 CB LYS A 36 95.891 -4.731 -4.349 1.00 0.00 C ATOM 600 CG LYS A 36 94.726 -5.022 -5.284 1.00 0.00 C ATOM 601 CD LYS A 36 94.336 -3.795 -6.093 1.00 0.00 C ATOM 602 CE LYS A 36 93.083 -3.139 -5.537 1.00 0.00 C ATOM 603 NZ LYS A 36 91.931 -4.082 -5.510 1.00 0.00 N ATOM 0 H LYS A 36 97.230 -3.748 -2.522 1.00 0.00 H new ATOM 0 HA LYS A 36 94.599 -4.598 -2.630 1.00 0.00 H new ATOM 0 HB2 LYS A 36 96.185 -3.688 -4.463 1.00 0.00 H new ATOM 0 HB3 LYS A 36 96.746 -5.337 -4.649 1.00 0.00 H new ATOM 0 HG2 LYS A 36 94.996 -5.833 -5.960 1.00 0.00 H new ATOM 0 HG3 LYS A 36 93.869 -5.363 -4.703 1.00 0.00 H new ATOM 0 HD2 LYS A 36 95.157 -3.078 -6.088 1.00 0.00 H new ATOM 0 HD3 LYS A 36 94.169 -4.080 -7.132 1.00 0.00 H new ATOM 0 HE2 LYS A 36 93.280 -2.776 -4.528 1.00 0.00 H new ATOM 0 HE3 LYS A 36 92.828 -2.270 -6.144 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 91.051 -3.560 -5.695 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 92.062 -4.811 -6.241 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 91.875 -4.535 -4.576 1.00 0.00 H new ATOM 617 N ASP A 37 96.687 -7.179 -2.840 1.00 0.00 N ATOM 618 CA ASP A 37 96.749 -8.628 -2.656 1.00 0.00 C ATOM 619 C ASP A 37 96.263 -9.051 -1.271 1.00 0.00 C ATOM 620 O ASP A 37 95.929 -10.216 -1.060 1.00 0.00 O ATOM 621 CB ASP A 37 98.178 -9.131 -2.878 1.00 0.00 C ATOM 622 CG ASP A 37 98.220 -10.401 -3.707 1.00 0.00 C ATOM 623 OD1 ASP A 37 97.665 -11.425 -3.255 1.00 0.00 O ATOM 624 OD2 ASP A 37 98.809 -10.372 -4.808 1.00 0.00 O ATOM 0 H ASP A 37 97.563 -6.750 -3.139 1.00 0.00 H new ATOM 0 HA ASP A 37 96.084 -9.076 -3.394 1.00 0.00 H new ATOM 0 HB2 ASP A 37 98.760 -8.356 -3.376 1.00 0.00 H new ATOM 0 HB3 ASP A 37 98.650 -9.314 -1.913 1.00 0.00 H new ATOM 629 N ASP A 38 96.219 -8.114 -0.329 1.00 0.00 N ATOM 630 CA ASP A 38 95.766 -8.432 1.019 1.00 0.00 C ATOM 631 C ASP A 38 94.998 -7.267 1.648 1.00 0.00 C ATOM 632 O ASP A 38 95.598 -6.291 2.100 1.00 0.00 O ATOM 633 CB ASP A 38 96.960 -8.799 1.897 1.00 0.00 C ATOM 634 CG ASP A 38 96.644 -9.927 2.860 1.00 0.00 C ATOM 635 OD1 ASP A 38 96.063 -9.648 3.931 1.00 0.00 O ATOM 636 OD2 ASP A 38 96.975 -11.091 2.540 1.00 0.00 O ATOM 0 H ASP A 38 96.488 -7.141 -0.472 1.00 0.00 H new ATOM 0 HA ASP A 38 95.087 -9.281 0.949 1.00 0.00 H new ATOM 0 HB2 ASP A 38 97.798 -9.090 1.263 1.00 0.00 H new ATOM 0 HB3 ASP A 38 97.276 -7.921 2.461 1.00 0.00 H new ATOM 641 N PRO A 39 93.654 -7.358 1.701 1.00 0.00 N ATOM 642 CA PRO A 39 92.814 -6.309 2.293 1.00 0.00 C ATOM 643 C PRO A 39 93.024 -6.193 3.799 1.00 0.00 C ATOM 644 O PRO A 39 92.906 -5.114 4.376 1.00 0.00 O ATOM 645 CB PRO A 39 91.385 -6.778 1.993 1.00 0.00 C ATOM 646 CG PRO A 39 91.497 -8.251 1.809 1.00 0.00 C ATOM 647 CD PRO A 39 92.851 -8.491 1.201 1.00 0.00 C ATOM 0 HA PRO A 39 93.046 -5.324 1.887 1.00 0.00 H new ATOM 0 HB2 PRO A 39 90.708 -6.532 2.811 1.00 0.00 H new ATOM 0 HB3 PRO A 39 90.991 -6.297 1.098 1.00 0.00 H new ATOM 0 HG2 PRO A 39 91.399 -8.772 2.762 1.00 0.00 H new ATOM 0 HG3 PRO A 39 90.706 -8.624 1.159 1.00 0.00 H new ATOM 0 HD2 PRO A 39 93.268 -9.448 1.513 1.00 0.00 H new ATOM 0 HD3 PRO A 39 92.806 -8.503 0.112 1.00 0.00 H new ATOM 655 N SER A 40 93.366 -7.316 4.422 1.00 0.00 N ATOM 656 CA SER A 40 93.617 -7.351 5.859 1.00 0.00 C ATOM 657 C SER A 40 94.908 -6.611 6.208 1.00 0.00 C ATOM 658 O SER A 40 95.222 -6.413 7.382 1.00 0.00 O ATOM 659 CB SER A 40 93.699 -8.799 6.345 1.00 0.00 C ATOM 660 OG SER A 40 93.839 -8.858 7.753 1.00 0.00 O ATOM 0 H SER A 40 93.476 -8.215 3.954 1.00 0.00 H new ATOM 0 HA SER A 40 92.788 -6.851 6.360 1.00 0.00 H new ATOM 0 HB2 SER A 40 92.801 -9.338 6.043 1.00 0.00 H new ATOM 0 HB3 SER A 40 94.545 -9.297 5.871 1.00 0.00 H new ATOM 0 HG SER A 40 94.267 -8.037 8.074 1.00 0.00 H new ATOM 666 N GLN A 41 95.656 -6.213 5.182 1.00 0.00 N ATOM 667 CA GLN A 41 96.914 -5.506 5.377 1.00 0.00 C ATOM 668 C GLN A 41 96.734 -3.990 5.293 1.00 0.00 C ATOM 669 O GLN A 41 97.675 -3.237 5.538 1.00 0.00 O ATOM 670 CB GLN A 41 97.923 -5.963 4.328 1.00 0.00 C ATOM 671 CG GLN A 41 98.405 -7.390 4.533 1.00 0.00 C ATOM 672 CD GLN A 41 99.558 -7.757 3.616 1.00 0.00 C ATOM 673 OE1 GLN A 41 99.518 -7.266 2.381 1.00 0.00 O flip ATOM 674 NE2 GLN A 41 100.475 -8.476 4.013 1.00 0.00 N flip ATOM 0 H GLN A 41 95.410 -6.370 4.205 1.00 0.00 H new ATOM 0 HA GLN A 41 97.279 -5.741 6.377 1.00 0.00 H new ATOM 0 HB2 GLN A 41 97.471 -5.879 3.340 1.00 0.00 H new ATOM 0 HB3 GLN A 41 98.782 -5.292 4.344 1.00 0.00 H new ATOM 0 HG2 GLN A 41 98.716 -7.519 5.570 1.00 0.00 H new ATOM 0 HG3 GLN A 41 97.577 -8.077 4.361 1.00 0.00 H new ATOM 0 HE21 GLN A 41 100.467 -8.832 4.969 1.00 0.00 H new ATOM 0 HE22 GLN A 41 101.243 -8.716 3.386 1.00 0.00 H new ATOM 683 N SER A 42 95.528 -3.548 4.936 1.00 0.00 N ATOM 684 CA SER A 42 95.236 -2.117 4.809 1.00 0.00 C ATOM 685 C SER A 42 95.911 -1.276 5.894 1.00 0.00 C ATOM 686 O SER A 42 96.389 -0.179 5.616 1.00 0.00 O ATOM 687 CB SER A 42 93.728 -1.870 4.851 1.00 0.00 C ATOM 688 OG SER A 42 93.042 -2.976 5.406 1.00 0.00 O ATOM 0 H SER A 42 94.737 -4.158 4.729 1.00 0.00 H new ATOM 0 HA SER A 42 95.641 -1.807 3.846 1.00 0.00 H new ATOM 0 HB2 SER A 42 93.520 -0.977 5.440 1.00 0.00 H new ATOM 0 HB3 SER A 42 93.360 -1.680 3.843 1.00 0.00 H new ATOM 0 HG SER A 42 92.760 -3.580 4.688 1.00 0.00 H new ATOM 694 N ALA A 43 95.941 -1.771 7.127 1.00 0.00 N ATOM 695 CA ALA A 43 96.552 -1.027 8.224 1.00 0.00 C ATOM 696 C ALA A 43 98.070 -0.963 8.088 1.00 0.00 C ATOM 697 O ALA A 43 98.678 0.084 8.309 1.00 0.00 O ATOM 698 CB ALA A 43 96.170 -1.652 9.557 1.00 0.00 C ATOM 0 H ALA A 43 95.553 -2.677 7.391 1.00 0.00 H new ATOM 0 HA ALA A 43 96.174 -0.006 8.183 1.00 0.00 H new ATOM 0 HB1 ALA A 43 96.631 -1.089 10.368 1.00 0.00 H new ATOM 0 HB2 ALA A 43 95.086 -1.631 9.671 1.00 0.00 H new ATOM 0 HB3 ALA A 43 96.518 -2.684 9.588 1.00 0.00 H new ATOM 704 N ASN A 44 98.679 -2.086 7.731 1.00 0.00 N ATOM 705 CA ASN A 44 100.127 -2.150 7.576 1.00 0.00 C ATOM 706 C ASN A 44 100.593 -1.273 6.418 1.00 0.00 C ATOM 707 O ASN A 44 101.616 -0.597 6.513 1.00 0.00 O ATOM 708 CB ASN A 44 100.573 -3.598 7.352 1.00 0.00 C ATOM 709 CG ASN A 44 101.211 -4.201 8.589 1.00 0.00 C ATOM 710 OD1 ASN A 44 102.383 -3.961 8.876 1.00 0.00 O ATOM 711 ND2 ASN A 44 100.439 -4.988 9.330 1.00 0.00 N ATOM 0 H ASN A 44 98.194 -2.964 7.544 1.00 0.00 H new ATOM 0 HA ASN A 44 100.582 -1.775 8.493 1.00 0.00 H new ATOM 0 HB2 ASN A 44 99.713 -4.200 7.059 1.00 0.00 H new ATOM 0 HB3 ASN A 44 101.283 -3.634 6.526 1.00 0.00 H new ATOM 0 HD21 ASN A 44 100.813 -5.421 10.175 1.00 0.00 H new ATOM 0 HD22 ASN A 44 99.472 -5.160 9.054 1.00 0.00 H new ATOM 718 N LEU A 45 99.831 -1.281 5.332 1.00 0.00 N ATOM 719 CA LEU A 45 100.159 -0.478 4.159 1.00 0.00 C ATOM 720 C LEU A 45 99.777 0.986 4.369 1.00 0.00 C ATOM 721 O LEU A 45 100.582 1.888 4.140 1.00 0.00 O ATOM 722 CB LEU A 45 99.451 -1.032 2.920 1.00 0.00 C ATOM 723 CG LEU A 45 99.995 -2.362 2.393 1.00 0.00 C ATOM 724 CD1 LEU A 45 101.479 -2.265 2.090 1.00 0.00 C ATOM 725 CD2 LEU A 45 99.735 -3.471 3.390 1.00 0.00 C ATOM 0 H LEU A 45 98.980 -1.835 5.238 1.00 0.00 H new ATOM 0 HA LEU A 45 101.237 -0.531 4.007 1.00 0.00 H new ATOM 0 HB2 LEU A 45 98.394 -1.158 3.153 1.00 0.00 H new ATOM 0 HB3 LEU A 45 99.516 -0.291 2.123 1.00 0.00 H new ATOM 0 HG LEU A 45 99.474 -2.594 1.464 1.00 0.00 H new ATOM 0 HD11 LEU A 45 101.838 -3.224 1.717 1.00 0.00 H new ATOM 0 HD12 LEU A 45 101.647 -1.497 1.335 1.00 0.00 H new ATOM 0 HD13 LEU A 45 102.020 -2.004 3.000 1.00 0.00 H new ATOM 0 HD21 LEU A 45 100.128 -4.410 3.000 1.00 0.00 H new ATOM 0 HD22 LEU A 45 100.228 -3.235 4.333 1.00 0.00 H new ATOM 0 HD23 LEU A 45 98.662 -3.567 3.555 1.00 0.00 H new ATOM 737 N LEU A 46 98.536 1.210 4.792 1.00 0.00 N ATOM 738 CA LEU A 46 98.028 2.560 5.020 1.00 0.00 C ATOM 739 C LEU A 46 98.836 3.295 6.085 1.00 0.00 C ATOM 740 O LEU A 46 99.143 4.477 5.932 1.00 0.00 O ATOM 741 CB LEU A 46 96.553 2.509 5.432 1.00 0.00 C ATOM 742 CG LEU A 46 95.818 3.851 5.410 1.00 0.00 C ATOM 743 CD1 LEU A 46 94.313 3.635 5.467 1.00 0.00 C ATOM 744 CD2 LEU A 46 96.274 4.728 6.567 1.00 0.00 C ATOM 0 H LEU A 46 97.861 0.470 4.985 1.00 0.00 H new ATOM 0 HA LEU A 46 98.126 3.110 4.084 1.00 0.00 H new ATOM 0 HB2 LEU A 46 96.032 1.818 4.769 1.00 0.00 H new ATOM 0 HB3 LEU A 46 96.489 2.095 6.438 1.00 0.00 H new ATOM 0 HG LEU A 46 96.058 4.360 4.476 1.00 0.00 H new ATOM 0 HD11 LEU A 46 93.806 4.600 5.451 1.00 0.00 H new ATOM 0 HD12 LEU A 46 93.997 3.044 4.607 1.00 0.00 H new ATOM 0 HD13 LEU A 46 94.056 3.106 6.385 1.00 0.00 H new ATOM 0 HD21 LEU A 46 95.741 5.678 6.535 1.00 0.00 H new ATOM 0 HD22 LEU A 46 96.063 4.225 7.510 1.00 0.00 H new ATOM 0 HD23 LEU A 46 97.346 4.910 6.485 1.00 0.00 H new ATOM 756 N ALA A 47 99.175 2.599 7.167 1.00 0.00 N ATOM 757 CA ALA A 47 99.941 3.206 8.250 1.00 0.00 C ATOM 758 C ALA A 47 101.396 3.417 7.851 1.00 0.00 C ATOM 759 O ALA A 47 101.981 4.463 8.134 1.00 0.00 O ATOM 760 CB ALA A 47 99.856 2.349 9.504 1.00 0.00 C ATOM 0 H ALA A 47 98.933 1.620 7.316 1.00 0.00 H new ATOM 0 HA ALA A 47 99.506 4.183 8.459 1.00 0.00 H new ATOM 0 HB1 ALA A 47 100.433 2.815 10.303 1.00 0.00 H new ATOM 0 HB2 ALA A 47 98.815 2.259 9.813 1.00 0.00 H new ATOM 0 HB3 ALA A 47 100.260 1.358 9.296 1.00 0.00 H new ATOM 766 N GLU A 48 101.977 2.422 7.190 1.00 0.00 N ATOM 767 CA GLU A 48 103.364 2.509 6.752 1.00 0.00 C ATOM 768 C GLU A 48 103.545 3.656 5.766 1.00 0.00 C ATOM 769 O GLU A 48 104.524 4.397 5.832 1.00 0.00 O ATOM 770 CB GLU A 48 103.803 1.193 6.106 1.00 0.00 C ATOM 771 CG GLU A 48 104.172 0.114 7.110 1.00 0.00 C ATOM 772 CD GLU A 48 105.628 0.181 7.529 1.00 0.00 C ATOM 773 OE1 GLU A 48 105.947 0.962 8.450 1.00 0.00 O ATOM 774 OE2 GLU A 48 106.450 -0.551 6.937 1.00 0.00 O ATOM 0 H GLU A 48 101.510 1.548 6.947 1.00 0.00 H new ATOM 0 HA GLU A 48 103.986 2.699 7.627 1.00 0.00 H new ATOM 0 HB2 GLU A 48 102.999 0.825 5.469 1.00 0.00 H new ATOM 0 HB3 GLU A 48 104.660 1.384 5.459 1.00 0.00 H new ATOM 0 HG2 GLU A 48 103.539 0.212 7.992 1.00 0.00 H new ATOM 0 HG3 GLU A 48 103.967 -0.865 6.677 1.00 0.00 H new ATOM 781 N ALA A 49 102.588 3.799 4.856 1.00 0.00 N ATOM 782 CA ALA A 49 102.637 4.858 3.856 1.00 0.00 C ATOM 783 C ALA A 49 102.386 6.225 4.487 1.00 0.00 C ATOM 784 O ALA A 49 103.020 7.213 4.120 1.00 0.00 O ATOM 785 CB ALA A 49 101.625 4.586 2.753 1.00 0.00 C ATOM 0 H ALA A 49 101.769 3.195 4.791 1.00 0.00 H new ATOM 0 HA ALA A 49 103.637 4.869 3.422 1.00 0.00 H new ATOM 0 HB1 ALA A 49 101.671 5.384 2.012 1.00 0.00 H new ATOM 0 HB2 ALA A 49 101.855 3.634 2.275 1.00 0.00 H new ATOM 0 HB3 ALA A 49 100.623 4.545 3.180 1.00 0.00 H new ATOM 791 N LYS A 50 101.463 6.276 5.443 1.00 0.00 N ATOM 792 CA LYS A 50 101.138 7.527 6.122 1.00 0.00 C ATOM 793 C LYS A 50 102.372 8.116 6.799 1.00 0.00 C ATOM 794 O LYS A 50 102.750 9.258 6.536 1.00 0.00 O ATOM 795 CB LYS A 50 100.033 7.300 7.155 1.00 0.00 C ATOM 796 CG LYS A 50 98.637 7.272 6.555 1.00 0.00 C ATOM 797 CD LYS A 50 98.135 8.674 6.249 1.00 0.00 C ATOM 798 CE LYS A 50 96.914 8.647 5.342 1.00 0.00 C ATOM 799 NZ LYS A 50 95.711 9.205 6.018 1.00 0.00 N ATOM 0 H LYS A 50 100.928 5.469 5.764 1.00 0.00 H new ATOM 0 HA LYS A 50 100.784 8.236 5.373 1.00 0.00 H new ATOM 0 HB2 LYS A 50 100.217 6.357 7.671 1.00 0.00 H new ATOM 0 HB3 LYS A 50 100.081 8.089 7.906 1.00 0.00 H new ATOM 0 HG2 LYS A 50 98.645 6.679 5.640 1.00 0.00 H new ATOM 0 HG3 LYS A 50 97.952 6.782 7.247 1.00 0.00 H new ATOM 0 HD2 LYS A 50 97.886 9.183 7.180 1.00 0.00 H new ATOM 0 HD3 LYS A 50 98.929 9.250 5.774 1.00 0.00 H new ATOM 0 HE2 LYS A 50 97.121 9.219 4.437 1.00 0.00 H new ATOM 0 HE3 LYS A 50 96.714 7.621 5.032 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 94.884 8.614 5.798 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 95.865 9.217 7.046 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 95.543 10.175 5.682 1.00 0.00 H new ATOM 813 N LYS A 51 102.999 7.331 7.671 1.00 0.00 N ATOM 814 CA LYS A 51 104.190 7.782 8.382 1.00 0.00 C ATOM 815 C LYS A 51 105.362 7.970 7.426 1.00 0.00 C ATOM 816 O LYS A 51 106.163 8.894 7.582 1.00 0.00 O ATOM 817 CB LYS A 51 104.568 6.787 9.483 1.00 0.00 C ATOM 818 CG LYS A 51 104.989 5.424 8.959 1.00 0.00 C ATOM 819 CD LYS A 51 106.503 5.282 8.921 1.00 0.00 C ATOM 820 CE LYS A 51 107.093 5.218 10.320 1.00 0.00 C ATOM 821 NZ LYS A 51 107.113 3.827 10.852 1.00 0.00 N ATOM 0 H LYS A 51 102.703 6.383 7.901 1.00 0.00 H new ATOM 0 HA LYS A 51 103.960 8.745 8.838 1.00 0.00 H new ATOM 0 HB2 LYS A 51 105.382 7.206 10.075 1.00 0.00 H new ATOM 0 HB3 LYS A 51 103.718 6.661 10.154 1.00 0.00 H new ATOM 0 HG2 LYS A 51 104.566 4.644 9.591 1.00 0.00 H new ATOM 0 HG3 LYS A 51 104.584 5.277 7.958 1.00 0.00 H new ATOM 0 HD2 LYS A 51 106.771 4.380 8.371 1.00 0.00 H new ATOM 0 HD3 LYS A 51 106.935 6.125 8.381 1.00 0.00 H new ATOM 0 HE2 LYS A 51 108.108 5.615 10.304 1.00 0.00 H new ATOM 0 HE3 LYS A 51 106.512 5.854 10.988 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 107.523 3.827 11.808 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 106.142 3.456 10.891 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 107.688 3.225 10.229 1.00 0.00 H new ATOM 835 N LEU A 52 105.460 7.095 6.432 1.00 0.00 N ATOM 836 CA LEU A 52 106.536 7.174 5.452 1.00 0.00 C ATOM 837 C LEU A 52 106.580 8.555 4.807 1.00 0.00 C ATOM 838 O LEU A 52 107.611 9.208 4.807 1.00 0.00 O ATOM 839 CB LEU A 52 106.359 6.102 4.380 1.00 0.00 C ATOM 840 CG LEU A 52 107.464 6.053 3.327 1.00 0.00 C ATOM 841 CD1 LEU A 52 108.794 5.673 3.961 1.00 0.00 C ATOM 842 CD2 LEU A 52 107.093 5.076 2.223 1.00 0.00 C ATOM 0 H LEU A 52 104.809 6.324 6.284 1.00 0.00 H new ATOM 0 HA LEU A 52 107.480 7.003 5.970 1.00 0.00 H new ATOM 0 HB2 LEU A 52 106.299 5.129 4.867 1.00 0.00 H new ATOM 0 HB3 LEU A 52 105.406 6.266 3.877 1.00 0.00 H new ATOM 0 HG LEU A 52 107.572 7.045 2.889 1.00 0.00 H new ATOM 0 HD11 LEU A 52 109.568 5.644 3.194 1.00 0.00 H new ATOM 0 HD12 LEU A 52 109.061 6.411 4.717 1.00 0.00 H new ATOM 0 HD13 LEU A 52 108.708 4.691 4.427 1.00 0.00 H new ATOM 0 HD21 LEU A 52 107.888 5.050 1.478 1.00 0.00 H new ATOM 0 HD22 LEU A 52 106.960 4.081 2.647 1.00 0.00 H new ATOM 0 HD23 LEU A 52 106.164 5.396 1.751 1.00 0.00 H new ATOM 854 N ASN A 53 105.463 8.975 4.230 1.00 0.00 N ATOM 855 CA ASN A 53 105.392 10.267 3.544 1.00 0.00 C ATOM 856 C ASN A 53 105.966 11.397 4.408 1.00 0.00 C ATOM 857 O ASN A 53 106.831 12.150 3.959 1.00 0.00 O ATOM 858 CB ASN A 53 103.933 10.577 3.171 1.00 0.00 C ATOM 859 CG ASN A 53 103.705 12.031 2.790 1.00 0.00 C ATOM 860 OD1 ASN A 53 103.883 12.936 3.605 1.00 0.00 O ATOM 861 ND2 ASN A 53 103.306 12.259 1.545 1.00 0.00 N ATOM 0 H ASN A 53 104.592 8.444 4.221 1.00 0.00 H new ATOM 0 HA ASN A 53 105.996 10.203 2.639 1.00 0.00 H new ATOM 0 HB2 ASN A 53 103.635 9.940 2.339 1.00 0.00 H new ATOM 0 HB3 ASN A 53 103.289 10.324 4.013 1.00 0.00 H new ATOM 0 HD21 ASN A 53 103.135 13.214 1.231 1.00 0.00 H new ATOM 0 HD22 ASN A 53 103.171 11.479 0.902 1.00 0.00 H new ATOM 868 N ASP A 54 105.490 11.508 5.638 1.00 0.00 N ATOM 869 CA ASP A 54 105.956 12.542 6.563 1.00 0.00 C ATOM 870 C ASP A 54 107.417 12.330 6.974 1.00 0.00 C ATOM 871 O ASP A 54 108.111 13.277 7.347 1.00 0.00 O ATOM 872 CB ASP A 54 105.058 12.600 7.804 1.00 0.00 C ATOM 873 CG ASP A 54 105.171 11.367 8.679 1.00 0.00 C ATOM 874 OD1 ASP A 54 106.308 10.935 8.959 1.00 0.00 O ATOM 875 OD2 ASP A 54 104.118 10.838 9.093 1.00 0.00 O ATOM 0 H ASP A 54 104.776 10.892 6.026 1.00 0.00 H new ATOM 0 HA ASP A 54 105.898 13.495 6.037 1.00 0.00 H new ATOM 0 HB2 ASP A 54 105.318 13.480 8.392 1.00 0.00 H new ATOM 0 HB3 ASP A 54 104.021 12.721 7.490 1.00 0.00 H new ATOM 880 N ALA A 55 107.871 11.083 6.910 1.00 0.00 N ATOM 881 CA ALA A 55 109.243 10.742 7.287 1.00 0.00 C ATOM 882 C ALA A 55 110.250 10.989 6.154 1.00 0.00 C ATOM 883 O ALA A 55 111.331 11.531 6.388 1.00 0.00 O ATOM 884 CB ALA A 55 109.315 9.289 7.734 1.00 0.00 C ATOM 0 H ALA A 55 107.310 10.289 6.601 1.00 0.00 H new ATOM 0 HA ALA A 55 109.519 11.400 8.111 1.00 0.00 H new ATOM 0 HB1 ALA A 55 110.340 9.044 8.013 1.00 0.00 H new ATOM 0 HB2 ALA A 55 108.660 9.140 8.592 1.00 0.00 H new ATOM 0 HB3 ALA A 55 108.996 8.641 6.918 1.00 0.00 H new