USER MOD reduce.3.24.130724 H: found=0, std=0, add=347, rem=0, adj=5 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 180:sc= -0.033 USER MOD Set 1.2: A 41 GLN : amide:sc= -1.99 K(o=-2,f=-9.5!) USER MOD Set 2.1: A 24 ASN : amide:sc= -0.298 K(o=-0.64,f=-1.7!) USER MOD Set 2.2: A 27 GLN : amide:sc= -0.34 K(o=-0.64,f=-1.7) USER MOD Single : A 11 GLN : amide:sc= -0.017 X(o=-0.017,f=-0.17) USER MOD Single : A 12 ASN : amide:sc= -1.21 K(o=-1.2,f=-2.8!) USER MOD Single : A 19 HIS : no HD1:sc= -0.0745 X(o=-0.074,f=0.0013) USER MOD Single : A 22 ASN : amide:sc= -0.238 K(o=-0.24,f=-2.5!) USER MOD Single : A 29 ASN : amide:sc= -1.02 K(o=-1,f=-4.4!) USER MOD Single : A 33 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 SER OG : rot 180:sc= 0 USER MOD Single : A 42 SER OG : rot -93:sc= 0.0587 USER MOD Single : A 44 ASN : amide:sc= -0.145 X(o=-0.15,f=-0.13) USER MOD Single : A 50 LYS NZ :NH3+ 153:sc= -0.136 (180deg=-0.861) USER MOD Single : A 51 LYS NZ :NH3+ -171:sc= 0.0404 (180deg=0.0253) USER MOD Single : A 53 ASN : amide:sc= -2.63 K(o=-2.6,f=-8.8!) USER MOD ----------------------------------------------------------------- ATOM 181 N GLN A 11 89.191 0.725 0.745 1.00 0.00 N ATOM 182 CA GLN A 11 89.300 1.331 -0.580 1.00 0.00 C ATOM 183 C GLN A 11 89.889 2.732 -0.507 1.00 0.00 C ATOM 184 O GLN A 11 90.705 3.114 -1.344 1.00 0.00 O ATOM 185 CB GLN A 11 87.937 1.368 -1.272 1.00 0.00 C ATOM 186 CG GLN A 11 88.024 1.366 -2.790 1.00 0.00 C ATOM 187 CD GLN A 11 87.439 0.111 -3.407 1.00 0.00 C ATOM 188 OE1 GLN A 11 87.636 -0.994 -2.901 1.00 0.00 O ATOM 189 NE2 GLN A 11 86.713 0.276 -4.507 1.00 0.00 N ATOM 0 HA GLN A 11 89.977 0.711 -1.167 1.00 0.00 H new ATOM 0 HB2 GLN A 11 87.352 0.507 -0.949 1.00 0.00 H new ATOM 0 HB3 GLN A 11 87.399 2.259 -0.949 1.00 0.00 H new ATOM 0 HG2 GLN A 11 87.499 2.237 -3.181 1.00 0.00 H new ATOM 0 HG3 GLN A 11 89.067 1.461 -3.090 1.00 0.00 H new ATOM 0 HE21 GLN A 11 86.576 1.211 -4.892 1.00 0.00 H new ATOM 0 HE22 GLN A 11 86.293 -0.532 -4.967 1.00 0.00 H new ATOM 198 N ASN A 12 89.478 3.496 0.498 1.00 0.00 N ATOM 199 CA ASN A 12 89.980 4.853 0.667 1.00 0.00 C ATOM 200 C ASN A 12 91.504 4.858 0.717 1.00 0.00 C ATOM 201 O ASN A 12 92.148 5.810 0.274 1.00 0.00 O ATOM 202 CB ASN A 12 89.410 5.482 1.940 1.00 0.00 C ATOM 203 CG ASN A 12 89.698 6.968 2.032 1.00 0.00 C ATOM 204 OD1 ASN A 12 90.593 7.395 2.761 1.00 0.00 O ATOM 205 ND2 ASN A 12 88.935 7.764 1.292 1.00 0.00 N ATOM 0 H ASN A 12 88.803 3.201 1.204 1.00 0.00 H new ATOM 0 HA ASN A 12 89.657 5.445 -0.190 1.00 0.00 H new ATOM 0 HB2 ASN A 12 88.332 5.321 1.970 1.00 0.00 H new ATOM 0 HB3 ASN A 12 89.831 4.979 2.810 1.00 0.00 H new ATOM 0 HD21 ASN A 12 89.080 8.773 1.314 1.00 0.00 H new ATOM 0 HD22 ASN A 12 88.204 7.366 0.702 1.00 0.00 H new ATOM 212 N ALA A 13 92.077 3.788 1.265 1.00 0.00 N ATOM 213 CA ALA A 13 93.526 3.677 1.376 1.00 0.00 C ATOM 214 C ALA A 13 94.199 3.838 0.022 1.00 0.00 C ATOM 215 O ALA A 13 95.278 4.413 -0.073 1.00 0.00 O ATOM 216 CB ALA A 13 93.914 2.348 1.994 1.00 0.00 C ATOM 0 H ALA A 13 91.561 2.990 1.637 1.00 0.00 H new ATOM 0 HA ALA A 13 93.869 4.483 2.025 1.00 0.00 H new ATOM 0 HB1 ALA A 13 95.000 2.284 2.068 1.00 0.00 H new ATOM 0 HB2 ALA A 13 93.477 2.268 2.989 1.00 0.00 H new ATOM 0 HB3 ALA A 13 93.545 1.535 1.369 1.00 0.00 H new ATOM 222 N PHE A 14 93.575 3.304 -1.020 1.00 0.00 N ATOM 223 CA PHE A 14 94.137 3.369 -2.365 1.00 0.00 C ATOM 224 C PHE A 14 94.436 4.801 -2.769 1.00 0.00 C ATOM 225 O PHE A 14 95.563 5.132 -3.123 1.00 0.00 O ATOM 226 CB PHE A 14 93.142 2.770 -3.354 1.00 0.00 C ATOM 227 CG PHE A 14 93.608 2.774 -4.786 1.00 0.00 C ATOM 228 CD1 PHE A 14 94.955 2.869 -5.102 1.00 0.00 C ATOM 229 CD2 PHE A 14 92.689 2.684 -5.820 1.00 0.00 C ATOM 230 CE1 PHE A 14 95.374 2.874 -6.419 1.00 0.00 C ATOM 231 CE2 PHE A 14 93.102 2.690 -7.138 1.00 0.00 C ATOM 232 CZ PHE A 14 94.446 2.785 -7.438 1.00 0.00 C ATOM 0 H PHE A 14 92.679 2.820 -0.961 1.00 0.00 H new ATOM 0 HA PHE A 14 95.071 2.807 -2.373 1.00 0.00 H new ATOM 0 HB2 PHE A 14 92.927 1.743 -3.058 1.00 0.00 H new ATOM 0 HB3 PHE A 14 92.205 3.323 -3.288 1.00 0.00 H new ATOM 0 HD1 PHE A 14 95.685 2.940 -4.309 1.00 0.00 H new ATOM 0 HD2 PHE A 14 91.636 2.608 -5.592 1.00 0.00 H new ATOM 0 HE1 PHE A 14 96.426 2.947 -6.651 1.00 0.00 H new ATOM 0 HE2 PHE A 14 92.374 2.620 -7.933 1.00 0.00 H new ATOM 0 HZ PHE A 14 94.771 2.790 -8.468 1.00 0.00 H new ATOM 242 N TRP A 15 93.419 5.642 -2.715 1.00 0.00 N ATOM 243 CA TRP A 15 93.574 7.048 -3.077 1.00 0.00 C ATOM 244 C TRP A 15 94.573 7.744 -2.152 1.00 0.00 C ATOM 245 O TRP A 15 95.563 8.306 -2.609 1.00 0.00 O ATOM 246 CB TRP A 15 92.230 7.763 -3.025 1.00 0.00 C ATOM 247 CG TRP A 15 91.490 7.727 -4.325 1.00 0.00 C ATOM 248 CD1 TRP A 15 91.084 6.618 -5.009 1.00 0.00 C ATOM 249 CD2 TRP A 15 91.072 8.854 -5.101 1.00 0.00 C ATOM 250 NE1 TRP A 15 90.437 6.987 -6.163 1.00 0.00 N ATOM 251 CE2 TRP A 15 90.417 8.356 -6.242 1.00 0.00 C ATOM 252 CE3 TRP A 15 91.188 10.237 -4.939 1.00 0.00 C ATOM 253 CZ2 TRP A 15 89.879 9.192 -7.216 1.00 0.00 C ATOM 254 CZ3 TRP A 15 90.654 11.067 -5.906 1.00 0.00 C ATOM 255 CH2 TRP A 15 90.006 10.542 -7.032 1.00 0.00 C ATOM 0 H TRP A 15 92.477 5.381 -2.425 1.00 0.00 H new ATOM 0 HA TRP A 15 93.959 7.092 -4.096 1.00 0.00 H new ATOM 0 HB2 TRP A 15 91.613 7.307 -2.251 1.00 0.00 H new ATOM 0 HB3 TRP A 15 92.390 8.801 -2.734 1.00 0.00 H new ATOM 0 HD1 TRP A 15 91.248 5.599 -4.690 1.00 0.00 H new ATOM 0 HE1 TRP A 15 90.037 6.347 -6.849 1.00 0.00 H new ATOM 0 HE3 TRP A 15 91.686 10.650 -4.074 1.00 0.00 H new ATOM 0 HZ2 TRP A 15 89.380 8.790 -8.085 1.00 0.00 H new ATOM 0 HZ3 TRP A 15 90.737 12.138 -5.792 1.00 0.00 H new ATOM 0 HH2 TRP A 15 89.598 11.217 -7.770 1.00 0.00 H new ATOM 266 N GLU A 16 94.310 7.688 -0.848 1.00 0.00 N ATOM 267 CA GLU A 16 95.189 8.298 0.157 1.00 0.00 C ATOM 268 C GLU A 16 96.621 7.779 0.015 1.00 0.00 C ATOM 269 O GLU A 16 97.592 8.478 0.319 1.00 0.00 O ATOM 270 CB GLU A 16 94.682 7.987 1.569 1.00 0.00 C ATOM 271 CG GLU A 16 93.207 8.286 1.782 1.00 0.00 C ATOM 272 CD GLU A 16 92.969 9.665 2.365 1.00 0.00 C ATOM 273 OE1 GLU A 16 93.662 10.026 3.340 1.00 0.00 O ATOM 274 OE2 GLU A 16 92.089 10.384 1.848 1.00 0.00 O ATOM 0 H GLU A 16 93.490 7.224 -0.457 1.00 0.00 H new ATOM 0 HA GLU A 16 95.182 9.376 -0.005 1.00 0.00 H new ATOM 0 HB2 GLU A 16 94.862 6.934 1.784 1.00 0.00 H new ATOM 0 HB3 GLU A 16 95.265 8.563 2.287 1.00 0.00 H new ATOM 0 HG2 GLU A 16 92.682 8.203 0.830 1.00 0.00 H new ATOM 0 HG3 GLU A 16 92.781 7.536 2.448 1.00 0.00 H new ATOM 281 N ILE A 17 96.725 6.574 -0.526 1.00 0.00 N ATOM 282 CA ILE A 17 98.013 5.962 -0.802 1.00 0.00 C ATOM 283 C ILE A 17 98.588 6.557 -2.079 1.00 0.00 C ATOM 284 O ILE A 17 99.769 6.882 -2.151 1.00 0.00 O ATOM 285 CB ILE A 17 97.918 4.425 -0.902 1.00 0.00 C ATOM 286 CG1 ILE A 17 97.893 3.826 0.504 1.00 0.00 C ATOM 287 CG2 ILE A 17 99.085 3.854 -1.701 1.00 0.00 C ATOM 288 CD1 ILE A 17 97.549 2.356 0.533 1.00 0.00 C ATOM 0 H ILE A 17 95.924 5.998 -0.784 1.00 0.00 H new ATOM 0 HA ILE A 17 98.680 6.177 0.033 1.00 0.00 H new ATOM 0 HB ILE A 17 96.998 4.164 -1.425 1.00 0.00 H new ATOM 0 HG12 ILE A 17 98.869 3.971 0.968 1.00 0.00 H new ATOM 0 HG13 ILE A 17 97.168 4.371 1.109 1.00 0.00 H new ATOM 0 HG21 ILE A 17 98.993 2.769 -1.755 1.00 0.00 H new ATOM 0 HG22 ILE A 17 99.074 4.270 -2.708 1.00 0.00 H new ATOM 0 HG23 ILE A 17 100.023 4.114 -1.211 1.00 0.00 H new ATOM 0 HD11 ILE A 17 97.551 2.002 1.564 1.00 0.00 H new ATOM 0 HD12 ILE A 17 96.560 2.205 0.099 1.00 0.00 H new ATOM 0 HD13 ILE A 17 98.287 1.798 -0.043 1.00 0.00 H new ATOM 300 N LEU A 18 97.720 6.689 -3.080 1.00 0.00 N ATOM 301 CA LEU A 18 98.090 7.240 -4.378 1.00 0.00 C ATOM 302 C LEU A 18 98.330 8.736 -4.283 1.00 0.00 C ATOM 303 O LEU A 18 99.101 9.302 -5.058 1.00 0.00 O ATOM 304 CB LEU A 18 96.980 6.966 -5.400 1.00 0.00 C ATOM 305 CG LEU A 18 97.416 6.189 -6.644 1.00 0.00 C ATOM 306 CD1 LEU A 18 98.071 4.876 -6.253 1.00 0.00 C ATOM 307 CD2 LEU A 18 96.227 5.939 -7.561 1.00 0.00 C ATOM 0 H LEU A 18 96.740 6.416 -3.012 1.00 0.00 H new ATOM 0 HA LEU A 18 99.013 6.757 -4.701 1.00 0.00 H new ATOM 0 HB2 LEU A 18 96.182 6.411 -4.906 1.00 0.00 H new ATOM 0 HB3 LEU A 18 96.557 7.919 -5.717 1.00 0.00 H new ATOM 0 HG LEU A 18 98.148 6.790 -7.184 1.00 0.00 H new ATOM 0 HD11 LEU A 18 98.374 4.339 -7.152 1.00 0.00 H new ATOM 0 HD12 LEU A 18 98.948 5.076 -5.637 1.00 0.00 H new ATOM 0 HD13 LEU A 18 97.362 4.270 -5.689 1.00 0.00 H new ATOM 0 HD21 LEU A 18 96.556 5.385 -8.440 1.00 0.00 H new ATOM 0 HD22 LEU A 18 95.472 5.360 -7.029 1.00 0.00 H new ATOM 0 HD23 LEU A 18 95.800 6.893 -7.871 1.00 0.00 H new ATOM 319 N HIS A 19 97.674 9.373 -3.328 1.00 0.00 N ATOM 320 CA HIS A 19 97.830 10.798 -3.138 1.00 0.00 C ATOM 321 C HIS A 19 99.149 11.083 -2.443 1.00 0.00 C ATOM 322 O HIS A 19 100.016 11.753 -3.004 1.00 0.00 O ATOM 323 CB HIS A 19 96.663 11.364 -2.324 1.00 0.00 C ATOM 324 CG HIS A 19 95.628 12.052 -3.160 1.00 0.00 C ATOM 325 ND1 HIS A 19 94.294 11.700 -3.152 1.00 0.00 N ATOM 326 CD2 HIS A 19 95.737 13.080 -4.036 1.00 0.00 C ATOM 327 CE1 HIS A 19 93.629 12.480 -3.985 1.00 0.00 C ATOM 328 NE2 HIS A 19 94.481 13.326 -4.533 1.00 0.00 N ATOM 0 H HIS A 19 97.031 8.924 -2.676 1.00 0.00 H new ATOM 0 HA HIS A 19 97.831 11.285 -4.113 1.00 0.00 H new ATOM 0 HB2 HIS A 19 96.190 10.553 -1.770 1.00 0.00 H new ATOM 0 HB3 HIS A 19 97.052 12.069 -1.589 1.00 0.00 H new ATOM 0 HD2 HIS A 19 96.643 13.608 -4.295 1.00 0.00 H new ATOM 0 HE1 HIS A 19 92.568 12.433 -4.184 1.00 0.00 H new ATOM 0 HE2 HIS A 19 94.245 14.046 -5.215 1.00 0.00 H new ATOM 337 N LEU A 20 99.287 10.579 -1.210 1.00 0.00 N ATOM 338 CA LEU A 20 100.494 10.783 -0.404 1.00 0.00 C ATOM 339 C LEU A 20 101.374 11.903 -0.968 1.00 0.00 C ATOM 340 O LEU A 20 102.520 11.697 -1.404 1.00 0.00 O ATOM 341 CB LEU A 20 101.276 9.475 -0.248 1.00 0.00 C ATOM 342 CG LEU A 20 100.673 8.475 0.751 1.00 0.00 C ATOM 343 CD1 LEU A 20 101.696 7.422 1.144 1.00 0.00 C ATOM 344 CD2 LEU A 20 100.154 9.189 1.993 1.00 0.00 C ATOM 0 H LEU A 20 98.569 10.022 -0.747 1.00 0.00 H new ATOM 0 HA LEU A 20 100.176 11.102 0.589 1.00 0.00 H new ATOM 0 HB2 LEU A 20 101.348 8.993 -1.223 1.00 0.00 H new ATOM 0 HB3 LEU A 20 102.293 9.712 0.066 1.00 0.00 H new ATOM 0 HG LEU A 20 99.834 7.981 0.261 1.00 0.00 H new ATOM 0 HD11 LEU A 20 101.247 6.725 1.852 1.00 0.00 H new ATOM 0 HD12 LEU A 20 102.019 6.879 0.256 1.00 0.00 H new ATOM 0 HD13 LEU A 20 102.556 7.905 1.607 1.00 0.00 H new ATOM 0 HD21 LEU A 20 99.733 8.458 2.683 1.00 0.00 H new ATOM 0 HD22 LEU A 20 100.975 9.716 2.479 1.00 0.00 H new ATOM 0 HD23 LEU A 20 99.383 9.904 1.706 1.00 0.00 H new ATOM 356 N PRO A 21 100.842 13.129 -0.966 1.00 0.00 N ATOM 357 CA PRO A 21 101.571 14.275 -1.470 1.00 0.00 C ATOM 358 C PRO A 21 102.889 14.457 -0.745 1.00 0.00 C ATOM 359 O PRO A 21 102.928 15.075 0.317 1.00 0.00 O ATOM 360 CB PRO A 21 100.639 15.461 -1.196 1.00 0.00 C ATOM 361 CG PRO A 21 99.284 14.862 -1.045 1.00 0.00 C ATOM 362 CD PRO A 21 99.503 13.494 -0.467 1.00 0.00 C ATOM 0 HA PRO A 21 101.824 14.167 -2.525 1.00 0.00 H new ATOM 0 HB2 PRO A 21 100.936 15.996 -0.294 1.00 0.00 H new ATOM 0 HB3 PRO A 21 100.664 16.179 -2.015 1.00 0.00 H new ATOM 0 HG2 PRO A 21 98.660 15.468 -0.389 1.00 0.00 H new ATOM 0 HG3 PRO A 21 98.773 14.803 -2.006 1.00 0.00 H new ATOM 0 HD2 PRO A 21 99.469 13.507 0.622 1.00 0.00 H new ATOM 0 HD3 PRO A 21 98.742 12.789 -0.802 1.00 0.00 H new ATOM 370 N ASN A 22 103.966 13.945 -1.354 1.00 0.00 N ATOM 371 CA ASN A 22 105.337 14.081 -0.814 1.00 0.00 C ATOM 372 C ASN A 22 105.952 12.743 -0.450 1.00 0.00 C ATOM 373 O ASN A 22 106.928 12.688 0.291 1.00 0.00 O ATOM 374 CB ASN A 22 105.424 15.017 0.401 1.00 0.00 C ATOM 375 CG ASN A 22 106.715 15.813 0.418 1.00 0.00 C ATOM 376 OD1 ASN A 22 107.464 15.823 -0.558 1.00 0.00 O ATOM 377 ND2 ASN A 22 106.978 16.491 1.528 1.00 0.00 N ATOM 0 H ASN A 22 103.919 13.426 -2.231 1.00 0.00 H new ATOM 0 HA ASN A 22 105.906 14.528 -1.630 1.00 0.00 H new ATOM 0 HB2 ASN A 22 104.576 15.702 0.391 1.00 0.00 H new ATOM 0 HB3 ASN A 22 105.349 14.430 1.316 1.00 0.00 H new ATOM 0 HD21 ASN A 22 107.829 17.049 1.595 1.00 0.00 H new ATOM 0 HD22 ASN A 22 106.329 16.454 2.314 1.00 0.00 H new ATOM 384 N LEU A 23 105.405 11.670 -0.981 1.00 0.00 N ATOM 385 CA LEU A 23 105.949 10.353 -0.713 1.00 0.00 C ATOM 386 C LEU A 23 106.442 9.744 -2.011 1.00 0.00 C ATOM 387 O LEU A 23 105.867 9.995 -3.071 1.00 0.00 O ATOM 388 CB LEU A 23 104.904 9.444 -0.070 1.00 0.00 C ATOM 389 CG LEU A 23 105.367 8.003 0.154 1.00 0.00 C ATOM 390 CD1 LEU A 23 104.778 7.430 1.433 1.00 0.00 C ATOM 391 CD2 LEU A 23 104.995 7.143 -1.039 1.00 0.00 C ATOM 0 H LEU A 23 104.591 11.681 -1.596 1.00 0.00 H new ATOM 0 HA LEU A 23 106.778 10.453 -0.013 1.00 0.00 H new ATOM 0 HB2 LEU A 23 104.610 9.871 0.889 1.00 0.00 H new ATOM 0 HB3 LEU A 23 104.014 9.433 -0.700 1.00 0.00 H new ATOM 0 HG LEU A 23 106.452 8.005 0.260 1.00 0.00 H new ATOM 0 HD11 LEU A 23 105.124 6.405 1.566 1.00 0.00 H new ATOM 0 HD12 LEU A 23 105.097 8.034 2.283 1.00 0.00 H new ATOM 0 HD13 LEU A 23 103.690 7.440 1.369 1.00 0.00 H new ATOM 0 HD21 LEU A 23 105.329 6.120 -0.868 1.00 0.00 H new ATOM 0 HD22 LEU A 23 103.913 7.154 -1.172 1.00 0.00 H new ATOM 0 HD23 LEU A 23 105.475 7.537 -1.935 1.00 0.00 H new ATOM 403 N ASN A 24 107.487 8.927 -1.944 1.00 0.00 N ATOM 404 CA ASN A 24 107.986 8.287 -3.150 1.00 0.00 C ATOM 405 C ASN A 24 106.831 7.539 -3.792 1.00 0.00 C ATOM 406 O ASN A 24 106.404 6.503 -3.286 1.00 0.00 O ATOM 407 CB ASN A 24 109.139 7.329 -2.825 1.00 0.00 C ATOM 408 CG ASN A 24 110.019 7.041 -4.028 1.00 0.00 C ATOM 409 OD1 ASN A 24 110.213 7.898 -4.889 1.00 0.00 O ATOM 410 ND2 ASN A 24 110.559 5.828 -4.090 1.00 0.00 N ATOM 0 H ASN A 24 107.993 8.697 -1.089 1.00 0.00 H new ATOM 0 HA ASN A 24 108.377 9.038 -3.837 1.00 0.00 H new ATOM 0 HB2 ASN A 24 109.748 7.757 -2.029 1.00 0.00 H new ATOM 0 HB3 ASN A 24 108.731 6.392 -2.446 1.00 0.00 H new ATOM 0 HD21 ASN A 24 111.161 5.577 -4.874 1.00 0.00 H new ATOM 0 HD22 ASN A 24 110.371 5.148 -3.353 1.00 0.00 H new ATOM 417 N GLU A 25 106.290 8.070 -4.883 1.00 0.00 N ATOM 418 CA GLU A 25 105.157 7.442 -5.538 1.00 0.00 C ATOM 419 C GLU A 25 105.457 5.979 -5.886 1.00 0.00 C ATOM 420 O GLU A 25 104.548 5.159 -6.001 1.00 0.00 O ATOM 421 CB GLU A 25 104.760 8.268 -6.761 1.00 0.00 C ATOM 422 CG GLU A 25 105.807 8.272 -7.863 1.00 0.00 C ATOM 423 CD GLU A 25 106.243 9.672 -8.250 1.00 0.00 C ATOM 424 OE1 GLU A 25 105.414 10.418 -8.814 1.00 0.00 O ATOM 425 OE2 GLU A 25 107.413 10.023 -7.989 1.00 0.00 O ATOM 0 H GLU A 25 106.617 8.928 -5.327 1.00 0.00 H new ATOM 0 HA GLU A 25 104.308 7.419 -4.855 1.00 0.00 H new ATOM 0 HB2 GLU A 25 103.824 7.879 -7.163 1.00 0.00 H new ATOM 0 HB3 GLU A 25 104.570 9.295 -6.449 1.00 0.00 H new ATOM 0 HG2 GLU A 25 106.677 7.703 -7.535 1.00 0.00 H new ATOM 0 HG3 GLU A 25 105.407 7.765 -8.741 1.00 0.00 H new ATOM 432 N GLU A 26 106.740 5.644 -5.984 1.00 0.00 N ATOM 433 CA GLU A 26 107.155 4.264 -6.233 1.00 0.00 C ATOM 434 C GLU A 26 106.799 3.422 -5.004 1.00 0.00 C ATOM 435 O GLU A 26 106.442 2.241 -5.100 1.00 0.00 O ATOM 436 CB GLU A 26 108.660 4.195 -6.504 1.00 0.00 C ATOM 437 CG GLU A 26 109.089 2.934 -7.235 1.00 0.00 C ATOM 438 CD GLU A 26 109.199 1.734 -6.315 1.00 0.00 C ATOM 439 OE1 GLU A 26 109.853 1.855 -5.257 1.00 0.00 O ATOM 440 OE2 GLU A 26 108.631 0.674 -6.651 1.00 0.00 O ATOM 0 H GLU A 26 107.510 6.307 -5.895 1.00 0.00 H new ATOM 0 HA GLU A 26 106.639 3.878 -7.112 1.00 0.00 H new ATOM 0 HB2 GLU A 26 108.955 5.064 -7.092 1.00 0.00 H new ATOM 0 HB3 GLU A 26 109.195 4.255 -5.556 1.00 0.00 H new ATOM 0 HG2 GLU A 26 108.372 2.716 -8.026 1.00 0.00 H new ATOM 0 HG3 GLU A 26 110.052 3.107 -7.716 1.00 0.00 H new ATOM 447 N GLN A 27 106.781 4.109 -3.864 1.00 0.00 N ATOM 448 CA GLN A 27 106.348 3.516 -2.611 1.00 0.00 C ATOM 449 C GLN A 27 104.825 3.454 -2.630 1.00 0.00 C ATOM 450 O GLN A 27 104.212 2.504 -2.138 1.00 0.00 O ATOM 451 CB GLN A 27 106.848 4.315 -1.404 1.00 0.00 C ATOM 452 CG GLN A 27 107.839 3.551 -0.537 1.00 0.00 C ATOM 453 CD GLN A 27 108.978 2.951 -1.337 1.00 0.00 C ATOM 454 OE1 GLN A 27 109.901 3.655 -1.750 1.00 0.00 O ATOM 455 NE2 GLN A 27 108.921 1.643 -1.559 1.00 0.00 N ATOM 0 H GLN A 27 107.065 5.086 -3.788 1.00 0.00 H new ATOM 0 HA GLN A 27 106.769 2.515 -2.513 1.00 0.00 H new ATOM 0 HB2 GLN A 27 107.318 5.233 -1.756 1.00 0.00 H new ATOM 0 HB3 GLN A 27 105.994 4.608 -0.793 1.00 0.00 H new ATOM 0 HG2 GLN A 27 108.246 4.222 0.219 1.00 0.00 H new ATOM 0 HG3 GLN A 27 107.314 2.756 -0.008 1.00 0.00 H new ATOM 0 HE21 GLN A 27 108.138 1.098 -1.198 1.00 0.00 H new ATOM 0 HE22 GLN A 27 109.660 1.183 -2.090 1.00 0.00 H new ATOM 464 N ARG A 28 104.229 4.488 -3.239 1.00 0.00 N ATOM 465 CA ARG A 28 102.782 4.587 -3.374 1.00 0.00 C ATOM 466 C ARG A 28 102.253 3.424 -4.196 1.00 0.00 C ATOM 467 O ARG A 28 101.133 2.970 -3.981 1.00 0.00 O ATOM 468 CB ARG A 28 102.376 5.902 -4.057 1.00 0.00 C ATOM 469 CG ARG A 28 102.406 7.123 -3.152 1.00 0.00 C ATOM 470 CD ARG A 28 101.451 8.208 -3.643 1.00 0.00 C ATOM 471 NE ARG A 28 102.005 8.982 -4.755 1.00 0.00 N ATOM 472 CZ ARG A 28 101.744 8.741 -6.039 1.00 0.00 C ATOM 473 NH1 ARG A 28 100.988 7.709 -6.393 1.00 0.00 N ATOM 474 NH2 ARG A 28 102.251 9.532 -6.975 1.00 0.00 N ATOM 0 H ARG A 28 104.739 5.271 -3.647 1.00 0.00 H new ATOM 0 HA ARG A 28 102.354 4.562 -2.372 1.00 0.00 H new ATOM 0 HB2 ARG A 28 103.041 6.077 -4.903 1.00 0.00 H new ATOM 0 HB3 ARG A 28 101.370 5.790 -4.461 1.00 0.00 H new ATOM 0 HG2 ARG A 28 102.136 6.831 -2.137 1.00 0.00 H new ATOM 0 HG3 ARG A 28 103.420 7.521 -3.110 1.00 0.00 H new ATOM 0 HD2 ARG A 28 100.514 7.748 -3.956 1.00 0.00 H new ATOM 0 HD3 ARG A 28 101.216 8.881 -2.818 1.00 0.00 H new ATOM 0 HE ARG A 28 102.631 9.756 -4.532 1.00 0.00 H new ATOM 0 HH11 ARG A 28 100.601 7.092 -5.679 1.00 0.00 H new ATOM 0 HH12 ARG A 28 100.794 7.533 -7.379 1.00 0.00 H new ATOM 0 HH21 ARG A 28 102.839 10.322 -6.711 1.00 0.00 H new ATOM 0 HH22 ARG A 28 102.053 9.350 -7.959 1.00 0.00 H new ATOM 488 N ASN A 29 103.071 2.936 -5.131 1.00 0.00 N ATOM 489 CA ASN A 29 102.689 1.811 -5.976 1.00 0.00 C ATOM 490 C ASN A 29 102.839 0.502 -5.215 1.00 0.00 C ATOM 491 O ASN A 29 101.916 -0.318 -5.169 1.00 0.00 O ATOM 492 CB ASN A 29 103.550 1.781 -7.240 1.00 0.00 C ATOM 493 CG ASN A 29 102.831 1.152 -8.418 1.00 0.00 C ATOM 494 OD1 ASN A 29 101.635 1.367 -8.617 1.00 0.00 O ATOM 495 ND2 ASN A 29 103.559 0.370 -9.208 1.00 0.00 N ATOM 0 H ASN A 29 104.003 3.305 -5.320 1.00 0.00 H new ATOM 0 HA ASN A 29 101.645 1.933 -6.263 1.00 0.00 H new ATOM 0 HB2 ASN A 29 103.845 2.798 -7.499 1.00 0.00 H new ATOM 0 HB3 ASN A 29 104.466 1.225 -7.039 1.00 0.00 H new ATOM 0 HD21 ASN A 29 103.129 -0.080 -10.017 1.00 0.00 H new ATOM 0 HD22 ASN A 29 104.547 0.219 -9.006 1.00 0.00 H new ATOM 502 N GLY A 30 104.008 0.315 -4.603 1.00 0.00 N ATOM 503 CA GLY A 30 104.248 -0.895 -3.837 1.00 0.00 C ATOM 504 C GLY A 30 103.155 -1.137 -2.817 1.00 0.00 C ATOM 505 O GLY A 30 102.793 -2.281 -2.532 1.00 0.00 O ATOM 0 H GLY A 30 104.786 0.974 -4.624 1.00 0.00 H new ATOM 0 HA2 GLY A 30 104.310 -1.748 -4.513 1.00 0.00 H new ATOM 0 HA3 GLY A 30 105.210 -0.820 -3.329 1.00 0.00 H new ATOM 509 N PHE A 31 102.620 -0.045 -2.278 1.00 0.00 N ATOM 510 CA PHE A 31 101.551 -0.118 -1.291 1.00 0.00 C ATOM 511 C PHE A 31 100.251 -0.592 -1.932 1.00 0.00 C ATOM 512 O PHE A 31 99.439 -1.254 -1.287 1.00 0.00 O ATOM 513 CB PHE A 31 101.349 1.246 -0.625 1.00 0.00 C ATOM 514 CG PHE A 31 102.440 1.590 0.347 1.00 0.00 C ATOM 515 CD1 PHE A 31 102.872 0.652 1.268 1.00 0.00 C ATOM 516 CD2 PHE A 31 103.040 2.842 0.337 1.00 0.00 C ATOM 517 CE1 PHE A 31 103.879 0.951 2.160 1.00 0.00 C ATOM 518 CE2 PHE A 31 104.051 3.145 1.228 1.00 0.00 C ATOM 519 CZ PHE A 31 104.472 2.198 2.141 1.00 0.00 C ATOM 0 H PHE A 31 102.912 0.904 -2.511 1.00 0.00 H new ATOM 0 HA PHE A 31 101.839 -0.842 -0.529 1.00 0.00 H new ATOM 0 HB2 PHE A 31 101.299 2.016 -1.395 1.00 0.00 H new ATOM 0 HB3 PHE A 31 100.391 1.252 -0.105 1.00 0.00 H new ATOM 0 HD1 PHE A 31 102.415 -0.326 1.288 1.00 0.00 H new ATOM 0 HD2 PHE A 31 102.713 3.586 -0.374 1.00 0.00 H new ATOM 0 HE1 PHE A 31 104.205 0.209 2.874 1.00 0.00 H new ATOM 0 HE2 PHE A 31 104.512 4.122 1.211 1.00 0.00 H new ATOM 0 HZ PHE A 31 105.263 2.432 2.838 1.00 0.00 H new ATOM 529 N ILE A 32 100.060 -0.253 -3.204 1.00 0.00 N ATOM 530 CA ILE A 32 98.854 -0.654 -3.925 1.00 0.00 C ATOM 531 C ILE A 32 98.848 -2.151 -4.179 1.00 0.00 C ATOM 532 O ILE A 32 97.838 -2.816 -3.984 1.00 0.00 O ATOM 533 CB ILE A 32 98.701 0.057 -5.289 1.00 0.00 C ATOM 534 CG1 ILE A 32 99.336 1.444 -5.270 1.00 0.00 C ATOM 535 CG2 ILE A 32 97.232 0.155 -5.669 1.00 0.00 C ATOM 536 CD1 ILE A 32 99.265 2.151 -6.605 1.00 0.00 C ATOM 0 H ILE A 32 100.720 0.295 -3.755 1.00 0.00 H new ATOM 0 HA ILE A 32 98.021 -0.364 -3.284 1.00 0.00 H new ATOM 0 HB ILE A 32 99.224 -0.539 -6.037 1.00 0.00 H new ATOM 0 HG12 ILE A 32 98.838 2.054 -4.516 1.00 0.00 H new ATOM 0 HG13 ILE A 32 100.380 1.354 -4.969 1.00 0.00 H new ATOM 0 HG21 ILE A 32 97.138 0.658 -6.632 1.00 0.00 H new ATOM 0 HG22 ILE A 32 96.807 -0.846 -5.739 1.00 0.00 H new ATOM 0 HG23 ILE A 32 96.697 0.724 -4.909 1.00 0.00 H new ATOM 0 HD11 ILE A 32 99.734 3.131 -6.523 1.00 0.00 H new ATOM 0 HD12 ILE A 32 99.788 1.561 -7.358 1.00 0.00 H new ATOM 0 HD13 ILE A 32 98.222 2.271 -6.898 1.00 0.00 H new ATOM 548 N GLN A 33 99.982 -2.677 -4.621 1.00 0.00 N ATOM 549 CA GLN A 33 100.085 -4.104 -4.905 1.00 0.00 C ATOM 550 C GLN A 33 99.922 -4.923 -3.628 1.00 0.00 C ATOM 551 O GLN A 33 99.118 -5.865 -3.574 1.00 0.00 O ATOM 552 CB GLN A 33 101.429 -4.421 -5.560 1.00 0.00 C ATOM 553 CG GLN A 33 101.719 -3.581 -6.794 1.00 0.00 C ATOM 554 CD GLN A 33 103.145 -3.738 -7.284 1.00 0.00 C ATOM 555 OE1 GLN A 33 103.608 -4.851 -7.535 1.00 0.00 O ATOM 556 NE2 GLN A 33 103.849 -2.621 -7.422 1.00 0.00 N ATOM 0 H GLN A 33 100.836 -2.145 -4.790 1.00 0.00 H new ATOM 0 HA GLN A 33 99.283 -4.371 -5.594 1.00 0.00 H new ATOM 0 HB2 GLN A 33 102.224 -4.267 -4.831 1.00 0.00 H new ATOM 0 HB3 GLN A 33 101.450 -5.475 -5.836 1.00 0.00 H new ATOM 0 HG2 GLN A 33 101.032 -3.864 -7.591 1.00 0.00 H new ATOM 0 HG3 GLN A 33 101.530 -2.532 -6.567 1.00 0.00 H new ATOM 0 HE21 GLN A 33 103.424 -1.720 -7.202 1.00 0.00 H new ATOM 0 HE22 GLN A 33 104.815 -2.664 -7.748 1.00 0.00 H new ATOM 565 N SER A 34 100.677 -4.549 -2.597 1.00 0.00 N ATOM 566 CA SER A 34 100.617 -5.240 -1.316 1.00 0.00 C ATOM 567 C SER A 34 99.237 -5.102 -0.692 1.00 0.00 C ATOM 568 O SER A 34 98.689 -6.063 -0.150 1.00 0.00 O ATOM 569 CB SER A 34 101.681 -4.687 -0.361 1.00 0.00 C ATOM 570 OG SER A 34 101.780 -5.484 0.807 1.00 0.00 O ATOM 0 H SER A 34 101.336 -3.771 -2.626 1.00 0.00 H new ATOM 0 HA SER A 34 100.814 -6.298 -1.492 1.00 0.00 H new ATOM 0 HB2 SER A 34 102.646 -4.655 -0.866 1.00 0.00 H new ATOM 0 HB3 SER A 34 101.431 -3.662 -0.086 1.00 0.00 H new ATOM 0 HG SER A 34 102.466 -5.112 1.400 1.00 0.00 H new ATOM 576 N LEU A 35 98.676 -3.902 -0.771 1.00 0.00 N ATOM 577 CA LEU A 35 97.357 -3.647 -0.212 1.00 0.00 C ATOM 578 C LEU A 35 96.268 -4.275 -1.071 1.00 0.00 C ATOM 579 O LEU A 35 95.330 -4.877 -0.556 1.00 0.00 O ATOM 580 CB LEU A 35 97.100 -2.144 -0.079 1.00 0.00 C ATOM 581 CG LEU A 35 95.669 -1.771 0.313 1.00 0.00 C ATOM 582 CD1 LEU A 35 95.303 -2.401 1.649 1.00 0.00 C ATOM 583 CD2 LEU A 35 95.503 -0.259 0.364 1.00 0.00 C ATOM 0 H LEU A 35 99.112 -3.094 -1.215 1.00 0.00 H new ATOM 0 HA LEU A 35 97.330 -4.100 0.779 1.00 0.00 H new ATOM 0 HB2 LEU A 35 97.784 -1.737 0.666 1.00 0.00 H new ATOM 0 HB3 LEU A 35 97.339 -1.663 -1.028 1.00 0.00 H new ATOM 0 HG LEU A 35 94.990 -2.160 -0.446 1.00 0.00 H new ATOM 0 HD11 LEU A 35 94.282 -2.126 1.913 1.00 0.00 H new ATOM 0 HD12 LEU A 35 95.378 -3.486 1.573 1.00 0.00 H new ATOM 0 HD13 LEU A 35 95.986 -2.043 2.419 1.00 0.00 H new ATOM 0 HD21 LEU A 35 94.478 -0.015 0.645 1.00 0.00 H new ATOM 0 HD22 LEU A 35 96.190 0.158 1.100 1.00 0.00 H new ATOM 0 HD23 LEU A 35 95.721 0.164 -0.616 1.00 0.00 H new ATOM 595 N LYS A 36 96.387 -4.118 -2.385 1.00 0.00 N ATOM 596 CA LYS A 36 95.389 -4.655 -3.300 1.00 0.00 C ATOM 597 C LYS A 36 95.148 -6.140 -3.046 1.00 0.00 C ATOM 598 O LYS A 36 94.014 -6.545 -2.790 1.00 0.00 O ATOM 599 CB LYS A 36 95.814 -4.436 -4.757 1.00 0.00 C ATOM 600 CG LYS A 36 95.420 -3.073 -5.314 1.00 0.00 C ATOM 601 CD LYS A 36 93.917 -2.856 -5.251 1.00 0.00 C ATOM 602 CE LYS A 36 93.531 -1.962 -4.084 1.00 0.00 C ATOM 603 NZ LYS A 36 92.489 -0.970 -4.466 1.00 0.00 N ATOM 0 H LYS A 36 97.159 -3.627 -2.837 1.00 0.00 H new ATOM 0 HA LYS A 36 94.457 -4.120 -3.120 1.00 0.00 H new ATOM 0 HB2 LYS A 36 96.895 -4.550 -4.831 1.00 0.00 H new ATOM 0 HB3 LYS A 36 95.368 -5.214 -5.377 1.00 0.00 H new ATOM 0 HG2 LYS A 36 95.925 -2.289 -4.750 1.00 0.00 H new ATOM 0 HG3 LYS A 36 95.757 -2.990 -6.347 1.00 0.00 H new ATOM 0 HD2 LYS A 36 93.574 -2.407 -6.183 1.00 0.00 H new ATOM 0 HD3 LYS A 36 93.413 -3.818 -5.156 1.00 0.00 H new ATOM 0 HE2 LYS A 36 93.163 -2.576 -3.262 1.00 0.00 H new ATOM 0 HE3 LYS A 36 94.415 -1.438 -3.720 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 92.253 -0.380 -3.643 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 92.849 -0.367 -5.233 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 91.636 -1.470 -4.789 1.00 0.00 H new ATOM 617 N ASP A 37 96.193 -6.961 -3.146 1.00 0.00 N ATOM 618 CA ASP A 37 96.038 -8.403 -2.950 1.00 0.00 C ATOM 619 C ASP A 37 95.668 -8.783 -1.513 1.00 0.00 C ATOM 620 O ASP A 37 95.300 -9.931 -1.255 1.00 0.00 O ATOM 621 CB ASP A 37 97.327 -9.121 -3.349 1.00 0.00 C ATOM 622 CG ASP A 37 97.079 -10.545 -3.804 1.00 0.00 C ATOM 623 OD1 ASP A 37 96.486 -10.727 -4.887 1.00 0.00 O ATOM 624 OD2 ASP A 37 97.477 -11.479 -3.075 1.00 0.00 O ATOM 0 H ASP A 37 97.144 -6.659 -3.359 1.00 0.00 H new ATOM 0 HA ASP A 37 95.210 -8.716 -3.586 1.00 0.00 H new ATOM 0 HB2 ASP A 37 97.815 -8.566 -4.150 1.00 0.00 H new ATOM 0 HB3 ASP A 37 98.013 -9.128 -2.502 1.00 0.00 H new ATOM 629 N ASP A 38 95.774 -7.848 -0.571 1.00 0.00 N ATOM 630 CA ASP A 38 95.453 -8.161 0.824 1.00 0.00 C ATOM 631 C ASP A 38 94.858 -6.965 1.570 1.00 0.00 C ATOM 632 O ASP A 38 95.478 -5.906 1.654 1.00 0.00 O ATOM 633 CB ASP A 38 96.707 -8.640 1.555 1.00 0.00 C ATOM 634 CG ASP A 38 96.434 -9.824 2.463 1.00 0.00 C ATOM 635 OD1 ASP A 38 96.134 -10.917 1.939 1.00 0.00 O ATOM 636 OD2 ASP A 38 96.522 -9.658 3.698 1.00 0.00 O ATOM 0 H ASP A 38 96.073 -6.887 -0.740 1.00 0.00 H new ATOM 0 HA ASP A 38 94.701 -8.950 0.808 1.00 0.00 H new ATOM 0 HB2 ASP A 38 97.467 -8.915 0.824 1.00 0.00 H new ATOM 0 HB3 ASP A 38 97.115 -7.820 2.146 1.00 0.00 H new ATOM 641 N PRO A 39 93.649 -7.129 2.144 1.00 0.00 N ATOM 642 CA PRO A 39 92.977 -6.072 2.903 1.00 0.00 C ATOM 643 C PRO A 39 93.393 -6.059 4.371 1.00 0.00 C ATOM 644 O PRO A 39 93.264 -5.041 5.056 1.00 0.00 O ATOM 645 CB PRO A 39 91.515 -6.487 2.796 1.00 0.00 C ATOM 646 CG PRO A 39 91.572 -7.977 2.837 1.00 0.00 C ATOM 647 CD PRO A 39 92.838 -8.365 2.110 1.00 0.00 C ATOM 0 HA PRO A 39 93.208 -5.076 2.525 1.00 0.00 H new ATOM 0 HB2 PRO A 39 90.923 -6.085 3.618 1.00 0.00 H new ATOM 0 HB3 PRO A 39 91.062 -6.128 1.872 1.00 0.00 H new ATOM 0 HG2 PRO A 39 91.586 -8.339 3.865 1.00 0.00 H new ATOM 0 HG3 PRO A 39 90.697 -8.414 2.357 1.00 0.00 H new ATOM 0 HD2 PRO A 39 93.347 -9.193 2.604 1.00 0.00 H new ATOM 0 HD3 PRO A 39 92.632 -8.682 1.088 1.00 0.00 H new ATOM 655 N SER A 40 93.935 -7.188 4.827 1.00 0.00 N ATOM 656 CA SER A 40 94.401 -7.319 6.203 1.00 0.00 C ATOM 657 C SER A 40 95.633 -6.457 6.432 1.00 0.00 C ATOM 658 O SER A 40 95.999 -6.162 7.569 1.00 0.00 O ATOM 659 CB SER A 40 94.719 -8.781 6.524 1.00 0.00 C ATOM 660 OG SER A 40 94.489 -9.065 7.893 1.00 0.00 O ATOM 0 H SER A 40 94.061 -8.026 4.260 1.00 0.00 H new ATOM 0 HA SER A 40 93.606 -6.979 6.867 1.00 0.00 H new ATOM 0 HB2 SER A 40 94.104 -9.434 5.906 1.00 0.00 H new ATOM 0 HB3 SER A 40 95.759 -8.993 6.275 1.00 0.00 H new ATOM 0 HG SER A 40 94.698 -10.006 8.072 1.00 0.00 H new ATOM 666 N GLN A 41 96.268 -6.058 5.338 1.00 0.00 N ATOM 667 CA GLN A 41 97.458 -5.232 5.402 1.00 0.00 C ATOM 668 C GLN A 41 97.101 -3.750 5.421 1.00 0.00 C ATOM 669 O GLN A 41 97.933 -2.919 5.774 1.00 0.00 O ATOM 670 CB GLN A 41 98.353 -5.523 4.195 1.00 0.00 C ATOM 671 CG GLN A 41 99.010 -6.894 4.238 1.00 0.00 C ATOM 672 CD GLN A 41 99.829 -7.190 2.996 1.00 0.00 C ATOM 673 OE1 GLN A 41 99.282 -7.499 1.937 1.00 0.00 O ATOM 674 NE2 GLN A 41 101.148 -7.099 3.120 1.00 0.00 N ATOM 0 H GLN A 41 95.973 -6.297 4.391 1.00 0.00 H new ATOM 0 HA GLN A 41 97.987 -5.471 6.325 1.00 0.00 H new ATOM 0 HB2 GLN A 41 97.758 -5.443 3.285 1.00 0.00 H new ATOM 0 HB3 GLN A 41 99.129 -4.760 4.137 1.00 0.00 H new ATOM 0 HG2 GLN A 41 99.653 -6.957 5.116 1.00 0.00 H new ATOM 0 HG3 GLN A 41 98.241 -7.658 4.351 1.00 0.00 H new ATOM 0 HE21 GLN A 41 101.559 -6.840 4.017 1.00 0.00 H new ATOM 0 HE22 GLN A 41 101.750 -7.288 2.319 1.00 0.00 H new ATOM 683 N SER A 42 95.865 -3.419 5.029 1.00 0.00 N ATOM 684 CA SER A 42 95.424 -2.022 4.982 1.00 0.00 C ATOM 685 C SER A 42 95.932 -1.203 6.168 1.00 0.00 C ATOM 686 O SER A 42 96.259 -0.028 6.018 1.00 0.00 O ATOM 687 CB SER A 42 93.902 -1.944 4.931 1.00 0.00 C ATOM 688 OG SER A 42 93.338 -2.200 6.205 1.00 0.00 O ATOM 0 H SER A 42 95.157 -4.095 4.742 1.00 0.00 H new ATOM 0 HA SER A 42 95.851 -1.594 4.075 1.00 0.00 H new ATOM 0 HB2 SER A 42 93.596 -0.956 4.586 1.00 0.00 H new ATOM 0 HB3 SER A 42 93.521 -2.666 4.209 1.00 0.00 H new ATOM 0 HG SER A 42 93.124 -3.153 6.283 1.00 0.00 H new ATOM 694 N ALA A 43 95.987 -1.817 7.340 1.00 0.00 N ATOM 695 CA ALA A 43 96.447 -1.120 8.537 1.00 0.00 C ATOM 696 C ALA A 43 97.964 -0.975 8.552 1.00 0.00 C ATOM 697 O ALA A 43 98.498 0.091 8.873 1.00 0.00 O ATOM 698 CB ALA A 43 95.980 -1.858 9.783 1.00 0.00 C ATOM 0 H ALA A 43 95.721 -2.790 7.490 1.00 0.00 H new ATOM 0 HA ALA A 43 96.016 -0.119 8.527 1.00 0.00 H new ATOM 0 HB1 ALA A 43 96.328 -1.330 10.671 1.00 0.00 H new ATOM 0 HB2 ALA A 43 94.891 -1.904 9.792 1.00 0.00 H new ATOM 0 HB3 ALA A 43 96.386 -2.870 9.780 1.00 0.00 H new ATOM 704 N ASN A 44 98.653 -2.054 8.208 1.00 0.00 N ATOM 705 CA ASN A 44 100.108 -2.058 8.193 1.00 0.00 C ATOM 706 C ASN A 44 100.648 -1.152 7.096 1.00 0.00 C ATOM 707 O ASN A 44 101.669 -0.493 7.274 1.00 0.00 O ATOM 708 CB ASN A 44 100.622 -3.485 7.995 1.00 0.00 C ATOM 709 CG ASN A 44 102.063 -3.651 8.435 1.00 0.00 C ATOM 710 OD1 ASN A 44 102.430 -3.292 9.553 1.00 0.00 O ATOM 711 ND2 ASN A 44 102.890 -4.200 7.552 1.00 0.00 N ATOM 0 H ASN A 44 98.226 -2.939 7.935 1.00 0.00 H new ATOM 0 HA ASN A 44 100.461 -1.676 9.151 1.00 0.00 H new ATOM 0 HB2 ASN A 44 99.993 -4.175 8.557 1.00 0.00 H new ATOM 0 HB3 ASN A 44 100.533 -3.757 6.943 1.00 0.00 H new ATOM 0 HD21 ASN A 44 103.872 -4.338 7.790 1.00 0.00 H new ATOM 0 HD22 ASN A 44 102.543 -4.483 6.636 1.00 0.00 H new ATOM 718 N LEU A 45 99.954 -1.135 5.963 1.00 0.00 N ATOM 719 CA LEU A 45 100.352 -0.326 4.819 1.00 0.00 C ATOM 720 C LEU A 45 100.019 1.143 5.026 1.00 0.00 C ATOM 721 O LEU A 45 100.834 2.015 4.741 1.00 0.00 O ATOM 722 CB LEU A 45 99.661 -0.833 3.557 1.00 0.00 C ATOM 723 CG LEU A 45 100.456 -1.838 2.718 1.00 0.00 C ATOM 724 CD1 LEU A 45 101.535 -2.539 3.536 1.00 0.00 C ATOM 725 CD2 LEU A 45 99.524 -2.859 2.111 1.00 0.00 C ATOM 0 H LEU A 45 99.104 -1.679 5.813 1.00 0.00 H new ATOM 0 HA LEU A 45 101.433 -0.416 4.711 1.00 0.00 H new ATOM 0 HB2 LEU A 45 98.716 -1.295 3.844 1.00 0.00 H new ATOM 0 HB3 LEU A 45 99.419 0.024 2.929 1.00 0.00 H new ATOM 0 HG LEU A 45 100.954 -1.280 1.925 1.00 0.00 H new ATOM 0 HD11 LEU A 45 102.074 -3.242 2.901 1.00 0.00 H new ATOM 0 HD12 LEU A 45 102.232 -1.799 3.930 1.00 0.00 H new ATOM 0 HD13 LEU A 45 101.072 -3.078 4.363 1.00 0.00 H new ATOM 0 HD21 LEU A 45 100.099 -3.569 1.517 1.00 0.00 H new ATOM 0 HD22 LEU A 45 99.000 -3.391 2.905 1.00 0.00 H new ATOM 0 HD23 LEU A 45 98.798 -2.355 1.472 1.00 0.00 H new ATOM 737 N LEU A 46 98.817 1.418 5.511 1.00 0.00 N ATOM 738 CA LEU A 46 98.400 2.793 5.739 1.00 0.00 C ATOM 739 C LEU A 46 99.265 3.438 6.813 1.00 0.00 C ATOM 740 O LEU A 46 99.545 4.635 6.761 1.00 0.00 O ATOM 741 CB LEU A 46 96.922 2.858 6.131 1.00 0.00 C ATOM 742 CG LEU A 46 95.961 3.046 4.957 1.00 0.00 C ATOM 743 CD1 LEU A 46 96.222 4.375 4.264 1.00 0.00 C ATOM 744 CD2 LEU A 46 96.098 1.891 3.974 1.00 0.00 C ATOM 0 H LEU A 46 98.119 0.714 5.752 1.00 0.00 H new ATOM 0 HA LEU A 46 98.528 3.347 4.809 1.00 0.00 H new ATOM 0 HB2 LEU A 46 96.658 1.940 6.656 1.00 0.00 H new ATOM 0 HB3 LEU A 46 96.782 3.679 6.834 1.00 0.00 H new ATOM 0 HG LEU A 46 94.940 3.055 5.339 1.00 0.00 H new ATOM 0 HD11 LEU A 46 95.529 4.493 3.431 1.00 0.00 H new ATOM 0 HD12 LEU A 46 96.078 5.190 4.974 1.00 0.00 H new ATOM 0 HD13 LEU A 46 97.246 4.396 3.891 1.00 0.00 H new ATOM 0 HD21 LEU A 46 95.408 2.037 3.143 1.00 0.00 H new ATOM 0 HD22 LEU A 46 97.120 1.854 3.596 1.00 0.00 H new ATOM 0 HD23 LEU A 46 95.864 0.954 4.479 1.00 0.00 H new ATOM 756 N ALA A 47 99.697 2.638 7.784 1.00 0.00 N ATOM 757 CA ALA A 47 100.539 3.140 8.861 1.00 0.00 C ATOM 758 C ALA A 47 101.976 3.348 8.390 1.00 0.00 C ATOM 759 O ALA A 47 102.599 4.365 8.701 1.00 0.00 O ATOM 760 CB ALA A 47 100.500 2.184 10.043 1.00 0.00 C ATOM 0 H ALA A 47 99.478 1.644 7.846 1.00 0.00 H new ATOM 0 HA ALA A 47 100.149 4.108 9.174 1.00 0.00 H new ATOM 0 HB1 ALA A 47 101.133 2.568 10.843 1.00 0.00 H new ATOM 0 HB2 ALA A 47 99.475 2.092 10.403 1.00 0.00 H new ATOM 0 HB3 ALA A 47 100.864 1.205 9.731 1.00 0.00 H new ATOM 766 N GLU A 48 102.500 2.382 7.636 1.00 0.00 N ATOM 767 CA GLU A 48 103.868 2.469 7.128 1.00 0.00 C ATOM 768 C GLU A 48 103.980 3.519 6.026 1.00 0.00 C ATOM 769 O GLU A 48 104.942 4.286 5.982 1.00 0.00 O ATOM 770 CB GLU A 48 104.350 1.104 6.613 1.00 0.00 C ATOM 771 CG GLU A 48 103.496 0.496 5.505 1.00 0.00 C ATOM 772 CD GLU A 48 103.795 -0.977 5.296 1.00 0.00 C ATOM 773 OE1 GLU A 48 103.311 -1.803 6.098 1.00 0.00 O ATOM 774 OE2 GLU A 48 104.519 -1.306 4.334 1.00 0.00 O ATOM 0 H GLU A 48 102.001 1.535 7.365 1.00 0.00 H new ATOM 0 HA GLU A 48 104.508 2.772 7.956 1.00 0.00 H new ATOM 0 HB2 GLU A 48 105.371 1.210 6.247 1.00 0.00 H new ATOM 0 HB3 GLU A 48 104.382 0.407 7.450 1.00 0.00 H new ATOM 0 HG2 GLU A 48 102.441 0.620 5.752 1.00 0.00 H new ATOM 0 HG3 GLU A 48 103.671 1.036 4.575 1.00 0.00 H new ATOM 781 N ALA A 49 102.992 3.548 5.145 1.00 0.00 N ATOM 782 CA ALA A 49 102.972 4.501 4.043 1.00 0.00 C ATOM 783 C ALA A 49 102.769 5.927 4.547 1.00 0.00 C ATOM 784 O ALA A 49 103.439 6.855 4.093 1.00 0.00 O ATOM 785 CB ALA A 49 101.882 4.128 3.051 1.00 0.00 C ATOM 0 H ALA A 49 102.189 2.920 5.171 1.00 0.00 H new ATOM 0 HA ALA A 49 103.939 4.460 3.541 1.00 0.00 H new ATOM 0 HB1 ALA A 49 101.875 4.846 2.231 1.00 0.00 H new ATOM 0 HB2 ALA A 49 102.074 3.130 2.658 1.00 0.00 H new ATOM 0 HB3 ALA A 49 100.914 4.140 3.552 1.00 0.00 H new ATOM 791 N LYS A 50 101.840 6.100 5.483 1.00 0.00 N ATOM 792 CA LYS A 50 101.559 7.419 6.035 1.00 0.00 C ATOM 793 C LYS A 50 102.767 7.971 6.786 1.00 0.00 C ATOM 794 O LYS A 50 103.242 9.067 6.486 1.00 0.00 O ATOM 795 CB LYS A 50 100.341 7.365 6.956 1.00 0.00 C ATOM 796 CG LYS A 50 99.021 7.342 6.202 1.00 0.00 C ATOM 797 CD LYS A 50 97.834 7.399 7.148 1.00 0.00 C ATOM 798 CE LYS A 50 97.217 8.788 7.185 1.00 0.00 C ATOM 799 NZ LYS A 50 96.740 9.220 5.842 1.00 0.00 N ATOM 0 H LYS A 50 101.273 5.347 5.872 1.00 0.00 H new ATOM 0 HA LYS A 50 101.342 8.090 5.204 1.00 0.00 H new ATOM 0 HB2 LYS A 50 100.408 6.477 7.585 1.00 0.00 H new ATOM 0 HB3 LYS A 50 100.357 8.229 7.621 1.00 0.00 H new ATOM 0 HG2 LYS A 50 98.980 8.187 5.514 1.00 0.00 H new ATOM 0 HG3 LYS A 50 98.962 6.436 5.598 1.00 0.00 H new ATOM 0 HD2 LYS A 50 97.083 6.674 6.835 1.00 0.00 H new ATOM 0 HD3 LYS A 50 98.153 7.114 8.151 1.00 0.00 H new ATOM 0 HE2 LYS A 50 96.383 8.796 7.886 1.00 0.00 H new ATOM 0 HE3 LYS A 50 97.952 9.502 7.556 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 95.961 9.900 5.952 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 97.521 9.671 5.324 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 96.404 8.392 5.310 1.00 0.00 H new ATOM 813 N LYS A 51 103.269 7.210 7.757 1.00 0.00 N ATOM 814 CA LYS A 51 104.429 7.643 8.530 1.00 0.00 C ATOM 815 C LYS A 51 105.635 7.840 7.614 1.00 0.00 C ATOM 816 O LYS A 51 106.470 8.721 7.842 1.00 0.00 O ATOM 817 CB LYS A 51 104.754 6.630 9.635 1.00 0.00 C ATOM 818 CG LYS A 51 105.278 5.296 9.121 1.00 0.00 C ATOM 819 CD LYS A 51 106.713 5.049 9.563 1.00 0.00 C ATOM 820 CE LYS A 51 107.702 5.328 8.442 1.00 0.00 C ATOM 821 NZ LYS A 51 108.486 6.569 8.689 1.00 0.00 N ATOM 0 H LYS A 51 102.895 6.300 8.025 1.00 0.00 H new ATOM 0 HA LYS A 51 104.191 8.597 9.001 1.00 0.00 H new ATOM 0 HB2 LYS A 51 105.495 7.065 10.305 1.00 0.00 H new ATOM 0 HB3 LYS A 51 103.855 6.452 10.226 1.00 0.00 H new ATOM 0 HG2 LYS A 51 104.641 4.490 9.485 1.00 0.00 H new ATOM 0 HG3 LYS A 51 105.224 5.278 8.032 1.00 0.00 H new ATOM 0 HD2 LYS A 51 106.945 5.683 10.419 1.00 0.00 H new ATOM 0 HD3 LYS A 51 106.819 4.016 9.894 1.00 0.00 H new ATOM 0 HE2 LYS A 51 108.383 4.483 8.340 1.00 0.00 H new ATOM 0 HE3 LYS A 51 107.164 5.420 7.498 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 109.036 6.807 7.839 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 107.837 7.351 8.912 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 109.133 6.417 9.489 1.00 0.00 H new ATOM 835 N LEU A 52 105.710 7.022 6.568 1.00 0.00 N ATOM 836 CA LEU A 52 106.800 7.106 5.604 1.00 0.00 C ATOM 837 C LEU A 52 106.818 8.478 4.935 1.00 0.00 C ATOM 838 O LEU A 52 107.834 9.166 4.942 1.00 0.00 O ATOM 839 CB LEU A 52 106.656 6.004 4.552 1.00 0.00 C ATOM 840 CG LEU A 52 107.643 6.081 3.386 1.00 0.00 C ATOM 841 CD1 LEU A 52 109.018 5.596 3.819 1.00 0.00 C ATOM 842 CD2 LEU A 52 107.136 5.266 2.205 1.00 0.00 C ATOM 0 H LEU A 52 105.026 6.292 6.367 1.00 0.00 H new ATOM 0 HA LEU A 52 107.744 6.968 6.132 1.00 0.00 H new ATOM 0 HB2 LEU A 52 106.774 5.038 5.043 1.00 0.00 H new ATOM 0 HB3 LEU A 52 105.643 6.037 4.152 1.00 0.00 H new ATOM 0 HG LEU A 52 107.729 7.122 3.074 1.00 0.00 H new ATOM 0 HD11 LEU A 52 109.707 5.658 2.977 1.00 0.00 H new ATOM 0 HD12 LEU A 52 109.384 6.220 4.634 1.00 0.00 H new ATOM 0 HD13 LEU A 52 108.949 4.562 4.157 1.00 0.00 H new ATOM 0 HD21 LEU A 52 107.850 5.332 1.384 1.00 0.00 H new ATOM 0 HD22 LEU A 52 107.022 4.224 2.504 1.00 0.00 H new ATOM 0 HD23 LEU A 52 106.172 5.658 1.880 1.00 0.00 H new ATOM 854 N ASN A 53 105.693 8.851 4.335 1.00 0.00 N ATOM 855 CA ASN A 53 105.581 10.126 3.623 1.00 0.00 C ATOM 856 C ASN A 53 106.115 11.284 4.464 1.00 0.00 C ATOM 857 O ASN A 53 106.924 12.083 3.989 1.00 0.00 O ATOM 858 CB ASN A 53 104.116 10.388 3.257 1.00 0.00 C ATOM 859 CG ASN A 53 103.911 11.730 2.579 1.00 0.00 C ATOM 860 OD1 ASN A 53 104.847 12.309 2.027 1.00 0.00 O ATOM 861 ND2 ASN A 53 102.681 12.232 2.618 1.00 0.00 N ATOM 0 H ASN A 53 104.842 8.289 4.326 1.00 0.00 H new ATOM 0 HA ASN A 53 106.183 10.060 2.717 1.00 0.00 H new ATOM 0 HB2 ASN A 53 103.764 9.595 2.597 1.00 0.00 H new ATOM 0 HB3 ASN A 53 103.507 10.345 4.160 1.00 0.00 H new ATOM 0 HD21 ASN A 53 102.483 13.131 2.179 1.00 0.00 H new ATOM 0 HD22 ASN A 53 101.935 11.718 3.087 1.00 0.00 H new ATOM 868 N ASP A 54 105.674 11.373 5.708 1.00 0.00 N ATOM 869 CA ASP A 54 106.128 12.440 6.589 1.00 0.00 C ATOM 870 C ASP A 54 107.645 12.402 6.770 1.00 0.00 C ATOM 871 O ASP A 54 108.328 13.409 6.584 1.00 0.00 O ATOM 872 CB ASP A 54 105.441 12.330 7.951 1.00 0.00 C ATOM 873 CG ASP A 54 103.954 12.616 7.875 1.00 0.00 C ATOM 874 OD1 ASP A 54 103.583 13.803 7.752 1.00 0.00 O ATOM 875 OD2 ASP A 54 103.160 11.655 7.943 1.00 0.00 O ATOM 0 H ASP A 54 105.008 10.726 6.129 1.00 0.00 H new ATOM 0 HA ASP A 54 105.863 13.390 6.126 1.00 0.00 H new ATOM 0 HB2 ASP A 54 105.595 11.328 8.352 1.00 0.00 H new ATOM 0 HB3 ASP A 54 105.907 13.028 8.647 1.00 0.00 H new ATOM 880 N ALA A 55 108.160 11.241 7.163 1.00 0.00 N ATOM 881 CA ALA A 55 109.591 11.070 7.407 1.00 0.00 C ATOM 882 C ALA A 55 110.457 11.309 6.165 1.00 0.00 C ATOM 883 O ALA A 55 111.473 12.000 6.241 1.00 0.00 O ATOM 884 CB ALA A 55 109.856 9.678 7.962 1.00 0.00 C ATOM 0 H ALA A 55 107.605 10.400 7.320 1.00 0.00 H new ATOM 0 HA ALA A 55 109.876 11.831 8.133 1.00 0.00 H new ATOM 0 HB1 ALA A 55 110.924 9.555 8.142 1.00 0.00 H new ATOM 0 HB2 ALA A 55 109.313 9.550 8.898 1.00 0.00 H new ATOM 0 HB3 ALA A 55 109.521 8.930 7.243 1.00 0.00 H new