USER MOD reduce.3.24.130724 H: found=0, std=0, add=327, rem=0, adj=19 USER MOD reduce.3.24.130724 removed 321 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 674 CYS SG : rot 140:sc= 0.16 USER MOD Set 1.2: A 677 CYS SG : rot -50:sc= 1.61 USER MOD Set 1.3: A 695 HIS : no HD1:sc= -7.13! C(o=-5.3!,f=-10!) USER MOD Set 1.4: A 699 CYS SG : rot 26:sc= 0.0504 USER MOD Set 2.1: A 696 HIS :FLIP no HE2:sc= -9.79! C(o=-17!,f=-14!) USER MOD Set 2.2: A 697 HIS :FLIP no HE2:sc= -4.23 F(o=-15!,f=-14) USER MOD Set 3.1: A 663 CYS SG : rot -161:sc= -0.392 USER MOD Set 3.2: A 665 ASN : amide:sc= -3.45! C(o=1.4!,f=-0.36!) USER MOD Set 3.3: A 666 CYS SG : rot 146:sc= 1.25 USER MOD Set 3.4: A 683 CYS SG : rot -27:sc= 1.46 USER MOD Set 3.5: A 687 CYS SG : rot -106:sc= 2.55 USER MOD Set 3.6: A 690 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 662 SER OG : rot -11:sc= 0.656 USER MOD Single : A 669 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 671 SER OG : rot -4:sc= 0.863 USER MOD Single : A 673 THR OG1 : rot 180:sc= -2.07 USER MOD Single : A 675 SER OG : rot -100:sc= 0.86 USER MOD Single : A 678 ASN : amide:sc= -0.361 X(o=-0.36,f=-0.045) USER MOD Single : A 679 THR OG1 : rot 63:sc= 0.0541 USER MOD Single : A 682 TYR OH : rot 180:sc= 0 USER MOD Single : A 685 SER OG : rot 180:sc= 0 USER MOD Single : A 688 GLN : amide:sc= -0.892 X(o=-0.89,f=-0.64) USER MOD Single : A 689 HIS :FLIP no HD1:sc= -0.125 F(o=-0.84,f=-0.12) USER MOD Single : A 694 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B1104 ASN : amide:sc= 0 K(o=0,f=-1.2) USER MOD Single : B1110 SER OG : rot -72:sc= 1.11 USER MOD Single : B1111 SER OG : rot 40:sc= 0.437 USER MOD ----------------------------------------------------------------- ATOM 45 N ASN B1104 -9.027 3.237 8.426 1.00 0.00 N ATOM 46 CA ASN B1104 -7.928 2.565 9.108 1.00 0.00 C ATOM 47 C ASN B1104 -7.522 1.291 8.367 1.00 0.00 C ATOM 48 O ASN B1104 -8.261 0.306 8.367 1.00 0.00 O ATOM 49 CB ASN B1104 -8.329 2.222 10.544 1.00 0.00 C ATOM 50 CG ASN B1104 -8.528 3.457 11.399 1.00 0.00 C ATOM 51 OD1 ASN B1104 -8.213 4.573 10.984 1.00 0.00 O ATOM 52 ND2 ASN B1104 -9.055 3.263 12.603 1.00 0.00 N ATOM 0 HA ASN B1104 -7.075 3.243 9.124 1.00 0.00 H new ATOM 0 HB2 ASN B1104 -9.250 1.640 10.532 1.00 0.00 H new ATOM 0 HB3 ASN B1104 -7.560 1.593 10.993 1.00 0.00 H new ATOM 0 HD21 ASN B1104 -9.213 4.056 13.224 1.00 0.00 H new ATOM 0 HD22 ASN B1104 -9.301 2.321 12.906 1.00 0.00 H new ATOM 59 N PRO B1105 -6.341 1.289 7.723 1.00 0.00 N ATOM 60 CA PRO B1105 -5.853 0.122 6.981 1.00 0.00 C ATOM 61 C PRO B1105 -5.581 -1.071 7.890 1.00 0.00 C ATOM 62 O PRO B1105 -5.622 -0.954 9.114 1.00 0.00 O ATOM 63 CB PRO B1105 -4.547 0.606 6.346 1.00 0.00 C ATOM 64 CG PRO B1105 -4.127 1.780 7.161 1.00 0.00 C ATOM 65 CD PRO B1105 -5.391 2.416 7.666 1.00 0.00 C ATOM 0 HA PRO B1105 -6.590 -0.225 6.256 1.00 0.00 H new ATOM 0 HB2 PRO B1105 -3.788 -0.176 6.362 1.00 0.00 H new ATOM 0 HB3 PRO B1105 -4.696 0.884 5.303 1.00 0.00 H new ATOM 0 HG2 PRO B1105 -3.490 1.470 7.989 1.00 0.00 H new ATOM 0 HG3 PRO B1105 -3.550 2.484 6.561 1.00 0.00 H new ATOM 0 HD2 PRO B1105 -5.248 2.871 8.646 1.00 0.00 H new ATOM 0 HD3 PRO B1105 -5.740 3.203 6.997 1.00 0.00 H new ATOM 73 N PRO B1106 -5.290 -2.239 7.296 1.00 0.00 N ATOM 74 CA PRO B1106 -5.000 -3.459 8.052 1.00 0.00 C ATOM 75 C PRO B1106 -3.638 -3.394 8.736 1.00 0.00 C ATOM 76 O PRO B1106 -2.802 -2.558 8.393 1.00 0.00 O ATOM 77 CB PRO B1106 -5.011 -4.550 6.981 1.00 0.00 C ATOM 78 CG PRO B1106 -4.641 -3.845 5.723 1.00 0.00 C ATOM 79 CD PRO B1106 -5.213 -2.460 5.839 1.00 0.00 C ATOM 0 HA PRO B1106 -5.718 -3.628 8.854 1.00 0.00 H new ATOM 0 HB2 PRO B1106 -4.300 -5.342 7.215 1.00 0.00 H new ATOM 0 HB3 PRO B1106 -5.993 -5.016 6.900 1.00 0.00 H new ATOM 0 HG2 PRO B1106 -3.559 -3.811 5.599 1.00 0.00 H new ATOM 0 HG3 PRO B1106 -5.045 -4.362 4.853 1.00 0.00 H new ATOM 0 HD2 PRO B1106 -4.575 -1.721 5.354 1.00 0.00 H new ATOM 0 HD3 PRO B1106 -6.195 -2.391 5.370 1.00 0.00 H new ATOM 87 N PRO B1107 -3.392 -4.278 9.718 1.00 0.00 N ATOM 88 CA PRO B1107 -2.122 -4.308 10.446 1.00 0.00 C ATOM 89 C PRO B1107 -0.968 -4.798 9.579 1.00 0.00 C ATOM 90 O PRO B1107 -1.180 -5.429 8.542 1.00 0.00 O ATOM 91 CB PRO B1107 -2.388 -5.290 11.590 1.00 0.00 C ATOM 92 CG PRO B1107 -3.478 -6.172 11.086 1.00 0.00 C ATOM 93 CD PRO B1107 -4.332 -5.310 10.196 1.00 0.00 C ATOM 0 HA PRO B1107 -1.823 -3.315 10.782 1.00 0.00 H new ATOM 0 HB2 PRO B1107 -1.495 -5.865 11.834 1.00 0.00 H new ATOM 0 HB3 PRO B1107 -2.689 -4.768 12.498 1.00 0.00 H new ATOM 0 HG2 PRO B1107 -3.071 -7.019 10.534 1.00 0.00 H new ATOM 0 HG3 PRO B1107 -4.062 -6.580 11.911 1.00 0.00 H new ATOM 0 HD2 PRO B1107 -4.756 -5.881 9.370 1.00 0.00 H new ATOM 0 HD3 PRO B1107 -5.167 -4.871 10.742 1.00 0.00 H new ATOM 101 N LEU B1108 0.253 -4.502 10.009 1.00 0.00 N ATOM 102 CA LEU B1108 1.441 -4.913 9.271 1.00 0.00 C ATOM 103 C LEU B1108 2.061 -6.165 9.884 1.00 0.00 C ATOM 104 O LEU B1108 1.993 -6.375 11.095 1.00 0.00 O ATOM 105 CB LEU B1108 2.468 -3.780 9.247 1.00 0.00 C ATOM 106 CG LEU B1108 2.080 -2.571 8.395 1.00 0.00 C ATOM 107 CD1 LEU B1108 2.691 -1.300 8.964 1.00 0.00 C ATOM 108 CD2 LEU B1108 2.517 -2.776 6.952 1.00 0.00 C ATOM 0 H LEU B1108 0.446 -3.980 10.864 1.00 0.00 H new ATOM 0 HA LEU B1108 1.140 -5.144 8.249 1.00 0.00 H new ATOM 0 HB2 LEU B1108 2.640 -3.444 10.270 1.00 0.00 H new ATOM 0 HB3 LEU B1108 3.414 -4.176 8.879 1.00 0.00 H new ATOM 0 HG LEU B1108 0.995 -2.468 8.415 1.00 0.00 H new ATOM 0 HD11 LEU B1108 2.404 -0.450 8.345 1.00 0.00 H new ATOM 0 HD12 LEU B1108 2.330 -1.146 9.981 1.00 0.00 H new ATOM 0 HD13 LEU B1108 3.777 -1.391 8.974 1.00 0.00 H new ATOM 0 HD21 LEU B1108 2.233 -1.907 6.359 1.00 0.00 H new ATOM 0 HD22 LEU B1108 3.599 -2.904 6.914 1.00 0.00 H new ATOM 0 HD23 LEU B1108 2.032 -3.665 6.548 1.00 0.00 H new ATOM 120 N ILE B1109 2.669 -6.992 9.038 1.00 0.00 N ATOM 121 CA ILE B1109 3.306 -8.222 9.494 1.00 0.00 C ATOM 122 C ILE B1109 4.813 -8.169 9.263 1.00 0.00 C ATOM 123 O ILE B1109 5.271 -7.971 8.138 1.00 0.00 O ATOM 124 CB ILE B1109 2.728 -9.470 8.785 1.00 0.00 C ATOM 125 CG1 ILE B1109 2.197 -9.117 7.397 1.00 0.00 C ATOM 126 CG2 ILE B1109 1.625 -10.091 9.626 1.00 0.00 C ATOM 127 CD1 ILE B1109 1.969 -10.322 6.511 1.00 0.00 C ATOM 0 H ILE B1109 2.734 -6.832 8.033 1.00 0.00 H new ATOM 0 HA ILE B1109 3.101 -8.305 10.561 1.00 0.00 H new ATOM 0 HB ILE B1109 3.534 -10.194 8.667 1.00 0.00 H new ATOM 0 HG12 ILE B1109 1.259 -8.572 7.504 1.00 0.00 H new ATOM 0 HG13 ILE B1109 2.902 -8.445 6.908 1.00 0.00 H new ATOM 0 HG21 ILE B1109 1.228 -10.968 9.115 1.00 0.00 H new ATOM 0 HG22 ILE B1109 2.029 -10.387 10.594 1.00 0.00 H new ATOM 0 HG23 ILE B1109 0.826 -9.364 9.773 1.00 0.00 H new ATOM 0 HD11 ILE B1109 1.592 -9.995 5.542 1.00 0.00 H new ATOM 0 HD12 ILE B1109 2.909 -10.855 6.373 1.00 0.00 H new ATOM 0 HD13 ILE B1109 1.241 -10.985 6.979 1.00 0.00 H new ATOM 139 N SER B1110 5.579 -8.345 10.334 1.00 0.00 N ATOM 140 CA SER B1110 7.035 -8.314 10.244 1.00 0.00 C ATOM 141 C SER B1110 7.585 -9.668 9.811 1.00 0.00 C ATOM 142 O SER B1110 7.240 -10.703 10.383 1.00 0.00 O ATOM 143 CB SER B1110 7.642 -7.909 11.588 1.00 0.00 C ATOM 144 OG SER B1110 6.702 -7.208 12.383 1.00 0.00 O ATOM 0 H SER B1110 5.217 -8.510 11.273 1.00 0.00 H new ATOM 0 HA SER B1110 7.310 -7.575 9.492 1.00 0.00 H new ATOM 0 HB2 SER B1110 7.981 -8.798 12.120 1.00 0.00 H new ATOM 0 HB3 SER B1110 8.519 -7.284 11.421 1.00 0.00 H new ATOM 0 HG SER B1110 6.561 -6.313 12.010 1.00 0.00 H new ATOM 150 N SER B1111 8.445 -9.654 8.797 1.00 0.00 N ATOM 151 CA SER B1111 9.046 -10.881 8.286 1.00 0.00 C ATOM 152 C SER B1111 10.568 -10.783 8.290 1.00 0.00 C ATOM 153 O SER B1111 11.155 -10.042 7.502 1.00 0.00 O ATOM 154 CB SER B1111 8.546 -11.168 6.869 1.00 0.00 C ATOM 155 OG SER B1111 8.761 -10.057 6.017 1.00 0.00 O ATOM 0 H SER B1111 8.741 -8.806 8.313 1.00 0.00 H new ATOM 0 HA SER B1111 8.750 -11.701 8.941 1.00 0.00 H new ATOM 0 HB2 SER B1111 9.060 -12.042 6.469 1.00 0.00 H new ATOM 0 HB3 SER B1111 7.483 -11.408 6.897 1.00 0.00 H new ATOM 0 HG SER B1111 9.635 -9.659 6.213 1.00 0.00 H new ATOM 243 N SER A 662 11.706 -3.526 0.136 1.00 0.00 N ATOM 244 CA SER A 662 11.737 -2.082 -0.072 1.00 0.00 C ATOM 245 C SER A 662 10.419 -1.443 0.352 1.00 0.00 C ATOM 246 O SER A 662 9.343 -1.951 0.038 1.00 0.00 O ATOM 247 CB SER A 662 12.031 -1.761 -1.538 1.00 0.00 C ATOM 248 OG SER A 662 11.667 -2.841 -2.381 1.00 0.00 O ATOM 0 HA SER A 662 12.534 -1.668 0.546 1.00 0.00 H new ATOM 0 HB2 SER A 662 11.485 -0.865 -1.834 1.00 0.00 H new ATOM 0 HB3 SER A 662 13.092 -1.542 -1.660 1.00 0.00 H new ATOM 0 HG SER A 662 11.471 -3.631 -1.835 1.00 0.00 H new ATOM 254 N CYS A 663 10.510 -0.331 1.074 1.00 0.00 N ATOM 255 CA CYS A 663 9.328 0.375 1.550 1.00 0.00 C ATOM 256 C CYS A 663 8.570 1.023 0.396 1.00 0.00 C ATOM 257 O CYS A 663 9.142 1.773 -0.395 1.00 0.00 O ATOM 258 CB CYS A 663 9.739 1.440 2.566 1.00 0.00 C ATOM 259 SG CYS A 663 8.406 1.987 3.654 1.00 0.00 S ATOM 0 H CYS A 663 11.394 0.101 1.343 1.00 0.00 H new ATOM 0 HA CYS A 663 8.666 -0.348 2.025 1.00 0.00 H new ATOM 0 HB2 CYS A 663 10.552 1.047 3.177 1.00 0.00 H new ATOM 0 HB3 CYS A 663 10.132 2.304 2.030 1.00 0.00 H new ATOM 0 HG CYS A 663 8.725 3.126 4.192 1.00 0.00 H new ATOM 264 N TRP A 664 7.278 0.725 0.305 1.00 0.00 N ATOM 265 CA TRP A 664 6.436 1.274 -0.753 1.00 0.00 C ATOM 266 C TRP A 664 6.336 2.796 -0.657 1.00 0.00 C ATOM 267 O TRP A 664 6.099 3.477 -1.657 1.00 0.00 O ATOM 268 CB TRP A 664 5.035 0.659 -0.688 1.00 0.00 C ATOM 269 CG TRP A 664 4.979 -0.756 -1.182 1.00 0.00 C ATOM 270 CD1 TRP A 664 5.954 -1.703 -1.062 1.00 0.00 C ATOM 271 CD2 TRP A 664 3.890 -1.382 -1.873 1.00 0.00 C ATOM 272 NE1 TRP A 664 5.539 -2.880 -1.636 1.00 0.00 N ATOM 273 CE2 TRP A 664 4.276 -2.709 -2.141 1.00 0.00 C ATOM 274 CE3 TRP A 664 2.627 -0.950 -2.291 1.00 0.00 C ATOM 275 CZ2 TRP A 664 3.444 -3.606 -2.808 1.00 0.00 C ATOM 276 CZ3 TRP A 664 1.803 -1.843 -2.951 1.00 0.00 C ATOM 277 CH2 TRP A 664 2.213 -3.155 -3.204 1.00 0.00 C ATOM 0 H TRP A 664 6.790 0.105 0.952 1.00 0.00 H new ATOM 0 HA TRP A 664 6.900 1.023 -1.707 1.00 0.00 H new ATOM 0 HB2 TRP A 664 4.681 0.690 0.342 1.00 0.00 H new ATOM 0 HB3 TRP A 664 4.351 1.269 -1.279 1.00 0.00 H new ATOM 0 HD1 TRP A 664 6.911 -1.550 -0.586 1.00 0.00 H new ATOM 0 HE1 TRP A 664 6.083 -3.742 -1.679 1.00 0.00 H new ATOM 0 HE3 TRP A 664 2.301 0.062 -2.102 1.00 0.00 H new ATOM 0 HZ2 TRP A 664 3.759 -4.620 -3.006 1.00 0.00 H new ATOM 0 HZ3 TRP A 664 0.825 -1.521 -3.277 1.00 0.00 H new ATOM 0 HH2 TRP A 664 1.545 -3.827 -3.723 1.00 0.00 H new ATOM 288 N ASN A 665 6.510 3.324 0.553 1.00 0.00 N ATOM 289 CA ASN A 665 6.431 4.764 0.787 1.00 0.00 C ATOM 290 C ASN A 665 7.819 5.405 0.794 1.00 0.00 C ATOM 291 O ASN A 665 8.125 6.257 -0.040 1.00 0.00 O ATOM 292 CB ASN A 665 5.720 5.039 2.120 1.00 0.00 C ATOM 293 CG ASN A 665 6.082 6.389 2.719 1.00 0.00 C ATOM 294 OD1 ASN A 665 5.805 7.436 2.134 1.00 0.00 O ATOM 295 ND2 ASN A 665 6.714 6.368 3.887 1.00 0.00 N ATOM 0 H ASN A 665 6.707 2.774 1.389 1.00 0.00 H new ATOM 0 HA ASN A 665 5.860 5.207 -0.029 1.00 0.00 H new ATOM 0 HB2 ASN A 665 4.642 4.993 1.967 1.00 0.00 H new ATOM 0 HB3 ASN A 665 5.975 4.252 2.830 1.00 0.00 H new ATOM 0 HD21 ASN A 665 6.989 7.243 4.334 1.00 0.00 H new ATOM 0 HD22 ASN A 665 6.924 5.477 4.337 1.00 0.00 H new ATOM 302 N CYS A 666 8.651 4.996 1.748 1.00 0.00 N ATOM 303 CA CYS A 666 10.000 5.539 1.875 1.00 0.00 C ATOM 304 C CYS A 666 10.784 5.399 0.573 1.00 0.00 C ATOM 305 O CYS A 666 11.211 6.395 -0.011 1.00 0.00 O ATOM 306 CB CYS A 666 10.752 4.851 3.015 1.00 0.00 C ATOM 307 SG CYS A 666 10.198 5.340 4.665 1.00 0.00 S ATOM 0 H CYS A 666 8.414 4.290 2.445 1.00 0.00 H new ATOM 0 HA CYS A 666 9.906 6.601 2.101 1.00 0.00 H new ATOM 0 HB2 CYS A 666 10.640 3.772 2.911 1.00 0.00 H new ATOM 0 HB3 CYS A 666 11.815 5.072 2.920 1.00 0.00 H new ATOM 0 HG CYS A 666 10.283 4.323 5.470 1.00 0.00 H new ATOM 312 N GLY A 667 10.976 4.163 0.117 1.00 0.00 N ATOM 313 CA GLY A 667 11.712 3.937 -1.111 1.00 0.00 C ATOM 314 C GLY A 667 13.125 3.451 -0.855 1.00 0.00 C ATOM 315 O GLY A 667 14.004 3.601 -1.705 1.00 0.00 O ATOM 0 H GLY A 667 10.635 3.318 0.576 1.00 0.00 H new ATOM 0 HA2 GLY A 667 11.183 3.204 -1.719 1.00 0.00 H new ATOM 0 HA3 GLY A 667 11.747 4.862 -1.686 1.00 0.00 H new ATOM 319 N ARG A 668 13.344 2.866 0.318 1.00 0.00 N ATOM 320 CA ARG A 668 14.659 2.356 0.684 1.00 0.00 C ATOM 321 C ARG A 668 14.575 0.895 1.110 1.00 0.00 C ATOM 322 O ARG A 668 15.012 0.002 0.383 1.00 0.00 O ATOM 323 CB ARG A 668 15.261 3.197 1.812 1.00 0.00 C ATOM 324 CG ARG A 668 16.662 2.762 2.213 1.00 0.00 C ATOM 325 CD ARG A 668 17.712 3.770 1.769 1.00 0.00 C ATOM 326 NE ARG A 668 17.659 5.001 2.555 1.00 0.00 N ATOM 327 CZ ARG A 668 17.060 6.122 2.154 1.00 0.00 C ATOM 328 NH1 ARG A 668 16.458 6.180 0.971 1.00 0.00 N ATOM 329 NH2 ARG A 668 17.063 7.190 2.939 1.00 0.00 N ATOM 0 H ARG A 668 12.627 2.734 1.031 1.00 0.00 H new ATOM 0 HA ARG A 668 15.305 2.424 -0.192 1.00 0.00 H new ATOM 0 HB2 ARG A 668 15.289 4.241 1.501 1.00 0.00 H new ATOM 0 HB3 ARG A 668 14.609 3.141 2.683 1.00 0.00 H new ATOM 0 HG2 ARG A 668 16.709 2.640 3.295 1.00 0.00 H new ATOM 0 HG3 ARG A 668 16.881 1.790 1.772 1.00 0.00 H new ATOM 0 HD2 ARG A 668 18.703 3.325 1.860 1.00 0.00 H new ATOM 0 HD3 ARG A 668 17.564 4.006 0.715 1.00 0.00 H new ATOM 0 HE ARG A 668 18.110 5.002 3.470 1.00 0.00 H new ATOM 0 HH11 ARG A 668 16.452 5.362 0.361 1.00 0.00 H new ATOM 0 HH12 ARG A 668 16.002 7.042 0.672 1.00 0.00 H new ATOM 0 HH21 ARG A 668 17.523 7.153 3.848 1.00 0.00 H new ATOM 0 HH22 ARG A 668 16.605 8.049 2.634 1.00 0.00 H new ATOM 343 N LYS A 669 14.013 0.656 2.290 1.00 0.00 N ATOM 344 CA LYS A 669 13.877 -0.701 2.807 1.00 0.00 C ATOM 345 C LYS A 669 12.652 -0.833 3.707 1.00 0.00 C ATOM 346 O LYS A 669 12.243 0.122 4.368 1.00 0.00 O ATOM 347 CB LYS A 669 15.133 -1.097 3.584 1.00 0.00 C ATOM 348 CG LYS A 669 16.281 -1.537 2.692 1.00 0.00 C ATOM 349 CD LYS A 669 16.008 -2.895 2.067 1.00 0.00 C ATOM 350 CE LYS A 669 16.580 -2.987 0.661 1.00 0.00 C ATOM 351 NZ LYS A 669 17.197 -4.317 0.399 1.00 0.00 N ATOM 0 H LYS A 669 13.645 1.382 2.905 1.00 0.00 H new ATOM 0 HA LYS A 669 13.749 -1.370 1.956 1.00 0.00 H new ATOM 0 HB2 LYS A 669 15.458 -0.252 4.191 1.00 0.00 H new ATOM 0 HB3 LYS A 669 14.886 -1.906 4.271 1.00 0.00 H new ATOM 0 HG2 LYS A 669 16.437 -0.798 1.906 1.00 0.00 H new ATOM 0 HG3 LYS A 669 17.201 -1.581 3.275 1.00 0.00 H new ATOM 0 HD2 LYS A 669 16.443 -3.677 2.690 1.00 0.00 H new ATOM 0 HD3 LYS A 669 14.933 -3.073 2.036 1.00 0.00 H new ATOM 0 HE2 LYS A 669 15.788 -2.804 -0.066 1.00 0.00 H new ATOM 0 HE3 LYS A 669 17.327 -2.206 0.521 1.00 0.00 H new ATOM 0 HZ1 LYS A 669 17.575 -4.340 -0.570 1.00 0.00 H new ATOM 0 HZ2 LYS A 669 17.969 -4.481 1.076 1.00 0.00 H new ATOM 0 HZ3 LYS A 669 16.478 -5.061 0.507 1.00 0.00 H new ATOM 365 N ALA A 670 12.079 -2.032 3.731 1.00 0.00 N ATOM 366 CA ALA A 670 10.907 -2.311 4.553 1.00 0.00 C ATOM 367 C ALA A 670 10.997 -3.700 5.180 1.00 0.00 C ATOM 368 O ALA A 670 11.496 -4.638 4.558 1.00 0.00 O ATOM 369 CB ALA A 670 9.635 -2.183 3.727 1.00 0.00 C ATOM 0 H ALA A 670 12.409 -2.830 3.188 1.00 0.00 H new ATOM 0 HA ALA A 670 10.876 -1.577 5.358 1.00 0.00 H new ATOM 0 HB1 ALA A 670 8.770 -2.394 4.356 1.00 0.00 H new ATOM 0 HB2 ALA A 670 9.558 -1.170 3.332 1.00 0.00 H new ATOM 0 HB3 ALA A 670 9.665 -2.893 2.900 1.00 0.00 H new ATOM 375 N SER A 671 10.524 -3.825 6.417 1.00 0.00 N ATOM 376 CA SER A 671 10.562 -5.099 7.128 1.00 0.00 C ATOM 377 C SER A 671 9.161 -5.591 7.489 1.00 0.00 C ATOM 378 O SER A 671 9.000 -6.705 7.989 1.00 0.00 O ATOM 379 CB SER A 671 11.407 -4.968 8.397 1.00 0.00 C ATOM 380 OG SER A 671 11.287 -6.120 9.212 1.00 0.00 O ATOM 0 H SER A 671 10.110 -3.059 6.948 1.00 0.00 H new ATOM 0 HA SER A 671 11.013 -5.834 6.461 1.00 0.00 H new ATOM 0 HB2 SER A 671 12.452 -4.817 8.127 1.00 0.00 H new ATOM 0 HB3 SER A 671 11.092 -4.088 8.958 1.00 0.00 H new ATOM 0 HG SER A 671 10.633 -6.733 8.817 1.00 0.00 H new ATOM 386 N GLU A 672 8.148 -4.767 7.234 1.00 0.00 N ATOM 387 CA GLU A 672 6.770 -5.142 7.537 1.00 0.00 C ATOM 388 C GLU A 672 5.988 -5.388 6.250 1.00 0.00 C ATOM 389 O GLU A 672 6.389 -4.945 5.175 1.00 0.00 O ATOM 390 CB GLU A 672 6.077 -4.061 8.374 1.00 0.00 C ATOM 391 CG GLU A 672 7.012 -3.310 9.312 1.00 0.00 C ATOM 392 CD GLU A 672 7.369 -4.115 10.546 1.00 0.00 C ATOM 393 OE1 GLU A 672 6.453 -4.715 11.149 1.00 0.00 O ATOM 394 OE2 GLU A 672 8.564 -4.148 10.909 1.00 0.00 O ATOM 0 H GLU A 672 8.254 -3.841 6.821 1.00 0.00 H new ATOM 0 HA GLU A 672 6.794 -6.064 8.118 1.00 0.00 H new ATOM 0 HB2 GLU A 672 5.601 -3.346 7.703 1.00 0.00 H new ATOM 0 HB3 GLU A 672 5.284 -4.524 8.962 1.00 0.00 H new ATOM 0 HG2 GLU A 672 7.925 -3.048 8.777 1.00 0.00 H new ATOM 0 HG3 GLU A 672 6.542 -2.375 9.616 1.00 0.00 H new ATOM 401 N THR A 673 4.883 -6.117 6.368 1.00 0.00 N ATOM 402 CA THR A 673 4.058 -6.446 5.211 1.00 0.00 C ATOM 403 C THR A 673 2.573 -6.244 5.504 1.00 0.00 C ATOM 404 O THR A 673 2.089 -6.569 6.586 1.00 0.00 O ATOM 405 CB THR A 673 4.321 -7.894 4.778 1.00 0.00 C ATOM 406 OG1 THR A 673 5.658 -8.046 4.334 1.00 0.00 O ATOM 407 CG2 THR A 673 3.413 -8.365 3.660 1.00 0.00 C ATOM 0 H THR A 673 4.538 -6.491 7.252 1.00 0.00 H new ATOM 0 HA THR A 673 4.330 -5.770 4.400 1.00 0.00 H new ATOM 0 HB THR A 673 4.122 -8.499 5.663 1.00 0.00 H new ATOM 0 HG1 THR A 673 5.809 -8.976 4.063 1.00 0.00 H new ATOM 0 HG21 THR A 673 3.655 -9.397 3.405 1.00 0.00 H new ATOM 0 HG22 THR A 673 2.374 -8.306 3.985 1.00 0.00 H new ATOM 0 HG23 THR A 673 3.556 -7.732 2.784 1.00 0.00 H new ATOM 415 N CYS A 674 1.850 -5.706 4.529 1.00 0.00 N ATOM 416 CA CYS A 674 0.419 -5.472 4.681 1.00 0.00 C ATOM 417 C CYS A 674 -0.325 -6.803 4.779 1.00 0.00 C ATOM 418 O CYS A 674 -0.501 -7.501 3.783 1.00 0.00 O ATOM 419 CB CYS A 674 -0.107 -4.658 3.499 1.00 0.00 C ATOM 420 SG CYS A 674 -1.859 -4.228 3.612 1.00 0.00 S ATOM 0 H CYS A 674 2.231 -5.424 3.626 1.00 0.00 H new ATOM 0 HA CYS A 674 0.249 -4.909 5.599 1.00 0.00 H new ATOM 0 HB2 CYS A 674 0.476 -3.740 3.417 1.00 0.00 H new ATOM 0 HB3 CYS A 674 0.058 -5.223 2.582 1.00 0.00 H new ATOM 0 HG CYS A 674 -2.035 -3.010 3.193 1.00 0.00 H new ATOM 425 N SER A 675 -0.746 -7.152 5.993 1.00 0.00 N ATOM 426 CA SER A 675 -1.456 -8.406 6.233 1.00 0.00 C ATOM 427 C SER A 675 -2.832 -8.433 5.565 1.00 0.00 C ATOM 428 O SER A 675 -3.482 -9.478 5.519 1.00 0.00 O ATOM 429 CB SER A 675 -1.607 -8.646 7.735 1.00 0.00 C ATOM 430 OG SER A 675 -2.362 -7.612 8.343 1.00 0.00 O ATOM 0 H SER A 675 -0.607 -6.582 6.828 1.00 0.00 H new ATOM 0 HA SER A 675 -0.859 -9.202 5.788 1.00 0.00 H new ATOM 0 HB2 SER A 675 -2.095 -9.606 7.906 1.00 0.00 H new ATOM 0 HB3 SER A 675 -0.622 -8.702 8.198 1.00 0.00 H new ATOM 0 HG SER A 675 -1.756 -6.979 8.782 1.00 0.00 H new ATOM 436 N GLY A 676 -3.276 -7.290 5.050 1.00 0.00 N ATOM 437 CA GLY A 676 -4.574 -7.231 4.399 1.00 0.00 C ATOM 438 C GLY A 676 -4.539 -7.773 2.984 1.00 0.00 C ATOM 439 O GLY A 676 -5.409 -8.550 2.588 1.00 0.00 O ATOM 0 H GLY A 676 -2.764 -6.408 5.071 1.00 0.00 H new ATOM 0 HA2 GLY A 676 -5.297 -7.799 4.985 1.00 0.00 H new ATOM 0 HA3 GLY A 676 -4.921 -6.198 4.380 1.00 0.00 H new ATOM 443 N CYS A 677 -3.530 -7.369 2.223 1.00 0.00 N ATOM 444 CA CYS A 677 -3.379 -7.823 0.846 1.00 0.00 C ATOM 445 C CYS A 677 -2.180 -8.762 0.708 1.00 0.00 C ATOM 446 O CYS A 677 -2.035 -9.456 -0.299 1.00 0.00 O ATOM 447 CB CYS A 677 -3.212 -6.626 -0.086 1.00 0.00 C ATOM 448 SG CYS A 677 -1.903 -5.486 0.409 1.00 0.00 S ATOM 0 H CYS A 677 -2.802 -6.727 2.537 1.00 0.00 H new ATOM 0 HA CYS A 677 -4.279 -8.372 0.568 1.00 0.00 H new ATOM 0 HB2 CYS A 677 -3.002 -6.989 -1.092 1.00 0.00 H new ATOM 0 HB3 CYS A 677 -4.155 -6.081 -0.134 1.00 0.00 H new ATOM 0 HG CYS A 677 -2.041 -5.186 1.666 1.00 0.00 H new ATOM 453 N ASN A 678 -1.319 -8.775 1.726 1.00 0.00 N ATOM 454 CA ASN A 678 -0.131 -9.623 1.720 1.00 0.00 C ATOM 455 C ASN A 678 0.789 -9.270 0.554 1.00 0.00 C ATOM 456 O ASN A 678 1.595 -10.093 0.118 1.00 0.00 O ATOM 457 CB ASN A 678 -0.533 -11.097 1.636 1.00 0.00 C ATOM 458 CG ASN A 678 -0.775 -11.709 3.003 1.00 0.00 C ATOM 459 OD1 ASN A 678 -1.827 -12.297 3.254 1.00 0.00 O ATOM 460 ND2 ASN A 678 0.200 -11.573 3.893 1.00 0.00 N ATOM 0 H ASN A 678 -1.424 -8.206 2.566 1.00 0.00 H new ATOM 0 HA ASN A 678 0.410 -9.450 2.650 1.00 0.00 H new ATOM 0 HB2 ASN A 678 -1.437 -11.191 1.034 1.00 0.00 H new ATOM 0 HB3 ASN A 678 0.250 -11.656 1.124 1.00 0.00 H new ATOM 0 HD21 ASN A 678 0.094 -11.964 4.829 1.00 0.00 H new ATOM 0 HD22 ASN A 678 1.055 -11.078 3.641 1.00 0.00 H new ATOM 467 N THR A 679 0.655 -8.050 0.040 1.00 0.00 N ATOM 468 CA THR A 679 1.468 -7.606 -1.087 1.00 0.00 C ATOM 469 C THR A 679 2.276 -6.356 -0.751 1.00 0.00 C ATOM 470 O THR A 679 3.413 -6.200 -1.195 1.00 0.00 O ATOM 471 CB THR A 679 0.572 -7.332 -2.297 1.00 0.00 C ATOM 472 OG1 THR A 679 -0.079 -8.518 -2.717 1.00 0.00 O ATOM 473 CG2 THR A 679 1.318 -6.772 -3.490 1.00 0.00 C ATOM 0 H THR A 679 -0.006 -7.354 0.385 1.00 0.00 H new ATOM 0 HA THR A 679 2.173 -8.404 -1.319 1.00 0.00 H new ATOM 0 HB THR A 679 -0.144 -6.584 -1.957 1.00 0.00 H new ATOM 0 HG1 THR A 679 -0.666 -8.840 -2.001 1.00 0.00 H new ATOM 0 HG21 THR A 679 0.619 -6.603 -4.309 1.00 0.00 H new ATOM 0 HG22 THR A 679 1.789 -5.829 -3.214 1.00 0.00 H new ATOM 0 HG23 THR A 679 2.083 -7.481 -3.806 1.00 0.00 H new ATOM 481 N ALA A 680 1.672 -5.465 0.025 1.00 0.00 N ATOM 482 CA ALA A 680 2.322 -4.218 0.413 1.00 0.00 C ATOM 483 C ALA A 680 3.406 -4.443 1.461 1.00 0.00 C ATOM 484 O ALA A 680 3.369 -5.414 2.215 1.00 0.00 O ATOM 485 CB ALA A 680 1.291 -3.230 0.931 1.00 0.00 C ATOM 0 H ALA A 680 0.730 -5.583 0.399 1.00 0.00 H new ATOM 0 HA ALA A 680 2.803 -3.808 -0.475 1.00 0.00 H new ATOM 0 HB1 ALA A 680 1.787 -2.303 1.218 1.00 0.00 H new ATOM 0 HB2 ALA A 680 0.560 -3.024 0.149 1.00 0.00 H new ATOM 0 HB3 ALA A 680 0.785 -3.654 1.798 1.00 0.00 H new ATOM 491 N ARG A 681 4.362 -3.522 1.504 1.00 0.00 N ATOM 492 CA ARG A 681 5.456 -3.593 2.463 1.00 0.00 C ATOM 493 C ARG A 681 5.748 -2.210 3.038 1.00 0.00 C ATOM 494 O ARG A 681 5.696 -1.210 2.322 1.00 0.00 O ATOM 495 CB ARG A 681 6.710 -4.151 1.787 1.00 0.00 C ATOM 496 CG ARG A 681 6.565 -5.595 1.333 1.00 0.00 C ATOM 497 CD ARG A 681 6.971 -6.566 2.429 1.00 0.00 C ATOM 498 NE ARG A 681 8.417 -6.773 2.470 1.00 0.00 N ATOM 499 CZ ARG A 681 9.070 -7.615 1.673 1.00 0.00 C ATOM 500 NH1 ARG A 681 8.412 -8.333 0.770 1.00 0.00 N ATOM 501 NH2 ARG A 681 10.386 -7.739 1.776 1.00 0.00 N ATOM 0 H ARG A 681 4.401 -2.714 0.882 1.00 0.00 H new ATOM 0 HA ARG A 681 5.164 -4.257 3.277 1.00 0.00 H new ATOM 0 HB2 ARG A 681 6.954 -3.531 0.925 1.00 0.00 H new ATOM 0 HB3 ARG A 681 7.549 -4.079 2.480 1.00 0.00 H new ATOM 0 HG2 ARG A 681 5.532 -5.784 1.042 1.00 0.00 H new ATOM 0 HG3 ARG A 681 7.181 -5.763 0.450 1.00 0.00 H new ATOM 0 HD2 ARG A 681 6.632 -6.187 3.393 1.00 0.00 H new ATOM 0 HD3 ARG A 681 6.472 -7.522 2.269 1.00 0.00 H new ATOM 0 HE ARG A 681 8.958 -6.240 3.151 1.00 0.00 H new ATOM 0 HH11 ARG A 681 7.400 -8.241 0.684 1.00 0.00 H new ATOM 0 HH12 ARG A 681 8.919 -8.977 0.162 1.00 0.00 H new ATOM 0 HH21 ARG A 681 10.898 -7.189 2.466 1.00 0.00 H new ATOM 0 HH22 ARG A 681 10.887 -8.384 1.165 1.00 0.00 H new ATOM 515 N TYR A 682 6.054 -2.155 4.330 1.00 0.00 N ATOM 516 CA TYR A 682 6.352 -0.889 4.991 1.00 0.00 C ATOM 517 C TYR A 682 7.281 -1.104 6.180 1.00 0.00 C ATOM 518 O TYR A 682 7.226 -2.141 6.839 1.00 0.00 O ATOM 519 CB TYR A 682 5.061 -0.213 5.453 1.00 0.00 C ATOM 520 CG TYR A 682 4.166 0.229 4.316 1.00 0.00 C ATOM 521 CD1 TYR A 682 4.409 1.417 3.637 1.00 0.00 C ATOM 522 CD2 TYR A 682 3.081 -0.542 3.921 1.00 0.00 C ATOM 523 CE1 TYR A 682 3.594 1.824 2.598 1.00 0.00 C ATOM 524 CE2 TYR A 682 2.262 -0.142 2.882 1.00 0.00 C ATOM 525 CZ TYR A 682 2.523 1.041 2.224 1.00 0.00 C ATOM 526 OH TYR A 682 1.710 1.443 1.190 1.00 0.00 O ATOM 0 H TYR A 682 6.102 -2.971 4.940 1.00 0.00 H new ATOM 0 HA TYR A 682 6.854 -0.242 4.272 1.00 0.00 H new ATOM 0 HB2 TYR A 682 4.509 -0.902 6.092 1.00 0.00 H new ATOM 0 HB3 TYR A 682 5.313 0.654 6.063 1.00 0.00 H new ATOM 0 HD1 TYR A 682 5.248 2.032 3.926 1.00 0.00 H new ATOM 0 HD2 TYR A 682 2.874 -1.469 4.434 1.00 0.00 H new ATOM 0 HE1 TYR A 682 3.795 2.751 2.082 1.00 0.00 H new ATOM 0 HE2 TYR A 682 1.422 -0.753 2.587 1.00 0.00 H new ATOM 0 HH TYR A 682 1.003 0.779 1.052 1.00 0.00 H new ATOM 536 N CYS A 683 8.134 -0.124 6.453 1.00 0.00 N ATOM 537 CA CYS A 683 9.066 -0.222 7.570 1.00 0.00 C ATOM 538 C CYS A 683 8.469 0.382 8.842 1.00 0.00 C ATOM 539 O CYS A 683 8.921 0.082 9.946 1.00 0.00 O ATOM 540 CB CYS A 683 10.394 0.462 7.227 1.00 0.00 C ATOM 541 SG CYS A 683 10.314 2.265 7.146 1.00 0.00 S ATOM 0 H CYS A 683 8.200 0.743 5.920 1.00 0.00 H new ATOM 0 HA CYS A 683 9.256 -1.279 7.754 1.00 0.00 H new ATOM 0 HB2 CYS A 683 11.137 0.178 7.972 1.00 0.00 H new ATOM 0 HB3 CYS A 683 10.745 0.084 6.267 1.00 0.00 H new ATOM 0 HG CYS A 683 9.105 2.632 6.841 1.00 0.00 H new ATOM 546 N GLY A 684 7.452 1.232 8.687 1.00 0.00 N ATOM 547 CA GLY A 684 6.828 1.849 9.843 1.00 0.00 C ATOM 548 C GLY A 684 5.373 2.209 9.605 1.00 0.00 C ATOM 549 O GLY A 684 4.965 2.459 8.470 1.00 0.00 O ATOM 0 H GLY A 684 7.054 1.501 7.787 1.00 0.00 H new ATOM 0 HA2 GLY A 684 6.895 1.169 10.692 1.00 0.00 H new ATOM 0 HA3 GLY A 684 7.381 2.749 10.111 1.00 0.00 H new ATOM 553 N SER A 685 4.588 2.232 10.681 1.00 0.00 N ATOM 554 CA SER A 685 3.166 2.559 10.594 1.00 0.00 C ATOM 555 C SER A 685 2.939 3.842 9.798 1.00 0.00 C ATOM 556 O SER A 685 1.933 3.983 9.103 1.00 0.00 O ATOM 557 CB SER A 685 2.568 2.703 11.995 1.00 0.00 C ATOM 558 OG SER A 685 3.070 3.856 12.648 1.00 0.00 O ATOM 0 H SER A 685 4.914 2.027 11.626 1.00 0.00 H new ATOM 0 HA SER A 685 2.668 1.742 10.072 1.00 0.00 H new ATOM 0 HB2 SER A 685 1.482 2.764 11.926 1.00 0.00 H new ATOM 0 HB3 SER A 685 2.800 1.817 12.586 1.00 0.00 H new ATOM 0 HG SER A 685 2.671 3.926 13.540 1.00 0.00 H new ATOM 564 N PHE A 686 3.879 4.774 9.897 1.00 0.00 N ATOM 565 CA PHE A 686 3.772 6.036 9.176 1.00 0.00 C ATOM 566 C PHE A 686 3.831 5.791 7.672 1.00 0.00 C ATOM 567 O PHE A 686 3.092 6.404 6.901 1.00 0.00 O ATOM 568 CB PHE A 686 4.896 6.986 9.599 1.00 0.00 C ATOM 569 CG PHE A 686 4.914 8.279 8.830 1.00 0.00 C ATOM 570 CD1 PHE A 686 4.179 9.370 9.265 1.00 0.00 C ATOM 571 CD2 PHE A 686 5.668 8.400 7.673 1.00 0.00 C ATOM 572 CE1 PHE A 686 4.195 10.558 8.560 1.00 0.00 C ATOM 573 CE2 PHE A 686 5.688 9.585 6.963 1.00 0.00 C ATOM 574 CZ PHE A 686 4.950 10.666 7.407 1.00 0.00 C ATOM 0 H PHE A 686 4.720 4.681 10.467 1.00 0.00 H new ATOM 0 HA PHE A 686 2.814 6.496 9.420 1.00 0.00 H new ATOM 0 HB2 PHE A 686 4.793 7.206 10.662 1.00 0.00 H new ATOM 0 HB3 PHE A 686 5.854 6.482 9.469 1.00 0.00 H new ATOM 0 HD1 PHE A 686 3.587 9.291 10.165 1.00 0.00 H new ATOM 0 HD2 PHE A 686 6.247 7.558 7.323 1.00 0.00 H new ATOM 0 HE1 PHE A 686 3.618 11.402 8.909 1.00 0.00 H new ATOM 0 HE2 PHE A 686 6.279 9.666 6.063 1.00 0.00 H new ATOM 0 HZ PHE A 686 4.963 11.594 6.854 1.00 0.00 H new ATOM 584 N CYS A 687 4.722 4.895 7.265 1.00 0.00 N ATOM 585 CA CYS A 687 4.896 4.569 5.856 1.00 0.00 C ATOM 586 C CYS A 687 3.637 3.941 5.269 1.00 0.00 C ATOM 587 O CYS A 687 3.207 4.305 4.174 1.00 0.00 O ATOM 588 CB CYS A 687 6.085 3.627 5.685 1.00 0.00 C ATOM 589 SG CYS A 687 7.567 4.169 6.564 1.00 0.00 S ATOM 0 H CYS A 687 5.337 4.380 7.894 1.00 0.00 H new ATOM 0 HA CYS A 687 5.088 5.496 5.315 1.00 0.00 H new ATOM 0 HB2 CYS A 687 5.806 2.634 6.038 1.00 0.00 H new ATOM 0 HB3 CYS A 687 6.315 3.535 4.624 1.00 0.00 H new ATOM 0 HG CYS A 687 8.431 4.635 5.712 1.00 0.00 H new ATOM 594 N GLN A 688 3.047 2.998 5.995 1.00 0.00 N ATOM 595 CA GLN A 688 1.840 2.331 5.529 1.00 0.00 C ATOM 596 C GLN A 688 0.701 3.337 5.362 1.00 0.00 C ATOM 597 O GLN A 688 -0.034 3.297 4.376 1.00 0.00 O ATOM 598 CB GLN A 688 1.452 1.195 6.484 1.00 0.00 C ATOM 599 CG GLN A 688 0.665 1.625 7.713 1.00 0.00 C ATOM 600 CD GLN A 688 -0.090 0.470 8.333 1.00 0.00 C ATOM 601 OE1 GLN A 688 -0.018 0.238 9.539 1.00 0.00 O ATOM 602 NE2 GLN A 688 -0.819 -0.266 7.502 1.00 0.00 N ATOM 0 H GLN A 688 3.384 2.680 6.904 1.00 0.00 H new ATOM 0 HA GLN A 688 2.038 1.891 4.552 1.00 0.00 H new ATOM 0 HB2 GLN A 688 0.863 0.463 5.932 1.00 0.00 H new ATOM 0 HB3 GLN A 688 2.361 0.691 6.812 1.00 0.00 H new ATOM 0 HG2 GLN A 688 1.346 2.050 8.450 1.00 0.00 H new ATOM 0 HG3 GLN A 688 -0.038 2.411 7.437 1.00 0.00 H new ATOM 0 HE21 GLN A 688 -0.849 -0.036 6.509 1.00 0.00 H new ATOM 0 HE22 GLN A 688 -1.349 -1.062 7.857 1.00 0.00 H new ATOM 611 N HIS A 689 0.565 4.240 6.329 1.00 0.00 N ATOM 612 CA HIS A 689 -0.478 5.260 6.289 1.00 0.00 C ATOM 613 C HIS A 689 -0.200 6.299 5.204 1.00 0.00 C ATOM 614 O HIS A 689 -1.122 6.791 4.553 1.00 0.00 O ATOM 615 CB HIS A 689 -0.596 5.949 7.648 1.00 0.00 C ATOM 616 CG HIS A 689 -1.484 5.221 8.608 1.00 0.00 C ATOM 617 ND1 HIS A 689 -2.181 4.069 8.467 1.00 0.00 N flip ATOM 618 CD2 HIS A 689 -1.742 5.670 9.886 1.00 0.00 C flip ATOM 619 CE1 HIS A 689 -2.838 3.844 9.651 1.00 0.00 C flip ATOM 620 NE2 HIS A 689 -2.556 4.824 10.491 1.00 0.00 N flip ATOM 0 H HIS A 689 1.166 4.286 7.152 1.00 0.00 H new ATOM 0 HA HIS A 689 -1.419 4.764 6.052 1.00 0.00 H new ATOM 0 HB2 HIS A 689 0.398 6.046 8.086 1.00 0.00 H new ATOM 0 HB3 HIS A 689 -0.980 6.959 7.503 1.00 0.00 H new ATOM 0 HD2 HIS A 689 -1.341 6.572 10.324 1.00 0.00 H new ATOM 0 HE1 HIS A 689 -3.481 3.002 9.862 1.00 0.00 H new ATOM 0 HE2 HIS A 689 -2.907 4.912 11.445 1.00 0.00 H new ATOM 629 N LYS A 690 1.072 6.638 5.025 1.00 0.00 N ATOM 630 CA LYS A 690 1.470 7.632 4.029 1.00 0.00 C ATOM 631 C LYS A 690 1.003 7.238 2.631 1.00 0.00 C ATOM 632 O LYS A 690 0.349 8.017 1.938 1.00 0.00 O ATOM 633 CB LYS A 690 2.993 7.797 4.035 1.00 0.00 C ATOM 634 CG LYS A 690 3.471 9.163 3.564 1.00 0.00 C ATOM 635 CD LYS A 690 2.873 9.541 2.216 1.00 0.00 C ATOM 636 CE LYS A 690 3.234 8.533 1.133 1.00 0.00 C ATOM 637 NZ LYS A 690 4.130 9.125 0.102 1.00 0.00 N ATOM 0 H LYS A 690 1.847 6.240 5.556 1.00 0.00 H new ATOM 0 HA LYS A 690 0.996 8.578 4.292 1.00 0.00 H new ATOM 0 HB2 LYS A 690 3.363 7.623 5.045 1.00 0.00 H new ATOM 0 HB3 LYS A 690 3.433 7.030 3.398 1.00 0.00 H new ATOM 0 HG2 LYS A 690 3.202 9.917 4.304 1.00 0.00 H new ATOM 0 HG3 LYS A 690 4.559 9.162 3.491 1.00 0.00 H new ATOM 0 HD2 LYS A 690 1.789 9.606 2.305 1.00 0.00 H new ATOM 0 HD3 LYS A 690 3.229 10.530 1.925 1.00 0.00 H new ATOM 0 HE2 LYS A 690 3.723 7.671 1.587 1.00 0.00 H new ATOM 0 HE3 LYS A 690 2.323 8.169 0.657 1.00 0.00 H new ATOM 0 HZ1 LYS A 690 4.353 8.408 -0.617 1.00 0.00 H new ATOM 0 HZ2 LYS A 690 3.654 9.932 -0.349 1.00 0.00 H new ATOM 0 HZ3 LYS A 690 5.010 9.449 0.552 1.00 0.00 H new ATOM 651 N ASP A 691 1.339 6.018 2.227 1.00 0.00 N ATOM 652 CA ASP A 691 0.948 5.520 0.913 1.00 0.00 C ATOM 653 C ASP A 691 -0.459 4.930 0.947 1.00 0.00 C ATOM 654 O ASP A 691 -1.022 4.589 -0.092 1.00 0.00 O ATOM 655 CB ASP A 691 1.943 4.464 0.427 1.00 0.00 C ATOM 656 CG ASP A 691 3.085 5.066 -0.368 1.00 0.00 C ATOM 657 OD1 ASP A 691 3.752 5.985 0.153 1.00 0.00 O ATOM 658 OD2 ASP A 691 3.314 4.617 -1.511 1.00 0.00 O ATOM 0 H ASP A 691 1.879 5.358 2.787 1.00 0.00 H new ATOM 0 HA ASP A 691 0.952 6.361 0.220 1.00 0.00 H new ATOM 0 HB2 ASP A 691 2.346 3.926 1.285 1.00 0.00 H new ATOM 0 HB3 ASP A 691 1.420 3.733 -0.190 1.00 0.00 H new ATOM 663 N TRP A 692 -1.020 4.800 2.148 1.00 0.00 N ATOM 664 CA TRP A 692 -2.355 4.238 2.321 1.00 0.00 C ATOM 665 C TRP A 692 -3.353 4.816 1.318 1.00 0.00 C ATOM 666 O TRP A 692 -4.145 4.078 0.733 1.00 0.00 O ATOM 667 CB TRP A 692 -2.847 4.479 3.751 1.00 0.00 C ATOM 668 CG TRP A 692 -4.209 3.914 4.024 1.00 0.00 C ATOM 669 CD1 TRP A 692 -5.221 4.514 4.717 1.00 0.00 C ATOM 670 CD2 TRP A 692 -4.707 2.635 3.612 1.00 0.00 C ATOM 671 NE1 TRP A 692 -6.317 3.688 4.762 1.00 0.00 N ATOM 672 CE2 TRP A 692 -6.027 2.531 4.089 1.00 0.00 C ATOM 673 CE3 TRP A 692 -4.169 1.567 2.886 1.00 0.00 C ATOM 674 CZ2 TRP A 692 -6.815 1.405 3.863 1.00 0.00 C ATOM 675 CZ3 TRP A 692 -4.953 0.450 2.663 1.00 0.00 C ATOM 676 CH2 TRP A 692 -6.263 0.378 3.150 1.00 0.00 C ATOM 0 H TRP A 692 -0.567 5.078 3.018 1.00 0.00 H new ATOM 0 HA TRP A 692 -2.286 3.166 2.136 1.00 0.00 H new ATOM 0 HB2 TRP A 692 -2.135 4.040 4.450 1.00 0.00 H new ATOM 0 HB3 TRP A 692 -2.863 5.552 3.944 1.00 0.00 H new ATOM 0 HD1 TRP A 692 -5.167 5.495 5.165 1.00 0.00 H new ATOM 0 HE1 TRP A 692 -7.202 3.901 5.222 1.00 0.00 H new ATOM 0 HE3 TRP A 692 -3.159 1.614 2.506 1.00 0.00 H new ATOM 0 HZ2 TRP A 692 -7.826 1.346 4.238 1.00 0.00 H new ATOM 0 HZ3 TRP A 692 -4.548 -0.380 2.104 1.00 0.00 H new ATOM 0 HH2 TRP A 692 -6.850 -0.508 2.958 1.00 0.00 H new ATOM 687 N GLU A 693 -3.325 6.133 1.126 1.00 0.00 N ATOM 688 CA GLU A 693 -4.243 6.789 0.198 1.00 0.00 C ATOM 689 C GLU A 693 -4.192 6.142 -1.184 1.00 0.00 C ATOM 690 O GLU A 693 -5.224 5.937 -1.822 1.00 0.00 O ATOM 691 CB GLU A 693 -3.930 8.290 0.103 1.00 0.00 C ATOM 692 CG GLU A 693 -3.248 8.710 -1.192 1.00 0.00 C ATOM 693 CD GLU A 693 -2.920 10.190 -1.225 1.00 0.00 C ATOM 694 OE1 GLU A 693 -2.672 10.768 -0.146 1.00 0.00 O ATOM 695 OE2 GLU A 693 -2.909 10.771 -2.331 1.00 0.00 O ATOM 0 H GLU A 693 -2.679 6.765 1.599 1.00 0.00 H new ATOM 0 HA GLU A 693 -5.254 6.667 0.586 1.00 0.00 H new ATOM 0 HB2 GLU A 693 -4.859 8.850 0.208 1.00 0.00 H new ATOM 0 HB3 GLU A 693 -3.293 8.570 0.942 1.00 0.00 H new ATOM 0 HG2 GLU A 693 -2.330 8.135 -1.318 1.00 0.00 H new ATOM 0 HG3 GLU A 693 -3.895 8.466 -2.035 1.00 0.00 H new ATOM 702 N LYS A 694 -2.989 5.820 -1.642 1.00 0.00 N ATOM 703 CA LYS A 694 -2.813 5.195 -2.945 1.00 0.00 C ATOM 704 C LYS A 694 -2.928 3.677 -2.846 1.00 0.00 C ATOM 705 O LYS A 694 -3.611 3.039 -3.646 1.00 0.00 O ATOM 706 CB LYS A 694 -1.453 5.574 -3.535 1.00 0.00 C ATOM 707 CG LYS A 694 -1.334 7.047 -3.891 1.00 0.00 C ATOM 708 CD LYS A 694 -0.013 7.347 -4.582 1.00 0.00 C ATOM 709 CE LYS A 694 1.126 7.471 -3.580 1.00 0.00 C ATOM 710 NZ LYS A 694 1.533 8.888 -3.373 1.00 0.00 N ATOM 0 H LYS A 694 -2.122 5.982 -1.130 1.00 0.00 H new ATOM 0 HA LYS A 694 -3.604 5.558 -3.601 1.00 0.00 H new ATOM 0 HB2 LYS A 694 -0.672 5.317 -2.820 1.00 0.00 H new ATOM 0 HB3 LYS A 694 -1.275 4.977 -4.429 1.00 0.00 H new ATOM 0 HG2 LYS A 694 -2.160 7.333 -4.542 1.00 0.00 H new ATOM 0 HG3 LYS A 694 -1.418 7.649 -2.986 1.00 0.00 H new ATOM 0 HD2 LYS A 694 0.214 6.555 -5.296 1.00 0.00 H new ATOM 0 HD3 LYS A 694 -0.101 8.273 -5.151 1.00 0.00 H new ATOM 0 HE2 LYS A 694 0.820 7.039 -2.627 1.00 0.00 H new ATOM 0 HE3 LYS A 694 1.982 6.895 -3.931 1.00 0.00 H new ATOM 0 HZ1 LYS A 694 2.311 8.929 -2.684 1.00 0.00 H new ATOM 0 HZ2 LYS A 694 1.850 9.294 -4.277 1.00 0.00 H new ATOM 0 HZ3 LYS A 694 0.723 9.433 -3.014 1.00 0.00 H new ATOM 724 N HIS A 695 -2.229 3.103 -1.873 1.00 0.00 N ATOM 725 CA HIS A 695 -2.220 1.658 -1.682 1.00 0.00 C ATOM 726 C HIS A 695 -3.616 1.085 -1.438 1.00 0.00 C ATOM 727 O HIS A 695 -3.937 0.005 -1.934 1.00 0.00 O ATOM 728 CB HIS A 695 -1.305 1.285 -0.517 1.00 0.00 C ATOM 729 CG HIS A 695 -1.259 -0.187 -0.265 1.00 0.00 C ATOM 730 ND1 HIS A 695 -0.960 -1.115 -1.235 1.00 0.00 N ATOM 731 CD2 HIS A 695 -1.511 -0.891 0.866 1.00 0.00 C ATOM 732 CE1 HIS A 695 -1.040 -2.329 -0.680 1.00 0.00 C ATOM 733 NE2 HIS A 695 -1.372 -2.248 0.595 1.00 0.00 N ATOM 0 H HIS A 695 -1.659 3.619 -1.202 1.00 0.00 H new ATOM 0 HA HIS A 695 -1.845 1.222 -2.608 1.00 0.00 H new ATOM 0 HB2 HIS A 695 -0.297 1.645 -0.723 1.00 0.00 H new ATOM 0 HB3 HIS A 695 -1.647 1.793 0.385 1.00 0.00 H new ATOM 0 HD2 HIS A 695 -1.777 -0.467 1.823 1.00 0.00 H new ATOM 0 HE1 HIS A 695 -0.857 -3.254 -1.206 1.00 0.00 H new ATOM 0 HE2 HIS A 695 -1.500 -3.022 1.247 1.00 0.00 H new ATOM 741 N HIS A 696 -4.435 1.781 -0.660 1.00 0.00 N ATOM 742 CA HIS A 696 -5.777 1.302 -0.341 1.00 0.00 C ATOM 743 C HIS A 696 -6.590 0.985 -1.591 1.00 0.00 C ATOM 744 O HIS A 696 -7.449 0.103 -1.557 1.00 0.00 O ATOM 745 CB HIS A 696 -6.529 2.267 0.584 1.00 0.00 C ATOM 746 CG HIS A 696 -6.973 3.551 -0.042 1.00 0.00 C ATOM 747 ND1 HIS A 696 -6.726 4.828 0.322 1.00 0.00 N flip ATOM 748 CD2 HIS A 696 -7.804 3.621 -1.140 1.00 0.00 C flip ATOM 749 CE1 HIS A 696 -7.405 5.640 -0.547 1.00 0.00 C flip ATOM 750 NE2 HIS A 696 -8.047 4.891 -1.419 1.00 0.00 N flip ATOM 0 H HIS A 696 -4.195 2.678 -0.238 1.00 0.00 H new ATOM 0 HA HIS A 696 -5.646 0.366 0.203 1.00 0.00 H new ATOM 0 HB2 HIS A 696 -7.406 1.754 0.978 1.00 0.00 H new ATOM 0 HB3 HIS A 696 -5.888 2.501 1.434 1.00 0.00 H new ATOM 0 HD1 HIS A 696 -6.141 5.132 1.101 1.00 0.00 H new ATOM 0 HD2 HIS A 696 -8.194 2.774 -1.685 1.00 0.00 H new ATOM 0 HE1 HIS A 696 -7.413 6.720 -0.521 1.00 0.00 H new ATOM 759 N HIS A 697 -6.317 1.666 -2.702 1.00 0.00 N ATOM 760 CA HIS A 697 -7.038 1.387 -3.940 1.00 0.00 C ATOM 761 C HIS A 697 -6.823 -0.063 -4.372 1.00 0.00 C ATOM 762 O HIS A 697 -7.696 -0.669 -4.992 1.00 0.00 O ATOM 763 CB HIS A 697 -6.567 2.307 -5.073 1.00 0.00 C ATOM 764 CG HIS A 697 -6.551 3.767 -4.737 1.00 0.00 C ATOM 765 ND1 HIS A 697 -5.541 4.668 -4.776 1.00 0.00 N flip ATOM 766 CD2 HIS A 697 -7.670 4.466 -4.338 1.00 0.00 C flip ATOM 767 CE1 HIS A 697 -6.064 5.881 -4.406 1.00 0.00 C flip ATOM 768 NE2 HIS A 697 -7.349 5.734 -4.149 1.00 0.00 N flip ATOM 0 H HIS A 697 -5.614 2.402 -2.770 1.00 0.00 H new ATOM 0 HA HIS A 697 -8.096 1.564 -3.745 1.00 0.00 H new ATOM 0 HB2 HIS A 697 -5.562 2.007 -5.371 1.00 0.00 H new ATOM 0 HB3 HIS A 697 -7.214 2.155 -5.937 1.00 0.00 H new ATOM 0 HD1 HIS A 697 -4.572 4.480 -5.033 1.00 0.00 H new ATOM 0 HD2 HIS A 697 -8.655 4.044 -4.201 1.00 0.00 H new ATOM 0 HE1 HIS A 697 -5.512 6.807 -4.336 1.00 0.00 H new ATOM 777 N ILE A 698 -5.642 -0.605 -4.069 1.00 0.00 N ATOM 778 CA ILE A 698 -5.306 -1.972 -4.462 1.00 0.00 C ATOM 779 C ILE A 698 -5.315 -2.956 -3.293 1.00 0.00 C ATOM 780 O ILE A 698 -5.100 -4.151 -3.492 1.00 0.00 O ATOM 781 CB ILE A 698 -3.920 -2.038 -5.133 1.00 0.00 C ATOM 782 CG1 ILE A 698 -2.819 -1.642 -4.144 1.00 0.00 C ATOM 783 CG2 ILE A 698 -3.879 -1.141 -6.356 1.00 0.00 C ATOM 784 CD1 ILE A 698 -1.591 -2.520 -4.234 1.00 0.00 C ATOM 0 H ILE A 698 -4.906 -0.120 -3.555 1.00 0.00 H new ATOM 0 HA ILE A 698 -6.086 -2.264 -5.165 1.00 0.00 H new ATOM 0 HB ILE A 698 -3.743 -3.066 -5.450 1.00 0.00 H new ATOM 0 HG12 ILE A 698 -2.531 -0.607 -4.327 1.00 0.00 H new ATOM 0 HG13 ILE A 698 -3.217 -1.688 -3.130 1.00 0.00 H new ATOM 0 HG21 ILE A 698 -2.893 -1.200 -6.817 1.00 0.00 H new ATOM 0 HG22 ILE A 698 -4.634 -1.466 -7.071 1.00 0.00 H new ATOM 0 HG23 ILE A 698 -4.080 -0.112 -6.059 1.00 0.00 H new ATOM 0 HD11 ILE A 698 -0.851 -2.186 -3.507 1.00 0.00 H new ATOM 0 HD12 ILE A 698 -1.866 -3.553 -4.022 1.00 0.00 H new ATOM 0 HD13 ILE A 698 -1.170 -2.455 -5.237 1.00 0.00 H new ATOM 796 N CYS A 699 -5.541 -2.470 -2.078 1.00 0.00 N ATOM 797 CA CYS A 699 -5.546 -3.342 -0.911 1.00 0.00 C ATOM 798 C CYS A 699 -6.657 -4.381 -1.002 1.00 0.00 C ATOM 799 O CYS A 699 -7.823 -4.085 -0.742 1.00 0.00 O ATOM 800 CB CYS A 699 -5.695 -2.524 0.371 1.00 0.00 C ATOM 801 SG CYS A 699 -4.892 -3.267 1.811 1.00 0.00 S ATOM 0 H CYS A 699 -5.721 -1.486 -1.877 1.00 0.00 H new ATOM 0 HA CYS A 699 -4.591 -3.867 -0.886 1.00 0.00 H new ATOM 0 HB2 CYS A 699 -5.278 -1.530 0.207 1.00 0.00 H new ATOM 0 HB3 CYS A 699 -6.756 -2.393 0.586 1.00 0.00 H new ATOM 0 HG CYS A 699 -3.914 -4.028 1.418 1.00 0.00 H new