USER MOD reduce.3.24.130724 H: found=0, std=0, add=327, rem=0, adj=23 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= 1.07 USER MOD Set 1.2: A 677 CYS SG : rot -52:sc= 0.859 USER MOD Set 1.3: A 695 HIS : no HD1:sc= -6.96! C(o=-4.6!,f=-6!) USER MOD Set 1.4: A 699 CYS SG : rot 112:sc= 0.383 USER MOD Set 2.1: A 696 HIS :FLIP no HE2:sc= -9.56! C(o=-18!,f=-14!) USER MOD Set 2.2: A 697 HIS :FLIP no HD1:sc= -4.81! C(o=-15!,f=-14!) USER MOD Set 3.1: A 673 THR OG1 : rot 164:sc= -0.736 USER MOD Set 3.2: B1111 SER OG : rot 41:sc= 0.381 USER MOD Set 4.1: A 663 CYS SG : rot -161:sc= -0.777 USER MOD Set 4.2: A 665 ASN : amide:sc= -3.37 K(o=-0.55,f=-1.4!) USER MOD Set 4.3: A 666 CYS SG : rot 144:sc= 0.357 USER MOD Set 4.4: A 683 CYS SG : rot -20:sc= 1.64 USER MOD Set 4.5: A 687 CYS SG : rot -11:sc= 1.59 USER MOD Set 4.6: A 690 LYS NZ :NH3+ -147:sc= 0.0108 (180deg=0) USER MOD Single : A 662 SER OG : rot -19:sc= 0.574 USER MOD Single : A 669 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 671 SER OG : rot 180:sc= 0 USER MOD Single : A 675 SER OG : rot -55:sc= 1.22 USER MOD Single : A 678 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 679 THR OG1 : rot 62:sc= 0.11 USER MOD Single : A 682 TYR OH : rot 180:sc= -0.435 USER MOD Single : A 685 SER OG : rot 180:sc= 0 USER MOD Single : A 688 GLN :FLIP amide:sc= -4.04! C(o=-4.8!,f=-4!) USER MOD Single : A 689 HIS :FLIP no HD1:sc= -0.0491 F(o=-0.74,f=-0.049) USER MOD Single : A 694 LYS NZ :NH3+ -135:sc= 0.273 (180deg=-0.517) USER MOD Single : B1104 ASN :FLIP amide:sc= 0.763 F(o=-0.051,f=0.76) USER MOD Single : B1110 SER OG : rot 180:sc= 0.0454 USER MOD ----------------------------------------------------------------- ATOM 45 N ASN B1104 -9.217 2.914 8.135 1.00 0.00 N ATOM 46 CA ASN B1104 -8.160 2.282 8.916 1.00 0.00 C ATOM 47 C ASN B1104 -7.634 1.030 8.214 1.00 0.00 C ATOM 48 O ASN B1104 -8.308 0.001 8.185 1.00 0.00 O ATOM 49 CB ASN B1104 -8.677 1.917 10.307 1.00 0.00 C ATOM 50 CG ASN B1104 -8.914 3.137 11.175 1.00 0.00 C ATOM 51 OD1 ASN B1104 -8.683 2.993 12.474 1.00 0.00 O flip ATOM 52 ND2 ASN B1104 -9.301 4.197 10.683 1.00 0.00 N flip ATOM 0 HA ASN B1104 -7.340 2.994 9.012 1.00 0.00 H new ATOM 0 HB2 ASN B1104 -9.607 1.357 10.210 1.00 0.00 H new ATOM 0 HB3 ASN B1104 -7.959 1.260 10.797 1.00 0.00 H new ATOM 0 HD21 ASN B1104 -9.466 4.263 9.679 1.00 0.00 H new ATOM 0 HD22 ASN B1104 -9.457 5.009 11.280 1.00 0.00 H new ATOM 59 N PRO B1105 -6.420 1.098 7.635 1.00 0.00 N ATOM 60 CA PRO B1105 -5.819 -0.042 6.936 1.00 0.00 C ATOM 61 C PRO B1105 -5.443 -1.175 7.885 1.00 0.00 C ATOM 62 O PRO B1105 -5.105 -0.937 9.044 1.00 0.00 O ATOM 63 CB PRO B1105 -4.560 0.548 6.297 1.00 0.00 C ATOM 64 CG PRO B1105 -4.230 1.740 7.127 1.00 0.00 C ATOM 65 CD PRO B1105 -5.544 2.284 7.617 1.00 0.00 C ATOM 0 HA PRO B1105 -6.512 -0.484 6.220 1.00 0.00 H new ATOM 0 HB2 PRO B1105 -3.742 -0.172 6.298 1.00 0.00 H new ATOM 0 HB3 PRO B1105 -4.738 0.827 5.258 1.00 0.00 H new ATOM 0 HG2 PRO B1105 -3.585 1.467 7.962 1.00 0.00 H new ATOM 0 HG3 PRO B1105 -3.693 2.486 6.541 1.00 0.00 H new ATOM 0 HD2 PRO B1105 -5.450 2.729 8.608 1.00 0.00 H new ATOM 0 HD3 PRO B1105 -5.930 3.059 6.955 1.00 0.00 H new ATOM 73 N PRO B1106 -5.490 -2.429 7.403 1.00 0.00 N ATOM 74 CA PRO B1106 -5.145 -3.599 8.215 1.00 0.00 C ATOM 75 C PRO B1106 -3.776 -3.452 8.874 1.00 0.00 C ATOM 76 O PRO B1106 -3.009 -2.552 8.534 1.00 0.00 O ATOM 77 CB PRO B1106 -5.135 -4.747 7.203 1.00 0.00 C ATOM 78 CG PRO B1106 -6.045 -4.295 6.114 1.00 0.00 C ATOM 79 CD PRO B1106 -5.876 -2.805 6.030 1.00 0.00 C ATOM 0 HA PRO B1106 -5.845 -3.751 9.036 1.00 0.00 H new ATOM 0 HB2 PRO B1106 -4.129 -4.935 6.827 1.00 0.00 H new ATOM 0 HB3 PRO B1106 -5.486 -5.676 7.653 1.00 0.00 H new ATOM 0 HG2 PRO B1106 -5.789 -4.771 5.168 1.00 0.00 H new ATOM 0 HG3 PRO B1106 -7.079 -4.559 6.334 1.00 0.00 H new ATOM 0 HD2 PRO B1106 -5.110 -2.527 5.306 1.00 0.00 H new ATOM 0 HD3 PRO B1106 -6.798 -2.312 5.722 1.00 0.00 H new ATOM 87 N PRO B1107 -3.451 -4.335 9.832 1.00 0.00 N ATOM 88 CA PRO B1107 -2.168 -4.291 10.540 1.00 0.00 C ATOM 89 C PRO B1107 -1.007 -4.778 9.681 1.00 0.00 C ATOM 90 O PRO B1107 -1.208 -5.408 8.643 1.00 0.00 O ATOM 91 CB PRO B1107 -2.390 -5.229 11.726 1.00 0.00 C ATOM 92 CG PRO B1107 -3.414 -6.200 11.249 1.00 0.00 C ATOM 93 CD PRO B1107 -4.308 -5.439 10.306 1.00 0.00 C ATOM 0 HA PRO B1107 -1.895 -3.275 10.825 1.00 0.00 H new ATOM 0 HB2 PRO B1107 -1.467 -5.734 12.011 1.00 0.00 H new ATOM 0 HB3 PRO B1107 -2.739 -4.684 12.603 1.00 0.00 H new ATOM 0 HG2 PRO B1107 -2.944 -7.044 10.744 1.00 0.00 H new ATOM 0 HG3 PRO B1107 -3.985 -6.606 12.084 1.00 0.00 H new ATOM 0 HD2 PRO B1107 -4.647 -6.066 9.481 1.00 0.00 H new ATOM 0 HD3 PRO B1107 -5.199 -5.067 10.811 1.00 0.00 H new ATOM 101 N LEU B1108 0.209 -4.476 10.123 1.00 0.00 N ATOM 102 CA LEU B1108 1.409 -4.876 9.397 1.00 0.00 C ATOM 103 C LEU B1108 2.021 -6.141 9.996 1.00 0.00 C ATOM 104 O LEU B1108 1.957 -6.362 11.204 1.00 0.00 O ATOM 105 CB LEU B1108 2.438 -3.743 9.420 1.00 0.00 C ATOM 106 CG LEU B1108 2.433 -2.836 8.188 1.00 0.00 C ATOM 107 CD1 LEU B1108 1.030 -2.317 7.911 1.00 0.00 C ATOM 108 CD2 LEU B1108 3.406 -1.681 8.378 1.00 0.00 C ATOM 0 H LEU B1108 0.390 -3.955 10.981 1.00 0.00 H new ATOM 0 HA LEU B1108 1.124 -5.088 8.366 1.00 0.00 H new ATOM 0 HB2 LEU B1108 2.261 -3.130 10.304 1.00 0.00 H new ATOM 0 HB3 LEU B1108 3.432 -4.178 9.528 1.00 0.00 H new ATOM 0 HG LEU B1108 2.755 -3.420 7.326 1.00 0.00 H new ATOM 0 HD11 LEU B1108 1.047 -1.674 7.031 1.00 0.00 H new ATOM 0 HD12 LEU B1108 0.360 -3.158 7.733 1.00 0.00 H new ATOM 0 HD13 LEU B1108 0.677 -1.747 8.770 1.00 0.00 H new ATOM 0 HD21 LEU B1108 3.392 -1.044 7.494 1.00 0.00 H new ATOM 0 HD22 LEU B1108 3.112 -1.097 9.250 1.00 0.00 H new ATOM 0 HD23 LEU B1108 4.412 -2.073 8.526 1.00 0.00 H new ATOM 120 N ILE B1109 2.621 -6.961 9.139 1.00 0.00 N ATOM 121 CA ILE B1109 3.257 -8.199 9.578 1.00 0.00 C ATOM 122 C ILE B1109 4.758 -8.155 9.314 1.00 0.00 C ATOM 123 O ILE B1109 5.192 -7.959 8.179 1.00 0.00 O ATOM 124 CB ILE B1109 2.654 -9.438 8.876 1.00 0.00 C ATOM 125 CG1 ILE B1109 2.136 -9.081 7.484 1.00 0.00 C ATOM 126 CG2 ILE B1109 1.533 -10.027 9.718 1.00 0.00 C ATOM 127 CD1 ILE B1109 1.832 -10.290 6.626 1.00 0.00 C ATOM 0 H ILE B1109 2.680 -6.791 8.135 1.00 0.00 H new ATOM 0 HA ILE B1109 3.074 -8.287 10.649 1.00 0.00 H new ATOM 0 HB ILE B1109 3.443 -10.182 8.765 1.00 0.00 H new ATOM 0 HG12 ILE B1109 1.232 -8.480 7.584 1.00 0.00 H new ATOM 0 HG13 ILE B1109 2.876 -8.462 6.977 1.00 0.00 H new ATOM 0 HG21 ILE B1109 1.117 -10.898 9.212 1.00 0.00 H new ATOM 0 HG22 ILE B1109 1.926 -10.325 10.690 1.00 0.00 H new ATOM 0 HG23 ILE B1109 0.751 -9.280 9.856 1.00 0.00 H new ATOM 0 HD11 ILE B1109 1.469 -9.963 5.652 1.00 0.00 H new ATOM 0 HD12 ILE B1109 2.739 -10.881 6.495 1.00 0.00 H new ATOM 0 HD13 ILE B1109 1.069 -10.899 7.112 1.00 0.00 H new ATOM 139 N SER B1110 5.549 -8.337 10.366 1.00 0.00 N ATOM 140 CA SER B1110 7.002 -8.313 10.239 1.00 0.00 C ATOM 141 C SER B1110 7.535 -9.674 9.807 1.00 0.00 C ATOM 142 O SER B1110 7.174 -10.704 10.378 1.00 0.00 O ATOM 143 CB SER B1110 7.646 -7.895 11.561 1.00 0.00 C ATOM 144 OG SER B1110 6.953 -8.452 12.665 1.00 0.00 O ATOM 0 H SER B1110 5.210 -8.502 11.314 1.00 0.00 H new ATOM 0 HA SER B1110 7.260 -7.583 9.472 1.00 0.00 H new ATOM 0 HB2 SER B1110 8.687 -8.218 11.580 1.00 0.00 H new ATOM 0 HB3 SER B1110 7.648 -6.808 11.640 1.00 0.00 H new ATOM 0 HG SER B1110 7.386 -8.171 13.498 1.00 0.00 H new ATOM 150 N SER B1111 8.398 -9.671 8.797 1.00 0.00 N ATOM 151 CA SER B1111 8.984 -10.905 8.286 1.00 0.00 C ATOM 152 C SER B1111 10.498 -10.774 8.148 1.00 0.00 C ATOM 153 O SER B1111 10.991 -9.996 7.331 1.00 0.00 O ATOM 154 CB SER B1111 8.367 -11.267 6.935 1.00 0.00 C ATOM 155 OG SER B1111 8.474 -10.191 6.019 1.00 0.00 O ATOM 0 H SER B1111 8.708 -8.827 8.315 1.00 0.00 H new ATOM 0 HA SER B1111 8.770 -11.700 9.000 1.00 0.00 H new ATOM 0 HB2 SER B1111 8.867 -12.146 6.528 1.00 0.00 H new ATOM 0 HB3 SER B1111 7.318 -11.530 7.070 1.00 0.00 H new ATOM 0 HG SER B1111 9.354 -9.769 6.111 1.00 0.00 H new ATOM 243 N SER A 662 11.723 -3.451 0.140 1.00 0.00 N ATOM 244 CA SER A 662 11.731 -2.011 -0.083 1.00 0.00 C ATOM 245 C SER A 662 10.398 -1.389 0.319 1.00 0.00 C ATOM 246 O SER A 662 9.334 -1.874 -0.063 1.00 0.00 O ATOM 247 CB SER A 662 12.032 -1.700 -1.550 1.00 0.00 C ATOM 248 OG SER A 662 11.602 -2.754 -2.394 1.00 0.00 O ATOM 0 HA SER A 662 12.514 -1.579 0.539 1.00 0.00 H new ATOM 0 HB2 SER A 662 11.535 -0.774 -1.838 1.00 0.00 H new ATOM 0 HB3 SER A 662 13.103 -1.541 -1.679 1.00 0.00 H new ATOM 0 HG SER A 662 11.492 -3.572 -1.866 1.00 0.00 H new ATOM 254 N CYS A 663 10.467 -0.314 1.098 1.00 0.00 N ATOM 255 CA CYS A 663 9.269 0.376 1.560 1.00 0.00 C ATOM 256 C CYS A 663 8.517 1.009 0.393 1.00 0.00 C ATOM 257 O CYS A 663 9.090 1.765 -0.391 1.00 0.00 O ATOM 258 CB CYS A 663 9.647 1.449 2.578 1.00 0.00 C ATOM 259 SG CYS A 663 8.278 1.993 3.626 1.00 0.00 S ATOM 0 H CYS A 663 11.342 0.098 1.423 1.00 0.00 H new ATOM 0 HA CYS A 663 8.614 -0.356 2.032 1.00 0.00 H new ATOM 0 HB2 CYS A 663 10.446 1.066 3.213 1.00 0.00 H new ATOM 0 HB3 CYS A 663 10.048 2.312 2.047 1.00 0.00 H new ATOM 0 HG CYS A 663 8.568 3.145 4.155 1.00 0.00 H new ATOM 264 N TRP A 664 7.230 0.695 0.286 1.00 0.00 N ATOM 265 CA TRP A 664 6.400 1.235 -0.786 1.00 0.00 C ATOM 266 C TRP A 664 6.274 2.755 -0.680 1.00 0.00 C ATOM 267 O TRP A 664 5.972 3.433 -1.662 1.00 0.00 O ATOM 268 CB TRP A 664 5.007 0.598 -0.752 1.00 0.00 C ATOM 269 CG TRP A 664 4.990 -0.827 -1.217 1.00 0.00 C ATOM 270 CD1 TRP A 664 5.982 -1.752 -1.061 1.00 0.00 C ATOM 271 CD2 TRP A 664 3.927 -1.493 -1.914 1.00 0.00 C ATOM 272 NE1 TRP A 664 5.603 -2.950 -1.616 1.00 0.00 N ATOM 273 CE2 TRP A 664 4.346 -2.817 -2.145 1.00 0.00 C ATOM 274 CE3 TRP A 664 2.660 -1.101 -2.364 1.00 0.00 C ATOM 275 CZ2 TRP A 664 3.548 -3.748 -2.805 1.00 0.00 C ATOM 276 CZ3 TRP A 664 1.870 -2.027 -3.019 1.00 0.00 C ATOM 277 CH2 TRP A 664 2.316 -3.336 -3.233 1.00 0.00 C ATOM 0 H TRP A 664 6.740 0.071 0.927 1.00 0.00 H new ATOM 0 HA TRP A 664 6.885 0.996 -1.733 1.00 0.00 H new ATOM 0 HB2 TRP A 664 4.620 0.644 0.266 1.00 0.00 H new ATOM 0 HB3 TRP A 664 4.333 1.184 -1.377 1.00 0.00 H new ATOM 0 HD1 TRP A 664 6.927 -1.568 -0.572 1.00 0.00 H new ATOM 0 HE1 TRP A 664 6.166 -3.800 -1.632 1.00 0.00 H new ATOM 0 HE3 TRP A 664 2.307 -0.093 -2.202 1.00 0.00 H new ATOM 0 HZ2 TRP A 664 3.890 -4.759 -2.973 1.00 0.00 H new ATOM 0 HZ3 TRP A 664 0.892 -1.735 -3.372 1.00 0.00 H new ATOM 0 HH2 TRP A 664 1.674 -4.036 -3.747 1.00 0.00 H new ATOM 288 N ASN A 665 6.501 3.281 0.523 1.00 0.00 N ATOM 289 CA ASN A 665 6.408 4.718 0.770 1.00 0.00 C ATOM 290 C ASN A 665 7.790 5.375 0.752 1.00 0.00 C ATOM 291 O ASN A 665 8.069 6.230 -0.087 1.00 0.00 O ATOM 292 CB ASN A 665 5.721 4.972 2.118 1.00 0.00 C ATOM 293 CG ASN A 665 6.045 6.337 2.702 1.00 0.00 C ATOM 294 OD1 ASN A 665 5.852 7.365 2.053 1.00 0.00 O ATOM 295 ND2 ASN A 665 6.547 6.351 3.931 1.00 0.00 N ATOM 0 H ASN A 665 6.752 2.730 1.344 1.00 0.00 H new ATOM 0 HA ASN A 665 5.814 5.163 -0.029 1.00 0.00 H new ATOM 0 HB2 ASN A 665 4.642 4.884 1.992 1.00 0.00 H new ATOM 0 HB3 ASN A 665 6.023 4.199 2.825 1.00 0.00 H new ATOM 0 HD21 ASN A 665 6.789 7.238 4.373 1.00 0.00 H new ATOM 0 HD22 ASN A 665 6.691 5.475 4.433 1.00 0.00 H new ATOM 302 N CYS A 666 8.642 4.978 1.693 1.00 0.00 N ATOM 303 CA CYS A 666 9.987 5.537 1.793 1.00 0.00 C ATOM 304 C CYS A 666 10.755 5.385 0.484 1.00 0.00 C ATOM 305 O CYS A 666 11.154 6.377 -0.124 1.00 0.00 O ATOM 306 CB CYS A 666 10.762 4.878 2.937 1.00 0.00 C ATOM 307 SG CYS A 666 10.119 5.264 4.582 1.00 0.00 S ATOM 0 H CYS A 666 8.425 4.272 2.397 1.00 0.00 H new ATOM 0 HA CYS A 666 9.884 6.602 2.002 1.00 0.00 H new ATOM 0 HB2 CYS A 666 10.746 3.797 2.797 1.00 0.00 H new ATOM 0 HB3 CYS A 666 11.805 5.191 2.883 1.00 0.00 H new ATOM 0 HG CYS A 666 10.233 4.220 5.348 1.00 0.00 H new ATOM 312 N GLY A 667 10.962 4.143 0.050 1.00 0.00 N ATOM 313 CA GLY A 667 11.683 3.909 -1.186 1.00 0.00 C ATOM 314 C GLY A 667 13.103 3.433 -0.947 1.00 0.00 C ATOM 315 O GLY A 667 13.979 3.630 -1.788 1.00 0.00 O ATOM 0 H GLY A 667 10.645 3.301 0.530 1.00 0.00 H new ATOM 0 HA2 GLY A 667 11.149 3.167 -1.780 1.00 0.00 H new ATOM 0 HA3 GLY A 667 11.705 4.829 -1.770 1.00 0.00 H new ATOM 319 N ARG A 668 13.329 2.805 0.202 1.00 0.00 N ATOM 320 CA ARG A 668 14.651 2.299 0.547 1.00 0.00 C ATOM 321 C ARG A 668 14.576 0.851 1.019 1.00 0.00 C ATOM 322 O ARG A 668 15.013 -0.061 0.318 1.00 0.00 O ATOM 323 CB ARG A 668 15.287 3.171 1.632 1.00 0.00 C ATOM 324 CG ARG A 668 16.730 2.804 1.937 1.00 0.00 C ATOM 325 CD ARG A 668 17.339 3.741 2.967 1.00 0.00 C ATOM 326 NE ARG A 668 18.330 3.068 3.803 1.00 0.00 N ATOM 327 CZ ARG A 668 19.503 2.631 3.355 1.00 0.00 C ATOM 328 NH1 ARG A 668 19.840 2.799 2.081 1.00 0.00 N ATOM 329 NH2 ARG A 668 20.345 2.027 4.182 1.00 0.00 N ATOM 0 H ARG A 668 12.614 2.635 0.909 1.00 0.00 H new ATOM 0 HA ARG A 668 15.271 2.336 -0.349 1.00 0.00 H new ATOM 0 HB2 ARG A 668 15.244 4.214 1.320 1.00 0.00 H new ATOM 0 HB3 ARG A 668 14.698 3.087 2.546 1.00 0.00 H new ATOM 0 HG2 ARG A 668 16.776 1.779 2.305 1.00 0.00 H new ATOM 0 HG3 ARG A 668 17.317 2.840 1.019 1.00 0.00 H new ATOM 0 HD2 ARG A 668 17.807 4.584 2.458 1.00 0.00 H new ATOM 0 HD3 ARG A 668 16.549 4.148 3.598 1.00 0.00 H new ATOM 0 HE ARG A 668 18.109 2.925 4.788 1.00 0.00 H new ATOM 0 HH11 ARG A 668 19.197 3.265 1.441 1.00 0.00 H new ATOM 0 HH12 ARG A 668 20.741 2.462 1.743 1.00 0.00 H new ATOM 0 HH21 ARG A 668 20.093 1.898 5.162 1.00 0.00 H new ATOM 0 HH22 ARG A 668 21.245 1.692 3.838 1.00 0.00 H new ATOM 343 N LYS A 669 14.023 0.645 2.211 1.00 0.00 N ATOM 344 CA LYS A 669 13.898 -0.697 2.768 1.00 0.00 C ATOM 345 C LYS A 669 12.668 -0.818 3.663 1.00 0.00 C ATOM 346 O LYS A 669 12.243 0.151 4.292 1.00 0.00 O ATOM 347 CB LYS A 669 15.154 -1.054 3.563 1.00 0.00 C ATOM 348 CG LYS A 669 16.305 -1.523 2.692 1.00 0.00 C ATOM 349 CD LYS A 669 16.049 -2.916 2.138 1.00 0.00 C ATOM 350 CE LYS A 669 16.718 -3.110 0.787 1.00 0.00 C ATOM 351 NZ LYS A 669 17.995 -3.866 0.902 1.00 0.00 N ATOM 0 H LYS A 669 13.656 1.387 2.807 1.00 0.00 H new ATOM 0 HA LYS A 669 13.782 -1.393 1.937 1.00 0.00 H new ATOM 0 HB2 LYS A 669 15.473 -0.183 4.135 1.00 0.00 H new ATOM 0 HB3 LYS A 669 14.910 -1.836 4.282 1.00 0.00 H new ATOM 0 HG2 LYS A 669 16.449 -0.823 1.869 1.00 0.00 H new ATOM 0 HG3 LYS A 669 17.227 -1.525 3.274 1.00 0.00 H new ATOM 0 HD2 LYS A 669 16.421 -3.662 2.840 1.00 0.00 H new ATOM 0 HD3 LYS A 669 14.976 -3.078 2.040 1.00 0.00 H new ATOM 0 HE2 LYS A 669 16.040 -3.642 0.120 1.00 0.00 H new ATOM 0 HE3 LYS A 669 16.912 -2.137 0.335 1.00 0.00 H new ATOM 0 HZ1 LYS A 669 18.419 -3.977 -0.041 1.00 0.00 H new ATOM 0 HZ2 LYS A 669 18.652 -3.346 1.518 1.00 0.00 H new ATOM 0 HZ3 LYS A 669 17.807 -4.804 1.309 1.00 0.00 H new ATOM 365 N ALA A 670 12.111 -2.022 3.717 1.00 0.00 N ATOM 366 CA ALA A 670 10.935 -2.293 4.538 1.00 0.00 C ATOM 367 C ALA A 670 11.030 -3.670 5.190 1.00 0.00 C ATOM 368 O ALA A 670 11.536 -4.617 4.586 1.00 0.00 O ATOM 369 CB ALA A 670 9.669 -2.184 3.699 1.00 0.00 C ATOM 0 H ALA A 670 12.456 -2.830 3.200 1.00 0.00 H new ATOM 0 HA ALA A 670 10.893 -1.547 5.332 1.00 0.00 H new ATOM 0 HB1 ALA A 670 8.800 -2.389 4.324 1.00 0.00 H new ATOM 0 HB2 ALA A 670 9.591 -1.178 3.287 1.00 0.00 H new ATOM 0 HB3 ALA A 670 9.709 -2.907 2.885 1.00 0.00 H new ATOM 375 N SER A 671 10.551 -3.775 6.427 1.00 0.00 N ATOM 376 CA SER A 671 10.594 -5.036 7.162 1.00 0.00 C ATOM 377 C SER A 671 9.193 -5.522 7.536 1.00 0.00 C ATOM 378 O SER A 671 9.034 -6.623 8.063 1.00 0.00 O ATOM 379 CB SER A 671 11.440 -4.879 8.427 1.00 0.00 C ATOM 380 OG SER A 671 11.367 -3.557 8.929 1.00 0.00 O ATOM 0 H SER A 671 10.129 -3.002 6.941 1.00 0.00 H new ATOM 0 HA SER A 671 11.046 -5.782 6.508 1.00 0.00 H new ATOM 0 HB2 SER A 671 11.096 -5.580 9.188 1.00 0.00 H new ATOM 0 HB3 SER A 671 12.478 -5.131 8.208 1.00 0.00 H new ATOM 0 HG SER A 671 11.915 -3.484 9.738 1.00 0.00 H new ATOM 386 N GLU A 672 8.179 -4.706 7.258 1.00 0.00 N ATOM 387 CA GLU A 672 6.802 -5.074 7.571 1.00 0.00 C ATOM 388 C GLU A 672 6.022 -5.355 6.291 1.00 0.00 C ATOM 389 O GLU A 672 6.413 -4.922 5.207 1.00 0.00 O ATOM 390 CB GLU A 672 6.107 -3.970 8.376 1.00 0.00 C ATOM 391 CG GLU A 672 7.030 -3.220 9.327 1.00 0.00 C ATOM 392 CD GLU A 672 7.206 -3.935 10.653 1.00 0.00 C ATOM 393 OE1 GLU A 672 6.222 -4.017 11.419 1.00 0.00 O ATOM 394 OE2 GLU A 672 8.327 -4.414 10.925 1.00 0.00 O ATOM 0 H GLU A 672 8.284 -3.791 6.819 1.00 0.00 H new ATOM 0 HA GLU A 672 6.826 -5.979 8.178 1.00 0.00 H new ATOM 0 HB2 GLU A 672 5.659 -3.257 7.684 1.00 0.00 H new ATOM 0 HB3 GLU A 672 5.292 -4.412 8.950 1.00 0.00 H new ATOM 0 HG2 GLU A 672 8.004 -3.091 8.856 1.00 0.00 H new ATOM 0 HG3 GLU A 672 6.628 -2.223 9.507 1.00 0.00 H new ATOM 401 N THR A 673 4.930 -6.097 6.423 1.00 0.00 N ATOM 402 CA THR A 673 4.106 -6.458 5.275 1.00 0.00 C ATOM 403 C THR A 673 2.621 -6.240 5.561 1.00 0.00 C ATOM 404 O THR A 673 2.137 -6.533 6.651 1.00 0.00 O ATOM 405 CB THR A 673 4.361 -7.918 4.884 1.00 0.00 C ATOM 406 OG1 THR A 673 5.700 -8.092 4.454 1.00 0.00 O ATOM 407 CG2 THR A 673 3.457 -8.415 3.774 1.00 0.00 C ATOM 0 H THR A 673 4.593 -6.461 7.314 1.00 0.00 H new ATOM 0 HA THR A 673 4.384 -5.809 4.445 1.00 0.00 H new ATOM 0 HB THR A 673 4.151 -8.496 5.784 1.00 0.00 H new ATOM 0 HG1 THR A 673 5.922 -9.046 4.455 1.00 0.00 H new ATOM 0 HG21 THR A 673 3.694 -9.455 3.550 1.00 0.00 H new ATOM 0 HG22 THR A 673 2.417 -8.340 4.091 1.00 0.00 H new ATOM 0 HG23 THR A 673 3.609 -7.808 2.882 1.00 0.00 H new ATOM 415 N CYS A 674 1.905 -5.724 4.572 1.00 0.00 N ATOM 416 CA CYS A 674 0.476 -5.478 4.716 1.00 0.00 C ATOM 417 C CYS A 674 -0.281 -6.801 4.815 1.00 0.00 C ATOM 418 O CYS A 674 -0.432 -7.517 3.827 1.00 0.00 O ATOM 419 CB CYS A 674 -0.038 -4.660 3.529 1.00 0.00 C ATOM 420 SG CYS A 674 -1.821 -4.365 3.542 1.00 0.00 S ATOM 0 H CYS A 674 2.289 -5.468 3.662 1.00 0.00 H new ATOM 0 HA CYS A 674 0.307 -4.912 5.632 1.00 0.00 H new ATOM 0 HB2 CYS A 674 0.477 -3.699 3.515 1.00 0.00 H new ATOM 0 HB3 CYS A 674 0.226 -5.176 2.606 1.00 0.00 H new ATOM 0 HG CYS A 674 -2.062 -3.148 3.153 1.00 0.00 H new ATOM 425 N SER A 675 -0.744 -7.122 6.022 1.00 0.00 N ATOM 426 CA SER A 675 -1.473 -8.364 6.262 1.00 0.00 C ATOM 427 C SER A 675 -2.831 -8.381 5.555 1.00 0.00 C ATOM 428 O SER A 675 -3.492 -9.417 5.502 1.00 0.00 O ATOM 429 CB SER A 675 -1.669 -8.579 7.763 1.00 0.00 C ATOM 430 OG SER A 675 -2.551 -7.611 8.307 1.00 0.00 O ATOM 0 H SER A 675 -0.626 -6.537 6.850 1.00 0.00 H new ATOM 0 HA SER A 675 -0.874 -9.176 5.849 1.00 0.00 H new ATOM 0 HB2 SER A 675 -2.066 -9.578 7.941 1.00 0.00 H new ATOM 0 HB3 SER A 675 -0.706 -8.524 8.270 1.00 0.00 H new ATOM 0 HG SER A 675 -2.221 -6.713 8.097 1.00 0.00 H new ATOM 436 N GLY A 676 -3.243 -7.236 5.015 1.00 0.00 N ATOM 437 CA GLY A 676 -4.517 -7.165 4.325 1.00 0.00 C ATOM 438 C GLY A 676 -4.463 -7.793 2.947 1.00 0.00 C ATOM 439 O GLY A 676 -5.302 -8.627 2.606 1.00 0.00 O ATOM 0 H GLY A 676 -2.719 -6.361 5.043 1.00 0.00 H new ATOM 0 HA2 GLY A 676 -5.278 -7.668 4.921 1.00 0.00 H new ATOM 0 HA3 GLY A 676 -4.821 -6.122 4.234 1.00 0.00 H new ATOM 443 N CYS A 677 -3.471 -7.403 2.156 1.00 0.00 N ATOM 444 CA CYS A 677 -3.309 -7.947 0.813 1.00 0.00 C ATOM 445 C CYS A 677 -2.089 -8.866 0.734 1.00 0.00 C ATOM 446 O CYS A 677 -1.907 -9.584 -0.249 1.00 0.00 O ATOM 447 CB CYS A 677 -3.179 -6.815 -0.207 1.00 0.00 C ATOM 448 SG CYS A 677 -1.808 -5.684 0.116 1.00 0.00 S ATOM 0 H CYS A 677 -2.768 -6.713 2.420 1.00 0.00 H new ATOM 0 HA CYS A 677 -4.196 -8.536 0.580 1.00 0.00 H new ATOM 0 HB2 CYS A 677 -3.053 -7.248 -1.199 1.00 0.00 H new ATOM 0 HB3 CYS A 677 -4.109 -6.246 -0.223 1.00 0.00 H new ATOM 0 HG CYS A 677 -1.877 -5.257 1.342 1.00 0.00 H new ATOM 453 N ASN A 678 -1.254 -8.836 1.774 1.00 0.00 N ATOM 454 CA ASN A 678 -0.053 -9.664 1.818 1.00 0.00 C ATOM 455 C ASN A 678 0.884 -9.334 0.659 1.00 0.00 C ATOM 456 O ASN A 678 1.694 -10.165 0.249 1.00 0.00 O ATOM 457 CB ASN A 678 -0.430 -11.147 1.779 1.00 0.00 C ATOM 458 CG ASN A 678 -0.392 -11.790 3.151 1.00 0.00 C ATOM 459 OD1 ASN A 678 -1.313 -11.627 3.952 1.00 0.00 O ATOM 460 ND2 ASN A 678 0.678 -12.527 3.429 1.00 0.00 N ATOM 0 H ASN A 678 -1.389 -8.247 2.596 1.00 0.00 H new ATOM 0 HA ASN A 678 0.469 -9.452 2.751 1.00 0.00 H new ATOM 0 HB2 ASN A 678 -1.430 -11.254 1.358 1.00 0.00 H new ATOM 0 HB3 ASN A 678 0.253 -11.675 1.114 1.00 0.00 H new ATOM 0 HD21 ASN A 678 0.760 -12.985 4.337 1.00 0.00 H new ATOM 0 HD22 ASN A 678 1.417 -12.635 2.735 1.00 0.00 H new ATOM 467 N THR A 679 0.759 -8.122 0.125 1.00 0.00 N ATOM 468 CA THR A 679 1.587 -7.697 -0.998 1.00 0.00 C ATOM 469 C THR A 679 2.378 -6.433 -0.679 1.00 0.00 C ATOM 470 O THR A 679 3.520 -6.275 -1.110 1.00 0.00 O ATOM 471 CB THR A 679 0.710 -7.460 -2.229 1.00 0.00 C ATOM 472 OG1 THR A 679 0.043 -8.651 -2.608 1.00 0.00 O ATOM 473 CG2 THR A 679 1.482 -6.962 -3.434 1.00 0.00 C ATOM 0 H THR A 679 0.095 -7.420 0.451 1.00 0.00 H new ATOM 0 HA THR A 679 2.303 -8.494 -1.199 1.00 0.00 H new ATOM 0 HB THR A 679 0.001 -6.688 -1.930 1.00 0.00 H new ATOM 0 HG1 THR A 679 -0.553 -8.937 -1.884 1.00 0.00 H new ATOM 0 HG21 THR A 679 0.798 -6.816 -4.270 1.00 0.00 H new ATOM 0 HG22 THR A 679 1.965 -6.016 -3.191 1.00 0.00 H new ATOM 0 HG23 THR A 679 2.239 -7.696 -3.710 1.00 0.00 H new ATOM 481 N ALA A 680 1.757 -5.531 0.071 1.00 0.00 N ATOM 482 CA ALA A 680 2.393 -4.271 0.442 1.00 0.00 C ATOM 483 C ALA A 680 3.471 -4.470 1.500 1.00 0.00 C ATOM 484 O ALA A 680 3.439 -5.433 2.267 1.00 0.00 O ATOM 485 CB ALA A 680 1.347 -3.283 0.937 1.00 0.00 C ATOM 0 H ALA A 680 0.812 -5.648 0.435 1.00 0.00 H new ATOM 0 HA ALA A 680 2.877 -3.870 -0.449 1.00 0.00 H new ATOM 0 HB1 ALA A 680 1.832 -2.346 1.211 1.00 0.00 H new ATOM 0 HB2 ALA A 680 0.619 -3.097 0.147 1.00 0.00 H new ATOM 0 HB3 ALA A 680 0.839 -3.697 1.808 1.00 0.00 H new ATOM 491 N ARG A 681 4.421 -3.541 1.536 1.00 0.00 N ATOM 492 CA ARG A 681 5.512 -3.591 2.501 1.00 0.00 C ATOM 493 C ARG A 681 5.791 -2.199 3.060 1.00 0.00 C ATOM 494 O ARG A 681 5.723 -1.206 2.336 1.00 0.00 O ATOM 495 CB ARG A 681 6.774 -4.151 1.843 1.00 0.00 C ATOM 496 CG ARG A 681 6.652 -5.609 1.436 1.00 0.00 C ATOM 497 CD ARG A 681 7.245 -6.533 2.488 1.00 0.00 C ATOM 498 NE ARG A 681 8.651 -6.829 2.226 1.00 0.00 N ATOM 499 CZ ARG A 681 9.298 -7.871 2.743 1.00 0.00 C ATOM 500 NH1 ARG A 681 8.674 -8.713 3.557 1.00 0.00 N ATOM 501 NH2 ARG A 681 10.575 -8.072 2.447 1.00 0.00 N ATOM 0 H ARG A 681 4.456 -2.741 0.904 1.00 0.00 H new ATOM 0 HA ARG A 681 5.219 -4.247 3.321 1.00 0.00 H new ATOM 0 HB2 ARG A 681 7.009 -3.555 0.961 1.00 0.00 H new ATOM 0 HB3 ARG A 681 7.611 -4.044 2.533 1.00 0.00 H new ATOM 0 HG2 ARG A 681 5.602 -5.858 1.282 1.00 0.00 H new ATOM 0 HG3 ARG A 681 7.160 -5.766 0.484 1.00 0.00 H new ATOM 0 HD2 ARG A 681 7.149 -6.072 3.471 1.00 0.00 H new ATOM 0 HD3 ARG A 681 6.678 -7.463 2.515 1.00 0.00 H new ATOM 0 HE ARG A 681 9.167 -6.200 1.611 1.00 0.00 H new ATOM 0 HH11 ARG A 681 7.692 -8.564 3.790 1.00 0.00 H new ATOM 0 HH12 ARG A 681 9.176 -9.509 3.949 1.00 0.00 H new ATOM 0 HH21 ARG A 681 11.061 -7.428 1.823 1.00 0.00 H new ATOM 0 HH22 ARG A 681 11.071 -8.871 2.843 1.00 0.00 H new ATOM 515 N TYR A 682 6.101 -2.131 4.350 1.00 0.00 N ATOM 516 CA TYR A 682 6.387 -0.857 5.000 1.00 0.00 C ATOM 517 C TYR A 682 7.333 -1.054 6.180 1.00 0.00 C ATOM 518 O TYR A 682 7.303 -2.089 6.842 1.00 0.00 O ATOM 519 CB TYR A 682 5.090 -0.201 5.475 1.00 0.00 C ATOM 520 CG TYR A 682 4.193 0.256 4.346 1.00 0.00 C ATOM 521 CD1 TYR A 682 4.451 1.440 3.667 1.00 0.00 C ATOM 522 CD2 TYR A 682 3.090 -0.495 3.962 1.00 0.00 C ATOM 523 CE1 TYR A 682 3.633 1.861 2.635 1.00 0.00 C ATOM 524 CE2 TYR A 682 2.269 -0.080 2.932 1.00 0.00 C ATOM 525 CZ TYR A 682 2.545 1.098 2.272 1.00 0.00 C ATOM 526 OH TYR A 682 1.729 1.515 1.244 1.00 0.00 O ATOM 0 H TYR A 682 6.161 -2.942 4.966 1.00 0.00 H new ATOM 0 HA TYR A 682 6.870 -0.204 4.273 1.00 0.00 H new ATOM 0 HB2 TYR A 682 4.543 -0.908 6.099 1.00 0.00 H new ATOM 0 HB3 TYR A 682 5.335 0.656 6.103 1.00 0.00 H new ATOM 0 HD1 TYR A 682 5.303 2.040 3.949 1.00 0.00 H new ATOM 0 HD2 TYR A 682 2.871 -1.419 4.477 1.00 0.00 H new ATOM 0 HE1 TYR A 682 3.846 2.784 2.116 1.00 0.00 H new ATOM 0 HE2 TYR A 682 1.415 -0.676 2.645 1.00 0.00 H new ATOM 0 HH TYR A 682 1.008 0.864 1.113 1.00 0.00 H new ATOM 536 N CYS A 683 8.175 -0.061 6.438 1.00 0.00 N ATOM 537 CA CYS A 683 9.124 -0.143 7.538 1.00 0.00 C ATOM 538 C CYS A 683 8.552 0.476 8.814 1.00 0.00 C ATOM 539 O CYS A 683 9.040 0.202 9.911 1.00 0.00 O ATOM 540 CB CYS A 683 10.447 0.532 7.162 1.00 0.00 C ATOM 541 SG CYS A 683 10.358 2.331 7.017 1.00 0.00 S ATOM 0 H CYS A 683 8.219 0.806 5.903 1.00 0.00 H new ATOM 0 HA CYS A 683 9.314 -1.198 7.733 1.00 0.00 H new ATOM 0 HB2 CYS A 683 11.196 0.278 7.912 1.00 0.00 H new ATOM 0 HB3 CYS A 683 10.793 0.121 6.214 1.00 0.00 H new ATOM 0 HG CYS A 683 9.121 2.692 6.844 1.00 0.00 H new ATOM 546 N GLY A 684 7.519 1.310 8.675 1.00 0.00 N ATOM 547 CA GLY A 684 6.925 1.936 9.843 1.00 0.00 C ATOM 548 C GLY A 684 5.448 2.240 9.665 1.00 0.00 C ATOM 549 O GLY A 684 4.983 2.471 8.550 1.00 0.00 O ATOM 0 H GLY A 684 7.089 1.559 7.784 1.00 0.00 H new ATOM 0 HA2 GLY A 684 7.055 1.281 10.705 1.00 0.00 H new ATOM 0 HA3 GLY A 684 7.457 2.862 10.063 1.00 0.00 H new ATOM 553 N SER A 685 4.712 2.234 10.775 1.00 0.00 N ATOM 554 CA SER A 685 3.276 2.504 10.755 1.00 0.00 C ATOM 555 C SER A 685 2.950 3.759 9.947 1.00 0.00 C ATOM 556 O SER A 685 1.926 3.821 9.268 1.00 0.00 O ATOM 557 CB SER A 685 2.747 2.653 12.183 1.00 0.00 C ATOM 558 OG SER A 685 3.520 3.586 12.918 1.00 0.00 O ATOM 0 H SER A 685 5.089 2.044 11.704 1.00 0.00 H new ATOM 0 HA SER A 685 2.787 1.657 10.273 1.00 0.00 H new ATOM 0 HB2 SER A 685 1.707 2.978 12.157 1.00 0.00 H new ATOM 0 HB3 SER A 685 2.766 1.685 12.684 1.00 0.00 H new ATOM 0 HG SER A 685 3.161 3.665 13.826 1.00 0.00 H new ATOM 564 N PHE A 686 3.821 4.758 10.022 1.00 0.00 N ATOM 565 CA PHE A 686 3.607 5.999 9.289 1.00 0.00 C ATOM 566 C PHE A 686 3.725 5.759 7.788 1.00 0.00 C ATOM 567 O PHE A 686 3.027 6.386 6.992 1.00 0.00 O ATOM 568 CB PHE A 686 4.600 7.076 9.738 1.00 0.00 C ATOM 569 CG PHE A 686 6.040 6.723 9.495 1.00 0.00 C ATOM 570 CD1 PHE A 686 6.733 5.926 10.393 1.00 0.00 C ATOM 571 CD2 PHE A 686 6.702 7.194 8.373 1.00 0.00 C ATOM 572 CE1 PHE A 686 8.060 5.605 10.174 1.00 0.00 C ATOM 573 CE2 PHE A 686 8.028 6.876 8.149 1.00 0.00 C ATOM 574 CZ PHE A 686 8.708 6.080 9.051 1.00 0.00 C ATOM 0 H PHE A 686 4.676 4.734 10.578 1.00 0.00 H new ATOM 0 HA PHE A 686 2.599 6.353 9.507 1.00 0.00 H new ATOM 0 HB2 PHE A 686 4.372 8.005 9.216 1.00 0.00 H new ATOM 0 HB3 PHE A 686 4.458 7.265 10.802 1.00 0.00 H new ATOM 0 HD1 PHE A 686 6.231 5.552 11.273 1.00 0.00 H new ATOM 0 HD2 PHE A 686 6.176 7.817 7.665 1.00 0.00 H new ATOM 0 HE1 PHE A 686 8.589 4.983 10.881 1.00 0.00 H new ATOM 0 HE2 PHE A 686 8.532 7.249 7.270 1.00 0.00 H new ATOM 0 HZ PHE A 686 9.744 5.830 8.878 1.00 0.00 H new ATOM 584 N CYS A 687 4.616 4.848 7.407 1.00 0.00 N ATOM 585 CA CYS A 687 4.829 4.529 6.000 1.00 0.00 C ATOM 586 C CYS A 687 3.585 3.903 5.379 1.00 0.00 C ATOM 587 O CYS A 687 3.179 4.272 4.278 1.00 0.00 O ATOM 588 CB CYS A 687 6.018 3.585 5.848 1.00 0.00 C ATOM 589 SG CYS A 687 7.471 4.083 6.795 1.00 0.00 S ATOM 0 H CYS A 687 5.201 4.318 8.053 1.00 0.00 H new ATOM 0 HA CYS A 687 5.039 5.460 5.474 1.00 0.00 H new ATOM 0 HB2 CYS A 687 5.718 2.585 6.160 1.00 0.00 H new ATOM 0 HB3 CYS A 687 6.287 3.522 4.794 1.00 0.00 H new ATOM 0 HG CYS A 687 7.303 5.292 7.243 1.00 0.00 H new ATOM 594 N GLN A 688 2.984 2.954 6.088 1.00 0.00 N ATOM 595 CA GLN A 688 1.790 2.284 5.593 1.00 0.00 C ATOM 596 C GLN A 688 0.650 3.285 5.408 1.00 0.00 C ATOM 597 O GLN A 688 -0.072 3.239 4.412 1.00 0.00 O ATOM 598 CB GLN A 688 1.385 1.142 6.530 1.00 0.00 C ATOM 599 CG GLN A 688 0.712 1.579 7.820 1.00 0.00 C ATOM 600 CD GLN A 688 -0.122 0.471 8.424 1.00 0.00 C ATOM 601 OE1 GLN A 688 -0.932 -0.171 7.592 1.00 0.00 O flip ATOM 602 NE2 GLN A 688 -0.042 0.195 9.620 1.00 0.00 N flip ATOM 0 H GLN A 688 3.303 2.633 7.002 1.00 0.00 H new ATOM 0 HA GLN A 688 2.013 1.850 4.618 1.00 0.00 H new ATOM 0 HB2 GLN A 688 0.711 0.474 5.994 1.00 0.00 H new ATOM 0 HB3 GLN A 688 2.275 0.564 6.780 1.00 0.00 H new ATOM 0 HG2 GLN A 688 1.470 1.894 8.536 1.00 0.00 H new ATOM 0 HG3 GLN A 688 0.079 2.444 7.624 1.00 0.00 H new ATOM 0 HE21 GLN A 688 0.595 0.716 10.222 1.00 0.00 H new ATOM 0 HE22 GLN A 688 -0.613 -0.555 10.010 1.00 0.00 H new ATOM 611 N HIS A 689 0.500 4.191 6.369 1.00 0.00 N ATOM 612 CA HIS A 689 -0.545 5.208 6.310 1.00 0.00 C ATOM 613 C HIS A 689 -0.252 6.244 5.225 1.00 0.00 C ATOM 614 O HIS A 689 -1.163 6.730 4.555 1.00 0.00 O ATOM 615 CB HIS A 689 -0.685 5.901 7.666 1.00 0.00 C ATOM 616 CG HIS A 689 -1.610 5.188 8.602 1.00 0.00 C ATOM 617 ND1 HIS A 689 -2.297 4.031 8.455 1.00 0.00 N flip ATOM 618 CD2 HIS A 689 -1.917 5.658 9.861 1.00 0.00 C flip ATOM 619 CE1 HIS A 689 -3.000 3.825 9.616 1.00 0.00 C flip ATOM 620 NE2 HIS A 689 -2.753 4.819 10.449 1.00 0.00 N flip ATOM 0 H HIS A 689 1.090 4.242 7.200 1.00 0.00 H new ATOM 0 HA HIS A 689 -1.482 4.710 6.061 1.00 0.00 H new ATOM 0 HB2 HIS A 689 0.299 5.981 8.129 1.00 0.00 H new ATOM 0 HB3 HIS A 689 -1.048 6.917 7.511 1.00 0.00 H new ATOM 0 HD2 HIS A 689 -1.535 6.568 10.298 1.00 0.00 H new ATOM 0 HE1 HIS A 689 -3.650 2.986 9.816 1.00 0.00 H new ATOM 0 HE2 HIS A 689 -3.141 4.922 11.387 1.00 0.00 H new ATOM 629 N LYS A 690 1.023 6.584 5.065 1.00 0.00 N ATOM 630 CA LYS A 690 1.439 7.571 4.070 1.00 0.00 C ATOM 631 C LYS A 690 0.997 7.164 2.666 1.00 0.00 C ATOM 632 O LYS A 690 0.357 7.938 1.954 1.00 0.00 O ATOM 633 CB LYS A 690 2.960 7.740 4.102 1.00 0.00 C ATOM 634 CG LYS A 690 3.441 9.108 3.638 1.00 0.00 C ATOM 635 CD LYS A 690 2.864 9.483 2.281 1.00 0.00 C ATOM 636 CE LYS A 690 3.249 8.479 1.204 1.00 0.00 C ATOM 637 NZ LYS A 690 4.174 9.071 0.197 1.00 0.00 N ATOM 0 H LYS A 690 1.789 6.191 5.612 1.00 0.00 H new ATOM 0 HA LYS A 690 0.961 8.518 4.318 1.00 0.00 H new ATOM 0 HB2 LYS A 690 3.313 7.568 5.119 1.00 0.00 H new ATOM 0 HB3 LYS A 690 3.414 6.974 3.473 1.00 0.00 H new ATOM 0 HG2 LYS A 690 3.158 9.861 4.373 1.00 0.00 H new ATOM 0 HG3 LYS A 690 4.530 9.110 3.583 1.00 0.00 H new ATOM 0 HD2 LYS A 690 1.778 9.541 2.352 1.00 0.00 H new ATOM 0 HD3 LYS A 690 3.218 10.474 1.997 1.00 0.00 H new ATOM 0 HE2 LYS A 690 3.723 7.614 1.667 1.00 0.00 H new ATOM 0 HE3 LYS A 690 2.349 8.120 0.704 1.00 0.00 H new ATOM 0 HZ1 LYS A 690 3.990 8.647 -0.735 1.00 0.00 H new ATOM 0 HZ2 LYS A 690 4.021 10.098 0.147 1.00 0.00 H new ATOM 0 HZ3 LYS A 690 5.158 8.881 0.475 1.00 0.00 H new ATOM 651 N ASP A 691 1.339 5.941 2.280 1.00 0.00 N ATOM 652 CA ASP A 691 0.972 5.431 0.963 1.00 0.00 C ATOM 653 C ASP A 691 -0.439 4.845 0.978 1.00 0.00 C ATOM 654 O ASP A 691 -0.983 4.496 -0.069 1.00 0.00 O ATOM 655 CB ASP A 691 1.970 4.367 0.508 1.00 0.00 C ATOM 656 CG ASP A 691 3.131 4.956 -0.270 1.00 0.00 C ATOM 657 OD1 ASP A 691 3.699 5.969 0.187 1.00 0.00 O ATOM 658 OD2 ASP A 691 3.473 4.402 -1.337 1.00 0.00 O ATOM 0 H ASP A 691 1.867 5.286 2.856 1.00 0.00 H new ATOM 0 HA ASP A 691 0.994 6.265 0.261 1.00 0.00 H new ATOM 0 HB2 ASP A 691 2.353 3.836 1.380 1.00 0.00 H new ATOM 0 HB3 ASP A 691 1.456 3.633 -0.112 1.00 0.00 H new ATOM 663 N TRP A 692 -1.023 4.731 2.170 1.00 0.00 N ATOM 664 CA TRP A 692 -2.364 4.178 2.322 1.00 0.00 C ATOM 665 C TRP A 692 -3.336 4.760 1.297 1.00 0.00 C ATOM 666 O TRP A 692 -4.126 4.028 0.704 1.00 0.00 O ATOM 667 CB TRP A 692 -2.879 4.431 3.740 1.00 0.00 C ATOM 668 CG TRP A 692 -4.245 3.869 3.996 1.00 0.00 C ATOM 669 CD1 TRP A 692 -5.262 4.472 4.683 1.00 0.00 C ATOM 670 CD2 TRP A 692 -4.747 2.594 3.574 1.00 0.00 C ATOM 671 NE1 TRP A 692 -6.361 3.649 4.714 1.00 0.00 N ATOM 672 CE2 TRP A 692 -6.071 2.494 4.038 1.00 0.00 C ATOM 673 CE3 TRP A 692 -4.207 1.528 2.847 1.00 0.00 C ATOM 674 CZ2 TRP A 692 -6.863 1.373 3.801 1.00 0.00 C ATOM 675 CZ3 TRP A 692 -4.993 0.416 2.612 1.00 0.00 C ATOM 676 CH2 TRP A 692 -6.309 0.346 3.087 1.00 0.00 C ATOM 0 H TRP A 692 -0.585 5.016 3.046 1.00 0.00 H new ATOM 0 HA TRP A 692 -2.302 3.104 2.146 1.00 0.00 H new ATOM 0 HB2 TRP A 692 -2.178 3.998 4.454 1.00 0.00 H new ATOM 0 HB3 TRP A 692 -2.898 5.505 3.924 1.00 0.00 H new ATOM 0 HD1 TRP A 692 -5.209 5.452 5.135 1.00 0.00 H new ATOM 0 HE1 TRP A 692 -7.249 3.863 5.167 1.00 0.00 H new ATOM 0 HE3 TRP A 692 -3.194 1.573 2.476 1.00 0.00 H new ATOM 0 HZ2 TRP A 692 -7.877 1.317 4.168 1.00 0.00 H new ATOM 0 HZ3 TRP A 692 -4.586 -0.413 2.053 1.00 0.00 H new ATOM 0 HH2 TRP A 692 -6.898 -0.536 2.885 1.00 0.00 H new ATOM 687 N GLU A 693 -3.284 6.076 1.095 1.00 0.00 N ATOM 688 CA GLU A 693 -4.173 6.740 0.148 1.00 0.00 C ATOM 689 C GLU A 693 -4.108 6.084 -1.230 1.00 0.00 C ATOM 690 O GLU A 693 -5.132 5.898 -1.888 1.00 0.00 O ATOM 691 CB GLU A 693 -3.827 8.234 0.047 1.00 0.00 C ATOM 692 CG GLU A 693 -3.142 8.636 -1.253 1.00 0.00 C ATOM 693 CD GLU A 693 -2.730 10.095 -1.268 1.00 0.00 C ATOM 694 OE1 GLU A 693 -3.570 10.945 -1.634 1.00 0.00 O ATOM 695 OE2 GLU A 693 -1.569 10.389 -0.916 1.00 0.00 O ATOM 0 H GLU A 693 -2.636 6.701 1.575 1.00 0.00 H new ATOM 0 HA GLU A 693 -5.193 6.638 0.519 1.00 0.00 H new ATOM 0 HB2 GLU A 693 -4.743 8.815 0.155 1.00 0.00 H new ATOM 0 HB3 GLU A 693 -3.180 8.502 0.882 1.00 0.00 H new ATOM 0 HG2 GLU A 693 -2.261 8.012 -1.403 1.00 0.00 H new ATOM 0 HG3 GLU A 693 -3.815 8.444 -2.089 1.00 0.00 H new ATOM 702 N LYS A 694 -2.902 5.737 -1.661 1.00 0.00 N ATOM 703 CA LYS A 694 -2.709 5.106 -2.959 1.00 0.00 C ATOM 704 C LYS A 694 -2.862 3.590 -2.868 1.00 0.00 C ATOM 705 O LYS A 694 -3.537 2.972 -3.691 1.00 0.00 O ATOM 706 CB LYS A 694 -1.330 5.456 -3.518 1.00 0.00 C ATOM 707 CG LYS A 694 -1.205 6.903 -3.968 1.00 0.00 C ATOM 708 CD LYS A 694 0.251 7.317 -4.110 1.00 0.00 C ATOM 709 CE LYS A 694 0.846 7.724 -2.772 1.00 0.00 C ATOM 710 NZ LYS A 694 0.349 9.054 -2.323 1.00 0.00 N ATOM 0 H LYS A 694 -2.043 5.882 -1.130 1.00 0.00 H new ATOM 0 HA LYS A 694 -3.478 5.486 -3.631 1.00 0.00 H new ATOM 0 HB2 LYS A 694 -0.577 5.255 -2.756 1.00 0.00 H new ATOM 0 HB3 LYS A 694 -1.113 4.802 -4.362 1.00 0.00 H new ATOM 0 HG2 LYS A 694 -1.717 7.034 -4.921 1.00 0.00 H new ATOM 0 HG3 LYS A 694 -1.701 7.554 -3.248 1.00 0.00 H new ATOM 0 HD2 LYS A 694 0.826 6.491 -4.529 1.00 0.00 H new ATOM 0 HD3 LYS A 694 0.328 8.148 -4.812 1.00 0.00 H new ATOM 0 HE2 LYS A 694 0.600 6.973 -2.022 1.00 0.00 H new ATOM 0 HE3 LYS A 694 1.933 7.751 -2.851 1.00 0.00 H new ATOM 0 HZ1 LYS A 694 1.146 9.622 -1.973 1.00 0.00 H new ATOM 0 HZ2 LYS A 694 -0.101 9.544 -3.122 1.00 0.00 H new ATOM 0 HZ3 LYS A 694 -0.346 8.925 -1.560 1.00 0.00 H new ATOM 724 N HIS A 695 -2.204 2.995 -1.878 1.00 0.00 N ATOM 725 CA HIS A 695 -2.238 1.547 -1.693 1.00 0.00 C ATOM 726 C HIS A 695 -3.654 1.014 -1.482 1.00 0.00 C ATOM 727 O HIS A 695 -4.001 -0.047 -2.002 1.00 0.00 O ATOM 728 CB HIS A 695 -1.356 1.145 -0.511 1.00 0.00 C ATOM 729 CG HIS A 695 -1.301 -0.335 -0.296 1.00 0.00 C ATOM 730 ND1 HIS A 695 -0.900 -1.234 -1.259 1.00 0.00 N ATOM 731 CD2 HIS A 695 -1.618 -1.072 0.797 1.00 0.00 C ATOM 732 CE1 HIS A 695 -0.987 -2.463 -0.734 1.00 0.00 C ATOM 733 NE2 HIS A 695 -1.419 -2.420 0.512 1.00 0.00 N ATOM 0 H HIS A 695 -1.640 3.494 -1.190 1.00 0.00 H new ATOM 0 HA HIS A 695 -1.856 1.102 -2.612 1.00 0.00 H new ATOM 0 HB2 HIS A 695 -0.346 1.520 -0.675 1.00 0.00 H new ATOM 0 HB3 HIS A 695 -1.731 1.624 0.394 1.00 0.00 H new ATOM 0 HD2 HIS A 695 -1.969 -0.676 1.739 1.00 0.00 H new ATOM 0 HE1 HIS A 695 -0.736 -3.371 -1.262 1.00 0.00 H new ATOM 0 HE2 HIS A 695 -1.575 -3.211 1.137 1.00 0.00 H new ATOM 741 N HIS A 696 -4.465 1.724 -0.704 1.00 0.00 N ATOM 742 CA HIS A 696 -5.827 1.288 -0.413 1.00 0.00 C ATOM 743 C HIS A 696 -6.639 1.026 -1.678 1.00 0.00 C ATOM 744 O HIS A 696 -7.520 0.167 -1.675 1.00 0.00 O ATOM 745 CB HIS A 696 -6.553 2.262 0.524 1.00 0.00 C ATOM 746 CG HIS A 696 -6.972 3.557 -0.093 1.00 0.00 C ATOM 747 ND1 HIS A 696 -6.686 4.827 0.268 1.00 0.00 N flip ATOM 748 CD2 HIS A 696 -7.816 3.653 -1.180 1.00 0.00 C flip ATOM 749 CE1 HIS A 696 -7.352 5.659 -0.592 1.00 0.00 C flip ATOM 750 NE2 HIS A 696 -8.026 4.928 -1.457 1.00 0.00 N flip ATOM 0 H HIS A 696 -4.202 2.605 -0.263 1.00 0.00 H new ATOM 0 HA HIS A 696 -5.737 0.335 0.109 1.00 0.00 H new ATOM 0 HB2 HIS A 696 -7.438 1.765 0.921 1.00 0.00 H new ATOM 0 HB3 HIS A 696 -5.902 2.477 1.371 1.00 0.00 H new ATOM 0 HD1 HIS A 696 -6.084 5.114 1.040 1.00 0.00 H new ATOM 0 HD2 HIS A 696 -8.238 2.818 -1.719 1.00 0.00 H new ATOM 0 HE1 HIS A 696 -7.329 6.738 -0.566 1.00 0.00 H new ATOM 759 N HIS A 697 -6.338 1.728 -2.771 1.00 0.00 N ATOM 760 CA HIS A 697 -7.057 1.496 -4.020 1.00 0.00 C ATOM 761 C HIS A 697 -6.837 0.059 -4.486 1.00 0.00 C ATOM 762 O HIS A 697 -7.702 -0.537 -5.128 1.00 0.00 O ATOM 763 CB HIS A 697 -6.578 2.442 -5.128 1.00 0.00 C ATOM 764 CG HIS A 697 -6.540 3.890 -4.753 1.00 0.00 C ATOM 765 ND1 HIS A 697 -5.508 4.764 -4.727 1.00 0.00 N flip ATOM 766 CD2 HIS A 697 -7.657 4.608 -4.382 1.00 0.00 C flip ATOM 767 CE1 HIS A 697 -6.014 5.982 -4.348 1.00 0.00 C flip ATOM 768 NE2 HIS A 697 -7.312 5.863 -4.147 1.00 0.00 N flip ATOM 0 H HIS A 697 -5.616 2.447 -2.816 1.00 0.00 H new ATOM 0 HA HIS A 697 -8.114 1.680 -3.828 1.00 0.00 H new ATOM 0 HB2 HIS A 697 -5.579 2.137 -5.438 1.00 0.00 H new ATOM 0 HB3 HIS A 697 -7.231 2.324 -5.993 1.00 0.00 H new ATOM 0 HD2 HIS A 697 -8.657 4.208 -4.297 1.00 0.00 H new ATOM 0 HE1 HIS A 697 -5.442 6.891 -4.233 1.00 0.00 H new ATOM 0 HE2 HIS A 697 -7.942 6.611 -3.859 1.00 0.00 H new ATOM 777 N ILE A 698 -5.660 -0.482 -4.175 1.00 0.00 N ATOM 778 CA ILE A 698 -5.306 -1.839 -4.580 1.00 0.00 C ATOM 779 C ILE A 698 -5.667 -2.866 -3.512 1.00 0.00 C ATOM 780 O ILE A 698 -6.370 -3.839 -3.790 1.00 0.00 O ATOM 781 CB ILE A 698 -3.795 -1.971 -4.881 1.00 0.00 C ATOM 782 CG1 ILE A 698 -3.238 -0.689 -5.510 1.00 0.00 C ATOM 783 CG2 ILE A 698 -3.543 -3.161 -5.795 1.00 0.00 C ATOM 784 CD1 ILE A 698 -1.726 -0.601 -5.456 1.00 0.00 C ATOM 0 H ILE A 698 -4.935 0.000 -3.643 1.00 0.00 H new ATOM 0 HA ILE A 698 -5.881 -2.036 -5.485 1.00 0.00 H new ATOM 0 HB ILE A 698 -3.276 -2.133 -3.936 1.00 0.00 H new ATOM 0 HG12 ILE A 698 -3.561 -0.633 -6.549 1.00 0.00 H new ATOM 0 HG13 ILE A 698 -3.663 0.173 -4.997 1.00 0.00 H new ATOM 0 HG21 ILE A 698 -2.475 -3.243 -5.999 1.00 0.00 H new ATOM 0 HG22 ILE A 698 -3.891 -4.073 -5.309 1.00 0.00 H new ATOM 0 HG23 ILE A 698 -4.082 -3.021 -6.732 1.00 0.00 H new ATOM 0 HD11 ILE A 698 -1.399 0.330 -5.918 1.00 0.00 H new ATOM 0 HD12 ILE A 698 -1.397 -0.626 -4.417 1.00 0.00 H new ATOM 0 HD13 ILE A 698 -1.293 -1.444 -5.994 1.00 0.00 H new ATOM 796 N CYS A 699 -5.167 -2.651 -2.296 1.00 0.00 N ATOM 797 CA CYS A 699 -5.408 -3.553 -1.168 1.00 0.00 C ATOM 798 C CYS A 699 -6.815 -4.145 -1.184 1.00 0.00 C ATOM 799 O CYS A 699 -7.745 -3.556 -1.735 1.00 0.00 O ATOM 800 CB CYS A 699 -5.180 -2.811 0.150 1.00 0.00 C ATOM 801 SG CYS A 699 -4.831 -3.892 1.556 1.00 0.00 S ATOM 0 H CYS A 699 -4.583 -1.847 -2.064 1.00 0.00 H new ATOM 0 HA CYS A 699 -4.704 -4.379 -1.262 1.00 0.00 H new ATOM 0 HB2 CYS A 699 -4.349 -2.117 0.024 1.00 0.00 H new ATOM 0 HB3 CYS A 699 -6.063 -2.214 0.375 1.00 0.00 H new ATOM 0 HG CYS A 699 -3.602 -3.718 1.943 1.00 0.00 H new