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= 1.25 USER MOD Set 1.2: A 677 CYS SG : rot -46:sc= 1.4 USER MOD Set 1.3: A 695 HIS : no HD1:sc= -7.65! C(o=-4.9!,f=-9.3!) USER MOD Set 1.4: A 699 CYS SG : rot 32:sc= 0.0544 USER MOD Set 2.1: A 696 HIS : no HD1:sc= -10.7! C(o=-18!,f=-14!) USER MOD Set 2.2: A 697 HIS : no HD1:sc= -7.25! C(o=-18!,f=-14!) USER MOD Set 3.1: A 665 ASN : amide:sc= -3.26 X(o=-3.3,f=-3.6!) USER MOD Set 3.2: A 690 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 3.3: A 694 LYS NZ :NH3+ -159:sc= 0 (180deg=-0.0751) USER MOD Set 4.1: A 688 GLN : amide:sc= -3.06 K(o=-5.6,f=-2.6!) USER MOD Set 4.2: A 689 HIS : no HE2:sc= -2.52 K(o=-5.6,f=-2.6) USER MOD Set 5.1: A 663 CYS SG : rot 151:sc= -0.562 USER MOD Set 5.2: A 666 CYS SG : rot 85:sc= 0.773 USER MOD Set 5.3: A 683 CYS SG : rot -15:sc= 1.31 USER MOD Set 5.4: A 687 CYS SG : rot 10:sc= 2.71 USER MOD Single : A 662 SER OG : rot -17:sc= 0.674 USER MOD Single : A 669 LYS NZ :NH3+ 179:sc= 0 (180deg=-0.00145) USER MOD Single : A 671 SER OG : rot 180:sc= 0 USER MOD Single : A 673 THR OG1 : rot 170:sc= -1.13 USER MOD Single : A 675 SER OG : rot -58:sc= 0.868 USER MOD Single : A 678 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 679 THR OG1 : rot 63:sc= 0.0932 USER MOD Single : A 682 TYR OH : rot 180:sc= -0.114 USER MOD Single : A 685 SER OG : rot 180:sc= 0 USER MOD Single : B1104 ASN : amide:sc= 0 X(o=0,f=-0.17) USER MOD Single : B1110 SER OG : rot 35:sc= 0.0709 USER MOD Single : B1111 SER OG : rot 4:sc= 1.09 USER MOD ----------------------------------------------------------------- ATOM 45 N ASN B1104 -9.325 3.179 8.353 1.00 0.00 N ATOM 46 CA ASN B1104 -8.207 2.557 9.052 1.00 0.00 C ATOM 47 C ASN B1104 -7.736 1.302 8.318 1.00 0.00 C ATOM 48 O ASN B1104 -8.530 0.398 8.056 1.00 0.00 O ATOM 49 CB ASN B1104 -8.613 2.199 10.483 1.00 0.00 C ATOM 50 CG ASN B1104 -9.076 3.408 11.272 1.00 0.00 C ATOM 51 OD1 ASN B1104 -8.460 4.472 11.218 1.00 0.00 O ATOM 52 ND2 ASN B1104 -10.167 3.249 12.013 1.00 0.00 N ATOM 0 HA ASN B1104 -7.384 3.271 9.080 1.00 0.00 H new ATOM 0 HB2 ASN B1104 -9.412 1.458 10.456 1.00 0.00 H new ATOM 0 HB3 ASN B1104 -7.767 1.738 10.993 1.00 0.00 H new ATOM 0 HD21 ASN B1104 -10.525 4.027 12.567 1.00 0.00 H new ATOM 0 HD22 ASN B1104 -10.647 2.349 12.028 1.00 0.00 H new ATOM 59 N PRO B1105 -6.437 1.222 7.971 1.00 0.00 N ATOM 60 CA PRO B1105 -5.881 0.067 7.268 1.00 0.00 C ATOM 61 C PRO B1105 -5.670 -1.127 8.194 1.00 0.00 C ATOM 62 O PRO B1105 -5.797 -1.009 9.413 1.00 0.00 O ATOM 63 CB PRO B1105 -4.527 0.567 6.735 1.00 0.00 C ATOM 64 CG PRO B1105 -4.430 2.010 7.116 1.00 0.00 C ATOM 65 CD PRO B1105 -5.408 2.234 8.233 1.00 0.00 C ATOM 0 HA PRO B1105 -6.554 -0.284 6.486 1.00 0.00 H new ATOM 0 HB2 PRO B1105 -3.705 -0.005 7.166 1.00 0.00 H new ATOM 0 HB3 PRO B1105 -4.467 0.446 5.653 1.00 0.00 H new ATOM 0 HG2 PRO B1105 -3.417 2.258 7.434 1.00 0.00 H new ATOM 0 HG3 PRO B1105 -4.663 2.650 6.265 1.00 0.00 H new ATOM 0 HD2 PRO B1105 -4.945 2.096 9.210 1.00 0.00 H new ATOM 0 HD3 PRO B1105 -5.819 3.243 8.214 1.00 0.00 H new ATOM 73 N PRO B1106 -5.339 -2.298 7.624 1.00 0.00 N ATOM 74 CA PRO B1106 -5.106 -3.516 8.402 1.00 0.00 C ATOM 75 C PRO B1106 -3.750 -3.500 9.104 1.00 0.00 C ATOM 76 O PRO B1106 -2.921 -2.627 8.846 1.00 0.00 O ATOM 77 CB PRO B1106 -5.147 -4.616 7.343 1.00 0.00 C ATOM 78 CG PRO B1106 -4.685 -3.950 6.094 1.00 0.00 C ATOM 79 CD PRO B1106 -5.163 -2.524 6.176 1.00 0.00 C ATOM 0 HA PRO B1106 -5.838 -3.644 9.200 1.00 0.00 H new ATOM 0 HB2 PRO B1106 -4.498 -5.450 7.612 1.00 0.00 H new ATOM 0 HB3 PRO B1106 -6.153 -5.019 7.229 1.00 0.00 H new ATOM 0 HG2 PRO B1106 -3.599 -3.992 6.009 1.00 0.00 H new ATOM 0 HG3 PRO B1106 -5.093 -4.447 5.214 1.00 0.00 H new ATOM 0 HD2 PRO B1106 -4.437 -1.833 5.748 1.00 0.00 H new ATOM 0 HD3 PRO B1106 -6.097 -2.383 5.632 1.00 0.00 H new ATOM 87 N PRO B1107 -3.506 -4.467 10.003 1.00 0.00 N ATOM 88 CA PRO B1107 -2.242 -4.556 10.740 1.00 0.00 C ATOM 89 C PRO B1107 -1.079 -4.981 9.851 1.00 0.00 C ATOM 90 O PRO B1107 -1.277 -5.624 8.819 1.00 0.00 O ATOM 91 CB PRO B1107 -2.523 -5.622 11.800 1.00 0.00 C ATOM 92 CG PRO B1107 -3.594 -6.470 11.208 1.00 0.00 C ATOM 93 CD PRO B1107 -4.439 -5.549 10.372 1.00 0.00 C ATOM 0 HA PRO B1107 -1.944 -3.593 11.154 1.00 0.00 H new ATOM 0 HB2 PRO B1107 -1.630 -6.207 12.019 1.00 0.00 H new ATOM 0 HB3 PRO B1107 -2.847 -5.172 12.738 1.00 0.00 H new ATOM 0 HG2 PRO B1107 -3.168 -7.268 10.600 1.00 0.00 H new ATOM 0 HG3 PRO B1107 -4.190 -6.946 11.987 1.00 0.00 H new ATOM 0 HD2 PRO B1107 -4.835 -6.056 9.492 1.00 0.00 H new ATOM 0 HD3 PRO B1107 -5.293 -5.169 10.932 1.00 0.00 H new ATOM 101 N LEU B1108 0.132 -4.620 10.258 1.00 0.00 N ATOM 102 CA LEU B1108 1.329 -4.966 9.499 1.00 0.00 C ATOM 103 C LEU B1108 1.967 -6.240 10.045 1.00 0.00 C ATOM 104 O LEU B1108 1.942 -6.491 11.250 1.00 0.00 O ATOM 105 CB LEU B1108 2.340 -3.818 9.548 1.00 0.00 C ATOM 106 CG LEU B1108 1.997 -2.610 8.674 1.00 0.00 C ATOM 107 CD1 LEU B1108 3.102 -1.566 8.750 1.00 0.00 C ATOM 108 CD2 LEU B1108 1.768 -3.042 7.234 1.00 0.00 C ATOM 0 H LEU B1108 0.312 -4.088 11.109 1.00 0.00 H new ATOM 0 HA LEU B1108 1.035 -5.139 8.464 1.00 0.00 H new ATOM 0 HB2 LEU B1108 2.436 -3.483 10.581 1.00 0.00 H new ATOM 0 HB3 LEU B1108 3.315 -4.200 9.245 1.00 0.00 H new ATOM 0 HG LEU B1108 1.076 -2.163 9.049 1.00 0.00 H new ATOM 0 HD11 LEU B1108 2.841 -0.714 8.122 1.00 0.00 H new ATOM 0 HD12 LEU B1108 3.219 -1.234 9.782 1.00 0.00 H new ATOM 0 HD13 LEU B1108 4.038 -2.001 8.400 1.00 0.00 H new ATOM 0 HD21 LEU B1108 1.525 -2.170 6.627 1.00 0.00 H new ATOM 0 HD22 LEU B1108 2.672 -3.513 6.847 1.00 0.00 H new ATOM 0 HD23 LEU B1108 0.943 -3.753 7.194 1.00 0.00 H new ATOM 120 N ILE B1109 2.543 -7.040 9.153 1.00 0.00 N ATOM 121 CA ILE B1109 3.192 -8.285 9.550 1.00 0.00 C ATOM 122 C ILE B1109 4.692 -8.226 9.284 1.00 0.00 C ATOM 123 O ILE B1109 5.123 -7.997 8.154 1.00 0.00 O ATOM 124 CB ILE B1109 2.596 -9.508 8.817 1.00 0.00 C ATOM 125 CG1 ILE B1109 2.078 -9.120 7.433 1.00 0.00 C ATOM 126 CG2 ILE B1109 1.478 -10.124 9.643 1.00 0.00 C ATOM 127 CD1 ILE B1109 1.789 -10.308 6.541 1.00 0.00 C ATOM 0 H ILE B1109 2.574 -6.849 8.152 1.00 0.00 H new ATOM 0 HA ILE B1109 3.014 -8.402 10.619 1.00 0.00 H new ATOM 0 HB ILE B1109 3.389 -10.245 8.688 1.00 0.00 H new ATOM 0 HG12 ILE B1109 1.168 -8.531 7.547 1.00 0.00 H new ATOM 0 HG13 ILE B1109 2.813 -8.480 6.945 1.00 0.00 H new ATOM 0 HG21 ILE B1109 1.067 -10.984 9.115 1.00 0.00 H new ATOM 0 HG22 ILE B1109 1.872 -10.444 10.607 1.00 0.00 H new ATOM 0 HG23 ILE B1109 0.692 -9.385 9.800 1.00 0.00 H new ATOM 0 HD11 ILE B1109 1.425 -9.958 5.575 1.00 0.00 H new ATOM 0 HD12 ILE B1109 2.702 -10.886 6.397 1.00 0.00 H new ATOM 0 HD13 ILE B1109 1.031 -10.938 7.008 1.00 0.00 H new ATOM 139 N SER B1110 5.484 -8.434 10.331 1.00 0.00 N ATOM 140 CA SER B1110 6.937 -8.403 10.207 1.00 0.00 C ATOM 141 C SER B1110 7.479 -9.774 9.817 1.00 0.00 C ATOM 142 O SER B1110 7.156 -10.783 10.445 1.00 0.00 O ATOM 143 CB SER B1110 7.573 -7.947 11.522 1.00 0.00 C ATOM 144 OG SER B1110 7.123 -8.737 12.608 1.00 0.00 O ATOM 0 H SER B1110 5.145 -8.626 11.274 1.00 0.00 H new ATOM 0 HA SER B1110 7.194 -7.693 9.421 1.00 0.00 H new ATOM 0 HB2 SER B1110 8.658 -8.012 11.446 1.00 0.00 H new ATOM 0 HB3 SER B1110 7.329 -6.900 11.704 1.00 0.00 H new ATOM 0 HG SER B1110 6.990 -9.660 12.308 1.00 0.00 H new ATOM 150 N SER B1111 8.303 -9.803 8.774 1.00 0.00 N ATOM 151 CA SER B1111 8.890 -11.051 8.299 1.00 0.00 C ATOM 152 C SER B1111 10.413 -10.995 8.364 1.00 0.00 C ATOM 153 O SER B1111 11.047 -10.218 7.649 1.00 0.00 O ATOM 154 CB SER B1111 8.440 -11.337 6.866 1.00 0.00 C ATOM 155 OG SER B1111 9.122 -10.508 5.940 1.00 0.00 O ATOM 0 H SER B1111 8.579 -8.977 8.242 1.00 0.00 H new ATOM 0 HA SER B1111 8.546 -11.856 8.948 1.00 0.00 H new ATOM 0 HB2 SER B1111 8.625 -12.384 6.626 1.00 0.00 H new ATOM 0 HB3 SER B1111 7.365 -11.175 6.780 1.00 0.00 H new ATOM 0 HG SER B1111 9.782 -9.961 6.415 1.00 0.00 H new ATOM 243 N SER A 662 11.747 -3.507 0.045 1.00 0.00 N ATOM 244 CA SER A 662 11.776 -2.058 -0.113 1.00 0.00 C ATOM 245 C SER A 662 10.449 -1.437 0.311 1.00 0.00 C ATOM 246 O SER A 662 9.379 -1.943 -0.029 1.00 0.00 O ATOM 247 CB SER A 662 12.091 -1.687 -1.563 1.00 0.00 C ATOM 248 OG SER A 662 11.740 -2.737 -2.447 1.00 0.00 O ATOM 0 HA SER A 662 12.561 -1.663 0.532 1.00 0.00 H new ATOM 0 HB2 SER A 662 11.549 -0.782 -1.836 1.00 0.00 H new ATOM 0 HB3 SER A 662 13.153 -1.464 -1.662 1.00 0.00 H new ATOM 0 HG SER A 662 11.632 -3.569 -1.940 1.00 0.00 H new ATOM 254 N CYS A 663 10.527 -0.341 1.059 1.00 0.00 N ATOM 255 CA CYS A 663 9.335 0.350 1.536 1.00 0.00 C ATOM 256 C CYS A 663 8.577 0.999 0.381 1.00 0.00 C ATOM 257 O CYS A 663 9.151 1.756 -0.403 1.00 0.00 O ATOM 258 CB CYS A 663 9.727 1.408 2.563 1.00 0.00 C ATOM 259 SG CYS A 663 8.366 1.970 3.611 1.00 0.00 S ATOM 0 H CYS A 663 11.406 0.088 1.348 1.00 0.00 H new ATOM 0 HA CYS A 663 8.678 -0.383 2.003 1.00 0.00 H new ATOM 0 HB2 CYS A 663 10.516 1.006 3.198 1.00 0.00 H new ATOM 0 HB3 CYS A 663 10.146 2.268 2.040 1.00 0.00 H new ATOM 0 HG CYS A 663 8.832 2.340 4.766 1.00 0.00 H new ATOM 264 N TRP A 664 7.287 0.695 0.283 1.00 0.00 N ATOM 265 CA TRP A 664 6.450 1.247 -0.778 1.00 0.00 C ATOM 266 C TRP A 664 6.357 2.770 -0.683 1.00 0.00 C ATOM 267 O TRP A 664 6.129 3.451 -1.683 1.00 0.00 O ATOM 268 CB TRP A 664 5.044 0.643 -0.712 1.00 0.00 C ATOM 269 CG TRP A 664 4.979 -0.779 -1.180 1.00 0.00 C ATOM 270 CD1 TRP A 664 5.953 -1.728 -1.057 1.00 0.00 C ATOM 271 CD2 TRP A 664 3.880 -1.415 -1.845 1.00 0.00 C ATOM 272 NE1 TRP A 664 5.527 -2.915 -1.603 1.00 0.00 N ATOM 273 CE2 TRP A 664 4.258 -2.749 -2.094 1.00 0.00 C ATOM 274 CE3 TRP A 664 2.612 -0.987 -2.252 1.00 0.00 C ATOM 275 CZ2 TRP A 664 3.412 -3.655 -2.732 1.00 0.00 C ATOM 276 CZ3 TRP A 664 1.777 -1.888 -2.884 1.00 0.00 C ATOM 277 CH2 TRP A 664 2.178 -3.207 -3.119 1.00 0.00 C ATOM 0 H TRP A 664 6.798 0.070 0.924 1.00 0.00 H new ATOM 0 HA TRP A 664 6.914 0.991 -1.730 1.00 0.00 H new ATOM 0 HB2 TRP A 664 4.683 0.695 0.315 1.00 0.00 H new ATOM 0 HB3 TRP A 664 4.369 1.247 -1.318 1.00 0.00 H new ATOM 0 HD1 TRP A 664 6.917 -1.569 -0.598 1.00 0.00 H new ATOM 0 HE1 TRP A 664 6.067 -3.779 -1.637 1.00 0.00 H new ATOM 0 HE3 TRP A 664 2.292 0.029 -2.075 1.00 0.00 H new ATOM 0 HZ2 TRP A 664 3.719 -4.674 -2.914 1.00 0.00 H new ATOM 0 HZ3 TRP A 664 0.796 -1.568 -3.203 1.00 0.00 H new ATOM 0 HH2 TRP A 664 1.500 -3.886 -3.616 1.00 0.00 H new ATOM 288 N ASN A 665 6.523 3.293 0.529 1.00 0.00 N ATOM 289 CA ASN A 665 6.446 4.733 0.766 1.00 0.00 C ATOM 290 C ASN A 665 7.834 5.375 0.775 1.00 0.00 C ATOM 291 O ASN A 665 8.138 6.230 -0.057 1.00 0.00 O ATOM 292 CB ASN A 665 5.731 5.002 2.097 1.00 0.00 C ATOM 293 CG ASN A 665 6.042 6.373 2.675 1.00 0.00 C ATOM 294 OD1 ASN A 665 5.841 7.396 2.021 1.00 0.00 O ATOM 295 ND2 ASN A 665 6.544 6.397 3.904 1.00 0.00 N ATOM 0 H ASN A 665 6.712 2.740 1.365 1.00 0.00 H new ATOM 0 HA ASN A 665 5.879 5.181 -0.050 1.00 0.00 H new ATOM 0 HB2 ASN A 665 4.655 4.912 1.949 1.00 0.00 H new ATOM 0 HB3 ASN A 665 6.018 4.237 2.818 1.00 0.00 H new ATOM 0 HD21 ASN A 665 6.779 7.288 4.342 1.00 0.00 H new ATOM 0 HD22 ASN A 665 6.695 5.525 4.411 1.00 0.00 H new ATOM 302 N CYS A 666 8.667 4.968 1.728 1.00 0.00 N ATOM 303 CA CYS A 666 10.015 5.514 1.853 1.00 0.00 C ATOM 304 C CYS A 666 10.796 5.380 0.549 1.00 0.00 C ATOM 305 O CYS A 666 11.213 6.380 -0.034 1.00 0.00 O ATOM 306 CB CYS A 666 10.772 4.822 2.990 1.00 0.00 C ATOM 307 SG CYS A 666 10.222 5.305 4.643 1.00 0.00 S ATOM 0 H CYS A 666 8.432 4.262 2.425 1.00 0.00 H new ATOM 0 HA CYS A 666 9.919 6.575 2.083 1.00 0.00 H new ATOM 0 HB2 CYS A 666 10.661 3.743 2.882 1.00 0.00 H new ATOM 0 HB3 CYS A 666 11.835 5.044 2.893 1.00 0.00 H new ATOM 0 HG CYS A 666 9.193 4.588 4.985 1.00 0.00 H new ATOM 312 N GLY A 667 10.996 4.145 0.094 1.00 0.00 N ATOM 313 CA GLY A 667 11.730 3.925 -1.138 1.00 0.00 C ATOM 314 C GLY A 667 13.148 3.450 -0.888 1.00 0.00 C ATOM 315 O GLY A 667 14.030 3.642 -1.725 1.00 0.00 O ATOM 0 H GLY A 667 10.664 3.298 0.555 1.00 0.00 H new ATOM 0 HA2 GLY A 667 11.204 3.188 -1.744 1.00 0.00 H new ATOM 0 HA3 GLY A 667 11.756 4.851 -1.713 1.00 0.00 H new ATOM 319 N ARG A 668 13.367 2.829 0.268 1.00 0.00 N ATOM 320 CA ARG A 668 14.686 2.327 0.625 1.00 0.00 C ATOM 321 C ARG A 668 14.611 0.873 1.080 1.00 0.00 C ATOM 322 O ARG A 668 15.073 -0.030 0.383 1.00 0.00 O ATOM 323 CB ARG A 668 15.303 3.190 1.728 1.00 0.00 C ATOM 324 CG ARG A 668 16.785 3.467 1.527 1.00 0.00 C ATOM 325 CD ARG A 668 17.010 4.635 0.578 1.00 0.00 C ATOM 326 NE ARG A 668 17.449 5.836 1.283 1.00 0.00 N ATOM 327 CZ ARG A 668 17.695 6.999 0.685 1.00 0.00 C ATOM 328 NH1 ARG A 668 17.545 7.123 -0.629 1.00 0.00 N ATOM 329 NH2 ARG A 668 18.091 8.043 1.401 1.00 0.00 N ATOM 0 H ARG A 668 12.647 2.663 0.971 1.00 0.00 H new ATOM 0 HA ARG A 668 15.318 2.378 -0.261 1.00 0.00 H new ATOM 0 HB2 ARG A 668 14.768 4.138 1.778 1.00 0.00 H new ATOM 0 HB3 ARG A 668 15.162 2.694 2.688 1.00 0.00 H new ATOM 0 HG2 ARG A 668 17.250 3.684 2.489 1.00 0.00 H new ATOM 0 HG3 ARG A 668 17.272 2.576 1.131 1.00 0.00 H new ATOM 0 HD2 ARG A 668 17.756 4.358 -0.167 1.00 0.00 H new ATOM 0 HD3 ARG A 668 16.086 4.848 0.040 1.00 0.00 H new ATOM 0 HE ARG A 668 17.575 5.780 2.294 1.00 0.00 H new ATOM 0 HH11 ARG A 668 17.240 6.324 -1.185 1.00 0.00 H new ATOM 0 HH12 ARG A 668 17.735 8.017 -1.082 1.00 0.00 H new ATOM 0 HH21 ARG A 668 18.207 7.955 2.411 1.00 0.00 H new ATOM 0 HH22 ARG A 668 18.279 8.934 0.942 1.00 0.00 H new ATOM 343 N LYS A 669 14.026 0.652 2.254 1.00 0.00 N ATOM 344 CA LYS A 669 13.895 -0.696 2.796 1.00 0.00 C ATOM 345 C LYS A 669 12.661 -0.820 3.685 1.00 0.00 C ATOM 346 O LYS A 669 12.240 0.143 4.325 1.00 0.00 O ATOM 347 CB LYS A 669 15.146 -1.066 3.594 1.00 0.00 C ATOM 348 CG LYS A 669 16.311 -1.500 2.722 1.00 0.00 C ATOM 349 CD LYS A 669 16.035 -2.836 2.050 1.00 0.00 C ATOM 350 CE LYS A 669 16.521 -2.846 0.610 1.00 0.00 C ATOM 351 NZ LYS A 669 18.004 -2.741 0.522 1.00 0.00 N ATOM 0 H LYS A 669 13.637 1.386 2.846 1.00 0.00 H new ATOM 0 HA LYS A 669 13.782 -1.383 1.958 1.00 0.00 H new ATOM 0 HB2 LYS A 669 15.451 -0.209 4.195 1.00 0.00 H new ATOM 0 HB3 LYS A 669 14.901 -1.871 4.287 1.00 0.00 H new ATOM 0 HG2 LYS A 669 16.501 -0.742 1.962 1.00 0.00 H new ATOM 0 HG3 LYS A 669 17.213 -1.576 3.329 1.00 0.00 H new ATOM 0 HD2 LYS A 669 16.527 -3.633 2.607 1.00 0.00 H new ATOM 0 HD3 LYS A 669 14.965 -3.043 2.076 1.00 0.00 H new ATOM 0 HE2 LYS A 669 16.193 -3.764 0.123 1.00 0.00 H new ATOM 0 HE3 LYS A 669 16.066 -2.017 0.068 1.00 0.00 H new ATOM 0 HZ1 LYS A 669 18.295 -2.768 -0.476 1.00 0.00 H new ATOM 0 HZ2 LYS A 669 18.315 -1.845 0.949 1.00 0.00 H new ATOM 0 HZ3 LYS A 669 18.439 -3.536 1.032 1.00 0.00 H new ATOM 365 N ALA A 670 12.092 -2.022 3.719 1.00 0.00 N ATOM 366 CA ALA A 670 10.910 -2.291 4.532 1.00 0.00 C ATOM 367 C ALA A 670 10.987 -3.680 5.162 1.00 0.00 C ATOM 368 O ALA A 670 11.489 -4.621 4.549 1.00 0.00 O ATOM 369 CB ALA A 670 9.648 -2.156 3.692 1.00 0.00 C ATOM 0 H ALA A 670 12.431 -2.827 3.192 1.00 0.00 H new ATOM 0 HA ALA A 670 10.874 -1.556 5.336 1.00 0.00 H new ATOM 0 HB1 ALA A 670 8.775 -2.360 4.312 1.00 0.00 H new ATOM 0 HB2 ALA A 670 9.582 -1.143 3.294 1.00 0.00 H new ATOM 0 HB3 ALA A 670 9.682 -2.868 2.868 1.00 0.00 H new ATOM 375 N SER A 671 10.496 -3.798 6.393 1.00 0.00 N ATOM 376 CA SER A 671 10.521 -5.071 7.107 1.00 0.00 C ATOM 377 C SER A 671 9.115 -5.533 7.492 1.00 0.00 C ATOM 378 O SER A 671 8.942 -6.628 8.028 1.00 0.00 O ATOM 379 CB SER A 671 11.388 -4.954 8.362 1.00 0.00 C ATOM 380 OG SER A 671 12.137 -6.138 8.577 1.00 0.00 O ATOM 0 H SER A 671 10.077 -3.029 6.916 1.00 0.00 H new ATOM 0 HA SER A 671 10.947 -5.816 6.435 1.00 0.00 H new ATOM 0 HB2 SER A 671 12.064 -4.105 8.263 1.00 0.00 H new ATOM 0 HB3 SER A 671 10.755 -4.758 9.228 1.00 0.00 H new ATOM 0 HG SER A 671 12.684 -6.037 9.384 1.00 0.00 H new ATOM 386 N GLU A 672 8.112 -4.703 7.217 1.00 0.00 N ATOM 387 CA GLU A 672 6.730 -5.050 7.541 1.00 0.00 C ATOM 388 C GLU A 672 5.939 -5.325 6.269 1.00 0.00 C ATOM 389 O GLU A 672 6.311 -4.879 5.185 1.00 0.00 O ATOM 390 CB GLU A 672 6.055 -3.932 8.345 1.00 0.00 C ATOM 391 CG GLU A 672 6.980 -3.221 9.326 1.00 0.00 C ATOM 392 CD GLU A 672 6.732 -3.635 10.763 1.00 0.00 C ATOM 393 OE1 GLU A 672 6.729 -4.853 11.038 1.00 0.00 O ATOM 394 OE2 GLU A 672 6.542 -2.740 11.614 1.00 0.00 O ATOM 0 H GLU A 672 8.228 -3.792 6.774 1.00 0.00 H new ATOM 0 HA GLU A 672 6.746 -5.952 8.153 1.00 0.00 H new ATOM 0 HB2 GLU A 672 5.646 -3.197 7.651 1.00 0.00 H new ATOM 0 HB3 GLU A 672 5.214 -4.353 8.896 1.00 0.00 H new ATOM 0 HG2 GLU A 672 8.016 -3.435 9.063 1.00 0.00 H new ATOM 0 HG3 GLU A 672 6.844 -2.144 9.233 1.00 0.00 H new ATOM 401 N THR A 673 4.855 -6.081 6.408 1.00 0.00 N ATOM 402 CA THR A 673 4.021 -6.438 5.267 1.00 0.00 C ATOM 403 C THR A 673 2.538 -6.236 5.573 1.00 0.00 C ATOM 404 O THR A 673 2.069 -6.546 6.666 1.00 0.00 O ATOM 405 CB THR A 673 4.286 -7.891 4.860 1.00 0.00 C ATOM 406 OG1 THR A 673 5.621 -8.047 4.413 1.00 0.00 O ATOM 407 CG2 THR A 673 3.376 -8.386 3.755 1.00 0.00 C ATOM 0 H THR A 673 4.534 -6.458 7.300 1.00 0.00 H new ATOM 0 HA THR A 673 4.281 -5.779 4.439 1.00 0.00 H new ATOM 0 HB THR A 673 4.092 -8.479 5.757 1.00 0.00 H new ATOM 0 HG1 THR A 673 5.822 -9.001 4.311 1.00 0.00 H new ATOM 0 HG21 THR A 673 3.621 -9.422 3.519 1.00 0.00 H new ATOM 0 HG22 THR A 673 2.338 -8.324 4.083 1.00 0.00 H new ATOM 0 HG23 THR A 673 3.513 -7.769 2.867 1.00 0.00 H new ATOM 415 N CYS A 674 1.805 -5.717 4.596 1.00 0.00 N ATOM 416 CA CYS A 674 0.375 -5.485 4.758 1.00 0.00 C ATOM 417 C CYS A 674 -0.370 -6.815 4.847 1.00 0.00 C ATOM 418 O CYS A 674 -0.509 -7.527 3.853 1.00 0.00 O ATOM 419 CB CYS A 674 -0.156 -4.657 3.586 1.00 0.00 C ATOM 420 SG CYS A 674 -1.938 -4.359 3.627 1.00 0.00 S ATOM 0 H CYS A 674 2.176 -5.449 3.684 1.00 0.00 H new ATOM 0 HA CYS A 674 0.210 -4.933 5.683 1.00 0.00 H new ATOM 0 HB2 CYS A 674 0.360 -3.697 3.572 1.00 0.00 H new ATOM 0 HB3 CYS A 674 0.093 -5.166 2.655 1.00 0.00 H new ATOM 0 HG CYS A 674 -2.183 -3.139 3.251 1.00 0.00 H new ATOM 425 N SER A 675 -0.833 -7.149 6.048 1.00 0.00 N ATOM 426 CA SER A 675 -1.550 -8.401 6.277 1.00 0.00 C ATOM 427 C SER A 675 -2.915 -8.420 5.588 1.00 0.00 C ATOM 428 O SER A 675 -3.574 -9.458 5.535 1.00 0.00 O ATOM 429 CB SER A 675 -1.724 -8.641 7.777 1.00 0.00 C ATOM 430 OG SER A 675 -2.623 -7.703 8.343 1.00 0.00 O ATOM 0 H SER A 675 -0.724 -6.569 6.880 1.00 0.00 H new ATOM 0 HA SER A 675 -0.950 -9.201 5.842 1.00 0.00 H new ATOM 0 HB2 SER A 675 -2.094 -9.652 7.946 1.00 0.00 H new ATOM 0 HB3 SER A 675 -0.757 -8.568 8.275 1.00 0.00 H new ATOM 0 HG SER A 675 -2.291 -6.795 8.184 1.00 0.00 H new ATOM 436 N GLY A 676 -3.340 -7.273 5.062 1.00 0.00 N ATOM 437 CA GLY A 676 -4.626 -7.203 4.390 1.00 0.00 C ATOM 438 C GLY A 676 -4.572 -7.756 2.980 1.00 0.00 C ATOM 439 O GLY A 676 -5.448 -8.518 2.571 1.00 0.00 O ATOM 0 H GLY A 676 -2.820 -6.396 5.089 1.00 0.00 H new ATOM 0 HA2 GLY A 676 -5.365 -7.759 4.967 1.00 0.00 H new ATOM 0 HA3 GLY A 676 -4.960 -6.166 4.358 1.00 0.00 H new ATOM 443 N CYS A 677 -3.539 -7.377 2.236 1.00 0.00 N ATOM 444 CA CYS A 677 -3.372 -7.845 0.865 1.00 0.00 C ATOM 445 C CYS A 677 -2.163 -8.774 0.745 1.00 0.00 C ATOM 446 O CYS A 677 -2.004 -9.473 -0.256 1.00 0.00 O ATOM 447 CB CYS A 677 -3.211 -6.660 -0.085 1.00 0.00 C ATOM 448 SG CYS A 677 -1.889 -5.522 0.384 1.00 0.00 S ATOM 0 H CYS A 677 -2.805 -6.747 2.559 1.00 0.00 H new ATOM 0 HA CYS A 677 -4.266 -8.405 0.591 1.00 0.00 H new ATOM 0 HB2 CYS A 677 -3.015 -7.036 -1.089 1.00 0.00 H new ATOM 0 HB3 CYS A 677 -4.152 -6.111 -0.128 1.00 0.00 H new ATOM 0 HG CYS A 677 -1.964 -5.270 1.657 1.00 0.00 H new ATOM 453 N ASN A 678 -1.312 -8.774 1.772 1.00 0.00 N ATOM 454 CA ASN A 678 -0.118 -9.612 1.779 1.00 0.00 C ATOM 455 C ASN A 678 0.807 -9.255 0.618 1.00 0.00 C ATOM 456 O ASN A 678 1.616 -10.074 0.184 1.00 0.00 O ATOM 457 CB ASN A 678 -0.506 -11.089 1.702 1.00 0.00 C ATOM 458 CG ASN A 678 -0.648 -11.724 3.071 1.00 0.00 C ATOM 459 OD1 ASN A 678 -1.606 -11.454 3.796 1.00 0.00 O ATOM 460 ND2 ASN A 678 0.308 -12.571 3.433 1.00 0.00 N ATOM 0 H ASN A 678 -1.430 -8.202 2.608 1.00 0.00 H new ATOM 0 HA ASN A 678 0.416 -9.432 2.712 1.00 0.00 H new ATOM 0 HB2 ASN A 678 -1.447 -11.186 1.161 1.00 0.00 H new ATOM 0 HB3 ASN A 678 0.248 -11.630 1.130 1.00 0.00 H new ATOM 0 HD21 ASN A 678 0.267 -13.028 4.344 1.00 0.00 H new ATOM 0 HD22 ASN A 678 1.084 -12.765 2.800 1.00 0.00 H new ATOM 467 N THR A 679 0.670 -8.034 0.108 1.00 0.00 N ATOM 468 CA THR A 679 1.485 -7.584 -1.017 1.00 0.00 C ATOM 469 C THR A 679 2.286 -6.329 -0.677 1.00 0.00 C ATOM 470 O THR A 679 3.421 -6.162 -1.125 1.00 0.00 O ATOM 471 CB THR A 679 0.592 -7.312 -2.228 1.00 0.00 C ATOM 472 OG1 THR A 679 -0.076 -8.493 -2.633 1.00 0.00 O ATOM 473 CG2 THR A 679 1.344 -6.776 -3.428 1.00 0.00 C ATOM 0 H THR A 679 0.006 -7.341 0.454 1.00 0.00 H new ATOM 0 HA THR A 679 2.195 -8.378 -1.248 1.00 0.00 H new ATOM 0 HB THR A 679 -0.113 -6.550 -1.896 1.00 0.00 H new ATOM 0 HG1 THR A 679 -0.665 -8.799 -1.912 1.00 0.00 H new ATOM 0 HG21 THR A 679 0.647 -6.607 -4.248 1.00 0.00 H new ATOM 0 HG22 THR A 679 1.828 -5.836 -3.164 1.00 0.00 H new ATOM 0 HG23 THR A 679 2.099 -7.499 -3.737 1.00 0.00 H new ATOM 481 N ALA A 680 1.678 -5.445 0.104 1.00 0.00 N ATOM 482 CA ALA A 680 2.322 -4.195 0.494 1.00 0.00 C ATOM 483 C ALA A 680 3.408 -4.413 1.541 1.00 0.00 C ATOM 484 O ALA A 680 3.365 -5.373 2.310 1.00 0.00 O ATOM 485 CB ALA A 680 1.284 -3.213 1.013 1.00 0.00 C ATOM 0 H ALA A 680 0.738 -5.570 0.481 1.00 0.00 H new ATOM 0 HA ALA A 680 2.802 -3.783 -0.393 1.00 0.00 H new ATOM 0 HB1 ALA A 680 1.775 -2.283 1.301 1.00 0.00 H new ATOM 0 HB2 ALA A 680 0.552 -3.010 0.231 1.00 0.00 H new ATOM 0 HB3 ALA A 680 0.779 -3.641 1.879 1.00 0.00 H new ATOM 491 N ARG A 681 4.375 -3.501 1.565 1.00 0.00 N ATOM 492 CA ARG A 681 5.475 -3.568 2.517 1.00 0.00 C ATOM 493 C ARG A 681 5.785 -2.180 3.070 1.00 0.00 C ATOM 494 O ARG A 681 5.733 -1.189 2.342 1.00 0.00 O ATOM 495 CB ARG A 681 6.720 -4.151 1.845 1.00 0.00 C ATOM 496 CG ARG A 681 6.571 -5.612 1.454 1.00 0.00 C ATOM 497 CD ARG A 681 7.173 -6.533 2.503 1.00 0.00 C ATOM 498 NE ARG A 681 8.586 -6.803 2.248 1.00 0.00 N ATOM 499 CZ ARG A 681 9.251 -7.831 2.771 1.00 0.00 C ATOM 500 NH1 ARG A 681 8.634 -8.687 3.577 1.00 0.00 N ATOM 501 NH2 ARG A 681 10.534 -8.004 2.489 1.00 0.00 N ATOM 0 H ARG A 681 4.417 -2.703 0.931 1.00 0.00 H new ATOM 0 HA ARG A 681 5.180 -4.217 3.342 1.00 0.00 H new ATOM 0 HB2 ARG A 681 6.949 -3.566 0.954 1.00 0.00 H new ATOM 0 HB3 ARG A 681 7.569 -4.049 2.521 1.00 0.00 H new ATOM 0 HG2 ARG A 681 5.515 -5.849 1.323 1.00 0.00 H new ATOM 0 HG3 ARG A 681 7.058 -5.784 0.494 1.00 0.00 H new ATOM 0 HD2 ARG A 681 7.062 -6.081 3.489 1.00 0.00 H new ATOM 0 HD3 ARG A 681 6.621 -7.473 2.520 1.00 0.00 H new ATOM 0 HE ARG A 681 9.093 -6.166 1.633 1.00 0.00 H new ATOM 0 HH11 ARG A 681 7.647 -8.558 3.798 1.00 0.00 H new ATOM 0 HH12 ARG A 681 9.148 -9.473 3.975 1.00 0.00 H new ATOM 0 HH21 ARG A 681 11.013 -7.349 1.871 1.00 0.00 H new ATOM 0 HH22 ARG A 681 11.043 -8.792 2.890 1.00 0.00 H new ATOM 515 N TYR A 682 6.108 -2.113 4.357 1.00 0.00 N ATOM 516 CA TYR A 682 6.426 -0.841 4.999 1.00 0.00 C ATOM 517 C TYR A 682 7.373 -1.052 6.174 1.00 0.00 C ATOM 518 O TYR A 682 7.343 -2.093 6.827 1.00 0.00 O ATOM 519 CB TYR A 682 5.145 -0.151 5.473 1.00 0.00 C ATOM 520 CG TYR A 682 4.249 0.303 4.343 1.00 0.00 C ATOM 521 CD1 TYR A 682 4.525 1.467 3.638 1.00 0.00 C ATOM 522 CD2 TYR A 682 3.129 -0.435 3.980 1.00 0.00 C ATOM 523 CE1 TYR A 682 3.709 1.886 2.604 1.00 0.00 C ATOM 524 CE2 TYR A 682 2.309 -0.024 2.947 1.00 0.00 C ATOM 525 CZ TYR A 682 2.602 1.137 2.262 1.00 0.00 C ATOM 526 OH TYR A 682 1.789 1.550 1.232 1.00 0.00 O ATOM 0 H TYR A 682 6.157 -2.922 4.976 1.00 0.00 H new ATOM 0 HA TYR A 682 6.921 -0.203 4.267 1.00 0.00 H new ATOM 0 HB2 TYR A 682 4.589 -0.836 6.114 1.00 0.00 H new ATOM 0 HB3 TYR A 682 5.411 0.712 6.084 1.00 0.00 H new ATOM 0 HD1 TYR A 682 5.392 2.055 3.902 1.00 0.00 H new ATOM 0 HD2 TYR A 682 2.896 -1.344 4.514 1.00 0.00 H new ATOM 0 HE1 TYR A 682 3.937 2.795 2.067 1.00 0.00 H new ATOM 0 HE2 TYR A 682 1.442 -0.609 2.677 1.00 0.00 H new ATOM 0 HH TYR A 682 1.055 0.911 1.118 1.00 0.00 H new ATOM 536 N CYS A 683 8.218 -0.063 6.438 1.00 0.00 N ATOM 537 CA CYS A 683 9.171 -0.156 7.536 1.00 0.00 C ATOM 538 C CYS A 683 8.602 0.450 8.819 1.00 0.00 C ATOM 539 O CYS A 683 9.096 0.169 9.911 1.00 0.00 O ATOM 540 CB CYS A 683 10.492 0.527 7.162 1.00 0.00 C ATOM 541 SG CYS A 683 10.395 2.326 7.030 1.00 0.00 S ATOM 0 H CYS A 683 8.263 0.808 5.910 1.00 0.00 H new ATOM 0 HA CYS A 683 9.363 -1.213 7.721 1.00 0.00 H new ATOM 0 HB2 CYS A 683 11.243 0.270 7.909 1.00 0.00 H new ATOM 0 HB3 CYS A 683 10.838 0.124 6.210 1.00 0.00 H new ATOM 0 HG CYS A 683 9.149 2.690 6.968 1.00 0.00 H new ATOM 546 N GLY A 684 7.565 1.279 8.691 1.00 0.00 N ATOM 547 CA GLY A 684 6.970 1.892 9.864 1.00 0.00 C ATOM 548 C GLY A 684 5.494 2.184 9.687 1.00 0.00 C ATOM 549 O GLY A 684 5.032 2.437 8.575 1.00 0.00 O ATOM 0 H GLY A 684 7.132 1.533 7.803 1.00 0.00 H new ATOM 0 HA2 GLY A 684 7.105 1.233 10.721 1.00 0.00 H new ATOM 0 HA3 GLY A 684 7.495 2.820 10.090 1.00 0.00 H new ATOM 553 N SER A 685 4.751 2.145 10.791 1.00 0.00 N ATOM 554 CA SER A 685 3.314 2.402 10.762 1.00 0.00 C ATOM 555 C SER A 685 2.989 3.665 9.969 1.00 0.00 C ATOM 556 O SER A 685 2.003 3.710 9.234 1.00 0.00 O ATOM 557 CB SER A 685 2.772 2.529 12.188 1.00 0.00 C ATOM 558 OG SER A 685 3.606 3.356 12.980 1.00 0.00 O ATOM 0 H SER A 685 5.122 1.937 11.718 1.00 0.00 H new ATOM 0 HA SER A 685 2.835 1.558 10.266 1.00 0.00 H new ATOM 0 HB2 SER A 685 1.764 2.943 12.161 1.00 0.00 H new ATOM 0 HB3 SER A 685 2.699 1.541 12.642 1.00 0.00 H new ATOM 0 HG SER A 685 3.237 3.422 13.885 1.00 0.00 H new ATOM 564 N PHE A 686 3.820 4.691 10.121 1.00 0.00 N ATOM 565 CA PHE A 686 3.609 5.949 9.413 1.00 0.00 C ATOM 566 C PHE A 686 3.782 5.759 7.909 1.00 0.00 C ATOM 567 O PHE A 686 3.106 6.409 7.111 1.00 0.00 O ATOM 568 CB PHE A 686 4.563 7.032 9.927 1.00 0.00 C ATOM 569 CG PHE A 686 6.018 6.660 9.848 1.00 0.00 C ATOM 570 CD1 PHE A 686 6.615 5.924 10.860 1.00 0.00 C ATOM 571 CD2 PHE A 686 6.789 7.052 8.766 1.00 0.00 C ATOM 572 CE1 PHE A 686 7.954 5.587 10.793 1.00 0.00 C ATOM 573 CE2 PHE A 686 8.127 6.718 8.694 1.00 0.00 C ATOM 574 CZ PHE A 686 8.711 5.984 9.709 1.00 0.00 C ATOM 0 H PHE A 686 4.642 4.677 10.725 1.00 0.00 H new ATOM 0 HA PHE A 686 2.586 6.274 9.604 1.00 0.00 H new ATOM 0 HB2 PHE A 686 4.401 7.945 9.354 1.00 0.00 H new ATOM 0 HB3 PHE A 686 4.313 7.258 10.964 1.00 0.00 H new ATOM 0 HD1 PHE A 686 6.027 5.610 11.710 1.00 0.00 H new ATOM 0 HD2 PHE A 686 6.338 7.626 7.969 1.00 0.00 H new ATOM 0 HE1 PHE A 686 8.407 5.014 11.588 1.00 0.00 H new ATOM 0 HE2 PHE A 686 8.717 7.030 7.845 1.00 0.00 H new ATOM 0 HZ PHE A 686 9.757 5.722 9.654 1.00 0.00 H new ATOM 584 N CYS A 687 4.697 4.875 7.522 1.00 0.00 N ATOM 585 CA CYS A 687 4.959 4.620 6.110 1.00 0.00 C ATOM 586 C CYS A 687 3.738 4.029 5.416 1.00 0.00 C ATOM 587 O CYS A 687 3.412 4.405 4.290 1.00 0.00 O ATOM 588 CB CYS A 687 6.152 3.682 5.958 1.00 0.00 C ATOM 589 SG CYS A 687 7.666 4.304 6.720 1.00 0.00 S ATOM 0 H CYS A 687 5.268 4.325 8.164 1.00 0.00 H new ATOM 0 HA CYS A 687 5.188 5.574 5.634 1.00 0.00 H new ATOM 0 HB2 CYS A 687 5.903 2.717 6.400 1.00 0.00 H new ATOM 0 HB3 CYS A 687 6.334 3.509 4.897 1.00 0.00 H new ATOM 0 HG CYS A 687 7.389 5.345 7.448 1.00 0.00 H new ATOM 594 N GLN A 688 3.068 3.101 6.086 1.00 0.00 N ATOM 595 CA GLN A 688 1.890 2.463 5.518 1.00 0.00 C ATOM 596 C GLN A 688 0.757 3.472 5.334 1.00 0.00 C ATOM 597 O GLN A 688 0.011 3.406 4.358 1.00 0.00 O ATOM 598 CB GLN A 688 1.439 1.284 6.388 1.00 0.00 C ATOM 599 CG GLN A 688 0.797 1.680 7.709 1.00 0.00 C ATOM 600 CD GLN A 688 -0.575 1.062 7.892 1.00 0.00 C ATOM 601 OE1 GLN A 688 -1.492 1.698 8.411 1.00 0.00 O ATOM 602 NE2 GLN A 688 -0.721 -0.188 7.470 1.00 0.00 N ATOM 0 H GLN A 688 3.319 2.775 7.019 1.00 0.00 H new ATOM 0 HA GLN A 688 2.155 2.076 4.534 1.00 0.00 H new ATOM 0 HB2 GLN A 688 0.730 0.682 5.821 1.00 0.00 H new ATOM 0 HB3 GLN A 688 2.302 0.651 6.594 1.00 0.00 H new ATOM 0 HG2 GLN A 688 1.444 1.373 8.531 1.00 0.00 H new ATOM 0 HG3 GLN A 688 0.713 2.766 7.758 1.00 0.00 H new ATOM 0 HE21 GLN A 688 0.066 -0.678 7.045 1.00 0.00 H new ATOM 0 HE22 GLN A 688 -1.620 -0.658 7.570 1.00 0.00 H new ATOM 611 N HIS A 689 0.633 4.406 6.275 1.00 0.00 N ATOM 612 CA HIS A 689 -0.410 5.426 6.215 1.00 0.00 C ATOM 613 C HIS A 689 -0.146 6.436 5.100 1.00 0.00 C ATOM 614 O HIS A 689 -1.076 6.906 4.444 1.00 0.00 O ATOM 615 CB HIS A 689 -0.513 6.153 7.557 1.00 0.00 C ATOM 616 CG HIS A 689 -1.484 5.517 8.500 1.00 0.00 C ATOM 617 ND1 HIS A 689 -1.843 6.078 9.707 1.00 0.00 N ATOM 618 CD2 HIS A 689 -2.175 4.359 8.404 1.00 0.00 C ATOM 619 CE1 HIS A 689 -2.713 5.290 10.315 1.00 0.00 C ATOM 620 NE2 HIS A 689 -2.931 4.240 9.544 1.00 0.00 N ATOM 0 H HIS A 689 1.243 4.477 7.089 1.00 0.00 H new ATOM 0 HA HIS A 689 -1.352 4.923 5.998 1.00 0.00 H new ATOM 0 HB2 HIS A 689 0.472 6.181 8.024 1.00 0.00 H new ATOM 0 HB3 HIS A 689 -0.812 7.186 7.381 1.00 0.00 H new ATOM 0 HD1 HIS A 689 -1.492 6.963 10.074 1.00 0.00 H new ATOM 0 HD2 HIS A 689 -2.139 3.658 7.583 1.00 0.00 H new ATOM 0 HE1 HIS A 689 -3.168 5.473 11.277 1.00 0.00 H new ATOM 629 N LYS A 690 1.123 6.773 4.899 1.00 0.00 N ATOM 630 CA LYS A 690 1.503 7.738 3.871 1.00 0.00 C ATOM 631 C LYS A 690 1.020 7.301 2.492 1.00 0.00 C ATOM 632 O LYS A 690 0.357 8.058 1.782 1.00 0.00 O ATOM 633 CB LYS A 690 3.025 7.911 3.854 1.00 0.00 C ATOM 634 CG LYS A 690 3.488 9.270 3.350 1.00 0.00 C ATOM 635 CD LYS A 690 2.876 9.611 1.999 1.00 0.00 C ATOM 636 CE LYS A 690 3.229 8.577 0.938 1.00 0.00 C ATOM 637 NZ LYS A 690 4.052 9.164 -0.156 1.00 0.00 N ATOM 0 H LYS A 690 1.905 6.394 5.432 1.00 0.00 H new ATOM 0 HA LYS A 690 1.028 8.689 4.112 1.00 0.00 H new ATOM 0 HB2 LYS A 690 3.409 7.759 4.863 1.00 0.00 H new ATOM 0 HB3 LYS A 690 3.462 7.134 3.226 1.00 0.00 H new ATOM 0 HG2 LYS A 690 3.218 10.038 4.075 1.00 0.00 H new ATOM 0 HG3 LYS A 690 4.575 9.276 3.269 1.00 0.00 H new ATOM 0 HD2 LYS A 690 1.792 9.675 2.097 1.00 0.00 H new ATOM 0 HD3 LYS A 690 3.226 10.593 1.680 1.00 0.00 H new ATOM 0 HE2 LYS A 690 3.773 7.754 1.400 1.00 0.00 H new ATOM 0 HE3 LYS A 690 2.314 8.159 0.520 1.00 0.00 H new ATOM 0 HZ1 LYS A 690 4.271 8.429 -0.858 1.00 0.00 H new ATOM 0 HZ2 LYS A 690 3.523 9.933 -0.614 1.00 0.00 H new ATOM 0 HZ3 LYS A 690 4.937 9.540 0.239 1.00 0.00 H new ATOM 651 N ASP A 691 1.354 6.071 2.124 1.00 0.00 N ATOM 652 CA ASP A 691 0.952 5.527 0.831 1.00 0.00 C ATOM 653 C ASP A 691 -0.452 4.926 0.897 1.00 0.00 C ATOM 654 O ASP A 691 -1.033 4.580 -0.131 1.00 0.00 O ATOM 655 CB ASP A 691 1.951 4.465 0.368 1.00 0.00 C ATOM 656 CG ASP A 691 3.079 5.052 -0.457 1.00 0.00 C ATOM 657 OD1 ASP A 691 3.714 6.021 0.010 1.00 0.00 O ATOM 658 OD2 ASP A 691 3.327 4.545 -1.570 1.00 0.00 O ATOM 0 H ASP A 691 1.901 5.431 2.700 1.00 0.00 H new ATOM 0 HA ASP A 691 0.940 6.347 0.112 1.00 0.00 H new ATOM 0 HB2 ASP A 691 2.367 3.958 1.238 1.00 0.00 H new ATOM 0 HB3 ASP A 691 1.429 3.711 -0.221 1.00 0.00 H new ATOM 663 N TRP A 692 -0.988 4.792 2.109 1.00 0.00 N ATOM 664 CA TRP A 692 -2.317 4.219 2.308 1.00 0.00 C ATOM 665 C TRP A 692 -3.336 4.773 1.315 1.00 0.00 C ATOM 666 O TRP A 692 -4.122 4.018 0.744 1.00 0.00 O ATOM 667 CB TRP A 692 -2.799 4.470 3.739 1.00 0.00 C ATOM 668 CG TRP A 692 -4.145 3.876 4.031 1.00 0.00 C ATOM 669 CD1 TRP A 692 -5.173 4.470 4.706 1.00 0.00 C ATOM 670 CD2 TRP A 692 -4.609 2.574 3.655 1.00 0.00 C ATOM 671 NE1 TRP A 692 -6.247 3.615 4.774 1.00 0.00 N ATOM 672 CE2 TRP A 692 -5.926 2.446 4.135 1.00 0.00 C ATOM 673 CE3 TRP A 692 -4.041 1.502 2.959 1.00 0.00 C ATOM 674 CZ2 TRP A 692 -6.681 1.293 3.941 1.00 0.00 C ATOM 675 CZ3 TRP A 692 -4.792 0.358 2.768 1.00 0.00 C ATOM 676 CH2 TRP A 692 -6.100 0.262 3.256 1.00 0.00 C ATOM 0 H TRP A 692 -0.520 5.074 2.970 1.00 0.00 H new ATOM 0 HA TRP A 692 -2.232 3.146 2.135 1.00 0.00 H new ATOM 0 HB2 TRP A 692 -2.070 4.058 4.437 1.00 0.00 H new ATOM 0 HB3 TRP A 692 -2.839 5.545 3.917 1.00 0.00 H new ATOM 0 HD1 TRP A 692 -5.146 5.465 5.125 1.00 0.00 H new ATOM 0 HE1 TRP A 692 -7.138 3.818 5.227 1.00 0.00 H new ATOM 0 HE3 TRP A 692 -3.033 1.567 2.577 1.00 0.00 H new ATOM 0 HZ2 TRP A 692 -7.690 1.215 4.318 1.00 0.00 H new ATOM 0 HZ3 TRP A 692 -4.362 -0.476 2.233 1.00 0.00 H new ATOM 0 HH2 TRP A 692 -6.662 -0.645 3.088 1.00 0.00 H new ATOM 687 N GLU A 693 -3.332 6.089 1.115 1.00 0.00 N ATOM 688 CA GLU A 693 -4.274 6.724 0.199 1.00 0.00 C ATOM 689 C GLU A 693 -4.234 6.069 -1.180 1.00 0.00 C ATOM 690 O GLU A 693 -5.272 5.855 -1.804 1.00 0.00 O ATOM 691 CB GLU A 693 -3.980 8.230 0.091 1.00 0.00 C ATOM 692 CG GLU A 693 -3.343 8.655 -1.224 1.00 0.00 C ATOM 693 CD GLU A 693 -3.035 10.139 -1.270 1.00 0.00 C ATOM 694 OE1 GLU A 693 -2.477 10.660 -0.282 1.00 0.00 O ATOM 695 OE2 GLU A 693 -3.353 10.780 -2.294 1.00 0.00 O ATOM 0 H GLU A 693 -2.689 6.734 1.574 1.00 0.00 H new ATOM 0 HA GLU A 693 -5.278 6.590 0.601 1.00 0.00 H new ATOM 0 HB2 GLU A 693 -4.912 8.780 0.223 1.00 0.00 H new ATOM 0 HB3 GLU A 693 -3.321 8.518 0.910 1.00 0.00 H new ATOM 0 HG2 GLU A 693 -2.422 8.092 -1.376 1.00 0.00 H new ATOM 0 HG3 GLU A 693 -4.012 8.401 -2.046 1.00 0.00 H new ATOM 702 N LYS A 694 -3.033 5.752 -1.649 1.00 0.00 N ATOM 703 CA LYS A 694 -2.867 5.120 -2.950 1.00 0.00 C ATOM 704 C LYS A 694 -2.970 3.600 -2.846 1.00 0.00 C ATOM 705 O LYS A 694 -3.656 2.956 -3.639 1.00 0.00 O ATOM 706 CB LYS A 694 -1.517 5.507 -3.558 1.00 0.00 C ATOM 707 CG LYS A 694 -1.422 6.975 -3.942 1.00 0.00 C ATOM 708 CD LYS A 694 0.021 7.454 -3.955 1.00 0.00 C ATOM 709 CE LYS A 694 0.595 7.533 -2.549 1.00 0.00 C ATOM 710 NZ LYS A 694 1.954 8.141 -2.537 1.00 0.00 N ATOM 0 H LYS A 694 -2.161 5.922 -1.148 1.00 0.00 H new ATOM 0 HA LYS A 694 -3.670 5.473 -3.597 1.00 0.00 H new ATOM 0 HB2 LYS A 694 -0.726 5.275 -2.845 1.00 0.00 H new ATOM 0 HB3 LYS A 694 -1.338 4.896 -4.443 1.00 0.00 H new ATOM 0 HG2 LYS A 694 -1.865 7.124 -4.927 1.00 0.00 H new ATOM 0 HG3 LYS A 694 -1.999 7.575 -3.238 1.00 0.00 H new ATOM 0 HD2 LYS A 694 0.625 6.776 -4.558 1.00 0.00 H new ATOM 0 HD3 LYS A 694 0.076 8.435 -4.427 1.00 0.00 H new ATOM 0 HE2 LYS A 694 -0.071 8.121 -1.918 1.00 0.00 H new ATOM 0 HE3 LYS A 694 0.641 6.532 -2.119 1.00 0.00 H new ATOM 0 HZ1 LYS A 694 2.450 7.865 -1.666 1.00 0.00 H new ATOM 0 HZ2 LYS A 694 2.491 7.806 -3.362 1.00 0.00 H new ATOM 0 HZ3 LYS A 694 1.871 9.177 -2.575 1.00 0.00 H new ATOM 724 N HIS A 695 -2.255 3.031 -1.880 1.00 0.00 N ATOM 725 CA HIS A 695 -2.234 1.585 -1.688 1.00 0.00 C ATOM 726 C HIS A 695 -3.619 1.002 -1.417 1.00 0.00 C ATOM 727 O HIS A 695 -3.946 -0.076 -1.911 1.00 0.00 O ATOM 728 CB HIS A 695 -1.291 1.217 -0.544 1.00 0.00 C ATOM 729 CG HIS A 695 -1.271 -0.249 -0.253 1.00 0.00 C ATOM 730 ND1 HIS A 695 -1.006 -1.210 -1.202 1.00 0.00 N ATOM 731 CD2 HIS A 695 -1.515 -0.917 0.901 1.00 0.00 C ATOM 732 CE1 HIS A 695 -1.098 -2.407 -0.610 1.00 0.00 C ATOM 733 NE2 HIS A 695 -1.405 -2.283 0.668 1.00 0.00 N ATOM 0 H HIS A 695 -1.681 3.551 -1.216 1.00 0.00 H new ATOM 0 HA HIS A 695 -1.877 1.152 -2.622 1.00 0.00 H new ATOM 0 HB2 HIS A 695 -0.282 1.547 -0.792 1.00 0.00 H new ATOM 0 HB3 HIS A 695 -1.591 1.756 0.355 1.00 0.00 H new ATOM 0 HD2 HIS A 695 -1.756 -0.461 1.850 1.00 0.00 H new ATOM 0 HE1 HIS A 695 -0.942 -3.350 -1.112 1.00 0.00 H new ATOM 0 HE2 HIS A 695 -1.535 -3.035 1.345 1.00 0.00 H new ATOM 741 N HIS A 696 -4.426 1.686 -0.615 1.00 0.00 N ATOM 742 CA HIS A 696 -5.757 1.196 -0.270 1.00 0.00 C ATOM 743 C HIS A 696 -6.595 0.880 -1.504 1.00 0.00 C ATOM 744 O HIS A 696 -7.444 -0.008 -1.459 1.00 0.00 O ATOM 745 CB HIS A 696 -6.493 2.152 0.678 1.00 0.00 C ATOM 746 CG HIS A 696 -6.966 3.430 0.063 1.00 0.00 C ATOM 747 ND1 HIS A 696 -7.830 3.493 -1.009 1.00 0.00 N ATOM 748 CD2 HIS A 696 -6.717 4.711 0.417 1.00 0.00 C ATOM 749 CE1 HIS A 696 -8.089 4.760 -1.286 1.00 0.00 C ATOM 750 NE2 HIS A 696 -7.427 5.516 -0.435 1.00 0.00 N ATOM 0 H HIS A 696 -4.183 2.581 -0.191 1.00 0.00 H new ATOM 0 HA HIS A 696 -5.610 0.257 0.264 1.00 0.00 H new ATOM 0 HB2 HIS A 696 -7.354 1.630 1.096 1.00 0.00 H new ATOM 0 HB3 HIS A 696 -5.831 2.392 1.510 1.00 0.00 H new ATOM 0 HD2 HIS A 696 -6.077 5.039 1.222 1.00 0.00 H new ATOM 0 HE1 HIS A 696 -8.734 5.115 -2.076 1.00 0.00 H new ATOM 0 HE2 HIS A 696 -7.440 6.536 -0.413 1.00 0.00 H new ATOM 759 N HIS A 697 -6.353 1.575 -2.615 1.00 0.00 N ATOM 760 CA HIS A 697 -7.099 1.300 -3.839 1.00 0.00 C ATOM 761 C HIS A 697 -6.883 -0.147 -4.282 1.00 0.00 C ATOM 762 O HIS A 697 -7.753 -0.747 -4.913 1.00 0.00 O ATOM 763 CB HIS A 697 -6.658 2.230 -4.976 1.00 0.00 C ATOM 764 CG HIS A 697 -6.655 3.687 -4.634 1.00 0.00 C ATOM 765 ND1 HIS A 697 -7.777 4.370 -4.214 1.00 0.00 N ATOM 766 CD2 HIS A 697 -5.658 4.602 -4.684 1.00 0.00 C ATOM 767 CE1 HIS A 697 -7.469 5.641 -4.021 1.00 0.00 C ATOM 768 NE2 HIS A 697 -6.190 5.807 -4.299 1.00 0.00 N ATOM 0 H HIS A 697 -5.659 2.319 -2.692 1.00 0.00 H new ATOM 0 HA HIS A 697 -8.154 1.470 -3.623 1.00 0.00 H new ATOM 0 HB2 HIS A 697 -5.655 1.944 -5.291 1.00 0.00 H new ATOM 0 HB3 HIS A 697 -7.317 2.074 -5.830 1.00 0.00 H new ATOM 0 HD2 HIS A 697 -4.634 4.418 -4.973 1.00 0.00 H new ATOM 0 HE1 HIS A 697 -8.149 6.413 -3.692 1.00 0.00 H new ATOM 0 HE2 HIS A 697 -5.680 6.688 -4.238 1.00 0.00 H new ATOM 777 N ILE A 698 -5.706 -0.696 -3.974 1.00 0.00 N ATOM 778 CA ILE A 698 -5.372 -2.061 -4.372 1.00 0.00 C ATOM 779 C ILE A 698 -5.393 -3.047 -3.209 1.00 0.00 C ATOM 780 O ILE A 698 -5.179 -4.243 -3.410 1.00 0.00 O ATOM 781 CB ILE A 698 -3.981 -2.128 -5.028 1.00 0.00 C ATOM 782 CG1 ILE A 698 -2.898 -1.696 -4.041 1.00 0.00 C ATOM 783 CG2 ILE A 698 -3.941 -1.266 -6.275 1.00 0.00 C ATOM 784 CD1 ILE A 698 -1.627 -2.504 -4.162 1.00 0.00 C ATOM 0 H ILE A 698 -4.972 -0.217 -3.452 1.00 0.00 H new ATOM 0 HA ILE A 698 -6.146 -2.347 -5.085 1.00 0.00 H new ATOM 0 HB ILE A 698 -3.787 -3.161 -5.317 1.00 0.00 H new ATOM 0 HG12 ILE A 698 -2.668 -0.643 -4.202 1.00 0.00 H new ATOM 0 HG13 ILE A 698 -3.284 -1.787 -3.026 1.00 0.00 H new ATOM 0 HG21 ILE A 698 -2.951 -1.325 -6.726 1.00 0.00 H new ATOM 0 HG22 ILE A 698 -4.686 -1.621 -6.987 1.00 0.00 H new ATOM 0 HG23 ILE A 698 -4.158 -0.231 -6.009 1.00 0.00 H new ATOM 0 HD11 ILE A 698 -0.898 -2.147 -3.434 1.00 0.00 H new ATOM 0 HD12 ILE A 698 -1.845 -3.555 -3.973 1.00 0.00 H new ATOM 0 HD13 ILE A 698 -1.220 -2.393 -5.167 1.00 0.00 H new ATOM 796 N CYS A 699 -5.632 -2.565 -1.995 1.00 0.00 N ATOM 797 CA CYS A 699 -5.650 -3.443 -0.833 1.00 0.00 C ATOM 798 C CYS A 699 -6.815 -4.416 -0.908 1.00 0.00 C ATOM 799 O CYS A 699 -7.962 -4.055 -0.647 1.00 0.00 O ATOM 800 CB CYS A 699 -5.716 -2.628 0.458 1.00 0.00 C ATOM 801 SG CYS A 699 -4.911 -3.422 1.868 1.00 0.00 S ATOM 0 H CYS A 699 -5.814 -1.582 -1.791 1.00 0.00 H new ATOM 0 HA CYS A 699 -4.724 -4.019 -0.830 1.00 0.00 H new ATOM 0 HB2 CYS A 699 -5.252 -1.657 0.287 1.00 0.00 H new ATOM 0 HB3 CYS A 699 -6.761 -2.443 0.706 1.00 0.00 H new ATOM 0 HG CYS A 699 -3.906 -4.133 1.450 1.00 0.00 H new