USER MOD reduce.3.24.130724 H: found=0, std=0, add=327, rem=0, adj=18 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= 0.843 USER MOD Set 1.2: A 677 CYS SG : rot -50:sc= 1.58 USER MOD Set 1.3: A 695 HIS : no HD1:sc= -7.05! C(o=-4.1!,f=-5.1!) USER MOD Set 1.4: A 699 CYS SG : rot 59:sc= 0.492 USER MOD Set 2.1: A 696 HIS : no HD1:sc= -10.4! C(o=-17!,f=-13!) USER MOD Set 2.2: A 697 HIS : no HD1:sc= -6.32! C(o=-17!,f=-13!) USER MOD Set 3.1: A 665 ASN : amide:sc= -2.82 X(o=-2.8,f=-3.1!) USER MOD Set 3.2: A 690 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 4.1: A 688 GLN : amide:sc= -3.17 K(o=-5.3,f=-4.1!) USER MOD Set 4.2: A 689 HIS : no HE2:sc= -2.13 K(o=-5.3,f=-3.8) USER MOD Set 5.1: A 673 THR OG1 : rot 110:sc= -0.196 USER MOD Set 5.2: B1111 SER OG : rot 40:sc= 0.357 USER MOD Set 6.1: A 663 CYS SG : rot 151:sc= -0.631 USER MOD Set 6.2: A 666 CYS SG : rot 86:sc= 0.667 USER MOD Set 6.3: A 683 CYS SG : rot -18:sc= 1.22 USER MOD Set 6.4: A 687 CYS SG : rot 8:sc= 1.92 USER MOD Single : A 662 SER OG : rot -12:sc= 0.592 USER MOD Single : A 669 LYS NZ :NH3+ 160:sc= -0.887 (180deg=-2.81!) USER MOD Single : A 671 SER OG : rot 180:sc= 0 USER MOD Single : A 675 SER OG : rot -88:sc= 0.963 USER MOD Single : A 678 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 679 THR OG1 : rot 63:sc= 0.129 USER MOD Single : A 682 TYR OH : rot 180:sc= -0.47 USER MOD Single : A 685 SER OG : rot 180:sc= 0 USER MOD Single : A 694 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B1104 ASN : amide:sc= -0.142 K(o=-0.14,f=-0.88) USER MOD Single : B1110 SER OG : rot 180:sc= 0.0354 USER MOD ----------------------------------------------------------------- ATOM 45 N ASN B1104 -8.918 3.397 8.615 1.00 0.00 N ATOM 46 CA ASN B1104 -7.751 2.725 9.174 1.00 0.00 C ATOM 47 C ASN B1104 -7.454 1.431 8.414 1.00 0.00 C ATOM 48 O ASN B1104 -8.342 0.597 8.231 1.00 0.00 O ATOM 49 CB ASN B1104 -7.977 2.418 10.656 1.00 0.00 C ATOM 50 CG ASN B1104 -7.181 3.337 11.563 1.00 0.00 C ATOM 51 OD1 ASN B1104 -6.041 3.690 11.263 1.00 0.00 O ATOM 52 ND2 ASN B1104 -7.781 3.729 12.681 1.00 0.00 N ATOM 0 HA ASN B1104 -6.894 3.391 9.074 1.00 0.00 H new ATOM 0 HB2 ASN B1104 -9.038 2.514 10.887 1.00 0.00 H new ATOM 0 HB3 ASN B1104 -7.699 1.383 10.857 1.00 0.00 H new ATOM 0 HD21 ASN B1104 -7.295 4.347 13.331 1.00 0.00 H new ATOM 0 HD22 ASN B1104 -8.728 3.412 12.890 1.00 0.00 H new ATOM 59 N PRO B1105 -6.199 1.235 7.959 1.00 0.00 N ATOM 60 CA PRO B1105 -5.807 0.035 7.223 1.00 0.00 C ATOM 61 C PRO B1105 -5.606 -1.165 8.147 1.00 0.00 C ATOM 62 O PRO B1105 -5.694 -1.040 9.368 1.00 0.00 O ATOM 63 CB PRO B1105 -4.475 0.420 6.557 1.00 0.00 C ATOM 64 CG PRO B1105 -4.223 1.851 6.917 1.00 0.00 C ATOM 65 CD PRO B1105 -5.068 2.154 8.120 1.00 0.00 C ATOM 0 HA PRO B1105 -6.575 -0.266 6.511 1.00 0.00 H new ATOM 0 HB2 PRO B1105 -3.665 -0.218 6.910 1.00 0.00 H new ATOM 0 HB3 PRO B1105 -4.531 0.295 5.476 1.00 0.00 H new ATOM 0 HG2 PRO B1105 -3.168 2.014 7.136 1.00 0.00 H new ATOM 0 HG3 PRO B1105 -4.482 2.509 6.088 1.00 0.00 H new ATOM 0 HD2 PRO B1105 -4.529 1.973 9.050 1.00 0.00 H new ATOM 0 HD3 PRO B1105 -5.391 3.195 8.136 1.00 0.00 H new ATOM 73 N PRO B1106 -5.329 -2.348 7.572 1.00 0.00 N ATOM 74 CA PRO B1106 -5.112 -3.570 8.351 1.00 0.00 C ATOM 75 C PRO B1106 -3.762 -3.566 9.065 1.00 0.00 C ATOM 76 O PRO B1106 -2.925 -2.697 8.820 1.00 0.00 O ATOM 77 CB PRO B1106 -5.155 -4.672 7.293 1.00 0.00 C ATOM 78 CG PRO B1106 -4.712 -4.005 6.036 1.00 0.00 C ATOM 79 CD PRO B1106 -5.204 -2.586 6.121 1.00 0.00 C ATOM 0 HA PRO B1106 -5.852 -3.691 9.142 1.00 0.00 H new ATOM 0 HB2 PRO B1106 -4.496 -5.500 7.556 1.00 0.00 H new ATOM 0 HB3 PRO B1106 -6.159 -5.084 7.190 1.00 0.00 H new ATOM 0 HG2 PRO B1106 -3.627 -4.036 5.940 1.00 0.00 H new ATOM 0 HG3 PRO B1106 -5.124 -4.509 5.161 1.00 0.00 H new ATOM 0 HD2 PRO B1106 -4.503 -1.890 5.660 1.00 0.00 H new ATOM 0 HD3 PRO B1106 -6.159 -2.462 5.611 1.00 0.00 H new ATOM 87 N PRO B1107 -3.532 -4.540 9.961 1.00 0.00 N ATOM 88 CA PRO B1107 -2.276 -4.641 10.710 1.00 0.00 C ATOM 89 C PRO B1107 -1.105 -5.057 9.826 1.00 0.00 C ATOM 90 O PRO B1107 -1.291 -5.695 8.790 1.00 0.00 O ATOM 91 CB PRO B1107 -2.570 -5.721 11.754 1.00 0.00 C ATOM 92 CG PRO B1107 -3.642 -6.555 11.143 1.00 0.00 C ATOM 93 CD PRO B1107 -4.477 -5.617 10.315 1.00 0.00 C ATOM 0 HA PRO B1107 -1.980 -3.684 11.140 1.00 0.00 H new ATOM 0 HB2 PRO B1107 -1.682 -6.314 11.971 1.00 0.00 H new ATOM 0 HB3 PRO B1107 -2.898 -5.282 12.696 1.00 0.00 H new ATOM 0 HG2 PRO B1107 -3.216 -7.346 10.526 1.00 0.00 H new ATOM 0 HG3 PRO B1107 -4.245 -7.039 11.911 1.00 0.00 H new ATOM 0 HD2 PRO B1107 -4.875 -6.110 9.428 1.00 0.00 H new ATOM 0 HD3 PRO B1107 -5.329 -5.235 10.877 1.00 0.00 H new ATOM 101 N LEU B1108 0.102 -4.691 10.245 1.00 0.00 N ATOM 102 CA LEU B1108 1.307 -5.023 9.492 1.00 0.00 C ATOM 103 C LEU B1108 1.958 -6.291 10.039 1.00 0.00 C ATOM 104 O LEU B1108 1.932 -6.542 11.244 1.00 0.00 O ATOM 105 CB LEU B1108 2.304 -3.864 9.546 1.00 0.00 C ATOM 106 CG LEU B1108 2.098 -2.778 8.487 1.00 0.00 C ATOM 107 CD1 LEU B1108 3.101 -1.650 8.678 1.00 0.00 C ATOM 108 CD2 LEU B1108 2.214 -3.368 7.091 1.00 0.00 C ATOM 0 H LEU B1108 0.272 -4.164 11.102 1.00 0.00 H new ATOM 0 HA LEU B1108 1.019 -5.199 8.455 1.00 0.00 H new ATOM 0 HB2 LEU B1108 2.248 -3.403 10.532 1.00 0.00 H new ATOM 0 HB3 LEU B1108 3.311 -4.267 9.439 1.00 0.00 H new ATOM 0 HG LEU B1108 1.095 -2.367 8.604 1.00 0.00 H new ATOM 0 HD11 LEU B1108 2.940 -0.887 7.916 1.00 0.00 H new ATOM 0 HD12 LEU B1108 2.970 -1.210 9.666 1.00 0.00 H new ATOM 0 HD13 LEU B1108 4.113 -2.044 8.588 1.00 0.00 H new ATOM 0 HD21 LEU B1108 2.065 -2.582 6.350 1.00 0.00 H new ATOM 0 HD22 LEU B1108 3.204 -3.805 6.962 1.00 0.00 H new ATOM 0 HD23 LEU B1108 1.456 -4.140 6.958 1.00 0.00 H new ATOM 120 N ILE B1109 2.545 -7.082 9.146 1.00 0.00 N ATOM 121 CA ILE B1109 3.207 -8.321 9.540 1.00 0.00 C ATOM 122 C ILE B1109 4.705 -8.249 9.263 1.00 0.00 C ATOM 123 O ILE B1109 5.124 -8.019 8.128 1.00 0.00 O ATOM 124 CB ILE B1109 2.615 -9.548 8.811 1.00 0.00 C ATOM 125 CG1 ILE B1109 2.100 -9.163 7.424 1.00 0.00 C ATOM 126 CG2 ILE B1109 1.494 -10.162 9.634 1.00 0.00 C ATOM 127 CD1 ILE B1109 1.795 -10.353 6.541 1.00 0.00 C ATOM 0 H ILE B1109 2.576 -6.887 8.145 1.00 0.00 H new ATOM 0 HA ILE B1109 3.039 -8.440 10.610 1.00 0.00 H new ATOM 0 HB ILE B1109 3.409 -10.285 8.689 1.00 0.00 H new ATOM 0 HG12 ILE B1109 1.197 -8.562 7.534 1.00 0.00 H new ATOM 0 HG13 ILE B1109 2.842 -8.536 6.931 1.00 0.00 H new ATOM 0 HG21 ILE B1109 1.087 -11.025 9.108 1.00 0.00 H new ATOM 0 HG22 ILE B1109 1.884 -10.478 10.602 1.00 0.00 H new ATOM 0 HG23 ILE B1109 0.706 -9.424 9.784 1.00 0.00 H new ATOM 0 HD11 ILE B1109 1.434 -10.005 5.573 1.00 0.00 H new ATOM 0 HD12 ILE B1109 2.701 -10.943 6.400 1.00 0.00 H new ATOM 0 HD13 ILE B1109 1.030 -10.970 7.013 1.00 0.00 H new ATOM 139 N SER B1110 5.508 -8.447 10.302 1.00 0.00 N ATOM 140 CA SER B1110 6.959 -8.405 10.163 1.00 0.00 C ATOM 141 C SER B1110 7.508 -9.767 9.756 1.00 0.00 C ATOM 142 O SER B1110 7.169 -10.789 10.352 1.00 0.00 O ATOM 143 CB SER B1110 7.607 -7.952 11.473 1.00 0.00 C ATOM 144 OG SER B1110 6.924 -8.489 12.592 1.00 0.00 O ATOM 0 H SER B1110 5.180 -8.638 11.249 1.00 0.00 H new ATOM 0 HA SER B1110 7.201 -7.687 9.379 1.00 0.00 H new ATOM 0 HB2 SER B1110 8.650 -8.267 11.494 1.00 0.00 H new ATOM 0 HB3 SER B1110 7.602 -6.863 11.528 1.00 0.00 H new ATOM 0 HG SER B1110 7.358 -8.186 13.417 1.00 0.00 H new ATOM 150 N SER B1111 8.360 -9.774 8.734 1.00 0.00 N ATOM 151 CA SER B1111 8.956 -11.012 8.246 1.00 0.00 C ATOM 152 C SER B1111 10.475 -10.893 8.172 1.00 0.00 C ATOM 153 O SER B1111 11.007 -10.068 7.429 1.00 0.00 O ATOM 154 CB SER B1111 8.393 -11.365 6.869 1.00 0.00 C ATOM 155 OG SER B1111 8.509 -10.272 5.974 1.00 0.00 O ATOM 0 H SER B1111 8.652 -8.937 8.229 1.00 0.00 H new ATOM 0 HA SER B1111 8.706 -11.807 8.948 1.00 0.00 H new ATOM 0 HB2 SER B1111 8.924 -12.227 6.466 1.00 0.00 H new ATOM 0 HB3 SER B1111 7.346 -11.652 6.964 1.00 0.00 H new ATOM 0 HG SER B1111 9.375 -9.832 6.105 1.00 0.00 H new ATOM 243 N SER A 662 11.686 -3.508 0.170 1.00 0.00 N ATOM 244 CA SER A 662 11.688 -2.076 -0.105 1.00 0.00 C ATOM 245 C SER A 662 10.361 -1.440 0.299 1.00 0.00 C ATOM 246 O SER A 662 9.291 -1.932 -0.060 1.00 0.00 O ATOM 247 CB SER A 662 11.963 -1.818 -1.587 1.00 0.00 C ATOM 248 OG SER A 662 11.577 -2.928 -2.379 1.00 0.00 O ATOM 0 HA SER A 662 12.482 -1.621 0.487 1.00 0.00 H new ATOM 0 HB2 SER A 662 11.421 -0.930 -1.911 1.00 0.00 H new ATOM 0 HB3 SER A 662 13.024 -1.615 -1.733 1.00 0.00 H new ATOM 0 HG SER A 662 11.396 -3.697 -1.799 1.00 0.00 H new ATOM 254 N CYS A 663 10.440 -0.345 1.048 1.00 0.00 N ATOM 255 CA CYS A 663 9.249 0.362 1.504 1.00 0.00 C ATOM 256 C CYS A 663 8.512 1.006 0.334 1.00 0.00 C ATOM 257 O CYS A 663 9.099 1.764 -0.440 1.00 0.00 O ATOM 258 CB CYS A 663 9.642 1.431 2.523 1.00 0.00 C ATOM 259 SG CYS A 663 8.288 1.989 3.580 1.00 0.00 S ATOM 0 H CYS A 663 11.319 0.073 1.353 1.00 0.00 H new ATOM 0 HA CYS A 663 8.579 -0.360 1.972 1.00 0.00 H new ATOM 0 HB2 CYS A 663 10.440 1.039 3.153 1.00 0.00 H new ATOM 0 HB3 CYS A 663 10.049 2.291 1.991 1.00 0.00 H new ATOM 0 HG CYS A 663 8.763 2.370 4.729 1.00 0.00 H new ATOM 264 N TRP A 664 7.225 0.699 0.209 1.00 0.00 N ATOM 265 CA TRP A 664 6.408 1.247 -0.869 1.00 0.00 C ATOM 266 C TRP A 664 6.301 2.770 -0.773 1.00 0.00 C ATOM 267 O TRP A 664 5.970 3.441 -1.750 1.00 0.00 O ATOM 268 CB TRP A 664 5.006 0.631 -0.841 1.00 0.00 C ATOM 269 CG TRP A 664 4.973 -0.801 -1.281 1.00 0.00 C ATOM 270 CD1 TRP A 664 5.954 -1.735 -1.108 1.00 0.00 C ATOM 271 CD2 TRP A 664 3.901 -1.466 -1.968 1.00 0.00 C ATOM 272 NE1 TRP A 664 5.561 -2.937 -1.643 1.00 0.00 N ATOM 273 CE2 TRP A 664 4.307 -2.798 -2.176 1.00 0.00 C ATOM 274 CE3 TRP A 664 2.640 -1.067 -2.426 1.00 0.00 C ATOM 275 CZ2 TRP A 664 3.498 -3.731 -2.821 1.00 0.00 C ATOM 276 CZ3 TRP A 664 1.839 -1.996 -3.065 1.00 0.00 C ATOM 277 CH2 TRP A 664 2.271 -3.313 -3.257 1.00 0.00 C ATOM 0 H TRP A 664 6.725 0.074 0.841 1.00 0.00 H new ATOM 0 HA TRP A 664 6.897 0.997 -1.811 1.00 0.00 H new ATOM 0 HB2 TRP A 664 4.607 0.701 0.171 1.00 0.00 H new ATOM 0 HB3 TRP A 664 4.348 1.216 -1.484 1.00 0.00 H new ATOM 0 HD1 TRP A 664 6.901 -1.555 -0.621 1.00 0.00 H new ATOM 0 HE1 TRP A 664 6.113 -3.794 -1.643 1.00 0.00 H new ATOM 0 HE3 TRP A 664 2.299 -0.052 -2.283 1.00 0.00 H new ATOM 0 HZ2 TRP A 664 3.828 -4.748 -2.971 1.00 0.00 H new ATOM 0 HZ3 TRP A 664 0.864 -1.700 -3.422 1.00 0.00 H new ATOM 0 HH2 TRP A 664 1.622 -4.014 -3.760 1.00 0.00 H new ATOM 288 N ASN A 665 6.571 3.308 0.417 1.00 0.00 N ATOM 289 CA ASN A 665 6.492 4.747 0.648 1.00 0.00 C ATOM 290 C ASN A 665 7.881 5.387 0.688 1.00 0.00 C ATOM 291 O ASN A 665 8.205 6.242 -0.136 1.00 0.00 O ATOM 292 CB ASN A 665 5.748 5.021 1.962 1.00 0.00 C ATOM 293 CG ASN A 665 6.047 6.393 2.540 1.00 0.00 C ATOM 294 OD1 ASN A 665 5.933 7.408 1.854 1.00 0.00 O ATOM 295 ND2 ASN A 665 6.441 6.428 3.807 1.00 0.00 N ATOM 0 H ASN A 665 6.847 2.766 1.236 1.00 0.00 H new ATOM 0 HA ASN A 665 5.945 5.193 -0.182 1.00 0.00 H new ATOM 0 HB2 ASN A 665 4.675 4.931 1.791 1.00 0.00 H new ATOM 0 HB3 ASN A 665 6.019 4.259 2.692 1.00 0.00 H new ATOM 0 HD21 ASN A 665 6.663 7.321 4.248 1.00 0.00 H new ATOM 0 HD22 ASN A 665 6.522 5.562 4.340 1.00 0.00 H new ATOM 302 N CYS A 666 8.691 4.978 1.662 1.00 0.00 N ATOM 303 CA CYS A 666 10.037 5.523 1.821 1.00 0.00 C ATOM 304 C CYS A 666 10.852 5.385 0.539 1.00 0.00 C ATOM 305 O CYS A 666 11.286 6.383 -0.038 1.00 0.00 O ATOM 306 CB CYS A 666 10.763 4.834 2.977 1.00 0.00 C ATOM 307 SG CYS A 666 10.163 5.312 4.615 1.00 0.00 S ATOM 0 H CYS A 666 8.439 4.271 2.353 1.00 0.00 H new ATOM 0 HA CYS A 666 9.935 6.585 2.045 1.00 0.00 H new ATOM 0 HB2 CYS A 666 10.660 3.755 2.865 1.00 0.00 H new ATOM 0 HB3 CYS A 666 11.827 5.061 2.911 1.00 0.00 H new ATOM 0 HG CYS A 666 9.142 4.574 4.935 1.00 0.00 H new ATOM 312 N GLY A 667 11.065 4.150 0.094 1.00 0.00 N ATOM 313 CA GLY A 667 11.833 3.924 -1.115 1.00 0.00 C ATOM 314 C GLY A 667 13.261 3.502 -0.822 1.00 0.00 C ATOM 315 O GLY A 667 14.150 3.683 -1.653 1.00 0.00 O ATOM 0 H GLY A 667 10.720 3.305 0.548 1.00 0.00 H new ATOM 0 HA2 GLY A 667 11.345 3.155 -1.714 1.00 0.00 H new ATOM 0 HA3 GLY A 667 11.842 4.836 -1.713 1.00 0.00 H new ATOM 319 N ARG A 668 13.478 2.940 0.362 1.00 0.00 N ATOM 320 CA ARG A 668 14.807 2.491 0.764 1.00 0.00 C ATOM 321 C ARG A 668 14.779 1.029 1.197 1.00 0.00 C ATOM 322 O ARG A 668 15.474 0.190 0.626 1.00 0.00 O ATOM 323 CB ARG A 668 15.340 3.364 1.902 1.00 0.00 C ATOM 324 CG ARG A 668 15.442 4.837 1.544 1.00 0.00 C ATOM 325 CD ARG A 668 16.847 5.205 1.095 1.00 0.00 C ATOM 326 NE ARG A 668 17.168 6.599 1.389 1.00 0.00 N ATOM 327 CZ ARG A 668 18.400 7.101 1.348 1.00 0.00 C ATOM 328 NH1 ARG A 668 19.429 6.327 1.027 1.00 0.00 N ATOM 329 NH2 ARG A 668 18.604 8.381 1.629 1.00 0.00 N ATOM 0 H ARG A 668 12.751 2.784 1.060 1.00 0.00 H new ATOM 0 HA ARG A 668 15.471 2.583 -0.096 1.00 0.00 H new ATOM 0 HB2 ARG A 668 14.688 3.254 2.769 1.00 0.00 H new ATOM 0 HB3 ARG A 668 16.325 3.001 2.196 1.00 0.00 H new ATOM 0 HG2 ARG A 668 14.732 5.070 0.750 1.00 0.00 H new ATOM 0 HG3 ARG A 668 15.164 5.442 2.407 1.00 0.00 H new ATOM 0 HD2 ARG A 668 17.568 4.555 1.591 1.00 0.00 H new ATOM 0 HD3 ARG A 668 16.943 5.029 0.024 1.00 0.00 H new ATOM 0 HE ARG A 668 16.403 7.225 1.641 1.00 0.00 H new ATOM 0 HH11 ARG A 668 19.278 5.342 0.810 1.00 0.00 H new ATOM 0 HH12 ARG A 668 20.371 6.717 0.997 1.00 0.00 H new ATOM 0 HH21 ARG A 668 17.817 8.981 1.877 1.00 0.00 H new ATOM 0 HH22 ARG A 668 19.548 8.766 1.598 1.00 0.00 H new ATOM 343 N LYS A 669 13.971 0.731 2.210 1.00 0.00 N ATOM 344 CA LYS A 669 13.855 -0.632 2.716 1.00 0.00 C ATOM 345 C LYS A 669 12.636 -0.779 3.626 1.00 0.00 C ATOM 346 O LYS A 669 12.192 0.186 4.249 1.00 0.00 O ATOM 347 CB LYS A 669 15.133 -1.031 3.463 1.00 0.00 C ATOM 348 CG LYS A 669 15.228 -0.467 4.871 1.00 0.00 C ATOM 349 CD LYS A 669 14.653 -1.435 5.892 1.00 0.00 C ATOM 350 CE LYS A 669 14.287 -0.732 7.190 1.00 0.00 C ATOM 351 NZ LYS A 669 13.574 0.553 6.951 1.00 0.00 N ATOM 0 H LYS A 669 13.388 1.413 2.695 1.00 0.00 H new ATOM 0 HA LYS A 669 13.721 -1.300 1.865 1.00 0.00 H new ATOM 0 HB2 LYS A 669 15.187 -2.118 3.514 1.00 0.00 H new ATOM 0 HB3 LYS A 669 15.997 -0.695 2.889 1.00 0.00 H new ATOM 0 HG2 LYS A 669 16.270 -0.257 5.112 1.00 0.00 H new ATOM 0 HG3 LYS A 669 14.692 0.481 4.923 1.00 0.00 H new ATOM 0 HD2 LYS A 669 13.768 -1.918 5.478 1.00 0.00 H new ATOM 0 HD3 LYS A 669 15.379 -2.222 6.097 1.00 0.00 H new ATOM 0 HE2 LYS A 669 13.658 -1.388 7.792 1.00 0.00 H new ATOM 0 HE3 LYS A 669 15.192 -0.542 7.766 1.00 0.00 H new ATOM 0 HZ1 LYS A 669 13.055 0.827 7.809 1.00 0.00 H new ATOM 0 HZ2 LYS A 669 14.264 1.294 6.713 1.00 0.00 H new ATOM 0 HZ3 LYS A 669 12.905 0.437 6.163 1.00 0.00 H new ATOM 365 N ALA A 670 12.106 -1.996 3.697 1.00 0.00 N ATOM 366 CA ALA A 670 10.942 -2.278 4.530 1.00 0.00 C ATOM 367 C ALA A 670 11.036 -3.665 5.157 1.00 0.00 C ATOM 368 O ALA A 670 11.548 -4.600 4.542 1.00 0.00 O ATOM 369 CB ALA A 670 9.665 -2.151 3.712 1.00 0.00 C ATOM 0 H ALA A 670 12.464 -2.803 3.187 1.00 0.00 H new ATOM 0 HA ALA A 670 10.918 -1.546 5.337 1.00 0.00 H new ATOM 0 HB1 ALA A 670 8.804 -2.364 4.346 1.00 0.00 H new ATOM 0 HB2 ALA A 670 9.584 -1.138 3.319 1.00 0.00 H new ATOM 0 HB3 ALA A 670 9.691 -2.860 2.885 1.00 0.00 H new ATOM 375 N SER A 671 10.546 -3.792 6.388 1.00 0.00 N ATOM 376 CA SER A 671 10.584 -5.066 7.101 1.00 0.00 C ATOM 377 C SER A 671 9.182 -5.541 7.487 1.00 0.00 C ATOM 378 O SER A 671 9.020 -6.639 8.020 1.00 0.00 O ATOM 379 CB SER A 671 11.450 -4.942 8.356 1.00 0.00 C ATOM 380 OG SER A 671 12.798 -5.283 8.080 1.00 0.00 O ATOM 0 H SER A 671 10.118 -3.029 6.912 1.00 0.00 H new ATOM 0 HA SER A 671 11.017 -5.806 6.428 1.00 0.00 H new ATOM 0 HB2 SER A 671 11.400 -3.922 8.737 1.00 0.00 H new ATOM 0 HB3 SER A 671 11.059 -5.594 9.137 1.00 0.00 H new ATOM 0 HG SER A 671 13.332 -5.194 8.897 1.00 0.00 H new ATOM 386 N GLU A 672 8.170 -4.720 7.214 1.00 0.00 N ATOM 387 CA GLU A 672 6.793 -5.079 7.536 1.00 0.00 C ATOM 388 C GLU A 672 6.003 -5.359 6.262 1.00 0.00 C ATOM 389 O GLU A 672 6.371 -4.904 5.179 1.00 0.00 O ATOM 390 CB GLU A 672 6.108 -3.969 8.342 1.00 0.00 C ATOM 391 CG GLU A 672 7.027 -3.264 9.331 1.00 0.00 C ATOM 392 CD GLU A 672 7.062 -3.948 10.683 1.00 0.00 C ATOM 393 OE1 GLU A 672 6.072 -3.828 11.436 1.00 0.00 O ATOM 394 OE2 GLU A 672 8.080 -4.605 10.989 1.00 0.00 O ATOM 0 H GLU A 672 8.278 -3.807 6.773 1.00 0.00 H new ATOM 0 HA GLU A 672 6.817 -5.982 8.145 1.00 0.00 H new ATOM 0 HB2 GLU A 672 5.700 -3.231 7.651 1.00 0.00 H new ATOM 0 HB3 GLU A 672 5.265 -4.396 8.886 1.00 0.00 H new ATOM 0 HG2 GLU A 672 8.036 -3.227 8.921 1.00 0.00 H new ATOM 0 HG3 GLU A 672 6.696 -2.233 9.458 1.00 0.00 H new ATOM 401 N THR A 673 4.929 -6.128 6.399 1.00 0.00 N ATOM 402 CA THR A 673 4.100 -6.491 5.256 1.00 0.00 C ATOM 403 C THR A 673 2.616 -6.287 5.555 1.00 0.00 C ATOM 404 O THR A 673 2.142 -6.590 6.648 1.00 0.00 O ATOM 405 CB THR A 673 4.365 -7.947 4.858 1.00 0.00 C ATOM 406 OG1 THR A 673 5.716 -8.120 4.473 1.00 0.00 O ATOM 407 CG2 THR A 673 3.499 -8.427 3.711 1.00 0.00 C ATOM 0 H THR A 673 4.612 -6.512 7.289 1.00 0.00 H new ATOM 0 HA THR A 673 4.365 -5.837 4.426 1.00 0.00 H new ATOM 0 HB THR A 673 4.123 -8.535 5.743 1.00 0.00 H new ATOM 0 HG1 THR A 673 6.184 -8.651 5.151 1.00 0.00 H new ATOM 0 HG21 THR A 673 3.740 -9.465 3.483 1.00 0.00 H new ATOM 0 HG22 THR A 673 2.449 -8.352 3.992 1.00 0.00 H new ATOM 0 HG23 THR A 673 3.685 -7.810 2.832 1.00 0.00 H new ATOM 415 N CYS A 674 1.889 -5.774 4.573 1.00 0.00 N ATOM 416 CA CYS A 674 0.459 -5.537 4.725 1.00 0.00 C ATOM 417 C CYS A 674 -0.292 -6.865 4.810 1.00 0.00 C ATOM 418 O CYS A 674 -0.423 -7.580 3.817 1.00 0.00 O ATOM 419 CB CYS A 674 -0.059 -4.709 3.547 1.00 0.00 C ATOM 420 SG CYS A 674 -1.844 -4.426 3.560 1.00 0.00 S ATOM 0 H CYS A 674 2.265 -5.513 3.661 1.00 0.00 H new ATOM 0 HA CYS A 674 0.288 -4.983 5.648 1.00 0.00 H new ATOM 0 HB2 CYS A 674 0.449 -3.745 3.545 1.00 0.00 H new ATOM 0 HB3 CYS A 674 0.210 -5.213 2.619 1.00 0.00 H new ATOM 0 HG CYS A 674 -2.093 -3.207 3.184 1.00 0.00 H new ATOM 425 N SER A 675 -0.770 -7.193 6.008 1.00 0.00 N ATOM 426 CA SER A 675 -1.495 -8.440 6.232 1.00 0.00 C ATOM 427 C SER A 675 -2.854 -8.452 5.530 1.00 0.00 C ATOM 428 O SER A 675 -3.514 -9.490 5.466 1.00 0.00 O ATOM 429 CB SER A 675 -1.687 -8.675 7.731 1.00 0.00 C ATOM 430 OG SER A 675 -2.677 -7.810 8.262 1.00 0.00 O ATOM 0 H SER A 675 -0.668 -6.611 6.839 1.00 0.00 H new ATOM 0 HA SER A 675 -0.895 -9.244 5.805 1.00 0.00 H new ATOM 0 HB2 SER A 675 -1.974 -9.712 7.906 1.00 0.00 H new ATOM 0 HB3 SER A 675 -0.743 -8.514 8.251 1.00 0.00 H new ATOM 0 HG SER A 675 -2.261 -6.966 8.537 1.00 0.00 H new ATOM 436 N GLY A 676 -3.270 -7.303 5.004 1.00 0.00 N ATOM 437 CA GLY A 676 -4.548 -7.227 4.318 1.00 0.00 C ATOM 438 C GLY A 676 -4.490 -7.830 2.929 1.00 0.00 C ATOM 439 O GLY A 676 -5.331 -8.653 2.568 1.00 0.00 O ATOM 0 H GLY A 676 -2.748 -6.427 5.040 1.00 0.00 H new ATOM 0 HA2 GLY A 676 -5.305 -7.746 4.906 1.00 0.00 H new ATOM 0 HA3 GLY A 676 -4.859 -6.185 4.247 1.00 0.00 H new ATOM 443 N CYS A 677 -3.493 -7.429 2.151 1.00 0.00 N ATOM 444 CA CYS A 677 -3.325 -7.945 0.798 1.00 0.00 C ATOM 445 C CYS A 677 -2.100 -8.856 0.705 1.00 0.00 C ATOM 446 O CYS A 677 -1.915 -9.562 -0.286 1.00 0.00 O ATOM 447 CB CYS A 677 -3.195 -6.794 -0.199 1.00 0.00 C ATOM 448 SG CYS A 677 -1.850 -5.646 0.171 1.00 0.00 S ATOM 0 H CYS A 677 -2.788 -6.748 2.433 1.00 0.00 H new ATOM 0 HA CYS A 677 -4.210 -8.532 0.551 1.00 0.00 H new ATOM 0 HB2 CYS A 677 -3.042 -7.207 -1.196 1.00 0.00 H new ATOM 0 HB3 CYS A 677 -4.134 -6.241 -0.224 1.00 0.00 H new ATOM 0 HG CYS A 677 -1.922 -5.280 1.416 1.00 0.00 H new ATOM 453 N ASN A 678 -1.262 -8.833 1.743 1.00 0.00 N ATOM 454 CA ASN A 678 -0.056 -9.652 1.774 1.00 0.00 C ATOM 455 C ASN A 678 0.873 -9.304 0.614 1.00 0.00 C ATOM 456 O ASN A 678 1.690 -10.126 0.194 1.00 0.00 O ATOM 457 CB ASN A 678 -0.423 -11.138 1.723 1.00 0.00 C ATOM 458 CG ASN A 678 -0.451 -11.773 3.100 1.00 0.00 C ATOM 459 OD1 ASN A 678 -1.514 -11.925 3.704 1.00 0.00 O ATOM 460 ND2 ASN A 678 0.719 -12.150 3.602 1.00 0.00 N ATOM 0 H ASN A 678 -1.399 -8.255 2.572 1.00 0.00 H new ATOM 0 HA ASN A 678 0.469 -9.445 2.707 1.00 0.00 H new ATOM 0 HB2 ASN A 678 -1.400 -11.253 1.253 1.00 0.00 H new ATOM 0 HB3 ASN A 678 0.296 -11.666 1.097 1.00 0.00 H new ATOM 0 HD21 ASN A 678 0.762 -12.585 4.524 1.00 0.00 H new ATOM 0 HD22 ASN A 678 1.575 -12.004 3.066 1.00 0.00 H new ATOM 467 N THR A 679 0.734 -8.091 0.088 1.00 0.00 N ATOM 468 CA THR A 679 1.555 -7.651 -1.035 1.00 0.00 C ATOM 469 C THR A 679 2.340 -6.384 -0.708 1.00 0.00 C ATOM 470 O THR A 679 3.480 -6.217 -1.142 1.00 0.00 O ATOM 471 CB THR A 679 0.671 -7.408 -2.261 1.00 0.00 C ATOM 472 OG1 THR A 679 0.001 -8.597 -2.639 1.00 0.00 O ATOM 473 CG2 THR A 679 1.437 -6.910 -3.469 1.00 0.00 C ATOM 0 H THR A 679 0.063 -7.398 0.420 1.00 0.00 H new ATOM 0 HA THR A 679 2.275 -8.442 -1.246 1.00 0.00 H new ATOM 0 HB THR A 679 -0.034 -6.634 -1.956 1.00 0.00 H new ATOM 0 HG1 THR A 679 -0.597 -8.880 -1.916 1.00 0.00 H new ATOM 0 HG21 THR A 679 0.748 -6.759 -4.300 1.00 0.00 H new ATOM 0 HG22 THR A 679 1.925 -5.966 -3.227 1.00 0.00 H new ATOM 0 HG23 THR A 679 2.190 -7.646 -3.751 1.00 0.00 H new ATOM 481 N ALA A 680 1.715 -5.492 0.051 1.00 0.00 N ATOM 482 CA ALA A 680 2.346 -4.232 0.430 1.00 0.00 C ATOM 483 C ALA A 680 3.428 -4.437 1.484 1.00 0.00 C ATOM 484 O ALA A 680 3.391 -5.398 2.253 1.00 0.00 O ATOM 485 CB ALA A 680 1.297 -3.254 0.937 1.00 0.00 C ATOM 0 H ALA A 680 0.771 -5.617 0.417 1.00 0.00 H new ATOM 0 HA ALA A 680 2.825 -3.820 -0.458 1.00 0.00 H new ATOM 0 HB1 ALA A 680 1.778 -2.317 1.217 1.00 0.00 H new ATOM 0 HB2 ALA A 680 0.565 -3.065 0.151 1.00 0.00 H new ATOM 0 HB3 ALA A 680 0.794 -3.678 1.806 1.00 0.00 H new ATOM 491 N ARG A 681 4.386 -3.517 1.513 1.00 0.00 N ATOM 492 CA ARG A 681 5.481 -3.575 2.472 1.00 0.00 C ATOM 493 C ARG A 681 5.778 -2.188 3.030 1.00 0.00 C ATOM 494 O ARG A 681 5.719 -1.194 2.306 1.00 0.00 O ATOM 495 CB ARG A 681 6.734 -4.150 1.808 1.00 0.00 C ATOM 496 CG ARG A 681 6.582 -5.599 1.375 1.00 0.00 C ATOM 497 CD ARG A 681 7.093 -6.553 2.440 1.00 0.00 C ATOM 498 NE ARG A 681 8.517 -6.840 2.281 1.00 0.00 N ATOM 499 CZ ARG A 681 9.130 -7.885 2.829 1.00 0.00 C ATOM 500 NH1 ARG A 681 8.448 -8.749 3.572 1.00 0.00 N ATOM 501 NH2 ARG A 681 10.429 -8.069 2.635 1.00 0.00 N ATOM 0 H ARG A 681 4.425 -2.719 0.879 1.00 0.00 H new ATOM 0 HA ARG A 681 5.184 -4.225 3.295 1.00 0.00 H new ATOM 0 HB2 ARG A 681 6.985 -3.544 0.938 1.00 0.00 H new ATOM 0 HB3 ARG A 681 7.571 -4.073 2.502 1.00 0.00 H new ATOM 0 HG2 ARG A 681 5.533 -5.810 1.169 1.00 0.00 H new ATOM 0 HG3 ARG A 681 7.129 -5.762 0.446 1.00 0.00 H new ATOM 0 HD2 ARG A 681 6.918 -6.123 3.426 1.00 0.00 H new ATOM 0 HD3 ARG A 681 6.528 -7.484 2.394 1.00 0.00 H new ATOM 0 HE ARG A 681 9.075 -6.200 1.715 1.00 0.00 H new ATOM 0 HH11 ARG A 681 7.449 -8.613 3.725 1.00 0.00 H new ATOM 0 HH12 ARG A 681 8.923 -9.549 3.990 1.00 0.00 H new ATOM 0 HH21 ARG A 681 10.958 -7.409 2.065 1.00 0.00 H new ATOM 0 HH22 ARG A 681 10.899 -8.871 3.056 1.00 0.00 H new ATOM 515 N TYR A 682 6.098 -2.123 4.319 1.00 0.00 N ATOM 516 CA TYR A 682 6.404 -0.851 4.967 1.00 0.00 C ATOM 517 C TYR A 682 7.355 -1.058 6.140 1.00 0.00 C ATOM 518 O TYR A 682 7.338 -2.102 6.787 1.00 0.00 O ATOM 519 CB TYR A 682 5.117 -0.179 5.447 1.00 0.00 C ATOM 520 CG TYR A 682 4.215 0.277 4.323 1.00 0.00 C ATOM 521 CD1 TYR A 682 4.468 1.458 3.638 1.00 0.00 C ATOM 522 CD2 TYR A 682 3.109 -0.476 3.946 1.00 0.00 C ATOM 523 CE1 TYR A 682 3.647 1.878 2.609 1.00 0.00 C ATOM 524 CE2 TYR A 682 2.282 -0.064 2.918 1.00 0.00 C ATOM 525 CZ TYR A 682 2.555 1.114 2.253 1.00 0.00 C ATOM 526 OH TYR A 682 1.735 1.528 1.230 1.00 0.00 O ATOM 0 H TYR A 682 6.152 -2.934 4.935 1.00 0.00 H new ATOM 0 HA TYR A 682 6.891 -0.204 4.238 1.00 0.00 H new ATOM 0 HB2 TYR A 682 4.569 -0.875 6.082 1.00 0.00 H new ATOM 0 HB3 TYR A 682 5.375 0.681 6.066 1.00 0.00 H new ATOM 0 HD1 TYR A 682 5.322 2.059 3.914 1.00 0.00 H new ATOM 0 HD2 TYR A 682 2.892 -1.398 4.465 1.00 0.00 H new ATOM 0 HE1 TYR A 682 3.859 2.799 2.086 1.00 0.00 H new ATOM 0 HE2 TYR A 682 1.427 -0.661 2.637 1.00 0.00 H new ATOM 0 HH TYR A 682 1.014 0.877 1.105 1.00 0.00 H new ATOM 536 N CYS A 683 8.192 -0.061 6.406 1.00 0.00 N ATOM 537 CA CYS A 683 9.149 -0.149 7.499 1.00 0.00 C ATOM 538 C CYS A 683 8.584 0.449 8.787 1.00 0.00 C ATOM 539 O CYS A 683 9.081 0.166 9.876 1.00 0.00 O ATOM 540 CB CYS A 683 10.460 0.548 7.122 1.00 0.00 C ATOM 541 SG CYS A 683 10.342 2.345 6.986 1.00 0.00 S ATOM 0 H CYS A 683 8.226 0.813 5.881 1.00 0.00 H new ATOM 0 HA CYS A 683 9.349 -1.205 7.679 1.00 0.00 H new ATOM 0 HB2 CYS A 683 11.215 0.302 7.869 1.00 0.00 H new ATOM 0 HB3 CYS A 683 10.809 0.147 6.171 1.00 0.00 H new ATOM 0 HG CYS A 683 9.094 2.690 6.871 1.00 0.00 H new ATOM 546 N GLY A 684 7.544 1.277 8.666 1.00 0.00 N ATOM 547 CA GLY A 684 6.954 1.885 9.843 1.00 0.00 C ATOM 548 C GLY A 684 5.469 2.149 9.687 1.00 0.00 C ATOM 549 O GLY A 684 4.987 2.398 8.582 1.00 0.00 O ATOM 0 H GLY A 684 7.106 1.533 7.781 1.00 0.00 H new ATOM 0 HA2 GLY A 684 7.114 1.233 10.702 1.00 0.00 H new ATOM 0 HA3 GLY A 684 7.465 2.824 10.056 1.00 0.00 H new ATOM 553 N SER A 685 4.743 2.090 10.800 1.00 0.00 N ATOM 554 CA SER A 685 3.300 2.319 10.795 1.00 0.00 C ATOM 555 C SER A 685 2.942 3.600 10.044 1.00 0.00 C ATOM 556 O SER A 685 1.898 3.678 9.398 1.00 0.00 O ATOM 557 CB SER A 685 2.771 2.393 12.228 1.00 0.00 C ATOM 558 OG SER A 685 3.309 3.510 12.914 1.00 0.00 O ATOM 0 H SER A 685 5.132 1.885 11.720 1.00 0.00 H new ATOM 0 HA SER A 685 2.832 1.480 10.280 1.00 0.00 H new ATOM 0 HB2 SER A 685 1.683 2.460 12.214 1.00 0.00 H new ATOM 0 HB3 SER A 685 3.027 1.477 12.761 1.00 0.00 H new ATOM 0 HG SER A 685 2.954 3.535 13.827 1.00 0.00 H new ATOM 564 N PHE A 686 3.812 4.602 10.133 1.00 0.00 N ATOM 565 CA PHE A 686 3.575 5.872 9.455 1.00 0.00 C ATOM 566 C PHE A 686 3.722 5.712 7.945 1.00 0.00 C ATOM 567 O PHE A 686 3.017 6.362 7.172 1.00 0.00 O ATOM 568 CB PHE A 686 4.533 6.948 9.973 1.00 0.00 C ATOM 569 CG PHE A 686 5.982 6.666 9.688 1.00 0.00 C ATOM 570 CD1 PHE A 686 6.714 5.824 10.510 1.00 0.00 C ATOM 571 CD2 PHE A 686 6.612 7.249 8.600 1.00 0.00 C ATOM 572 CE1 PHE A 686 8.047 5.569 10.252 1.00 0.00 C ATOM 573 CE2 PHE A 686 7.945 6.998 8.338 1.00 0.00 C ATOM 574 CZ PHE A 686 8.664 6.156 9.165 1.00 0.00 C ATOM 0 H PHE A 686 4.682 4.560 10.664 1.00 0.00 H new ATOM 0 HA PHE A 686 2.554 6.187 9.671 1.00 0.00 H new ATOM 0 HB2 PHE A 686 4.265 7.905 9.525 1.00 0.00 H new ATOM 0 HB3 PHE A 686 4.399 7.052 11.050 1.00 0.00 H new ATOM 0 HD1 PHE A 686 6.237 5.362 11.362 1.00 0.00 H new ATOM 0 HD2 PHE A 686 6.055 7.907 7.950 1.00 0.00 H new ATOM 0 HE1 PHE A 686 8.606 4.911 10.900 1.00 0.00 H new ATOM 0 HE2 PHE A 686 8.425 7.459 7.488 1.00 0.00 H new ATOM 0 HZ PHE A 686 9.706 5.958 8.962 1.00 0.00 H new ATOM 584 N CYS A 687 4.646 4.852 7.530 1.00 0.00 N ATOM 585 CA CYS A 687 4.888 4.622 6.109 1.00 0.00 C ATOM 586 C CYS A 687 3.667 4.021 5.426 1.00 0.00 C ATOM 587 O CYS A 687 3.323 4.402 4.306 1.00 0.00 O ATOM 588 CB CYS A 687 6.094 3.704 5.924 1.00 0.00 C ATOM 589 SG CYS A 687 7.605 4.323 6.695 1.00 0.00 S ATOM 0 H CYS A 687 5.238 4.304 8.154 1.00 0.00 H new ATOM 0 HA CYS A 687 5.093 5.587 5.644 1.00 0.00 H new ATOM 0 HB2 CYS A 687 5.860 2.724 6.340 1.00 0.00 H new ATOM 0 HB3 CYS A 687 6.272 3.564 4.858 1.00 0.00 H new ATOM 0 HG CYS A 687 7.327 5.368 7.417 1.00 0.00 H new ATOM 594 N GLN A 688 3.017 3.079 6.097 1.00 0.00 N ATOM 595 CA GLN A 688 1.840 2.432 5.538 1.00 0.00 C ATOM 596 C GLN A 688 0.707 3.438 5.342 1.00 0.00 C ATOM 597 O GLN A 688 -0.029 3.368 4.359 1.00 0.00 O ATOM 598 CB GLN A 688 1.391 1.264 6.420 1.00 0.00 C ATOM 599 CG GLN A 688 0.795 1.672 7.758 1.00 0.00 C ATOM 600 CD GLN A 688 -0.581 1.077 7.983 1.00 0.00 C ATOM 601 OE1 GLN A 688 -1.466 1.723 8.542 1.00 0.00 O ATOM 602 NE2 GLN A 688 -0.765 -0.165 7.551 1.00 0.00 N ATOM 0 H GLN A 688 3.284 2.748 7.024 1.00 0.00 H new ATOM 0 HA GLN A 688 2.106 2.032 4.560 1.00 0.00 H new ATOM 0 HB2 GLN A 688 0.654 0.676 5.873 1.00 0.00 H new ATOM 0 HB3 GLN A 688 2.247 0.614 6.602 1.00 0.00 H new ATOM 0 HG2 GLN A 688 1.461 1.355 8.561 1.00 0.00 H new ATOM 0 HG3 GLN A 688 0.730 2.759 7.808 1.00 0.00 H new ATOM 0 HE21 GLN A 688 -0.002 -0.664 7.092 1.00 0.00 H new ATOM 0 HE22 GLN A 688 -1.669 -0.620 7.678 1.00 0.00 H new ATOM 611 N HIS A 689 0.573 4.375 6.277 1.00 0.00 N ATOM 612 CA HIS A 689 -0.467 5.395 6.202 1.00 0.00 C ATOM 613 C HIS A 689 -0.188 6.394 5.083 1.00 0.00 C ATOM 614 O HIS A 689 -1.108 6.861 4.410 1.00 0.00 O ATOM 615 CB HIS A 689 -0.582 6.134 7.536 1.00 0.00 C ATOM 616 CG HIS A 689 -1.545 5.498 8.486 1.00 0.00 C ATOM 617 ND1 HIS A 689 -1.893 6.059 9.697 1.00 0.00 N ATOM 618 CD2 HIS A 689 -2.236 4.339 8.398 1.00 0.00 C ATOM 619 CE1 HIS A 689 -2.757 5.271 10.313 1.00 0.00 C ATOM 620 NE2 HIS A 689 -2.983 4.221 9.545 1.00 0.00 N ATOM 0 H HIS A 689 1.174 4.448 7.098 1.00 0.00 H new ATOM 0 HA HIS A 689 -1.409 4.892 5.984 1.00 0.00 H new ATOM 0 HB2 HIS A 689 0.402 6.180 8.004 1.00 0.00 H new ATOM 0 HB3 HIS A 689 -0.894 7.161 7.348 1.00 0.00 H new ATOM 0 HD1 HIS A 689 -1.539 6.944 10.060 1.00 0.00 H new ATOM 0 HD2 HIS A 689 -2.206 3.636 7.578 1.00 0.00 H new ATOM 0 HE1 HIS A 689 -3.202 5.455 11.280 1.00 0.00 H new ATOM 629 N LYS A 690 1.085 6.725 4.895 1.00 0.00 N ATOM 630 CA LYS A 690 1.485 7.678 3.864 1.00 0.00 C ATOM 631 C LYS A 690 1.017 7.225 2.484 1.00 0.00 C ATOM 632 O LYS A 690 0.367 7.976 1.756 1.00 0.00 O ATOM 633 CB LYS A 690 3.007 7.842 3.864 1.00 0.00 C ATOM 634 CG LYS A 690 3.482 9.193 3.349 1.00 0.00 C ATOM 635 CD LYS A 690 2.893 9.520 1.985 1.00 0.00 C ATOM 636 CE LYS A 690 3.254 8.468 0.944 1.00 0.00 C ATOM 637 NZ LYS A 690 4.072 9.039 -0.160 1.00 0.00 N ATOM 0 H LYS A 690 1.858 6.348 5.443 1.00 0.00 H new ATOM 0 HA LYS A 690 1.015 8.635 4.089 1.00 0.00 H new ATOM 0 HB2 LYS A 690 3.378 7.700 4.879 1.00 0.00 H new ATOM 0 HB3 LYS A 690 3.447 7.055 3.251 1.00 0.00 H new ATOM 0 HG2 LYS A 690 3.204 9.971 4.060 1.00 0.00 H new ATOM 0 HG3 LYS A 690 4.570 9.195 3.284 1.00 0.00 H new ATOM 0 HD2 LYS A 690 1.809 9.594 2.066 1.00 0.00 H new ATOM 0 HD3 LYS A 690 3.255 10.494 1.657 1.00 0.00 H new ATOM 0 HE2 LYS A 690 3.804 7.658 1.422 1.00 0.00 H new ATOM 0 HE3 LYS A 690 2.342 8.035 0.534 1.00 0.00 H new ATOM 0 HZ1 LYS A 690 4.297 8.292 -0.848 1.00 0.00 H new ATOM 0 HZ2 LYS A 690 3.537 9.795 -0.633 1.00 0.00 H new ATOM 0 HZ3 LYS A 690 4.954 9.430 0.228 1.00 0.00 H new ATOM 651 N ASP A 691 1.350 5.988 2.140 1.00 0.00 N ATOM 652 CA ASP A 691 0.962 5.426 0.852 1.00 0.00 C ATOM 653 C ASP A 691 -0.446 4.835 0.910 1.00 0.00 C ATOM 654 O ASP A 691 -1.019 4.481 -0.119 1.00 0.00 O ATOM 655 CB ASP A 691 1.960 4.351 0.419 1.00 0.00 C ATOM 656 CG ASP A 691 3.103 4.917 -0.400 1.00 0.00 C ATOM 657 OD1 ASP A 691 3.700 5.926 0.030 1.00 0.00 O ATOM 658 OD2 ASP A 691 3.402 4.352 -1.473 1.00 0.00 O ATOM 0 H ASP A 691 1.887 5.355 2.733 1.00 0.00 H new ATOM 0 HA ASP A 691 0.965 6.234 0.120 1.00 0.00 H new ATOM 0 HB2 ASP A 691 2.361 3.855 1.303 1.00 0.00 H new ATOM 0 HB3 ASP A 691 1.440 3.591 -0.165 1.00 0.00 H new ATOM 663 N TRP A 692 -0.996 4.718 2.120 1.00 0.00 N ATOM 664 CA TRP A 692 -2.332 4.157 2.307 1.00 0.00 C ATOM 665 C TRP A 692 -3.332 4.724 1.302 1.00 0.00 C ATOM 666 O TRP A 692 -4.120 3.979 0.720 1.00 0.00 O ATOM 667 CB TRP A 692 -2.825 4.412 3.733 1.00 0.00 C ATOM 668 CG TRP A 692 -4.179 3.831 4.010 1.00 0.00 C ATOM 669 CD1 TRP A 692 -5.209 4.433 4.677 1.00 0.00 C ATOM 670 CD2 TRP A 692 -4.651 2.533 3.630 1.00 0.00 C ATOM 671 NE1 TRP A 692 -6.291 3.589 4.733 1.00 0.00 N ATOM 672 CE2 TRP A 692 -5.974 2.418 4.096 1.00 0.00 C ATOM 673 CE3 TRP A 692 -4.086 1.457 2.940 1.00 0.00 C ATOM 674 CZ2 TRP A 692 -6.739 1.272 3.893 1.00 0.00 C ATOM 675 CZ3 TRP A 692 -4.845 0.320 2.739 1.00 0.00 C ATOM 676 CH2 TRP A 692 -6.160 0.235 3.214 1.00 0.00 C ATOM 0 H TRP A 692 -0.536 5.005 2.984 1.00 0.00 H new ATOM 0 HA TRP A 692 -2.259 3.083 2.137 1.00 0.00 H new ATOM 0 HB2 TRP A 692 -2.107 3.992 4.438 1.00 0.00 H new ATOM 0 HB3 TRP A 692 -2.856 5.487 3.912 1.00 0.00 H new ATOM 0 HD1 TRP A 692 -5.177 5.427 5.098 1.00 0.00 H new ATOM 0 HE1 TRP A 692 -7.185 3.800 5.177 1.00 0.00 H new ATOM 0 HE3 TRP A 692 -3.073 1.513 2.570 1.00 0.00 H new ATOM 0 HZ2 TRP A 692 -7.753 1.204 4.259 1.00 0.00 H new ATOM 0 HZ3 TRP A 692 -4.417 -0.517 2.207 1.00 0.00 H new ATOM 0 HH2 TRP A 692 -6.728 -0.667 3.041 1.00 0.00 H new ATOM 687 N GLU A 693 -3.311 6.040 1.109 1.00 0.00 N ATOM 688 CA GLU A 693 -4.233 6.695 0.186 1.00 0.00 C ATOM 689 C GLU A 693 -4.192 6.051 -1.198 1.00 0.00 C ATOM 690 O GLU A 693 -5.230 5.839 -1.823 1.00 0.00 O ATOM 691 CB GLU A 693 -3.918 8.196 0.093 1.00 0.00 C ATOM 692 CG GLU A 693 -3.300 8.630 -1.230 1.00 0.00 C ATOM 693 CD GLU A 693 -2.898 10.092 -1.235 1.00 0.00 C ATOM 694 OE1 GLU A 693 -3.788 10.952 -1.398 1.00 0.00 O ATOM 695 OE2 GLU A 693 -1.692 10.377 -1.076 1.00 0.00 O ATOM 0 H GLU A 693 -2.665 6.674 1.580 1.00 0.00 H new ATOM 0 HA GLU A 693 -5.243 6.570 0.577 1.00 0.00 H new ATOM 0 HB2 GLU A 693 -4.838 8.758 0.252 1.00 0.00 H new ATOM 0 HB3 GLU A 693 -3.238 8.463 0.902 1.00 0.00 H new ATOM 0 HG2 GLU A 693 -2.424 8.016 -1.436 1.00 0.00 H new ATOM 0 HG3 GLU A 693 -4.012 8.450 -2.036 1.00 0.00 H new ATOM 702 N LYS A 694 -2.990 5.745 -1.674 1.00 0.00 N ATOM 703 CA LYS A 694 -2.828 5.130 -2.984 1.00 0.00 C ATOM 704 C LYS A 694 -2.932 3.609 -2.905 1.00 0.00 C ATOM 705 O LYS A 694 -3.578 2.978 -3.742 1.00 0.00 O ATOM 706 CB LYS A 694 -1.484 5.533 -3.597 1.00 0.00 C ATOM 707 CG LYS A 694 -0.284 5.171 -2.737 1.00 0.00 C ATOM 708 CD LYS A 694 1.023 5.507 -3.438 1.00 0.00 C ATOM 709 CE LYS A 694 1.604 6.818 -2.934 1.00 0.00 C ATOM 710 NZ LYS A 694 2.210 7.618 -4.035 1.00 0.00 N ATOM 0 H LYS A 694 -2.117 5.912 -1.174 1.00 0.00 H new ATOM 0 HA LYS A 694 -3.636 5.490 -3.621 1.00 0.00 H new ATOM 0 HB2 LYS A 694 -1.380 5.052 -4.570 1.00 0.00 H new ATOM 0 HB3 LYS A 694 -1.483 6.609 -3.771 1.00 0.00 H new ATOM 0 HG2 LYS A 694 -0.339 5.707 -1.789 1.00 0.00 H new ATOM 0 HG3 LYS A 694 -0.310 4.107 -2.503 1.00 0.00 H new ATOM 0 HD2 LYS A 694 1.741 4.703 -3.276 1.00 0.00 H new ATOM 0 HD3 LYS A 694 0.854 5.572 -4.513 1.00 0.00 H new ATOM 0 HE2 LYS A 694 0.819 7.401 -2.451 1.00 0.00 H new ATOM 0 HE3 LYS A 694 2.360 6.612 -2.176 1.00 0.00 H new ATOM 0 HZ1 LYS A 694 2.595 8.504 -3.649 1.00 0.00 H new ATOM 0 HZ2 LYS A 694 2.976 7.073 -4.479 1.00 0.00 H new ATOM 0 HZ3 LYS A 694 1.483 7.837 -4.746 1.00 0.00 H new ATOM 724 N HIS A 695 -2.271 3.022 -1.913 1.00 0.00 N ATOM 725 CA HIS A 695 -2.266 1.571 -1.746 1.00 0.00 C ATOM 726 C HIS A 695 -3.664 1.004 -1.505 1.00 0.00 C ATOM 727 O HIS A 695 -4.006 -0.050 -2.042 1.00 0.00 O ATOM 728 CB HIS A 695 -1.347 1.174 -0.590 1.00 0.00 C ATOM 729 CG HIS A 695 -1.306 -0.302 -0.351 1.00 0.00 C ATOM 730 ND1 HIS A 695 -0.915 -1.220 -1.299 1.00 0.00 N ATOM 731 CD2 HIS A 695 -1.637 -1.019 0.754 1.00 0.00 C ATOM 732 CE1 HIS A 695 -1.020 -2.440 -0.757 1.00 0.00 C ATOM 733 NE2 HIS A 695 -1.454 -2.373 0.489 1.00 0.00 N ATOM 0 H HIS A 695 -1.731 3.528 -1.211 1.00 0.00 H new ATOM 0 HA HIS A 695 -1.895 1.147 -2.679 1.00 0.00 H new ATOM 0 HB2 HIS A 695 -0.338 1.530 -0.798 1.00 0.00 H new ATOM 0 HB3 HIS A 695 -1.681 1.674 0.319 1.00 0.00 H new ATOM 0 HD2 HIS A 695 -1.986 -0.605 1.688 1.00 0.00 H new ATOM 0 HE1 HIS A 695 -0.781 -3.359 -1.271 1.00 0.00 H new ATOM 0 HE2 HIS A 695 -1.621 -3.153 1.125 1.00 0.00 H new ATOM 741 N HIS A 696 -4.463 1.678 -0.686 1.00 0.00 N ATOM 742 CA HIS A 696 -5.808 1.210 -0.366 1.00 0.00 C ATOM 743 C HIS A 696 -6.648 0.963 -1.614 1.00 0.00 C ATOM 744 O HIS A 696 -7.512 0.086 -1.610 1.00 0.00 O ATOM 745 CB HIS A 696 -6.522 2.148 0.614 1.00 0.00 C ATOM 746 CG HIS A 696 -6.985 3.448 0.038 1.00 0.00 C ATOM 747 ND1 HIS A 696 -7.871 3.546 -1.015 1.00 0.00 N ATOM 748 CD2 HIS A 696 -6.706 4.716 0.410 1.00 0.00 C ATOM 749 CE1 HIS A 696 -8.114 4.821 -1.261 1.00 0.00 C ATOM 750 NE2 HIS A 696 -7.419 5.550 -0.411 1.00 0.00 N ATOM 0 H HIS A 696 -4.203 2.553 -0.230 1.00 0.00 H new ATOM 0 HA HIS A 696 -5.689 0.248 0.132 1.00 0.00 H new ATOM 0 HB2 HIS A 696 -7.385 1.625 1.027 1.00 0.00 H new ATOM 0 HB3 HIS A 696 -5.849 2.358 1.445 1.00 0.00 H new ATOM 0 HD2 HIS A 696 -6.043 5.017 1.208 1.00 0.00 H new ATOM 0 HE1 HIS A 696 -8.771 5.202 -2.029 1.00 0.00 H new ATOM 0 HE2 HIS A 696 -7.413 6.569 -0.371 1.00 0.00 H new ATOM 759 N HIS A 697 -6.387 1.697 -2.696 1.00 0.00 N ATOM 760 CA HIS A 697 -7.130 1.483 -3.934 1.00 0.00 C ATOM 761 C HIS A 697 -6.908 0.055 -4.427 1.00 0.00 C ATOM 762 O HIS A 697 -7.775 -0.532 -5.076 1.00 0.00 O ATOM 763 CB HIS A 697 -6.676 2.452 -5.032 1.00 0.00 C ATOM 764 CG HIS A 697 -6.697 3.898 -4.647 1.00 0.00 C ATOM 765 ND1 HIS A 697 -7.823 4.547 -4.189 1.00 0.00 N ATOM 766 CD2 HIS A 697 -5.718 4.833 -4.687 1.00 0.00 C ATOM 767 CE1 HIS A 697 -7.535 5.819 -3.966 1.00 0.00 C ATOM 768 NE2 HIS A 697 -6.264 6.016 -4.260 1.00 0.00 N ATOM 0 H HIS A 697 -5.680 2.431 -2.740 1.00 0.00 H new ATOM 0 HA HIS A 697 -8.185 1.657 -3.722 1.00 0.00 H new ATOM 0 HB2 HIS A 697 -5.663 2.186 -5.334 1.00 0.00 H new ATOM 0 HB3 HIS A 697 -7.315 2.314 -5.904 1.00 0.00 H new ATOM 0 HD2 HIS A 697 -4.696 4.676 -4.998 1.00 0.00 H new ATOM 0 HE1 HIS A 697 -8.223 6.569 -3.605 1.00 0.00 H new ATOM 0 HE2 HIS A 697 -5.768 6.904 -4.182 1.00 0.00 H new ATOM 777 N ILE A 698 -5.729 -0.488 -4.131 1.00 0.00 N ATOM 778 CA ILE A 698 -5.373 -1.838 -4.559 1.00 0.00 C ATOM 779 C ILE A 698 -5.717 -2.880 -3.499 1.00 0.00 C ATOM 780 O ILE A 698 -6.408 -3.859 -3.781 1.00 0.00 O ATOM 781 CB ILE A 698 -3.865 -1.961 -4.876 1.00 0.00 C ATOM 782 CG1 ILE A 698 -3.316 -0.669 -5.491 1.00 0.00 C ATOM 783 CG2 ILE A 698 -3.619 -3.136 -5.810 1.00 0.00 C ATOM 784 CD1 ILE A 698 -1.805 -0.575 -5.443 1.00 0.00 C ATOM 0 H ILE A 698 -5.003 -0.012 -3.595 1.00 0.00 H new ATOM 0 HA ILE A 698 -5.956 -2.025 -5.461 1.00 0.00 H new ATOM 0 HB ILE A 698 -3.338 -2.135 -3.938 1.00 0.00 H new ATOM 0 HG12 ILE A 698 -3.644 -0.601 -6.528 1.00 0.00 H new ATOM 0 HG13 ILE A 698 -3.743 0.185 -4.965 1.00 0.00 H new ATOM 0 HG21 ILE A 698 -2.553 -3.212 -6.026 1.00 0.00 H new ATOM 0 HG22 ILE A 698 -3.960 -4.056 -5.335 1.00 0.00 H new ATOM 0 HG23 ILE A 698 -4.167 -2.983 -6.739 1.00 0.00 H new ATOM 0 HD11 ILE A 698 -1.484 0.364 -5.895 1.00 0.00 H new ATOM 0 HD12 ILE A 698 -1.471 -0.611 -4.406 1.00 0.00 H new ATOM 0 HD13 ILE A 698 -1.371 -1.410 -5.994 1.00 0.00 H new ATOM 796 N CYS A 699 -5.216 -2.665 -2.282 1.00 0.00 N ATOM 797 CA CYS A 699 -5.438 -3.577 -1.158 1.00 0.00 C ATOM 798 C CYS A 699 -6.843 -4.172 -1.158 1.00 0.00 C ATOM 799 O CYS A 699 -7.773 -3.609 -1.734 1.00 0.00 O ATOM 800 CB CYS A 699 -5.194 -2.843 0.160 1.00 0.00 C ATOM 801 SG CYS A 699 -4.825 -3.933 1.554 1.00 0.00 S ATOM 0 H CYS A 699 -4.645 -1.853 -2.047 1.00 0.00 H new ATOM 0 HA CYS A 699 -4.733 -4.401 -1.268 1.00 0.00 H new ATOM 0 HB2 CYS A 699 -4.366 -2.147 0.028 1.00 0.00 H new ATOM 0 HB3 CYS A 699 -6.075 -2.248 0.401 1.00 0.00 H new ATOM 0 HG CYS A 699 -3.767 -4.639 1.284 1.00 0.00 H new