USER MOD reduce.3.24.130724 H: found=0, std=0, add=327, rem=0, adj=20 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= 0.667 USER MOD Set 1.2: A 677 CYS SG : rot -54:sc= 0.783 USER MOD Set 1.3: A 695 HIS : no HD1:sc= -6.6! C(o=-4.8!,f=-7.1!) USER MOD Set 1.4: A 699 CYS SG : rot 64:sc= 0.299 USER MOD Set 2.1: A 696 HIS :FLIP no HE2:sc= -9.46! C(o=-16!,f=-13!) USER MOD Set 2.2: A 697 HIS : no HD1:sc= -3.38! X(o=-13!,f=-13) USER MOD Set 3.1: A 665 ASN : amide:sc= -3.65 K(o=-3.5,f=-7.1!) USER MOD Set 3.2: A 690 LYS NZ :NH3+ -145:sc= 0.175 (180deg=0) USER MOD Set 3.3: A 694 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 4.1: A 685 SER OG : rot 180:sc= 0 USER MOD Set 4.2: A 688 GLN :FLIP amide:sc= -1.28 F(o=-5.3,f=-4.7) USER MOD Set 4.3: A 689 HIS :FLIP no HD1:sc= -3.43 F(o=-6.4,f=-4.7) USER MOD Set 5.1: A 663 CYS SG : rot -163:sc= -0.739 USER MOD Set 5.2: A 666 CYS SG : rot 147:sc= 1.19 USER MOD Set 5.3: A 683 CYS SG : rot -23:sc= 1.42 USER MOD Set 5.4: A 687 CYS SG : rot -109:sc= 2.54 USER MOD Single : A 662 SER OG : rot -11:sc= 0.63 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 673 THR OG1 : rot -178:sc= -0.586 USER MOD Single : A 675 SER OG : rot -61:sc= 1.27 USER MOD Single : A 678 ASN : amide:sc= -0.104 X(o=-0.1,f=0) USER MOD Single : A 679 THR OG1 : rot 63:sc= 0.0906 USER MOD Single : A 682 TYR OH : rot 180:sc= -0.361 USER MOD Single : B1104 ASN : amide:sc= -0.101 K(o=-0.1,f=-0.89) USER MOD Single : B1110 SER OG : rot 22:sc= 0.219 USER MOD Single : B1111 SER OG : rot 23:sc= 1.04 USER MOD ----------------------------------------------------------------- ATOM 45 N ASN B1104 -9.056 3.017 8.434 1.00 0.00 N ATOM 46 CA ASN B1104 -7.859 2.449 9.047 1.00 0.00 C ATOM 47 C ASN B1104 -7.496 1.112 8.399 1.00 0.00 C ATOM 48 O ASN B1104 -8.258 0.150 8.481 1.00 0.00 O ATOM 49 CB ASN B1104 -8.074 2.258 10.549 1.00 0.00 C ATOM 50 CG ASN B1104 -8.508 3.538 11.237 1.00 0.00 C ATOM 51 OD1 ASN B1104 -8.461 4.619 10.651 1.00 0.00 O ATOM 52 ND2 ASN B1104 -8.934 3.421 12.491 1.00 0.00 N ATOM 0 HA ASN B1104 -7.035 3.144 8.889 1.00 0.00 H new ATOM 0 HB2 ASN B1104 -8.828 1.488 10.711 1.00 0.00 H new ATOM 0 HB3 ASN B1104 -7.150 1.900 11.003 1.00 0.00 H new ATOM 0 HD21 ASN B1104 -9.238 4.248 13.005 1.00 0.00 H new ATOM 0 HD22 ASN B1104 -8.956 2.505 12.939 1.00 0.00 H new ATOM 59 N PRO B1105 -6.322 1.032 7.745 1.00 0.00 N ATOM 60 CA PRO B1105 -5.869 -0.199 7.086 1.00 0.00 C ATOM 61 C PRO B1105 -5.530 -1.303 8.085 1.00 0.00 C ATOM 62 O PRO B1105 -5.237 -1.031 9.249 1.00 0.00 O ATOM 63 CB PRO B1105 -4.611 0.239 6.332 1.00 0.00 C ATOM 64 CG PRO B1105 -4.121 1.434 7.072 1.00 0.00 C ATOM 65 CD PRO B1105 -5.346 2.129 7.594 1.00 0.00 C ATOM 0 HA PRO B1105 -6.642 -0.621 6.444 1.00 0.00 H new ATOM 0 HB2 PRO B1105 -3.862 -0.553 6.319 1.00 0.00 H new ATOM 0 HB3 PRO B1105 -4.837 0.482 5.294 1.00 0.00 H new ATOM 0 HG2 PRO B1105 -3.460 1.143 7.888 1.00 0.00 H new ATOM 0 HG3 PRO B1105 -3.549 2.091 6.417 1.00 0.00 H new ATOM 0 HD2 PRO B1105 -5.151 2.628 8.544 1.00 0.00 H new ATOM 0 HD3 PRO B1105 -5.702 2.891 6.901 1.00 0.00 H new ATOM 73 N PRO B1106 -5.562 -2.571 7.638 1.00 0.00 N ATOM 74 CA PRO B1106 -5.255 -3.721 8.497 1.00 0.00 C ATOM 75 C PRO B1106 -3.876 -3.606 9.144 1.00 0.00 C ATOM 76 O PRO B1106 -3.105 -2.703 8.824 1.00 0.00 O ATOM 77 CB PRO B1106 -5.296 -4.912 7.534 1.00 0.00 C ATOM 78 CG PRO B1106 -6.150 -4.458 6.401 1.00 0.00 C ATOM 79 CD PRO B1106 -5.901 -2.983 6.264 1.00 0.00 C ATOM 0 HA PRO B1106 -5.956 -3.807 9.327 1.00 0.00 H new ATOM 0 HB2 PRO B1106 -4.296 -5.179 7.193 1.00 0.00 H new ATOM 0 HB3 PRO B1106 -5.715 -5.796 8.016 1.00 0.00 H new ATOM 0 HG2 PRO B1106 -5.892 -4.985 5.482 1.00 0.00 H new ATOM 0 HG3 PRO B1106 -7.203 -4.660 6.600 1.00 0.00 H new ATOM 0 HD2 PRO B1106 -5.088 -2.775 5.569 1.00 0.00 H new ATOM 0 HD3 PRO B1106 -6.781 -2.459 5.892 1.00 0.00 H new ATOM 87 N PRO B1107 -3.547 -4.525 10.070 1.00 0.00 N ATOM 88 CA PRO B1107 -2.255 -4.522 10.764 1.00 0.00 C ATOM 89 C PRO B1107 -1.106 -4.959 9.862 1.00 0.00 C ATOM 90 O PRO B1107 -1.321 -5.592 8.828 1.00 0.00 O ATOM 91 CB PRO B1107 -2.460 -5.532 11.894 1.00 0.00 C ATOM 92 CG PRO B1107 -3.499 -6.465 11.379 1.00 0.00 C ATOM 93 CD PRO B1107 -4.410 -5.638 10.515 1.00 0.00 C ATOM 0 HA PRO B1107 -1.980 -3.524 11.107 1.00 0.00 H new ATOM 0 HB2 PRO B1107 -1.535 -6.059 12.128 1.00 0.00 H new ATOM 0 HB3 PRO B1107 -2.787 -5.041 12.810 1.00 0.00 H new ATOM 0 HG2 PRO B1107 -3.047 -7.274 10.806 1.00 0.00 H new ATOM 0 HG3 PRO B1107 -4.051 -6.925 12.199 1.00 0.00 H new ATOM 0 HD2 PRO B1107 -4.792 -6.212 9.671 1.00 0.00 H new ATOM 0 HD3 PRO B1107 -5.274 -5.277 11.073 1.00 0.00 H new ATOM 101 N LEU B1108 0.115 -4.618 10.262 1.00 0.00 N ATOM 102 CA LEU B1108 1.300 -4.979 9.491 1.00 0.00 C ATOM 103 C LEU B1108 1.945 -6.248 10.044 1.00 0.00 C ATOM 104 O LEU B1108 1.918 -6.495 11.249 1.00 0.00 O ATOM 105 CB LEU B1108 2.313 -3.832 9.506 1.00 0.00 C ATOM 106 CG LEU B1108 1.947 -2.630 8.634 1.00 0.00 C ATOM 107 CD1 LEU B1108 2.991 -1.532 8.774 1.00 0.00 C ATOM 108 CD2 LEU B1108 1.800 -3.050 7.178 1.00 0.00 C ATOM 0 H LEU B1108 0.310 -4.093 11.114 1.00 0.00 H new ATOM 0 HA LEU B1108 0.989 -5.168 8.463 1.00 0.00 H new ATOM 0 HB2 LEU B1108 2.437 -3.491 10.534 1.00 0.00 H new ATOM 0 HB3 LEU B1108 3.279 -4.217 9.179 1.00 0.00 H new ATOM 0 HG LEU B1108 0.989 -2.237 8.974 1.00 0.00 H new ATOM 0 HD11 LEU B1108 2.714 -0.685 8.147 1.00 0.00 H new ATOM 0 HD12 LEU B1108 3.044 -1.211 9.814 1.00 0.00 H new ATOM 0 HD13 LEU B1108 3.963 -1.913 8.462 1.00 0.00 H new ATOM 0 HD21 LEU B1108 1.539 -2.181 6.573 1.00 0.00 H new ATOM 0 HD22 LEU B1108 2.741 -3.470 6.824 1.00 0.00 H new ATOM 0 HD23 LEU B1108 1.014 -3.800 7.093 1.00 0.00 H new ATOM 120 N ILE B1109 2.528 -7.047 9.154 1.00 0.00 N ATOM 121 CA ILE B1109 3.183 -8.288 9.554 1.00 0.00 C ATOM 122 C ILE B1109 4.680 -8.233 9.271 1.00 0.00 C ATOM 123 O ILE B1109 5.097 -8.016 8.134 1.00 0.00 O ATOM 124 CB ILE B1109 2.579 -9.516 8.836 1.00 0.00 C ATOM 125 CG1 ILE B1109 2.056 -9.139 7.451 1.00 0.00 C ATOM 126 CG2 ILE B1109 1.463 -10.121 9.672 1.00 0.00 C ATOM 127 CD1 ILE B1109 1.731 -10.335 6.582 1.00 0.00 C ATOM 0 H ILE B1109 2.560 -6.857 8.152 1.00 0.00 H new ATOM 0 HA ILE B1109 3.018 -8.395 10.626 1.00 0.00 H new ATOM 0 HB ILE B1109 3.369 -10.257 8.712 1.00 0.00 H new ATOM 0 HG12 ILE B1109 1.161 -8.528 7.564 1.00 0.00 H new ATOM 0 HG13 ILE B1109 2.800 -8.524 6.945 1.00 0.00 H new ATOM 0 HG21 ILE B1109 1.047 -10.985 9.153 1.00 0.00 H new ATOM 0 HG22 ILE B1109 1.860 -10.434 10.638 1.00 0.00 H new ATOM 0 HG23 ILE B1109 0.680 -9.379 9.825 1.00 0.00 H new ATOM 0 HD11 ILE B1109 1.365 -9.993 5.614 1.00 0.00 H new ATOM 0 HD12 ILE B1109 2.629 -10.936 6.439 1.00 0.00 H new ATOM 0 HD13 ILE B1109 0.964 -10.939 7.067 1.00 0.00 H new ATOM 139 N SER B1110 5.484 -8.435 10.310 1.00 0.00 N ATOM 140 CA SER B1110 6.936 -8.409 10.164 1.00 0.00 C ATOM 141 C SER B1110 7.459 -9.764 9.701 1.00 0.00 C ATOM 142 O SER B1110 7.145 -10.797 10.291 1.00 0.00 O ATOM 143 CB SER B1110 7.597 -8.020 11.487 1.00 0.00 C ATOM 144 OG SER B1110 7.281 -8.948 12.510 1.00 0.00 O ATOM 0 H SER B1110 5.157 -8.618 11.259 1.00 0.00 H new ATOM 0 HA SER B1110 7.187 -7.664 9.409 1.00 0.00 H new ATOM 0 HB2 SER B1110 8.678 -7.973 11.356 1.00 0.00 H new ATOM 0 HB3 SER B1110 7.268 -7.024 11.782 1.00 0.00 H new ATOM 0 HG SER B1110 7.012 -9.800 12.107 1.00 0.00 H new ATOM 150 N SER B1111 8.260 -9.752 8.641 1.00 0.00 N ATOM 151 CA SER B1111 8.829 -10.981 8.097 1.00 0.00 C ATOM 152 C SER B1111 10.353 -10.931 8.118 1.00 0.00 C ATOM 153 O SER B1111 10.964 -10.070 7.485 1.00 0.00 O ATOM 154 CB SER B1111 8.332 -11.208 6.668 1.00 0.00 C ATOM 155 OG SER B1111 8.882 -10.251 5.779 1.00 0.00 O ATOM 0 H SER B1111 8.530 -8.905 8.141 1.00 0.00 H new ATOM 0 HA SER B1111 8.504 -11.812 8.723 1.00 0.00 H new ATOM 0 HB2 SER B1111 8.603 -12.212 6.340 1.00 0.00 H new ATOM 0 HB3 SER B1111 7.244 -11.148 6.644 1.00 0.00 H new ATOM 0 HG SER B1111 9.709 -9.888 6.160 1.00 0.00 H new ATOM 243 N SER A 662 11.702 -3.456 0.113 1.00 0.00 N ATOM 244 CA SER A 662 11.714 -2.017 -0.117 1.00 0.00 C ATOM 245 C SER A 662 10.396 -1.382 0.315 1.00 0.00 C ATOM 246 O SER A 662 9.319 -1.874 -0.019 1.00 0.00 O ATOM 247 CB SER A 662 11.981 -1.716 -1.593 1.00 0.00 C ATOM 248 OG SER A 662 11.587 -2.802 -2.414 1.00 0.00 O ATOM 0 HA SER A 662 12.515 -1.587 0.484 1.00 0.00 H new ATOM 0 HB2 SER A 662 11.439 -0.818 -1.888 1.00 0.00 H new ATOM 0 HB3 SER A 662 13.041 -1.511 -1.740 1.00 0.00 H new ATOM 0 HG SER A 662 11.389 -3.581 -1.853 1.00 0.00 H new ATOM 254 N CYS A 663 10.491 -0.289 1.065 1.00 0.00 N ATOM 255 CA CYS A 663 9.312 0.416 1.551 1.00 0.00 C ATOM 256 C CYS A 663 8.542 1.056 0.400 1.00 0.00 C ATOM 257 O CYS A 663 9.103 1.815 -0.390 1.00 0.00 O ATOM 258 CB CYS A 663 9.731 1.490 2.552 1.00 0.00 C ATOM 259 SG CYS A 663 8.424 2.007 3.687 1.00 0.00 S ATOM 0 H CYS A 663 11.377 0.129 1.350 1.00 0.00 H new ATOM 0 HA CYS A 663 8.658 -0.306 2.040 1.00 0.00 H new ATOM 0 HB2 CYS A 663 10.574 1.117 3.134 1.00 0.00 H new ATOM 0 HB3 CYS A 663 10.084 2.363 2.003 1.00 0.00 H new ATOM 0 HG CYS A 663 8.749 3.140 4.236 1.00 0.00 H new ATOM 264 N TRP A 664 7.254 0.743 0.311 1.00 0.00 N ATOM 265 CA TRP A 664 6.407 1.286 -0.745 1.00 0.00 C ATOM 266 C TRP A 664 6.296 2.809 -0.651 1.00 0.00 C ATOM 267 O TRP A 664 5.978 3.480 -1.633 1.00 0.00 O ATOM 268 CB TRP A 664 5.011 0.661 -0.681 1.00 0.00 C ATOM 269 CG TRP A 664 4.970 -0.757 -1.163 1.00 0.00 C ATOM 270 CD1 TRP A 664 5.954 -1.696 -1.029 1.00 0.00 C ATOM 271 CD2 TRP A 664 3.893 -1.401 -1.856 1.00 0.00 C ATOM 272 NE1 TRP A 664 5.554 -2.882 -1.595 1.00 0.00 N ATOM 273 CE2 TRP A 664 4.293 -2.727 -2.110 1.00 0.00 C ATOM 274 CE3 TRP A 664 2.627 -0.988 -2.287 1.00 0.00 C ATOM 275 CZ2 TRP A 664 3.476 -3.639 -2.774 1.00 0.00 C ATOM 276 CZ3 TRP A 664 1.817 -1.895 -2.945 1.00 0.00 C ATOM 277 CH2 TRP A 664 2.244 -3.207 -3.183 1.00 0.00 C ATOM 0 H TRP A 664 6.774 0.116 0.957 1.00 0.00 H new ATOM 0 HA TRP A 664 6.873 1.038 -1.699 1.00 0.00 H new ATOM 0 HB2 TRP A 664 4.652 0.698 0.347 1.00 0.00 H new ATOM 0 HB3 TRP A 664 4.325 1.260 -1.280 1.00 0.00 H new ATOM 0 HD1 TRP A 664 6.907 -1.530 -0.548 1.00 0.00 H new ATOM 0 HE1 TRP A 664 6.106 -3.739 -1.627 1.00 0.00 H new ATOM 0 HE3 TRP A 664 2.289 0.022 -2.109 1.00 0.00 H new ATOM 0 HZ2 TRP A 664 3.803 -4.651 -2.959 1.00 0.00 H new ATOM 0 HZ3 TRP A 664 0.838 -1.586 -3.281 1.00 0.00 H new ATOM 0 HH2 TRP A 664 1.588 -3.892 -3.700 1.00 0.00 H new ATOM 288 N ASN A 665 6.551 3.347 0.542 1.00 0.00 N ATOM 289 CA ASN A 665 6.472 4.788 0.771 1.00 0.00 C ATOM 290 C ASN A 665 7.861 5.430 0.792 1.00 0.00 C ATOM 291 O ASN A 665 8.170 6.289 -0.034 1.00 0.00 O ATOM 292 CB ASN A 665 5.748 5.068 2.095 1.00 0.00 C ATOM 293 CG ASN A 665 6.049 6.450 2.654 1.00 0.00 C ATOM 294 OD1 ASN A 665 5.774 7.465 2.014 1.00 0.00 O ATOM 295 ND2 ASN A 665 6.625 6.491 3.849 1.00 0.00 N ATOM 0 H ASN A 665 6.814 2.805 1.365 1.00 0.00 H new ATOM 0 HA ASN A 665 5.911 5.228 -0.053 1.00 0.00 H new ATOM 0 HB2 ASN A 665 4.673 4.969 1.943 1.00 0.00 H new ATOM 0 HB3 ASN A 665 6.037 4.314 2.828 1.00 0.00 H new ATOM 0 HD21 ASN A 665 6.858 7.389 4.272 1.00 0.00 H new ATOM 0 HD22 ASN A 665 6.835 5.624 4.344 1.00 0.00 H new ATOM 302 N CYS A 666 8.687 5.016 1.750 1.00 0.00 N ATOM 303 CA CYS A 666 10.035 5.561 1.888 1.00 0.00 C ATOM 304 C CYS A 666 10.824 5.441 0.586 1.00 0.00 C ATOM 305 O CYS A 666 11.238 6.448 0.012 1.00 0.00 O ATOM 306 CB CYS A 666 10.786 4.857 3.021 1.00 0.00 C ATOM 307 SG CYS A 666 10.256 5.351 4.677 1.00 0.00 S ATOM 0 H CYS A 666 8.447 4.306 2.441 1.00 0.00 H new ATOM 0 HA CYS A 666 9.937 6.620 2.128 1.00 0.00 H new ATOM 0 HB2 CYS A 666 10.655 3.780 2.915 1.00 0.00 H new ATOM 0 HB3 CYS A 666 11.852 5.060 2.917 1.00 0.00 H new ATOM 0 HG CYS A 666 10.356 4.338 5.485 1.00 0.00 H new ATOM 312 N GLY A 667 11.034 4.211 0.125 1.00 0.00 N ATOM 313 CA GLY A 667 11.777 4.003 -1.103 1.00 0.00 C ATOM 314 C GLY A 667 13.196 3.535 -0.846 1.00 0.00 C ATOM 315 O GLY A 667 14.082 3.729 -1.679 1.00 0.00 O ATOM 0 H GLY A 667 10.704 3.359 0.578 1.00 0.00 H new ATOM 0 HA2 GLY A 667 11.260 3.266 -1.717 1.00 0.00 H new ATOM 0 HA3 GLY A 667 11.801 4.932 -1.672 1.00 0.00 H new ATOM 319 N ARG A 668 13.413 2.916 0.312 1.00 0.00 N ATOM 320 CA ARG A 668 14.734 2.419 0.677 1.00 0.00 C ATOM 321 C ARG A 668 14.667 0.958 1.105 1.00 0.00 C ATOM 322 O ARG A 668 15.214 0.080 0.439 1.00 0.00 O ATOM 323 CB ARG A 668 15.328 3.267 1.804 1.00 0.00 C ATOM 324 CG ARG A 668 15.839 4.622 1.343 1.00 0.00 C ATOM 325 CD ARG A 668 17.135 4.497 0.558 1.00 0.00 C ATOM 326 NE ARG A 668 18.257 4.102 1.409 1.00 0.00 N ATOM 327 CZ ARG A 668 18.623 2.840 1.624 1.00 0.00 C ATOM 328 NH1 ARG A 668 17.960 1.839 1.059 1.00 0.00 N ATOM 329 NH2 ARG A 668 19.659 2.577 2.409 1.00 0.00 N ATOM 0 H ARG A 668 12.691 2.747 1.012 1.00 0.00 H new ATOM 0 HA ARG A 668 15.377 2.492 -0.200 1.00 0.00 H new ATOM 0 HB2 ARG A 668 14.570 3.417 2.573 1.00 0.00 H new ATOM 0 HB3 ARG A 668 16.148 2.718 2.267 1.00 0.00 H new ATOM 0 HG2 ARG A 668 15.083 5.104 0.723 1.00 0.00 H new ATOM 0 HG3 ARG A 668 15.999 5.265 2.209 1.00 0.00 H new ATOM 0 HD2 ARG A 668 17.007 3.763 -0.237 1.00 0.00 H new ATOM 0 HD3 ARG A 668 17.362 5.449 0.079 1.00 0.00 H new ATOM 0 HE ARG A 668 18.793 4.840 1.867 1.00 0.00 H new ATOM 0 HH11 ARG A 668 17.162 2.033 0.454 1.00 0.00 H new ATOM 0 HH12 ARG A 668 18.248 0.876 1.230 1.00 0.00 H new ATOM 0 HH21 ARG A 668 20.174 3.341 2.847 1.00 0.00 H new ATOM 0 HH22 ARG A 668 19.941 1.611 2.575 1.00 0.00 H new ATOM 343 N LYS A 669 13.991 0.701 2.221 1.00 0.00 N ATOM 344 CA LYS A 669 13.857 -0.659 2.732 1.00 0.00 C ATOM 345 C LYS A 669 12.634 -0.791 3.640 1.00 0.00 C ATOM 346 O LYS A 669 12.211 0.172 4.279 1.00 0.00 O ATOM 347 CB LYS A 669 15.124 -1.069 3.488 1.00 0.00 C ATOM 348 CG LYS A 669 15.238 -0.464 4.879 1.00 0.00 C ATOM 349 CD LYS A 669 14.516 -1.314 5.914 1.00 0.00 C ATOM 350 CE LYS A 669 13.676 -0.462 6.854 1.00 0.00 C ATOM 351 NZ LYS A 669 14.047 -0.678 8.280 1.00 0.00 N ATOM 0 H LYS A 669 13.529 1.413 2.787 1.00 0.00 H new ATOM 0 HA LYS A 669 13.719 -1.326 1.881 1.00 0.00 H new ATOM 0 HB2 LYS A 669 15.149 -2.155 3.572 1.00 0.00 H new ATOM 0 HB3 LYS A 669 15.995 -0.775 2.903 1.00 0.00 H new ATOM 0 HG2 LYS A 669 16.289 -0.370 5.152 1.00 0.00 H new ATOM 0 HG3 LYS A 669 14.819 0.542 4.875 1.00 0.00 H new ATOM 0 HD2 LYS A 669 13.876 -2.037 5.409 1.00 0.00 H new ATOM 0 HD3 LYS A 669 15.245 -1.882 6.491 1.00 0.00 H new ATOM 0 HE2 LYS A 669 13.803 0.591 6.601 1.00 0.00 H new ATOM 0 HE3 LYS A 669 12.621 -0.698 6.713 1.00 0.00 H new ATOM 0 HZ1 LYS A 669 13.452 -0.080 8.888 1.00 0.00 H new ATOM 0 HZ2 LYS A 669 13.902 -1.677 8.529 1.00 0.00 H new ATOM 0 HZ3 LYS A 669 15.047 -0.428 8.420 1.00 0.00 H new ATOM 365 N ALA A 670 12.077 -1.998 3.690 1.00 0.00 N ATOM 366 CA ALA A 670 10.908 -2.273 4.519 1.00 0.00 C ATOM 367 C ALA A 670 11.000 -3.659 5.153 1.00 0.00 C ATOM 368 O ALA A 670 11.508 -4.597 4.540 1.00 0.00 O ATOM 369 CB ALA A 670 9.636 -2.151 3.694 1.00 0.00 C ATOM 0 H ALA A 670 12.418 -2.803 3.164 1.00 0.00 H new ATOM 0 HA ALA A 670 10.879 -1.536 5.321 1.00 0.00 H new ATOM 0 HB1 ALA A 670 8.772 -2.359 4.325 1.00 0.00 H new ATOM 0 HB2 ALA A 670 9.558 -1.140 3.293 1.00 0.00 H new ATOM 0 HB3 ALA A 670 9.665 -2.866 2.872 1.00 0.00 H new ATOM 375 N SER A 671 10.520 -3.779 6.389 1.00 0.00 N ATOM 376 CA SER A 671 10.564 -5.050 7.109 1.00 0.00 C ATOM 377 C SER A 671 9.166 -5.543 7.483 1.00 0.00 C ATOM 378 O SER A 671 9.014 -6.652 7.995 1.00 0.00 O ATOM 379 CB SER A 671 11.418 -4.911 8.369 1.00 0.00 C ATOM 380 OG SER A 671 12.319 -3.823 8.258 1.00 0.00 O ATOM 0 H SER A 671 10.097 -3.013 6.912 1.00 0.00 H new ATOM 0 HA SER A 671 11.010 -5.788 6.442 1.00 0.00 H new ATOM 0 HB2 SER A 671 10.772 -4.765 9.235 1.00 0.00 H new ATOM 0 HB3 SER A 671 11.975 -5.833 8.538 1.00 0.00 H new ATOM 0 HG SER A 671 12.852 -3.755 9.077 1.00 0.00 H new ATOM 386 N GLU A 672 8.147 -4.726 7.227 1.00 0.00 N ATOM 387 CA GLU A 672 6.773 -5.108 7.546 1.00 0.00 C ATOM 388 C GLU A 672 5.983 -5.373 6.271 1.00 0.00 C ATOM 389 O GLU A 672 6.353 -4.916 5.191 1.00 0.00 O ATOM 390 CB GLU A 672 6.078 -4.023 8.376 1.00 0.00 C ATOM 391 CG GLU A 672 6.998 -3.300 9.349 1.00 0.00 C ATOM 392 CD GLU A 672 7.149 -4.035 10.667 1.00 0.00 C ATOM 393 OE1 GLU A 672 6.588 -5.143 10.799 1.00 0.00 O ATOM 394 OE2 GLU A 672 7.831 -3.502 11.568 1.00 0.00 O ATOM 0 H GLU A 672 8.244 -3.803 6.803 1.00 0.00 H new ATOM 0 HA GLU A 672 6.810 -6.023 8.137 1.00 0.00 H new ATOM 0 HB2 GLU A 672 5.635 -3.292 7.700 1.00 0.00 H new ATOM 0 HB3 GLU A 672 5.260 -4.477 8.935 1.00 0.00 H new ATOM 0 HG2 GLU A 672 7.980 -3.177 8.892 1.00 0.00 H new ATOM 0 HG3 GLU A 672 6.607 -2.300 9.538 1.00 0.00 H new ATOM 401 N THR A 673 4.902 -6.133 6.405 1.00 0.00 N ATOM 402 CA THR A 673 4.067 -6.484 5.264 1.00 0.00 C ATOM 403 C THR A 673 2.587 -6.263 5.565 1.00 0.00 C ATOM 404 O THR A 673 2.111 -6.564 6.657 1.00 0.00 O ATOM 405 CB THR A 673 4.313 -7.944 4.866 1.00 0.00 C ATOM 406 OG1 THR A 673 5.655 -8.127 4.451 1.00 0.00 O ATOM 407 CG2 THR A 673 3.418 -8.422 3.742 1.00 0.00 C ATOM 0 H THR A 673 4.584 -6.518 7.294 1.00 0.00 H new ATOM 0 HA THR A 673 4.339 -5.832 4.434 1.00 0.00 H new ATOM 0 HB THR A 673 4.088 -8.528 5.758 1.00 0.00 H new ATOM 0 HG1 THR A 673 5.787 -9.057 4.172 1.00 0.00 H new ATOM 0 HG21 THR A 673 3.647 -9.463 3.512 1.00 0.00 H new ATOM 0 HG22 THR A 673 2.375 -8.338 4.047 1.00 0.00 H new ATOM 0 HG23 THR A 673 3.587 -7.809 2.856 1.00 0.00 H new ATOM 415 N CYS A 674 1.864 -5.736 4.585 1.00 0.00 N ATOM 416 CA CYS A 674 0.437 -5.485 4.740 1.00 0.00 C ATOM 417 C CYS A 674 -0.323 -6.805 4.837 1.00 0.00 C ATOM 418 O CYS A 674 -0.486 -7.514 3.845 1.00 0.00 O ATOM 419 CB CYS A 674 -0.076 -4.659 3.558 1.00 0.00 C ATOM 420 SG CYS A 674 -1.864 -4.391 3.552 1.00 0.00 S ATOM 0 H CYS A 674 2.242 -5.474 3.675 1.00 0.00 H new ATOM 0 HA CYS A 674 0.272 -4.924 5.660 1.00 0.00 H new ATOM 0 HB2 CYS A 674 0.424 -3.690 3.563 1.00 0.00 H new ATOM 0 HB3 CYS A 674 0.207 -5.159 2.632 1.00 0.00 H new ATOM 0 HG CYS A 674 -2.119 -3.173 3.176 1.00 0.00 H new ATOM 425 N SER A 675 -0.773 -7.136 6.045 1.00 0.00 N ATOM 426 CA SER A 675 -1.505 -8.377 6.284 1.00 0.00 C ATOM 427 C SER A 675 -2.865 -8.388 5.584 1.00 0.00 C ATOM 428 O SER A 675 -3.527 -9.424 5.522 1.00 0.00 O ATOM 429 CB SER A 675 -1.694 -8.598 7.785 1.00 0.00 C ATOM 430 OG SER A 675 -2.640 -7.688 8.319 1.00 0.00 O ATOM 0 H SER A 675 -0.643 -6.560 6.876 1.00 0.00 H new ATOM 0 HA SER A 675 -0.910 -9.189 5.865 1.00 0.00 H new ATOM 0 HB2 SER A 675 -2.026 -9.620 7.966 1.00 0.00 H new ATOM 0 HB3 SER A 675 -0.739 -8.477 8.297 1.00 0.00 H new ATOM 0 HG SER A 675 -2.321 -6.771 8.188 1.00 0.00 H new ATOM 436 N GLY A 676 -3.280 -7.239 5.057 1.00 0.00 N ATOM 437 CA GLY A 676 -4.558 -7.161 4.374 1.00 0.00 C ATOM 438 C GLY A 676 -4.511 -7.787 2.994 1.00 0.00 C ATOM 439 O GLY A 676 -5.362 -8.606 2.649 1.00 0.00 O ATOM 0 H GLY A 676 -2.756 -6.365 5.091 1.00 0.00 H new ATOM 0 HA2 GLY A 676 -5.319 -7.662 4.972 1.00 0.00 H new ATOM 0 HA3 GLY A 676 -4.858 -6.117 4.287 1.00 0.00 H new ATOM 443 N CYS A 677 -3.512 -7.412 2.204 1.00 0.00 N ATOM 444 CA CYS A 677 -3.359 -7.953 0.860 1.00 0.00 C ATOM 445 C CYS A 677 -2.126 -8.854 0.761 1.00 0.00 C ATOM 446 O CYS A 677 -1.946 -9.564 -0.228 1.00 0.00 O ATOM 447 CB CYS A 677 -3.263 -6.821 -0.164 1.00 0.00 C ATOM 448 SG CYS A 677 -1.865 -5.708 0.095 1.00 0.00 S ATOM 0 H CYS A 677 -2.797 -6.736 2.471 1.00 0.00 H new ATOM 0 HA CYS A 677 -4.240 -8.556 0.643 1.00 0.00 H new ATOM 0 HB2 CYS A 677 -3.189 -7.254 -1.162 1.00 0.00 H new ATOM 0 HB3 CYS A 677 -4.185 -6.241 -0.136 1.00 0.00 H new ATOM 0 HG CYS A 677 -1.888 -5.259 1.315 1.00 0.00 H new ATOM 453 N ASN A 678 -1.279 -8.818 1.790 1.00 0.00 N ATOM 454 CA ASN A 678 -0.065 -9.629 1.815 1.00 0.00 C ATOM 455 C ASN A 678 0.853 -9.280 0.645 1.00 0.00 C ATOM 456 O ASN A 678 1.655 -10.104 0.207 1.00 0.00 O ATOM 457 CB ASN A 678 -0.420 -11.116 1.771 1.00 0.00 C ATOM 458 CG ASN A 678 -0.812 -11.657 3.131 1.00 0.00 C ATOM 459 OD1 ASN A 678 -1.964 -12.029 3.357 1.00 0.00 O ATOM 460 ND2 ASN A 678 0.147 -11.705 4.049 1.00 0.00 N ATOM 0 H ASN A 678 -1.413 -8.235 2.616 1.00 0.00 H new ATOM 0 HA ASN A 678 0.464 -9.414 2.743 1.00 0.00 H new ATOM 0 HB2 ASN A 678 -1.241 -11.270 1.071 1.00 0.00 H new ATOM 0 HB3 ASN A 678 0.432 -11.679 1.391 1.00 0.00 H new ATOM 0 HD21 ASN A 678 -0.058 -12.060 4.983 1.00 0.00 H new ATOM 0 HD22 ASN A 678 1.089 -11.387 3.820 1.00 0.00 H new ATOM 467 N THR A 679 0.717 -8.061 0.132 1.00 0.00 N ATOM 468 CA THR A 679 1.524 -7.616 -1.000 1.00 0.00 C ATOM 469 C THR A 679 2.316 -6.352 -0.677 1.00 0.00 C ATOM 470 O THR A 679 3.453 -6.188 -1.121 1.00 0.00 O ATOM 471 CB THR A 679 0.625 -7.367 -2.213 1.00 0.00 C ATOM 472 OG1 THR A 679 -0.027 -8.561 -2.606 1.00 0.00 O ATOM 473 CG2 THR A 679 1.370 -6.832 -3.418 1.00 0.00 C ATOM 0 H THR A 679 0.058 -7.365 0.481 1.00 0.00 H new ATOM 0 HA THR A 679 2.240 -8.407 -1.224 1.00 0.00 H new ATOM 0 HB THR A 679 -0.091 -6.612 -1.888 1.00 0.00 H new ATOM 0 HG1 THR A 679 -0.611 -8.869 -1.881 1.00 0.00 H new ATOM 0 HG21 THR A 679 0.671 -6.679 -4.240 1.00 0.00 H new ATOM 0 HG22 THR A 679 1.842 -5.883 -3.162 1.00 0.00 H new ATOM 0 HG23 THR A 679 2.134 -7.548 -3.720 1.00 0.00 H new ATOM 481 N ALA A 680 1.703 -5.457 0.086 1.00 0.00 N ATOM 482 CA ALA A 680 2.341 -4.199 0.459 1.00 0.00 C ATOM 483 C ALA A 680 3.423 -4.404 1.515 1.00 0.00 C ATOM 484 O ALA A 680 3.383 -5.364 2.285 1.00 0.00 O ATOM 485 CB ALA A 680 1.300 -3.211 0.961 1.00 0.00 C ATOM 0 H ALA A 680 0.762 -5.578 0.460 1.00 0.00 H new ATOM 0 HA ALA A 680 2.821 -3.796 -0.433 1.00 0.00 H new ATOM 0 HB1 ALA A 680 1.788 -2.276 1.236 1.00 0.00 H new ATOM 0 HB2 ALA A 680 0.570 -3.021 0.174 1.00 0.00 H new ATOM 0 HB3 ALA A 680 0.795 -3.627 1.833 1.00 0.00 H new ATOM 491 N ARG A 681 4.384 -3.486 1.545 1.00 0.00 N ATOM 492 CA ARG A 681 5.476 -3.549 2.508 1.00 0.00 C ATOM 493 C ARG A 681 5.778 -2.163 3.069 1.00 0.00 C ATOM 494 O ARG A 681 5.741 -1.169 2.344 1.00 0.00 O ATOM 495 CB ARG A 681 6.730 -4.122 1.846 1.00 0.00 C ATOM 496 CG ARG A 681 6.592 -5.579 1.436 1.00 0.00 C ATOM 497 CD ARG A 681 7.177 -6.509 2.486 1.00 0.00 C ATOM 498 NE ARG A 681 8.583 -6.811 2.226 1.00 0.00 N ATOM 499 CZ ARG A 681 9.227 -7.850 2.751 1.00 0.00 C ATOM 500 NH1 ARG A 681 8.598 -8.688 3.566 1.00 0.00 N ATOM 501 NH2 ARG A 681 10.506 -8.052 2.463 1.00 0.00 N ATOM 0 H ARG A 681 4.428 -2.688 0.911 1.00 0.00 H new ATOM 0 HA ARG A 681 5.173 -4.201 3.327 1.00 0.00 H new ATOM 0 HB2 ARG A 681 6.969 -3.527 0.965 1.00 0.00 H new ATOM 0 HB3 ARG A 681 7.570 -4.025 2.534 1.00 0.00 H new ATOM 0 HG2 ARG A 681 5.539 -5.817 1.283 1.00 0.00 H new ATOM 0 HG3 ARG A 681 7.097 -5.740 0.484 1.00 0.00 H new ATOM 0 HD2 ARG A 681 7.080 -6.051 3.470 1.00 0.00 H new ATOM 0 HD3 ARG A 681 6.605 -7.436 2.508 1.00 0.00 H new ATOM 0 HE ARG A 681 9.101 -6.189 1.606 1.00 0.00 H new ATOM 0 HH11 ARG A 681 7.615 -8.537 3.793 1.00 0.00 H new ATOM 0 HH12 ARG A 681 9.098 -9.483 3.965 1.00 0.00 H new ATOM 0 HH21 ARG A 681 10.996 -7.411 1.839 1.00 0.00 H new ATOM 0 HH22 ARG A 681 11.000 -8.849 2.866 1.00 0.00 H new ATOM 515 N TYR A 682 6.082 -2.102 4.362 1.00 0.00 N ATOM 516 CA TYR A 682 6.395 -0.835 5.015 1.00 0.00 C ATOM 517 C TYR A 682 7.316 -1.061 6.210 1.00 0.00 C ATOM 518 O TYR A 682 7.251 -2.099 6.865 1.00 0.00 O ATOM 519 CB TYR A 682 5.110 -0.135 5.460 1.00 0.00 C ATOM 520 CG TYR A 682 4.231 0.299 4.308 1.00 0.00 C ATOM 521 CD1 TYR A 682 4.521 1.449 3.584 1.00 0.00 C ATOM 522 CD2 TYR A 682 3.115 -0.443 3.943 1.00 0.00 C ATOM 523 CE1 TYR A 682 3.721 1.848 2.529 1.00 0.00 C ATOM 524 CE2 TYR A 682 2.312 -0.051 2.888 1.00 0.00 C ATOM 525 CZ TYR A 682 2.619 1.094 2.186 1.00 0.00 C ATOM 526 OH TYR A 682 1.821 1.488 1.136 1.00 0.00 O ATOM 0 H TYR A 682 6.118 -2.914 4.978 1.00 0.00 H new ATOM 0 HA TYR A 682 6.911 -0.196 4.298 1.00 0.00 H new ATOM 0 HB2 TYR A 682 4.544 -0.807 6.106 1.00 0.00 H new ATOM 0 HB3 TYR A 682 5.370 0.738 6.058 1.00 0.00 H new ATOM 0 HD1 TYR A 682 5.385 2.040 3.849 1.00 0.00 H new ATOM 0 HD2 TYR A 682 2.871 -1.340 4.492 1.00 0.00 H new ATOM 0 HE1 TYR A 682 3.958 2.745 1.977 1.00 0.00 H new ATOM 0 HE2 TYR A 682 1.448 -0.639 2.616 1.00 0.00 H new ATOM 0 HH TYR A 682 1.088 0.848 1.024 1.00 0.00 H new ATOM 536 N CYS A 683 8.174 -0.088 6.492 1.00 0.00 N ATOM 537 CA CYS A 683 9.100 -0.197 7.612 1.00 0.00 C ATOM 538 C CYS A 683 8.503 0.401 8.886 1.00 0.00 C ATOM 539 O CYS A 683 8.970 0.113 9.989 1.00 0.00 O ATOM 540 CB CYS A 683 10.432 0.482 7.277 1.00 0.00 C ATOM 541 SG CYS A 683 10.348 2.285 7.173 1.00 0.00 S ATOM 0 H CYS A 683 8.248 0.781 5.963 1.00 0.00 H new ATOM 0 HA CYS A 683 9.282 -1.257 7.791 1.00 0.00 H new ATOM 0 HB2 CYS A 683 11.166 0.208 8.035 1.00 0.00 H new ATOM 0 HB3 CYS A 683 10.795 0.092 6.326 1.00 0.00 H new ATOM 0 HG CYS A 683 9.124 2.649 6.930 1.00 0.00 H new ATOM 546 N GLY A 684 7.475 1.234 8.735 1.00 0.00 N ATOM 547 CA GLY A 684 6.849 1.848 9.893 1.00 0.00 C ATOM 548 C GLY A 684 5.386 2.184 9.666 1.00 0.00 C ATOM 549 O GLY A 684 4.964 2.422 8.535 1.00 0.00 O ATOM 0 H GLY A 684 7.067 1.493 7.837 1.00 0.00 H new ATOM 0 HA2 GLY A 684 6.934 1.174 10.745 1.00 0.00 H new ATOM 0 HA3 GLY A 684 7.390 2.758 10.152 1.00 0.00 H new ATOM 553 N SER A 685 4.610 2.197 10.750 1.00 0.00 N ATOM 554 CA SER A 685 3.182 2.499 10.677 1.00 0.00 C ATOM 555 C SER A 685 2.921 3.810 9.935 1.00 0.00 C ATOM 556 O SER A 685 1.830 4.026 9.408 1.00 0.00 O ATOM 557 CB SER A 685 2.583 2.563 12.084 1.00 0.00 C ATOM 558 OG SER A 685 1.362 3.282 12.089 1.00 0.00 O ATOM 0 H SER A 685 4.949 2.001 11.692 1.00 0.00 H new ATOM 0 HA SER A 685 2.701 1.697 10.117 1.00 0.00 H new ATOM 0 HB2 SER A 685 2.415 1.553 12.457 1.00 0.00 H new ATOM 0 HB3 SER A 685 3.291 3.039 12.762 1.00 0.00 H new ATOM 0 HG SER A 685 1.000 3.306 13.000 1.00 0.00 H new ATOM 564 N PHE A 686 3.923 4.682 9.891 1.00 0.00 N ATOM 565 CA PHE A 686 3.786 5.960 9.201 1.00 0.00 C ATOM 566 C PHE A 686 3.851 5.753 7.690 1.00 0.00 C ATOM 567 O PHE A 686 3.105 6.372 6.932 1.00 0.00 O ATOM 568 CB PHE A 686 4.885 6.928 9.649 1.00 0.00 C ATOM 569 CG PHE A 686 4.912 8.217 8.876 1.00 0.00 C ATOM 570 CD1 PHE A 686 5.573 8.296 7.660 1.00 0.00 C ATOM 571 CD2 PHE A 686 4.278 9.348 9.365 1.00 0.00 C ATOM 572 CE1 PHE A 686 5.600 9.479 6.946 1.00 0.00 C ATOM 573 CE2 PHE A 686 4.303 10.534 8.656 1.00 0.00 C ATOM 574 CZ PHE A 686 4.964 10.599 7.445 1.00 0.00 C ATOM 0 H PHE A 686 4.834 4.529 10.323 1.00 0.00 H new ATOM 0 HA PHE A 686 2.817 6.390 9.455 1.00 0.00 H new ATOM 0 HB2 PHE A 686 4.749 7.153 10.707 1.00 0.00 H new ATOM 0 HB3 PHE A 686 5.852 6.436 9.550 1.00 0.00 H new ATOM 0 HD1 PHE A 686 6.073 7.423 7.266 1.00 0.00 H new ATOM 0 HD2 PHE A 686 3.759 9.302 10.311 1.00 0.00 H new ATOM 0 HE1 PHE A 686 6.118 9.528 5.999 1.00 0.00 H new ATOM 0 HE2 PHE A 686 3.806 11.409 9.048 1.00 0.00 H new ATOM 0 HZ PHE A 686 4.984 11.525 6.889 1.00 0.00 H new ATOM 584 N CYS A 687 4.761 4.884 7.266 1.00 0.00 N ATOM 585 CA CYS A 687 4.949 4.592 5.849 1.00 0.00 C ATOM 586 C CYS A 687 3.708 3.954 5.238 1.00 0.00 C ATOM 587 O CYS A 687 3.274 4.338 4.151 1.00 0.00 O ATOM 588 CB CYS A 687 6.157 3.677 5.665 1.00 0.00 C ATOM 589 SG CYS A 687 7.620 4.215 6.580 1.00 0.00 S ATOM 0 H CYS A 687 5.384 4.367 7.887 1.00 0.00 H new ATOM 0 HA CYS A 687 5.124 5.535 5.331 1.00 0.00 H new ATOM 0 HB2 CYS A 687 5.890 2.669 5.983 1.00 0.00 H new ATOM 0 HB3 CYS A 687 6.402 3.622 4.604 1.00 0.00 H new ATOM 0 HG CYS A 687 8.516 4.654 5.747 1.00 0.00 H new ATOM 594 N GLN A 688 3.136 2.981 5.936 1.00 0.00 N ATOM 595 CA GLN A 688 1.944 2.299 5.448 1.00 0.00 C ATOM 596 C GLN A 688 0.788 3.282 5.300 1.00 0.00 C ATOM 597 O GLN A 688 0.070 3.262 4.301 1.00 0.00 O ATOM 598 CB GLN A 688 1.561 1.148 6.376 1.00 0.00 C ATOM 599 CG GLN A 688 1.555 1.521 7.848 1.00 0.00 C ATOM 600 CD GLN A 688 0.154 1.642 8.407 1.00 0.00 C ATOM 601 OE1 GLN A 688 -0.714 0.715 8.023 1.00 0.00 O flip ATOM 602 NE2 GLN A 688 -0.143 2.552 9.178 1.00 0.00 N flip ATOM 0 H GLN A 688 3.476 2.647 6.838 1.00 0.00 H new ATOM 0 HA GLN A 688 2.166 1.882 4.466 1.00 0.00 H new ATOM 0 HB2 GLN A 688 0.571 0.785 6.099 1.00 0.00 H new ATOM 0 HB3 GLN A 688 2.257 0.324 6.223 1.00 0.00 H new ATOM 0 HG2 GLN A 688 2.105 0.768 8.413 1.00 0.00 H new ATOM 0 HG3 GLN A 688 2.080 2.467 7.982 1.00 0.00 H new ATOM 0 HE21 GLN A 688 0.558 3.243 9.446 1.00 0.00 H new ATOM 0 HE22 GLN A 688 -1.090 2.616 9.550 1.00 0.00 H new ATOM 611 N HIS A 689 0.617 4.148 6.293 1.00 0.00 N ATOM 612 CA HIS A 689 -0.446 5.145 6.262 1.00 0.00 C ATOM 613 C HIS A 689 -0.185 6.195 5.184 1.00 0.00 C ATOM 614 O HIS A 689 -1.113 6.671 4.531 1.00 0.00 O ATOM 615 CB HIS A 689 -0.578 5.822 7.628 1.00 0.00 C ATOM 616 CG HIS A 689 -1.594 5.171 8.511 1.00 0.00 C ATOM 617 ND1 HIS A 689 -2.271 4.009 8.367 1.00 0.00 N flip ATOM 618 CD2 HIS A 689 -2.020 5.717 9.703 1.00 0.00 C flip ATOM 619 CE1 HIS A 689 -3.086 3.874 9.463 1.00 0.00 C flip ATOM 620 NE2 HIS A 689 -2.916 4.917 10.255 1.00 0.00 N flip ATOM 0 H HIS A 689 1.201 4.179 7.129 1.00 0.00 H new ATOM 0 HA HIS A 689 -1.379 4.634 6.023 1.00 0.00 H new ATOM 0 HB2 HIS A 689 0.390 5.809 8.128 1.00 0.00 H new ATOM 0 HB3 HIS A 689 -0.848 6.868 7.484 1.00 0.00 H new ATOM 0 HD2 HIS A 689 -1.676 6.652 10.120 1.00 0.00 H new ATOM 0 HE1 HIS A 689 -3.758 3.049 9.648 1.00 0.00 H new ATOM 0 HE2 HIS A 689 -3.394 5.078 11.141 1.00 0.00 H new ATOM 629 N LYS A 690 1.083 6.552 5.008 1.00 0.00 N ATOM 630 CA LYS A 690 1.469 7.550 4.013 1.00 0.00 C ATOM 631 C LYS A 690 1.012 7.142 2.614 1.00 0.00 C ATOM 632 O LYS A 690 0.348 7.907 1.915 1.00 0.00 O ATOM 633 CB LYS A 690 2.988 7.739 4.025 1.00 0.00 C ATOM 634 CG LYS A 690 3.447 9.111 3.551 1.00 0.00 C ATOM 635 CD LYS A 690 2.846 9.476 2.200 1.00 0.00 C ATOM 636 CE LYS A 690 3.233 8.477 1.117 1.00 0.00 C ATOM 637 NZ LYS A 690 4.216 9.051 0.157 1.00 0.00 N ATOM 0 H LYS A 690 1.862 6.166 5.541 1.00 0.00 H new ATOM 0 HA LYS A 690 0.981 8.490 4.271 1.00 0.00 H new ATOM 0 HB2 LYS A 690 3.356 7.574 5.038 1.00 0.00 H new ATOM 0 HB3 LYS A 690 3.443 6.977 3.393 1.00 0.00 H new ATOM 0 HG2 LYS A 690 3.166 9.863 4.288 1.00 0.00 H new ATOM 0 HG3 LYS A 690 4.535 9.125 3.480 1.00 0.00 H new ATOM 0 HD2 LYS A 690 1.760 9.517 2.285 1.00 0.00 H new ATOM 0 HD3 LYS A 690 3.181 10.472 1.911 1.00 0.00 H new ATOM 0 HE2 LYS A 690 3.656 7.585 1.580 1.00 0.00 H new ATOM 0 HE3 LYS A 690 2.340 8.163 0.577 1.00 0.00 H new ATOM 0 HZ1 LYS A 690 4.029 8.678 -0.796 1.00 0.00 H new ATOM 0 HZ2 LYS A 690 4.127 10.087 0.147 1.00 0.00 H new ATOM 0 HZ3 LYS A 690 5.179 8.789 0.449 1.00 0.00 H new ATOM 651 N ASP A 691 1.366 5.925 2.221 1.00 0.00 N ATOM 652 CA ASP A 691 0.986 5.410 0.910 1.00 0.00 C ATOM 653 C ASP A 691 -0.413 4.799 0.946 1.00 0.00 C ATOM 654 O ASP A 691 -0.976 4.462 -0.095 1.00 0.00 O ATOM 655 CB ASP A 691 1.996 4.365 0.433 1.00 0.00 C ATOM 656 CG ASP A 691 3.131 4.975 -0.365 1.00 0.00 C ATOM 657 OD1 ASP A 691 3.759 5.933 0.131 1.00 0.00 O ATOM 658 OD2 ASP A 691 3.393 4.495 -1.488 1.00 0.00 O ATOM 0 H ASP A 691 1.914 5.278 2.788 1.00 0.00 H new ATOM 0 HA ASP A 691 0.981 6.246 0.211 1.00 0.00 H new ATOM 0 HB2 ASP A 691 2.405 3.839 1.296 1.00 0.00 H new ATOM 0 HB3 ASP A 691 1.484 3.623 -0.179 1.00 0.00 H new ATOM 663 N TRP A 692 -0.965 4.646 2.149 1.00 0.00 N ATOM 664 CA TRP A 692 -2.293 4.065 2.319 1.00 0.00 C ATOM 665 C TRP A 692 -3.299 4.647 1.328 1.00 0.00 C ATOM 666 O TRP A 692 -4.092 3.912 0.743 1.00 0.00 O ATOM 667 CB TRP A 692 -2.784 4.276 3.753 1.00 0.00 C ATOM 668 CG TRP A 692 -4.147 3.707 4.008 1.00 0.00 C ATOM 669 CD1 TRP A 692 -5.175 4.310 4.676 1.00 0.00 C ATOM 670 CD2 TRP A 692 -4.633 2.421 3.600 1.00 0.00 C ATOM 671 NE1 TRP A 692 -6.268 3.479 4.707 1.00 0.00 N ATOM 672 CE2 TRP A 692 -5.961 2.315 4.053 1.00 0.00 C ATOM 673 CE3 TRP A 692 -4.076 1.350 2.894 1.00 0.00 C ATOM 674 CZ2 TRP A 692 -6.739 1.182 3.824 1.00 0.00 C ATOM 675 CZ3 TRP A 692 -4.849 0.227 2.668 1.00 0.00 C ATOM 676 CH2 TRP A 692 -6.169 0.152 3.131 1.00 0.00 C ATOM 0 H TRP A 692 -0.511 4.917 3.021 1.00 0.00 H new ATOM 0 HA TRP A 692 -2.212 2.997 2.119 1.00 0.00 H new ATOM 0 HB2 TRP A 692 -2.074 3.820 4.443 1.00 0.00 H new ATOM 0 HB3 TRP A 692 -2.798 5.344 3.970 1.00 0.00 H new ATOM 0 HD1 TRP A 692 -5.134 5.296 5.115 1.00 0.00 H new ATOM 0 HE1 TRP A 692 -7.163 3.694 5.146 1.00 0.00 H new ATOM 0 HE3 TRP A 692 -3.060 1.400 2.532 1.00 0.00 H new ATOM 0 HZ2 TRP A 692 -7.756 1.120 4.182 1.00 0.00 H new ATOM 0 HZ3 TRP A 692 -4.428 -0.607 2.125 1.00 0.00 H new ATOM 0 HH2 TRP A 692 -6.748 -0.739 2.936 1.00 0.00 H new ATOM 687 N GLU A 693 -3.274 5.967 1.148 1.00 0.00 N ATOM 688 CA GLU A 693 -4.200 6.632 0.236 1.00 0.00 C ATOM 689 C GLU A 693 -4.163 5.997 -1.154 1.00 0.00 C ATOM 690 O GLU A 693 -5.202 5.807 -1.786 1.00 0.00 O ATOM 691 CB GLU A 693 -3.883 8.132 0.155 1.00 0.00 C ATOM 692 CG GLU A 693 -3.269 8.578 -1.166 1.00 0.00 C ATOM 693 CD GLU A 693 -2.969 10.063 -1.199 1.00 0.00 C ATOM 694 OE1 GLU A 693 -3.918 10.857 -1.370 1.00 0.00 O ATOM 695 OE2 GLU A 693 -1.785 10.433 -1.055 1.00 0.00 O ATOM 0 H GLU A 693 -2.624 6.595 1.621 1.00 0.00 H new ATOM 0 HA GLU A 693 -5.209 6.508 0.630 1.00 0.00 H new ATOM 0 HB2 GLU A 693 -4.802 8.694 0.322 1.00 0.00 H new ATOM 0 HB3 GLU A 693 -3.200 8.390 0.964 1.00 0.00 H new ATOM 0 HG2 GLU A 693 -2.348 8.021 -1.340 1.00 0.00 H new ATOM 0 HG3 GLU A 693 -3.950 8.331 -1.980 1.00 0.00 H new ATOM 702 N LYS A 694 -2.964 5.671 -1.624 1.00 0.00 N ATOM 703 CA LYS A 694 -2.800 5.059 -2.936 1.00 0.00 C ATOM 704 C LYS A 694 -2.933 3.540 -2.858 1.00 0.00 C ATOM 705 O LYS A 694 -3.630 2.925 -3.664 1.00 0.00 O ATOM 706 CB LYS A 694 -1.438 5.429 -3.527 1.00 0.00 C ATOM 707 CG LYS A 694 -1.319 6.895 -3.912 1.00 0.00 C ATOM 708 CD LYS A 694 0.134 7.304 -4.102 1.00 0.00 C ATOM 709 CE LYS A 694 0.937 7.118 -2.825 1.00 0.00 C ATOM 710 NZ LYS A 694 2.238 7.839 -2.877 1.00 0.00 N ATOM 0 H LYS A 694 -2.092 5.820 -1.116 1.00 0.00 H new ATOM 0 HA LYS A 694 -3.590 5.440 -3.583 1.00 0.00 H new ATOM 0 HB2 LYS A 694 -0.660 5.188 -2.803 1.00 0.00 H new ATOM 0 HB3 LYS A 694 -1.255 4.815 -4.408 1.00 0.00 H new ATOM 0 HG2 LYS A 694 -1.873 7.077 -4.833 1.00 0.00 H new ATOM 0 HG3 LYS A 694 -1.774 7.514 -3.139 1.00 0.00 H new ATOM 0 HD2 LYS A 694 0.578 6.711 -4.902 1.00 0.00 H new ATOM 0 HD3 LYS A 694 0.182 8.347 -4.414 1.00 0.00 H new ATOM 0 HE2 LYS A 694 0.356 7.478 -1.976 1.00 0.00 H new ATOM 0 HE3 LYS A 694 1.117 6.056 -2.661 1.00 0.00 H new ATOM 0 HZ1 LYS A 694 2.755 7.687 -1.988 1.00 0.00 H new ATOM 0 HZ2 LYS A 694 2.803 7.478 -3.672 1.00 0.00 H new ATOM 0 HZ3 LYS A 694 2.066 8.856 -3.008 1.00 0.00 H new ATOM 724 N HIS A 695 -2.237 2.943 -1.896 1.00 0.00 N ATOM 725 CA HIS A 695 -2.251 1.494 -1.726 1.00 0.00 C ATOM 726 C HIS A 695 -3.662 0.948 -1.516 1.00 0.00 C ATOM 727 O HIS A 695 -4.023 -0.080 -2.090 1.00 0.00 O ATOM 728 CB HIS A 695 -1.364 1.090 -0.548 1.00 0.00 C ATOM 729 CG HIS A 695 -1.327 -0.388 -0.325 1.00 0.00 C ATOM 730 ND1 HIS A 695 -1.067 -1.304 -1.318 1.00 0.00 N ATOM 731 CD2 HIS A 695 -1.544 -1.109 0.803 1.00 0.00 C ATOM 732 CE1 HIS A 695 -1.135 -2.526 -0.779 1.00 0.00 C ATOM 733 NE2 HIS A 695 -1.422 -2.464 0.509 1.00 0.00 N ATOM 0 H HIS A 695 -1.656 3.441 -1.222 1.00 0.00 H new ATOM 0 HA HIS A 695 -1.862 1.061 -2.648 1.00 0.00 H new ATOM 0 HB2 HIS A 695 -0.350 1.451 -0.723 1.00 0.00 H new ATOM 0 HB3 HIS A 695 -1.725 1.580 0.356 1.00 0.00 H new ATOM 0 HD2 HIS A 695 -1.775 -0.697 1.774 1.00 0.00 H new ATOM 0 HE1 HIS A 695 -0.976 -3.444 -1.325 1.00 0.00 H new ATOM 0 HE2 HIS A 695 -1.531 -3.247 1.154 1.00 0.00 H new ATOM 741 N HIS A 696 -4.453 1.616 -0.685 1.00 0.00 N ATOM 742 CA HIS A 696 -5.813 1.176 -0.392 1.00 0.00 C ATOM 743 C HIS A 696 -6.643 0.991 -1.659 1.00 0.00 C ATOM 744 O HIS A 696 -7.538 0.147 -1.694 1.00 0.00 O ATOM 745 CB HIS A 696 -6.512 2.106 0.607 1.00 0.00 C ATOM 746 CG HIS A 696 -6.974 3.415 0.050 1.00 0.00 C ATOM 747 ND1 HIS A 696 -6.677 4.677 0.427 1.00 0.00 N flip ATOM 748 CD2 HIS A 696 -7.874 3.529 -0.988 1.00 0.00 C flip ATOM 749 CE1 HIS A 696 -7.393 5.524 -0.378 1.00 0.00 C flip ATOM 750 NE2 HIS A 696 -8.108 4.809 -1.222 1.00 0.00 N flip ATOM 0 H HIS A 696 -4.175 2.469 -0.200 1.00 0.00 H new ATOM 0 HA HIS A 696 -5.729 0.197 0.080 1.00 0.00 H new ATOM 0 HB2 HIS A 696 -7.373 1.583 1.023 1.00 0.00 H new ATOM 0 HB3 HIS A 696 -5.829 2.303 1.433 1.00 0.00 H new ATOM 0 HD1 HIS A 696 -6.038 4.950 1.173 1.00 0.00 H new ATOM 0 HD2 HIS A 696 -8.318 2.704 -1.525 1.00 0.00 H new ATOM 0 HE1 HIS A 696 -7.374 6.603 -0.328 1.00 0.00 H new ATOM 759 N HIS A 697 -6.339 1.750 -2.712 1.00 0.00 N ATOM 760 CA HIS A 697 -7.065 1.607 -3.970 1.00 0.00 C ATOM 761 C HIS A 697 -6.901 0.189 -4.512 1.00 0.00 C ATOM 762 O HIS A 697 -7.755 -0.308 -5.246 1.00 0.00 O ATOM 763 CB HIS A 697 -6.543 2.594 -5.021 1.00 0.00 C ATOM 764 CG HIS A 697 -6.644 4.037 -4.637 1.00 0.00 C ATOM 765 ND1 HIS A 697 -7.789 4.609 -4.126 1.00 0.00 N ATOM 766 CD2 HIS A 697 -5.732 5.034 -4.719 1.00 0.00 C ATOM 767 CE1 HIS A 697 -7.577 5.897 -3.912 1.00 0.00 C ATOM 768 NE2 HIS A 697 -6.337 6.179 -4.263 1.00 0.00 N ATOM 0 H HIS A 697 -5.606 2.459 -2.719 1.00 0.00 H new ATOM 0 HA HIS A 697 -8.116 1.815 -3.772 1.00 0.00 H new ATOM 0 HB2 HIS A 697 -5.499 2.361 -5.230 1.00 0.00 H new ATOM 0 HB3 HIS A 697 -7.095 2.440 -5.948 1.00 0.00 H new ATOM 0 HD2 HIS A 697 -4.717 4.945 -5.077 1.00 0.00 H new ATOM 0 HE1 HIS A 697 -8.297 6.599 -3.517 1.00 0.00 H new ATOM 0 HE2 HIS A 697 -5.899 7.098 -4.205 1.00 0.00 H new ATOM 777 N ILE A 698 -5.784 -0.450 -4.165 1.00 0.00 N ATOM 778 CA ILE A 698 -5.497 -1.802 -4.639 1.00 0.00 C ATOM 779 C ILE A 698 -5.797 -2.850 -3.574 1.00 0.00 C ATOM 780 O ILE A 698 -6.489 -3.833 -3.838 1.00 0.00 O ATOM 781 CB ILE A 698 -4.022 -1.973 -5.079 1.00 0.00 C ATOM 782 CG1 ILE A 698 -3.371 -0.627 -5.422 1.00 0.00 C ATOM 783 CG2 ILE A 698 -3.936 -2.920 -6.266 1.00 0.00 C ATOM 784 CD1 ILE A 698 -2.096 -0.363 -4.651 1.00 0.00 C ATOM 0 H ILE A 698 -5.065 -0.054 -3.559 1.00 0.00 H new ATOM 0 HA ILE A 698 -6.148 -1.950 -5.500 1.00 0.00 H new ATOM 0 HB ILE A 698 -3.472 -2.399 -4.240 1.00 0.00 H new ATOM 0 HG12 ILE A 698 -3.154 -0.598 -6.490 1.00 0.00 H new ATOM 0 HG13 ILE A 698 -4.082 0.174 -5.220 1.00 0.00 H new ATOM 0 HG21 ILE A 698 -2.894 -3.033 -6.567 1.00 0.00 H new ATOM 0 HG22 ILE A 698 -4.340 -3.893 -5.985 1.00 0.00 H new ATOM 0 HG23 ILE A 698 -4.512 -2.514 -7.098 1.00 0.00 H new ATOM 0 HD11 ILE A 698 -1.689 0.605 -4.942 1.00 0.00 H new ATOM 0 HD12 ILE A 698 -2.311 -0.360 -3.582 1.00 0.00 H new ATOM 0 HD13 ILE A 698 -1.369 -1.144 -4.872 1.00 0.00 H new ATOM 796 N CYS A 699 -5.258 -2.639 -2.375 1.00 0.00 N ATOM 797 CA CYS A 699 -5.439 -3.560 -1.251 1.00 0.00 C ATOM 798 C CYS A 699 -6.842 -4.162 -1.217 1.00 0.00 C ATOM 799 O CYS A 699 -7.794 -3.585 -1.742 1.00 0.00 O ATOM 800 CB CYS A 699 -5.162 -2.835 0.067 1.00 0.00 C ATOM 801 SG CYS A 699 -4.859 -3.939 1.466 1.00 0.00 S ATOM 0 H CYS A 699 -4.684 -1.826 -2.154 1.00 0.00 H new ATOM 0 HA CYS A 699 -4.731 -4.378 -1.385 1.00 0.00 H new ATOM 0 HB2 CYS A 699 -4.297 -2.185 -0.063 1.00 0.00 H new ATOM 0 HB3 CYS A 699 -6.011 -2.193 0.302 1.00 0.00 H new ATOM 0 HG CYS A 699 -3.777 -4.626 1.250 1.00 0.00 H new