USER MOD reduce.3.24.130724 H: found=0, std=0, add=327, rem=0, adj=17 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= 1.08 USER MOD Set 1.2: A 677 CYS SG : rot -49:sc= 1.58 USER MOD Set 1.3: A 695 HIS : no HD1:sc= -7.64! C(o=-4.9!,f=-9.1!) USER MOD Set 1.4: A 699 CYS SG : rot 27:sc= 0.0487 USER MOD Set 2.1: A 696 HIS : no HD1:sc= -10.9! C(o=-18!,f=-14!) USER MOD Set 2.2: A 697 HIS : no HD1:sc= -7.09! K(o=-18!,f=-14) USER MOD Set 3.1: A 665 ASN : amide:sc= -3.56 K(o=-3.6,f=-4.1!) USER MOD Set 3.2: A 690 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 : amide:sc= -4.25! K(o=-7!,f=-3.5) USER MOD Set 4.3: A 689 HIS : no HE2:sc= -2.71 K(o=-7,f=-3.5) USER MOD Set 5.1: A 669 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 5.2: A 671 SER OG : rot 180:sc= 0 USER MOD Set 6.1: A 663 CYS SG : rot -162:sc= -0.501 USER MOD Set 6.2: A 666 CYS SG : rot 148:sc= 1.2 USER MOD Set 6.3: A 683 CYS SG : rot -25:sc= 1.4 USER MOD Set 6.4: A 687 CYS SG : rot -110:sc= 2.54 USER MOD Single : A 662 SER OG : rot -12:sc= 0.625 USER MOD Single : A 673 THR OG1 : rot 80:sc= -0.652 USER MOD Single : A 675 SER OG : rot -59:sc= 0.941 USER MOD Single : A 678 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 679 THR OG1 : rot 63:sc= 0.0742 USER MOD Single : A 682 TYR OH : rot 180:sc= -0.521 USER MOD Single : A 694 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B1104 ASN : amide:sc= 0.0177 X(o=0.018,f=0) USER MOD Single : B1110 SER OG : rot 23:sc= 0.19 USER MOD Single : B1111 SER OG : rot 37:sc= 0.536 USER MOD ----------------------------------------------------------------- ATOM 45 N ASN B1104 -9.214 3.174 8.450 1.00 0.00 N ATOM 46 CA ASN B1104 -8.095 2.546 9.142 1.00 0.00 C ATOM 47 C ASN B1104 -7.663 1.262 8.434 1.00 0.00 C ATOM 48 O ASN B1104 -8.406 0.282 8.408 1.00 0.00 O ATOM 49 CB ASN B1104 -8.478 2.235 10.588 1.00 0.00 C ATOM 50 CG ASN B1104 -8.253 3.416 11.513 1.00 0.00 C ATOM 51 OD1 ASN B1104 -7.436 3.353 12.432 1.00 0.00 O ATOM 52 ND2 ASN B1104 -8.980 4.502 11.274 1.00 0.00 N ATOM 0 HA ASN B1104 -7.258 3.244 9.132 1.00 0.00 H new ATOM 0 HB2 ASN B1104 -9.527 1.941 10.628 1.00 0.00 H new ATOM 0 HB3 ASN B1104 -7.894 1.385 10.941 1.00 0.00 H new ATOM 0 HD21 ASN B1104 -8.873 5.328 11.863 1.00 0.00 H new ATOM 0 HD22 ASN B1104 -9.646 4.510 10.501 1.00 0.00 H new ATOM 59 N PRO B1105 -6.450 1.247 7.848 1.00 0.00 N ATOM 60 CA PRO B1105 -5.933 0.069 7.143 1.00 0.00 C ATOM 61 C PRO B1105 -5.710 -1.115 8.078 1.00 0.00 C ATOM 62 O PRO B1105 -5.817 -0.984 9.298 1.00 0.00 O ATOM 63 CB PRO B1105 -4.597 0.547 6.563 1.00 0.00 C ATOM 64 CG PRO B1105 -4.208 1.716 7.398 1.00 0.00 C ATOM 65 CD PRO B1105 -5.493 2.367 7.827 1.00 0.00 C ATOM 0 HA PRO B1105 -6.634 -0.288 6.389 1.00 0.00 H new ATOM 0 HB2 PRO B1105 -3.843 -0.239 6.610 1.00 0.00 H new ATOM 0 HB3 PRO B1105 -4.700 0.828 5.515 1.00 0.00 H new ATOM 0 HG2 PRO B1105 -3.623 1.401 8.262 1.00 0.00 H new ATOM 0 HG3 PRO B1105 -3.589 2.411 6.831 1.00 0.00 H new ATOM 0 HD2 PRO B1105 -5.399 2.835 8.807 1.00 0.00 H new ATOM 0 HD3 PRO B1105 -5.801 3.146 7.130 1.00 0.00 H new ATOM 73 N PRO B1106 -5.395 -2.293 7.515 1.00 0.00 N ATOM 74 CA PRO B1106 -5.154 -3.506 8.301 1.00 0.00 C ATOM 75 C PRO B1106 -3.801 -3.479 9.008 1.00 0.00 C ATOM 76 O PRO B1106 -2.973 -2.606 8.745 1.00 0.00 O ATOM 77 CB PRO B1106 -5.187 -4.614 7.250 1.00 0.00 C ATOM 78 CG PRO B1106 -4.743 -3.951 5.992 1.00 0.00 C ATOM 79 CD PRO B1106 -5.247 -2.534 6.067 1.00 0.00 C ATOM 0 HA PRO B1106 -5.887 -3.632 9.098 1.00 0.00 H new ATOM 0 HB2 PRO B1106 -4.525 -5.436 7.520 1.00 0.00 H new ATOM 0 HB3 PRO B1106 -6.188 -5.032 7.146 1.00 0.00 H new ATOM 0 HG2 PRO B1106 -3.657 -3.974 5.901 1.00 0.00 H new ATOM 0 HG3 PRO B1106 -5.147 -4.463 5.118 1.00 0.00 H new ATOM 0 HD2 PRO B1106 -4.544 -1.834 5.614 1.00 0.00 H new ATOM 0 HD3 PRO B1106 -6.195 -2.418 5.542 1.00 0.00 H new ATOM 87 N PRO B1107 -3.558 -4.438 9.917 1.00 0.00 N ATOM 88 CA PRO B1107 -2.297 -4.518 10.660 1.00 0.00 C ATOM 89 C PRO B1107 -1.133 -4.956 9.779 1.00 0.00 C ATOM 90 O PRO B1107 -1.331 -5.596 8.746 1.00 0.00 O ATOM 91 CB PRO B1107 -2.584 -5.572 11.731 1.00 0.00 C ATOM 92 CG PRO B1107 -3.649 -6.429 11.141 1.00 0.00 C ATOM 93 CD PRO B1107 -4.492 -5.517 10.291 1.00 0.00 C ATOM 0 HA PRO B1107 -1.999 -3.551 11.064 1.00 0.00 H new ATOM 0 HB2 PRO B1107 -1.692 -6.153 11.964 1.00 0.00 H new ATOM 0 HB3 PRO B1107 -2.916 -5.111 12.661 1.00 0.00 H new ATOM 0 HG2 PRO B1107 -3.217 -7.231 10.543 1.00 0.00 H new ATOM 0 HG3 PRO B1107 -4.248 -6.900 11.921 1.00 0.00 H new ATOM 0 HD2 PRO B1107 -4.882 -6.033 9.414 1.00 0.00 H new ATOM 0 HD3 PRO B1107 -5.350 -5.133 10.843 1.00 0.00 H new ATOM 101 N LEU B1108 0.081 -4.609 10.194 1.00 0.00 N ATOM 102 CA LEU B1108 1.276 -4.968 9.440 1.00 0.00 C ATOM 103 C LEU B1108 1.910 -6.239 9.997 1.00 0.00 C ATOM 104 O LEU B1108 1.877 -6.484 11.203 1.00 0.00 O ATOM 105 CB LEU B1108 2.290 -3.823 9.474 1.00 0.00 C ATOM 106 CG LEU B1108 1.974 -2.648 8.546 1.00 0.00 C ATOM 107 CD1 LEU B1108 2.896 -1.475 8.838 1.00 0.00 C ATOM 108 CD2 LEU B1108 2.092 -3.073 7.090 1.00 0.00 C ATOM 0 H LEU B1108 0.263 -4.080 11.047 1.00 0.00 H new ATOM 0 HA LEU B1108 0.981 -5.153 8.407 1.00 0.00 H new ATOM 0 HB2 LEU B1108 2.360 -3.450 10.496 1.00 0.00 H new ATOM 0 HB3 LEU B1108 3.271 -4.219 9.212 1.00 0.00 H new ATOM 0 HG LEU B1108 0.947 -2.330 8.729 1.00 0.00 H new ATOM 0 HD11 LEU B1108 2.657 -0.649 8.169 1.00 0.00 H new ATOM 0 HD12 LEU B1108 2.762 -1.155 9.871 1.00 0.00 H new ATOM 0 HD13 LEU B1108 3.931 -1.779 8.684 1.00 0.00 H new ATOM 0 HD21 LEU B1108 1.864 -2.225 6.444 1.00 0.00 H new ATOM 0 HD22 LEU B1108 3.107 -3.417 6.893 1.00 0.00 H new ATOM 0 HD23 LEU B1108 1.389 -3.882 6.889 1.00 0.00 H new ATOM 120 N ILE B1109 2.489 -7.045 9.111 1.00 0.00 N ATOM 121 CA ILE B1109 3.135 -8.289 9.516 1.00 0.00 C ATOM 122 C ILE B1109 4.634 -8.241 9.235 1.00 0.00 C ATOM 123 O ILE B1109 5.056 -8.024 8.100 1.00 0.00 O ATOM 124 CB ILE B1109 2.527 -9.515 8.798 1.00 0.00 C ATOM 125 CG1 ILE B1109 1.986 -9.133 7.420 1.00 0.00 C ATOM 126 CG2 ILE B1109 1.422 -10.127 9.644 1.00 0.00 C ATOM 127 CD1 ILE B1109 1.630 -10.325 6.559 1.00 0.00 C ATOM 0 H ILE B1109 2.524 -6.859 8.109 1.00 0.00 H new ATOM 0 HA ILE B1109 2.966 -8.394 10.588 1.00 0.00 H new ATOM 0 HB ILE B1109 3.318 -10.252 8.660 1.00 0.00 H new ATOM 0 HG12 ILE B1109 1.101 -8.509 7.546 1.00 0.00 H new ATOM 0 HG13 ILE B1109 2.730 -8.529 6.901 1.00 0.00 H new ATOM 0 HG21 ILE B1109 1.003 -10.990 9.126 1.00 0.00 H new ATOM 0 HG22 ILE B1109 1.831 -10.443 10.603 1.00 0.00 H new ATOM 0 HG23 ILE B1109 0.639 -9.387 9.810 1.00 0.00 H new ATOM 0 HD11 ILE B1109 1.253 -9.979 5.597 1.00 0.00 H new ATOM 0 HD12 ILE B1109 2.517 -10.938 6.402 1.00 0.00 H new ATOM 0 HD13 ILE B1109 0.863 -10.918 7.057 1.00 0.00 H new ATOM 139 N SER B1110 5.434 -8.444 10.277 1.00 0.00 N ATOM 140 CA SER B1110 6.885 -8.424 10.137 1.00 0.00 C ATOM 141 C SER B1110 7.405 -9.775 9.661 1.00 0.00 C ATOM 142 O SER B1110 7.086 -10.813 10.239 1.00 0.00 O ATOM 143 CB SER B1110 7.543 -8.051 11.466 1.00 0.00 C ATOM 144 OG SER B1110 7.197 -8.973 12.485 1.00 0.00 O ATOM 0 H SER B1110 5.103 -8.624 11.225 1.00 0.00 H new ATOM 0 HA SER B1110 7.141 -7.673 9.390 1.00 0.00 H new ATOM 0 HB2 SER B1110 8.626 -8.028 11.345 1.00 0.00 H new ATOM 0 HB3 SER B1110 7.234 -7.048 11.759 1.00 0.00 H new ATOM 0 HG SER B1110 6.926 -9.823 12.079 1.00 0.00 H new ATOM 150 N SER B1111 8.209 -9.753 8.602 1.00 0.00 N ATOM 151 CA SER B1111 8.774 -10.979 8.047 1.00 0.00 C ATOM 152 C SER B1111 10.298 -10.918 8.033 1.00 0.00 C ATOM 153 O SER B1111 10.889 -10.070 7.367 1.00 0.00 O ATOM 154 CB SER B1111 8.249 -11.210 6.629 1.00 0.00 C ATOM 155 OG SER B1111 8.540 -10.105 5.790 1.00 0.00 O ATOM 0 H SER B1111 8.484 -8.902 8.112 1.00 0.00 H new ATOM 0 HA SER B1111 8.467 -11.811 8.681 1.00 0.00 H new ATOM 0 HB2 SER B1111 8.697 -12.113 6.215 1.00 0.00 H new ATOM 0 HB3 SER B1111 7.172 -11.374 6.659 1.00 0.00 H new ATOM 0 HG SER B1111 9.418 -9.738 6.025 1.00 0.00 H new ATOM 243 N SER A 662 11.686 -3.443 0.090 1.00 0.00 N ATOM 244 CA SER A 662 11.707 -2.003 -0.142 1.00 0.00 C ATOM 245 C SER A 662 10.390 -1.361 0.279 1.00 0.00 C ATOM 246 O SER A 662 9.313 -1.827 -0.094 1.00 0.00 O ATOM 247 CB SER A 662 11.990 -1.707 -1.615 1.00 0.00 C ATOM 248 OG SER A 662 11.599 -2.791 -2.440 1.00 0.00 O ATOM 0 HA SER A 662 12.504 -1.575 0.466 1.00 0.00 H new ATOM 0 HB2 SER A 662 11.456 -0.806 -1.917 1.00 0.00 H new ATOM 0 HB3 SER A 662 13.053 -1.508 -1.751 1.00 0.00 H new ATOM 0 HG SER A 662 11.407 -3.574 -1.882 1.00 0.00 H new ATOM 254 N CYS A 663 10.486 -0.291 1.061 1.00 0.00 N ATOM 255 CA CYS A 663 9.308 0.421 1.541 1.00 0.00 C ATOM 256 C CYS A 663 8.545 1.064 0.387 1.00 0.00 C ATOM 257 O CYS A 663 9.112 1.822 -0.399 1.00 0.00 O ATOM 258 CB CYS A 663 9.728 1.492 2.544 1.00 0.00 C ATOM 259 SG CYS A 663 8.417 2.017 3.670 1.00 0.00 S ATOM 0 H CYS A 663 11.372 0.103 1.377 1.00 0.00 H new ATOM 0 HA CYS A 663 8.648 -0.298 2.026 1.00 0.00 H new ATOM 0 HB2 CYS A 663 10.565 1.114 3.131 1.00 0.00 H new ATOM 0 HB3 CYS A 663 10.090 2.362 1.997 1.00 0.00 H new ATOM 0 HG CYS A 663 8.737 3.156 4.208 1.00 0.00 H new ATOM 264 N TRP A 664 7.257 0.755 0.293 1.00 0.00 N ATOM 265 CA TRP A 664 6.415 1.303 -0.765 1.00 0.00 C ATOM 266 C TRP A 664 6.321 2.827 -0.676 1.00 0.00 C ATOM 267 O TRP A 664 5.983 3.496 -1.654 1.00 0.00 O ATOM 268 CB TRP A 664 5.012 0.694 -0.695 1.00 0.00 C ATOM 269 CG TRP A 664 4.951 -0.727 -1.168 1.00 0.00 C ATOM 270 CD1 TRP A 664 5.921 -1.677 -1.034 1.00 0.00 C ATOM 271 CD2 TRP A 664 3.861 -1.358 -1.849 1.00 0.00 C ATOM 272 NE1 TRP A 664 5.502 -2.861 -1.590 1.00 0.00 N ATOM 273 CE2 TRP A 664 4.240 -2.692 -2.098 1.00 0.00 C ATOM 274 CE3 TRP A 664 2.599 -0.927 -2.274 1.00 0.00 C ATOM 275 CZ2 TRP A 664 3.403 -3.594 -2.753 1.00 0.00 C ATOM 276 CZ3 TRP A 664 1.771 -1.826 -2.922 1.00 0.00 C ATOM 277 CH2 TRP A 664 2.175 -3.144 -3.155 1.00 0.00 C ATOM 0 H TRP A 664 6.773 0.128 0.936 1.00 0.00 H new ATOM 0 HA TRP A 664 6.876 1.046 -1.719 1.00 0.00 H new ATOM 0 HB2 TRP A 664 4.655 0.741 0.334 1.00 0.00 H new ATOM 0 HB3 TRP A 664 4.332 1.298 -1.296 1.00 0.00 H new ATOM 0 HD1 TRP A 664 6.879 -1.521 -0.560 1.00 0.00 H new ATOM 0 HE1 TRP A 664 6.042 -3.726 -1.620 1.00 0.00 H new ATOM 0 HE3 TRP A 664 2.277 0.089 -2.099 1.00 0.00 H new ATOM 0 HZ2 TRP A 664 3.713 -4.612 -2.937 1.00 0.00 H new ATOM 0 HZ3 TRP A 664 0.795 -1.504 -3.254 1.00 0.00 H new ATOM 0 HH2 TRP A 664 1.504 -3.821 -3.663 1.00 0.00 H new ATOM 288 N ASN A 665 6.608 3.369 0.507 1.00 0.00 N ATOM 289 CA ASN A 665 6.543 4.813 0.730 1.00 0.00 C ATOM 290 C ASN A 665 7.938 5.440 0.766 1.00 0.00 C ATOM 291 O ASN A 665 8.264 6.297 -0.055 1.00 0.00 O ATOM 292 CB ASN A 665 5.808 5.104 2.045 1.00 0.00 C ATOM 293 CG ASN A 665 6.119 6.482 2.606 1.00 0.00 C ATOM 294 OD1 ASN A 665 5.896 7.498 1.949 1.00 0.00 O ATOM 295 ND2 ASN A 665 6.648 6.519 3.823 1.00 0.00 N ATOM 0 H ASN A 665 6.888 2.830 1.326 1.00 0.00 H new ATOM 0 HA ASN A 665 5.997 5.257 -0.103 1.00 0.00 H new ATOM 0 HB2 ASN A 665 4.734 5.018 1.881 1.00 0.00 H new ATOM 0 HB3 ASN A 665 6.079 4.348 2.782 1.00 0.00 H new ATOM 0 HD21 ASN A 665 6.886 7.415 4.248 1.00 0.00 H new ATOM 0 HD22 ASN A 665 6.816 5.652 4.333 1.00 0.00 H new ATOM 302 N CYS A 666 8.750 5.020 1.733 1.00 0.00 N ATOM 303 CA CYS A 666 10.101 5.555 1.887 1.00 0.00 C ATOM 304 C CYS A 666 10.908 5.424 0.599 1.00 0.00 C ATOM 305 O CYS A 666 11.341 6.425 0.027 1.00 0.00 O ATOM 306 CB CYS A 666 10.831 4.850 3.033 1.00 0.00 C ATOM 307 SG CYS A 666 10.276 5.348 4.680 1.00 0.00 S ATOM 0 H CYS A 666 8.497 4.311 2.421 1.00 0.00 H new ATOM 0 HA CYS A 666 10.007 6.615 2.121 1.00 0.00 H new ATOM 0 HB2 CYS A 666 10.698 3.773 2.927 1.00 0.00 H new ATOM 0 HB3 CYS A 666 11.899 5.049 2.946 1.00 0.00 H new ATOM 0 HG CYS A 666 10.382 4.342 5.496 1.00 0.00 H new ATOM 312 N GLY A 667 11.115 4.191 0.144 1.00 0.00 N ATOM 313 CA GLY A 667 11.876 3.972 -1.072 1.00 0.00 C ATOM 314 C GLY A 667 13.290 3.504 -0.789 1.00 0.00 C ATOM 315 O GLY A 667 14.187 3.686 -1.611 1.00 0.00 O ATOM 0 H GLY A 667 10.770 3.343 0.594 1.00 0.00 H new ATOM 0 HA2 GLY A 667 11.367 3.231 -1.688 1.00 0.00 H new ATOM 0 HA3 GLY A 667 11.910 4.897 -1.648 1.00 0.00 H new ATOM 319 N ARG A 668 13.488 2.899 0.380 1.00 0.00 N ATOM 320 CA ARG A 668 14.802 2.402 0.770 1.00 0.00 C ATOM 321 C ARG A 668 14.729 0.936 1.185 1.00 0.00 C ATOM 322 O ARG A 668 15.340 0.073 0.554 1.00 0.00 O ATOM 323 CB ARG A 668 15.366 3.243 1.918 1.00 0.00 C ATOM 324 CG ARG A 668 16.863 3.490 1.812 1.00 0.00 C ATOM 325 CD ARG A 668 17.533 3.457 3.175 1.00 0.00 C ATOM 326 NE ARG A 668 18.800 2.730 3.146 1.00 0.00 N ATOM 327 CZ ARG A 668 18.895 1.417 2.947 1.00 0.00 C ATOM 328 NH1 ARG A 668 17.804 0.685 2.760 1.00 0.00 N ATOM 329 NH2 ARG A 668 20.086 0.834 2.934 1.00 0.00 N ATOM 0 H ARG A 668 12.755 2.742 1.072 1.00 0.00 H new ATOM 0 HA ARG A 668 15.465 2.483 -0.091 1.00 0.00 H new ATOM 0 HB2 ARG A 668 14.849 4.202 1.943 1.00 0.00 H new ATOM 0 HB3 ARG A 668 15.155 2.742 2.863 1.00 0.00 H new ATOM 0 HG2 ARG A 668 17.312 2.735 1.167 1.00 0.00 H new ATOM 0 HG3 ARG A 668 17.040 4.457 1.342 1.00 0.00 H new ATOM 0 HD2 ARG A 668 17.708 4.477 3.517 1.00 0.00 H new ATOM 0 HD3 ARG A 668 16.863 2.989 3.897 1.00 0.00 H new ATOM 0 HE ARG A 668 19.661 3.259 3.286 1.00 0.00 H new ATOM 0 HH11 ARG A 668 16.885 1.128 2.768 1.00 0.00 H new ATOM 0 HH12 ARG A 668 17.884 -0.320 2.608 1.00 0.00 H new ATOM 0 HH21 ARG A 668 20.928 1.391 3.076 1.00 0.00 H new ATOM 0 HH22 ARG A 668 20.160 -0.172 2.782 1.00 0.00 H new ATOM 343 N LYS A 669 13.980 0.661 2.247 1.00 0.00 N ATOM 344 CA LYS A 669 13.832 -0.704 2.740 1.00 0.00 C ATOM 345 C LYS A 669 12.604 -0.837 3.640 1.00 0.00 C ATOM 346 O LYS A 669 12.178 0.127 4.277 1.00 0.00 O ATOM 347 CB LYS A 669 15.092 -1.135 3.497 1.00 0.00 C ATOM 348 CG LYS A 669 15.213 -0.532 4.888 1.00 0.00 C ATOM 349 CD LYS A 669 14.478 -1.372 5.921 1.00 0.00 C ATOM 350 CE LYS A 669 13.645 -0.508 6.856 1.00 0.00 C ATOM 351 NZ LYS A 669 13.743 -0.965 8.270 1.00 0.00 N ATOM 0 H LYS A 669 13.467 1.362 2.782 1.00 0.00 H new ATOM 0 HA LYS A 669 13.693 -1.359 1.880 1.00 0.00 H new ATOM 0 HB2 LYS A 669 15.099 -2.222 3.581 1.00 0.00 H new ATOM 0 HB3 LYS A 669 15.968 -0.855 2.913 1.00 0.00 H new ATOM 0 HG2 LYS A 669 16.265 -0.453 5.162 1.00 0.00 H new ATOM 0 HG3 LYS A 669 14.808 0.480 4.884 1.00 0.00 H new ATOM 0 HD2 LYS A 669 13.832 -2.089 5.415 1.00 0.00 H new ATOM 0 HD3 LYS A 669 15.199 -1.948 6.502 1.00 0.00 H new ATOM 0 HE2 LYS A 669 13.977 0.528 6.785 1.00 0.00 H new ATOM 0 HE3 LYS A 669 12.602 -0.531 6.539 1.00 0.00 H new ATOM 0 HZ1 LYS A 669 13.161 -0.350 8.875 1.00 0.00 H new ATOM 0 HZ2 LYS A 669 13.402 -1.945 8.343 1.00 0.00 H new ATOM 0 HZ3 LYS A 669 14.734 -0.919 8.582 1.00 0.00 H new ATOM 365 N ALA A 670 12.046 -2.042 3.688 1.00 0.00 N ATOM 366 CA ALA A 670 10.870 -2.314 4.510 1.00 0.00 C ATOM 367 C ALA A 670 10.948 -3.704 5.135 1.00 0.00 C ATOM 368 O ALA A 670 11.455 -4.641 4.519 1.00 0.00 O ATOM 369 CB ALA A 670 9.603 -2.177 3.679 1.00 0.00 C ATOM 0 H ALA A 670 12.389 -2.848 3.166 1.00 0.00 H new ATOM 0 HA ALA A 670 10.843 -1.582 5.317 1.00 0.00 H new ATOM 0 HB1 ALA A 670 8.734 -2.382 4.304 1.00 0.00 H new ATOM 0 HB2 ALA A 670 9.535 -1.163 3.284 1.00 0.00 H new ATOM 0 HB3 ALA A 670 9.631 -2.887 2.852 1.00 0.00 H new ATOM 375 N SER A 671 10.456 -3.830 6.365 1.00 0.00 N ATOM 376 CA SER A 671 10.483 -5.105 7.075 1.00 0.00 C ATOM 377 C SER A 671 9.079 -5.580 7.452 1.00 0.00 C ATOM 378 O SER A 671 8.912 -6.684 7.972 1.00 0.00 O ATOM 379 CB SER A 671 11.344 -4.990 8.332 1.00 0.00 C ATOM 380 OG SER A 671 12.459 -4.141 8.112 1.00 0.00 O ATOM 0 H SER A 671 10.034 -3.064 6.890 1.00 0.00 H new ATOM 0 HA SER A 671 10.915 -5.844 6.400 1.00 0.00 H new ATOM 0 HB2 SER A 671 10.743 -4.600 9.154 1.00 0.00 H new ATOM 0 HB3 SER A 671 11.690 -5.979 8.631 1.00 0.00 H new ATOM 0 HG SER A 671 12.993 -4.083 8.932 1.00 0.00 H new ATOM 386 N GLU A 672 8.070 -4.752 7.191 1.00 0.00 N ATOM 387 CA GLU A 672 6.692 -5.115 7.511 1.00 0.00 C ATOM 388 C GLU A 672 5.898 -5.378 6.236 1.00 0.00 C ATOM 389 O GLU A 672 6.276 -4.931 5.153 1.00 0.00 O ATOM 390 CB GLU A 672 6.010 -4.015 8.333 1.00 0.00 C ATOM 391 CG GLU A 672 6.939 -3.306 9.308 1.00 0.00 C ATOM 392 CD GLU A 672 7.116 -4.069 10.605 1.00 0.00 C ATOM 393 OE1 GLU A 672 7.647 -5.200 10.562 1.00 0.00 O ATOM 394 OE2 GLU A 672 6.723 -3.538 11.665 1.00 0.00 O ATOM 0 H GLU A 672 8.179 -3.833 6.762 1.00 0.00 H new ATOM 0 HA GLU A 672 6.717 -6.027 8.108 1.00 0.00 H new ATOM 0 HB2 GLU A 672 5.584 -3.278 7.652 1.00 0.00 H new ATOM 0 HB3 GLU A 672 5.181 -4.452 8.889 1.00 0.00 H new ATOM 0 HG2 GLU A 672 7.912 -3.164 8.839 1.00 0.00 H new ATOM 0 HG3 GLU A 672 6.543 -2.314 9.526 1.00 0.00 H new ATOM 401 N THR A 673 4.807 -6.123 6.372 1.00 0.00 N ATOM 402 CA THR A 673 3.971 -6.471 5.229 1.00 0.00 C ATOM 403 C THR A 673 2.490 -6.264 5.533 1.00 0.00 C ATOM 404 O THR A 673 2.018 -6.576 6.624 1.00 0.00 O ATOM 405 CB THR A 673 4.228 -7.924 4.817 1.00 0.00 C ATOM 406 OG1 THR A 673 5.572 -8.094 4.406 1.00 0.00 O ATOM 407 CG2 THR A 673 3.341 -8.396 3.683 1.00 0.00 C ATOM 0 H THR A 673 4.481 -6.498 7.263 1.00 0.00 H new ATOM 0 HA THR A 673 4.236 -5.808 4.405 1.00 0.00 H new ATOM 0 HB THR A 673 4.002 -8.518 5.702 1.00 0.00 H new ATOM 0 HG1 THR A 673 6.147 -8.177 5.195 1.00 0.00 H new ATOM 0 HG21 THR A 673 3.577 -9.433 3.444 1.00 0.00 H new ATOM 0 HG22 THR A 673 2.296 -8.322 3.984 1.00 0.00 H new ATOM 0 HG23 THR A 673 3.511 -7.773 2.805 1.00 0.00 H new ATOM 415 N CYS A 674 1.759 -5.738 4.558 1.00 0.00 N ATOM 416 CA CYS A 674 0.330 -5.502 4.718 1.00 0.00 C ATOM 417 C CYS A 674 -0.418 -6.831 4.803 1.00 0.00 C ATOM 418 O CYS A 674 -0.566 -7.534 3.805 1.00 0.00 O ATOM 419 CB CYS A 674 -0.195 -4.670 3.546 1.00 0.00 C ATOM 420 SG CYS A 674 -1.973 -4.349 3.595 1.00 0.00 S ATOM 0 H CYS A 674 2.132 -5.467 3.648 1.00 0.00 H new ATOM 0 HA CYS A 674 0.163 -4.951 5.643 1.00 0.00 H new ATOM 0 HB2 CYS A 674 0.333 -3.717 3.527 1.00 0.00 H new ATOM 0 HB3 CYS A 674 0.043 -5.185 2.615 1.00 0.00 H new ATOM 0 HG CYS A 674 -2.204 -3.127 3.217 1.00 0.00 H new ATOM 425 N SER A 675 -0.873 -7.174 6.006 1.00 0.00 N ATOM 426 CA SER A 675 -1.589 -8.427 6.231 1.00 0.00 C ATOM 427 C SER A 675 -2.956 -8.446 5.547 1.00 0.00 C ATOM 428 O SER A 675 -3.612 -9.486 5.494 1.00 0.00 O ATOM 429 CB SER A 675 -1.759 -8.673 7.731 1.00 0.00 C ATOM 430 OG SER A 675 -2.652 -7.734 8.306 1.00 0.00 O ATOM 0 H SER A 675 -0.758 -6.600 6.841 1.00 0.00 H new ATOM 0 HA SER A 675 -0.990 -9.223 5.790 1.00 0.00 H new ATOM 0 HB2 SER A 675 -2.133 -9.683 7.896 1.00 0.00 H new ATOM 0 HB3 SER A 675 -0.790 -8.607 8.225 1.00 0.00 H new ATOM 0 HG SER A 675 -2.314 -6.827 8.156 1.00 0.00 H new ATOM 436 N GLY A 676 -3.386 -7.300 5.025 1.00 0.00 N ATOM 437 CA GLY A 676 -4.674 -7.233 4.356 1.00 0.00 C ATOM 438 C GLY A 676 -4.621 -7.780 2.944 1.00 0.00 C ATOM 439 O GLY A 676 -5.493 -8.547 2.535 1.00 0.00 O ATOM 0 H GLY A 676 -2.869 -6.421 5.053 1.00 0.00 H new ATOM 0 HA2 GLY A 676 -5.409 -7.794 4.933 1.00 0.00 H new ATOM 0 HA3 GLY A 676 -5.013 -6.197 4.329 1.00 0.00 H new ATOM 443 N CYS A 677 -3.594 -7.390 2.199 1.00 0.00 N ATOM 444 CA CYS A 677 -3.425 -7.849 0.826 1.00 0.00 C ATOM 445 C CYS A 677 -2.213 -8.773 0.700 1.00 0.00 C ATOM 446 O CYS A 677 -2.053 -9.468 -0.302 1.00 0.00 O ATOM 447 CB CYS A 677 -3.271 -6.654 -0.112 1.00 0.00 C ATOM 448 SG CYS A 677 -1.948 -5.519 0.358 1.00 0.00 S ATOM 0 H CYS A 677 -2.864 -6.756 2.523 1.00 0.00 H new ATOM 0 HA CYS A 677 -4.314 -8.413 0.545 1.00 0.00 H new ATOM 0 HB2 CYS A 677 -3.081 -7.019 -1.121 1.00 0.00 H new ATOM 0 HB3 CYS A 677 -4.213 -6.106 -0.143 1.00 0.00 H new ATOM 0 HG CYS A 677 -2.060 -5.219 1.618 1.00 0.00 H new ATOM 453 N ASN A 678 -1.357 -8.771 1.723 1.00 0.00 N ATOM 454 CA ASN A 678 -0.159 -9.603 1.726 1.00 0.00 C ATOM 455 C ASN A 678 0.762 -9.241 0.563 1.00 0.00 C ATOM 456 O ASN A 678 1.571 -10.058 0.124 1.00 0.00 O ATOM 457 CB ASN A 678 -0.542 -11.083 1.646 1.00 0.00 C ATOM 458 CG ASN A 678 -0.695 -11.714 3.016 1.00 0.00 C ATOM 459 OD1 ASN A 678 -1.720 -11.550 3.678 1.00 0.00 O ATOM 460 ND2 ASN A 678 0.327 -12.443 3.449 1.00 0.00 N ATOM 0 H ASN A 678 -1.474 -8.200 2.560 1.00 0.00 H new ATOM 0 HA ASN A 678 0.376 -9.421 2.658 1.00 0.00 H new ATOM 0 HB2 ASN A 678 -1.477 -11.184 1.096 1.00 0.00 H new ATOM 0 HB3 ASN A 678 0.219 -11.623 1.083 1.00 0.00 H new ATOM 0 HD21 ASN A 678 0.281 -12.893 4.363 1.00 0.00 H new ATOM 0 HD22 ASN A 678 1.158 -12.553 2.867 1.00 0.00 H new ATOM 467 N THR A 679 0.622 -8.019 0.056 1.00 0.00 N ATOM 468 CA THR A 679 1.434 -7.565 -1.068 1.00 0.00 C ATOM 469 C THR A 679 2.239 -6.313 -0.724 1.00 0.00 C ATOM 470 O THR A 679 3.374 -6.150 -1.171 1.00 0.00 O ATOM 471 CB THR A 679 0.538 -7.286 -2.277 1.00 0.00 C ATOM 472 OG1 THR A 679 -0.126 -8.467 -2.692 1.00 0.00 O ATOM 473 CG2 THR A 679 1.288 -6.736 -3.472 1.00 0.00 C ATOM 0 H THR A 679 -0.043 -7.329 0.404 1.00 0.00 H new ATOM 0 HA THR A 679 2.142 -8.360 -1.305 1.00 0.00 H new ATOM 0 HB THR A 679 -0.171 -6.530 -1.939 1.00 0.00 H new ATOM 0 HG1 THR A 679 -0.713 -8.782 -1.973 1.00 0.00 H new ATOM 0 HG21 THR A 679 0.590 -6.562 -4.291 1.00 0.00 H new ATOM 0 HG22 THR A 679 1.768 -5.796 -3.199 1.00 0.00 H new ATOM 0 HG23 THR A 679 2.046 -7.453 -3.787 1.00 0.00 H new ATOM 481 N ALA A 680 1.634 -5.430 0.059 1.00 0.00 N ATOM 482 CA ALA A 680 2.281 -4.183 0.453 1.00 0.00 C ATOM 483 C ALA A 680 3.370 -4.410 1.495 1.00 0.00 C ATOM 484 O ALA A 680 3.331 -5.375 2.256 1.00 0.00 O ATOM 485 CB ALA A 680 1.246 -3.204 0.983 1.00 0.00 C ATOM 0 H ALA A 680 0.694 -5.553 0.435 1.00 0.00 H new ATOM 0 HA ALA A 680 2.758 -3.765 -0.434 1.00 0.00 H new ATOM 0 HB1 ALA A 680 1.738 -2.276 1.275 1.00 0.00 H new ATOM 0 HB2 ALA A 680 0.511 -2.996 0.206 1.00 0.00 H new ATOM 0 HB3 ALA A 680 0.746 -3.637 1.849 1.00 0.00 H new ATOM 491 N ARG A 681 4.335 -3.496 1.526 1.00 0.00 N ATOM 492 CA ARG A 681 5.435 -3.570 2.478 1.00 0.00 C ATOM 493 C ARG A 681 5.743 -2.187 3.044 1.00 0.00 C ATOM 494 O ARG A 681 5.701 -1.190 2.322 1.00 0.00 O ATOM 495 CB ARG A 681 6.682 -4.139 1.799 1.00 0.00 C ATOM 496 CG ARG A 681 6.504 -5.561 1.292 1.00 0.00 C ATOM 497 CD ARG A 681 6.808 -6.580 2.377 1.00 0.00 C ATOM 498 NE ARG A 681 8.209 -6.997 2.358 1.00 0.00 N ATOM 499 CZ ARG A 681 8.650 -8.143 2.873 1.00 0.00 C ATOM 500 NH1 ARG A 681 7.807 -8.990 3.452 1.00 0.00 N ATOM 501 NH2 ARG A 681 9.940 -8.445 2.810 1.00 0.00 N ATOM 0 H ARG A 681 4.376 -2.692 0.899 1.00 0.00 H new ATOM 0 HA ARG A 681 5.140 -4.228 3.295 1.00 0.00 H new ATOM 0 HB2 ARG A 681 6.956 -3.496 0.963 1.00 0.00 H new ATOM 0 HB3 ARG A 681 7.512 -4.115 2.505 1.00 0.00 H new ATOM 0 HG2 ARG A 681 5.482 -5.697 0.939 1.00 0.00 H new ATOM 0 HG3 ARG A 681 7.161 -5.729 0.439 1.00 0.00 H new ATOM 0 HD2 ARG A 681 6.569 -6.154 3.352 1.00 0.00 H new ATOM 0 HD3 ARG A 681 6.168 -7.452 2.245 1.00 0.00 H new ATOM 0 HE ARG A 681 8.889 -6.373 1.924 1.00 0.00 H new ATOM 0 HH11 ARG A 681 6.814 -8.765 3.505 1.00 0.00 H new ATOM 0 HH12 ARG A 681 8.153 -9.866 3.844 1.00 0.00 H new ATOM 0 HH21 ARG A 681 10.594 -7.799 2.367 1.00 0.00 H new ATOM 0 HH22 ARG A 681 10.278 -9.323 3.204 1.00 0.00 H new ATOM 515 N TYR A 682 6.056 -2.130 4.334 1.00 0.00 N ATOM 516 CA TYR A 682 6.373 -0.864 4.986 1.00 0.00 C ATOM 517 C TYR A 682 7.300 -1.087 6.176 1.00 0.00 C ATOM 518 O TYR A 682 7.245 -2.129 6.828 1.00 0.00 O ATOM 519 CB TYR A 682 5.092 -0.161 5.435 1.00 0.00 C ATOM 520 CG TYR A 682 4.231 0.312 4.285 1.00 0.00 C ATOM 521 CD1 TYR A 682 4.533 1.485 3.603 1.00 0.00 C ATOM 522 CD2 TYR A 682 3.119 -0.415 3.879 1.00 0.00 C ATOM 523 CE1 TYR A 682 3.751 1.919 2.550 1.00 0.00 C ATOM 524 CE2 TYR A 682 2.333 0.012 2.826 1.00 0.00 C ATOM 525 CZ TYR A 682 2.653 1.180 2.165 1.00 0.00 C ATOM 526 OH TYR A 682 1.872 1.607 1.116 1.00 0.00 O ATOM 0 H TYR A 682 6.097 -2.944 4.948 1.00 0.00 H new ATOM 0 HA TYR A 682 6.887 -0.228 4.266 1.00 0.00 H new ATOM 0 HB2 TYR A 682 4.512 -0.842 6.057 1.00 0.00 H new ATOM 0 HB3 TYR A 682 5.355 0.694 6.058 1.00 0.00 H new ATOM 0 HD1 TYR A 682 5.393 2.067 3.901 1.00 0.00 H new ATOM 0 HD2 TYR A 682 2.865 -1.329 4.395 1.00 0.00 H new ATOM 0 HE1 TYR A 682 3.999 2.833 2.031 1.00 0.00 H new ATOM 0 HE2 TYR A 682 1.473 -0.566 2.522 1.00 0.00 H new ATOM 0 HH TYR A 682 1.140 0.971 0.973 1.00 0.00 H new ATOM 536 N CYS A 683 8.150 -0.108 6.458 1.00 0.00 N ATOM 537 CA CYS A 683 9.082 -0.214 7.575 1.00 0.00 C ATOM 538 C CYS A 683 8.490 0.387 8.850 1.00 0.00 C ATOM 539 O CYS A 683 8.956 0.097 9.952 1.00 0.00 O ATOM 540 CB CYS A 683 10.411 0.466 7.232 1.00 0.00 C ATOM 541 SG CYS A 683 10.335 2.269 7.156 1.00 0.00 S ATOM 0 H CYS A 683 8.214 0.764 5.933 1.00 0.00 H new ATOM 0 HA CYS A 683 9.267 -1.273 7.756 1.00 0.00 H new ATOM 0 HB2 CYS A 683 11.154 0.178 7.975 1.00 0.00 H new ATOM 0 HB3 CYS A 683 10.759 0.089 6.270 1.00 0.00 H new ATOM 0 HG CYS A 683 9.119 2.641 6.886 1.00 0.00 H new ATOM 546 N GLY A 684 7.463 1.226 8.702 1.00 0.00 N ATOM 547 CA GLY A 684 6.844 1.841 9.863 1.00 0.00 C ATOM 548 C GLY A 684 5.382 2.179 9.645 1.00 0.00 C ATOM 549 O GLY A 684 4.953 2.419 8.516 1.00 0.00 O ATOM 0 H GLY A 684 7.053 1.488 7.805 1.00 0.00 H new ATOM 0 HA2 GLY A 684 6.932 1.167 10.715 1.00 0.00 H new ATOM 0 HA3 GLY A 684 7.387 2.751 10.119 1.00 0.00 H new ATOM 553 N SER A 685 4.613 2.194 10.733 1.00 0.00 N ATOM 554 CA SER A 685 3.185 2.500 10.668 1.00 0.00 C ATOM 555 C SER A 685 2.926 3.821 9.942 1.00 0.00 C ATOM 556 O SER A 685 1.831 4.050 9.430 1.00 0.00 O ATOM 557 CB SER A 685 2.591 2.551 12.078 1.00 0.00 C ATOM 558 OG SER A 685 1.374 3.278 12.096 1.00 0.00 O ATOM 0 H SER A 685 4.957 1.997 11.673 1.00 0.00 H new ATOM 0 HA SER A 685 2.700 1.705 10.101 1.00 0.00 H new ATOM 0 HB2 SER A 685 2.417 1.537 12.439 1.00 0.00 H new ATOM 0 HB3 SER A 685 3.304 3.014 12.759 1.00 0.00 H new ATOM 0 HG SER A 685 1.016 3.294 13.008 1.00 0.00 H new ATOM 564 N PHE A 686 3.936 4.684 9.893 1.00 0.00 N ATOM 565 CA PHE A 686 3.802 5.969 9.217 1.00 0.00 C ATOM 566 C PHE A 686 3.862 5.776 7.704 1.00 0.00 C ATOM 567 O PHE A 686 3.113 6.402 6.955 1.00 0.00 O ATOM 568 CB PHE A 686 4.906 6.928 9.673 1.00 0.00 C ATOM 569 CG PHE A 686 4.957 8.213 8.893 1.00 0.00 C ATOM 570 CD1 PHE A 686 5.668 8.287 7.706 1.00 0.00 C ATOM 571 CD2 PHE A 686 4.295 9.341 9.346 1.00 0.00 C ATOM 572 CE1 PHE A 686 5.717 9.465 6.984 1.00 0.00 C ATOM 573 CE2 PHE A 686 4.341 10.523 8.629 1.00 0.00 C ATOM 574 CZ PHE A 686 5.054 10.584 7.447 1.00 0.00 C ATOM 0 H PHE A 686 4.851 4.518 10.311 1.00 0.00 H new ATOM 0 HA PHE A 686 2.836 6.402 9.478 1.00 0.00 H new ATOM 0 HB2 PHE A 686 4.759 7.160 10.728 1.00 0.00 H new ATOM 0 HB3 PHE A 686 5.869 6.424 9.588 1.00 0.00 H new ATOM 0 HD1 PHE A 686 6.190 7.415 7.341 1.00 0.00 H new ATOM 0 HD2 PHE A 686 3.736 9.298 10.269 1.00 0.00 H new ATOM 0 HE1 PHE A 686 6.273 9.510 6.059 1.00 0.00 H new ATOM 0 HE2 PHE A 686 3.821 11.397 8.992 1.00 0.00 H new ATOM 0 HZ PHE A 686 5.093 11.506 6.886 1.00 0.00 H new ATOM 584 N CYS A 687 4.771 4.912 7.269 1.00 0.00 N ATOM 585 CA CYS A 687 4.954 4.635 5.848 1.00 0.00 C ATOM 586 C CYS A 687 3.706 4.013 5.232 1.00 0.00 C ATOM 587 O CYS A 687 3.278 4.406 4.147 1.00 0.00 O ATOM 588 CB CYS A 687 6.155 3.713 5.650 1.00 0.00 C ATOM 589 SG CYS A 687 7.624 4.229 6.567 1.00 0.00 S ATOM 0 H CYS A 687 5.396 4.389 7.882 1.00 0.00 H new ATOM 0 HA CYS A 687 5.136 5.583 5.341 1.00 0.00 H new ATOM 0 HB2 CYS A 687 5.882 2.703 5.957 1.00 0.00 H new ATOM 0 HB3 CYS A 687 6.397 3.669 4.588 1.00 0.00 H new ATOM 0 HG CYS A 687 8.524 4.663 5.736 1.00 0.00 H new ATOM 594 N GLN A 688 3.125 3.041 5.926 1.00 0.00 N ATOM 595 CA GLN A 688 1.926 2.376 5.432 1.00 0.00 C ATOM 596 C GLN A 688 0.779 3.372 5.290 1.00 0.00 C ATOM 597 O GLN A 688 0.045 3.348 4.303 1.00 0.00 O ATOM 598 CB GLN A 688 1.528 1.221 6.352 1.00 0.00 C ATOM 599 CG GLN A 688 1.504 1.587 7.826 1.00 0.00 C ATOM 600 CD GLN A 688 0.097 1.740 8.360 1.00 0.00 C ATOM 601 OE1 GLN A 688 -0.192 2.659 9.125 1.00 0.00 O ATOM 602 NE2 GLN A 688 -0.787 0.830 7.967 1.00 0.00 N ATOM 0 H GLN A 688 3.462 2.698 6.826 1.00 0.00 H new ATOM 0 HA GLN A 688 2.146 1.965 4.447 1.00 0.00 H new ATOM 0 HB2 GLN A 688 0.541 0.862 6.061 1.00 0.00 H new ATOM 0 HB3 GLN A 688 2.224 0.395 6.204 1.00 0.00 H new ATOM 0 HG2 GLN A 688 2.025 0.818 8.397 1.00 0.00 H new ATOM 0 HG3 GLN A 688 2.049 2.519 7.975 1.00 0.00 H new ATOM 0 HE21 GLN A 688 -0.503 0.085 7.331 1.00 0.00 H new ATOM 0 HE22 GLN A 688 -1.750 0.877 8.301 1.00 0.00 H new ATOM 611 N HIS A 689 0.633 4.250 6.275 1.00 0.00 N ATOM 612 CA HIS A 689 -0.420 5.258 6.253 1.00 0.00 C ATOM 613 C HIS A 689 -0.163 6.302 5.168 1.00 0.00 C ATOM 614 O HIS A 689 -1.093 6.785 4.526 1.00 0.00 O ATOM 615 CB HIS A 689 -0.534 5.939 7.617 1.00 0.00 C ATOM 616 CG HIS A 689 -1.607 5.354 8.477 1.00 0.00 C ATOM 617 ND1 HIS A 689 -2.107 5.984 9.597 1.00 0.00 N ATOM 618 CD2 HIS A 689 -2.277 4.184 8.374 1.00 0.00 C ATOM 619 CE1 HIS A 689 -3.039 5.226 10.145 1.00 0.00 C ATOM 620 NE2 HIS A 689 -3.163 4.128 9.422 1.00 0.00 N ATOM 0 H HIS A 689 1.232 4.284 7.100 1.00 0.00 H new ATOM 0 HA HIS A 689 -1.360 4.754 6.026 1.00 0.00 H new ATOM 0 HB2 HIS A 689 0.421 5.862 8.136 1.00 0.00 H new ATOM 0 HB3 HIS A 689 -0.732 7.001 7.471 1.00 0.00 H new ATOM 0 HD1 HIS A 689 -1.804 6.893 9.947 1.00 0.00 H new ATOM 0 HD2 HIS A 689 -2.141 3.433 7.610 1.00 0.00 H new ATOM 0 HE1 HIS A 689 -3.604 5.464 11.034 1.00 0.00 H new ATOM 629 N LYS A 690 1.106 6.650 4.976 1.00 0.00 N ATOM 630 CA LYS A 690 1.486 7.644 3.975 1.00 0.00 C ATOM 631 C LYS A 690 1.004 7.240 2.583 1.00 0.00 C ATOM 632 O LYS A 690 0.336 8.011 1.895 1.00 0.00 O ATOM 633 CB LYS A 690 3.008 7.817 3.963 1.00 0.00 C ATOM 634 CG LYS A 690 3.474 9.177 3.465 1.00 0.00 C ATOM 635 CD LYS A 690 2.886 9.517 2.102 1.00 0.00 C ATOM 636 CE LYS A 690 3.244 8.474 1.052 1.00 0.00 C ATOM 637 NZ LYS A 690 4.078 9.050 -0.040 1.00 0.00 N ATOM 0 H LYS A 690 1.889 6.259 5.500 1.00 0.00 H new ATOM 0 HA LYS A 690 1.011 8.589 4.241 1.00 0.00 H new ATOM 0 HB2 LYS A 690 3.389 7.662 4.972 1.00 0.00 H new ATOM 0 HB3 LYS A 690 3.446 7.042 3.334 1.00 0.00 H new ATOM 0 HG2 LYS A 690 3.188 9.944 4.185 1.00 0.00 H new ATOM 0 HG3 LYS A 690 4.562 9.187 3.403 1.00 0.00 H new ATOM 0 HD2 LYS A 690 1.802 9.593 2.183 1.00 0.00 H new ATOM 0 HD3 LYS A 690 3.251 10.493 1.783 1.00 0.00 H new ATOM 0 HE2 LYS A 690 3.782 7.652 1.525 1.00 0.00 H new ATOM 0 HE3 LYS A 690 2.331 8.056 0.629 1.00 0.00 H new ATOM 0 HZ1 LYS A 690 4.301 8.309 -0.735 1.00 0.00 H new ATOM 0 HZ2 LYS A 690 3.555 9.817 -0.508 1.00 0.00 H new ATOM 0 HZ3 LYS A 690 4.961 9.426 0.360 1.00 0.00 H new ATOM 651 N ASP A 691 1.344 6.021 2.183 1.00 0.00 N ATOM 652 CA ASP A 691 0.941 5.512 0.876 1.00 0.00 C ATOM 653 C ASP A 691 -0.462 4.908 0.930 1.00 0.00 C ATOM 654 O ASP A 691 -1.037 4.568 -0.103 1.00 0.00 O ATOM 655 CB ASP A 691 1.939 4.461 0.383 1.00 0.00 C ATOM 656 CG ASP A 691 3.065 5.070 -0.430 1.00 0.00 C ATOM 657 OD1 ASP A 691 3.764 5.959 0.096 1.00 0.00 O ATOM 658 OD2 ASP A 691 3.246 4.655 -1.594 1.00 0.00 O ATOM 0 H ASP A 691 1.895 5.369 2.741 1.00 0.00 H new ATOM 0 HA ASP A 691 0.929 6.350 0.180 1.00 0.00 H new ATOM 0 HB2 ASP A 691 2.358 3.932 1.239 1.00 0.00 H new ATOM 0 HB3 ASP A 691 1.415 3.722 -0.223 1.00 0.00 H new ATOM 663 N TRP A 692 -1.003 4.767 2.139 1.00 0.00 N ATOM 664 CA TRP A 692 -2.332 4.193 2.328 1.00 0.00 C ATOM 665 C TRP A 692 -3.345 4.764 1.338 1.00 0.00 C ATOM 666 O TRP A 692 -4.141 4.021 0.763 1.00 0.00 O ATOM 667 CB TRP A 692 -2.808 4.425 3.764 1.00 0.00 C ATOM 668 CG TRP A 692 -4.160 3.844 4.053 1.00 0.00 C ATOM 669 CD1 TRP A 692 -5.172 4.435 4.755 1.00 0.00 C ATOM 670 CD2 TRP A 692 -4.648 2.557 3.653 1.00 0.00 C ATOM 671 NE1 TRP A 692 -6.257 3.596 4.814 1.00 0.00 N ATOM 672 CE2 TRP A 692 -5.962 2.439 4.144 1.00 0.00 C ATOM 673 CE3 TRP A 692 -4.104 1.494 2.925 1.00 0.00 C ATOM 674 CZ2 TRP A 692 -6.737 1.302 3.931 1.00 0.00 C ATOM 675 CZ3 TRP A 692 -4.876 0.367 2.715 1.00 0.00 C ATOM 676 CH2 TRP A 692 -6.180 0.280 3.215 1.00 0.00 C ATOM 0 H TRP A 692 -0.539 5.044 3.004 1.00 0.00 H new ATOM 0 HA TRP A 692 -2.257 3.122 2.141 1.00 0.00 H new ATOM 0 HB2 TRP A 692 -2.082 3.992 4.452 1.00 0.00 H new ATOM 0 HB3 TRP A 692 -2.834 5.497 3.960 1.00 0.00 H new ATOM 0 HD1 TRP A 692 -5.125 5.419 5.199 1.00 0.00 H new ATOM 0 HE1 TRP A 692 -7.140 3.801 5.281 1.00 0.00 H new ATOM 0 HE3 TRP A 692 -3.099 1.553 2.534 1.00 0.00 H new ATOM 0 HZ2 TRP A 692 -7.743 1.230 4.318 1.00 0.00 H new ATOM 0 HZ3 TRP A 692 -4.466 -0.461 2.155 1.00 0.00 H new ATOM 0 HH2 TRP A 692 -6.758 -0.613 3.031 1.00 0.00 H new ATOM 687 N GLU A 693 -3.327 6.082 1.147 1.00 0.00 N ATOM 688 CA GLU A 693 -4.261 6.735 0.233 1.00 0.00 C ATOM 689 C GLU A 693 -4.227 6.088 -1.150 1.00 0.00 C ATOM 690 O GLU A 693 -5.267 5.877 -1.773 1.00 0.00 O ATOM 691 CB GLU A 693 -3.950 8.235 0.131 1.00 0.00 C ATOM 692 CG GLU A 693 -3.286 8.654 -1.174 1.00 0.00 C ATOM 693 CD GLU A 693 -2.937 10.129 -1.204 1.00 0.00 C ATOM 694 OE1 GLU A 693 -2.047 10.544 -0.433 1.00 0.00 O ATOM 695 OE2 GLU A 693 -3.553 10.868 -2.001 1.00 0.00 O ATOM 0 H GLU A 693 -2.678 6.717 1.612 1.00 0.00 H new ATOM 0 HA GLU A 693 -5.266 6.611 0.636 1.00 0.00 H new ATOM 0 HB2 GLU A 693 -4.878 8.795 0.248 1.00 0.00 H new ATOM 0 HB3 GLU A 693 -3.302 8.516 0.961 1.00 0.00 H new ATOM 0 HG2 GLU A 693 -2.379 8.067 -1.321 1.00 0.00 H new ATOM 0 HG3 GLU A 693 -3.952 8.425 -2.006 1.00 0.00 H new ATOM 702 N LYS A 694 -3.028 5.775 -1.628 1.00 0.00 N ATOM 703 CA LYS A 694 -2.869 5.154 -2.934 1.00 0.00 C ATOM 704 C LYS A 694 -2.971 3.634 -2.840 1.00 0.00 C ATOM 705 O LYS A 694 -3.656 2.996 -3.639 1.00 0.00 O ATOM 706 CB LYS A 694 -1.522 5.547 -3.544 1.00 0.00 C ATOM 707 CG LYS A 694 -1.448 7.005 -3.966 1.00 0.00 C ATOM 708 CD LYS A 694 -0.012 7.446 -4.196 1.00 0.00 C ATOM 709 CE LYS A 694 0.710 7.700 -2.883 1.00 0.00 C ATOM 710 NZ LYS A 694 0.444 9.069 -2.358 1.00 0.00 N ATOM 0 H LYS A 694 -2.154 5.942 -1.130 1.00 0.00 H new ATOM 0 HA LYS A 694 -3.675 5.511 -3.575 1.00 0.00 H new ATOM 0 HB2 LYS A 694 -0.732 5.346 -2.820 1.00 0.00 H new ATOM 0 HB3 LYS A 694 -1.327 4.916 -4.411 1.00 0.00 H new ATOM 0 HG2 LYS A 694 -2.025 7.150 -4.879 1.00 0.00 H new ATOM 0 HG3 LYS A 694 -1.903 7.631 -3.198 1.00 0.00 H new ATOM 0 HD2 LYS A 694 0.519 6.680 -4.762 1.00 0.00 H new ATOM 0 HD3 LYS A 694 -0.001 8.353 -4.800 1.00 0.00 H new ATOM 0 HE2 LYS A 694 0.394 6.961 -2.146 1.00 0.00 H new ATOM 0 HE3 LYS A 694 1.782 7.569 -3.027 1.00 0.00 H new ATOM 0 HZ1 LYS A 694 0.954 9.202 -1.462 1.00 0.00 H new ATOM 0 HZ2 LYS A 694 0.768 9.775 -3.049 1.00 0.00 H new ATOM 0 HZ3 LYS A 694 -0.577 9.186 -2.196 1.00 0.00 H new ATOM 724 N HIS A 695 -2.261 3.059 -1.876 1.00 0.00 N ATOM 725 CA HIS A 695 -2.242 1.612 -1.696 1.00 0.00 C ATOM 726 C HIS A 695 -3.632 1.033 -1.432 1.00 0.00 C ATOM 727 O HIS A 695 -3.956 -0.045 -1.926 1.00 0.00 O ATOM 728 CB HIS A 695 -1.304 1.233 -0.552 1.00 0.00 C ATOM 729 CG HIS A 695 -1.283 -0.236 -0.280 1.00 0.00 C ATOM 730 ND1 HIS A 695 -1.021 -1.186 -1.241 1.00 0.00 N ATOM 731 CD2 HIS A 695 -1.526 -0.918 0.868 1.00 0.00 C ATOM 732 CE1 HIS A 695 -1.114 -2.390 -0.664 1.00 0.00 C ATOM 733 NE2 HIS A 695 -1.419 -2.281 0.617 1.00 0.00 N ATOM 0 H HIS A 695 -1.690 3.574 -1.206 1.00 0.00 H new ATOM 0 HA HIS A 695 -1.881 1.184 -2.631 1.00 0.00 H new ATOM 0 HB2 HIS A 695 -0.294 1.568 -0.791 1.00 0.00 H new ATOM 0 HB3 HIS A 695 -1.610 1.760 0.352 1.00 0.00 H new ATOM 0 HD2 HIS A 695 -1.764 -0.473 1.823 1.00 0.00 H new ATOM 0 HE1 HIS A 695 -0.960 -3.327 -1.178 1.00 0.00 H new ATOM 0 HE2 HIS A 695 -1.549 -3.041 1.285 1.00 0.00 H new ATOM 741 N HIS A 696 -4.442 1.722 -0.637 1.00 0.00 N ATOM 742 CA HIS A 696 -5.776 1.236 -0.301 1.00 0.00 C ATOM 743 C HIS A 696 -6.606 0.920 -1.540 1.00 0.00 C ATOM 744 O HIS A 696 -7.458 0.032 -1.499 1.00 0.00 O ATOM 745 CB HIS A 696 -6.517 2.190 0.644 1.00 0.00 C ATOM 746 CG HIS A 696 -6.976 3.477 0.034 1.00 0.00 C ATOM 747 ND1 HIS A 696 -7.827 3.551 -1.048 1.00 0.00 N ATOM 748 CD2 HIS A 696 -6.728 4.752 0.402 1.00 0.00 C ATOM 749 CE1 HIS A 696 -8.080 4.821 -1.315 1.00 0.00 C ATOM 750 NE2 HIS A 696 -7.426 5.567 -0.449 1.00 0.00 N ATOM 0 H HIS A 696 -4.200 2.618 -0.213 1.00 0.00 H new ATOM 0 HA HIS A 696 -5.634 0.297 0.235 1.00 0.00 H new ATOM 0 HB2 HIS A 696 -7.386 1.670 1.048 1.00 0.00 H new ATOM 0 HB3 HIS A 696 -5.863 2.420 1.485 1.00 0.00 H new ATOM 0 HD2 HIS A 696 -6.096 5.071 1.217 1.00 0.00 H new ATOM 0 HE1 HIS A 696 -8.715 5.185 -2.109 1.00 0.00 H new ATOM 0 HE2 HIS A 696 -7.437 6.586 -0.417 1.00 0.00 H new ATOM 759 N HIS A 697 -6.354 1.612 -2.651 1.00 0.00 N ATOM 760 CA HIS A 697 -7.092 1.336 -3.880 1.00 0.00 C ATOM 761 C HIS A 697 -6.870 -0.110 -4.324 1.00 0.00 C ATOM 762 O HIS A 697 -7.747 -0.721 -4.935 1.00 0.00 O ATOM 763 CB HIS A 697 -6.645 2.268 -5.014 1.00 0.00 C ATOM 764 CG HIS A 697 -6.633 3.724 -4.667 1.00 0.00 C ATOM 765 ND1 HIS A 697 -7.750 4.413 -4.246 1.00 0.00 N ATOM 766 CD2 HIS A 697 -5.630 4.632 -4.713 1.00 0.00 C ATOM 767 CE1 HIS A 697 -7.434 5.683 -4.050 1.00 0.00 C ATOM 768 NE2 HIS A 697 -6.153 5.839 -4.325 1.00 0.00 N ATOM 0 H HIS A 697 -5.658 2.354 -2.725 1.00 0.00 H new ATOM 0 HA HIS A 697 -8.148 1.503 -3.670 1.00 0.00 H new ATOM 0 HB2 HIS A 697 -5.643 1.977 -5.330 1.00 0.00 H new ATOM 0 HB3 HIS A 697 -7.305 2.119 -5.869 1.00 0.00 H new ATOM 0 HD2 HIS A 697 -4.607 4.441 -5.002 1.00 0.00 H new ATOM 0 HE1 HIS A 697 -8.109 6.459 -3.721 1.00 0.00 H new ATOM 0 HE2 HIS A 697 -5.635 6.715 -4.260 1.00 0.00 H new ATOM 777 N ILE A 698 -5.680 -0.641 -4.041 1.00 0.00 N ATOM 778 CA ILE A 698 -5.335 -2.004 -4.443 1.00 0.00 C ATOM 779 C ILE A 698 -5.346 -2.995 -3.282 1.00 0.00 C ATOM 780 O ILE A 698 -5.129 -4.188 -3.488 1.00 0.00 O ATOM 781 CB ILE A 698 -3.944 -2.053 -5.103 1.00 0.00 C ATOM 782 CG1 ILE A 698 -2.860 -1.628 -4.112 1.00 0.00 C ATOM 783 CG2 ILE A 698 -3.910 -1.173 -6.338 1.00 0.00 C ATOM 784 CD1 ILE A 698 -1.592 -2.439 -4.231 1.00 0.00 C ATOM 0 H ILE A 698 -4.942 -0.150 -3.537 1.00 0.00 H new ATOM 0 HA ILE A 698 -6.107 -2.298 -5.154 1.00 0.00 H new ATOM 0 HB ILE A 698 -3.746 -3.081 -5.406 1.00 0.00 H new ATOM 0 HG12 ILE A 698 -2.626 -0.575 -4.269 1.00 0.00 H new ATOM 0 HG13 ILE A 698 -3.248 -1.720 -3.098 1.00 0.00 H new ATOM 0 HG21 ILE A 698 -2.920 -1.220 -6.791 1.00 0.00 H new ATOM 0 HG22 ILE A 698 -4.654 -1.522 -7.054 1.00 0.00 H new ATOM 0 HG23 ILE A 698 -4.132 -0.143 -6.057 1.00 0.00 H new ATOM 0 HD11 ILE A 698 -0.865 -2.086 -3.500 1.00 0.00 H new ATOM 0 HD12 ILE A 698 -1.813 -3.490 -4.045 1.00 0.00 H new ATOM 0 HD13 ILE A 698 -1.181 -2.327 -5.234 1.00 0.00 H new ATOM 796 N CYS A 699 -5.581 -2.516 -2.066 1.00 0.00 N ATOM 797 CA CYS A 699 -5.592 -3.393 -0.902 1.00 0.00 C ATOM 798 C CYS A 699 -6.712 -4.421 -0.995 1.00 0.00 C ATOM 799 O CYS A 699 -7.875 -4.117 -0.726 1.00 0.00 O ATOM 800 CB CYS A 699 -5.732 -2.580 0.383 1.00 0.00 C ATOM 801 SG CYS A 699 -4.935 -3.336 1.819 1.00 0.00 S ATOM 0 H CYS A 699 -5.765 -1.534 -1.861 1.00 0.00 H new ATOM 0 HA CYS A 699 -4.641 -3.926 -0.881 1.00 0.00 H new ATOM 0 HB2 CYS A 699 -5.306 -1.590 0.223 1.00 0.00 H new ATOM 0 HB3 CYS A 699 -6.791 -2.440 0.599 1.00 0.00 H new ATOM 0 HG CYS A 699 -3.954 -4.091 1.423 1.00 0.00 H new