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= 0.841 USER MOD Set 1.2: A 677 CYS SG : rot -53:sc= 0.0364 USER MOD Set 1.3: A 695 HIS : no HD1:sc= -7.04! C(o=-5.9!,f=-7.4!) USER MOD Set 1.4: A 699 CYS SG : rot 119:sc= 0.264 USER MOD Set 2.1: A 696 HIS :FLIP no HE2:sc= -9.71! C(o=-17!,f=-13!) USER MOD Set 2.2: A 697 HIS :FLIP no HD1:sc= -3.59 X(o=-13!,f=-13) USER MOD Set 3.1: A 665 ASN : amide:sc= -3.15 X(o=-3.1,f=-3.4!) 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= -2.9 K(o=-2.9,f=-8.2!) USER MOD Set 4.2: A 689 HIS :FLIP no HE2:sc= -0.0265 F(o=-3.8,f=-2.9) USER MOD Set 5.1: A 669 LYS NZ :NH3+ 168:sc= 0.00298 (180deg=0) USER MOD Set 5.2: A 671 SER OG : rot 180:sc= 0.00258 USER MOD Set 6.1: A 663 CYS SG : rot 151:sc= -0.852 USER MOD Set 6.2: A 666 CYS SG : rot 86:sc= 0.762 USER MOD Set 6.3: A 683 CYS SG : rot -20:sc= 1.26 USER MOD Set 6.4: A 687 CYS SG : rot 12:sc= 1.75 USER MOD Single : A 662 SER OG : rot -12:sc= 0.615 USER MOD Single : A 673 THR OG1 : rot 135:sc= -0.27 USER MOD Single : A 675 SER OG : rot -93:sc= 1.3 USER MOD Single : A 678 ASN : amide:sc= -0.431 X(o=-0.43,f=0) USER MOD Single : A 679 THR OG1 : rot 63:sc= 0.123 USER MOD Single : A 682 TYR OH : rot 180:sc= -0.6 USER MOD Single : A 685 SER OG : rot 180:sc= 0.0265 USER MOD Single : A 694 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B1104 ASN : amide:sc= -0.0843 X(o=-0.084,f=0) USER MOD Single : B1110 SER OG : rot 30:sc= 0.0417 USER MOD Single : B1111 SER OG : rot 30:sc= 0.621 USER MOD ----------------------------------------------------------------- ATOM 45 N ASN B1104 -9.056 3.024 8.290 1.00 0.00 N ATOM 46 CA ASN B1104 -8.061 2.303 9.074 1.00 0.00 C ATOM 47 C ASN B1104 -7.698 0.977 8.407 1.00 0.00 C ATOM 48 O ASN B1104 -8.476 0.023 8.447 1.00 0.00 O ATOM 49 CB ASN B1104 -8.587 2.045 10.486 1.00 0.00 C ATOM 50 CG ASN B1104 -9.109 3.305 11.149 1.00 0.00 C ATOM 51 OD1 ASN B1104 -10.214 3.324 11.691 1.00 0.00 O ATOM 52 ND2 ASN B1104 -8.313 4.368 11.108 1.00 0.00 N ATOM 0 HA ASN B1104 -7.164 2.919 9.132 1.00 0.00 H new ATOM 0 HB2 ASN B1104 -9.385 1.303 10.444 1.00 0.00 H new ATOM 0 HB3 ASN B1104 -7.789 1.621 11.096 1.00 0.00 H new ATOM 0 HD21 ASN B1104 -8.610 5.245 11.537 1.00 0.00 H new ATOM 0 HD22 ASN B1104 -7.405 4.308 10.648 1.00 0.00 H new ATOM 59 N PRO B1105 -6.510 0.896 7.782 1.00 0.00 N ATOM 60 CA PRO B1105 -6.057 -0.323 7.106 1.00 0.00 C ATOM 61 C PRO B1105 -5.702 -1.437 8.089 1.00 0.00 C ATOM 62 O PRO B1105 -5.435 -1.178 9.263 1.00 0.00 O ATOM 63 CB PRO B1105 -4.810 0.132 6.347 1.00 0.00 C ATOM 64 CG PRO B1105 -4.302 1.299 7.118 1.00 0.00 C ATOM 65 CD PRO B1105 -5.518 1.984 7.682 1.00 0.00 C ATOM 0 HA PRO B1105 -6.833 -0.743 6.467 1.00 0.00 H new ATOM 0 HB2 PRO B1105 -4.066 -0.663 6.296 1.00 0.00 H new ATOM 0 HB3 PRO B1105 -5.051 0.410 5.321 1.00 0.00 H new ATOM 0 HG2 PRO B1105 -3.630 0.978 7.914 1.00 0.00 H new ATOM 0 HG3 PRO B1105 -3.736 1.974 6.476 1.00 0.00 H new ATOM 0 HD2 PRO B1105 -5.312 2.430 8.655 1.00 0.00 H new ATOM 0 HD3 PRO B1105 -5.866 2.786 7.030 1.00 0.00 H new ATOM 73 N PRO B1106 -5.691 -2.695 7.617 1.00 0.00 N ATOM 74 CA PRO B1106 -5.363 -3.853 8.458 1.00 0.00 C ATOM 75 C PRO B1106 -3.998 -3.711 9.128 1.00 0.00 C ATOM 76 O PRO B1106 -3.253 -2.773 8.845 1.00 0.00 O ATOM 77 CB PRO B1106 -5.358 -5.025 7.471 1.00 0.00 C ATOM 78 CG PRO B1106 -6.209 -4.572 6.336 1.00 0.00 C ATOM 79 CD PRO B1106 -5.995 -3.089 6.230 1.00 0.00 C ATOM 0 HA PRO B1106 -6.072 -3.976 9.277 1.00 0.00 H new ATOM 0 HB2 PRO B1106 -4.346 -5.257 7.138 1.00 0.00 H new ATOM 0 HB3 PRO B1106 -5.759 -5.929 7.929 1.00 0.00 H new ATOM 0 HG2 PRO B1106 -5.927 -5.075 5.411 1.00 0.00 H new ATOM 0 HG3 PRO B1106 -7.259 -4.804 6.518 1.00 0.00 H new ATOM 0 HD2 PRO B1106 -5.175 -2.847 5.553 1.00 0.00 H new ATOM 0 HD3 PRO B1106 -6.881 -2.580 5.851 1.00 0.00 H new ATOM 87 N PRO B1107 -3.652 -4.645 10.032 1.00 0.00 N ATOM 88 CA PRO B1107 -2.371 -4.618 10.746 1.00 0.00 C ATOM 89 C PRO B1107 -1.196 -5.021 9.860 1.00 0.00 C ATOM 90 O PRO B1107 -1.378 -5.661 8.824 1.00 0.00 O ATOM 91 CB PRO B1107 -2.572 -5.645 11.861 1.00 0.00 C ATOM 92 CG PRO B1107 -3.565 -6.606 11.306 1.00 0.00 C ATOM 93 CD PRO B1107 -4.484 -5.797 10.433 1.00 0.00 C ATOM 0 HA PRO B1107 -2.125 -3.617 11.101 1.00 0.00 H new ATOM 0 HB2 PRO B1107 -1.637 -6.143 12.116 1.00 0.00 H new ATOM 0 HB3 PRO B1107 -2.941 -5.175 12.772 1.00 0.00 H new ATOM 0 HG2 PRO B1107 -3.071 -7.389 10.731 1.00 0.00 H new ATOM 0 HG3 PRO B1107 -4.119 -7.099 12.105 1.00 0.00 H new ATOM 0 HD2 PRO B1107 -4.822 -6.368 9.568 1.00 0.00 H new ATOM 0 HD3 PRO B1107 -5.375 -5.479 10.974 1.00 0.00 H new ATOM 101 N LEU B1108 0.008 -4.641 10.276 1.00 0.00 N ATOM 102 CA LEU B1108 1.217 -4.963 9.525 1.00 0.00 C ATOM 103 C LEU B1108 1.871 -6.230 10.072 1.00 0.00 C ATOM 104 O LEU B1108 1.846 -6.481 11.277 1.00 0.00 O ATOM 105 CB LEU B1108 2.207 -3.796 9.589 1.00 0.00 C ATOM 106 CG LEU B1108 2.193 -2.862 8.377 1.00 0.00 C ATOM 107 CD1 LEU B1108 3.147 -1.695 8.590 1.00 0.00 C ATOM 108 CD2 LEU B1108 2.557 -3.624 7.112 1.00 0.00 C ATOM 0 H LEU B1108 0.173 -4.109 11.130 1.00 0.00 H new ATOM 0 HA LEU B1108 0.937 -5.137 8.486 1.00 0.00 H new ATOM 0 HB2 LEU B1108 1.994 -3.209 10.482 1.00 0.00 H new ATOM 0 HB3 LEU B1108 3.213 -4.200 9.705 1.00 0.00 H new ATOM 0 HG LEU B1108 1.185 -2.465 8.261 1.00 0.00 H new ATOM 0 HD11 LEU B1108 3.123 -1.042 7.718 1.00 0.00 H new ATOM 0 HD12 LEU B1108 2.843 -1.133 9.473 1.00 0.00 H new ATOM 0 HD13 LEU B1108 4.159 -2.074 8.732 1.00 0.00 H new ATOM 0 HD21 LEU B1108 2.542 -2.944 6.260 1.00 0.00 H new ATOM 0 HD22 LEU B1108 3.555 -4.050 7.218 1.00 0.00 H new ATOM 0 HD23 LEU B1108 1.836 -4.425 6.949 1.00 0.00 H new ATOM 120 N ILE B1109 2.459 -7.022 9.180 1.00 0.00 N ATOM 121 CA ILE B1109 3.124 -8.258 9.581 1.00 0.00 C ATOM 122 C ILE B1109 4.624 -8.181 9.318 1.00 0.00 C ATOM 123 O ILE B1109 5.052 -7.951 8.187 1.00 0.00 O ATOM 124 CB ILE B1109 2.544 -9.489 8.845 1.00 0.00 C ATOM 125 CG1 ILE B1109 2.045 -9.108 7.451 1.00 0.00 C ATOM 126 CG2 ILE B1109 1.415 -10.105 9.656 1.00 0.00 C ATOM 127 CD1 ILE B1109 1.684 -10.301 6.592 1.00 0.00 C ATOM 0 H ILE B1109 2.489 -6.831 8.178 1.00 0.00 H new ATOM 0 HA ILE B1109 2.947 -8.376 10.650 1.00 0.00 H new ATOM 0 HB ILE B1109 3.341 -10.224 8.733 1.00 0.00 H new ATOM 0 HG12 ILE B1109 1.171 -8.464 7.550 1.00 0.00 H new ATOM 0 HG13 ILE B1109 2.815 -8.525 6.945 1.00 0.00 H new ATOM 0 HG21 ILE B1109 1.016 -10.970 9.126 1.00 0.00 H new ATOM 0 HG22 ILE B1109 1.795 -10.418 10.629 1.00 0.00 H new ATOM 0 HG23 ILE B1109 0.624 -9.369 9.796 1.00 0.00 H new ATOM 0 HD11 ILE B1109 1.338 -9.956 5.618 1.00 0.00 H new ATOM 0 HD12 ILE B1109 2.561 -10.935 6.462 1.00 0.00 H new ATOM 0 HD13 ILE B1109 0.892 -10.872 7.077 1.00 0.00 H new ATOM 139 N SER B1110 5.418 -8.376 10.365 1.00 0.00 N ATOM 140 CA SER B1110 6.870 -8.327 10.239 1.00 0.00 C ATOM 141 C SER B1110 7.436 -9.707 9.922 1.00 0.00 C ATOM 142 O SER B1110 7.119 -10.688 10.593 1.00 0.00 O ATOM 143 CB SER B1110 7.499 -7.788 11.524 1.00 0.00 C ATOM 144 OG SER B1110 7.087 -8.541 12.650 1.00 0.00 O ATOM 0 H SER B1110 5.082 -8.569 11.308 1.00 0.00 H new ATOM 0 HA SER B1110 7.114 -7.656 9.416 1.00 0.00 H new ATOM 0 HB2 SER B1110 8.585 -7.818 11.441 1.00 0.00 H new ATOM 0 HB3 SER B1110 7.218 -6.743 11.659 1.00 0.00 H new ATOM 0 HG SER B1110 6.908 -9.465 12.378 1.00 0.00 H new ATOM 150 N SER B1111 8.277 -9.773 8.895 1.00 0.00 N ATOM 151 CA SER B1111 8.889 -11.033 8.487 1.00 0.00 C ATOM 152 C SER B1111 10.410 -10.920 8.474 1.00 0.00 C ATOM 153 O SER B1111 10.976 -10.107 7.744 1.00 0.00 O ATOM 154 CB SER B1111 8.384 -11.444 7.102 1.00 0.00 C ATOM 155 OG SER B1111 8.821 -10.532 6.110 1.00 0.00 O ATOM 0 H SER B1111 8.550 -8.969 8.330 1.00 0.00 H new ATOM 0 HA SER B1111 8.606 -11.797 9.211 1.00 0.00 H new ATOM 0 HB2 SER B1111 8.742 -12.445 6.863 1.00 0.00 H new ATOM 0 HB3 SER B1111 7.295 -11.487 7.106 1.00 0.00 H new ATOM 0 HG SER B1111 9.680 -10.143 6.378 1.00 0.00 H new ATOM 243 N SER A 662 11.672 -3.525 0.167 1.00 0.00 N ATOM 244 CA SER A 662 11.693 -2.088 -0.082 1.00 0.00 C ATOM 245 C SER A 662 10.370 -1.445 0.324 1.00 0.00 C ATOM 246 O SER A 662 9.297 -1.936 -0.025 1.00 0.00 O ATOM 247 CB SER A 662 11.981 -1.808 -1.558 1.00 0.00 C ATOM 248 OG SER A 662 11.590 -2.901 -2.371 1.00 0.00 O ATOM 0 HA SER A 662 12.487 -1.652 0.523 1.00 0.00 H new ATOM 0 HB2 SER A 662 11.449 -0.909 -1.871 1.00 0.00 H new ATOM 0 HB3 SER A 662 13.045 -1.612 -1.693 1.00 0.00 H new ATOM 0 HG SER A 662 11.396 -3.677 -1.805 1.00 0.00 H new ATOM 254 N CYS A 663 10.456 -0.345 1.064 1.00 0.00 N ATOM 255 CA CYS A 663 9.271 0.368 1.523 1.00 0.00 C ATOM 256 C CYS A 663 8.537 1.019 0.354 1.00 0.00 C ATOM 257 O CYS A 663 9.125 1.777 -0.416 1.00 0.00 O ATOM 258 CB CYS A 663 9.674 1.432 2.542 1.00 0.00 C ATOM 259 SG CYS A 663 8.329 1.993 3.610 1.00 0.00 S ATOM 0 H CYS A 663 11.338 0.073 1.359 1.00 0.00 H new ATOM 0 HA CYS A 663 8.597 -0.349 1.991 1.00 0.00 H new ATOM 0 HB2 CYS A 663 10.475 1.035 3.166 1.00 0.00 H new ATOM 0 HB3 CYS A 663 10.081 2.292 2.009 1.00 0.00 H new ATOM 0 HG CYS A 663 8.813 2.369 4.756 1.00 0.00 H new ATOM 264 N TRP A 664 7.248 0.718 0.229 1.00 0.00 N ATOM 265 CA TRP A 664 6.433 1.272 -0.847 1.00 0.00 C ATOM 266 C TRP A 664 6.323 2.794 -0.741 1.00 0.00 C ATOM 267 O TRP A 664 5.998 3.472 -1.715 1.00 0.00 O ATOM 268 CB TRP A 664 5.032 0.652 -0.828 1.00 0.00 C ATOM 269 CG TRP A 664 5.004 -0.779 -1.269 1.00 0.00 C ATOM 270 CD1 TRP A 664 5.994 -1.706 -1.104 1.00 0.00 C ATOM 271 CD2 TRP A 664 3.931 -1.451 -1.946 1.00 0.00 C ATOM 272 NE1 TRP A 664 5.603 -2.912 -1.636 1.00 0.00 N ATOM 273 CE2 TRP A 664 4.343 -2.780 -2.158 1.00 0.00 C ATOM 274 CE3 TRP A 664 2.663 -1.061 -2.392 1.00 0.00 C ATOM 275 CZ2 TRP A 664 3.535 -3.719 -2.796 1.00 0.00 C ATOM 276 CZ3 TRP A 664 1.863 -1.994 -3.024 1.00 0.00 C ATOM 277 CH2 TRP A 664 2.301 -3.309 -3.220 1.00 0.00 C ATOM 0 H TRP A 664 6.745 0.093 0.860 1.00 0.00 H new ATOM 0 HA TRP A 664 6.925 1.030 -1.789 1.00 0.00 H new ATOM 0 HB2 TRP A 664 4.627 0.720 0.182 1.00 0.00 H new ATOM 0 HB3 TRP A 664 4.377 1.236 -1.474 1.00 0.00 H new ATOM 0 HD1 TRP A 664 6.944 -1.519 -0.626 1.00 0.00 H new ATOM 0 HE1 TRP A 664 6.160 -3.766 -1.641 1.00 0.00 H new ATOM 0 HE3 TRP A 664 2.316 -0.049 -2.245 1.00 0.00 H new ATOM 0 HZ2 TRP A 664 3.871 -4.734 -2.950 1.00 0.00 H new ATOM 0 HZ3 TRP A 664 0.883 -1.704 -3.373 1.00 0.00 H new ATOM 0 HH2 TRP A 664 1.651 -4.014 -3.716 1.00 0.00 H new ATOM 288 N ASN A 665 6.586 3.324 0.454 1.00 0.00 N ATOM 289 CA ASN A 665 6.506 4.762 0.696 1.00 0.00 C ATOM 290 C ASN A 665 7.895 5.403 0.731 1.00 0.00 C ATOM 291 O ASN A 665 8.214 6.262 -0.092 1.00 0.00 O ATOM 292 CB ASN A 665 5.774 5.027 2.019 1.00 0.00 C ATOM 293 CG ASN A 665 6.064 6.404 2.592 1.00 0.00 C ATOM 294 OD1 ASN A 665 5.869 7.421 1.928 1.00 0.00 O ATOM 295 ND2 ASN A 665 6.541 6.439 3.830 1.00 0.00 N ATOM 0 H ASN A 665 6.857 2.776 1.270 1.00 0.00 H new ATOM 0 HA ASN A 665 5.950 5.212 -0.127 1.00 0.00 H new ATOM 0 HB2 ASN A 665 4.700 4.924 1.861 1.00 0.00 H new ATOM 0 HB3 ASN A 665 6.063 4.268 2.746 1.00 0.00 H new ATOM 0 HD21 ASN A 665 6.761 7.334 4.267 1.00 0.00 H new ATOM 0 HD22 ASN A 665 6.687 5.571 4.345 1.00 0.00 H new ATOM 302 N CYS A 666 8.710 4.990 1.698 1.00 0.00 N ATOM 303 CA CYS A 666 10.056 5.534 1.853 1.00 0.00 C ATOM 304 C CYS A 666 10.871 5.393 0.571 1.00 0.00 C ATOM 305 O CYS A 666 11.307 6.390 -0.005 1.00 0.00 O ATOM 306 CB CYS A 666 10.781 4.845 3.012 1.00 0.00 C ATOM 307 SG CYS A 666 10.181 5.328 4.648 1.00 0.00 S ATOM 0 H CYS A 666 8.461 4.280 2.387 1.00 0.00 H new ATOM 0 HA CYS A 666 9.956 6.597 2.073 1.00 0.00 H new ATOM 0 HB2 CYS A 666 10.676 3.766 2.902 1.00 0.00 H new ATOM 0 HB3 CYS A 666 11.845 5.070 2.946 1.00 0.00 H new ATOM 0 HG CYS A 666 9.164 4.586 4.974 1.00 0.00 H new ATOM 312 N GLY A 667 11.084 4.157 0.127 1.00 0.00 N ATOM 313 CA GLY A 667 11.853 3.931 -1.081 1.00 0.00 C ATOM 314 C GLY A 667 13.278 3.502 -0.786 1.00 0.00 C ATOM 315 O GLY A 667 14.167 3.663 -1.622 1.00 0.00 O ATOM 0 H GLY A 667 10.738 3.312 0.582 1.00 0.00 H new ATOM 0 HA2 GLY A 667 11.363 3.166 -1.683 1.00 0.00 H new ATOM 0 HA3 GLY A 667 11.867 4.844 -1.676 1.00 0.00 H new ATOM 319 N ARG A 668 13.495 2.954 0.407 1.00 0.00 N ATOM 320 CA ARG A 668 14.821 2.501 0.811 1.00 0.00 C ATOM 321 C ARG A 668 14.788 1.036 1.233 1.00 0.00 C ATOM 322 O ARG A 668 15.463 0.193 0.641 1.00 0.00 O ATOM 323 CB ARG A 668 15.351 3.363 1.958 1.00 0.00 C ATOM 324 CG ARG A 668 16.868 3.468 1.990 1.00 0.00 C ATOM 325 CD ARG A 668 17.429 3.077 3.348 1.00 0.00 C ATOM 326 NE ARG A 668 17.706 1.645 3.434 1.00 0.00 N ATOM 327 CZ ARG A 668 18.508 1.099 4.346 1.00 0.00 C ATOM 328 NH1 ARG A 668 19.110 1.860 5.252 1.00 0.00 N ATOM 329 NH2 ARG A 668 18.706 -0.212 4.354 1.00 0.00 N ATOM 0 H ARG A 668 12.769 2.813 1.110 1.00 0.00 H new ATOM 0 HA ARG A 668 15.488 2.600 -0.045 1.00 0.00 H new ATOM 0 HB2 ARG A 668 14.928 4.364 1.875 1.00 0.00 H new ATOM 0 HB3 ARG A 668 15.004 2.948 2.904 1.00 0.00 H new ATOM 0 HG2 ARG A 668 17.294 2.824 1.221 1.00 0.00 H new ATOM 0 HG3 ARG A 668 17.167 4.489 1.752 1.00 0.00 H new ATOM 0 HD2 ARG A 668 18.346 3.636 3.536 1.00 0.00 H new ATOM 0 HD3 ARG A 668 16.720 3.357 4.127 1.00 0.00 H new ATOM 0 HE ARG A 668 17.259 1.028 2.756 1.00 0.00 H new ATOM 0 HH11 ARG A 668 18.959 2.869 5.252 1.00 0.00 H new ATOM 0 HH12 ARG A 668 19.723 1.436 5.948 1.00 0.00 H new ATOM 0 HH21 ARG A 668 18.244 -0.802 3.662 1.00 0.00 H new ATOM 0 HH22 ARG A 668 19.320 -0.631 5.052 1.00 0.00 H new ATOM 343 N LYS A 669 13.997 0.738 2.259 1.00 0.00 N ATOM 344 CA LYS A 669 13.876 -0.626 2.757 1.00 0.00 C ATOM 345 C LYS A 669 12.653 -0.778 3.658 1.00 0.00 C ATOM 346 O LYS A 669 12.207 0.184 4.286 1.00 0.00 O ATOM 347 CB LYS A 669 15.145 -1.030 3.516 1.00 0.00 C ATOM 348 CG LYS A 669 15.261 -0.405 4.899 1.00 0.00 C ATOM 349 CD LYS A 669 14.534 -1.234 5.946 1.00 0.00 C ATOM 350 CE LYS A 669 15.508 -1.967 6.856 1.00 0.00 C ATOM 351 NZ LYS A 669 15.221 -3.428 6.914 1.00 0.00 N ATOM 0 H LYS A 669 13.431 1.423 2.761 1.00 0.00 H new ATOM 0 HA LYS A 669 13.749 -1.287 1.899 1.00 0.00 H new ATOM 0 HB2 LYS A 669 15.167 -2.115 3.615 1.00 0.00 H new ATOM 0 HB3 LYS A 669 16.016 -0.746 2.925 1.00 0.00 H new ATOM 0 HG2 LYS A 669 16.312 -0.313 5.171 1.00 0.00 H new ATOM 0 HG3 LYS A 669 14.848 0.603 4.880 1.00 0.00 H new ATOM 0 HD2 LYS A 669 13.894 -0.585 6.544 1.00 0.00 H new ATOM 0 HD3 LYS A 669 13.883 -1.956 5.452 1.00 0.00 H new ATOM 0 HE2 LYS A 669 16.526 -1.811 6.499 1.00 0.00 H new ATOM 0 HE3 LYS A 669 15.454 -1.546 7.860 1.00 0.00 H new ATOM 0 HZ1 LYS A 669 16.015 -3.920 7.372 1.00 0.00 H new ATOM 0 HZ2 LYS A 669 14.351 -3.589 7.461 1.00 0.00 H new ATOM 0 HZ3 LYS A 669 15.097 -3.796 5.949 1.00 0.00 H new ATOM 365 N ALA A 670 12.118 -1.992 3.719 1.00 0.00 N ATOM 366 CA ALA A 670 10.950 -2.278 4.544 1.00 0.00 C ATOM 367 C ALA A 670 11.046 -3.662 5.176 1.00 0.00 C ATOM 368 O ALA A 670 11.558 -4.599 4.562 1.00 0.00 O ATOM 369 CB ALA A 670 9.679 -2.161 3.715 1.00 0.00 C ATOM 0 H ALA A 670 12.476 -2.797 3.205 1.00 0.00 H new ATOM 0 HA ALA A 670 10.917 -1.544 5.349 1.00 0.00 H new ATOM 0 HB1 ALA A 670 8.814 -2.377 4.342 1.00 0.00 H new ATOM 0 HB2 ALA A 670 9.596 -1.149 3.318 1.00 0.00 H new ATOM 0 HB3 ALA A 670 9.716 -2.873 2.890 1.00 0.00 H new ATOM 375 N SER A 671 10.562 -3.785 6.410 1.00 0.00 N ATOM 376 CA SER A 671 10.604 -5.055 7.128 1.00 0.00 C ATOM 377 C SER A 671 9.203 -5.537 7.506 1.00 0.00 C ATOM 378 O SER A 671 9.044 -6.640 8.031 1.00 0.00 O ATOM 379 CB SER A 671 11.461 -4.919 8.388 1.00 0.00 C ATOM 380 OG SER A 671 12.810 -5.266 8.127 1.00 0.00 O ATOM 0 H SER A 671 10.136 -3.020 6.933 1.00 0.00 H new ATOM 0 HA SER A 671 11.047 -5.796 6.462 1.00 0.00 H new ATOM 0 HB2 SER A 671 11.411 -3.895 8.757 1.00 0.00 H new ATOM 0 HB3 SER A 671 11.063 -5.561 9.174 1.00 0.00 H new ATOM 0 HG SER A 671 13.337 -5.169 8.947 1.00 0.00 H new ATOM 386 N GLU A 672 8.190 -4.718 7.237 1.00 0.00 N ATOM 387 CA GLU A 672 6.813 -5.084 7.555 1.00 0.00 C ATOM 388 C GLU A 672 6.025 -5.359 6.279 1.00 0.00 C ATOM 389 O GLU A 672 6.397 -4.906 5.197 1.00 0.00 O ATOM 390 CB GLU A 672 6.125 -3.981 8.366 1.00 0.00 C ATOM 391 CG GLU A 672 7.038 -3.282 9.364 1.00 0.00 C ATOM 392 CD GLU A 672 7.086 -3.989 10.704 1.00 0.00 C ATOM 393 OE1 GLU A 672 6.097 -4.669 11.053 1.00 0.00 O ATOM 394 OE2 GLU A 672 8.112 -3.864 11.405 1.00 0.00 O ATOM 0 H GLU A 672 8.295 -3.801 6.802 1.00 0.00 H new ATOM 0 HA GLU A 672 6.839 -5.991 8.158 1.00 0.00 H new ATOM 0 HB2 GLU A 672 5.720 -3.238 7.679 1.00 0.00 H new ATOM 0 HB3 GLU A 672 5.280 -4.413 8.903 1.00 0.00 H new ATOM 0 HG2 GLU A 672 8.045 -3.225 8.951 1.00 0.00 H new ATOM 0 HG3 GLU A 672 6.695 -2.258 9.510 1.00 0.00 H new ATOM 401 N THR A 673 4.948 -6.122 6.413 1.00 0.00 N ATOM 402 CA THR A 673 4.118 -6.483 5.271 1.00 0.00 C ATOM 403 C THR A 673 2.638 -6.253 5.562 1.00 0.00 C ATOM 404 O THR A 673 2.154 -6.541 6.655 1.00 0.00 O ATOM 405 CB THR A 673 4.360 -7.947 4.888 1.00 0.00 C ATOM 406 OG1 THR A 673 5.697 -8.138 4.465 1.00 0.00 O ATOM 407 CG2 THR A 673 3.455 -8.440 3.778 1.00 0.00 C ATOM 0 H THR A 673 4.628 -6.504 7.303 1.00 0.00 H new ATOM 0 HA THR A 673 4.398 -5.841 4.436 1.00 0.00 H new ATOM 0 HB THR A 673 4.142 -8.518 5.790 1.00 0.00 H new ATOM 0 HG1 THR A 673 6.060 -8.947 4.883 1.00 0.00 H new ATOM 0 HG21 THR A 673 3.682 -9.483 3.560 1.00 0.00 H new ATOM 0 HG22 THR A 673 2.415 -8.353 4.091 1.00 0.00 H new ATOM 0 HG23 THR A 673 3.616 -7.839 2.883 1.00 0.00 H new ATOM 415 N CYS A 674 1.922 -5.736 4.572 1.00 0.00 N ATOM 416 CA CYS A 674 0.495 -5.477 4.717 1.00 0.00 C ATOM 417 C CYS A 674 -0.275 -6.793 4.799 1.00 0.00 C ATOM 418 O CYS A 674 -0.424 -7.501 3.804 1.00 0.00 O ATOM 419 CB CYS A 674 -0.006 -4.642 3.537 1.00 0.00 C ATOM 420 SG CYS A 674 -1.786 -4.331 3.546 1.00 0.00 S ATOM 0 H CYS A 674 2.306 -5.488 3.660 1.00 0.00 H new ATOM 0 HA CYS A 674 0.329 -4.920 5.639 1.00 0.00 H new ATOM 0 HB2 CYS A 674 0.518 -3.686 3.536 1.00 0.00 H new ATOM 0 HB3 CYS A 674 0.257 -5.151 2.610 1.00 0.00 H new ATOM 0 HG CYS A 674 -2.015 -3.108 3.169 1.00 0.00 H new ATOM 425 N SER A 675 -0.754 -7.116 5.998 1.00 0.00 N ATOM 426 CA SER A 675 -1.499 -8.352 6.223 1.00 0.00 C ATOM 427 C SER A 675 -2.850 -8.345 5.508 1.00 0.00 C ATOM 428 O SER A 675 -3.521 -9.375 5.432 1.00 0.00 O ATOM 429 CB SER A 675 -1.706 -8.578 7.721 1.00 0.00 C ATOM 430 OG SER A 675 -2.751 -7.761 8.220 1.00 0.00 O ATOM 0 H SER A 675 -0.639 -6.538 6.830 1.00 0.00 H new ATOM 0 HA SER A 675 -0.908 -9.168 5.808 1.00 0.00 H new ATOM 0 HB2 SER A 675 -1.940 -9.626 7.905 1.00 0.00 H new ATOM 0 HB3 SER A 675 -0.782 -8.359 8.256 1.00 0.00 H new ATOM 0 HG SER A 675 -2.376 -6.922 8.562 1.00 0.00 H new ATOM 436 N GLY A 676 -3.248 -7.190 4.982 1.00 0.00 N ATOM 437 CA GLY A 676 -4.517 -7.095 4.284 1.00 0.00 C ATOM 438 C GLY A 676 -4.465 -7.741 2.914 1.00 0.00 C ATOM 439 O GLY A 676 -5.286 -8.602 2.597 1.00 0.00 O ATOM 0 H GLY A 676 -2.716 -6.321 5.027 1.00 0.00 H new ATOM 0 HA2 GLY A 676 -5.295 -7.573 4.880 1.00 0.00 H new ATOM 0 HA3 GLY A 676 -4.795 -6.046 4.179 1.00 0.00 H new ATOM 443 N CYS A 677 -3.494 -7.338 2.103 1.00 0.00 N ATOM 444 CA CYS A 677 -3.338 -7.897 0.766 1.00 0.00 C ATOM 445 C CYS A 677 -2.115 -8.814 0.691 1.00 0.00 C ATOM 446 O CYS A 677 -1.923 -9.526 -0.295 1.00 0.00 O ATOM 447 CB CYS A 677 -3.222 -6.779 -0.271 1.00 0.00 C ATOM 448 SG CYS A 677 -1.808 -5.682 -0.021 1.00 0.00 S ATOM 0 H CYS A 677 -2.804 -6.628 2.347 1.00 0.00 H new ATOM 0 HA CYS A 677 -4.225 -8.492 0.546 1.00 0.00 H new ATOM 0 HB2 CYS A 677 -3.151 -7.225 -1.263 1.00 0.00 H new ATOM 0 HB3 CYS A 677 -4.136 -6.185 -0.253 1.00 0.00 H new ATOM 0 HG CYS A 677 -1.819 -5.231 1.198 1.00 0.00 H new ATOM 453 N ASN A 678 -1.287 -8.789 1.737 1.00 0.00 N ATOM 454 CA ASN A 678 -0.085 -9.617 1.787 1.00 0.00 C ATOM 455 C ASN A 678 0.860 -9.284 0.635 1.00 0.00 C ATOM 456 O ASN A 678 1.670 -10.117 0.225 1.00 0.00 O ATOM 457 CB ASN A 678 -0.460 -11.100 1.741 1.00 0.00 C ATOM 458 CG ASN A 678 -1.178 -11.553 2.997 1.00 0.00 C ATOM 459 OD1 ASN A 678 -2.271 -12.116 2.933 1.00 0.00 O ATOM 460 ND2 ASN A 678 -0.565 -11.308 4.150 1.00 0.00 N ATOM 0 H ASN A 678 -1.429 -8.204 2.560 1.00 0.00 H new ATOM 0 HA ASN A 678 0.429 -9.406 2.725 1.00 0.00 H new ATOM 0 HB2 ASN A 678 -1.096 -11.285 0.875 1.00 0.00 H new ATOM 0 HB3 ASN A 678 0.442 -11.696 1.606 1.00 0.00 H new ATOM 0 HD21 ASN A 678 -1.000 -11.589 5.029 1.00 0.00 H new ATOM 0 HD22 ASN A 678 0.341 -10.839 4.156 1.00 0.00 H new ATOM 467 N THR A 679 0.742 -8.071 0.105 1.00 0.00 N ATOM 468 CA THR A 679 1.577 -7.644 -1.014 1.00 0.00 C ATOM 469 C THR A 679 2.372 -6.383 -0.686 1.00 0.00 C ATOM 470 O THR A 679 3.518 -6.230 -1.110 1.00 0.00 O ATOM 471 CB THR A 679 0.707 -7.399 -2.248 1.00 0.00 C ATOM 472 OG1 THR A 679 0.033 -8.584 -2.631 1.00 0.00 O ATOM 473 CG2 THR A 679 1.487 -6.905 -3.449 1.00 0.00 C ATOM 0 H THR A 679 0.079 -7.368 0.430 1.00 0.00 H new ATOM 0 HA THR A 679 2.291 -8.443 -1.215 1.00 0.00 H new ATOM 0 HB THR A 679 0.003 -6.622 -1.951 1.00 0.00 H new ATOM 0 HG1 THR A 679 -0.576 -8.860 -1.915 1.00 0.00 H new ATOM 0 HG21 THR A 679 0.807 -6.753 -4.287 1.00 0.00 H new ATOM 0 HG22 THR A 679 1.976 -5.963 -3.203 1.00 0.00 H new ATOM 0 HG23 THR A 679 2.240 -7.644 -3.723 1.00 0.00 H new ATOM 481 N ALA A 680 1.751 -5.480 0.061 1.00 0.00 N ATOM 482 CA ALA A 680 2.391 -4.224 0.437 1.00 0.00 C ATOM 483 C ALA A 680 3.473 -4.433 1.490 1.00 0.00 C ATOM 484 O ALA A 680 3.436 -5.394 2.257 1.00 0.00 O ATOM 485 CB ALA A 680 1.351 -3.236 0.942 1.00 0.00 C ATOM 0 H ALA A 680 0.803 -5.593 0.420 1.00 0.00 H new ATOM 0 HA ALA A 680 2.871 -3.819 -0.454 1.00 0.00 H new ATOM 0 HB1 ALA A 680 1.841 -2.303 1.220 1.00 0.00 H new ATOM 0 HB2 ALA A 680 0.621 -3.043 0.156 1.00 0.00 H new ATOM 0 HB3 ALA A 680 0.845 -3.653 1.813 1.00 0.00 H new ATOM 491 N ARG A 681 4.432 -3.511 1.523 1.00 0.00 N ATOM 492 CA ARG A 681 5.527 -3.572 2.482 1.00 0.00 C ATOM 493 C ARG A 681 5.821 -2.184 3.042 1.00 0.00 C ATOM 494 O ARG A 681 5.765 -1.190 2.319 1.00 0.00 O ATOM 495 CB ARG A 681 6.782 -4.139 1.816 1.00 0.00 C ATOM 496 CG ARG A 681 6.639 -5.589 1.383 1.00 0.00 C ATOM 497 CD ARG A 681 7.152 -6.542 2.450 1.00 0.00 C ATOM 498 NE ARG A 681 8.578 -6.824 2.293 1.00 0.00 N ATOM 499 CZ ARG A 681 9.177 -7.916 2.765 1.00 0.00 C ATOM 500 NH1 ARG A 681 8.481 -8.831 3.428 1.00 0.00 N ATOM 501 NH2 ARG A 681 10.478 -8.092 2.575 1.00 0.00 N ATOM 0 H ARG A 681 4.471 -2.710 0.893 1.00 0.00 H new ATOM 0 HA ARG A 681 5.232 -4.228 3.301 1.00 0.00 H new ATOM 0 HB2 ARG A 681 7.027 -3.531 0.945 1.00 0.00 H new ATOM 0 HB3 ARG A 681 7.620 -4.056 2.509 1.00 0.00 H new ATOM 0 HG2 ARG A 681 5.592 -5.806 1.173 1.00 0.00 H new ATOM 0 HG3 ARG A 681 7.189 -5.749 0.456 1.00 0.00 H new ATOM 0 HD2 ARG A 681 6.974 -6.112 3.436 1.00 0.00 H new ATOM 0 HD3 ARG A 681 6.591 -7.475 2.403 1.00 0.00 H new ATOM 0 HE ARG A 681 9.149 -6.143 1.792 1.00 0.00 H new ATOM 0 HH11 ARG A 681 7.481 -8.700 3.579 1.00 0.00 H new ATOM 0 HH12 ARG A 681 8.946 -9.665 3.787 1.00 0.00 H new ATOM 0 HH21 ARG A 681 11.019 -7.391 2.068 1.00 0.00 H new ATOM 0 HH22 ARG A 681 10.938 -8.928 2.936 1.00 0.00 H new ATOM 515 N TYR A 682 6.136 -2.120 4.332 1.00 0.00 N ATOM 516 CA TYR A 682 6.440 -0.849 4.980 1.00 0.00 C ATOM 517 C TYR A 682 7.382 -1.057 6.161 1.00 0.00 C ATOM 518 O TYR A 682 7.347 -2.096 6.818 1.00 0.00 O ATOM 519 CB TYR A 682 5.152 -0.170 5.449 1.00 0.00 C ATOM 520 CG TYR A 682 4.260 0.282 4.315 1.00 0.00 C ATOM 521 CD1 TYR A 682 4.535 1.448 3.612 1.00 0.00 C ATOM 522 CD2 TYR A 682 3.143 -0.459 3.945 1.00 0.00 C ATOM 523 CE1 TYR A 682 3.723 1.865 2.573 1.00 0.00 C ATOM 524 CE2 TYR A 682 2.327 -0.049 2.908 1.00 0.00 C ATOM 525 CZ TYR A 682 2.621 1.113 2.225 1.00 0.00 C ATOM 526 OH TYR A 682 1.810 1.524 1.193 1.00 0.00 O ATOM 0 H TYR A 682 6.187 -2.931 4.948 1.00 0.00 H new ATOM 0 HA TYR A 682 6.934 -0.205 4.253 1.00 0.00 H new ATOM 0 HB2 TYR A 682 4.597 -0.861 6.084 1.00 0.00 H new ATOM 0 HB3 TYR A 682 5.409 0.692 6.064 1.00 0.00 H new ATOM 0 HD1 TYR A 682 5.398 2.039 3.881 1.00 0.00 H new ATOM 0 HD2 TYR A 682 2.910 -1.370 4.477 1.00 0.00 H new ATOM 0 HE1 TYR A 682 3.951 2.775 2.037 1.00 0.00 H new ATOM 0 HE2 TYR A 682 1.463 -0.636 2.633 1.00 0.00 H new ATOM 0 HH TYR A 682 1.079 0.882 1.076 1.00 0.00 H new ATOM 536 N CYS A 683 8.226 -0.067 6.428 1.00 0.00 N ATOM 537 CA CYS A 683 9.172 -0.153 7.532 1.00 0.00 C ATOM 538 C CYS A 683 8.587 0.447 8.809 1.00 0.00 C ATOM 539 O CYS A 683 9.062 0.161 9.908 1.00 0.00 O ATOM 540 CB CYS A 683 10.487 0.543 7.169 1.00 0.00 C ATOM 541 SG CYS A 683 10.370 2.340 7.027 1.00 0.00 S ATOM 0 H CYS A 683 8.274 0.802 5.896 1.00 0.00 H new ATOM 0 HA CYS A 683 9.374 -1.208 7.717 1.00 0.00 H new ATOM 0 HB2 CYS A 683 11.233 0.299 7.925 1.00 0.00 H new ATOM 0 HB3 CYS A 683 10.848 0.139 6.223 1.00 0.00 H new ATOM 0 HG CYS A 683 9.129 2.681 6.841 1.00 0.00 H new ATOM 546 N GLY A 684 7.555 1.280 8.667 1.00 0.00 N ATOM 547 CA GLY A 684 6.941 1.893 9.829 1.00 0.00 C ATOM 548 C GLY A 684 5.469 2.187 9.621 1.00 0.00 C ATOM 549 O GLY A 684 5.032 2.440 8.498 1.00 0.00 O ATOM 0 H GLY A 684 7.138 1.538 7.773 1.00 0.00 H new ATOM 0 HA2 GLY A 684 7.058 1.233 10.688 1.00 0.00 H new ATOM 0 HA3 GLY A 684 7.463 2.820 10.065 1.00 0.00 H new ATOM 553 N SER A 685 4.702 2.150 10.706 1.00 0.00 N ATOM 554 CA SER A 685 3.266 2.408 10.645 1.00 0.00 C ATOM 555 C SER A 685 2.960 3.669 9.839 1.00 0.00 C ATOM 556 O SER A 685 1.988 3.712 9.086 1.00 0.00 O ATOM 557 CB SER A 685 2.692 2.542 12.056 1.00 0.00 C ATOM 558 OG SER A 685 3.637 3.122 12.939 1.00 0.00 O ATOM 0 H SER A 685 5.052 1.943 11.642 1.00 0.00 H new ATOM 0 HA SER A 685 2.797 1.562 10.143 1.00 0.00 H new ATOM 0 HB2 SER A 685 1.791 3.155 12.029 1.00 0.00 H new ATOM 0 HB3 SER A 685 2.398 1.560 12.427 1.00 0.00 H new ATOM 0 HG SER A 685 3.245 3.198 13.834 1.00 0.00 H new ATOM 564 N PHE A 686 3.792 4.694 10.001 1.00 0.00 N ATOM 565 CA PHE A 686 3.598 5.948 9.283 1.00 0.00 C ATOM 566 C PHE A 686 3.752 5.743 7.780 1.00 0.00 C ATOM 567 O PHE A 686 3.050 6.370 6.985 1.00 0.00 O ATOM 568 CB PHE A 686 4.575 7.017 9.782 1.00 0.00 C ATOM 569 CG PHE A 686 6.018 6.715 9.490 1.00 0.00 C ATOM 570 CD1 PHE A 686 6.737 5.852 10.300 1.00 0.00 C ATOM 571 CD2 PHE A 686 6.657 7.302 8.410 1.00 0.00 C ATOM 572 CE1 PHE A 686 8.067 5.578 10.037 1.00 0.00 C ATOM 573 CE2 PHE A 686 7.985 7.034 8.142 1.00 0.00 C ATOM 574 CZ PHE A 686 8.691 6.171 8.956 1.00 0.00 C ATOM 0 H PHE A 686 4.603 4.681 10.620 1.00 0.00 H new ATOM 0 HA PHE A 686 2.583 6.293 9.478 1.00 0.00 H new ATOM 0 HB2 PHE A 686 4.315 7.972 9.326 1.00 0.00 H new ATOM 0 HB3 PHE A 686 4.450 7.134 10.859 1.00 0.00 H new ATOM 0 HD1 PHE A 686 6.254 5.388 11.147 1.00 0.00 H new ATOM 0 HD2 PHE A 686 6.110 7.978 7.770 1.00 0.00 H new ATOM 0 HE1 PHE A 686 8.617 4.902 10.675 1.00 0.00 H new ATOM 0 HE2 PHE A 686 8.471 7.499 7.297 1.00 0.00 H new ATOM 0 HZ PHE A 686 9.730 5.960 8.748 1.00 0.00 H new ATOM 584 N CYS A 687 4.675 4.869 7.389 1.00 0.00 N ATOM 585 CA CYS A 687 4.913 4.598 5.977 1.00 0.00 C ATOM 586 C CYS A 687 3.689 3.970 5.325 1.00 0.00 C ATOM 587 O CYS A 687 3.299 4.346 4.219 1.00 0.00 O ATOM 588 CB CYS A 687 6.122 3.681 5.812 1.00 0.00 C ATOM 589 SG CYS A 687 7.599 4.265 6.671 1.00 0.00 S ATOM 0 H CYS A 687 5.268 4.339 8.028 1.00 0.00 H new ATOM 0 HA CYS A 687 5.114 5.547 5.481 1.00 0.00 H new ATOM 0 HB2 CYS A 687 5.867 2.688 6.181 1.00 0.00 H new ATOM 0 HB3 CYS A 687 6.347 3.578 4.750 1.00 0.00 H new ATOM 0 HG CYS A 687 7.278 5.235 7.475 1.00 0.00 H new ATOM 594 N GLN A 688 3.087 3.009 6.014 1.00 0.00 N ATOM 595 CA GLN A 688 1.909 2.328 5.497 1.00 0.00 C ATOM 596 C GLN A 688 0.748 3.312 5.325 1.00 0.00 C ATOM 597 O GLN A 688 0.014 3.252 4.340 1.00 0.00 O ATOM 598 CB GLN A 688 1.531 1.154 6.418 1.00 0.00 C ATOM 599 CG GLN A 688 0.402 1.439 7.397 1.00 0.00 C ATOM 600 CD GLN A 688 -0.951 1.063 6.834 1.00 0.00 C ATOM 601 OE1 GLN A 688 -1.582 1.846 6.125 1.00 0.00 O ATOM 602 NE2 GLN A 688 -1.401 -0.146 7.143 1.00 0.00 N ATOM 0 H GLN A 688 3.395 2.685 6.931 1.00 0.00 H new ATOM 0 HA GLN A 688 2.137 1.921 4.512 1.00 0.00 H new ATOM 0 HB2 GLN A 688 1.248 0.303 5.798 1.00 0.00 H new ATOM 0 HB3 GLN A 688 2.414 0.857 6.983 1.00 0.00 H new ATOM 0 HG2 GLN A 688 0.576 0.886 8.320 1.00 0.00 H new ATOM 0 HG3 GLN A 688 0.405 2.498 7.654 1.00 0.00 H new ATOM 0 HE21 GLN A 688 -0.843 -0.762 7.735 1.00 0.00 H new ATOM 0 HE22 GLN A 688 -2.305 -0.460 6.789 1.00 0.00 H new ATOM 611 N HIS A 689 0.592 4.215 6.289 1.00 0.00 N ATOM 612 CA HIS A 689 -0.471 5.212 6.245 1.00 0.00 C ATOM 613 C HIS A 689 -0.219 6.245 5.151 1.00 0.00 C ATOM 614 O HIS A 689 -1.152 6.711 4.496 1.00 0.00 O ATOM 615 CB HIS A 689 -0.596 5.912 7.599 1.00 0.00 C ATOM 616 CG HIS A 689 -1.558 5.241 8.528 1.00 0.00 C ATOM 617 ND1 HIS A 689 -2.232 4.074 8.407 1.00 0.00 N flip ATOM 618 CD2 HIS A 689 -1.927 5.771 9.747 1.00 0.00 C flip ATOM 619 CE1 HIS A 689 -2.987 3.920 9.544 1.00 0.00 C flip ATOM 620 NE2 HIS A 689 -2.785 4.957 10.336 1.00 0.00 N flip ATOM 0 H HIS A 689 1.191 4.276 7.112 1.00 0.00 H new ATOM 0 HA HIS A 689 -1.403 4.695 6.017 1.00 0.00 H new ATOM 0 HB2 HIS A 689 0.386 5.952 8.071 1.00 0.00 H new ATOM 0 HB3 HIS A 689 -0.915 6.942 7.439 1.00 0.00 H new ATOM 0 HD1 HIS A 689 -2.188 3.429 7.618 1.00 0.00 H new ATOM 0 HD2 HIS A 689 -1.570 6.705 10.156 1.00 0.00 H new ATOM 0 HE1 HIS A 689 -3.640 3.086 9.756 1.00 0.00 H new ATOM 629 N LYS A 690 1.047 6.603 4.961 1.00 0.00 N ATOM 630 CA LYS A 690 1.423 7.587 3.950 1.00 0.00 C ATOM 631 C LYS A 690 0.948 7.162 2.563 1.00 0.00 C ATOM 632 O LYS A 690 0.280 7.920 1.859 1.00 0.00 O ATOM 633 CB LYS A 690 2.942 7.773 3.942 1.00 0.00 C ATOM 634 CG LYS A 690 3.400 9.132 3.434 1.00 0.00 C ATOM 635 CD LYS A 690 2.809 9.457 2.070 1.00 0.00 C ATOM 636 CE LYS A 690 3.181 8.412 1.025 1.00 0.00 C ATOM 637 NZ LYS A 690 3.995 8.994 -0.077 1.00 0.00 N ATOM 0 H LYS A 690 1.831 6.226 5.494 1.00 0.00 H new ATOM 0 HA LYS A 690 0.941 8.532 4.202 1.00 0.00 H new ATOM 0 HB2 LYS A 690 3.320 7.630 4.954 1.00 0.00 H new ATOM 0 HB3 LYS A 690 3.389 6.996 3.322 1.00 0.00 H new ATOM 0 HG2 LYS A 690 3.110 9.903 4.148 1.00 0.00 H new ATOM 0 HG3 LYS A 690 4.488 9.148 3.371 1.00 0.00 H new ATOM 0 HD2 LYS A 690 1.724 9.520 2.150 1.00 0.00 H new ATOM 0 HD3 LYS A 690 3.162 10.436 1.746 1.00 0.00 H new ATOM 0 HE2 LYS A 690 3.738 7.605 1.501 1.00 0.00 H new ATOM 0 HE3 LYS A 690 2.273 7.972 0.612 1.00 0.00 H new ATOM 0 HZ1 LYS A 690 4.227 8.251 -0.767 1.00 0.00 H new ATOM 0 HZ2 LYS A 690 3.454 9.747 -0.548 1.00 0.00 H new ATOM 0 HZ3 LYS A 690 4.874 9.391 0.313 1.00 0.00 H new ATOM 651 N ASP A 691 1.294 5.938 2.185 1.00 0.00 N ATOM 652 CA ASP A 691 0.901 5.405 0.886 1.00 0.00 C ATOM 653 C ASP A 691 -0.501 4.799 0.944 1.00 0.00 C ATOM 654 O ASP A 691 -1.075 4.453 -0.089 1.00 0.00 O ATOM 655 CB ASP A 691 1.904 4.350 0.417 1.00 0.00 C ATOM 656 CG ASP A 691 3.033 4.947 -0.400 1.00 0.00 C ATOM 657 OD1 ASP A 691 3.694 5.884 0.095 1.00 0.00 O ATOM 658 OD2 ASP A 691 3.257 4.478 -1.536 1.00 0.00 O ATOM 0 H ASP A 691 1.844 5.297 2.757 1.00 0.00 H new ATOM 0 HA ASP A 691 0.892 6.230 0.174 1.00 0.00 H new ATOM 0 HB2 ASP A 691 2.319 3.837 1.284 1.00 0.00 H new ATOM 0 HB3 ASP A 691 1.385 3.600 -0.179 1.00 0.00 H new ATOM 663 N TRP A 692 -1.044 4.663 2.153 1.00 0.00 N ATOM 664 CA TRP A 692 -2.374 4.089 2.342 1.00 0.00 C ATOM 665 C TRP A 692 -3.382 4.663 1.346 1.00 0.00 C ATOM 666 O TRP A 692 -4.172 3.922 0.762 1.00 0.00 O ATOM 667 CB TRP A 692 -2.855 4.325 3.777 1.00 0.00 C ATOM 668 CG TRP A 692 -4.220 3.768 4.057 1.00 0.00 C ATOM 669 CD1 TRP A 692 -5.223 4.374 4.761 1.00 0.00 C ATOM 670 CD2 TRP A 692 -4.733 2.494 3.645 1.00 0.00 C ATOM 671 NE1 TRP A 692 -6.326 3.556 4.810 1.00 0.00 N ATOM 672 CE2 TRP A 692 -6.051 2.398 4.131 1.00 0.00 C ATOM 673 CE3 TRP A 692 -4.208 1.424 2.911 1.00 0.00 C ATOM 674 CZ2 TRP A 692 -6.851 1.280 3.906 1.00 0.00 C ATOM 675 CZ3 TRP A 692 -5.003 0.314 2.689 1.00 0.00 C ATOM 676 CH2 TRP A 692 -6.311 0.250 3.184 1.00 0.00 C ATOM 0 H TRP A 692 -0.581 4.943 3.018 1.00 0.00 H new ATOM 0 HA TRP A 692 -2.301 3.017 2.161 1.00 0.00 H new ATOM 0 HB2 TRP A 692 -2.141 3.877 4.468 1.00 0.00 H new ATOM 0 HB3 TRP A 692 -2.862 5.397 3.976 1.00 0.00 H new ATOM 0 HD1 TRP A 692 -5.158 5.353 5.213 1.00 0.00 H new ATOM 0 HE1 TRP A 692 -7.206 3.775 5.276 1.00 0.00 H new ATOM 0 HE3 TRP A 692 -3.200 1.464 2.525 1.00 0.00 H new ATOM 0 HZ2 TRP A 692 -7.860 1.228 4.287 1.00 0.00 H new ATOM 0 HZ3 TRP A 692 -4.608 -0.517 2.124 1.00 0.00 H new ATOM 0 HH2 TRP A 692 -6.906 -0.630 2.992 1.00 0.00 H new ATOM 687 N GLU A 693 -3.362 5.982 1.160 1.00 0.00 N ATOM 688 CA GLU A 693 -4.286 6.639 0.240 1.00 0.00 C ATOM 689 C GLU A 693 -4.238 5.997 -1.145 1.00 0.00 C ATOM 690 O GLU A 693 -5.272 5.798 -1.784 1.00 0.00 O ATOM 691 CB GLU A 693 -3.973 8.140 0.150 1.00 0.00 C ATOM 692 CG GLU A 693 -3.322 8.570 -1.158 1.00 0.00 C ATOM 693 CD GLU A 693 -2.937 10.037 -1.164 1.00 0.00 C ATOM 694 OE1 GLU A 693 -2.178 10.455 -0.265 1.00 0.00 O ATOM 695 OE2 GLU A 693 -3.397 10.766 -2.067 1.00 0.00 O ATOM 0 H GLU A 693 -2.717 6.615 1.634 1.00 0.00 H new ATOM 0 HA GLU A 693 -5.296 6.515 0.630 1.00 0.00 H new ATOM 0 HB2 GLU A 693 -4.899 8.700 0.282 1.00 0.00 H new ATOM 0 HB3 GLU A 693 -3.315 8.412 0.976 1.00 0.00 H new ATOM 0 HG2 GLU A 693 -2.433 7.964 -1.333 1.00 0.00 H new ATOM 0 HG3 GLU A 693 -4.008 8.375 -1.982 1.00 0.00 H new ATOM 702 N LYS A 694 -3.034 5.677 -1.605 1.00 0.00 N ATOM 703 CA LYS A 694 -2.858 5.060 -2.912 1.00 0.00 C ATOM 704 C LYS A 694 -2.979 3.541 -2.827 1.00 0.00 C ATOM 705 O LYS A 694 -3.672 2.916 -3.630 1.00 0.00 O ATOM 706 CB LYS A 694 -1.496 5.440 -3.496 1.00 0.00 C ATOM 707 CG LYS A 694 -1.383 6.907 -3.874 1.00 0.00 C ATOM 708 CD LYS A 694 0.054 7.395 -3.789 1.00 0.00 C ATOM 709 CE LYS A 694 0.446 7.736 -2.360 1.00 0.00 C ATOM 710 NZ LYS A 694 0.487 9.206 -2.131 1.00 0.00 N ATOM 0 H LYS A 694 -2.167 5.835 -1.092 1.00 0.00 H new ATOM 0 HA LYS A 694 -3.648 5.430 -3.566 1.00 0.00 H new ATOM 0 HB2 LYS A 694 -0.719 5.200 -2.770 1.00 0.00 H new ATOM 0 HB3 LYS A 694 -1.306 4.830 -4.379 1.00 0.00 H new ATOM 0 HG2 LYS A 694 -1.759 7.053 -4.887 1.00 0.00 H new ATOM 0 HG3 LYS A 694 -2.011 7.504 -3.212 1.00 0.00 H new ATOM 0 HD2 LYS A 694 0.723 6.627 -4.177 1.00 0.00 H new ATOM 0 HD3 LYS A 694 0.178 8.275 -4.421 1.00 0.00 H new ATOM 0 HE2 LYS A 694 -0.265 7.281 -1.670 1.00 0.00 H new ATOM 0 HE3 LYS A 694 1.423 7.307 -2.140 1.00 0.00 H new ATOM 0 HZ1 LYS A 694 0.758 9.396 -1.145 1.00 0.00 H new ATOM 0 HZ2 LYS A 694 1.184 9.638 -2.771 1.00 0.00 H new ATOM 0 HZ3 LYS A 694 -0.452 9.613 -2.316 1.00 0.00 H new ATOM 724 N HIS A 695 -2.279 2.952 -1.862 1.00 0.00 N ATOM 725 CA HIS A 695 -2.284 1.505 -1.684 1.00 0.00 C ATOM 726 C HIS A 695 -3.689 0.947 -1.468 1.00 0.00 C ATOM 727 O HIS A 695 -4.031 -0.104 -2.011 1.00 0.00 O ATOM 728 CB HIS A 695 -1.390 1.112 -0.507 1.00 0.00 C ATOM 729 CG HIS A 695 -1.328 -0.365 -0.282 1.00 0.00 C ATOM 730 ND1 HIS A 695 -0.950 -1.270 -1.249 1.00 0.00 N ATOM 731 CD2 HIS A 695 -1.620 -1.096 0.822 1.00 0.00 C ATOM 732 CE1 HIS A 695 -1.025 -2.496 -0.716 1.00 0.00 C ATOM 733 NE2 HIS A 695 -1.427 -2.445 0.541 1.00 0.00 N ATOM 0 H HIS A 695 -1.700 3.456 -1.190 1.00 0.00 H new ATOM 0 HA HIS A 695 -1.896 1.072 -2.606 1.00 0.00 H new ATOM 0 HB2 HIS A 695 -0.382 1.489 -0.683 1.00 0.00 H new ATOM 0 HB3 HIS A 695 -1.758 1.596 0.398 1.00 0.00 H new ATOM 0 HD2 HIS A 695 -1.950 -0.695 1.769 1.00 0.00 H new ATOM 0 HE1 HIS A 695 -0.788 -3.407 -1.245 1.00 0.00 H new ATOM 0 HE2 HIS A 695 -1.567 -3.232 1.175 1.00 0.00 H new ATOM 741 N HIS A 696 -4.498 1.632 -0.665 1.00 0.00 N ATOM 742 CA HIS A 696 -5.853 1.177 -0.371 1.00 0.00 C ATOM 743 C HIS A 696 -6.670 0.940 -1.637 1.00 0.00 C ATOM 744 O HIS A 696 -7.544 0.074 -1.652 1.00 0.00 O ATOM 745 CB HIS A 696 -6.579 2.123 0.594 1.00 0.00 C ATOM 746 CG HIS A 696 -7.034 3.419 0.006 1.00 0.00 C ATOM 747 ND1 HIS A 696 -6.758 4.689 0.374 1.00 0.00 N flip ATOM 748 CD2 HIS A 696 -7.907 3.513 -1.057 1.00 0.00 C flip ATOM 749 CE1 HIS A 696 -7.459 5.520 -0.459 1.00 0.00 C flip ATOM 750 NE2 HIS A 696 -8.145 4.787 -1.314 1.00 0.00 N flip ATOM 0 H HIS A 696 -4.238 2.505 -0.206 1.00 0.00 H new ATOM 0 HA HIS A 696 -5.753 0.214 0.130 1.00 0.00 H new ATOM 0 HB2 HIS A 696 -7.447 1.604 0.999 1.00 0.00 H new ATOM 0 HB3 HIS A 696 -5.916 2.338 1.432 1.00 0.00 H new ATOM 0 HD1 HIS A 696 -6.141 4.977 1.133 1.00 0.00 H new ATOM 0 HD2 HIS A 696 -8.330 2.677 -1.595 1.00 0.00 H new ATOM 0 HE1 HIS A 696 -7.451 6.599 -0.422 1.00 0.00 H new ATOM 759 N HIS A 697 -6.374 1.670 -2.713 1.00 0.00 N ATOM 760 CA HIS A 697 -7.090 1.465 -3.968 1.00 0.00 C ATOM 761 C HIS A 697 -6.872 0.037 -4.461 1.00 0.00 C ATOM 762 O HIS A 697 -7.735 -0.545 -5.116 1.00 0.00 O ATOM 763 CB HIS A 697 -6.599 2.432 -5.052 1.00 0.00 C ATOM 764 CG HIS A 697 -6.655 3.881 -4.679 1.00 0.00 C ATOM 765 ND1 HIS A 697 -5.698 4.837 -4.723 1.00 0.00 N flip ATOM 766 CD2 HIS A 697 -7.797 4.505 -4.228 1.00 0.00 C flip ATOM 767 CE1 HIS A 697 -6.274 6.011 -4.306 1.00 0.00 C flip ATOM 768 NE2 HIS A 697 -7.541 5.785 -4.014 1.00 0.00 N flip ATOM 0 H HIS A 697 -5.657 2.395 -2.740 1.00 0.00 H new ATOM 0 HA HIS A 697 -8.148 1.647 -3.779 1.00 0.00 H new ATOM 0 HB2 HIS A 697 -5.570 2.177 -5.306 1.00 0.00 H new ATOM 0 HB3 HIS A 697 -7.196 2.280 -5.951 1.00 0.00 H new ATOM 0 HD2 HIS A 697 -8.752 4.025 -4.073 1.00 0.00 H new ATOM 0 HE1 HIS A 697 -5.772 6.964 -4.229 1.00 0.00 H new ATOM 0 HE2 HIS A 697 -8.209 6.479 -3.680 1.00 0.00 H new ATOM 777 N ILE A 698 -5.696 -0.512 -4.154 1.00 0.00 N ATOM 778 CA ILE A 698 -5.342 -1.862 -4.581 1.00 0.00 C ATOM 779 C ILE A 698 -5.702 -2.905 -3.528 1.00 0.00 C ATOM 780 O ILE A 698 -6.404 -3.874 -3.817 1.00 0.00 O ATOM 781 CB ILE A 698 -3.831 -1.989 -4.884 1.00 0.00 C ATOM 782 CG1 ILE A 698 -3.272 -0.697 -5.490 1.00 0.00 C ATOM 783 CG2 ILE A 698 -3.580 -3.163 -5.819 1.00 0.00 C ATOM 784 CD1 ILE A 698 -1.760 -0.609 -5.427 1.00 0.00 C ATOM 0 H ILE A 698 -4.973 -0.040 -3.611 1.00 0.00 H new ATOM 0 HA ILE A 698 -5.917 -2.045 -5.489 1.00 0.00 H new ATOM 0 HB ILE A 698 -3.313 -2.167 -3.942 1.00 0.00 H new ATOM 0 HG12 ILE A 698 -3.590 -0.625 -6.530 1.00 0.00 H new ATOM 0 HG13 ILE A 698 -3.701 0.157 -4.966 1.00 0.00 H new ATOM 0 HG21 ILE A 698 -2.513 -3.242 -6.025 1.00 0.00 H new ATOM 0 HG22 ILE A 698 -3.928 -4.083 -5.349 1.00 0.00 H new ATOM 0 HG23 ILE A 698 -4.119 -3.006 -6.753 1.00 0.00 H new ATOM 0 HD11 ILE A 698 -1.431 0.330 -5.873 1.00 0.00 H new ATOM 0 HD12 ILE A 698 -1.436 -0.650 -4.387 1.00 0.00 H new ATOM 0 HD13 ILE A 698 -1.324 -1.444 -5.976 1.00 0.00 H new ATOM 796 N CYS A 699 -5.200 -2.705 -2.310 1.00 0.00 N ATOM 797 CA CYS A 699 -5.439 -3.623 -1.195 1.00 0.00 C ATOM 798 C CYS A 699 -6.865 -4.166 -1.184 1.00 0.00 C ATOM 799 O CYS A 699 -7.774 -3.579 -1.771 1.00 0.00 O ATOM 800 CB CYS A 699 -5.152 -2.918 0.131 1.00 0.00 C ATOM 801 SG CYS A 699 -4.805 -4.040 1.505 1.00 0.00 S ATOM 0 H CYS A 699 -4.617 -1.904 -2.068 1.00 0.00 H new ATOM 0 HA CYS A 699 -4.765 -4.469 -1.325 1.00 0.00 H new ATOM 0 HB2 CYS A 699 -4.301 -2.250 -0.002 1.00 0.00 H new ATOM 0 HB3 CYS A 699 -6.008 -2.296 0.392 1.00 0.00 H new ATOM 0 HG CYS A 699 -3.607 -3.816 1.956 1.00 0.00 H new