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= 1.09 USER MOD Set 1.2: A 677 CYS SG : rot -53:sc= 0.778 USER MOD Set 1.3: A 695 HIS : no HD1:sc= -6.79! C(o=-4.6!,f=-6.4!) USER MOD Set 1.4: A 699 CYS SG : rot 112:sc= 0.354 USER MOD Set 2.1: A 696 HIS :FLIP no HE2:sc= -8.61! C(o=-16!,f=-13!) USER MOD Set 2.2: A 697 HIS : no HD1:sc= -4.15 X(o=-13,f=-13!) USER MOD Set 3.1: A 665 ASN : amide:sc= -3.56 K(o=-3.6,f=-4.7!) 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= -2.18 X(o=-3.6,f=-3.9!) USER MOD Set 4.2: A 689 HIS :FLIP no HD1:sc= -1.39 F(o=-5.4,f=-3.6) USER MOD Set 5.1: A 673 THR OG1 : rot 180:sc= -2.1 USER MOD Set 5.2: B1111 SER OG : rot 49:sc= 0.183 USER MOD Set 6.1: A 669 LYS NZ :NH3+ 179:sc= 0.513 (180deg=0) USER MOD Set 6.2: A 671 SER OG : rot 168:sc= 0.472 USER MOD Set 7.1: A 663 CYS SG : rot 151:sc= -0.644 USER MOD Set 7.2: A 666 CYS SG : rot 86:sc= 0.732 USER MOD Set 7.3: A 683 CYS SG : rot -16:sc= 1.31 USER MOD Set 7.4: A 687 CYS SG : rot 7:sc= 1.79 USER MOD Single : A 662 SER OG : rot -14:sc= 0.637 USER MOD Single : A 675 SER OG : rot -86:sc= 0.991 USER MOD Single : A 678 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 679 THR OG1 : rot 62:sc= 0.114 USER MOD Single : A 682 TYR OH : rot 180:sc= -0.229 USER MOD Single : A 685 SER OG : rot 180:sc= 0 USER MOD Single : A 694 LYS NZ :NH3+ 147:sc= 0.00482 (180deg=0) USER MOD Single : B1104 ASN : amide:sc= -0.243 X(o=-0.24,f=-0.59) USER MOD Single : B1110 SER OG : rot 180:sc= 0.0668 USER MOD ----------------------------------------------------------------- ATOM 45 N ASN B1104 -8.994 3.309 8.584 1.00 0.00 N ATOM 46 CA ASN B1104 -7.838 2.653 9.182 1.00 0.00 C ATOM 47 C ASN B1104 -7.491 1.366 8.434 1.00 0.00 C ATOM 48 O ASN B1104 -8.348 0.501 8.251 1.00 0.00 O ATOM 49 CB ASN B1104 -8.112 2.339 10.654 1.00 0.00 C ATOM 50 CG ASN B1104 -9.282 1.392 10.836 1.00 0.00 C ATOM 51 OD1 ASN B1104 -9.114 0.173 10.842 1.00 0.00 O ATOM 52 ND2 ASN B1104 -10.477 1.952 10.986 1.00 0.00 N ATOM 0 HA ASN B1104 -6.989 3.333 9.111 1.00 0.00 H new ATOM 0 HB2 ASN B1104 -7.220 1.900 11.101 1.00 0.00 H new ATOM 0 HB3 ASN B1104 -8.313 3.267 11.189 1.00 0.00 H new ATOM 0 HD21 ASN B1104 -11.302 1.366 11.113 1.00 0.00 H new ATOM 0 HD22 ASN B1104 -10.569 2.968 10.975 1.00 0.00 H new ATOM 59 N PRO B1105 -6.227 1.214 7.989 1.00 0.00 N ATOM 60 CA PRO B1105 -5.787 0.022 7.265 1.00 0.00 C ATOM 61 C PRO B1105 -5.583 -1.172 8.194 1.00 0.00 C ATOM 62 O PRO B1105 -5.671 -1.040 9.415 1.00 0.00 O ATOM 63 CB PRO B1105 -4.447 0.438 6.634 1.00 0.00 C ATOM 64 CG PRO B1105 -4.252 1.883 6.973 1.00 0.00 C ATOM 65 CD PRO B1105 -5.131 2.175 8.154 1.00 0.00 C ATOM 0 HA PRO B1105 -6.529 -0.298 6.534 1.00 0.00 H new ATOM 0 HB2 PRO B1105 -3.629 -0.167 7.025 1.00 0.00 H new ATOM 0 HB3 PRO B1105 -4.464 0.291 5.554 1.00 0.00 H new ATOM 0 HG2 PRO B1105 -3.208 2.087 7.209 1.00 0.00 H new ATOM 0 HG3 PRO B1105 -4.518 2.517 6.127 1.00 0.00 H new ATOM 0 HD2 PRO B1105 -4.604 2.029 9.097 1.00 0.00 H new ATOM 0 HD3 PRO B1105 -5.491 3.204 8.146 1.00 0.00 H new ATOM 73 N PRO B1106 -5.305 -2.357 7.626 1.00 0.00 N ATOM 74 CA PRO B1106 -5.084 -3.574 8.410 1.00 0.00 C ATOM 75 C PRO B1106 -3.732 -3.567 9.118 1.00 0.00 C ATOM 76 O PRO B1106 -2.896 -2.699 8.867 1.00 0.00 O ATOM 77 CB PRO B1106 -5.133 -4.682 7.358 1.00 0.00 C ATOM 78 CG PRO B1106 -4.692 -4.022 6.097 1.00 0.00 C ATOM 79 CD PRO B1106 -5.180 -2.600 6.177 1.00 0.00 C ATOM 0 HA PRO B1106 -5.820 -3.690 9.205 1.00 0.00 H new ATOM 0 HB2 PRO B1106 -4.475 -5.510 7.623 1.00 0.00 H new ATOM 0 HB3 PRO B1106 -6.138 -5.092 7.260 1.00 0.00 H new ATOM 0 HG2 PRO B1106 -3.607 -4.057 5.998 1.00 0.00 H new ATOM 0 HG3 PRO B1106 -5.108 -4.528 5.226 1.00 0.00 H new ATOM 0 HD2 PRO B1106 -4.477 -1.908 5.714 1.00 0.00 H new ATOM 0 HD3 PRO B1106 -6.134 -2.474 5.666 1.00 0.00 H new ATOM 87 N PRO B1107 -3.497 -4.538 10.016 1.00 0.00 N ATOM 88 CA PRO B1107 -2.238 -4.636 10.760 1.00 0.00 C ATOM 89 C PRO B1107 -1.070 -5.053 9.870 1.00 0.00 C ATOM 90 O PRO B1107 -1.261 -5.693 8.837 1.00 0.00 O ATOM 91 CB PRO B1107 -2.525 -5.715 11.806 1.00 0.00 C ATOM 92 CG PRO B1107 -3.598 -6.552 11.201 1.00 0.00 C ATOM 93 CD PRO B1107 -4.439 -5.615 10.377 1.00 0.00 C ATOM 0 HA PRO B1107 -1.942 -3.678 11.188 1.00 0.00 H new ATOM 0 HB2 PRO B1107 -1.635 -6.306 12.020 1.00 0.00 H new ATOM 0 HB3 PRO B1107 -2.850 -5.276 12.749 1.00 0.00 H new ATOM 0 HG2 PRO B1107 -3.174 -7.343 10.582 1.00 0.00 H new ATOM 0 HG3 PRO B1107 -4.196 -7.037 11.972 1.00 0.00 H new ATOM 0 HD2 PRO B1107 -4.842 -6.109 9.493 1.00 0.00 H new ATOM 0 HD3 PRO B1107 -5.288 -5.233 10.944 1.00 0.00 H new ATOM 101 N LEU B1108 0.139 -4.684 10.282 1.00 0.00 N ATOM 102 CA LEU B1108 1.339 -5.019 9.524 1.00 0.00 C ATOM 103 C LEU B1108 1.994 -6.281 10.074 1.00 0.00 C ATOM 104 O LEU B1108 1.973 -6.529 11.281 1.00 0.00 O ATOM 105 CB LEU B1108 2.334 -3.856 9.565 1.00 0.00 C ATOM 106 CG LEU B1108 2.192 -2.838 8.431 1.00 0.00 C ATOM 107 CD1 LEU B1108 3.124 -1.657 8.654 1.00 0.00 C ATOM 108 CD2 LEU B1108 2.474 -3.495 7.089 1.00 0.00 C ATOM 0 H LEU B1108 0.313 -4.154 11.136 1.00 0.00 H new ATOM 0 HA LEU B1108 1.047 -5.203 8.490 1.00 0.00 H new ATOM 0 HB2 LEU B1108 2.221 -3.335 10.516 1.00 0.00 H new ATOM 0 HB3 LEU B1108 3.345 -4.263 9.543 1.00 0.00 H new ATOM 0 HG LEU B1108 1.166 -2.469 8.425 1.00 0.00 H new ATOM 0 HD11 LEU B1108 3.009 -0.944 7.838 1.00 0.00 H new ATOM 0 HD12 LEU B1108 2.876 -1.171 9.598 1.00 0.00 H new ATOM 0 HD13 LEU B1108 4.155 -2.008 8.686 1.00 0.00 H new ATOM 0 HD21 LEU B1108 2.369 -2.757 6.293 1.00 0.00 H new ATOM 0 HD22 LEU B1108 3.489 -3.891 7.084 1.00 0.00 H new ATOM 0 HD23 LEU B1108 1.766 -4.308 6.926 1.00 0.00 H new ATOM 120 N ILE B1109 2.581 -7.074 9.184 1.00 0.00 N ATOM 121 CA ILE B1109 3.248 -8.309 9.582 1.00 0.00 C ATOM 122 C ILE B1109 4.744 -8.233 9.296 1.00 0.00 C ATOM 123 O ILE B1109 5.156 -8.008 8.159 1.00 0.00 O ATOM 124 CB ILE B1109 2.656 -9.541 8.862 1.00 0.00 C ATOM 125 CG1 ILE B1109 2.152 -9.169 7.468 1.00 0.00 C ATOM 126 CG2 ILE B1109 1.528 -10.142 9.685 1.00 0.00 C ATOM 127 CD1 ILE B1109 1.948 -10.362 6.561 1.00 0.00 C ATOM 0 H ILE B1109 2.609 -6.884 8.182 1.00 0.00 H new ATOM 0 HA ILE B1109 3.085 -8.423 10.654 1.00 0.00 H new ATOM 0 HB ILE B1109 3.447 -10.283 8.752 1.00 0.00 H new ATOM 0 HG12 ILE B1109 1.209 -8.630 7.563 1.00 0.00 H new ATOM 0 HG13 ILE B1109 2.864 -8.487 7.003 1.00 0.00 H new ATOM 0 HG21 ILE B1109 1.121 -11.009 9.165 1.00 0.00 H new ATOM 0 HG22 ILE B1109 1.911 -10.449 10.658 1.00 0.00 H new ATOM 0 HG23 ILE B1109 0.742 -9.399 9.823 1.00 0.00 H new ATOM 0 HD11 ILE B1109 1.590 -10.023 5.589 1.00 0.00 H new ATOM 0 HD12 ILE B1109 2.894 -10.889 6.435 1.00 0.00 H new ATOM 0 HD13 ILE B1109 1.213 -11.035 7.004 1.00 0.00 H new ATOM 139 N SER B1110 5.554 -8.424 10.331 1.00 0.00 N ATOM 140 CA SER B1110 7.004 -8.376 10.184 1.00 0.00 C ATOM 141 C SER B1110 7.546 -9.714 9.693 1.00 0.00 C ATOM 142 O SER B1110 7.208 -10.768 10.232 1.00 0.00 O ATOM 143 CB SER B1110 7.663 -8.000 11.511 1.00 0.00 C ATOM 144 OG SER B1110 6.886 -8.443 12.611 1.00 0.00 O ATOM 0 H SER B1110 5.232 -8.613 11.280 1.00 0.00 H new ATOM 0 HA SER B1110 7.242 -7.614 9.442 1.00 0.00 H new ATOM 0 HB2 SER B1110 8.658 -8.441 11.564 1.00 0.00 H new ATOM 0 HB3 SER B1110 7.790 -6.919 11.564 1.00 0.00 H new ATOM 0 HG SER B1110 7.330 -8.192 13.448 1.00 0.00 H new ATOM 150 N SER B1111 8.389 -9.663 8.666 1.00 0.00 N ATOM 151 CA SER B1111 8.979 -10.870 8.102 1.00 0.00 C ATOM 152 C SER B1111 10.489 -10.719 7.949 1.00 0.00 C ATOM 153 O SER B1111 10.964 -9.955 7.108 1.00 0.00 O ATOM 154 CB SER B1111 8.345 -11.186 6.746 1.00 0.00 C ATOM 155 OG SER B1111 8.307 -10.035 5.920 1.00 0.00 O ATOM 0 H SER B1111 8.678 -8.799 8.208 1.00 0.00 H new ATOM 0 HA SER B1111 8.784 -11.694 8.788 1.00 0.00 H new ATOM 0 HB2 SER B1111 8.912 -11.974 6.251 1.00 0.00 H new ATOM 0 HB3 SER B1111 7.334 -11.565 6.893 1.00 0.00 H new ATOM 0 HG SER B1111 9.190 -9.610 5.911 1.00 0.00 H new ATOM 243 N SER A 662 11.682 -3.486 0.068 1.00 0.00 N ATOM 244 CA SER A 662 11.694 -2.042 -0.134 1.00 0.00 C ATOM 245 C SER A 662 10.366 -1.420 0.287 1.00 0.00 C ATOM 246 O SER A 662 9.297 -1.917 -0.065 1.00 0.00 O ATOM 247 CB SER A 662 11.985 -1.714 -1.599 1.00 0.00 C ATOM 248 OG SER A 662 11.603 -2.783 -2.449 1.00 0.00 O ATOM 0 HA SER A 662 12.483 -1.620 0.489 1.00 0.00 H new ATOM 0 HB2 SER A 662 11.449 -0.809 -1.885 1.00 0.00 H new ATOM 0 HB3 SER A 662 13.048 -1.508 -1.724 1.00 0.00 H new ATOM 0 HG SER A 662 11.443 -3.587 -1.912 1.00 0.00 H new ATOM 254 N CYS A 663 10.443 -0.331 1.044 1.00 0.00 N ATOM 255 CA CYS A 663 9.251 0.361 1.518 1.00 0.00 C ATOM 256 C CYS A 663 8.493 1.000 0.358 1.00 0.00 C ATOM 257 O CYS A 663 9.064 1.758 -0.425 1.00 0.00 O ATOM 258 CB CYS A 663 9.644 1.430 2.535 1.00 0.00 C ATOM 259 SG CYS A 663 8.293 1.980 3.601 1.00 0.00 S ATOM 0 H CYS A 663 11.322 0.092 1.343 1.00 0.00 H new ATOM 0 HA CYS A 663 8.596 -0.369 1.993 1.00 0.00 H new ATOM 0 HB2 CYS A 663 10.448 1.041 3.160 1.00 0.00 H new ATOM 0 HB3 CYS A 663 10.043 2.292 2.001 1.00 0.00 H new ATOM 0 HG CYS A 663 8.773 2.362 4.747 1.00 0.00 H new ATOM 264 N TRP A 664 7.207 0.686 0.253 1.00 0.00 N ATOM 265 CA TRP A 664 6.372 1.228 -0.815 1.00 0.00 C ATOM 266 C TRP A 664 6.248 2.749 -0.715 1.00 0.00 C ATOM 267 O TRP A 664 5.924 3.421 -1.694 1.00 0.00 O ATOM 268 CB TRP A 664 4.979 0.594 -0.774 1.00 0.00 C ATOM 269 CG TRP A 664 4.954 -0.830 -1.240 1.00 0.00 C ATOM 270 CD1 TRP A 664 5.951 -1.754 -1.105 1.00 0.00 C ATOM 271 CD2 TRP A 664 3.879 -1.496 -1.916 1.00 0.00 C ATOM 272 NE1 TRP A 664 5.562 -2.952 -1.653 1.00 0.00 N ATOM 273 CE2 TRP A 664 4.295 -2.820 -2.158 1.00 0.00 C ATOM 274 CE3 TRP A 664 2.603 -1.105 -2.340 1.00 0.00 C ATOM 275 CZ2 TRP A 664 3.485 -3.750 -2.803 1.00 0.00 C ATOM 276 CZ3 TRP A 664 1.800 -2.032 -2.979 1.00 0.00 C ATOM 277 CH2 TRP A 664 2.243 -3.340 -3.205 1.00 0.00 C ATOM 0 H TRP A 664 6.719 0.060 0.893 1.00 0.00 H new ATOM 0 HA TRP A 664 6.854 0.987 -1.763 1.00 0.00 H new ATOM 0 HB2 TRP A 664 4.598 0.640 0.246 1.00 0.00 H new ATOM 0 HB3 TRP A 664 4.303 1.182 -1.394 1.00 0.00 H new ATOM 0 HD1 TRP A 664 6.906 -1.569 -0.636 1.00 0.00 H new ATOM 0 HE1 TRP A 664 6.125 -3.802 -1.680 1.00 0.00 H new ATOM 0 HE3 TRP A 664 2.252 -0.098 -2.171 1.00 0.00 H new ATOM 0 HZ2 TRP A 664 3.825 -4.760 -2.980 1.00 0.00 H new ATOM 0 HZ3 TRP A 664 0.814 -1.741 -3.309 1.00 0.00 H new ATOM 0 HH2 TRP A 664 1.591 -4.040 -3.707 1.00 0.00 H new ATOM 288 N ASN A 665 6.497 3.284 0.480 1.00 0.00 N ATOM 289 CA ASN A 665 6.403 4.723 0.717 1.00 0.00 C ATOM 290 C ASN A 665 7.787 5.378 0.737 1.00 0.00 C ATOM 291 O ASN A 665 8.090 6.235 -0.092 1.00 0.00 O ATOM 292 CB ASN A 665 5.677 4.986 2.042 1.00 0.00 C ATOM 293 CG ASN A 665 5.965 6.364 2.615 1.00 0.00 C ATOM 294 OD1 ASN A 665 5.767 7.380 1.951 1.00 0.00 O ATOM 295 ND2 ASN A 665 6.442 6.400 3.854 1.00 0.00 N ATOM 0 H ASN A 665 6.766 2.741 1.300 1.00 0.00 H new ATOM 0 HA ASN A 665 5.836 5.165 -0.102 1.00 0.00 H new ATOM 0 HB2 ASN A 665 4.603 4.880 1.889 1.00 0.00 H new ATOM 0 HB3 ASN A 665 5.972 4.228 2.768 1.00 0.00 H new ATOM 0 HD21 ASN A 665 6.659 7.296 4.291 1.00 0.00 H new ATOM 0 HD22 ASN A 665 6.591 5.532 4.369 1.00 0.00 H new ATOM 302 N CYS A 666 8.613 4.976 1.698 1.00 0.00 N ATOM 303 CA CYS A 666 9.957 5.532 1.838 1.00 0.00 C ATOM 304 C CYS A 666 10.758 5.397 0.546 1.00 0.00 C ATOM 305 O CYS A 666 11.178 6.397 -0.036 1.00 0.00 O ATOM 306 CB CYS A 666 10.701 4.851 2.988 1.00 0.00 C ATOM 307 SG CYS A 666 10.120 5.332 4.631 1.00 0.00 S ATOM 0 H CYS A 666 8.376 4.267 2.392 1.00 0.00 H new ATOM 0 HA CYS A 666 9.851 6.594 2.059 1.00 0.00 H new ATOM 0 HB2 CYS A 666 10.602 3.771 2.881 1.00 0.00 H new ATOM 0 HB3 CYS A 666 11.763 5.083 2.908 1.00 0.00 H new ATOM 0 HG CYS A 666 9.117 4.579 4.974 1.00 0.00 H new ATOM 312 N GLY A 667 10.973 4.162 0.100 1.00 0.00 N ATOM 313 CA GLY A 667 11.730 3.940 -1.116 1.00 0.00 C ATOM 314 C GLY A 667 13.156 3.505 -0.839 1.00 0.00 C ATOM 315 O GLY A 667 14.041 3.682 -1.676 1.00 0.00 O ATOM 0 H GLY A 667 10.637 3.315 0.558 1.00 0.00 H new ATOM 0 HA2 GLY A 667 11.232 3.180 -1.717 1.00 0.00 H new ATOM 0 HA3 GLY A 667 11.741 4.856 -1.706 1.00 0.00 H new ATOM 319 N ARG A 668 13.378 2.931 0.341 1.00 0.00 N ATOM 320 CA ARG A 668 14.705 2.469 0.729 1.00 0.00 C ATOM 321 C ARG A 668 14.665 1.004 1.155 1.00 0.00 C ATOM 322 O ARG A 668 15.273 0.145 0.517 1.00 0.00 O ATOM 323 CB ARG A 668 15.257 3.334 1.865 1.00 0.00 C ATOM 324 CG ARG A 668 16.506 4.112 1.485 1.00 0.00 C ATOM 325 CD ARG A 668 16.260 5.011 0.284 1.00 0.00 C ATOM 326 NE ARG A 668 17.244 6.087 0.196 1.00 0.00 N ATOM 327 CZ ARG A 668 17.456 6.810 -0.902 1.00 0.00 C ATOM 328 NH1 ARG A 668 16.754 6.577 -2.004 1.00 0.00 N ATOM 329 NH2 ARG A 668 18.370 7.771 -0.897 1.00 0.00 N ATOM 0 H ARG A 668 12.655 2.775 1.044 1.00 0.00 H new ATOM 0 HA ARG A 668 15.364 2.558 -0.135 1.00 0.00 H new ATOM 0 HB2 ARG A 668 14.486 4.035 2.185 1.00 0.00 H new ATOM 0 HB3 ARG A 668 15.482 2.696 2.720 1.00 0.00 H new ATOM 0 HG2 ARG A 668 16.831 4.716 2.332 1.00 0.00 H new ATOM 0 HG3 ARG A 668 17.315 3.416 1.260 1.00 0.00 H new ATOM 0 HD2 ARG A 668 16.292 4.415 -0.628 1.00 0.00 H new ATOM 0 HD3 ARG A 668 15.260 5.439 0.350 1.00 0.00 H new ATOM 0 HE ARG A 668 17.801 6.297 1.024 1.00 0.00 H new ATOM 0 HH11 ARG A 668 16.048 5.841 -2.013 1.00 0.00 H new ATOM 0 HH12 ARG A 668 16.921 7.134 -2.842 1.00 0.00 H new ATOM 0 HH21 ARG A 668 18.911 7.956 -0.052 1.00 0.00 H new ATOM 0 HH22 ARG A 668 18.532 8.325 -1.738 1.00 0.00 H new ATOM 343 N LYS A 669 13.945 0.726 2.238 1.00 0.00 N ATOM 344 CA LYS A 669 13.827 -0.637 2.745 1.00 0.00 C ATOM 345 C LYS A 669 12.602 -0.785 3.646 1.00 0.00 C ATOM 346 O LYS A 669 12.163 0.175 4.278 1.00 0.00 O ATOM 347 CB LYS A 669 15.097 -1.032 3.507 1.00 0.00 C ATOM 348 CG LYS A 669 15.199 -0.418 4.896 1.00 0.00 C ATOM 349 CD LYS A 669 14.488 -1.272 5.934 1.00 0.00 C ATOM 350 CE LYS A 669 15.475 -2.028 6.810 1.00 0.00 C ATOM 351 NZ LYS A 669 15.089 -3.456 6.977 1.00 0.00 N ATOM 0 H LYS A 669 13.436 1.424 2.780 1.00 0.00 H new ATOM 0 HA LYS A 669 13.703 -1.305 1.893 1.00 0.00 H new ATOM 0 HB2 LYS A 669 15.132 -2.118 3.597 1.00 0.00 H new ATOM 0 HB3 LYS A 669 15.967 -0.732 2.923 1.00 0.00 H new ATOM 0 HG2 LYS A 669 16.248 -0.307 5.170 1.00 0.00 H new ATOM 0 HG3 LYS A 669 14.765 0.582 4.886 1.00 0.00 H new ATOM 0 HD2 LYS A 669 13.859 -0.638 6.558 1.00 0.00 H new ATOM 0 HD3 LYS A 669 13.829 -1.981 5.433 1.00 0.00 H new ATOM 0 HE2 LYS A 669 16.470 -1.970 6.369 1.00 0.00 H new ATOM 0 HE3 LYS A 669 15.532 -1.551 7.788 1.00 0.00 H new ATOM 0 HZ1 LYS A 669 15.796 -3.940 7.566 1.00 0.00 H new ATOM 0 HZ2 LYS A 669 14.158 -3.512 7.437 1.00 0.00 H new ATOM 0 HZ3 LYS A 669 15.043 -3.915 6.045 1.00 0.00 H new ATOM 365 N ALA A 670 12.062 -1.998 3.701 1.00 0.00 N ATOM 366 CA ALA A 670 10.892 -2.281 4.525 1.00 0.00 C ATOM 367 C ALA A 670 10.988 -3.664 5.162 1.00 0.00 C ATOM 368 O ALA A 670 11.498 -4.604 4.550 1.00 0.00 O ATOM 369 CB ALA A 670 9.622 -2.167 3.694 1.00 0.00 C ATOM 0 H ALA A 670 12.417 -2.802 3.184 1.00 0.00 H new ATOM 0 HA ALA A 670 10.857 -1.544 5.327 1.00 0.00 H new ATOM 0 HB1 ALA A 670 8.756 -2.381 4.321 1.00 0.00 H new ATOM 0 HB2 ALA A 670 9.539 -1.157 3.293 1.00 0.00 H new ATOM 0 HB3 ALA A 670 9.660 -2.882 2.872 1.00 0.00 H new ATOM 375 N SER A 671 10.506 -3.781 6.397 1.00 0.00 N ATOM 376 CA SER A 671 10.546 -5.049 7.121 1.00 0.00 C ATOM 377 C SER A 671 9.146 -5.521 7.510 1.00 0.00 C ATOM 378 O SER A 671 8.985 -6.618 8.047 1.00 0.00 O ATOM 379 CB SER A 671 11.414 -4.912 8.372 1.00 0.00 C ATOM 380 OG SER A 671 12.790 -4.854 8.036 1.00 0.00 O ATOM 0 H SER A 671 10.083 -3.013 6.918 1.00 0.00 H new ATOM 0 HA SER A 671 10.979 -5.796 6.456 1.00 0.00 H new ATOM 0 HB2 SER A 671 11.132 -4.011 8.917 1.00 0.00 H new ATOM 0 HB3 SER A 671 11.234 -5.757 9.037 1.00 0.00 H new ATOM 0 HG SER A 671 13.307 -4.575 8.821 1.00 0.00 H new ATOM 386 N GLU A 672 8.135 -4.699 7.239 1.00 0.00 N ATOM 387 CA GLU A 672 6.758 -5.055 7.567 1.00 0.00 C ATOM 388 C GLU A 672 5.965 -5.337 6.297 1.00 0.00 C ATOM 389 O GLU A 672 6.318 -4.869 5.215 1.00 0.00 O ATOM 390 CB GLU A 672 6.079 -3.940 8.371 1.00 0.00 C ATOM 391 CG GLU A 672 7.009 -3.220 9.337 1.00 0.00 C ATOM 392 CD GLU A 672 7.201 -3.979 10.636 1.00 0.00 C ATOM 393 OE1 GLU A 672 6.261 -3.996 11.458 1.00 0.00 O ATOM 394 OE2 GLU A 672 8.292 -4.555 10.831 1.00 0.00 O ATOM 0 H GLU A 672 8.243 -3.787 6.796 1.00 0.00 H new ATOM 0 HA GLU A 672 6.781 -5.956 8.179 1.00 0.00 H new ATOM 0 HB2 GLU A 672 5.657 -3.212 7.678 1.00 0.00 H new ATOM 0 HB3 GLU A 672 5.247 -4.366 8.932 1.00 0.00 H new ATOM 0 HG2 GLU A 672 7.978 -3.072 8.860 1.00 0.00 H new ATOM 0 HG3 GLU A 672 6.606 -2.231 9.554 1.00 0.00 H new ATOM 401 N THR A 673 4.902 -6.122 6.436 1.00 0.00 N ATOM 402 CA THR A 673 4.070 -6.490 5.297 1.00 0.00 C ATOM 403 C THR A 673 2.587 -6.281 5.597 1.00 0.00 C ATOM 404 O THR A 673 2.113 -6.579 6.691 1.00 0.00 O ATOM 405 CB THR A 673 4.331 -7.948 4.905 1.00 0.00 C ATOM 406 OG1 THR A 673 5.665 -8.114 4.459 1.00 0.00 O ATOM 407 CG2 THR A 673 3.416 -8.453 3.808 1.00 0.00 C ATOM 0 H THR A 673 4.597 -6.515 7.326 1.00 0.00 H new ATOM 0 HA THR A 673 4.336 -5.840 4.463 1.00 0.00 H new ATOM 0 HB THR A 673 4.138 -8.526 5.809 1.00 0.00 H new ATOM 0 HG1 THR A 673 5.814 -9.051 4.215 1.00 0.00 H new ATOM 0 HG21 THR A 673 3.658 -9.492 3.582 1.00 0.00 H new ATOM 0 HG22 THR A 673 2.380 -8.385 4.139 1.00 0.00 H new ATOM 0 HG23 THR A 673 3.552 -7.846 2.913 1.00 0.00 H new ATOM 415 N CYS A 674 1.859 -5.769 4.613 1.00 0.00 N ATOM 416 CA CYS A 674 0.430 -5.531 4.766 1.00 0.00 C ATOM 417 C CYS A 674 -0.323 -6.858 4.850 1.00 0.00 C ATOM 418 O CYS A 674 -0.464 -7.567 3.856 1.00 0.00 O ATOM 419 CB CYS A 674 -0.088 -4.700 3.589 1.00 0.00 C ATOM 420 SG CYS A 674 -1.877 -4.442 3.582 1.00 0.00 S ATOM 0 H CYS A 674 2.235 -5.511 3.701 1.00 0.00 H new ATOM 0 HA CYS A 674 0.261 -4.979 5.690 1.00 0.00 H new ATOM 0 HB2 CYS A 674 0.406 -3.729 3.601 1.00 0.00 H new ATOM 0 HB3 CYS A 674 0.199 -5.192 2.660 1.00 0.00 H new ATOM 0 HG CYS A 674 -2.138 -3.223 3.213 1.00 0.00 H new ATOM 425 N SER A 675 -0.792 -7.191 6.051 1.00 0.00 N ATOM 426 CA SER A 675 -1.518 -8.438 6.276 1.00 0.00 C ATOM 427 C SER A 675 -2.873 -8.452 5.567 1.00 0.00 C ATOM 428 O SER A 675 -3.533 -9.490 5.503 1.00 0.00 O ATOM 429 CB SER A 675 -1.716 -8.668 7.775 1.00 0.00 C ATOM 430 OG SER A 675 -2.701 -7.794 8.299 1.00 0.00 O ATOM 0 H SER A 675 -0.682 -6.613 6.884 1.00 0.00 H new ATOM 0 HA SER A 675 -0.916 -9.244 5.855 1.00 0.00 H new ATOM 0 HB2 SER A 675 -2.012 -9.702 7.952 1.00 0.00 H new ATOM 0 HB3 SER A 675 -0.772 -8.513 8.298 1.00 0.00 H new ATOM 0 HG SER A 675 -2.284 -6.943 8.550 1.00 0.00 H new ATOM 436 N GLY A 676 -3.286 -7.305 5.033 1.00 0.00 N ATOM 437 CA GLY A 676 -4.560 -7.233 4.339 1.00 0.00 C ATOM 438 C GLY A 676 -4.498 -7.846 2.956 1.00 0.00 C ATOM 439 O GLY A 676 -5.342 -8.667 2.597 1.00 0.00 O ATOM 0 H GLY A 676 -2.764 -6.429 5.068 1.00 0.00 H new ATOM 0 HA2 GLY A 676 -5.321 -7.746 4.927 1.00 0.00 H new ATOM 0 HA3 GLY A 676 -4.869 -6.191 4.258 1.00 0.00 H new ATOM 443 N CYS A 677 -3.493 -7.459 2.178 1.00 0.00 N ATOM 444 CA CYS A 677 -3.323 -7.987 0.831 1.00 0.00 C ATOM 445 C CYS A 677 -2.096 -8.896 0.746 1.00 0.00 C ATOM 446 O CYS A 677 -1.910 -9.609 -0.240 1.00 0.00 O ATOM 447 CB CYS A 677 -3.199 -6.846 -0.178 1.00 0.00 C ATOM 448 SG CYS A 677 -1.824 -5.720 0.147 1.00 0.00 S ATOM 0 H CYS A 677 -2.784 -6.781 2.458 1.00 0.00 H new ATOM 0 HA CYS A 677 -4.206 -8.580 0.591 1.00 0.00 H new ATOM 0 HB2 CYS A 677 -3.080 -7.269 -1.176 1.00 0.00 H new ATOM 0 HB3 CYS A 677 -4.128 -6.276 -0.182 1.00 0.00 H new ATOM 0 HG CYS A 677 -1.891 -5.296 1.374 1.00 0.00 H new ATOM 453 N ASN A 678 -1.259 -8.865 1.785 1.00 0.00 N ATOM 454 CA ASN A 678 -0.051 -9.684 1.823 1.00 0.00 C ATOM 455 C ASN A 678 0.880 -9.346 0.661 1.00 0.00 C ATOM 456 O ASN A 678 1.689 -10.173 0.241 1.00 0.00 O ATOM 457 CB ASN A 678 -0.416 -11.169 1.781 1.00 0.00 C ATOM 458 CG ASN A 678 -0.593 -11.760 3.166 1.00 0.00 C ATOM 459 OD1 ASN A 678 -1.716 -11.943 3.637 1.00 0.00 O ATOM 460 ND2 ASN A 678 0.518 -12.062 3.828 1.00 0.00 N ATOM 0 H ASN A 678 -1.398 -8.281 2.610 1.00 0.00 H new ATOM 0 HA ASN A 678 0.471 -9.468 2.755 1.00 0.00 H new ATOM 0 HB2 ASN A 678 -1.338 -11.298 1.213 1.00 0.00 H new ATOM 0 HB3 ASN A 678 0.364 -11.717 1.252 1.00 0.00 H new ATOM 0 HD21 ASN A 678 0.461 -12.462 4.765 1.00 0.00 H new ATOM 0 HD22 ASN A 678 1.428 -11.894 3.400 1.00 0.00 H new ATOM 467 N THR A 679 0.749 -8.132 0.133 1.00 0.00 N ATOM 468 CA THR A 679 1.569 -7.699 -0.994 1.00 0.00 C ATOM 469 C THR A 679 2.361 -6.434 -0.673 1.00 0.00 C ATOM 470 O THR A 679 3.501 -6.273 -1.110 1.00 0.00 O ATOM 471 CB THR A 679 0.684 -7.457 -2.219 1.00 0.00 C ATOM 472 OG1 THR A 679 0.020 -8.648 -2.600 1.00 0.00 O ATOM 473 CG2 THR A 679 1.446 -6.950 -3.425 1.00 0.00 C ATOM 0 H THR A 679 0.085 -7.433 0.466 1.00 0.00 H new ATOM 0 HA THR A 679 2.285 -8.494 -1.204 1.00 0.00 H new ATOM 0 HB THR A 679 -0.025 -6.688 -1.912 1.00 0.00 H new ATOM 0 HG1 THR A 679 -0.569 -8.941 -1.874 1.00 0.00 H new ATOM 0 HG21 THR A 679 0.756 -6.801 -4.255 1.00 0.00 H new ATOM 0 HG22 THR A 679 1.928 -6.004 -3.179 1.00 0.00 H new ATOM 0 HG23 THR A 679 2.204 -7.680 -3.710 1.00 0.00 H new ATOM 481 N ALA A 680 1.742 -5.535 0.080 1.00 0.00 N ATOM 482 CA ALA A 680 2.377 -4.274 0.449 1.00 0.00 C ATOM 483 C ALA A 680 3.463 -4.471 1.501 1.00 0.00 C ATOM 484 O ALA A 680 3.436 -5.434 2.268 1.00 0.00 O ATOM 485 CB ALA A 680 1.332 -3.288 0.951 1.00 0.00 C ATOM 0 H ALA A 680 0.799 -5.655 0.449 1.00 0.00 H new ATOM 0 HA ALA A 680 2.854 -3.872 -0.445 1.00 0.00 H new ATOM 0 HB1 ALA A 680 1.817 -2.351 1.223 1.00 0.00 H new ATOM 0 HB2 ALA A 680 0.600 -3.102 0.165 1.00 0.00 H new ATOM 0 HB3 ALA A 680 0.830 -3.704 1.824 1.00 0.00 H new ATOM 491 N ARG A 681 4.412 -3.541 1.533 1.00 0.00 N ATOM 492 CA ARG A 681 5.510 -3.589 2.491 1.00 0.00 C ATOM 493 C ARG A 681 5.792 -2.198 3.051 1.00 0.00 C ATOM 494 O ARG A 681 5.723 -1.204 2.328 1.00 0.00 O ATOM 495 CB ARG A 681 6.769 -4.146 1.824 1.00 0.00 C ATOM 496 CG ARG A 681 6.676 -5.624 1.482 1.00 0.00 C ATOM 497 CD ARG A 681 7.010 -6.493 2.683 1.00 0.00 C ATOM 498 NE ARG A 681 8.395 -6.317 3.119 1.00 0.00 N ATOM 499 CZ ARG A 681 9.415 -7.049 2.675 1.00 0.00 C ATOM 500 NH1 ARG A 681 9.218 -8.002 1.771 1.00 0.00 N ATOM 501 NH2 ARG A 681 10.639 -6.824 3.133 1.00 0.00 N ATOM 0 H ARG A 681 4.442 -2.740 0.902 1.00 0.00 H new ATOM 0 HA ARG A 681 5.222 -4.245 3.312 1.00 0.00 H new ATOM 0 HB2 ARG A 681 6.966 -3.583 0.912 1.00 0.00 H new ATOM 0 HB3 ARG A 681 7.620 -3.988 2.486 1.00 0.00 H new ATOM 0 HG2 ARG A 681 5.670 -5.855 1.132 1.00 0.00 H new ATOM 0 HG3 ARG A 681 7.359 -5.853 0.664 1.00 0.00 H new ATOM 0 HD2 ARG A 681 6.337 -6.249 3.505 1.00 0.00 H new ATOM 0 HD3 ARG A 681 6.839 -7.540 2.432 1.00 0.00 H new ATOM 0 HE ARG A 681 8.592 -5.589 3.805 1.00 0.00 H new ATOM 0 HH11 ARG A 681 8.280 -8.178 1.411 1.00 0.00 H new ATOM 0 HH12 ARG A 681 10.005 -8.558 1.436 1.00 0.00 H new ATOM 0 HH21 ARG A 681 10.798 -6.091 3.824 1.00 0.00 H new ATOM 0 HH22 ARG A 681 11.421 -7.384 2.794 1.00 0.00 H new ATOM 515 N TYR A 682 6.109 -2.130 4.340 1.00 0.00 N ATOM 516 CA TYR A 682 6.402 -0.856 4.990 1.00 0.00 C ATOM 517 C TYR A 682 7.354 -1.059 6.165 1.00 0.00 C ATOM 518 O TYR A 682 7.332 -2.099 6.818 1.00 0.00 O ATOM 519 CB TYR A 682 5.110 -0.194 5.470 1.00 0.00 C ATOM 520 CG TYR A 682 4.206 0.256 4.344 1.00 0.00 C ATOM 521 CD1 TYR A 682 4.458 1.436 3.655 1.00 0.00 C ATOM 522 CD2 TYR A 682 3.102 -0.499 3.970 1.00 0.00 C ATOM 523 CE1 TYR A 682 3.636 1.850 2.624 1.00 0.00 C ATOM 524 CE2 TYR A 682 2.274 -0.091 2.941 1.00 0.00 C ATOM 525 CZ TYR A 682 2.545 1.084 2.272 1.00 0.00 C ATOM 526 OH TYR A 682 1.723 1.493 1.247 1.00 0.00 O ATOM 0 H TYR A 682 6.170 -2.941 4.955 1.00 0.00 H new ATOM 0 HA TYR A 682 6.883 -0.203 4.262 1.00 0.00 H new ATOM 0 HB2 TYR A 682 4.566 -0.895 6.104 1.00 0.00 H new ATOM 0 HB3 TYR A 682 5.361 0.667 6.089 1.00 0.00 H new ATOM 0 HD1 TYR A 682 5.310 2.040 3.930 1.00 0.00 H new ATOM 0 HD2 TYR A 682 2.887 -1.420 4.492 1.00 0.00 H new ATOM 0 HE1 TYR A 682 3.847 2.769 2.097 1.00 0.00 H new ATOM 0 HE2 TYR A 682 1.419 -0.689 2.662 1.00 0.00 H new ATOM 0 HH TYR A 682 1.002 0.840 1.126 1.00 0.00 H new ATOM 536 N CYS A 683 8.192 -0.063 6.425 1.00 0.00 N ATOM 537 CA CYS A 683 9.149 -0.148 7.520 1.00 0.00 C ATOM 538 C CYS A 683 8.584 0.462 8.804 1.00 0.00 C ATOM 539 O CYS A 683 9.080 0.181 9.896 1.00 0.00 O ATOM 540 CB CYS A 683 10.465 0.539 7.139 1.00 0.00 C ATOM 541 SG CYS A 683 10.360 2.337 6.999 1.00 0.00 S ATOM 0 H CYS A 683 8.228 0.808 5.896 1.00 0.00 H new ATOM 0 HA CYS A 683 9.345 -1.204 7.708 1.00 0.00 H new ATOM 0 HB2 CYS A 683 11.220 0.289 7.885 1.00 0.00 H new ATOM 0 HB3 CYS A 683 10.810 0.133 6.188 1.00 0.00 H new ATOM 0 HG CYS A 683 9.113 2.694 6.914 1.00 0.00 H new ATOM 546 N GLY A 684 7.552 1.296 8.676 1.00 0.00 N ATOM 547 CA GLY A 684 6.964 1.914 9.851 1.00 0.00 C ATOM 548 C GLY A 684 5.480 2.184 9.693 1.00 0.00 C ATOM 549 O GLY A 684 5.000 2.433 8.587 1.00 0.00 O ATOM 0 H GLY A 684 7.118 1.551 7.789 1.00 0.00 H new ATOM 0 HA2 GLY A 684 7.121 1.266 10.713 1.00 0.00 H new ATOM 0 HA3 GLY A 684 7.479 2.852 10.059 1.00 0.00 H new ATOM 553 N SER A 685 4.754 2.130 10.806 1.00 0.00 N ATOM 554 CA SER A 685 3.312 2.365 10.801 1.00 0.00 C ATOM 555 C SER A 685 2.959 3.641 10.040 1.00 0.00 C ATOM 556 O SER A 685 1.917 3.716 9.390 1.00 0.00 O ATOM 557 CB SER A 685 2.785 2.451 12.234 1.00 0.00 C ATOM 558 OG SER A 685 3.556 3.354 13.009 1.00 0.00 O ATOM 0 H SER A 685 5.142 1.925 11.727 1.00 0.00 H new ATOM 0 HA SER A 685 2.839 1.525 10.293 1.00 0.00 H new ATOM 0 HB2 SER A 685 1.744 2.774 12.223 1.00 0.00 H new ATOM 0 HB3 SER A 685 2.807 1.463 12.693 1.00 0.00 H new ATOM 0 HG SER A 685 3.197 3.392 13.920 1.00 0.00 H new ATOM 564 N PHE A 686 3.830 4.642 10.121 1.00 0.00 N ATOM 565 CA PHE A 686 3.598 5.907 9.434 1.00 0.00 C ATOM 566 C PHE A 686 3.737 5.730 7.925 1.00 0.00 C ATOM 567 O PHE A 686 3.027 6.371 7.149 1.00 0.00 O ATOM 568 CB PHE A 686 4.567 6.980 9.937 1.00 0.00 C ATOM 569 CG PHE A 686 6.008 6.704 9.613 1.00 0.00 C ATOM 570 CD1 PHE A 686 6.760 5.851 10.405 1.00 0.00 C ATOM 571 CD2 PHE A 686 6.611 7.300 8.517 1.00 0.00 C ATOM 572 CE1 PHE A 686 8.086 5.599 10.111 1.00 0.00 C ATOM 573 CE2 PHE A 686 7.937 7.051 8.218 1.00 0.00 C ATOM 574 CZ PHE A 686 8.676 6.200 9.015 1.00 0.00 C ATOM 0 H PHE A 686 4.699 4.602 10.653 1.00 0.00 H new ATOM 0 HA PHE A 686 2.581 6.233 9.652 1.00 0.00 H new ATOM 0 HB2 PHE A 686 4.286 7.940 9.505 1.00 0.00 H new ATOM 0 HB3 PHE A 686 4.460 7.074 11.018 1.00 0.00 H new ATOM 0 HD1 PHE A 686 6.304 5.378 11.262 1.00 0.00 H new ATOM 0 HD2 PHE A 686 6.038 7.967 7.889 1.00 0.00 H new ATOM 0 HE1 PHE A 686 8.661 4.933 10.737 1.00 0.00 H new ATOM 0 HE2 PHE A 686 8.395 7.522 7.361 1.00 0.00 H new ATOM 0 HZ PHE A 686 9.712 6.004 8.783 1.00 0.00 H new ATOM 584 N CYS A 687 4.662 4.869 7.514 1.00 0.00 N ATOM 585 CA CYS A 687 4.899 4.622 6.098 1.00 0.00 C ATOM 586 C CYS A 687 3.671 4.024 5.424 1.00 0.00 C ATOM 587 O CYS A 687 3.319 4.403 4.308 1.00 0.00 O ATOM 588 CB CYS A 687 6.096 3.694 5.919 1.00 0.00 C ATOM 589 SG CYS A 687 7.600 4.281 6.727 1.00 0.00 S ATOM 0 H CYS A 687 5.259 4.331 8.142 1.00 0.00 H new ATOM 0 HA CYS A 687 5.111 5.580 5.623 1.00 0.00 H new ATOM 0 HB2 CYS A 687 5.843 2.710 6.314 1.00 0.00 H new ATOM 0 HB3 CYS A 687 6.292 3.570 4.854 1.00 0.00 H new ATOM 0 HG CYS A 687 7.325 5.327 7.448 1.00 0.00 H new ATOM 594 N GLN A 688 3.025 3.083 6.102 1.00 0.00 N ATOM 595 CA GLN A 688 1.843 2.439 5.553 1.00 0.00 C ATOM 596 C GLN A 688 0.712 3.449 5.357 1.00 0.00 C ATOM 597 O GLN A 688 -0.028 3.377 4.376 1.00 0.00 O ATOM 598 CB GLN A 688 1.394 1.277 6.446 1.00 0.00 C ATOM 599 CG GLN A 688 0.794 1.697 7.778 1.00 0.00 C ATOM 600 CD GLN A 688 -0.581 1.101 8.006 1.00 0.00 C ATOM 601 OE1 GLN A 688 -1.469 1.751 8.558 1.00 0.00 O ATOM 602 NE2 GLN A 688 -0.763 -0.145 7.585 1.00 0.00 N ATOM 0 H GLN A 688 3.299 2.752 7.027 1.00 0.00 H new ATOM 0 HA GLN A 688 2.101 2.033 4.575 1.00 0.00 H new ATOM 0 HB2 GLN A 688 0.660 0.682 5.903 1.00 0.00 H new ATOM 0 HB3 GLN A 688 2.251 0.630 6.636 1.00 0.00 H new ATOM 0 HG2 GLN A 688 1.459 1.390 8.586 1.00 0.00 H new ATOM 0 HG3 GLN A 688 0.727 2.784 7.816 1.00 0.00 H new ATOM 0 HE21 GLN A 688 0.001 -0.647 7.132 1.00 0.00 H new ATOM 0 HE22 GLN A 688 -1.667 -0.600 7.714 1.00 0.00 H new ATOM 611 N HIS A 689 0.587 4.391 6.288 1.00 0.00 N ATOM 612 CA HIS A 689 -0.449 5.416 6.212 1.00 0.00 C ATOM 613 C HIS A 689 -0.172 6.411 5.089 1.00 0.00 C ATOM 614 O HIS A 689 -1.092 6.879 4.419 1.00 0.00 O ATOM 615 CB HIS A 689 -0.557 6.158 7.545 1.00 0.00 C ATOM 616 CG HIS A 689 -1.519 5.527 8.500 1.00 0.00 C ATOM 617 ND1 HIS A 689 -2.216 4.372 8.413 1.00 0.00 N flip ATOM 618 CD2 HIS A 689 -1.858 6.090 9.712 1.00 0.00 C flip ATOM 619 CE1 HIS A 689 -2.958 4.257 9.563 1.00 0.00 C flip ATOM 620 NE2 HIS A 689 -2.724 5.306 10.331 1.00 0.00 N flip ATOM 0 H HIS A 689 1.192 4.465 7.106 1.00 0.00 H new ATOM 0 HA HIS A 689 -1.393 4.916 5.996 1.00 0.00 H new ATOM 0 HB2 HIS A 689 0.428 6.201 8.009 1.00 0.00 H new ATOM 0 HB3 HIS A 689 -0.866 7.186 7.356 1.00 0.00 H new ATOM 0 HD2 HIS A 689 -1.476 7.025 10.095 1.00 0.00 H new ATOM 0 HE1 HIS A 689 -3.625 3.441 9.801 1.00 0.00 H new ATOM 0 HE2 HIS A 689 -3.140 5.481 11.246 1.00 0.00 H new ATOM 629 N LYS A 690 1.101 6.739 4.896 1.00 0.00 N ATOM 630 CA LYS A 690 1.500 7.690 3.862 1.00 0.00 C ATOM 631 C LYS A 690 1.028 7.239 2.482 1.00 0.00 C ATOM 632 O LYS A 690 0.378 7.991 1.756 1.00 0.00 O ATOM 633 CB LYS A 690 3.023 7.852 3.859 1.00 0.00 C ATOM 634 CG LYS A 690 3.501 9.204 3.352 1.00 0.00 C ATOM 635 CD LYS A 690 2.876 9.562 2.011 1.00 0.00 C ATOM 636 CE LYS A 690 3.226 8.547 0.933 1.00 0.00 C ATOM 637 NZ LYS A 690 4.165 9.111 -0.076 1.00 0.00 N ATOM 0 H LYS A 690 1.875 6.361 5.442 1.00 0.00 H new ATOM 0 HA LYS A 690 1.031 8.648 4.087 1.00 0.00 H new ATOM 0 HB2 LYS A 690 3.396 7.703 4.872 1.00 0.00 H new ATOM 0 HB3 LYS A 690 3.460 7.068 3.240 1.00 0.00 H new ATOM 0 HG2 LYS A 690 3.255 9.973 4.084 1.00 0.00 H new ATOM 0 HG3 LYS A 690 4.587 9.192 3.255 1.00 0.00 H new ATOM 0 HD2 LYS A 690 1.793 9.618 2.119 1.00 0.00 H new ATOM 0 HD3 LYS A 690 3.217 10.550 1.704 1.00 0.00 H new ATOM 0 HE2 LYS A 690 3.674 7.667 1.394 1.00 0.00 H new ATOM 0 HE3 LYS A 690 2.314 8.216 0.436 1.00 0.00 H new ATOM 0 HZ1 LYS A 690 4.379 8.389 -0.793 1.00 0.00 H new ATOM 0 HZ2 LYS A 690 3.727 9.935 -0.535 1.00 0.00 H new ATOM 0 HZ3 LYS A 690 5.045 9.403 0.394 1.00 0.00 H new ATOM 651 N ASP A 691 1.356 6.001 2.136 1.00 0.00 N ATOM 652 CA ASP A 691 0.962 5.443 0.848 1.00 0.00 C ATOM 653 C ASP A 691 -0.447 4.857 0.911 1.00 0.00 C ATOM 654 O ASP A 691 -1.025 4.510 -0.119 1.00 0.00 O ATOM 655 CB ASP A 691 1.955 4.362 0.412 1.00 0.00 C ATOM 656 CG ASP A 691 3.098 4.923 -0.411 1.00 0.00 C ATOM 657 OD1 ASP A 691 3.579 6.027 -0.083 1.00 0.00 O ATOM 658 OD2 ASP A 691 3.511 4.257 -1.384 1.00 0.00 O ATOM 0 H ASP A 691 1.892 5.365 2.727 1.00 0.00 H new ATOM 0 HA ASP A 691 0.966 6.251 0.116 1.00 0.00 H new ATOM 0 HB2 ASP A 691 2.357 3.865 1.295 1.00 0.00 H new ATOM 0 HB3 ASP A 691 1.430 3.604 -0.170 1.00 0.00 H new ATOM 663 N TRP A 692 -0.993 4.739 2.122 1.00 0.00 N ATOM 664 CA TRP A 692 -2.331 4.186 2.314 1.00 0.00 C ATOM 665 C TRP A 692 -3.324 4.744 1.299 1.00 0.00 C ATOM 666 O TRP A 692 -4.096 3.992 0.703 1.00 0.00 O ATOM 667 CB TRP A 692 -2.825 4.463 3.736 1.00 0.00 C ATOM 668 CG TRP A 692 -4.180 3.887 4.024 1.00 0.00 C ATOM 669 CD1 TRP A 692 -5.204 4.498 4.691 1.00 0.00 C ATOM 670 CD2 TRP A 692 -4.658 2.586 3.656 1.00 0.00 C ATOM 671 NE1 TRP A 692 -6.289 3.656 4.759 1.00 0.00 N ATOM 672 CE2 TRP A 692 -5.979 2.479 4.130 1.00 0.00 C ATOM 673 CE3 TRP A 692 -4.100 1.502 2.970 1.00 0.00 C ATOM 674 CZ2 TRP A 692 -6.749 1.335 3.940 1.00 0.00 C ATOM 675 CZ3 TRP A 692 -4.866 0.367 2.783 1.00 0.00 C ATOM 676 CH2 TRP A 692 -6.178 0.291 3.266 1.00 0.00 C ATOM 0 H TRP A 692 -0.527 5.020 2.985 1.00 0.00 H new ATOM 0 HA TRP A 692 -2.264 3.109 2.160 1.00 0.00 H new ATOM 0 HB2 TRP A 692 -2.107 4.054 4.447 1.00 0.00 H new ATOM 0 HB3 TRP A 692 -2.856 5.541 3.898 1.00 0.00 H new ATOM 0 HD1 TRP A 692 -5.167 5.495 5.104 1.00 0.00 H new ATOM 0 HE1 TRP A 692 -7.180 3.873 5.205 1.00 0.00 H new ATOM 0 HE3 TRP A 692 -3.089 1.551 2.593 1.00 0.00 H new ATOM 0 HZ2 TRP A 692 -7.761 1.274 4.312 1.00 0.00 H new ATOM 0 HZ3 TRP A 692 -4.445 -0.476 2.255 1.00 0.00 H new ATOM 0 HH2 TRP A 692 -6.751 -0.610 3.103 1.00 0.00 H new ATOM 687 N GLU A 693 -3.311 6.061 1.104 1.00 0.00 N ATOM 688 CA GLU A 693 -4.223 6.700 0.161 1.00 0.00 C ATOM 689 C GLU A 693 -4.118 6.058 -1.223 1.00 0.00 C ATOM 690 O GLU A 693 -5.123 5.890 -1.915 1.00 0.00 O ATOM 691 CB GLU A 693 -3.956 8.213 0.100 1.00 0.00 C ATOM 692 CG GLU A 693 -3.369 8.707 -1.214 1.00 0.00 C ATOM 693 CD GLU A 693 -3.227 10.216 -1.258 1.00 0.00 C ATOM 694 OE1 GLU A 693 -2.426 10.759 -0.468 1.00 0.00 O ATOM 695 OE2 GLU A 693 -3.915 10.853 -2.081 1.00 0.00 O ATOM 0 H GLU A 693 -2.681 6.703 1.585 1.00 0.00 H new ATOM 0 HA GLU A 693 -5.244 6.551 0.512 1.00 0.00 H new ATOM 0 HB2 GLU A 693 -4.892 8.740 0.284 1.00 0.00 H new ATOM 0 HB3 GLU A 693 -3.275 8.480 0.908 1.00 0.00 H new ATOM 0 HG2 GLU A 693 -2.392 8.249 -1.366 1.00 0.00 H new ATOM 0 HG3 GLU A 693 -4.005 8.381 -2.037 1.00 0.00 H new ATOM 702 N LYS A 694 -2.902 5.693 -1.618 1.00 0.00 N ATOM 703 CA LYS A 694 -2.676 5.061 -2.915 1.00 0.00 C ATOM 704 C LYS A 694 -2.850 3.546 -2.828 1.00 0.00 C ATOM 705 O LYS A 694 -3.550 2.940 -3.640 1.00 0.00 O ATOM 706 CB LYS A 694 -1.272 5.381 -3.435 1.00 0.00 C ATOM 707 CG LYS A 694 -0.909 6.854 -3.368 1.00 0.00 C ATOM 708 CD LYS A 694 -1.429 7.613 -4.578 1.00 0.00 C ATOM 709 CE LYS A 694 -2.946 7.697 -4.573 1.00 0.00 C ATOM 710 NZ LYS A 694 -3.429 9.059 -4.931 1.00 0.00 N ATOM 0 H LYS A 694 -2.058 5.824 -1.060 1.00 0.00 H new ATOM 0 HA LYS A 694 -3.417 5.461 -3.607 1.00 0.00 H new ATOM 0 HB2 LYS A 694 -0.544 4.811 -2.858 1.00 0.00 H new ATOM 0 HB3 LYS A 694 -1.193 5.045 -4.469 1.00 0.00 H new ATOM 0 HG2 LYS A 694 -1.322 7.290 -2.459 1.00 0.00 H new ATOM 0 HG3 LYS A 694 0.174 6.960 -3.309 1.00 0.00 H new ATOM 0 HD2 LYS A 694 -1.008 8.618 -4.587 1.00 0.00 H new ATOM 0 HD3 LYS A 694 -1.094 7.119 -5.490 1.00 0.00 H new ATOM 0 HE2 LYS A 694 -3.352 6.971 -5.278 1.00 0.00 H new ATOM 0 HE3 LYS A 694 -3.321 7.427 -3.586 1.00 0.00 H new ATOM 0 HZ1 LYS A 694 -4.329 8.984 -5.447 1.00 0.00 H new ATOM 0 HZ2 LYS A 694 -3.573 9.615 -4.064 1.00 0.00 H new ATOM 0 HZ3 LYS A 694 -2.723 9.531 -5.532 1.00 0.00 H new ATOM 724 N HIS A 695 -2.177 2.941 -1.853 1.00 0.00 N ATOM 725 CA HIS A 695 -2.216 1.494 -1.667 1.00 0.00 C ATOM 726 C HIS A 695 -3.632 0.958 -1.463 1.00 0.00 C ATOM 727 O HIS A 695 -3.987 -0.084 -2.015 1.00 0.00 O ATOM 728 CB HIS A 695 -1.342 1.090 -0.480 1.00 0.00 C ATOM 729 CG HIS A 695 -1.304 -0.388 -0.256 1.00 0.00 C ATOM 730 ND1 HIS A 695 -0.959 -1.299 -1.227 1.00 0.00 N ATOM 731 CD2 HIS A 695 -1.595 -1.113 0.854 1.00 0.00 C ATOM 732 CE1 HIS A 695 -1.051 -2.524 -0.694 1.00 0.00 C ATOM 733 NE2 HIS A 695 -1.433 -2.464 0.569 1.00 0.00 N ATOM 0 H HIS A 695 -1.595 3.434 -1.176 1.00 0.00 H new ATOM 0 HA HIS A 695 -1.831 1.052 -2.586 1.00 0.00 H new ATOM 0 HB2 HIS A 695 -0.327 1.453 -0.643 1.00 0.00 H new ATOM 0 HB3 HIS A 695 -1.714 1.579 0.421 1.00 0.00 H new ATOM 0 HD2 HIS A 695 -1.903 -0.706 1.806 1.00 0.00 H new ATOM 0 HE1 HIS A 695 -0.841 -3.440 -1.226 1.00 0.00 H new ATOM 0 HE2 HIS A 695 -1.579 -3.248 1.205 1.00 0.00 H new ATOM 741 N HIS A 696 -4.433 1.644 -0.655 1.00 0.00 N ATOM 742 CA HIS A 696 -5.795 1.203 -0.370 1.00 0.00 C ATOM 743 C HIS A 696 -6.608 0.983 -1.642 1.00 0.00 C ATOM 744 O HIS A 696 -7.493 0.127 -1.666 1.00 0.00 O ATOM 745 CB HIS A 696 -6.513 2.153 0.596 1.00 0.00 C ATOM 746 CG HIS A 696 -6.975 3.444 0.001 1.00 0.00 C ATOM 747 ND1 HIS A 696 -6.696 4.716 0.356 1.00 0.00 N flip ATOM 748 CD2 HIS A 696 -7.856 3.528 -1.057 1.00 0.00 C flip ATOM 749 CE1 HIS A 696 -7.403 5.540 -0.481 1.00 0.00 C flip ATOM 750 NE2 HIS A 696 -8.095 4.800 -1.323 1.00 0.00 N flip ATOM 0 H HIS A 696 -4.163 2.508 -0.185 1.00 0.00 H new ATOM 0 HA HIS A 696 -5.710 0.236 0.126 1.00 0.00 H new ATOM 0 HB2 HIS A 696 -7.377 1.635 1.013 1.00 0.00 H new ATOM 0 HB3 HIS A 696 -5.843 2.375 1.426 1.00 0.00 H new ATOM 0 HD1 HIS A 696 -6.074 5.010 1.109 1.00 0.00 H new ATOM 0 HD2 HIS A 696 -8.283 2.688 -1.584 1.00 0.00 H new ATOM 0 HE1 HIS A 696 -7.394 6.620 -0.454 1.00 0.00 H new ATOM 759 N HIS A 697 -6.300 1.717 -2.710 1.00 0.00 N ATOM 760 CA HIS A 697 -7.012 1.530 -3.970 1.00 0.00 C ATOM 761 C HIS A 697 -6.808 0.103 -4.472 1.00 0.00 C ATOM 762 O HIS A 697 -7.667 -0.456 -5.155 1.00 0.00 O ATOM 763 CB HIS A 697 -6.505 2.502 -5.042 1.00 0.00 C ATOM 764 CG HIS A 697 -6.564 3.948 -4.661 1.00 0.00 C ATOM 765 ND1 HIS A 697 -7.715 4.577 -4.239 1.00 0.00 N ATOM 766 CD2 HIS A 697 -5.601 4.900 -4.673 1.00 0.00 C ATOM 767 CE1 HIS A 697 -7.458 5.854 -4.009 1.00 0.00 C ATOM 768 NE2 HIS A 697 -6.183 6.074 -4.264 1.00 0.00 N ATOM 0 H HIS A 697 -5.575 2.434 -2.728 1.00 0.00 H new ATOM 0 HA HIS A 697 -8.069 1.722 -3.787 1.00 0.00 H new ATOM 0 HB2 HIS A 697 -5.473 2.247 -5.284 1.00 0.00 H new ATOM 0 HB3 HIS A 697 -7.091 2.356 -5.950 1.00 0.00 H new ATOM 0 HD2 HIS A 697 -4.567 4.761 -4.952 1.00 0.00 H new ATOM 0 HE1 HIS A 697 -8.171 6.591 -3.670 1.00 0.00 H new ATOM 0 HE2 HIS A 697 -5.706 6.971 -4.172 1.00 0.00 H new ATOM 777 N ILE A 698 -5.652 -0.473 -4.144 1.00 0.00 N ATOM 778 CA ILE A 698 -5.315 -1.826 -4.576 1.00 0.00 C ATOM 779 C ILE A 698 -5.671 -2.866 -3.519 1.00 0.00 C ATOM 780 O ILE A 698 -6.370 -3.838 -3.804 1.00 0.00 O ATOM 781 CB ILE A 698 -3.811 -1.968 -4.901 1.00 0.00 C ATOM 782 CG1 ILE A 698 -3.247 -0.677 -5.505 1.00 0.00 C ATOM 783 CG2 ILE A 698 -3.584 -3.138 -5.846 1.00 0.00 C ATOM 784 CD1 ILE A 698 -1.735 -0.608 -5.469 1.00 0.00 C ATOM 0 H ILE A 698 -4.933 -0.021 -3.579 1.00 0.00 H new ATOM 0 HA ILE A 698 -5.903 -2.003 -5.476 1.00 0.00 H new ATOM 0 HB ILE A 698 -3.282 -2.159 -3.967 1.00 0.00 H new ATOM 0 HG12 ILE A 698 -3.583 -0.591 -6.538 1.00 0.00 H new ATOM 0 HG13 ILE A 698 -3.655 0.177 -4.965 1.00 0.00 H new ATOM 0 HG21 ILE A 698 -2.520 -3.226 -6.067 1.00 0.00 H new ATOM 0 HG22 ILE A 698 -3.935 -4.057 -5.378 1.00 0.00 H new ATOM 0 HG23 ILE A 698 -4.134 -2.970 -6.772 1.00 0.00 H new ATOM 0 HD11 ILE A 698 -1.403 0.331 -5.912 1.00 0.00 H new ATOM 0 HD12 ILE A 698 -1.393 -0.663 -4.436 1.00 0.00 H new ATOM 0 HD13 ILE A 698 -1.319 -1.443 -6.034 1.00 0.00 H new ATOM 796 N CYS A 699 -5.169 -2.661 -2.300 1.00 0.00 N ATOM 797 CA CYS A 699 -5.404 -3.573 -1.180 1.00 0.00 C ATOM 798 C CYS A 699 -6.806 -4.177 -1.203 1.00 0.00 C ATOM 799 O CYS A 699 -7.740 -3.592 -1.753 1.00 0.00 O ATOM 800 CB CYS A 699 -5.185 -2.840 0.144 1.00 0.00 C ATOM 801 SG CYS A 699 -4.867 -3.931 1.550 1.00 0.00 S ATOM 0 H CYS A 699 -4.588 -1.857 -2.062 1.00 0.00 H new ATOM 0 HA CYS A 699 -4.692 -4.392 -1.279 1.00 0.00 H new ATOM 0 HB2 CYS A 699 -4.345 -2.155 0.033 1.00 0.00 H new ATOM 0 HB3 CYS A 699 -6.064 -2.233 0.361 1.00 0.00 H new ATOM 0 HG CYS A 699 -3.642 -3.771 1.955 1.00 0.00 H new