USER MOD reduce.3.24.130724 H: found=0, std=0, add=327, rem=0, adj=21 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= 1.17 USER MOD Set 1.2: A 677 CYS SG : rot -47:sc= 2.07 USER MOD Set 1.3: A 695 HIS : no HD1:sc= -6.81! C(o=-3.2!,f=-4.6!) USER MOD Set 1.4: A 699 CYS SG : rot 56:sc= 0.416 USER MOD Set 2.1: A 696 HIS :FLIP no HE2:sc= -9.5! C(o=-18!,f=-14!) USER MOD Set 2.2: A 697 HIS :FLIP no HD1:sc= -4.8! C(o=-15!,f=-14!) USER MOD Set 3.1: A 663 CYS SG : rot -162:sc= -0.793 USER MOD Set 3.2: A 665 ASN : amide:sc= -3.9! C(o=0.7!,f=-2.4!) USER MOD Set 3.3: A 666 CYS SG : rot 147:sc= 1.26 USER MOD Set 3.4: A 683 CYS SG : rot -21:sc= 1.56 USER MOD Set 3.5: A 687 CYS SG : rot -104:sc= 2.54 USER MOD Set 3.6: A 690 LYS NZ :NH3+ -150:sc= 0.0248 (180deg=0) USER MOD Single : A 662 SER OG : rot -23:sc= 0.482 USER MOD Single : A 669 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 671 SER OG : rot 180:sc= 0 USER MOD Single : A 673 THR OG1 : rot 170:sc= -1.01 USER MOD Single : A 675 SER OG : rot -85:sc= 0.413 USER MOD Single : A 678 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 679 THR OG1 : rot 63:sc= 0.114 USER MOD Single : A 682 TYR OH : rot 180:sc= -0.187 USER MOD Single : A 685 SER OG : rot -62:sc= 0.0988 USER MOD Single : A 688 GLN : amide:sc= -1.44 X(o=-1.4,f=-1.2) USER MOD Single : A 689 HIS :FLIP no HD1:sc= -0.0517 F(o=-0.88,f=-0.052) USER MOD Single : A 694 LYS NZ :NH3+ 149:sc=0.000974 (180deg=0) USER MOD Single : B1104 ASN : amide:sc= 0 X(o=0,f=-0.24) USER MOD Single : B1110 SER OG : rot 180:sc= 0.0534 USER MOD Single : B1111 SER OG : rot 39:sc= 0.732 USER MOD ----------------------------------------------------------------- ATOM 45 N ASN B1104 -9.125 2.906 8.240 1.00 0.00 N ATOM 46 CA ASN B1104 -8.042 2.254 8.970 1.00 0.00 C ATOM 47 C ASN B1104 -7.531 1.029 8.210 1.00 0.00 C ATOM 48 O ASN B1104 -8.208 0.003 8.151 1.00 0.00 O ATOM 49 CB ASN B1104 -8.519 1.839 10.362 1.00 0.00 C ATOM 50 CG ASN B1104 -8.270 2.913 11.402 1.00 0.00 C ATOM 51 OD1 ASN B1104 -8.334 4.107 11.106 1.00 0.00 O ATOM 52 ND2 ASN B1104 -7.983 2.494 12.629 1.00 0.00 N ATOM 0 HA ASN B1104 -7.223 2.966 9.068 1.00 0.00 H new ATOM 0 HB2 ASN B1104 -9.585 1.613 10.325 1.00 0.00 H new ATOM 0 HB3 ASN B1104 -8.009 0.923 10.660 1.00 0.00 H new ATOM 0 HD21 ASN B1104 -7.805 3.171 13.371 1.00 0.00 H new ATOM 0 HD22 ASN B1104 -7.941 1.495 12.830 1.00 0.00 H new ATOM 59 N PRO B1105 -6.327 1.117 7.615 1.00 0.00 N ATOM 60 CA PRO B1105 -5.741 0.005 6.860 1.00 0.00 C ATOM 61 C PRO B1105 -5.409 -1.194 7.742 1.00 0.00 C ATOM 62 O PRO B1105 -5.393 -1.090 8.968 1.00 0.00 O ATOM 63 CB PRO B1105 -4.456 0.594 6.273 1.00 0.00 C ATOM 64 CG PRO B1105 -4.132 1.764 7.136 1.00 0.00 C ATOM 65 CD PRO B1105 -5.448 2.301 7.628 1.00 0.00 C ATOM 0 HA PRO B1105 -6.436 -0.372 6.110 1.00 0.00 H new ATOM 0 HB2 PRO B1105 -3.648 -0.137 6.282 1.00 0.00 H new ATOM 0 HB3 PRO B1105 -4.600 0.898 5.236 1.00 0.00 H new ATOM 0 HG2 PRO B1105 -3.496 1.468 7.970 1.00 0.00 H new ATOM 0 HG3 PRO B1105 -3.588 2.523 6.574 1.00 0.00 H new ATOM 0 HD2 PRO B1105 -5.360 2.725 8.628 1.00 0.00 H new ATOM 0 HD3 PRO B1105 -5.828 3.090 6.979 1.00 0.00 H new ATOM 73 N PRO B1106 -5.129 -2.352 7.122 1.00 0.00 N ATOM 74 CA PRO B1106 -4.787 -3.578 7.846 1.00 0.00 C ATOM 75 C PRO B1106 -3.442 -3.459 8.557 1.00 0.00 C ATOM 76 O PRO B1106 -2.616 -2.619 8.200 1.00 0.00 O ATOM 77 CB PRO B1106 -4.716 -4.652 6.748 1.00 0.00 C ATOM 78 CG PRO B1106 -5.344 -4.035 5.542 1.00 0.00 C ATOM 79 CD PRO B1106 -5.119 -2.558 5.667 1.00 0.00 C ATOM 0 HA PRO B1106 -5.515 -3.805 8.625 1.00 0.00 H new ATOM 0 HB2 PRO B1106 -3.684 -4.941 6.548 1.00 0.00 H new ATOM 0 HB3 PRO B1106 -5.247 -5.555 7.048 1.00 0.00 H new ATOM 0 HG2 PRO B1106 -4.895 -4.422 4.627 1.00 0.00 H new ATOM 0 HG3 PRO B1106 -6.409 -4.265 5.496 1.00 0.00 H new ATOM 0 HD2 PRO B1106 -4.172 -2.253 5.221 1.00 0.00 H new ATOM 0 HD3 PRO B1106 -5.903 -1.986 5.172 1.00 0.00 H new ATOM 87 N PRO B1107 -3.201 -4.300 9.576 1.00 0.00 N ATOM 88 CA PRO B1107 -1.946 -4.278 10.331 1.00 0.00 C ATOM 89 C PRO B1107 -0.766 -4.779 9.505 1.00 0.00 C ATOM 90 O PRO B1107 -0.948 -5.424 8.473 1.00 0.00 O ATOM 91 CB PRO B1107 -2.219 -5.222 11.505 1.00 0.00 C ATOM 92 CG PRO B1107 -3.279 -6.144 11.010 1.00 0.00 C ATOM 93 CD PRO B1107 -4.129 -5.335 10.071 1.00 0.00 C ATOM 0 HA PRO B1107 -1.671 -3.268 10.636 1.00 0.00 H new ATOM 0 HB2 PRO B1107 -1.320 -5.769 11.791 1.00 0.00 H new ATOM 0 HB3 PRO B1107 -2.552 -4.673 12.386 1.00 0.00 H new ATOM 0 HG2 PRO B1107 -2.842 -7.002 10.499 1.00 0.00 H new ATOM 0 HG3 PRO B1107 -3.874 -6.534 11.836 1.00 0.00 H new ATOM 0 HD2 PRO B1107 -4.522 -5.945 9.257 1.00 0.00 H new ATOM 0 HD3 PRO B1107 -4.986 -4.896 10.582 1.00 0.00 H new ATOM 101 N LEU B1108 0.443 -4.477 9.965 1.00 0.00 N ATOM 102 CA LEU B1108 1.651 -4.896 9.265 1.00 0.00 C ATOM 103 C LEU B1108 2.252 -6.145 9.904 1.00 0.00 C ATOM 104 O LEU B1108 2.167 -6.337 11.117 1.00 0.00 O ATOM 105 CB LEU B1108 2.681 -3.765 9.262 1.00 0.00 C ATOM 106 CG LEU B1108 2.118 -2.377 8.949 1.00 0.00 C ATOM 107 CD1 LEU B1108 3.142 -1.301 9.270 1.00 0.00 C ATOM 108 CD2 LEU B1108 1.693 -2.294 7.490 1.00 0.00 C ATOM 0 H LEU B1108 0.612 -3.944 10.818 1.00 0.00 H new ATOM 0 HA LEU B1108 1.378 -5.135 8.237 1.00 0.00 H new ATOM 0 HB2 LEU B1108 3.165 -3.732 10.238 1.00 0.00 H new ATOM 0 HB3 LEU B1108 3.454 -4.000 8.531 1.00 0.00 H new ATOM 0 HG LEU B1108 1.240 -2.211 9.574 1.00 0.00 H new ATOM 0 HD11 LEU B1108 2.724 -0.321 9.041 1.00 0.00 H new ATOM 0 HD12 LEU B1108 3.399 -1.348 10.328 1.00 0.00 H new ATOM 0 HD13 LEU B1108 4.039 -1.462 8.671 1.00 0.00 H new ATOM 0 HD21 LEU B1108 1.295 -1.301 7.283 1.00 0.00 H new ATOM 0 HD22 LEU B1108 2.555 -2.480 6.849 1.00 0.00 H new ATOM 0 HD23 LEU B1108 0.925 -3.041 7.292 1.00 0.00 H new ATOM 120 N ILE B1109 2.864 -6.988 9.079 1.00 0.00 N ATOM 121 CA ILE B1109 3.487 -8.217 9.558 1.00 0.00 C ATOM 122 C ILE B1109 4.992 -8.191 9.317 1.00 0.00 C ATOM 123 O ILE B1109 5.445 -8.023 8.185 1.00 0.00 O ATOM 124 CB ILE B1109 2.885 -9.472 8.883 1.00 0.00 C ATOM 125 CG1 ILE B1109 2.358 -9.143 7.489 1.00 0.00 C ATOM 126 CG2 ILE B1109 1.773 -10.051 9.743 1.00 0.00 C ATOM 127 CD1 ILE B1109 2.242 -10.352 6.586 1.00 0.00 C ATOM 0 H ILE B1109 2.942 -6.842 8.073 1.00 0.00 H new ATOM 0 HA ILE B1109 3.289 -8.273 10.628 1.00 0.00 H new ATOM 0 HB ILE B1109 3.676 -10.215 8.781 1.00 0.00 H new ATOM 0 HG12 ILE B1109 1.379 -8.673 7.581 1.00 0.00 H new ATOM 0 HG13 ILE B1109 3.019 -8.413 7.022 1.00 0.00 H new ATOM 0 HG21 ILE B1109 1.358 -10.934 9.256 1.00 0.00 H new ATOM 0 HG22 ILE B1109 2.174 -10.329 10.718 1.00 0.00 H new ATOM 0 HG23 ILE B1109 0.988 -9.306 9.873 1.00 0.00 H new ATOM 0 HD11 ILE B1109 1.861 -10.044 5.612 1.00 0.00 H new ATOM 0 HD12 ILE B1109 3.223 -10.810 6.464 1.00 0.00 H new ATOM 0 HD13 ILE B1109 1.557 -11.074 7.031 1.00 0.00 H new ATOM 139 N SER B1110 5.763 -8.356 10.386 1.00 0.00 N ATOM 140 CA SER B1110 7.218 -8.348 10.284 1.00 0.00 C ATOM 141 C SER B1110 7.744 -9.724 9.889 1.00 0.00 C ATOM 142 O SER B1110 7.413 -10.729 10.517 1.00 0.00 O ATOM 143 CB SER B1110 7.843 -7.912 11.610 1.00 0.00 C ATOM 144 OG SER B1110 7.039 -8.306 12.708 1.00 0.00 O ATOM 0 H SER B1110 5.406 -8.497 11.331 1.00 0.00 H new ATOM 0 HA SER B1110 7.497 -7.635 9.508 1.00 0.00 H new ATOM 0 HB2 SER B1110 8.837 -8.349 11.708 1.00 0.00 H new ATOM 0 HB3 SER B1110 7.969 -6.829 11.618 1.00 0.00 H new ATOM 0 HG SER B1110 7.462 -8.017 13.543 1.00 0.00 H new ATOM 150 N SER B1111 8.565 -9.759 8.844 1.00 0.00 N ATOM 151 CA SER B1111 9.138 -11.012 8.365 1.00 0.00 C ATOM 152 C SER B1111 10.662 -10.949 8.365 1.00 0.00 C ATOM 153 O SER B1111 11.262 -10.192 7.602 1.00 0.00 O ATOM 154 CB SER B1111 8.629 -11.324 6.956 1.00 0.00 C ATOM 155 OG SER B1111 8.864 -10.237 6.077 1.00 0.00 O ATOM 0 H SER B1111 8.848 -8.935 8.313 1.00 0.00 H new ATOM 0 HA SER B1111 8.825 -11.807 9.042 1.00 0.00 H new ATOM 0 HB2 SER B1111 9.125 -12.217 6.576 1.00 0.00 H new ATOM 0 HB3 SER B1111 7.562 -11.543 6.992 1.00 0.00 H new ATOM 0 HG SER B1111 9.738 -9.840 6.274 1.00 0.00 H new ATOM 243 N SER A 662 11.710 -3.490 0.150 1.00 0.00 N ATOM 244 CA SER A 662 11.695 -2.057 -0.123 1.00 0.00 C ATOM 245 C SER A 662 10.371 -1.433 0.307 1.00 0.00 C ATOM 246 O SER A 662 9.298 -1.943 -0.018 1.00 0.00 O ATOM 247 CB SER A 662 11.940 -1.795 -1.608 1.00 0.00 C ATOM 248 OG SER A 662 11.414 -2.842 -2.406 1.00 0.00 O ATOM 0 HA SER A 662 12.496 -1.596 0.455 1.00 0.00 H new ATOM 0 HB2 SER A 662 11.479 -0.849 -1.894 1.00 0.00 H new ATOM 0 HB3 SER A 662 13.010 -1.697 -1.791 1.00 0.00 H new ATOM 0 HG SER A 662 11.345 -3.659 -1.870 1.00 0.00 H new ATOM 254 N CYS A 663 10.455 -0.330 1.042 1.00 0.00 N ATOM 255 CA CYS A 663 9.268 0.367 1.523 1.00 0.00 C ATOM 256 C CYS A 663 8.505 1.010 0.370 1.00 0.00 C ATOM 257 O CYS A 663 9.072 1.770 -0.417 1.00 0.00 O ATOM 258 CB CYS A 663 9.674 1.434 2.538 1.00 0.00 C ATOM 259 SG CYS A 663 8.341 1.970 3.631 1.00 0.00 S ATOM 0 H CYS A 663 11.336 0.102 1.319 1.00 0.00 H new ATOM 0 HA CYS A 663 8.612 -0.360 2.001 1.00 0.00 H new ATOM 0 HB2 CYS A 663 10.492 1.047 3.146 1.00 0.00 H new ATOM 0 HB3 CYS A 663 10.058 2.301 2.001 1.00 0.00 H new ATOM 0 HG CYS A 663 8.657 3.107 4.176 1.00 0.00 H new ATOM 264 N TRP A 664 7.216 0.701 0.275 1.00 0.00 N ATOM 265 CA TRP A 664 6.375 1.249 -0.784 1.00 0.00 C ATOM 266 C TRP A 664 6.248 2.769 -0.671 1.00 0.00 C ATOM 267 O TRP A 664 5.935 3.449 -1.647 1.00 0.00 O ATOM 268 CB TRP A 664 4.983 0.610 -0.742 1.00 0.00 C ATOM 269 CG TRP A 664 4.965 -0.813 -1.213 1.00 0.00 C ATOM 270 CD1 TRP A 664 5.958 -1.739 -1.060 1.00 0.00 C ATOM 271 CD2 TRP A 664 3.903 -1.475 -1.913 1.00 0.00 C ATOM 272 NE1 TRP A 664 5.579 -2.934 -1.621 1.00 0.00 N ATOM 273 CE2 TRP A 664 4.322 -2.798 -2.151 1.00 0.00 C ATOM 274 CE3 TRP A 664 2.636 -1.079 -2.362 1.00 0.00 C ATOM 275 CZ2 TRP A 664 3.523 -3.725 -2.816 1.00 0.00 C ATOM 276 CZ3 TRP A 664 1.847 -2.002 -3.021 1.00 0.00 C ATOM 277 CH2 TRP A 664 2.292 -3.311 -3.242 1.00 0.00 C ATOM 0 H TRP A 664 6.731 0.075 0.918 1.00 0.00 H new ATOM 0 HA TRP A 664 6.853 1.017 -1.736 1.00 0.00 H new ATOM 0 HB2 TRP A 664 4.603 0.652 0.279 1.00 0.00 H new ATOM 0 HB3 TRP A 664 4.303 1.198 -1.359 1.00 0.00 H new ATOM 0 HD1 TRP A 664 6.903 -1.558 -0.570 1.00 0.00 H new ATOM 0 HE1 TRP A 664 6.142 -3.785 -1.640 1.00 0.00 H new ATOM 0 HE3 TRP A 664 2.283 -0.072 -2.196 1.00 0.00 H new ATOM 0 HZ2 TRP A 664 3.864 -4.735 -2.989 1.00 0.00 H new ATOM 0 HZ3 TRP A 664 0.869 -1.708 -3.372 1.00 0.00 H new ATOM 0 HH2 TRP A 664 1.649 -4.008 -3.760 1.00 0.00 H new ATOM 288 N ASN A 665 6.486 3.293 0.532 1.00 0.00 N ATOM 289 CA ASN A 665 6.391 4.730 0.781 1.00 0.00 C ATOM 290 C ASN A 665 7.772 5.386 0.788 1.00 0.00 C ATOM 291 O ASN A 665 8.069 6.242 -0.046 1.00 0.00 O ATOM 292 CB ASN A 665 5.683 4.983 2.119 1.00 0.00 C ATOM 293 CG ASN A 665 6.017 6.337 2.722 1.00 0.00 C ATOM 294 OD1 ASN A 665 5.699 7.380 2.151 1.00 0.00 O ATOM 295 ND2 ASN A 665 6.670 6.327 3.878 1.00 0.00 N ATOM 0 H ASN A 665 6.746 2.742 1.350 1.00 0.00 H new ATOM 0 HA ASN A 665 5.811 5.176 -0.027 1.00 0.00 H new ATOM 0 HB2 ASN A 665 4.605 4.913 1.972 1.00 0.00 H new ATOM 0 HB3 ASN A 665 5.960 4.199 2.824 1.00 0.00 H new ATOM 0 HD21 ASN A 665 6.927 7.206 4.326 1.00 0.00 H new ATOM 0 HD22 ASN A 665 6.915 5.440 4.318 1.00 0.00 H new ATOM 302 N CYS A 666 8.607 4.989 1.744 1.00 0.00 N ATOM 303 CA CYS A 666 9.951 5.547 1.872 1.00 0.00 C ATOM 304 C CYS A 666 10.739 5.417 0.572 1.00 0.00 C ATOM 305 O CYS A 666 11.146 6.419 -0.015 1.00 0.00 O ATOM 306 CB CYS A 666 10.707 4.865 3.013 1.00 0.00 C ATOM 307 SG CYS A 666 10.137 5.337 4.663 1.00 0.00 S ATOM 0 H CYS A 666 8.377 4.282 2.442 1.00 0.00 H new ATOM 0 HA CYS A 666 9.845 6.608 2.097 1.00 0.00 H new ATOM 0 HB2 CYS A 666 10.612 3.785 2.903 1.00 0.00 H new ATOM 0 HB3 CYS A 666 11.767 5.102 2.925 1.00 0.00 H new ATOM 0 HG CYS A 666 10.269 4.329 5.473 1.00 0.00 H new ATOM 312 N GLY A 667 10.957 4.183 0.123 1.00 0.00 N ATOM 313 CA GLY A 667 11.700 3.966 -1.104 1.00 0.00 C ATOM 314 C GLY A 667 13.128 3.526 -0.844 1.00 0.00 C ATOM 315 O GLY A 667 14.006 3.715 -1.687 1.00 0.00 O ATOM 0 H GLY A 667 10.633 3.334 0.586 1.00 0.00 H new ATOM 0 HA2 GLY A 667 11.193 3.210 -1.704 1.00 0.00 H new ATOM 0 HA3 GLY A 667 11.707 4.886 -1.689 1.00 0.00 H new ATOM 319 N ARG A 668 13.361 2.939 0.327 1.00 0.00 N ATOM 320 CA ARG A 668 14.692 2.470 0.695 1.00 0.00 C ATOM 321 C ARG A 668 14.654 1.004 1.115 1.00 0.00 C ATOM 322 O ARG A 668 15.265 0.150 0.473 1.00 0.00 O ATOM 323 CB ARG A 668 15.261 3.328 1.828 1.00 0.00 C ATOM 324 CG ARG A 668 16.625 3.921 1.514 1.00 0.00 C ATOM 325 CD ARG A 668 17.124 4.802 2.648 1.00 0.00 C ATOM 326 NE ARG A 668 16.179 5.869 2.970 1.00 0.00 N ATOM 327 CZ ARG A 668 15.962 6.926 2.192 1.00 0.00 C ATOM 328 NH1 ARG A 668 16.619 7.064 1.047 1.00 0.00 N ATOM 329 NH2 ARG A 668 15.086 7.851 2.560 1.00 0.00 N ATOM 0 H ARG A 668 12.646 2.777 1.036 1.00 0.00 H new ATOM 0 HA ARG A 668 15.339 2.560 -0.178 1.00 0.00 H new ATOM 0 HB2 ARG A 668 14.564 4.137 2.046 1.00 0.00 H new ATOM 0 HB3 ARG A 668 15.337 2.721 2.730 1.00 0.00 H new ATOM 0 HG2 ARG A 668 17.340 3.118 1.335 1.00 0.00 H new ATOM 0 HG3 ARG A 668 16.566 4.506 0.596 1.00 0.00 H new ATOM 0 HD2 ARG A 668 17.295 4.190 3.534 1.00 0.00 H new ATOM 0 HD3 ARG A 668 18.084 5.239 2.372 1.00 0.00 H new ATOM 0 HE ARG A 668 15.655 5.799 3.842 1.00 0.00 H new ATOM 0 HH11 ARG A 668 17.295 6.357 0.759 1.00 0.00 H new ATOM 0 HH12 ARG A 668 16.448 7.877 0.455 1.00 0.00 H new ATOM 0 HH21 ARG A 668 14.579 7.752 3.439 1.00 0.00 H new ATOM 0 HH22 ARG A 668 14.919 8.662 1.964 1.00 0.00 H new ATOM 343 N LYS A 669 13.933 0.720 2.195 1.00 0.00 N ATOM 344 CA LYS A 669 13.818 -0.646 2.695 1.00 0.00 C ATOM 345 C LYS A 669 12.609 -0.793 3.618 1.00 0.00 C ATOM 346 O LYS A 669 12.182 0.166 4.260 1.00 0.00 O ATOM 347 CB LYS A 669 15.099 -1.052 3.431 1.00 0.00 C ATOM 348 CG LYS A 669 15.234 -0.441 4.818 1.00 0.00 C ATOM 349 CD LYS A 669 14.544 -1.295 5.871 1.00 0.00 C ATOM 350 CE LYS A 669 15.548 -2.077 6.705 1.00 0.00 C ATOM 351 NZ LYS A 669 15.302 -1.915 8.164 1.00 0.00 N ATOM 0 H LYS A 669 13.421 1.414 2.739 1.00 0.00 H new ATOM 0 HA LYS A 669 13.676 -1.308 1.841 1.00 0.00 H new ATOM 0 HB2 LYS A 669 15.127 -2.138 3.519 1.00 0.00 H new ATOM 0 HB3 LYS A 669 15.960 -0.759 2.830 1.00 0.00 H new ATOM 0 HG2 LYS A 669 16.289 -0.334 5.069 1.00 0.00 H new ATOM 0 HG3 LYS A 669 14.803 0.560 4.820 1.00 0.00 H new ATOM 0 HD2 LYS A 669 13.947 -0.657 6.523 1.00 0.00 H new ATOM 0 HD3 LYS A 669 13.856 -1.987 5.385 1.00 0.00 H new ATOM 0 HE2 LYS A 669 15.493 -3.134 6.443 1.00 0.00 H new ATOM 0 HE3 LYS A 669 16.557 -1.741 6.467 1.00 0.00 H new ATOM 0 HZ1 LYS A 669 16.007 -2.463 8.698 1.00 0.00 H new ATOM 0 HZ2 LYS A 669 15.379 -0.910 8.420 1.00 0.00 H new ATOM 0 HZ3 LYS A 669 14.348 -2.259 8.396 1.00 0.00 H new ATOM 365 N ALA A 670 12.067 -2.005 3.678 1.00 0.00 N ATOM 366 CA ALA A 670 10.910 -2.289 4.523 1.00 0.00 C ATOM 367 C ALA A 670 11.017 -3.672 5.158 1.00 0.00 C ATOM 368 O ALA A 670 11.525 -4.610 4.543 1.00 0.00 O ATOM 369 CB ALA A 670 9.626 -2.172 3.715 1.00 0.00 C ATOM 0 H ALA A 670 12.410 -2.808 3.151 1.00 0.00 H new ATOM 0 HA ALA A 670 10.889 -1.553 5.327 1.00 0.00 H new ATOM 0 HB1 ALA A 670 8.771 -2.386 4.357 1.00 0.00 H new ATOM 0 HB2 ALA A 670 9.537 -1.161 3.318 1.00 0.00 H new ATOM 0 HB3 ALA A 670 9.648 -2.885 2.891 1.00 0.00 H new ATOM 375 N SER A 671 10.543 -3.792 6.397 1.00 0.00 N ATOM 376 CA SER A 671 10.594 -5.060 7.120 1.00 0.00 C ATOM 377 C SER A 671 9.198 -5.555 7.498 1.00 0.00 C ATOM 378 O SER A 671 9.048 -6.661 8.016 1.00 0.00 O ATOM 379 CB SER A 671 11.450 -4.913 8.380 1.00 0.00 C ATOM 380 OG SER A 671 11.387 -3.591 8.886 1.00 0.00 O ATOM 0 H SER A 671 10.119 -3.026 6.921 1.00 0.00 H new ATOM 0 HA SER A 671 11.043 -5.799 6.456 1.00 0.00 H new ATOM 0 HB2 SER A 671 11.107 -5.614 9.141 1.00 0.00 H new ATOM 0 HB3 SER A 671 12.485 -5.170 8.153 1.00 0.00 H new ATOM 0 HG SER A 671 11.940 -3.522 9.692 1.00 0.00 H new ATOM 386 N GLU A 672 8.178 -4.741 7.237 1.00 0.00 N ATOM 387 CA GLU A 672 6.804 -5.119 7.556 1.00 0.00 C ATOM 388 C GLU A 672 6.016 -5.391 6.279 1.00 0.00 C ATOM 389 O GLU A 672 6.392 -4.941 5.198 1.00 0.00 O ATOM 390 CB GLU A 672 6.109 -4.028 8.379 1.00 0.00 C ATOM 391 CG GLU A 672 7.031 -3.296 9.345 1.00 0.00 C ATOM 392 CD GLU A 672 7.110 -3.971 10.701 1.00 0.00 C ATOM 393 OE1 GLU A 672 6.711 -5.150 10.802 1.00 0.00 O ATOM 394 OE2 GLU A 672 7.570 -3.319 11.662 1.00 0.00 O ATOM 0 H GLU A 672 8.276 -3.821 6.808 1.00 0.00 H new ATOM 0 HA GLU A 672 6.838 -6.030 8.153 1.00 0.00 H new ATOM 0 HB2 GLU A 672 5.664 -3.302 7.698 1.00 0.00 H new ATOM 0 HB3 GLU A 672 5.293 -4.478 8.944 1.00 0.00 H new ATOM 0 HG2 GLU A 672 8.030 -3.237 8.914 1.00 0.00 H new ATOM 0 HG3 GLU A 672 6.679 -2.273 9.473 1.00 0.00 H new ATOM 401 N THR A 673 4.932 -6.147 6.412 1.00 0.00 N ATOM 402 CA THR A 673 4.102 -6.501 5.267 1.00 0.00 C ATOM 403 C THR A 673 2.616 -6.301 5.565 1.00 0.00 C ATOM 404 O THR A 673 2.140 -6.610 6.655 1.00 0.00 O ATOM 405 CB THR A 673 4.370 -7.954 4.853 1.00 0.00 C ATOM 406 OG1 THR A 673 5.693 -8.097 4.367 1.00 0.00 O ATOM 407 CG2 THR A 673 3.432 -8.461 3.776 1.00 0.00 C ATOM 0 H THR A 673 4.608 -6.526 7.301 1.00 0.00 H new ATOM 0 HA THR A 673 4.366 -5.837 4.444 1.00 0.00 H new ATOM 0 HB THR A 673 4.208 -8.543 5.756 1.00 0.00 H new ATOM 0 HG1 THR A 673 5.901 -9.049 4.260 1.00 0.00 H new ATOM 0 HG21 THR A 673 3.681 -9.494 3.534 1.00 0.00 H new ATOM 0 HG22 THR A 673 2.404 -8.410 4.135 1.00 0.00 H new ATOM 0 HG23 THR A 673 3.536 -7.844 2.883 1.00 0.00 H new ATOM 415 N CYS A 674 1.887 -5.783 4.585 1.00 0.00 N ATOM 416 CA CYS A 674 0.457 -5.554 4.739 1.00 0.00 C ATOM 417 C CYS A 674 -0.281 -6.888 4.846 1.00 0.00 C ATOM 418 O CYS A 674 -0.437 -7.601 3.856 1.00 0.00 O ATOM 419 CB CYS A 674 -0.073 -4.747 3.554 1.00 0.00 C ATOM 420 SG CYS A 674 -1.855 -4.448 3.591 1.00 0.00 S ATOM 0 H CYS A 674 2.262 -5.514 3.676 1.00 0.00 H new ATOM 0 HA CYS A 674 0.285 -4.987 5.654 1.00 0.00 H new ATOM 0 HB2 CYS A 674 0.443 -3.788 3.523 1.00 0.00 H new ATOM 0 HB3 CYS A 674 0.176 -5.272 2.632 1.00 0.00 H new ATOM 0 HG CYS A 674 -2.100 -3.235 3.194 1.00 0.00 H new ATOM 425 N SER A 675 -0.715 -7.225 6.058 1.00 0.00 N ATOM 426 CA SER A 675 -1.420 -8.481 6.302 1.00 0.00 C ATOM 427 C SER A 675 -2.792 -8.518 5.626 1.00 0.00 C ATOM 428 O SER A 675 -3.436 -9.566 5.584 1.00 0.00 O ATOM 429 CB SER A 675 -1.578 -8.711 7.805 1.00 0.00 C ATOM 430 OG SER A 675 -2.368 -7.693 8.397 1.00 0.00 O ATOM 0 H SER A 675 -0.591 -6.645 6.888 1.00 0.00 H new ATOM 0 HA SER A 675 -0.818 -9.278 5.866 1.00 0.00 H new ATOM 0 HB2 SER A 675 -2.040 -9.683 7.981 1.00 0.00 H new ATOM 0 HB3 SER A 675 -0.596 -8.735 8.278 1.00 0.00 H new ATOM 0 HG SER A 675 -1.800 -6.926 8.620 1.00 0.00 H new ATOM 436 N GLY A 676 -3.236 -7.381 5.099 1.00 0.00 N ATOM 437 CA GLY A 676 -4.529 -7.333 4.438 1.00 0.00 C ATOM 438 C GLY A 676 -4.480 -7.899 3.033 1.00 0.00 C ATOM 439 O GLY A 676 -5.336 -8.695 2.648 1.00 0.00 O ATOM 0 H GLY A 676 -2.728 -6.497 5.117 1.00 0.00 H new ATOM 0 HA2 GLY A 676 -5.256 -7.892 5.027 1.00 0.00 H new ATOM 0 HA3 GLY A 676 -4.876 -6.301 4.399 1.00 0.00 H new ATOM 443 N CYS A 677 -3.471 -7.498 2.269 1.00 0.00 N ATOM 444 CA CYS A 677 -3.309 -7.978 0.902 1.00 0.00 C ATOM 445 C CYS A 677 -2.089 -8.892 0.783 1.00 0.00 C ATOM 446 O CYS A 677 -1.926 -9.597 -0.212 1.00 0.00 O ATOM 447 CB CYS A 677 -3.173 -6.799 -0.062 1.00 0.00 C ATOM 448 SG CYS A 677 -1.842 -5.654 0.359 1.00 0.00 S ATOM 0 H CYS A 677 -2.752 -6.841 2.573 1.00 0.00 H new ATOM 0 HA CYS A 677 -4.197 -8.553 0.639 1.00 0.00 H new ATOM 0 HB2 CYS A 677 -3.003 -7.183 -1.068 1.00 0.00 H new ATOM 0 HB3 CYS A 677 -4.115 -6.252 -0.085 1.00 0.00 H new ATOM 0 HG CYS A 677 -1.892 -5.379 1.628 1.00 0.00 H new ATOM 453 N ASN A 678 -1.231 -8.871 1.804 1.00 0.00 N ATOM 454 CA ASN A 678 -0.026 -9.693 1.812 1.00 0.00 C ATOM 455 C ASN A 678 0.888 -9.342 0.641 1.00 0.00 C ATOM 456 O ASN A 678 1.697 -10.161 0.207 1.00 0.00 O ATOM 457 CB ASN A 678 -0.397 -11.176 1.758 1.00 0.00 C ATOM 458 CG ASN A 678 -0.404 -11.821 3.130 1.00 0.00 C ATOM 459 OD1 ASN A 678 -1.006 -11.303 4.070 1.00 0.00 O ATOM 460 ND2 ASN A 678 0.269 -12.961 3.251 1.00 0.00 N ATOM 0 H ASN A 678 -1.351 -8.292 2.635 1.00 0.00 H new ATOM 0 HA ASN A 678 0.512 -9.491 2.738 1.00 0.00 H new ATOM 0 HB2 ASN A 678 -1.382 -11.285 1.303 1.00 0.00 H new ATOM 0 HB3 ASN A 678 0.310 -11.701 1.116 1.00 0.00 H new ATOM 0 HD21 ASN A 678 0.300 -13.442 4.150 1.00 0.00 H new ATOM 0 HD22 ASN A 678 0.754 -13.355 2.445 1.00 0.00 H new ATOM 467 N THR A 679 0.742 -8.125 0.120 1.00 0.00 N ATOM 468 CA THR A 679 1.548 -7.685 -1.014 1.00 0.00 C ATOM 469 C THR A 679 2.340 -6.419 -0.699 1.00 0.00 C ATOM 470 O THR A 679 3.475 -6.254 -1.148 1.00 0.00 O ATOM 471 CB THR A 679 0.648 -7.440 -2.228 1.00 0.00 C ATOM 472 OG1 THR A 679 -0.030 -8.628 -2.596 1.00 0.00 O ATOM 473 CG2 THR A 679 1.396 -6.943 -3.446 1.00 0.00 C ATOM 0 H THR A 679 0.078 -7.431 0.463 1.00 0.00 H new ATOM 0 HA THR A 679 2.264 -8.477 -1.233 1.00 0.00 H new ATOM 0 HB THR A 679 -0.050 -6.664 -1.914 1.00 0.00 H new ATOM 0 HG1 THR A 679 -0.619 -8.909 -1.865 1.00 0.00 H new ATOM 0 HG21 THR A 679 0.695 -6.791 -4.267 1.00 0.00 H new ATOM 0 HG22 THR A 679 1.889 -6.000 -3.211 1.00 0.00 H new ATOM 0 HG23 THR A 679 2.144 -7.680 -3.739 1.00 0.00 H new ATOM 481 N ALA A 680 1.729 -5.523 0.066 1.00 0.00 N ATOM 482 CA ALA A 680 2.368 -4.264 0.434 1.00 0.00 C ATOM 483 C ALA A 680 3.448 -4.464 1.491 1.00 0.00 C ATOM 484 O ALA A 680 3.413 -5.425 2.260 1.00 0.00 O ATOM 485 CB ALA A 680 1.326 -3.272 0.927 1.00 0.00 C ATOM 0 H ALA A 680 0.790 -5.644 0.445 1.00 0.00 H new ATOM 0 HA ALA A 680 2.851 -3.866 -0.458 1.00 0.00 H new ATOM 0 HB1 ALA A 680 1.814 -2.336 1.199 1.00 0.00 H new ATOM 0 HB2 ALA A 680 0.599 -3.086 0.137 1.00 0.00 H new ATOM 0 HB3 ALA A 680 0.817 -3.682 1.799 1.00 0.00 H new ATOM 491 N ARG A 681 4.402 -3.539 1.526 1.00 0.00 N ATOM 492 CA ARG A 681 5.494 -3.593 2.491 1.00 0.00 C ATOM 493 C ARG A 681 5.782 -2.204 3.051 1.00 0.00 C ATOM 494 O ARG A 681 5.728 -1.212 2.327 1.00 0.00 O ATOM 495 CB ARG A 681 6.754 -4.158 1.832 1.00 0.00 C ATOM 496 CG ARG A 681 6.624 -5.615 1.420 1.00 0.00 C ATOM 497 CD ARG A 681 7.195 -6.545 2.477 1.00 0.00 C ATOM 498 NE ARG A 681 8.618 -6.801 2.273 1.00 0.00 N ATOM 499 CZ ARG A 681 9.309 -7.726 2.936 1.00 0.00 C ATOM 500 NH1 ARG A 681 8.712 -8.482 3.848 1.00 0.00 N ATOM 501 NH2 ARG A 681 10.600 -7.895 2.686 1.00 0.00 N ATOM 0 H ARG A 681 4.440 -2.739 0.894 1.00 0.00 H new ATOM 0 HA ARG A 681 5.196 -4.247 3.311 1.00 0.00 H new ATOM 0 HB2 ARG A 681 6.993 -3.560 0.952 1.00 0.00 H new ATOM 0 HB3 ARG A 681 7.591 -4.058 2.523 1.00 0.00 H new ATOM 0 HG2 ARG A 681 5.574 -5.854 1.252 1.00 0.00 H new ATOM 0 HG3 ARG A 681 7.143 -5.775 0.475 1.00 0.00 H new ATOM 0 HD2 ARG A 681 7.044 -6.108 3.464 1.00 0.00 H new ATOM 0 HD3 ARG A 681 6.651 -7.489 2.460 1.00 0.00 H new ATOM 0 HE ARG A 681 9.112 -6.237 1.581 1.00 0.00 H new ATOM 0 HH11 ARG A 681 7.719 -8.356 4.044 1.00 0.00 H new ATOM 0 HH12 ARG A 681 9.246 -9.189 4.353 1.00 0.00 H new ATOM 0 HH21 ARG A 681 11.064 -7.316 1.986 1.00 0.00 H new ATOM 0 HH22 ARG A 681 11.129 -8.604 3.194 1.00 0.00 H new ATOM 515 N TYR A 682 6.090 -2.139 4.342 1.00 0.00 N ATOM 516 CA TYR A 682 6.390 -0.868 4.994 1.00 0.00 C ATOM 517 C TYR A 682 7.325 -1.079 6.180 1.00 0.00 C ATOM 518 O TYR A 682 7.276 -2.112 6.843 1.00 0.00 O ATOM 519 CB TYR A 682 5.099 -0.192 5.458 1.00 0.00 C ATOM 520 CG TYR A 682 4.205 0.251 4.323 1.00 0.00 C ATOM 521 CD1 TYR A 682 4.450 1.438 3.642 1.00 0.00 C ATOM 522 CD2 TYR A 682 3.116 -0.517 3.930 1.00 0.00 C ATOM 523 CE1 TYR A 682 3.635 1.846 2.604 1.00 0.00 C ATOM 524 CE2 TYR A 682 2.296 -0.116 2.892 1.00 0.00 C ATOM 525 CZ TYR A 682 2.560 1.067 2.233 1.00 0.00 C ATOM 526 OH TYR A 682 1.746 1.469 1.198 1.00 0.00 O ATOM 0 H TYR A 682 6.139 -2.951 4.958 1.00 0.00 H new ATOM 0 HA TYR A 682 6.887 -0.222 4.271 1.00 0.00 H new ATOM 0 HB2 TYR A 682 4.547 -0.882 6.096 1.00 0.00 H new ATOM 0 HB3 TYR A 682 5.352 0.674 6.069 1.00 0.00 H new ATOM 0 HD1 TYR A 682 5.291 2.051 3.929 1.00 0.00 H new ATOM 0 HD2 TYR A 682 2.907 -1.443 4.444 1.00 0.00 H new ATOM 0 HE1 TYR A 682 3.839 2.771 2.085 1.00 0.00 H new ATOM 0 HE2 TYR A 682 1.454 -0.725 2.599 1.00 0.00 H new ATOM 0 HH TYR A 682 1.036 0.807 1.064 1.00 0.00 H new ATOM 536 N CYS A 683 8.178 -0.096 6.447 1.00 0.00 N ATOM 537 CA CYS A 683 9.116 -0.189 7.558 1.00 0.00 C ATOM 538 C CYS A 683 8.527 0.418 8.830 1.00 0.00 C ATOM 539 O CYS A 683 8.993 0.129 9.934 1.00 0.00 O ATOM 540 CB CYS A 683 10.440 0.495 7.203 1.00 0.00 C ATOM 541 SG CYS A 683 10.344 2.295 7.073 1.00 0.00 S ATOM 0 H CYS A 683 8.239 0.770 5.912 1.00 0.00 H new ATOM 0 HA CYS A 683 9.308 -1.245 7.746 1.00 0.00 H new ATOM 0 HB2 CYS A 683 11.181 0.237 7.959 1.00 0.00 H new ATOM 0 HB3 CYS A 683 10.799 0.094 6.255 1.00 0.00 H new ATOM 0 HG CYS A 683 9.111 2.650 6.865 1.00 0.00 H new ATOM 546 N GLY A 684 7.502 1.257 8.680 1.00 0.00 N ATOM 547 CA GLY A 684 6.882 1.875 9.839 1.00 0.00 C ATOM 548 C GLY A 684 5.417 2.198 9.618 1.00 0.00 C ATOM 549 O GLY A 684 4.990 2.442 8.489 1.00 0.00 O ATOM 0 H GLY A 684 7.093 1.517 7.782 1.00 0.00 H new ATOM 0 HA2 GLY A 684 6.977 1.208 10.696 1.00 0.00 H new ATOM 0 HA3 GLY A 684 7.418 2.791 10.087 1.00 0.00 H new ATOM 553 N SER A 685 4.642 2.194 10.701 1.00 0.00 N ATOM 554 CA SER A 685 3.212 2.485 10.629 1.00 0.00 C ATOM 555 C SER A 685 2.947 3.764 9.837 1.00 0.00 C ATOM 556 O SER A 685 1.937 3.878 9.143 1.00 0.00 O ATOM 557 CB SER A 685 2.622 2.607 12.037 1.00 0.00 C ATOM 558 OG SER A 685 3.546 2.174 13.020 1.00 0.00 O ATOM 0 H SER A 685 4.982 1.992 11.641 1.00 0.00 H new ATOM 0 HA SER A 685 2.728 1.658 10.110 1.00 0.00 H new ATOM 0 HB2 SER A 685 2.343 3.643 12.228 1.00 0.00 H new ATOM 0 HB3 SER A 685 1.710 2.013 12.105 1.00 0.00 H new ATOM 0 HG SER A 685 3.753 1.226 12.880 1.00 0.00 H new ATOM 564 N PHE A 686 3.862 4.721 9.940 1.00 0.00 N ATOM 565 CA PHE A 686 3.723 5.984 9.224 1.00 0.00 C ATOM 566 C PHE A 686 3.795 5.750 7.719 1.00 0.00 C ATOM 567 O PHE A 686 3.053 6.358 6.948 1.00 0.00 O ATOM 568 CB PHE A 686 4.817 6.964 9.660 1.00 0.00 C ATOM 569 CG PHE A 686 4.837 8.242 8.869 1.00 0.00 C ATOM 570 CD1 PHE A 686 5.514 8.314 7.662 1.00 0.00 C ATOM 571 CD2 PHE A 686 4.177 9.370 9.332 1.00 0.00 C ATOM 572 CE1 PHE A 686 5.535 9.488 6.932 1.00 0.00 C ATOM 573 CE2 PHE A 686 4.195 10.546 8.606 1.00 0.00 C ATOM 574 CZ PHE A 686 4.874 10.605 7.405 1.00 0.00 C ATOM 0 H PHE A 686 4.705 4.647 10.510 1.00 0.00 H new ATOM 0 HA PHE A 686 2.751 6.415 9.464 1.00 0.00 H new ATOM 0 HB2 PHE A 686 4.679 7.202 10.715 1.00 0.00 H new ATOM 0 HB3 PHE A 686 5.787 6.476 9.568 1.00 0.00 H new ATOM 0 HD1 PHE A 686 6.031 7.443 7.287 1.00 0.00 H new ATOM 0 HD2 PHE A 686 3.643 9.329 10.270 1.00 0.00 H new ATOM 0 HE1 PHE A 686 6.067 9.532 5.993 1.00 0.00 H new ATOM 0 HE2 PHE A 686 3.678 11.418 8.978 1.00 0.00 H new ATOM 0 HZ PHE A 686 4.888 11.523 6.836 1.00 0.00 H new ATOM 584 N CYS A 687 4.704 4.872 7.311 1.00 0.00 N ATOM 585 CA CYS A 687 4.891 4.561 5.900 1.00 0.00 C ATOM 586 C CYS A 687 3.644 3.926 5.298 1.00 0.00 C ATOM 587 O CYS A 687 3.224 4.289 4.198 1.00 0.00 O ATOM 588 CB CYS A 687 6.090 3.632 5.727 1.00 0.00 C ATOM 589 SG CYS A 687 7.558 4.173 6.632 1.00 0.00 S ATOM 0 H CYS A 687 5.324 4.362 7.940 1.00 0.00 H new ATOM 0 HA CYS A 687 5.077 5.495 5.371 1.00 0.00 H new ATOM 0 HB2 CYS A 687 5.815 2.631 6.061 1.00 0.00 H new ATOM 0 HB3 CYS A 687 6.333 3.559 4.667 1.00 0.00 H new ATOM 0 HG CYS A 687 8.407 4.704 5.803 1.00 0.00 H new ATOM 594 N GLN A 688 3.052 2.978 6.016 1.00 0.00 N ATOM 595 CA GLN A 688 1.853 2.307 5.535 1.00 0.00 C ATOM 596 C GLN A 688 0.713 3.308 5.359 1.00 0.00 C ATOM 597 O GLN A 688 -0.021 3.259 4.372 1.00 0.00 O ATOM 598 CB GLN A 688 1.457 1.167 6.481 1.00 0.00 C ATOM 599 CG GLN A 688 0.815 1.610 7.785 1.00 0.00 C ATOM 600 CD GLN A 688 -0.094 0.546 8.359 1.00 0.00 C ATOM 601 OE1 GLN A 688 -0.014 0.213 9.542 1.00 0.00 O ATOM 602 NE2 GLN A 688 -0.968 0.004 7.520 1.00 0.00 N ATOM 0 H GLN A 688 3.381 2.659 6.927 1.00 0.00 H new ATOM 0 HA GLN A 688 2.065 1.870 4.559 1.00 0.00 H new ATOM 0 HB2 GLN A 688 0.766 0.505 5.959 1.00 0.00 H new ATOM 0 HB3 GLN A 688 2.346 0.581 6.712 1.00 0.00 H new ATOM 0 HG2 GLN A 688 1.593 1.851 8.509 1.00 0.00 H new ATOM 0 HG3 GLN A 688 0.243 2.523 7.616 1.00 0.00 H new ATOM 0 HE21 GLN A 688 -0.999 0.311 6.548 1.00 0.00 H new ATOM 0 HE22 GLN A 688 -1.608 -0.719 7.848 1.00 0.00 H new ATOM 611 N HIS A 689 0.574 4.218 6.318 1.00 0.00 N ATOM 612 CA HIS A 689 -0.470 5.236 6.268 1.00 0.00 C ATOM 613 C HIS A 689 -0.189 6.269 5.177 1.00 0.00 C ATOM 614 O HIS A 689 -1.107 6.754 4.517 1.00 0.00 O ATOM 615 CB HIS A 689 -0.596 5.932 7.623 1.00 0.00 C ATOM 616 CG HIS A 689 -1.511 5.225 8.570 1.00 0.00 C ATOM 617 ND1 HIS A 689 -2.200 4.067 8.435 1.00 0.00 N flip ATOM 618 CD2 HIS A 689 -1.810 5.701 9.830 1.00 0.00 C flip ATOM 619 CE1 HIS A 689 -2.893 3.867 9.602 1.00 0.00 C flip ATOM 620 NE2 HIS A 689 -2.641 4.865 10.429 1.00 0.00 N flip ATOM 0 H HIS A 689 1.173 4.271 7.142 1.00 0.00 H new ATOM 0 HA HIS A 689 -1.410 4.737 6.030 1.00 0.00 H new ATOM 0 HB2 HIS A 689 0.392 6.012 8.076 1.00 0.00 H new ATOM 0 HB3 HIS A 689 -0.959 6.948 7.469 1.00 0.00 H new ATOM 0 HD2 HIS A 689 -1.425 6.614 10.260 1.00 0.00 H new ATOM 0 HE1 HIS A 689 -3.541 3.028 9.811 1.00 0.00 H new ATOM 0 HE2 HIS A 689 -3.022 4.973 11.369 1.00 0.00 H new ATOM 629 N LYS A 690 1.085 6.607 5.003 1.00 0.00 N ATOM 630 CA LYS A 690 1.489 7.592 4.000 1.00 0.00 C ATOM 631 C LYS A 690 1.030 7.184 2.603 1.00 0.00 C ATOM 632 O LYS A 690 0.383 7.958 1.897 1.00 0.00 O ATOM 633 CB LYS A 690 3.012 7.758 4.014 1.00 0.00 C ATOM 634 CG LYS A 690 3.490 9.124 3.545 1.00 0.00 C ATOM 635 CD LYS A 690 2.873 9.519 2.211 1.00 0.00 C ATOM 636 CE LYS A 690 3.236 8.536 1.106 1.00 0.00 C ATOM 637 NZ LYS A 690 4.240 9.106 0.166 1.00 0.00 N ATOM 0 H LYS A 690 1.857 6.215 5.542 1.00 0.00 H new ATOM 0 HA LYS A 690 1.014 8.540 4.251 1.00 0.00 H new ATOM 0 HB2 LYS A 690 3.377 7.585 5.026 1.00 0.00 H new ATOM 0 HB3 LYS A 690 3.457 6.991 3.379 1.00 0.00 H new ATOM 0 HG2 LYS A 690 3.239 9.873 4.296 1.00 0.00 H new ATOM 0 HG3 LYS A 690 4.576 9.116 3.453 1.00 0.00 H new ATOM 0 HD2 LYS A 690 1.789 9.568 2.312 1.00 0.00 H new ATOM 0 HD3 LYS A 690 3.212 10.517 1.935 1.00 0.00 H new ATOM 0 HE2 LYS A 690 3.631 7.621 1.549 1.00 0.00 H new ATOM 0 HE3 LYS A 690 2.337 8.261 0.554 1.00 0.00 H new ATOM 0 HZ1 LYS A 690 4.101 8.697 -0.780 1.00 0.00 H new ATOM 0 HZ2 LYS A 690 4.124 10.138 0.118 1.00 0.00 H new ATOM 0 HZ3 LYS A 690 5.198 8.881 0.503 1.00 0.00 H new ATOM 651 N ASP A 691 1.363 5.960 2.216 1.00 0.00 N ATOM 652 CA ASP A 691 0.979 5.448 0.904 1.00 0.00 C ATOM 653 C ASP A 691 -0.433 4.868 0.936 1.00 0.00 C ATOM 654 O ASP A 691 -0.990 4.519 -0.103 1.00 0.00 O ATOM 655 CB ASP A 691 1.970 4.379 0.438 1.00 0.00 C ATOM 656 CG ASP A 691 3.123 4.963 -0.354 1.00 0.00 C ATOM 657 OD1 ASP A 691 3.712 5.964 0.103 1.00 0.00 O ATOM 658 OD2 ASP A 691 3.436 4.417 -1.434 1.00 0.00 O ATOM 0 H ASP A 691 1.896 5.304 2.788 1.00 0.00 H new ATOM 0 HA ASP A 691 0.995 6.280 0.200 1.00 0.00 H new ATOM 0 HB2 ASP A 691 2.361 3.848 1.306 1.00 0.00 H new ATOM 0 HB3 ASP A 691 1.447 3.645 -0.175 1.00 0.00 H new ATOM 663 N TRP A 692 -1.004 4.760 2.134 1.00 0.00 N ATOM 664 CA TRP A 692 -2.345 4.212 2.304 1.00 0.00 C ATOM 665 C TRP A 692 -3.328 4.795 1.290 1.00 0.00 C ATOM 666 O TRP A 692 -4.120 4.061 0.698 1.00 0.00 O ATOM 667 CB TRP A 692 -2.845 4.471 3.727 1.00 0.00 C ATOM 668 CG TRP A 692 -4.205 3.905 4.000 1.00 0.00 C ATOM 669 CD1 TRP A 692 -5.214 4.503 4.701 1.00 0.00 C ATOM 670 CD2 TRP A 692 -4.707 2.628 3.584 1.00 0.00 C ATOM 671 NE1 TRP A 692 -6.311 3.676 4.746 1.00 0.00 N ATOM 672 CE2 TRP A 692 -6.026 2.521 4.067 1.00 0.00 C ATOM 673 CE3 TRP A 692 -4.172 1.563 2.850 1.00 0.00 C ATOM 674 CZ2 TRP A 692 -6.814 1.397 3.839 1.00 0.00 C ATOM 675 CZ3 TRP A 692 -4.957 0.448 2.625 1.00 0.00 C ATOM 676 CH2 TRP A 692 -6.266 0.373 3.118 1.00 0.00 C ATOM 0 H TRP A 692 -0.555 5.047 3.004 1.00 0.00 H new ATOM 0 HA TRP A 692 -2.286 3.138 2.130 1.00 0.00 H new ATOM 0 HB2 TRP A 692 -2.135 4.044 4.435 1.00 0.00 H new ATOM 0 HB3 TRP A 692 -2.866 5.546 3.905 1.00 0.00 H new ATOM 0 HD1 TRP A 692 -5.158 5.482 5.153 1.00 0.00 H new ATOM 0 HE1 TRP A 692 -7.194 3.888 5.210 1.00 0.00 H new ATOM 0 HE3 TRP A 692 -3.164 1.612 2.466 1.00 0.00 H new ATOM 0 HZ2 TRP A 692 -7.823 1.336 4.218 1.00 0.00 H new ATOM 0 HZ3 TRP A 692 -4.554 -0.379 2.060 1.00 0.00 H new ATOM 0 HH2 TRP A 692 -6.854 -0.512 2.925 1.00 0.00 H new ATOM 687 N GLU A 693 -3.286 6.111 1.096 1.00 0.00 N ATOM 688 CA GLU A 693 -4.188 6.776 0.159 1.00 0.00 C ATOM 689 C GLU A 693 -4.130 6.126 -1.221 1.00 0.00 C ATOM 690 O GLU A 693 -5.158 5.941 -1.874 1.00 0.00 O ATOM 691 CB GLU A 693 -3.854 8.272 0.065 1.00 0.00 C ATOM 692 CG GLU A 693 -3.181 8.688 -1.237 1.00 0.00 C ATOM 693 CD GLU A 693 -2.761 10.145 -1.236 1.00 0.00 C ATOM 694 OE1 GLU A 693 -1.963 10.533 -0.357 1.00 0.00 O ATOM 695 OE2 GLU A 693 -3.229 10.898 -2.117 1.00 0.00 O ATOM 0 H GLU A 693 -2.638 6.737 1.574 1.00 0.00 H new ATOM 0 HA GLU A 693 -5.205 6.668 0.536 1.00 0.00 H new ATOM 0 HB2 GLU A 693 -4.774 8.845 0.183 1.00 0.00 H new ATOM 0 HB3 GLU A 693 -3.203 8.539 0.897 1.00 0.00 H new ATOM 0 HG2 GLU A 693 -2.305 8.061 -1.406 1.00 0.00 H new ATOM 0 HG3 GLU A 693 -3.864 8.511 -2.068 1.00 0.00 H new ATOM 702 N LYS A 694 -2.926 5.782 -1.660 1.00 0.00 N ATOM 703 CA LYS A 694 -2.740 5.156 -2.962 1.00 0.00 C ATOM 704 C LYS A 694 -2.887 3.638 -2.873 1.00 0.00 C ATOM 705 O LYS A 694 -3.570 3.021 -3.691 1.00 0.00 O ATOM 706 CB LYS A 694 -1.363 5.510 -3.527 1.00 0.00 C ATOM 707 CG LYS A 694 -1.255 6.949 -4.006 1.00 0.00 C ATOM 708 CD LYS A 694 0.173 7.300 -4.391 1.00 0.00 C ATOM 709 CE LYS A 694 1.001 7.687 -3.175 1.00 0.00 C ATOM 710 NZ LYS A 694 2.318 6.992 -3.156 1.00 0.00 N ATOM 0 H LYS A 694 -2.064 5.926 -1.134 1.00 0.00 H new ATOM 0 HA LYS A 694 -3.514 5.536 -3.629 1.00 0.00 H new ATOM 0 HB2 LYS A 694 -0.608 5.333 -2.761 1.00 0.00 H new ATOM 0 HB3 LYS A 694 -1.137 4.841 -4.357 1.00 0.00 H new ATOM 0 HG2 LYS A 694 -1.912 7.099 -4.863 1.00 0.00 H new ATOM 0 HG3 LYS A 694 -1.597 7.622 -3.220 1.00 0.00 H new ATOM 0 HD2 LYS A 694 0.635 6.449 -4.891 1.00 0.00 H new ATOM 0 HD3 LYS A 694 0.166 8.124 -5.105 1.00 0.00 H new ATOM 0 HE2 LYS A 694 1.160 8.765 -3.172 1.00 0.00 H new ATOM 0 HE3 LYS A 694 0.449 7.443 -2.267 1.00 0.00 H new ATOM 0 HZ1 LYS A 694 3.024 7.599 -2.693 1.00 0.00 H new ATOM 0 HZ2 LYS A 694 2.231 6.098 -2.631 1.00 0.00 H new ATOM 0 HZ3 LYS A 694 2.619 6.793 -4.131 1.00 0.00 H new ATOM 724 N HIS A 695 -2.218 3.042 -1.892 1.00 0.00 N ATOM 725 CA HIS A 695 -2.244 1.595 -1.711 1.00 0.00 C ATOM 726 C HIS A 695 -3.656 1.054 -1.489 1.00 0.00 C ATOM 727 O HIS A 695 -4.002 -0.007 -2.008 1.00 0.00 O ATOM 728 CB HIS A 695 -1.351 1.191 -0.537 1.00 0.00 C ATOM 729 CG HIS A 695 -1.302 -0.287 -0.316 1.00 0.00 C ATOM 730 ND1 HIS A 695 -0.899 -1.191 -1.272 1.00 0.00 N ATOM 731 CD2 HIS A 695 -1.634 -1.020 0.778 1.00 0.00 C ATOM 732 CE1 HIS A 695 -0.996 -2.419 -0.745 1.00 0.00 C ATOM 733 NE2 HIS A 695 -1.437 -2.369 0.498 1.00 0.00 N ATOM 0 H HIS A 695 -1.649 3.541 -1.208 1.00 0.00 H new ATOM 0 HA HIS A 695 -1.867 1.157 -2.635 1.00 0.00 H new ATOM 0 HB2 HIS A 695 -0.340 1.559 -0.714 1.00 0.00 H new ATOM 0 HB3 HIS A 695 -1.713 1.676 0.370 1.00 0.00 H new ATOM 0 HD2 HIS A 695 -1.993 -0.620 1.715 1.00 0.00 H new ATOM 0 HE1 HIS A 695 -0.746 -3.330 -1.268 1.00 0.00 H new ATOM 0 HE2 HIS A 695 -1.600 -3.157 1.125 1.00 0.00 H new ATOM 741 N HIS A 696 -4.463 1.759 -0.703 1.00 0.00 N ATOM 742 CA HIS A 696 -5.820 1.315 -0.403 1.00 0.00 C ATOM 743 C HIS A 696 -6.639 1.052 -1.663 1.00 0.00 C ATOM 744 O HIS A 696 -7.515 0.187 -1.655 1.00 0.00 O ATOM 745 CB HIS A 696 -6.545 2.283 0.541 1.00 0.00 C ATOM 746 CG HIS A 696 -6.972 3.579 -0.070 1.00 0.00 C ATOM 747 ND1 HIS A 696 -6.688 4.848 0.292 1.00 0.00 N flip ATOM 748 CD2 HIS A 696 -7.824 3.673 -1.151 1.00 0.00 C flip ATOM 749 CE1 HIS A 696 -7.364 5.680 -0.562 1.00 0.00 C flip ATOM 750 NE2 HIS A 696 -8.041 4.948 -1.423 1.00 0.00 N flip ATOM 0 H HIS A 696 -4.201 2.641 -0.262 1.00 0.00 H new ATOM 0 HA HIS A 696 -5.721 0.362 0.117 1.00 0.00 H new ATOM 0 HB2 HIS A 696 -7.427 1.782 0.940 1.00 0.00 H new ATOM 0 HB3 HIS A 696 -5.890 2.498 1.386 1.00 0.00 H new ATOM 0 HD1 HIS A 696 -6.082 5.135 1.060 1.00 0.00 H new ATOM 0 HD2 HIS A 696 -8.246 2.838 -1.689 1.00 0.00 H new ATOM 0 HE1 HIS A 696 -7.345 6.759 -0.534 1.00 0.00 H new ATOM 759 N HIS A 697 -6.350 1.757 -2.757 1.00 0.00 N ATOM 760 CA HIS A 697 -7.075 1.522 -4.001 1.00 0.00 C ATOM 761 C HIS A 697 -6.852 0.085 -4.465 1.00 0.00 C ATOM 762 O HIS A 697 -7.721 -0.518 -5.094 1.00 0.00 O ATOM 763 CB HIS A 697 -6.606 2.469 -5.112 1.00 0.00 C ATOM 764 CG HIS A 697 -6.571 3.917 -4.735 1.00 0.00 C ATOM 765 ND1 HIS A 697 -5.543 4.797 -4.719 1.00 0.00 N flip ATOM 766 CD2 HIS A 697 -7.687 4.630 -4.353 1.00 0.00 C flip ATOM 767 CE1 HIS A 697 -6.051 6.012 -4.334 1.00 0.00 C flip ATOM 768 NE2 HIS A 697 -7.346 5.886 -4.120 1.00 0.00 N flip ATOM 0 H HIS A 697 -5.633 2.481 -2.806 1.00 0.00 H new ATOM 0 HA HIS A 697 -8.132 1.703 -3.805 1.00 0.00 H new ATOM 0 HB2 HIS A 697 -5.608 2.167 -5.429 1.00 0.00 H new ATOM 0 HB3 HIS A 697 -7.264 2.349 -5.973 1.00 0.00 H new ATOM 0 HD2 HIS A 697 -8.684 4.226 -4.259 1.00 0.00 H new ATOM 0 HE1 HIS A 697 -5.482 6.924 -4.224 1.00 0.00 H new ATOM 0 HE2 HIS A 697 -7.977 6.631 -3.825 1.00 0.00 H new ATOM 777 N ILE A 698 -5.666 -0.446 -4.169 1.00 0.00 N ATOM 778 CA ILE A 698 -5.307 -1.801 -4.572 1.00 0.00 C ATOM 779 C ILE A 698 -5.656 -2.827 -3.500 1.00 0.00 C ATOM 780 O ILE A 698 -6.353 -3.806 -3.771 1.00 0.00 O ATOM 781 CB ILE A 698 -3.798 -1.927 -4.882 1.00 0.00 C ATOM 782 CG1 ILE A 698 -3.249 -0.645 -5.516 1.00 0.00 C ATOM 783 CG2 ILE A 698 -3.547 -3.117 -5.796 1.00 0.00 C ATOM 784 CD1 ILE A 698 -1.737 -0.551 -5.471 1.00 0.00 C ATOM 0 H ILE A 698 -4.938 0.045 -3.650 1.00 0.00 H new ATOM 0 HA ILE A 698 -5.887 -2.003 -5.473 1.00 0.00 H new ATOM 0 HB ILE A 698 -3.274 -2.085 -3.940 1.00 0.00 H new ATOM 0 HG12 ILE A 698 -3.578 -0.592 -6.554 1.00 0.00 H new ATOM 0 HG13 ILE A 698 -3.675 0.217 -5.002 1.00 0.00 H new ATOM 0 HG21 ILE A 698 -2.480 -3.195 -6.007 1.00 0.00 H new ATOM 0 HG22 ILE A 698 -3.888 -4.030 -5.307 1.00 0.00 H new ATOM 0 HG23 ILE A 698 -4.093 -2.980 -6.730 1.00 0.00 H new ATOM 0 HD11 ILE A 698 -1.416 0.381 -5.937 1.00 0.00 H new ATOM 0 HD12 ILE A 698 -1.402 -0.573 -4.434 1.00 0.00 H new ATOM 0 HD13 ILE A 698 -1.304 -1.394 -6.010 1.00 0.00 H new ATOM 796 N CYS A 699 -5.153 -2.604 -2.285 1.00 0.00 N ATOM 797 CA CYS A 699 -5.382 -3.502 -1.150 1.00 0.00 C ATOM 798 C CYS A 699 -6.775 -4.127 -1.172 1.00 0.00 C ATOM 799 O CYS A 699 -7.720 -3.553 -1.714 1.00 0.00 O ATOM 800 CB CYS A 699 -5.182 -2.743 0.161 1.00 0.00 C ATOM 801 SG CYS A 699 -4.854 -3.806 1.586 1.00 0.00 S ATOM 0 H CYS A 699 -4.575 -1.795 -2.059 1.00 0.00 H new ATOM 0 HA CYS A 699 -4.658 -4.313 -1.230 1.00 0.00 H new ATOM 0 HB2 CYS A 699 -4.352 -2.046 0.042 1.00 0.00 H new ATOM 0 HB3 CYS A 699 -6.072 -2.147 0.363 1.00 0.00 H new ATOM 0 HG CYS A 699 -3.827 -4.563 1.336 1.00 0.00 H new