USER MOD reduce.3.24.130724 H: found=0, std=0, add=316, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 314 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 NoAdj-H: A 31 HIS HE2 : A 31 HIS NE2 : A 201 ZNZN :(H bumps) USER MOD NoAdj-H: A 35 HIS HE2 : A 35 HIS NE2 : A 201 ZNZN :(H bumps) USER MOD Single : A 1 GLY N :NH3+ -140:sc= 0.0621 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 39:sc= 0.624 USER MOD Single : A 6 SER OG : rot 33:sc= 1.16 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 158:sc= -0.0695 (180deg=-0.409) USER MOD Single : A 16 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 24 GLN : amide:sc= -0.208 K(o=-0.21,f=-1) USER MOD Single : A 25 THR OG1 : rot -84:sc= 0.0856 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 GLN : amide:sc= -1.2 K(o=-1.2,f=-0.34) USER MOD Single : A 36 THR OG1 : rot 180:sc= 0 USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -5.605 21.616 11.657 1.00 0.00 N ATOM 2 CA GLY A 1 -4.931 22.899 11.726 1.00 0.00 C ATOM 3 C GLY A 1 -4.853 23.586 10.377 1.00 0.00 C ATOM 4 O GLY A 1 -5.626 23.278 9.470 1.00 0.00 O ATOM 0 H1 GLY A 1 -6.215 21.499 12.491 1.00 0.00 H new ATOM 0 H2 GLY A 1 -6.185 21.575 10.795 1.00 0.00 H new ATOM 0 H3 GLY A 1 -4.898 20.853 11.635 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -5.457 23.545 12.429 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -3.923 22.756 12.116 1.00 0.00 H new ATOM 8 N SER A 2 -3.918 24.522 10.244 1.00 0.00 N ATOM 9 CA SER A 2 -3.746 25.258 8.998 1.00 0.00 C ATOM 10 C SER A 2 -2.664 24.618 8.133 1.00 0.00 C ATOM 11 O SER A 2 -1.838 25.310 7.539 1.00 0.00 O ATOM 12 CB SER A 2 -3.386 26.716 9.288 1.00 0.00 C ATOM 13 OG SER A 2 -2.109 26.815 9.895 1.00 0.00 O ATOM 0 H SER A 2 -3.268 24.788 10.984 1.00 0.00 H new ATOM 0 HA SER A 2 -4.689 25.225 8.453 1.00 0.00 H new ATOM 0 HB2 SER A 2 -3.396 27.288 8.360 1.00 0.00 H new ATOM 0 HB3 SER A 2 -4.138 27.156 9.942 1.00 0.00 H new ATOM 0 HG SER A 2 -1.901 27.757 10.069 1.00 0.00 H new ATOM 19 N SER A 3 -2.676 23.290 8.069 1.00 0.00 N ATOM 20 CA SER A 3 -1.694 22.554 7.281 1.00 0.00 C ATOM 21 C SER A 3 -2.382 21.662 6.252 1.00 0.00 C ATOM 22 O SER A 3 -3.313 20.926 6.576 1.00 0.00 O ATOM 23 CB SER A 3 -0.806 21.708 8.195 1.00 0.00 C ATOM 24 OG SER A 3 0.047 22.526 8.978 1.00 0.00 O ATOM 0 H SER A 3 -3.355 22.702 8.553 1.00 0.00 H new ATOM 0 HA SER A 3 -1.073 23.277 6.752 1.00 0.00 H new ATOM 0 HB2 SER A 3 -1.429 21.097 8.848 1.00 0.00 H new ATOM 0 HB3 SER A 3 -0.207 21.024 7.594 1.00 0.00 H new ATOM 0 HG SER A 3 0.603 21.961 9.555 1.00 0.00 H new ATOM 30 N GLY A 4 -1.915 21.733 5.010 1.00 0.00 N ATOM 31 CA GLY A 4 -2.496 20.927 3.951 1.00 0.00 C ATOM 32 C GLY A 4 -1.446 20.210 3.126 1.00 0.00 C ATOM 33 O GLY A 4 -0.353 19.923 3.614 1.00 0.00 O ATOM 0 H GLY A 4 -1.145 22.334 4.717 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -3.174 20.194 4.387 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -3.093 21.565 3.299 1.00 0.00 H new ATOM 37 N SER A 5 -1.779 19.918 1.873 1.00 0.00 N ATOM 38 CA SER A 5 -0.858 19.225 0.980 1.00 0.00 C ATOM 39 C SER A 5 0.445 20.004 0.831 1.00 0.00 C ATOM 40 O SER A 5 0.488 21.043 0.173 1.00 0.00 O ATOM 41 CB SER A 5 -1.503 19.020 -0.393 1.00 0.00 C ATOM 42 OG SER A 5 -1.877 20.259 -0.970 1.00 0.00 O ATOM 0 H SER A 5 -2.679 20.150 1.453 1.00 0.00 H new ATOM 0 HA SER A 5 -0.631 18.252 1.416 1.00 0.00 H new ATOM 0 HB2 SER A 5 -0.806 18.504 -1.053 1.00 0.00 H new ATOM 0 HB3 SER A 5 -2.381 18.381 -0.294 1.00 0.00 H new ATOM 0 HG SER A 5 -1.187 20.929 -0.782 1.00 0.00 H new ATOM 48 N SER A 6 1.506 19.493 1.447 1.00 0.00 N ATOM 49 CA SER A 6 2.811 20.142 1.387 1.00 0.00 C ATOM 50 C SER A 6 3.916 19.181 1.815 1.00 0.00 C ATOM 51 O SER A 6 3.659 18.180 2.482 1.00 0.00 O ATOM 52 CB SER A 6 2.827 21.385 2.279 1.00 0.00 C ATOM 53 OG SER A 6 2.283 22.505 1.602 1.00 0.00 O ATOM 0 H SER A 6 1.488 18.632 1.993 1.00 0.00 H new ATOM 0 HA SER A 6 2.993 20.441 0.355 1.00 0.00 H new ATOM 0 HB2 SER A 6 2.256 21.192 3.187 1.00 0.00 H new ATOM 0 HB3 SER A 6 3.850 21.603 2.586 1.00 0.00 H new ATOM 0 HG SER A 6 1.575 22.207 0.993 1.00 0.00 H new ATOM 59 N GLY A 7 5.148 19.494 1.425 1.00 0.00 N ATOM 60 CA GLY A 7 6.274 18.649 1.776 1.00 0.00 C ATOM 61 C GLY A 7 7.495 18.925 0.920 1.00 0.00 C ATOM 62 O GLY A 7 7.557 19.936 0.220 1.00 0.00 O ATOM 0 H GLY A 7 5.386 20.318 0.872 1.00 0.00 H new ATOM 0 HA2 GLY A 7 6.527 18.803 2.825 1.00 0.00 H new ATOM 0 HA3 GLY A 7 5.987 17.603 1.668 1.00 0.00 H new ATOM 66 N THR A 8 8.471 18.024 0.976 1.00 0.00 N ATOM 67 CA THR A 8 9.696 18.176 0.203 1.00 0.00 C ATOM 68 C THR A 8 10.007 16.911 -0.589 1.00 0.00 C ATOM 69 O THR A 8 10.357 16.974 -1.767 1.00 0.00 O ATOM 70 CB THR A 8 10.896 18.507 1.110 1.00 0.00 C ATOM 71 OG1 THR A 8 12.082 18.651 0.321 1.00 0.00 O ATOM 72 CG2 THR A 8 11.104 17.418 2.152 1.00 0.00 C ATOM 0 H THR A 8 8.436 17.181 1.549 1.00 0.00 H new ATOM 0 HA THR A 8 9.533 19.003 -0.487 1.00 0.00 H new ATOM 0 HB THR A 8 10.686 19.445 1.624 1.00 0.00 H new ATOM 0 HG1 THR A 8 12.840 18.863 0.905 1.00 0.00 H new ATOM 0 HG21 THR A 8 11.957 17.674 2.781 1.00 0.00 H new ATOM 0 HG22 THR A 8 10.211 17.331 2.770 1.00 0.00 H new ATOM 0 HG23 THR A 8 11.294 16.468 1.652 1.00 0.00 H new ATOM 80 N GLY A 9 9.875 15.761 0.065 1.00 0.00 N ATOM 81 CA GLY A 9 10.145 14.497 -0.595 1.00 0.00 C ATOM 82 C GLY A 9 8.994 14.042 -1.470 1.00 0.00 C ATOM 83 O GLY A 9 7.977 14.727 -1.574 1.00 0.00 O ATOM 0 H GLY A 9 9.586 15.682 1.040 1.00 0.00 H new ATOM 0 HA2 GLY A 9 11.044 14.593 -1.204 1.00 0.00 H new ATOM 0 HA3 GLY A 9 10.349 13.735 0.157 1.00 0.00 H new ATOM 87 N GLU A 10 9.154 12.883 -2.101 1.00 0.00 N ATOM 88 CA GLU A 10 8.120 12.339 -2.973 1.00 0.00 C ATOM 89 C GLU A 10 7.530 11.060 -2.387 1.00 0.00 C ATOM 90 O GLU A 10 8.204 10.032 -2.306 1.00 0.00 O ATOM 91 CB GLU A 10 8.690 12.060 -4.365 1.00 0.00 C ATOM 92 CG GLU A 10 9.625 13.147 -4.869 1.00 0.00 C ATOM 93 CD GLU A 10 8.892 14.251 -5.606 1.00 0.00 C ATOM 94 OE1 GLU A 10 7.856 13.955 -6.238 1.00 0.00 O ATOM 95 OE2 GLU A 10 9.353 15.410 -5.551 1.00 0.00 O ATOM 0 H GLU A 10 9.990 12.303 -2.025 1.00 0.00 H new ATOM 0 HA GLU A 10 7.325 13.080 -3.056 1.00 0.00 H new ATOM 0 HB2 GLU A 10 9.227 11.111 -4.345 1.00 0.00 H new ATOM 0 HB3 GLU A 10 7.866 11.946 -5.070 1.00 0.00 H new ATOM 0 HG2 GLU A 10 10.166 13.575 -4.025 1.00 0.00 H new ATOM 0 HG3 GLU A 10 10.368 12.704 -5.532 1.00 0.00 H new ATOM 102 N LYS A 11 6.268 11.130 -1.978 1.00 0.00 N ATOM 103 CA LYS A 11 5.586 9.979 -1.399 1.00 0.00 C ATOM 104 C LYS A 11 4.261 9.718 -2.109 1.00 0.00 C ATOM 105 O LYS A 11 3.234 9.459 -1.481 1.00 0.00 O ATOM 106 CB LYS A 11 5.341 10.203 0.095 1.00 0.00 C ATOM 107 CG LYS A 11 5.085 11.655 0.458 1.00 0.00 C ATOM 108 CD LYS A 11 3.621 12.024 0.284 1.00 0.00 C ATOM 109 CE LYS A 11 3.455 13.490 -0.084 1.00 0.00 C ATOM 110 NZ LYS A 11 3.486 14.370 1.117 1.00 0.00 N ATOM 0 H LYS A 11 5.696 11.973 -2.037 1.00 0.00 H new ATOM 0 HA LYS A 11 6.226 9.106 -1.529 1.00 0.00 H new ATOM 0 HB2 LYS A 11 4.487 9.603 0.409 1.00 0.00 H new ATOM 0 HB3 LYS A 11 6.205 9.844 0.654 1.00 0.00 H new ATOM 0 HG2 LYS A 11 5.385 11.831 1.491 1.00 0.00 H new ATOM 0 HG3 LYS A 11 5.701 12.301 -0.167 1.00 0.00 H new ATOM 0 HD2 LYS A 11 3.178 11.401 -0.492 1.00 0.00 H new ATOM 0 HD3 LYS A 11 3.080 11.816 1.207 1.00 0.00 H new ATOM 0 HE2 LYS A 11 4.249 13.784 -0.770 1.00 0.00 H new ATOM 0 HE3 LYS A 11 2.511 13.628 -0.611 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 3.370 15.361 0.824 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 2.713 14.106 1.761 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 4.397 14.258 1.606 1.00 0.00 H new ATOM 124 N PRO A 12 4.282 9.787 -3.448 1.00 0.00 N ATOM 125 CA PRO A 12 3.091 9.560 -4.271 1.00 0.00 C ATOM 126 C PRO A 12 2.645 8.101 -4.256 1.00 0.00 C ATOM 127 O PRO A 12 1.537 7.776 -4.684 1.00 0.00 O ATOM 128 CB PRO A 12 3.548 9.964 -5.675 1.00 0.00 C ATOM 129 CG PRO A 12 5.025 9.774 -5.662 1.00 0.00 C ATOM 130 CD PRO A 12 5.471 10.091 -4.262 1.00 0.00 C ATOM 0 HA PRO A 12 2.232 10.124 -3.908 1.00 0.00 H new ATOM 0 HB2 PRO A 12 3.076 9.345 -6.438 1.00 0.00 H new ATOM 0 HB3 PRO A 12 3.284 10.998 -5.895 1.00 0.00 H new ATOM 0 HG2 PRO A 12 5.289 8.752 -5.934 1.00 0.00 H new ATOM 0 HG3 PRO A 12 5.509 10.431 -6.384 1.00 0.00 H new ATOM 0 HD2 PRO A 12 6.327 9.484 -3.966 1.00 0.00 H new ATOM 0 HD3 PRO A 12 5.770 11.134 -4.162 1.00 0.00 H new ATOM 138 N TYR A 13 3.513 7.227 -3.759 1.00 0.00 N ATOM 139 CA TYR A 13 3.209 5.803 -3.690 1.00 0.00 C ATOM 140 C TYR A 13 2.424 5.475 -2.423 1.00 0.00 C ATOM 141 O TYR A 13 2.595 4.409 -1.831 1.00 0.00 O ATOM 142 CB TYR A 13 4.499 4.982 -3.730 1.00 0.00 C ATOM 143 CG TYR A 13 5.318 5.202 -4.982 1.00 0.00 C ATOM 144 CD1 TYR A 13 6.052 6.368 -5.161 1.00 0.00 C ATOM 145 CD2 TYR A 13 5.358 4.243 -5.987 1.00 0.00 C ATOM 146 CE1 TYR A 13 6.800 6.573 -6.304 1.00 0.00 C ATOM 147 CE2 TYR A 13 6.104 4.439 -7.133 1.00 0.00 C ATOM 148 CZ TYR A 13 6.824 5.606 -7.286 1.00 0.00 C ATOM 149 OH TYR A 13 7.569 5.806 -8.426 1.00 0.00 O ATOM 0 H TYR A 13 4.433 7.480 -3.398 1.00 0.00 H new ATOM 0 HA TYR A 13 2.596 5.546 -4.554 1.00 0.00 H new ATOM 0 HB2 TYR A 13 5.106 5.232 -2.860 1.00 0.00 H new ATOM 0 HB3 TYR A 13 4.249 3.924 -3.651 1.00 0.00 H new ATOM 0 HD1 TYR A 13 6.037 7.127 -4.393 1.00 0.00 H new ATOM 0 HD2 TYR A 13 4.796 3.328 -5.870 1.00 0.00 H new ATOM 0 HE1 TYR A 13 7.363 7.486 -6.428 1.00 0.00 H new ATOM 0 HE2 TYR A 13 6.124 3.683 -7.904 1.00 0.00 H new ATOM 0 HH TYR A 13 7.479 5.029 -9.016 1.00 0.00 H new ATOM 159 N LYS A 14 1.561 6.399 -2.014 1.00 0.00 N ATOM 160 CA LYS A 14 0.747 6.210 -0.820 1.00 0.00 C ATOM 161 C LYS A 14 -0.223 5.046 -1.001 1.00 0.00 C ATOM 162 O LYS A 14 -0.591 4.701 -2.124 1.00 0.00 O ATOM 163 CB LYS A 14 -0.030 7.489 -0.499 1.00 0.00 C ATOM 164 CG LYS A 14 -1.205 7.737 -1.430 1.00 0.00 C ATOM 165 CD LYS A 14 -2.502 7.209 -0.841 1.00 0.00 C ATOM 166 CE LYS A 14 -3.229 8.280 -0.044 1.00 0.00 C ATOM 167 NZ LYS A 14 -3.725 9.381 -0.916 1.00 0.00 N ATOM 0 H LYS A 14 1.408 7.287 -2.493 1.00 0.00 H new ATOM 0 HA LYS A 14 1.414 5.979 0.011 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -0.395 7.435 0.527 1.00 0.00 H new ATOM 0 HB3 LYS A 14 0.650 8.340 -0.551 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -1.300 8.806 -1.622 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -1.018 7.256 -2.390 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -3.147 6.850 -1.643 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -2.289 6.356 -0.197 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -4.069 7.831 0.486 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -2.558 8.689 0.711 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -4.504 9.878 -0.439 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -2.951 10.050 -1.104 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -4.066 8.985 -1.815 1.00 0.00 H new ATOM 181 N CYS A 15 -0.633 4.446 0.111 1.00 0.00 N ATOM 182 CA CYS A 15 -1.560 3.321 0.076 1.00 0.00 C ATOM 183 C CYS A 15 -2.989 3.802 -0.165 1.00 0.00 C ATOM 184 O CYS A 15 -3.617 4.381 0.720 1.00 0.00 O ATOM 185 CB CYS A 15 -1.490 2.534 1.386 1.00 0.00 C ATOM 186 SG CYS A 15 -2.274 0.891 1.309 1.00 0.00 S ATOM 0 H CYS A 15 -0.338 4.720 1.048 1.00 0.00 H new ATOM 0 HA CYS A 15 -1.270 2.669 -0.748 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -0.444 2.413 1.669 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -1.968 3.117 2.173 1.00 0.00 H new ATOM 191 N ASN A 16 -3.494 3.556 -1.369 1.00 0.00 N ATOM 192 CA ASN A 16 -4.848 3.964 -1.727 1.00 0.00 C ATOM 193 C ASN A 16 -5.873 3.325 -0.795 1.00 0.00 C ATOM 194 O ASN A 16 -6.950 3.877 -0.569 1.00 0.00 O ATOM 195 CB ASN A 16 -5.152 3.579 -3.177 1.00 0.00 C ATOM 196 CG ASN A 16 -4.777 4.674 -4.156 1.00 0.00 C ATOM 197 OD1 ASN A 16 -5.478 5.678 -4.281 1.00 0.00 O ATOM 198 ND2 ASN A 16 -3.665 4.485 -4.858 1.00 0.00 N ATOM 0 H ASN A 16 -2.987 3.077 -2.113 1.00 0.00 H new ATOM 0 HA ASN A 16 -4.914 5.047 -1.623 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -4.609 2.668 -3.430 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -6.214 3.355 -3.276 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -3.362 5.188 -5.533 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -3.114 3.637 -4.722 1.00 0.00 H new ATOM 205 N GLU A 17 -5.529 2.160 -0.255 1.00 0.00 N ATOM 206 CA GLU A 17 -6.420 1.447 0.653 1.00 0.00 C ATOM 207 C GLU A 17 -6.686 2.269 1.911 1.00 0.00 C ATOM 208 O GLU A 17 -7.805 2.728 2.142 1.00 0.00 O ATOM 209 CB GLU A 17 -5.819 0.092 1.033 1.00 0.00 C ATOM 210 CG GLU A 17 -5.511 -0.794 -0.162 1.00 0.00 C ATOM 211 CD GLU A 17 -5.626 -2.271 0.162 1.00 0.00 C ATOM 212 OE1 GLU A 17 -6.510 -2.634 0.965 1.00 0.00 O ATOM 213 OE2 GLU A 17 -4.832 -3.063 -0.388 1.00 0.00 O ATOM 0 H GLU A 17 -4.641 1.690 -0.430 1.00 0.00 H new ATOM 0 HA GLU A 17 -7.367 1.285 0.139 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -4.902 0.257 1.598 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -6.511 -0.431 1.693 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -6.194 -0.550 -0.976 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -4.503 -0.581 -0.517 1.00 0.00 H new ATOM 220 N CYS A 18 -5.649 2.450 2.723 1.00 0.00 N ATOM 221 CA CYS A 18 -5.768 3.214 3.958 1.00 0.00 C ATOM 222 C CYS A 18 -5.389 4.675 3.732 1.00 0.00 C ATOM 223 O CYS A 18 -6.086 5.585 4.179 1.00 0.00 O ATOM 224 CB CYS A 18 -4.880 2.608 5.046 1.00 0.00 C ATOM 225 SG CYS A 18 -3.106 2.590 4.633 1.00 0.00 S ATOM 0 H CYS A 18 -4.716 2.077 2.547 1.00 0.00 H new ATOM 0 HA CYS A 18 -6.808 3.172 4.283 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -5.021 3.169 5.970 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -5.207 1.587 5.240 1.00 0.00 H new ATOM 230 N GLY A 19 -4.278 4.891 3.034 1.00 0.00 N ATOM 231 CA GLY A 19 -3.825 6.243 2.761 1.00 0.00 C ATOM 232 C GLY A 19 -2.563 6.596 3.522 1.00 0.00 C ATOM 233 O GLY A 19 -2.442 7.695 4.064 1.00 0.00 O ATOM 0 H GLY A 19 -3.684 4.155 2.653 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -3.644 6.353 1.692 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -4.614 6.947 3.025 1.00 0.00 H new ATOM 237 N LYS A 20 -1.619 5.662 3.565 1.00 0.00 N ATOM 238 CA LYS A 20 -0.359 5.879 4.266 1.00 0.00 C ATOM 239 C LYS A 20 0.733 6.325 3.297 1.00 0.00 C ATOM 240 O LYS A 20 0.963 5.686 2.271 1.00 0.00 O ATOM 241 CB LYS A 20 0.075 4.600 4.986 1.00 0.00 C ATOM 242 CG LYS A 20 0.997 4.850 6.167 1.00 0.00 C ATOM 243 CD LYS A 20 2.351 5.370 5.717 1.00 0.00 C ATOM 244 CE LYS A 20 3.456 4.946 6.673 1.00 0.00 C ATOM 245 NZ LYS A 20 3.506 5.813 7.883 1.00 0.00 N ATOM 0 H LYS A 20 -1.703 4.747 3.122 1.00 0.00 H new ATOM 0 HA LYS A 20 -0.513 6.668 5.002 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -0.812 4.070 5.334 1.00 0.00 H new ATOM 0 HB3 LYS A 20 0.579 3.946 4.275 1.00 0.00 H new ATOM 0 HG2 LYS A 20 0.536 5.570 6.843 1.00 0.00 H new ATOM 0 HG3 LYS A 20 1.130 3.925 6.728 1.00 0.00 H new ATOM 0 HD2 LYS A 20 2.571 4.997 4.717 1.00 0.00 H new ATOM 0 HD3 LYS A 20 2.321 6.458 5.653 1.00 0.00 H new ATOM 0 HE2 LYS A 20 3.298 3.911 6.975 1.00 0.00 H new ATOM 0 HE3 LYS A 20 4.416 4.985 6.158 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 4.272 5.492 8.509 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 3.682 6.797 7.598 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 2.599 5.756 8.388 1.00 0.00 H new ATOM 259 N ALA A 21 1.402 7.423 3.632 1.00 0.00 N ATOM 260 CA ALA A 21 2.471 7.951 2.794 1.00 0.00 C ATOM 261 C ALA A 21 3.822 7.369 3.196 1.00 0.00 C ATOM 262 O ALA A 21 4.236 7.475 4.351 1.00 0.00 O ATOM 263 CB ALA A 21 2.503 9.470 2.874 1.00 0.00 C ATOM 0 H ALA A 21 1.223 7.964 4.478 1.00 0.00 H new ATOM 0 HA ALA A 21 2.271 7.657 1.764 1.00 0.00 H new ATOM 0 HB1 ALA A 21 3.306 9.851 2.243 1.00 0.00 H new ATOM 0 HB2 ALA A 21 1.550 9.873 2.531 1.00 0.00 H new ATOM 0 HB3 ALA A 21 2.676 9.776 3.906 1.00 0.00 H new ATOM 269 N PHE A 22 4.506 6.755 2.236 1.00 0.00 N ATOM 270 CA PHE A 22 5.810 6.155 2.491 1.00 0.00 C ATOM 271 C PHE A 22 6.906 6.888 1.722 1.00 0.00 C ATOM 272 O PHE A 22 6.701 7.317 0.587 1.00 0.00 O ATOM 273 CB PHE A 22 5.800 4.676 2.101 1.00 0.00 C ATOM 274 CG PHE A 22 4.559 3.950 2.538 1.00 0.00 C ATOM 275 CD1 PHE A 22 3.371 4.101 1.842 1.00 0.00 C ATOM 276 CD2 PHE A 22 4.582 3.116 3.644 1.00 0.00 C ATOM 277 CE1 PHE A 22 2.228 3.434 2.241 1.00 0.00 C ATOM 278 CE2 PHE A 22 3.443 2.446 4.048 1.00 0.00 C ATOM 279 CZ PHE A 22 2.264 2.606 3.346 1.00 0.00 C ATOM 0 H PHE A 22 4.179 6.660 1.275 1.00 0.00 H new ATOM 0 HA PHE A 22 6.019 6.241 3.557 1.00 0.00 H new ATOM 0 HB2 PHE A 22 5.898 4.593 1.019 1.00 0.00 H new ATOM 0 HB3 PHE A 22 6.671 4.187 2.538 1.00 0.00 H new ATOM 0 HD1 PHE A 22 3.337 4.747 0.977 1.00 0.00 H new ATOM 0 HD2 PHE A 22 5.501 2.988 4.197 1.00 0.00 H new ATOM 0 HE1 PHE A 22 1.308 3.560 1.690 1.00 0.00 H new ATOM 0 HE2 PHE A 22 3.474 1.798 4.911 1.00 0.00 H new ATOM 0 HZ PHE A 22 1.372 2.085 3.661 1.00 0.00 H new ATOM 289 N SER A 23 8.070 7.026 2.349 1.00 0.00 N ATOM 290 CA SER A 23 9.197 7.710 1.726 1.00 0.00 C ATOM 291 C SER A 23 9.601 7.020 0.427 1.00 0.00 C ATOM 292 O SER A 23 9.729 7.662 -0.615 1.00 0.00 O ATOM 293 CB SER A 23 10.388 7.754 2.685 1.00 0.00 C ATOM 294 OG SER A 23 11.328 8.736 2.287 1.00 0.00 O ATOM 0 H SER A 23 8.257 6.673 3.288 1.00 0.00 H new ATOM 0 HA SER A 23 8.888 8.729 1.495 1.00 0.00 H new ATOM 0 HB2 SER A 23 10.038 7.969 3.695 1.00 0.00 H new ATOM 0 HB3 SER A 23 10.870 6.777 2.716 1.00 0.00 H new ATOM 0 HG SER A 23 12.078 8.745 2.917 1.00 0.00 H new ATOM 300 N GLN A 24 9.800 5.707 0.499 1.00 0.00 N ATOM 301 CA GLN A 24 10.190 4.929 -0.671 1.00 0.00 C ATOM 302 C GLN A 24 9.189 3.810 -0.939 1.00 0.00 C ATOM 303 O GLN A 24 8.487 3.360 -0.033 1.00 0.00 O ATOM 304 CB GLN A 24 11.589 4.342 -0.476 1.00 0.00 C ATOM 305 CG GLN A 24 12.295 4.006 -1.780 1.00 0.00 C ATOM 306 CD GLN A 24 12.507 5.223 -2.659 1.00 0.00 C ATOM 307 OE1 GLN A 24 12.547 6.354 -2.174 1.00 0.00 O ATOM 308 NE2 GLN A 24 12.645 4.996 -3.960 1.00 0.00 N ATOM 0 H GLN A 24 9.698 5.161 1.354 1.00 0.00 H new ATOM 0 HA GLN A 24 10.201 5.596 -1.533 1.00 0.00 H new ATOM 0 HB2 GLN A 24 12.197 5.052 0.084 1.00 0.00 H new ATOM 0 HB3 GLN A 24 11.514 3.439 0.130 1.00 0.00 H new ATOM 0 HG2 GLN A 24 13.260 3.549 -1.559 1.00 0.00 H new ATOM 0 HG3 GLN A 24 11.710 3.266 -2.326 1.00 0.00 H new ATOM 0 HE21 GLN A 24 12.605 4.042 -4.318 1.00 0.00 H new ATOM 0 HE22 GLN A 24 12.791 5.776 -4.601 1.00 0.00 H new ATOM 317 N THR A 25 9.129 3.364 -2.190 1.00 0.00 N ATOM 318 CA THR A 25 8.213 2.299 -2.578 1.00 0.00 C ATOM 319 C THR A 25 8.345 1.096 -1.651 1.00 0.00 C ATOM 320 O THR A 25 7.354 0.605 -1.111 1.00 0.00 O ATOM 321 CB THR A 25 8.462 1.845 -4.029 1.00 0.00 C ATOM 322 OG1 THR A 25 8.516 2.983 -4.896 1.00 0.00 O ATOM 323 CG2 THR A 25 7.366 0.898 -4.495 1.00 0.00 C ATOM 0 H THR A 25 9.704 3.724 -2.952 1.00 0.00 H new ATOM 0 HA THR A 25 7.204 2.705 -2.500 1.00 0.00 H new ATOM 0 HB THR A 25 9.415 1.317 -4.063 1.00 0.00 H new ATOM 0 HG1 THR A 25 7.606 3.242 -5.153 1.00 0.00 H new ATOM 0 HG21 THR A 25 7.563 0.591 -5.522 1.00 0.00 H new ATOM 0 HG22 THR A 25 7.346 0.019 -3.851 1.00 0.00 H new ATOM 0 HG23 THR A 25 6.402 1.405 -4.446 1.00 0.00 H new ATOM 331 N SER A 26 9.575 0.625 -1.472 1.00 0.00 N ATOM 332 CA SER A 26 9.836 -0.524 -0.612 1.00 0.00 C ATOM 333 C SER A 26 9.015 -0.440 0.671 1.00 0.00 C ATOM 334 O SER A 26 8.445 -1.433 1.124 1.00 0.00 O ATOM 335 CB SER A 26 11.326 -0.606 -0.273 1.00 0.00 C ATOM 336 OG SER A 26 11.792 0.615 0.275 1.00 0.00 O ATOM 0 H SER A 26 10.406 1.021 -1.911 1.00 0.00 H new ATOM 0 HA SER A 26 9.543 -1.425 -1.152 1.00 0.00 H new ATOM 0 HB2 SER A 26 11.497 -1.415 0.437 1.00 0.00 H new ATOM 0 HB3 SER A 26 11.894 -0.845 -1.172 1.00 0.00 H new ATOM 0 HG SER A 26 12.746 0.536 0.485 1.00 0.00 H new ATOM 342 N LYS A 27 8.958 0.754 1.253 1.00 0.00 N ATOM 343 CA LYS A 27 8.206 0.971 2.483 1.00 0.00 C ATOM 344 C LYS A 27 6.719 0.715 2.264 1.00 0.00 C ATOM 345 O LYS A 27 6.062 0.069 3.082 1.00 0.00 O ATOM 346 CB LYS A 27 8.420 2.399 2.990 1.00 0.00 C ATOM 347 CG LYS A 27 9.803 2.638 3.570 1.00 0.00 C ATOM 348 CD LYS A 27 9.985 1.916 4.895 1.00 0.00 C ATOM 349 CE LYS A 27 11.421 2.008 5.387 1.00 0.00 C ATOM 350 NZ LYS A 27 11.516 1.811 6.860 1.00 0.00 N ATOM 0 H LYS A 27 9.424 1.586 0.892 1.00 0.00 H new ATOM 0 HA LYS A 27 8.571 0.268 3.232 1.00 0.00 H new ATOM 0 HB2 LYS A 27 8.254 3.096 2.168 1.00 0.00 H new ATOM 0 HB3 LYS A 27 7.673 2.621 3.752 1.00 0.00 H new ATOM 0 HG2 LYS A 27 10.559 2.298 2.862 1.00 0.00 H new ATOM 0 HG3 LYS A 27 9.959 3.707 3.713 1.00 0.00 H new ATOM 0 HD2 LYS A 27 9.316 2.346 5.640 1.00 0.00 H new ATOM 0 HD3 LYS A 27 9.705 0.869 4.782 1.00 0.00 H new ATOM 0 HE2 LYS A 27 12.027 1.257 4.880 1.00 0.00 H new ATOM 0 HE3 LYS A 27 11.834 2.982 5.123 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 12.510 1.881 7.156 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 10.958 2.543 7.345 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 11.146 0.872 7.109 1.00 0.00 H new ATOM 364 N LEU A 28 6.193 1.223 1.155 1.00 0.00 N ATOM 365 CA LEU A 28 4.782 1.048 0.827 1.00 0.00 C ATOM 366 C LEU A 28 4.399 -0.428 0.842 1.00 0.00 C ATOM 367 O LEU A 28 3.478 -0.834 1.552 1.00 0.00 O ATOM 368 CB LEU A 28 4.478 1.652 -0.545 1.00 0.00 C ATOM 369 CG LEU A 28 3.234 1.115 -1.254 1.00 0.00 C ATOM 370 CD1 LEU A 28 1.976 1.736 -0.666 1.00 0.00 C ATOM 371 CD2 LEU A 28 3.315 1.383 -2.749 1.00 0.00 C ATOM 0 H LEU A 28 6.722 1.759 0.468 1.00 0.00 H new ATOM 0 HA LEU A 28 4.192 1.565 1.583 1.00 0.00 H new ATOM 0 HB2 LEU A 28 4.369 2.730 -0.429 1.00 0.00 H new ATOM 0 HB3 LEU A 28 5.340 1.487 -1.192 1.00 0.00 H new ATOM 0 HG LEU A 28 3.188 0.037 -1.101 1.00 0.00 H new ATOM 0 HD11 LEU A 28 1.100 1.343 -1.182 1.00 0.00 H new ATOM 0 HD12 LEU A 28 1.912 1.493 0.395 1.00 0.00 H new ATOM 0 HD13 LEU A 28 2.013 2.818 -0.788 1.00 0.00 H new ATOM 0 HD21 LEU A 28 2.421 0.994 -3.237 1.00 0.00 H new ATOM 0 HD22 LEU A 28 3.385 2.457 -2.923 1.00 0.00 H new ATOM 0 HD23 LEU A 28 4.196 0.890 -3.160 1.00 0.00 H new ATOM 383 N ALA A 29 5.112 -1.228 0.056 1.00 0.00 N ATOM 384 CA ALA A 29 4.850 -2.659 -0.018 1.00 0.00 C ATOM 385 C ALA A 29 4.890 -3.297 1.367 1.00 0.00 C ATOM 386 O ALA A 29 3.899 -3.861 1.830 1.00 0.00 O ATOM 387 CB ALA A 29 5.854 -3.333 -0.941 1.00 0.00 C ATOM 0 H ALA A 29 5.876 -0.908 -0.539 1.00 0.00 H new ATOM 0 HA ALA A 29 3.849 -2.799 -0.425 1.00 0.00 H new ATOM 0 HB1 ALA A 29 5.646 -4.402 -0.986 1.00 0.00 H new ATOM 0 HB2 ALA A 29 5.774 -2.905 -1.940 1.00 0.00 H new ATOM 0 HB3 ALA A 29 6.863 -3.176 -0.559 1.00 0.00 H new ATOM 393 N ARG A 30 6.043 -3.205 2.022 1.00 0.00 N ATOM 394 CA ARG A 30 6.212 -3.775 3.353 1.00 0.00 C ATOM 395 C ARG A 30 4.967 -3.547 4.205 1.00 0.00 C ATOM 396 O ARG A 30 4.672 -4.325 5.113 1.00 0.00 O ATOM 397 CB ARG A 30 7.434 -3.162 4.042 1.00 0.00 C ATOM 398 CG ARG A 30 7.627 -3.636 5.473 1.00 0.00 C ATOM 399 CD ARG A 30 8.504 -2.677 6.263 1.00 0.00 C ATOM 400 NE ARG A 30 9.070 -3.307 7.453 1.00 0.00 N ATOM 401 CZ ARG A 30 10.127 -4.111 7.427 1.00 0.00 C ATOM 402 NH1 ARG A 30 10.731 -4.380 6.278 1.00 0.00 N ATOM 403 NH2 ARG A 30 10.583 -4.646 8.552 1.00 0.00 N ATOM 0 H ARG A 30 6.873 -2.741 1.653 1.00 0.00 H new ATOM 0 HA ARG A 30 6.365 -4.849 3.244 1.00 0.00 H new ATOM 0 HB2 ARG A 30 8.326 -3.404 3.464 1.00 0.00 H new ATOM 0 HB3 ARG A 30 7.337 -2.076 4.038 1.00 0.00 H new ATOM 0 HG2 ARG A 30 6.657 -3.729 5.961 1.00 0.00 H new ATOM 0 HG3 ARG A 30 8.080 -4.628 5.471 1.00 0.00 H new ATOM 0 HD2 ARG A 30 9.311 -2.315 5.626 1.00 0.00 H new ATOM 0 HD3 ARG A 30 7.916 -1.808 6.558 1.00 0.00 H new ATOM 0 HE ARG A 30 8.629 -3.119 8.354 1.00 0.00 H new ATOM 0 HH11 ARG A 30 10.384 -3.969 5.411 1.00 0.00 H new ATOM 0 HH12 ARG A 30 11.543 -4.998 6.261 1.00 0.00 H new ATOM 0 HH21 ARG A 30 10.122 -4.440 9.438 1.00 0.00 H new ATOM 0 HH22 ARG A 30 11.395 -5.263 8.531 1.00 0.00 H new ATOM 417 N HIS A 31 4.240 -2.474 3.907 1.00 0.00 N ATOM 418 CA HIS A 31 3.027 -2.143 4.645 1.00 0.00 C ATOM 419 C HIS A 31 1.810 -2.823 4.023 1.00 0.00 C ATOM 420 O HIS A 31 1.053 -3.508 4.710 1.00 0.00 O ATOM 421 CB HIS A 31 2.820 -0.629 4.675 1.00 0.00 C ATOM 422 CG HIS A 31 1.386 -0.223 4.823 1.00 0.00 C ATOM 423 ND1 HIS A 31 0.848 0.219 6.014 1.00 0.00 N ATOM 424 CD2 HIS A 31 0.376 -0.193 3.922 1.00 0.00 C ATOM 425 CE1 HIS A 31 -0.430 0.502 5.839 1.00 0.00 C ATOM 426 NE2 HIS A 31 -0.742 0.261 4.578 1.00 0.00 N ATOM 0 H HIS A 31 4.470 -1.819 3.159 1.00 0.00 H new ATOM 0 HA HIS A 31 3.142 -2.506 5.666 1.00 0.00 H new ATOM 0 HB2 HIS A 31 3.395 -0.208 5.500 1.00 0.00 H new ATOM 0 HB3 HIS A 31 3.218 -0.198 3.756 1.00 0.00 H new ATOM 0 HD1 HIS A 31 1.358 0.313 6.893 1.00 0.00 H new ATOM 0 HD2 HIS A 31 0.438 -0.474 2.881 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -1.105 0.868 6.598 1.00 0.00 H new ATOM 434 N GLN A 32 1.630 -2.627 2.721 1.00 0.00 N ATOM 435 CA GLN A 32 0.505 -3.220 2.008 1.00 0.00 C ATOM 436 C GLN A 32 0.317 -4.680 2.406 1.00 0.00 C ATOM 437 O GLN A 32 -0.756 -5.252 2.215 1.00 0.00 O ATOM 438 CB GLN A 32 0.718 -3.114 0.497 1.00 0.00 C ATOM 439 CG GLN A 32 0.738 -1.683 -0.016 1.00 0.00 C ATOM 440 CD GLN A 32 0.902 -1.605 -1.521 1.00 0.00 C ATOM 441 OE1 GLN A 32 0.236 -0.813 -2.189 1.00 0.00 O ATOM 442 NE2 GLN A 32 1.791 -2.429 -2.063 1.00 0.00 N ATOM 0 H GLN A 32 2.248 -2.062 2.139 1.00 0.00 H new ATOM 0 HA GLN A 32 -0.396 -2.670 2.280 1.00 0.00 H new ATOM 0 HB2 GLN A 32 1.659 -3.598 0.236 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -0.074 -3.663 -0.013 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -0.188 -1.185 0.271 1.00 0.00 H new ATOM 0 HG3 GLN A 32 1.553 -1.141 0.463 1.00 0.00 H new ATOM 0 HE21 GLN A 32 2.321 -3.069 -1.471 1.00 0.00 H new ATOM 0 HE22 GLN A 32 1.944 -2.422 -3.071 1.00 0.00 H new ATOM 451 N ARG A 33 1.367 -5.277 2.961 1.00 0.00 N ATOM 452 CA ARG A 33 1.317 -6.671 3.385 1.00 0.00 C ATOM 453 C ARG A 33 0.239 -6.880 4.443 1.00 0.00 C ATOM 454 O ARG A 33 -0.081 -8.013 4.802 1.00 0.00 O ATOM 455 CB ARG A 33 2.677 -7.108 3.933 1.00 0.00 C ATOM 456 CG ARG A 33 3.856 -6.562 3.145 1.00 0.00 C ATOM 457 CD ARG A 33 3.704 -6.832 1.656 1.00 0.00 C ATOM 458 NE ARG A 33 4.240 -8.136 1.279 1.00 0.00 N ATOM 459 CZ ARG A 33 3.856 -8.804 0.196 1.00 0.00 C ATOM 460 NH1 ARG A 33 2.938 -8.292 -0.611 1.00 0.00 N ATOM 461 NH2 ARG A 33 4.391 -9.986 -0.080 1.00 0.00 N ATOM 0 H ARG A 33 2.262 -4.817 3.127 1.00 0.00 H new ATOM 0 HA ARG A 33 1.070 -7.280 2.516 1.00 0.00 H new ATOM 0 HB2 ARG A 33 2.763 -6.783 4.970 1.00 0.00 H new ATOM 0 HB3 ARG A 33 2.725 -8.197 3.935 1.00 0.00 H new ATOM 0 HG2 ARG A 33 3.942 -5.489 3.314 1.00 0.00 H new ATOM 0 HG3 ARG A 33 4.778 -7.017 3.506 1.00 0.00 H new ATOM 0 HD2 ARG A 33 2.650 -6.781 1.384 1.00 0.00 H new ATOM 0 HD3 ARG A 33 4.217 -6.053 1.092 1.00 0.00 H new ATOM 0 HE ARG A 33 4.948 -8.558 1.880 1.00 0.00 H new ATOM 0 HH11 ARG A 33 2.525 -7.383 -0.402 1.00 0.00 H new ATOM 0 HH12 ARG A 33 2.645 -8.807 -1.442 1.00 0.00 H new ATOM 0 HH21 ARG A 33 5.098 -10.383 0.539 1.00 0.00 H new ATOM 0 HH22 ARG A 33 4.096 -10.498 -0.911 1.00 0.00 H new ATOM 475 N ILE A 34 -0.317 -5.779 4.939 1.00 0.00 N ATOM 476 CA ILE A 34 -1.360 -5.842 5.956 1.00 0.00 C ATOM 477 C ILE A 34 -2.747 -5.768 5.326 1.00 0.00 C ATOM 478 O ILE A 34 -3.759 -5.946 6.005 1.00 0.00 O ATOM 479 CB ILE A 34 -1.213 -4.705 6.983 1.00 0.00 C ATOM 480 CG1 ILE A 34 -2.031 -3.486 6.548 1.00 0.00 C ATOM 481 CG2 ILE A 34 0.252 -4.332 7.156 1.00 0.00 C ATOM 482 CD1 ILE A 34 -1.626 -2.939 5.197 1.00 0.00 C ATOM 0 H ILE A 34 -0.063 -4.833 4.653 1.00 0.00 H new ATOM 0 HA ILE A 34 -1.246 -6.798 6.467 1.00 0.00 H new ATOM 0 HB ILE A 34 -1.595 -5.052 7.943 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -3.086 -3.758 6.520 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -1.924 -2.701 7.296 1.00 0.00 H new ATOM 0 HG21 ILE A 34 0.339 -3.527 7.885 1.00 0.00 H new ATOM 0 HG22 ILE A 34 0.810 -5.201 7.506 1.00 0.00 H new ATOM 0 HG23 ILE A 34 0.659 -4.001 6.200 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -2.247 -2.077 4.953 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -0.579 -2.636 5.226 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -1.760 -3.709 4.438 1.00 0.00 H new ATOM 494 N HIS A 35 -2.786 -5.506 4.024 1.00 0.00 N ATOM 495 CA HIS A 35 -4.049 -5.411 3.301 1.00 0.00 C ATOM 496 C HIS A 35 -4.369 -6.723 2.590 1.00 0.00 C ATOM 497 O HIS A 35 -5.056 -6.737 1.568 1.00 0.00 O ATOM 498 CB HIS A 35 -3.996 -4.268 2.287 1.00 0.00 C ATOM 499 CG HIS A 35 -4.165 -2.913 2.902 1.00 0.00 C ATOM 500 ND1 HIS A 35 -5.186 -2.605 3.776 1.00 0.00 N ATOM 501 CD2 HIS A 35 -3.433 -1.782 2.768 1.00 0.00 C ATOM 502 CE1 HIS A 35 -5.076 -1.343 4.150 1.00 0.00 C ATOM 503 NE2 HIS A 35 -4.020 -0.821 3.553 1.00 0.00 N ATOM 0 H HIS A 35 -1.958 -5.356 3.448 1.00 0.00 H new ATOM 0 HA HIS A 35 -4.839 -5.209 4.025 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -3.041 -4.303 1.762 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -4.776 -4.419 1.541 1.00 0.00 H new ATOM 0 HD1 HIS A 35 -5.913 -3.251 4.085 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -2.551 -1.659 2.157 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -5.738 -0.826 4.829 1.00 0.00 H new ATOM 511 N THR A 36 -3.865 -7.825 3.137 1.00 0.00 N ATOM 512 CA THR A 36 -4.095 -9.141 2.555 1.00 0.00 C ATOM 513 C THR A 36 -4.719 -10.090 3.572 1.00 0.00 C ATOM 514 O THR A 36 -5.554 -10.925 3.225 1.00 0.00 O ATOM 515 CB THR A 36 -2.786 -9.759 2.029 1.00 0.00 C ATOM 516 OG1 THR A 36 -3.029 -11.085 1.547 1.00 0.00 O ATOM 517 CG2 THR A 36 -1.728 -9.797 3.121 1.00 0.00 C ATOM 0 H THR A 36 -3.295 -7.832 3.983 1.00 0.00 H new ATOM 0 HA THR A 36 -4.783 -9.002 1.721 1.00 0.00 H new ATOM 0 HB THR A 36 -2.420 -9.137 1.212 1.00 0.00 H new ATOM 0 HG1 THR A 36 -2.192 -11.470 1.213 1.00 0.00 H new ATOM 0 HG21 THR A 36 -0.813 -10.238 2.726 1.00 0.00 H new ATOM 0 HG22 THR A 36 -1.524 -8.783 3.465 1.00 0.00 H new ATOM 0 HG23 THR A 36 -2.088 -10.398 3.956 1.00 0.00 H new ATOM 525 N GLY A 37 -4.309 -9.957 4.829 1.00 0.00 N ATOM 526 CA GLY A 37 -4.839 -10.809 5.877 1.00 0.00 C ATOM 527 C GLY A 37 -3.858 -11.884 6.302 1.00 0.00 C ATOM 528 O GLY A 37 -4.209 -13.061 6.373 1.00 0.00 O ATOM 0 H GLY A 37 -3.619 -9.274 5.141 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -5.100 -10.198 6.741 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -5.759 -11.278 5.529 1.00 0.00 H new ATOM 532 N GLU A 38 -2.623 -11.478 6.584 1.00 0.00 N ATOM 533 CA GLU A 38 -1.588 -12.417 7.001 1.00 0.00 C ATOM 534 C GLU A 38 -1.060 -12.063 8.389 1.00 0.00 C ATOM 535 O GLU A 38 -1.448 -11.051 8.974 1.00 0.00 O ATOM 536 CB GLU A 38 -0.438 -12.424 5.992 1.00 0.00 C ATOM 537 CG GLU A 38 -0.611 -13.444 4.880 1.00 0.00 C ATOM 538 CD GLU A 38 0.602 -13.530 3.974 1.00 0.00 C ATOM 539 OE1 GLU A 38 1.660 -14.002 4.442 1.00 0.00 O ATOM 540 OE2 GLU A 38 0.495 -13.126 2.798 1.00 0.00 O ATOM 0 H GLU A 38 -2.316 -10.507 6.531 1.00 0.00 H new ATOM 0 HA GLU A 38 -2.031 -13.412 7.042 1.00 0.00 H new ATOM 0 HB2 GLU A 38 -0.346 -11.431 5.552 1.00 0.00 H new ATOM 0 HB3 GLU A 38 0.495 -12.627 6.518 1.00 0.00 H new ATOM 0 HG2 GLU A 38 -0.803 -14.424 5.317 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -1.486 -13.183 4.285 1.00 0.00 H new ATOM 547 N LYS A 39 -0.173 -12.903 8.910 1.00 0.00 N ATOM 548 CA LYS A 39 0.410 -12.681 10.228 1.00 0.00 C ATOM 549 C LYS A 39 1.457 -11.573 10.179 1.00 0.00 C ATOM 550 O LYS A 39 1.995 -11.240 9.123 1.00 0.00 O ATOM 551 CB LYS A 39 1.042 -13.972 10.753 1.00 0.00 C ATOM 552 CG LYS A 39 0.056 -14.889 11.456 1.00 0.00 C ATOM 553 CD LYS A 39 0.733 -15.706 12.544 1.00 0.00 C ATOM 554 CE LYS A 39 0.709 -14.981 13.881 1.00 0.00 C ATOM 555 NZ LYS A 39 0.932 -15.912 15.021 1.00 0.00 N ATOM 0 H LYS A 39 0.158 -13.745 8.439 1.00 0.00 H new ATOM 0 HA LYS A 39 -0.388 -12.374 10.904 1.00 0.00 H new ATOM 0 HB2 LYS A 39 1.495 -14.510 9.920 1.00 0.00 H new ATOM 0 HB3 LYS A 39 1.846 -13.718 11.444 1.00 0.00 H new ATOM 0 HG2 LYS A 39 -0.747 -14.295 11.892 1.00 0.00 H new ATOM 0 HG3 LYS A 39 -0.402 -15.559 10.728 1.00 0.00 H new ATOM 0 HD2 LYS A 39 0.232 -16.669 12.642 1.00 0.00 H new ATOM 0 HD3 LYS A 39 1.765 -15.911 12.258 1.00 0.00 H new ATOM 0 HE2 LYS A 39 1.477 -14.207 13.888 1.00 0.00 H new ATOM 0 HE3 LYS A 39 -0.251 -14.479 14.005 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 0.908 -15.379 15.914 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 0.185 -16.636 15.030 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 1.859 -16.372 14.917 1.00 0.00 H new ATOM 569 N PRO A 40 1.757 -10.989 11.349 1.00 0.00 N ATOM 570 CA PRO A 40 2.744 -9.912 11.466 1.00 0.00 C ATOM 571 C PRO A 40 4.169 -10.403 11.235 1.00 0.00 C ATOM 572 O PRO A 40 4.450 -11.596 11.348 1.00 0.00 O ATOM 573 CB PRO A 40 2.572 -9.428 12.908 1.00 0.00 C ATOM 574 CG PRO A 40 2.017 -10.603 13.638 1.00 0.00 C ATOM 575 CD PRO A 40 1.155 -11.336 12.647 1.00 0.00 C ATOM 0 HA PRO A 40 2.588 -9.134 10.719 1.00 0.00 H new ATOM 0 HB2 PRO A 40 3.523 -9.110 13.335 1.00 0.00 H new ATOM 0 HB3 PRO A 40 1.897 -8.574 12.961 1.00 0.00 H new ATOM 0 HG2 PRO A 40 2.816 -11.244 14.010 1.00 0.00 H new ATOM 0 HG3 PRO A 40 1.434 -10.286 14.503 1.00 0.00 H new ATOM 0 HD2 PRO A 40 1.168 -12.412 12.821 1.00 0.00 H new ATOM 0 HD3 PRO A 40 0.115 -11.016 12.706 1.00 0.00 H new ATOM 583 N SER A 41 5.064 -9.476 10.912 1.00 0.00 N ATOM 584 CA SER A 41 6.460 -9.816 10.661 1.00 0.00 C ATOM 585 C SER A 41 7.289 -9.680 11.935 1.00 0.00 C ATOM 586 O SER A 41 8.382 -9.116 11.920 1.00 0.00 O ATOM 587 CB SER A 41 7.037 -8.918 9.565 1.00 0.00 C ATOM 588 OG SER A 41 6.403 -9.160 8.321 1.00 0.00 O ATOM 0 H SER A 41 4.848 -8.484 10.818 1.00 0.00 H new ATOM 0 HA SER A 41 6.502 -10.854 10.329 1.00 0.00 H new ATOM 0 HB2 SER A 41 6.911 -7.872 9.844 1.00 0.00 H new ATOM 0 HB3 SER A 41 8.108 -9.096 9.471 1.00 0.00 H new ATOM 0 HG SER A 41 6.788 -8.573 7.638 1.00 0.00 H new ATOM 594 N GLY A 42 6.759 -10.201 13.037 1.00 0.00 N ATOM 595 CA GLY A 42 7.462 -10.128 14.305 1.00 0.00 C ATOM 596 C GLY A 42 6.547 -10.364 15.490 1.00 0.00 C ATOM 597 O GLY A 42 5.494 -9.740 15.622 1.00 0.00 O ATOM 0 H GLY A 42 5.855 -10.672 13.075 1.00 0.00 H new ATOM 0 HA2 GLY A 42 8.263 -10.867 14.316 1.00 0.00 H new ATOM 0 HA3 GLY A 42 7.931 -9.149 14.401 1.00 0.00 H new ATOM 601 N PRO A 43 6.947 -11.287 16.377 1.00 0.00 N ATOM 602 CA PRO A 43 6.169 -11.626 17.572 1.00 0.00 C ATOM 603 C PRO A 43 6.163 -10.499 18.599 1.00 0.00 C ATOM 604 O PRO A 43 7.196 -10.173 19.183 1.00 0.00 O ATOM 605 CB PRO A 43 6.893 -12.854 18.130 1.00 0.00 C ATOM 606 CG PRO A 43 8.290 -12.730 17.630 1.00 0.00 C ATOM 607 CD PRO A 43 8.191 -12.070 16.282 1.00 0.00 C ATOM 0 HA PRO A 43 5.119 -11.803 17.338 1.00 0.00 H new ATOM 0 HB2 PRO A 43 6.863 -12.870 19.219 1.00 0.00 H new ATOM 0 HB3 PRO A 43 6.429 -13.778 17.784 1.00 0.00 H new ATOM 0 HG2 PRO A 43 8.897 -12.135 18.312 1.00 0.00 H new ATOM 0 HG3 PRO A 43 8.765 -13.708 17.552 1.00 0.00 H new ATOM 0 HD2 PRO A 43 9.053 -11.433 16.082 1.00 0.00 H new ATOM 0 HD3 PRO A 43 8.144 -12.804 15.478 1.00 0.00 H new ATOM 615 N SER A 44 4.992 -9.908 18.815 1.00 0.00 N ATOM 616 CA SER A 44 4.853 -8.815 19.770 1.00 0.00 C ATOM 617 C SER A 44 3.851 -9.173 20.864 1.00 0.00 C ATOM 618 O SER A 44 2.688 -8.774 20.810 1.00 0.00 O ATOM 619 CB SER A 44 4.409 -7.538 19.054 1.00 0.00 C ATOM 620 OG SER A 44 4.349 -6.444 19.953 1.00 0.00 O ATOM 0 H SER A 44 4.126 -10.168 18.342 1.00 0.00 H new ATOM 0 HA SER A 44 5.825 -8.644 20.233 1.00 0.00 H new ATOM 0 HB2 SER A 44 5.103 -7.311 18.245 1.00 0.00 H new ATOM 0 HB3 SER A 44 3.431 -7.694 18.600 1.00 0.00 H new ATOM 0 HG SER A 44 4.064 -5.640 19.471 1.00 0.00 H new ATOM 626 N SER A 45 4.312 -9.928 21.856 1.00 0.00 N ATOM 627 CA SER A 45 3.456 -10.344 22.961 1.00 0.00 C ATOM 628 C SER A 45 3.730 -9.505 24.205 1.00 0.00 C ATOM 629 O SER A 45 4.679 -9.761 24.945 1.00 0.00 O ATOM 630 CB SER A 45 3.675 -11.826 23.273 1.00 0.00 C ATOM 631 OG SER A 45 2.934 -12.221 24.414 1.00 0.00 O ATOM 0 H SER A 45 5.273 -10.264 21.917 1.00 0.00 H new ATOM 0 HA SER A 45 2.419 -10.192 22.663 1.00 0.00 H new ATOM 0 HB2 SER A 45 3.378 -12.429 22.415 1.00 0.00 H new ATOM 0 HB3 SER A 45 4.736 -12.013 23.442 1.00 0.00 H new ATOM 0 HG SER A 45 3.089 -13.172 24.592 1.00 0.00 H new ATOM 637 N GLY A 46 2.890 -8.499 24.429 1.00 0.00 N ATOM 638 CA GLY A 46 3.057 -7.636 25.584 1.00 0.00 C ATOM 639 C GLY A 46 4.309 -6.786 25.497 1.00 0.00 C ATOM 640 O GLY A 46 4.239 -5.588 25.767 1.00 0.00 O ATOM 0 H GLY A 46 2.097 -8.266 23.831 1.00 0.00 H new ATOM 0 HA2 GLY A 46 2.187 -6.987 25.677 1.00 0.00 H new ATOM 0 HA3 GLY A 46 3.098 -8.246 26.486 1.00 0.00 H new TER 644 GLY A 46 HETATM 645 ZN ZN A 201 -2.595 0.475 3.642 1.00 0.00 ZN