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+ 180:sc= 0 (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 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot 180:sc= -0.232 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+ 157:sc= -0.0932 (180deg=-0.517) USER MOD Single : A 16 ASN : amide:sc= 0 X(o=0,f=-0.0074) 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= -0.164 X(o=-0.16,f=-0.0082) USER MOD Single : A 25 THR OG1 : rot -96:sc= 0.414 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 :FLIP amide:sc= -0.738 F(o=-1.5,f=-0.74) USER MOD Single : A 36 THR OG1 : rot 6:sc= 0.573! 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 -59:sc= 0.0103 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 11.181 16.425 20.760 1.00 0.00 N ATOM 2 CA GLY A 1 12.226 15.553 21.261 1.00 0.00 C ATOM 3 C GLY A 1 12.891 14.752 20.159 1.00 0.00 C ATOM 4 O GLY A 1 14.112 14.788 20.006 1.00 0.00 O ATOM 0 H1 GLY A 1 10.758 16.950 21.552 1.00 0.00 H new ATOM 0 H2 GLY A 1 11.587 17.096 20.077 1.00 0.00 H new ATOM 0 H3 GLY A 1 10.448 15.855 20.292 1.00 0.00 H new ATOM 0 HA2 GLY A 1 12.978 16.151 21.776 1.00 0.00 H new ATOM 0 HA3 GLY A 1 11.803 14.870 21.998 1.00 0.00 H new ATOM 8 N SER A 2 12.087 14.026 19.389 1.00 0.00 N ATOM 9 CA SER A 2 12.605 13.208 18.299 1.00 0.00 C ATOM 10 C SER A 2 12.732 14.027 17.018 1.00 0.00 C ATOM 11 O SER A 2 11.938 14.934 16.767 1.00 0.00 O ATOM 12 CB SER A 2 11.693 12.003 18.059 1.00 0.00 C ATOM 13 OG SER A 2 12.332 11.034 17.247 1.00 0.00 O ATOM 0 H SER A 2 11.074 13.988 19.500 1.00 0.00 H new ATOM 0 HA SER A 2 13.596 12.854 18.583 1.00 0.00 H new ATOM 0 HB2 SER A 2 11.416 11.556 19.014 1.00 0.00 H new ATOM 0 HB3 SER A 2 10.770 12.331 17.581 1.00 0.00 H new ATOM 0 HG SER A 2 11.729 10.273 17.110 1.00 0.00 H new ATOM 19 N SER A 3 13.736 13.701 16.212 1.00 0.00 N ATOM 20 CA SER A 3 13.971 14.408 14.958 1.00 0.00 C ATOM 21 C SER A 3 13.169 13.780 13.822 1.00 0.00 C ATOM 22 O SER A 3 12.722 12.639 13.920 1.00 0.00 O ATOM 23 CB SER A 3 15.461 14.396 14.612 1.00 0.00 C ATOM 24 OG SER A 3 15.896 13.090 14.275 1.00 0.00 O ATOM 0 H SER A 3 14.401 12.952 16.404 1.00 0.00 H new ATOM 0 HA SER A 3 13.643 15.440 15.085 1.00 0.00 H new ATOM 0 HB2 SER A 3 15.649 15.072 13.778 1.00 0.00 H new ATOM 0 HB3 SER A 3 16.037 14.767 15.459 1.00 0.00 H new ATOM 0 HG SER A 3 16.851 13.110 14.056 1.00 0.00 H new ATOM 30 N GLY A 4 12.991 14.537 12.743 1.00 0.00 N ATOM 31 CA GLY A 4 12.243 14.040 11.603 1.00 0.00 C ATOM 32 C GLY A 4 11.459 15.132 10.903 1.00 0.00 C ATOM 33 O GLY A 4 10.375 15.510 11.349 1.00 0.00 O ATOM 0 H GLY A 4 13.352 15.485 12.638 1.00 0.00 H new ATOM 0 HA2 GLY A 4 12.931 13.579 10.894 1.00 0.00 H new ATOM 0 HA3 GLY A 4 11.557 13.260 11.934 1.00 0.00 H new ATOM 37 N SER A 5 12.007 15.640 9.805 1.00 0.00 N ATOM 38 CA SER A 5 11.354 16.700 9.044 1.00 0.00 C ATOM 39 C SER A 5 10.365 16.117 8.040 1.00 0.00 C ATOM 40 O SER A 5 10.281 16.571 6.899 1.00 0.00 O ATOM 41 CB SER A 5 12.396 17.550 8.316 1.00 0.00 C ATOM 42 OG SER A 5 13.181 18.292 9.234 1.00 0.00 O ATOM 0 H SER A 5 12.902 15.335 9.421 1.00 0.00 H new ATOM 0 HA SER A 5 10.806 17.331 9.743 1.00 0.00 H new ATOM 0 HB2 SER A 5 13.041 16.907 7.718 1.00 0.00 H new ATOM 0 HB3 SER A 5 11.897 18.231 7.626 1.00 0.00 H new ATOM 0 HG SER A 5 13.841 18.826 8.744 1.00 0.00 H new ATOM 48 N SER A 6 9.617 15.106 8.473 1.00 0.00 N ATOM 49 CA SER A 6 8.636 14.457 7.612 1.00 0.00 C ATOM 50 C SER A 6 7.497 15.413 7.270 1.00 0.00 C ATOM 51 O SER A 6 7.005 16.144 8.129 1.00 0.00 O ATOM 52 CB SER A 6 8.079 13.205 8.291 1.00 0.00 C ATOM 53 OG SER A 6 8.993 12.125 8.198 1.00 0.00 O ATOM 0 H SER A 6 9.672 14.719 9.415 1.00 0.00 H new ATOM 0 HA SER A 6 9.135 14.168 6.687 1.00 0.00 H new ATOM 0 HB2 SER A 6 7.869 13.419 9.339 1.00 0.00 H new ATOM 0 HB3 SER A 6 7.133 12.926 7.827 1.00 0.00 H new ATOM 0 HG SER A 6 8.614 11.337 8.641 1.00 0.00 H new ATOM 59 N GLY A 7 7.082 15.401 6.006 1.00 0.00 N ATOM 60 CA GLY A 7 6.004 16.271 5.571 1.00 0.00 C ATOM 61 C GLY A 7 6.366 17.068 4.334 1.00 0.00 C ATOM 62 O GLY A 7 5.975 18.227 4.196 1.00 0.00 O ATOM 0 H GLY A 7 7.473 14.805 5.276 1.00 0.00 H new ATOM 0 HA2 GLY A 7 5.117 15.671 5.366 1.00 0.00 H new ATOM 0 HA3 GLY A 7 5.746 16.956 6.378 1.00 0.00 H new ATOM 66 N THR A 8 7.117 16.446 3.430 1.00 0.00 N ATOM 67 CA THR A 8 7.534 17.105 2.199 1.00 0.00 C ATOM 68 C THR A 8 8.206 16.121 1.248 1.00 0.00 C ATOM 69 O THR A 8 8.670 15.060 1.664 1.00 0.00 O ATOM 70 CB THR A 8 8.503 18.268 2.485 1.00 0.00 C ATOM 71 OG1 THR A 8 9.037 18.774 1.256 1.00 0.00 O ATOM 72 CG2 THR A 8 9.640 17.815 3.389 1.00 0.00 C ATOM 0 H THR A 8 7.449 15.486 3.528 1.00 0.00 H new ATOM 0 HA THR A 8 6.632 17.499 1.731 1.00 0.00 H new ATOM 0 HB THR A 8 7.949 19.057 2.992 1.00 0.00 H new ATOM 0 HG1 THR A 8 9.651 19.514 1.446 1.00 0.00 H new ATOM 0 HG21 THR A 8 10.311 18.653 3.577 1.00 0.00 H new ATOM 0 HG22 THR A 8 9.233 17.457 4.335 1.00 0.00 H new ATOM 0 HG23 THR A 8 10.192 17.010 2.904 1.00 0.00 H new ATOM 80 N GLY A 9 8.255 16.480 -0.031 1.00 0.00 N ATOM 81 CA GLY A 9 8.873 15.617 -1.021 1.00 0.00 C ATOM 82 C GLY A 9 7.853 14.886 -1.870 1.00 0.00 C ATOM 83 O GLY A 9 6.696 15.298 -1.953 1.00 0.00 O ATOM 0 H GLY A 9 7.878 17.353 -0.399 1.00 0.00 H new ATOM 0 HA2 GLY A 9 9.518 16.213 -1.666 1.00 0.00 H new ATOM 0 HA3 GLY A 9 9.510 14.890 -0.518 1.00 0.00 H new ATOM 87 N GLU A 10 8.282 13.799 -2.504 1.00 0.00 N ATOM 88 CA GLU A 10 7.397 13.011 -3.354 1.00 0.00 C ATOM 89 C GLU A 10 6.947 11.740 -2.640 1.00 0.00 C ATOM 90 O GLU A 10 7.743 10.832 -2.402 1.00 0.00 O ATOM 91 CB GLU A 10 8.099 12.652 -4.665 1.00 0.00 C ATOM 92 CG GLU A 10 8.961 13.772 -5.221 1.00 0.00 C ATOM 93 CD GLU A 10 10.238 13.974 -4.430 1.00 0.00 C ATOM 94 OE1 GLU A 10 11.109 13.080 -4.468 1.00 0.00 O ATOM 95 OE2 GLU A 10 10.367 15.028 -3.771 1.00 0.00 O ATOM 0 H GLU A 10 9.236 13.444 -2.445 1.00 0.00 H new ATOM 0 HA GLU A 10 6.516 13.614 -3.576 1.00 0.00 H new ATOM 0 HB2 GLU A 10 8.721 11.772 -4.505 1.00 0.00 H new ATOM 0 HB3 GLU A 10 7.348 12.381 -5.407 1.00 0.00 H new ATOM 0 HG2 GLU A 10 9.212 13.551 -6.258 1.00 0.00 H new ATOM 0 HG3 GLU A 10 8.388 14.699 -5.222 1.00 0.00 H new ATOM 102 N LYS A 11 5.664 11.683 -2.300 1.00 0.00 N ATOM 103 CA LYS A 11 5.105 10.524 -1.613 1.00 0.00 C ATOM 104 C LYS A 11 3.875 9.998 -2.346 1.00 0.00 C ATOM 105 O LYS A 11 2.853 9.675 -1.741 1.00 0.00 O ATOM 106 CB LYS A 11 4.736 10.887 -0.173 1.00 0.00 C ATOM 107 CG LYS A 11 4.273 12.324 -0.008 1.00 0.00 C ATOM 108 CD LYS A 11 2.795 12.474 -0.330 1.00 0.00 C ATOM 109 CE LYS A 11 2.485 13.853 -0.893 1.00 0.00 C ATOM 110 NZ LYS A 11 1.101 14.290 -0.558 1.00 0.00 N ATOM 0 H LYS A 11 4.991 12.426 -2.489 1.00 0.00 H new ATOM 0 HA LYS A 11 5.863 9.740 -1.601 1.00 0.00 H new ATOM 0 HB2 LYS A 11 3.947 10.218 0.171 1.00 0.00 H new ATOM 0 HB3 LYS A 11 5.600 10.717 0.469 1.00 0.00 H new ATOM 0 HG2 LYS A 11 4.459 12.652 1.015 1.00 0.00 H new ATOM 0 HG3 LYS A 11 4.856 12.973 -0.662 1.00 0.00 H new ATOM 0 HD2 LYS A 11 2.499 11.711 -1.050 1.00 0.00 H new ATOM 0 HD3 LYS A 11 2.206 12.307 0.572 1.00 0.00 H new ATOM 0 HE2 LYS A 11 3.200 14.575 -0.499 1.00 0.00 H new ATOM 0 HE3 LYS A 11 2.610 13.840 -1.976 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 0.928 15.234 -0.959 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 0.418 13.614 -0.956 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 0.989 14.327 0.475 1.00 0.00 H new ATOM 124 N PRO A 12 3.974 9.908 -3.681 1.00 0.00 N ATOM 125 CA PRO A 12 2.879 9.420 -4.525 1.00 0.00 C ATOM 126 C PRO A 12 2.631 7.927 -4.345 1.00 0.00 C ATOM 127 O PRO A 12 1.590 7.408 -4.749 1.00 0.00 O ATOM 128 CB PRO A 12 3.369 9.713 -5.946 1.00 0.00 C ATOM 129 CG PRO A 12 4.855 9.734 -5.837 1.00 0.00 C ATOM 130 CD PRO A 12 5.162 10.276 -4.469 1.00 0.00 C ATOM 0 HA PRO A 12 1.931 9.898 -4.279 1.00 0.00 H new ATOM 0 HB2 PRO A 12 3.034 8.948 -6.646 1.00 0.00 H new ATOM 0 HB3 PRO A 12 2.985 10.667 -6.309 1.00 0.00 H new ATOM 0 HG2 PRO A 12 5.270 8.734 -5.963 1.00 0.00 H new ATOM 0 HG3 PRO A 12 5.294 10.361 -6.613 1.00 0.00 H new ATOM 0 HD2 PRO A 12 6.070 9.835 -4.057 1.00 0.00 H new ATOM 0 HD3 PRO A 12 5.312 11.355 -4.489 1.00 0.00 H new ATOM 138 N TYR A 13 3.591 7.241 -3.736 1.00 0.00 N ATOM 139 CA TYR A 13 3.477 5.806 -3.504 1.00 0.00 C ATOM 140 C TYR A 13 2.710 5.521 -2.217 1.00 0.00 C ATOM 141 O TYR A 13 2.994 4.553 -1.511 1.00 0.00 O ATOM 142 CB TYR A 13 4.865 5.167 -3.436 1.00 0.00 C ATOM 143 CG TYR A 13 5.655 5.296 -4.718 1.00 0.00 C ATOM 144 CD1 TYR A 13 6.191 6.518 -5.107 1.00 0.00 C ATOM 145 CD2 TYR A 13 5.868 4.196 -5.540 1.00 0.00 C ATOM 146 CE1 TYR A 13 6.913 6.641 -6.278 1.00 0.00 C ATOM 147 CE2 TYR A 13 6.590 4.310 -6.712 1.00 0.00 C ATOM 148 CZ TYR A 13 7.110 5.534 -7.077 1.00 0.00 C ATOM 149 OH TYR A 13 7.830 5.652 -8.244 1.00 0.00 O ATOM 0 H TYR A 13 4.458 7.656 -3.394 1.00 0.00 H new ATOM 0 HA TYR A 13 2.925 5.372 -4.338 1.00 0.00 H new ATOM 0 HB2 TYR A 13 5.428 5.627 -2.624 1.00 0.00 H new ATOM 0 HB3 TYR A 13 4.758 4.111 -3.190 1.00 0.00 H new ATOM 0 HD1 TYR A 13 6.040 7.386 -4.483 1.00 0.00 H new ATOM 0 HD2 TYR A 13 5.462 3.236 -5.258 1.00 0.00 H new ATOM 0 HE1 TYR A 13 7.321 7.598 -6.566 1.00 0.00 H new ATOM 0 HE2 TYR A 13 6.747 3.445 -7.339 1.00 0.00 H new ATOM 0 HH TYR A 13 7.877 4.780 -8.689 1.00 0.00 H new ATOM 159 N LYS A 14 1.734 6.372 -1.917 1.00 0.00 N ATOM 160 CA LYS A 14 0.922 6.214 -0.716 1.00 0.00 C ATOM 161 C LYS A 14 -0.081 5.077 -0.883 1.00 0.00 C ATOM 162 O LYS A 14 -0.510 4.773 -1.997 1.00 0.00 O ATOM 163 CB LYS A 14 0.184 7.517 -0.399 1.00 0.00 C ATOM 164 CG LYS A 14 -0.966 7.810 -1.346 1.00 0.00 C ATOM 165 CD LYS A 14 -2.287 7.300 -0.794 1.00 0.00 C ATOM 166 CE LYS A 14 -3.007 8.373 0.008 1.00 0.00 C ATOM 167 NZ LYS A 14 -3.442 9.509 -0.850 1.00 0.00 N ATOM 0 H LYS A 14 1.486 7.179 -2.490 1.00 0.00 H new ATOM 0 HA LYS A 14 1.587 5.970 0.112 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -0.199 7.469 0.620 1.00 0.00 H new ATOM 0 HB3 LYS A 14 0.893 8.344 -0.435 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -1.033 8.884 -1.517 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -0.770 7.345 -2.312 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -2.923 6.970 -1.616 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -2.107 6.431 -0.161 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -3.876 7.936 0.500 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -2.348 8.743 0.793 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -4.232 10.007 -0.392 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -2.648 10.167 -0.983 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -3.750 9.147 -1.775 1.00 0.00 H new ATOM 181 N CYS A 15 -0.451 4.453 0.230 1.00 0.00 N ATOM 182 CA CYS A 15 -1.405 3.350 0.207 1.00 0.00 C ATOM 183 C CYS A 15 -2.813 3.855 -0.094 1.00 0.00 C ATOM 184 O CYS A 15 -3.470 4.440 0.765 1.00 0.00 O ATOM 185 CB CYS A 15 -1.392 2.610 1.546 1.00 0.00 C ATOM 186 SG CYS A 15 -2.093 0.930 1.474 1.00 0.00 S ATOM 0 H CYS A 15 -0.105 4.692 1.159 1.00 0.00 H new ATOM 0 HA CYS A 15 -1.108 2.662 -0.584 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -0.365 2.548 1.905 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -1.951 3.194 2.277 1.00 0.00 H new ATOM 191 N ASN A 16 -3.269 3.623 -1.321 1.00 0.00 N ATOM 192 CA ASN A 16 -4.599 4.054 -1.736 1.00 0.00 C ATOM 193 C ASN A 16 -5.672 3.451 -0.835 1.00 0.00 C ATOM 194 O ASN A 16 -6.765 4.000 -0.704 1.00 0.00 O ATOM 195 CB ASN A 16 -4.855 3.656 -3.191 1.00 0.00 C ATOM 196 CG ASN A 16 -4.428 4.732 -4.169 1.00 0.00 C ATOM 197 OD1 ASN A 16 -5.018 5.812 -4.219 1.00 0.00 O ATOM 198 ND2 ASN A 16 -3.396 4.442 -4.954 1.00 0.00 N ATOM 0 H ASN A 16 -2.737 3.139 -2.045 1.00 0.00 H new ATOM 0 HA ASN A 16 -4.646 5.140 -1.650 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -4.318 2.734 -3.412 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -5.916 3.447 -3.326 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -3.063 5.127 -5.632 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -2.937 3.534 -4.878 1.00 0.00 H new ATOM 205 N GLU A 17 -5.350 2.319 -0.217 1.00 0.00 N ATOM 206 CA GLU A 17 -6.288 1.642 0.672 1.00 0.00 C ATOM 207 C GLU A 17 -6.555 2.478 1.920 1.00 0.00 C ATOM 208 O GLU A 17 -7.648 3.016 2.099 1.00 0.00 O ATOM 209 CB GLU A 17 -5.744 0.268 1.071 1.00 0.00 C ATOM 210 CG GLU A 17 -5.572 -0.683 -0.101 1.00 0.00 C ATOM 211 CD GLU A 17 -5.737 -2.136 0.298 1.00 0.00 C ATOM 212 OE1 GLU A 17 -6.629 -2.428 1.122 1.00 0.00 O ATOM 213 OE2 GLU A 17 -4.973 -2.982 -0.212 1.00 0.00 O ATOM 0 H GLU A 17 -4.449 1.852 -0.315 1.00 0.00 H new ATOM 0 HA GLU A 17 -7.228 1.511 0.136 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -4.782 0.398 1.567 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -6.419 -0.183 1.798 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -6.301 -0.437 -0.873 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -4.584 -0.540 -0.538 1.00 0.00 H new ATOM 220 N CYS A 18 -5.549 2.582 2.782 1.00 0.00 N ATOM 221 CA CYS A 18 -5.673 3.351 4.014 1.00 0.00 C ATOM 222 C CYS A 18 -5.255 4.802 3.795 1.00 0.00 C ATOM 223 O CYS A 18 -5.898 5.727 4.290 1.00 0.00 O ATOM 224 CB CYS A 18 -4.821 2.725 5.119 1.00 0.00 C ATOM 225 SG CYS A 18 -3.052 2.589 4.707 1.00 0.00 S ATOM 0 H CYS A 18 -4.638 2.143 2.650 1.00 0.00 H new ATOM 0 HA CYS A 18 -6.720 3.335 4.318 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -4.927 3.320 6.026 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -5.208 1.731 5.343 1.00 0.00 H new ATOM 230 N GLY A 19 -4.171 4.993 3.048 1.00 0.00 N ATOM 231 CA GLY A 19 -3.685 6.333 2.775 1.00 0.00 C ATOM 232 C GLY A 19 -2.410 6.652 3.530 1.00 0.00 C ATOM 233 O GLY A 19 -2.271 7.734 4.102 1.00 0.00 O ATOM 0 H GLY A 19 -3.621 4.244 2.627 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -3.507 6.441 1.705 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -4.454 7.057 3.044 1.00 0.00 H new ATOM 237 N LYS A 20 -1.476 5.708 3.536 1.00 0.00 N ATOM 238 CA LYS A 20 -0.205 5.892 4.227 1.00 0.00 C ATOM 239 C LYS A 20 0.886 6.325 3.253 1.00 0.00 C ATOM 240 O LYS A 20 1.112 5.677 2.231 1.00 0.00 O ATOM 241 CB LYS A 20 0.209 4.597 4.929 1.00 0.00 C ATOM 242 CG LYS A 20 1.247 4.801 6.019 1.00 0.00 C ATOM 243 CD LYS A 20 2.536 5.380 5.461 1.00 0.00 C ATOM 244 CE LYS A 20 3.741 4.960 6.290 1.00 0.00 C ATOM 245 NZ LYS A 20 3.967 5.876 7.442 1.00 0.00 N ATOM 0 H LYS A 20 -1.575 4.806 3.070 1.00 0.00 H new ATOM 0 HA LYS A 20 -0.335 6.677 4.972 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -0.675 4.131 5.364 1.00 0.00 H new ATOM 0 HB3 LYS A 20 0.604 3.902 4.188 1.00 0.00 H new ATOM 0 HG2 LYS A 20 0.848 5.469 6.782 1.00 0.00 H new ATOM 0 HG3 LYS A 20 1.456 3.849 6.506 1.00 0.00 H new ATOM 0 HD2 LYS A 20 2.669 5.049 4.431 1.00 0.00 H new ATOM 0 HD3 LYS A 20 2.469 6.468 5.440 1.00 0.00 H new ATOM 0 HE2 LYS A 20 3.593 3.944 6.657 1.00 0.00 H new ATOM 0 HE3 LYS A 20 4.629 4.945 5.658 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 4.796 5.556 7.982 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 4.133 6.841 7.091 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 3.130 5.871 8.059 1.00 0.00 H new ATOM 259 N ALA A 21 1.560 7.424 3.577 1.00 0.00 N ATOM 260 CA ALA A 21 2.630 7.941 2.733 1.00 0.00 C ATOM 261 C ALA A 21 3.968 7.303 3.089 1.00 0.00 C ATOM 262 O ALA A 21 4.368 7.284 4.253 1.00 0.00 O ATOM 263 CB ALA A 21 2.715 9.455 2.857 1.00 0.00 C ATOM 0 H ALA A 21 1.384 7.973 4.418 1.00 0.00 H new ATOM 0 HA ALA A 21 2.399 7.684 1.699 1.00 0.00 H new ATOM 0 HB1 ALA A 21 3.518 9.828 2.221 1.00 0.00 H new ATOM 0 HB2 ALA A 21 1.770 9.899 2.545 1.00 0.00 H new ATOM 0 HB3 ALA A 21 2.918 9.724 3.894 1.00 0.00 H new ATOM 269 N PHE A 22 4.656 6.780 2.080 1.00 0.00 N ATOM 270 CA PHE A 22 5.950 6.139 2.287 1.00 0.00 C ATOM 271 C PHE A 22 7.023 6.786 1.417 1.00 0.00 C ATOM 272 O PHE A 22 6.899 6.836 0.193 1.00 0.00 O ATOM 273 CB PHE A 22 5.858 4.644 1.976 1.00 0.00 C ATOM 274 CG PHE A 22 4.715 3.957 2.667 1.00 0.00 C ATOM 275 CD1 PHE A 22 3.441 3.985 2.124 1.00 0.00 C ATOM 276 CD2 PHE A 22 4.915 3.284 3.862 1.00 0.00 C ATOM 277 CE1 PHE A 22 2.387 3.353 2.758 1.00 0.00 C ATOM 278 CE2 PHE A 22 3.866 2.650 4.500 1.00 0.00 C ATOM 279 CZ PHE A 22 2.600 2.686 3.948 1.00 0.00 C ATOM 0 H PHE A 22 4.339 6.787 1.110 1.00 0.00 H new ATOM 0 HA PHE A 22 6.228 6.269 3.333 1.00 0.00 H new ATOM 0 HB2 PHE A 22 5.754 4.511 0.899 1.00 0.00 H new ATOM 0 HB3 PHE A 22 6.791 4.162 2.268 1.00 0.00 H new ATOM 0 HD1 PHE A 22 3.269 4.507 1.194 1.00 0.00 H new ATOM 0 HD2 PHE A 22 5.902 3.255 4.300 1.00 0.00 H new ATOM 0 HE1 PHE A 22 1.399 3.381 2.323 1.00 0.00 H new ATOM 0 HE2 PHE A 22 4.036 2.127 5.429 1.00 0.00 H new ATOM 0 HZ PHE A 22 1.778 2.193 4.446 1.00 0.00 H new ATOM 289 N SER A 23 8.077 7.282 2.058 1.00 0.00 N ATOM 290 CA SER A 23 9.171 7.930 1.344 1.00 0.00 C ATOM 291 C SER A 23 9.911 6.930 0.460 1.00 0.00 C ATOM 292 O SER A 23 10.687 7.315 -0.414 1.00 0.00 O ATOM 293 CB SER A 23 10.145 8.571 2.334 1.00 0.00 C ATOM 294 OG SER A 23 9.472 9.457 3.211 1.00 0.00 O ATOM 0 H SER A 23 8.196 7.247 3.070 1.00 0.00 H new ATOM 0 HA SER A 23 8.747 8.707 0.708 1.00 0.00 H new ATOM 0 HB2 SER A 23 10.646 7.794 2.911 1.00 0.00 H new ATOM 0 HB3 SER A 23 10.919 9.112 1.789 1.00 0.00 H new ATOM 0 HG SER A 23 10.116 9.852 3.835 1.00 0.00 H new ATOM 300 N GLN A 24 9.663 5.646 0.695 1.00 0.00 N ATOM 301 CA GLN A 24 10.306 4.590 -0.079 1.00 0.00 C ATOM 302 C GLN A 24 9.282 3.569 -0.562 1.00 0.00 C ATOM 303 O GLN A 24 8.430 3.117 0.205 1.00 0.00 O ATOM 304 CB GLN A 24 11.380 3.896 0.760 1.00 0.00 C ATOM 305 CG GLN A 24 12.759 4.520 0.618 1.00 0.00 C ATOM 306 CD GLN A 24 13.594 4.381 1.876 1.00 0.00 C ATOM 307 OE1 GLN A 24 14.691 3.823 1.849 1.00 0.00 O ATOM 308 NE2 GLN A 24 13.078 4.890 2.989 1.00 0.00 N ATOM 0 H GLN A 24 9.022 5.311 1.414 1.00 0.00 H new ATOM 0 HA GLN A 24 10.775 5.047 -0.951 1.00 0.00 H new ATOM 0 HB2 GLN A 24 11.084 3.923 1.809 1.00 0.00 H new ATOM 0 HB3 GLN A 24 11.434 2.846 0.471 1.00 0.00 H new ATOM 0 HG2 GLN A 24 13.282 4.050 -0.215 1.00 0.00 H new ATOM 0 HG3 GLN A 24 12.652 5.577 0.372 1.00 0.00 H new ATOM 0 HE21 GLN A 24 12.165 5.344 2.967 1.00 0.00 H new ATOM 0 HE22 GLN A 24 13.595 4.827 3.866 1.00 0.00 H new ATOM 317 N THR A 25 9.369 3.207 -1.838 1.00 0.00 N ATOM 318 CA THR A 25 8.450 2.240 -2.424 1.00 0.00 C ATOM 319 C THR A 25 8.467 0.927 -1.650 1.00 0.00 C ATOM 320 O THR A 25 7.433 0.281 -1.481 1.00 0.00 O ATOM 321 CB THR A 25 8.795 1.959 -3.898 1.00 0.00 C ATOM 322 OG1 THR A 25 9.042 3.189 -4.587 1.00 0.00 O ATOM 323 CG2 THR A 25 7.664 1.206 -4.584 1.00 0.00 C ATOM 0 H THR A 25 10.068 3.570 -2.486 1.00 0.00 H new ATOM 0 HA THR A 25 7.453 2.678 -2.369 1.00 0.00 H new ATOM 0 HB THR A 25 9.692 1.341 -3.927 1.00 0.00 H new ATOM 0 HG1 THR A 25 8.225 3.476 -5.046 1.00 0.00 H new ATOM 0 HG21 THR A 25 7.930 1.019 -5.624 1.00 0.00 H new ATOM 0 HG22 THR A 25 7.498 0.256 -4.075 1.00 0.00 H new ATOM 0 HG23 THR A 25 6.753 1.803 -4.544 1.00 0.00 H new ATOM 331 N SER A 26 9.648 0.537 -1.181 1.00 0.00 N ATOM 332 CA SER A 26 9.800 -0.702 -0.427 1.00 0.00 C ATOM 333 C SER A 26 9.005 -0.647 0.874 1.00 0.00 C ATOM 334 O SER A 26 8.389 -1.633 1.281 1.00 0.00 O ATOM 335 CB SER A 26 11.277 -0.961 -0.124 1.00 0.00 C ATOM 336 OG SER A 26 11.449 -2.190 0.561 1.00 0.00 O ATOM 0 H SER A 26 10.514 1.061 -1.310 1.00 0.00 H new ATOM 0 HA SER A 26 9.412 -1.519 -1.036 1.00 0.00 H new ATOM 0 HB2 SER A 26 11.845 -0.977 -1.054 1.00 0.00 H new ATOM 0 HB3 SER A 26 11.676 -0.146 0.479 1.00 0.00 H new ATOM 0 HG SER A 26 12.401 -2.333 0.742 1.00 0.00 H new ATOM 342 N LYS A 27 9.022 0.512 1.522 1.00 0.00 N ATOM 343 CA LYS A 27 8.302 0.699 2.776 1.00 0.00 C ATOM 344 C LYS A 27 6.804 0.490 2.580 1.00 0.00 C ATOM 345 O LYS A 27 6.144 -0.153 3.399 1.00 0.00 O ATOM 346 CB LYS A 27 8.564 2.099 3.335 1.00 0.00 C ATOM 347 CG LYS A 27 9.761 2.169 4.266 1.00 0.00 C ATOM 348 CD LYS A 27 11.015 1.621 3.605 1.00 0.00 C ATOM 349 CE LYS A 27 12.001 1.090 4.634 1.00 0.00 C ATOM 350 NZ LYS A 27 12.954 0.115 4.037 1.00 0.00 N ATOM 0 H LYS A 27 9.527 1.337 1.199 1.00 0.00 H new ATOM 0 HA LYS A 27 8.664 -0.043 3.488 1.00 0.00 H new ATOM 0 HB2 LYS A 27 8.719 2.789 2.505 1.00 0.00 H new ATOM 0 HB3 LYS A 27 7.678 2.439 3.871 1.00 0.00 H new ATOM 0 HG2 LYS A 27 9.929 3.203 4.566 1.00 0.00 H new ATOM 0 HG3 LYS A 27 9.550 1.604 5.174 1.00 0.00 H new ATOM 0 HD2 LYS A 27 10.744 0.823 2.914 1.00 0.00 H new ATOM 0 HD3 LYS A 27 11.490 2.406 3.016 1.00 0.00 H new ATOM 0 HE2 LYS A 27 12.556 1.922 5.068 1.00 0.00 H new ATOM 0 HE3 LYS A 27 11.455 0.613 5.448 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 13.609 -0.224 4.770 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 12.426 -0.691 3.645 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 13.493 0.577 3.277 1.00 0.00 H new ATOM 364 N LEU A 28 6.273 1.034 1.491 1.00 0.00 N ATOM 365 CA LEU A 28 4.852 0.905 1.187 1.00 0.00 C ATOM 366 C LEU A 28 4.446 -0.562 1.094 1.00 0.00 C ATOM 367 O LEU A 28 3.629 -1.041 1.880 1.00 0.00 O ATOM 368 CB LEU A 28 4.525 1.621 -0.125 1.00 0.00 C ATOM 369 CG LEU A 28 3.272 1.139 -0.858 1.00 0.00 C ATOM 370 CD1 LEU A 28 2.021 1.712 -0.210 1.00 0.00 C ATOM 371 CD2 LEU A 28 3.335 1.521 -2.330 1.00 0.00 C ATOM 0 H LEU A 28 6.805 1.568 0.804 1.00 0.00 H new ATOM 0 HA LEU A 28 4.288 1.368 1.997 1.00 0.00 H new ATOM 0 HB2 LEU A 28 4.413 2.685 0.083 1.00 0.00 H new ATOM 0 HB3 LEU A 28 5.378 1.515 -0.796 1.00 0.00 H new ATOM 0 HG LEU A 28 3.228 0.052 -0.787 1.00 0.00 H new ATOM 0 HD11 LEU A 28 1.140 1.358 -0.745 1.00 0.00 H new ATOM 0 HD12 LEU A 28 1.969 1.388 0.830 1.00 0.00 H new ATOM 0 HD13 LEU A 28 2.057 2.801 -0.250 1.00 0.00 H new ATOM 0 HD21 LEU A 28 2.435 1.170 -2.836 1.00 0.00 H new ATOM 0 HD22 LEU A 28 3.404 2.605 -2.422 1.00 0.00 H new ATOM 0 HD23 LEU A 28 4.211 1.062 -2.788 1.00 0.00 H new ATOM 383 N ALA A 29 5.023 -1.271 0.129 1.00 0.00 N ATOM 384 CA ALA A 29 4.724 -2.684 -0.064 1.00 0.00 C ATOM 385 C ALA A 29 4.778 -3.442 1.258 1.00 0.00 C ATOM 386 O ALA A 29 3.805 -4.080 1.659 1.00 0.00 O ATOM 387 CB ALA A 29 5.691 -3.296 -1.066 1.00 0.00 C ATOM 0 H ALA A 29 5.700 -0.889 -0.531 1.00 0.00 H new ATOM 0 HA ALA A 29 3.711 -2.765 -0.458 1.00 0.00 H new ATOM 0 HB1 ALA A 29 5.456 -4.352 -1.200 1.00 0.00 H new ATOM 0 HB2 ALA A 29 5.600 -2.780 -2.022 1.00 0.00 H new ATOM 0 HB3 ALA A 29 6.711 -3.196 -0.695 1.00 0.00 H new ATOM 393 N ARG A 30 5.923 -3.369 1.930 1.00 0.00 N ATOM 394 CA ARG A 30 6.104 -4.050 3.206 1.00 0.00 C ATOM 395 C ARG A 30 4.903 -3.824 4.119 1.00 0.00 C ATOM 396 O ARG A 30 4.637 -4.619 5.021 1.00 0.00 O ATOM 397 CB ARG A 30 7.380 -3.559 3.893 1.00 0.00 C ATOM 398 CG ARG A 30 7.645 -4.226 5.233 1.00 0.00 C ATOM 399 CD ARG A 30 8.900 -3.675 5.891 1.00 0.00 C ATOM 400 NE ARG A 30 8.652 -2.402 6.563 1.00 0.00 N ATOM 401 CZ ARG A 30 9.405 -1.935 7.552 1.00 0.00 C ATOM 402 NH1 ARG A 30 10.448 -2.631 7.982 1.00 0.00 N ATOM 403 NH2 ARG A 30 9.115 -0.768 8.113 1.00 0.00 N ATOM 0 H ARG A 30 6.738 -2.845 1.612 1.00 0.00 H new ATOM 0 HA ARG A 30 6.192 -5.118 3.010 1.00 0.00 H new ATOM 0 HB2 ARG A 30 8.229 -3.737 3.234 1.00 0.00 H new ATOM 0 HB3 ARG A 30 7.312 -2.481 4.040 1.00 0.00 H new ATOM 0 HG2 ARG A 30 6.790 -4.073 5.892 1.00 0.00 H new ATOM 0 HG3 ARG A 30 7.750 -5.302 5.091 1.00 0.00 H new ATOM 0 HD2 ARG A 30 9.278 -4.399 6.613 1.00 0.00 H new ATOM 0 HD3 ARG A 30 9.676 -3.542 5.137 1.00 0.00 H new ATOM 0 HE ARG A 30 7.857 -1.841 6.256 1.00 0.00 H new ATOM 0 HH11 ARG A 30 10.674 -3.528 7.553 1.00 0.00 H new ATOM 0 HH12 ARG A 30 11.024 -2.269 8.742 1.00 0.00 H new ATOM 0 HH21 ARG A 30 8.313 -0.229 7.785 1.00 0.00 H new ATOM 0 HH22 ARG A 30 9.694 -0.410 8.873 1.00 0.00 H new ATOM 417 N HIS A 31 4.180 -2.735 3.878 1.00 0.00 N ATOM 418 CA HIS A 31 3.006 -2.404 4.678 1.00 0.00 C ATOM 419 C HIS A 31 1.739 -2.967 4.043 1.00 0.00 C ATOM 420 O HIS A 31 0.922 -3.594 4.716 1.00 0.00 O ATOM 421 CB HIS A 31 2.881 -0.888 4.837 1.00 0.00 C ATOM 422 CG HIS A 31 1.470 -0.418 5.007 1.00 0.00 C ATOM 423 ND1 HIS A 31 0.914 -0.135 6.237 1.00 0.00 N ATOM 424 CD2 HIS A 31 0.500 -0.180 4.094 1.00 0.00 C ATOM 425 CE1 HIS A 31 -0.337 0.255 6.073 1.00 0.00 C ATOM 426 NE2 HIS A 31 -0.614 0.237 4.782 1.00 0.00 N ATOM 0 H HIS A 31 4.386 -2.067 3.135 1.00 0.00 H new ATOM 0 HA HIS A 31 3.129 -2.856 5.662 1.00 0.00 H new ATOM 0 HB2 HIS A 31 3.467 -0.572 5.700 1.00 0.00 H new ATOM 0 HB3 HIS A 31 3.314 -0.402 3.963 1.00 0.00 H new ATOM 0 HD1 HIS A 31 1.394 -0.215 7.133 1.00 0.00 H new ATOM 0 HD2 HIS A 31 0.585 -0.296 3.024 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -1.018 0.540 6.861 1.00 0.00 H new ATOM 434 N GLN A 32 1.582 -2.738 2.743 1.00 0.00 N ATOM 435 CA GLN A 32 0.413 -3.221 2.018 1.00 0.00 C ATOM 436 C GLN A 32 0.171 -4.700 2.299 1.00 0.00 C ATOM 437 O GLN A 32 -0.925 -5.214 2.075 1.00 0.00 O ATOM 438 CB GLN A 32 0.591 -2.999 0.515 1.00 0.00 C ATOM 439 CG GLN A 32 0.619 -1.532 0.116 1.00 0.00 C ATOM 440 CD GLN A 32 0.765 -1.337 -1.380 1.00 0.00 C ATOM 441 OE1 GLN A 32 1.628 -2.133 -2.000 1.00 0.00 O flip ATOM 442 NE2 GLN A 32 0.109 -0.479 -1.973 1.00 0.00 N flip ATOM 0 H GLN A 32 2.250 -2.221 2.171 1.00 0.00 H new ATOM 0 HA GLN A 32 -0.454 -2.657 2.362 1.00 0.00 H new ATOM 0 HB2 GLN A 32 1.519 -3.472 0.194 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -0.221 -3.496 -0.016 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -0.299 -1.050 0.454 1.00 0.00 H new ATOM 0 HG3 GLN A 32 1.445 -1.037 0.626 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -0.543 0.111 -1.457 1.00 0.00 H new ATOM 0 HE22 GLN A 32 0.218 -0.359 -2.980 1.00 0.00 H new ATOM 451 N ARG A 33 1.202 -5.380 2.792 1.00 0.00 N ATOM 452 CA ARG A 33 1.101 -6.801 3.102 1.00 0.00 C ATOM 453 C ARG A 33 0.001 -7.057 4.128 1.00 0.00 C ATOM 454 O ARG A 33 -0.507 -8.173 4.244 1.00 0.00 O ATOM 455 CB ARG A 33 2.438 -7.325 3.631 1.00 0.00 C ATOM 456 CG ARG A 33 3.645 -6.766 2.895 1.00 0.00 C ATOM 457 CD ARG A 33 3.493 -6.907 1.388 1.00 0.00 C ATOM 458 NE ARG A 33 3.809 -8.257 0.930 1.00 0.00 N ATOM 459 CZ ARG A 33 5.048 -8.698 0.741 1.00 0.00 C ATOM 460 NH1 ARG A 33 6.081 -7.900 0.970 1.00 0.00 N ATOM 461 NH2 ARG A 33 5.254 -9.940 0.322 1.00 0.00 N ATOM 0 H ARG A 33 2.116 -4.970 2.985 1.00 0.00 H new ATOM 0 HA ARG A 33 0.848 -7.331 2.184 1.00 0.00 H new ATOM 0 HB2 ARG A 33 2.522 -7.078 4.689 1.00 0.00 H new ATOM 0 HB3 ARG A 33 2.448 -8.412 3.555 1.00 0.00 H new ATOM 0 HG2 ARG A 33 3.774 -5.715 3.152 1.00 0.00 H new ATOM 0 HG3 ARG A 33 4.545 -7.287 3.221 1.00 0.00 H new ATOM 0 HD2 ARG A 33 2.471 -6.657 1.102 1.00 0.00 H new ATOM 0 HD3 ARG A 33 4.148 -6.192 0.889 1.00 0.00 H new ATOM 0 HE ARG A 33 3.036 -8.897 0.745 1.00 0.00 H new ATOM 0 HH11 ARG A 33 5.926 -6.945 1.292 1.00 0.00 H new ATOM 0 HH12 ARG A 33 7.031 -8.241 0.824 1.00 0.00 H new ATOM 0 HH21 ARG A 33 4.461 -10.557 0.145 1.00 0.00 H new ATOM 0 HH22 ARG A 33 6.205 -10.278 0.177 1.00 0.00 H new ATOM 475 N ILE A 34 -0.361 -6.016 4.871 1.00 0.00 N ATOM 476 CA ILE A 34 -1.401 -6.128 5.886 1.00 0.00 C ATOM 477 C ILE A 34 -2.780 -5.856 5.294 1.00 0.00 C ATOM 478 O ILE A 34 -3.785 -5.858 6.006 1.00 0.00 O ATOM 479 CB ILE A 34 -1.155 -5.154 7.054 1.00 0.00 C ATOM 480 CG1 ILE A 34 -1.909 -3.843 6.820 1.00 0.00 C ATOM 481 CG2 ILE A 34 0.334 -4.893 7.221 1.00 0.00 C ATOM 482 CD1 ILE A 34 -1.650 -3.232 5.460 1.00 0.00 C ATOM 0 H ILE A 34 0.050 -5.086 4.789 1.00 0.00 H new ATOM 0 HA ILE A 34 -1.365 -7.150 6.262 1.00 0.00 H new ATOM 0 HB ILE A 34 -1.529 -5.608 7.972 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -2.978 -4.023 6.931 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -1.625 -3.127 7.591 1.00 0.00 H new ATOM 0 HG21 ILE A 34 0.492 -4.203 8.050 1.00 0.00 H new ATOM 0 HG22 ILE A 34 0.847 -5.832 7.428 1.00 0.00 H new ATOM 0 HG23 ILE A 34 0.732 -4.456 6.305 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -2.216 -2.306 5.363 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -0.586 -3.020 5.353 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -1.961 -3.930 4.682 1.00 0.00 H new ATOM 494 N HIS A 35 -2.820 -5.625 3.986 1.00 0.00 N ATOM 495 CA HIS A 35 -4.077 -5.354 3.296 1.00 0.00 C ATOM 496 C HIS A 35 -4.563 -6.591 2.548 1.00 0.00 C ATOM 497 O HIS A 35 -5.767 -6.814 2.410 1.00 0.00 O ATOM 498 CB HIS A 35 -3.907 -4.188 2.321 1.00 0.00 C ATOM 499 CG HIS A 35 -4.048 -2.844 2.966 1.00 0.00 C ATOM 500 ND1 HIS A 35 -5.154 -2.474 3.701 1.00 0.00 N ATOM 501 CD2 HIS A 35 -3.213 -1.778 2.983 1.00 0.00 C ATOM 502 CE1 HIS A 35 -4.994 -1.239 4.142 1.00 0.00 C ATOM 503 NE2 HIS A 35 -3.824 -0.794 3.720 1.00 0.00 N ATOM 0 H HIS A 35 -1.998 -5.620 3.383 1.00 0.00 H new ATOM 0 HA HIS A 35 -4.823 -5.086 4.044 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -2.925 -4.256 1.853 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -4.646 -4.280 1.525 1.00 0.00 H new ATOM 0 HD1 HIS A 35 -5.969 -3.062 3.877 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -2.246 -1.714 2.506 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -5.700 -0.687 4.745 1.00 0.00 H new ATOM 511 N THR A 36 -3.620 -7.394 2.064 1.00 0.00 N ATOM 512 CA THR A 36 -3.953 -8.607 1.329 1.00 0.00 C ATOM 513 C THR A 36 -4.754 -9.573 2.194 1.00 0.00 C ATOM 514 O THR A 36 -5.297 -10.560 1.700 1.00 0.00 O ATOM 515 CB THR A 36 -2.686 -9.321 0.821 1.00 0.00 C ATOM 516 OG1 THR A 36 -3.005 -10.657 0.415 1.00 0.00 O ATOM 517 CG2 THR A 36 -1.615 -9.357 1.901 1.00 0.00 C ATOM 0 H THR A 36 -2.619 -7.225 2.168 1.00 0.00 H new ATOM 0 HA THR A 36 -4.558 -8.302 0.475 1.00 0.00 H new ATOM 0 HB THR A 36 -2.301 -8.764 -0.033 1.00 0.00 H new ATOM 0 HG1 THR A 36 -3.975 -10.791 0.463 1.00 0.00 H new ATOM 0 HG21 THR A 36 -0.730 -9.866 1.519 1.00 0.00 H new ATOM 0 HG22 THR A 36 -1.353 -8.339 2.187 1.00 0.00 H new ATOM 0 HG23 THR A 36 -1.994 -9.892 2.772 1.00 0.00 H new ATOM 525 N GLY A 37 -4.824 -9.282 3.489 1.00 0.00 N ATOM 526 CA GLY A 37 -5.562 -10.134 4.403 1.00 0.00 C ATOM 527 C GLY A 37 -5.270 -11.606 4.187 1.00 0.00 C ATOM 528 O GLY A 37 -5.906 -12.256 3.359 1.00 0.00 O ATOM 0 H GLY A 37 -4.382 -8.471 3.922 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -5.312 -9.864 5.429 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -6.630 -9.956 4.278 1.00 0.00 H new ATOM 532 N GLU A 38 -4.303 -12.131 4.933 1.00 0.00 N ATOM 533 CA GLU A 38 -3.926 -13.535 4.817 1.00 0.00 C ATOM 534 C GLU A 38 -4.437 -14.336 6.010 1.00 0.00 C ATOM 535 O GLU A 38 -4.993 -15.423 5.851 1.00 0.00 O ATOM 536 CB GLU A 38 -2.406 -13.671 4.710 1.00 0.00 C ATOM 537 CG GLU A 38 -1.836 -13.132 3.409 1.00 0.00 C ATOM 538 CD GLU A 38 -0.568 -13.849 2.986 1.00 0.00 C ATOM 539 OE1 GLU A 38 0.518 -13.469 3.469 1.00 0.00 O ATOM 540 OE2 GLU A 38 -0.664 -14.791 2.171 1.00 0.00 O ATOM 0 H GLU A 38 -3.767 -11.606 5.624 1.00 0.00 H new ATOM 0 HA GLU A 38 -4.383 -13.934 3.912 1.00 0.00 H new ATOM 0 HB2 GLU A 38 -1.943 -13.145 5.545 1.00 0.00 H new ATOM 0 HB3 GLU A 38 -2.136 -14.723 4.807 1.00 0.00 H new ATOM 0 HG2 GLU A 38 -2.583 -13.229 2.622 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -1.627 -12.068 3.521 1.00 0.00 H new ATOM 547 N LYS A 39 -4.244 -13.792 7.207 1.00 0.00 N ATOM 548 CA LYS A 39 -4.685 -14.454 8.429 1.00 0.00 C ATOM 549 C LYS A 39 -4.863 -13.445 9.560 1.00 0.00 C ATOM 550 O LYS A 39 -4.445 -12.291 9.466 1.00 0.00 O ATOM 551 CB LYS A 39 -3.677 -15.528 8.844 1.00 0.00 C ATOM 552 CG LYS A 39 -2.322 -15.382 8.174 1.00 0.00 C ATOM 553 CD LYS A 39 -1.533 -16.680 8.221 1.00 0.00 C ATOM 554 CE LYS A 39 -0.376 -16.665 7.234 1.00 0.00 C ATOM 555 NZ LYS A 39 -0.036 -18.035 6.759 1.00 0.00 N ATOM 0 H LYS A 39 -3.785 -12.894 7.357 1.00 0.00 H new ATOM 0 HA LYS A 39 -5.648 -14.925 8.230 1.00 0.00 H new ATOM 0 HB2 LYS A 39 -3.544 -15.491 9.925 1.00 0.00 H new ATOM 0 HB3 LYS A 39 -4.086 -16.510 8.606 1.00 0.00 H new ATOM 0 HG2 LYS A 39 -2.459 -15.076 7.137 1.00 0.00 H new ATOM 0 HG3 LYS A 39 -1.755 -14.592 8.667 1.00 0.00 H new ATOM 0 HD2 LYS A 39 -1.150 -16.838 9.229 1.00 0.00 H new ATOM 0 HD3 LYS A 39 -2.194 -17.517 7.996 1.00 0.00 H new ATOM 0 HE2 LYS A 39 -0.634 -16.038 6.381 1.00 0.00 H new ATOM 0 HE3 LYS A 39 0.498 -16.216 7.706 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 0.757 -17.983 6.088 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 0.235 -18.626 7.570 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 -0.862 -18.454 6.286 1.00 0.00 H new ATOM 569 N PRO A 40 -5.498 -13.889 10.655 1.00 0.00 N ATOM 570 CA PRO A 40 -5.744 -13.041 11.825 1.00 0.00 C ATOM 571 C PRO A 40 -4.462 -12.712 12.582 1.00 0.00 C ATOM 572 O PRO A 40 -4.404 -11.733 13.327 1.00 0.00 O ATOM 573 CB PRO A 40 -6.673 -13.895 12.693 1.00 0.00 C ATOM 574 CG PRO A 40 -6.375 -15.300 12.296 1.00 0.00 C ATOM 575 CD PRO A 40 -6.024 -15.253 10.835 1.00 0.00 C ATOM 0 HA PRO A 40 -6.166 -12.075 11.547 1.00 0.00 H new ATOM 0 HB2 PRO A 40 -6.482 -13.734 13.754 1.00 0.00 H new ATOM 0 HB3 PRO A 40 -7.720 -13.647 12.516 1.00 0.00 H new ATOM 0 HG2 PRO A 40 -5.550 -15.704 12.883 1.00 0.00 H new ATOM 0 HG3 PRO A 40 -7.236 -15.945 12.470 1.00 0.00 H new ATOM 0 HD2 PRO A 40 -5.282 -16.008 10.575 1.00 0.00 H new ATOM 0 HD3 PRO A 40 -6.896 -15.434 10.206 1.00 0.00 H new ATOM 583 N SER A 41 -3.436 -13.535 12.387 1.00 0.00 N ATOM 584 CA SER A 41 -2.156 -13.332 13.054 1.00 0.00 C ATOM 585 C SER A 41 -1.514 -12.020 12.611 1.00 0.00 C ATOM 586 O SER A 41 -1.036 -11.899 11.484 1.00 0.00 O ATOM 587 CB SER A 41 -1.212 -14.499 12.758 1.00 0.00 C ATOM 588 OG SER A 41 -0.231 -14.631 13.772 1.00 0.00 O ATOM 0 H SER A 41 -3.467 -14.348 11.772 1.00 0.00 H new ATOM 0 HA SER A 41 -2.338 -13.284 14.128 1.00 0.00 H new ATOM 0 HB2 SER A 41 -1.785 -15.423 12.679 1.00 0.00 H new ATOM 0 HB3 SER A 41 -0.726 -14.342 11.795 1.00 0.00 H new ATOM 0 HG SER A 41 0.359 -15.385 13.561 1.00 0.00 H new ATOM 594 N GLY A 42 -1.508 -11.039 13.509 1.00 0.00 N ATOM 595 CA GLY A 42 -0.924 -9.749 13.193 1.00 0.00 C ATOM 596 C GLY A 42 -1.127 -8.734 14.300 1.00 0.00 C ATOM 597 O GLY A 42 -1.469 -9.078 15.432 1.00 0.00 O ATOM 0 H GLY A 42 -1.897 -11.115 14.449 1.00 0.00 H new ATOM 0 HA2 GLY A 42 0.143 -9.872 13.008 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -1.365 -9.370 12.271 1.00 0.00 H new ATOM 601 N PRO A 43 -0.913 -7.450 13.978 1.00 0.00 N ATOM 602 CA PRO A 43 -1.068 -6.355 14.941 1.00 0.00 C ATOM 603 C PRO A 43 -2.526 -6.118 15.320 1.00 0.00 C ATOM 604 O PRO A 43 -3.346 -5.761 14.475 1.00 0.00 O ATOM 605 CB PRO A 43 -0.506 -5.143 14.194 1.00 0.00 C ATOM 606 CG PRO A 43 -0.673 -5.476 12.751 1.00 0.00 C ATOM 607 CD PRO A 43 -0.503 -6.967 12.649 1.00 0.00 C ATOM 0 HA PRO A 43 -0.560 -6.566 15.882 1.00 0.00 H new ATOM 0 HB2 PRO A 43 -1.045 -4.232 14.455 1.00 0.00 H new ATOM 0 HB3 PRO A 43 0.542 -4.976 14.443 1.00 0.00 H new ATOM 0 HG2 PRO A 43 -1.655 -5.169 12.391 1.00 0.00 H new ATOM 0 HG3 PRO A 43 0.067 -4.956 12.142 1.00 0.00 H new ATOM 0 HD2 PRO A 43 -1.124 -7.389 11.859 1.00 0.00 H new ATOM 0 HD3 PRO A 43 0.528 -7.239 12.423 1.00 0.00 H new ATOM 615 N SER A 44 -2.841 -6.319 16.596 1.00 0.00 N ATOM 616 CA SER A 44 -4.201 -6.131 17.085 1.00 0.00 C ATOM 617 C SER A 44 -5.201 -6.889 16.218 1.00 0.00 C ATOM 618 O SER A 44 -6.300 -6.404 15.950 1.00 0.00 O ATOM 619 CB SER A 44 -4.555 -4.643 17.110 1.00 0.00 C ATOM 620 OG SER A 44 -3.823 -3.961 18.113 1.00 0.00 O ATOM 0 H SER A 44 -2.173 -6.612 17.309 1.00 0.00 H new ATOM 0 HA SER A 44 -4.254 -6.527 18.099 1.00 0.00 H new ATOM 0 HB2 SER A 44 -4.344 -4.200 16.137 1.00 0.00 H new ATOM 0 HB3 SER A 44 -5.623 -4.523 17.290 1.00 0.00 H new ATOM 0 HG SER A 44 -4.066 -3.012 18.107 1.00 0.00 H new ATOM 626 N SER A 45 -4.811 -8.082 15.782 1.00 0.00 N ATOM 627 CA SER A 45 -5.671 -8.907 14.941 1.00 0.00 C ATOM 628 C SER A 45 -6.375 -8.059 13.886 1.00 0.00 C ATOM 629 O SER A 45 -7.559 -8.247 13.611 1.00 0.00 O ATOM 630 CB SER A 45 -6.705 -9.640 15.796 1.00 0.00 C ATOM 631 OG SER A 45 -7.216 -10.775 15.119 1.00 0.00 O ATOM 0 H SER A 45 -3.905 -8.499 15.997 1.00 0.00 H new ATOM 0 HA SER A 45 -5.045 -9.641 14.433 1.00 0.00 H new ATOM 0 HB2 SER A 45 -6.250 -9.949 16.737 1.00 0.00 H new ATOM 0 HB3 SER A 45 -7.522 -8.963 16.044 1.00 0.00 H new ATOM 0 HG SER A 45 -7.625 -10.495 14.274 1.00 0.00 H new ATOM 637 N GLY A 46 -5.636 -7.122 13.298 1.00 0.00 N ATOM 638 CA GLY A 46 -6.205 -6.258 12.281 1.00 0.00 C ATOM 639 C GLY A 46 -6.846 -7.038 11.150 1.00 0.00 C ATOM 640 O GLY A 46 -6.736 -6.621 9.998 1.00 0.00 O ATOM 0 H GLY A 46 -4.653 -6.947 13.508 1.00 0.00 H new ATOM 0 HA2 GLY A 46 -6.951 -5.607 12.737 1.00 0.00 H new ATOM 0 HA3 GLY A 46 -5.424 -5.614 11.877 1.00 0.00 H new TER 644 GLY A 46 HETATM 645 ZN ZN A 201 -2.449 0.527 3.803 1.00 0.00 ZN