USER MOD reduce.3.24.130724 H: found=0, std=0, add=318, 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 SER OG : rot 180:sc= 0 USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 ASN : amide:sc= -0.0386 K(o=-0.039,f=-1.6!) USER MOD Single : A 20 LYS NZ :NH3+ 179:sc= 0 (180deg=-0.00343) USER MOD Single : A 21 ASN : amide:sc= -0.277 K(o=-0.28,f=-1.2) USER MOD Single : A 25 HIS :FLIP no HD1:sc= -0.143 F(o=-0.67,f=-0.14) USER MOD Single : A 26 SER OG : rot 180:sc= -0.242 USER MOD Single : A 27 HIS : no HD1:sc= -0.259 K(o=-0.26,f=-0.97) USER MOD Single : A 33 LYS NZ :NH3+ -153:sc= 0.847 (180deg=0.156) USER MOD Single : A 39 LYS NZ :NH3+ 150:sc= -0.0678 (180deg=-0.967) USER MOD Single : A 40 SER OG : rot -54:sc= 0.238 USER MOD Single : A 41 SER OG : rot 12:sc= 0.828 USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 45 SER OG : rot 69:sc= 0.446 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -11.677 3.830 20.753 1.00 0.00 N ATOM 2 CA GLY A 1 -11.237 4.911 21.616 1.00 0.00 C ATOM 3 C GLY A 1 -10.580 6.038 20.844 1.00 0.00 C ATOM 4 O GLY A 1 -9.405 6.340 21.054 1.00 0.00 O ATOM 0 H1 GLY A 1 -12.119 3.085 21.328 1.00 0.00 H new ATOM 0 H2 GLY A 1 -12.368 4.193 20.066 1.00 0.00 H new ATOM 0 H3 GLY A 1 -10.859 3.436 20.245 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -12.092 5.302 22.167 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -10.534 4.521 22.352 1.00 0.00 H new ATOM 8 N SER A 2 -11.338 6.660 19.947 1.00 0.00 N ATOM 9 CA SER A 2 -10.821 7.757 19.137 1.00 0.00 C ATOM 10 C SER A 2 -11.288 9.103 19.683 1.00 0.00 C ATOM 11 O SER A 2 -12.481 9.407 19.679 1.00 0.00 O ATOM 12 CB SER A 2 -11.269 7.600 17.683 1.00 0.00 C ATOM 13 OG SER A 2 -10.768 6.399 17.122 1.00 0.00 O ATOM 0 H SER A 2 -12.313 6.423 19.763 1.00 0.00 H new ATOM 0 HA SER A 2 -9.732 7.726 19.180 1.00 0.00 H new ATOM 0 HB2 SER A 2 -12.358 7.602 17.632 1.00 0.00 H new ATOM 0 HB3 SER A 2 -10.921 8.451 17.098 1.00 0.00 H new ATOM 0 HG SER A 2 -11.070 6.321 16.193 1.00 0.00 H new ATOM 19 N SER A 3 -10.339 9.905 20.153 1.00 0.00 N ATOM 20 CA SER A 3 -10.652 11.218 20.706 1.00 0.00 C ATOM 21 C SER A 3 -9.508 12.197 20.462 1.00 0.00 C ATOM 22 O SER A 3 -8.360 11.796 20.280 1.00 0.00 O ATOM 23 CB SER A 3 -10.933 11.109 22.206 1.00 0.00 C ATOM 24 OG SER A 3 -9.799 10.620 22.903 1.00 0.00 O ATOM 0 H SER A 3 -9.347 9.669 20.162 1.00 0.00 H new ATOM 0 HA SER A 3 -11.543 11.594 20.203 1.00 0.00 H new ATOM 0 HB2 SER A 3 -11.212 12.087 22.599 1.00 0.00 H new ATOM 0 HB3 SER A 3 -11.781 10.445 22.373 1.00 0.00 H new ATOM 0 HG SER A 3 -10.003 10.561 23.860 1.00 0.00 H new ATOM 30 N GLY A 4 -9.832 13.487 20.458 1.00 0.00 N ATOM 31 CA GLY A 4 -8.822 14.505 20.234 1.00 0.00 C ATOM 32 C GLY A 4 -8.989 15.203 18.899 1.00 0.00 C ATOM 33 O GLY A 4 -9.557 14.641 17.964 1.00 0.00 O ATOM 0 H GLY A 4 -10.776 13.845 20.606 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -8.870 15.243 21.035 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -7.833 14.048 20.281 1.00 0.00 H new ATOM 37 N SER A 5 -8.493 16.433 18.811 1.00 0.00 N ATOM 38 CA SER A 5 -8.594 17.211 17.582 1.00 0.00 C ATOM 39 C SER A 5 -7.215 17.445 16.971 1.00 0.00 C ATOM 40 O SER A 5 -6.543 18.427 17.286 1.00 0.00 O ATOM 41 CB SER A 5 -9.276 18.553 17.857 1.00 0.00 C ATOM 42 OG SER A 5 -9.279 19.371 16.700 1.00 0.00 O ATOM 0 H SER A 5 -8.017 16.912 19.576 1.00 0.00 H new ATOM 0 HA SER A 5 -9.196 16.644 16.872 1.00 0.00 H new ATOM 0 HB2 SER A 5 -10.300 18.383 18.188 1.00 0.00 H new ATOM 0 HB3 SER A 5 -8.760 19.067 18.668 1.00 0.00 H new ATOM 0 HG SER A 5 -9.722 20.222 16.902 1.00 0.00 H new ATOM 48 N SER A 6 -6.801 16.534 16.096 1.00 0.00 N ATOM 49 CA SER A 6 -5.501 16.637 15.443 1.00 0.00 C ATOM 50 C SER A 6 -5.433 17.879 14.560 1.00 0.00 C ATOM 51 O SER A 6 -6.457 18.389 14.107 1.00 0.00 O ATOM 52 CB SER A 6 -5.226 15.386 14.606 1.00 0.00 C ATOM 53 OG SER A 6 -3.857 15.301 14.251 1.00 0.00 O ATOM 0 H SER A 6 -7.347 15.717 15.823 1.00 0.00 H new ATOM 0 HA SER A 6 -4.739 16.722 16.218 1.00 0.00 H new ATOM 0 HB2 SER A 6 -5.515 14.498 15.168 1.00 0.00 H new ATOM 0 HB3 SER A 6 -5.838 15.406 13.704 1.00 0.00 H new ATOM 0 HG SER A 6 -3.707 14.492 13.718 1.00 0.00 H new ATOM 59 N GLY A 7 -4.218 18.361 14.319 1.00 0.00 N ATOM 60 CA GLY A 7 -4.038 19.540 13.491 1.00 0.00 C ATOM 61 C GLY A 7 -3.526 19.202 12.105 1.00 0.00 C ATOM 62 O GLY A 7 -4.021 19.727 11.108 1.00 0.00 O ATOM 0 H GLY A 7 -3.355 17.957 14.682 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -4.987 20.069 13.405 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -3.338 20.219 13.978 1.00 0.00 H new ATOM 66 N SER A 8 -2.530 18.324 12.042 1.00 0.00 N ATOM 67 CA SER A 8 -1.946 17.920 10.768 1.00 0.00 C ATOM 68 C SER A 8 -2.804 16.858 10.089 1.00 0.00 C ATOM 69 O SER A 8 -2.571 15.660 10.248 1.00 0.00 O ATOM 70 CB SER A 8 -0.527 17.388 10.979 1.00 0.00 C ATOM 71 OG SER A 8 0.337 18.410 11.446 1.00 0.00 O ATOM 0 H SER A 8 -2.111 17.879 12.858 1.00 0.00 H new ATOM 0 HA SER A 8 -1.905 18.796 10.121 1.00 0.00 H new ATOM 0 HB2 SER A 8 -0.546 16.568 11.696 1.00 0.00 H new ATOM 0 HB3 SER A 8 -0.144 16.984 10.042 1.00 0.00 H new ATOM 0 HG SER A 8 1.237 18.044 11.575 1.00 0.00 H new ATOM 77 N GLY A 9 -3.801 17.306 9.331 1.00 0.00 N ATOM 78 CA GLY A 9 -4.680 16.382 8.639 1.00 0.00 C ATOM 79 C GLY A 9 -4.184 16.042 7.247 1.00 0.00 C ATOM 80 O GLY A 9 -4.929 16.151 6.274 1.00 0.00 O ATOM 0 H GLY A 9 -4.015 18.292 9.184 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -4.771 15.466 9.223 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -5.677 16.817 8.570 1.00 0.00 H new ATOM 84 N GLU A 10 -2.924 15.630 7.154 1.00 0.00 N ATOM 85 CA GLU A 10 -2.330 15.276 5.870 1.00 0.00 C ATOM 86 C GLU A 10 -1.028 14.505 6.067 1.00 0.00 C ATOM 87 O GLU A 10 -0.141 14.941 6.801 1.00 0.00 O ATOM 88 CB GLU A 10 -2.070 16.534 5.039 1.00 0.00 C ATOM 89 CG GLU A 10 -2.120 16.295 3.539 1.00 0.00 C ATOM 90 CD GLU A 10 -3.511 16.481 2.965 1.00 0.00 C ATOM 91 OE1 GLU A 10 -3.862 17.629 2.620 1.00 0.00 O ATOM 92 OE2 GLU A 10 -4.249 15.479 2.861 1.00 0.00 O ATOM 0 H GLU A 10 -2.295 15.533 7.951 1.00 0.00 H new ATOM 0 HA GLU A 10 -3.034 14.636 5.337 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -2.808 17.292 5.302 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -1.092 16.937 5.302 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -1.432 16.979 3.043 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -1.775 15.284 3.324 1.00 0.00 H new ATOM 99 N ARG A 11 -0.921 13.357 5.406 1.00 0.00 N ATOM 100 CA ARG A 11 0.271 12.524 5.509 1.00 0.00 C ATOM 101 C ARG A 11 0.471 11.702 4.240 1.00 0.00 C ATOM 102 O ARG A 11 -0.481 11.226 3.622 1.00 0.00 O ATOM 103 CB ARG A 11 0.166 11.594 6.720 1.00 0.00 C ATOM 104 CG ARG A 11 -1.237 11.059 6.957 1.00 0.00 C ATOM 105 CD ARG A 11 -1.462 9.743 6.229 1.00 0.00 C ATOM 106 NE ARG A 11 -2.870 9.355 6.221 1.00 0.00 N ATOM 107 CZ ARG A 11 -3.798 9.976 5.501 1.00 0.00 C ATOM 108 NH1 ARG A 11 -3.469 11.007 4.736 1.00 0.00 N ATOM 109 NH2 ARG A 11 -5.059 9.564 5.546 1.00 0.00 N ATOM 0 H ARG A 11 -1.645 12.983 4.793 1.00 0.00 H new ATOM 0 HA ARG A 11 1.132 13.180 5.636 1.00 0.00 H new ATOM 0 HB2 ARG A 11 0.848 10.754 6.583 1.00 0.00 H new ATOM 0 HB3 ARG A 11 0.496 12.131 7.609 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -1.398 10.917 8.026 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -1.969 11.793 6.619 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -1.104 9.831 5.203 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -0.873 8.960 6.706 1.00 0.00 H new ATOM 0 HE ARG A 11 -3.156 8.565 6.799 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -2.501 11.326 4.699 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -4.184 11.481 4.184 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -5.316 8.771 6.133 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -5.771 10.041 4.993 1.00 0.00 H new ATOM 123 N PRO A 12 1.740 11.532 3.839 1.00 0.00 N ATOM 124 CA PRO A 12 2.095 10.768 2.639 1.00 0.00 C ATOM 125 C PRO A 12 1.845 9.273 2.808 1.00 0.00 C ATOM 126 O PRO A 12 1.403 8.599 1.878 1.00 0.00 O ATOM 127 CB PRO A 12 3.592 11.044 2.474 1.00 0.00 C ATOM 128 CG PRO A 12 4.070 11.375 3.845 1.00 0.00 C ATOM 129 CD PRO A 12 2.925 12.072 4.526 1.00 0.00 C ATOM 0 HA PRO A 12 1.495 11.061 1.777 1.00 0.00 H new ATOM 0 HB2 PRO A 12 4.113 10.175 2.072 1.00 0.00 H new ATOM 0 HB3 PRO A 12 3.769 11.869 1.783 1.00 0.00 H new ATOM 0 HG2 PRO A 12 4.356 10.473 4.387 1.00 0.00 H new ATOM 0 HG3 PRO A 12 4.950 12.017 3.807 1.00 0.00 H new ATOM 0 HD2 PRO A 12 2.902 11.858 5.595 1.00 0.00 H new ATOM 0 HD3 PRO A 12 2.993 13.155 4.419 1.00 0.00 H new ATOM 137 N TYR A 13 2.130 8.762 4.001 1.00 0.00 N ATOM 138 CA TYR A 13 1.938 7.346 4.291 1.00 0.00 C ATOM 139 C TYR A 13 0.494 7.064 4.696 1.00 0.00 C ATOM 140 O TYR A 13 0.227 6.185 5.514 1.00 0.00 O ATOM 141 CB TYR A 13 2.888 6.898 5.403 1.00 0.00 C ATOM 142 CG TYR A 13 4.256 7.537 5.324 1.00 0.00 C ATOM 143 CD1 TYR A 13 4.516 8.747 5.955 1.00 0.00 C ATOM 144 CD2 TYR A 13 5.288 6.930 4.620 1.00 0.00 C ATOM 145 CE1 TYR A 13 5.765 9.335 5.885 1.00 0.00 C ATOM 146 CE2 TYR A 13 6.540 7.509 4.546 1.00 0.00 C ATOM 147 CZ TYR A 13 6.773 8.712 5.180 1.00 0.00 C ATOM 148 OH TYR A 13 8.018 9.293 5.109 1.00 0.00 O ATOM 0 H TYR A 13 2.495 9.307 4.782 1.00 0.00 H new ATOM 0 HA TYR A 13 2.159 6.782 3.385 1.00 0.00 H new ATOM 0 HB2 TYR A 13 2.441 7.134 6.369 1.00 0.00 H new ATOM 0 HB3 TYR A 13 2.999 5.815 5.360 1.00 0.00 H new ATOM 0 HD1 TYR A 13 3.729 9.236 6.510 1.00 0.00 H new ATOM 0 HD2 TYR A 13 5.108 5.989 4.122 1.00 0.00 H new ATOM 0 HE1 TYR A 13 5.950 10.277 6.380 1.00 0.00 H new ATOM 0 HE2 TYR A 13 7.332 7.023 3.995 1.00 0.00 H new ATOM 0 HH TYR A 13 8.614 8.726 4.576 1.00 0.00 H new ATOM 158 N GLY A 14 -0.435 7.818 4.115 1.00 0.00 N ATOM 159 CA GLY A 14 -1.840 7.635 4.426 1.00 0.00 C ATOM 160 C GLY A 14 -2.459 6.484 3.658 1.00 0.00 C ATOM 161 O GLY A 14 -2.913 6.656 2.526 1.00 0.00 O ATOM 0 H GLY A 14 -0.239 8.552 3.435 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -1.952 7.456 5.495 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -2.382 8.553 4.198 1.00 0.00 H new ATOM 165 N CYS A 15 -2.477 5.306 4.272 1.00 0.00 N ATOM 166 CA CYS A 15 -3.043 4.121 3.638 1.00 0.00 C ATOM 167 C CYS A 15 -4.505 4.349 3.267 1.00 0.00 C ATOM 168 O CYS A 15 -5.393 4.251 4.112 1.00 0.00 O ATOM 169 CB CYS A 15 -2.924 2.913 4.570 1.00 0.00 C ATOM 170 SG CYS A 15 -3.595 1.369 3.874 1.00 0.00 S ATOM 0 H CYS A 15 -2.106 5.146 5.209 1.00 0.00 H new ATOM 0 HA CYS A 15 -2.481 3.924 2.725 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -1.874 2.761 4.818 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -3.443 3.134 5.503 1.00 0.00 H new ATOM 175 N ASN A 16 -4.747 4.652 1.996 1.00 0.00 N ATOM 176 CA ASN A 16 -6.101 4.894 1.512 1.00 0.00 C ATOM 177 C ASN A 16 -6.835 3.579 1.270 1.00 0.00 C ATOM 178 O ASN A 16 -7.497 3.405 0.247 1.00 0.00 O ATOM 179 CB ASN A 16 -6.065 5.715 0.221 1.00 0.00 C ATOM 180 CG ASN A 16 -5.974 7.206 0.487 1.00 0.00 C ATOM 181 OD1 ASN A 16 -5.872 7.638 1.635 1.00 0.00 O ATOM 182 ND2 ASN A 16 -6.012 7.999 -0.577 1.00 0.00 N ATOM 0 H ASN A 16 -4.023 4.736 1.282 1.00 0.00 H new ATOM 0 HA ASN A 16 -6.638 5.455 2.277 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -5.212 5.403 -0.381 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -6.961 5.507 -0.364 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -5.956 9.011 -0.461 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -6.097 7.596 -1.510 1.00 0.00 H new ATOM 189 N GLU A 17 -6.713 2.656 2.219 1.00 0.00 N ATOM 190 CA GLU A 17 -7.365 1.356 2.109 1.00 0.00 C ATOM 191 C GLU A 17 -8.044 0.975 3.421 1.00 0.00 C ATOM 192 O GLU A 17 -9.150 0.434 3.427 1.00 0.00 O ATOM 193 CB GLU A 17 -6.348 0.282 1.716 1.00 0.00 C ATOM 194 CG GLU A 17 -5.822 0.431 0.299 1.00 0.00 C ATOM 195 CD GLU A 17 -6.907 0.263 -0.747 1.00 0.00 C ATOM 196 OE1 GLU A 17 -7.533 -0.817 -0.785 1.00 0.00 O ATOM 197 OE2 GLU A 17 -7.130 1.212 -1.528 1.00 0.00 O ATOM 0 H GLU A 17 -6.169 2.784 3.072 1.00 0.00 H new ATOM 0 HA GLU A 17 -8.127 1.425 1.333 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -5.509 0.316 2.411 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -6.810 -0.700 1.822 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -5.364 1.414 0.187 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -5.039 -0.307 0.127 1.00 0.00 H new ATOM 204 N CYS A 18 -7.373 1.260 4.532 1.00 0.00 N ATOM 205 CA CYS A 18 -7.908 0.946 5.851 1.00 0.00 C ATOM 206 C CYS A 18 -8.156 2.220 6.654 1.00 0.00 C ATOM 207 O CYS A 18 -9.202 2.377 7.282 1.00 0.00 O ATOM 208 CB CYS A 18 -6.946 0.030 6.611 1.00 0.00 C ATOM 209 SG CYS A 18 -5.344 0.801 7.009 1.00 0.00 S ATOM 0 H CYS A 18 -6.457 1.708 4.545 1.00 0.00 H new ATOM 0 HA CYS A 18 -8.859 0.431 5.717 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -7.423 -0.291 7.537 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -6.768 -0.866 6.016 1.00 0.00 H new ATOM 214 N GLY A 19 -7.184 3.127 6.629 1.00 0.00 N ATOM 215 CA GLY A 19 -7.315 4.375 7.358 1.00 0.00 C ATOM 216 C GLY A 19 -6.308 4.498 8.485 1.00 0.00 C ATOM 217 O GLY A 19 -6.681 4.669 9.645 1.00 0.00 O ATOM 0 H GLY A 19 -6.308 3.020 6.117 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -7.188 5.210 6.669 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -8.323 4.450 7.766 1.00 0.00 H new ATOM 221 N LYS A 20 -5.027 4.408 8.143 1.00 0.00 N ATOM 222 CA LYS A 20 -3.962 4.509 9.134 1.00 0.00 C ATOM 223 C LYS A 20 -2.835 5.406 8.631 1.00 0.00 C ATOM 224 O LYS A 20 -2.155 5.078 7.659 1.00 0.00 O ATOM 225 CB LYS A 20 -3.414 3.120 9.467 1.00 0.00 C ATOM 226 CG LYS A 20 -4.132 2.443 10.622 1.00 0.00 C ATOM 227 CD LYS A 20 -3.481 1.118 10.982 1.00 0.00 C ATOM 228 CE LYS A 20 -4.052 0.550 12.273 1.00 0.00 C ATOM 229 NZ LYS A 20 -5.484 0.168 12.125 1.00 0.00 N ATOM 0 H LYS A 20 -4.701 4.265 7.187 1.00 0.00 H new ATOM 0 HA LYS A 20 -4.380 4.953 10.037 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -3.489 2.487 8.583 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -2.355 3.205 9.709 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -4.126 3.101 11.491 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -5.176 2.276 10.356 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -3.632 0.405 10.171 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -2.405 1.257 11.089 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -3.472 -0.323 12.573 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -3.953 1.288 13.069 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -5.831 -0.230 13.021 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -6.044 1.009 11.880 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -5.578 -0.542 11.371 1.00 0.00 H new ATOM 243 N ASN A 21 -2.641 6.537 9.301 1.00 0.00 N ATOM 244 CA ASN A 21 -1.595 7.480 8.922 1.00 0.00 C ATOM 245 C ASN A 21 -0.280 7.142 9.617 1.00 0.00 C ATOM 246 O ASN A 21 -0.264 6.457 10.640 1.00 0.00 O ATOM 247 CB ASN A 21 -2.016 8.909 9.271 1.00 0.00 C ATOM 248 CG ASN A 21 -2.868 8.970 10.525 1.00 0.00 C ATOM 249 OD1 ASN A 21 -2.558 8.332 11.531 1.00 0.00 O ATOM 250 ND2 ASN A 21 -3.948 9.741 10.469 1.00 0.00 N ATOM 0 H ASN A 21 -3.194 6.823 10.109 1.00 0.00 H new ATOM 0 HA ASN A 21 -1.446 7.405 7.845 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -1.126 9.524 9.409 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -2.572 9.335 8.436 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -4.559 9.822 11.281 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -4.166 10.252 9.614 1.00 0.00 H new ATOM 257 N PHE A 22 0.822 7.627 9.055 1.00 0.00 N ATOM 258 CA PHE A 22 2.143 7.376 9.620 1.00 0.00 C ATOM 259 C PHE A 22 3.090 8.535 9.324 1.00 0.00 C ATOM 260 O PHE A 22 2.797 9.394 8.494 1.00 0.00 O ATOM 261 CB PHE A 22 2.721 6.074 9.060 1.00 0.00 C ATOM 262 CG PHE A 22 1.745 4.933 9.066 1.00 0.00 C ATOM 263 CD1 PHE A 22 1.385 4.318 10.254 1.00 0.00 C ATOM 264 CD2 PHE A 22 1.187 4.475 7.883 1.00 0.00 C ATOM 265 CE1 PHE A 22 0.487 3.267 10.262 1.00 0.00 C ATOM 266 CE2 PHE A 22 0.289 3.425 7.885 1.00 0.00 C ATOM 267 CZ PHE A 22 -0.062 2.821 9.076 1.00 0.00 C ATOM 0 H PHE A 22 0.827 8.196 8.209 1.00 0.00 H new ATOM 0 HA PHE A 22 2.037 7.283 10.701 1.00 0.00 H new ATOM 0 HB2 PHE A 22 3.060 6.246 8.038 1.00 0.00 H new ATOM 0 HB3 PHE A 22 3.598 5.794 9.644 1.00 0.00 H new ATOM 0 HD1 PHE A 22 1.811 4.664 11.184 1.00 0.00 H new ATOM 0 HD2 PHE A 22 1.457 4.944 6.949 1.00 0.00 H new ATOM 0 HE1 PHE A 22 0.215 2.795 11.195 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -0.138 3.077 6.956 1.00 0.00 H new ATOM 0 HZ PHE A 22 -0.765 2.001 9.080 1.00 0.00 H new ATOM 277 N GLY A 23 4.228 8.551 10.012 1.00 0.00 N ATOM 278 CA GLY A 23 5.201 9.609 9.810 1.00 0.00 C ATOM 279 C GLY A 23 6.554 9.078 9.380 1.00 0.00 C ATOM 280 O GLY A 23 7.506 9.842 9.220 1.00 0.00 O ATOM 0 H GLY A 23 4.493 7.851 10.705 1.00 0.00 H new ATOM 0 HA2 GLY A 23 4.829 10.301 9.055 1.00 0.00 H new ATOM 0 HA3 GLY A 23 5.314 10.176 10.734 1.00 0.00 H new ATOM 284 N ARG A 24 6.641 7.765 9.193 1.00 0.00 N ATOM 285 CA ARG A 24 7.888 7.132 8.782 1.00 0.00 C ATOM 286 C ARG A 24 7.639 6.100 7.686 1.00 0.00 C ATOM 287 O ARG A 24 6.563 5.506 7.611 1.00 0.00 O ATOM 288 CB ARG A 24 8.566 6.465 9.980 1.00 0.00 C ATOM 289 CG ARG A 24 9.012 7.447 11.052 1.00 0.00 C ATOM 290 CD ARG A 24 10.217 8.256 10.598 1.00 0.00 C ATOM 291 NE ARG A 24 10.319 9.530 11.306 1.00 0.00 N ATOM 292 CZ ARG A 24 11.045 10.555 10.874 1.00 0.00 C ATOM 293 NH1 ARG A 24 11.729 10.457 9.743 1.00 0.00 N ATOM 294 NH2 ARG A 24 11.087 11.681 11.575 1.00 0.00 N ATOM 0 H ARG A 24 5.862 7.119 9.320 1.00 0.00 H new ATOM 0 HA ARG A 24 8.545 7.906 8.386 1.00 0.00 H new ATOM 0 HB2 ARG A 24 7.877 5.745 10.422 1.00 0.00 H new ATOM 0 HB3 ARG A 24 9.432 5.904 9.630 1.00 0.00 H new ATOM 0 HG2 ARG A 24 8.190 8.121 11.295 1.00 0.00 H new ATOM 0 HG3 ARG A 24 9.259 6.904 11.964 1.00 0.00 H new ATOM 0 HD2 ARG A 24 11.125 7.676 10.762 1.00 0.00 H new ATOM 0 HD3 ARG A 24 10.146 8.441 9.526 1.00 0.00 H new ATOM 0 HE ARG A 24 9.804 9.638 12.180 1.00 0.00 H new ATOM 0 HH11 ARG A 24 11.699 9.593 9.202 1.00 0.00 H new ATOM 0 HH12 ARG A 24 12.286 11.246 9.414 1.00 0.00 H new ATOM 0 HH21 ARG A 24 10.562 11.760 12.446 1.00 0.00 H new ATOM 0 HH22 ARG A 24 11.645 12.468 11.243 1.00 0.00 H new ATOM 308 N HIS A 25 8.641 5.892 6.837 1.00 0.00 N ATOM 309 CA HIS A 25 8.530 4.932 5.745 1.00 0.00 C ATOM 310 C HIS A 25 8.403 3.510 6.282 1.00 0.00 C ATOM 311 O HIS A 25 7.432 2.810 5.992 1.00 0.00 O ATOM 312 CB HIS A 25 9.745 5.034 4.823 1.00 0.00 C ATOM 313 CG HIS A 25 9.758 4.008 3.732 1.00 0.00 C ATOM 314 ND1 HIS A 25 10.565 2.941 3.529 1.00 0.00 N flip ATOM 315 CD2 HIS A 25 8.862 4.014 2.683 1.00 0.00 C flip ATOM 316 CE1 HIS A 25 10.146 2.327 2.375 1.00 0.00 C flip ATOM 317 NE2 HIS A 25 9.117 2.994 1.884 1.00 0.00 N flip ATOM 0 H HIS A 25 9.538 6.375 6.885 1.00 0.00 H new ATOM 0 HA HIS A 25 7.631 5.169 5.177 1.00 0.00 H new ATOM 0 HB2 HIS A 25 9.769 6.028 4.376 1.00 0.00 H new ATOM 0 HB3 HIS A 25 10.652 4.930 5.418 1.00 0.00 H new ATOM 0 HD2 HIS A 25 8.075 4.739 2.538 1.00 0.00 H new ATOM 0 HE1 HIS A 25 10.586 1.442 1.939 1.00 0.00 H new ATOM 0 HE2 HIS A 25 8.606 2.761 1.032 1.00 0.00 H new ATOM 325 N SER A 26 9.390 3.088 7.067 1.00 0.00 N ATOM 326 CA SER A 26 9.390 1.748 7.641 1.00 0.00 C ATOM 327 C SER A 26 8.061 1.451 8.328 1.00 0.00 C ATOM 328 O SER A 26 7.432 0.424 8.071 1.00 0.00 O ATOM 329 CB SER A 26 10.539 1.599 8.641 1.00 0.00 C ATOM 330 OG SER A 26 10.347 2.438 9.766 1.00 0.00 O ATOM 0 H SER A 26 10.199 3.655 7.320 1.00 0.00 H new ATOM 0 HA SER A 26 9.528 1.032 6.831 1.00 0.00 H new ATOM 0 HB2 SER A 26 10.611 0.561 8.965 1.00 0.00 H new ATOM 0 HB3 SER A 26 11.483 1.847 8.155 1.00 0.00 H new ATOM 0 HG SER A 26 11.093 2.323 10.391 1.00 0.00 H new ATOM 336 N HIS A 27 7.640 2.357 9.205 1.00 0.00 N ATOM 337 CA HIS A 27 6.385 2.194 9.930 1.00 0.00 C ATOM 338 C HIS A 27 5.272 1.732 8.993 1.00 0.00 C ATOM 339 O HIS A 27 4.643 0.698 9.223 1.00 0.00 O ATOM 340 CB HIS A 27 5.987 3.506 10.605 1.00 0.00 C ATOM 341 CG HIS A 27 6.530 3.655 11.992 1.00 0.00 C ATOM 342 ND1 HIS A 27 7.848 3.966 12.255 1.00 0.00 N ATOM 343 CD2 HIS A 27 5.926 3.536 13.198 1.00 0.00 C ATOM 344 CE1 HIS A 27 8.031 4.030 13.562 1.00 0.00 C ATOM 345 NE2 HIS A 27 6.880 3.773 14.157 1.00 0.00 N ATOM 0 H HIS A 27 8.149 3.211 9.431 1.00 0.00 H new ATOM 0 HA HIS A 27 6.532 1.431 10.695 1.00 0.00 H new ATOM 0 HB2 HIS A 27 6.337 4.339 9.995 1.00 0.00 H new ATOM 0 HB3 HIS A 27 4.900 3.571 10.641 1.00 0.00 H new ATOM 0 HD2 HIS A 27 4.887 3.299 13.373 1.00 0.00 H new ATOM 0 HE1 HIS A 27 8.963 4.254 14.059 1.00 0.00 H new ATOM 0 HE2 HIS A 27 6.725 3.754 15.165 1.00 0.00 H new ATOM 353 N LEU A 28 5.035 2.503 7.939 1.00 0.00 N ATOM 354 CA LEU A 28 3.998 2.174 6.967 1.00 0.00 C ATOM 355 C LEU A 28 4.234 0.792 6.366 1.00 0.00 C ATOM 356 O LEU A 28 3.324 -0.036 6.312 1.00 0.00 O ATOM 357 CB LEU A 28 3.959 3.226 5.857 1.00 0.00 C ATOM 358 CG LEU A 28 3.227 2.822 4.576 1.00 0.00 C ATOM 359 CD1 LEU A 28 1.724 2.787 4.809 1.00 0.00 C ATOM 360 CD2 LEU A 28 3.571 3.778 3.443 1.00 0.00 C ATOM 0 H LEU A 28 5.547 3.361 7.735 1.00 0.00 H new ATOM 0 HA LEU A 28 3.039 2.166 7.485 1.00 0.00 H new ATOM 0 HB2 LEU A 28 3.488 4.126 6.253 1.00 0.00 H new ATOM 0 HB3 LEU A 28 4.984 3.491 5.598 1.00 0.00 H new ATOM 0 HG LEU A 28 3.553 1.821 4.293 1.00 0.00 H new ATOM 0 HD11 LEU A 28 1.220 2.498 3.887 1.00 0.00 H new ATOM 0 HD12 LEU A 28 1.494 2.063 5.591 1.00 0.00 H new ATOM 0 HD13 LEU A 28 1.380 3.775 5.116 1.00 0.00 H new ATOM 0 HD21 LEU A 28 3.042 3.476 2.539 1.00 0.00 H new ATOM 0 HD22 LEU A 28 3.273 4.790 3.717 1.00 0.00 H new ATOM 0 HD23 LEU A 28 4.645 3.754 3.260 1.00 0.00 H new ATOM 372 N ILE A 29 5.461 0.549 5.918 1.00 0.00 N ATOM 373 CA ILE A 29 5.817 -0.733 5.324 1.00 0.00 C ATOM 374 C ILE A 29 5.272 -1.893 6.152 1.00 0.00 C ATOM 375 O ILE A 29 4.507 -2.717 5.655 1.00 0.00 O ATOM 376 CB ILE A 29 7.343 -0.887 5.189 1.00 0.00 C ATOM 377 CG1 ILE A 29 7.897 0.150 4.209 1.00 0.00 C ATOM 378 CG2 ILE A 29 7.696 -2.295 4.733 1.00 0.00 C ATOM 379 CD1 ILE A 29 7.384 -0.019 2.796 1.00 0.00 C ATOM 0 H ILE A 29 6.225 1.223 5.955 1.00 0.00 H new ATOM 0 HA ILE A 29 5.368 -0.756 4.331 1.00 0.00 H new ATOM 0 HB ILE A 29 7.798 -0.718 6.165 1.00 0.00 H new ATOM 0 HG12 ILE A 29 7.638 1.148 4.564 1.00 0.00 H new ATOM 0 HG13 ILE A 29 8.985 0.086 4.202 1.00 0.00 H new ATOM 0 HG21 ILE A 29 8.778 -2.387 4.642 1.00 0.00 H new ATOM 0 HG22 ILE A 29 7.330 -3.017 5.463 1.00 0.00 H new ATOM 0 HG23 ILE A 29 7.233 -2.491 3.766 1.00 0.00 H new ATOM 0 HD11 ILE A 29 7.818 0.750 2.157 1.00 0.00 H new ATOM 0 HD12 ILE A 29 7.666 -1.003 2.422 1.00 0.00 H new ATOM 0 HD13 ILE A 29 6.298 0.075 2.790 1.00 0.00 H new ATOM 391 N GLU A 30 5.672 -1.947 7.419 1.00 0.00 N ATOM 392 CA GLU A 30 5.222 -3.005 8.317 1.00 0.00 C ATOM 393 C GLU A 30 3.698 -3.064 8.368 1.00 0.00 C ATOM 394 O GLU A 30 3.107 -4.144 8.355 1.00 0.00 O ATOM 395 CB GLU A 30 5.783 -2.783 9.723 1.00 0.00 C ATOM 396 CG GLU A 30 7.299 -2.850 9.792 1.00 0.00 C ATOM 397 CD GLU A 30 7.836 -2.518 11.170 1.00 0.00 C ATOM 398 OE1 GLU A 30 7.168 -1.755 11.900 1.00 0.00 O ATOM 399 OE2 GLU A 30 8.925 -3.020 11.519 1.00 0.00 O ATOM 0 H GLU A 30 6.306 -1.272 7.846 1.00 0.00 H new ATOM 0 HA GLU A 30 5.592 -3.955 7.932 1.00 0.00 H new ATOM 0 HB2 GLU A 30 5.454 -1.809 10.087 1.00 0.00 H new ATOM 0 HB3 GLU A 30 5.364 -3.532 10.395 1.00 0.00 H new ATOM 0 HG2 GLU A 30 7.628 -3.850 9.509 1.00 0.00 H new ATOM 0 HG3 GLU A 30 7.723 -2.158 9.065 1.00 0.00 H new ATOM 406 N HIS A 31 3.068 -1.895 8.427 1.00 0.00 N ATOM 407 CA HIS A 31 1.613 -1.812 8.480 1.00 0.00 C ATOM 408 C HIS A 31 0.986 -2.489 7.265 1.00 0.00 C ATOM 409 O HIS A 31 0.049 -3.278 7.396 1.00 0.00 O ATOM 410 CB HIS A 31 1.166 -0.352 8.553 1.00 0.00 C ATOM 411 CG HIS A 31 -0.226 -0.126 8.050 1.00 0.00 C ATOM 412 ND1 HIS A 31 -1.351 -0.519 8.745 1.00 0.00 N ATOM 413 CD2 HIS A 31 -0.673 0.458 6.914 1.00 0.00 C ATOM 414 CE1 HIS A 31 -2.429 -0.188 8.057 1.00 0.00 C ATOM 415 NE2 HIS A 31 -2.045 0.407 6.942 1.00 0.00 N ATOM 0 H HIS A 31 3.542 -0.992 8.439 1.00 0.00 H new ATOM 0 HA HIS A 31 1.277 -2.331 9.377 1.00 0.00 H new ATOM 0 HB2 HIS A 31 1.229 -0.012 9.587 1.00 0.00 H new ATOM 0 HB3 HIS A 31 1.857 0.260 7.973 1.00 0.00 H new ATOM 0 HD1 HIS A 31 -1.351 -0.991 9.649 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -0.064 0.885 6.131 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -3.450 -0.372 8.355 1.00 0.00 H new ATOM 423 N LEU A 32 1.507 -2.174 6.084 1.00 0.00 N ATOM 424 CA LEU A 32 0.997 -2.751 4.845 1.00 0.00 C ATOM 425 C LEU A 32 0.989 -4.274 4.917 1.00 0.00 C ATOM 426 O LEU A 32 0.308 -4.940 4.137 1.00 0.00 O ATOM 427 CB LEU A 32 1.845 -2.289 3.658 1.00 0.00 C ATOM 428 CG LEU A 32 1.416 -0.979 2.996 1.00 0.00 C ATOM 429 CD1 LEU A 32 2.420 -0.566 1.931 1.00 0.00 C ATOM 430 CD2 LEU A 32 0.024 -1.116 2.395 1.00 0.00 C ATOM 0 H LEU A 32 2.282 -1.523 5.958 1.00 0.00 H new ATOM 0 HA LEU A 32 -0.028 -2.407 4.707 1.00 0.00 H new ATOM 0 HB2 LEU A 32 2.876 -2.182 3.994 1.00 0.00 H new ATOM 0 HB3 LEU A 32 1.835 -3.075 2.903 1.00 0.00 H new ATOM 0 HG LEU A 32 1.386 -0.201 3.759 1.00 0.00 H new ATOM 0 HD11 LEU A 32 2.098 0.368 1.471 1.00 0.00 H new ATOM 0 HD12 LEU A 32 3.399 -0.427 2.389 1.00 0.00 H new ATOM 0 HD13 LEU A 32 2.483 -1.343 1.169 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -0.265 -0.174 1.928 1.00 0.00 H new ATOM 0 HD22 LEU A 32 0.028 -1.907 1.645 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -0.689 -1.365 3.181 1.00 0.00 H new ATOM 442 N LYS A 33 1.749 -4.821 5.859 1.00 0.00 N ATOM 443 CA LYS A 33 1.828 -6.266 6.037 1.00 0.00 C ATOM 444 C LYS A 33 0.487 -6.832 6.496 1.00 0.00 C ATOM 445 O LYS A 33 0.118 -7.949 6.135 1.00 0.00 O ATOM 446 CB LYS A 33 2.917 -6.618 7.053 1.00 0.00 C ATOM 447 CG LYS A 33 4.233 -5.902 6.805 1.00 0.00 C ATOM 448 CD LYS A 33 5.138 -6.702 5.883 1.00 0.00 C ATOM 449 CE LYS A 33 6.043 -5.794 5.064 1.00 0.00 C ATOM 450 NZ LYS A 33 5.276 -5.008 4.059 1.00 0.00 N ATOM 0 H LYS A 33 2.320 -4.285 6.512 1.00 0.00 H new ATOM 0 HA LYS A 33 2.081 -6.712 5.075 1.00 0.00 H new ATOM 0 HB2 LYS A 33 2.562 -6.372 8.054 1.00 0.00 H new ATOM 0 HB3 LYS A 33 3.089 -7.694 7.031 1.00 0.00 H new ATOM 0 HG2 LYS A 33 4.039 -4.923 6.366 1.00 0.00 H new ATOM 0 HG3 LYS A 33 4.740 -5.731 7.755 1.00 0.00 H new ATOM 0 HD2 LYS A 33 5.746 -7.387 6.473 1.00 0.00 H new ATOM 0 HD3 LYS A 33 4.530 -7.311 5.214 1.00 0.00 H new ATOM 0 HE2 LYS A 33 6.573 -5.113 5.730 1.00 0.00 H new ATOM 0 HE3 LYS A 33 6.797 -6.395 4.556 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 5.894 -4.774 3.256 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 4.469 -5.570 3.722 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 4.929 -4.131 4.496 1.00 0.00 H new ATOM 464 N ARG A 34 -0.237 -6.052 7.292 1.00 0.00 N ATOM 465 CA ARG A 34 -1.536 -6.476 7.800 1.00 0.00 C ATOM 466 C ARG A 34 -2.471 -6.854 6.654 1.00 0.00 C ATOM 467 O ARG A 34 -3.231 -7.818 6.752 1.00 0.00 O ATOM 468 CB ARG A 34 -2.167 -5.364 8.640 1.00 0.00 C ATOM 469 CG ARG A 34 -1.608 -5.275 10.051 1.00 0.00 C ATOM 470 CD ARG A 34 -1.670 -3.854 10.587 1.00 0.00 C ATOM 471 NE ARG A 34 -1.075 -3.743 11.916 1.00 0.00 N ATOM 472 CZ ARG A 34 -1.684 -4.136 13.029 1.00 0.00 C ATOM 473 NH1 ARG A 34 -2.899 -4.664 12.973 1.00 0.00 N ATOM 474 NH2 ARG A 34 -1.077 -4.003 14.201 1.00 0.00 N ATOM 0 H ARG A 34 0.054 -5.124 7.599 1.00 0.00 H new ATOM 0 HA ARG A 34 -1.383 -7.354 8.427 1.00 0.00 H new ATOM 0 HB2 ARG A 34 -2.015 -4.409 8.137 1.00 0.00 H new ATOM 0 HB3 ARG A 34 -3.243 -5.527 8.694 1.00 0.00 H new ATOM 0 HG2 ARG A 34 -2.171 -5.938 10.709 1.00 0.00 H new ATOM 0 HG3 ARG A 34 -0.575 -5.622 10.057 1.00 0.00 H new ATOM 0 HD2 ARG A 34 -1.151 -3.185 9.901 1.00 0.00 H new ATOM 0 HD3 ARG A 34 -2.709 -3.527 10.627 1.00 0.00 H new ATOM 0 HE ARG A 34 -0.141 -3.342 11.994 1.00 0.00 H new ATOM 0 HH11 ARG A 34 -3.368 -4.769 12.074 1.00 0.00 H new ATOM 0 HH12 ARG A 34 -3.364 -4.965 13.829 1.00 0.00 H new ATOM 0 HH21 ARG A 34 -0.142 -3.599 14.248 1.00 0.00 H new ATOM 0 HH22 ARG A 34 -1.546 -4.305 15.055 1.00 0.00 H new ATOM 488 N HIS A 35 -2.409 -6.089 5.569 1.00 0.00 N ATOM 489 CA HIS A 35 -3.249 -6.344 4.405 1.00 0.00 C ATOM 490 C HIS A 35 -2.615 -7.392 3.496 1.00 0.00 C ATOM 491 O HIS A 35 -2.871 -7.422 2.292 1.00 0.00 O ATOM 492 CB HIS A 35 -3.482 -5.050 3.625 1.00 0.00 C ATOM 493 CG HIS A 35 -3.562 -3.832 4.494 1.00 0.00 C ATOM 494 ND1 HIS A 35 -4.474 -3.698 5.519 1.00 0.00 N ATOM 495 CD2 HIS A 35 -2.835 -2.691 4.487 1.00 0.00 C ATOM 496 CE1 HIS A 35 -4.306 -2.526 6.104 1.00 0.00 C ATOM 497 NE2 HIS A 35 -3.317 -1.895 5.497 1.00 0.00 N ATOM 0 H HIS A 35 -1.786 -5.287 5.472 1.00 0.00 H new ATOM 0 HA HIS A 35 -4.208 -6.726 4.756 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -2.675 -4.920 2.904 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -4.407 -5.141 3.055 1.00 0.00 H new ATOM 0 HD1 HIS A 35 -5.170 -4.395 5.784 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -2.026 -2.451 3.813 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -4.880 -2.148 6.937 1.00 0.00 H new ATOM 505 N PHE A 36 -1.786 -8.251 4.080 1.00 0.00 N ATOM 506 CA PHE A 36 -1.113 -9.300 3.323 1.00 0.00 C ATOM 507 C PHE A 36 -1.215 -10.641 4.044 1.00 0.00 C ATOM 508 O PHE A 36 -1.495 -11.670 3.427 1.00 0.00 O ATOM 509 CB PHE A 36 0.357 -8.937 3.102 1.00 0.00 C ATOM 510 CG PHE A 36 1.069 -9.866 2.161 1.00 0.00 C ATOM 511 CD1 PHE A 36 1.335 -11.175 2.529 1.00 0.00 C ATOM 512 CD2 PHE A 36 1.474 -9.430 0.910 1.00 0.00 C ATOM 513 CE1 PHE A 36 1.990 -12.033 1.665 1.00 0.00 C ATOM 514 CE2 PHE A 36 2.129 -10.283 0.042 1.00 0.00 C ATOM 515 CZ PHE A 36 2.388 -11.586 0.421 1.00 0.00 C ATOM 0 H PHE A 36 -1.564 -8.241 5.076 1.00 0.00 H new ATOM 0 HA PHE A 36 -1.607 -9.389 2.355 1.00 0.00 H new ATOM 0 HB2 PHE A 36 0.417 -7.921 2.712 1.00 0.00 H new ATOM 0 HB3 PHE A 36 0.872 -8.941 4.063 1.00 0.00 H new ATOM 0 HD1 PHE A 36 1.027 -11.529 3.502 1.00 0.00 H new ATOM 0 HD2 PHE A 36 1.276 -8.412 0.610 1.00 0.00 H new ATOM 0 HE1 PHE A 36 2.190 -13.052 1.963 1.00 0.00 H new ATOM 0 HE2 PHE A 36 2.438 -9.931 -0.931 1.00 0.00 H new ATOM 0 HZ PHE A 36 2.901 -12.254 -0.255 1.00 0.00 H new ATOM 525 N ARG A 37 -0.985 -10.622 5.352 1.00 0.00 N ATOM 526 CA ARG A 37 -1.048 -11.836 6.157 1.00 0.00 C ATOM 527 C ARG A 37 -2.478 -12.112 6.613 1.00 0.00 C ATOM 528 O ARG A 37 -3.382 -11.314 6.367 1.00 0.00 O ATOM 529 CB ARG A 37 -0.128 -11.715 7.374 1.00 0.00 C ATOM 530 CG ARG A 37 0.426 -13.047 7.852 1.00 0.00 C ATOM 531 CD ARG A 37 1.750 -12.871 8.579 1.00 0.00 C ATOM 532 NE ARG A 37 1.663 -11.874 9.642 1.00 0.00 N ATOM 533 CZ ARG A 37 2.496 -11.827 10.676 1.00 0.00 C ATOM 534 NH1 ARG A 37 3.473 -12.716 10.785 1.00 0.00 N ATOM 535 NH2 ARG A 37 2.352 -10.889 11.603 1.00 0.00 N ATOM 0 H ARG A 37 -0.753 -9.779 5.878 1.00 0.00 H new ATOM 0 HA ARG A 37 -0.714 -12.670 5.539 1.00 0.00 H new ATOM 0 HB2 ARG A 37 0.702 -11.053 7.127 1.00 0.00 H new ATOM 0 HB3 ARG A 37 -0.678 -11.246 8.190 1.00 0.00 H new ATOM 0 HG2 ARG A 37 -0.294 -13.525 8.516 1.00 0.00 H new ATOM 0 HG3 ARG A 37 0.563 -13.712 6.999 1.00 0.00 H new ATOM 0 HD2 ARG A 37 2.061 -13.826 9.003 1.00 0.00 H new ATOM 0 HD3 ARG A 37 2.519 -12.574 7.865 1.00 0.00 H new ATOM 0 HE ARG A 37 0.922 -11.175 9.588 1.00 0.00 H new ATOM 0 HH11 ARG A 37 3.587 -13.438 10.074 1.00 0.00 H new ATOM 0 HH12 ARG A 37 4.111 -12.678 11.580 1.00 0.00 H new ATOM 0 HH21 ARG A 37 1.601 -10.203 11.522 1.00 0.00 H new ATOM 0 HH22 ARG A 37 2.992 -10.854 12.396 1.00 0.00 H new ATOM 549 N GLU A 38 -2.673 -13.247 7.277 1.00 0.00 N ATOM 550 CA GLU A 38 -3.994 -13.628 7.766 1.00 0.00 C ATOM 551 C GLU A 38 -5.011 -13.643 6.628 1.00 0.00 C ATOM 552 O GLU A 38 -6.079 -13.038 6.726 1.00 0.00 O ATOM 553 CB GLU A 38 -4.453 -12.665 8.862 1.00 0.00 C ATOM 554 CG GLU A 38 -5.410 -13.293 9.862 1.00 0.00 C ATOM 555 CD GLU A 38 -5.524 -12.491 11.143 1.00 0.00 C ATOM 556 OE1 GLU A 38 -5.276 -11.268 11.103 1.00 0.00 O ATOM 557 OE2 GLU A 38 -5.864 -13.087 12.187 1.00 0.00 O ATOM 0 H GLU A 38 -1.935 -13.918 7.489 1.00 0.00 H new ATOM 0 HA GLU A 38 -3.924 -14.633 8.182 1.00 0.00 H new ATOM 0 HB2 GLU A 38 -3.579 -12.290 9.394 1.00 0.00 H new ATOM 0 HB3 GLU A 38 -4.937 -11.805 8.399 1.00 0.00 H new ATOM 0 HG2 GLU A 38 -6.396 -13.386 9.407 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -5.072 -14.302 10.098 1.00 0.00 H new ATOM 564 N LYS A 39 -4.671 -14.339 5.548 1.00 0.00 N ATOM 565 CA LYS A 39 -5.553 -14.435 4.391 1.00 0.00 C ATOM 566 C LYS A 39 -6.909 -15.010 4.787 1.00 0.00 C ATOM 567 O LYS A 39 -7.017 -15.761 5.756 1.00 0.00 O ATOM 568 CB LYS A 39 -4.914 -15.307 3.308 1.00 0.00 C ATOM 569 CG LYS A 39 -3.680 -14.686 2.676 1.00 0.00 C ATOM 570 CD LYS A 39 -2.875 -15.714 1.898 1.00 0.00 C ATOM 571 CE LYS A 39 -1.849 -16.404 2.784 1.00 0.00 C ATOM 572 NZ LYS A 39 -2.406 -17.623 3.432 1.00 0.00 N ATOM 0 H LYS A 39 -3.791 -14.845 5.450 1.00 0.00 H new ATOM 0 HA LYS A 39 -5.705 -13.430 3.997 1.00 0.00 H new ATOM 0 HB2 LYS A 39 -4.644 -16.270 3.741 1.00 0.00 H new ATOM 0 HB3 LYS A 39 -5.651 -15.503 2.529 1.00 0.00 H new ATOM 0 HG2 LYS A 39 -3.979 -13.877 2.010 1.00 0.00 H new ATOM 0 HG3 LYS A 39 -3.055 -14.245 3.453 1.00 0.00 H new ATOM 0 HD2 LYS A 39 -3.548 -16.458 1.471 1.00 0.00 H new ATOM 0 HD3 LYS A 39 -2.369 -15.227 1.065 1.00 0.00 H new ATOM 0 HE2 LYS A 39 -0.978 -16.676 2.187 1.00 0.00 H new ATOM 0 HE3 LYS A 39 -1.506 -15.710 3.551 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 -1.644 -18.313 3.586 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 -2.831 -17.367 4.346 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 -3.133 -18.042 2.817 1.00 0.00 H new ATOM 586 N SER A 40 -7.942 -14.652 4.030 1.00 0.00 N ATOM 587 CA SER A 40 -9.292 -15.131 4.304 1.00 0.00 C ATOM 588 C SER A 40 -9.822 -14.545 5.609 1.00 0.00 C ATOM 589 O SER A 40 -10.460 -15.239 6.401 1.00 0.00 O ATOM 590 CB SER A 40 -9.310 -16.659 4.374 1.00 0.00 C ATOM 591 OG SER A 40 -10.637 -17.155 4.345 1.00 0.00 O ATOM 0 H SER A 40 -7.870 -14.032 3.223 1.00 0.00 H new ATOM 0 HA SER A 40 -9.939 -14.804 3.490 1.00 0.00 H new ATOM 0 HB2 SER A 40 -8.746 -17.071 3.537 1.00 0.00 H new ATOM 0 HB3 SER A 40 -8.814 -16.990 5.287 1.00 0.00 H new ATOM 0 HG SER A 40 -11.162 -16.727 5.053 1.00 0.00 H new ATOM 597 N SER A 41 -9.553 -13.261 5.827 1.00 0.00 N ATOM 598 CA SER A 41 -9.998 -12.581 7.037 1.00 0.00 C ATOM 599 C SER A 41 -10.057 -11.072 6.822 1.00 0.00 C ATOM 600 O SER A 41 -9.078 -10.455 6.404 1.00 0.00 O ATOM 601 CB SER A 41 -9.063 -12.905 8.204 1.00 0.00 C ATOM 602 OG SER A 41 -9.249 -14.237 8.651 1.00 0.00 O ATOM 0 H SER A 41 -9.029 -12.671 5.181 1.00 0.00 H new ATOM 0 HA SER A 41 -11.001 -12.936 7.275 1.00 0.00 H new ATOM 0 HB2 SER A 41 -8.027 -12.763 7.895 1.00 0.00 H new ATOM 0 HB3 SER A 41 -9.248 -12.213 9.026 1.00 0.00 H new ATOM 0 HG SER A 41 -9.799 -14.726 8.003 1.00 0.00 H new ATOM 608 N GLY A 42 -11.213 -10.483 7.111 1.00 0.00 N ATOM 609 CA GLY A 42 -11.380 -9.051 6.943 1.00 0.00 C ATOM 610 C GLY A 42 -12.584 -8.703 6.091 1.00 0.00 C ATOM 611 O GLY A 42 -13.432 -9.548 5.803 1.00 0.00 O ATOM 0 H GLY A 42 -12.038 -10.972 7.459 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -11.484 -8.583 7.922 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -10.483 -8.635 6.485 1.00 0.00 H new ATOM 615 N PRO A 43 -12.672 -7.431 5.676 1.00 0.00 N ATOM 616 CA PRO A 43 -13.779 -6.944 4.847 1.00 0.00 C ATOM 617 C PRO A 43 -13.734 -7.507 3.431 1.00 0.00 C ATOM 618 O PRO A 43 -12.701 -7.453 2.763 1.00 0.00 O ATOM 619 CB PRO A 43 -13.567 -5.428 4.827 1.00 0.00 C ATOM 620 CG PRO A 43 -12.109 -5.247 5.071 1.00 0.00 C ATOM 621 CD PRO A 43 -11.698 -6.371 5.982 1.00 0.00 C ATOM 0 HA PRO A 43 -14.748 -7.247 5.242 1.00 0.00 H new ATOM 0 HB2 PRO A 43 -13.865 -4.999 3.870 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -14.161 -4.935 5.596 1.00 0.00 H new ATOM 0 HG2 PRO A 43 -11.550 -5.279 4.136 1.00 0.00 H new ATOM 0 HG3 PRO A 43 -11.907 -4.279 5.530 1.00 0.00 H new ATOM 0 HD2 PRO A 43 -10.676 -6.695 5.785 1.00 0.00 H new ATOM 0 HD3 PRO A 43 -11.742 -6.075 7.030 1.00 0.00 H new ATOM 629 N SER A 44 -14.861 -8.047 2.977 1.00 0.00 N ATOM 630 CA SER A 44 -14.949 -8.623 1.640 1.00 0.00 C ATOM 631 C SER A 44 -15.554 -7.625 0.657 1.00 0.00 C ATOM 632 O SER A 44 -16.446 -6.853 1.009 1.00 0.00 O ATOM 633 CB SER A 44 -15.788 -9.902 1.667 1.00 0.00 C ATOM 634 OG SER A 44 -17.136 -9.620 2.000 1.00 0.00 O ATOM 0 H SER A 44 -15.726 -8.098 3.516 1.00 0.00 H new ATOM 0 HA SER A 44 -13.939 -8.866 1.309 1.00 0.00 H new ATOM 0 HB2 SER A 44 -15.745 -10.390 0.693 1.00 0.00 H new ATOM 0 HB3 SER A 44 -15.369 -10.600 2.392 1.00 0.00 H new ATOM 0 HG SER A 44 -17.652 -10.453 2.009 1.00 0.00 H new ATOM 640 N SER A 45 -15.060 -7.646 -0.577 1.00 0.00 N ATOM 641 CA SER A 45 -15.548 -6.741 -1.611 1.00 0.00 C ATOM 642 C SER A 45 -15.886 -5.375 -1.022 1.00 0.00 C ATOM 643 O SER A 45 -16.900 -4.770 -1.368 1.00 0.00 O ATOM 644 CB SER A 45 -16.782 -7.333 -2.296 1.00 0.00 C ATOM 645 OG SER A 45 -17.916 -7.266 -1.449 1.00 0.00 O ATOM 0 H SER A 45 -14.322 -8.280 -0.885 1.00 0.00 H new ATOM 0 HA SER A 45 -14.757 -6.613 -2.350 1.00 0.00 H new ATOM 0 HB2 SER A 45 -16.983 -6.793 -3.221 1.00 0.00 H new ATOM 0 HB3 SER A 45 -16.588 -8.370 -2.568 1.00 0.00 H new ATOM 0 HG SER A 45 -18.191 -6.331 -1.344 1.00 0.00 H new ATOM 651 N GLY A 46 -15.027 -4.894 -0.128 1.00 0.00 N ATOM 652 CA GLY A 46 -15.251 -3.603 0.496 1.00 0.00 C ATOM 653 C GLY A 46 -13.965 -2.827 0.700 1.00 0.00 C ATOM 654 O GLY A 46 -13.991 -1.787 1.356 1.00 0.00 O ATOM 0 H GLY A 46 -14.180 -5.375 0.175 1.00 0.00 H new ATOM 0 HA2 GLY A 46 -15.931 -3.017 -0.122 1.00 0.00 H new ATOM 0 HA3 GLY A 46 -15.741 -3.748 1.459 1.00 0.00 H new TER 658 GLY A 46 HETATM 659 ZN ZN A 201 -3.656 -0.040 5.759 1.00 0.00 ZN