USER MOD reduce.3.24.130724 H: found=0, std=0, add=201, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 200 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 22 HIS : no HD1:sc= -1.27 K(o=-1.1,f=-6!) USER MOD Set 1.2: A 24 THR OG1 : rot 180:sc= 0.187 USER MOD Set 2.1: A 12 CYS SG : rot -174:sc= -2.89! USER MOD Set 2.2: A 14 THR OG1 : rot -173:sc= 0.212 USER MOD Set 2.3: A 17 CYS SG : rot 177:sc= 0.365 USER MOD Set 2.4: A 30 HIS : no HE2:sc= 0.123 K(o=-2.2,f=-8.6) USER MOD Set 2.5: A 36 CYS SG : rot -40:sc= -0.0385 USER MOD Single : A 11 LYS NZ :NH3+ 159:sc= 1.34 (180deg=0.956) USER MOD Single : A 20 SER OG : rot 89:sc= 1.23 USER MOD Single : A 26 ASN : amide:sc= 0.689 K(o=0.69,f=0) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 34 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 15 N LEU A 10 -4.144 -8.369 -9.354 1.00 0.00 N ATOM 16 CA LEU A 10 -5.018 -9.336 -8.715 1.00 0.00 C ATOM 17 C LEU A 10 -4.407 -9.830 -7.407 1.00 0.00 C ATOM 18 O LEU A 10 -5.104 -10.366 -6.546 1.00 0.00 O ATOM 19 CB LEU A 10 -5.277 -10.515 -9.655 1.00 0.00 C ATOM 20 CG LEU A 10 -5.740 -10.139 -11.064 1.00 0.00 C ATOM 21 CD1 LEU A 10 -5.798 -11.372 -11.949 1.00 0.00 C ATOM 22 CD2 LEU A 10 -7.095 -9.450 -11.019 1.00 0.00 C ATOM 0 HA LEU A 10 -5.967 -8.848 -8.490 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -4.362 -11.102 -9.736 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -6.030 -11.160 -9.203 1.00 0.00 H new ATOM 0 HG LEU A 10 -5.017 -9.442 -11.488 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -6.129 -11.088 -12.948 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -4.808 -11.823 -12.010 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -6.499 -12.091 -11.525 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -7.405 -9.191 -12.031 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -7.830 -10.121 -10.575 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -7.022 -8.543 -10.419 1.00 0.00 H new ATOM 34 N LYS A 11 -3.102 -9.628 -7.256 1.00 0.00 N ATOM 35 CA LYS A 11 -2.395 -10.053 -6.054 1.00 0.00 C ATOM 36 C LYS A 11 -1.132 -9.223 -5.871 1.00 0.00 C ATOM 37 O LYS A 11 -0.591 -8.688 -6.837 1.00 0.00 O ATOM 38 CB LYS A 11 -2.045 -11.544 -6.145 1.00 0.00 C ATOM 39 CG LYS A 11 -2.241 -12.310 -4.843 1.00 0.00 C ATOM 40 CD LYS A 11 -0.999 -12.265 -3.967 1.00 0.00 C ATOM 41 CE LYS A 11 0.117 -13.135 -4.526 1.00 0.00 C ATOM 42 NZ LYS A 11 1.366 -13.018 -3.729 1.00 0.00 N ATOM 0 H LYS A 11 -2.512 -9.172 -7.952 1.00 0.00 H new ATOM 0 HA LYS A 11 -3.043 -9.900 -5.191 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -2.658 -12.003 -6.920 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -1.006 -11.644 -6.460 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -3.086 -11.889 -4.298 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -2.491 -13.347 -5.066 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -0.650 -11.236 -3.883 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -1.251 -12.599 -2.961 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -0.207 -14.176 -4.541 1.00 0.00 H new ATOM 0 HE3 LYS A 11 0.317 -12.849 -5.558 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 1.966 -13.850 -3.900 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 1.878 -12.158 -4.011 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 1.129 -12.964 -2.718 1.00 0.00 H new ATOM 56 N CYS A 12 -0.681 -9.096 -4.632 1.00 0.00 N ATOM 57 CA CYS A 12 0.525 -8.338 -4.335 1.00 0.00 C ATOM 58 C CYS A 12 1.744 -9.029 -4.936 1.00 0.00 C ATOM 59 O CYS A 12 1.800 -10.263 -4.987 1.00 0.00 O ATOM 60 CB CYS A 12 0.695 -8.196 -2.823 1.00 0.00 C ATOM 61 SG CYS A 12 -0.863 -8.197 -1.912 1.00 0.00 S ATOM 0 H CYS A 12 -1.132 -9.508 -3.816 1.00 0.00 H new ATOM 0 HA CYS A 12 0.433 -7.345 -4.776 1.00 0.00 H new ATOM 0 HB2 CYS A 12 1.319 -9.012 -2.459 1.00 0.00 H new ATOM 0 HB3 CYS A 12 1.228 -7.269 -2.612 1.00 0.00 H new ATOM 0 HG CYS A 12 -0.632 -7.947 -0.657 1.00 0.00 H new ATOM 67 N PRO A 13 2.730 -8.247 -5.409 1.00 0.00 N ATOM 68 CA PRO A 13 3.952 -8.790 -6.015 1.00 0.00 C ATOM 69 C PRO A 13 4.770 -9.615 -5.027 1.00 0.00 C ATOM 70 O PRO A 13 5.616 -10.418 -5.418 1.00 0.00 O ATOM 71 CB PRO A 13 4.728 -7.544 -6.453 1.00 0.00 C ATOM 72 CG PRO A 13 4.170 -6.429 -5.635 1.00 0.00 C ATOM 73 CD PRO A 13 2.728 -6.773 -5.407 1.00 0.00 C ATOM 0 HA PRO A 13 3.729 -9.471 -6.836 1.00 0.00 H new ATOM 0 HB2 PRO A 13 5.797 -7.664 -6.278 1.00 0.00 H new ATOM 0 HB3 PRO A 13 4.599 -7.354 -7.518 1.00 0.00 H new ATOM 0 HG2 PRO A 13 4.703 -6.333 -4.689 1.00 0.00 H new ATOM 0 HG3 PRO A 13 4.267 -5.476 -6.155 1.00 0.00 H new ATOM 0 HD2 PRO A 13 2.363 -6.372 -4.462 1.00 0.00 H new ATOM 0 HD3 PRO A 13 2.089 -6.370 -6.192 1.00 0.00 H new ATOM 81 N THR A 14 4.510 -9.408 -3.746 1.00 0.00 N ATOM 82 CA THR A 14 5.195 -10.130 -2.694 1.00 0.00 C ATOM 83 C THR A 14 4.703 -11.581 -2.644 1.00 0.00 C ATOM 84 O THR A 14 3.537 -11.836 -2.340 1.00 0.00 O ATOM 85 CB THR A 14 4.950 -9.440 -1.344 1.00 0.00 C ATOM 86 OG1 THR A 14 3.883 -8.488 -1.482 1.00 0.00 O ATOM 87 CG2 THR A 14 6.203 -8.726 -0.859 1.00 0.00 C ATOM 0 H THR A 14 3.820 -8.736 -3.410 1.00 0.00 H new ATOM 0 HA THR A 14 6.265 -10.131 -2.902 1.00 0.00 H new ATOM 0 HB THR A 14 4.682 -10.202 -0.612 1.00 0.00 H new ATOM 0 HG1 THR A 14 3.798 -7.970 -0.655 1.00 0.00 H new ATOM 0 HG21 THR A 14 6.001 -8.246 0.099 1.00 0.00 H new ATOM 0 HG22 THR A 14 7.010 -9.449 -0.740 1.00 0.00 H new ATOM 0 HG23 THR A 14 6.497 -7.971 -1.588 1.00 0.00 H new ATOM 95 N PRO A 15 5.586 -12.547 -2.955 1.00 0.00 N ATOM 96 CA PRO A 15 5.236 -13.975 -2.972 1.00 0.00 C ATOM 97 C PRO A 15 4.745 -14.501 -1.626 1.00 0.00 C ATOM 98 O PRO A 15 3.919 -15.408 -1.574 1.00 0.00 O ATOM 99 CB PRO A 15 6.545 -14.669 -3.367 1.00 0.00 C ATOM 100 CG PRO A 15 7.368 -13.606 -4.008 1.00 0.00 C ATOM 101 CD PRO A 15 6.993 -12.325 -3.325 1.00 0.00 C ATOM 0 HA PRO A 15 4.408 -14.162 -3.656 1.00 0.00 H new ATOM 0 HB2 PRO A 15 7.049 -15.086 -2.495 1.00 0.00 H new ATOM 0 HB3 PRO A 15 6.362 -15.495 -4.055 1.00 0.00 H new ATOM 0 HG2 PRO A 15 8.432 -13.813 -3.892 1.00 0.00 H new ATOM 0 HG3 PRO A 15 7.169 -13.550 -5.078 1.00 0.00 H new ATOM 0 HD2 PRO A 15 7.616 -12.137 -2.450 1.00 0.00 H new ATOM 0 HD3 PRO A 15 7.106 -11.467 -3.987 1.00 0.00 H new ATOM 109 N GLY A 16 5.246 -13.932 -0.542 1.00 0.00 N ATOM 110 CA GLY A 16 4.837 -14.373 0.776 1.00 0.00 C ATOM 111 C GLY A 16 3.563 -13.704 1.243 1.00 0.00 C ATOM 112 O GLY A 16 2.926 -14.164 2.191 1.00 0.00 O ATOM 0 H GLY A 16 5.928 -13.173 -0.550 1.00 0.00 H new ATOM 0 HA2 GLY A 16 4.693 -15.453 0.765 1.00 0.00 H new ATOM 0 HA3 GLY A 16 5.635 -14.165 1.489 1.00 0.00 H new ATOM 116 N CYS A 17 3.186 -12.621 0.579 1.00 0.00 N ATOM 117 CA CYS A 17 1.983 -11.888 0.942 1.00 0.00 C ATOM 118 C CYS A 17 0.774 -12.432 0.199 1.00 0.00 C ATOM 119 O CYS A 17 0.835 -12.707 -1.001 1.00 0.00 O ATOM 120 CB CYS A 17 2.155 -10.397 0.660 1.00 0.00 C ATOM 121 SG CYS A 17 1.043 -9.334 1.608 1.00 0.00 S ATOM 0 H CYS A 17 3.696 -12.231 -0.214 1.00 0.00 H new ATOM 0 HA CYS A 17 1.816 -12.021 2.011 1.00 0.00 H new ATOM 0 HB2 CYS A 17 3.185 -10.113 0.878 1.00 0.00 H new ATOM 0 HB3 CYS A 17 1.993 -10.218 -0.403 1.00 0.00 H new ATOM 0 HG CYS A 17 1.302 -8.088 1.342 1.00 0.00 H new ATOM 127 N ASP A 18 -0.323 -12.583 0.927 1.00 0.00 N ATOM 128 CA ASP A 18 -1.565 -13.098 0.371 1.00 0.00 C ATOM 129 C ASP A 18 -2.403 -11.971 -0.223 1.00 0.00 C ATOM 130 O ASP A 18 -3.010 -12.130 -1.282 1.00 0.00 O ATOM 131 CB ASP A 18 -2.366 -13.829 1.457 1.00 0.00 C ATOM 132 CG ASP A 18 -2.762 -12.912 2.596 1.00 0.00 C ATOM 133 OD1 ASP A 18 -1.876 -12.229 3.157 1.00 0.00 O ATOM 134 OD2 ASP A 18 -3.963 -12.855 2.919 1.00 0.00 O ATOM 0 H ASP A 18 -0.377 -12.352 1.919 1.00 0.00 H new ATOM 0 HA ASP A 18 -1.317 -13.800 -0.426 1.00 0.00 H new ATOM 0 HB2 ASP A 18 -3.263 -14.262 1.014 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -1.773 -14.655 1.848 1.00 0.00 H new ATOM 139 N GLY A 19 -2.429 -10.832 0.456 1.00 0.00 N ATOM 140 CA GLY A 19 -3.190 -9.698 -0.031 1.00 0.00 C ATOM 141 C GLY A 19 -4.302 -9.276 0.914 1.00 0.00 C ATOM 142 O GLY A 19 -5.009 -8.301 0.651 1.00 0.00 O ATOM 0 H GLY A 19 -1.937 -10.673 1.335 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -2.516 -8.856 -0.188 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -3.621 -9.947 -1.001 1.00 0.00 H new ATOM 146 N SER A 20 -4.472 -10.009 2.000 1.00 0.00 N ATOM 147 CA SER A 20 -5.501 -9.687 2.977 1.00 0.00 C ATOM 148 C SER A 20 -4.863 -9.156 4.257 1.00 0.00 C ATOM 149 O SER A 20 -3.979 -9.797 4.830 1.00 0.00 O ATOM 150 CB SER A 20 -6.349 -10.923 3.279 1.00 0.00 C ATOM 151 OG SER A 20 -6.291 -11.862 2.213 1.00 0.00 O ATOM 0 H SER A 20 -3.912 -10.831 2.229 1.00 0.00 H new ATOM 0 HA SER A 20 -6.148 -8.914 2.563 1.00 0.00 H new ATOM 0 HB2 SER A 20 -5.998 -11.391 4.199 1.00 0.00 H new ATOM 0 HB3 SER A 20 -7.384 -10.625 3.448 1.00 0.00 H new ATOM 0 HG SER A 20 -5.535 -12.470 2.353 1.00 0.00 H new ATOM 157 N GLY A 21 -5.300 -7.984 4.695 1.00 0.00 N ATOM 158 CA GLY A 21 -4.755 -7.397 5.899 1.00 0.00 C ATOM 159 C GLY A 21 -4.031 -6.091 5.630 1.00 0.00 C ATOM 160 O GLY A 21 -3.995 -5.611 4.491 1.00 0.00 O ATOM 0 H GLY A 21 -6.023 -7.430 4.237 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -5.561 -7.222 6.612 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -4.066 -8.102 6.364 1.00 0.00 H new ATOM 164 N HIS A 22 -3.457 -5.524 6.683 1.00 0.00 N ATOM 165 CA HIS A 22 -2.718 -4.272 6.606 1.00 0.00 C ATOM 166 C HIS A 22 -1.960 -4.058 7.909 1.00 0.00 C ATOM 167 O HIS A 22 -2.365 -4.569 8.956 1.00 0.00 O ATOM 168 CB HIS A 22 -3.672 -3.098 6.362 1.00 0.00 C ATOM 169 CG HIS A 22 -2.998 -1.867 5.844 1.00 0.00 C ATOM 170 ND1 HIS A 22 -3.100 -0.668 6.505 1.00 0.00 N ATOM 171 CD2 HIS A 22 -2.245 -1.699 4.730 1.00 0.00 C ATOM 172 CE1 HIS A 22 -2.411 0.198 5.782 1.00 0.00 C ATOM 173 NE2 HIS A 22 -1.876 -0.380 4.698 1.00 0.00 N ATOM 0 H HIS A 22 -3.492 -5.923 7.621 1.00 0.00 H new ATOM 0 HA HIS A 22 -2.016 -4.324 5.774 1.00 0.00 H new ATOM 0 HB2 HIS A 22 -4.438 -3.407 5.651 1.00 0.00 H new ATOM 0 HB3 HIS A 22 -4.181 -2.856 7.295 1.00 0.00 H new ATOM 0 HD2 HIS A 22 -1.986 -2.458 4.007 1.00 0.00 H new ATOM 0 HE1 HIS A 22 -2.294 1.242 6.034 1.00 0.00 H new ATOM 0 HE2 HIS A 22 -1.304 0.074 3.986 1.00 0.00 H new ATOM 181 N ILE A 23 -0.863 -3.319 7.851 1.00 0.00 N ATOM 182 CA ILE A 23 -0.070 -3.051 9.043 1.00 0.00 C ATOM 183 C ILE A 23 -0.819 -2.116 9.989 1.00 0.00 C ATOM 184 O ILE A 23 -1.213 -2.512 11.083 1.00 0.00 O ATOM 185 CB ILE A 23 1.301 -2.429 8.695 1.00 0.00 C ATOM 186 CG1 ILE A 23 2.022 -3.257 7.628 1.00 0.00 C ATOM 187 CG2 ILE A 23 2.169 -2.308 9.943 1.00 0.00 C ATOM 188 CD1 ILE A 23 2.410 -4.646 8.088 1.00 0.00 C ATOM 0 H ILE A 23 -0.502 -2.895 6.996 1.00 0.00 H new ATOM 0 HA ILE A 23 0.101 -4.010 9.532 1.00 0.00 H new ATOM 0 HB ILE A 23 1.124 -1.431 8.294 1.00 0.00 H new ATOM 0 HG12 ILE A 23 1.379 -3.341 6.752 1.00 0.00 H new ATOM 0 HG13 ILE A 23 2.920 -2.725 7.314 1.00 0.00 H new ATOM 0 HG21 ILE A 23 3.130 -1.868 9.677 1.00 0.00 H new ATOM 0 HG22 ILE A 23 1.669 -1.672 10.674 1.00 0.00 H new ATOM 0 HG23 ILE A 23 2.329 -3.297 10.372 1.00 0.00 H new ATOM 0 HD11 ILE A 23 2.916 -5.170 7.277 1.00 0.00 H new ATOM 0 HD12 ILE A 23 3.079 -4.572 8.945 1.00 0.00 H new ATOM 0 HD13 ILE A 23 1.515 -5.198 8.374 1.00 0.00 H new ATOM 200 N THR A 24 -1.029 -0.880 9.549 1.00 0.00 N ATOM 201 CA THR A 24 -1.721 0.121 10.349 1.00 0.00 C ATOM 202 C THR A 24 -3.191 -0.241 10.567 1.00 0.00 C ATOM 203 O THR A 24 -3.766 0.065 11.609 1.00 0.00 O ATOM 204 CB THR A 24 -1.626 1.495 9.671 1.00 0.00 C ATOM 205 OG1 THR A 24 -0.971 1.354 8.402 1.00 0.00 O ATOM 206 CG2 THR A 24 -0.859 2.484 10.537 1.00 0.00 C ATOM 0 H THR A 24 -0.726 -0.546 8.634 1.00 0.00 H new ATOM 0 HA THR A 24 -1.234 0.154 11.324 1.00 0.00 H new ATOM 0 HB THR A 24 -2.635 1.881 9.529 1.00 0.00 H new ATOM 0 HG1 THR A 24 -0.910 2.230 7.966 1.00 0.00 H new ATOM 0 HG21 THR A 24 -0.808 3.448 10.031 1.00 0.00 H new ATOM 0 HG22 THR A 24 -1.369 2.603 11.493 1.00 0.00 H new ATOM 0 HG23 THR A 24 0.151 2.111 10.709 1.00 0.00 H new ATOM 214 N GLY A 25 -3.793 -0.890 9.577 1.00 0.00 N ATOM 215 CA GLY A 25 -5.185 -1.287 9.685 1.00 0.00 C ATOM 216 C GLY A 25 -6.108 -0.362 8.928 1.00 0.00 C ATOM 217 O GLY A 25 -7.328 -0.423 9.075 1.00 0.00 O ATOM 0 H GLY A 25 -3.341 -1.149 8.700 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -5.301 -2.302 9.305 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -5.474 -1.305 10.736 1.00 0.00 H new ATOM 221 N ASN A 26 -5.525 0.494 8.106 1.00 0.00 N ATOM 222 CA ASN A 26 -6.299 1.435 7.312 1.00 0.00 C ATOM 223 C ASN A 26 -6.956 0.704 6.147 1.00 0.00 C ATOM 224 O ASN A 26 -7.974 1.138 5.614 1.00 0.00 O ATOM 225 CB ASN A 26 -5.396 2.561 6.798 1.00 0.00 C ATOM 226 CG ASN A 26 -6.160 3.658 6.079 1.00 0.00 C ATOM 227 OD1 ASN A 26 -6.627 4.619 6.688 1.00 0.00 O ATOM 228 ND2 ASN A 26 -6.274 3.536 4.769 1.00 0.00 N ATOM 0 H ASN A 26 -4.516 0.557 7.970 1.00 0.00 H new ATOM 0 HA ASN A 26 -7.077 1.876 7.936 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -4.854 2.995 7.638 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -4.652 2.141 6.121 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -6.761 4.252 4.231 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -5.875 2.726 4.296 1.00 0.00 H new ATOM 235 N TYR A 27 -6.373 -0.428 5.778 1.00 0.00 N ATOM 236 CA TYR A 27 -6.878 -1.233 4.678 1.00 0.00 C ATOM 237 C TYR A 27 -7.372 -2.582 5.172 1.00 0.00 C ATOM 238 O TYR A 27 -7.022 -3.022 6.267 1.00 0.00 O ATOM 239 CB TYR A 27 -5.779 -1.471 3.644 1.00 0.00 C ATOM 240 CG TYR A 27 -5.582 -0.345 2.665 1.00 0.00 C ATOM 241 CD1 TYR A 27 -5.077 0.878 3.071 1.00 0.00 C ATOM 242 CD2 TYR A 27 -5.877 -0.521 1.323 1.00 0.00 C ATOM 243 CE1 TYR A 27 -4.877 1.897 2.168 1.00 0.00 C ATOM 244 CE2 TYR A 27 -5.670 0.490 0.411 1.00 0.00 C ATOM 245 CZ TYR A 27 -5.173 1.699 0.839 1.00 0.00 C ATOM 246 OH TYR A 27 -4.939 2.703 -0.072 1.00 0.00 O ATOM 0 H TYR A 27 -5.543 -0.811 6.230 1.00 0.00 H new ATOM 0 HA TYR A 27 -7.706 -0.686 4.226 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -4.839 -1.648 4.167 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -6.012 -2.380 3.089 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -4.836 1.035 4.112 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -6.276 -1.467 0.986 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -4.489 2.848 2.501 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -5.896 0.335 -0.633 1.00 0.00 H new ATOM 0 HH TYR A 27 -5.202 2.401 -0.966 1.00 0.00 H new ATOM 256 N ALA A 28 -8.196 -3.219 4.356 1.00 0.00 N ATOM 257 CA ALA A 28 -8.713 -4.540 4.659 1.00 0.00 C ATOM 258 C ALA A 28 -8.056 -5.551 3.727 1.00 0.00 C ATOM 259 O ALA A 28 -7.750 -6.680 4.109 1.00 0.00 O ATOM 260 CB ALA A 28 -10.227 -4.568 4.511 1.00 0.00 C ATOM 0 H ALA A 28 -8.523 -2.836 3.469 1.00 0.00 H new ATOM 0 HA ALA A 28 -8.479 -4.798 5.692 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -10.597 -5.567 4.742 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -10.673 -3.848 5.197 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -10.497 -4.309 3.487 1.00 0.00 H new ATOM 266 N SER A 29 -7.837 -5.122 2.493 1.00 0.00 N ATOM 267 CA SER A 29 -7.197 -5.945 1.482 1.00 0.00 C ATOM 268 C SER A 29 -6.415 -5.049 0.524 1.00 0.00 C ATOM 269 O SER A 29 -6.857 -3.947 0.192 1.00 0.00 O ATOM 270 CB SER A 29 -8.231 -6.778 0.722 1.00 0.00 C ATOM 271 OG SER A 29 -8.885 -7.693 1.585 1.00 0.00 O ATOM 0 H SER A 29 -8.099 -4.192 2.166 1.00 0.00 H new ATOM 0 HA SER A 29 -6.510 -6.637 1.968 1.00 0.00 H new ATOM 0 HB2 SER A 29 -8.967 -6.118 0.262 1.00 0.00 H new ATOM 0 HB3 SER A 29 -7.741 -7.322 -0.086 1.00 0.00 H new ATOM 0 HG SER A 29 -9.542 -8.212 1.075 1.00 0.00 H new ATOM 277 N HIS A 30 -5.247 -5.510 0.108 1.00 0.00 N ATOM 278 CA HIS A 30 -4.397 -4.750 -0.793 1.00 0.00 C ATOM 279 C HIS A 30 -3.795 -5.681 -1.838 1.00 0.00 C ATOM 280 O HIS A 30 -3.783 -6.894 -1.649 1.00 0.00 O ATOM 281 CB HIS A 30 -3.289 -4.037 -0.004 1.00 0.00 C ATOM 282 CG HIS A 30 -2.345 -4.968 0.699 1.00 0.00 C ATOM 283 ND1 HIS A 30 -2.575 -5.498 1.948 1.00 0.00 N ATOM 284 CD2 HIS A 30 -1.153 -5.471 0.294 1.00 0.00 C ATOM 285 CE1 HIS A 30 -1.542 -6.287 2.256 1.00 0.00 C ATOM 286 NE2 HIS A 30 -0.649 -6.307 1.285 1.00 0.00 N ATOM 0 H HIS A 30 -4.864 -6.414 0.383 1.00 0.00 H new ATOM 0 HA HIS A 30 -4.997 -3.994 -1.299 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -2.720 -3.406 -0.686 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -3.748 -3.377 0.732 1.00 0.00 H new ATOM 0 HD1 HIS A 30 -3.390 -5.320 2.535 1.00 0.00 H new ATOM 0 HD2 HIS A 30 -0.671 -5.257 -0.648 1.00 0.00 H new ATOM 0 HE1 HIS A 30 -1.450 -6.837 3.181 1.00 0.00 H new ATOM 294 N ARG A 31 -3.313 -5.123 -2.940 1.00 0.00 N ATOM 295 CA ARG A 31 -2.709 -5.927 -4.002 1.00 0.00 C ATOM 296 C ARG A 31 -1.401 -5.300 -4.464 1.00 0.00 C ATOM 297 O ARG A 31 -1.040 -5.378 -5.636 1.00 0.00 O ATOM 298 CB ARG A 31 -3.668 -6.060 -5.188 1.00 0.00 C ATOM 299 CG ARG A 31 -4.993 -6.719 -4.836 1.00 0.00 C ATOM 300 CD ARG A 31 -4.801 -8.172 -4.444 1.00 0.00 C ATOM 301 NE ARG A 31 -5.406 -8.481 -3.150 1.00 0.00 N ATOM 302 CZ ARG A 31 -6.196 -9.530 -2.921 1.00 0.00 C ATOM 303 NH1 ARG A 31 -6.482 -10.389 -3.897 1.00 0.00 N ATOM 304 NH2 ARG A 31 -6.688 -9.728 -1.704 1.00 0.00 N ATOM 0 H ARG A 31 -3.327 -4.120 -3.125 1.00 0.00 H new ATOM 0 HA ARG A 31 -2.504 -6.920 -3.602 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -3.863 -5.069 -5.598 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -3.182 -6.640 -5.973 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -5.463 -6.178 -4.015 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -5.670 -6.657 -5.688 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -5.238 -8.813 -5.209 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -3.735 -8.399 -4.408 1.00 0.00 H new ATOM 0 HE ARG A 31 -5.211 -7.853 -2.371 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -6.096 -10.248 -4.830 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -7.088 -11.189 -3.711 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -6.461 -9.079 -0.950 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -7.293 -10.529 -1.523 1.00 0.00 H new ATOM 318 N SER A 32 -0.697 -4.686 -3.529 1.00 0.00 N ATOM 319 CA SER A 32 0.573 -4.032 -3.816 1.00 0.00 C ATOM 320 C SER A 32 1.434 -4.011 -2.561 1.00 0.00 C ATOM 321 O SER A 32 1.071 -4.618 -1.555 1.00 0.00 O ATOM 322 CB SER A 32 0.324 -2.606 -4.301 1.00 0.00 C ATOM 323 OG SER A 32 -0.726 -2.004 -3.563 1.00 0.00 O ATOM 0 H SER A 32 -0.986 -4.625 -2.553 1.00 0.00 H new ATOM 0 HA SER A 32 1.094 -4.586 -4.597 1.00 0.00 H new ATOM 0 HB2 SER A 32 1.234 -2.016 -4.196 1.00 0.00 H new ATOM 0 HB3 SER A 32 0.071 -2.616 -5.361 1.00 0.00 H new ATOM 0 HG SER A 32 -0.871 -1.090 -3.886 1.00 0.00 H new ATOM 329 N LEU A 33 2.555 -3.307 -2.610 1.00 0.00 N ATOM 330 CA LEU A 33 3.449 -3.208 -1.462 1.00 0.00 C ATOM 331 C LEU A 33 2.980 -2.110 -0.509 1.00 0.00 C ATOM 332 O LEU A 33 3.785 -1.366 0.049 1.00 0.00 O ATOM 333 CB LEU A 33 4.881 -2.921 -1.924 1.00 0.00 C ATOM 334 CG LEU A 33 5.492 -3.979 -2.841 1.00 0.00 C ATOM 335 CD1 LEU A 33 6.913 -3.595 -3.216 1.00 0.00 C ATOM 336 CD2 LEU A 33 5.462 -5.348 -2.179 1.00 0.00 C ATOM 0 H LEU A 33 2.869 -2.794 -3.434 1.00 0.00 H new ATOM 0 HA LEU A 33 3.432 -4.161 -0.933 1.00 0.00 H new ATOM 0 HB2 LEU A 33 4.893 -1.962 -2.443 1.00 0.00 H new ATOM 0 HB3 LEU A 33 5.516 -2.815 -1.044 1.00 0.00 H new ATOM 0 HG LEU A 33 4.896 -4.031 -3.752 1.00 0.00 H new ATOM 0 HD11 LEU A 33 7.336 -4.358 -3.870 1.00 0.00 H new ATOM 0 HD12 LEU A 33 6.906 -2.636 -3.735 1.00 0.00 H new ATOM 0 HD13 LEU A 33 7.518 -3.515 -2.313 1.00 0.00 H new ATOM 0 HD21 LEU A 33 5.902 -6.086 -2.850 1.00 0.00 H new ATOM 0 HD22 LEU A 33 6.032 -5.316 -1.251 1.00 0.00 H new ATOM 0 HD23 LEU A 33 4.430 -5.625 -1.962 1.00 0.00 H new ATOM 348 N SER A 34 1.673 -2.021 -0.321 1.00 0.00 N ATOM 349 CA SER A 34 1.092 -1.020 0.555 1.00 0.00 C ATOM 350 C SER A 34 0.688 -1.630 1.891 1.00 0.00 C ATOM 351 O SER A 34 -0.459 -2.036 2.078 1.00 0.00 O ATOM 352 CB SER A 34 -0.121 -0.372 -0.109 1.00 0.00 C ATOM 353 OG SER A 34 0.202 0.887 -0.688 1.00 0.00 O ATOM 0 H SER A 34 0.992 -2.635 -0.767 1.00 0.00 H new ATOM 0 HA SER A 34 1.848 -0.257 0.740 1.00 0.00 H new ATOM 0 HB2 SER A 34 -0.512 -1.037 -0.880 1.00 0.00 H new ATOM 0 HB3 SER A 34 -0.912 -0.240 0.629 1.00 0.00 H new ATOM 0 HG SER A 34 -0.598 1.270 -1.105 1.00 0.00 H new ATOM 359 N GLY A 35 1.647 -1.697 2.806 1.00 0.00 N ATOM 360 CA GLY A 35 1.388 -2.246 4.123 1.00 0.00 C ATOM 361 C GLY A 35 1.213 -3.751 4.107 1.00 0.00 C ATOM 362 O GLY A 35 0.198 -4.268 4.572 1.00 0.00 O ATOM 0 H GLY A 35 2.605 -1.379 2.658 1.00 0.00 H new ATOM 0 HA2 GLY A 35 2.212 -1.988 4.788 1.00 0.00 H new ATOM 0 HA3 GLY A 35 0.490 -1.785 4.534 1.00 0.00 H new ATOM 366 N CYS A 36 2.202 -4.451 3.573 1.00 0.00 N ATOM 367 CA CYS A 36 2.156 -5.902 3.498 1.00 0.00 C ATOM 368 C CYS A 36 2.569 -6.529 4.828 1.00 0.00 C ATOM 369 O CYS A 36 3.713 -6.383 5.260 1.00 0.00 O ATOM 370 CB CYS A 36 3.078 -6.404 2.384 1.00 0.00 C ATOM 371 SG CYS A 36 2.516 -6.009 0.714 1.00 0.00 S ATOM 0 H CYS A 36 3.049 -4.036 3.184 1.00 0.00 H new ATOM 0 HA CYS A 36 1.130 -6.197 3.277 1.00 0.00 H new ATOM 0 HB2 CYS A 36 4.070 -5.977 2.531 1.00 0.00 H new ATOM 0 HB3 CYS A 36 3.180 -7.486 2.473 1.00 0.00 H new ATOM 0 HG CYS A 36 1.227 -6.165 0.642 1.00 0.00 H new ATOM 377 N PRO A 37 1.644 -7.242 5.496 1.00 0.00 N ATOM 378 CA PRO A 37 1.931 -7.898 6.775 1.00 0.00 C ATOM 379 C PRO A 37 2.808 -9.130 6.589 1.00 0.00 C ATOM 380 O PRO A 37 3.414 -9.636 7.535 1.00 0.00 O ATOM 381 CB PRO A 37 0.547 -8.293 7.290 1.00 0.00 C ATOM 382 CG PRO A 37 -0.287 -8.446 6.066 1.00 0.00 C ATOM 383 CD PRO A 37 0.245 -7.453 5.069 1.00 0.00 C ATOM 0 HA PRO A 37 2.479 -7.252 7.461 1.00 0.00 H new ATOM 0 HB2 PRO A 37 0.587 -9.222 7.859 1.00 0.00 H new ATOM 0 HB3 PRO A 37 0.139 -7.530 7.953 1.00 0.00 H new ATOM 0 HG2 PRO A 37 -0.223 -9.462 5.676 1.00 0.00 H new ATOM 0 HG3 PRO A 37 -1.338 -8.254 6.284 1.00 0.00 H new ATOM 0 HD2 PRO A 37 0.191 -7.840 4.051 1.00 0.00 H new ATOM 0 HD3 PRO A 37 -0.324 -6.523 5.087 1.00 0.00 H new ATOM 391 N ARG A 38 2.869 -9.601 5.353 1.00 0.00 N ATOM 392 CA ARG A 38 3.668 -10.764 5.006 1.00 0.00 C ATOM 393 C ARG A 38 4.702 -10.381 3.955 1.00 0.00 C ATOM 394 O ARG A 38 4.835 -11.034 2.920 1.00 0.00 O ATOM 395 CB ARG A 38 2.765 -11.893 4.497 1.00 0.00 C ATOM 396 CG ARG A 38 2.058 -12.651 5.608 1.00 0.00 C ATOM 397 CD ARG A 38 0.553 -12.696 5.398 1.00 0.00 C ATOM 398 NE ARG A 38 -0.166 -12.715 6.670 1.00 0.00 N ATOM 399 CZ ARG A 38 -1.402 -12.241 6.845 1.00 0.00 C ATOM 400 NH1 ARG A 38 -2.124 -11.829 5.805 1.00 0.00 N ATOM 401 NH2 ARG A 38 -1.928 -12.209 8.063 1.00 0.00 N ATOM 0 H ARG A 38 2.368 -9.189 4.566 1.00 0.00 H new ATOM 0 HA ARG A 38 4.190 -11.121 5.894 1.00 0.00 H new ATOM 0 HB2 ARG A 38 2.019 -11.474 3.822 1.00 0.00 H new ATOM 0 HB3 ARG A 38 3.365 -12.593 3.915 1.00 0.00 H new ATOM 0 HG2 ARG A 38 2.448 -13.668 5.658 1.00 0.00 H new ATOM 0 HG3 ARG A 38 2.277 -12.178 6.566 1.00 0.00 H new ATOM 0 HD2 ARG A 38 0.240 -11.830 4.815 1.00 0.00 H new ATOM 0 HD3 ARG A 38 0.292 -13.581 4.818 1.00 0.00 H new ATOM 0 HE ARG A 38 0.308 -13.117 7.479 1.00 0.00 H new ATOM 0 HH11 ARG A 38 -1.734 -11.874 4.864 1.00 0.00 H new ATOM 0 HH12 ARG A 38 -3.067 -11.469 5.950 1.00 0.00 H new ATOM 0 HH21 ARG A 38 -1.388 -12.546 8.861 1.00 0.00 H new ATOM 0 HH22 ARG A 38 -2.872 -11.848 8.202 1.00 0.00 H new ATOM 415 N ALA A 39 5.418 -9.299 4.227 1.00 0.00 N ATOM 416 CA ALA A 39 6.438 -8.805 3.317 1.00 0.00 C ATOM 417 C ALA A 39 7.764 -9.503 3.568 1.00 0.00 C ATOM 418 O ALA A 39 8.429 -9.178 4.575 1.00 0.00 O ATOM 419 CB ALA A 39 6.591 -7.300 3.471 1.00 0.00 C ATOM 420 OXT ALA A 39 8.139 -10.379 2.760 1.00 0.00 O ATOM 0 H ALA A 39 5.309 -8.745 5.076 1.00 0.00 H new ATOM 0 HA ALA A 39 6.127 -9.023 2.295 1.00 0.00 H new ATOM 0 HB1 ALA A 39 7.358 -6.940 2.785 1.00 0.00 H new ATOM 0 HB2 ALA A 39 5.643 -6.813 3.244 1.00 0.00 H new ATOM 0 HB3 ALA A 39 6.882 -7.067 4.495 1.00 0.00 H new