USER MOD reduce.3.24.130724 H: found=0, std=0, add=221, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 221 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 Single : A 4 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ -172:sc=-0.00151 (180deg=-0.0743) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 HIS : no HD1:sc= -0.0225 K(o=-0.022,f=-3.5!) USER MOD ----------------------------------------------------------------- ATOM 33 N CYS A 3 16.054 12.959 18.752 1.00 0.00 N ATOM 34 CA CYS A 3 17.003 14.001 18.362 1.00 0.00 C ATOM 35 C CYS A 3 16.967 14.163 16.836 1.00 0.00 C ATOM 36 O CYS A 3 17.183 13.184 16.114 1.00 0.00 O ATOM 37 CB CYS A 3 18.399 13.587 18.832 1.00 0.00 C ATOM 38 SG CYS A 3 19.623 14.917 18.793 1.00 0.00 S ATOM 0 HA CYS A 3 16.742 14.955 18.819 1.00 0.00 H new ATOM 0 HB2 CYS A 3 18.328 13.204 19.850 1.00 0.00 H new ATOM 0 HB3 CYS A 3 18.751 12.766 18.207 1.00 0.00 H new ATOM 43 N ASN A 4 16.672 15.356 16.315 1.00 0.00 N ATOM 44 CA ASN A 4 16.498 15.550 14.877 1.00 0.00 C ATOM 45 C ASN A 4 17.825 15.862 14.176 1.00 0.00 C ATOM 46 O ASN A 4 18.740 16.425 14.772 1.00 0.00 O ATOM 47 CB ASN A 4 15.420 16.618 14.643 1.00 0.00 C ATOM 48 CG ASN A 4 14.042 16.067 14.961 1.00 0.00 C ATOM 49 OD1 ASN A 4 13.521 16.204 16.058 1.00 0.00 O ATOM 50 ND2 ASN A 4 13.449 15.372 14.023 1.00 0.00 N ATOM 0 H ASN A 4 16.549 16.203 16.870 1.00 0.00 H new ATOM 0 HA ASN A 4 16.155 14.620 14.423 1.00 0.00 H new ATOM 0 HB2 ASN A 4 15.622 17.489 15.267 1.00 0.00 H new ATOM 0 HB3 ASN A 4 15.453 16.954 13.607 1.00 0.00 H new ATOM 0 HD21 ASN A 4 12.544 14.939 14.204 1.00 0.00 H new ATOM 0 HD22 ASN A 4 13.892 15.264 13.111 1.00 0.00 H new ATOM 57 N LEU A 5 17.895 15.554 12.877 1.00 0.00 N ATOM 58 CA LEU A 5 19.038 15.884 12.022 1.00 0.00 C ATOM 59 C LEU A 5 18.535 16.511 10.718 1.00 0.00 C ATOM 60 O LEU A 5 18.703 17.713 10.530 1.00 0.00 O ATOM 61 CB LEU A 5 19.936 14.640 11.845 1.00 0.00 C ATOM 62 CG LEU A 5 21.434 14.915 11.605 1.00 0.00 C ATOM 63 CD1 LEU A 5 21.706 15.872 10.446 1.00 0.00 C ATOM 64 CD2 LEU A 5 22.131 15.465 12.853 1.00 0.00 C ATOM 0 H LEU A 5 17.150 15.062 12.384 1.00 0.00 H new ATOM 0 HA LEU A 5 19.676 16.637 12.485 1.00 0.00 H new ATOM 0 HB2 LEU A 5 19.839 14.017 12.735 1.00 0.00 H new ATOM 0 HB3 LEU A 5 19.555 14.058 11.006 1.00 0.00 H new ATOM 0 HG LEU A 5 21.844 13.938 11.349 1.00 0.00 H new ATOM 0 HD11 LEU A 5 22.781 16.017 10.338 1.00 0.00 H new ATOM 0 HD12 LEU A 5 21.302 15.452 9.525 1.00 0.00 H new ATOM 0 HD13 LEU A 5 21.229 16.831 10.647 1.00 0.00 H new ATOM 0 HD21 LEU A 5 23.184 15.642 12.633 1.00 0.00 H new ATOM 0 HD22 LEU A 5 21.659 16.402 13.150 1.00 0.00 H new ATOM 0 HD23 LEU A 5 22.047 14.743 13.665 1.00 0.00 H new ATOM 76 N ARG A 6 17.796 15.760 9.887 1.00 0.00 N ATOM 77 CA ARG A 6 17.166 16.285 8.659 1.00 0.00 C ATOM 78 C ARG A 6 16.170 17.429 8.909 1.00 0.00 C ATOM 79 O ARG A 6 16.155 18.379 8.129 1.00 0.00 O ATOM 80 CB ARG A 6 16.588 15.139 7.802 1.00 0.00 C ATOM 81 CG ARG A 6 15.548 14.284 8.541 1.00 0.00 C ATOM 82 CD ARG A 6 15.127 13.014 7.802 1.00 0.00 C ATOM 83 NE ARG A 6 14.245 13.315 6.667 1.00 0.00 N ATOM 84 CZ ARG A 6 13.054 12.800 6.422 1.00 0.00 C ATOM 85 NH1 ARG A 6 12.560 11.796 7.087 1.00 0.00 N1+ ATOM 86 NH2 ARG A 6 12.337 13.326 5.480 1.00 0.00 N ATOM 0 H ARG A 6 17.616 14.769 10.045 1.00 0.00 H new ATOM 0 HA ARG A 6 17.958 16.755 8.076 1.00 0.00 H new ATOM 0 HB2 ARG A 6 16.130 15.561 6.907 1.00 0.00 H new ATOM 0 HB3 ARG A 6 17.404 14.497 7.470 1.00 0.00 H new ATOM 0 HG2 ARG A 6 15.952 14.005 9.514 1.00 0.00 H new ATOM 0 HG3 ARG A 6 14.662 14.892 8.725 1.00 0.00 H new ATOM 0 HD2 ARG A 6 16.013 12.489 7.445 1.00 0.00 H new ATOM 0 HD3 ARG A 6 14.616 12.343 8.493 1.00 0.00 H new ATOM 0 HE ARG A 6 14.591 13.998 5.993 1.00 0.00 H new ATOM 0 HH11 ARG A 6 13.099 11.368 7.839 1.00 0.00 H new ATOM 0 HH12 ARG A 6 11.634 11.437 6.856 1.00 0.00 H new ATOM 0 HH21 ARG A 6 12.696 14.119 4.948 1.00 0.00 H new ATOM 0 HH22 ARG A 6 11.413 12.947 5.270 1.00 0.00 H new ATOM 100 N ARG A 7 15.403 17.404 10.012 1.00 0.00 N ATOM 101 CA ARG A 7 14.586 18.553 10.466 1.00 0.00 C ATOM 102 C ARG A 7 15.395 19.601 11.242 1.00 0.00 C ATOM 103 O ARG A 7 15.127 20.793 11.087 1.00 0.00 O ATOM 104 CB ARG A 7 13.374 18.082 11.295 1.00 0.00 C ATOM 105 CG ARG A 7 12.261 17.513 10.403 1.00 0.00 C ATOM 106 CD ARG A 7 11.048 17.050 11.227 1.00 0.00 C ATOM 107 NE ARG A 7 9.908 16.723 10.346 1.00 0.00 N ATOM 108 CZ ARG A 7 8.650 17.102 10.504 1.00 0.00 C ATOM 109 NH1 ARG A 7 8.214 17.618 11.618 1.00 0.00 N1+ ATOM 110 NH2 ARG A 7 7.784 16.976 9.542 1.00 0.00 N ATOM 0 H ARG A 7 15.329 16.587 10.618 1.00 0.00 H new ATOM 0 HA ARG A 7 14.226 19.042 9.561 1.00 0.00 H new ATOM 0 HB2 ARG A 7 13.694 17.321 12.007 1.00 0.00 H new ATOM 0 HB3 ARG A 7 12.983 18.918 11.875 1.00 0.00 H new ATOM 0 HG2 ARG A 7 11.946 18.272 9.687 1.00 0.00 H new ATOM 0 HG3 ARG A 7 12.651 16.674 9.827 1.00 0.00 H new ATOM 0 HD2 ARG A 7 11.318 16.176 11.819 1.00 0.00 H new ATOM 0 HD3 ARG A 7 10.759 17.833 11.928 1.00 0.00 H new ATOM 0 HE ARG A 7 10.112 16.145 9.531 1.00 0.00 H new ATOM 0 HH11 ARG A 7 8.850 17.742 12.406 1.00 0.00 H new ATOM 0 HH12 ARG A 7 7.237 17.898 11.702 1.00 0.00 H new ATOM 0 HH21 ARG A 7 8.070 16.579 8.647 1.00 0.00 H new ATOM 0 HH22 ARG A 7 6.819 17.274 9.683 1.00 0.00 H new ATOM 124 N CYS A 8 16.392 19.186 12.031 1.00 0.00 N ATOM 125 CA CYS A 8 17.233 20.118 12.801 1.00 0.00 C ATOM 126 C CYS A 8 18.070 21.057 11.901 1.00 0.00 C ATOM 127 O CYS A 8 18.111 22.261 12.152 1.00 0.00 O ATOM 128 CB CYS A 8 18.145 19.360 13.777 1.00 0.00 C ATOM 129 SG CYS A 8 19.246 20.486 14.683 1.00 0.00 S ATOM 0 H CYS A 8 16.640 18.204 12.156 1.00 0.00 H new ATOM 0 HA CYS A 8 16.549 20.748 13.370 1.00 0.00 H new ATOM 0 HB2 CYS A 8 17.534 18.801 14.485 1.00 0.00 H new ATOM 0 HB3 CYS A 8 18.742 18.633 13.227 1.00 0.00 H new ATOM 134 N GLU A 9 18.683 20.560 10.817 1.00 0.00 N ATOM 135 CA GLU A 9 19.473 21.389 9.885 1.00 0.00 C ATOM 136 C GLU A 9 18.654 22.565 9.310 1.00 0.00 C ATOM 137 O GLU A 9 19.204 23.653 9.114 1.00 0.00 O ATOM 138 CB GLU A 9 20.063 20.523 8.746 1.00 0.00 C ATOM 139 CG GLU A 9 21.304 19.717 9.181 1.00 0.00 C ATOM 140 CD GLU A 9 21.975 18.913 8.044 1.00 0.00 C ATOM 141 OE1 GLU A 9 23.161 18.516 8.193 1.00 0.00 O ATOM 142 OE2 GLU A 9 21.364 18.673 6.975 1.00 0.00 O1- ATOM 0 H GLU A 9 18.647 19.574 10.559 1.00 0.00 H new ATOM 0 HA GLU A 9 20.294 21.820 10.458 1.00 0.00 H new ATOM 0 HB2 GLU A 9 19.298 19.835 8.387 1.00 0.00 H new ATOM 0 HB3 GLU A 9 20.331 21.168 7.909 1.00 0.00 H new ATOM 0 HG2 GLU A 9 22.037 20.403 9.606 1.00 0.00 H new ATOM 0 HG3 GLU A 9 21.015 19.028 9.975 1.00 0.00 H new ATOM 149 N LEU A 10 17.340 22.386 9.115 1.00 0.00 N ATOM 150 CA LEU A 10 16.408 23.428 8.656 1.00 0.00 C ATOM 151 C LEU A 10 16.080 24.475 9.736 1.00 0.00 C ATOM 152 O LEU A 10 15.835 25.634 9.406 1.00 0.00 O ATOM 153 CB LEU A 10 15.109 22.771 8.148 1.00 0.00 C ATOM 154 CG LEU A 10 15.301 21.705 7.056 1.00 0.00 C ATOM 155 CD1 LEU A 10 13.957 21.072 6.695 1.00 0.00 C ATOM 156 CD2 LEU A 10 15.924 22.292 5.789 1.00 0.00 C ATOM 0 H LEU A 10 16.883 21.489 9.276 1.00 0.00 H new ATOM 0 HA LEU A 10 16.906 23.964 7.848 1.00 0.00 H new ATOM 0 HB2 LEU A 10 14.596 22.314 8.994 1.00 0.00 H new ATOM 0 HB3 LEU A 10 14.453 23.551 7.761 1.00 0.00 H new ATOM 0 HG LEU A 10 15.978 20.952 7.459 1.00 0.00 H new ATOM 0 HD11 LEU A 10 14.106 20.319 5.921 1.00 0.00 H new ATOM 0 HD12 LEU A 10 13.526 20.603 7.580 1.00 0.00 H new ATOM 0 HD13 LEU A 10 13.279 21.842 6.327 1.00 0.00 H new ATOM 0 HD21 LEU A 10 16.042 21.506 5.044 1.00 0.00 H new ATOM 0 HD22 LEU A 10 15.275 23.073 5.393 1.00 0.00 H new ATOM 0 HD23 LEU A 10 16.899 22.717 6.026 1.00 0.00 H new ATOM 168 N SER A 11 16.115 24.096 11.016 1.00 0.00 N ATOM 169 CA SER A 11 16.033 25.044 12.144 1.00 0.00 C ATOM 170 C SER A 11 17.307 25.880 12.236 1.00 0.00 C ATOM 171 O SER A 11 17.253 27.109 12.251 1.00 0.00 O ATOM 172 CB SER A 11 15.792 24.299 13.459 1.00 0.00 C ATOM 173 OG SER A 11 15.602 25.182 14.551 1.00 0.00 O ATOM 0 H SER A 11 16.201 23.122 11.306 1.00 0.00 H new ATOM 0 HA SER A 11 15.191 25.713 11.966 1.00 0.00 H new ATOM 0 HB2 SER A 11 14.916 23.659 13.356 1.00 0.00 H new ATOM 0 HB3 SER A 11 16.641 23.647 13.665 1.00 0.00 H new ATOM 0 HG SER A 11 15.450 24.663 15.368 1.00 0.00 H new ATOM 179 N CYS A 12 18.474 25.230 12.173 1.00 0.00 N ATOM 180 CA CYS A 12 19.767 25.912 12.188 1.00 0.00 C ATOM 181 C CYS A 12 19.932 26.897 11.016 1.00 0.00 C ATOM 182 O CYS A 12 20.468 27.995 11.202 1.00 0.00 O ATOM 183 CB CYS A 12 20.872 24.851 12.197 1.00 0.00 C ATOM 184 SG CYS A 12 20.855 23.747 13.633 1.00 0.00 S ATOM 0 H CYS A 12 18.546 24.214 12.110 1.00 0.00 H new ATOM 0 HA CYS A 12 19.833 26.523 13.088 1.00 0.00 H new ATOM 0 HB2 CYS A 12 20.785 24.249 11.293 1.00 0.00 H new ATOM 0 HB3 CYS A 12 21.839 25.353 12.154 1.00 0.00 H new ATOM 189 N ARG A 13 19.383 26.562 9.838 1.00 0.00 N ATOM 190 CA ARG A 13 19.334 27.429 8.648 1.00 0.00 C ATOM 191 C ARG A 13 18.660 28.788 8.905 1.00 0.00 C ATOM 192 O ARG A 13 19.010 29.762 8.239 1.00 0.00 O ATOM 193 CB ARG A 13 18.659 26.640 7.510 1.00 0.00 C ATOM 194 CG ARG A 13 18.819 27.303 6.135 1.00 0.00 C ATOM 195 CD ARG A 13 18.380 26.387 4.985 1.00 0.00 C ATOM 196 NE ARG A 13 16.920 26.175 4.964 1.00 0.00 N ATOM 197 CZ ARG A 13 16.199 25.708 3.963 1.00 0.00 C ATOM 198 NH1 ARG A 13 16.739 25.209 2.892 1.00 0.00 N1+ ATOM 199 NH2 ARG A 13 14.901 25.738 4.031 1.00 0.00 N ATOM 0 H ARG A 13 18.947 25.653 9.682 1.00 0.00 H new ATOM 0 HA ARG A 13 20.353 27.692 8.363 1.00 0.00 H new ATOM 0 HB2 ARG A 13 19.081 25.636 7.473 1.00 0.00 H new ATOM 0 HB3 ARG A 13 17.597 26.531 7.732 1.00 0.00 H new ATOM 0 HG2 ARG A 13 18.232 28.221 6.108 1.00 0.00 H new ATOM 0 HG3 ARG A 13 19.862 27.587 5.991 1.00 0.00 H new ATOM 0 HD2 ARG A 13 18.695 26.822 4.037 1.00 0.00 H new ATOM 0 HD3 ARG A 13 18.883 25.425 5.078 1.00 0.00 H new ATOM 0 HE ARG A 13 16.413 26.416 5.816 1.00 0.00 H new ATOM 0 HH11 ARG A 13 17.754 25.169 2.804 1.00 0.00 H new ATOM 0 HH12 ARG A 13 16.148 24.858 2.139 1.00 0.00 H new ATOM 0 HH21 ARG A 13 14.442 26.122 4.857 1.00 0.00 H new ATOM 0 HH22 ARG A 13 14.341 25.377 3.258 1.00 0.00 H new ATOM 213 N SER A 14 17.800 28.906 9.926 1.00 0.00 N ATOM 214 CA SER A 14 17.210 30.181 10.372 1.00 0.00 C ATOM 215 C SER A 14 18.256 31.222 10.818 1.00 0.00 C ATOM 216 O SER A 14 18.031 32.423 10.648 1.00 0.00 O ATOM 217 CB SER A 14 16.217 29.911 11.512 1.00 0.00 C ATOM 218 OG SER A 14 15.480 31.075 11.826 1.00 0.00 O ATOM 0 H SER A 14 17.488 28.106 10.476 1.00 0.00 H new ATOM 0 HA SER A 14 16.700 30.613 9.511 1.00 0.00 H new ATOM 0 HB2 SER A 14 15.535 29.111 11.224 1.00 0.00 H new ATOM 0 HB3 SER A 14 16.756 29.568 12.395 1.00 0.00 H new ATOM 0 HG SER A 14 14.853 30.879 12.553 1.00 0.00 H new ATOM 224 N LEU A 15 19.425 30.786 11.314 1.00 0.00 N ATOM 225 CA LEU A 15 20.585 31.623 11.659 1.00 0.00 C ATOM 226 C LEU A 15 21.781 31.329 10.724 1.00 0.00 C ATOM 227 O LEU A 15 22.943 31.584 11.057 1.00 0.00 O ATOM 228 CB LEU A 15 20.906 31.400 13.151 1.00 0.00 C ATOM 229 CG LEU A 15 19.777 31.771 14.130 1.00 0.00 C ATOM 230 CD1 LEU A 15 20.177 31.362 15.550 1.00 0.00 C ATOM 231 CD2 LEU A 15 19.487 33.271 14.127 1.00 0.00 C ATOM 0 H LEU A 15 19.595 29.796 11.493 1.00 0.00 H new ATOM 0 HA LEU A 15 20.359 32.679 11.509 1.00 0.00 H new ATOM 0 HB2 LEU A 15 21.161 30.351 13.298 1.00 0.00 H new ATOM 0 HB3 LEU A 15 21.791 31.982 13.406 1.00 0.00 H new ATOM 0 HG LEU A 15 18.880 31.243 13.807 1.00 0.00 H new ATOM 0 HD11 LEU A 15 19.378 31.625 16.243 1.00 0.00 H new ATOM 0 HD12 LEU A 15 20.348 30.286 15.584 1.00 0.00 H new ATOM 0 HD13 LEU A 15 21.091 31.884 15.835 1.00 0.00 H new ATOM 0 HD21 LEU A 15 18.684 33.488 14.832 1.00 0.00 H new ATOM 0 HD22 LEU A 15 20.384 33.816 14.421 1.00 0.00 H new ATOM 0 HD23 LEU A 15 19.185 33.581 13.127 1.00 0.00 H new ATOM 243 N GLY A 16 21.494 30.712 9.571 1.00 0.00 N ATOM 244 CA GLY A 16 22.448 30.212 8.577 1.00 0.00 C ATOM 245 C GLY A 16 23.341 29.051 9.047 1.00 0.00 C ATOM 246 O GLY A 16 24.243 28.650 8.312 1.00 0.00 O ATOM 0 H GLY A 16 20.529 30.538 9.291 1.00 0.00 H new ATOM 0 HA2 GLY A 16 21.893 29.888 7.696 1.00 0.00 H new ATOM 0 HA3 GLY A 16 23.088 31.037 8.265 1.00 0.00 H new ATOM 250 N LEU A 17 23.117 28.516 10.251 1.00 0.00 N ATOM 251 CA LEU A 17 23.944 27.503 10.916 1.00 0.00 C ATOM 252 C LEU A 17 23.759 26.098 10.330 1.00 0.00 C ATOM 253 O LEU A 17 22.777 25.785 9.652 1.00 0.00 O ATOM 254 CB LEU A 17 23.623 27.446 12.429 1.00 0.00 C ATOM 255 CG LEU A 17 23.684 28.766 13.188 1.00 0.00 C ATOM 256 CD1 LEU A 17 23.119 28.707 14.607 1.00 0.00 C ATOM 257 CD2 LEU A 17 25.116 29.242 13.295 1.00 0.00 C ATOM 0 H LEU A 17 22.314 28.791 10.817 1.00 0.00 H new ATOM 0 HA LEU A 17 24.978 27.807 10.751 1.00 0.00 H new ATOM 0 HB2 LEU A 17 22.623 27.029 12.550 1.00 0.00 H new ATOM 0 HB3 LEU A 17 24.318 26.750 12.899 1.00 0.00 H new ATOM 0 HG LEU A 17 23.063 29.449 12.608 1.00 0.00 H new ATOM 0 HD11 LEU A 17 23.203 29.689 15.073 1.00 0.00 H new ATOM 0 HD12 LEU A 17 22.071 28.411 14.569 1.00 0.00 H new ATOM 0 HD13 LEU A 17 23.680 27.979 15.192 1.00 0.00 H new ATOM 0 HD21 LEU A 17 25.146 30.186 13.839 1.00 0.00 H new ATOM 0 HD22 LEU A 17 25.708 28.497 13.827 1.00 0.00 H new ATOM 0 HD23 LEU A 17 25.527 29.386 12.296 1.00 0.00 H new ATOM 269 N LEU A 18 24.695 25.231 10.696 1.00 0.00 N ATOM 270 CA LEU A 18 24.671 23.787 10.503 1.00 0.00 C ATOM 271 C LEU A 18 24.207 23.116 11.817 1.00 0.00 C ATOM 272 O LEU A 18 24.289 23.759 12.860 1.00 0.00 O ATOM 273 CB LEU A 18 26.091 23.409 10.053 1.00 0.00 C ATOM 274 CG LEU A 18 26.296 21.926 9.752 1.00 0.00 C ATOM 275 CD1 LEU A 18 25.378 21.473 8.618 1.00 0.00 C ATOM 276 CD2 LEU A 18 27.746 21.677 9.345 1.00 0.00 C ATOM 0 H LEU A 18 25.546 25.538 11.166 1.00 0.00 H new ATOM 0 HA LEU A 18 23.967 23.445 9.745 1.00 0.00 H new ATOM 0 HB2 LEU A 18 26.339 23.984 9.161 1.00 0.00 H new ATOM 0 HB3 LEU A 18 26.794 23.708 10.830 1.00 0.00 H new ATOM 0 HG LEU A 18 26.058 21.359 10.652 1.00 0.00 H new ATOM 0 HD11 LEU A 18 25.540 20.414 8.420 1.00 0.00 H new ATOM 0 HD12 LEU A 18 24.339 21.633 8.905 1.00 0.00 H new ATOM 0 HD13 LEU A 18 25.599 22.048 7.719 1.00 0.00 H new ATOM 0 HD21 LEU A 18 27.887 20.618 9.131 1.00 0.00 H new ATOM 0 HD22 LEU A 18 27.979 22.261 8.455 1.00 0.00 H new ATOM 0 HD23 LEU A 18 28.408 21.975 10.158 1.00 0.00 H new ATOM 288 N GLY A 19 23.728 21.863 11.804 1.00 0.00 N ATOM 289 CA GLY A 19 23.234 21.159 13.007 1.00 0.00 C ATOM 290 C GLY A 19 23.807 19.747 13.204 1.00 0.00 C ATOM 291 O GLY A 19 24.040 19.044 12.216 1.00 0.00 O ATOM 0 H GLY A 19 23.670 21.302 10.954 1.00 0.00 H new ATOM 0 HA2 GLY A 19 23.471 21.759 13.886 1.00 0.00 H new ATOM 0 HA3 GLY A 19 22.148 21.091 12.951 1.00 0.00 H new ATOM 295 N LYS A 20 24.030 19.332 14.464 1.00 0.00 N ATOM 296 CA LYS A 20 24.481 17.980 14.880 1.00 0.00 C ATOM 297 C LYS A 20 23.866 17.554 16.222 1.00 0.00 C ATOM 298 O LYS A 20 23.670 18.396 17.097 1.00 0.00 O ATOM 299 CB LYS A 20 26.017 17.911 15.016 1.00 0.00 C ATOM 300 CG LYS A 20 26.781 17.836 13.687 1.00 0.00 C ATOM 301 CD LYS A 20 27.298 19.191 13.184 1.00 0.00 C ATOM 302 CE LYS A 20 27.919 19.062 11.789 1.00 0.00 C ATOM 303 NZ LYS A 20 29.107 18.181 11.792 1.00 0.00 N1+ ATOM 0 H LYS A 20 23.896 19.954 15.261 1.00 0.00 H new ATOM 0 HA LYS A 20 24.146 17.302 14.095 1.00 0.00 H new ATOM 0 HB2 LYS A 20 26.358 18.788 15.565 1.00 0.00 H new ATOM 0 HB3 LYS A 20 26.275 17.039 15.616 1.00 0.00 H new ATOM 0 HG2 LYS A 20 27.626 17.157 13.804 1.00 0.00 H new ATOM 0 HG3 LYS A 20 26.128 17.404 12.929 1.00 0.00 H new ATOM 0 HD2 LYS A 20 26.478 19.909 13.155 1.00 0.00 H new ATOM 0 HD3 LYS A 20 28.040 19.582 13.881 1.00 0.00 H new ATOM 0 HE2 LYS A 20 27.176 18.667 11.096 1.00 0.00 H new ATOM 0 HE3 LYS A 20 28.201 20.050 11.425 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 29.576 18.227 10.865 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 29.769 18.494 12.530 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 28.813 17.202 11.983 1.00 0.00 H new ATOM 317 N CYS A 21 23.606 16.254 16.417 1.00 0.00 N ATOM 318 CA CYS A 21 23.092 15.732 17.692 1.00 0.00 C ATOM 319 C CYS A 21 24.214 15.517 18.723 1.00 0.00 C ATOM 320 O CYS A 21 25.125 14.718 18.492 1.00 0.00 O ATOM 321 CB CYS A 21 22.297 14.439 17.480 1.00 0.00 C ATOM 322 SG CYS A 21 21.402 13.953 18.983 1.00 0.00 S ATOM 0 H CYS A 21 23.744 15.539 15.702 1.00 0.00 H new ATOM 0 HA CYS A 21 22.418 16.488 18.096 1.00 0.00 H new ATOM 0 HB2 CYS A 21 21.589 14.576 16.662 1.00 0.00 H new ATOM 0 HB3 CYS A 21 22.975 13.638 17.184 1.00 0.00 H new ATOM 327 N ILE A 22 24.149 16.191 19.877 1.00 0.00 N ATOM 328 CA ILE A 22 25.193 16.100 20.916 1.00 0.00 C ATOM 329 C ILE A 22 24.909 14.956 21.898 1.00 0.00 C ATOM 330 O ILE A 22 25.668 13.986 21.968 1.00 0.00 O ATOM 331 CB ILE A 22 25.390 17.455 21.631 1.00 0.00 C ATOM 332 CG1 ILE A 22 25.578 18.648 20.666 1.00 0.00 C ATOM 333 CG2 ILE A 22 26.556 17.376 22.629 1.00 0.00 C ATOM 334 CD1 ILE A 22 26.731 18.524 19.661 1.00 0.00 C ATOM 0 H ILE A 22 23.378 16.813 20.121 1.00 0.00 H new ATOM 0 HA ILE A 22 26.136 15.862 20.424 1.00 0.00 H new ATOM 0 HB ILE A 22 24.463 17.648 22.170 1.00 0.00 H new ATOM 0 HG12 ILE A 22 24.651 18.790 20.110 1.00 0.00 H new ATOM 0 HG13 ILE A 22 25.735 19.549 21.259 1.00 0.00 H new ATOM 0 HG21 ILE A 22 26.679 18.340 23.122 1.00 0.00 H new ATOM 0 HG22 ILE A 22 26.345 16.611 23.376 1.00 0.00 H new ATOM 0 HG23 ILE A 22 27.473 17.121 22.098 1.00 0.00 H new ATOM 0 HD11 ILE A 22 26.767 19.417 19.037 1.00 0.00 H new ATOM 0 HD12 ILE A 22 27.673 18.419 20.199 1.00 0.00 H new ATOM 0 HD13 ILE A 22 26.573 17.648 19.032 1.00 0.00 H new ATOM 346 N GLY A 23 23.801 15.054 22.635 1.00 0.00 N ATOM 347 CA GLY A 23 23.372 14.087 23.650 1.00 0.00 C ATOM 348 C GLY A 23 21.854 14.089 23.779 1.00 0.00 C ATOM 349 O GLY A 23 21.299 14.639 24.729 1.00 0.00 O ATOM 0 H GLY A 23 23.154 15.837 22.539 1.00 0.00 H new ATOM 0 HA2 GLY A 23 23.719 13.089 23.380 1.00 0.00 H new ATOM 0 HA3 GLY A 23 23.825 14.333 24.610 1.00 0.00 H new ATOM 353 N GLU A 24 21.183 13.507 22.783 1.00 0.00 N ATOM 354 CA GLU A 24 19.719 13.500 22.614 1.00 0.00 C ATOM 355 C GLU A 24 19.104 14.910 22.455 1.00 0.00 C ATOM 356 O GLU A 24 17.914 15.124 22.692 1.00 0.00 O ATOM 357 CB GLU A 24 19.017 12.612 23.660 1.00 0.00 C ATOM 358 CG GLU A 24 19.546 11.166 23.688 1.00 0.00 C ATOM 359 CD GLU A 24 20.821 11.011 24.528 1.00 0.00 C ATOM 360 OE1 GLU A 24 20.742 11.128 25.776 1.00 0.00 O ATOM 361 OE2 GLU A 24 21.904 10.739 23.950 1.00 0.00 O1- ATOM 0 H GLU A 24 21.662 13.004 22.036 1.00 0.00 H new ATOM 0 HA GLU A 24 19.524 13.026 21.652 1.00 0.00 H new ATOM 0 HB2 GLU A 24 19.144 13.057 24.647 1.00 0.00 H new ATOM 0 HB3 GLU A 24 17.947 12.596 23.453 1.00 0.00 H new ATOM 0 HG2 GLU A 24 18.773 10.510 24.087 1.00 0.00 H new ATOM 0 HG3 GLU A 24 19.747 10.839 22.668 1.00 0.00 H new ATOM 368 N GLU A 25 19.924 15.876 22.038 1.00 0.00 N ATOM 369 CA GLU A 25 19.523 17.219 21.615 1.00 0.00 C ATOM 370 C GLU A 25 20.484 17.751 20.543 1.00 0.00 C ATOM 371 O GLU A 25 21.710 17.751 20.725 1.00 0.00 O ATOM 372 CB GLU A 25 19.476 18.173 22.815 1.00 0.00 C ATOM 373 CG GLU A 25 19.085 19.612 22.447 1.00 0.00 C ATOM 374 CD GLU A 25 17.588 19.738 22.148 1.00 0.00 C ATOM 375 OE1 GLU A 25 16.831 19.991 23.115 1.00 0.00 O ATOM 376 OE2 GLU A 25 17.149 19.592 20.981 1.00 0.00 O1- ATOM 0 H GLU A 25 20.933 15.737 21.983 1.00 0.00 H new ATOM 0 HA GLU A 25 18.523 17.160 21.186 1.00 0.00 H new ATOM 0 HB2 GLU A 25 18.764 17.788 23.546 1.00 0.00 H new ATOM 0 HB3 GLU A 25 20.453 18.184 23.297 1.00 0.00 H new ATOM 0 HG2 GLU A 25 19.349 20.281 23.266 1.00 0.00 H new ATOM 0 HG3 GLU A 25 19.657 19.932 21.577 1.00 0.00 H new ATOM 383 N CYS A 26 19.919 18.228 19.437 1.00 0.00 N ATOM 384 CA CYS A 26 20.640 18.855 18.341 1.00 0.00 C ATOM 385 C CYS A 26 21.078 20.291 18.675 1.00 0.00 C ATOM 386 O CYS A 26 20.273 21.114 19.117 1.00 0.00 O ATOM 387 CB CYS A 26 19.772 18.775 17.084 1.00 0.00 C ATOM 388 SG CYS A 26 20.616 19.282 15.568 1.00 0.00 S ATOM 0 H CYS A 26 18.913 18.186 19.277 1.00 0.00 H new ATOM 0 HA CYS A 26 21.571 18.317 18.163 1.00 0.00 H new ATOM 0 HB2 CYS A 26 19.418 17.751 16.965 1.00 0.00 H new ATOM 0 HB3 CYS A 26 18.891 19.402 17.223 1.00 0.00 H new ATOM 393 N LYS A 27 22.364 20.591 18.463 1.00 0.00 N ATOM 394 CA LYS A 27 22.988 21.901 18.610 1.00 0.00 C ATOM 395 C LYS A 27 23.273 22.488 17.228 1.00 0.00 C ATOM 396 O LYS A 27 23.788 21.779 16.359 1.00 0.00 O ATOM 397 CB LYS A 27 24.282 21.677 19.405 1.00 0.00 C ATOM 398 CG LYS A 27 25.151 22.927 19.506 1.00 0.00 C ATOM 399 CD LYS A 27 26.440 22.640 20.276 1.00 0.00 C ATOM 400 CE LYS A 27 27.215 23.948 20.249 1.00 0.00 C ATOM 401 NZ LYS A 27 28.489 23.862 20.995 1.00 0.00 N1+ ATOM 0 H LYS A 27 23.033 19.880 18.167 1.00 0.00 H new ATOM 0 HA LYS A 27 22.343 22.608 19.132 1.00 0.00 H new ATOM 0 HB2 LYS A 27 24.029 21.336 20.409 1.00 0.00 H new ATOM 0 HB3 LYS A 27 24.857 20.880 18.933 1.00 0.00 H new ATOM 0 HG2 LYS A 27 25.393 23.287 18.506 1.00 0.00 H new ATOM 0 HG3 LYS A 27 24.595 23.721 20.005 1.00 0.00 H new ATOM 0 HD2 LYS A 27 26.228 22.328 21.299 1.00 0.00 H new ATOM 0 HD3 LYS A 27 27.008 21.835 19.809 1.00 0.00 H new ATOM 0 HE2 LYS A 27 27.420 24.225 19.215 1.00 0.00 H new ATOM 0 HE3 LYS A 27 26.600 24.741 20.675 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 28.981 24.777 20.948 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 28.294 23.624 21.989 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 29.089 23.124 20.574 1.00 0.00 H new ATOM 415 N CYS A 28 23.007 23.779 17.048 1.00 0.00 N ATOM 416 CA CYS A 28 23.446 24.510 15.863 1.00 0.00 C ATOM 417 C CYS A 28 24.861 25.086 16.032 1.00 0.00 C ATOM 418 O CYS A 28 25.252 25.502 17.129 1.00 0.00 O ATOM 419 CB CYS A 28 22.447 25.597 15.498 1.00 0.00 C ATOM 420 SG CYS A 28 20.754 25.004 15.237 1.00 0.00 S ATOM 0 H CYS A 28 22.484 24.345 17.716 1.00 0.00 H new ATOM 0 HA CYS A 28 23.491 23.798 15.039 1.00 0.00 H new ATOM 0 HB2 CYS A 28 22.438 26.346 16.290 1.00 0.00 H new ATOM 0 HB3 CYS A 28 22.788 26.096 14.591 1.00 0.00 H new ATOM 425 N VAL A 29 25.617 25.158 14.934 1.00 0.00 N ATOM 426 CA VAL A 29 27.062 25.442 14.939 1.00 0.00 C ATOM 427 C VAL A 29 27.496 26.346 13.770 1.00 0.00 C ATOM 428 O VAL A 29 26.978 26.211 12.653 1.00 0.00 O ATOM 429 CB VAL A 29 27.893 24.138 14.975 1.00 0.00 C ATOM 430 CG1 VAL A 29 27.672 23.340 16.266 1.00 0.00 C ATOM 431 CG2 VAL A 29 27.626 23.198 13.791 1.00 0.00 C ATOM 0 H VAL A 29 25.239 25.019 13.997 1.00 0.00 H new ATOM 0 HA VAL A 29 27.263 25.998 15.855 1.00 0.00 H new ATOM 0 HB VAL A 29 28.924 24.487 14.918 1.00 0.00 H new ATOM 0 HG11 VAL A 29 28.278 22.434 16.242 1.00 0.00 H new ATOM 0 HG12 VAL A 29 27.962 23.947 17.123 1.00 0.00 H new ATOM 0 HG13 VAL A 29 26.619 23.071 16.352 1.00 0.00 H new ATOM 0 HG21 VAL A 29 28.246 22.306 13.887 1.00 0.00 H new ATOM 0 HG22 VAL A 29 26.575 22.910 13.785 1.00 0.00 H new ATOM 0 HG23 VAL A 29 27.868 23.709 12.859 1.00 0.00 H new ATOM 441 N PRO A 30 28.447 27.278 13.990 1.00 0.00 N ATOM 442 CA PRO A 30 28.837 28.315 13.028 1.00 0.00 C ATOM 443 C PRO A 30 29.860 27.857 11.977 1.00 0.00 C ATOM 444 O PRO A 30 30.393 28.685 11.235 1.00 0.00 O ATOM 445 CB PRO A 30 29.386 29.444 13.899 1.00 0.00 C ATOM 446 CG PRO A 30 30.085 28.689 15.024 1.00 0.00 C ATOM 447 CD PRO A 30 29.167 27.490 15.243 1.00 0.00 C ATOM 0 HA PRO A 30 27.984 28.614 12.419 1.00 0.00 H new ATOM 0 HB2 PRO A 30 30.078 30.081 13.348 1.00 0.00 H new ATOM 0 HB3 PRO A 30 28.591 30.088 14.276 1.00 0.00 H new ATOM 0 HG2 PRO A 30 31.092 28.382 14.741 1.00 0.00 H new ATOM 0 HG3 PRO A 30 30.178 29.298 15.924 1.00 0.00 H new ATOM 0 HD2 PRO A 30 29.744 26.605 15.512 1.00 0.00 H new ATOM 0 HD3 PRO A 30 28.472 27.679 16.061 1.00 0.00 H new ATOM 455 N HIS A 31 30.147 26.552 11.908 1.00 0.00 N ATOM 456 CA HIS A 31 31.085 25.916 10.964 1.00 0.00 C ATOM 457 C HIS A 31 30.967 26.420 9.529 1.00 0.00 C ATOM 458 O HIS A 31 29.870 26.356 8.934 1.00 0.00 O ATOM 459 CB HIS A 31 30.961 24.386 11.034 1.00 0.00 C ATOM 460 CG HIS A 31 31.541 23.825 12.295 1.00 0.00 C ATOM 461 ND1 HIS A 31 30.819 23.363 13.389 1.00 0.00 N ATOM 462 CD2 HIS A 31 32.869 23.784 12.606 1.00 0.00 C ATOM 463 CE1 HIS A 31 31.722 23.026 14.323 1.00 0.00 C ATOM 464 NE2 HIS A 31 32.972 23.258 13.873 1.00 0.00 N ATOM 465 OXT HIS A 31 32.000 26.924 9.025 1.00 0.00 O1- ATOM 0 H HIS A 31 29.714 25.875 12.536 1.00 0.00 H new ATOM 0 HA HIS A 31 32.084 26.211 11.285 1.00 0.00 H new ATOM 0 HB2 HIS A 31 29.910 24.106 10.964 1.00 0.00 H new ATOM 0 HB3 HIS A 31 31.467 23.943 10.176 1.00 0.00 H new ATOM 0 HD2 HIS A 31 33.686 24.104 11.976 1.00 0.00 H new ATOM 0 HE1 HIS A 31 31.482 22.626 15.297 1.00 0.00 H new ATOM 0 HE2 HIS A 31 33.838 23.076 14.381 1.00 0.00 H new