USER MOD reduce.3.24.130724 H: found=0, std=0, add=183, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 180 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 13 CYS SG : rot 100:sc= 0.439 USER MOD Set 1.2: A 16 CYS SG : rot -39:sc= 0.75 USER MOD Set 1.3: A 29 HIS : no HD1:sc= -1.2! K(o=-2.8!,f=-6) USER MOD Set 1.4: A 30 THR OG1 : rot 180:sc= 0 USER MOD Set 1.5: A 33 THR OG1 : rot 83:sc= 0.759 USER MOD Set 1.6: A 34 HIS : no HD1:sc= -3.58! C(o=-2.8!,f=-4!) USER MOD Single : A 14 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 18 CYS SG : rot -126:sc= 0.44 USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 27 LYS NZ :NH3+ -174:sc= -2.41 (180deg=-2.56) USER MOD Single : A 32 GLN : amide:sc= -0.701 K(o=-0.7,f=-2!) USER MOD ----------------------------------------------------------------- ATOM 97 N PHE A 11 -3.810 -10.889 0.797 1.00 0.00 N ATOM 98 CA PHE A 11 -3.193 -9.567 0.816 1.00 0.00 C ATOM 99 C PHE A 11 -2.016 -9.531 1.787 1.00 0.00 C ATOM 100 O PHE A 11 -2.161 -9.846 2.968 1.00 0.00 O ATOM 101 CB PHE A 11 -4.223 -8.505 1.206 1.00 0.00 C ATOM 102 CG PHE A 11 -5.155 -8.135 0.087 1.00 0.00 C ATOM 103 CD1 PHE A 11 -4.800 -7.162 -0.834 1.00 0.00 C ATOM 104 CD2 PHE A 11 -6.384 -8.760 -0.045 1.00 0.00 C ATOM 105 CE1 PHE A 11 -5.656 -6.819 -1.864 1.00 0.00 C ATOM 106 CE2 PHE A 11 -7.244 -8.421 -1.073 1.00 0.00 C ATOM 107 CZ PHE A 11 -6.878 -7.450 -1.984 1.00 0.00 C ATOM 0 HA PHE A 11 -2.822 -9.352 -0.186 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -4.808 -8.870 2.050 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -3.700 -7.610 1.544 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -3.844 -6.666 -0.746 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -6.674 -9.521 0.664 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -5.369 -6.058 -2.574 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -8.200 -8.915 -1.163 1.00 0.00 H new ATOM 0 HZ PHE A 11 -7.547 -7.185 -2.789 1.00 0.00 H new ATOM 117 N PHE A 12 -0.851 -9.144 1.280 1.00 0.00 N ATOM 118 CA PHE A 12 0.352 -9.067 2.101 1.00 0.00 C ATOM 119 C PHE A 12 0.825 -7.622 2.240 1.00 0.00 C ATOM 120 O PHE A 12 1.014 -6.921 1.245 1.00 0.00 O ATOM 121 CB PHE A 12 1.466 -9.923 1.493 1.00 0.00 C ATOM 122 CG PHE A 12 1.149 -11.391 1.473 1.00 0.00 C ATOM 123 CD1 PHE A 12 0.196 -11.896 0.603 1.00 0.00 C ATOM 124 CD2 PHE A 12 1.804 -12.266 2.324 1.00 0.00 C ATOM 125 CE1 PHE A 12 -0.097 -13.247 0.582 1.00 0.00 C ATOM 126 CE2 PHE A 12 1.516 -13.618 2.307 1.00 0.00 C ATOM 127 CZ PHE A 12 0.563 -14.108 1.436 1.00 0.00 C ATOM 0 H PHE A 12 -0.714 -8.879 0.305 1.00 0.00 H new ATOM 0 HA PHE A 12 0.109 -9.449 3.093 1.00 0.00 H new ATOM 0 HB2 PHE A 12 1.657 -9.587 0.474 1.00 0.00 H new ATOM 0 HB3 PHE A 12 2.384 -9.765 2.058 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -0.324 -11.227 -0.066 1.00 0.00 H new ATOM 0 HD2 PHE A 12 2.548 -11.888 3.009 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -0.841 -13.628 -0.102 1.00 0.00 H new ATOM 0 HE2 PHE A 12 2.036 -14.290 2.974 1.00 0.00 H new ATOM 0 HZ PHE A 12 0.334 -15.163 1.423 1.00 0.00 H new ATOM 137 N CYS A 13 1.012 -7.184 3.480 1.00 0.00 N ATOM 138 CA CYS A 13 1.461 -5.824 3.751 1.00 0.00 C ATOM 139 C CYS A 13 2.740 -5.509 2.980 1.00 0.00 C ATOM 140 O CYS A 13 3.477 -6.412 2.585 1.00 0.00 O ATOM 141 CB CYS A 13 1.696 -5.632 5.251 1.00 0.00 C ATOM 142 SG CYS A 13 2.346 -3.990 5.697 1.00 0.00 S ATOM 0 H CYS A 13 0.859 -7.752 4.314 1.00 0.00 H new ATOM 0 HA CYS A 13 0.681 -5.138 3.421 1.00 0.00 H new ATOM 0 HB2 CYS A 13 0.756 -5.795 5.779 1.00 0.00 H new ATOM 0 HB3 CYS A 13 2.393 -6.394 5.599 1.00 0.00 H new ATOM 0 HG CYS A 13 1.375 -3.242 6.131 1.00 0.00 H new ATOM 147 N ASN A 14 2.996 -4.222 2.771 1.00 0.00 N ATOM 148 CA ASN A 14 4.186 -3.787 2.047 1.00 0.00 C ATOM 149 C ASN A 14 5.356 -3.573 3.003 1.00 0.00 C ATOM 150 O ASN A 14 6.435 -4.133 2.812 1.00 0.00 O ATOM 151 CB ASN A 14 3.897 -2.496 1.279 1.00 0.00 C ATOM 152 CG ASN A 14 2.976 -2.721 0.095 1.00 0.00 C ATOM 153 OD1 ASN A 14 1.780 -2.438 0.162 1.00 0.00 O ATOM 154 ND2 ASN A 14 3.531 -3.235 -0.997 1.00 0.00 N ATOM 0 H ASN A 14 2.396 -3.462 3.092 1.00 0.00 H new ATOM 0 HA ASN A 14 4.457 -4.570 1.339 1.00 0.00 H new ATOM 0 HB2 ASN A 14 3.446 -1.768 1.954 1.00 0.00 H new ATOM 0 HB3 ASN A 14 4.836 -2.067 0.929 1.00 0.00 H new ATOM 0 HD21 ASN A 14 2.961 -3.410 -1.825 1.00 0.00 H new ATOM 0 HD22 ASN A 14 4.527 -3.454 -1.008 1.00 0.00 H new ATOM 161 N GLU A 15 5.132 -2.760 4.030 1.00 0.00 N ATOM 162 CA GLU A 15 6.169 -2.472 5.015 1.00 0.00 C ATOM 163 C GLU A 15 6.613 -3.747 5.726 1.00 0.00 C ATOM 164 O GLU A 15 7.785 -4.121 5.680 1.00 0.00 O ATOM 165 CB GLU A 15 5.662 -1.454 6.039 1.00 0.00 C ATOM 166 CG GLU A 15 5.635 -0.028 5.517 1.00 0.00 C ATOM 167 CD GLU A 15 6.886 0.333 4.740 1.00 0.00 C ATOM 168 OE1 GLU A 15 7.984 -0.092 5.155 1.00 0.00 O ATOM 169 OE2 GLU A 15 6.766 1.040 3.718 1.00 0.00 O ATOM 0 H GLU A 15 4.243 -2.290 4.202 1.00 0.00 H new ATOM 0 HA GLU A 15 7.027 -2.052 4.490 1.00 0.00 H new ATOM 0 HB2 GLU A 15 4.657 -1.736 6.352 1.00 0.00 H new ATOM 0 HB3 GLU A 15 6.296 -1.496 6.925 1.00 0.00 H new ATOM 0 HG2 GLU A 15 4.763 0.104 4.876 1.00 0.00 H new ATOM 0 HG3 GLU A 15 5.521 0.660 6.355 1.00 0.00 H new ATOM 176 N CYS A 16 5.668 -4.411 6.383 1.00 0.00 N ATOM 177 CA CYS A 16 5.960 -5.643 7.105 1.00 0.00 C ATOM 178 C CYS A 16 5.328 -6.845 6.409 1.00 0.00 C ATOM 179 O CYS A 16 4.599 -6.694 5.428 1.00 0.00 O ATOM 180 CB CYS A 16 5.451 -5.548 8.545 1.00 0.00 C ATOM 181 SG CYS A 16 3.653 -5.784 8.715 1.00 0.00 S ATOM 0 H CYS A 16 4.693 -4.116 6.430 1.00 0.00 H new ATOM 0 HA CYS A 16 7.041 -5.780 7.117 1.00 0.00 H new ATOM 0 HB2 CYS A 16 5.964 -6.296 9.150 1.00 0.00 H new ATOM 0 HB3 CYS A 16 5.718 -4.572 8.950 1.00 0.00 H new ATOM 0 HG CYS A 16 3.044 -5.206 7.723 1.00 0.00 H new ATOM 186 N ASP A 17 5.611 -8.036 6.923 1.00 0.00 N ATOM 187 CA ASP A 17 5.070 -9.264 6.352 1.00 0.00 C ATOM 188 C ASP A 17 3.861 -9.746 7.148 1.00 0.00 C ATOM 189 O ASP A 17 3.982 -10.113 8.317 1.00 0.00 O ATOM 190 CB ASP A 17 6.143 -10.353 6.320 1.00 0.00 C ATOM 191 CG ASP A 17 5.896 -11.377 5.229 1.00 0.00 C ATOM 192 OD1 ASP A 17 4.991 -12.220 5.400 1.00 0.00 O ATOM 193 OD2 ASP A 17 6.609 -11.336 4.204 1.00 0.00 O ATOM 0 H ASP A 17 6.212 -8.178 7.735 1.00 0.00 H new ATOM 0 HA ASP A 17 4.750 -9.051 5.332 1.00 0.00 H new ATOM 0 HB2 ASP A 17 7.119 -9.893 6.168 1.00 0.00 H new ATOM 0 HB3 ASP A 17 6.175 -10.856 7.286 1.00 0.00 H new ATOM 198 N CYS A 18 2.698 -9.742 6.507 1.00 0.00 N ATOM 199 CA CYS A 18 1.466 -10.177 7.155 1.00 0.00 C ATOM 200 C CYS A 18 0.498 -10.775 6.139 1.00 0.00 C ATOM 201 O CYS A 18 0.776 -10.795 4.940 1.00 0.00 O ATOM 202 CB CYS A 18 0.804 -9.003 7.879 1.00 0.00 C ATOM 203 SG CYS A 18 -0.198 -9.486 9.305 1.00 0.00 S ATOM 0 H CYS A 18 2.582 -9.442 5.539 1.00 0.00 H new ATOM 0 HA CYS A 18 1.720 -10.947 7.883 1.00 0.00 H new ATOM 0 HB2 CYS A 18 1.578 -8.311 8.210 1.00 0.00 H new ATOM 0 HB3 CYS A 18 0.174 -8.462 7.172 1.00 0.00 H new ATOM 0 HG CYS A 18 -1.397 -8.999 9.178 1.00 0.00 H new ATOM 209 N ARG A 19 -0.637 -11.264 6.628 1.00 0.00 N ATOM 210 CA ARG A 19 -1.645 -11.865 5.763 1.00 0.00 C ATOM 211 C ARG A 19 -3.035 -11.329 6.092 1.00 0.00 C ATOM 212 O ARG A 19 -3.402 -11.204 7.261 1.00 0.00 O ATOM 213 CB ARG A 19 -1.627 -13.388 5.906 1.00 0.00 C ATOM 214 CG ARG A 19 -0.345 -14.032 5.402 1.00 0.00 C ATOM 215 CD ARG A 19 -0.435 -15.550 5.434 1.00 0.00 C ATOM 216 NE ARG A 19 0.425 -16.170 4.430 1.00 0.00 N ATOM 217 CZ ARG A 19 0.873 -17.418 4.516 1.00 0.00 C ATOM 218 NH1 ARG A 19 0.544 -18.174 5.554 1.00 0.00 N ATOM 219 NH2 ARG A 19 1.652 -17.911 3.561 1.00 0.00 N ATOM 0 H ARG A 19 -0.881 -11.256 7.618 1.00 0.00 H new ATOM 0 HA ARG A 19 -1.408 -11.600 4.733 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -1.766 -13.648 6.955 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -2.473 -13.806 5.360 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -0.145 -13.700 4.383 1.00 0.00 H new ATOM 0 HG3 ARG A 19 0.494 -13.703 6.015 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -0.154 -15.909 6.424 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -1.468 -15.856 5.266 1.00 0.00 H new ATOM 0 HE ARG A 19 0.697 -15.615 3.619 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -0.055 -17.798 6.289 1.00 0.00 H new ATOM 0 HH12 ARG A 19 0.889 -19.132 5.617 1.00 0.00 H new ATOM 0 HH21 ARG A 19 1.907 -17.332 2.761 1.00 0.00 H new ATOM 0 HH22 ARG A 19 1.996 -18.869 3.627 1.00 0.00 H new ATOM 233 N PHE A 20 -3.803 -11.013 5.055 1.00 0.00 N ATOM 234 CA PHE A 20 -5.152 -10.489 5.234 1.00 0.00 C ATOM 235 C PHE A 20 -6.118 -11.122 4.237 1.00 0.00 C ATOM 236 O PHE A 20 -5.703 -11.821 3.313 1.00 0.00 O ATOM 237 CB PHE A 20 -5.156 -8.968 5.070 1.00 0.00 C ATOM 238 CG PHE A 20 -4.133 -8.270 5.919 1.00 0.00 C ATOM 239 CD1 PHE A 20 -4.168 -8.379 7.300 1.00 0.00 C ATOM 240 CD2 PHE A 20 -3.134 -7.506 5.337 1.00 0.00 C ATOM 241 CE1 PHE A 20 -3.228 -7.738 8.084 1.00 0.00 C ATOM 242 CE2 PHE A 20 -2.191 -6.863 6.115 1.00 0.00 C ATOM 243 CZ PHE A 20 -2.237 -6.980 7.491 1.00 0.00 C ATOM 0 H PHE A 20 -3.514 -11.111 4.082 1.00 0.00 H new ATOM 0 HA PHE A 20 -5.482 -10.740 6.242 1.00 0.00 H new ATOM 0 HB2 PHE A 20 -4.976 -8.723 4.023 1.00 0.00 H new ATOM 0 HB3 PHE A 20 -6.146 -8.586 5.321 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -4.939 -8.972 7.769 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -3.092 -7.412 4.262 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -3.268 -7.829 9.159 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -1.419 -6.270 5.648 1.00 0.00 H new ATOM 0 HZ PHE A 20 -1.500 -6.480 8.102 1.00 0.00 H new ATOM 253 N SER A 21 -7.409 -10.872 4.433 1.00 0.00 N ATOM 254 CA SER A 21 -8.435 -11.421 3.554 1.00 0.00 C ATOM 255 C SER A 21 -8.928 -10.365 2.569 1.00 0.00 C ATOM 256 O SER A 21 -9.008 -10.613 1.366 1.00 0.00 O ATOM 257 CB SER A 21 -9.609 -11.954 4.377 1.00 0.00 C ATOM 258 OG SER A 21 -10.706 -12.287 3.545 1.00 0.00 O ATOM 0 H SER A 21 -7.769 -10.293 5.192 1.00 0.00 H new ATOM 0 HA SER A 21 -7.994 -12.242 2.989 1.00 0.00 H new ATOM 0 HB2 SER A 21 -9.294 -12.834 4.938 1.00 0.00 H new ATOM 0 HB3 SER A 21 -9.916 -11.204 5.106 1.00 0.00 H new ATOM 0 HG SER A 21 -11.443 -12.627 4.095 1.00 0.00 H new ATOM 264 N GLU A 22 -9.257 -9.187 3.089 1.00 0.00 N ATOM 265 CA GLU A 22 -9.743 -8.094 2.255 1.00 0.00 C ATOM 266 C GLU A 22 -8.667 -7.027 2.076 1.00 0.00 C ATOM 267 O GLU A 22 -7.704 -6.968 2.840 1.00 0.00 O ATOM 268 CB GLU A 22 -10.997 -7.470 2.872 1.00 0.00 C ATOM 269 CG GLU A 22 -12.264 -8.266 2.610 1.00 0.00 C ATOM 270 CD GLU A 22 -12.495 -8.527 1.134 1.00 0.00 C ATOM 271 OE1 GLU A 22 -12.158 -7.644 0.317 1.00 0.00 O ATOM 272 OE2 GLU A 22 -13.011 -9.613 0.797 1.00 0.00 O ATOM 0 H GLU A 22 -9.196 -8.965 4.083 1.00 0.00 H new ATOM 0 HA GLU A 22 -9.993 -8.502 1.276 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -10.854 -7.375 3.948 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -11.123 -6.462 2.477 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -12.207 -9.218 3.139 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -13.119 -7.726 3.018 1.00 0.00 H new ATOM 279 N GLU A 23 -8.839 -6.186 1.061 1.00 0.00 N ATOM 280 CA GLU A 23 -7.882 -5.122 0.781 1.00 0.00 C ATOM 281 C GLU A 23 -7.958 -4.027 1.842 1.00 0.00 C ATOM 282 O GLU A 23 -6.955 -3.395 2.169 1.00 0.00 O ATOM 283 CB GLU A 23 -8.141 -4.524 -0.604 1.00 0.00 C ATOM 284 CG GLU A 23 -9.315 -3.560 -0.641 1.00 0.00 C ATOM 285 CD GLU A 23 -9.938 -3.452 -2.019 1.00 0.00 C ATOM 286 OE1 GLU A 23 -9.180 -3.394 -3.010 1.00 0.00 O ATOM 287 OE2 GLU A 23 -11.183 -3.425 -2.107 1.00 0.00 O ATOM 0 H GLU A 23 -9.631 -6.221 0.420 1.00 0.00 H new ATOM 0 HA GLU A 23 -6.882 -5.554 0.801 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -7.244 -4.004 -0.939 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -8.324 -5.333 -1.311 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -10.072 -3.888 0.071 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -8.981 -2.574 -0.319 1.00 0.00 H new ATOM 294 N ALA A 24 -9.157 -3.810 2.374 1.00 0.00 N ATOM 295 CA ALA A 24 -9.365 -2.794 3.398 1.00 0.00 C ATOM 296 C ALA A 24 -8.541 -3.096 4.645 1.00 0.00 C ATOM 297 O ALA A 24 -8.049 -2.185 5.311 1.00 0.00 O ATOM 298 CB ALA A 24 -10.842 -2.694 3.749 1.00 0.00 C ATOM 0 H ALA A 24 -9.998 -4.324 2.113 1.00 0.00 H new ATOM 0 HA ALA A 24 -9.033 -1.836 2.998 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -10.983 -1.931 4.515 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -11.410 -2.424 2.859 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -11.193 -3.655 4.125 1.00 0.00 H new ATOM 304 N SER A 25 -8.396 -4.380 4.957 1.00 0.00 N ATOM 305 CA SER A 25 -7.636 -4.801 6.128 1.00 0.00 C ATOM 306 C SER A 25 -6.169 -4.402 5.995 1.00 0.00 C ATOM 307 O SER A 25 -5.570 -3.874 6.933 1.00 0.00 O ATOM 308 CB SER A 25 -7.750 -6.314 6.319 1.00 0.00 C ATOM 309 OG SER A 25 -8.948 -6.654 6.995 1.00 0.00 O ATOM 0 H SER A 25 -8.795 -5.147 4.415 1.00 0.00 H new ATOM 0 HA SER A 25 -8.053 -4.300 7.001 1.00 0.00 H new ATOM 0 HB2 SER A 25 -7.723 -6.809 5.348 1.00 0.00 H new ATOM 0 HB3 SER A 25 -6.893 -6.678 6.886 1.00 0.00 H new ATOM 0 HG SER A 25 -8.998 -7.627 7.103 1.00 0.00 H new ATOM 315 N LEU A 26 -5.596 -4.660 4.825 1.00 0.00 N ATOM 316 CA LEU A 26 -4.199 -4.329 4.567 1.00 0.00 C ATOM 317 C LEU A 26 -3.971 -2.824 4.658 1.00 0.00 C ATOM 318 O LEU A 26 -3.280 -2.342 5.556 1.00 0.00 O ATOM 319 CB LEU A 26 -3.780 -4.838 3.187 1.00 0.00 C ATOM 320 CG LEU A 26 -2.275 -4.936 2.936 1.00 0.00 C ATOM 321 CD1 LEU A 26 -2.000 -5.426 1.523 1.00 0.00 C ATOM 322 CD2 LEU A 26 -1.606 -3.590 3.176 1.00 0.00 C ATOM 0 H LEU A 26 -6.077 -5.098 4.039 1.00 0.00 H new ATOM 0 HA LEU A 26 -3.589 -4.817 5.327 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -4.218 -5.825 3.038 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -4.212 -4.180 2.433 1.00 0.00 H new ATOM 0 HG LEU A 26 -1.855 -5.658 3.636 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -0.924 -5.489 1.363 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -2.446 -6.411 1.386 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -2.433 -4.729 0.805 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -0.535 -3.678 2.993 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -2.030 -2.847 2.500 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -1.773 -3.279 4.207 1.00 0.00 H new ATOM 334 N LYS A 27 -4.557 -2.084 3.722 1.00 0.00 N ATOM 335 CA LYS A 27 -4.421 -0.633 3.697 1.00 0.00 C ATOM 336 C LYS A 27 -4.560 -0.049 5.100 1.00 0.00 C ATOM 337 O LYS A 27 -3.748 0.774 5.523 1.00 0.00 O ATOM 338 CB LYS A 27 -5.472 -0.017 2.771 1.00 0.00 C ATOM 339 CG LYS A 27 -5.008 0.122 1.331 1.00 0.00 C ATOM 340 CD LYS A 27 -5.312 -1.130 0.524 1.00 0.00 C ATOM 341 CE LYS A 27 -6.684 -1.053 -0.127 1.00 0.00 C ATOM 342 NZ LYS A 27 -7.759 -0.802 0.873 1.00 0.00 N ATOM 0 H LYS A 27 -5.131 -2.466 2.970 1.00 0.00 H new ATOM 0 HA LYS A 27 -3.427 -0.393 3.319 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -6.371 -0.632 2.796 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -5.748 0.967 3.152 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -5.498 0.980 0.871 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -3.936 0.318 1.310 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -4.550 -1.263 -0.244 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -5.265 -2.004 1.174 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -6.688 -0.258 -0.872 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -6.889 -1.985 -0.654 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -8.687 -0.857 0.407 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -7.707 -1.518 1.626 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -7.635 0.144 1.286 1.00 0.00 H new ATOM 356 N ARG A 28 -5.593 -0.481 5.816 1.00 0.00 N ATOM 357 CA ARG A 28 -5.837 0.000 7.170 1.00 0.00 C ATOM 358 C ARG A 28 -4.699 -0.403 8.103 1.00 0.00 C ATOM 359 O ARG A 28 -4.154 0.430 8.830 1.00 0.00 O ATOM 360 CB ARG A 28 -7.163 -0.552 7.699 1.00 0.00 C ATOM 361 CG ARG A 28 -7.754 0.267 8.834 1.00 0.00 C ATOM 362 CD ARG A 28 -8.345 1.574 8.329 1.00 0.00 C ATOM 363 NE ARG A 28 -8.767 2.443 9.424 1.00 0.00 N ATOM 364 CZ ARG A 28 -9.351 3.622 9.244 1.00 0.00 C ATOM 365 NH1 ARG A 28 -9.581 4.071 8.017 1.00 0.00 N ATOM 366 NH2 ARG A 28 -9.707 4.355 10.291 1.00 0.00 N ATOM 0 H ARG A 28 -6.274 -1.163 5.481 1.00 0.00 H new ATOM 0 HA ARG A 28 -5.891 1.088 7.138 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -7.882 -0.594 6.880 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -7.010 -1.575 8.042 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -8.527 -0.313 9.338 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -6.981 0.478 9.573 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -7.607 2.093 7.718 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -9.199 1.361 7.686 1.00 0.00 H new ATOM 0 HE ARG A 28 -8.604 2.127 10.380 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -9.309 3.510 7.209 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -10.030 4.977 7.881 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -9.532 4.013 11.236 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -10.155 5.260 10.151 1.00 0.00 H new ATOM 380 N HIS A 29 -4.345 -1.683 8.079 1.00 0.00 N ATOM 381 CA HIS A 29 -3.271 -2.196 8.922 1.00 0.00 C ATOM 382 C HIS A 29 -2.021 -1.330 8.797 1.00 0.00 C ATOM 383 O HIS A 29 -1.346 -1.048 9.788 1.00 0.00 O ATOM 384 CB HIS A 29 -2.943 -3.641 8.545 1.00 0.00 C ATOM 385 CG HIS A 29 -1.535 -4.039 8.863 1.00 0.00 C ATOM 386 ND1 HIS A 29 -1.202 -4.838 9.937 1.00 0.00 N ATOM 387 CD2 HIS A 29 -0.370 -3.744 8.241 1.00 0.00 C ATOM 388 CE1 HIS A 29 0.106 -5.016 9.962 1.00 0.00 C ATOM 389 NE2 HIS A 29 0.635 -4.363 8.943 1.00 0.00 N ATOM 0 H HIS A 29 -4.786 -2.385 7.485 1.00 0.00 H new ATOM 0 HA HIS A 29 -3.611 -2.167 9.957 1.00 0.00 H new ATOM 0 HB2 HIS A 29 -3.627 -4.309 9.069 1.00 0.00 H new ATOM 0 HB3 HIS A 29 -3.118 -3.778 7.478 1.00 0.00 H new ATOM 0 HD2 HIS A 29 -0.252 -3.135 7.357 1.00 0.00 H new ATOM 0 HE1 HIS A 29 0.651 -5.597 10.692 1.00 0.00 H new ATOM 0 HE2 HIS A 29 1.628 -4.325 8.715 1.00 0.00 H new ATOM 397 N THR A 30 -1.718 -0.910 7.573 1.00 0.00 N ATOM 398 CA THR A 30 -0.549 -0.078 7.318 1.00 0.00 C ATOM 399 C THR A 30 -0.690 1.287 7.982 1.00 0.00 C ATOM 400 O THR A 30 0.234 1.768 8.639 1.00 0.00 O ATOM 401 CB THR A 30 -0.319 0.120 5.808 1.00 0.00 C ATOM 402 OG1 THR A 30 -0.159 -1.150 5.166 1.00 0.00 O ATOM 403 CG2 THR A 30 0.911 0.980 5.556 1.00 0.00 C ATOM 0 H THR A 30 -2.266 -1.133 6.742 1.00 0.00 H new ATOM 0 HA THR A 30 0.309 -0.599 7.744 1.00 0.00 H new ATOM 0 HB THR A 30 -1.190 0.629 5.394 1.00 0.00 H new ATOM 0 HG1 THR A 30 -0.015 -1.015 4.206 1.00 0.00 H new ATOM 0 HG21 THR A 30 1.053 1.106 4.483 1.00 0.00 H new ATOM 0 HG22 THR A 30 0.774 1.956 6.021 1.00 0.00 H new ATOM 0 HG23 THR A 30 1.788 0.495 5.984 1.00 0.00 H new ATOM 411 N LEU A 31 -1.852 1.907 7.808 1.00 0.00 N ATOM 412 CA LEU A 31 -2.115 3.218 8.391 1.00 0.00 C ATOM 413 C LEU A 31 -2.053 3.158 9.914 1.00 0.00 C ATOM 414 O LEU A 31 -1.501 4.050 10.557 1.00 0.00 O ATOM 415 CB LEU A 31 -3.485 3.731 7.945 1.00 0.00 C ATOM 416 CG LEU A 31 -4.066 4.889 8.758 1.00 0.00 C ATOM 417 CD1 LEU A 31 -3.552 6.220 8.233 1.00 0.00 C ATOM 418 CD2 LEU A 31 -5.587 4.852 8.727 1.00 0.00 C ATOM 0 H LEU A 31 -2.627 1.523 7.268 1.00 0.00 H new ATOM 0 HA LEU A 31 -1.345 3.906 8.041 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -3.412 4.045 6.904 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -4.190 2.900 7.978 1.00 0.00 H new ATOM 0 HG LEU A 31 -3.741 4.781 9.793 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -3.976 7.032 8.823 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -2.465 6.246 8.308 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -3.846 6.338 7.190 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -5.983 5.683 9.311 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -5.932 4.935 7.696 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -5.937 3.911 9.152 1.00 0.00 H new ATOM 430 N GLN A 32 -2.622 2.100 10.483 1.00 0.00 N ATOM 431 CA GLN A 32 -2.630 1.924 11.931 1.00 0.00 C ATOM 432 C GLN A 32 -1.293 1.376 12.420 1.00 0.00 C ATOM 433 O GLN A 32 -0.567 2.045 13.155 1.00 0.00 O ATOM 434 CB GLN A 32 -3.763 0.983 12.345 1.00 0.00 C ATOM 435 CG GLN A 32 -4.027 0.971 13.842 1.00 0.00 C ATOM 436 CD GLN A 32 -4.256 2.359 14.405 1.00 0.00 C ATOM 437 OE1 GLN A 32 -4.638 3.280 13.682 1.00 0.00 O ATOM 438 NE2 GLN A 32 -4.026 2.518 15.703 1.00 0.00 N ATOM 0 H GLN A 32 -3.083 1.352 9.964 1.00 0.00 H new ATOM 0 HA GLN A 32 -2.792 2.899 12.390 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -4.676 1.276 11.826 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -3.521 -0.029 12.019 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -4.899 0.351 14.048 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -3.181 0.511 14.353 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -3.710 1.728 16.266 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -4.165 3.430 16.138 1.00 0.00 H new ATOM 447 N THR A 33 -0.974 0.153 12.007 1.00 0.00 N ATOM 448 CA THR A 33 0.274 -0.486 12.404 1.00 0.00 C ATOM 449 C THR A 33 1.468 0.420 12.125 1.00 0.00 C ATOM 450 O THR A 33 2.334 0.604 12.982 1.00 0.00 O ATOM 451 CB THR A 33 0.478 -1.825 11.670 1.00 0.00 C ATOM 452 OG1 THR A 33 -0.687 -2.644 11.814 1.00 0.00 O ATOM 453 CG2 THR A 33 1.692 -2.561 12.215 1.00 0.00 C ATOM 0 H THR A 33 -1.563 -0.414 11.398 1.00 0.00 H new ATOM 0 HA THR A 33 0.206 -0.674 13.475 1.00 0.00 H new ATOM 0 HB THR A 33 0.645 -1.614 10.614 1.00 0.00 H new ATOM 0 HG1 THR A 33 -1.356 -2.381 11.148 1.00 0.00 H new ATOM 0 HG21 THR A 33 1.816 -3.503 11.682 1.00 0.00 H new ATOM 0 HG22 THR A 33 2.582 -1.947 12.078 1.00 0.00 H new ATOM 0 HG23 THR A 33 1.550 -2.761 13.277 1.00 0.00 H new ATOM 461 N HIS A 34 1.509 0.984 10.923 1.00 0.00 N ATOM 462 CA HIS A 34 2.598 1.873 10.532 1.00 0.00 C ATOM 463 C HIS A 34 2.132 3.325 10.508 1.00 0.00 C ATOM 464 O HIS A 34 1.212 3.680 9.771 1.00 0.00 O ATOM 465 CB HIS A 34 3.140 1.476 9.158 1.00 0.00 C ATOM 466 CG HIS A 34 3.325 0.000 8.991 1.00 0.00 C ATOM 467 ND1 HIS A 34 3.994 -0.784 9.907 1.00 0.00 N ATOM 468 CD2 HIS A 34 2.922 -0.837 8.006 1.00 0.00 C ATOM 469 CE1 HIS A 34 3.996 -2.038 9.493 1.00 0.00 C ATOM 470 NE2 HIS A 34 3.351 -2.098 8.342 1.00 0.00 N ATOM 0 H HIS A 34 0.801 0.842 10.202 1.00 0.00 H new ATOM 0 HA HIS A 34 3.395 1.778 11.270 1.00 0.00 H new ATOM 0 HB2 HIS A 34 2.457 1.838 8.389 1.00 0.00 H new ATOM 0 HB3 HIS A 34 4.096 1.974 8.996 1.00 0.00 H new ATOM 0 HD2 HIS A 34 2.367 -0.564 7.121 1.00 0.00 H new ATOM 0 HE1 HIS A 34 4.448 -2.873 10.008 1.00 0.00 H new ATOM 0 HE2 HIS A 34 3.197 -2.943 7.792 1.00 0.00 H new