USER MOD reduce.3.24.130724 H: found=0, std=0, add=183, rem=0, adj=9 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 159:sc= 0.607 USER MOD Set 1.2: A 16 CYS SG : rot -42:sc= 0.95 USER MOD Set 1.3: A 29 HIS : no HE2:sc= -0.913 K(o=-1.4,f=-5.7) USER MOD Set 1.4: A 30 THR OG1 : rot 180:sc= 0 USER MOD Set 1.5: A 33 THR OG1 : rot 113:sc= 0.753 USER MOD Set 1.6: A 34 HIS : no HD1:sc= -2.83! C(o=-1.4!,f=-5.2!) USER MOD Single : A 14 ASN : amide:sc= -0.0655 K(o=-0.065,f=-0.74) USER MOD Single : A 18 CYS SG : rot 180:sc= -0.142 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+ -133:sc=-0.00628 (180deg=-1.45!) USER MOD Single : A 32 GLN : amide:sc= -0.07 X(o=-0.07,f=-0.07) USER MOD ----------------------------------------------------------------- ATOM 97 N PHE A 11 -3.310 -10.836 -0.303 1.00 0.00 N ATOM 98 CA PHE A 11 -2.847 -9.486 -0.002 1.00 0.00 C ATOM 99 C PHE A 11 -1.852 -9.498 1.155 1.00 0.00 C ATOM 100 O PHE A 11 -2.155 -9.988 2.243 1.00 0.00 O ATOM 101 CB PHE A 11 -4.033 -8.582 0.338 1.00 0.00 C ATOM 102 CG PHE A 11 -5.184 -8.718 -0.616 1.00 0.00 C ATOM 103 CD1 PHE A 11 -5.201 -8.010 -1.808 1.00 0.00 C ATOM 104 CD2 PHE A 11 -6.249 -9.554 -0.323 1.00 0.00 C ATOM 105 CE1 PHE A 11 -6.260 -8.133 -2.687 1.00 0.00 C ATOM 106 CE2 PHE A 11 -7.311 -9.682 -1.199 1.00 0.00 C ATOM 107 CZ PHE A 11 -7.315 -8.971 -2.383 1.00 0.00 C ATOM 0 HA PHE A 11 -2.344 -9.095 -0.886 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -4.378 -8.813 1.346 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -3.698 -7.545 0.345 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -4.378 -7.355 -2.052 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -6.250 -10.113 0.601 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -6.263 -7.574 -3.611 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -8.136 -10.337 -0.958 1.00 0.00 H new ATOM 0 HZ PHE A 11 -8.142 -9.070 -3.070 1.00 0.00 H new ATOM 117 N PHE A 12 -0.664 -8.955 0.912 1.00 0.00 N ATOM 118 CA PHE A 12 0.377 -8.904 1.932 1.00 0.00 C ATOM 119 C PHE A 12 0.922 -7.486 2.082 1.00 0.00 C ATOM 120 O PHE A 12 1.175 -6.798 1.093 1.00 0.00 O ATOM 121 CB PHE A 12 1.514 -9.865 1.580 1.00 0.00 C ATOM 122 CG PHE A 12 2.076 -9.650 0.204 1.00 0.00 C ATOM 123 CD1 PHE A 12 3.061 -8.701 -0.017 1.00 0.00 C ATOM 124 CD2 PHE A 12 1.619 -10.398 -0.870 1.00 0.00 C ATOM 125 CE1 PHE A 12 3.580 -8.501 -1.282 1.00 0.00 C ATOM 126 CE2 PHE A 12 2.135 -10.203 -2.137 1.00 0.00 C ATOM 127 CZ PHE A 12 3.116 -9.252 -2.344 1.00 0.00 C ATOM 0 H PHE A 12 -0.398 -8.544 0.017 1.00 0.00 H new ATOM 0 HA PHE A 12 -0.064 -9.207 2.881 1.00 0.00 H new ATOM 0 HB2 PHE A 12 2.314 -9.753 2.312 1.00 0.00 H new ATOM 0 HB3 PHE A 12 1.151 -10.890 1.659 1.00 0.00 H new ATOM 0 HD1 PHE A 12 3.428 -8.110 0.809 1.00 0.00 H new ATOM 0 HD2 PHE A 12 0.851 -11.141 -0.715 1.00 0.00 H new ATOM 0 HE1 PHE A 12 4.348 -7.758 -1.440 1.00 0.00 H new ATOM 0 HE2 PHE A 12 1.772 -10.794 -2.965 1.00 0.00 H new ATOM 0 HZ PHE A 12 3.519 -9.096 -3.334 1.00 0.00 H new ATOM 137 N CYS A 13 1.099 -7.056 3.326 1.00 0.00 N ATOM 138 CA CYS A 13 1.613 -5.721 3.608 1.00 0.00 C ATOM 139 C CYS A 13 2.972 -5.510 2.947 1.00 0.00 C ATOM 140 O CYS A 13 3.677 -6.468 2.636 1.00 0.00 O ATOM 141 CB CYS A 13 1.729 -5.505 5.119 1.00 0.00 C ATOM 142 SG CYS A 13 2.349 -3.858 5.588 1.00 0.00 S ATOM 0 H CYS A 13 0.894 -7.613 4.156 1.00 0.00 H new ATOM 0 HA CYS A 13 0.912 -4.995 3.196 1.00 0.00 H new ATOM 0 HB2 CYS A 13 0.750 -5.656 5.573 1.00 0.00 H new ATOM 0 HB3 CYS A 13 2.393 -6.263 5.534 1.00 0.00 H new ATOM 0 HG CYS A 13 2.009 -3.600 6.816 1.00 0.00 H new ATOM 147 N ASN A 14 3.331 -4.248 2.736 1.00 0.00 N ATOM 148 CA ASN A 14 4.605 -3.911 2.111 1.00 0.00 C ATOM 149 C ASN A 14 5.692 -3.714 3.164 1.00 0.00 C ATOM 150 O ASN A 14 6.734 -4.368 3.124 1.00 0.00 O ATOM 151 CB ASN A 14 4.463 -2.643 1.266 1.00 0.00 C ATOM 152 CG ASN A 14 5.737 -2.301 0.517 1.00 0.00 C ATOM 153 OD1 ASN A 14 6.708 -1.826 1.106 1.00 0.00 O ATOM 154 ND2 ASN A 14 5.737 -2.542 -0.789 1.00 0.00 N ATOM 0 H ASN A 14 2.758 -3.442 2.988 1.00 0.00 H new ATOM 0 HA ASN A 14 4.895 -4.740 1.465 1.00 0.00 H new ATOM 0 HB2 ASN A 14 3.650 -2.774 0.552 1.00 0.00 H new ATOM 0 HB3 ASN A 14 4.189 -1.808 1.911 1.00 0.00 H new ATOM 0 HD21 ASN A 14 6.565 -2.332 -1.346 1.00 0.00 H new ATOM 0 HD22 ASN A 14 4.909 -2.937 -1.235 1.00 0.00 H new ATOM 161 N GLU A 15 5.441 -2.809 4.105 1.00 0.00 N ATOM 162 CA GLU A 15 6.398 -2.527 5.168 1.00 0.00 C ATOM 163 C GLU A 15 6.753 -3.799 5.932 1.00 0.00 C ATOM 164 O GLU A 15 7.927 -4.132 6.095 1.00 0.00 O ATOM 165 CB GLU A 15 5.832 -1.482 6.130 1.00 0.00 C ATOM 166 CG GLU A 15 5.354 -0.215 5.441 1.00 0.00 C ATOM 167 CD GLU A 15 6.447 0.829 5.317 1.00 0.00 C ATOM 168 OE1 GLU A 15 7.628 0.441 5.194 1.00 0.00 O ATOM 169 OE2 GLU A 15 6.121 2.034 5.342 1.00 0.00 O ATOM 0 H GLU A 15 4.583 -2.259 4.153 1.00 0.00 H new ATOM 0 HA GLU A 15 7.306 -2.134 4.710 1.00 0.00 H new ATOM 0 HB2 GLU A 15 5.001 -1.921 6.682 1.00 0.00 H new ATOM 0 HB3 GLU A 15 6.597 -1.221 6.861 1.00 0.00 H new ATOM 0 HG2 GLU A 15 4.981 -0.465 4.448 1.00 0.00 H new ATOM 0 HG3 GLU A 15 4.517 0.205 6.000 1.00 0.00 H new ATOM 176 N CYS A 16 5.729 -4.507 6.399 1.00 0.00 N ATOM 177 CA CYS A 16 5.931 -5.741 7.148 1.00 0.00 C ATOM 178 C CYS A 16 5.345 -6.934 6.397 1.00 0.00 C ATOM 179 O CYS A 16 4.814 -6.788 5.296 1.00 0.00 O ATOM 180 CB CYS A 16 5.291 -5.633 8.533 1.00 0.00 C ATOM 181 SG CYS A 16 3.478 -5.810 8.532 1.00 0.00 S ATOM 0 H CYS A 16 4.751 -4.247 6.271 1.00 0.00 H new ATOM 0 HA CYS A 16 7.004 -5.896 7.262 1.00 0.00 H new ATOM 0 HB2 CYS A 16 5.719 -6.399 9.180 1.00 0.00 H new ATOM 0 HB3 CYS A 16 5.551 -4.667 8.967 1.00 0.00 H new ATOM 0 HG CYS A 16 2.978 -5.153 7.527 1.00 0.00 H new ATOM 186 N ASP A 17 5.444 -8.113 7.001 1.00 0.00 N ATOM 187 CA ASP A 17 4.923 -9.331 6.392 1.00 0.00 C ATOM 188 C ASP A 17 3.729 -9.863 7.177 1.00 0.00 C ATOM 189 O ASP A 17 3.888 -10.434 8.257 1.00 0.00 O ATOM 190 CB ASP A 17 6.017 -10.397 6.317 1.00 0.00 C ATOM 191 CG ASP A 17 7.221 -9.936 5.520 1.00 0.00 C ATOM 192 OD1 ASP A 17 7.030 -9.441 4.390 1.00 0.00 O ATOM 193 OD2 ASP A 17 8.355 -10.071 6.026 1.00 0.00 O ATOM 0 H ASP A 17 5.881 -8.251 7.912 1.00 0.00 H new ATOM 0 HA ASP A 17 4.592 -9.090 5.382 1.00 0.00 H new ATOM 0 HB2 ASP A 17 6.333 -10.661 7.326 1.00 0.00 H new ATOM 0 HB3 ASP A 17 5.609 -11.301 5.864 1.00 0.00 H new ATOM 198 N CYS A 18 2.534 -9.673 6.629 1.00 0.00 N ATOM 199 CA CYS A 18 1.312 -10.132 7.280 1.00 0.00 C ATOM 200 C CYS A 18 0.284 -10.586 6.248 1.00 0.00 C ATOM 201 O CYS A 18 0.405 -10.280 5.061 1.00 0.00 O ATOM 202 CB CYS A 18 0.723 -9.020 8.149 1.00 0.00 C ATOM 203 SG CYS A 18 -0.441 -9.603 9.404 1.00 0.00 S ATOM 0 H CYS A 18 2.385 -9.204 5.735 1.00 0.00 H new ATOM 0 HA CYS A 18 1.565 -10.982 7.913 1.00 0.00 H new ATOM 0 HB2 CYS A 18 1.537 -8.489 8.642 1.00 0.00 H new ATOM 0 HB3 CYS A 18 0.217 -8.300 7.506 1.00 0.00 H new ATOM 0 HG CYS A 18 -0.883 -8.591 10.089 1.00 0.00 H new ATOM 209 N ARG A 19 -0.725 -11.318 6.708 1.00 0.00 N ATOM 210 CA ARG A 19 -1.772 -11.816 5.824 1.00 0.00 C ATOM 211 C ARG A 19 -3.115 -11.173 6.156 1.00 0.00 C ATOM 212 O ARG A 19 -3.426 -10.926 7.321 1.00 0.00 O ATOM 213 CB ARG A 19 -1.882 -13.338 5.936 1.00 0.00 C ATOM 214 CG ARG A 19 -2.512 -13.809 7.237 1.00 0.00 C ATOM 215 CD ARG A 19 -2.758 -15.310 7.226 1.00 0.00 C ATOM 216 NE ARG A 19 -2.680 -15.887 8.565 1.00 0.00 N ATOM 217 CZ ARG A 19 -3.611 -15.711 9.496 1.00 0.00 C ATOM 218 NH1 ARG A 19 -4.684 -14.978 9.235 1.00 0.00 N ATOM 219 NH2 ARG A 19 -3.469 -16.269 10.691 1.00 0.00 N ATOM 0 H ARG A 19 -0.840 -11.579 7.687 1.00 0.00 H new ATOM 0 HA ARG A 19 -1.505 -11.552 4.801 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -2.472 -13.714 5.100 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -0.887 -13.773 5.846 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -1.860 -13.552 8.072 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -3.455 -13.286 7.396 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -3.741 -15.513 6.800 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -2.025 -15.793 6.580 1.00 0.00 H new ATOM 0 HE ARG A 19 -1.866 -16.456 8.798 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -4.797 -14.547 8.317 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -5.397 -14.845 9.952 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -2.645 -16.834 10.895 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -4.184 -16.133 11.405 1.00 0.00 H new ATOM 233 N PHE A 20 -3.907 -10.902 5.123 1.00 0.00 N ATOM 234 CA PHE A 20 -5.216 -10.286 5.305 1.00 0.00 C ATOM 235 C PHE A 20 -6.254 -10.936 4.395 1.00 0.00 C ATOM 236 O PHE A 20 -5.940 -11.370 3.287 1.00 0.00 O ATOM 237 CB PHE A 20 -5.140 -8.784 5.019 1.00 0.00 C ATOM 238 CG PHE A 20 -4.140 -8.061 5.874 1.00 0.00 C ATOM 239 CD1 PHE A 20 -4.496 -7.578 7.123 1.00 0.00 C ATOM 240 CD2 PHE A 20 -2.842 -7.865 5.430 1.00 0.00 C ATOM 241 CE1 PHE A 20 -3.578 -6.911 7.911 1.00 0.00 C ATOM 242 CE2 PHE A 20 -1.919 -7.199 6.214 1.00 0.00 C ATOM 243 CZ PHE A 20 -2.287 -6.723 7.457 1.00 0.00 C ATOM 0 H PHE A 20 -3.665 -11.099 4.152 1.00 0.00 H new ATOM 0 HA PHE A 20 -5.521 -10.437 6.341 1.00 0.00 H new ATOM 0 HB2 PHE A 20 -4.885 -8.635 3.970 1.00 0.00 H new ATOM 0 HB3 PHE A 20 -6.125 -8.343 5.173 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -5.503 -7.725 7.485 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -2.548 -8.237 4.460 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -3.869 -6.537 8.881 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -0.911 -7.051 5.855 1.00 0.00 H new ATOM 0 HZ PHE A 20 -1.567 -6.205 8.073 1.00 0.00 H new ATOM 253 N SER A 21 -7.493 -11.000 4.872 1.00 0.00 N ATOM 254 CA SER A 21 -8.578 -11.602 4.105 1.00 0.00 C ATOM 255 C SER A 21 -9.167 -10.598 3.119 1.00 0.00 C ATOM 256 O SER A 21 -9.465 -10.938 1.975 1.00 0.00 O ATOM 257 CB SER A 21 -9.671 -12.114 5.044 1.00 0.00 C ATOM 258 OG SER A 21 -9.391 -13.432 5.482 1.00 0.00 O ATOM 0 H SER A 21 -7.771 -10.642 5.786 1.00 0.00 H new ATOM 0 HA SER A 21 -8.171 -12.442 3.542 1.00 0.00 H new ATOM 0 HB2 SER A 21 -9.755 -11.451 5.905 1.00 0.00 H new ATOM 0 HB3 SER A 21 -10.633 -12.094 4.532 1.00 0.00 H new ATOM 0 HG SER A 21 -10.104 -13.736 6.082 1.00 0.00 H new ATOM 264 N GLU A 22 -9.333 -9.359 3.573 1.00 0.00 N ATOM 265 CA GLU A 22 -9.888 -8.306 2.732 1.00 0.00 C ATOM 266 C GLU A 22 -8.854 -7.214 2.474 1.00 0.00 C ATOM 267 O GLU A 22 -8.221 -6.713 3.403 1.00 0.00 O ATOM 268 CB GLU A 22 -11.132 -7.701 3.387 1.00 0.00 C ATOM 269 CG GLU A 22 -11.958 -6.841 2.446 1.00 0.00 C ATOM 270 CD GLU A 22 -12.931 -7.655 1.615 1.00 0.00 C ATOM 271 OE1 GLU A 22 -12.570 -8.782 1.216 1.00 0.00 O ATOM 272 OE2 GLU A 22 -14.052 -7.166 1.363 1.00 0.00 O ATOM 0 H GLU A 22 -9.091 -9.061 4.518 1.00 0.00 H new ATOM 0 HA GLU A 22 -10.169 -8.750 1.777 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -11.757 -8.506 3.773 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -10.825 -7.098 4.242 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -12.511 -6.102 3.026 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -11.291 -6.291 1.782 1.00 0.00 H new ATOM 279 N GLU A 23 -8.688 -6.852 1.206 1.00 0.00 N ATOM 280 CA GLU A 23 -7.730 -5.821 0.825 1.00 0.00 C ATOM 281 C GLU A 23 -7.803 -4.631 1.778 1.00 0.00 C ATOM 282 O GLU A 23 -6.781 -4.139 2.254 1.00 0.00 O ATOM 283 CB GLU A 23 -7.989 -5.356 -0.609 1.00 0.00 C ATOM 284 CG GLU A 23 -6.975 -4.343 -1.114 1.00 0.00 C ATOM 285 CD GLU A 23 -7.512 -3.497 -2.252 1.00 0.00 C ATOM 286 OE1 GLU A 23 -8.295 -4.026 -3.068 1.00 0.00 O ATOM 287 OE2 GLU A 23 -7.150 -2.304 -2.325 1.00 0.00 O ATOM 0 H GLU A 23 -9.204 -7.257 0.425 1.00 0.00 H new ATOM 0 HA GLU A 23 -6.730 -6.252 0.884 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -7.983 -6.223 -1.270 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -8.986 -4.919 -0.666 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -6.677 -3.692 -0.292 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -6.079 -4.867 -1.447 1.00 0.00 H new ATOM 294 N ALA A 24 -9.021 -4.174 2.052 1.00 0.00 N ATOM 295 CA ALA A 24 -9.229 -3.044 2.948 1.00 0.00 C ATOM 296 C ALA A 24 -8.424 -3.207 4.233 1.00 0.00 C ATOM 297 O ALA A 24 -7.557 -2.390 4.542 1.00 0.00 O ATOM 298 CB ALA A 24 -10.709 -2.888 3.266 1.00 0.00 C ATOM 0 H ALA A 24 -9.878 -4.570 1.666 1.00 0.00 H new ATOM 0 HA ALA A 24 -8.880 -2.143 2.444 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -10.850 -2.040 3.936 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -11.263 -2.717 2.343 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -11.075 -3.795 3.747 1.00 0.00 H new ATOM 304 N SER A 25 -8.718 -4.267 4.980 1.00 0.00 N ATOM 305 CA SER A 25 -8.025 -4.534 6.234 1.00 0.00 C ATOM 306 C SER A 25 -6.551 -4.153 6.132 1.00 0.00 C ATOM 307 O SER A 25 -6.002 -3.506 7.025 1.00 0.00 O ATOM 308 CB SER A 25 -8.156 -6.012 6.609 1.00 0.00 C ATOM 309 OG SER A 25 -8.060 -6.193 8.011 1.00 0.00 O ATOM 0 H SER A 25 -9.432 -4.954 4.738 1.00 0.00 H new ATOM 0 HA SER A 25 -8.487 -3.926 7.012 1.00 0.00 H new ATOM 0 HB2 SER A 25 -9.112 -6.397 6.254 1.00 0.00 H new ATOM 0 HB3 SER A 25 -7.376 -6.587 6.111 1.00 0.00 H new ATOM 0 HG SER A 25 -8.148 -7.145 8.225 1.00 0.00 H new ATOM 315 N LEU A 26 -5.916 -4.558 5.038 1.00 0.00 N ATOM 316 CA LEU A 26 -4.505 -4.259 4.818 1.00 0.00 C ATOM 317 C LEU A 26 -4.270 -2.753 4.758 1.00 0.00 C ATOM 318 O LEU A 26 -3.350 -2.232 5.388 1.00 0.00 O ATOM 319 CB LEU A 26 -4.022 -4.914 3.523 1.00 0.00 C ATOM 320 CG LEU A 26 -2.518 -4.843 3.256 1.00 0.00 C ATOM 321 CD1 LEU A 26 -2.081 -5.986 2.352 1.00 0.00 C ATOM 322 CD2 LEU A 26 -2.148 -3.502 2.639 1.00 0.00 C ATOM 0 H LEU A 26 -6.355 -5.094 4.290 1.00 0.00 H new ATOM 0 HA LEU A 26 -3.938 -4.663 5.657 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -4.319 -5.963 3.537 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -4.542 -4.446 2.687 1.00 0.00 H new ATOM 0 HG LEU A 26 -1.995 -4.939 4.208 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -1.008 -5.919 2.173 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -2.310 -6.937 2.832 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -2.612 -5.922 1.402 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -1.074 -3.470 2.456 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -2.681 -3.376 1.696 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -2.424 -2.699 3.322 1.00 0.00 H new ATOM 334 N LYS A 27 -5.110 -2.059 3.998 1.00 0.00 N ATOM 335 CA LYS A 27 -4.997 -0.612 3.858 1.00 0.00 C ATOM 336 C LYS A 27 -4.966 0.066 5.224 1.00 0.00 C ATOM 337 O LYS A 27 -4.084 0.879 5.504 1.00 0.00 O ATOM 338 CB LYS A 27 -6.164 -0.066 3.032 1.00 0.00 C ATOM 339 CG LYS A 27 -5.889 -0.029 1.539 1.00 0.00 C ATOM 340 CD LYS A 27 -5.759 -1.429 0.962 1.00 0.00 C ATOM 341 CE LYS A 27 -4.884 -1.440 -0.282 1.00 0.00 C ATOM 342 NZ LYS A 27 -3.443 -1.268 0.051 1.00 0.00 N ATOM 0 H LYS A 27 -5.877 -2.475 3.469 1.00 0.00 H new ATOM 0 HA LYS A 27 -4.062 -0.394 3.342 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -7.046 -0.680 3.215 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -6.400 0.942 3.374 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -6.696 0.501 1.032 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -4.972 0.530 1.350 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -5.334 -2.095 1.713 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -6.748 -1.816 0.716 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -5.024 -2.380 -0.816 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -5.199 -0.642 -0.954 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -3.024 -0.553 -0.578 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -3.350 -0.958 1.039 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -2.947 -2.173 -0.076 1.00 0.00 H new ATOM 356 N ARG A 28 -5.932 -0.273 6.070 1.00 0.00 N ATOM 357 CA ARG A 28 -6.015 0.303 7.407 1.00 0.00 C ATOM 358 C ARG A 28 -4.777 -0.049 8.228 1.00 0.00 C ATOM 359 O ARG A 28 -4.198 0.808 8.895 1.00 0.00 O ATOM 360 CB ARG A 28 -7.273 -0.193 8.123 1.00 0.00 C ATOM 361 CG ARG A 28 -7.767 0.749 9.208 1.00 0.00 C ATOM 362 CD ARG A 28 -8.962 0.168 9.948 1.00 0.00 C ATOM 363 NE ARG A 28 -10.137 0.058 9.088 1.00 0.00 N ATOM 364 CZ ARG A 28 -11.349 -0.251 9.535 1.00 0.00 C ATOM 365 NH1 ARG A 28 -11.545 -0.479 10.827 1.00 0.00 N ATOM 366 NH2 ARG A 28 -12.369 -0.332 8.690 1.00 0.00 N ATOM 0 H ARG A 28 -6.669 -0.944 5.854 1.00 0.00 H new ATOM 0 HA ARG A 28 -6.067 1.387 7.306 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -8.066 -0.336 7.389 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -7.069 -1.168 8.565 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -6.961 0.947 9.915 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -8.043 1.705 8.763 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -8.704 -0.817 10.337 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -9.198 0.797 10.806 1.00 0.00 H new ATOM 0 HE ARG A 28 -10.021 0.228 8.089 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -10.764 -0.417 11.480 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -12.477 -0.716 11.167 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -12.223 -0.157 7.696 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -13.299 -0.569 9.035 1.00 0.00 H new ATOM 380 N HIS A 29 -4.379 -1.316 8.174 1.00 0.00 N ATOM 381 CA HIS A 29 -3.210 -1.782 8.913 1.00 0.00 C ATOM 382 C HIS A 29 -2.006 -0.882 8.648 1.00 0.00 C ATOM 383 O HIS A 29 -1.406 -0.340 9.577 1.00 0.00 O ATOM 384 CB HIS A 29 -2.879 -3.224 8.528 1.00 0.00 C ATOM 385 CG HIS A 29 -1.435 -3.577 8.715 1.00 0.00 C ATOM 386 ND1 HIS A 29 -0.965 -4.264 9.814 1.00 0.00 N ATOM 387 CD2 HIS A 29 -0.356 -3.335 7.934 1.00 0.00 C ATOM 388 CE1 HIS A 29 0.342 -4.428 9.701 1.00 0.00 C ATOM 389 NE2 HIS A 29 0.735 -3.874 8.569 1.00 0.00 N ATOM 0 H HIS A 29 -4.848 -2.038 7.627 1.00 0.00 H new ATOM 0 HA HIS A 29 -3.443 -1.743 9.977 1.00 0.00 H new ATOM 0 HB2 HIS A 29 -3.490 -3.900 9.125 1.00 0.00 H new ATOM 0 HB3 HIS A 29 -3.152 -3.385 7.485 1.00 0.00 H new ATOM 0 HD1 HIS A 29 -1.536 -4.594 10.592 1.00 0.00 H new ATOM 0 HD2 HIS A 29 -0.354 -2.815 6.988 1.00 0.00 H new ATOM 0 HE1 HIS A 29 0.980 -4.930 10.414 1.00 0.00 H new ATOM 397 N THR A 30 -1.657 -0.729 7.374 1.00 0.00 N ATOM 398 CA THR A 30 -0.524 0.103 6.987 1.00 0.00 C ATOM 399 C THR A 30 -0.596 1.473 7.651 1.00 0.00 C ATOM 400 O THR A 30 0.431 2.088 7.943 1.00 0.00 O ATOM 401 CB THR A 30 -0.459 0.288 5.460 1.00 0.00 C ATOM 402 OG1 THR A 30 -0.445 -0.989 4.812 1.00 0.00 O ATOM 403 CG2 THR A 30 0.779 1.077 5.062 1.00 0.00 C ATOM 0 H THR A 30 -2.143 -1.170 6.593 1.00 0.00 H new ATOM 0 HA THR A 30 0.376 -0.413 7.322 1.00 0.00 H new ATOM 0 HB THR A 30 -1.342 0.845 5.146 1.00 0.00 H new ATOM 0 HG1 THR A 30 -0.405 -0.863 3.841 1.00 0.00 H new ATOM 0 HG21 THR A 30 0.803 1.195 3.979 1.00 0.00 H new ATOM 0 HG22 THR A 30 0.751 2.060 5.533 1.00 0.00 H new ATOM 0 HG23 THR A 30 1.671 0.543 5.389 1.00 0.00 H new ATOM 411 N LEU A 31 -1.814 1.947 7.888 1.00 0.00 N ATOM 412 CA LEU A 31 -2.020 3.246 8.519 1.00 0.00 C ATOM 413 C LEU A 31 -2.079 3.111 10.038 1.00 0.00 C ATOM 414 O LEU A 31 -1.864 4.080 10.765 1.00 0.00 O ATOM 415 CB LEU A 31 -3.308 3.888 8.002 1.00 0.00 C ATOM 416 CG LEU A 31 -3.167 4.773 6.763 1.00 0.00 C ATOM 417 CD1 LEU A 31 -2.582 6.126 7.138 1.00 0.00 C ATOM 418 CD2 LEU A 31 -2.304 4.088 5.714 1.00 0.00 C ATOM 0 H LEU A 31 -2.674 1.451 7.653 1.00 0.00 H new ATOM 0 HA LEU A 31 -1.175 3.885 8.262 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -4.021 3.095 7.778 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -3.739 4.487 8.804 1.00 0.00 H new ATOM 0 HG LEU A 31 -4.158 4.934 6.339 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -2.489 6.743 6.244 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -3.239 6.621 7.853 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -1.598 5.986 7.586 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -2.215 4.732 4.839 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -1.313 3.896 6.126 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -2.765 3.144 5.424 1.00 0.00 H new ATOM 430 N GLN A 32 -2.370 1.902 10.508 1.00 0.00 N ATOM 431 CA GLN A 32 -2.455 1.640 11.940 1.00 0.00 C ATOM 432 C GLN A 32 -1.125 1.127 12.480 1.00 0.00 C ATOM 433 O GLN A 32 -0.478 1.784 13.295 1.00 0.00 O ATOM 434 CB GLN A 32 -3.563 0.625 12.229 1.00 0.00 C ATOM 435 CG GLN A 32 -3.833 0.426 13.711 1.00 0.00 C ATOM 436 CD GLN A 32 -4.343 1.684 14.386 1.00 0.00 C ATOM 437 OE1 GLN A 32 -5.378 2.231 14.005 1.00 0.00 O ATOM 438 NE2 GLN A 32 -3.616 2.150 15.395 1.00 0.00 N ATOM 0 H GLN A 32 -2.551 1.089 9.919 1.00 0.00 H new ATOM 0 HA GLN A 32 -2.691 2.578 12.442 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -4.481 0.953 11.742 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -3.292 -0.333 11.786 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -4.564 -0.372 13.839 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -2.916 0.101 14.203 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -2.765 1.664 15.677 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -3.909 2.994 15.888 1.00 0.00 H new ATOM 447 N THR A 33 -0.721 -0.054 12.020 1.00 0.00 N ATOM 448 CA THR A 33 0.531 -0.657 12.458 1.00 0.00 C ATOM 449 C THR A 33 1.717 0.250 12.146 1.00 0.00 C ATOM 450 O THR A 33 2.562 0.500 13.006 1.00 0.00 O ATOM 451 CB THR A 33 0.759 -2.027 11.791 1.00 0.00 C ATOM 452 OG1 THR A 33 -0.252 -2.950 12.212 1.00 0.00 O ATOM 453 CG2 THR A 33 2.133 -2.577 12.141 1.00 0.00 C ATOM 0 H THR A 33 -1.244 -0.611 11.344 1.00 0.00 H new ATOM 0 HA THR A 33 0.455 -0.794 13.537 1.00 0.00 H new ATOM 0 HB THR A 33 0.703 -1.895 10.710 1.00 0.00 H new ATOM 0 HG1 THR A 33 -0.827 -3.175 11.451 1.00 0.00 H new ATOM 0 HG21 THR A 33 2.271 -3.545 11.659 1.00 0.00 H new ATOM 0 HG22 THR A 33 2.901 -1.886 11.794 1.00 0.00 H new ATOM 0 HG23 THR A 33 2.213 -2.695 13.222 1.00 0.00 H new ATOM 461 N HIS A 34 1.772 0.741 10.912 1.00 0.00 N ATOM 462 CA HIS A 34 2.854 1.622 10.488 1.00 0.00 C ATOM 463 C HIS A 34 2.398 3.077 10.478 1.00 0.00 C ATOM 464 O HIS A 34 2.018 3.613 9.437 1.00 0.00 O ATOM 465 CB HIS A 34 3.350 1.222 9.098 1.00 0.00 C ATOM 466 CG HIS A 34 3.707 -0.228 8.983 1.00 0.00 C ATOM 467 ND1 HIS A 34 4.966 -0.718 9.259 1.00 0.00 N ATOM 468 CD2 HIS A 34 2.960 -1.298 8.621 1.00 0.00 C ATOM 469 CE1 HIS A 34 4.979 -2.025 9.071 1.00 0.00 C ATOM 470 NE2 HIS A 34 3.774 -2.402 8.684 1.00 0.00 N ATOM 0 H HIS A 34 1.080 0.544 10.189 1.00 0.00 H new ATOM 0 HA HIS A 34 3.672 1.521 11.201 1.00 0.00 H new ATOM 0 HB2 HIS A 34 2.579 1.457 8.365 1.00 0.00 H new ATOM 0 HB3 HIS A 34 4.223 1.824 8.846 1.00 0.00 H new ATOM 0 HD2 HIS A 34 1.918 -1.285 8.336 1.00 0.00 H new ATOM 0 HE1 HIS A 34 5.830 -2.675 9.210 1.00 0.00 H new ATOM 0 HE2 HIS A 34 3.493 -3.358 8.467 1.00 0.00 H new