USER MOD reduce.3.24.130724 H: found=0, std=0, add=196, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 193 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 11 CYS SG : rot -147:sc= 0.349 USER MOD Set 1.2: A 14 CYS SG : rot 145:sc= 0.388 USER MOD Set 1.3: A 27 HIS : no HE2:sc= 0.0217 K(o=0.54,f=-2.4) USER MOD Set 1.4: A 32 HIS : no HD1:sc= -0.221 K(o=0.54,f=-1.9) USER MOD Single : A 9 LYS NZ :NH3+ -157:sc= 0 (180deg=-0.00345) USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 19 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 22 LYS NZ :NH3+ -150:sc= 0 (180deg=-0.0289) USER MOD Single : A 23 THR OG1 : rot 180:sc= -0.93 USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 LYS NZ :NH3+ 163:sc= 0 (180deg=-0.185) USER MOD Single : A 29 GLN : amide:sc= -0.299 K(o=-0.3,f=-2.4!) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 111 N LYS A 9 -5.700 2.611 -1.395 1.00 0.00 N ATOM 112 CA LYS A 9 -4.652 2.524 -0.385 1.00 0.00 C ATOM 113 C LYS A 9 -5.054 1.586 0.749 1.00 0.00 C ATOM 114 O LYS A 9 -4.802 1.861 1.921 1.00 0.00 O ATOM 115 CB LYS A 9 -4.318 3.916 0.157 1.00 0.00 C ATOM 116 CG LYS A 9 -5.501 4.642 0.780 1.00 0.00 C ATOM 117 CD LYS A 9 -5.100 6.012 1.310 1.00 0.00 C ATOM 118 CE LYS A 9 -5.645 7.133 0.440 1.00 0.00 C ATOM 119 NZ LYS A 9 -4.871 7.283 -0.823 1.00 0.00 N ATOM 0 HA LYS A 9 -3.761 2.111 -0.857 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -3.529 3.824 0.903 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -3.919 4.524 -0.655 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -6.291 4.755 0.038 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -5.910 4.042 1.593 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -5.469 6.130 2.329 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -4.013 6.081 1.354 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -6.690 6.933 0.204 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -5.617 8.070 0.996 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -4.994 8.247 -1.193 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -3.863 7.110 -0.635 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -5.215 6.597 -1.525 1.00 0.00 H new ATOM 133 N TYR A 10 -5.680 0.476 0.379 1.00 0.00 N ATOM 134 CA TYR A 10 -6.123 -0.522 1.347 1.00 0.00 C ATOM 135 C TYR A 10 -6.238 -1.893 0.689 1.00 0.00 C ATOM 136 O TYR A 10 -7.046 -2.087 -0.219 1.00 0.00 O ATOM 137 CB TYR A 10 -7.470 -0.115 1.950 1.00 0.00 C ATOM 138 CG TYR A 10 -8.029 -1.120 2.932 1.00 0.00 C ATOM 139 CD1 TYR A 10 -7.519 -1.219 4.220 1.00 0.00 C ATOM 140 CD2 TYR A 10 -9.067 -1.970 2.569 1.00 0.00 C ATOM 141 CE1 TYR A 10 -8.027 -2.136 5.120 1.00 0.00 C ATOM 142 CE2 TYR A 10 -9.581 -2.890 3.464 1.00 0.00 C ATOM 143 CZ TYR A 10 -9.057 -2.969 4.737 1.00 0.00 C ATOM 144 OH TYR A 10 -9.566 -3.884 5.631 1.00 0.00 O ATOM 0 H TYR A 10 -5.894 0.242 -0.591 1.00 0.00 H new ATOM 0 HA TYR A 10 -5.382 -0.580 2.144 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -7.357 0.846 2.453 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -8.189 0.030 1.144 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -6.712 -0.568 4.523 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -9.479 -1.911 1.572 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -7.620 -2.200 6.118 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -10.388 -3.543 3.168 1.00 0.00 H new ATOM 0 HH TYR A 10 -10.287 -4.392 5.204 1.00 0.00 H new ATOM 154 N CYS A 11 -5.426 -2.842 1.146 1.00 0.00 N ATOM 155 CA CYS A 11 -5.452 -4.189 0.586 1.00 0.00 C ATOM 156 C CYS A 11 -6.514 -5.045 1.261 1.00 0.00 C ATOM 157 O CYS A 11 -6.483 -5.256 2.473 1.00 0.00 O ATOM 158 CB CYS A 11 -4.088 -4.868 0.717 1.00 0.00 C ATOM 159 SG CYS A 11 -3.831 -6.235 -0.460 1.00 0.00 S ATOM 0 H CYS A 11 -4.748 -2.705 1.896 1.00 0.00 H new ATOM 0 HA CYS A 11 -5.698 -4.093 -0.472 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -3.306 -4.123 0.570 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -3.978 -5.250 1.732 1.00 0.00 H new ATOM 0 HG CYS A 11 -3.083 -7.146 0.089 1.00 0.00 H new ATOM 164 N SER A 12 -7.447 -5.544 0.462 1.00 0.00 N ATOM 165 CA SER A 12 -8.516 -6.392 0.972 1.00 0.00 C ATOM 166 C SER A 12 -8.014 -7.818 1.178 1.00 0.00 C ATOM 167 O SER A 12 -8.585 -8.583 1.956 1.00 0.00 O ATOM 168 CB SER A 12 -9.704 -6.389 0.010 1.00 0.00 C ATOM 169 OG SER A 12 -9.348 -6.946 -1.243 1.00 0.00 O ATOM 0 H SER A 12 -7.485 -5.376 -0.543 1.00 0.00 H new ATOM 0 HA SER A 12 -8.841 -5.993 1.933 1.00 0.00 H new ATOM 0 HB2 SER A 12 -10.528 -6.957 0.443 1.00 0.00 H new ATOM 0 HB3 SER A 12 -10.060 -5.368 -0.130 1.00 0.00 H new ATOM 0 HG SER A 12 -10.126 -6.934 -1.839 1.00 0.00 H new ATOM 175 N THR A 13 -6.939 -8.168 0.475 1.00 0.00 N ATOM 176 CA THR A 13 -6.356 -9.497 0.578 1.00 0.00 C ATOM 177 C THR A 13 -5.483 -9.616 1.823 1.00 0.00 C ATOM 178 O THR A 13 -5.513 -10.633 2.516 1.00 0.00 O ATOM 179 CB THR A 13 -5.530 -9.813 -0.670 1.00 0.00 C ATOM 180 OG1 THR A 13 -6.295 -9.603 -1.843 1.00 0.00 O ATOM 181 CG2 THR A 13 -5.016 -11.236 -0.704 1.00 0.00 C ATOM 0 H THR A 13 -6.456 -7.546 -0.173 1.00 0.00 H new ATOM 0 HA THR A 13 -7.171 -10.217 0.659 1.00 0.00 H new ATOM 0 HB THR A 13 -4.675 -9.138 -0.630 1.00 0.00 H new ATOM 0 HG1 THR A 13 -5.749 -9.809 -2.631 1.00 0.00 H new ATOM 0 HG21 THR A 13 -4.439 -11.393 -1.615 1.00 0.00 H new ATOM 0 HG22 THR A 13 -4.380 -11.414 0.163 1.00 0.00 H new ATOM 0 HG23 THR A 13 -5.858 -11.928 -0.685 1.00 0.00 H new ATOM 189 N CYS A 14 -4.704 -8.573 2.105 1.00 0.00 N ATOM 190 CA CYS A 14 -3.827 -8.578 3.271 1.00 0.00 C ATOM 191 C CYS A 14 -4.446 -7.809 4.438 1.00 0.00 C ATOM 192 O CYS A 14 -3.868 -7.749 5.524 1.00 0.00 O ATOM 193 CB CYS A 14 -2.468 -7.977 2.914 1.00 0.00 C ATOM 194 SG CYS A 14 -1.672 -8.751 1.471 1.00 0.00 S ATOM 0 H CYS A 14 -4.663 -7.721 1.546 1.00 0.00 H new ATOM 0 HA CYS A 14 -3.692 -9.614 3.581 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -2.593 -6.912 2.719 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -1.805 -8.068 3.774 1.00 0.00 H new ATOM 0 HG CYS A 14 -1.015 -7.850 0.803 1.00 0.00 H new ATOM 199 N ASP A 15 -5.619 -7.221 4.213 1.00 0.00 N ATOM 200 CA ASP A 15 -6.301 -6.460 5.253 1.00 0.00 C ATOM 201 C ASP A 15 -5.392 -5.372 5.810 1.00 0.00 C ATOM 202 O ASP A 15 -5.388 -5.100 7.011 1.00 0.00 O ATOM 203 CB ASP A 15 -6.757 -7.394 6.375 1.00 0.00 C ATOM 204 CG ASP A 15 -8.252 -7.321 6.618 1.00 0.00 C ATOM 205 OD1 ASP A 15 -9.015 -7.310 5.629 1.00 0.00 O ATOM 206 OD2 ASP A 15 -8.660 -7.274 7.797 1.00 0.00 O ATOM 0 H ASP A 15 -6.114 -7.258 3.322 1.00 0.00 H new ATOM 0 HA ASP A 15 -7.176 -5.982 4.812 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -6.482 -8.419 6.125 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -6.230 -7.138 7.294 1.00 0.00 H new ATOM 211 N ILE A 16 -4.624 -4.753 4.923 1.00 0.00 N ATOM 212 CA ILE A 16 -3.707 -3.691 5.313 1.00 0.00 C ATOM 213 C ILE A 16 -4.186 -2.346 4.784 1.00 0.00 C ATOM 214 O ILE A 16 -5.019 -2.288 3.880 1.00 0.00 O ATOM 215 CB ILE A 16 -2.279 -3.956 4.796 1.00 0.00 C ATOM 216 CG1 ILE A 16 -1.909 -5.429 4.979 1.00 0.00 C ATOM 217 CG2 ILE A 16 -1.280 -3.061 5.514 1.00 0.00 C ATOM 218 CD1 ILE A 16 -1.845 -5.861 6.428 1.00 0.00 C ATOM 0 H ILE A 16 -4.618 -4.969 3.926 1.00 0.00 H new ATOM 0 HA ILE A 16 -3.686 -3.671 6.403 1.00 0.00 H new ATOM 0 HB ILE A 16 -2.247 -3.723 3.732 1.00 0.00 H new ATOM 0 HG12 ILE A 16 -2.640 -6.046 4.456 1.00 0.00 H new ATOM 0 HG13 ILE A 16 -0.942 -5.613 4.510 1.00 0.00 H new ATOM 0 HG21 ILE A 16 -0.277 -3.260 5.138 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -1.534 -2.016 5.335 1.00 0.00 H new ATOM 0 HG23 ILE A 16 -1.313 -3.264 6.584 1.00 0.00 H new ATOM 0 HD11 ILE A 16 -1.577 -6.916 6.482 1.00 0.00 H new ATOM 0 HD12 ILE A 16 -1.094 -5.269 6.951 1.00 0.00 H new ATOM 0 HD13 ILE A 16 -2.817 -5.709 6.896 1.00 0.00 H new ATOM 230 N SER A 17 -3.660 -1.269 5.351 1.00 0.00 N ATOM 231 CA SER A 17 -4.044 0.071 4.931 1.00 0.00 C ATOM 232 C SER A 17 -2.821 0.903 4.559 1.00 0.00 C ATOM 233 O SER A 17 -1.701 0.606 4.975 1.00 0.00 O ATOM 234 CB SER A 17 -4.832 0.770 6.040 1.00 0.00 C ATOM 235 OG SER A 17 -4.464 0.276 7.316 1.00 0.00 O ATOM 0 H SER A 17 -2.969 -1.297 6.100 1.00 0.00 H new ATOM 0 HA SER A 17 -4.676 -0.023 4.048 1.00 0.00 H new ATOM 0 HB2 SER A 17 -4.652 1.844 5.997 1.00 0.00 H new ATOM 0 HB3 SER A 17 -5.900 0.619 5.882 1.00 0.00 H new ATOM 0 HG SER A 17 -4.980 0.740 8.008 1.00 0.00 H new ATOM 241 N PHE A 18 -3.051 1.947 3.772 1.00 0.00 N ATOM 242 CA PHE A 18 -1.993 2.833 3.334 1.00 0.00 C ATOM 243 C PHE A 18 -2.497 4.270 3.309 1.00 0.00 C ATOM 244 O PHE A 18 -3.651 4.524 2.970 1.00 0.00 O ATOM 245 CB PHE A 18 -1.511 2.422 1.943 1.00 0.00 C ATOM 246 CG PHE A 18 -0.775 1.113 1.925 1.00 0.00 C ATOM 247 CD1 PHE A 18 0.504 1.013 2.447 1.00 0.00 C ATOM 248 CD2 PHE A 18 -1.366 -0.020 1.387 1.00 0.00 C ATOM 249 CE1 PHE A 18 1.181 -0.193 2.431 1.00 0.00 C ATOM 250 CE2 PHE A 18 -0.695 -1.227 1.369 1.00 0.00 C ATOM 251 CZ PHE A 18 0.580 -1.314 1.892 1.00 0.00 C ATOM 0 H PHE A 18 -3.976 2.198 3.423 1.00 0.00 H new ATOM 0 HA PHE A 18 -1.158 2.763 4.032 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -2.370 2.356 1.275 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -0.859 3.201 1.548 1.00 0.00 H new ATOM 0 HD1 PHE A 18 0.978 1.886 2.871 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -2.363 0.042 0.977 1.00 0.00 H new ATOM 0 HE1 PHE A 18 2.179 -0.258 2.840 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -1.167 -2.102 0.946 1.00 0.00 H new ATOM 0 HZ PHE A 18 1.106 -2.257 1.880 1.00 0.00 H new ATOM 261 N ASN A 19 -1.633 5.203 3.675 1.00 0.00 N ATOM 262 CA ASN A 19 -2.002 6.615 3.693 1.00 0.00 C ATOM 263 C ASN A 19 -1.594 7.310 2.395 1.00 0.00 C ATOM 264 O ASN A 19 -1.962 8.459 2.156 1.00 0.00 O ATOM 265 CB ASN A 19 -1.355 7.318 4.887 1.00 0.00 C ATOM 266 CG ASN A 19 -2.120 7.090 6.176 1.00 0.00 C ATOM 267 OD1 ASN A 19 -1.729 6.270 7.007 1.00 0.00 O ATOM 268 ND2 ASN A 19 -3.219 7.816 6.348 1.00 0.00 N ATOM 0 H ASN A 19 -0.673 5.012 3.963 1.00 0.00 H new ATOM 0 HA ASN A 19 -3.086 6.676 3.786 1.00 0.00 H new ATOM 0 HB2 ASN A 19 -0.333 6.959 5.006 1.00 0.00 H new ATOM 0 HB3 ASN A 19 -1.296 8.388 4.687 1.00 0.00 H new ATOM 0 HD21 ASN A 19 -3.776 7.705 7.195 1.00 0.00 H new ATOM 0 HD22 ASN A 19 -3.506 8.484 5.633 1.00 0.00 H new ATOM 275 N TYR A 20 -0.833 6.608 1.558 1.00 0.00 N ATOM 276 CA TYR A 20 -0.383 7.162 0.289 1.00 0.00 C ATOM 277 C TYR A 20 -0.515 6.133 -0.826 1.00 0.00 C ATOM 278 O TYR A 20 0.007 5.024 -0.724 1.00 0.00 O ATOM 279 CB TYR A 20 1.070 7.628 0.399 1.00 0.00 C ATOM 280 CG TYR A 20 1.274 8.746 1.398 1.00 0.00 C ATOM 281 CD1 TYR A 20 1.373 8.478 2.757 1.00 0.00 C ATOM 282 CD2 TYR A 20 1.370 10.067 0.980 1.00 0.00 C ATOM 283 CE1 TYR A 20 1.560 9.497 3.673 1.00 0.00 C ATOM 284 CE2 TYR A 20 1.557 11.091 1.890 1.00 0.00 C ATOM 285 CZ TYR A 20 1.652 10.800 3.234 1.00 0.00 C ATOM 286 OH TYR A 20 1.839 11.817 4.142 1.00 0.00 O ATOM 0 H TYR A 20 -0.517 5.655 1.738 1.00 0.00 H new ATOM 0 HA TYR A 20 -1.014 8.018 0.048 1.00 0.00 H new ATOM 0 HB2 TYR A 20 1.694 6.780 0.682 1.00 0.00 H new ATOM 0 HB3 TYR A 20 1.411 7.961 -0.581 1.00 0.00 H new ATOM 0 HD1 TYR A 20 1.303 7.458 3.104 1.00 0.00 H new ATOM 0 HD2 TYR A 20 1.297 10.298 -0.073 1.00 0.00 H new ATOM 0 HE1 TYR A 20 1.634 9.273 4.727 1.00 0.00 H new ATOM 0 HE2 TYR A 20 1.628 12.113 1.550 1.00 0.00 H new ATOM 0 HH TYR A 20 1.884 12.674 3.669 1.00 0.00 H new ATOM 296 N VAL A 21 -1.217 6.508 -1.893 1.00 0.00 N ATOM 297 CA VAL A 21 -1.414 5.613 -3.030 1.00 0.00 C ATOM 298 C VAL A 21 -0.091 4.999 -3.476 1.00 0.00 C ATOM 299 O VAL A 21 -0.057 3.890 -4.009 1.00 0.00 O ATOM 300 CB VAL A 21 -2.058 6.346 -4.222 1.00 0.00 C ATOM 301 CG1 VAL A 21 -2.481 5.352 -5.294 1.00 0.00 C ATOM 302 CG2 VAL A 21 -3.244 7.180 -3.763 1.00 0.00 C ATOM 0 H VAL A 21 -1.657 7.422 -1.994 1.00 0.00 H new ATOM 0 HA VAL A 21 -2.087 4.822 -2.699 1.00 0.00 H new ATOM 0 HB VAL A 21 -1.316 7.019 -4.652 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -2.934 5.888 -6.128 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -1.608 4.803 -5.646 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -3.205 4.652 -4.876 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -3.684 7.689 -4.620 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -3.990 6.531 -3.304 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -2.909 7.919 -3.035 1.00 0.00 H new ATOM 312 N LYS A 22 0.998 5.726 -3.245 1.00 0.00 N ATOM 313 CA LYS A 22 2.326 5.252 -3.613 1.00 0.00 C ATOM 314 C LYS A 22 2.694 4.022 -2.796 1.00 0.00 C ATOM 315 O LYS A 22 3.309 3.085 -3.306 1.00 0.00 O ATOM 316 CB LYS A 22 3.366 6.354 -3.400 1.00 0.00 C ATOM 317 CG LYS A 22 3.514 6.778 -1.948 1.00 0.00 C ATOM 318 CD LYS A 22 4.596 5.979 -1.242 1.00 0.00 C ATOM 319 CE LYS A 22 5.909 6.745 -1.187 1.00 0.00 C ATOM 320 NZ LYS A 22 5.867 7.846 -0.186 1.00 0.00 N ATOM 0 H LYS A 22 0.986 6.646 -2.804 1.00 0.00 H new ATOM 0 HA LYS A 22 2.314 4.982 -4.669 1.00 0.00 H new ATOM 0 HB2 LYS A 22 4.331 6.007 -3.769 1.00 0.00 H new ATOM 0 HB3 LYS A 22 3.090 7.223 -3.997 1.00 0.00 H new ATOM 0 HG2 LYS A 22 3.755 7.840 -1.901 1.00 0.00 H new ATOM 0 HG3 LYS A 22 2.564 6.643 -1.430 1.00 0.00 H new ATOM 0 HD2 LYS A 22 4.271 5.739 -0.230 1.00 0.00 H new ATOM 0 HD3 LYS A 22 4.747 5.032 -1.761 1.00 0.00 H new ATOM 0 HE2 LYS A 22 6.719 6.059 -0.939 1.00 0.00 H new ATOM 0 HE3 LYS A 22 6.130 7.157 -2.171 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 6.492 8.619 -0.493 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 4.893 8.201 -0.101 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 6.187 7.489 0.737 1.00 0.00 H new ATOM 334 N THR A 23 2.304 4.026 -1.525 1.00 0.00 N ATOM 335 CA THR A 23 2.587 2.904 -0.642 1.00 0.00 C ATOM 336 C THR A 23 1.822 1.670 -1.096 1.00 0.00 C ATOM 337 O THR A 23 2.357 0.562 -1.105 1.00 0.00 O ATOM 338 CB THR A 23 2.222 3.250 0.803 1.00 0.00 C ATOM 339 OG1 THR A 23 2.277 4.650 1.011 1.00 0.00 O ATOM 340 CG2 THR A 23 3.129 2.598 1.823 1.00 0.00 C ATOM 0 H THR A 23 1.793 4.792 -1.086 1.00 0.00 H new ATOM 0 HA THR A 23 3.655 2.692 -0.687 1.00 0.00 H new ATOM 0 HB THR A 23 1.211 2.868 0.945 1.00 0.00 H new ATOM 0 HG1 THR A 23 2.039 4.852 1.940 1.00 0.00 H new ATOM 0 HG21 THR A 23 2.814 2.885 2.826 1.00 0.00 H new ATOM 0 HG22 THR A 23 3.071 1.514 1.721 1.00 0.00 H new ATOM 0 HG23 THR A 23 4.156 2.924 1.658 1.00 0.00 H new ATOM 348 N TYR A 24 0.570 1.875 -1.488 1.00 0.00 N ATOM 349 CA TYR A 24 -0.266 0.783 -1.962 1.00 0.00 C ATOM 350 C TYR A 24 0.304 0.205 -3.250 1.00 0.00 C ATOM 351 O TYR A 24 0.123 -0.975 -3.549 1.00 0.00 O ATOM 352 CB TYR A 24 -1.695 1.270 -2.191 1.00 0.00 C ATOM 353 CG TYR A 24 -2.698 0.153 -2.374 1.00 0.00 C ATOM 354 CD1 TYR A 24 -2.655 -0.984 -1.577 1.00 0.00 C ATOM 355 CD2 TYR A 24 -3.688 0.236 -3.345 1.00 0.00 C ATOM 356 CE1 TYR A 24 -3.570 -2.006 -1.742 1.00 0.00 C ATOM 357 CE2 TYR A 24 -4.607 -0.782 -3.516 1.00 0.00 C ATOM 358 CZ TYR A 24 -4.543 -1.900 -2.713 1.00 0.00 C ATOM 359 OH TYR A 24 -5.456 -2.915 -2.880 1.00 0.00 O ATOM 0 H TYR A 24 0.113 2.787 -1.486 1.00 0.00 H new ATOM 0 HA TYR A 24 -0.281 0.001 -1.203 1.00 0.00 H new ATOM 0 HB2 TYR A 24 -2.000 1.884 -1.344 1.00 0.00 H new ATOM 0 HB3 TYR A 24 -1.714 1.911 -3.073 1.00 0.00 H new ATOM 0 HD1 TYR A 24 -1.894 -1.070 -0.816 1.00 0.00 H new ATOM 0 HD2 TYR A 24 -3.740 1.110 -3.977 1.00 0.00 H new ATOM 0 HE1 TYR A 24 -3.523 -2.883 -1.114 1.00 0.00 H new ATOM 0 HE2 TYR A 24 -5.371 -0.702 -4.275 1.00 0.00 H new ATOM 0 HH TYR A 24 -6.074 -2.683 -3.605 1.00 0.00 H new ATOM 369 N LEU A 25 1.011 1.044 -4.002 1.00 0.00 N ATOM 370 CA LEU A 25 1.625 0.615 -5.249 1.00 0.00 C ATOM 371 C LEU A 25 2.857 -0.224 -4.952 1.00 0.00 C ATOM 372 O LEU A 25 3.055 -1.292 -5.532 1.00 0.00 O ATOM 373 CB LEU A 25 2.005 1.825 -6.106 1.00 0.00 C ATOM 374 CG LEU A 25 0.901 2.332 -7.035 1.00 0.00 C ATOM 375 CD1 LEU A 25 1.049 3.827 -7.273 1.00 0.00 C ATOM 376 CD2 LEU A 25 0.925 1.575 -8.354 1.00 0.00 C ATOM 0 H LEU A 25 1.171 2.024 -3.767 1.00 0.00 H new ATOM 0 HA LEU A 25 0.906 0.013 -5.805 1.00 0.00 H new ATOM 0 HB2 LEU A 25 2.306 2.639 -5.446 1.00 0.00 H new ATOM 0 HB3 LEU A 25 2.875 1.565 -6.709 1.00 0.00 H new ATOM 0 HG LEU A 25 -0.062 2.155 -6.555 1.00 0.00 H new ATOM 0 HD11 LEU A 25 0.255 4.170 -7.936 1.00 0.00 H new ATOM 0 HD12 LEU A 25 0.981 4.355 -6.322 1.00 0.00 H new ATOM 0 HD13 LEU A 25 2.017 4.028 -7.732 1.00 0.00 H new ATOM 0 HD21 LEU A 25 0.133 1.949 -9.003 1.00 0.00 H new ATOM 0 HD22 LEU A 25 1.890 1.720 -8.839 1.00 0.00 H new ATOM 0 HD23 LEU A 25 0.769 0.513 -8.167 1.00 0.00 H new ATOM 388 N ALA A 26 3.677 0.264 -4.028 1.00 0.00 N ATOM 389 CA ALA A 26 4.884 -0.440 -3.635 1.00 0.00 C ATOM 390 C ALA A 26 4.539 -1.792 -3.024 1.00 0.00 C ATOM 391 O ALA A 26 5.290 -2.756 -3.167 1.00 0.00 O ATOM 392 CB ALA A 26 5.693 0.398 -2.654 1.00 0.00 C ATOM 0 H ALA A 26 3.524 1.146 -3.539 1.00 0.00 H new ATOM 0 HA ALA A 26 5.490 -0.610 -4.525 1.00 0.00 H new ATOM 0 HB1 ALA A 26 6.595 -0.144 -2.369 1.00 0.00 H new ATOM 0 HB2 ALA A 26 5.970 1.342 -3.124 1.00 0.00 H new ATOM 0 HB3 ALA A 26 5.094 0.597 -1.765 1.00 0.00 H new ATOM 398 N HIS A 27 3.393 -1.858 -2.349 1.00 0.00 N ATOM 399 CA HIS A 27 2.952 -3.101 -1.729 1.00 0.00 C ATOM 400 C HIS A 27 2.603 -4.132 -2.797 1.00 0.00 C ATOM 401 O HIS A 27 3.133 -5.242 -2.799 1.00 0.00 O ATOM 402 CB HIS A 27 1.742 -2.852 -0.821 1.00 0.00 C ATOM 403 CG HIS A 27 1.078 -4.112 -0.357 1.00 0.00 C ATOM 404 ND1 HIS A 27 1.600 -4.947 0.605 1.00 0.00 N ATOM 405 CD2 HIS A 27 -0.078 -4.692 -0.768 1.00 0.00 C ATOM 406 CE1 HIS A 27 0.769 -5.987 0.741 1.00 0.00 C ATOM 407 NE2 HIS A 27 -0.266 -5.880 -0.069 1.00 0.00 N ATOM 0 H HIS A 27 2.758 -1.070 -2.219 1.00 0.00 H new ATOM 0 HA HIS A 27 3.769 -3.488 -1.120 1.00 0.00 H new ATOM 0 HB2 HIS A 27 2.061 -2.277 0.048 1.00 0.00 H new ATOM 0 HB3 HIS A 27 1.014 -2.242 -1.357 1.00 0.00 H new ATOM 0 HD1 HIS A 27 2.467 -4.799 1.122 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -0.746 -4.295 -1.518 1.00 0.00 H new ATOM 0 HE1 HIS A 27 0.926 -6.808 1.425 1.00 0.00 H new ATOM 415 N LYS A 28 1.709 -3.756 -3.705 1.00 0.00 N ATOM 416 CA LYS A 28 1.293 -4.649 -4.779 1.00 0.00 C ATOM 417 C LYS A 28 2.482 -5.037 -5.652 1.00 0.00 C ATOM 418 O LYS A 28 2.508 -6.120 -6.237 1.00 0.00 O ATOM 419 CB LYS A 28 0.212 -3.985 -5.633 1.00 0.00 C ATOM 420 CG LYS A 28 -0.837 -4.955 -6.150 1.00 0.00 C ATOM 421 CD LYS A 28 -2.137 -4.242 -6.485 1.00 0.00 C ATOM 422 CE LYS A 28 -3.031 -5.099 -7.368 1.00 0.00 C ATOM 423 NZ LYS A 28 -3.122 -6.500 -6.872 1.00 0.00 N ATOM 0 H LYS A 28 1.259 -2.841 -3.718 1.00 0.00 H new ATOM 0 HA LYS A 28 0.884 -5.554 -4.329 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -0.280 -3.211 -5.044 1.00 0.00 H new ATOM 0 HB3 LYS A 28 0.685 -3.488 -6.480 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -0.459 -5.462 -7.038 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -1.025 -5.723 -5.400 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -2.664 -3.993 -5.564 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -1.918 -3.302 -6.991 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -4.029 -4.662 -7.407 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -2.643 -5.099 -8.387 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -3.941 -6.970 -7.308 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -2.253 -7.014 -7.123 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -3.236 -6.496 -5.838 1.00 0.00 H new ATOM 437 N GLN A 29 3.463 -4.144 -5.739 1.00 0.00 N ATOM 438 CA GLN A 29 4.654 -4.393 -6.544 1.00 0.00 C ATOM 439 C GLN A 29 5.689 -5.214 -5.774 1.00 0.00 C ATOM 440 O GLN A 29 6.640 -5.729 -6.361 1.00 0.00 O ATOM 441 CB GLN A 29 5.272 -3.069 -6.994 1.00 0.00 C ATOM 442 CG GLN A 29 5.802 -3.098 -8.418 1.00 0.00 C ATOM 443 CD GLN A 29 5.582 -1.788 -9.150 1.00 0.00 C ATOM 444 OE1 GLN A 29 5.047 -0.832 -8.587 1.00 0.00 O ATOM 445 NE2 GLN A 29 5.996 -1.737 -10.410 1.00 0.00 N ATOM 0 H GLN A 29 3.457 -3.242 -5.262 1.00 0.00 H new ATOM 0 HA GLN A 29 4.350 -4.968 -7.419 1.00 0.00 H new ATOM 0 HB2 GLN A 29 4.524 -2.281 -6.910 1.00 0.00 H new ATOM 0 HB3 GLN A 29 6.086 -2.809 -6.317 1.00 0.00 H new ATOM 0 HG2 GLN A 29 6.868 -3.325 -8.400 1.00 0.00 H new ATOM 0 HG3 GLN A 29 5.314 -3.903 -8.967 1.00 0.00 H new ATOM 0 HE21 GLN A 29 6.434 -2.553 -10.836 1.00 0.00 H new ATOM 0 HE22 GLN A 29 5.876 -0.881 -10.952 1.00 0.00 H new ATOM 454 N PHE A 30 5.508 -5.330 -4.459 1.00 0.00 N ATOM 455 CA PHE A 30 6.439 -6.085 -3.627 1.00 0.00 C ATOM 456 C PHE A 30 5.795 -7.357 -3.082 1.00 0.00 C ATOM 457 O PHE A 30 6.293 -8.461 -3.306 1.00 0.00 O ATOM 458 CB PHE A 30 6.932 -5.217 -2.469 1.00 0.00 C ATOM 459 CG PHE A 30 8.136 -4.386 -2.812 1.00 0.00 C ATOM 460 CD1 PHE A 30 8.136 -3.573 -3.934 1.00 0.00 C ATOM 461 CD2 PHE A 30 9.267 -4.418 -2.011 1.00 0.00 C ATOM 462 CE1 PHE A 30 9.242 -2.807 -4.252 1.00 0.00 C ATOM 463 CE2 PHE A 30 10.375 -3.653 -2.324 1.00 0.00 C ATOM 464 CZ PHE A 30 10.363 -2.848 -3.445 1.00 0.00 C ATOM 0 H PHE A 30 4.729 -4.912 -3.950 1.00 0.00 H new ATOM 0 HA PHE A 30 7.285 -6.374 -4.251 1.00 0.00 H new ATOM 0 HB2 PHE A 30 6.125 -4.558 -2.150 1.00 0.00 H new ATOM 0 HB3 PHE A 30 7.173 -5.859 -1.622 1.00 0.00 H new ATOM 0 HD1 PHE A 30 7.262 -3.537 -4.567 1.00 0.00 H new ATOM 0 HD2 PHE A 30 9.283 -5.047 -1.133 1.00 0.00 H new ATOM 0 HE1 PHE A 30 9.230 -2.178 -5.130 1.00 0.00 H new ATOM 0 HE2 PHE A 30 11.250 -3.685 -1.692 1.00 0.00 H new ATOM 0 HZ PHE A 30 11.229 -2.251 -3.691 1.00 0.00 H new ATOM 474 N TYR A 31 4.692 -7.197 -2.357 1.00 0.00 N ATOM 475 CA TYR A 31 3.989 -8.334 -1.771 1.00 0.00 C ATOM 476 C TYR A 31 3.210 -9.110 -2.830 1.00 0.00 C ATOM 477 O TYR A 31 2.998 -10.315 -2.695 1.00 0.00 O ATOM 478 CB TYR A 31 3.038 -7.858 -0.672 1.00 0.00 C ATOM 479 CG TYR A 31 2.986 -8.779 0.526 1.00 0.00 C ATOM 480 CD1 TYR A 31 2.145 -9.885 0.540 1.00 0.00 C ATOM 481 CD2 TYR A 31 3.779 -8.544 1.643 1.00 0.00 C ATOM 482 CE1 TYR A 31 2.095 -10.729 1.632 1.00 0.00 C ATOM 483 CE2 TYR A 31 3.735 -9.385 2.738 1.00 0.00 C ATOM 484 CZ TYR A 31 2.891 -10.475 2.729 1.00 0.00 C ATOM 485 OH TYR A 31 2.844 -11.314 3.819 1.00 0.00 O ATOM 0 H TYR A 31 4.266 -6.291 -2.161 1.00 0.00 H new ATOM 0 HA TYR A 31 4.735 -9.001 -1.339 1.00 0.00 H new ATOM 0 HB2 TYR A 31 3.345 -6.865 -0.343 1.00 0.00 H new ATOM 0 HB3 TYR A 31 2.035 -7.760 -1.088 1.00 0.00 H new ATOM 0 HD1 TYR A 31 1.520 -10.088 -0.317 1.00 0.00 H new ATOM 0 HD2 TYR A 31 4.440 -7.690 1.655 1.00 0.00 H new ATOM 0 HE1 TYR A 31 1.435 -11.584 1.627 1.00 0.00 H new ATOM 0 HE2 TYR A 31 4.359 -9.189 3.597 1.00 0.00 H new ATOM 0 HH TYR A 31 3.467 -10.994 4.505 1.00 0.00 H new ATOM 495 N HIS A 32 2.785 -8.415 -3.880 1.00 0.00 N ATOM 496 CA HIS A 32 2.029 -9.046 -4.955 1.00 0.00 C ATOM 497 C HIS A 32 2.805 -8.998 -6.269 1.00 0.00 C ATOM 498 O HIS A 32 2.293 -8.536 -7.289 1.00 0.00 O ATOM 499 CB HIS A 32 0.672 -8.362 -5.122 1.00 0.00 C ATOM 500 CG HIS A 32 -0.182 -8.415 -3.893 1.00 0.00 C ATOM 501 ND1 HIS A 32 -1.097 -9.413 -3.633 1.00 0.00 N ATOM 502 CD2 HIS A 32 -0.253 -7.561 -2.840 1.00 0.00 C ATOM 503 CE1 HIS A 32 -1.683 -9.138 -2.459 1.00 0.00 C ATOM 504 NE2 HIS A 32 -1.206 -8.025 -1.939 1.00 0.00 N ATOM 0 H HIS A 32 2.951 -7.417 -4.009 1.00 0.00 H new ATOM 0 HA HIS A 32 1.869 -10.091 -4.689 1.00 0.00 H new ATOM 0 HB2 HIS A 32 0.832 -7.320 -5.399 1.00 0.00 H new ATOM 0 HB3 HIS A 32 0.137 -8.832 -5.947 1.00 0.00 H new ATOM 0 HD2 HIS A 32 0.337 -6.664 -2.721 1.00 0.00 H new ATOM 0 HE1 HIS A 32 -2.446 -9.749 -2.000 1.00 0.00 H new ATOM 0 HE2 HIS A 32 -1.480 -7.592 -1.057 1.00 0.00 H new