USER MOD reduce.3.24.130724 H: found=0, std=0, add=210, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 209 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 : B 19 TYR OH : rot 180:sc= 0 USER MOD Single : B 20 ASN : amide:sc= 0 X(o=0,f=-0.32) USER MOD Single : B 23 GLN : amide:sc= 0 X(o=0,f=-0.0063) USER MOD Single : B 24 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : B 25 TYR OH : rot 180:sc= 0 USER MOD Single : B 27 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : B 30 THR OG1 : rot -115:sc= 0.719 USER MOD Single : B 32 HIS : no HD1:sc= 0 X(o=0,f=-0.0055) USER MOD Single : B 34 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 121 N PRO B 11 13.145 1.551 3.605 1.00 0.00 N ATOM 122 CA PRO B 11 12.351 2.320 2.664 1.00 0.00 C ATOM 123 C PRO B 11 11.184 2.847 3.502 1.00 0.00 C ATOM 124 O PRO B 11 10.587 2.078 4.261 1.00 0.00 O ATOM 125 CB PRO B 11 11.904 1.343 1.574 1.00 0.00 C ATOM 126 CG PRO B 11 11.906 -0.014 2.280 1.00 0.00 C ATOM 127 CD PRO B 11 12.994 0.127 3.348 1.00 0.00 C ATOM 0 HA PRO B 11 12.863 3.150 2.177 1.00 0.00 H new ATOM 0 HB2 PRO B 11 10.914 1.594 1.192 1.00 0.00 H new ATOM 0 HB3 PRO B 11 12.586 1.353 0.723 1.00 0.00 H new ATOM 0 HG2 PRO B 11 10.936 -0.234 2.725 1.00 0.00 H new ATOM 0 HG3 PRO B 11 12.130 -0.825 1.587 1.00 0.00 H new ATOM 0 HD2 PRO B 11 12.714 -0.403 4.258 1.00 0.00 H new ATOM 0 HD3 PRO B 11 13.933 -0.306 3.003 1.00 0.00 H new ATOM 135 N VAL B 12 10.788 4.105 3.322 1.00 0.00 N ATOM 136 CA VAL B 12 9.708 4.671 4.106 1.00 0.00 C ATOM 137 C VAL B 12 8.679 5.345 3.220 1.00 0.00 C ATOM 138 O VAL B 12 7.573 4.834 3.116 1.00 0.00 O ATOM 139 CB VAL B 12 10.269 5.606 5.205 1.00 0.00 C ATOM 140 CG1 VAL B 12 10.025 4.985 6.586 1.00 0.00 C ATOM 141 CG2 VAL B 12 11.769 5.949 5.131 1.00 0.00 C ATOM 0 H VAL B 12 11.200 4.744 2.642 1.00 0.00 H new ATOM 0 HA VAL B 12 9.182 3.864 4.616 1.00 0.00 H new ATOM 0 HB VAL B 12 9.732 6.539 5.036 1.00 0.00 H new ATOM 0 HG11 VAL B 12 10.421 5.646 7.357 1.00 0.00 H new ATOM 0 HG12 VAL B 12 8.955 4.849 6.740 1.00 0.00 H new ATOM 0 HG13 VAL B 12 10.526 4.019 6.644 1.00 0.00 H new ATOM 0 HG21 VAL B 12 12.032 6.610 5.957 1.00 0.00 H new ATOM 0 HG22 VAL B 12 12.356 5.033 5.198 1.00 0.00 H new ATOM 0 HG23 VAL B 12 11.982 6.447 4.185 1.00 0.00 H new ATOM 151 N GLU B 13 9.070 6.337 2.430 1.00 0.00 N ATOM 152 CA GLU B 13 8.155 7.069 1.570 1.00 0.00 C ATOM 153 C GLU B 13 7.390 6.166 0.604 1.00 0.00 C ATOM 154 O GLU B 13 6.159 6.226 0.552 1.00 0.00 O ATOM 155 CB GLU B 13 8.923 8.156 0.805 1.00 0.00 C ATOM 156 CG GLU B 13 9.445 9.308 1.677 1.00 0.00 C ATOM 157 CD GLU B 13 10.511 8.906 2.697 1.00 0.00 C ATOM 158 OE1 GLU B 13 11.362 8.051 2.366 1.00 0.00 O ATOM 159 OE2 GLU B 13 10.420 9.360 3.858 1.00 0.00 O ATOM 0 H GLU B 13 10.037 6.656 2.369 1.00 0.00 H new ATOM 0 HA GLU B 13 7.405 7.530 2.213 1.00 0.00 H new ATOM 0 HB2 GLU B 13 9.768 7.694 0.294 1.00 0.00 H new ATOM 0 HB3 GLU B 13 8.271 8.568 0.035 1.00 0.00 H new ATOM 0 HG2 GLU B 13 9.857 10.080 1.027 1.00 0.00 H new ATOM 0 HG3 GLU B 13 8.604 9.754 2.208 1.00 0.00 H new ATOM 166 N ASP B 14 8.092 5.315 -0.139 1.00 0.00 N ATOM 167 CA ASP B 14 7.435 4.428 -1.092 1.00 0.00 C ATOM 168 C ASP B 14 6.696 3.309 -0.364 1.00 0.00 C ATOM 169 O ASP B 14 5.609 2.921 -0.784 1.00 0.00 O ATOM 170 CB ASP B 14 8.452 3.834 -2.071 1.00 0.00 C ATOM 171 CG ASP B 14 7.753 2.953 -3.100 1.00 0.00 C ATOM 172 OD1 ASP B 14 6.938 3.482 -3.886 1.00 0.00 O ATOM 173 OD2 ASP B 14 8.102 1.759 -3.224 1.00 0.00 O ATOM 0 H ASP B 14 9.107 5.221 -0.100 1.00 0.00 H new ATOM 0 HA ASP B 14 6.712 5.017 -1.656 1.00 0.00 H new ATOM 0 HB2 ASP B 14 8.990 4.636 -2.576 1.00 0.00 H new ATOM 0 HB3 ASP B 14 9.192 3.248 -1.525 1.00 0.00 H new ATOM 178 N LEU B 15 7.247 2.826 0.754 1.00 0.00 N ATOM 179 CA LEU B 15 6.669 1.753 1.542 1.00 0.00 C ATOM 180 C LEU B 15 5.316 2.145 2.129 1.00 0.00 C ATOM 181 O LEU B 15 4.386 1.335 2.081 1.00 0.00 O ATOM 182 CB LEU B 15 7.658 1.323 2.638 1.00 0.00 C ATOM 183 CG LEU B 15 7.199 0.048 3.365 1.00 0.00 C ATOM 184 CD1 LEU B 15 7.144 -1.146 2.403 1.00 0.00 C ATOM 185 CD2 LEU B 15 8.138 -0.264 4.532 1.00 0.00 C ATOM 0 H LEU B 15 8.123 3.182 1.137 1.00 0.00 H new ATOM 0 HA LEU B 15 6.485 0.903 0.884 1.00 0.00 H new ATOM 0 HB2 LEU B 15 8.639 1.153 2.194 1.00 0.00 H new ATOM 0 HB3 LEU B 15 7.771 2.131 3.361 1.00 0.00 H new ATOM 0 HG LEU B 15 6.195 0.223 3.751 1.00 0.00 H new ATOM 0 HD11 LEU B 15 6.817 -2.034 2.944 1.00 0.00 H new ATOM 0 HD12 LEU B 15 6.442 -0.932 1.597 1.00 0.00 H new ATOM 0 HD13 LEU B 15 8.135 -1.321 1.984 1.00 0.00 H new ATOM 0 HD21 LEU B 15 7.801 -1.169 5.038 1.00 0.00 H new ATOM 0 HD22 LEU B 15 9.150 -0.414 4.155 1.00 0.00 H new ATOM 0 HD23 LEU B 15 8.133 0.568 5.236 1.00 0.00 H new ATOM 197 N ILE B 16 5.214 3.330 2.744 1.00 0.00 N ATOM 198 CA ILE B 16 3.953 3.787 3.318 1.00 0.00 C ATOM 199 C ILE B 16 3.001 4.115 2.177 1.00 0.00 C ATOM 200 O ILE B 16 1.823 3.781 2.270 1.00 0.00 O ATOM 201 CB ILE B 16 4.118 4.985 4.286 1.00 0.00 C ATOM 202 CG1 ILE B 16 4.509 6.293 3.560 1.00 0.00 C ATOM 203 CG2 ILE B 16 5.069 4.601 5.432 1.00 0.00 C ATOM 204 CD1 ILE B 16 4.812 7.483 4.462 1.00 0.00 C ATOM 0 H ILE B 16 5.989 3.984 2.854 1.00 0.00 H new ATOM 0 HA ILE B 16 3.543 2.986 3.933 1.00 0.00 H new ATOM 0 HB ILE B 16 3.148 5.210 4.729 1.00 0.00 H new ATOM 0 HG12 ILE B 16 5.385 6.096 2.942 1.00 0.00 H new ATOM 0 HG13 ILE B 16 3.699 6.569 2.885 1.00 0.00 H new ATOM 0 HG21 ILE B 16 5.182 5.447 6.110 1.00 0.00 H new ATOM 0 HG22 ILE B 16 4.658 3.751 5.977 1.00 0.00 H new ATOM 0 HG23 ILE B 16 6.043 4.332 5.022 1.00 0.00 H new ATOM 0 HD11 ILE B 16 5.074 8.346 3.850 1.00 0.00 H new ATOM 0 HD12 ILE B 16 3.933 7.718 5.062 1.00 0.00 H new ATOM 0 HD13 ILE B 16 5.646 7.238 5.120 1.00 0.00 H new ATOM 216 N ARG B 17 3.490 4.698 1.068 1.00 0.00 N ATOM 217 CA ARG B 17 2.607 5.020 -0.045 1.00 0.00 C ATOM 218 C ARG B 17 2.042 3.750 -0.665 1.00 0.00 C ATOM 219 O ARG B 17 0.875 3.753 -1.056 1.00 0.00 O ATOM 220 CB ARG B 17 3.300 5.954 -1.051 1.00 0.00 C ATOM 221 CG ARG B 17 2.324 6.423 -2.144 1.00 0.00 C ATOM 222 CD ARG B 17 2.921 7.511 -3.049 1.00 0.00 C ATOM 223 NE ARG B 17 4.115 7.063 -3.791 1.00 0.00 N ATOM 224 CZ ARG B 17 4.158 6.116 -4.738 1.00 0.00 C ATOM 225 NH1 ARG B 17 3.047 5.541 -5.184 1.00 0.00 N ATOM 226 NH2 ARG B 17 5.320 5.771 -5.269 1.00 0.00 N ATOM 0 H ARG B 17 4.469 4.947 0.928 1.00 0.00 H new ATOM 0 HA ARG B 17 1.749 5.580 0.327 1.00 0.00 H new ATOM 0 HB2 ARG B 17 3.705 6.820 -0.527 1.00 0.00 H new ATOM 0 HB3 ARG B 17 4.142 5.436 -1.510 1.00 0.00 H new ATOM 0 HG2 ARG B 17 2.032 5.569 -2.755 1.00 0.00 H new ATOM 0 HG3 ARG B 17 1.417 6.804 -1.675 1.00 0.00 H new ATOM 0 HD2 ARG B 17 2.162 7.839 -3.759 1.00 0.00 H new ATOM 0 HD3 ARG B 17 3.184 8.376 -2.440 1.00 0.00 H new ATOM 0 HE ARG B 17 4.997 7.520 -3.560 1.00 0.00 H new ATOM 0 HH11 ARG B 17 2.142 5.819 -4.805 1.00 0.00 H new ATOM 0 HH12 ARG B 17 3.099 4.822 -5.905 1.00 0.00 H new ATOM 0 HH21 ARG B 17 6.178 6.225 -4.957 1.00 0.00 H new ATOM 0 HH22 ARG B 17 5.357 5.051 -5.990 1.00 0.00 H new ATOM 240 N PHE B 18 2.755 2.634 -0.523 1.00 0.00 N ATOM 241 CA PHE B 18 2.375 1.316 -1.022 1.00 0.00 C ATOM 242 C PHE B 18 1.405 0.585 -0.082 1.00 0.00 C ATOM 243 O PHE B 18 1.222 -0.633 -0.162 1.00 0.00 O ATOM 244 CB PHE B 18 3.607 0.471 -1.387 1.00 0.00 C ATOM 245 CG PHE B 18 3.307 -0.746 -2.245 1.00 0.00 C ATOM 246 CD1 PHE B 18 2.846 -0.565 -3.561 1.00 0.00 C ATOM 247 CD2 PHE B 18 3.494 -2.054 -1.756 1.00 0.00 C ATOM 248 CE1 PHE B 18 2.578 -1.674 -4.383 1.00 0.00 C ATOM 249 CE2 PHE B 18 3.222 -3.164 -2.576 1.00 0.00 C ATOM 250 CZ PHE B 18 2.777 -2.977 -3.895 1.00 0.00 C ATOM 0 H PHE B 18 3.651 2.625 -0.036 1.00 0.00 H new ATOM 0 HA PHE B 18 1.820 1.474 -1.947 1.00 0.00 H new ATOM 0 HB2 PHE B 18 4.322 1.103 -1.914 1.00 0.00 H new ATOM 0 HB3 PHE B 18 4.090 0.141 -0.467 1.00 0.00 H new ATOM 0 HD1 PHE B 18 2.697 0.434 -3.944 1.00 0.00 H new ATOM 0 HD2 PHE B 18 3.848 -2.205 -0.747 1.00 0.00 H new ATOM 0 HE1 PHE B 18 2.219 -1.524 -5.390 1.00 0.00 H new ATOM 0 HE2 PHE B 18 3.356 -4.164 -2.190 1.00 0.00 H new ATOM 0 HZ PHE B 18 2.589 -3.830 -4.531 1.00 0.00 H new ATOM 260 N TYR B 19 0.863 1.295 0.902 1.00 0.00 N ATOM 261 CA TYR B 19 -0.110 0.779 1.836 1.00 0.00 C ATOM 262 C TYR B 19 -1.234 1.803 1.928 1.00 0.00 C ATOM 263 O TYR B 19 -2.404 1.458 1.772 1.00 0.00 O ATOM 264 CB TYR B 19 0.508 0.475 3.199 1.00 0.00 C ATOM 265 CG TYR B 19 -0.441 -0.438 3.950 1.00 0.00 C ATOM 266 CD1 TYR B 19 -1.463 0.134 4.727 1.00 0.00 C ATOM 267 CD2 TYR B 19 -0.471 -1.817 3.664 1.00 0.00 C ATOM 268 CE1 TYR B 19 -2.539 -0.651 5.169 1.00 0.00 C ATOM 269 CE2 TYR B 19 -1.540 -2.611 4.119 1.00 0.00 C ATOM 270 CZ TYR B 19 -2.594 -2.026 4.856 1.00 0.00 C ATOM 271 OH TYR B 19 -3.704 -2.752 5.163 1.00 0.00 O ATOM 0 H TYR B 19 1.101 2.273 1.070 1.00 0.00 H new ATOM 0 HA TYR B 19 -0.501 -0.175 1.484 1.00 0.00 H new ATOM 0 HB2 TYR B 19 1.481 -0.002 3.079 1.00 0.00 H new ATOM 0 HB3 TYR B 19 0.672 1.397 3.757 1.00 0.00 H new ATOM 0 HD1 TYR B 19 -1.420 1.182 4.985 1.00 0.00 H new ATOM 0 HD2 TYR B 19 0.329 -2.266 3.094 1.00 0.00 H new ATOM 0 HE1 TYR B 19 -3.329 -0.201 5.752 1.00 0.00 H new ATOM 0 HE2 TYR B 19 -1.555 -3.669 3.904 1.00 0.00 H new ATOM 0 HH TYR B 19 -3.576 -3.681 4.878 1.00 0.00 H new ATOM 281 N ASN B 20 -0.871 3.076 2.080 1.00 0.00 N ATOM 282 CA ASN B 20 -1.772 4.199 2.193 1.00 0.00 C ATOM 283 C ASN B 20 -2.662 4.339 0.957 1.00 0.00 C ATOM 284 O ASN B 20 -3.845 4.643 1.138 1.00 0.00 O ATOM 285 CB ASN B 20 -0.987 5.512 2.380 1.00 0.00 C ATOM 286 CG ASN B 20 -0.242 5.683 3.706 1.00 0.00 C ATOM 287 OD1 ASN B 20 -0.446 4.958 4.679 1.00 0.00 O ATOM 288 ND2 ASN B 20 0.625 6.680 3.774 1.00 0.00 N ATOM 0 H ASN B 20 0.109 3.355 2.129 1.00 0.00 H new ATOM 0 HA ASN B 20 -2.400 4.010 3.064 1.00 0.00 H new ATOM 0 HB2 ASN B 20 -0.263 5.594 1.569 1.00 0.00 H new ATOM 0 HB3 ASN B 20 -1.683 6.344 2.271 1.00 0.00 H new ATOM 0 HD21 ASN B 20 1.134 6.855 4.641 1.00 0.00 H new ATOM 0 HD22 ASN B 20 0.785 7.273 2.960 1.00 0.00 H new ATOM 295 N ASP B 21 -2.138 4.180 -0.273 1.00 0.00 N ATOM 296 CA ASP B 21 -2.990 4.349 -1.464 1.00 0.00 C ATOM 297 C ASP B 21 -3.921 3.149 -1.657 1.00 0.00 C ATOM 298 O ASP B 21 -5.139 3.298 -1.774 1.00 0.00 O ATOM 299 CB ASP B 21 -2.141 4.630 -2.711 1.00 0.00 C ATOM 300 CG ASP B 21 -3.021 4.935 -3.921 1.00 0.00 C ATOM 301 OD1 ASP B 21 -3.489 3.991 -4.594 1.00 0.00 O ATOM 302 OD2 ASP B 21 -3.058 6.111 -4.352 1.00 0.00 O ATOM 0 H ASP B 21 -1.165 3.943 -0.465 1.00 0.00 H new ATOM 0 HA ASP B 21 -3.627 5.219 -1.305 1.00 0.00 H new ATOM 0 HB2 ASP B 21 -1.477 5.473 -2.520 1.00 0.00 H new ATOM 0 HB3 ASP B 21 -1.509 3.768 -2.926 1.00 0.00 H new ATOM 307 N LEU B 22 -3.390 1.940 -1.494 1.00 0.00 N ATOM 308 CA LEU B 22 -4.099 0.674 -1.620 1.00 0.00 C ATOM 309 C LEU B 22 -5.084 0.431 -0.475 1.00 0.00 C ATOM 310 O LEU B 22 -5.799 -0.573 -0.508 1.00 0.00 O ATOM 311 CB LEU B 22 -3.083 -0.477 -1.713 1.00 0.00 C ATOM 312 CG LEU B 22 -2.421 -0.585 -3.097 1.00 0.00 C ATOM 313 CD1 LEU B 22 -1.189 -1.491 -3.002 1.00 0.00 C ATOM 314 CD2 LEU B 22 -3.396 -1.130 -4.149 1.00 0.00 C ATOM 0 H LEU B 22 -2.406 1.813 -1.259 1.00 0.00 H new ATOM 0 HA LEU B 22 -4.693 0.719 -2.533 1.00 0.00 H new ATOM 0 HB2 LEU B 22 -2.311 -0.334 -0.957 1.00 0.00 H new ATOM 0 HB3 LEU B 22 -3.585 -1.417 -1.482 1.00 0.00 H new ATOM 0 HG LEU B 22 -2.122 0.415 -3.412 1.00 0.00 H new ATOM 0 HD11 LEU B 22 -0.718 -1.569 -3.982 1.00 0.00 H new ATOM 0 HD12 LEU B 22 -0.480 -1.067 -2.291 1.00 0.00 H new ATOM 0 HD13 LEU B 22 -1.492 -2.482 -2.665 1.00 0.00 H new ATOM 0 HD21 LEU B 22 -2.893 -1.192 -5.114 1.00 0.00 H new ATOM 0 HD22 LEU B 22 -3.735 -2.122 -3.852 1.00 0.00 H new ATOM 0 HD23 LEU B 22 -4.254 -0.463 -4.230 1.00 0.00 H new ATOM 326 N GLN B 23 -5.190 1.345 0.490 1.00 0.00 N ATOM 327 CA GLN B 23 -6.092 1.230 1.622 1.00 0.00 C ATOM 328 C GLN B 23 -7.349 2.078 1.419 1.00 0.00 C ATOM 329 O GLN B 23 -8.367 1.780 2.048 1.00 0.00 O ATOM 330 CB GLN B 23 -5.313 1.596 2.903 1.00 0.00 C ATOM 331 CG GLN B 23 -6.138 1.867 4.174 1.00 0.00 C ATOM 332 CD GLN B 23 -5.251 2.440 5.276 1.00 0.00 C ATOM 333 OE1 GLN B 23 -4.756 3.560 5.135 1.00 0.00 O ATOM 334 NE2 GLN B 23 -5.026 1.715 6.358 1.00 0.00 N ATOM 0 H GLN B 23 -4.637 2.202 0.501 1.00 0.00 H new ATOM 0 HA GLN B 23 -6.450 0.205 1.719 1.00 0.00 H new ATOM 0 HB2 GLN B 23 -4.617 0.785 3.118 1.00 0.00 H new ATOM 0 HB3 GLN B 23 -4.715 2.483 2.693 1.00 0.00 H new ATOM 0 HG2 GLN B 23 -6.945 2.565 3.949 1.00 0.00 H new ATOM 0 HG3 GLN B 23 -6.603 0.943 4.517 1.00 0.00 H new ATOM 0 HE21 GLN B 23 -5.448 0.791 6.450 1.00 0.00 H new ATOM 0 HE22 GLN B 23 -4.430 2.080 7.101 1.00 0.00 H new ATOM 343 N GLN B 24 -7.354 3.075 0.523 1.00 0.00 N ATOM 344 CA GLN B 24 -8.556 3.890 0.354 1.00 0.00 C ATOM 345 C GLN B 24 -9.738 3.043 -0.124 1.00 0.00 C ATOM 346 O GLN B 24 -10.794 3.063 0.502 1.00 0.00 O ATOM 347 CB GLN B 24 -8.293 5.126 -0.520 1.00 0.00 C ATOM 348 CG GLN B 24 -8.162 4.872 -2.024 1.00 0.00 C ATOM 349 CD GLN B 24 -7.761 6.143 -2.759 1.00 0.00 C ATOM 350 OE1 GLN B 24 -6.676 6.682 -2.571 1.00 0.00 O ATOM 351 NE2 GLN B 24 -8.620 6.656 -3.619 1.00 0.00 N ATOM 0 H GLN B 24 -6.567 3.328 -0.075 1.00 0.00 H new ATOM 0 HA GLN B 24 -8.838 4.281 1.331 1.00 0.00 H new ATOM 0 HB2 GLN B 24 -9.104 5.837 -0.362 1.00 0.00 H new ATOM 0 HB3 GLN B 24 -7.377 5.604 -0.172 1.00 0.00 H new ATOM 0 HG2 GLN B 24 -7.419 4.095 -2.202 1.00 0.00 H new ATOM 0 HG3 GLN B 24 -9.109 4.503 -2.418 1.00 0.00 H new ATOM 0 HE21 GLN B 24 -9.521 6.203 -3.771 1.00 0.00 H new ATOM 0 HE22 GLN B 24 -8.383 7.505 -4.132 1.00 0.00 H new ATOM 360 N TYR B 25 -9.545 2.202 -1.141 1.00 0.00 N ATOM 361 CA TYR B 25 -10.617 1.353 -1.669 1.00 0.00 C ATOM 362 C TYR B 25 -10.868 0.146 -0.758 1.00 0.00 C ATOM 363 O TYR B 25 -11.552 -0.793 -1.150 1.00 0.00 O ATOM 364 CB TYR B 25 -10.382 1.038 -3.156 1.00 0.00 C ATOM 365 CG TYR B 25 -11.554 0.377 -3.867 1.00 0.00 C ATOM 366 CD1 TYR B 25 -12.835 0.964 -3.839 1.00 0.00 C ATOM 367 CD2 TYR B 25 -11.367 -0.842 -4.545 1.00 0.00 C ATOM 368 CE1 TYR B 25 -13.933 0.307 -4.426 1.00 0.00 C ATOM 369 CE2 TYR B 25 -12.456 -1.496 -5.148 1.00 0.00 C ATOM 370 CZ TYR B 25 -13.751 -0.939 -5.066 1.00 0.00 C ATOM 371 OH TYR B 25 -14.814 -1.646 -5.542 1.00 0.00 O ATOM 0 H TYR B 25 -8.651 2.089 -1.619 1.00 0.00 H new ATOM 0 HA TYR B 25 -11.562 1.895 -1.653 1.00 0.00 H new ATOM 0 HB2 TYR B 25 -10.139 1.966 -3.674 1.00 0.00 H new ATOM 0 HB3 TYR B 25 -9.511 0.388 -3.241 1.00 0.00 H new ATOM 0 HD1 TYR B 25 -12.975 1.924 -3.364 1.00 0.00 H new ATOM 0 HD2 TYR B 25 -10.381 -1.278 -4.603 1.00 0.00 H new ATOM 0 HE1 TYR B 25 -14.915 0.756 -4.387 1.00 0.00 H new ATOM 0 HE2 TYR B 25 -12.302 -2.426 -5.675 1.00 0.00 H new ATOM 0 HH TYR B 25 -14.497 -2.478 -5.952 1.00 0.00 H new ATOM 381 N LEU B 26 -10.189 0.040 0.384 1.00 0.00 N ATOM 382 CA LEU B 26 -10.366 -1.007 1.369 1.00 0.00 C ATOM 383 C LEU B 26 -11.099 -0.411 2.583 1.00 0.00 C ATOM 384 O LEU B 26 -11.606 -1.147 3.414 1.00 0.00 O ATOM 385 CB LEU B 26 -8.977 -1.601 1.653 1.00 0.00 C ATOM 386 CG LEU B 26 -8.782 -2.287 3.008 1.00 0.00 C ATOM 387 CD1 LEU B 26 -9.558 -3.603 3.127 1.00 0.00 C ATOM 388 CD2 LEU B 26 -7.293 -2.569 3.254 1.00 0.00 C ATOM 0 H LEU B 26 -9.472 0.714 0.652 1.00 0.00 H new ATOM 0 HA LEU B 26 -10.993 -1.833 1.034 1.00 0.00 H new ATOM 0 HB2 LEU B 26 -8.751 -2.325 0.870 1.00 0.00 H new ATOM 0 HB3 LEU B 26 -8.242 -0.801 1.569 1.00 0.00 H new ATOM 0 HG LEU B 26 -9.171 -1.598 3.758 1.00 0.00 H new ATOM 0 HD11 LEU B 26 -9.381 -4.043 4.109 1.00 0.00 H new ATOM 0 HD12 LEU B 26 -10.624 -3.410 3.003 1.00 0.00 H new ATOM 0 HD13 LEU B 26 -9.223 -4.294 2.354 1.00 0.00 H new ATOM 0 HD21 LEU B 26 -7.170 -3.057 4.221 1.00 0.00 H new ATOM 0 HD22 LEU B 26 -6.911 -3.220 2.468 1.00 0.00 H new ATOM 0 HD23 LEU B 26 -6.739 -1.630 3.248 1.00 0.00 H new ATOM 400 N ASN B 27 -11.229 0.917 2.658 1.00 0.00 N ATOM 401 CA ASN B 27 -11.892 1.677 3.717 1.00 0.00 C ATOM 402 C ASN B 27 -13.210 2.249 3.201 1.00 0.00 C ATOM 403 O ASN B 27 -14.218 2.302 3.907 1.00 0.00 O ATOM 404 CB ASN B 27 -10.929 2.793 4.140 1.00 0.00 C ATOM 405 CG ASN B 27 -11.560 3.820 5.069 1.00 0.00 C ATOM 406 OD1 ASN B 27 -11.980 3.515 6.181 1.00 0.00 O ATOM 407 ND2 ASN B 27 -11.593 5.073 4.644 1.00 0.00 N ATOM 0 H ASN B 27 -10.849 1.527 1.934 1.00 0.00 H new ATOM 0 HA ASN B 27 -12.129 1.044 4.572 1.00 0.00 H new ATOM 0 HB2 ASN B 27 -10.066 2.349 4.635 1.00 0.00 H new ATOM 0 HB3 ASN B 27 -10.559 3.300 3.249 1.00 0.00 H new ATOM 0 HD21 ASN B 27 -11.972 5.805 5.244 1.00 0.00 H new ATOM 0 HD22 ASN B 27 -11.239 5.306 3.716 1.00 0.00 H new ATOM 414 N VAL B 28 -13.217 2.680 1.942 1.00 0.00 N ATOM 415 CA VAL B 28 -14.393 3.238 1.289 1.00 0.00 C ATOM 416 C VAL B 28 -15.339 2.098 0.878 1.00 0.00 C ATOM 417 O VAL B 28 -16.541 2.200 1.123 1.00 0.00 O ATOM 418 CB VAL B 28 -13.959 4.132 0.105 1.00 0.00 C ATOM 419 CG1 VAL B 28 -15.160 4.665 -0.680 1.00 0.00 C ATOM 420 CG2 VAL B 28 -13.157 5.348 0.602 1.00 0.00 C ATOM 0 H VAL B 28 -12.394 2.650 1.341 1.00 0.00 H new ATOM 0 HA VAL B 28 -14.948 3.879 1.975 1.00 0.00 H new ATOM 0 HB VAL B 28 -13.348 3.503 -0.542 1.00 0.00 H new ATOM 0 HG11 VAL B 28 -14.809 5.288 -1.503 1.00 0.00 H new ATOM 0 HG12 VAL B 28 -15.735 3.829 -1.078 1.00 0.00 H new ATOM 0 HG13 VAL B 28 -15.792 5.258 -0.019 1.00 0.00 H new ATOM 0 HG21 VAL B 28 -12.863 5.962 -0.249 1.00 0.00 H new ATOM 0 HG22 VAL B 28 -13.774 5.938 1.280 1.00 0.00 H new ATOM 0 HG23 VAL B 28 -12.266 5.006 1.128 1.00 0.00 H new ATOM 430 N VAL B 29 -14.808 0.969 0.391 1.00 0.00 N ATOM 431 CA VAL B 29 -15.627 -0.157 -0.054 1.00 0.00 C ATOM 432 C VAL B 29 -16.356 -0.848 1.075 1.00 0.00 C ATOM 433 O VAL B 29 -17.555 -1.110 1.013 1.00 0.00 O ATOM 434 CB VAL B 29 -14.721 -1.100 -0.860 1.00 0.00 C ATOM 435 CG1 VAL B 29 -14.062 -2.278 -0.123 1.00 0.00 C ATOM 436 CG2 VAL B 29 -15.485 -1.636 -2.075 1.00 0.00 C ATOM 0 H VAL B 29 -13.804 0.814 0.296 1.00 0.00 H new ATOM 0 HA VAL B 29 -16.434 0.206 -0.691 1.00 0.00 H new ATOM 0 HB VAL B 29 -13.880 -0.460 -1.129 1.00 0.00 H new ATOM 0 HG11 VAL B 29 -13.454 -2.851 -0.823 1.00 0.00 H new ATOM 0 HG12 VAL B 29 -13.430 -1.897 0.679 1.00 0.00 H new ATOM 0 HG13 VAL B 29 -14.834 -2.922 0.298 1.00 0.00 H new ATOM 0 HG21 VAL B 29 -14.840 -2.305 -2.645 1.00 0.00 H new ATOM 0 HG22 VAL B 29 -16.366 -2.182 -1.739 1.00 0.00 H new ATOM 0 HG23 VAL B 29 -15.793 -0.803 -2.707 1.00 0.00 H new ATOM 446 N THR B 30 -15.631 -1.075 2.153 1.00 0.00 N ATOM 447 CA THR B 30 -16.138 -1.730 3.332 1.00 0.00 C ATOM 448 C THR B 30 -17.340 -0.994 3.919 1.00 0.00 C ATOM 449 O THR B 30 -18.342 -1.623 4.270 1.00 0.00 O ATOM 450 CB THR B 30 -14.992 -1.877 4.325 1.00 0.00 C ATOM 451 OG1 THR B 30 -14.288 -0.657 4.452 1.00 0.00 O ATOM 452 CG2 THR B 30 -14.000 -2.977 3.929 1.00 0.00 C ATOM 0 H THR B 30 -14.652 -0.801 2.230 1.00 0.00 H new ATOM 0 HA THR B 30 -16.512 -2.721 3.075 1.00 0.00 H new ATOM 0 HB THR B 30 -15.447 -2.157 5.275 1.00 0.00 H new ATOM 0 HG1 THR B 30 -13.374 -0.770 4.116 1.00 0.00 H new ATOM 0 HG21 THR B 30 -13.206 -3.036 4.673 1.00 0.00 H new ATOM 0 HG22 THR B 30 -14.520 -3.934 3.877 1.00 0.00 H new ATOM 0 HG23 THR B 30 -13.569 -2.745 2.955 1.00 0.00 H new ATOM 460 N ARG B 31 -17.325 0.344 3.847 1.00 0.00 N ATOM 461 CA ARG B 31 -18.408 1.190 4.348 1.00 0.00 C ATOM 462 C ARG B 31 -19.701 1.047 3.537 1.00 0.00 C ATOM 463 O ARG B 31 -20.722 1.630 3.913 1.00 0.00 O ATOM 464 CB ARG B 31 -17.916 2.643 4.444 1.00 0.00 C ATOM 465 CG ARG B 31 -18.554 3.467 5.576 1.00 0.00 C ATOM 466 CD ARG B 31 -18.135 2.959 6.965 1.00 0.00 C ATOM 467 NE ARG B 31 -18.566 3.879 8.034 1.00 0.00 N ATOM 468 CZ ARG B 31 -17.807 4.787 8.661 1.00 0.00 C ATOM 469 NH1 ARG B 31 -16.514 4.910 8.406 1.00 0.00 N ATOM 470 NH2 ARG B 31 -18.330 5.623 9.549 1.00 0.00 N ATOM 0 H ARG B 31 -16.554 0.870 3.436 1.00 0.00 H new ATOM 0 HA ARG B 31 -18.676 0.852 5.349 1.00 0.00 H new ATOM 0 HB2 ARG B 31 -16.835 2.637 4.583 1.00 0.00 H new ATOM 0 HB3 ARG B 31 -18.113 3.142 3.495 1.00 0.00 H new ATOM 0 HG2 ARG B 31 -18.265 4.513 5.470 1.00 0.00 H new ATOM 0 HG3 ARG B 31 -19.640 3.425 5.487 1.00 0.00 H new ATOM 0 HD2 ARG B 31 -18.566 1.973 7.137 1.00 0.00 H new ATOM 0 HD3 ARG B 31 -17.052 2.843 6.999 1.00 0.00 H new ATOM 0 HE ARG B 31 -19.542 3.818 8.326 1.00 0.00 H new ATOM 0 HH11 ARG B 31 -16.070 4.304 7.716 1.00 0.00 H new ATOM 0 HH12 ARG B 31 -15.961 5.611 8.899 1.00 0.00 H new ATOM 0 HH21 ARG B 31 -19.326 5.581 9.764 1.00 0.00 H new ATOM 0 HH22 ARG B 31 -17.736 6.308 10.016 1.00 0.00 H new ATOM 484 N HIS B 32 -19.702 0.237 2.479 1.00 0.00 N ATOM 485 CA HIS B 32 -20.799 -0.079 1.590 1.00 0.00 C ATOM 486 C HIS B 32 -21.115 -1.584 1.679 1.00 0.00 C ATOM 487 O HIS B 32 -21.650 -2.181 0.739 1.00 0.00 O ATOM 488 CB HIS B 32 -20.458 0.434 0.188 1.00 0.00 C ATOM 489 CG HIS B 32 -20.792 1.895 0.050 1.00 0.00 C ATOM 490 ND1 HIS B 32 -22.061 2.413 -0.094 1.00 0.00 N ATOM 491 CD2 HIS B 32 -19.925 2.940 0.211 1.00 0.00 C ATOM 492 CE1 HIS B 32 -21.966 3.748 0.016 1.00 0.00 C ATOM 493 NE2 HIS B 32 -20.683 4.117 0.180 1.00 0.00 N ATOM 0 H HIS B 32 -18.852 -0.256 2.205 1.00 0.00 H new ATOM 0 HA HIS B 32 -21.721 0.425 1.879 1.00 0.00 H new ATOM 0 HB2 HIS B 32 -19.398 0.280 -0.011 1.00 0.00 H new ATOM 0 HB3 HIS B 32 -21.009 -0.140 -0.557 1.00 0.00 H new ATOM 0 HD2 HIS B 32 -18.855 2.871 0.338 1.00 0.00 H new ATOM 0 HE1 HIS B 32 -22.803 4.430 -0.022 1.00 0.00 H new ATOM 0 HE2 HIS B 32 -20.330 5.070 0.265 1.00 0.00 H new ATOM 501 N ARG B 33 -20.922 -2.168 2.870 1.00 0.00 N ATOM 502 CA ARG B 33 -21.166 -3.569 3.214 1.00 0.00 C ATOM 503 C ARG B 33 -20.296 -4.493 2.373 1.00 0.00 C ATOM 504 O ARG B 33 -20.798 -5.274 1.560 1.00 0.00 O ATOM 505 CB ARG B 33 -22.673 -3.911 3.178 1.00 0.00 C ATOM 506 CG ARG B 33 -23.516 -2.930 4.005 1.00 0.00 C ATOM 507 CD ARG B 33 -25.010 -3.251 3.950 1.00 0.00 C ATOM 508 NE ARG B 33 -25.789 -2.333 4.796 1.00 0.00 N ATOM 509 CZ ARG B 33 -26.050 -1.043 4.554 1.00 0.00 C ATOM 510 NH1 ARG B 33 -25.640 -0.452 3.440 1.00 0.00 N ATOM 511 NH2 ARG B 33 -26.716 -0.321 5.444 1.00 0.00 N ATOM 0 H ARG B 33 -20.569 -1.638 3.667 1.00 0.00 H new ATOM 0 HA ARG B 33 -20.864 -3.734 4.248 1.00 0.00 H new ATOM 0 HB2 ARG B 33 -23.020 -3.902 2.145 1.00 0.00 H new ATOM 0 HB3 ARG B 33 -22.822 -4.922 3.556 1.00 0.00 H new ATOM 0 HG2 ARG B 33 -23.181 -2.953 5.042 1.00 0.00 H new ATOM 0 HG3 ARG B 33 -23.352 -1.917 3.639 1.00 0.00 H new ATOM 0 HD2 ARG B 33 -25.360 -3.184 2.920 1.00 0.00 H new ATOM 0 HD3 ARG B 33 -25.175 -4.278 4.277 1.00 0.00 H new ATOM 0 HE ARG B 33 -26.171 -2.721 5.659 1.00 0.00 H new ATOM 0 HH11 ARG B 33 -25.114 -0.982 2.745 1.00 0.00 H new ATOM 0 HH12 ARG B 33 -25.851 0.533 3.278 1.00 0.00 H new ATOM 0 HH21 ARG B 33 -27.030 -0.749 6.315 1.00 0.00 H new ATOM 0 HH22 ARG B 33 -26.914 0.662 5.258 1.00 0.00 H new ATOM 525 N TYR B 34 -18.981 -4.315 2.456 1.00 0.00 N ATOM 526 CA TYR B 34 -18.025 -5.120 1.716 1.00 0.00 C ATOM 527 C TYR B 34 -16.782 -5.294 2.581 1.00 0.00 C ATOM 528 O TYR B 34 -16.774 -4.936 3.754 1.00 0.00 O ATOM 529 CB TYR B 34 -17.743 -4.471 0.348 1.00 0.00 C ATOM 530 CG TYR B 34 -17.528 -5.481 -0.763 1.00 0.00 C ATOM 531 CD1 TYR B 34 -18.643 -6.156 -1.294 1.00 0.00 C ATOM 532 CD2 TYR B 34 -16.243 -5.742 -1.281 1.00 0.00 C ATOM 533 CE1 TYR B 34 -18.489 -7.086 -2.336 1.00 0.00 C ATOM 534 CE2 TYR B 34 -16.084 -6.680 -2.320 1.00 0.00 C ATOM 535 CZ TYR B 34 -17.206 -7.350 -2.861 1.00 0.00 C ATOM 536 OH TYR B 34 -17.039 -8.221 -3.892 1.00 0.00 O ATOM 0 H TYR B 34 -18.549 -3.602 3.044 1.00 0.00 H new ATOM 0 HA TYR B 34 -18.417 -6.113 1.498 1.00 0.00 H new ATOM 0 HB2 TYR B 34 -18.578 -3.822 0.083 1.00 0.00 H new ATOM 0 HB3 TYR B 34 -16.860 -3.837 0.429 1.00 0.00 H new ATOM 0 HD1 TYR B 34 -19.627 -5.957 -0.896 1.00 0.00 H new ATOM 0 HD2 TYR B 34 -15.383 -5.224 -0.882 1.00 0.00 H new ATOM 0 HE1 TYR B 34 -19.352 -7.598 -2.735 1.00 0.00 H new ATOM 0 HE2 TYR B 34 -15.097 -6.889 -2.707 1.00 0.00 H new ATOM 0 HH TYR B 34 -16.088 -8.277 -4.122 1.00 0.00 H new