USER MOD reduce.3.24.130724 H: found=0, std=0, add=307, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 308 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 20 MET CE :methyl -108:sc= -3.4! (180deg=-4.84!) USER MOD Set 1.2: A 48 GLN : amide:sc= -5.91! C(o=-9.3!,f=-13!) USER MOD Single : A 13 SER OG : rot 180:sc= -3.28! USER MOD Single : A 15 SER OG : rot -84:sc= 0.663 USER MOD Single : A 16 GLN : amide:sc= -1.96! C(o=-2!,f=-1.6!) USER MOD Single : A 17 MET CE :methyl -125:sc= -14.3! (180deg=-20.3!) USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 30 THR OG1 : rot 180:sc= 0 USER MOD Single : A 34 GLN : amide:sc= -0.0257 K(o=-0.026,f=-2.7!) USER MOD Single : A 35 THR OG1 : rot -155:sc= -6.17! USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 ASN : amide:sc= -0.326 X(o=-0.33,f=-0.6) USER MOD Single : A 38 TYR OH : rot 150:sc= -0.24 USER MOD Single : A 46 THR OG1 : rot 180:sc= 0 USER MOD Single : A 49 TYR OH : rot -131:sc= -0.57! USER MOD ----------------------------------------------------------------- ATOM 124 N LEU A 10 7.156 4.210 2.289 1.00 0.00 N ATOM 125 CA LEU A 10 6.237 3.664 1.252 1.00 0.00 C ATOM 126 C LEU A 10 6.906 2.446 0.624 1.00 0.00 C ATOM 127 O LEU A 10 6.300 1.408 0.453 1.00 0.00 O ATOM 128 CB LEU A 10 6.054 4.792 0.224 1.00 0.00 C ATOM 129 CG LEU A 10 5.689 4.199 -1.138 1.00 0.00 C ATOM 130 CD1 LEU A 10 4.827 5.195 -1.916 1.00 0.00 C ATOM 131 CD2 LEU A 10 6.969 3.909 -1.926 1.00 0.00 C ATOM 0 HA LEU A 10 5.271 3.353 1.649 1.00 0.00 H new ATOM 0 HB2 LEU A 10 5.271 5.474 0.555 1.00 0.00 H new ATOM 0 HB3 LEU A 10 6.972 5.375 0.143 1.00 0.00 H new ATOM 0 HG LEU A 10 5.132 3.273 -0.993 1.00 0.00 H new ATOM 0 HD11 LEU A 10 4.568 4.771 -2.886 1.00 0.00 H new ATOM 0 HD12 LEU A 10 3.916 5.403 -1.355 1.00 0.00 H new ATOM 0 HD13 LEU A 10 5.383 6.121 -2.061 1.00 0.00 H new ATOM 0 HD21 LEU A 10 6.711 3.486 -2.897 1.00 0.00 H new ATOM 0 HD22 LEU A 10 7.525 4.835 -2.070 1.00 0.00 H new ATOM 0 HD23 LEU A 10 7.584 3.199 -1.373 1.00 0.00 H new ATOM 143 N ILE A 11 8.166 2.563 0.308 1.00 0.00 N ATOM 144 CA ILE A 11 8.891 1.411 -0.280 1.00 0.00 C ATOM 145 C ILE A 11 8.770 0.222 0.677 1.00 0.00 C ATOM 146 O ILE A 11 8.430 -0.875 0.280 1.00 0.00 O ATOM 147 CB ILE A 11 10.344 1.907 -0.430 1.00 0.00 C ATOM 148 CG1 ILE A 11 10.679 2.035 -1.918 1.00 0.00 C ATOM 149 CG2 ILE A 11 11.334 0.936 0.225 1.00 0.00 C ATOM 150 CD1 ILE A 11 10.558 0.666 -2.589 1.00 0.00 C ATOM 0 H ILE A 11 8.722 3.409 0.433 1.00 0.00 H new ATOM 0 HA ILE A 11 8.502 1.076 -1.242 1.00 0.00 H new ATOM 0 HB ILE A 11 10.430 2.873 0.067 1.00 0.00 H new ATOM 0 HG12 ILE A 11 10.003 2.746 -2.394 1.00 0.00 H new ATOM 0 HG13 ILE A 11 11.690 2.424 -2.042 1.00 0.00 H new ATOM 0 HG21 ILE A 11 12.349 1.314 0.102 1.00 0.00 H new ATOM 0 HG22 ILE A 11 11.106 0.846 1.287 1.00 0.00 H new ATOM 0 HG23 ILE A 11 11.251 -0.042 -0.248 1.00 0.00 H new ATOM 0 HD11 ILE A 11 10.797 0.758 -3.649 1.00 0.00 H new ATOM 0 HD12 ILE A 11 11.252 -0.032 -2.120 1.00 0.00 H new ATOM 0 HD13 ILE A 11 9.539 0.295 -2.477 1.00 0.00 H new ATOM 162 N GLU A 12 9.025 0.438 1.941 1.00 0.00 N ATOM 163 CA GLU A 12 8.901 -0.672 2.915 1.00 0.00 C ATOM 164 C GLU A 12 7.523 -1.312 2.776 1.00 0.00 C ATOM 165 O GLU A 12 7.398 -2.481 2.469 1.00 0.00 O ATOM 166 CB GLU A 12 9.064 -0.033 4.282 1.00 0.00 C ATOM 167 CG GLU A 12 10.227 -0.697 5.023 1.00 0.00 C ATOM 168 CD GLU A 12 11.551 -0.241 4.409 1.00 0.00 C ATOM 169 OE1 GLU A 12 11.891 -0.737 3.348 1.00 0.00 O ATOM 170 OE2 GLU A 12 12.203 0.597 5.011 1.00 0.00 O ATOM 0 H GLU A 12 9.312 1.334 2.334 1.00 0.00 H new ATOM 0 HA GLU A 12 9.643 -1.454 2.756 1.00 0.00 H new ATOM 0 HB2 GLU A 12 9.250 1.036 4.175 1.00 0.00 H new ATOM 0 HB3 GLU A 12 8.144 -0.141 4.857 1.00 0.00 H new ATOM 0 HG2 GLU A 12 10.195 -0.435 6.081 1.00 0.00 H new ATOM 0 HG3 GLU A 12 10.140 -1.782 4.961 1.00 0.00 H new ATOM 177 N SER A 13 6.480 -0.551 2.981 1.00 0.00 N ATOM 178 CA SER A 13 5.123 -1.113 2.839 1.00 0.00 C ATOM 179 C SER A 13 4.974 -1.694 1.435 1.00 0.00 C ATOM 180 O SER A 13 4.313 -2.693 1.232 1.00 0.00 O ATOM 181 CB SER A 13 4.189 0.079 3.056 1.00 0.00 C ATOM 182 OG SER A 13 3.772 0.108 4.414 1.00 0.00 O ATOM 0 H SER A 13 6.519 0.435 3.240 1.00 0.00 H new ATOM 0 HA SER A 13 4.905 -1.917 3.542 1.00 0.00 H new ATOM 0 HB2 SER A 13 4.700 1.007 2.801 1.00 0.00 H new ATOM 0 HB3 SER A 13 3.323 0.001 2.399 1.00 0.00 H new ATOM 0 HG SER A 13 3.175 0.872 4.557 1.00 0.00 H new ATOM 188 N LEU A 14 5.611 -1.094 0.463 1.00 0.00 N ATOM 189 CA LEU A 14 5.527 -1.640 -0.920 1.00 0.00 C ATOM 190 C LEU A 14 6.222 -2.998 -0.957 1.00 0.00 C ATOM 191 O LEU A 14 5.822 -3.892 -1.678 1.00 0.00 O ATOM 192 CB LEU A 14 6.258 -0.631 -1.806 1.00 0.00 C ATOM 193 CG LEU A 14 5.290 -0.075 -2.851 1.00 0.00 C ATOM 194 CD1 LEU A 14 4.849 -1.201 -3.789 1.00 0.00 C ATOM 195 CD2 LEU A 14 4.063 0.509 -2.146 1.00 0.00 C ATOM 0 H LEU A 14 6.182 -0.255 0.568 1.00 0.00 H new ATOM 0 HA LEU A 14 4.500 -1.782 -1.257 1.00 0.00 H new ATOM 0 HB2 LEU A 14 6.659 0.180 -1.198 1.00 0.00 H new ATOM 0 HB3 LEU A 14 7.105 -1.109 -2.298 1.00 0.00 H new ATOM 0 HG LEU A 14 5.786 0.705 -3.428 1.00 0.00 H new ATOM 0 HD11 LEU A 14 4.159 -0.805 -4.534 1.00 0.00 H new ATOM 0 HD12 LEU A 14 5.722 -1.620 -4.290 1.00 0.00 H new ATOM 0 HD13 LEU A 14 4.352 -1.981 -3.212 1.00 0.00 H new ATOM 0 HD21 LEU A 14 3.371 0.906 -2.889 1.00 0.00 H new ATOM 0 HD22 LEU A 14 3.568 -0.273 -1.570 1.00 0.00 H new ATOM 0 HD23 LEU A 14 4.375 1.310 -1.476 1.00 0.00 H new ATOM 207 N SER A 15 7.254 -3.163 -0.175 1.00 0.00 N ATOM 208 CA SER A 15 7.961 -4.463 -0.153 1.00 0.00 C ATOM 209 C SER A 15 7.030 -5.539 0.399 1.00 0.00 C ATOM 210 O SER A 15 6.864 -6.589 -0.189 1.00 0.00 O ATOM 211 CB SER A 15 9.160 -4.256 0.771 1.00 0.00 C ATOM 212 OG SER A 15 8.823 -4.693 2.081 1.00 0.00 O ATOM 0 H SER A 15 7.634 -2.450 0.448 1.00 0.00 H new ATOM 0 HA SER A 15 8.277 -4.785 -1.145 1.00 0.00 H new ATOM 0 HB2 SER A 15 10.021 -4.812 0.400 1.00 0.00 H new ATOM 0 HB3 SER A 15 9.444 -3.204 0.788 1.00 0.00 H new ATOM 0 HG SER A 15 8.362 -3.972 2.558 1.00 0.00 H new ATOM 218 N GLN A 16 6.409 -5.285 1.520 1.00 0.00 N ATOM 219 CA GLN A 16 5.487 -6.288 2.088 1.00 0.00 C ATOM 220 C GLN A 16 4.320 -6.503 1.126 1.00 0.00 C ATOM 221 O GLN A 16 3.674 -7.531 1.134 1.00 0.00 O ATOM 222 CB GLN A 16 5.037 -5.680 3.422 1.00 0.00 C ATOM 223 CG GLN A 16 3.811 -4.786 3.218 1.00 0.00 C ATOM 224 CD GLN A 16 2.545 -5.560 3.593 1.00 0.00 C ATOM 225 OE1 GLN A 16 2.355 -5.918 4.738 1.00 0.00 O ATOM 226 NE2 GLN A 16 1.666 -5.835 2.668 1.00 0.00 N ATOM 0 H GLN A 16 6.506 -4.425 2.060 1.00 0.00 H new ATOM 0 HA GLN A 16 5.940 -7.268 2.240 1.00 0.00 H new ATOM 0 HB2 GLN A 16 4.801 -6.475 4.129 1.00 0.00 H new ATOM 0 HB3 GLN A 16 5.850 -5.098 3.856 1.00 0.00 H new ATOM 0 HG2 GLN A 16 3.896 -3.889 3.831 1.00 0.00 H new ATOM 0 HG3 GLN A 16 3.755 -4.459 2.180 1.00 0.00 H new ATOM 0 HE21 GLN A 16 1.826 -5.534 1.707 1.00 0.00 H new ATOM 0 HE22 GLN A 16 0.819 -6.351 2.907 1.00 0.00 H new ATOM 235 N MET A 17 4.060 -5.541 0.284 1.00 0.00 N ATOM 236 CA MET A 17 2.959 -5.687 -0.690 1.00 0.00 C ATOM 237 C MET A 17 3.406 -6.630 -1.807 1.00 0.00 C ATOM 238 O MET A 17 2.600 -7.235 -2.486 1.00 0.00 O ATOM 239 CB MET A 17 2.735 -4.276 -1.217 1.00 0.00 C ATOM 240 CG MET A 17 1.874 -3.497 -0.224 1.00 0.00 C ATOM 241 SD MET A 17 2.138 -1.725 -0.460 1.00 0.00 S ATOM 242 CE MET A 17 0.548 -1.364 -1.242 1.00 0.00 C ATOM 0 H MET A 17 4.569 -4.659 0.234 1.00 0.00 H new ATOM 0 HA MET A 17 2.048 -6.105 -0.263 1.00 0.00 H new ATOM 0 HB2 MET A 17 3.691 -3.773 -1.360 1.00 0.00 H new ATOM 0 HB3 MET A 17 2.245 -4.312 -2.190 1.00 0.00 H new ATOM 0 HG2 MET A 17 0.822 -3.741 -0.369 1.00 0.00 H new ATOM 0 HG3 MET A 17 2.130 -3.781 0.797 1.00 0.00 H new ATOM 0 HE1 MET A 17 0.717 -0.875 -2.201 1.00 0.00 H new ATOM 0 HE2 MET A 17 0.001 -2.293 -1.400 1.00 0.00 H new ATOM 0 HE3 MET A 17 -0.034 -0.706 -0.597 1.00 0.00 H new ATOM 252 N LEU A 18 4.693 -6.771 -1.988 1.00 0.00 N ATOM 253 CA LEU A 18 5.197 -7.688 -3.045 1.00 0.00 C ATOM 254 C LEU A 18 4.919 -9.128 -2.632 1.00 0.00 C ATOM 255 O LEU A 18 4.736 -10.004 -3.454 1.00 0.00 O ATOM 256 CB LEU A 18 6.702 -7.425 -3.127 1.00 0.00 C ATOM 257 CG LEU A 18 7.322 -8.336 -4.188 1.00 0.00 C ATOM 258 CD1 LEU A 18 8.426 -7.581 -4.931 1.00 0.00 C ATOM 259 CD2 LEU A 18 7.917 -9.572 -3.512 1.00 0.00 C ATOM 0 H LEU A 18 5.414 -6.290 -1.449 1.00 0.00 H new ATOM 0 HA LEU A 18 4.716 -7.525 -4.010 1.00 0.00 H new ATOM 0 HB2 LEU A 18 6.886 -6.380 -3.377 1.00 0.00 H new ATOM 0 HB3 LEU A 18 7.167 -7.608 -2.158 1.00 0.00 H new ATOM 0 HG LEU A 18 6.553 -8.642 -4.897 1.00 0.00 H new ATOM 0 HD11 LEU A 18 8.867 -8.232 -5.686 1.00 0.00 H new ATOM 0 HD12 LEU A 18 8.003 -6.700 -5.413 1.00 0.00 H new ATOM 0 HD13 LEU A 18 9.196 -7.273 -4.223 1.00 0.00 H new ATOM 0 HD21 LEU A 18 8.359 -10.222 -4.267 1.00 0.00 H new ATOM 0 HD22 LEU A 18 8.685 -9.264 -2.803 1.00 0.00 H new ATOM 0 HD23 LEU A 18 7.131 -10.112 -2.984 1.00 0.00 H new ATOM 271 N SER A 19 4.871 -9.368 -1.356 1.00 0.00 N ATOM 272 CA SER A 19 4.586 -10.744 -0.863 1.00 0.00 C ATOM 273 C SER A 19 3.161 -10.799 -0.309 1.00 0.00 C ATOM 274 O SER A 19 2.918 -11.314 0.765 1.00 0.00 O ATOM 275 CB SER A 19 5.607 -10.991 0.246 1.00 0.00 C ATOM 276 OG SER A 19 6.867 -10.468 -0.152 1.00 0.00 O ATOM 0 H SER A 19 5.017 -8.669 -0.628 1.00 0.00 H new ATOM 0 HA SER A 19 4.660 -11.497 -1.648 1.00 0.00 H new ATOM 0 HB2 SER A 19 5.279 -10.516 1.171 1.00 0.00 H new ATOM 0 HB3 SER A 19 5.691 -12.059 0.448 1.00 0.00 H new ATOM 0 HG SER A 19 7.525 -10.623 0.558 1.00 0.00 H new ATOM 282 N MET A 20 2.219 -10.249 -1.028 1.00 0.00 N ATOM 283 CA MET A 20 0.811 -10.244 -0.539 1.00 0.00 C ATOM 284 C MET A 20 -0.177 -10.625 -1.647 1.00 0.00 C ATOM 285 O MET A 20 -1.332 -10.898 -1.388 1.00 0.00 O ATOM 286 CB MET A 20 0.572 -8.810 -0.094 1.00 0.00 C ATOM 287 CG MET A 20 -0.419 -8.786 1.070 1.00 0.00 C ATOM 288 SD MET A 20 0.327 -9.575 2.519 1.00 0.00 S ATOM 289 CE MET A 20 -0.434 -11.204 2.315 1.00 0.00 C ATOM 0 H MET A 20 2.365 -9.803 -1.934 1.00 0.00 H new ATOM 0 HA MET A 20 0.661 -10.971 0.259 1.00 0.00 H new ATOM 0 HB2 MET A 20 1.514 -8.352 0.209 1.00 0.00 H new ATOM 0 HB3 MET A 20 0.184 -8.222 -0.926 1.00 0.00 H new ATOM 0 HG2 MET A 20 -0.695 -7.758 1.305 1.00 0.00 H new ATOM 0 HG3 MET A 20 -1.335 -9.306 0.791 1.00 0.00 H new ATOM 0 HE1 MET A 20 -1.196 -11.348 3.081 1.00 0.00 H new ATOM 0 HE2 MET A 20 -0.894 -11.270 1.329 1.00 0.00 H new ATOM 0 HE3 MET A 20 0.329 -11.977 2.412 1.00 0.00 H new ATOM 299 N GLY A 21 0.248 -10.606 -2.877 1.00 0.00 N ATOM 300 CA GLY A 21 -0.686 -10.923 -3.981 1.00 0.00 C ATOM 301 C GLY A 21 -1.418 -9.636 -4.282 1.00 0.00 C ATOM 302 O GLY A 21 -2.610 -9.598 -4.512 1.00 0.00 O ATOM 0 H GLY A 21 1.202 -10.384 -3.162 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -0.147 -11.281 -4.858 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -1.382 -11.710 -3.691 1.00 0.00 H new ATOM 306 N PHE A 22 -0.688 -8.571 -4.199 1.00 0.00 N ATOM 307 CA PHE A 22 -1.275 -7.230 -4.385 1.00 0.00 C ATOM 308 C PHE A 22 -1.317 -6.769 -5.833 1.00 0.00 C ATOM 309 O PHE A 22 -0.316 -6.482 -6.462 1.00 0.00 O ATOM 310 CB PHE A 22 -0.397 -6.341 -3.520 1.00 0.00 C ATOM 311 CG PHE A 22 -1.050 -6.250 -2.167 1.00 0.00 C ATOM 312 CD1 PHE A 22 -1.823 -7.321 -1.704 1.00 0.00 C ATOM 313 CD2 PHE A 22 -0.906 -5.103 -1.390 1.00 0.00 C ATOM 314 CE1 PHE A 22 -2.451 -7.246 -0.469 1.00 0.00 C ATOM 315 CE2 PHE A 22 -1.532 -5.026 -0.146 1.00 0.00 C ATOM 316 CZ PHE A 22 -2.306 -6.100 0.312 1.00 0.00 C ATOM 0 H PHE A 22 0.313 -8.575 -4.006 1.00 0.00 H new ATOM 0 HA PHE A 22 -2.327 -7.207 -4.100 1.00 0.00 H new ATOM 0 HB2 PHE A 22 0.607 -6.757 -3.435 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -0.295 -5.351 -3.965 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -1.931 -8.209 -2.310 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -0.312 -4.276 -1.750 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -3.050 -8.072 -0.114 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -1.420 -4.141 0.463 1.00 0.00 H new ATOM 0 HZ PHE A 22 -2.793 -6.040 1.274 1.00 0.00 H new ATOM 326 N SER A 23 -2.509 -6.686 -6.336 1.00 0.00 N ATOM 327 CA SER A 23 -2.753 -6.233 -7.727 1.00 0.00 C ATOM 328 C SER A 23 -2.385 -4.757 -7.894 1.00 0.00 C ATOM 329 O SER A 23 -1.566 -4.217 -7.177 1.00 0.00 O ATOM 330 CB SER A 23 -4.261 -6.394 -7.906 1.00 0.00 C ATOM 331 OG SER A 23 -4.521 -7.365 -8.911 1.00 0.00 O ATOM 0 H SER A 23 -3.357 -6.923 -5.821 1.00 0.00 H new ATOM 0 HA SER A 23 -2.161 -6.795 -8.450 1.00 0.00 H new ATOM 0 HB2 SER A 23 -4.719 -6.699 -6.965 1.00 0.00 H new ATOM 0 HB3 SER A 23 -4.708 -5.440 -8.184 1.00 0.00 H new ATOM 0 HG SER A 23 -5.489 -7.468 -9.023 1.00 0.00 H new ATOM 337 N ASP A 24 -3.011 -4.104 -8.835 1.00 0.00 N ATOM 338 CA ASP A 24 -2.743 -2.660 -9.069 1.00 0.00 C ATOM 339 C ASP A 24 -3.753 -2.116 -10.082 1.00 0.00 C ATOM 340 O ASP A 24 -3.436 -1.282 -10.906 1.00 0.00 O ATOM 341 CB ASP A 24 -1.325 -2.601 -9.626 1.00 0.00 C ATOM 342 CG ASP A 24 -0.653 -1.303 -9.179 1.00 0.00 C ATOM 343 OD1 ASP A 24 -1.210 -0.634 -8.323 1.00 0.00 O ATOM 344 OD2 ASP A 24 0.408 -0.998 -9.700 1.00 0.00 O ATOM 0 H ASP A 24 -3.705 -4.517 -9.458 1.00 0.00 H new ATOM 0 HA ASP A 24 -2.837 -2.060 -8.164 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -0.750 -3.459 -9.277 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -1.348 -2.654 -10.714 1.00 0.00 H new ATOM 349 N GLU A 25 -4.972 -2.595 -10.021 1.00 0.00 N ATOM 350 CA GLU A 25 -6.022 -2.120 -10.969 1.00 0.00 C ATOM 351 C GLU A 25 -5.877 -0.623 -11.199 1.00 0.00 C ATOM 352 O GLU A 25 -5.476 -0.173 -12.254 1.00 0.00 O ATOM 353 CB GLU A 25 -7.347 -2.434 -10.275 1.00 0.00 C ATOM 354 CG GLU A 25 -7.614 -3.938 -10.343 1.00 0.00 C ATOM 355 CD GLU A 25 -8.369 -4.265 -11.632 1.00 0.00 C ATOM 356 OE1 GLU A 25 -9.573 -4.070 -11.656 1.00 0.00 O ATOM 357 OE2 GLU A 25 -7.730 -4.705 -12.574 1.00 0.00 O ATOM 0 H GLU A 25 -5.284 -3.298 -9.351 1.00 0.00 H new ATOM 0 HA GLU A 25 -5.951 -2.599 -11.946 1.00 0.00 H new ATOM 0 HB2 GLU A 25 -7.312 -2.107 -9.236 1.00 0.00 H new ATOM 0 HB3 GLU A 25 -8.159 -1.888 -10.754 1.00 0.00 H new ATOM 0 HG2 GLU A 25 -6.673 -4.487 -10.311 1.00 0.00 H new ATOM 0 HG3 GLU A 25 -8.197 -4.254 -9.478 1.00 0.00 H new ATOM 364 N GLY A 26 -6.184 0.144 -10.205 1.00 0.00 N ATOM 365 CA GLY A 26 -6.052 1.619 -10.328 1.00 0.00 C ATOM 366 C GLY A 26 -4.638 2.020 -9.901 1.00 0.00 C ATOM 367 O GLY A 26 -4.432 3.038 -9.270 1.00 0.00 O ATOM 0 H GLY A 26 -6.524 -0.186 -9.302 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -6.240 1.931 -11.355 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -6.792 2.119 -9.703 1.00 0.00 H new ATOM 371 N GLY A 27 -3.663 1.217 -10.238 1.00 0.00 N ATOM 372 CA GLY A 27 -2.264 1.536 -9.853 1.00 0.00 C ATOM 373 C GLY A 27 -2.229 2.000 -8.397 1.00 0.00 C ATOM 374 O GLY A 27 -1.631 3.008 -8.075 1.00 0.00 O ATOM 0 H GLY A 27 -3.780 0.352 -10.765 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -1.631 0.658 -9.981 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -1.865 2.314 -10.504 1.00 0.00 H new ATOM 378 N TRP A 28 -2.874 1.285 -7.512 1.00 0.00 N ATOM 379 CA TRP A 28 -2.878 1.707 -6.094 1.00 0.00 C ATOM 380 C TRP A 28 -1.651 1.179 -5.355 1.00 0.00 C ATOM 381 O TRP A 28 -1.276 1.702 -4.330 1.00 0.00 O ATOM 382 CB TRP A 28 -4.160 1.125 -5.512 1.00 0.00 C ATOM 383 CG TRP A 28 -4.177 -0.361 -5.607 1.00 0.00 C ATOM 384 CD1 TRP A 28 -4.995 -1.073 -6.401 1.00 0.00 C ATOM 385 CD2 TRP A 28 -3.393 -1.323 -4.878 1.00 0.00 C ATOM 386 NE1 TRP A 28 -4.744 -2.419 -6.215 1.00 0.00 N ATOM 387 CE2 TRP A 28 -3.771 -2.619 -5.288 1.00 0.00 C ATOM 388 CE3 TRP A 28 -2.400 -1.204 -3.917 1.00 0.00 C ATOM 389 CZ2 TRP A 28 -3.187 -3.751 -4.764 1.00 0.00 C ATOM 390 CZ3 TRP A 28 -1.814 -2.332 -3.382 1.00 0.00 C ATOM 391 CH2 TRP A 28 -2.205 -3.607 -3.801 1.00 0.00 C ATOM 0 H TRP A 28 -3.394 0.432 -7.716 1.00 0.00 H new ATOM 0 HA TRP A 28 -2.840 2.792 -5.995 1.00 0.00 H new ATOM 0 HB2 TRP A 28 -4.256 1.425 -4.469 1.00 0.00 H new ATOM 0 HB3 TRP A 28 -5.020 1.534 -6.042 1.00 0.00 H new ATOM 0 HD1 TRP A 28 -5.730 -0.660 -7.076 1.00 0.00 H new ATOM 0 HE1 TRP A 28 -5.228 -3.168 -6.711 1.00 0.00 H new ATOM 0 HE3 TRP A 28 -2.085 -0.225 -3.587 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 -3.490 -4.732 -5.099 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 -1.045 -2.229 -2.631 1.00 0.00 H new ATOM 0 HH2 TRP A 28 -1.739 -4.482 -3.372 1.00 0.00 H new ATOM 402 N LEU A 29 -1.006 0.162 -5.851 1.00 0.00 N ATOM 403 CA LEU A 29 0.193 -0.336 -5.128 1.00 0.00 C ATOM 404 C LEU A 29 1.083 0.859 -4.767 1.00 0.00 C ATOM 405 O LEU A 29 1.830 0.829 -3.810 1.00 0.00 O ATOM 406 CB LEU A 29 0.895 -1.283 -6.103 1.00 0.00 C ATOM 407 CG LEU A 29 0.855 -2.707 -5.539 1.00 0.00 C ATOM 408 CD1 LEU A 29 1.768 -3.617 -6.358 1.00 0.00 C ATOM 409 CD2 LEU A 29 1.331 -2.696 -4.087 1.00 0.00 C ATOM 0 H LEU A 29 -1.250 -0.336 -6.707 1.00 0.00 H new ATOM 0 HA LEU A 29 -0.050 -0.854 -4.200 1.00 0.00 H new ATOM 0 HB2 LEU A 29 0.405 -1.251 -7.076 1.00 0.00 H new ATOM 0 HB3 LEU A 29 1.927 -0.968 -6.255 1.00 0.00 H new ATOM 0 HG LEU A 29 -0.168 -3.080 -5.589 1.00 0.00 H new ATOM 0 HD11 LEU A 29 1.734 -4.628 -5.951 1.00 0.00 H new ATOM 0 HD12 LEU A 29 1.432 -3.632 -7.395 1.00 0.00 H new ATOM 0 HD13 LEU A 29 2.790 -3.242 -6.314 1.00 0.00 H new ATOM 0 HD21 LEU A 29 1.302 -3.710 -3.687 1.00 0.00 H new ATOM 0 HD22 LEU A 29 2.352 -2.317 -4.042 1.00 0.00 H new ATOM 0 HD23 LEU A 29 0.679 -2.054 -3.495 1.00 0.00 H new ATOM 421 N THR A 30 0.981 1.921 -5.525 1.00 0.00 N ATOM 422 CA THR A 30 1.788 3.141 -5.236 1.00 0.00 C ATOM 423 C THR A 30 0.919 4.199 -4.537 1.00 0.00 C ATOM 424 O THR A 30 1.328 4.816 -3.574 1.00 0.00 O ATOM 425 CB THR A 30 2.247 3.644 -6.605 1.00 0.00 C ATOM 426 OG1 THR A 30 3.103 2.679 -7.199 1.00 0.00 O ATOM 427 CG2 THR A 30 3.000 4.965 -6.442 1.00 0.00 C ATOM 0 H THR A 30 0.368 1.994 -6.337 1.00 0.00 H new ATOM 0 HA THR A 30 2.629 2.933 -4.574 1.00 0.00 H new ATOM 0 HB THR A 30 1.378 3.802 -7.243 1.00 0.00 H new ATOM 0 HG1 THR A 30 3.397 2.999 -8.077 1.00 0.00 H new ATOM 0 HG21 THR A 30 3.326 5.321 -7.419 1.00 0.00 H new ATOM 0 HG22 THR A 30 2.342 5.705 -5.987 1.00 0.00 H new ATOM 0 HG23 THR A 30 3.870 4.812 -5.803 1.00 0.00 H new ATOM 435 N ARG A 31 -0.279 4.412 -5.023 1.00 0.00 N ATOM 436 CA ARG A 31 -1.181 5.431 -4.398 1.00 0.00 C ATOM 437 C ARG A 31 -1.925 4.830 -3.204 1.00 0.00 C ATOM 438 O ARG A 31 -2.159 5.504 -2.222 1.00 0.00 O ATOM 439 CB ARG A 31 -2.167 5.818 -5.502 1.00 0.00 C ATOM 440 CG ARG A 31 -2.514 7.303 -5.380 1.00 0.00 C ATOM 441 CD ARG A 31 -3.774 7.467 -4.527 1.00 0.00 C ATOM 442 NE ARG A 31 -4.847 7.831 -5.493 1.00 0.00 N ATOM 443 CZ ARG A 31 -5.920 8.446 -5.076 1.00 0.00 C ATOM 444 NH1 ARG A 31 -5.821 9.605 -4.484 1.00 0.00 N ATOM 445 NH2 ARG A 31 -7.094 7.901 -5.249 1.00 0.00 N ATOM 0 H ARG A 31 -0.673 3.924 -5.827 1.00 0.00 H new ATOM 0 HA ARG A 31 -0.627 6.291 -4.022 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -1.732 5.615 -6.480 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -3.072 5.215 -5.424 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -1.683 7.845 -4.928 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -2.674 7.732 -6.369 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -4.015 6.545 -3.998 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -3.642 8.243 -3.773 1.00 0.00 H new ATOM 0 HE ARG A 31 -4.743 7.600 -6.481 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -4.904 10.031 -4.347 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -6.660 10.085 -4.159 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -7.173 6.995 -5.710 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -7.932 8.382 -4.923 1.00 0.00 H new ATOM 459 N LEU A 32 -2.294 3.571 -3.275 1.00 0.00 N ATOM 460 CA LEU A 32 -3.017 2.934 -2.129 1.00 0.00 C ATOM 461 C LEU A 32 -2.424 3.459 -0.822 1.00 0.00 C ATOM 462 O LEU A 32 -3.103 4.031 0.008 1.00 0.00 O ATOM 463 CB LEU A 32 -2.742 1.442 -2.231 1.00 0.00 C ATOM 464 CG LEU A 32 -3.255 0.747 -0.971 1.00 0.00 C ATOM 465 CD1 LEU A 32 -4.785 0.776 -0.959 1.00 0.00 C ATOM 466 CD2 LEU A 32 -2.776 -0.704 -0.957 1.00 0.00 C ATOM 0 H LEU A 32 -2.126 2.960 -4.074 1.00 0.00 H new ATOM 0 HA LEU A 32 -4.085 3.150 -2.152 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -3.232 1.030 -3.113 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -1.673 1.265 -2.348 1.00 0.00 H new ATOM 0 HG LEU A 32 -2.873 1.265 -0.091 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -5.151 0.280 -0.060 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -5.129 1.810 -0.969 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -5.166 0.258 -1.840 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -3.142 -1.199 -0.058 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -3.157 -1.222 -1.837 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -1.686 -0.728 -0.966 1.00 0.00 H new ATOM 478 N LEU A 33 -1.133 3.292 -0.667 1.00 0.00 N ATOM 479 CA LEU A 33 -0.445 3.803 0.546 1.00 0.00 C ATOM 480 C LEU A 33 -0.796 5.272 0.708 1.00 0.00 C ATOM 481 O LEU A 33 -1.210 5.720 1.757 1.00 0.00 O ATOM 482 CB LEU A 33 1.044 3.651 0.234 1.00 0.00 C ATOM 483 CG LEU A 33 1.622 2.474 1.015 1.00 0.00 C ATOM 484 CD1 LEU A 33 1.937 1.331 0.055 1.00 0.00 C ATOM 485 CD2 LEU A 33 2.906 2.912 1.722 1.00 0.00 C ATOM 0 H LEU A 33 -0.527 2.819 -1.338 1.00 0.00 H new ATOM 0 HA LEU A 33 -0.725 3.279 1.460 1.00 0.00 H new ATOM 0 HB2 LEU A 33 1.186 3.494 -0.835 1.00 0.00 H new ATOM 0 HB3 LEU A 33 1.574 4.567 0.495 1.00 0.00 H new ATOM 0 HG LEU A 33 0.895 2.138 1.755 1.00 0.00 H new ATOM 0 HD11 LEU A 33 2.350 0.491 0.613 1.00 0.00 H new ATOM 0 HD12 LEU A 33 1.023 1.018 -0.450 1.00 0.00 H new ATOM 0 HD13 LEU A 33 2.663 1.667 -0.685 1.00 0.00 H new ATOM 0 HD21 LEU A 33 3.319 2.072 2.280 1.00 0.00 H new ATOM 0 HD22 LEU A 33 3.632 3.248 0.982 1.00 0.00 H new ATOM 0 HD23 LEU A 33 2.683 3.729 2.409 1.00 0.00 H new ATOM 497 N GLN A 34 -0.641 6.022 -0.341 1.00 0.00 N ATOM 498 CA GLN A 34 -0.967 7.452 -0.291 1.00 0.00 C ATOM 499 C GLN A 34 -2.455 7.624 0.033 1.00 0.00 C ATOM 500 O GLN A 34 -2.851 8.549 0.714 1.00 0.00 O ATOM 501 CB GLN A 34 -0.636 7.940 -1.695 1.00 0.00 C ATOM 502 CG GLN A 34 0.882 8.031 -1.858 1.00 0.00 C ATOM 503 CD GLN A 34 1.215 8.820 -3.125 1.00 0.00 C ATOM 504 OE1 GLN A 34 0.408 8.912 -4.028 1.00 0.00 O ATOM 505 NE2 GLN A 34 2.380 9.400 -3.230 1.00 0.00 N ATOM 0 H GLN A 34 -0.296 5.691 -1.242 1.00 0.00 H new ATOM 0 HA GLN A 34 -0.422 8.007 0.472 1.00 0.00 H new ATOM 0 HB2 GLN A 34 -1.052 7.258 -2.436 1.00 0.00 H new ATOM 0 HB3 GLN A 34 -1.090 8.915 -1.869 1.00 0.00 H new ATOM 0 HG2 GLN A 34 1.323 8.518 -0.988 1.00 0.00 H new ATOM 0 HG3 GLN A 34 1.312 7.031 -1.916 1.00 0.00 H new ATOM 0 HE21 GLN A 34 3.058 9.323 -2.472 1.00 0.00 H new ATOM 0 HE22 GLN A 34 2.612 9.930 -4.070 1.00 0.00 H new ATOM 514 N THR A 35 -3.280 6.728 -0.445 1.00 0.00 N ATOM 515 CA THR A 35 -4.735 6.820 -0.161 1.00 0.00 C ATOM 516 C THR A 35 -5.030 6.300 1.249 1.00 0.00 C ATOM 517 O THR A 35 -5.500 7.023 2.104 1.00 0.00 O ATOM 518 CB THR A 35 -5.411 5.937 -1.207 1.00 0.00 C ATOM 519 OG1 THR A 35 -4.431 5.180 -1.904 1.00 0.00 O ATOM 520 CG2 THR A 35 -6.181 6.814 -2.195 1.00 0.00 C ATOM 0 H THR A 35 -3.002 5.934 -1.022 1.00 0.00 H new ATOM 0 HA THR A 35 -5.096 7.847 -0.207 1.00 0.00 H new ATOM 0 HB THR A 35 -6.102 5.256 -0.711 1.00 0.00 H new ATOM 0 HG1 THR A 35 -4.774 4.937 -2.789 1.00 0.00 H new ATOM 0 HG21 THR A 35 -6.664 6.183 -2.942 1.00 0.00 H new ATOM 0 HG22 THR A 35 -6.938 7.387 -1.660 1.00 0.00 H new ATOM 0 HG23 THR A 35 -5.491 7.498 -2.689 1.00 0.00 H new ATOM 528 N LYS A 36 -4.750 5.048 1.495 1.00 0.00 N ATOM 529 CA LYS A 36 -5.007 4.476 2.849 1.00 0.00 C ATOM 530 C LYS A 36 -3.904 4.909 3.821 1.00 0.00 C ATOM 531 O LYS A 36 -3.881 4.509 4.967 1.00 0.00 O ATOM 532 CB LYS A 36 -4.987 2.960 2.643 1.00 0.00 C ATOM 533 CG LYS A 36 -6.402 2.405 2.805 1.00 0.00 C ATOM 534 CD LYS A 36 -6.625 1.985 4.258 1.00 0.00 C ATOM 535 CE LYS A 36 -7.956 2.551 4.756 1.00 0.00 C ATOM 536 NZ LYS A 36 -8.296 1.739 5.956 1.00 0.00 N ATOM 0 H LYS A 36 -4.354 4.397 0.817 1.00 0.00 H new ATOM 0 HA LYS A 36 -5.951 4.815 3.275 1.00 0.00 H new ATOM 0 HB2 LYS A 36 -4.603 2.722 1.651 1.00 0.00 H new ATOM 0 HB3 LYS A 36 -4.317 2.493 3.365 1.00 0.00 H new ATOM 0 HG2 LYS A 36 -7.134 3.159 2.517 1.00 0.00 H new ATOM 0 HG3 LYS A 36 -6.547 1.551 2.143 1.00 0.00 H new ATOM 0 HD2 LYS A 36 -6.628 0.898 4.337 1.00 0.00 H new ATOM 0 HD3 LYS A 36 -5.808 2.347 4.882 1.00 0.00 H new ATOM 0 HE2 LYS A 36 -7.866 3.608 5.007 1.00 0.00 H new ATOM 0 HE3 LYS A 36 -8.730 2.470 3.992 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 -9.198 2.069 6.354 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 -8.382 0.739 5.685 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 -7.545 1.841 6.668 1.00 0.00 H new ATOM 550 N ASN A 37 -3.000 5.734 3.367 1.00 0.00 N ATOM 551 CA ASN A 37 -1.894 6.223 4.239 1.00 0.00 C ATOM 552 C ASN A 37 -0.996 5.075 4.720 1.00 0.00 C ATOM 553 O ASN A 37 -0.933 4.773 5.895 1.00 0.00 O ATOM 554 CB ASN A 37 -2.596 6.900 5.413 1.00 0.00 C ATOM 555 CG ASN A 37 -1.553 7.429 6.400 1.00 0.00 C ATOM 556 OD1 ASN A 37 -1.437 6.932 7.502 1.00 0.00 O ATOM 557 ND2 ASN A 37 -0.785 8.424 6.049 1.00 0.00 N ATOM 0 H ASN A 37 -2.981 6.095 2.413 1.00 0.00 H new ATOM 0 HA ASN A 37 -1.231 6.903 3.704 1.00 0.00 H new ATOM 0 HB2 ASN A 37 -3.219 7.719 5.054 1.00 0.00 H new ATOM 0 HB3 ASN A 37 -3.257 6.191 5.912 1.00 0.00 H new ATOM 0 HD21 ASN A 37 -0.087 8.784 6.700 1.00 0.00 H new ATOM 0 HD22 ASN A 37 -0.882 8.842 5.123 1.00 0.00 H new ATOM 564 N TYR A 38 -0.265 4.464 3.823 1.00 0.00 N ATOM 565 CA TYR A 38 0.667 3.376 4.222 1.00 0.00 C ATOM 566 C TYR A 38 -0.028 2.391 5.156 1.00 0.00 C ATOM 567 O TYR A 38 0.599 1.683 5.919 1.00 0.00 O ATOM 568 CB TYR A 38 1.810 4.109 4.919 1.00 0.00 C ATOM 569 CG TYR A 38 2.474 5.035 3.920 1.00 0.00 C ATOM 570 CD1 TYR A 38 1.744 6.071 3.300 1.00 0.00 C ATOM 571 CD2 TYR A 38 3.820 4.848 3.591 1.00 0.00 C ATOM 572 CE1 TYR A 38 2.359 6.897 2.368 1.00 0.00 C ATOM 573 CE2 TYR A 38 4.432 5.686 2.658 1.00 0.00 C ATOM 574 CZ TYR A 38 3.704 6.710 2.044 1.00 0.00 C ATOM 575 OH TYR A 38 4.314 7.532 1.118 1.00 0.00 O ATOM 0 H TYR A 38 -0.277 4.676 2.825 1.00 0.00 H new ATOM 0 HA TYR A 38 1.018 2.780 3.379 1.00 0.00 H new ATOM 0 HB2 TYR A 38 1.432 4.678 5.768 1.00 0.00 H new ATOM 0 HB3 TYR A 38 2.534 3.394 5.311 1.00 0.00 H new ATOM 0 HD1 TYR A 38 0.704 6.222 3.551 1.00 0.00 H new ATOM 0 HD2 TYR A 38 4.386 4.056 4.059 1.00 0.00 H new ATOM 0 HE1 TYR A 38 1.795 7.686 1.893 1.00 0.00 H new ATOM 0 HE2 TYR A 38 5.473 5.543 2.409 1.00 0.00 H new ATOM 0 HH TYR A 38 5.266 7.616 1.333 1.00 0.00 H new ATOM 585 N ASP A 39 -1.324 2.334 5.081 1.00 0.00 N ATOM 586 CA ASP A 39 -2.091 1.391 5.935 1.00 0.00 C ATOM 587 C ASP A 39 -2.211 0.038 5.233 1.00 0.00 C ATOM 588 O ASP A 39 -3.143 -0.701 5.466 1.00 0.00 O ATOM 589 CB ASP A 39 -3.466 2.035 6.070 1.00 0.00 C ATOM 590 CG ASP A 39 -3.424 3.116 7.151 1.00 0.00 C ATOM 591 OD1 ASP A 39 -2.359 3.667 7.370 1.00 0.00 O ATOM 592 OD2 ASP A 39 -4.460 3.375 7.742 1.00 0.00 O ATOM 0 H ASP A 39 -1.892 2.907 4.457 1.00 0.00 H new ATOM 0 HA ASP A 39 -1.617 1.215 6.901 1.00 0.00 H new ATOM 0 HB2 ASP A 39 -3.769 2.471 5.118 1.00 0.00 H new ATOM 0 HB3 ASP A 39 -4.209 1.279 6.326 1.00 0.00 H new ATOM 597 N ILE A 40 -1.285 -0.287 4.364 1.00 0.00 N ATOM 598 CA ILE A 40 -1.372 -1.594 3.644 1.00 0.00 C ATOM 599 C ILE A 40 -1.827 -2.693 4.599 1.00 0.00 C ATOM 600 O ILE A 40 -2.447 -3.650 4.194 1.00 0.00 O ATOM 601 CB ILE A 40 0.026 -1.894 3.099 1.00 0.00 C ATOM 602 CG1 ILE A 40 1.100 -1.364 4.049 1.00 0.00 C ATOM 603 CG2 ILE A 40 0.190 -1.233 1.731 1.00 0.00 C ATOM 604 CD1 ILE A 40 2.407 -2.105 3.773 1.00 0.00 C ATOM 0 H ILE A 40 -0.480 0.291 4.124 1.00 0.00 H new ATOM 0 HA ILE A 40 -2.099 -1.549 2.833 1.00 0.00 H new ATOM 0 HB ILE A 40 0.141 -2.974 3.008 1.00 0.00 H new ATOM 0 HG12 ILE A 40 1.236 -0.292 3.905 1.00 0.00 H new ATOM 0 HG13 ILE A 40 0.794 -1.511 5.085 1.00 0.00 H new ATOM 0 HG21 ILE A 40 1.185 -1.446 1.341 1.00 0.00 H new ATOM 0 HG22 ILE A 40 -0.560 -1.626 1.045 1.00 0.00 H new ATOM 0 HG23 ILE A 40 0.062 -0.155 1.830 1.00 0.00 H new ATOM 0 HD11 ILE A 40 3.183 -1.737 4.444 1.00 0.00 H new ATOM 0 HD12 ILE A 40 2.262 -3.173 3.938 1.00 0.00 H new ATOM 0 HD13 ILE A 40 2.710 -1.935 2.740 1.00 0.00 H new ATOM 616 N GLY A 41 -1.556 -2.555 5.868 1.00 0.00 N ATOM 617 CA GLY A 41 -2.026 -3.592 6.825 1.00 0.00 C ATOM 618 C GLY A 41 -3.544 -3.486 6.887 1.00 0.00 C ATOM 619 O GLY A 41 -4.261 -4.400 6.531 1.00 0.00 O ATOM 0 H GLY A 41 -1.036 -1.779 6.278 1.00 0.00 H new ATOM 0 HA2 GLY A 41 -1.722 -4.586 6.497 1.00 0.00 H new ATOM 0 HA3 GLY A 41 -1.588 -3.434 7.811 1.00 0.00 H new ATOM 623 N ALA A 42 -4.037 -2.352 7.297 1.00 0.00 N ATOM 624 CA ALA A 42 -5.502 -2.146 7.340 1.00 0.00 C ATOM 625 C ALA A 42 -6.036 -2.200 5.913 1.00 0.00 C ATOM 626 O ALA A 42 -7.117 -2.691 5.653 1.00 0.00 O ATOM 627 CB ALA A 42 -5.679 -0.749 7.936 1.00 0.00 C ATOM 0 H ALA A 42 -3.480 -1.555 7.606 1.00 0.00 H new ATOM 0 HA ALA A 42 -6.034 -2.897 7.924 1.00 0.00 H new ATOM 0 HB1 ALA A 42 -6.741 -0.514 8.004 1.00 0.00 H new ATOM 0 HB2 ALA A 42 -5.236 -0.719 8.932 1.00 0.00 H new ATOM 0 HB3 ALA A 42 -5.186 -0.016 7.298 1.00 0.00 H new ATOM 633 N ALA A 43 -5.260 -1.719 4.982 1.00 0.00 N ATOM 634 CA ALA A 43 -5.688 -1.761 3.563 1.00 0.00 C ATOM 635 C ALA A 43 -5.656 -3.208 3.089 1.00 0.00 C ATOM 636 O ALA A 43 -6.464 -3.621 2.282 1.00 0.00 O ATOM 637 CB ALA A 43 -4.663 -0.917 2.806 1.00 0.00 C ATOM 0 H ALA A 43 -4.346 -1.298 5.147 1.00 0.00 H new ATOM 0 HA ALA A 43 -6.698 -1.380 3.408 1.00 0.00 H new ATOM 0 HB1 ALA A 43 -4.916 -0.902 1.746 1.00 0.00 H new ATOM 0 HB2 ALA A 43 -4.671 0.101 3.195 1.00 0.00 H new ATOM 0 HB3 ALA A 43 -3.670 -1.347 2.936 1.00 0.00 H new ATOM 643 N LEU A 44 -4.741 -3.998 3.599 1.00 0.00 N ATOM 644 CA LEU A 44 -4.702 -5.418 3.172 1.00 0.00 C ATOM 645 C LEU A 44 -6.114 -5.972 3.250 1.00 0.00 C ATOM 646 O LEU A 44 -6.484 -6.863 2.537 1.00 0.00 O ATOM 647 CB LEU A 44 -3.784 -6.155 4.151 1.00 0.00 C ATOM 648 CG LEU A 44 -2.744 -6.973 3.367 1.00 0.00 C ATOM 649 CD1 LEU A 44 -1.968 -7.889 4.299 1.00 0.00 C ATOM 650 CD2 LEU A 44 -3.442 -7.862 2.348 1.00 0.00 C ATOM 0 H LEU A 44 -4.034 -3.721 4.280 1.00 0.00 H new ATOM 0 HA LEU A 44 -4.331 -5.534 2.154 1.00 0.00 H new ATOM 0 HB2 LEU A 44 -3.283 -5.440 4.803 1.00 0.00 H new ATOM 0 HB3 LEU A 44 -4.372 -6.813 4.791 1.00 0.00 H new ATOM 0 HG LEU A 44 -2.072 -6.268 2.879 1.00 0.00 H new ATOM 0 HD11 LEU A 44 -1.238 -8.459 3.724 1.00 0.00 H new ATOM 0 HD12 LEU A 44 -1.452 -7.291 5.050 1.00 0.00 H new ATOM 0 HD13 LEU A 44 -2.657 -8.575 4.792 1.00 0.00 H new ATOM 0 HD21 LEU A 44 -2.698 -8.438 1.797 1.00 0.00 H new ATOM 0 HD22 LEU A 44 -4.120 -8.543 2.863 1.00 0.00 H new ATOM 0 HD23 LEU A 44 -4.009 -7.243 1.653 1.00 0.00 H new ATOM 662 N ASP A 45 -6.919 -5.442 4.112 1.00 0.00 N ATOM 663 CA ASP A 45 -8.298 -5.961 4.201 1.00 0.00 C ATOM 664 C ASP A 45 -9.017 -5.719 2.877 1.00 0.00 C ATOM 665 O ASP A 45 -9.880 -6.472 2.473 1.00 0.00 O ATOM 666 CB ASP A 45 -8.924 -5.210 5.393 1.00 0.00 C ATOM 667 CG ASP A 45 -9.882 -4.116 4.906 1.00 0.00 C ATOM 668 OD1 ASP A 45 -9.432 -3.238 4.188 1.00 0.00 O ATOM 669 OD2 ASP A 45 -11.047 -4.176 5.260 1.00 0.00 O ATOM 0 H ASP A 45 -6.687 -4.682 4.751 1.00 0.00 H new ATOM 0 HA ASP A 45 -8.359 -7.036 4.368 1.00 0.00 H new ATOM 0 HB2 ASP A 45 -9.461 -5.913 6.030 1.00 0.00 H new ATOM 0 HB3 ASP A 45 -8.137 -4.766 6.002 1.00 0.00 H new ATOM 674 N THR A 46 -8.627 -4.701 2.182 1.00 0.00 N ATOM 675 CA THR A 46 -9.228 -4.425 0.863 1.00 0.00 C ATOM 676 C THR A 46 -8.274 -4.940 -0.190 1.00 0.00 C ATOM 677 O THR A 46 -8.666 -5.518 -1.183 1.00 0.00 O ATOM 678 CB THR A 46 -9.398 -2.892 0.791 1.00 0.00 C ATOM 679 OG1 THR A 46 -10.659 -2.587 0.212 1.00 0.00 O ATOM 680 CG2 THR A 46 -8.280 -2.252 -0.058 1.00 0.00 C ATOM 0 H THR A 46 -7.908 -4.040 2.476 1.00 0.00 H new ATOM 0 HA THR A 46 -10.193 -4.908 0.707 1.00 0.00 H new ATOM 0 HB THR A 46 -9.339 -2.489 1.802 1.00 0.00 H new ATOM 0 HG1 THR A 46 -10.771 -1.615 0.166 1.00 0.00 H new ATOM 0 HG21 THR A 46 -8.423 -1.172 -0.093 1.00 0.00 H new ATOM 0 HG22 THR A 46 -7.311 -2.476 0.388 1.00 0.00 H new ATOM 0 HG23 THR A 46 -8.315 -2.656 -1.070 1.00 0.00 H new ATOM 688 N ILE A 47 -7.016 -4.744 0.037 1.00 0.00 N ATOM 689 CA ILE A 47 -6.034 -5.234 -0.931 1.00 0.00 C ATOM 690 C ILE A 47 -5.932 -6.755 -0.822 1.00 0.00 C ATOM 691 O ILE A 47 -5.454 -7.399 -1.726 1.00 0.00 O ATOM 692 CB ILE A 47 -4.739 -4.537 -0.588 1.00 0.00 C ATOM 693 CG1 ILE A 47 -5.015 -3.056 -0.370 1.00 0.00 C ATOM 694 CG2 ILE A 47 -3.788 -4.676 -1.771 1.00 0.00 C ATOM 695 CD1 ILE A 47 -5.873 -2.510 -1.517 1.00 0.00 C ATOM 0 H ILE A 47 -6.632 -4.266 0.852 1.00 0.00 H new ATOM 0 HA ILE A 47 -6.307 -5.020 -1.964 1.00 0.00 H new ATOM 0 HB ILE A 47 -4.305 -4.976 0.311 1.00 0.00 H new ATOM 0 HG12 ILE A 47 -5.527 -2.909 0.581 1.00 0.00 H new ATOM 0 HG13 ILE A 47 -4.075 -2.507 -0.314 1.00 0.00 H new ATOM 0 HG21 ILE A 47 -2.846 -4.178 -1.541 1.00 0.00 H new ATOM 0 HG22 ILE A 47 -3.602 -5.732 -1.966 1.00 0.00 H new ATOM 0 HG23 ILE A 47 -4.235 -4.217 -2.653 1.00 0.00 H new ATOM 0 HD11 ILE A 47 -6.066 -1.450 -1.354 1.00 0.00 H new ATOM 0 HD12 ILE A 47 -5.345 -2.641 -2.461 1.00 0.00 H new ATOM 0 HD13 ILE A 47 -6.819 -3.050 -1.553 1.00 0.00 H new ATOM 707 N GLN A 48 -6.408 -7.360 0.257 1.00 0.00 N ATOM 708 CA GLN A 48 -6.342 -8.837 0.314 1.00 0.00 C ATOM 709 C GLN A 48 -7.588 -9.418 -0.337 1.00 0.00 C ATOM 710 O GLN A 48 -7.747 -10.618 -0.427 1.00 0.00 O ATOM 711 CB GLN A 48 -6.257 -9.268 1.764 1.00 0.00 C ATOM 712 CG GLN A 48 -5.706 -10.695 1.804 1.00 0.00 C ATOM 713 CD GLN A 48 -4.175 -10.677 1.752 1.00 0.00 C ATOM 714 OE1 GLN A 48 -3.523 -10.706 2.777 1.00 0.00 O ATOM 715 NE2 GLN A 48 -3.564 -10.639 0.593 1.00 0.00 N ATOM 0 H GLN A 48 -6.823 -6.898 1.066 1.00 0.00 H new ATOM 0 HA GLN A 48 -5.463 -9.198 -0.220 1.00 0.00 H new ATOM 0 HB2 GLN A 48 -5.609 -8.594 2.324 1.00 0.00 H new ATOM 0 HB3 GLN A 48 -7.241 -9.226 2.232 1.00 0.00 H new ATOM 0 HG2 GLN A 48 -6.040 -11.195 2.713 1.00 0.00 H new ATOM 0 HG3 GLN A 48 -6.098 -11.267 0.963 1.00 0.00 H new ATOM 0 HE21 GLN A 48 -4.108 -10.615 -0.270 1.00 0.00 H new ATOM 0 HE22 GLN A 48 -2.545 -10.634 0.554 1.00 0.00 H new ATOM 724 N TYR A 49 -8.456 -8.578 -0.841 1.00 0.00 N ATOM 725 CA TYR A 49 -9.655 -9.099 -1.545 1.00 0.00 C ATOM 726 C TYR A 49 -10.549 -9.875 -0.573 1.00 0.00 C ATOM 727 O TYR A 49 -10.538 -9.636 0.619 1.00 0.00 O ATOM 728 CB TYR A 49 -9.070 -10.031 -2.617 1.00 0.00 C ATOM 729 CG TYR A 49 -7.773 -9.455 -3.165 1.00 0.00 C ATOM 730 CD1 TYR A 49 -7.803 -8.371 -4.048 1.00 0.00 C ATOM 731 CD2 TYR A 49 -6.538 -9.986 -2.749 1.00 0.00 C ATOM 732 CE1 TYR A 49 -6.603 -7.823 -4.520 1.00 0.00 C ATOM 733 CE2 TYR A 49 -5.341 -9.435 -3.212 1.00 0.00 C ATOM 734 CZ TYR A 49 -5.374 -8.352 -4.102 1.00 0.00 C ATOM 735 OH TYR A 49 -4.199 -7.798 -4.557 1.00 0.00 O ATOM 0 H TYR A 49 -8.383 -7.562 -0.794 1.00 0.00 H new ATOM 0 HA TYR A 49 -10.279 -8.312 -1.969 1.00 0.00 H new ATOM 0 HB2 TYR A 49 -8.887 -11.017 -2.191 1.00 0.00 H new ATOM 0 HB3 TYR A 49 -9.788 -10.162 -3.426 1.00 0.00 H new ATOM 0 HD1 TYR A 49 -8.749 -7.957 -4.365 1.00 0.00 H new ATOM 0 HD2 TYR A 49 -6.516 -10.824 -2.068 1.00 0.00 H new ATOM 0 HE1 TYR A 49 -6.625 -6.991 -5.208 1.00 0.00 H new ATOM 0 HE2 TYR A 49 -4.395 -9.841 -2.886 1.00 0.00 H new ATOM 0 HH TYR A 49 -3.607 -8.508 -4.882 1.00 0.00 H new