USER MOD reduce.3.24.130724 H: found=0, std=0, add=351, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 352 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 40 GLN : amide:sc= -2.59! K(o=-4.5!,f=0.068) USER MOD Set 1.2: A 43 ASN : amide:sc= -1.87! C(o=-4.5!,f=-1!) USER MOD Set 2.1: A 23 ASN : amide:sc= -1.17 K(o=-21,f=-22!) USER MOD Set 2.2: A 26 GLN : amide:sc= -13.3! C(o=-21!,f=-14!) USER MOD Set 2.3: A 55 GLN : amide:sc= -6.89! C(o=-21!,f=-18!) USER MOD Set 3.1: A 21 ASN : amide:sc= -2.79 K(o=-5.8,f=-2.7) USER MOD Set 3.2: A 52 ASN : amide:sc= -3.03 K(o=-5.8,f=-11!) USER MOD Single : A 13 THR OG1 : rot 180:sc= -1.02 USER MOD Single : A 18 ASN : amide:sc= -2.62 X(o=-2.6,f=-2.3) USER MOD Single : A 28 LYS NZ :NH3+ -158:sc= 0.694 (180deg=0.103) USER MOD Single : A 33 SER OG : rot 73:sc= 0.554 USER MOD Single : A 39 SER OG : rot 180:sc= 0 USER MOD Single : A 41 SER OG : rot -90:sc= 0.311 USER MOD Single : A 49 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 50 LYS NZ :NH3+ 168:sc= 1.2 (180deg=1.1) USER MOD ----------------------------------------------------------------- ATOM 164 N TRP A 11 7.522 -2.714 2.483 1.00 0.00 N ATOM 165 CA TRP A 11 7.627 -2.440 1.079 1.00 0.00 C ATOM 166 C TRP A 11 6.420 -1.671 0.553 1.00 0.00 C ATOM 167 O TRP A 11 6.563 -0.620 -0.054 1.00 0.00 O ATOM 168 CB TRP A 11 7.721 -3.772 0.335 1.00 0.00 C ATOM 169 CG TRP A 11 8.257 -3.512 -1.013 1.00 0.00 C ATOM 170 CD1 TRP A 11 9.558 -3.401 -1.281 1.00 0.00 C ATOM 171 CD2 TRP A 11 7.542 -3.309 -2.261 1.00 0.00 C ATOM 172 NE1 TRP A 11 9.708 -3.113 -2.628 1.00 0.00 N ATOM 173 CE2 TRP A 11 8.488 -3.063 -3.277 1.00 0.00 C ATOM 174 CE3 TRP A 11 6.178 -3.313 -2.604 1.00 0.00 C ATOM 175 CZ2 TRP A 11 8.098 -2.826 -4.595 1.00 0.00 C ATOM 176 CZ3 TRP A 11 5.780 -3.080 -3.929 1.00 0.00 C ATOM 177 CH2 TRP A 11 6.740 -2.837 -4.923 1.00 0.00 C ATOM 0 HA TRP A 11 8.512 -1.825 0.917 1.00 0.00 H new ATOM 0 HB2 TRP A 11 8.369 -4.463 0.874 1.00 0.00 H new ATOM 0 HB3 TRP A 11 6.739 -4.240 0.269 1.00 0.00 H new ATOM 0 HD1 TRP A 11 10.361 -3.516 -0.568 1.00 0.00 H new ATOM 0 HE1 TRP A 11 10.607 -2.957 -3.084 1.00 0.00 H new ATOM 0 HE3 TRP A 11 5.433 -3.496 -1.844 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 8.840 -2.635 -5.356 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 4.731 -3.088 -4.185 1.00 0.00 H new ATOM 0 HH2 TRP A 11 6.429 -2.658 -5.942 1.00 0.00 H new ATOM 188 N ALA A 12 5.232 -2.199 0.770 1.00 0.00 N ATOM 189 CA ALA A 12 4.042 -1.525 0.282 1.00 0.00 C ATOM 190 C ALA A 12 3.701 -0.263 1.061 1.00 0.00 C ATOM 191 O ALA A 12 3.141 0.672 0.506 1.00 0.00 O ATOM 192 CB ALA A 12 2.857 -2.456 0.298 1.00 0.00 C ATOM 0 H ALA A 12 5.064 -3.073 1.269 1.00 0.00 H new ATOM 0 HA ALA A 12 4.269 -1.224 -0.741 1.00 0.00 H new ATOM 0 HB1 ALA A 12 1.976 -1.930 -0.071 1.00 0.00 H new ATOM 0 HB2 ALA A 12 3.061 -3.316 -0.340 1.00 0.00 H new ATOM 0 HB3 ALA A 12 2.675 -2.796 1.317 1.00 0.00 H new ATOM 198 N THR A 13 3.980 -0.257 2.360 1.00 0.00 N ATOM 199 CA THR A 13 3.601 0.889 3.179 1.00 0.00 C ATOM 200 C THR A 13 4.242 2.157 2.672 1.00 0.00 C ATOM 201 O THR A 13 3.547 3.144 2.475 1.00 0.00 O ATOM 202 CB THR A 13 3.975 0.672 4.657 1.00 0.00 C ATOM 203 OG1 THR A 13 3.242 -0.427 5.178 1.00 0.00 O ATOM 204 CG2 THR A 13 3.650 1.933 5.472 1.00 0.00 C ATOM 0 H THR A 13 4.454 -1.010 2.858 1.00 0.00 H new ATOM 0 HA THR A 13 2.518 0.989 3.106 1.00 0.00 H new ATOM 0 HB THR A 13 5.043 0.465 4.726 1.00 0.00 H new ATOM 0 HG1 THR A 13 3.483 -0.565 6.118 1.00 0.00 H new ATOM 0 HG21 THR A 13 3.918 1.770 6.516 1.00 0.00 H new ATOM 0 HG22 THR A 13 4.217 2.777 5.079 1.00 0.00 H new ATOM 0 HG23 THR A 13 2.584 2.148 5.400 1.00 0.00 H new ATOM 212 N TRP A 14 5.547 2.117 2.430 1.00 0.00 N ATOM 213 CA TRP A 14 6.239 3.289 1.919 1.00 0.00 C ATOM 214 C TRP A 14 5.807 3.557 0.454 1.00 0.00 C ATOM 215 O TRP A 14 5.632 4.714 0.070 1.00 0.00 O ATOM 216 CB TRP A 14 7.770 3.111 2.083 1.00 0.00 C ATOM 217 CG TRP A 14 8.415 3.241 0.755 1.00 0.00 C ATOM 218 CD1 TRP A 14 8.678 4.397 0.109 1.00 0.00 C ATOM 219 CD2 TRP A 14 8.806 2.180 -0.120 1.00 0.00 C ATOM 220 NE1 TRP A 14 9.178 4.093 -1.139 1.00 0.00 N ATOM 221 CE2 TRP A 14 9.277 2.732 -1.319 1.00 0.00 C ATOM 222 CE3 TRP A 14 8.786 0.795 0.016 1.00 0.00 C ATOM 223 CZ2 TRP A 14 9.699 1.928 -2.356 1.00 0.00 C ATOM 224 CZ3 TRP A 14 9.216 -0.018 -1.026 1.00 0.00 C ATOM 225 CH2 TRP A 14 9.665 0.546 -2.211 1.00 0.00 C ATOM 0 H TRP A 14 6.138 1.299 2.577 1.00 0.00 H new ATOM 0 HA TRP A 14 5.964 4.173 2.495 1.00 0.00 H new ATOM 0 HB2 TRP A 14 8.165 3.861 2.769 1.00 0.00 H new ATOM 0 HB3 TRP A 14 7.992 2.135 2.515 1.00 0.00 H new ATOM 0 HD1 TRP A 14 8.523 5.391 0.503 1.00 0.00 H new ATOM 0 HE1 TRP A 14 9.441 4.787 -1.839 1.00 0.00 H new ATOM 0 HE3 TRP A 14 8.435 0.350 0.935 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 10.054 2.369 -3.276 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 9.200 -1.092 -0.913 1.00 0.00 H new ATOM 0 HH2 TRP A 14 9.989 -0.089 -3.022 1.00 0.00 H new ATOM 236 N GLU A 15 5.638 2.487 -0.359 1.00 0.00 N ATOM 237 CA GLU A 15 5.233 2.644 -1.763 1.00 0.00 C ATOM 238 C GLU A 15 3.911 3.396 -1.875 1.00 0.00 C ATOM 239 O GLU A 15 3.770 4.336 -2.659 1.00 0.00 O ATOM 240 CB GLU A 15 4.999 1.250 -2.345 1.00 0.00 C ATOM 241 CG GLU A 15 6.309 0.549 -2.655 1.00 0.00 C ATOM 242 CD GLU A 15 6.803 0.943 -4.048 1.00 0.00 C ATOM 243 OE1 GLU A 15 7.385 2.007 -4.173 1.00 0.00 O ATOM 244 OE2 GLU A 15 6.578 0.180 -4.972 1.00 0.00 O ATOM 0 H GLU A 15 5.776 1.520 -0.065 1.00 0.00 H new ATOM 0 HA GLU A 15 6.013 3.195 -2.288 1.00 0.00 H new ATOM 0 HB2 GLU A 15 4.423 0.652 -1.639 1.00 0.00 H new ATOM 0 HB3 GLU A 15 4.404 1.330 -3.255 1.00 0.00 H new ATOM 0 HG2 GLU A 15 7.057 0.814 -1.908 1.00 0.00 H new ATOM 0 HG3 GLU A 15 6.173 -0.531 -2.601 1.00 0.00 H new ATOM 251 N ILE A 16 2.965 2.958 -1.078 1.00 0.00 N ATOM 252 CA ILE A 16 1.632 3.541 -1.030 1.00 0.00 C ATOM 253 C ILE A 16 1.708 4.922 -0.411 1.00 0.00 C ATOM 254 O ILE A 16 1.094 5.869 -0.890 1.00 0.00 O ATOM 255 CB ILE A 16 0.780 2.566 -0.217 1.00 0.00 C ATOM 256 CG1 ILE A 16 0.806 1.240 -0.987 1.00 0.00 C ATOM 257 CG2 ILE A 16 -0.672 3.062 -0.047 1.00 0.00 C ATOM 258 CD1 ILE A 16 0.108 0.162 -0.184 1.00 0.00 C ATOM 0 H ILE A 16 3.094 2.177 -0.434 1.00 0.00 H new ATOM 0 HA ILE A 16 1.188 3.679 -2.016 1.00 0.00 H new ATOM 0 HB ILE A 16 1.180 2.463 0.792 1.00 0.00 H new ATOM 0 HG12 ILE A 16 0.315 1.361 -1.953 1.00 0.00 H new ATOM 0 HG13 ILE A 16 1.836 0.946 -1.187 1.00 0.00 H new ATOM 0 HG21 ILE A 16 -1.238 2.336 0.537 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -0.670 4.022 0.470 1.00 0.00 H new ATOM 0 HG23 ILE A 16 -1.134 3.178 -1.027 1.00 0.00 H new ATOM 0 HD11 ILE A 16 0.131 -0.777 -0.738 1.00 0.00 H new ATOM 0 HD12 ILE A 16 0.617 0.032 0.771 1.00 0.00 H new ATOM 0 HD13 ILE A 16 -0.927 0.453 -0.006 1.00 0.00 H new ATOM 270 N PHE A 17 2.502 5.027 0.637 1.00 0.00 N ATOM 271 CA PHE A 17 2.700 6.309 1.315 1.00 0.00 C ATOM 272 C PHE A 17 3.378 7.334 0.397 1.00 0.00 C ATOM 273 O PHE A 17 3.301 8.537 0.647 1.00 0.00 O ATOM 274 CB PHE A 17 3.573 6.122 2.561 1.00 0.00 C ATOM 275 CG PHE A 17 2.749 6.156 3.833 1.00 0.00 C ATOM 276 CD1 PHE A 17 1.672 7.051 3.982 1.00 0.00 C ATOM 277 CD2 PHE A 17 3.077 5.285 4.878 1.00 0.00 C ATOM 278 CE1 PHE A 17 0.936 7.060 5.172 1.00 0.00 C ATOM 279 CE2 PHE A 17 2.338 5.296 6.061 1.00 0.00 C ATOM 280 CZ PHE A 17 1.267 6.183 6.212 1.00 0.00 C ATOM 0 H PHE A 17 3.022 4.248 1.042 1.00 0.00 H new ATOM 0 HA PHE A 17 1.714 6.680 1.595 1.00 0.00 H new ATOM 0 HB2 PHE A 17 4.102 5.171 2.495 1.00 0.00 H new ATOM 0 HB3 PHE A 17 4.330 6.906 2.596 1.00 0.00 H new ATOM 0 HD1 PHE A 17 1.415 7.728 3.181 1.00 0.00 H new ATOM 0 HD2 PHE A 17 3.906 4.601 4.768 1.00 0.00 H new ATOM 0 HE1 PHE A 17 0.110 7.746 5.289 1.00 0.00 H new ATOM 0 HE2 PHE A 17 2.593 4.618 6.862 1.00 0.00 H new ATOM 0 HZ PHE A 17 0.697 6.191 7.129 1.00 0.00 H new ATOM 290 N ASN A 18 4.041 6.850 -0.655 1.00 0.00 N ATOM 291 CA ASN A 18 4.734 7.735 -1.593 1.00 0.00 C ATOM 292 C ASN A 18 3.761 8.308 -2.614 1.00 0.00 C ATOM 293 O ASN A 18 4.172 8.871 -3.633 1.00 0.00 O ATOM 294 CB ASN A 18 5.864 6.977 -2.307 1.00 0.00 C ATOM 295 CG ASN A 18 7.102 6.897 -1.416 1.00 0.00 C ATOM 296 OD1 ASN A 18 7.026 7.130 -0.207 1.00 0.00 O ATOM 297 ND2 ASN A 18 8.251 6.588 -1.947 1.00 0.00 N ATOM 0 H ASN A 18 4.113 5.857 -0.878 1.00 0.00 H new ATOM 0 HA ASN A 18 5.166 8.561 -1.027 1.00 0.00 H new ATOM 0 HB2 ASN A 18 5.529 5.972 -2.565 1.00 0.00 H new ATOM 0 HB3 ASN A 18 6.113 7.480 -3.241 1.00 0.00 H new ATOM 0 HD21 ASN A 18 9.086 6.539 -1.363 1.00 0.00 H new ATOM 0 HD22 ASN A 18 8.316 6.395 -2.947 1.00 0.00 H new ATOM 304 N LEU A 19 2.469 8.175 -2.328 1.00 0.00 N ATOM 305 CA LEU A 19 1.450 8.692 -3.212 1.00 0.00 C ATOM 306 C LEU A 19 1.168 10.132 -2.862 1.00 0.00 C ATOM 307 O LEU A 19 0.879 10.447 -1.705 1.00 0.00 O ATOM 308 CB LEU A 19 0.182 7.855 -3.106 1.00 0.00 C ATOM 309 CG LEU A 19 0.390 6.500 -3.799 1.00 0.00 C ATOM 310 CD1 LEU A 19 -0.947 5.827 -4.061 1.00 0.00 C ATOM 311 CD2 LEU A 19 1.094 6.686 -5.130 1.00 0.00 C ATOM 0 H LEU A 19 2.112 7.714 -1.491 1.00 0.00 H new ATOM 0 HA LEU A 19 1.804 8.639 -4.242 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -0.076 7.701 -2.058 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -0.653 8.384 -3.566 1.00 0.00 H new ATOM 0 HG LEU A 19 0.998 5.881 -3.139 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -0.782 4.868 -4.552 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -1.465 5.666 -3.115 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -1.555 6.464 -4.703 1.00 0.00 H new ATOM 0 HD21 LEU A 19 1.233 5.716 -5.607 1.00 0.00 H new ATOM 0 HD22 LEU A 19 0.490 7.324 -5.775 1.00 0.00 H new ATOM 0 HD23 LEU A 19 2.066 7.152 -4.966 1.00 0.00 H new ATOM 323 N PRO A 20 1.293 11.024 -3.815 1.00 0.00 N ATOM 324 CA PRO A 20 1.099 12.456 -3.553 1.00 0.00 C ATOM 325 C PRO A 20 -0.348 12.889 -3.288 1.00 0.00 C ATOM 326 O PRO A 20 -0.583 14.091 -3.127 1.00 0.00 O ATOM 327 CB PRO A 20 1.655 13.175 -4.796 1.00 0.00 C ATOM 328 CG PRO A 20 2.148 12.118 -5.733 1.00 0.00 C ATOM 329 CD PRO A 20 1.635 10.774 -5.227 1.00 0.00 C ATOM 0 HA PRO A 20 1.612 12.713 -2.627 1.00 0.00 H new ATOM 0 HB2 PRO A 20 0.881 13.779 -5.270 1.00 0.00 H new ATOM 0 HB3 PRO A 20 2.463 13.852 -4.520 1.00 0.00 H new ATOM 0 HG2 PRO A 20 1.791 12.307 -6.745 1.00 0.00 H new ATOM 0 HG3 PRO A 20 3.237 12.121 -5.774 1.00 0.00 H new ATOM 0 HD2 PRO A 20 0.766 10.441 -5.794 1.00 0.00 H new ATOM 0 HD3 PRO A 20 2.394 9.997 -5.321 1.00 0.00 H new ATOM 337 N ASN A 21 -1.324 11.962 -3.259 1.00 0.00 N ATOM 338 CA ASN A 21 -2.703 12.381 -3.034 1.00 0.00 C ATOM 339 C ASN A 21 -3.353 11.620 -1.885 1.00 0.00 C ATOM 340 O ASN A 21 -4.451 11.976 -1.464 1.00 0.00 O ATOM 341 CB ASN A 21 -3.510 12.185 -4.320 1.00 0.00 C ATOM 342 CG ASN A 21 -2.848 12.918 -5.487 1.00 0.00 C ATOM 343 OD1 ASN A 21 -2.440 14.071 -5.353 1.00 0.00 O ATOM 344 ND2 ASN A 21 -2.720 12.313 -6.635 1.00 0.00 N ATOM 0 H ASN A 21 -1.185 10.959 -3.384 1.00 0.00 H new ATOM 0 HA ASN A 21 -2.693 13.435 -2.757 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -3.588 11.122 -4.548 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -4.525 12.556 -4.179 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -2.282 12.796 -7.420 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -3.058 11.357 -6.748 1.00 0.00 H new ATOM 351 N LEU A 22 -2.681 10.590 -1.364 1.00 0.00 N ATOM 352 CA LEU A 22 -3.238 9.818 -0.258 1.00 0.00 C ATOM 353 C LEU A 22 -3.246 10.590 1.046 1.00 0.00 C ATOM 354 O LEU A 22 -2.519 11.570 1.227 1.00 0.00 O ATOM 355 CB LEU A 22 -2.418 8.564 0.014 1.00 0.00 C ATOM 356 CG LEU A 22 -2.492 7.555 -1.129 1.00 0.00 C ATOM 357 CD1 LEU A 22 -1.741 6.281 -0.712 1.00 0.00 C ATOM 358 CD2 LEU A 22 -3.945 7.197 -1.407 1.00 0.00 C ATOM 0 H LEU A 22 -1.765 10.277 -1.686 1.00 0.00 H new ATOM 0 HA LEU A 22 -4.255 9.579 -0.570 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -1.378 8.844 0.180 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -2.772 8.095 0.932 1.00 0.00 H new ATOM 0 HG LEU A 22 -2.046 7.986 -2.025 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -1.786 5.551 -1.520 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -0.700 6.525 -0.501 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -2.204 5.862 0.182 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -3.992 6.477 -2.224 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -4.390 6.761 -0.512 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -4.495 8.096 -1.684 1.00 0.00 H new ATOM 370 N ASN A 23 -4.037 10.060 1.970 1.00 0.00 N ATOM 371 CA ASN A 23 -4.138 10.583 3.316 1.00 0.00 C ATOM 372 C ASN A 23 -3.882 9.415 4.269 1.00 0.00 C ATOM 373 O ASN A 23 -3.997 8.252 3.868 1.00 0.00 O ATOM 374 CB ASN A 23 -5.523 11.199 3.552 1.00 0.00 C ATOM 375 CG ASN A 23 -6.613 10.233 3.104 1.00 0.00 C ATOM 376 OD1 ASN A 23 -6.746 9.156 3.668 1.00 0.00 O ATOM 377 ND2 ASN A 23 -7.395 10.554 2.113 1.00 0.00 N ATOM 0 H ASN A 23 -4.630 9.248 1.799 1.00 0.00 H new ATOM 0 HA ASN A 23 -3.409 11.376 3.483 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -5.648 11.435 4.609 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -5.610 12.137 3.003 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -8.121 9.906 1.806 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -7.282 11.453 1.645 1.00 0.00 H new ATOM 384 N GLY A 24 -3.514 9.719 5.508 1.00 0.00 N ATOM 385 CA GLY A 24 -3.217 8.683 6.498 1.00 0.00 C ATOM 386 C GLY A 24 -4.295 7.595 6.551 1.00 0.00 C ATOM 387 O GLY A 24 -4.004 6.456 6.909 1.00 0.00 O ATOM 0 H GLY A 24 -3.413 10.673 5.854 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -2.256 8.226 6.264 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -3.120 9.142 7.482 1.00 0.00 H new ATOM 391 N VAL A 25 -5.533 7.951 6.200 1.00 0.00 N ATOM 392 CA VAL A 25 -6.634 6.989 6.226 1.00 0.00 C ATOM 393 C VAL A 25 -6.540 5.998 5.063 1.00 0.00 C ATOM 394 O VAL A 25 -6.625 4.787 5.273 1.00 0.00 O ATOM 395 CB VAL A 25 -7.982 7.726 6.176 1.00 0.00 C ATOM 396 CG1 VAL A 25 -9.130 6.711 6.243 1.00 0.00 C ATOM 397 CG2 VAL A 25 -8.078 8.685 7.371 1.00 0.00 C ATOM 0 H VAL A 25 -5.795 8.889 5.897 1.00 0.00 H new ATOM 0 HA VAL A 25 -6.562 6.426 7.157 1.00 0.00 H new ATOM 0 HB VAL A 25 -8.054 8.289 5.245 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -10.084 7.238 6.207 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -9.061 6.027 5.397 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -9.062 6.146 7.173 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -9.033 9.210 7.340 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -8.006 8.118 8.299 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -7.264 9.408 7.323 1.00 0.00 H new ATOM 407 N GLN A 26 -6.379 6.518 3.840 1.00 0.00 N ATOM 408 CA GLN A 26 -6.297 5.676 2.657 1.00 0.00 C ATOM 409 C GLN A 26 -5.040 4.832 2.664 1.00 0.00 C ATOM 410 O GLN A 26 -5.096 3.635 2.383 1.00 0.00 O ATOM 411 CB GLN A 26 -6.346 6.559 1.414 1.00 0.00 C ATOM 412 CG GLN A 26 -7.736 7.201 1.321 1.00 0.00 C ATOM 413 CD GLN A 26 -7.866 8.065 0.071 1.00 0.00 C ATOM 414 OE1 GLN A 26 -8.832 8.814 -0.064 1.00 0.00 O ATOM 415 NE2 GLN A 26 -6.965 7.996 -0.866 1.00 0.00 N ATOM 0 H GLN A 26 -6.304 7.518 3.652 1.00 0.00 H new ATOM 0 HA GLN A 26 -7.144 4.990 2.653 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -5.577 7.329 1.467 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -6.143 5.967 0.522 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -8.498 6.422 1.308 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -7.918 7.810 2.207 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -6.163 7.376 -0.757 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -7.061 8.562 -1.709 1.00 0.00 H new ATOM 424 N VAL A 27 -3.913 5.447 3.006 1.00 0.00 N ATOM 425 CA VAL A 27 -2.656 4.716 3.054 1.00 0.00 C ATOM 426 C VAL A 27 -2.770 3.572 4.047 1.00 0.00 C ATOM 427 O VAL A 27 -2.456 2.425 3.726 1.00 0.00 O ATOM 428 CB VAL A 27 -1.510 5.644 3.470 1.00 0.00 C ATOM 429 CG1 VAL A 27 -0.197 4.854 3.443 1.00 0.00 C ATOM 430 CG2 VAL A 27 -1.425 6.822 2.496 1.00 0.00 C ATOM 0 H VAL A 27 -3.845 6.435 3.250 1.00 0.00 H new ATOM 0 HA VAL A 27 -2.443 4.321 2.061 1.00 0.00 H new ATOM 0 HB VAL A 27 -1.688 6.026 4.475 1.00 0.00 H new ATOM 0 HG11 VAL A 27 0.626 5.505 3.738 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -0.262 4.016 4.137 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -0.019 4.478 2.435 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -0.609 7.481 2.793 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -1.241 6.449 1.489 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -2.364 7.376 2.512 1.00 0.00 H new ATOM 440 N LYS A 28 -3.259 3.900 5.241 1.00 0.00 N ATOM 441 CA LYS A 28 -3.450 2.905 6.284 1.00 0.00 C ATOM 442 C LYS A 28 -4.361 1.800 5.776 1.00 0.00 C ATOM 443 O LYS A 28 -4.175 0.645 6.116 1.00 0.00 O ATOM 444 CB LYS A 28 -4.056 3.542 7.537 1.00 0.00 C ATOM 445 CG LYS A 28 -4.086 2.499 8.657 1.00 0.00 C ATOM 446 CD LYS A 28 -4.743 3.080 9.909 1.00 0.00 C ATOM 447 CE LYS A 28 -4.669 2.042 11.027 1.00 0.00 C ATOM 448 NZ LYS A 28 -5.676 0.969 10.774 1.00 0.00 N ATOM 0 H LYS A 28 -3.529 4.847 5.506 1.00 0.00 H new ATOM 0 HA LYS A 28 -2.479 2.485 6.546 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -3.467 4.407 7.843 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -5.064 3.900 7.328 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -4.635 1.617 8.327 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -3.071 2.175 8.888 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -4.237 3.997 10.211 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -5.781 3.342 9.704 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -3.668 1.613 11.074 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -4.859 2.515 11.991 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -5.898 0.483 11.667 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -6.543 1.391 10.385 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -5.290 0.284 10.094 1.00 0.00 H new ATOM 462 N ALA A 29 -5.341 2.178 4.958 1.00 0.00 N ATOM 463 CA ALA A 29 -6.288 1.229 4.397 1.00 0.00 C ATOM 464 C ALA A 29 -5.586 0.227 3.498 1.00 0.00 C ATOM 465 O ALA A 29 -5.920 -0.960 3.497 1.00 0.00 O ATOM 466 CB ALA A 29 -7.337 1.978 3.580 1.00 0.00 C ATOM 0 H ALA A 29 -5.497 3.144 4.670 1.00 0.00 H new ATOM 0 HA ALA A 29 -6.761 0.692 5.219 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -8.047 1.266 3.159 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -7.866 2.681 4.224 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -6.848 2.523 2.772 1.00 0.00 H new ATOM 472 N PHE A 30 -4.610 0.710 2.727 1.00 0.00 N ATOM 473 CA PHE A 30 -3.882 -0.144 1.837 1.00 0.00 C ATOM 474 C PHE A 30 -2.950 -1.017 2.640 1.00 0.00 C ATOM 475 O PHE A 30 -2.853 -2.219 2.413 1.00 0.00 O ATOM 476 CB PHE A 30 -3.169 0.720 0.804 1.00 0.00 C ATOM 477 CG PHE A 30 -4.238 1.459 0.024 1.00 0.00 C ATOM 478 CD1 PHE A 30 -5.297 0.737 -0.545 1.00 0.00 C ATOM 479 CD2 PHE A 30 -4.211 2.856 -0.094 1.00 0.00 C ATOM 480 CE1 PHE A 30 -6.310 1.401 -1.219 1.00 0.00 C ATOM 481 CE2 PHE A 30 -5.233 3.513 -0.766 1.00 0.00 C ATOM 482 CZ PHE A 30 -6.281 2.783 -1.327 1.00 0.00 C ATOM 0 H PHE A 30 -4.319 1.688 2.713 1.00 0.00 H new ATOM 0 HA PHE A 30 -4.545 -0.815 1.291 1.00 0.00 H new ATOM 0 HB2 PHE A 30 -2.493 1.423 1.291 1.00 0.00 H new ATOM 0 HB3 PHE A 30 -2.564 0.104 0.139 1.00 0.00 H new ATOM 0 HD1 PHE A 30 -5.323 -0.339 -0.458 1.00 0.00 H new ATOM 0 HD2 PHE A 30 -3.397 3.420 0.337 1.00 0.00 H new ATOM 0 HE1 PHE A 30 -7.122 0.842 -1.660 1.00 0.00 H new ATOM 0 HE2 PHE A 30 -5.217 4.589 -0.854 1.00 0.00 H new ATOM 0 HZ PHE A 30 -7.075 3.297 -1.849 1.00 0.00 H new ATOM 492 N ILE A 31 -2.324 -0.404 3.628 1.00 0.00 N ATOM 493 CA ILE A 31 -1.450 -1.117 4.537 1.00 0.00 C ATOM 494 C ILE A 31 -2.279 -2.077 5.389 1.00 0.00 C ATOM 495 O ILE A 31 -1.830 -3.172 5.729 1.00 0.00 O ATOM 496 CB ILE A 31 -0.653 -0.112 5.358 1.00 0.00 C ATOM 497 CG1 ILE A 31 0.275 0.626 4.382 1.00 0.00 C ATOM 498 CG2 ILE A 31 0.189 -0.825 6.429 1.00 0.00 C ATOM 499 CD1 ILE A 31 0.437 2.072 4.807 1.00 0.00 C ATOM 0 H ILE A 31 -2.407 0.594 3.821 1.00 0.00 H new ATOM 0 HA ILE A 31 -0.728 -1.725 3.992 1.00 0.00 H new ATOM 0 HB ILE A 31 -1.326 0.576 5.870 1.00 0.00 H new ATOM 0 HG12 ILE A 31 1.248 0.136 4.353 1.00 0.00 H new ATOM 0 HG13 ILE A 31 -0.135 0.579 3.373 1.00 0.00 H new ATOM 0 HG21 ILE A 31 0.749 -0.087 7.002 1.00 0.00 H new ATOM 0 HG22 ILE A 31 -0.468 -1.381 7.098 1.00 0.00 H new ATOM 0 HG23 ILE A 31 0.883 -1.513 5.947 1.00 0.00 H new ATOM 0 HD11 ILE A 31 1.097 2.585 4.108 1.00 0.00 H new ATOM 0 HD12 ILE A 31 -0.537 2.561 4.812 1.00 0.00 H new ATOM 0 HD13 ILE A 31 0.868 2.111 5.808 1.00 0.00 H new ATOM 511 N ASP A 32 -3.515 -1.680 5.698 1.00 0.00 N ATOM 512 CA ASP A 32 -4.403 -2.564 6.461 1.00 0.00 C ATOM 513 C ASP A 32 -4.594 -3.850 5.661 1.00 0.00 C ATOM 514 O ASP A 32 -4.710 -4.936 6.220 1.00 0.00 O ATOM 515 CB ASP A 32 -5.770 -1.904 6.731 1.00 0.00 C ATOM 516 CG ASP A 32 -5.680 -0.845 7.841 1.00 0.00 C ATOM 517 OD1 ASP A 32 -4.805 -0.950 8.690 1.00 0.00 O ATOM 518 OD2 ASP A 32 -6.497 0.062 7.826 1.00 0.00 O ATOM 0 H ASP A 32 -3.917 -0.779 5.441 1.00 0.00 H new ATOM 0 HA ASP A 32 -3.950 -2.774 7.430 1.00 0.00 H new ATOM 0 HB2 ASP A 32 -6.138 -1.441 5.815 1.00 0.00 H new ATOM 0 HB3 ASP A 32 -6.493 -2.668 7.015 1.00 0.00 H new ATOM 523 N SER A 33 -4.598 -3.703 4.336 1.00 0.00 N ATOM 524 CA SER A 33 -4.729 -4.840 3.432 1.00 0.00 C ATOM 525 C SER A 33 -3.399 -5.609 3.337 1.00 0.00 C ATOM 526 O SER A 33 -3.386 -6.806 3.049 1.00 0.00 O ATOM 527 CB SER A 33 -5.163 -4.357 2.048 1.00 0.00 C ATOM 528 OG SER A 33 -6.345 -3.576 2.170 1.00 0.00 O ATOM 0 H SER A 33 -4.511 -2.802 3.866 1.00 0.00 H new ATOM 0 HA SER A 33 -5.488 -5.516 3.826 1.00 0.00 H new ATOM 0 HB2 SER A 33 -4.369 -3.766 1.591 1.00 0.00 H new ATOM 0 HB3 SER A 33 -5.343 -5.209 1.393 1.00 0.00 H new ATOM 0 HG SER A 33 -6.125 -2.710 2.573 1.00 0.00 H new ATOM 534 N LEU A 34 -2.281 -4.898 3.567 1.00 0.00 N ATOM 535 CA LEU A 34 -0.937 -5.507 3.494 1.00 0.00 C ATOM 536 C LEU A 34 -0.817 -6.678 4.468 1.00 0.00 C ATOM 537 O LEU A 34 -0.410 -7.775 4.096 1.00 0.00 O ATOM 538 CB LEU A 34 0.154 -4.474 3.884 1.00 0.00 C ATOM 539 CG LEU A 34 1.001 -4.032 2.698 1.00 0.00 C ATOM 540 CD1 LEU A 34 1.537 -5.256 1.958 1.00 0.00 C ATOM 541 CD2 LEU A 34 0.144 -3.148 1.793 1.00 0.00 C ATOM 0 H LEU A 34 -2.279 -3.906 3.804 1.00 0.00 H new ATOM 0 HA LEU A 34 -0.797 -5.847 2.468 1.00 0.00 H new ATOM 0 HB2 LEU A 34 -0.322 -3.601 4.330 1.00 0.00 H new ATOM 0 HB3 LEU A 34 0.802 -4.907 4.646 1.00 0.00 H new ATOM 0 HG LEU A 34 1.863 -3.455 3.033 1.00 0.00 H new ATOM 0 HD11 LEU A 34 2.142 -4.933 1.111 1.00 0.00 H new ATOM 0 HD12 LEU A 34 2.149 -5.851 2.635 1.00 0.00 H new ATOM 0 HD13 LEU A 34 0.703 -5.859 1.599 1.00 0.00 H new ATOM 0 HD21 LEU A 34 0.735 -2.822 0.937 1.00 0.00 H new ATOM 0 HD22 LEU A 34 -0.719 -3.714 1.443 1.00 0.00 H new ATOM 0 HD23 LEU A 34 -0.196 -2.276 2.352 1.00 0.00 H new ATOM 553 N ARG A 35 -1.175 -6.417 5.719 1.00 0.00 N ATOM 554 CA ARG A 35 -1.118 -7.434 6.772 1.00 0.00 C ATOM 555 C ARG A 35 -2.108 -8.552 6.466 1.00 0.00 C ATOM 556 O ARG A 35 -1.827 -9.728 6.702 1.00 0.00 O ATOM 557 CB ARG A 35 -1.419 -6.789 8.133 1.00 0.00 C ATOM 558 CG ARG A 35 -2.780 -6.092 8.077 1.00 0.00 C ATOM 559 CD ARG A 35 -2.934 -5.114 9.242 1.00 0.00 C ATOM 560 NE ARG A 35 -4.268 -4.513 9.215 1.00 0.00 N ATOM 561 CZ ARG A 35 -5.370 -5.251 9.324 1.00 0.00 C ATOM 562 NH1 ARG A 35 -5.495 -6.103 10.302 1.00 0.00 N ATOM 563 NH2 ARG A 35 -6.323 -5.125 8.448 1.00 0.00 N ATOM 0 H ARG A 35 -1.510 -5.507 6.034 1.00 0.00 H new ATOM 0 HA ARG A 35 -0.117 -7.865 6.810 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -1.419 -7.548 8.915 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -0.640 -6.070 8.387 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -2.883 -5.559 7.132 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -3.577 -6.835 8.112 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -2.779 -5.634 10.187 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -2.174 -4.336 9.178 1.00 0.00 H new ATOM 0 HE ARG A 35 -4.355 -3.502 9.110 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -4.747 -6.206 10.987 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -6.341 -6.667 10.382 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -6.225 -4.462 7.679 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -7.169 -5.690 8.530 1.00 0.00 H new ATOM 577 N ASP A 36 -3.252 -8.164 5.908 1.00 0.00 N ATOM 578 CA ASP A 36 -4.284 -9.119 5.527 1.00 0.00 C ATOM 579 C ASP A 36 -3.759 -10.028 4.417 1.00 0.00 C ATOM 580 O ASP A 36 -4.120 -11.203 4.328 1.00 0.00 O ATOM 581 CB ASP A 36 -5.535 -8.366 5.050 1.00 0.00 C ATOM 582 CG ASP A 36 -6.157 -7.531 6.183 1.00 0.00 C ATOM 583 OD1 ASP A 36 -5.866 -7.794 7.343 1.00 0.00 O ATOM 584 OD2 ASP A 36 -6.920 -6.632 5.869 1.00 0.00 O ATOM 0 H ASP A 36 -3.486 -7.191 5.710 1.00 0.00 H new ATOM 0 HA ASP A 36 -4.548 -9.731 6.389 1.00 0.00 H new ATOM 0 HB2 ASP A 36 -5.273 -7.713 4.217 1.00 0.00 H new ATOM 0 HB3 ASP A 36 -6.270 -9.079 4.677 1.00 0.00 H new ATOM 589 N ASP A 37 -2.885 -9.456 3.593 1.00 0.00 N ATOM 590 CA ASP A 37 -2.260 -10.174 2.488 1.00 0.00 C ATOM 591 C ASP A 37 -1.072 -9.377 1.958 1.00 0.00 C ATOM 592 O ASP A 37 -1.240 -8.393 1.233 1.00 0.00 O ATOM 593 CB ASP A 37 -3.263 -10.433 1.357 1.00 0.00 C ATOM 594 CG ASP A 37 -2.765 -11.572 0.457 1.00 0.00 C ATOM 595 OD1 ASP A 37 -1.592 -11.568 0.107 1.00 0.00 O ATOM 596 OD2 ASP A 37 -3.566 -12.428 0.125 1.00 0.00 O ATOM 0 H ASP A 37 -2.591 -8.483 3.673 1.00 0.00 H new ATOM 0 HA ASP A 37 -1.914 -11.138 2.861 1.00 0.00 H new ATOM 0 HB2 ASP A 37 -4.236 -10.690 1.776 1.00 0.00 H new ATOM 0 HB3 ASP A 37 -3.399 -9.527 0.767 1.00 0.00 H new ATOM 601 N PRO A 38 0.122 -9.782 2.316 1.00 0.00 N ATOM 602 CA PRO A 38 1.369 -9.099 1.882 1.00 0.00 C ATOM 603 C PRO A 38 1.680 -9.303 0.402 1.00 0.00 C ATOM 604 O PRO A 38 2.346 -8.468 -0.215 1.00 0.00 O ATOM 605 CB PRO A 38 2.460 -9.691 2.782 1.00 0.00 C ATOM 606 CG PRO A 38 1.795 -10.642 3.721 1.00 0.00 C ATOM 607 CD PRO A 38 0.417 -10.943 3.169 1.00 0.00 C ATOM 0 HA PRO A 38 1.284 -8.017 1.982 1.00 0.00 H new ATOM 0 HB2 PRO A 38 3.214 -10.205 2.185 1.00 0.00 H new ATOM 0 HB3 PRO A 38 2.973 -8.903 3.333 1.00 0.00 H new ATOM 0 HG2 PRO A 38 2.378 -11.558 3.815 1.00 0.00 H new ATOM 0 HG3 PRO A 38 1.722 -10.207 4.718 1.00 0.00 H new ATOM 0 HD2 PRO A 38 0.408 -11.872 2.598 1.00 0.00 H new ATOM 0 HD3 PRO A 38 -0.319 -11.052 3.966 1.00 0.00 H new ATOM 615 N SER A 39 1.179 -10.400 -0.166 1.00 0.00 N ATOM 616 CA SER A 39 1.395 -10.688 -1.583 1.00 0.00 C ATOM 617 C SER A 39 0.672 -9.648 -2.428 1.00 0.00 C ATOM 618 O SER A 39 1.087 -9.331 -3.544 1.00 0.00 O ATOM 619 CB SER A 39 0.875 -12.087 -1.927 1.00 0.00 C ATOM 620 OG SER A 39 1.339 -13.016 -0.956 1.00 0.00 O ATOM 0 H SER A 39 0.625 -11.099 0.329 1.00 0.00 H new ATOM 0 HA SER A 39 2.464 -10.651 -1.794 1.00 0.00 H new ATOM 0 HB2 SER A 39 -0.215 -12.086 -1.953 1.00 0.00 H new ATOM 0 HB3 SER A 39 1.217 -12.380 -2.919 1.00 0.00 H new ATOM 0 HG SER A 39 1.005 -13.911 -1.174 1.00 0.00 H new ATOM 626 N GLN A 40 -0.424 -9.135 -1.873 1.00 0.00 N ATOM 627 CA GLN A 40 -1.242 -8.141 -2.543 1.00 0.00 C ATOM 628 C GLN A 40 -0.615 -6.766 -2.522 1.00 0.00 C ATOM 629 O GLN A 40 -1.148 -5.869 -3.146 1.00 0.00 O ATOM 630 CB GLN A 40 -2.620 -8.053 -1.874 1.00 0.00 C ATOM 631 CG GLN A 40 -3.349 -9.394 -1.979 1.00 0.00 C ATOM 632 CD GLN A 40 -3.716 -9.702 -3.430 1.00 0.00 C ATOM 633 OE1 GLN A 40 -3.656 -10.856 -3.854 1.00 0.00 O ATOM 634 NE2 GLN A 40 -4.088 -8.737 -4.222 1.00 0.00 N ATOM 0 H GLN A 40 -0.765 -9.399 -0.949 1.00 0.00 H new ATOM 0 HA GLN A 40 -1.334 -8.462 -3.581 1.00 0.00 H new ATOM 0 HB2 GLN A 40 -2.506 -7.775 -0.826 1.00 0.00 H new ATOM 0 HB3 GLN A 40 -3.213 -7.271 -2.349 1.00 0.00 H new ATOM 0 HG2 GLN A 40 -2.716 -10.188 -1.583 1.00 0.00 H new ATOM 0 HG3 GLN A 40 -4.252 -9.371 -1.368 1.00 0.00 H new ATOM 0 HE21 GLN A 40 -4.138 -7.780 -3.872 1.00 0.00 H new ATOM 0 HE22 GLN A 40 -4.329 -8.938 -5.192 1.00 0.00 H new ATOM 643 N SER A 41 0.496 -6.597 -1.808 1.00 0.00 N ATOM 644 CA SER A 41 1.135 -5.289 -1.681 1.00 0.00 C ATOM 645 C SER A 41 1.103 -4.489 -2.976 1.00 0.00 C ATOM 646 O SER A 41 0.799 -3.303 -2.948 1.00 0.00 O ATOM 647 CB SER A 41 2.596 -5.494 -1.273 1.00 0.00 C ATOM 648 OG SER A 41 3.204 -6.426 -2.159 1.00 0.00 O ATOM 0 H SER A 41 0.972 -7.349 -1.309 1.00 0.00 H new ATOM 0 HA SER A 41 0.580 -4.726 -0.931 1.00 0.00 H new ATOM 0 HB2 SER A 41 3.131 -4.545 -1.302 1.00 0.00 H new ATOM 0 HB3 SER A 41 2.652 -5.860 -0.248 1.00 0.00 H new ATOM 0 HG SER A 41 3.094 -7.333 -1.806 1.00 0.00 H new ATOM 654 N ALA A 42 1.372 -5.136 -4.098 1.00 0.00 N ATOM 655 CA ALA A 42 1.348 -4.456 -5.382 1.00 0.00 C ATOM 656 C ALA A 42 -0.071 -4.019 -5.747 1.00 0.00 C ATOM 657 O ALA A 42 -0.277 -2.968 -6.350 1.00 0.00 O ATOM 658 CB ALA A 42 1.886 -5.392 -6.451 1.00 0.00 C ATOM 0 H ALA A 42 1.609 -6.127 -4.146 1.00 0.00 H new ATOM 0 HA ALA A 42 1.971 -3.564 -5.316 1.00 0.00 H new ATOM 0 HB1 ALA A 42 1.871 -4.888 -7.417 1.00 0.00 H new ATOM 0 HB2 ALA A 42 2.910 -5.675 -6.205 1.00 0.00 H new ATOM 0 HB3 ALA A 42 1.264 -6.286 -6.498 1.00 0.00 H new ATOM 664 N ASN A 43 -1.039 -4.841 -5.361 1.00 0.00 N ATOM 665 CA ASN A 43 -2.440 -4.565 -5.608 1.00 0.00 C ATOM 666 C ASN A 43 -2.901 -3.422 -4.713 1.00 0.00 C ATOM 667 O ASN A 43 -3.647 -2.552 -5.123 1.00 0.00 O ATOM 668 CB ASN A 43 -3.264 -5.819 -5.335 1.00 0.00 C ATOM 669 CG ASN A 43 -4.642 -5.727 -5.991 1.00 0.00 C ATOM 670 OD1 ASN A 43 -5.138 -4.636 -6.278 1.00 0.00 O ATOM 671 ND2 ASN A 43 -5.289 -6.825 -6.252 1.00 0.00 N ATOM 0 H ASN A 43 -0.870 -5.718 -4.868 1.00 0.00 H new ATOM 0 HA ASN A 43 -2.578 -4.274 -6.649 1.00 0.00 H new ATOM 0 HB2 ASN A 43 -2.736 -6.694 -5.713 1.00 0.00 H new ATOM 0 HB3 ASN A 43 -3.378 -5.956 -4.260 1.00 0.00 H new ATOM 0 HD21 ASN A 43 -6.207 -6.783 -6.694 1.00 0.00 H new ATOM 0 HD22 ASN A 43 -4.878 -7.728 -6.014 1.00 0.00 H new ATOM 678 N LEU A 44 -2.409 -3.451 -3.487 1.00 0.00 N ATOM 679 CA LEU A 44 -2.701 -2.441 -2.486 1.00 0.00 C ATOM 680 C LEU A 44 -2.122 -1.157 -2.993 1.00 0.00 C ATOM 681 O LEU A 44 -2.731 -0.099 -2.901 1.00 0.00 O ATOM 682 CB LEU A 44 -2.093 -2.904 -1.151 1.00 0.00 C ATOM 683 CG LEU A 44 -2.543 -4.354 -0.942 1.00 0.00 C ATOM 684 CD1 LEU A 44 -2.089 -4.929 0.372 1.00 0.00 C ATOM 685 CD2 LEU A 44 -4.044 -4.435 -1.028 1.00 0.00 C ATOM 0 H LEU A 44 -1.787 -4.187 -3.154 1.00 0.00 H new ATOM 0 HA LEU A 44 -3.766 -2.290 -2.312 1.00 0.00 H new ATOM 0 HB2 LEU A 44 -1.005 -2.836 -1.177 1.00 0.00 H new ATOM 0 HB3 LEU A 44 -2.433 -2.271 -0.331 1.00 0.00 H new ATOM 0 HG LEU A 44 -2.077 -4.945 -1.730 1.00 0.00 H new ATOM 0 HD11 LEU A 44 -2.439 -5.957 0.460 1.00 0.00 H new ATOM 0 HD12 LEU A 44 -1.000 -4.911 0.420 1.00 0.00 H new ATOM 0 HD13 LEU A 44 -2.498 -4.335 1.190 1.00 0.00 H new ATOM 0 HD21 LEU A 44 -4.362 -5.467 -0.879 1.00 0.00 H new ATOM 0 HD22 LEU A 44 -4.487 -3.804 -0.258 1.00 0.00 H new ATOM 0 HD23 LEU A 44 -4.371 -4.093 -2.010 1.00 0.00 H new ATOM 697 N LEU A 45 -0.970 -1.316 -3.623 1.00 0.00 N ATOM 698 CA LEU A 45 -0.294 -0.227 -4.282 1.00 0.00 C ATOM 699 C LEU A 45 -1.188 0.268 -5.398 1.00 0.00 C ATOM 700 O LEU A 45 -1.349 1.457 -5.614 1.00 0.00 O ATOM 701 CB LEU A 45 0.974 -0.755 -4.959 1.00 0.00 C ATOM 702 CG LEU A 45 2.241 -0.235 -4.334 1.00 0.00 C ATOM 703 CD1 LEU A 45 2.162 1.285 -4.123 1.00 0.00 C ATOM 704 CD2 LEU A 45 2.402 -1.025 -3.048 1.00 0.00 C ATOM 0 H LEU A 45 -0.481 -2.209 -3.688 1.00 0.00 H new ATOM 0 HA LEU A 45 -0.061 0.551 -3.555 1.00 0.00 H new ATOM 0 HB2 LEU A 45 0.975 -1.844 -4.915 1.00 0.00 H new ATOM 0 HB3 LEU A 45 0.957 -0.479 -6.013 1.00 0.00 H new ATOM 0 HG LEU A 45 3.117 -0.372 -4.968 1.00 0.00 H new ATOM 0 HD11 LEU A 45 3.089 1.638 -3.670 1.00 0.00 H new ATOM 0 HD12 LEU A 45 2.016 1.779 -5.084 1.00 0.00 H new ATOM 0 HD13 LEU A 45 1.325 1.518 -3.465 1.00 0.00 H new ATOM 0 HD21 LEU A 45 3.307 -0.702 -2.533 1.00 0.00 H new ATOM 0 HD22 LEU A 45 1.538 -0.854 -2.405 1.00 0.00 H new ATOM 0 HD23 LEU A 45 2.476 -2.087 -3.280 1.00 0.00 H new ATOM 716 N ALA A 46 -1.740 -0.713 -6.109 1.00 0.00 N ATOM 717 CA ALA A 46 -2.610 -0.468 -7.250 1.00 0.00 C ATOM 718 C ALA A 46 -3.837 0.288 -6.808 1.00 0.00 C ATOM 719 O ALA A 46 -4.232 1.289 -7.405 1.00 0.00 O ATOM 720 CB ALA A 46 -3.049 -1.807 -7.841 1.00 0.00 C ATOM 0 H ALA A 46 -1.594 -1.702 -5.907 1.00 0.00 H new ATOM 0 HA ALA A 46 -2.068 0.117 -7.993 1.00 0.00 H new ATOM 0 HB1 ALA A 46 -3.701 -1.631 -8.696 1.00 0.00 H new ATOM 0 HB2 ALA A 46 -2.172 -2.368 -8.163 1.00 0.00 H new ATOM 0 HB3 ALA A 46 -3.588 -2.379 -7.086 1.00 0.00 H new ATOM 726 N GLU A 47 -4.402 -0.203 -5.724 1.00 0.00 N ATOM 727 CA GLU A 47 -5.554 0.388 -5.123 1.00 0.00 C ATOM 728 C GLU A 47 -5.185 1.759 -4.604 1.00 0.00 C ATOM 729 O GLU A 47 -5.989 2.690 -4.605 1.00 0.00 O ATOM 730 CB GLU A 47 -5.977 -0.506 -3.983 1.00 0.00 C ATOM 731 CG GLU A 47 -6.629 -1.802 -4.502 1.00 0.00 C ATOM 732 CD GLU A 47 -7.730 -1.501 -5.524 1.00 0.00 C ATOM 733 OE1 GLU A 47 -8.634 -0.748 -5.198 1.00 0.00 O ATOM 734 OE2 GLU A 47 -7.650 -2.032 -6.620 1.00 0.00 O ATOM 0 H GLU A 47 -4.062 -1.033 -5.239 1.00 0.00 H new ATOM 0 HA GLU A 47 -6.369 0.493 -5.839 1.00 0.00 H new ATOM 0 HB2 GLU A 47 -5.110 -0.752 -3.370 1.00 0.00 H new ATOM 0 HB3 GLU A 47 -6.680 0.026 -3.342 1.00 0.00 H new ATOM 0 HG2 GLU A 47 -5.869 -2.436 -4.959 1.00 0.00 H new ATOM 0 HG3 GLU A 47 -7.049 -2.360 -3.666 1.00 0.00 H new ATOM 741 N ALA A 48 -3.937 1.857 -4.180 1.00 0.00 N ATOM 742 CA ALA A 48 -3.399 3.098 -3.676 1.00 0.00 C ATOM 743 C ALA A 48 -3.273 4.086 -4.810 1.00 0.00 C ATOM 744 O ALA A 48 -3.656 5.245 -4.677 1.00 0.00 O ATOM 745 CB ALA A 48 -2.024 2.860 -3.070 1.00 0.00 C ATOM 0 H ALA A 48 -3.275 1.081 -4.177 1.00 0.00 H new ATOM 0 HA ALA A 48 -4.068 3.492 -2.911 1.00 0.00 H new ATOM 0 HB1 ALA A 48 -1.625 3.801 -2.692 1.00 0.00 H new ATOM 0 HB2 ALA A 48 -2.106 2.146 -2.251 1.00 0.00 H new ATOM 0 HB3 ALA A 48 -1.354 2.462 -3.832 1.00 0.00 H new ATOM 751 N LYS A 49 -2.756 3.600 -5.943 1.00 0.00 N ATOM 752 CA LYS A 49 -2.606 4.439 -7.119 1.00 0.00 C ATOM 753 C LYS A 49 -3.985 4.912 -7.511 1.00 0.00 C ATOM 754 O LYS A 49 -4.179 6.051 -7.908 1.00 0.00 O ATOM 755 CB LYS A 49 -2.025 3.646 -8.302 1.00 0.00 C ATOM 756 CG LYS A 49 -0.631 3.055 -8.001 1.00 0.00 C ATOM 757 CD LYS A 49 0.158 3.942 -7.039 1.00 0.00 C ATOM 758 CE LYS A 49 1.585 3.403 -6.884 1.00 0.00 C ATOM 759 NZ LYS A 49 2.420 3.867 -8.029 1.00 0.00 N ATOM 0 H LYS A 49 -2.439 2.638 -6.063 1.00 0.00 H new ATOM 0 HA LYS A 49 -1.931 5.263 -6.888 1.00 0.00 H new ATOM 0 HB2 LYS A 49 -2.709 2.838 -8.562 1.00 0.00 H new ATOM 0 HB3 LYS A 49 -1.957 4.299 -9.172 1.00 0.00 H new ATOM 0 HG2 LYS A 49 -0.742 2.059 -7.571 1.00 0.00 H new ATOM 0 HG3 LYS A 49 -0.075 2.941 -8.931 1.00 0.00 H new ATOM 0 HD2 LYS A 49 0.185 4.965 -7.413 1.00 0.00 H new ATOM 0 HD3 LYS A 49 -0.337 3.971 -6.068 1.00 0.00 H new ATOM 0 HE2 LYS A 49 2.015 3.748 -5.944 1.00 0.00 H new ATOM 0 HE3 LYS A 49 1.572 2.314 -6.848 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 3.388 3.501 -7.924 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 2.013 3.517 -8.920 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 2.443 4.907 -8.043 1.00 0.00 H new ATOM 773 N LYS A 50 -4.939 3.998 -7.359 1.00 0.00 N ATOM 774 CA LYS A 50 -6.329 4.274 -7.670 1.00 0.00 C ATOM 775 C LYS A 50 -6.893 5.321 -6.727 1.00 0.00 C ATOM 776 O LYS A 50 -7.605 6.230 -7.157 1.00 0.00 O ATOM 777 CB LYS A 50 -7.146 2.978 -7.597 1.00 0.00 C ATOM 778 CG LYS A 50 -6.938 2.158 -8.874 1.00 0.00 C ATOM 779 CD LYS A 50 -7.393 0.716 -8.628 1.00 0.00 C ATOM 780 CE LYS A 50 -8.891 0.685 -8.305 1.00 0.00 C ATOM 781 NZ LYS A 50 -9.388 -0.717 -8.382 1.00 0.00 N ATOM 0 H LYS A 50 -4.767 3.052 -7.019 1.00 0.00 H new ATOM 0 HA LYS A 50 -6.391 4.670 -8.684 1.00 0.00 H new ATOM 0 HB2 LYS A 50 -6.843 2.395 -6.727 1.00 0.00 H new ATOM 0 HB3 LYS A 50 -8.203 3.211 -7.472 1.00 0.00 H new ATOM 0 HG2 LYS A 50 -7.504 2.595 -9.697 1.00 0.00 H new ATOM 0 HG3 LYS A 50 -5.888 2.176 -9.165 1.00 0.00 H new ATOM 0 HD2 LYS A 50 -7.190 0.107 -9.509 1.00 0.00 H new ATOM 0 HD3 LYS A 50 -6.826 0.283 -7.804 1.00 0.00 H new ATOM 0 HE2 LYS A 50 -9.067 1.090 -7.309 1.00 0.00 H new ATOM 0 HE3 LYS A 50 -9.438 1.315 -9.007 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 -10.342 -0.770 -7.970 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 -9.423 -1.019 -9.377 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 -8.747 -1.342 -7.853 1.00 0.00 H new ATOM 795 N LEU A 51 -6.552 5.205 -5.447 1.00 0.00 N ATOM 796 CA LEU A 51 -7.022 6.179 -4.466 1.00 0.00 C ATOM 797 C LEU A 51 -6.323 7.506 -4.692 1.00 0.00 C ATOM 798 O LEU A 51 -6.950 8.561 -4.669 1.00 0.00 O ATOM 799 CB LEU A 51 -6.808 5.678 -3.029 1.00 0.00 C ATOM 800 CG LEU A 51 -8.177 5.343 -2.393 1.00 0.00 C ATOM 801 CD1 LEU A 51 -9.105 6.573 -2.417 1.00 0.00 C ATOM 802 CD2 LEU A 51 -8.837 4.187 -3.168 1.00 0.00 C ATOM 0 H LEU A 51 -5.964 4.462 -5.069 1.00 0.00 H new ATOM 0 HA LEU A 51 -8.095 6.317 -4.599 1.00 0.00 H new ATOM 0 HB2 LEU A 51 -6.170 4.794 -3.031 1.00 0.00 H new ATOM 0 HB3 LEU A 51 -6.297 6.439 -2.439 1.00 0.00 H new ATOM 0 HG LEU A 51 -8.015 5.048 -1.356 1.00 0.00 H new ATOM 0 HD11 LEU A 51 -10.063 6.315 -1.965 1.00 0.00 H new ATOM 0 HD12 LEU A 51 -8.646 7.386 -1.855 1.00 0.00 H new ATOM 0 HD13 LEU A 51 -9.264 6.889 -3.448 1.00 0.00 H new ATOM 0 HD21 LEU A 51 -9.802 3.952 -2.719 1.00 0.00 H new ATOM 0 HD22 LEU A 51 -8.983 4.482 -4.207 1.00 0.00 H new ATOM 0 HD23 LEU A 51 -8.194 3.308 -3.127 1.00 0.00 H new ATOM 814 N ASN A 52 -5.022 7.432 -4.944 1.00 0.00 N ATOM 815 CA ASN A 52 -4.229 8.619 -5.225 1.00 0.00 C ATOM 816 C ASN A 52 -4.766 9.304 -6.472 1.00 0.00 C ATOM 817 O ASN A 52 -4.953 10.517 -6.495 1.00 0.00 O ATOM 818 CB ASN A 52 -2.787 8.200 -5.459 1.00 0.00 C ATOM 819 CG ASN A 52 -1.931 9.384 -5.887 1.00 0.00 C ATOM 820 OD1 ASN A 52 -1.410 10.107 -5.048 1.00 0.00 O ATOM 821 ND2 ASN A 52 -1.755 9.624 -7.157 1.00 0.00 N ATOM 0 H ASN A 52 -4.494 6.559 -4.959 1.00 0.00 H new ATOM 0 HA ASN A 52 -4.284 9.310 -4.384 1.00 0.00 H new ATOM 0 HB2 ASN A 52 -2.380 7.765 -4.547 1.00 0.00 H new ATOM 0 HB3 ASN A 52 -2.750 7.426 -6.225 1.00 0.00 H new ATOM 0 HD21 ASN A 52 -1.183 10.415 -7.452 1.00 0.00 H new ATOM 0 HD22 ASN A 52 -2.190 9.021 -7.855 1.00 0.00 H new ATOM 828 N ASP A 53 -5.027 8.492 -7.494 1.00 0.00 N ATOM 829 CA ASP A 53 -5.568 8.979 -8.752 1.00 0.00 C ATOM 830 C ASP A 53 -6.914 9.630 -8.501 1.00 0.00 C ATOM 831 O ASP A 53 -7.241 10.672 -9.072 1.00 0.00 O ATOM 832 CB ASP A 53 -5.707 7.809 -9.746 1.00 0.00 C ATOM 833 CG ASP A 53 -4.336 7.343 -10.268 1.00 0.00 C ATOM 834 OD1 ASP A 53 -3.345 8.023 -10.030 1.00 0.00 O ATOM 835 OD2 ASP A 53 -4.299 6.299 -10.898 1.00 0.00 O ATOM 0 H ASP A 53 -4.869 7.485 -7.470 1.00 0.00 H new ATOM 0 HA ASP A 53 -4.893 9.719 -9.182 1.00 0.00 H new ATOM 0 HB2 ASP A 53 -6.214 6.976 -9.259 1.00 0.00 H new ATOM 0 HB3 ASP A 53 -6.331 8.116 -10.585 1.00 0.00 H new ATOM 840 N ALA A 54 -7.669 9.007 -7.609 1.00 0.00 N ATOM 841 CA ALA A 54 -8.974 9.503 -7.221 1.00 0.00 C ATOM 842 C ALA A 54 -8.823 10.793 -6.416 1.00 0.00 C ATOM 843 O ALA A 54 -9.659 11.693 -6.511 1.00 0.00 O ATOM 844 CB ALA A 54 -9.703 8.451 -6.385 1.00 0.00 C ATOM 0 H ALA A 54 -7.393 8.146 -7.137 1.00 0.00 H new ATOM 0 HA ALA A 54 -9.556 9.710 -8.119 1.00 0.00 H new ATOM 0 HB1 ALA A 54 -10.683 8.831 -6.097 1.00 0.00 H new ATOM 0 HB2 ALA A 54 -9.825 7.540 -6.972 1.00 0.00 H new ATOM 0 HB3 ALA A 54 -9.122 8.231 -5.490 1.00 0.00 H new ATOM 850 N GLN A 55 -7.740 10.873 -5.631 1.00 0.00 N ATOM 851 CA GLN A 55 -7.473 12.059 -4.815 1.00 0.00 C ATOM 852 C GLN A 55 -6.601 13.056 -5.578 1.00 0.00 C ATOM 853 O GLN A 55 -6.224 14.103 -5.046 1.00 0.00 O ATOM 854 CB GLN A 55 -6.810 11.647 -3.491 1.00 0.00 C ATOM 855 CG GLN A 55 -7.911 11.387 -2.453 1.00 0.00 C ATOM 856 CD GLN A 55 -7.336 11.403 -1.042 1.00 0.00 C ATOM 857 OE1 GLN A 55 -7.722 12.231 -0.218 1.00 0.00 O ATOM 858 NE2 GLN A 55 -6.431 10.533 -0.715 1.00 0.00 N ATOM 0 H GLN A 55 -7.041 10.135 -5.546 1.00 0.00 H new ATOM 0 HA GLN A 55 -8.419 12.551 -4.590 1.00 0.00 H new ATOM 0 HB2 GLN A 55 -6.205 10.752 -3.633 1.00 0.00 H new ATOM 0 HB3 GLN A 55 -6.140 12.433 -3.143 1.00 0.00 H new ATOM 0 HG2 GLN A 55 -8.689 12.146 -2.543 1.00 0.00 H new ATOM 0 HG3 GLN A 55 -8.382 10.423 -2.648 1.00 0.00 H new ATOM 0 HE21 GLN A 55 -6.112 9.847 -1.399 1.00 0.00 H new ATOM 0 HE22 GLN A 55 -6.038 10.535 0.226 1.00 0.00 H new ATOM 867 N ALA A 56 -6.294 12.718 -6.829 1.00 0.00 N ATOM 868 CA ALA A 56 -5.470 13.576 -7.679 1.00 0.00 C ATOM 869 C ALA A 56 -6.257 14.787 -8.161 1.00 0.00 C ATOM 870 O ALA A 56 -7.488 14.813 -8.082 1.00 0.00 O ATOM 871 CB ALA A 56 -4.939 12.785 -8.879 1.00 0.00 C ATOM 0 H ALA A 56 -6.604 11.856 -7.277 1.00 0.00 H new ATOM 0 HA ALA A 56 -4.628 13.929 -7.084 1.00 0.00 H new ATOM 0 HB1 ALA A 56 -4.327 13.437 -9.503 1.00 0.00 H new ATOM 0 HB2 ALA A 56 -4.335 11.950 -8.525 1.00 0.00 H new ATOM 0 HB3 ALA A 56 -5.777 12.405 -9.464 1.00 0.00 H new