USER MOD reduce.3.24.130724 H: found=0, std=0, add=292, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 293 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 18 ASN : amide:sc= -1.97 K(o=-11,f=-21!) USER MOD Set 1.2: A 19 MET CE :methyl 166:sc= -0.344 (180deg=0) USER MOD Set 1.3: A 21 ASN : amide:sc= -1.61 K(o=-11,f=-12!) USER MOD Set 1.4: A 52 ASN : amide:sc= -7.21! C(o=-11!,f=-14!) USER MOD Single : A 9 GLN : amide:sc= -0.735 K(o=-0.74,f=-0.17) USER MOD Single : A 10 GLN : amide:sc=-0.00492 X(o=-0.0049,f=-0.0049) USER MOD Single : A 11 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 ASN : amide:sc= -3.79! C(o=-3.8!,f=-2.4!) USER MOD Single : A 26 GLN : amide:sc= -5.4! C(o=-5.4!,f=-11!) USER MOD Single : A 28 ASN : amide:sc= -0.266 K(o=-0.27,f=-2.5!) USER MOD Single : A 32 GLN : amide:sc= -0.123 X(o=-0.12,f=-0.17) USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD Single : A 41 SER OG : rot 110:sc= -2.7! USER MOD Single : A 43 ASN : amide:sc=-0.00807 K(o=-0.0081,f=-1.4) USER MOD Single : A 49 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 149 N GLN A 9 2.794 6.647 -3.603 1.00 0.00 N ATOM 150 CA GLN A 9 1.863 5.602 -4.002 1.00 0.00 C ATOM 151 C GLN A 9 2.595 4.366 -4.529 1.00 0.00 C ATOM 152 O GLN A 9 2.284 3.237 -4.148 1.00 0.00 O ATOM 153 CB GLN A 9 0.937 6.152 -5.085 1.00 0.00 C ATOM 154 CG GLN A 9 -0.539 6.005 -4.770 1.00 0.00 C ATOM 155 CD GLN A 9 -1.373 5.815 -6.016 1.00 0.00 C ATOM 156 OE1 GLN A 9 -2.406 6.458 -6.182 1.00 0.00 O ATOM 157 NE2 GLN A 9 -0.933 4.917 -6.894 1.00 0.00 N ATOM 0 HA GLN A 9 1.288 5.298 -3.127 1.00 0.00 H new ATOM 0 HB2 GLN A 9 1.162 7.208 -5.238 1.00 0.00 H new ATOM 0 HB3 GLN A 9 1.150 5.641 -6.024 1.00 0.00 H new ATOM 0 HG2 GLN A 9 -0.684 5.154 -4.105 1.00 0.00 H new ATOM 0 HG3 GLN A 9 -0.884 6.890 -4.235 1.00 0.00 H new ATOM 0 HE21 GLN A 9 -0.068 4.407 -6.712 1.00 0.00 H new ATOM 0 HE22 GLN A 9 -1.460 4.739 -7.749 1.00 0.00 H new ATOM 166 N GLN A 10 3.561 4.589 -5.415 1.00 0.00 N ATOM 167 CA GLN A 10 4.328 3.495 -6.005 1.00 0.00 C ATOM 168 C GLN A 10 5.211 2.811 -4.966 1.00 0.00 C ATOM 169 O GLN A 10 5.218 1.585 -4.854 1.00 0.00 O ATOM 170 CB GLN A 10 5.189 4.014 -7.157 1.00 0.00 C ATOM 171 CG GLN A 10 5.516 2.954 -8.199 1.00 0.00 C ATOM 172 CD GLN A 10 4.351 2.671 -9.127 1.00 0.00 C ATOM 173 OE1 GLN A 10 4.057 3.453 -10.030 1.00 0.00 O ATOM 174 NE2 GLN A 10 3.682 1.544 -8.909 1.00 0.00 N ATOM 0 H GLN A 10 3.832 5.517 -5.741 1.00 0.00 H new ATOM 0 HA GLN A 10 3.619 2.760 -6.386 1.00 0.00 H new ATOM 0 HB2 GLN A 10 4.671 4.841 -7.643 1.00 0.00 H new ATOM 0 HB3 GLN A 10 6.119 4.413 -6.753 1.00 0.00 H new ATOM 0 HG2 GLN A 10 6.374 3.280 -8.787 1.00 0.00 H new ATOM 0 HG3 GLN A 10 5.807 2.032 -7.695 1.00 0.00 H new ATOM 0 HE21 GLN A 10 3.961 0.924 -8.148 1.00 0.00 H new ATOM 0 HE22 GLN A 10 2.890 1.298 -9.502 1.00 0.00 H new ATOM 183 N ASN A 11 5.957 3.609 -4.210 1.00 0.00 N ATOM 184 CA ASN A 11 6.849 3.078 -3.183 1.00 0.00 C ATOM 185 C ASN A 11 6.093 2.166 -2.220 1.00 0.00 C ATOM 186 O ASN A 11 6.640 1.178 -1.726 1.00 0.00 O ATOM 187 CB ASN A 11 7.506 4.227 -2.407 1.00 0.00 C ATOM 188 CG ASN A 11 9.021 4.181 -2.477 1.00 0.00 C ATOM 189 OD1 ASN A 11 9.694 3.972 -1.469 1.00 0.00 O ATOM 190 ND2 ASN A 11 9.564 4.377 -3.673 1.00 0.00 N ATOM 0 H ASN A 11 5.963 4.626 -4.288 1.00 0.00 H new ATOM 0 HA ASN A 11 7.622 2.490 -3.677 1.00 0.00 H new ATOM 0 HB2 ASN A 11 7.155 5.179 -2.806 1.00 0.00 H new ATOM 0 HB3 ASN A 11 7.192 4.184 -1.364 1.00 0.00 H new ATOM 0 HD21 ASN A 11 10.578 4.357 -3.782 1.00 0.00 H new ATOM 0 HD22 ASN A 11 8.967 4.547 -4.482 1.00 0.00 H new ATOM 197 N ALA A 12 4.836 2.502 -1.954 1.00 0.00 N ATOM 198 CA ALA A 12 4.018 1.715 -1.044 1.00 0.00 C ATOM 199 C ALA A 12 3.447 0.473 -1.729 1.00 0.00 C ATOM 200 O ALA A 12 3.216 -0.541 -1.080 1.00 0.00 O ATOM 201 CB ALA A 12 2.907 2.572 -0.453 1.00 0.00 C ATOM 0 H ALA A 12 4.364 3.312 -2.355 1.00 0.00 H new ATOM 0 HA ALA A 12 4.659 1.370 -0.232 1.00 0.00 H new ATOM 0 HB1 ALA A 12 2.304 1.969 0.226 1.00 0.00 H new ATOM 0 HB2 ALA A 12 3.344 3.407 0.095 1.00 0.00 H new ATOM 0 HB3 ALA A 12 2.277 2.955 -1.256 1.00 0.00 H new ATOM 207 N PHE A 13 3.237 0.546 -3.043 1.00 0.00 N ATOM 208 CA PHE A 13 2.707 -0.594 -3.799 1.00 0.00 C ATOM 209 C PHE A 13 3.550 -1.842 -3.552 1.00 0.00 C ATOM 210 O PHE A 13 3.033 -2.877 -3.133 1.00 0.00 O ATOM 211 CB PHE A 13 2.676 -0.272 -5.294 1.00 0.00 C ATOM 212 CG PHE A 13 1.755 -1.160 -6.082 1.00 0.00 C ATOM 213 CD1 PHE A 13 2.024 -2.513 -6.218 1.00 0.00 C ATOM 214 CD2 PHE A 13 0.621 -0.642 -6.687 1.00 0.00 C ATOM 215 CE1 PHE A 13 1.178 -3.332 -6.942 1.00 0.00 C ATOM 216 CE2 PHE A 13 -0.228 -1.455 -7.413 1.00 0.00 C ATOM 217 CZ PHE A 13 0.051 -2.802 -7.540 1.00 0.00 C ATOM 0 H PHE A 13 3.424 1.376 -3.606 1.00 0.00 H new ATOM 0 HA PHE A 13 1.690 -0.787 -3.457 1.00 0.00 H new ATOM 0 HB2 PHE A 13 2.369 0.765 -5.427 1.00 0.00 H new ATOM 0 HB3 PHE A 13 3.685 -0.360 -5.697 1.00 0.00 H new ATOM 0 HD1 PHE A 13 2.904 -2.932 -5.753 1.00 0.00 H new ATOM 0 HD2 PHE A 13 0.398 0.410 -6.590 1.00 0.00 H new ATOM 0 HE1 PHE A 13 1.398 -4.385 -7.040 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -1.108 -1.038 -7.880 1.00 0.00 H new ATOM 0 HZ PHE A 13 -0.611 -3.440 -8.106 1.00 0.00 H new ATOM 227 N TYR A 14 4.851 -1.737 -3.802 1.00 0.00 N ATOM 228 CA TYR A 14 5.756 -2.860 -3.588 1.00 0.00 C ATOM 229 C TYR A 14 5.759 -3.259 -2.120 1.00 0.00 C ATOM 230 O TYR A 14 5.854 -4.438 -1.794 1.00 0.00 O ATOM 231 CB TYR A 14 7.174 -2.502 -4.042 1.00 0.00 C ATOM 232 CG TYR A 14 7.968 -3.685 -4.546 1.00 0.00 C ATOM 233 CD1 TYR A 14 7.635 -4.310 -5.743 1.00 0.00 C ATOM 234 CD2 TYR A 14 9.051 -4.177 -3.828 1.00 0.00 C ATOM 235 CE1 TYR A 14 8.357 -5.390 -6.206 1.00 0.00 C ATOM 236 CE2 TYR A 14 9.780 -5.258 -4.289 1.00 0.00 C ATOM 237 CZ TYR A 14 9.426 -5.857 -5.474 1.00 0.00 C ATOM 238 OH TYR A 14 10.153 -6.937 -5.938 1.00 0.00 O ATOM 0 H TYR A 14 5.300 -0.890 -4.151 1.00 0.00 H new ATOM 0 HA TYR A 14 5.406 -3.704 -4.182 1.00 0.00 H new ATOM 0 HB2 TYR A 14 7.115 -1.753 -4.831 1.00 0.00 H new ATOM 0 HB3 TYR A 14 7.708 -2.046 -3.209 1.00 0.00 H new ATOM 0 HD1 TYR A 14 6.798 -3.944 -6.319 1.00 0.00 H new ATOM 0 HD2 TYR A 14 9.328 -3.708 -2.895 1.00 0.00 H new ATOM 0 HE1 TYR A 14 8.086 -5.866 -7.137 1.00 0.00 H new ATOM 0 HE2 TYR A 14 10.621 -5.629 -3.722 1.00 0.00 H new ATOM 0 HH TYR A 14 10.874 -7.141 -5.307 1.00 0.00 H new ATOM 248 N GLU A 15 5.632 -2.271 -1.236 1.00 0.00 N ATOM 249 CA GLU A 15 5.593 -2.544 0.196 1.00 0.00 C ATOM 250 C GLU A 15 4.302 -3.271 0.532 1.00 0.00 C ATOM 251 O GLU A 15 4.317 -4.277 1.239 1.00 0.00 O ATOM 252 CB GLU A 15 5.720 -1.248 1.000 1.00 0.00 C ATOM 253 CG GLU A 15 7.146 -0.726 1.072 1.00 0.00 C ATOM 254 CD GLU A 15 8.067 -1.655 1.838 1.00 0.00 C ATOM 255 OE1 GLU A 15 8.586 -2.612 1.227 1.00 0.00 O ATOM 256 OE2 GLU A 15 8.271 -1.425 3.048 1.00 0.00 O ATOM 0 H GLU A 15 5.555 -1.285 -1.484 1.00 0.00 H new ATOM 0 HA GLU A 15 6.438 -3.178 0.465 1.00 0.00 H new ATOM 0 HB2 GLU A 15 5.083 -0.486 0.551 1.00 0.00 H new ATOM 0 HB3 GLU A 15 5.350 -1.418 2.011 1.00 0.00 H new ATOM 0 HG2 GLU A 15 7.531 -0.590 0.061 1.00 0.00 H new ATOM 0 HG3 GLU A 15 7.147 0.255 1.548 1.00 0.00 H new ATOM 263 N VAL A 16 3.189 -2.797 -0.032 1.00 0.00 N ATOM 264 CA VAL A 16 1.897 -3.449 0.157 1.00 0.00 C ATOM 265 C VAL A 16 2.091 -4.933 -0.044 1.00 0.00 C ATOM 266 O VAL A 16 1.682 -5.764 0.766 1.00 0.00 O ATOM 267 CB VAL A 16 0.877 -2.958 -0.879 1.00 0.00 C ATOM 268 CG1 VAL A 16 -0.432 -3.716 -0.749 1.00 0.00 C ATOM 269 CG2 VAL A 16 0.657 -1.460 -0.746 1.00 0.00 C ATOM 0 H VAL A 16 3.159 -1.965 -0.622 1.00 0.00 H new ATOM 0 HA VAL A 16 1.525 -3.219 1.156 1.00 0.00 H new ATOM 0 HB VAL A 16 1.278 -3.153 -1.874 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -1.139 -3.351 -1.493 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -0.254 -4.779 -0.909 1.00 0.00 H new ATOM 0 HG13 VAL A 16 -0.844 -3.563 0.249 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -0.069 -1.132 -1.489 1.00 0.00 H new ATOM 0 HG22 VAL A 16 0.282 -1.235 0.252 1.00 0.00 H new ATOM 0 HG23 VAL A 16 1.601 -0.938 -0.905 1.00 0.00 H new ATOM 279 N LEU A 17 2.763 -5.222 -1.142 1.00 0.00 N ATOM 280 CA LEU A 17 3.102 -6.568 -1.533 1.00 0.00 C ATOM 281 C LEU A 17 4.211 -7.104 -0.624 1.00 0.00 C ATOM 282 O LEU A 17 4.226 -8.276 -0.247 1.00 0.00 O ATOM 283 CB LEU A 17 3.562 -6.536 -2.978 1.00 0.00 C ATOM 284 CG LEU A 17 2.541 -5.971 -3.961 1.00 0.00 C ATOM 285 CD1 LEU A 17 3.083 -6.065 -5.372 1.00 0.00 C ATOM 286 CD2 LEU A 17 1.217 -6.709 -3.849 1.00 0.00 C ATOM 0 H LEU A 17 3.092 -4.512 -1.796 1.00 0.00 H new ATOM 0 HA LEU A 17 2.239 -7.226 -1.437 1.00 0.00 H new ATOM 0 HB2 LEU A 17 4.474 -5.942 -3.041 1.00 0.00 H new ATOM 0 HB3 LEU A 17 3.819 -7.550 -3.285 1.00 0.00 H new ATOM 0 HG LEU A 17 2.363 -4.924 -3.717 1.00 0.00 H new ATOM 0 HD11 LEU A 17 2.351 -5.660 -6.071 1.00 0.00 H new ATOM 0 HD12 LEU A 17 4.008 -5.494 -5.445 1.00 0.00 H new ATOM 0 HD13 LEU A 17 3.280 -7.109 -5.617 1.00 0.00 H new ATOM 0 HD21 LEU A 17 0.505 -6.289 -4.559 1.00 0.00 H new ATOM 0 HD22 LEU A 17 1.369 -7.765 -4.070 1.00 0.00 H new ATOM 0 HD23 LEU A 17 0.826 -6.603 -2.837 1.00 0.00 H new ATOM 298 N ASN A 18 5.129 -6.201 -0.275 1.00 0.00 N ATOM 299 CA ASN A 18 6.267 -6.486 0.596 1.00 0.00 C ATOM 300 C ASN A 18 6.914 -7.840 0.310 1.00 0.00 C ATOM 301 O ASN A 18 7.854 -7.938 -0.480 1.00 0.00 O ATOM 302 CB ASN A 18 5.844 -6.398 2.071 1.00 0.00 C ATOM 303 CG ASN A 18 6.903 -6.927 3.021 1.00 0.00 C ATOM 304 OD1 ASN A 18 6.697 -7.931 3.704 1.00 0.00 O ATOM 305 ND2 ASN A 18 8.045 -6.251 3.071 1.00 0.00 N ATOM 0 H ASN A 18 5.100 -5.233 -0.597 1.00 0.00 H new ATOM 0 HA ASN A 18 7.021 -5.728 0.385 1.00 0.00 H new ATOM 0 HB2 ASN A 18 5.626 -5.359 2.320 1.00 0.00 H new ATOM 0 HB3 ASN A 18 4.921 -6.961 2.213 1.00 0.00 H new ATOM 0 HD21 ASN A 18 8.793 -6.559 3.692 1.00 0.00 H new ATOM 0 HD22 ASN A 18 8.174 -5.424 2.488 1.00 0.00 H new ATOM 312 N MET A 19 6.432 -8.869 0.990 1.00 0.00 N ATOM 313 CA MET A 19 6.992 -10.212 0.851 1.00 0.00 C ATOM 314 C MET A 19 5.948 -11.228 0.390 1.00 0.00 C ATOM 315 O MET A 19 4.754 -10.937 0.356 1.00 0.00 O ATOM 316 CB MET A 19 7.586 -10.649 2.191 1.00 0.00 C ATOM 317 CG MET A 19 9.104 -10.588 2.232 1.00 0.00 C ATOM 318 SD MET A 19 9.824 -11.887 3.256 1.00 0.00 S ATOM 319 CE MET A 19 9.276 -11.376 4.884 1.00 0.00 C ATOM 0 H MET A 19 5.653 -8.803 1.645 1.00 0.00 H new ATOM 0 HA MET A 19 7.767 -10.176 0.086 1.00 0.00 H new ATOM 0 HB2 MET A 19 7.184 -10.015 2.981 1.00 0.00 H new ATOM 0 HB3 MET A 19 7.266 -11.668 2.406 1.00 0.00 H new ATOM 0 HG2 MET A 19 9.495 -10.672 1.218 1.00 0.00 H new ATOM 0 HG3 MET A 19 9.415 -9.615 2.614 1.00 0.00 H new ATOM 0 HE1 MET A 19 9.422 -12.193 5.590 1.00 0.00 H new ATOM 0 HE2 MET A 19 9.854 -10.510 5.207 1.00 0.00 H new ATOM 0 HE3 MET A 19 8.219 -11.113 4.846 1.00 0.00 H new ATOM 329 N PRO A 20 6.399 -12.448 0.031 1.00 0.00 N ATOM 330 CA PRO A 20 5.509 -13.520 -0.427 1.00 0.00 C ATOM 331 C PRO A 20 4.504 -13.933 0.643 1.00 0.00 C ATOM 332 O PRO A 20 3.417 -14.419 0.328 1.00 0.00 O ATOM 333 CB PRO A 20 6.457 -14.680 -0.744 1.00 0.00 C ATOM 334 CG PRO A 20 7.706 -14.373 0.008 1.00 0.00 C ATOM 335 CD PRO A 20 7.807 -12.876 0.049 1.00 0.00 C ATOM 0 HA PRO A 20 4.909 -13.205 -1.281 1.00 0.00 H new ATOM 0 HB2 PRO A 20 6.032 -15.634 -0.431 1.00 0.00 H new ATOM 0 HB3 PRO A 20 6.648 -14.752 -1.815 1.00 0.00 H new ATOM 0 HG2 PRO A 20 7.668 -14.789 1.015 1.00 0.00 H new ATOM 0 HG3 PRO A 20 8.575 -14.809 -0.484 1.00 0.00 H new ATOM 0 HD2 PRO A 20 8.322 -12.531 0.945 1.00 0.00 H new ATOM 0 HD3 PRO A 20 8.358 -12.485 -0.806 1.00 0.00 H new ATOM 343 N ASN A 21 4.864 -13.727 1.911 1.00 0.00 N ATOM 344 CA ASN A 21 3.978 -14.068 3.024 1.00 0.00 C ATOM 345 C ASN A 21 2.571 -13.544 2.754 1.00 0.00 C ATOM 346 O ASN A 21 1.579 -14.132 3.184 1.00 0.00 O ATOM 347 CB ASN A 21 4.508 -13.486 4.335 1.00 0.00 C ATOM 348 CG ASN A 21 5.994 -13.725 4.520 1.00 0.00 C ATOM 349 OD1 ASN A 21 6.619 -14.449 3.743 1.00 0.00 O ATOM 350 ND2 ASN A 21 6.568 -13.119 5.552 1.00 0.00 N ATOM 0 H ASN A 21 5.759 -13.327 2.192 1.00 0.00 H new ATOM 0 HA ASN A 21 3.944 -15.154 3.115 1.00 0.00 H new ATOM 0 HB2 ASN A 21 4.310 -12.414 4.359 1.00 0.00 H new ATOM 0 HB3 ASN A 21 3.966 -13.929 5.170 1.00 0.00 H new ATOM 0 HD21 ASN A 21 7.565 -13.244 5.727 1.00 0.00 H new ATOM 0 HD22 ASN A 21 6.012 -12.528 6.170 1.00 0.00 H new ATOM 357 N LEU A 22 2.506 -12.438 2.020 1.00 0.00 N ATOM 358 CA LEU A 22 1.239 -11.821 1.659 1.00 0.00 C ATOM 359 C LEU A 22 1.178 -11.609 0.156 1.00 0.00 C ATOM 360 O LEU A 22 2.205 -11.649 -0.518 1.00 0.00 O ATOM 361 CB LEU A 22 1.068 -10.492 2.403 1.00 0.00 C ATOM 362 CG LEU A 22 0.499 -9.321 1.596 1.00 0.00 C ATOM 363 CD1 LEU A 22 -0.065 -8.277 2.539 1.00 0.00 C ATOM 364 CD2 LEU A 22 1.562 -8.705 0.697 1.00 0.00 C ATOM 0 H LEU A 22 3.326 -11.948 1.662 1.00 0.00 H new ATOM 0 HA LEU A 22 0.423 -12.482 1.949 1.00 0.00 H new ATOM 0 HB2 LEU A 22 0.417 -10.663 3.260 1.00 0.00 H new ATOM 0 HB3 LEU A 22 2.040 -10.194 2.796 1.00 0.00 H new ATOM 0 HG LEU A 22 -0.300 -9.698 0.957 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -0.469 -7.445 1.962 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -0.859 -8.721 3.140 1.00 0.00 H new ATOM 0 HD13 LEU A 22 0.726 -7.913 3.194 1.00 0.00 H new ATOM 0 HD21 LEU A 22 1.129 -7.876 0.137 1.00 0.00 H new ATOM 0 HD22 LEU A 22 2.387 -8.338 1.308 1.00 0.00 H new ATOM 0 HD23 LEU A 22 1.932 -9.459 0.002 1.00 0.00 H new ATOM 376 N ASN A 23 -0.031 -11.368 -0.350 1.00 0.00 N ATOM 377 CA ASN A 23 -0.264 -11.123 -1.784 1.00 0.00 C ATOM 378 C ASN A 23 -1.612 -11.699 -2.211 1.00 0.00 C ATOM 379 O ASN A 23 -1.721 -12.379 -3.229 1.00 0.00 O ATOM 380 CB ASN A 23 0.859 -11.713 -2.659 1.00 0.00 C ATOM 381 CG ASN A 23 0.612 -11.520 -4.145 1.00 0.00 C ATOM 382 OD1 ASN A 23 0.136 -12.424 -4.831 1.00 0.00 O ATOM 383 ND2 ASN A 23 0.944 -10.337 -4.649 1.00 0.00 N ATOM 0 H ASN A 23 -0.879 -11.336 0.216 1.00 0.00 H new ATOM 0 HA ASN A 23 -0.269 -10.043 -1.931 1.00 0.00 H new ATOM 0 HB2 ASN A 23 1.806 -11.246 -2.389 1.00 0.00 H new ATOM 0 HB3 ASN A 23 0.957 -12.778 -2.447 1.00 0.00 H new ATOM 0 HD21 ASN A 23 0.807 -10.149 -5.642 1.00 0.00 H new ATOM 0 HD22 ASN A 23 1.336 -9.616 -4.043 1.00 0.00 H new ATOM 390 N GLU A 24 -2.641 -11.412 -1.425 1.00 0.00 N ATOM 391 CA GLU A 24 -3.983 -11.891 -1.725 1.00 0.00 C ATOM 392 C GLU A 24 -5.041 -10.788 -1.560 1.00 0.00 C ATOM 393 O GLU A 24 -5.358 -10.083 -2.517 1.00 0.00 O ATOM 394 CB GLU A 24 -4.327 -13.113 -0.859 1.00 0.00 C ATOM 395 CG GLU A 24 -3.221 -13.525 0.102 1.00 0.00 C ATOM 396 CD GLU A 24 -3.491 -14.862 0.762 1.00 0.00 C ATOM 397 OE1 GLU A 24 -4.631 -15.076 1.226 1.00 0.00 O ATOM 398 OE2 GLU A 24 -2.562 -15.696 0.815 1.00 0.00 O ATOM 0 H GLU A 24 -2.572 -10.851 -0.576 1.00 0.00 H new ATOM 0 HA GLU A 24 -3.994 -12.191 -2.773 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -5.229 -12.897 -0.287 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -4.558 -13.954 -1.512 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -2.275 -13.575 -0.438 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -3.109 -12.760 0.871 1.00 0.00 H new ATOM 405 N ASP A 25 -5.597 -10.655 -0.359 1.00 0.00 N ATOM 406 CA ASP A 25 -6.630 -9.656 -0.091 1.00 0.00 C ATOM 407 C ASP A 25 -6.048 -8.333 0.400 1.00 0.00 C ATOM 408 O ASP A 25 -6.448 -7.258 -0.043 1.00 0.00 O ATOM 409 CB ASP A 25 -7.614 -10.198 0.945 1.00 0.00 C ATOM 410 CG ASP A 25 -9.017 -9.674 0.739 1.00 0.00 C ATOM 411 OD1 ASP A 25 -9.370 -9.354 -0.419 1.00 0.00 O ATOM 412 OD2 ASP A 25 -9.768 -9.587 1.731 1.00 0.00 O ATOM 0 H ASP A 25 -5.349 -11.228 0.447 1.00 0.00 H new ATOM 0 HA ASP A 25 -7.142 -9.458 -1.033 1.00 0.00 H new ATOM 0 HB2 ASP A 25 -7.625 -11.287 0.896 1.00 0.00 H new ATOM 0 HB3 ASP A 25 -7.271 -9.927 1.944 1.00 0.00 H new ATOM 417 N GLN A 26 -5.128 -8.434 1.349 1.00 0.00 N ATOM 418 CA GLN A 26 -4.492 -7.272 1.965 1.00 0.00 C ATOM 419 C GLN A 26 -4.171 -6.169 0.977 1.00 0.00 C ATOM 420 O GLN A 26 -4.385 -4.988 1.253 1.00 0.00 O ATOM 421 CB GLN A 26 -3.205 -7.693 2.655 1.00 0.00 C ATOM 422 CG GLN A 26 -3.426 -8.253 4.048 1.00 0.00 C ATOM 423 CD GLN A 26 -2.696 -9.565 4.273 1.00 0.00 C ATOM 424 OE1 GLN A 26 -2.036 -9.756 5.294 1.00 0.00 O ATOM 425 NE2 GLN A 26 -2.818 -10.482 3.319 1.00 0.00 N ATOM 0 H GLN A 26 -4.799 -9.327 1.717 1.00 0.00 H new ATOM 0 HA GLN A 26 -5.212 -6.874 2.681 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -2.703 -8.443 2.045 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -2.537 -6.834 2.718 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -3.091 -7.524 4.786 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -4.493 -8.403 4.210 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -3.375 -10.283 2.488 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -2.355 -11.385 3.418 1.00 0.00 H new ATOM 434 N ARG A 27 -3.635 -6.558 -0.153 1.00 0.00 N ATOM 435 CA ARG A 27 -3.252 -5.597 -1.172 1.00 0.00 C ATOM 436 C ARG A 27 -4.455 -5.164 -1.986 1.00 0.00 C ATOM 437 O ARG A 27 -4.471 -4.077 -2.550 1.00 0.00 O ATOM 438 CB ARG A 27 -2.162 -6.167 -2.069 1.00 0.00 C ATOM 439 CG ARG A 27 -1.060 -6.869 -1.287 1.00 0.00 C ATOM 440 CD ARG A 27 -1.488 -8.255 -0.829 1.00 0.00 C ATOM 441 NE ARG A 27 -2.438 -8.869 -1.766 1.00 0.00 N ATOM 442 CZ ARG A 27 -2.205 -9.046 -3.072 1.00 0.00 C ATOM 443 NH1 ARG A 27 -1.021 -8.761 -3.588 1.00 0.00 N ATOM 444 NH2 ARG A 27 -3.156 -9.530 -3.857 1.00 0.00 N ATOM 0 H ARG A 27 -3.452 -7.532 -0.396 1.00 0.00 H new ATOM 0 HA ARG A 27 -2.851 -4.715 -0.673 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -2.608 -6.871 -2.772 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -1.725 -5.361 -2.659 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -0.168 -6.951 -1.909 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -0.790 -6.267 -0.420 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -0.610 -8.893 -0.731 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -1.944 -8.187 0.159 1.00 0.00 H new ATOM 0 HE ARG A 27 -3.336 -9.182 -1.396 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -0.277 -8.403 -2.989 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -0.852 -8.899 -4.584 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -4.068 -9.768 -3.466 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -2.977 -9.664 -4.852 1.00 0.00 H new ATOM 458 N ASN A 28 -5.483 -5.999 -2.030 1.00 0.00 N ATOM 459 CA ASN A 28 -6.687 -5.641 -2.762 1.00 0.00 C ATOM 460 C ASN A 28 -7.196 -4.289 -2.263 1.00 0.00 C ATOM 461 O ASN A 28 -7.546 -3.408 -3.051 1.00 0.00 O ATOM 462 CB ASN A 28 -7.761 -6.711 -2.584 1.00 0.00 C ATOM 463 CG ASN A 28 -8.585 -6.905 -3.838 1.00 0.00 C ATOM 464 OD1 ASN A 28 -8.232 -6.430 -4.917 1.00 0.00 O ATOM 465 ND2 ASN A 28 -9.702 -7.610 -3.706 1.00 0.00 N ATOM 0 H ASN A 28 -5.508 -6.912 -1.576 1.00 0.00 H new ATOM 0 HA ASN A 28 -6.453 -5.571 -3.824 1.00 0.00 H new ATOM 0 HB2 ASN A 28 -7.290 -7.655 -2.311 1.00 0.00 H new ATOM 0 HB3 ASN A 28 -8.417 -6.432 -1.759 1.00 0.00 H new ATOM 0 HD21 ASN A 28 -10.300 -7.774 -4.516 1.00 0.00 H new ATOM 0 HD22 ASN A 28 -9.962 -7.988 -2.795 1.00 0.00 H new ATOM 472 N ALA A 29 -7.206 -4.129 -0.942 1.00 0.00 N ATOM 473 CA ALA A 29 -7.645 -2.886 -0.324 1.00 0.00 C ATOM 474 C ALA A 29 -6.486 -1.902 -0.201 1.00 0.00 C ATOM 475 O ALA A 29 -6.676 -0.690 -0.296 1.00 0.00 O ATOM 476 CB ALA A 29 -8.255 -3.163 1.043 1.00 0.00 C ATOM 0 H ALA A 29 -6.914 -4.848 -0.280 1.00 0.00 H new ATOM 0 HA ALA A 29 -8.406 -2.436 -0.962 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -8.579 -2.225 1.494 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -9.112 -3.827 0.931 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -7.511 -3.636 1.684 1.00 0.00 H new ATOM 482 N PHE A 30 -5.282 -2.431 0.006 1.00 0.00 N ATOM 483 CA PHE A 30 -4.094 -1.595 0.135 1.00 0.00 C ATOM 484 C PHE A 30 -3.716 -0.990 -1.211 1.00 0.00 C ATOM 485 O PHE A 30 -3.458 0.209 -1.309 1.00 0.00 O ATOM 486 CB PHE A 30 -2.931 -2.395 0.731 1.00 0.00 C ATOM 487 CG PHE A 30 -2.971 -2.464 2.221 1.00 0.00 C ATOM 488 CD1 PHE A 30 -4.152 -2.722 2.901 1.00 0.00 C ATOM 489 CD2 PHE A 30 -1.819 -2.250 2.945 1.00 0.00 C ATOM 490 CE1 PHE A 30 -4.172 -2.766 4.278 1.00 0.00 C ATOM 491 CE2 PHE A 30 -1.832 -2.287 4.313 1.00 0.00 C ATOM 492 CZ PHE A 30 -3.009 -2.547 4.989 1.00 0.00 C ATOM 0 H PHE A 30 -5.105 -3.432 0.088 1.00 0.00 H new ATOM 0 HA PHE A 30 -4.320 -0.776 0.819 1.00 0.00 H new ATOM 0 HB2 PHE A 30 -2.948 -3.407 0.326 1.00 0.00 H new ATOM 0 HB3 PHE A 30 -1.989 -1.943 0.419 1.00 0.00 H new ATOM 0 HD1 PHE A 30 -5.064 -2.890 2.347 1.00 0.00 H new ATOM 0 HD2 PHE A 30 -0.893 -2.050 2.426 1.00 0.00 H new ATOM 0 HE1 PHE A 30 -5.095 -2.971 4.800 1.00 0.00 H new ATOM 0 HE2 PHE A 30 -0.921 -2.113 4.865 1.00 0.00 H new ATOM 0 HZ PHE A 30 -3.019 -2.579 6.068 1.00 0.00 H new ATOM 502 N ILE A 31 -3.724 -1.804 -2.260 1.00 0.00 N ATOM 503 CA ILE A 31 -3.425 -1.308 -3.585 1.00 0.00 C ATOM 504 C ILE A 31 -4.387 -0.167 -3.905 1.00 0.00 C ATOM 505 O ILE A 31 -4.016 0.815 -4.544 1.00 0.00 O ATOM 506 CB ILE A 31 -3.556 -2.421 -4.648 1.00 0.00 C ATOM 507 CG1 ILE A 31 -2.560 -3.557 -4.373 1.00 0.00 C ATOM 508 CG2 ILE A 31 -3.333 -1.843 -6.033 1.00 0.00 C ATOM 509 CD1 ILE A 31 -3.009 -4.895 -4.917 1.00 0.00 C ATOM 0 H ILE A 31 -3.933 -2.801 -2.214 1.00 0.00 H new ATOM 0 HA ILE A 31 -2.394 -0.955 -3.606 1.00 0.00 H new ATOM 0 HB ILE A 31 -4.563 -2.835 -4.596 1.00 0.00 H new ATOM 0 HG12 ILE A 31 -1.596 -3.299 -4.812 1.00 0.00 H new ATOM 0 HG13 ILE A 31 -2.407 -3.643 -3.297 1.00 0.00 H new ATOM 0 HG21 ILE A 31 -3.427 -2.634 -6.777 1.00 0.00 H new ATOM 0 HG22 ILE A 31 -4.077 -1.070 -6.229 1.00 0.00 H new ATOM 0 HG23 ILE A 31 -2.335 -1.409 -6.090 1.00 0.00 H new ATOM 0 HD11 ILE A 31 -2.259 -5.652 -4.687 1.00 0.00 H new ATOM 0 HD12 ILE A 31 -3.958 -5.174 -4.459 1.00 0.00 H new ATOM 0 HD13 ILE A 31 -3.135 -4.825 -5.997 1.00 0.00 H new ATOM 521 N GLN A 32 -5.624 -0.301 -3.420 1.00 0.00 N ATOM 522 CA GLN A 32 -6.643 0.724 -3.617 1.00 0.00 C ATOM 523 C GLN A 32 -6.365 1.914 -2.699 1.00 0.00 C ATOM 524 O GLN A 32 -6.267 3.053 -3.157 1.00 0.00 O ATOM 525 CB GLN A 32 -8.034 0.155 -3.331 1.00 0.00 C ATOM 526 CG GLN A 32 -8.497 -0.864 -4.359 1.00 0.00 C ATOM 527 CD GLN A 32 -8.666 -0.263 -5.739 1.00 0.00 C ATOM 528 OE1 GLN A 32 -9.323 0.765 -5.905 1.00 0.00 O ATOM 529 NE2 GLN A 32 -8.074 -0.905 -6.741 1.00 0.00 N ATOM 0 H GLN A 32 -5.941 -1.111 -2.888 1.00 0.00 H new ATOM 0 HA GLN A 32 -6.611 1.057 -4.654 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -8.031 -0.311 -2.346 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -8.752 0.974 -3.295 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -7.775 -1.679 -4.408 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -9.444 -1.296 -4.036 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -7.539 -1.754 -6.558 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -8.155 -0.549 -7.693 1.00 0.00 H new ATOM 538 N SER A 33 -6.211 1.636 -1.402 1.00 0.00 N ATOM 539 CA SER A 33 -5.912 2.679 -0.419 1.00 0.00 C ATOM 540 C SER A 33 -4.755 3.536 -0.905 1.00 0.00 C ATOM 541 O SER A 33 -4.667 4.728 -0.611 1.00 0.00 O ATOM 542 CB SER A 33 -5.553 2.052 0.929 1.00 0.00 C ATOM 543 OG SER A 33 -6.705 1.879 1.738 1.00 0.00 O ATOM 0 H SER A 33 -6.288 0.698 -1.009 1.00 0.00 H new ATOM 0 HA SER A 33 -6.797 3.303 -0.296 1.00 0.00 H new ATOM 0 HB2 SER A 33 -5.071 1.088 0.768 1.00 0.00 H new ATOM 0 HB3 SER A 33 -4.833 2.686 1.447 1.00 0.00 H new ATOM 0 HG SER A 33 -6.447 1.475 2.593 1.00 0.00 H new ATOM 656 N SER A 41 -0.614 6.556 1.259 1.00 0.00 N ATOM 657 CA SER A 41 0.151 5.458 0.681 1.00 0.00 C ATOM 658 C SER A 41 1.178 4.950 1.678 1.00 0.00 C ATOM 659 O SER A 41 1.612 3.801 1.614 1.00 0.00 O ATOM 660 CB SER A 41 0.817 5.879 -0.626 1.00 0.00 C ATOM 661 OG SER A 41 -0.058 5.666 -1.719 1.00 0.00 O ATOM 0 HA SER A 41 -0.537 4.645 0.451 1.00 0.00 H new ATOM 0 HB2 SER A 41 1.097 6.931 -0.576 1.00 0.00 H new ATOM 0 HB3 SER A 41 1.736 5.311 -0.772 1.00 0.00 H new ATOM 0 HG SER A 41 -0.358 6.530 -2.071 1.00 0.00 H new ATOM 667 N ALA A 42 1.533 5.799 2.628 1.00 0.00 N ATOM 668 CA ALA A 42 2.462 5.415 3.670 1.00 0.00 C ATOM 669 C ALA A 42 1.726 4.564 4.702 1.00 0.00 C ATOM 670 O ALA A 42 2.333 3.780 5.431 1.00 0.00 O ATOM 671 CB ALA A 42 3.084 6.642 4.320 1.00 0.00 C ATOM 0 H ALA A 42 1.191 6.757 2.697 1.00 0.00 H new ATOM 0 HA ALA A 42 3.273 4.831 3.235 1.00 0.00 H new ATOM 0 HB1 ALA A 42 3.778 6.328 5.100 1.00 0.00 H new ATOM 0 HB2 ALA A 42 3.620 7.220 3.567 1.00 0.00 H new ATOM 0 HB3 ALA A 42 2.299 7.258 4.759 1.00 0.00 H new ATOM 677 N ASN A 43 0.397 4.726 4.740 1.00 0.00 N ATOM 678 CA ASN A 43 -0.449 3.979 5.659 1.00 0.00 C ATOM 679 C ASN A 43 -0.529 2.537 5.208 1.00 0.00 C ATOM 680 O ASN A 43 -0.319 1.608 5.987 1.00 0.00 O ATOM 681 CB ASN A 43 -1.849 4.579 5.661 1.00 0.00 C ATOM 682 CG ASN A 43 -1.972 5.772 6.588 1.00 0.00 C ATOM 683 OD1 ASN A 43 -0.982 6.237 7.155 1.00 0.00 O ATOM 684 ND2 ASN A 43 -3.190 6.275 6.747 1.00 0.00 N ATOM 0 H ASN A 43 -0.111 5.374 4.138 1.00 0.00 H new ATOM 0 HA ASN A 43 -0.027 4.029 6.663 1.00 0.00 H new ATOM 0 HB2 ASN A 43 -2.111 4.883 4.648 1.00 0.00 H new ATOM 0 HB3 ASN A 43 -2.567 3.815 5.961 1.00 0.00 H new ATOM 0 HD21 ASN A 43 -3.334 7.079 7.359 1.00 0.00 H new ATOM 0 HD22 ASN A 43 -3.982 5.858 6.258 1.00 0.00 H new ATOM 691 N VAL A 44 -0.794 2.368 3.919 1.00 0.00 N ATOM 692 CA VAL A 44 -0.858 1.050 3.319 1.00 0.00 C ATOM 693 C VAL A 44 0.479 0.360 3.520 1.00 0.00 C ATOM 694 O VAL A 44 0.545 -0.811 3.869 1.00 0.00 O ATOM 695 CB VAL A 44 -1.178 1.110 1.816 1.00 0.00 C ATOM 696 CG1 VAL A 44 -2.658 0.878 1.581 1.00 0.00 C ATOM 697 CG2 VAL A 44 -0.756 2.424 1.188 1.00 0.00 C ATOM 0 H VAL A 44 -0.968 3.135 3.269 1.00 0.00 H new ATOM 0 HA VAL A 44 -1.662 0.496 3.803 1.00 0.00 H new ATOM 0 HB VAL A 44 -0.603 0.318 1.337 1.00 0.00 H new ATOM 0 HG11 VAL A 44 -2.868 0.924 0.512 1.00 0.00 H new ATOM 0 HG12 VAL A 44 -2.938 -0.103 1.964 1.00 0.00 H new ATOM 0 HG13 VAL A 44 -3.233 1.647 2.097 1.00 0.00 H new ATOM 0 HG21 VAL A 44 -1.004 2.416 0.127 1.00 0.00 H new ATOM 0 HG22 VAL A 44 -1.280 3.246 1.677 1.00 0.00 H new ATOM 0 HG23 VAL A 44 0.319 2.556 1.309 1.00 0.00 H new ATOM 707 N LEU A 45 1.538 1.130 3.318 1.00 0.00 N ATOM 708 CA LEU A 45 2.904 0.660 3.490 1.00 0.00 C ATOM 709 C LEU A 45 3.142 0.249 4.937 1.00 0.00 C ATOM 710 O LEU A 45 3.624 -0.848 5.216 1.00 0.00 O ATOM 711 CB LEU A 45 3.877 1.772 3.112 1.00 0.00 C ATOM 712 CG LEU A 45 5.231 1.306 2.587 1.00 0.00 C ATOM 713 CD1 LEU A 45 5.814 2.359 1.663 1.00 0.00 C ATOM 714 CD2 LEU A 45 6.180 1.014 3.738 1.00 0.00 C ATOM 0 H LEU A 45 1.473 2.106 3.028 1.00 0.00 H new ATOM 0 HA LEU A 45 3.064 -0.204 2.845 1.00 0.00 H new ATOM 0 HB2 LEU A 45 3.409 2.399 2.354 1.00 0.00 H new ATOM 0 HB3 LEU A 45 4.042 2.400 3.987 1.00 0.00 H new ATOM 0 HG LEU A 45 5.093 0.383 2.024 1.00 0.00 H new ATOM 0 HD11 LEU A 45 6.781 2.021 1.291 1.00 0.00 H new ATOM 0 HD12 LEU A 45 5.138 2.520 0.823 1.00 0.00 H new ATOM 0 HD13 LEU A 45 5.942 3.293 2.210 1.00 0.00 H new ATOM 0 HD21 LEU A 45 7.140 0.683 3.343 1.00 0.00 H new ATOM 0 HD22 LEU A 45 6.323 1.918 4.330 1.00 0.00 H new ATOM 0 HD23 LEU A 45 5.758 0.231 4.368 1.00 0.00 H new ATOM 725 N ALA A 46 2.792 1.141 5.860 1.00 0.00 N ATOM 726 CA ALA A 46 2.959 0.872 7.282 1.00 0.00 C ATOM 727 C ALA A 46 2.340 -0.470 7.639 1.00 0.00 C ATOM 728 O ALA A 46 2.996 -1.350 8.207 1.00 0.00 O ATOM 729 CB ALA A 46 2.324 1.987 8.104 1.00 0.00 C ATOM 0 H ALA A 46 2.392 2.055 5.647 1.00 0.00 H new ATOM 0 HA ALA A 46 4.024 0.834 7.511 1.00 0.00 H new ATOM 0 HB1 ALA A 46 2.454 1.776 9.165 1.00 0.00 H new ATOM 0 HB2 ALA A 46 2.802 2.936 7.861 1.00 0.00 H new ATOM 0 HB3 ALA A 46 1.260 2.048 7.874 1.00 0.00 H new ATOM 735 N GLU A 47 1.081 -0.640 7.272 1.00 0.00 N ATOM 736 CA GLU A 47 0.397 -1.884 7.529 1.00 0.00 C ATOM 737 C GLU A 47 0.896 -2.944 6.562 1.00 0.00 C ATOM 738 O GLU A 47 0.926 -4.127 6.888 1.00 0.00 O ATOM 739 CB GLU A 47 -1.114 -1.704 7.398 1.00 0.00 C ATOM 740 CG GLU A 47 -1.721 -0.831 8.485 1.00 0.00 C ATOM 741 CD GLU A 47 -2.978 -1.431 9.083 1.00 0.00 C ATOM 742 OE1 GLU A 47 -2.856 -2.285 9.985 1.00 0.00 O ATOM 743 OE2 GLU A 47 -4.085 -1.046 8.648 1.00 0.00 O ATOM 0 H GLU A 47 0.519 0.067 6.798 1.00 0.00 H new ATOM 0 HA GLU A 47 0.609 -2.204 8.549 1.00 0.00 H new ATOM 0 HB2 GLU A 47 -1.336 -1.265 6.425 1.00 0.00 H new ATOM 0 HB3 GLU A 47 -1.591 -2.684 7.422 1.00 0.00 H new ATOM 0 HG2 GLU A 47 -0.986 -0.677 9.275 1.00 0.00 H new ATOM 0 HG3 GLU A 47 -1.953 0.150 8.070 1.00 0.00 H new ATOM 750 N ALA A 48 1.307 -2.510 5.366 1.00 0.00 N ATOM 751 CA ALA A 48 1.817 -3.433 4.361 1.00 0.00 C ATOM 752 C ALA A 48 2.845 -4.384 4.954 1.00 0.00 C ATOM 753 O ALA A 48 2.976 -5.527 4.520 1.00 0.00 O ATOM 754 CB ALA A 48 2.423 -2.683 3.195 1.00 0.00 C ATOM 0 H ALA A 48 1.295 -1.532 5.077 1.00 0.00 H new ATOM 0 HA ALA A 48 0.972 -4.020 4.001 1.00 0.00 H new ATOM 0 HB1 ALA A 48 2.796 -3.395 2.459 1.00 0.00 H new ATOM 0 HB2 ALA A 48 1.664 -2.050 2.735 1.00 0.00 H new ATOM 0 HB3 ALA A 48 3.246 -2.063 3.550 1.00 0.00 H new ATOM 760 N GLN A 49 3.574 -3.899 5.951 1.00 0.00 N ATOM 761 CA GLN A 49 4.594 -4.698 6.607 1.00 0.00 C ATOM 762 C GLN A 49 3.995 -5.515 7.751 1.00 0.00 C ATOM 763 O GLN A 49 4.545 -6.545 8.140 1.00 0.00 O ATOM 764 CB GLN A 49 5.721 -3.787 7.104 1.00 0.00 C ATOM 765 CG GLN A 49 5.851 -3.728 8.614 1.00 0.00 C ATOM 766 CD GLN A 49 6.997 -2.846 9.069 1.00 0.00 C ATOM 767 OE1 GLN A 49 8.031 -3.338 9.521 1.00 0.00 O ATOM 768 NE2 GLN A 49 6.818 -1.536 8.953 1.00 0.00 N ATOM 0 H GLN A 49 3.475 -2.954 6.322 1.00 0.00 H new ATOM 0 HA GLN A 49 5.009 -5.404 5.888 1.00 0.00 H new ATOM 0 HB2 GLN A 49 6.665 -4.132 6.682 1.00 0.00 H new ATOM 0 HB3 GLN A 49 5.552 -2.779 6.725 1.00 0.00 H new ATOM 0 HG2 GLN A 49 4.920 -3.355 9.040 1.00 0.00 H new ATOM 0 HG3 GLN A 49 5.998 -4.736 9.002 1.00 0.00 H new ATOM 0 HE21 GLN A 49 5.944 -1.172 8.573 1.00 0.00 H new ATOM 0 HE22 GLN A 49 7.554 -0.893 9.244 1.00 0.00 H new ATOM 777 N LYS A 50 2.868 -5.055 8.286 1.00 0.00 N ATOM 778 CA LYS A 50 2.213 -5.760 9.383 1.00 0.00 C ATOM 779 C LYS A 50 1.407 -6.947 8.868 1.00 0.00 C ATOM 780 O LYS A 50 1.412 -8.015 9.476 1.00 0.00 O ATOM 781 CB LYS A 50 1.295 -4.818 10.168 1.00 0.00 C ATOM 782 CG LYS A 50 0.248 -5.546 11.004 1.00 0.00 C ATOM 783 CD LYS A 50 -0.593 -4.575 11.818 1.00 0.00 C ATOM 784 CE LYS A 50 -1.690 -5.296 12.583 1.00 0.00 C ATOM 785 NZ LYS A 50 -2.853 -4.407 12.856 1.00 0.00 N ATOM 0 H LYS A 50 2.393 -4.205 7.981 1.00 0.00 H new ATOM 0 HA LYS A 50 2.995 -6.128 10.047 1.00 0.00 H new ATOM 0 HB2 LYS A 50 1.903 -4.194 10.824 1.00 0.00 H new ATOM 0 HB3 LYS A 50 0.791 -4.150 9.470 1.00 0.00 H new ATOM 0 HG2 LYS A 50 -0.400 -6.129 10.349 1.00 0.00 H new ATOM 0 HG3 LYS A 50 0.742 -6.250 11.674 1.00 0.00 H new ATOM 0 HD2 LYS A 50 0.046 -4.036 12.517 1.00 0.00 H new ATOM 0 HD3 LYS A 50 -1.038 -3.833 11.155 1.00 0.00 H new ATOM 0 HE2 LYS A 50 -2.022 -6.163 12.011 1.00 0.00 H new ATOM 0 HE3 LYS A 50 -1.290 -5.670 13.525 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 -3.579 -4.936 13.379 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 -2.542 -3.593 13.423 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 -3.251 -4.070 11.956 1.00 0.00 H new ATOM 799 N LEU A 51 0.703 -6.751 7.761 1.00 0.00 N ATOM 800 CA LEU A 51 -0.119 -7.815 7.191 1.00 0.00 C ATOM 801 C LEU A 51 0.755 -8.964 6.720 1.00 0.00 C ATOM 802 O LEU A 51 0.528 -10.121 7.066 1.00 0.00 O ATOM 803 CB LEU A 51 -0.993 -7.345 6.012 1.00 0.00 C ATOM 804 CG LEU A 51 -1.096 -5.838 5.765 1.00 0.00 C ATOM 805 CD1 LEU A 51 -0.510 -5.485 4.410 1.00 0.00 C ATOM 806 CD2 LEU A 51 -2.542 -5.377 5.852 1.00 0.00 C ATOM 0 H LEU A 51 0.683 -5.873 7.242 1.00 0.00 H new ATOM 0 HA LEU A 51 -0.786 -8.138 7.990 1.00 0.00 H new ATOM 0 HB2 LEU A 51 -0.610 -7.809 5.103 1.00 0.00 H new ATOM 0 HB3 LEU A 51 -2.001 -7.730 6.166 1.00 0.00 H new ATOM 0 HG LEU A 51 -0.525 -5.323 6.538 1.00 0.00 H new ATOM 0 HD11 LEU A 51 -0.590 -4.410 4.248 1.00 0.00 H new ATOM 0 HD12 LEU A 51 0.539 -5.779 4.379 1.00 0.00 H new ATOM 0 HD13 LEU A 51 -1.058 -6.012 3.628 1.00 0.00 H new ATOM 0 HD21 LEU A 51 -2.593 -4.303 5.673 1.00 0.00 H new ATOM 0 HD22 LEU A 51 -3.136 -5.898 5.101 1.00 0.00 H new ATOM 0 HD23 LEU A 51 -2.936 -5.599 6.844 1.00 0.00 H new ATOM 818 N ASN A 52 1.760 -8.636 5.921 1.00 0.00 N ATOM 819 CA ASN A 52 2.668 -9.650 5.400 1.00 0.00 C ATOM 820 C ASN A 52 3.183 -10.527 6.526 1.00 0.00 C ATOM 821 O ASN A 52 3.329 -11.738 6.375 1.00 0.00 O ATOM 822 CB ASN A 52 3.840 -8.994 4.686 1.00 0.00 C ATOM 823 CG ASN A 52 4.699 -9.998 3.947 1.00 0.00 C ATOM 824 OD1 ASN A 52 4.491 -10.262 2.764 1.00 0.00 O ATOM 825 ND2 ASN A 52 5.676 -10.566 4.647 1.00 0.00 N ATOM 0 H ASN A 52 1.967 -7.684 5.621 1.00 0.00 H new ATOM 0 HA ASN A 52 2.119 -10.269 4.690 1.00 0.00 H new ATOM 0 HB2 ASN A 52 3.464 -8.253 3.981 1.00 0.00 H new ATOM 0 HB3 ASN A 52 4.453 -8.461 5.413 1.00 0.00 H new ATOM 0 HD21 ASN A 52 6.289 -11.251 4.204 1.00 0.00 H new ATOM 0 HD22 ASN A 52 5.813 -10.317 5.627 1.00 0.00 H new ATOM 832 N ASP A 53 3.451 -9.898 7.660 1.00 0.00 N ATOM 833 CA ASP A 53 3.943 -10.611 8.821 1.00 0.00 C ATOM 834 C ASP A 53 2.782 -11.146 9.654 1.00 0.00 C ATOM 835 O ASP A 53 2.930 -12.129 10.381 1.00 0.00 O ATOM 836 CB ASP A 53 4.835 -9.713 9.678 1.00 0.00 C ATOM 837 CG ASP A 53 5.784 -8.869 8.847 1.00 0.00 C ATOM 838 OD1 ASP A 53 6.030 -9.232 7.677 1.00 0.00 O ATOM 839 OD2 ASP A 53 6.280 -7.848 9.367 1.00 0.00 O ATOM 0 H ASP A 53 3.335 -8.894 7.798 1.00 0.00 H new ATOM 0 HA ASP A 53 4.540 -11.452 8.469 1.00 0.00 H new ATOM 0 HB2 ASP A 53 4.209 -9.059 10.285 1.00 0.00 H new ATOM 0 HB3 ASP A 53 5.412 -10.331 10.366 1.00 0.00 H new ATOM 844 N VAL A 54 1.624 -10.489 9.550 1.00 0.00 N ATOM 845 CA VAL A 54 0.443 -10.899 10.298 1.00 0.00 C ATOM 846 C VAL A 54 0.152 -12.384 10.084 1.00 0.00 C ATOM 847 O VAL A 54 -0.467 -13.038 10.923 1.00 0.00 O ATOM 848 CB VAL A 54 -0.804 -10.052 9.920 1.00 0.00 C ATOM 849 CG1 VAL A 54 -1.488 -10.574 8.663 1.00 0.00 C ATOM 850 CG2 VAL A 54 -1.788 -10.035 11.071 1.00 0.00 C ATOM 0 H VAL A 54 1.484 -9.673 8.955 1.00 0.00 H new ATOM 0 HA VAL A 54 0.657 -10.728 11.353 1.00 0.00 H new ATOM 0 HB VAL A 54 -0.461 -9.038 9.714 1.00 0.00 H new ATOM 0 HG11 VAL A 54 -2.354 -9.953 8.435 1.00 0.00 H new ATOM 0 HG12 VAL A 54 -0.788 -10.541 7.828 1.00 0.00 H new ATOM 0 HG13 VAL A 54 -1.811 -11.602 8.825 1.00 0.00 H new ATOM 0 HG21 VAL A 54 -2.658 -9.439 10.797 1.00 0.00 H new ATOM 0 HG22 VAL A 54 -2.102 -11.054 11.296 1.00 0.00 H new ATOM 0 HG23 VAL A 54 -1.312 -9.600 11.950 1.00 0.00 H new