USER MOD reduce.3.24.130724 H: found=0, std=0, add=292, rem=0, adj=6 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 21 ASN :FLIP amide:sc= -0.022 F(o=-6.5,f=-3.2) USER MOD Set 1.2: A 52 ASN :FLIP amide:sc= -3.14! C(o=-6.5!,f=-3.2!) USER MOD Single : A 9 GLN : amide:sc= -2.76! C(o=-2.8!,f=-9.1!) USER MOD Single : A 10 GLN : amide:sc=-0.00891 X(o=-0.0089,f=0) USER MOD Single : A 11 ASN : amide:sc= -0.287 K(o=-0.29,f=-2.1!) USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 ASN : amide:sc= -2.03 K(o=-2,f=-3.4!) USER MOD Single : A 19 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 23 ASN : amide:sc= -2.96 K(o=-3,f=-7.1!) USER MOD Single : A 26 GLN : amide:sc= -5.82! C(o=-5.8!,f=-9.1!) USER MOD Single : A 28 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 32 GLN : amide:sc= -0.0168 X(o=-0.017,f=-0.21) USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD Single : A 41 SER OG : rot 135:sc= -2.51! USER MOD Single : A 43 ASN : amide:sc= 0 K(o=0,f=-0.74) USER MOD Single : A 49 GLN : amide:sc= -0.0292 X(o=-0.029,f=0) USER MOD Single : A 50 LYS NZ :NH3+ 156:sc= -0.763 (180deg=-1.98!) USER MOD ----------------------------------------------------------------- ATOM 149 N GLN A 9 2.707 7.274 -2.448 1.00 0.00 N ATOM 150 CA GLN A 9 1.690 6.321 -2.869 1.00 0.00 C ATOM 151 C GLN A 9 2.301 5.139 -3.621 1.00 0.00 C ATOM 152 O GLN A 9 1.972 3.984 -3.352 1.00 0.00 O ATOM 153 CB GLN A 9 0.661 7.019 -3.758 1.00 0.00 C ATOM 154 CG GLN A 9 -0.480 6.116 -4.191 1.00 0.00 C ATOM 155 CD GLN A 9 -0.221 5.447 -5.532 1.00 0.00 C ATOM 156 OE1 GLN A 9 0.755 4.717 -5.700 1.00 0.00 O ATOM 157 NE2 GLN A 9 -1.095 5.696 -6.499 1.00 0.00 N ATOM 0 HA GLN A 9 1.204 5.935 -1.973 1.00 0.00 H new ATOM 0 HB2 GLN A 9 0.252 7.876 -3.222 1.00 0.00 H new ATOM 0 HB3 GLN A 9 1.163 7.407 -4.644 1.00 0.00 H new ATOM 0 HG2 GLN A 9 -0.640 5.350 -3.432 1.00 0.00 H new ATOM 0 HG3 GLN A 9 -1.398 6.701 -4.252 1.00 0.00 H new ATOM 0 HE21 GLN A 9 -1.892 6.307 -6.321 1.00 0.00 H new ATOM 0 HE22 GLN A 9 -0.970 5.276 -7.420 1.00 0.00 H new ATOM 166 N GLN A 10 3.181 5.434 -4.573 1.00 0.00 N ATOM 167 CA GLN A 10 3.823 4.394 -5.374 1.00 0.00 C ATOM 168 C GLN A 10 4.773 3.548 -4.532 1.00 0.00 C ATOM 169 O GLN A 10 4.726 2.317 -4.575 1.00 0.00 O ATOM 170 CB GLN A 10 4.583 5.021 -6.543 1.00 0.00 C ATOM 171 CG GLN A 10 3.739 5.185 -7.797 1.00 0.00 C ATOM 172 CD GLN A 10 4.450 5.974 -8.877 1.00 0.00 C ATOM 173 OE1 GLN A 10 3.930 6.973 -9.376 1.00 0.00 O ATOM 174 NE2 GLN A 10 5.646 5.529 -9.246 1.00 0.00 N ATOM 0 H GLN A 10 3.467 6.384 -4.810 1.00 0.00 H new ATOM 0 HA GLN A 10 3.040 3.741 -5.760 1.00 0.00 H new ATOM 0 HB2 GLN A 10 4.961 5.997 -6.239 1.00 0.00 H new ATOM 0 HB3 GLN A 10 5.450 4.402 -6.776 1.00 0.00 H new ATOM 0 HG2 GLN A 10 3.475 4.201 -8.185 1.00 0.00 H new ATOM 0 HG3 GLN A 10 2.806 5.687 -7.540 1.00 0.00 H new ATOM 0 HE21 GLN A 10 6.039 4.697 -8.806 1.00 0.00 H new ATOM 0 HE22 GLN A 10 6.172 6.019 -9.970 1.00 0.00 H new ATOM 183 N ASN A 11 5.640 4.211 -3.775 1.00 0.00 N ATOM 184 CA ASN A 11 6.605 3.515 -2.931 1.00 0.00 C ATOM 185 C ASN A 11 5.905 2.532 -1.997 1.00 0.00 C ATOM 186 O ASN A 11 6.436 1.463 -1.692 1.00 0.00 O ATOM 187 CB ASN A 11 7.420 4.527 -2.112 1.00 0.00 C ATOM 188 CG ASN A 11 8.901 4.471 -2.438 1.00 0.00 C ATOM 189 OD1 ASN A 11 9.389 3.485 -2.991 1.00 0.00 O ATOM 190 ND2 ASN A 11 9.623 5.529 -2.092 1.00 0.00 N ATOM 0 H ASN A 11 5.695 5.228 -3.728 1.00 0.00 H new ATOM 0 HA ASN A 11 7.278 2.953 -3.578 1.00 0.00 H new ATOM 0 HB2 ASN A 11 7.046 5.532 -2.304 1.00 0.00 H new ATOM 0 HB3 ASN A 11 7.276 4.331 -1.049 1.00 0.00 H new ATOM 0 HD21 ASN A 11 10.625 5.547 -2.283 1.00 0.00 H new ATOM 0 HD22 ASN A 11 9.176 6.324 -1.635 1.00 0.00 H new ATOM 197 N ALA A 12 4.713 2.901 -1.542 1.00 0.00 N ATOM 198 CA ALA A 12 3.950 2.048 -0.640 1.00 0.00 C ATOM 199 C ALA A 12 3.342 0.854 -1.378 1.00 0.00 C ATOM 200 O ALA A 12 3.092 -0.185 -0.776 1.00 0.00 O ATOM 201 CB ALA A 12 2.872 2.858 0.070 1.00 0.00 C ATOM 0 H ALA A 12 4.256 3.781 -1.782 1.00 0.00 H new ATOM 0 HA ALA A 12 4.635 1.651 0.109 1.00 0.00 H new ATOM 0 HB1 ALA A 12 2.310 2.207 0.740 1.00 0.00 H new ATOM 0 HB2 ALA A 12 3.338 3.657 0.646 1.00 0.00 H new ATOM 0 HB3 ALA A 12 2.196 3.289 -0.668 1.00 0.00 H new ATOM 207 N PHE A 13 3.118 1.001 -2.684 1.00 0.00 N ATOM 208 CA PHE A 13 2.551 -0.081 -3.494 1.00 0.00 C ATOM 209 C PHE A 13 3.397 -1.343 -3.365 1.00 0.00 C ATOM 210 O PHE A 13 2.898 -2.401 -2.984 1.00 0.00 O ATOM 211 CB PHE A 13 2.468 0.343 -4.962 1.00 0.00 C ATOM 212 CG PHE A 13 1.870 -0.704 -5.857 1.00 0.00 C ATOM 213 CD1 PHE A 13 2.672 -1.652 -6.470 1.00 0.00 C ATOM 214 CD2 PHE A 13 0.504 -0.739 -6.085 1.00 0.00 C ATOM 215 CE1 PHE A 13 2.124 -2.617 -7.292 1.00 0.00 C ATOM 216 CE2 PHE A 13 -0.051 -1.701 -6.908 1.00 0.00 C ATOM 217 CZ PHE A 13 0.760 -2.641 -7.513 1.00 0.00 C ATOM 0 H PHE A 13 3.319 1.855 -3.204 1.00 0.00 H new ATOM 0 HA PHE A 13 1.546 -0.293 -3.129 1.00 0.00 H new ATOM 0 HB2 PHE A 13 1.874 1.254 -5.035 1.00 0.00 H new ATOM 0 HB3 PHE A 13 3.469 0.585 -5.319 1.00 0.00 H new ATOM 0 HD1 PHE A 13 3.739 -1.636 -6.303 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -0.135 -0.006 -5.614 1.00 0.00 H new ATOM 0 HE1 PHE A 13 2.761 -3.352 -7.762 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -1.117 -1.718 -7.078 1.00 0.00 H new ATOM 0 HZ PHE A 13 0.329 -3.393 -8.157 1.00 0.00 H new ATOM 227 N TYR A 14 4.685 -1.222 -3.675 1.00 0.00 N ATOM 228 CA TYR A 14 5.598 -2.357 -3.577 1.00 0.00 C ATOM 229 C TYR A 14 5.616 -2.888 -2.151 1.00 0.00 C ATOM 230 O TYR A 14 5.753 -4.089 -1.932 1.00 0.00 O ATOM 231 CB TYR A 14 7.007 -1.955 -4.013 1.00 0.00 C ATOM 232 CG TYR A 14 7.145 -1.758 -5.506 1.00 0.00 C ATOM 233 CD1 TYR A 14 6.918 -0.516 -6.086 1.00 0.00 C ATOM 234 CD2 TYR A 14 7.500 -2.815 -6.335 1.00 0.00 C ATOM 235 CE1 TYR A 14 7.042 -0.333 -7.451 1.00 0.00 C ATOM 236 CE2 TYR A 14 7.627 -2.639 -7.699 1.00 0.00 C ATOM 237 CZ TYR A 14 7.397 -1.397 -8.253 1.00 0.00 C ATOM 238 OH TYR A 14 7.517 -1.213 -9.606 1.00 0.00 O ATOM 0 H TYR A 14 5.118 -0.355 -3.994 1.00 0.00 H new ATOM 0 HA TYR A 14 5.247 -3.145 -4.243 1.00 0.00 H new ATOM 0 HB2 TYR A 14 7.286 -1.031 -3.506 1.00 0.00 H new ATOM 0 HB3 TYR A 14 7.711 -2.721 -3.689 1.00 0.00 H new ATOM 0 HD1 TYR A 14 6.640 0.320 -5.461 1.00 0.00 H new ATOM 0 HD2 TYR A 14 7.679 -3.790 -5.906 1.00 0.00 H new ATOM 0 HE1 TYR A 14 6.862 0.639 -7.887 1.00 0.00 H new ATOM 0 HE2 TYR A 14 7.905 -3.471 -8.329 1.00 0.00 H new ATOM 0 HH TYR A 14 7.774 -2.058 -10.030 1.00 0.00 H new ATOM 248 N GLU A 15 5.446 -1.989 -1.184 1.00 0.00 N ATOM 249 CA GLU A 15 5.410 -2.389 0.218 1.00 0.00 C ATOM 250 C GLU A 15 4.124 -3.154 0.478 1.00 0.00 C ATOM 251 O GLU A 15 4.151 -4.257 1.017 1.00 0.00 O ATOM 252 CB GLU A 15 5.498 -1.167 1.134 1.00 0.00 C ATOM 253 CG GLU A 15 6.838 -0.452 1.068 1.00 0.00 C ATOM 254 CD GLU A 15 7.924 -1.176 1.839 1.00 0.00 C ATOM 255 OE1 GLU A 15 7.798 -2.403 2.031 1.00 0.00 O ATOM 256 OE2 GLU A 15 8.901 -0.514 2.251 1.00 0.00 O ATOM 0 H GLU A 15 5.332 -0.988 -1.344 1.00 0.00 H new ATOM 0 HA GLU A 15 6.267 -3.027 0.433 1.00 0.00 H new ATOM 0 HB2 GLU A 15 4.708 -0.465 0.867 1.00 0.00 H new ATOM 0 HB3 GLU A 15 5.313 -1.480 2.162 1.00 0.00 H new ATOM 0 HG2 GLU A 15 7.142 -0.353 0.026 1.00 0.00 H new ATOM 0 HG3 GLU A 15 6.727 0.557 1.465 1.00 0.00 H new ATOM 263 N VAL A 16 3.001 -2.582 0.038 1.00 0.00 N ATOM 264 CA VAL A 16 1.701 -3.235 0.169 1.00 0.00 C ATOM 265 C VAL A 16 1.850 -4.693 -0.205 1.00 0.00 C ATOM 266 O VAL A 16 1.367 -5.597 0.472 1.00 0.00 O ATOM 267 CB VAL A 16 0.683 -2.606 -0.786 1.00 0.00 C ATOM 268 CG1 VAL A 16 -0.649 -3.327 -0.708 1.00 0.00 C ATOM 269 CG2 VAL A 16 0.524 -1.124 -0.494 1.00 0.00 C ATOM 0 H VAL A 16 2.968 -1.667 -0.412 1.00 0.00 H new ATOM 0 HA VAL A 16 1.355 -3.122 1.196 1.00 0.00 H new ATOM 0 HB VAL A 16 1.056 -2.711 -1.805 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -1.355 -2.862 -1.395 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -0.513 -4.373 -0.981 1.00 0.00 H new ATOM 0 HG13 VAL A 16 -1.037 -3.265 0.309 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -0.203 -0.694 -1.182 1.00 0.00 H new ATOM 0 HG22 VAL A 16 0.177 -0.990 0.531 1.00 0.00 H new ATOM 0 HG23 VAL A 16 1.484 -0.623 -0.620 1.00 0.00 H new ATOM 279 N LEU A 17 2.558 -4.879 -1.304 1.00 0.00 N ATOM 280 CA LEU A 17 2.849 -6.184 -1.842 1.00 0.00 C ATOM 281 C LEU A 17 3.977 -6.833 -1.036 1.00 0.00 C ATOM 282 O LEU A 17 3.975 -8.036 -0.774 1.00 0.00 O ATOM 283 CB LEU A 17 3.254 -6.018 -3.297 1.00 0.00 C ATOM 284 CG LEU A 17 2.180 -5.406 -4.190 1.00 0.00 C ATOM 285 CD1 LEU A 17 2.647 -5.408 -5.631 1.00 0.00 C ATOM 286 CD2 LEU A 17 0.868 -6.162 -4.056 1.00 0.00 C ATOM 0 H LEU A 17 2.950 -4.113 -1.852 1.00 0.00 H new ATOM 0 HA LEU A 17 1.973 -6.830 -1.779 1.00 0.00 H new ATOM 0 HB2 LEU A 17 4.146 -5.393 -3.343 1.00 0.00 H new ATOM 0 HB3 LEU A 17 3.528 -6.994 -3.698 1.00 0.00 H new ATOM 0 HG LEU A 17 2.009 -4.377 -3.873 1.00 0.00 H new ATOM 0 HD11 LEU A 17 1.876 -4.970 -6.264 1.00 0.00 H new ATOM 0 HD12 LEU A 17 3.563 -4.823 -5.717 1.00 0.00 H new ATOM 0 HD13 LEU A 17 2.839 -6.432 -5.950 1.00 0.00 H new ATOM 0 HD21 LEU A 17 0.118 -5.706 -4.703 1.00 0.00 H new ATOM 0 HD22 LEU A 17 1.016 -7.202 -4.348 1.00 0.00 H new ATOM 0 HD23 LEU A 17 0.528 -6.121 -3.021 1.00 0.00 H new ATOM 298 N ASN A 18 4.931 -5.988 -0.637 1.00 0.00 N ATOM 299 CA ASN A 18 6.090 -6.383 0.158 1.00 0.00 C ATOM 300 C ASN A 18 6.697 -7.708 -0.299 1.00 0.00 C ATOM 301 O ASN A 18 7.560 -7.740 -1.175 1.00 0.00 O ATOM 302 CB ASN A 18 5.713 -6.447 1.648 1.00 0.00 C ATOM 303 CG ASN A 18 6.808 -7.052 2.508 1.00 0.00 C ATOM 304 OD1 ASN A 18 7.955 -7.173 2.078 1.00 0.00 O ATOM 305 ND2 ASN A 18 6.458 -7.436 3.730 1.00 0.00 N ATOM 0 H ASN A 18 4.917 -4.993 -0.863 1.00 0.00 H new ATOM 0 HA ASN A 18 6.855 -5.621 0.009 1.00 0.00 H new ATOM 0 HB2 ASN A 18 5.491 -5.441 2.005 1.00 0.00 H new ATOM 0 HB3 ASN A 18 4.802 -7.034 1.762 1.00 0.00 H new ATOM 0 HD21 ASN A 18 7.152 -7.850 4.353 1.00 0.00 H new ATOM 0 HD22 ASN A 18 5.495 -7.317 4.046 1.00 0.00 H new ATOM 312 N MET A 19 6.268 -8.790 0.332 1.00 0.00 N ATOM 313 CA MET A 19 6.794 -10.117 0.027 1.00 0.00 C ATOM 314 C MET A 19 5.712 -11.055 -0.504 1.00 0.00 C ATOM 315 O MET A 19 4.526 -10.725 -0.479 1.00 0.00 O ATOM 316 CB MET A 19 7.424 -10.711 1.289 1.00 0.00 C ATOM 317 CG MET A 19 8.943 -10.657 1.297 1.00 0.00 C ATOM 318 SD MET A 19 9.659 -11.475 2.736 1.00 0.00 S ATOM 319 CE MET A 19 11.366 -10.946 2.609 1.00 0.00 C ATOM 0 H MET A 19 5.555 -8.778 1.061 1.00 0.00 H new ATOM 0 HA MET A 19 7.545 -10.011 -0.756 1.00 0.00 H new ATOM 0 HB2 MET A 19 7.046 -10.176 2.160 1.00 0.00 H new ATOM 0 HB3 MET A 19 7.106 -11.749 1.390 1.00 0.00 H new ATOM 0 HG2 MET A 19 9.324 -11.126 0.390 1.00 0.00 H new ATOM 0 HG3 MET A 19 9.266 -9.616 1.277 1.00 0.00 H new ATOM 0 HE1 MET A 19 11.941 -11.371 3.432 1.00 0.00 H new ATOM 0 HE2 MET A 19 11.783 -11.286 1.661 1.00 0.00 H new ATOM 0 HE3 MET A 19 11.414 -9.858 2.657 1.00 0.00 H new ATOM 329 N PRO A 20 6.109 -12.250 -0.984 1.00 0.00 N ATOM 330 CA PRO A 20 5.164 -13.241 -1.508 1.00 0.00 C ATOM 331 C PRO A 20 4.224 -13.767 -0.427 1.00 0.00 C ATOM 332 O PRO A 20 3.121 -14.225 -0.722 1.00 0.00 O ATOM 333 CB PRO A 20 6.063 -14.364 -2.027 1.00 0.00 C ATOM 334 CG PRO A 20 7.343 -14.203 -1.285 1.00 0.00 C ATOM 335 CD PRO A 20 7.502 -12.732 -1.044 1.00 0.00 C ATOM 0 HA PRO A 20 4.514 -12.816 -2.273 1.00 0.00 H new ATOM 0 HB2 PRO A 20 5.620 -15.342 -1.842 1.00 0.00 H new ATOM 0 HB3 PRO A 20 6.217 -14.282 -3.103 1.00 0.00 H new ATOM 0 HG2 PRO A 20 7.319 -14.752 -0.344 1.00 0.00 H new ATOM 0 HG3 PRO A 20 8.180 -14.596 -1.862 1.00 0.00 H new ATOM 0 HD2 PRO A 20 8.038 -12.531 -0.117 1.00 0.00 H new ATOM 0 HD3 PRO A 20 8.061 -12.250 -1.846 1.00 0.00 H new ATOM 343 N ASN A 21 4.663 -13.689 0.833 1.00 0.00 N ATOM 344 CA ASN A 21 3.848 -14.148 1.958 1.00 0.00 C ATOM 345 C ASN A 21 2.428 -13.601 1.842 1.00 0.00 C ATOM 346 O ASN A 21 1.465 -14.236 2.274 1.00 0.00 O ATOM 347 CB ASN A 21 4.472 -13.712 3.284 1.00 0.00 C ATOM 348 CG ASN A 21 5.946 -14.057 3.370 1.00 0.00 C ATOM 349 OD1 ASN A 21 6.795 -13.036 3.350 1.00 0.00 O flip ATOM 350 ND2 ASN A 21 6.318 -15.228 3.454 1.00 0.00 N flip ATOM 0 H ASN A 21 5.574 -13.314 1.097 1.00 0.00 H new ATOM 0 HA ASN A 21 3.809 -15.237 1.933 1.00 0.00 H new ATOM 0 HB2 ASN A 21 4.346 -12.636 3.406 1.00 0.00 H new ATOM 0 HB3 ASN A 21 3.941 -14.190 4.107 1.00 0.00 H new ATOM 0 HD21 ASN A 21 5.631 -15.982 3.466 1.00 0.00 H new ATOM 0 HD22 ASN A 21 7.313 -15.444 3.512 1.00 0.00 H new ATOM 357 N LEU A 22 2.313 -12.424 1.236 1.00 0.00 N ATOM 358 CA LEU A 22 1.022 -11.782 1.033 1.00 0.00 C ATOM 359 C LEU A 22 0.881 -11.345 -0.417 1.00 0.00 C ATOM 360 O LEU A 22 1.871 -11.265 -1.142 1.00 0.00 O ATOM 361 CB LEU A 22 0.864 -10.587 1.977 1.00 0.00 C ATOM 362 CG LEU A 22 0.322 -9.298 1.358 1.00 0.00 C ATOM 363 CD1 LEU A 22 -0.205 -8.390 2.450 1.00 0.00 C ATOM 364 CD2 LEU A 22 1.398 -8.594 0.545 1.00 0.00 C ATOM 0 H LEU A 22 3.106 -11.893 0.875 1.00 0.00 H new ATOM 0 HA LEU A 22 0.232 -12.499 1.259 1.00 0.00 H new ATOM 0 HB2 LEU A 22 0.201 -10.880 2.791 1.00 0.00 H new ATOM 0 HB3 LEU A 22 1.836 -10.371 2.420 1.00 0.00 H new ATOM 0 HG LEU A 22 -0.495 -9.549 0.681 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -0.590 -7.472 2.006 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -1.006 -8.896 2.989 1.00 0.00 H new ATOM 0 HD13 LEU A 22 0.601 -8.147 3.142 1.00 0.00 H new ATOM 0 HD21 LEU A 22 0.989 -7.680 0.115 1.00 0.00 H new ATOM 0 HD22 LEU A 22 2.239 -8.346 1.192 1.00 0.00 H new ATOM 0 HD23 LEU A 22 1.738 -9.251 -0.255 1.00 0.00 H new ATOM 376 N ASN A 23 -0.355 -11.058 -0.821 1.00 0.00 N ATOM 377 CA ASN A 23 -0.668 -10.612 -2.186 1.00 0.00 C ATOM 378 C ASN A 23 -2.050 -11.113 -2.593 1.00 0.00 C ATOM 379 O ASN A 23 -2.229 -11.716 -3.652 1.00 0.00 O ATOM 380 CB ASN A 23 0.389 -11.092 -3.202 1.00 0.00 C ATOM 381 CG ASN A 23 0.028 -10.758 -4.639 1.00 0.00 C ATOM 382 OD1 ASN A 23 0.113 -9.606 -5.061 1.00 0.00 O ATOM 383 ND2 ASN A 23 -0.370 -11.771 -5.400 1.00 0.00 N ATOM 0 H ASN A 23 -1.172 -11.127 -0.214 1.00 0.00 H new ATOM 0 HA ASN A 23 -0.659 -9.522 -2.190 1.00 0.00 H new ATOM 0 HB2 ASN A 23 1.350 -10.638 -2.960 1.00 0.00 H new ATOM 0 HB3 ASN A 23 0.513 -12.171 -3.106 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -0.620 -11.609 -6.376 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -0.426 -12.711 -5.009 1.00 0.00 H new ATOM 390 N GLU A 24 -3.029 -10.853 -1.740 1.00 0.00 N ATOM 391 CA GLU A 24 -4.402 -11.267 -2.000 1.00 0.00 C ATOM 392 C GLU A 24 -5.414 -10.153 -1.695 1.00 0.00 C ATOM 393 O GLU A 24 -5.732 -9.342 -2.563 1.00 0.00 O ATOM 394 CB GLU A 24 -4.728 -12.534 -1.197 1.00 0.00 C ATOM 395 CG GLU A 24 -6.207 -12.888 -1.177 1.00 0.00 C ATOM 396 CD GLU A 24 -6.445 -14.383 -1.101 1.00 0.00 C ATOM 397 OE1 GLU A 24 -5.626 -15.085 -0.475 1.00 0.00 O ATOM 398 OE2 GLU A 24 -7.451 -14.851 -1.667 1.00 0.00 O ATOM 0 H GLU A 24 -2.899 -10.356 -0.859 1.00 0.00 H new ATOM 0 HA GLU A 24 -4.486 -11.485 -3.065 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -4.170 -13.371 -1.616 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -4.382 -12.401 -0.172 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -6.682 -12.404 -0.323 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -6.684 -12.493 -2.074 1.00 0.00 H new ATOM 405 N ASP A 25 -5.934 -10.135 -0.472 1.00 0.00 N ATOM 406 CA ASP A 25 -6.928 -9.146 -0.067 1.00 0.00 C ATOM 407 C ASP A 25 -6.293 -7.895 0.533 1.00 0.00 C ATOM 408 O ASP A 25 -6.695 -6.772 0.229 1.00 0.00 O ATOM 409 CB ASP A 25 -7.882 -9.774 0.948 1.00 0.00 C ATOM 410 CG ASP A 25 -9.208 -10.169 0.332 1.00 0.00 C ATOM 411 OD1 ASP A 25 -9.842 -9.306 -0.309 1.00 0.00 O ATOM 412 OD2 ASP A 25 -9.610 -11.340 0.489 1.00 0.00 O ATOM 0 H ASP A 25 -5.682 -10.799 0.260 1.00 0.00 H new ATOM 0 HA ASP A 25 -7.470 -8.838 -0.961 1.00 0.00 H new ATOM 0 HB2 ASP A 25 -7.412 -10.654 1.386 1.00 0.00 H new ATOM 0 HB3 ASP A 25 -8.058 -9.069 1.760 1.00 0.00 H new ATOM 417 N GLN A 26 -5.329 -8.110 1.415 1.00 0.00 N ATOM 418 CA GLN A 26 -4.643 -7.025 2.113 1.00 0.00 C ATOM 419 C GLN A 26 -4.335 -5.840 1.217 1.00 0.00 C ATOM 420 O GLN A 26 -4.482 -4.687 1.621 1.00 0.00 O ATOM 421 CB GLN A 26 -3.343 -7.532 2.720 1.00 0.00 C ATOM 422 CG GLN A 26 -3.502 -8.034 4.144 1.00 0.00 C ATOM 423 CD GLN A 26 -2.932 -9.426 4.345 1.00 0.00 C ATOM 424 OE1 GLN A 26 -2.520 -10.085 3.390 1.00 0.00 O ATOM 425 NE2 GLN A 26 -2.911 -9.882 5.592 1.00 0.00 N ATOM 0 H GLN A 26 -4.998 -9.040 1.670 1.00 0.00 H new ATOM 0 HA GLN A 26 -5.326 -6.683 2.891 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -2.950 -8.338 2.100 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -2.606 -6.729 2.705 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -3.007 -7.342 4.825 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -4.560 -8.038 4.407 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -3.263 -9.301 6.353 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -2.543 -10.813 5.789 1.00 0.00 H new ATOM 434 N ARG A 27 -3.888 -6.132 0.019 1.00 0.00 N ATOM 435 CA ARG A 27 -3.532 -5.083 -0.923 1.00 0.00 C ATOM 436 C ARG A 27 -4.765 -4.538 -1.616 1.00 0.00 C ATOM 437 O ARG A 27 -4.777 -3.396 -2.060 1.00 0.00 O ATOM 438 CB ARG A 27 -2.517 -5.588 -1.936 1.00 0.00 C ATOM 439 CG ARG A 27 -1.365 -6.345 -1.288 1.00 0.00 C ATOM 440 CD ARG A 27 -1.776 -7.757 -0.906 1.00 0.00 C ATOM 441 NE ARG A 27 -2.759 -8.304 -1.849 1.00 0.00 N ATOM 442 CZ ARG A 27 -2.572 -8.381 -3.170 1.00 0.00 C ATOM 443 NH1 ARG A 27 -1.399 -8.072 -3.702 1.00 0.00 N ATOM 444 NH2 ARG A 27 -3.553 -8.796 -3.960 1.00 0.00 N ATOM 0 H ARG A 27 -3.760 -7.081 -0.331 1.00 0.00 H new ATOM 0 HA ARG A 27 -3.073 -4.268 -0.364 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -3.018 -6.240 -2.652 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -2.120 -4.743 -2.498 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -0.520 -6.384 -1.976 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -1.029 -5.809 -0.400 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -0.896 -8.400 -0.882 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -2.196 -7.755 0.100 1.00 0.00 H new ATOM 0 HE ARG A 27 -3.642 -8.648 -1.472 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -0.630 -7.773 -3.102 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -1.265 -8.133 -4.711 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -4.454 -9.058 -3.560 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -3.407 -8.853 -4.968 1.00 0.00 H new ATOM 458 N ASN A 28 -5.818 -5.339 -1.691 1.00 0.00 N ATOM 459 CA ASN A 28 -7.047 -4.872 -2.314 1.00 0.00 C ATOM 460 C ASN A 28 -7.462 -3.547 -1.677 1.00 0.00 C ATOM 461 O ASN A 28 -7.828 -2.592 -2.365 1.00 0.00 O ATOM 462 CB ASN A 28 -8.159 -5.908 -2.155 1.00 0.00 C ATOM 463 CG ASN A 28 -9.085 -5.942 -3.351 1.00 0.00 C ATOM 464 OD1 ASN A 28 -10.170 -5.364 -3.323 1.00 0.00 O ATOM 465 ND2 ASN A 28 -8.661 -6.624 -4.407 1.00 0.00 N ATOM 0 H ASN A 28 -5.848 -6.295 -1.337 1.00 0.00 H new ATOM 0 HA ASN A 28 -6.873 -4.724 -3.380 1.00 0.00 H new ATOM 0 HB2 ASN A 28 -7.717 -6.894 -2.012 1.00 0.00 H new ATOM 0 HB3 ASN A 28 -8.736 -5.684 -1.258 1.00 0.00 H new ATOM 0 HD21 ASN A 28 -9.243 -6.685 -5.242 1.00 0.00 H new ATOM 0 HD22 ASN A 28 -7.753 -7.087 -4.384 1.00 0.00 H new ATOM 472 N ALA A 29 -7.366 -3.491 -0.350 1.00 0.00 N ATOM 473 CA ALA A 29 -7.705 -2.287 0.393 1.00 0.00 C ATOM 474 C ALA A 29 -6.493 -1.369 0.527 1.00 0.00 C ATOM 475 O ALA A 29 -6.630 -0.145 0.550 1.00 0.00 O ATOM 476 CB ALA A 29 -8.251 -2.650 1.766 1.00 0.00 C ATOM 0 H ALA A 29 -7.055 -4.270 0.231 1.00 0.00 H new ATOM 0 HA ALA A 29 -8.476 -1.751 -0.160 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -8.500 -1.739 2.311 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -9.146 -3.261 1.652 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -7.498 -3.210 2.321 1.00 0.00 H new ATOM 482 N PHE A 30 -5.303 -1.964 0.615 1.00 0.00 N ATOM 483 CA PHE A 30 -4.075 -1.189 0.743 1.00 0.00 C ATOM 484 C PHE A 30 -3.738 -0.486 -0.566 1.00 0.00 C ATOM 485 O PHE A 30 -3.399 0.698 -0.573 1.00 0.00 O ATOM 486 CB PHE A 30 -2.913 -2.078 1.203 1.00 0.00 C ATOM 487 CG PHE A 30 -2.853 -2.256 2.686 1.00 0.00 C ATOM 488 CD1 PHE A 30 -3.994 -2.520 3.428 1.00 0.00 C ATOM 489 CD2 PHE A 30 -1.646 -2.141 3.341 1.00 0.00 C ATOM 490 CE1 PHE A 30 -3.920 -2.669 4.796 1.00 0.00 C ATOM 491 CE2 PHE A 30 -1.565 -2.282 4.701 1.00 0.00 C ATOM 492 CZ PHE A 30 -2.703 -2.548 5.438 1.00 0.00 C ATOM 0 H PHE A 30 -5.167 -2.975 0.600 1.00 0.00 H new ATOM 0 HA PHE A 30 -4.235 -0.425 1.504 1.00 0.00 H new ATOM 0 HB2 PHE A 30 -3.004 -3.056 0.730 1.00 0.00 H new ATOM 0 HB3 PHE A 30 -1.975 -1.644 0.858 1.00 0.00 H new ATOM 0 HD1 PHE A 30 -4.948 -2.610 2.930 1.00 0.00 H new ATOM 0 HD2 PHE A 30 -0.750 -1.937 2.773 1.00 0.00 H new ATOM 0 HE1 PHE A 30 -4.813 -2.880 5.366 1.00 0.00 H new ATOM 0 HE2 PHE A 30 -0.611 -2.185 5.198 1.00 0.00 H new ATOM 0 HZ PHE A 30 -2.641 -2.661 6.510 1.00 0.00 H new ATOM 502 N ILE A 31 -3.867 -1.194 -1.684 1.00 0.00 N ATOM 503 CA ILE A 31 -3.610 -0.603 -2.978 1.00 0.00 C ATOM 504 C ILE A 31 -4.533 0.597 -3.164 1.00 0.00 C ATOM 505 O ILE A 31 -4.141 1.620 -3.722 1.00 0.00 O ATOM 506 CB ILE A 31 -3.839 -1.619 -4.118 1.00 0.00 C ATOM 507 CG1 ILE A 31 -2.928 -2.842 -3.947 1.00 0.00 C ATOM 508 CG2 ILE A 31 -3.592 -0.956 -5.458 1.00 0.00 C ATOM 509 CD1 ILE A 31 -3.509 -4.112 -4.530 1.00 0.00 C ATOM 0 H ILE A 31 -4.147 -2.174 -1.712 1.00 0.00 H new ATOM 0 HA ILE A 31 -2.567 -0.289 -3.017 1.00 0.00 H new ATOM 0 HB ILE A 31 -4.873 -1.960 -4.078 1.00 0.00 H new ATOM 0 HG12 ILE A 31 -1.968 -2.639 -4.422 1.00 0.00 H new ATOM 0 HG13 ILE A 31 -2.733 -2.995 -2.886 1.00 0.00 H new ATOM 0 HG21 ILE A 31 -3.755 -1.679 -6.257 1.00 0.00 H new ATOM 0 HG22 ILE A 31 -4.278 -0.118 -5.581 1.00 0.00 H new ATOM 0 HG23 ILE A 31 -2.565 -0.594 -5.501 1.00 0.00 H new ATOM 0 HD11 ILE A 31 -2.813 -4.936 -4.374 1.00 0.00 H new ATOM 0 HD12 ILE A 31 -4.455 -4.338 -4.038 1.00 0.00 H new ATOM 0 HD13 ILE A 31 -3.678 -3.978 -5.598 1.00 0.00 H new ATOM 521 N GLN A 32 -5.764 0.466 -2.659 1.00 0.00 N ATOM 522 CA GLN A 32 -6.742 1.546 -2.735 1.00 0.00 C ATOM 523 C GLN A 32 -6.369 2.650 -1.749 1.00 0.00 C ATOM 524 O GLN A 32 -6.234 3.815 -2.127 1.00 0.00 O ATOM 525 CB GLN A 32 -8.145 1.018 -2.429 1.00 0.00 C ATOM 526 CG GLN A 32 -9.242 2.049 -2.639 1.00 0.00 C ATOM 527 CD GLN A 32 -10.385 1.892 -1.653 1.00 0.00 C ATOM 528 OE1 GLN A 32 -10.174 1.852 -0.441 1.00 0.00 O ATOM 529 NE2 GLN A 32 -11.598 1.804 -2.169 1.00 0.00 N ATOM 0 H GLN A 32 -6.102 -0.377 -2.195 1.00 0.00 H new ATOM 0 HA GLN A 32 -6.739 1.954 -3.746 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -8.345 0.153 -3.062 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -8.176 0.671 -1.396 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -8.819 3.049 -2.543 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -9.628 1.962 -3.655 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -11.726 1.842 -3.180 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -12.406 1.698 -1.556 1.00 0.00 H new ATOM 538 N SER A 33 -6.173 2.268 -0.487 1.00 0.00 N ATOM 539 CA SER A 33 -5.778 3.213 0.559 1.00 0.00 C ATOM 540 C SER A 33 -4.576 4.026 0.103 1.00 0.00 C ATOM 541 O SER A 33 -4.381 5.171 0.506 1.00 0.00 O ATOM 542 CB SER A 33 -5.426 2.460 1.835 1.00 0.00 C ATOM 543 OG SER A 33 -5.294 3.346 2.934 1.00 0.00 O ATOM 0 H SER A 33 -6.282 1.307 -0.163 1.00 0.00 H new ATOM 0 HA SER A 33 -6.613 3.886 0.755 1.00 0.00 H new ATOM 0 HB2 SER A 33 -6.199 1.722 2.050 1.00 0.00 H new ATOM 0 HB3 SER A 33 -4.494 1.913 1.692 1.00 0.00 H new ATOM 0 HG SER A 33 -5.069 2.836 3.740 1.00 0.00 H new ATOM 656 N SER A 41 -0.398 6.694 2.533 1.00 0.00 N ATOM 657 CA SER A 41 0.292 5.646 1.793 1.00 0.00 C ATOM 658 C SER A 41 1.382 5.027 2.651 1.00 0.00 C ATOM 659 O SER A 41 1.727 3.856 2.491 1.00 0.00 O ATOM 660 CB SER A 41 0.867 6.185 0.487 1.00 0.00 C ATOM 661 OG SER A 41 -0.121 6.177 -0.531 1.00 0.00 O ATOM 0 HA SER A 41 -0.431 4.871 1.541 1.00 0.00 H new ATOM 0 HB2 SER A 41 1.236 7.200 0.636 1.00 0.00 H new ATOM 0 HB3 SER A 41 1.719 5.578 0.180 1.00 0.00 H new ATOM 0 HG SER A 41 -0.097 7.028 -1.016 1.00 0.00 H new ATOM 667 N ALA A 42 1.893 5.806 3.589 1.00 0.00 N ATOM 668 CA ALA A 42 2.904 5.317 4.502 1.00 0.00 C ATOM 669 C ALA A 42 2.264 4.339 5.483 1.00 0.00 C ATOM 670 O ALA A 42 2.934 3.489 6.065 1.00 0.00 O ATOM 671 CB ALA A 42 3.569 6.468 5.240 1.00 0.00 C ATOM 0 H ALA A 42 1.623 6.779 3.736 1.00 0.00 H new ATOM 0 HA ALA A 42 3.679 4.800 3.936 1.00 0.00 H new ATOM 0 HB1 ALA A 42 4.325 6.076 5.920 1.00 0.00 H new ATOM 0 HB2 ALA A 42 4.041 7.137 4.521 1.00 0.00 H new ATOM 0 HB3 ALA A 42 2.819 7.017 5.809 1.00 0.00 H new ATOM 677 N ASN A 43 0.947 4.473 5.644 1.00 0.00 N ATOM 678 CA ASN A 43 0.184 3.614 6.534 1.00 0.00 C ATOM 679 C ASN A 43 0.041 2.239 5.916 1.00 0.00 C ATOM 680 O ASN A 43 0.272 1.216 6.560 1.00 0.00 O ATOM 681 CB ASN A 43 -1.202 4.216 6.745 1.00 0.00 C ATOM 682 CG ASN A 43 -1.230 5.241 7.862 1.00 0.00 C ATOM 683 OD1 ASN A 43 -0.191 5.756 8.273 1.00 0.00 O ATOM 684 ND2 ASN A 43 -2.424 5.541 8.360 1.00 0.00 N ATOM 0 H ASN A 43 0.387 5.177 5.162 1.00 0.00 H new ATOM 0 HA ASN A 43 0.702 3.530 7.490 1.00 0.00 H new ATOM 0 HB2 ASN A 43 -1.535 4.684 5.819 1.00 0.00 H new ATOM 0 HB3 ASN A 43 -1.910 3.418 6.971 1.00 0.00 H new ATOM 0 HD21 ASN A 43 -2.505 6.223 9.114 1.00 0.00 H new ATOM 0 HD22 ASN A 43 -3.260 5.089 7.989 1.00 0.00 H new ATOM 691 N VAL A 44 -0.330 2.237 4.645 1.00 0.00 N ATOM 692 CA VAL A 44 -0.499 1.008 3.897 1.00 0.00 C ATOM 693 C VAL A 44 0.800 0.219 3.854 1.00 0.00 C ATOM 694 O VAL A 44 0.810 -0.980 4.104 1.00 0.00 O ATOM 695 CB VAL A 44 -0.983 1.255 2.456 1.00 0.00 C ATOM 696 CG1 VAL A 44 -2.482 1.095 2.375 1.00 0.00 C ATOM 697 CG2 VAL A 44 -0.594 2.620 1.920 1.00 0.00 C ATOM 0 H VAL A 44 -0.521 3.083 4.109 1.00 0.00 H new ATOM 0 HA VAL A 44 -1.266 0.436 4.420 1.00 0.00 H new ATOM 0 HB VAL A 44 -0.486 0.510 1.834 1.00 0.00 H new ATOM 0 HG11 VAL A 44 -2.812 1.272 1.351 1.00 0.00 H new ATOM 0 HG12 VAL A 44 -2.757 0.084 2.675 1.00 0.00 H new ATOM 0 HG13 VAL A 44 -2.961 1.813 3.040 1.00 0.00 H new ATOM 0 HG21 VAL A 44 -0.965 2.730 0.901 1.00 0.00 H new ATOM 0 HG22 VAL A 44 -1.029 3.396 2.550 1.00 0.00 H new ATOM 0 HG23 VAL A 44 0.492 2.716 1.923 1.00 0.00 H new ATOM 707 N LEU A 45 1.895 0.902 3.543 1.00 0.00 N ATOM 708 CA LEU A 45 3.200 0.262 3.476 1.00 0.00 C ATOM 709 C LEU A 45 3.654 -0.157 4.867 1.00 0.00 C ATOM 710 O LEU A 45 4.261 -1.214 5.041 1.00 0.00 O ATOM 711 CB LEU A 45 4.235 1.183 2.822 1.00 0.00 C ATOM 712 CG LEU A 45 4.515 2.502 3.548 1.00 0.00 C ATOM 713 CD1 LEU A 45 5.396 2.268 4.767 1.00 0.00 C ATOM 714 CD2 LEU A 45 5.171 3.494 2.597 1.00 0.00 C ATOM 0 H LEU A 45 1.904 1.900 3.333 1.00 0.00 H new ATOM 0 HA LEU A 45 3.110 -0.630 2.855 1.00 0.00 H new ATOM 0 HB2 LEU A 45 5.173 0.635 2.731 1.00 0.00 H new ATOM 0 HB3 LEU A 45 3.900 1.412 1.810 1.00 0.00 H new ATOM 0 HG LEU A 45 3.567 2.919 3.889 1.00 0.00 H new ATOM 0 HD11 LEU A 45 5.583 3.218 5.268 1.00 0.00 H new ATOM 0 HD12 LEU A 45 4.893 1.588 5.454 1.00 0.00 H new ATOM 0 HD13 LEU A 45 6.344 1.831 4.452 1.00 0.00 H new ATOM 0 HD21 LEU A 45 5.366 4.428 3.123 1.00 0.00 H new ATOM 0 HD22 LEU A 45 6.111 3.081 2.232 1.00 0.00 H new ATOM 0 HD23 LEU A 45 4.506 3.684 1.754 1.00 0.00 H new ATOM 725 N ALA A 46 3.336 0.665 5.864 1.00 0.00 N ATOM 726 CA ALA A 46 3.694 0.353 7.240 1.00 0.00 C ATOM 727 C ALA A 46 3.055 -0.968 7.635 1.00 0.00 C ATOM 728 O ALA A 46 3.728 -1.913 8.065 1.00 0.00 O ATOM 729 CB ALA A 46 3.242 1.468 8.172 1.00 0.00 C ATOM 0 H ALA A 46 2.835 1.545 5.744 1.00 0.00 H new ATOM 0 HA ALA A 46 4.777 0.266 7.322 1.00 0.00 H new ATOM 0 HB1 ALA A 46 3.517 1.219 9.197 1.00 0.00 H new ATOM 0 HB2 ALA A 46 3.724 2.402 7.883 1.00 0.00 H new ATOM 0 HB3 ALA A 46 2.160 1.583 8.104 1.00 0.00 H new ATOM 735 N GLU A 47 1.746 -1.049 7.442 1.00 0.00 N ATOM 736 CA GLU A 47 1.029 -2.268 7.736 1.00 0.00 C ATOM 737 C GLU A 47 1.360 -3.304 6.680 1.00 0.00 C ATOM 738 O GLU A 47 1.383 -4.499 6.961 1.00 0.00 O ATOM 739 CB GLU A 47 -0.478 -2.020 7.778 1.00 0.00 C ATOM 740 CG GLU A 47 -0.942 -1.314 9.040 1.00 0.00 C ATOM 741 CD GLU A 47 -2.161 -1.969 9.662 1.00 0.00 C ATOM 742 OE1 GLU A 47 -2.033 -3.105 10.163 1.00 0.00 O ATOM 743 OE2 GLU A 47 -3.244 -1.346 9.644 1.00 0.00 O ATOM 0 H GLU A 47 1.168 -0.288 7.086 1.00 0.00 H new ATOM 0 HA GLU A 47 1.334 -2.631 8.717 1.00 0.00 H new ATOM 0 HB2 GLU A 47 -0.764 -1.424 6.912 1.00 0.00 H new ATOM 0 HB3 GLU A 47 -0.998 -2.974 7.693 1.00 0.00 H new ATOM 0 HG2 GLU A 47 -0.129 -1.305 9.766 1.00 0.00 H new ATOM 0 HG3 GLU A 47 -1.172 -0.275 8.806 1.00 0.00 H new ATOM 750 N ALA A 48 1.640 -2.835 5.458 1.00 0.00 N ATOM 751 CA ALA A 48 1.987 -3.735 4.366 1.00 0.00 C ATOM 752 C ALA A 48 3.003 -4.770 4.820 1.00 0.00 C ATOM 753 O ALA A 48 2.972 -5.925 4.396 1.00 0.00 O ATOM 754 CB ALA A 48 2.536 -2.967 3.187 1.00 0.00 C ATOM 0 H ALA A 48 1.632 -1.846 5.208 1.00 0.00 H new ATOM 0 HA ALA A 48 1.075 -4.246 4.059 1.00 0.00 H new ATOM 0 HB1 ALA A 48 2.787 -3.662 2.385 1.00 0.00 H new ATOM 0 HB2 ALA A 48 1.786 -2.260 2.832 1.00 0.00 H new ATOM 0 HB3 ALA A 48 3.431 -2.425 3.491 1.00 0.00 H new ATOM 760 N GLN A 49 3.903 -4.334 5.686 1.00 0.00 N ATOM 761 CA GLN A 49 4.944 -5.197 6.214 1.00 0.00 C ATOM 762 C GLN A 49 4.391 -6.129 7.284 1.00 0.00 C ATOM 763 O GLN A 49 4.871 -7.248 7.446 1.00 0.00 O ATOM 764 CB GLN A 49 6.070 -4.349 6.795 1.00 0.00 C ATOM 765 CG GLN A 49 7.203 -4.091 5.818 1.00 0.00 C ATOM 766 CD GLN A 49 8.382 -3.389 6.465 1.00 0.00 C ATOM 767 OE1 GLN A 49 9.517 -3.858 6.387 1.00 0.00 O ATOM 768 NE2 GLN A 49 8.116 -2.260 7.111 1.00 0.00 N ATOM 0 H GLN A 49 3.932 -3.378 6.040 1.00 0.00 H new ATOM 0 HA GLN A 49 5.331 -5.807 5.398 1.00 0.00 H new ATOM 0 HB2 GLN A 49 5.661 -3.394 7.125 1.00 0.00 H new ATOM 0 HB3 GLN A 49 6.470 -4.847 7.679 1.00 0.00 H new ATOM 0 HG2 GLN A 49 7.536 -5.039 5.395 1.00 0.00 H new ATOM 0 HG3 GLN A 49 6.834 -3.485 4.990 1.00 0.00 H new ATOM 0 HE21 GLN A 49 7.159 -1.908 7.150 1.00 0.00 H new ATOM 0 HE22 GLN A 49 8.868 -1.745 7.568 1.00 0.00 H new ATOM 777 N LYS A 50 3.379 -5.666 8.015 1.00 0.00 N ATOM 778 CA LYS A 50 2.783 -6.484 9.064 1.00 0.00 C ATOM 779 C LYS A 50 1.949 -7.607 8.464 1.00 0.00 C ATOM 780 O LYS A 50 2.205 -8.783 8.710 1.00 0.00 O ATOM 781 CB LYS A 50 1.910 -5.633 9.992 1.00 0.00 C ATOM 782 CG LYS A 50 1.052 -6.457 10.947 1.00 0.00 C ATOM 783 CD LYS A 50 0.081 -5.579 11.720 1.00 0.00 C ATOM 784 CE LYS A 50 0.702 -5.063 13.009 1.00 0.00 C ATOM 785 NZ LYS A 50 1.840 -4.138 12.747 1.00 0.00 N ATOM 0 H LYS A 50 2.961 -4.743 7.902 1.00 0.00 H new ATOM 0 HA LYS A 50 3.596 -6.918 9.647 1.00 0.00 H new ATOM 0 HB2 LYS A 50 2.551 -4.969 10.573 1.00 0.00 H new ATOM 0 HB3 LYS A 50 1.261 -5.000 9.387 1.00 0.00 H new ATOM 0 HG2 LYS A 50 0.497 -7.207 10.384 1.00 0.00 H new ATOM 0 HG3 LYS A 50 1.695 -6.993 11.645 1.00 0.00 H new ATOM 0 HD2 LYS A 50 -0.223 -4.737 11.099 1.00 0.00 H new ATOM 0 HD3 LYS A 50 -0.820 -6.147 11.951 1.00 0.00 H new ATOM 0 HE2 LYS A 50 -0.057 -4.547 13.596 1.00 0.00 H new ATOM 0 HE3 LYS A 50 1.049 -5.905 13.607 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 1.972 -3.510 13.565 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 2.707 -4.690 12.591 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 1.636 -3.567 11.902 1.00 0.00 H new ATOM 799 N LEU A 51 0.941 -7.230 7.684 1.00 0.00 N ATOM 800 CA LEU A 51 0.049 -8.204 7.052 1.00 0.00 C ATOM 801 C LEU A 51 0.847 -9.330 6.418 1.00 0.00 C ATOM 802 O LEU A 51 0.586 -10.508 6.657 1.00 0.00 O ATOM 803 CB LEU A 51 -0.860 -7.586 5.969 1.00 0.00 C ATOM 804 CG LEU A 51 -0.848 -6.059 5.809 1.00 0.00 C ATOM 805 CD1 LEU A 51 -0.439 -5.681 4.396 1.00 0.00 C ATOM 806 CD2 LEU A 51 -2.212 -5.472 6.144 1.00 0.00 C ATOM 0 H LEU A 51 0.719 -6.257 7.472 1.00 0.00 H new ATOM 0 HA LEU A 51 -0.586 -8.582 7.853 1.00 0.00 H new ATOM 0 HB2 LEU A 51 -0.584 -8.025 5.010 1.00 0.00 H new ATOM 0 HB3 LEU A 51 -1.885 -7.893 6.177 1.00 0.00 H new ATOM 0 HG LEU A 51 -0.119 -5.645 6.506 1.00 0.00 H new ATOM 0 HD11 LEU A 51 -0.435 -4.596 4.297 1.00 0.00 H new ATOM 0 HD12 LEU A 51 0.559 -6.068 4.190 1.00 0.00 H new ATOM 0 HD13 LEU A 51 -1.147 -6.108 3.686 1.00 0.00 H new ATOM 0 HD21 LEU A 51 -2.181 -4.389 6.024 1.00 0.00 H new ATOM 0 HD22 LEU A 51 -2.963 -5.890 5.473 1.00 0.00 H new ATOM 0 HD23 LEU A 51 -2.470 -5.716 7.175 1.00 0.00 H new ATOM 818 N ASN A 52 1.825 -8.960 5.607 1.00 0.00 N ATOM 819 CA ASN A 52 2.660 -9.946 4.940 1.00 0.00 C ATOM 820 C ASN A 52 3.210 -10.935 5.947 1.00 0.00 C ATOM 821 O ASN A 52 3.341 -12.126 5.665 1.00 0.00 O ATOM 822 CB ASN A 52 3.812 -9.264 4.218 1.00 0.00 C ATOM 823 CG ASN A 52 4.660 -10.244 3.439 1.00 0.00 C ATOM 824 OD1 ASN A 52 4.337 -10.430 2.168 1.00 0.00 O flip ATOM 825 ND2 ASN A 52 5.603 -10.828 3.974 1.00 0.00 N flip ATOM 0 H ASN A 52 2.059 -7.990 5.395 1.00 0.00 H new ATOM 0 HA ASN A 52 2.047 -10.477 4.212 1.00 0.00 H new ATOM 0 HB2 ASN A 52 3.416 -8.509 3.539 1.00 0.00 H new ATOM 0 HB3 ASN A 52 4.436 -8.744 4.944 1.00 0.00 H new ATOM 0 HD21 ASN A 52 5.818 -10.656 4.956 1.00 0.00 H new ATOM 0 HD22 ASN A 52 6.169 -11.484 3.435 1.00 0.00 H new ATOM 832 N ASP A 53 3.528 -10.427 7.128 1.00 0.00 N ATOM 833 CA ASP A 53 4.062 -11.264 8.181 1.00 0.00 C ATOM 834 C ASP A 53 2.936 -11.879 9.008 1.00 0.00 C ATOM 835 O ASP A 53 3.108 -12.933 9.620 1.00 0.00 O ATOM 836 CB ASP A 53 5.008 -10.476 9.083 1.00 0.00 C ATOM 837 CG ASP A 53 5.958 -9.593 8.298 1.00 0.00 C ATOM 838 OD1 ASP A 53 6.146 -9.848 7.091 1.00 0.00 O ATOM 839 OD2 ASP A 53 6.515 -8.645 8.892 1.00 0.00 O ATOM 0 H ASP A 53 3.425 -9.443 7.377 1.00 0.00 H new ATOM 0 HA ASP A 53 4.628 -12.068 7.710 1.00 0.00 H new ATOM 0 HB2 ASP A 53 4.424 -9.859 9.766 1.00 0.00 H new ATOM 0 HB3 ASP A 53 5.584 -11.170 9.695 1.00 0.00 H new ATOM 844 N VAL A 54 1.786 -11.205 9.032 1.00 0.00 N ATOM 845 CA VAL A 54 0.637 -11.676 9.790 1.00 0.00 C ATOM 846 C VAL A 54 0.274 -13.110 9.403 1.00 0.00 C ATOM 847 O VAL A 54 -0.336 -13.841 10.184 1.00 0.00 O ATOM 848 CB VAL A 54 -0.593 -10.747 9.605 1.00 0.00 C ATOM 849 CG1 VAL A 54 -1.362 -11.067 8.328 1.00 0.00 C ATOM 850 CG2 VAL A 54 -1.514 -10.859 10.803 1.00 0.00 C ATOM 0 H VAL A 54 1.630 -10.330 8.532 1.00 0.00 H new ATOM 0 HA VAL A 54 0.920 -11.657 10.843 1.00 0.00 H new ATOM 0 HB VAL A 54 -0.222 -9.725 9.521 1.00 0.00 H new ATOM 0 HG11 VAL A 54 -2.214 -10.394 8.238 1.00 0.00 H new ATOM 0 HG12 VAL A 54 -0.706 -10.939 7.467 1.00 0.00 H new ATOM 0 HG13 VAL A 54 -1.716 -12.097 8.365 1.00 0.00 H new ATOM 0 HG21 VAL A 54 -2.374 -10.204 10.664 1.00 0.00 H new ATOM 0 HG22 VAL A 54 -1.856 -11.889 10.904 1.00 0.00 H new ATOM 0 HG23 VAL A 54 -0.976 -10.565 11.704 1.00 0.00 H new