USER MOD reduce.3.24.130724 H: found=0, std=0, add=314, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 315 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 318 HIS : +bothHN:sc= -2.42! C(o=-0.82!,f=-17!) USER MOD Set 1.2: B 211 TYR OH : rot 180:sc= -0.417 USER MOD Set 1.3: B 214 TYR OH : rot -121:sc= 2.02 USER MOD Set 2.1: A 320 ASN : amide:sc= 0.0458 K(o=1.1,f=-0.93) USER MOD Set 2.2: A 322 THR OG1 : rot 140:sc= 1.05 USER MOD Set 3.1: A 308 THR OG1 : rot -80:sc= 0.469 USER MOD Set 3.2: A 310 THR OG1 : rot 51:sc= 0.733 USER MOD Single : A 307 ASN : amide:sc= -0.158 K(o=-0.16,f=-4.5!) USER MOD Single : A 314 TYR OH : rot 171:sc= 0.923 USER MOD Single : A 319 ASN : amide:sc= -0.114 K(o=-0.11,f=-2.3!) USER MOD Single : A 323 THR OG1 : rot -140:sc= -2.55! USER MOD Single : A 324 GLN : amide:sc= -0.726 K(o=-0.73,f=-5.2!) USER MOD Single : A 326 THR OG1 : rot 180:sc= 0 USER MOD Single : B 212 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 24 N LEU A 299 5.908 5.434 10.083 1.00 15.00 N ATOM 25 CA LEU A 299 5.508 5.639 8.699 1.00 15.00 C ATOM 26 C LEU A 299 6.448 6.631 8.021 1.00 15.00 C ATOM 27 O LEU A 299 6.523 7.795 8.421 1.00 15.00 O ATOM 28 CB LEU A 299 4.068 6.155 8.626 1.00 15.00 C ATOM 29 CG LEU A 299 3.455 6.176 7.225 1.00 15.00 C ATOM 30 CD1 LEU A 299 3.183 4.762 6.737 1.00 15.00 C ATOM 31 CD2 LEU A 299 2.177 6.999 7.215 1.00 15.00 C ATOM 0 HA LEU A 299 5.564 4.682 8.180 1.00 15.00 H new ATOM 0 HB2 LEU A 299 3.444 5.535 9.269 1.00 15.00 H new ATOM 0 HB3 LEU A 299 4.040 7.166 9.033 1.00 15.00 H new ATOM 0 HG LEU A 299 4.170 6.641 6.545 1.00 15.00 H new ATOM 0 HD11 LEU A 299 2.747 4.799 5.739 1.00 15.00 H new ATOM 0 HD12 LEU A 299 4.118 4.202 6.704 1.00 15.00 H new ATOM 0 HD13 LEU A 299 2.489 4.269 7.418 1.00 15.00 H new ATOM 0 HD21 LEU A 299 1.755 7.003 6.210 1.00 15.00 H new ATOM 0 HD22 LEU A 299 1.458 6.563 7.909 1.00 15.00 H new ATOM 0 HD23 LEU A 299 2.400 8.022 7.519 1.00 15.00 H new ATOM 43 N PRO A 300 7.183 6.181 6.997 1.00 15.00 N ATOM 44 CA PRO A 300 8.118 7.036 6.256 1.00 15.00 C ATOM 45 C PRO A 300 7.385 8.131 5.478 1.00 15.00 C ATOM 46 O PRO A 300 6.316 7.890 4.921 1.00 15.00 O ATOM 47 CB PRO A 300 8.811 6.064 5.292 1.00 15.00 C ATOM 48 CG PRO A 300 8.504 4.698 5.813 1.00 15.00 C ATOM 49 CD PRO A 300 7.164 4.809 6.468 1.00 15.00 C ATOM 0 HA PRO A 300 8.811 7.558 6.915 1.00 15.00 H new ATOM 0 HB2 PRO A 300 8.440 6.189 4.275 1.00 15.00 H new ATOM 0 HB3 PRO A 300 9.886 6.240 5.263 1.00 15.00 H new ATOM 0 HG2 PRO A 300 8.486 3.966 5.006 1.00 15.00 H new ATOM 0 HG3 PRO A 300 9.262 4.370 6.524 1.00 15.00 H new ATOM 0 HD2 PRO A 300 6.351 4.659 5.758 1.00 15.00 H new ATOM 0 HD3 PRO A 300 7.036 4.070 7.259 1.00 15.00 H new ATOM 57 N PRO A 301 7.968 9.341 5.408 1.00 15.00 N ATOM 58 CA PRO A 301 7.318 10.511 4.792 1.00 15.00 C ATOM 59 C PRO A 301 7.083 10.368 3.285 1.00 15.00 C ATOM 60 O PRO A 301 6.298 11.119 2.699 1.00 15.00 O ATOM 61 CB PRO A 301 8.292 11.657 5.071 1.00 15.00 C ATOM 62 CG PRO A 301 9.610 10.997 5.291 1.00 15.00 C ATOM 63 CD PRO A 301 9.306 9.674 5.933 1.00 15.00 C ATOM 0 HA PRO A 301 6.321 10.660 5.205 1.00 15.00 H new ATOM 0 HB2 PRO A 301 8.334 12.353 4.233 1.00 15.00 H new ATOM 0 HB3 PRO A 301 7.987 12.230 5.946 1.00 15.00 H new ATOM 0 HG2 PRO A 301 10.141 10.861 4.349 1.00 15.00 H new ATOM 0 HG3 PRO A 301 10.249 11.605 5.932 1.00 15.00 H new ATOM 0 HD2 PRO A 301 10.043 8.918 5.664 1.00 15.00 H new ATOM 0 HD3 PRO A 301 9.305 9.746 7.021 1.00 15.00 H new ATOM 71 N GLY A 302 7.785 9.434 2.659 1.00 15.00 N ATOM 72 CA GLY A 302 7.598 9.185 1.241 1.00 15.00 C ATOM 73 C GLY A 302 6.600 8.072 0.990 1.00 15.00 C ATOM 74 O GLY A 302 6.104 7.900 -0.128 1.00 15.00 O ATOM 0 H GLY A 302 8.483 8.842 3.108 1.00 15.00 H new ATOM 0 HA2 GLY A 302 7.254 10.098 0.754 1.00 15.00 H new ATOM 0 HA3 GLY A 302 8.555 8.924 0.789 1.00 15.00 H new ATOM 78 N TRP A 303 6.308 7.321 2.040 1.00 15.00 N ATOM 79 CA TRP A 303 5.427 6.168 1.952 1.00 15.00 C ATOM 80 C TRP A 303 3.993 6.550 2.252 1.00 15.00 C ATOM 81 O TRP A 303 3.738 7.446 3.053 1.00 15.00 O ATOM 82 CB TRP A 303 5.868 5.103 2.934 1.00 15.00 C ATOM 83 CG TRP A 303 6.912 4.196 2.391 1.00 15.00 C ATOM 84 CD1 TRP A 303 8.251 4.439 2.293 1.00 15.00 C ATOM 85 CD2 TRP A 303 6.699 2.890 1.865 1.00 15.00 C ATOM 86 NE1 TRP A 303 8.882 3.349 1.763 1.00 15.00 N ATOM 87 CE2 TRP A 303 7.947 2.389 1.490 1.00 15.00 C ATOM 88 CE3 TRP A 303 5.574 2.088 1.678 1.00 15.00 C ATOM 89 CZ2 TRP A 303 8.100 1.132 0.951 1.00 15.00 C ATOM 90 CZ3 TRP A 303 5.737 0.836 1.137 1.00 15.00 C ATOM 91 CH2 TRP A 303 6.991 0.366 0.780 1.00 15.00 C ATOM 0 H TRP A 303 6.675 7.493 2.976 1.00 15.00 H new ATOM 0 HA TRP A 303 5.483 5.784 0.933 1.00 15.00 H new ATOM 0 HB2 TRP A 303 6.248 5.585 3.835 1.00 15.00 H new ATOM 0 HB3 TRP A 303 5.002 4.512 3.231 1.00 15.00 H new ATOM 0 HD1 TRP A 303 8.739 5.356 2.590 1.00 15.00 H new ATOM 0 HE1 TRP A 303 9.885 3.265 1.598 1.00 15.00 H new ATOM 0 HE3 TRP A 303 4.592 2.445 1.953 1.00 15.00 H new ATOM 0 HZ2 TRP A 303 9.076 0.764 0.671 1.00 15.00 H new ATOM 0 HZ3 TRP A 303 4.872 0.206 0.987 1.00 15.00 H new ATOM 0 HH2 TRP A 303 7.088 -0.624 0.360 1.00 15.00 H new ATOM 102 N GLU A 304 3.057 5.834 1.648 1.00 15.00 N ATOM 103 CA GLU A 304 1.639 6.169 1.812 1.00 15.00 C ATOM 104 C GLU A 304 0.803 4.918 2.087 1.00 15.00 C ATOM 105 O GLU A 304 0.541 4.129 1.198 1.00 15.00 O ATOM 106 CB GLU A 304 1.146 6.907 0.558 1.00 15.00 C ATOM 107 CG GLU A 304 1.732 8.300 0.409 1.00 15.00 C ATOM 108 CD GLU A 304 0.945 9.372 1.142 1.00 15.00 C ATOM 109 OE1 GLU A 304 0.921 9.358 2.385 1.00 15.00 O ATOM 110 OE2 GLU A 304 0.369 10.256 0.462 1.00 15.00 O1- ATOM 0 H GLU A 304 3.242 5.030 1.049 1.00 15.00 H new ATOM 0 HA GLU A 304 1.524 6.823 2.676 1.00 15.00 H new ATOM 0 HB2 GLU A 304 1.399 6.318 -0.324 1.00 15.00 H new ATOM 0 HB3 GLU A 304 0.059 6.980 0.592 1.00 15.00 H new ATOM 0 HG2 GLU A 304 2.757 8.296 0.780 1.00 15.00 H new ATOM 0 HG3 GLU A 304 1.778 8.555 -0.650 1.00 15.00 H new ATOM 117 N ILE A 305 0.385 4.733 3.330 1.00 15.00 N ATOM 118 CA ILE A 305 -0.277 3.492 3.734 1.00 15.00 C ATOM 119 C ILE A 305 -1.796 3.560 3.552 1.00 15.00 C ATOM 120 O ILE A 305 -2.444 4.487 4.035 1.00 15.00 O ATOM 121 CB ILE A 305 0.052 3.141 5.207 1.00 15.00 C ATOM 122 CG1 ILE A 305 -0.745 1.915 5.665 1.00 15.00 C ATOM 123 CG2 ILE A 305 -0.227 4.329 6.119 1.00 15.00 C ATOM 124 CD1 ILE A 305 -0.401 1.456 7.065 1.00 15.00 C ATOM 0 H ILE A 305 0.490 5.420 4.077 1.00 15.00 H new ATOM 0 HA ILE A 305 0.108 2.709 3.081 1.00 15.00 H new ATOM 0 HB ILE A 305 1.114 2.902 5.269 1.00 15.00 H new ATOM 0 HG12 ILE A 305 -1.809 2.146 5.619 1.00 15.00 H new ATOM 0 HG13 ILE A 305 -0.566 1.095 4.969 1.00 15.00 H new ATOM 0 HG21 ILE A 305 0.011 4.061 7.148 1.00 15.00 H new ATOM 0 HG22 ILE A 305 0.388 5.175 5.813 1.00 15.00 H new ATOM 0 HG23 ILE A 305 -1.280 4.602 6.049 1.00 15.00 H new ATOM 0 HD11 ILE A 305 -1.004 0.585 7.321 1.00 15.00 H new ATOM 0 HD12 ILE A 305 0.656 1.193 7.112 1.00 15.00 H new ATOM 0 HD13 ILE A 305 -0.607 2.260 7.772 1.00 15.00 H new ATOM 136 N ARG A 306 -2.362 2.579 2.840 1.00 15.00 N ATOM 137 CA ARG A 306 -3.811 2.474 2.710 1.00 15.00 C ATOM 138 C ARG A 306 -4.272 1.017 2.758 1.00 15.00 C ATOM 139 O ARG A 306 -3.638 0.117 2.192 1.00 15.00 O ATOM 140 CB ARG A 306 -4.315 3.142 1.426 1.00 15.00 C ATOM 141 CG ARG A 306 -4.028 4.631 1.368 1.00 15.00 C ATOM 142 CD ARG A 306 -5.076 5.379 0.568 1.00 15.00 C ATOM 143 NE ARG A 306 -6.437 5.073 1.016 1.00 15.00 N ATOM 144 CZ ARG A 306 -7.049 5.671 2.044 1.00 15.00 C ATOM 145 NH1 ARG A 306 -6.417 6.596 2.760 1.00 15.00 N1+ ATOM 146 NH2 ARG A 306 -8.293 5.332 2.360 1.00 15.00 N ATOM 0 H ARG A 306 -1.839 1.853 2.350 1.00 15.00 H new ATOM 0 HA ARG A 306 -4.242 3.002 3.561 1.00 15.00 H new ATOM 0 HB2 ARG A 306 -3.852 2.657 0.567 1.00 15.00 H new ATOM 0 HB3 ARG A 306 -5.390 2.983 1.341 1.00 15.00 H new ATOM 0 HG2 ARG A 306 -3.989 5.033 2.381 1.00 15.00 H new ATOM 0 HG3 ARG A 306 -3.047 4.794 0.923 1.00 15.00 H new ATOM 0 HD2 ARG A 306 -4.899 6.451 0.654 1.00 15.00 H new ATOM 0 HD3 ARG A 306 -4.976 5.123 -0.487 1.00 15.00 H new ATOM 0 HE ARG A 306 -6.953 4.354 0.509 1.00 15.00 H new ATOM 0 HH11 ARG A 306 -5.458 6.854 2.527 1.00 15.00 H new ATOM 0 HH12 ARG A 306 -6.891 7.047 3.542 1.00 15.00 H new ATOM 0 HH21 ARG A 306 -8.780 4.617 1.819 1.00 15.00 H new ATOM 0 HH22 ARG A 306 -8.762 5.786 3.143 1.00 15.00 H new ATOM 160 N ASN A 307 -5.395 0.803 3.429 1.00 15.00 N ATOM 161 CA ASN A 307 -5.976 -0.522 3.580 1.00 15.00 C ATOM 162 C ASN A 307 -7.295 -0.597 2.799 1.00 15.00 C ATOM 163 O ASN A 307 -8.125 0.309 2.903 1.00 15.00 O ATOM 164 CB ASN A 307 -6.245 -0.793 5.066 1.00 15.00 C ATOM 165 CG ASN A 307 -6.513 -2.256 5.385 1.00 15.00 C ATOM 166 OD1 ASN A 307 -6.937 -3.037 4.535 1.00 15.00 O ATOM 167 ND2 ASN A 307 -6.286 -2.633 6.634 1.00 15.00 N ATOM 0 H ASN A 307 -5.929 1.544 3.884 1.00 15.00 H new ATOM 0 HA ASN A 307 -5.283 -1.269 3.192 1.00 15.00 H new ATOM 0 HB2 ASN A 307 -5.388 -0.455 5.648 1.00 15.00 H new ATOM 0 HB3 ASN A 307 -7.101 -0.199 5.385 1.00 15.00 H new ATOM 0 HD21 ASN A 307 -6.463 -3.597 6.916 1.00 15.00 H new ATOM 0 HD22 ASN A 307 -5.934 -1.959 7.314 1.00 15.00 H new ATOM 174 N THR A 308 -7.498 -1.661 2.029 1.00 15.00 N ATOM 175 CA THR A 308 -8.758 -1.854 1.329 1.00 15.00 C ATOM 176 C THR A 308 -9.720 -2.640 2.207 1.00 15.00 C ATOM 177 O THR A 308 -9.286 -3.483 2.996 1.00 15.00 O ATOM 178 CB THR A 308 -8.562 -2.605 -0.002 1.00 15.00 C ATOM 179 OG1 THR A 308 -7.327 -3.338 0.028 1.00 15.00 O ATOM 180 CG2 THR A 308 -8.583 -1.653 -1.192 1.00 15.00 C ATOM 0 H THR A 308 -6.809 -2.398 1.876 1.00 15.00 H new ATOM 0 HA THR A 308 -9.167 -0.868 1.109 1.00 15.00 H new ATOM 0 HB THR A 308 -9.393 -3.300 -0.122 1.00 15.00 H new ATOM 0 HG1 THR A 308 -6.581 -2.730 -0.157 1.00 15.00 H new ATOM 0 HG21 THR A 308 -8.442 -2.219 -2.113 1.00 15.00 H new ATOM 0 HG22 THR A 308 -9.542 -1.136 -1.227 1.00 15.00 H new ATOM 0 HG23 THR A 308 -7.780 -0.923 -1.088 1.00 15.00 H new ATOM 188 N ALA A 309 -11.019 -2.386 2.045 1.00 15.00 N ATOM 189 CA ALA A 309 -12.053 -3.042 2.847 1.00 15.00 C ATOM 190 C ALA A 309 -12.011 -4.553 2.667 1.00 15.00 C ATOM 191 O ALA A 309 -12.554 -5.303 3.474 1.00 15.00 O ATOM 192 CB ALA A 309 -13.429 -2.506 2.478 1.00 15.00 C ATOM 0 H ALA A 309 -11.383 -1.724 1.359 1.00 15.00 H new ATOM 0 HA ALA A 309 -11.857 -2.820 3.896 1.00 15.00 H new ATOM 0 HB1 ALA A 309 -14.187 -3.003 3.083 1.00 15.00 H new ATOM 0 HB2 ALA A 309 -13.463 -1.433 2.664 1.00 15.00 H new ATOM 0 HB3 ALA A 309 -13.623 -2.698 1.423 1.00 15.00 H new ATOM 198 N THR A 310 -11.359 -4.987 1.598 1.00 15.00 N ATOM 199 CA THR A 310 -11.128 -6.402 1.350 1.00 15.00 C ATOM 200 C THR A 310 -10.200 -7.007 2.411 1.00 15.00 C ATOM 201 O THR A 310 -10.095 -8.226 2.535 1.00 15.00 O ATOM 202 CB THR A 310 -10.518 -6.610 -0.048 1.00 15.00 C ATOM 203 OG1 THR A 310 -9.390 -5.735 -0.218 1.00 15.00 O ATOM 204 CG2 THR A 310 -11.547 -6.332 -1.136 1.00 15.00 C ATOM 0 H THR A 310 -10.977 -4.371 0.881 1.00 15.00 H new ATOM 0 HA THR A 310 -12.092 -6.909 1.403 1.00 15.00 H new ATOM 0 HB THR A 310 -10.196 -7.648 -0.133 1.00 15.00 H new ATOM 0 HG1 THR A 310 -8.782 -5.833 0.545 1.00 15.00 H new ATOM 0 HG21 THR A 310 -11.092 -6.486 -2.115 1.00 15.00 H new ATOM 0 HG22 THR A 310 -12.393 -7.009 -1.018 1.00 15.00 H new ATOM 0 HG23 THR A 310 -11.893 -5.302 -1.055 1.00 15.00 H new ATOM 212 N GLY A 311 -9.527 -6.140 3.163 1.00 15.00 N ATOM 213 CA GLY A 311 -8.627 -6.592 4.203 1.00 15.00 C ATOM 214 C GLY A 311 -7.212 -6.764 3.699 1.00 15.00 C ATOM 215 O GLY A 311 -6.602 -7.815 3.902 1.00 15.00 O ATOM 0 H GLY A 311 -9.592 -5.127 3.067 1.00 15.00 H new ATOM 0 HA2 GLY A 311 -8.634 -5.875 5.024 1.00 15.00 H new ATOM 0 HA3 GLY A 311 -8.985 -7.540 4.605 1.00 15.00 H new ATOM 219 N ARG A 312 -6.689 -5.733 3.041 1.00 15.00 N ATOM 220 CA ARG A 312 -5.358 -5.802 2.436 1.00 15.00 C ATOM 221 C ARG A 312 -4.650 -4.445 2.531 1.00 15.00 C ATOM 222 O ARG A 312 -5.235 -3.418 2.181 1.00 15.00 O ATOM 223 CB ARG A 312 -5.460 -6.215 0.965 1.00 15.00 C ATOM 224 CG ARG A 312 -6.175 -7.527 0.698 1.00 15.00 C ATOM 225 CD ARG A 312 -6.278 -7.783 -0.798 1.00 15.00 C ATOM 226 NE ARG A 312 -7.205 -6.855 -1.447 1.00 15.00 N ATOM 227 CZ ARG A 312 -7.208 -6.578 -2.753 1.00 15.00 C ATOM 228 NH1 ARG A 312 -6.367 -7.198 -3.575 1.00 15.00 N1+ ATOM 229 NH2 ARG A 312 -8.072 -5.692 -3.233 1.00 15.00 N ATOM 0 H ARG A 312 -7.164 -4.840 2.912 1.00 15.00 H new ATOM 0 HA ARG A 312 -4.779 -6.547 2.982 1.00 15.00 H new ATOM 0 HB2 ARG A 312 -5.975 -5.424 0.420 1.00 15.00 H new ATOM 0 HB3 ARG A 312 -4.452 -6.281 0.555 1.00 15.00 H new ATOM 0 HG2 ARG A 312 -5.637 -8.345 1.177 1.00 15.00 H new ATOM 0 HG3 ARG A 312 -7.172 -7.501 1.138 1.00 15.00 H new ATOM 0 HD2 ARG A 312 -5.291 -7.688 -1.252 1.00 15.00 H new ATOM 0 HD3 ARG A 312 -6.610 -8.807 -0.969 1.00 15.00 H new ATOM 0 HE ARG A 312 -7.897 -6.387 -0.861 1.00 15.00 H new ATOM 0 HH11 ARG A 312 -5.714 -7.891 -3.209 1.00 15.00 H new ATOM 0 HH12 ARG A 312 -6.375 -6.981 -4.572 1.00 15.00 H new ATOM 0 HH21 ARG A 312 -8.728 -5.228 -2.605 1.00 15.00 H new ATOM 0 HH22 ARG A 312 -8.080 -5.476 -4.230 1.00 15.00 H new ATOM 243 N VAL A 313 -3.381 -4.440 2.953 1.00 15.00 N ATOM 244 CA VAL A 313 -2.669 -3.185 3.206 1.00 15.00 C ATOM 245 C VAL A 313 -1.587 -2.900 2.151 1.00 15.00 C ATOM 246 O VAL A 313 -0.438 -3.301 2.286 1.00 15.00 O ATOM 247 CB VAL A 313 -2.026 -3.167 4.610 1.00 15.00 C ATOM 248 CG1 VAL A 313 -1.667 -1.748 5.016 1.00 15.00 C ATOM 249 CG2 VAL A 313 -2.951 -3.800 5.640 1.00 15.00 C ATOM 0 H VAL A 313 -2.831 -5.282 3.125 1.00 15.00 H new ATOM 0 HA VAL A 313 -3.423 -2.400 3.146 1.00 15.00 H new ATOM 0 HB VAL A 313 -1.110 -3.756 4.570 1.00 15.00 H new ATOM 0 HG11 VAL A 313 -1.215 -1.757 6.008 1.00 15.00 H new ATOM 0 HG12 VAL A 313 -0.959 -1.332 4.299 1.00 15.00 H new ATOM 0 HG13 VAL A 313 -2.568 -1.135 5.033 1.00 15.00 H new ATOM 0 HG21 VAL A 313 -2.475 -3.775 6.620 1.00 15.00 H new ATOM 0 HG22 VAL A 313 -3.888 -3.245 5.677 1.00 15.00 H new ATOM 0 HG23 VAL A 313 -3.153 -4.834 5.361 1.00 15.00 H new ATOM 259 N TYR A 314 -1.998 -2.210 1.105 1.00 15.00 N ATOM 260 CA TYR A 314 -1.150 -1.738 0.037 1.00 15.00 C ATOM 261 C TYR A 314 -0.618 -0.343 0.364 1.00 15.00 C ATOM 262 O TYR A 314 -1.376 0.611 0.535 1.00 15.00 O ATOM 263 CB TYR A 314 -1.964 -1.696 -1.273 1.00 15.00 C ATOM 264 CG TYR A 314 -3.250 -0.893 -1.151 1.00 15.00 C ATOM 265 CD1 TYR A 314 -4.318 -1.380 -0.414 1.00 15.00 C ATOM 266 CD2 TYR A 314 -3.379 0.369 -1.729 1.00 15.00 C ATOM 267 CE1 TYR A 314 -5.467 -0.645 -0.247 1.00 15.00 C ATOM 268 CE2 TYR A 314 -4.535 1.109 -1.570 1.00 15.00 C ATOM 269 CZ TYR A 314 -5.573 0.597 -0.823 1.00 15.00 C ATOM 270 OH TYR A 314 -6.720 1.331 -0.645 1.00 15.00 O ATOM 0 H TYR A 314 -2.977 -1.954 0.974 1.00 15.00 H new ATOM 0 HA TYR A 314 -0.303 -2.414 -0.079 1.00 15.00 H new ATOM 0 HB2 TYR A 314 -1.348 -1.266 -2.063 1.00 15.00 H new ATOM 0 HB3 TYR A 314 -2.206 -2.715 -1.576 1.00 15.00 H new ATOM 0 HD1 TYR A 314 -4.246 -2.358 0.039 1.00 15.00 H new ATOM 0 HD2 TYR A 314 -2.563 0.774 -2.310 1.00 15.00 H new ATOM 0 HE1 TYR A 314 -6.285 -1.043 0.336 1.00 15.00 H new ATOM 0 HE2 TYR A 314 -4.624 2.083 -2.029 1.00 15.00 H new ATOM 0 HH TYR A 314 -6.587 2.236 -0.996 1.00 15.00 H new ATOM 280 N PHE A 315 0.681 -0.235 0.476 1.00 15.00 N ATOM 281 CA PHE A 315 1.319 1.049 0.659 1.00 15.00 C ATOM 282 C PHE A 315 1.721 1.589 -0.700 1.00 15.00 C ATOM 283 O PHE A 315 2.523 0.988 -1.388 1.00 15.00 O ATOM 284 CB PHE A 315 2.570 0.922 1.528 1.00 15.00 C ATOM 285 CG PHE A 315 2.360 0.378 2.914 1.00 15.00 C ATOM 286 CD1 PHE A 315 1.760 -0.852 3.117 1.00 15.00 C ATOM 287 CD2 PHE A 315 2.798 1.093 4.018 1.00 15.00 C ATOM 288 CE1 PHE A 315 1.596 -1.357 4.386 1.00 15.00 C ATOM 289 CE2 PHE A 315 2.642 0.587 5.293 1.00 15.00 C ATOM 290 CZ PHE A 315 2.037 -0.640 5.475 1.00 15.00 C ATOM 0 H PHE A 315 1.324 -1.026 0.444 1.00 15.00 H new ATOM 0 HA PHE A 315 0.618 1.721 1.155 1.00 15.00 H new ATOM 0 HB2 PHE A 315 3.283 0.279 1.011 1.00 15.00 H new ATOM 0 HB3 PHE A 315 3.031 1.906 1.612 1.00 15.00 H new ATOM 0 HD1 PHE A 315 1.416 -1.423 2.268 1.00 15.00 H new ATOM 0 HD2 PHE A 315 3.266 2.056 3.879 1.00 15.00 H new ATOM 0 HE1 PHE A 315 1.121 -2.317 4.528 1.00 15.00 H new ATOM 0 HE2 PHE A 315 2.992 1.150 6.146 1.00 15.00 H new ATOM 0 HZ PHE A 315 1.910 -1.037 6.471 1.00 15.00 H new ATOM 300 N VAL A 316 1.183 2.714 -1.090 1.00 15.00 N ATOM 301 CA VAL A 316 1.547 3.287 -2.359 1.00 15.00 C ATOM 302 C VAL A 316 2.750 4.216 -2.170 1.00 15.00 C ATOM 303 O VAL A 316 2.712 5.139 -1.354 1.00 15.00 O ATOM 304 CB VAL A 316 0.368 4.040 -3.026 1.00 15.00 C ATOM 305 CG1 VAL A 316 -0.682 3.054 -3.503 1.00 15.00 C ATOM 306 CG2 VAL A 316 -0.273 5.043 -2.083 1.00 15.00 C ATOM 0 H VAL A 316 0.498 3.247 -0.554 1.00 15.00 H new ATOM 0 HA VAL A 316 1.815 2.473 -3.033 1.00 15.00 H new ATOM 0 HB VAL A 316 0.775 4.588 -3.876 1.00 15.00 H new ATOM 0 HG11 VAL A 316 -1.505 3.596 -3.970 1.00 15.00 H new ATOM 0 HG12 VAL A 316 -0.238 2.373 -4.229 1.00 15.00 H new ATOM 0 HG13 VAL A 316 -1.058 2.484 -2.654 1.00 15.00 H new ATOM 0 HG21 VAL A 316 -1.094 5.547 -2.592 1.00 15.00 H new ATOM 0 HG22 VAL A 316 -0.655 4.524 -1.204 1.00 15.00 H new ATOM 0 HG23 VAL A 316 0.470 5.779 -1.775 1.00 15.00 H new ATOM 316 N ASP A 317 3.844 3.947 -2.881 1.00 15.00 N ATOM 317 CA ASP A 317 5.032 4.755 -2.746 1.00 15.00 C ATOM 318 C ASP A 317 4.932 5.876 -3.755 1.00 15.00 C ATOM 319 O ASP A 317 4.811 5.616 -4.952 1.00 15.00 O ATOM 320 CB ASP A 317 6.309 3.962 -3.056 1.00 15.00 C ATOM 321 CG ASP A 317 6.222 2.489 -2.746 1.00 15.00 C ATOM 322 OD1 ASP A 317 6.499 2.110 -1.600 1.00 15.00 O ATOM 323 OD2 ASP A 317 5.946 1.704 -3.676 1.00 15.00 O1- ATOM 0 H ASP A 317 3.922 3.180 -3.549 1.00 15.00 H new ATOM 0 HA ASP A 317 5.093 5.113 -1.718 1.00 15.00 H new ATOM 0 HB2 ASP A 317 6.550 4.084 -4.112 1.00 15.00 H new ATOM 0 HB3 ASP A 317 7.135 4.391 -2.489 1.00 15.00 H new ATOM 328 N HIS A 318 4.979 7.115 -3.289 1.00 15.00 N ATOM 329 CA HIS A 318 4.897 8.256 -4.196 1.00 15.00 C ATOM 330 C HIS A 318 6.192 8.406 -4.987 1.00 15.00 C ATOM 331 O HIS A 318 6.244 9.129 -5.978 1.00 15.00 O ATOM 332 CB HIS A 318 4.587 9.556 -3.449 1.00 15.00 C ATOM 333 CG HIS A 318 3.170 9.682 -2.960 1.00 15.00 C ATOM 334 ND1 HIS A 318 2.117 8.920 -3.432 1.00 15.00 N ATOM 335 CD2 HIS A 318 2.637 10.508 -2.030 1.00 15.00 C ATOM 336 CE1 HIS A 318 1.008 9.275 -2.811 1.00 15.00 C ATOM 337 NE2 HIS A 318 1.290 10.235 -1.950 1.00 15.00 N ATOM 0 H HIS A 318 5.072 7.357 -2.303 1.00 15.00 H new ATOM 0 HA HIS A 318 4.076 8.062 -4.886 1.00 15.00 H new ATOM 0 HB2 HIS A 318 5.259 9.637 -2.595 1.00 15.00 H new ATOM 0 HB3 HIS A 318 4.805 10.397 -4.107 1.00 15.00 H new ATOM 0 HD1 HIS A 318 2.187 8.197 -4.148 1.00 15.00 H new ATOM 0 HD2 HIS A 318 3.172 11.248 -1.454 1.00 15.00 H new ATOM 0 HE1 HIS A 318 0.030 8.850 -2.980 1.00 15.00 H new ATOM 0 HE2 HIS A 318 0.623 10.696 -1.331 1.00 15.00 H new ATOM 346 N ASN A 319 7.236 7.726 -4.529 1.00 15.00 N ATOM 347 CA ASN A 319 8.537 7.776 -5.188 1.00 15.00 C ATOM 348 C ASN A 319 8.534 6.952 -6.470 1.00 15.00 C ATOM 349 O ASN A 319 8.899 7.444 -7.535 1.00 15.00 O ATOM 350 CB ASN A 319 9.641 7.263 -4.255 1.00 15.00 C ATOM 351 CG ASN A 319 9.864 8.156 -3.048 1.00 15.00 C ATOM 352 OD1 ASN A 319 8.944 8.812 -2.561 1.00 15.00 O ATOM 353 ND2 ASN A 319 11.092 8.184 -2.555 1.00 15.00 N ATOM 0 H ASN A 319 7.207 7.131 -3.701 1.00 15.00 H new ATOM 0 HA ASN A 319 8.736 8.818 -5.439 1.00 15.00 H new ATOM 0 HB2 ASN A 319 9.384 6.260 -3.915 1.00 15.00 H new ATOM 0 HB3 ASN A 319 10.572 7.180 -4.815 1.00 15.00 H new ATOM 0 HD21 ASN A 319 11.302 8.764 -1.743 1.00 15.00 H new ATOM 0 HD22 ASN A 319 11.828 7.625 -2.987 1.00 15.00 H new ATOM 360 N ASN A 320 8.127 5.694 -6.358 1.00 15.00 N ATOM 361 CA ASN A 320 8.128 4.786 -7.503 1.00 15.00 C ATOM 362 C ASN A 320 6.760 4.769 -8.182 1.00 15.00 C ATOM 363 O ASN A 320 6.621 4.294 -9.308 1.00 15.00 O ATOM 364 CB ASN A 320 8.512 3.369 -7.054 1.00 15.00 C ATOM 365 CG ASN A 320 8.719 2.403 -8.212 1.00 15.00 C ATOM 366 OD1 ASN A 320 8.417 1.214 -8.102 1.00 15.00 O ATOM 367 ND2 ASN A 320 9.262 2.892 -9.317 1.00 15.00 N ATOM 0 H ASN A 320 7.792 5.278 -5.489 1.00 15.00 H new ATOM 0 HA ASN A 320 8.865 5.143 -8.223 1.00 15.00 H new ATOM 0 HB2 ASN A 320 9.427 3.418 -6.464 1.00 15.00 H new ATOM 0 HB3 ASN A 320 7.732 2.979 -6.400 1.00 15.00 H new ATOM 0 HD21 ASN A 320 9.442 2.278 -10.111 1.00 15.00 H new ATOM 0 HD22 ASN A 320 9.500 3.882 -9.373 1.00 15.00 H new ATOM 374 N ARG A 321 5.760 5.296 -7.478 1.00 15.00 N ATOM 375 CA ARG A 321 4.380 5.324 -7.960 1.00 15.00 C ATOM 376 C ARG A 321 3.826 3.906 -8.083 1.00 15.00 C ATOM 377 O ARG A 321 3.168 3.562 -9.064 1.00 15.00 O ATOM 378 CB ARG A 321 4.272 6.064 -9.297 1.00 15.00 C ATOM 379 CG ARG A 321 4.756 7.504 -9.239 1.00 15.00 C ATOM 380 CD ARG A 321 4.332 8.280 -10.474 1.00 15.00 C ATOM 381 NE ARG A 321 2.896 8.556 -10.480 1.00 15.00 N ATOM 382 CZ ARG A 321 2.014 7.942 -11.269 1.00 15.00 C ATOM 383 NH1 ARG A 321 2.412 7.012 -12.132 1.00 15.00 N1+ ATOM 384 NH2 ARG A 321 0.731 8.263 -11.186 1.00 15.00 N ATOM 0 H ARG A 321 5.884 5.716 -6.557 1.00 15.00 H new ATOM 0 HA ARG A 321 3.782 5.868 -7.229 1.00 15.00 H new ATOM 0 HB2 ARG A 321 4.850 5.526 -10.048 1.00 15.00 H new ATOM 0 HB3 ARG A 321 3.233 6.052 -9.626 1.00 15.00 H new ATOM 0 HG2 ARG A 321 4.357 7.988 -8.348 1.00 15.00 H new ATOM 0 HG3 ARG A 321 5.842 7.521 -9.151 1.00 15.00 H new ATOM 0 HD2 ARG A 321 4.882 9.220 -10.518 1.00 15.00 H new ATOM 0 HD3 ARG A 321 4.596 7.713 -11.367 1.00 15.00 H new ATOM 0 HE ARG A 321 2.545 9.266 -9.837 1.00 15.00 H new ATOM 0 HH11 ARG A 321 3.399 6.763 -12.194 1.00 15.00 H new ATOM 0 HH12 ARG A 321 1.730 6.547 -12.732 1.00 15.00 H new ATOM 0 HH21 ARG A 321 0.425 8.975 -10.522 1.00 15.00 H new ATOM 0 HH22 ARG A 321 0.049 7.798 -11.786 1.00 15.00 H new ATOM 398 N THR A 322 4.052 3.111 -7.045 1.00 15.00 N ATOM 399 CA THR A 322 3.626 1.713 -7.037 1.00 15.00 C ATOM 400 C THR A 322 2.821 1.409 -5.772 1.00 15.00 C ATOM 401 O THR A 322 3.027 2.043 -4.747 1.00 15.00 O ATOM 402 CB THR A 322 4.849 0.769 -7.119 1.00 15.00 C ATOM 403 OG1 THR A 322 5.643 1.107 -8.263 1.00 15.00 O ATOM 404 CG2 THR A 322 4.425 -0.689 -7.222 1.00 15.00 C ATOM 0 H THR A 322 4.529 3.409 -6.194 1.00 15.00 H new ATOM 0 HA THR A 322 2.995 1.545 -7.910 1.00 15.00 H new ATOM 0 HB THR A 322 5.428 0.895 -6.204 1.00 15.00 H new ATOM 0 HG1 THR A 322 6.593 1.050 -8.030 1.00 15.00 H new ATOM 0 HG21 THR A 322 5.310 -1.322 -7.278 1.00 15.00 H new ATOM 0 HG22 THR A 322 3.839 -0.961 -6.344 1.00 15.00 H new ATOM 0 HG23 THR A 322 3.821 -0.830 -8.118 1.00 15.00 H new ATOM 412 N THR A 323 1.882 0.470 -5.853 1.00 15.00 N ATOM 413 CA THR A 323 1.111 0.079 -4.681 1.00 15.00 C ATOM 414 C THR A 323 1.653 -1.234 -4.105 1.00 15.00 C ATOM 415 O THR A 323 1.975 -2.164 -4.847 1.00 15.00 O ATOM 416 CB THR A 323 -0.397 -0.030 -4.996 1.00 15.00 C ATOM 417 OG1 THR A 323 -1.140 -0.244 -3.795 1.00 15.00 O ATOM 418 CG2 THR A 323 -0.690 -1.152 -5.968 1.00 15.00 C ATOM 0 H THR A 323 1.640 -0.029 -6.709 1.00 15.00 H new ATOM 0 HA THR A 323 1.222 0.861 -3.930 1.00 15.00 H new ATOM 0 HB THR A 323 -0.698 0.911 -5.457 1.00 15.00 H new ATOM 0 HG1 THR A 323 -1.855 -0.893 -3.964 1.00 15.00 H new ATOM 0 HG21 THR A 323 -1.762 -1.194 -6.163 1.00 15.00 H new ATOM 0 HG22 THR A 323 -0.158 -0.972 -6.902 1.00 15.00 H new ATOM 0 HG23 THR A 323 -0.361 -2.099 -5.540 1.00 15.00 H new ATOM 426 N GLN A 324 1.763 -1.304 -2.784 1.00 15.00 N ATOM 427 CA GLN A 324 2.521 -2.366 -2.145 1.00 15.00 C ATOM 428 C GLN A 324 1.698 -3.204 -1.169 1.00 15.00 C ATOM 429 O GLN A 324 1.537 -2.839 -0.013 1.00 15.00 O ATOM 430 CB GLN A 324 3.719 -1.775 -1.390 1.00 15.00 C ATOM 431 CG GLN A 324 4.652 -0.938 -2.252 1.00 15.00 C ATOM 432 CD GLN A 324 5.434 -1.757 -3.260 1.00 15.00 C ATOM 433 OE1 GLN A 324 4.998 -2.823 -3.699 1.00 15.00 O ATOM 434 NE2 GLN A 324 6.588 -1.248 -3.657 1.00 15.00 N ATOM 0 H GLN A 324 1.337 -0.639 -2.138 1.00 15.00 H new ATOM 0 HA GLN A 324 2.847 -3.026 -2.949 1.00 15.00 H new ATOM 0 HB2 GLN A 324 3.349 -1.158 -0.571 1.00 15.00 H new ATOM 0 HB3 GLN A 324 4.289 -2.589 -0.943 1.00 15.00 H new ATOM 0 HG2 GLN A 324 4.068 -0.185 -2.781 1.00 15.00 H new ATOM 0 HG3 GLN A 324 5.351 -0.405 -1.607 1.00 15.00 H new ATOM 0 HE21 GLN A 324 6.915 -0.363 -3.270 1.00 15.00 H new ATOM 0 HE22 GLN A 324 7.151 -1.741 -4.350 1.00 15.00 H new ATOM 443 N PHE A 325 1.175 -4.325 -1.647 1.00 15.00 N ATOM 444 CA PHE A 325 0.795 -5.437 -0.764 1.00 15.00 C ATOM 445 C PHE A 325 2.059 -6.051 -0.237 1.00 15.00 C ATOM 446 O PHE A 325 2.075 -6.961 0.584 1.00 15.00 O ATOM 447 CB PHE A 325 -0.069 -6.464 -1.463 1.00 15.00 C ATOM 448 CG PHE A 325 -1.470 -5.994 -1.546 1.00 15.00 C ATOM 449 CD1 PHE A 325 -2.019 -5.275 -0.494 1.00 15.00 C ATOM 450 CD2 PHE A 325 -2.232 -6.236 -2.671 1.00 15.00 C ATOM 451 CE1 PHE A 325 -3.310 -4.806 -0.583 1.00 15.00 C ATOM 452 CE2 PHE A 325 -3.526 -5.775 -2.753 1.00 15.00 C ATOM 453 CZ PHE A 325 -4.064 -5.057 -1.712 1.00 15.00 C ATOM 0 H PHE A 325 1.002 -4.495 -2.638 1.00 15.00 H new ATOM 0 HA PHE A 325 0.185 -5.056 0.055 1.00 15.00 H new ATOM 0 HB2 PHE A 325 0.318 -6.652 -2.465 1.00 15.00 H new ATOM 0 HB3 PHE A 325 -0.028 -7.410 -0.923 1.00 15.00 H new ATOM 0 HD1 PHE A 325 -1.434 -5.084 0.394 1.00 15.00 H new ATOM 0 HD2 PHE A 325 -1.809 -6.792 -3.494 1.00 15.00 H new ATOM 0 HE1 PHE A 325 -3.734 -4.240 0.233 1.00 15.00 H new ATOM 0 HE2 PHE A 325 -4.118 -5.977 -3.634 1.00 15.00 H new ATOM 0 HZ PHE A 325 -5.077 -4.689 -1.777 1.00 15.00 H new ATOM 463 N THR A 326 3.109 -5.579 -0.838 1.00 15.00 N ATOM 464 CA THR A 326 4.445 -5.895 -0.395 1.00 15.00 C ATOM 465 C THR A 326 4.745 -4.907 0.715 1.00 15.00 C ATOM 466 O THR A 326 5.256 -3.814 0.472 1.00 15.00 O ATOM 467 CB THR A 326 5.474 -5.747 -1.533 1.00 15.00 C ATOM 468 OG1 THR A 326 5.017 -6.467 -2.684 1.00 15.00 O ATOM 469 CG2 THR A 326 6.837 -6.276 -1.106 1.00 15.00 C ATOM 0 H THR A 326 3.070 -4.963 -1.650 1.00 15.00 H new ATOM 0 HA THR A 326 4.510 -6.930 -0.060 1.00 15.00 H new ATOM 0 HB THR A 326 5.577 -4.689 -1.774 1.00 15.00 H new ATOM 0 HG1 THR A 326 5.669 -6.373 -3.409 1.00 15.00 H new ATOM 0 HG21 THR A 326 7.545 -6.160 -1.926 1.00 15.00 H new ATOM 0 HG22 THR A 326 7.190 -5.716 -0.240 1.00 15.00 H new ATOM 0 HG23 THR A 326 6.753 -7.331 -0.846 1.00 15.00 H new ATOM 477 N ASP A 327 4.406 -5.287 1.927 1.00 15.00 N ATOM 478 CA ASP A 327 4.218 -4.316 2.976 1.00 15.00 C ATOM 479 C ASP A 327 5.091 -4.530 4.161 1.00 15.00 C ATOM 480 O ASP A 327 5.495 -5.642 4.505 1.00 15.00 O ATOM 481 CB ASP A 327 2.775 -4.236 3.443 1.00 15.00 C ATOM 482 CG ASP A 327 2.105 -5.585 3.627 1.00 15.00 C ATOM 483 OD1 ASP A 327 2.606 -6.386 4.444 1.00 15.00 O1- ATOM 484 OD2 ASP A 327 1.078 -5.841 2.975 1.00 15.00 O ATOM 0 H ASP A 327 4.256 -6.256 2.207 1.00 15.00 H new ATOM 0 HA ASP A 327 4.505 -3.373 2.511 1.00 15.00 H new ATOM 0 HB2 ASP A 327 2.740 -3.694 4.388 1.00 15.00 H new ATOM 0 HB3 ASP A 327 2.203 -3.654 2.720 1.00 15.00 H new ATOM 489 N PRO A 328 5.382 -3.415 4.800 1.00 15.00 N ATOM 490 CA PRO A 328 6.051 -3.383 6.078 1.00 15.00 C ATOM 491 C PRO A 328 5.123 -4.002 7.130 1.00 15.00 C ATOM 492 O PRO A 328 5.535 -4.334 8.241 1.00 15.00 O ATOM 493 CB PRO A 328 6.314 -1.879 6.298 1.00 15.00 C ATOM 494 CG PRO A 328 6.066 -1.248 4.954 1.00 15.00 C ATOM 495 CD PRO A 328 5.002 -2.069 4.348 1.00 15.00 C ATOM 0 HA PRO A 328 6.980 -3.951 6.137 1.00 15.00 H new ATOM 0 HB2 PRO A 328 5.649 -1.468 7.058 1.00 15.00 H new ATOM 0 HB3 PRO A 328 7.334 -1.701 6.637 1.00 15.00 H new ATOM 0 HG2 PRO A 328 5.755 -0.208 5.056 1.00 15.00 H new ATOM 0 HG3 PRO A 328 6.968 -1.253 4.342 1.00 15.00 H new ATOM 0 HD2 PRO A 328 4.011 -1.782 4.700 1.00 15.00 H new ATOM 0 HD3 PRO A 328 4.990 -1.989 3.261 1.00 15.00 H new ATOM 503 N ARG A 329 3.845 -4.144 6.744 1.00 15.00 N ATOM 504 CA ARG A 329 2.840 -4.831 7.551 1.00 15.00 C ATOM 505 C ARG A 329 3.160 -6.319 7.705 1.00 15.00 C ATOM 506 O ARG A 329 2.704 -6.967 8.646 1.00 15.00 O ATOM 507 CB ARG A 329 1.420 -4.640 6.965 1.00 15.00 C ATOM 508 CG ARG A 329 0.773 -3.350 7.440 1.00 15.00 C ATOM 509 CD ARG A 329 0.591 -3.367 8.952 1.00 15.00 C ATOM 510 NE ARG A 329 0.268 -2.050 9.501 1.00 15.00 N ATOM 511 CZ ARG A 329 -0.044 -1.840 10.782 1.00 15.00 C ATOM 512 NH1 ARG A 329 -0.139 -2.862 11.625 1.00 15.00 N1+ ATOM 513 NH2 ARG A 329 -0.261 -0.607 11.223 1.00 15.00 N ATOM 0 H ARG A 329 3.485 -3.783 5.861 1.00 15.00 H new ATOM 0 HA ARG A 329 2.864 -4.379 8.542 1.00 15.00 H new ATOM 0 HB2 ARG A 329 1.475 -4.638 5.876 1.00 15.00 H new ATOM 0 HB3 ARG A 329 0.794 -5.485 7.251 1.00 15.00 H new ATOM 0 HG2 ARG A 329 1.391 -2.499 7.152 1.00 15.00 H new ATOM 0 HG3 ARG A 329 -0.194 -3.221 6.953 1.00 15.00 H new ATOM 0 HD2 ARG A 329 -0.204 -4.067 9.209 1.00 15.00 H new ATOM 0 HD3 ARG A 329 1.504 -3.736 9.419 1.00 15.00 H new ATOM 0 HE ARG A 329 0.282 -1.248 8.871 1.00 15.00 H new ATOM 0 HH11 ARG A 329 0.027 -3.813 11.295 1.00 15.00 H new ATOM 0 HH12 ARG A 329 -0.378 -2.696 12.603 1.00 15.00 H new ATOM 0 HH21 ARG A 329 -0.190 0.184 10.583 1.00 15.00 H new ATOM 0 HH22 ARG A 329 -0.499 -0.450 12.202 1.00 15.00 H new ATOM 645 N PRO B 207 -3.958 -9.119 -6.797 1.00 15.00 N ATOM 646 CA PRO B 207 -3.681 -7.914 -7.572 1.00 15.00 C ATOM 647 C PRO B 207 -4.182 -6.655 -6.860 1.00 15.00 C ATOM 648 O PRO B 207 -5.368 -6.545 -6.535 1.00 15.00 O ATOM 649 CB PRO B 207 -4.481 -8.140 -8.859 1.00 15.00 C ATOM 650 CG PRO B 207 -4.633 -9.622 -8.985 1.00 15.00 C ATOM 651 CD PRO B 207 -4.541 -10.195 -7.595 1.00 15.00 C ATOM 0 HA PRO B 207 -2.614 -7.759 -7.732 1.00 15.00 H new ATOM 0 HB2 PRO B 207 -5.453 -7.650 -8.807 1.00 15.00 H new ATOM 0 HB3 PRO B 207 -3.960 -7.725 -9.722 1.00 15.00 H new ATOM 0 HG2 PRO B 207 -5.589 -9.874 -9.443 1.00 15.00 H new ATOM 0 HG3 PRO B 207 -3.854 -10.036 -9.625 1.00 15.00 H new ATOM 0 HD2 PRO B 207 -5.522 -10.483 -7.218 1.00 15.00 H new ATOM 0 HD3 PRO B 207 -3.917 -11.088 -7.574 1.00 15.00 H new ATOM 659 N PRO B 208 -3.280 -5.701 -6.577 1.00 15.00 N ATOM 660 CA PRO B 208 -3.607 -4.520 -5.793 1.00 15.00 C ATOM 661 C PRO B 208 -4.248 -3.397 -6.609 1.00 15.00 C ATOM 662 O PRO B 208 -4.229 -3.412 -7.842 1.00 15.00 O ATOM 663 CB PRO B 208 -2.253 -4.068 -5.230 1.00 15.00 C ATOM 664 CG PRO B 208 -1.197 -4.872 -5.925 1.00 15.00 C ATOM 665 CD PRO B 208 -1.870 -5.694 -6.988 1.00 15.00 C ATOM 0 HA PRO B 208 -4.350 -4.755 -5.031 1.00 15.00 H new ATOM 0 HB2 PRO B 208 -2.101 -3.002 -5.401 1.00 15.00 H new ATOM 0 HB3 PRO B 208 -2.211 -4.227 -4.152 1.00 15.00 H new ATOM 0 HG2 PRO B 208 -0.447 -4.216 -6.367 1.00 15.00 H new ATOM 0 HG3 PRO B 208 -0.678 -5.516 -5.215 1.00 15.00 H new ATOM 0 HD2 PRO B 208 -1.743 -5.253 -7.977 1.00 15.00 H new ATOM 0 HD3 PRO B 208 -1.461 -6.703 -7.034 1.00 15.00 H new ATOM 673 N PRO B 209 -4.832 -2.415 -5.898 1.00 15.00 N ATOM 674 CA PRO B 209 -5.431 -1.211 -6.494 1.00 15.00 C ATOM 675 C PRO B 209 -4.508 -0.523 -7.504 1.00 15.00 C ATOM 676 O PRO B 209 -3.314 -0.376 -7.253 1.00 15.00 O ATOM 677 CB PRO B 209 -5.616 -0.289 -5.285 1.00 15.00 C ATOM 678 CG PRO B 209 -5.763 -1.196 -4.118 1.00 15.00 C ATOM 679 CD PRO B 209 -4.972 -2.430 -4.428 1.00 15.00 C ATOM 0 HA PRO B 209 -6.342 -1.449 -7.042 1.00 15.00 H new ATOM 0 HB2 PRO B 209 -4.760 0.374 -5.162 1.00 15.00 H new ATOM 0 HB3 PRO B 209 -6.495 0.344 -5.404 1.00 15.00 H new ATOM 0 HG2 PRO B 209 -5.396 -0.719 -3.209 1.00 15.00 H new ATOM 0 HG3 PRO B 209 -6.811 -1.441 -3.948 1.00 15.00 H new ATOM 0 HD2 PRO B 209 -4.000 -2.413 -3.936 1.00 15.00 H new ATOM 0 HD3 PRO B 209 -5.486 -3.328 -4.087 1.00 15.00 H new ATOM 687 N PRO B 210 -5.050 -0.091 -8.655 1.00 15.00 N ATOM 688 CA PRO B 210 -4.305 0.739 -9.612 1.00 15.00 C ATOM 689 C PRO B 210 -3.760 1.983 -8.918 1.00 15.00 C ATOM 690 O PRO B 210 -4.461 2.586 -8.102 1.00 15.00 O ATOM 691 CB PRO B 210 -5.362 1.120 -10.652 1.00 15.00 C ATOM 692 CG PRO B 210 -6.391 0.047 -10.559 1.00 15.00 C ATOM 693 CD PRO B 210 -6.419 -0.374 -9.115 1.00 15.00 C ATOM 0 HA PRO B 210 -3.447 0.228 -10.048 1.00 15.00 H new ATOM 0 HB2 PRO B 210 -5.791 2.099 -10.440 1.00 15.00 H new ATOM 0 HB3 PRO B 210 -4.932 1.171 -11.653 1.00 15.00 H new ATOM 0 HG2 PRO B 210 -7.367 0.413 -10.878 1.00 15.00 H new ATOM 0 HG3 PRO B 210 -6.139 -0.793 -11.206 1.00 15.00 H new ATOM 0 HD2 PRO B 210 -7.159 0.188 -8.546 1.00 15.00 H new ATOM 0 HD3 PRO B 210 -6.669 -1.429 -9.008 1.00 15.00 H new ATOM 701 N TYR B 211 -2.526 2.376 -9.239 1.00 15.00 N ATOM 702 CA TYR B 211 -1.857 3.426 -8.479 1.00 15.00 C ATOM 703 C TYR B 211 -2.598 4.759 -8.541 1.00 15.00 C ATOM 704 O TYR B 211 -2.518 5.496 -9.527 1.00 15.00 O ATOM 705 CB TYR B 211 -0.404 3.646 -8.908 1.00 15.00 C ATOM 706 CG TYR B 211 0.288 4.680 -8.037 1.00 15.00 C ATOM 707 CD1 TYR B 211 0.602 4.394 -6.714 1.00 15.00 C ATOM 708 CD2 TYR B 211 0.608 5.944 -8.524 1.00 15.00 C ATOM 709 CE1 TYR B 211 1.210 5.334 -5.904 1.00 15.00 C ATOM 710 CE2 TYR B 211 1.223 6.883 -7.711 1.00 15.00 C ATOM 711 CZ TYR B 211 1.515 6.573 -6.414 1.00 15.00 C ATOM 712 OH TYR B 211 2.117 7.522 -5.628 1.00 15.00 O ATOM 0 H TYR B 211 -1.979 1.989 -10.008 1.00 15.00 H new ATOM 0 HA TYR B 211 -1.863 3.063 -7.451 1.00 15.00 H new ATOM 0 HB2 TYR B 211 0.139 2.702 -8.853 1.00 15.00 H new ATOM 0 HB3 TYR B 211 -0.377 3.970 -9.949 1.00 15.00 H new ATOM 0 HD1 TYR B 211 0.367 3.420 -6.312 1.00 15.00 H new ATOM 0 HD2 TYR B 211 0.374 6.196 -9.548 1.00 15.00 H new ATOM 0 HE1 TYR B 211 1.444 5.096 -4.877 1.00 15.00 H new ATOM 0 HE2 TYR B 211 1.471 7.858 -8.103 1.00 15.00 H new ATOM 0 HH TYR B 211 2.260 8.338 -6.152 1.00 15.00 H new ATOM 722 N SER B 212 -3.367 5.008 -7.503 1.00 15.00 N ATOM 723 CA SER B 212 -3.877 6.319 -7.191 1.00 15.00 C ATOM 724 C SER B 212 -3.151 6.763 -5.933 1.00 15.00 C ATOM 725 O SER B 212 -2.758 5.908 -5.138 1.00 15.00 O ATOM 726 CB SER B 212 -5.385 6.245 -6.952 1.00 15.00 C ATOM 727 OG SER B 212 -6.029 5.536 -8.002 1.00 15.00 O ATOM 0 H SER B 212 -3.659 4.288 -6.842 1.00 15.00 H new ATOM 0 HA SER B 212 -3.713 7.025 -8.005 1.00 15.00 H new ATOM 0 HB2 SER B 212 -5.583 5.753 -6.000 1.00 15.00 H new ATOM 0 HB3 SER B 212 -5.796 7.252 -6.882 1.00 15.00 H new ATOM 0 HG SER B 212 -6.993 5.499 -7.829 1.00 15.00 H new ATOM 733 N ARG B 213 -2.947 8.061 -5.740 1.00 15.00 N ATOM 734 CA ARG B 213 -2.237 8.510 -4.549 1.00 15.00 C ATOM 735 C ARG B 213 -2.999 8.048 -3.323 1.00 15.00 C ATOM 736 O ARG B 213 -2.431 7.461 -2.405 1.00 15.00 O ATOM 737 CB ARG B 213 -2.124 10.040 -4.474 1.00 15.00 C ATOM 738 CG ARG B 213 -1.490 10.709 -5.666 1.00 15.00 C ATOM 739 CD ARG B 213 -1.283 12.202 -5.445 1.00 15.00 C ATOM 740 NE ARG B 213 -0.883 12.522 -4.074 1.00 15.00 N ATOM 741 CZ ARG B 213 0.177 13.259 -3.749 1.00 15.00 C ATOM 742 NH1 ARG B 213 1.023 13.671 -4.684 1.00 15.00 N1+ ATOM 743 NH2 ARG B 213 0.400 13.578 -2.480 1.00 15.00 N ATOM 0 H ARG B 213 -3.253 8.801 -6.372 1.00 15.00 H new ATOM 0 HA ARG B 213 -1.232 8.090 -4.593 1.00 15.00 H new ATOM 0 HB2 ARG B 213 -3.123 10.453 -4.338 1.00 15.00 H new ATOM 0 HB3 ARG B 213 -1.548 10.300 -3.586 1.00 15.00 H new ATOM 0 HG2 ARG B 213 -0.530 10.238 -5.877 1.00 15.00 H new ATOM 0 HG3 ARG B 213 -2.119 10.557 -6.543 1.00 15.00 H new ATOM 0 HD2 ARG B 213 -0.521 12.565 -6.135 1.00 15.00 H new ATOM 0 HD3 ARG B 213 -2.206 12.731 -5.682 1.00 15.00 H new ATOM 0 HE ARG B 213 -1.456 12.155 -3.315 1.00 15.00 H new ATOM 0 HH11 ARG B 213 0.864 13.423 -5.661 1.00 15.00 H new ATOM 0 HH12 ARG B 213 1.833 14.235 -4.426 1.00 15.00 H new ATOM 0 HH21 ARG B 213 -0.241 13.258 -1.754 1.00 15.00 H new ATOM 0 HH22 ARG B 213 1.212 14.143 -2.231 1.00 15.00 H new ATOM 757 N TYR B 214 -4.284 8.368 -3.295 1.00 15.00 N ATOM 758 CA TYR B 214 -5.145 7.979 -2.193 1.00 15.00 C ATOM 759 C TYR B 214 -6.296 7.116 -2.690 1.00 15.00 C ATOM 760 O TYR B 214 -7.404 7.600 -2.920 1.00 15.00 O ATOM 761 CB TYR B 214 -5.612 9.230 -1.439 1.00 15.00 C ATOM 762 CG TYR B 214 -4.438 10.130 -1.107 1.00 15.00 C ATOM 763 CD1 TYR B 214 -3.854 10.924 -2.092 1.00 15.00 C ATOM 764 CD2 TYR B 214 -3.865 10.134 0.157 1.00 15.00 C ATOM 765 CE1 TYR B 214 -2.742 11.684 -1.831 1.00 15.00 C ATOM 766 CE2 TYR B 214 -2.752 10.910 0.430 1.00 15.00 C ATOM 767 CZ TYR B 214 -2.194 11.677 -0.568 1.00 15.00 C ATOM 768 OH TYR B 214 -1.067 12.422 -0.305 1.00 15.00 O ATOM 0 H TYR B 214 -4.754 8.899 -4.028 1.00 15.00 H new ATOM 0 HA TYR B 214 -4.588 7.364 -1.486 1.00 15.00 H new ATOM 0 HB2 TYR B 214 -6.335 9.776 -2.045 1.00 15.00 H new ATOM 0 HB3 TYR B 214 -6.122 8.937 -0.521 1.00 15.00 H new ATOM 0 HD1 TYR B 214 -4.286 10.941 -3.082 1.00 15.00 H new ATOM 0 HD2 TYR B 214 -4.293 9.523 0.938 1.00 15.00 H new ATOM 0 HE1 TYR B 214 -2.299 12.284 -2.612 1.00 15.00 H new ATOM 0 HE2 TYR B 214 -2.323 10.914 1.421 1.00 15.00 H new ATOM 0 HH TYR B 214 -0.351 11.832 0.010 1.00 15.00 H new ATOM 778 N PRO B 215 -6.010 5.835 -2.935 1.00 15.00 N ATOM 779 CA PRO B 215 -7.006 4.876 -3.398 1.00 15.00 C ATOM 780 C PRO B 215 -7.901 4.394 -2.260 1.00 15.00 C ATOM 781 O PRO B 215 -7.419 3.891 -1.245 1.00 15.00 O ATOM 782 CB PRO B 215 -6.150 3.731 -3.945 1.00 15.00 C ATOM 783 CG PRO B 215 -4.881 3.795 -3.160 1.00 15.00 C ATOM 784 CD PRO B 215 -4.675 5.231 -2.794 1.00 15.00 C ATOM 0 HA PRO B 215 -7.690 5.299 -4.134 1.00 15.00 H new ATOM 0 HB2 PRO B 215 -6.647 2.769 -3.816 1.00 15.00 H new ATOM 0 HB3 PRO B 215 -5.962 3.852 -5.012 1.00 15.00 H new ATOM 0 HG2 PRO B 215 -4.946 3.173 -2.267 1.00 15.00 H new ATOM 0 HG3 PRO B 215 -4.043 3.421 -3.748 1.00 15.00 H new ATOM 0 HD2 PRO B 215 -4.298 5.332 -1.776 1.00 15.00 H new ATOM 0 HD3 PRO B 215 -3.950 5.710 -3.452 1.00 15.00 H new