USER MOD reduce.3.24.130724 H: found=0, std=0, add=314, rem=0, adj=11 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= -2.19! C(o=-1.2!,f=-15!) USER MOD Set 1.2: B 211 TYR OH : rot -168:sc= -1.04! USER MOD Set 1.3: B 214 TYR OH : rot -131:sc= 2.04 USER MOD Set 2.1: A 320 ASN : amide:sc= 1.08 K(o=2.3,f=1.5) USER MOD Set 2.2: A 322 THR OG1 : rot 124:sc= 1.21 USER MOD Single : A 307 ASN : amide:sc= -1.76 K(o=-1.8,f=-7!) USER MOD Single : A 308 THR OG1 : rot -170:sc= -0.123 USER MOD Single : A 310 THR OG1 : rot -140:sc= 0.0239 USER MOD Single : A 314 TYR OH : rot 180:sc= 0.455 USER MOD Single : A 319 ASN :FLIP amide:sc= -0.0857 F(o=-1.4,f=-0.086) USER MOD Single : A 323 THR OG1 : rot 180:sc= -0.975 USER MOD Single : A 324 GLN : amide:sc= 0.632 K(o=0.63,f=0) USER MOD Single : A 326 THR OG1 : rot 180:sc= 0 USER MOD Single : B 212 SER OG : rot 180:sc= -0.0583 USER MOD ----------------------------------------------------------------- ATOM 24 N LEU A 299 5.142 5.095 10.129 1.00 15.00 N ATOM 25 CA LEU A 299 5.162 5.176 8.678 1.00 15.00 C ATOM 26 C LEU A 299 6.287 6.099 8.219 1.00 15.00 C ATOM 27 O LEU A 299 6.411 7.222 8.712 1.00 15.00 O ATOM 28 CB LEU A 299 3.822 5.714 8.172 1.00 15.00 C ATOM 29 CG LEU A 299 3.673 5.776 6.652 1.00 15.00 C ATOM 30 CD1 LEU A 299 3.534 4.378 6.071 1.00 15.00 C ATOM 31 CD2 LEU A 299 2.484 6.644 6.273 1.00 15.00 C ATOM 0 HA LEU A 299 5.331 4.179 8.272 1.00 15.00 H new ATOM 0 HB2 LEU A 299 3.024 5.089 8.573 1.00 15.00 H new ATOM 0 HB3 LEU A 299 3.676 6.716 8.576 1.00 15.00 H new ATOM 0 HG LEU A 299 4.572 6.227 6.232 1.00 15.00 H new ATOM 0 HD11 LEU A 299 3.429 4.443 4.988 1.00 15.00 H new ATOM 0 HD12 LEU A 299 4.420 3.793 6.315 1.00 15.00 H new ATOM 0 HD13 LEU A 299 2.653 3.895 6.493 1.00 15.00 H new ATOM 0 HD21 LEU A 299 2.390 6.679 5.188 1.00 15.00 H new ATOM 0 HD22 LEU A 299 1.575 6.223 6.702 1.00 15.00 H new ATOM 0 HD23 LEU A 299 2.633 7.653 6.657 1.00 15.00 H new ATOM 43 N PRO A 300 7.124 5.643 7.276 1.00 15.00 N ATOM 44 CA PRO A 300 8.172 6.480 6.687 1.00 15.00 C ATOM 45 C PRO A 300 7.566 7.563 5.796 1.00 15.00 C ATOM 46 O PRO A 300 6.620 7.298 5.059 1.00 15.00 O ATOM 47 CB PRO A 300 9.005 5.496 5.851 1.00 15.00 C ATOM 48 CG PRO A 300 8.551 4.133 6.264 1.00 15.00 C ATOM 49 CD PRO A 300 7.126 4.291 6.699 1.00 15.00 C ATOM 0 HA PRO A 300 8.763 7.002 7.439 1.00 15.00 H new ATOM 0 HB2 PRO A 300 8.846 5.656 4.785 1.00 15.00 H new ATOM 0 HB3 PRO A 300 10.071 5.627 6.038 1.00 15.00 H new ATOM 0 HG2 PRO A 300 8.631 3.427 5.437 1.00 15.00 H new ATOM 0 HG3 PRO A 300 9.167 3.745 7.075 1.00 15.00 H new ATOM 0 HD2 PRO A 300 6.433 4.205 5.862 1.00 15.00 H new ATOM 0 HD3 PRO A 300 6.838 3.536 7.430 1.00 15.00 H new ATOM 57 N PRO A 301 8.115 8.791 5.837 1.00 15.00 N ATOM 58 CA PRO A 301 7.550 9.947 5.113 1.00 15.00 C ATOM 59 C PRO A 301 7.499 9.757 3.594 1.00 15.00 C ATOM 60 O PRO A 301 6.795 10.483 2.890 1.00 15.00 O ATOM 61 CB PRO A 301 8.495 11.100 5.474 1.00 15.00 C ATOM 62 CG PRO A 301 9.203 10.653 6.709 1.00 15.00 C ATOM 63 CD PRO A 301 9.319 9.161 6.600 1.00 15.00 C ATOM 0 HA PRO A 301 6.512 10.114 5.399 1.00 15.00 H new ATOM 0 HB2 PRO A 301 9.199 11.299 4.666 1.00 15.00 H new ATOM 0 HB3 PRO A 301 7.942 12.023 5.649 1.00 15.00 H new ATOM 0 HG2 PRO A 301 10.187 11.117 6.785 1.00 15.00 H new ATOM 0 HG3 PRO A 301 8.647 10.937 7.602 1.00 15.00 H new ATOM 0 HD2 PRO A 301 10.232 8.864 6.083 1.00 15.00 H new ATOM 0 HD3 PRO A 301 9.338 8.685 7.580 1.00 15.00 H new ATOM 71 N GLY A 302 8.259 8.796 3.095 1.00 15.00 N ATOM 72 CA GLY A 302 8.264 8.505 1.675 1.00 15.00 C ATOM 73 C GLY A 302 7.201 7.492 1.297 1.00 15.00 C ATOM 74 O GLY A 302 6.887 7.314 0.117 1.00 15.00 O ATOM 0 H GLY A 302 8.878 8.207 3.652 1.00 15.00 H new ATOM 0 HA2 GLY A 302 8.101 9.426 1.116 1.00 15.00 H new ATOM 0 HA3 GLY A 302 9.244 8.126 1.386 1.00 15.00 H new ATOM 78 N TRP A 303 6.664 6.819 2.304 1.00 15.00 N ATOM 79 CA TRP A 303 5.709 5.740 2.103 1.00 15.00 C ATOM 80 C TRP A 303 4.279 6.216 2.286 1.00 15.00 C ATOM 81 O TRP A 303 4.015 7.131 3.067 1.00 15.00 O ATOM 82 CB TRP A 303 5.985 4.604 3.075 1.00 15.00 C ATOM 83 CG TRP A 303 7.026 3.667 2.585 1.00 15.00 C ATOM 84 CD1 TRP A 303 8.376 3.811 2.695 1.00 15.00 C ATOM 85 CD2 TRP A 303 6.803 2.435 1.899 1.00 15.00 C ATOM 86 NE1 TRP A 303 9.005 2.738 2.128 1.00 15.00 N ATOM 87 CE2 TRP A 303 8.057 1.882 1.633 1.00 15.00 C ATOM 88 CE3 TRP A 303 5.664 1.736 1.485 1.00 15.00 C ATOM 89 CZ2 TRP A 303 8.203 0.677 0.979 1.00 15.00 C ATOM 90 CZ3 TRP A 303 5.821 0.534 0.836 1.00 15.00 C ATOM 91 CH2 TRP A 303 7.082 0.015 0.590 1.00 15.00 C ATOM 0 H TRP A 303 6.878 7.006 3.284 1.00 15.00 H new ATOM 0 HA TRP A 303 5.828 5.389 1.078 1.00 15.00 H new ATOM 0 HB2 TRP A 303 6.299 5.020 4.033 1.00 15.00 H new ATOM 0 HB3 TRP A 303 5.062 4.053 3.254 1.00 15.00 H new ATOM 0 HD1 TRP A 303 8.875 4.648 3.161 1.00 15.00 H new ATOM 0 HE1 TRP A 303 10.014 2.598 2.081 1.00 15.00 H new ATOM 0 HE3 TRP A 303 4.678 2.134 1.672 1.00 15.00 H new ATOM 0 HZ2 TRP A 303 9.183 0.270 0.781 1.00 15.00 H new ATOM 0 HZ3 TRP A 303 4.948 -0.014 0.513 1.00 15.00 H new ATOM 0 HH2 TRP A 303 7.175 -0.932 0.080 1.00 15.00 H new ATOM 102 N GLU A 304 3.354 5.579 1.579 1.00 15.00 N ATOM 103 CA GLU A 304 1.938 5.946 1.682 1.00 15.00 C ATOM 104 C GLU A 304 1.094 4.712 2.000 1.00 15.00 C ATOM 105 O GLU A 304 1.094 3.746 1.252 1.00 15.00 O ATOM 106 CB GLU A 304 1.488 6.622 0.384 1.00 15.00 C ATOM 107 CG GLU A 304 2.083 8.006 0.200 1.00 15.00 C ATOM 108 CD GLU A 304 1.348 9.086 0.976 1.00 15.00 C ATOM 109 OE1 GLU A 304 1.367 9.061 2.223 1.00 15.00 O ATOM 110 OE2 GLU A 304 0.772 9.988 0.330 1.00 15.00 O1- ATOM 0 H GLU A 304 3.550 4.814 0.934 1.00 15.00 H new ATOM 0 HA GLU A 304 1.801 6.655 2.499 1.00 15.00 H new ATOM 0 HB2 GLU A 304 1.770 5.996 -0.462 1.00 15.00 H new ATOM 0 HB3 GLU A 304 0.401 6.696 0.377 1.00 15.00 H new ATOM 0 HG2 GLU A 304 3.127 7.990 0.514 1.00 15.00 H new ATOM 0 HG3 GLU A 304 2.073 8.260 -0.860 1.00 15.00 H new ATOM 117 N ILE A 305 0.372 4.744 3.113 1.00 15.00 N ATOM 118 CA ILE A 305 -0.278 3.540 3.627 1.00 15.00 C ATOM 119 C ILE A 305 -1.808 3.594 3.535 1.00 15.00 C ATOM 120 O ILE A 305 -2.435 4.563 3.969 1.00 15.00 O ATOM 121 CB ILE A 305 0.128 3.282 5.100 1.00 15.00 C ATOM 122 CG1 ILE A 305 -0.588 2.043 5.651 1.00 15.00 C ATOM 123 CG2 ILE A 305 -0.175 4.502 5.962 1.00 15.00 C ATOM 124 CD1 ILE A 305 -0.203 1.702 7.075 1.00 15.00 C ATOM 0 H ILE A 305 0.221 5.582 3.675 1.00 15.00 H new ATOM 0 HA ILE A 305 0.065 2.724 2.992 1.00 15.00 H new ATOM 0 HB ILE A 305 1.202 3.098 5.130 1.00 15.00 H new ATOM 0 HG12 ILE A 305 -1.665 2.205 5.604 1.00 15.00 H new ATOM 0 HG13 ILE A 305 -0.366 1.190 5.010 1.00 15.00 H new ATOM 0 HG21 ILE A 305 0.117 4.301 6.993 1.00 15.00 H new ATOM 0 HG22 ILE A 305 0.383 5.360 5.587 1.00 15.00 H new ATOM 0 HG23 ILE A 305 -1.243 4.719 5.923 1.00 15.00 H new ATOM 0 HD11 ILE A 305 -0.749 0.815 7.397 1.00 15.00 H new ATOM 0 HD12 ILE A 305 0.868 1.507 7.126 1.00 15.00 H new ATOM 0 HD13 ILE A 305 -0.451 2.538 7.729 1.00 15.00 H new ATOM 136 N ARG A 306 -2.401 2.548 2.949 1.00 15.00 N ATOM 137 CA ARG A 306 -3.841 2.314 3.044 1.00 15.00 C ATOM 138 C ARG A 306 -4.124 0.814 3.098 1.00 15.00 C ATOM 139 O ARG A 306 -3.376 0.013 2.539 1.00 15.00 O ATOM 140 CB ARG A 306 -4.629 2.919 1.877 1.00 15.00 C ATOM 141 CG ARG A 306 -4.544 4.429 1.754 1.00 15.00 C ATOM 142 CD ARG A 306 -5.819 4.997 1.149 1.00 15.00 C ATOM 143 NE ARG A 306 -6.902 5.037 2.138 1.00 15.00 N ATOM 144 CZ ARG A 306 -7.845 4.099 2.271 1.00 15.00 C ATOM 145 NH1 ARG A 306 -7.929 3.107 1.397 1.00 15.00 N1+ ATOM 146 NH2 ARG A 306 -8.730 4.174 3.258 1.00 15.00 N ATOM 0 H ARG A 306 -1.900 1.848 2.402 1.00 15.00 H new ATOM 0 HA ARG A 306 -4.171 2.808 3.958 1.00 15.00 H new ATOM 0 HB2 ARG A 306 -4.271 2.474 0.948 1.00 15.00 H new ATOM 0 HB3 ARG A 306 -5.677 2.637 1.982 1.00 15.00 H new ATOM 0 HG2 ARG A 306 -4.376 4.869 2.737 1.00 15.00 H new ATOM 0 HG3 ARG A 306 -3.690 4.700 1.133 1.00 15.00 H new ATOM 0 HD2 ARG A 306 -5.630 6.002 0.772 1.00 15.00 H new ATOM 0 HD3 ARG A 306 -6.123 4.389 0.297 1.00 15.00 H new ATOM 0 HE ARG A 306 -6.938 5.838 2.769 1.00 15.00 H new ATOM 0 HH11 ARG A 306 -7.272 3.057 0.618 1.00 15.00 H new ATOM 0 HH12 ARG A 306 -8.650 2.394 1.503 1.00 15.00 H new ATOM 0 HH21 ARG A 306 -8.692 4.950 3.919 1.00 15.00 H new ATOM 0 HH22 ARG A 306 -9.448 3.456 3.355 1.00 15.00 H new ATOM 160 N ASN A 307 -5.206 0.446 3.768 1.00 15.00 N ATOM 161 CA ASN A 307 -5.639 -0.948 3.851 1.00 15.00 C ATOM 162 C ASN A 307 -6.984 -1.096 3.133 1.00 15.00 C ATOM 163 O ASN A 307 -7.847 -0.234 3.274 1.00 15.00 O ATOM 164 CB ASN A 307 -5.774 -1.348 5.332 1.00 15.00 C ATOM 165 CG ASN A 307 -5.974 -2.842 5.557 1.00 15.00 C ATOM 166 OD1 ASN A 307 -6.535 -3.551 4.727 1.00 15.00 O ATOM 167 ND2 ASN A 307 -5.517 -3.332 6.698 1.00 15.00 N ATOM 0 H ASN A 307 -5.809 1.099 4.269 1.00 15.00 H new ATOM 0 HA ASN A 307 -4.907 -1.600 3.374 1.00 15.00 H new ATOM 0 HB2 ASN A 307 -4.880 -1.027 5.867 1.00 15.00 H new ATOM 0 HB3 ASN A 307 -6.616 -0.810 5.767 1.00 15.00 H new ATOM 0 HD21 ASN A 307 -5.627 -4.324 6.907 1.00 15.00 H new ATOM 0 HD22 ASN A 307 -5.055 -2.717 7.368 1.00 15.00 H new ATOM 174 N THR A 308 -7.171 -2.189 2.393 1.00 15.00 N ATOM 175 CA THR A 308 -8.429 -2.425 1.685 1.00 15.00 C ATOM 176 C THR A 308 -9.391 -3.187 2.580 1.00 15.00 C ATOM 177 O THR A 308 -8.964 -4.016 3.395 1.00 15.00 O ATOM 178 CB THR A 308 -8.253 -3.246 0.377 1.00 15.00 C ATOM 179 OG1 THR A 308 -7.330 -4.330 0.577 1.00 15.00 O ATOM 180 CG2 THR A 308 -7.794 -2.384 -0.793 1.00 15.00 C ATOM 0 H THR A 308 -6.472 -2.921 2.269 1.00 15.00 H new ATOM 0 HA THR A 308 -8.815 -1.440 1.422 1.00 15.00 H new ATOM 0 HB THR A 308 -9.234 -3.648 0.125 1.00 15.00 H new ATOM 0 HG1 THR A 308 -7.110 -4.736 -0.287 1.00 15.00 H new ATOM 0 HG21 THR A 308 -7.686 -3.005 -1.682 1.00 15.00 H new ATOM 0 HG22 THR A 308 -8.532 -1.604 -0.982 1.00 15.00 H new ATOM 0 HG23 THR A 308 -6.835 -1.925 -0.553 1.00 15.00 H new ATOM 188 N ALA A 309 -10.685 -2.930 2.395 1.00 15.00 N ATOM 189 CA ALA A 309 -11.737 -3.534 3.213 1.00 15.00 C ATOM 190 C ALA A 309 -11.750 -5.056 3.082 1.00 15.00 C ATOM 191 O ALA A 309 -12.371 -5.755 3.882 1.00 15.00 O ATOM 192 CB ALA A 309 -13.093 -2.955 2.835 1.00 15.00 C ATOM 0 H ALA A 309 -11.034 -2.298 1.675 1.00 15.00 H new ATOM 0 HA ALA A 309 -11.526 -3.297 4.256 1.00 15.00 H new ATOM 0 HB1 ALA A 309 -13.868 -3.412 3.450 1.00 15.00 H new ATOM 0 HB2 ALA A 309 -13.087 -1.878 3.000 1.00 15.00 H new ATOM 0 HB3 ALA A 309 -13.296 -3.160 1.784 1.00 15.00 H new ATOM 198 N THR A 310 -11.064 -5.564 2.065 1.00 15.00 N ATOM 199 CA THR A 310 -10.915 -6.998 1.879 1.00 15.00 C ATOM 200 C THR A 310 -9.995 -7.585 2.957 1.00 15.00 C ATOM 201 O THR A 310 -9.977 -8.793 3.187 1.00 15.00 O ATOM 202 CB THR A 310 -10.326 -7.304 0.489 1.00 15.00 C ATOM 203 OG1 THR A 310 -10.851 -6.379 -0.476 1.00 15.00 O ATOM 204 CG2 THR A 310 -10.652 -8.727 0.059 1.00 15.00 C ATOM 0 H THR A 310 -10.601 -4.998 1.354 1.00 15.00 H new ATOM 0 HA THR A 310 -11.902 -7.453 1.959 1.00 15.00 H new ATOM 0 HB THR A 310 -9.243 -7.200 0.548 1.00 15.00 H new ATOM 0 HG1 THR A 310 -11.039 -6.852 -1.314 1.00 15.00 H new ATOM 0 HG21 THR A 310 -10.224 -8.917 -0.926 1.00 15.00 H new ATOM 0 HG22 THR A 310 -10.232 -9.430 0.779 1.00 15.00 H new ATOM 0 HG23 THR A 310 -11.734 -8.855 0.016 1.00 15.00 H new ATOM 212 N GLY A 311 -9.245 -6.713 3.622 1.00 15.00 N ATOM 213 CA GLY A 311 -8.316 -7.154 4.644 1.00 15.00 C ATOM 214 C GLY A 311 -6.912 -7.330 4.102 1.00 15.00 C ATOM 215 O GLY A 311 -6.216 -8.277 4.461 1.00 15.00 O ATOM 0 H GLY A 311 -9.265 -5.705 3.470 1.00 15.00 H new ATOM 0 HA2 GLY A 311 -8.302 -6.428 5.457 1.00 15.00 H new ATOM 0 HA3 GLY A 311 -8.662 -8.098 5.065 1.00 15.00 H new ATOM 219 N ARG A 312 -6.492 -6.415 3.235 1.00 15.00 N ATOM 220 CA ARG A 312 -5.167 -6.497 2.618 1.00 15.00 C ATOM 221 C ARG A 312 -4.529 -5.119 2.600 1.00 15.00 C ATOM 222 O ARG A 312 -5.186 -4.144 2.236 1.00 15.00 O ATOM 223 CB ARG A 312 -5.250 -6.989 1.177 1.00 15.00 C ATOM 224 CG ARG A 312 -6.077 -8.231 0.942 1.00 15.00 C ATOM 225 CD ARG A 312 -6.343 -8.390 -0.543 1.00 15.00 C ATOM 226 NE ARG A 312 -7.331 -7.419 -1.023 1.00 15.00 N ATOM 227 CZ ARG A 312 -7.835 -7.407 -2.259 1.00 15.00 C ATOM 228 NH1 ARG A 312 -7.409 -8.272 -3.171 1.00 15.00 N1+ ATOM 229 NH2 ARG A 312 -8.766 -6.519 -2.588 1.00 15.00 N ATOM 0 H ARG A 312 -7.045 -5.610 2.942 1.00 15.00 H new ATOM 0 HA ARG A 312 -4.576 -7.200 3.205 1.00 15.00 H new ATOM 0 HB2 ARG A 312 -5.657 -6.185 0.564 1.00 15.00 H new ATOM 0 HB3 ARG A 312 -4.237 -7.179 0.821 1.00 15.00 H new ATOM 0 HG2 ARG A 312 -5.553 -9.107 1.324 1.00 15.00 H new ATOM 0 HG3 ARG A 312 -7.019 -8.161 1.485 1.00 15.00 H new ATOM 0 HD2 ARG A 312 -5.412 -8.265 -1.095 1.00 15.00 H new ATOM 0 HD3 ARG A 312 -6.699 -9.401 -0.743 1.00 15.00 H new ATOM 0 HE ARG A 312 -7.655 -6.706 -0.370 1.00 15.00 H new ATOM 0 HH11 ARG A 312 -6.690 -8.954 -2.930 1.00 15.00 H new ATOM 0 HH12 ARG A 312 -7.801 -8.255 -4.113 1.00 15.00 H new ATOM 0 HH21 ARG A 312 -9.096 -5.846 -1.896 1.00 15.00 H new ATOM 0 HH22 ARG A 312 -9.151 -6.510 -3.532 1.00 15.00 H new ATOM 243 N VAL A 313 -3.251 -5.030 2.928 1.00 15.00 N ATOM 244 CA VAL A 313 -2.608 -3.730 3.014 1.00 15.00 C ATOM 245 C VAL A 313 -1.683 -3.476 1.811 1.00 15.00 C ATOM 246 O VAL A 313 -0.877 -4.318 1.439 1.00 15.00 O ATOM 247 CB VAL A 313 -1.816 -3.571 4.323 1.00 15.00 C ATOM 248 CG1 VAL A 313 -1.649 -2.098 4.657 1.00 15.00 C ATOM 249 CG2 VAL A 313 -2.501 -4.308 5.465 1.00 15.00 C ATOM 0 H VAL A 313 -2.648 -5.826 3.136 1.00 15.00 H new ATOM 0 HA VAL A 313 -3.406 -2.988 3.002 1.00 15.00 H new ATOM 0 HB VAL A 313 -0.829 -4.012 4.185 1.00 15.00 H new ATOM 0 HG11 VAL A 313 -1.087 -1.997 5.585 1.00 15.00 H new ATOM 0 HG12 VAL A 313 -1.110 -1.601 3.851 1.00 15.00 H new ATOM 0 HG13 VAL A 313 -2.630 -1.638 4.775 1.00 15.00 H new ATOM 0 HG21 VAL A 313 -1.922 -4.181 6.380 1.00 15.00 H new ATOM 0 HG22 VAL A 313 -3.503 -3.903 5.610 1.00 15.00 H new ATOM 0 HG23 VAL A 313 -2.570 -5.369 5.224 1.00 15.00 H new ATOM 259 N TYR A 314 -1.806 -2.292 1.232 1.00 15.00 N ATOM 260 CA TYR A 314 -1.117 -1.899 0.033 1.00 15.00 C ATOM 261 C TYR A 314 -0.537 -0.509 0.260 1.00 15.00 C ATOM 262 O TYR A 314 -1.264 0.461 0.484 1.00 15.00 O ATOM 263 CB TYR A 314 -2.081 -1.895 -1.172 1.00 15.00 C ATOM 264 CG TYR A 314 -3.270 -0.965 -1.004 1.00 15.00 C ATOM 265 CD1 TYR A 314 -4.297 -1.278 -0.123 1.00 15.00 C ATOM 266 CD2 TYR A 314 -3.352 0.238 -1.703 1.00 15.00 C ATOM 267 CE1 TYR A 314 -5.366 -0.427 0.056 1.00 15.00 C ATOM 268 CE2 TYR A 314 -4.426 1.093 -1.524 1.00 15.00 C ATOM 269 CZ TYR A 314 -5.427 0.752 -0.640 1.00 15.00 C ATOM 270 OH TYR A 314 -6.499 1.588 -0.447 1.00 15.00 O ATOM 0 H TYR A 314 -2.411 -1.560 1.604 1.00 15.00 H new ATOM 0 HA TYR A 314 -0.319 -2.607 -0.190 1.00 15.00 H new ATOM 0 HB2 TYR A 314 -1.529 -1.605 -2.066 1.00 15.00 H new ATOM 0 HB3 TYR A 314 -2.445 -2.909 -1.337 1.00 15.00 H new ATOM 0 HD1 TYR A 314 -4.257 -2.204 0.431 1.00 15.00 H new ATOM 0 HD2 TYR A 314 -2.567 0.507 -2.394 1.00 15.00 H new ATOM 0 HE1 TYR A 314 -6.156 -0.689 0.745 1.00 15.00 H new ATOM 0 HE2 TYR A 314 -4.479 2.021 -2.073 1.00 15.00 H new ATOM 0 HH TYR A 314 -6.399 2.384 -1.010 1.00 15.00 H new ATOM 280 N PHE A 315 0.765 -0.423 0.274 1.00 15.00 N ATOM 281 CA PHE A 315 1.427 0.845 0.456 1.00 15.00 C ATOM 282 C PHE A 315 1.837 1.387 -0.893 1.00 15.00 C ATOM 283 O PHE A 315 2.607 0.760 -1.604 1.00 15.00 O ATOM 284 CB PHE A 315 2.670 0.695 1.323 1.00 15.00 C ATOM 285 CG PHE A 315 2.429 0.223 2.728 1.00 15.00 C ATOM 286 CD1 PHE A 315 1.783 -0.974 2.974 1.00 15.00 C ATOM 287 CD2 PHE A 315 2.879 0.969 3.804 1.00 15.00 C ATOM 288 CE1 PHE A 315 1.587 -1.417 4.262 1.00 15.00 C ATOM 289 CE2 PHE A 315 2.692 0.524 5.098 1.00 15.00 C ATOM 290 CZ PHE A 315 2.043 -0.672 5.324 1.00 15.00 C ATOM 0 H PHE A 315 1.393 -1.219 0.161 1.00 15.00 H new ATOM 0 HA PHE A 315 0.735 1.526 0.951 1.00 15.00 H new ATOM 0 HB2 PHE A 315 3.349 -0.005 0.835 1.00 15.00 H new ATOM 0 HB3 PHE A 315 3.180 1.657 1.365 1.00 15.00 H new ATOM 0 HD1 PHE A 315 1.428 -1.569 2.145 1.00 15.00 H new ATOM 0 HD2 PHE A 315 3.382 1.909 3.630 1.00 15.00 H new ATOM 0 HE1 PHE A 315 1.074 -2.351 4.439 1.00 15.00 H new ATOM 0 HE2 PHE A 315 3.053 1.110 5.930 1.00 15.00 H new ATOM 0 HZ PHE A 315 1.893 -1.023 6.334 1.00 15.00 H new ATOM 300 N VAL A 316 1.340 2.543 -1.251 1.00 15.00 N ATOM 301 CA VAL A 316 1.721 3.124 -2.506 1.00 15.00 C ATOM 302 C VAL A 316 2.960 3.996 -2.305 1.00 15.00 C ATOM 303 O VAL A 316 2.975 4.882 -1.449 1.00 15.00 O ATOM 304 CB VAL A 316 0.576 3.933 -3.164 1.00 15.00 C ATOM 305 CG1 VAL A 316 -0.438 2.993 -3.795 1.00 15.00 C ATOM 306 CG2 VAL A 316 -0.126 4.840 -2.170 1.00 15.00 C ATOM 0 H VAL A 316 0.681 3.091 -0.699 1.00 15.00 H new ATOM 0 HA VAL A 316 1.951 2.310 -3.194 1.00 15.00 H new ATOM 0 HB VAL A 316 1.027 4.561 -3.932 1.00 15.00 H new ATOM 0 HG11 VAL A 316 -1.237 3.575 -4.254 1.00 15.00 H new ATOM 0 HG12 VAL A 316 0.053 2.387 -4.557 1.00 15.00 H new ATOM 0 HG13 VAL A 316 -0.857 2.342 -3.028 1.00 15.00 H new ATOM 0 HG21 VAL A 316 -0.921 5.388 -2.676 1.00 15.00 H new ATOM 0 HG22 VAL A 316 -0.553 4.239 -1.367 1.00 15.00 H new ATOM 0 HG23 VAL A 316 0.592 5.546 -1.752 1.00 15.00 H new ATOM 316 N ASP A 317 4.026 3.723 -3.051 1.00 15.00 N ATOM 317 CA ASP A 317 5.223 4.522 -2.948 1.00 15.00 C ATOM 318 C ASP A 317 5.108 5.652 -3.934 1.00 15.00 C ATOM 319 O ASP A 317 4.927 5.408 -5.127 1.00 15.00 O ATOM 320 CB ASP A 317 6.489 3.726 -3.295 1.00 15.00 C ATOM 321 CG ASP A 317 6.419 2.261 -2.944 1.00 15.00 C ATOM 322 OD1 ASP A 317 5.812 1.494 -3.718 1.00 15.00 O1- ATOM 323 OD2 ASP A 317 7.015 1.871 -1.925 1.00 15.00 O ATOM 0 H ASP A 317 4.077 2.959 -3.725 1.00 15.00 H new ATOM 0 HA ASP A 317 5.311 4.869 -1.918 1.00 15.00 H new ATOM 0 HB2 ASP A 317 6.683 3.822 -4.363 1.00 15.00 H new ATOM 0 HB3 ASP A 317 7.337 4.172 -2.776 1.00 15.00 H new ATOM 328 N HIS A 318 5.193 6.883 -3.452 1.00 15.00 N ATOM 329 CA HIS A 318 5.224 8.032 -4.345 1.00 15.00 C ATOM 330 C HIS A 318 6.584 8.103 -5.027 1.00 15.00 C ATOM 331 O HIS A 318 6.766 8.824 -6.004 1.00 15.00 O ATOM 332 CB HIS A 318 4.927 9.337 -3.602 1.00 15.00 C ATOM 333 CG HIS A 318 3.505 9.477 -3.127 1.00 15.00 C ATOM 334 ND1 HIS A 318 2.450 8.728 -3.618 1.00 15.00 N ATOM 335 CD2 HIS A 318 2.969 10.296 -2.193 1.00 15.00 C ATOM 336 CE1 HIS A 318 1.340 9.084 -3.003 1.00 15.00 C ATOM 337 NE2 HIS A 318 1.621 10.033 -2.129 1.00 15.00 N ATOM 0 H HIS A 318 5.241 7.111 -2.459 1.00 15.00 H new ATOM 0 HA HIS A 318 4.443 7.906 -5.095 1.00 15.00 H new ATOM 0 HB2 HIS A 318 5.593 9.410 -2.742 1.00 15.00 H new ATOM 0 HB3 HIS A 318 5.161 10.175 -4.258 1.00 15.00 H new ATOM 0 HD1 HIS A 318 2.520 8.013 -4.342 1.00 15.00 H new ATOM 0 HD2 HIS A 318 3.504 11.026 -1.603 1.00 15.00 H new ATOM 0 HE1 HIS A 318 0.360 8.667 -3.184 1.00 15.00 H new ATOM 0 HE2 HIS A 318 0.952 10.493 -1.511 1.00 15.00 H new ATOM 346 N ASN A 319 7.536 7.351 -4.477 1.00 15.00 N ATOM 347 CA ASN A 319 8.880 7.255 -5.036 1.00 15.00 C ATOM 348 C ASN A 319 8.844 6.559 -6.393 1.00 15.00 C ATOM 349 O ASN A 319 9.176 7.150 -7.417 1.00 15.00 O ATOM 350 CB ASN A 319 9.808 6.475 -4.089 1.00 15.00 C ATOM 351 CG ASN A 319 9.726 6.952 -2.650 1.00 15.00 C ATOM 352 OD1 ASN A 319 8.919 6.273 -1.845 1.00 15.00 O flip ATOM 353 ND2 ASN A 319 10.400 7.901 -2.256 1.00 15.00 N flip ATOM 0 H ASN A 319 7.396 6.794 -3.634 1.00 15.00 H new ATOM 0 HA ASN A 319 9.265 8.267 -5.159 1.00 15.00 H new ATOM 0 HB2 ASN A 319 9.552 5.416 -4.130 1.00 15.00 H new ATOM 0 HB3 ASN A 319 10.836 6.568 -4.439 1.00 15.00 H new ATOM 0 HD21 ASN A 319 11.009 8.398 -2.906 1.00 15.00 H new ATOM 0 HD22 ASN A 319 10.350 8.191 -1.279 1.00 15.00 H new ATOM 360 N ASN A 320 8.422 5.299 -6.393 1.00 15.00 N ATOM 361 CA ASN A 320 8.395 4.498 -7.616 1.00 15.00 C ATOM 362 C ASN A 320 7.029 4.589 -8.296 1.00 15.00 C ATOM 363 O ASN A 320 6.877 4.225 -9.462 1.00 15.00 O ATOM 364 CB ASN A 320 8.740 3.038 -7.295 1.00 15.00 C ATOM 365 CG ASN A 320 8.938 2.186 -8.537 1.00 15.00 C ATOM 366 OD1 ASN A 320 8.000 1.570 -9.040 1.00 15.00 O ATOM 367 ND2 ASN A 320 10.164 2.137 -9.034 1.00 15.00 N ATOM 0 H ASN A 320 8.094 4.809 -5.561 1.00 15.00 H new ATOM 0 HA ASN A 320 9.141 4.893 -8.305 1.00 15.00 H new ATOM 0 HB2 ASN A 320 9.648 3.009 -6.693 1.00 15.00 H new ATOM 0 HB3 ASN A 320 7.943 2.607 -6.689 1.00 15.00 H new ATOM 0 HD21 ASN A 320 10.356 1.574 -9.863 1.00 15.00 H new ATOM 0 HD22 ASN A 320 10.916 2.662 -8.588 1.00 15.00 H new ATOM 374 N ARG A 321 6.045 5.083 -7.545 1.00 15.00 N ATOM 375 CA ARG A 321 4.664 5.219 -8.017 1.00 15.00 C ATOM 376 C ARG A 321 4.018 3.853 -8.223 1.00 15.00 C ATOM 377 O ARG A 321 3.334 3.612 -9.218 1.00 15.00 O ATOM 378 CB ARG A 321 4.591 6.057 -9.295 1.00 15.00 C ATOM 379 CG ARG A 321 4.929 7.523 -9.079 1.00 15.00 C ATOM 380 CD ARG A 321 4.870 8.301 -10.380 1.00 15.00 C ATOM 381 NE ARG A 321 3.507 8.434 -10.902 1.00 15.00 N ATOM 382 CZ ARG A 321 3.059 7.786 -11.981 1.00 15.00 C ATOM 383 NH1 ARG A 321 3.818 6.874 -12.575 1.00 15.00 N1+ ATOM 384 NH2 ARG A 321 1.842 8.031 -12.453 1.00 15.00 N ATOM 0 H ARG A 321 6.183 5.402 -6.586 1.00 15.00 H new ATOM 0 HA ARG A 321 4.103 5.744 -7.244 1.00 15.00 H new ATOM 0 HB2 ARG A 321 5.276 5.639 -10.033 1.00 15.00 H new ATOM 0 HB3 ARG A 321 3.587 5.982 -9.713 1.00 15.00 H new ATOM 0 HG2 ARG A 321 4.232 7.957 -8.362 1.00 15.00 H new ATOM 0 HG3 ARG A 321 5.926 7.608 -8.647 1.00 15.00 H new ATOM 0 HD2 ARG A 321 5.293 9.294 -10.224 1.00 15.00 H new ATOM 0 HD3 ARG A 321 5.492 7.803 -11.124 1.00 15.00 H new ATOM 0 HE ARG A 321 2.864 9.057 -10.414 1.00 15.00 H new ATOM 0 HH11 ARG A 321 4.747 6.666 -12.208 1.00 15.00 H new ATOM 0 HH12 ARG A 321 3.473 6.381 -13.399 1.00 15.00 H new ATOM 0 HH21 ARG A 321 1.244 8.717 -11.991 1.00 15.00 H new ATOM 0 HH22 ARG A 321 1.505 7.533 -13.277 1.00 15.00 H new ATOM 398 N THR A 322 4.210 2.980 -7.248 1.00 15.00 N ATOM 399 CA THR A 322 3.665 1.623 -7.307 1.00 15.00 C ATOM 400 C THR A 322 2.923 1.282 -6.009 1.00 15.00 C ATOM 401 O THR A 322 3.243 1.828 -4.957 1.00 15.00 O ATOM 402 CB THR A 322 4.787 0.595 -7.581 1.00 15.00 C ATOM 403 OG1 THR A 322 5.450 0.931 -8.808 1.00 15.00 O ATOM 404 CG2 THR A 322 4.239 -0.823 -7.688 1.00 15.00 C ATOM 0 H THR A 322 4.741 3.183 -6.401 1.00 15.00 H new ATOM 0 HA THR A 322 2.952 1.577 -8.130 1.00 15.00 H new ATOM 0 HB THR A 322 5.484 0.630 -6.744 1.00 15.00 H new ATOM 0 HG1 THR A 322 6.410 1.036 -8.643 1.00 15.00 H new ATOM 0 HG21 THR A 322 5.058 -1.516 -7.881 1.00 15.00 H new ATOM 0 HG22 THR A 322 3.746 -1.094 -6.754 1.00 15.00 H new ATOM 0 HG23 THR A 322 3.520 -0.874 -8.506 1.00 15.00 H new ATOM 412 N THR A 323 1.904 0.424 -6.089 1.00 15.00 N ATOM 413 CA THR A 323 1.198 -0.022 -4.891 1.00 15.00 C ATOM 414 C THR A 323 1.804 -1.327 -4.368 1.00 15.00 C ATOM 415 O THR A 323 2.275 -2.159 -5.145 1.00 15.00 O ATOM 416 CB THR A 323 -0.319 -0.187 -5.134 1.00 15.00 C ATOM 417 OG1 THR A 323 -0.991 -0.435 -3.895 1.00 15.00 O ATOM 418 CG2 THR A 323 -0.620 -1.317 -6.100 1.00 15.00 C ATOM 0 H THR A 323 1.554 0.029 -6.962 1.00 15.00 H new ATOM 0 HA THR A 323 1.320 0.754 -4.136 1.00 15.00 H new ATOM 0 HB THR A 323 -0.678 0.742 -5.576 1.00 15.00 H new ATOM 0 HG1 THR A 323 -1.952 -0.536 -4.059 1.00 15.00 H new ATOM 0 HG21 THR A 323 -1.698 -1.397 -6.242 1.00 15.00 H new ATOM 0 HG22 THR A 323 -0.142 -1.113 -7.058 1.00 15.00 H new ATOM 0 HG23 THR A 323 -0.237 -2.254 -5.695 1.00 15.00 H new ATOM 426 N GLN A 324 1.808 -1.492 -3.050 1.00 15.00 N ATOM 427 CA GLN A 324 2.513 -2.603 -2.420 1.00 15.00 C ATOM 428 C GLN A 324 1.625 -3.404 -1.470 1.00 15.00 C ATOM 429 O GLN A 324 1.501 -3.053 -0.304 1.00 15.00 O ATOM 430 CB GLN A 324 3.727 -2.090 -1.623 1.00 15.00 C ATOM 431 CG GLN A 324 4.768 -1.353 -2.448 1.00 15.00 C ATOM 432 CD GLN A 324 5.532 -2.270 -3.388 1.00 15.00 C ATOM 433 OE1 GLN A 324 6.580 -2.815 -3.035 1.00 15.00 O ATOM 434 NE2 GLN A 324 5.006 -2.464 -4.585 1.00 15.00 N ATOM 0 H GLN A 324 1.331 -0.871 -2.397 1.00 15.00 H new ATOM 0 HA GLN A 324 2.830 -3.257 -3.232 1.00 15.00 H new ATOM 0 HB2 GLN A 324 3.372 -1.426 -0.835 1.00 15.00 H new ATOM 0 HB3 GLN A 324 4.206 -2.938 -1.133 1.00 15.00 H new ATOM 0 HG2 GLN A 324 4.278 -0.572 -3.029 1.00 15.00 H new ATOM 0 HG3 GLN A 324 5.472 -0.859 -1.779 1.00 15.00 H new ATOM 0 HE21 GLN A 324 4.137 -1.996 -4.842 1.00 15.00 H new ATOM 0 HE22 GLN A 324 5.469 -3.082 -5.251 1.00 15.00 H new ATOM 443 N PHE A 325 1.008 -4.477 -1.968 1.00 15.00 N ATOM 444 CA PHE A 325 0.438 -5.509 -1.086 1.00 15.00 C ATOM 445 C PHE A 325 1.566 -6.230 -0.396 1.00 15.00 C ATOM 446 O PHE A 325 1.384 -7.086 0.466 1.00 15.00 O ATOM 447 CB PHE A 325 -0.445 -6.501 -1.829 1.00 15.00 C ATOM 448 CG PHE A 325 -1.882 -6.115 -1.772 1.00 15.00 C ATOM 449 CD1 PHE A 325 -2.401 -5.504 -0.638 1.00 15.00 C ATOM 450 CD2 PHE A 325 -2.715 -6.346 -2.847 1.00 15.00 C ATOM 451 CE1 PHE A 325 -3.729 -5.129 -0.604 1.00 15.00 C ATOM 452 CE2 PHE A 325 -4.042 -5.978 -2.809 1.00 15.00 C ATOM 453 CZ PHE A 325 -4.549 -5.366 -1.689 1.00 15.00 C ATOM 0 H PHE A 325 0.889 -4.657 -2.965 1.00 15.00 H new ATOM 0 HA PHE A 325 -0.204 -5.012 -0.359 1.00 15.00 H new ATOM 0 HB2 PHE A 325 -0.126 -6.562 -2.870 1.00 15.00 H new ATOM 0 HB3 PHE A 325 -0.318 -7.494 -1.398 1.00 15.00 H new ATOM 0 HD1 PHE A 325 -1.766 -5.322 0.217 1.00 15.00 H new ATOM 0 HD2 PHE A 325 -2.321 -6.823 -3.732 1.00 15.00 H new ATOM 0 HE1 PHE A 325 -4.129 -4.648 0.276 1.00 15.00 H new ATOM 0 HE2 PHE A 325 -4.682 -6.170 -3.658 1.00 15.00 H new ATOM 0 HZ PHE A 325 -5.587 -5.071 -1.657 1.00 15.00 H new ATOM 463 N THR A 326 2.734 -5.909 -0.875 1.00 15.00 N ATOM 464 CA THR A 326 3.962 -6.420 -0.321 1.00 15.00 C ATOM 465 C THR A 326 4.381 -5.420 0.741 1.00 15.00 C ATOM 466 O THR A 326 5.068 -4.436 0.459 1.00 15.00 O ATOM 467 CB THR A 326 5.054 -6.566 -1.398 1.00 15.00 C ATOM 468 OG1 THR A 326 4.547 -7.363 -2.478 1.00 15.00 O ATOM 469 CG2 THR A 326 6.304 -7.223 -0.827 1.00 15.00 C ATOM 0 H THR A 326 2.865 -5.280 -1.667 1.00 15.00 H new ATOM 0 HA THR A 326 3.818 -7.417 0.095 1.00 15.00 H new ATOM 0 HB THR A 326 5.323 -5.572 -1.756 1.00 15.00 H new ATOM 0 HG1 THR A 326 5.237 -7.458 -3.167 1.00 15.00 H new ATOM 0 HG21 THR A 326 7.057 -7.313 -1.609 1.00 15.00 H new ATOM 0 HG22 THR A 326 6.697 -6.613 -0.014 1.00 15.00 H new ATOM 0 HG23 THR A 326 6.054 -8.214 -0.449 1.00 15.00 H new ATOM 477 N ASP A 327 3.913 -5.648 1.949 1.00 15.00 N ATOM 478 CA ASP A 327 3.836 -4.606 2.930 1.00 15.00 C ATOM 479 C ASP A 327 4.745 -4.790 4.091 1.00 15.00 C ATOM 480 O ASP A 327 5.099 -5.898 4.499 1.00 15.00 O ATOM 481 CB ASP A 327 2.429 -4.404 3.447 1.00 15.00 C ATOM 482 CG ASP A 327 1.666 -5.692 3.690 1.00 15.00 C ATOM 483 OD1 ASP A 327 2.292 -6.673 4.139 1.00 15.00 O ATOM 484 OD2 ASP A 327 0.440 -5.704 3.496 1.00 15.00 O1- ATOM 0 H ASP A 327 3.579 -6.557 2.270 1.00 15.00 H new ATOM 0 HA ASP A 327 4.163 -3.719 2.388 1.00 15.00 H new ATOM 0 HB2 ASP A 327 2.474 -3.840 4.379 1.00 15.00 H new ATOM 0 HB3 ASP A 327 1.875 -3.796 2.732 1.00 15.00 H new ATOM 489 N PRO A 328 5.126 -3.650 4.630 1.00 15.00 N ATOM 490 CA PRO A 328 5.802 -3.560 5.898 1.00 15.00 C ATOM 491 C PRO A 328 4.844 -4.062 6.985 1.00 15.00 C ATOM 492 O PRO A 328 5.234 -4.305 8.123 1.00 15.00 O ATOM 493 CB PRO A 328 6.137 -2.061 6.025 1.00 15.00 C ATOM 494 CG PRO A 328 5.894 -1.491 4.656 1.00 15.00 C ATOM 495 CD PRO A 328 4.827 -2.326 4.071 1.00 15.00 C ATOM 0 HA PRO A 328 6.707 -4.161 5.990 1.00 15.00 H new ATOM 0 HB2 PRO A 328 5.507 -1.578 6.771 1.00 15.00 H new ATOM 0 HB3 PRO A 328 7.171 -1.913 6.337 1.00 15.00 H new ATOM 0 HG2 PRO A 328 5.589 -0.446 4.713 1.00 15.00 H new ATOM 0 HG3 PRO A 328 6.799 -1.526 4.049 1.00 15.00 H new ATOM 0 HD2 PRO A 328 3.835 -1.978 4.358 1.00 15.00 H new ATOM 0 HD3 PRO A 328 4.862 -2.327 2.982 1.00 15.00 H new ATOM 503 N ARG A 329 3.561 -4.169 6.593 1.00 15.00 N ATOM 504 CA ARG A 329 2.517 -4.762 7.421 1.00 15.00 C ATOM 505 C ARG A 329 2.838 -6.219 7.761 1.00 15.00 C ATOM 506 O ARG A 329 3.129 -6.534 8.917 1.00 15.00 O ATOM 507 CB ARG A 329 1.133 -4.664 6.732 1.00 15.00 C ATOM 508 CG ARG A 329 0.394 -3.382 7.075 1.00 15.00 C ATOM 509 CD ARG A 329 0.141 -3.281 8.572 1.00 15.00 C ATOM 510 NE ARG A 329 -0.441 -4.512 9.101 1.00 15.00 N ATOM 511 CZ ARG A 329 0.015 -5.148 10.181 1.00 15.00 C ATOM 512 NH1 ARG A 329 0.988 -4.616 10.915 1.00 15.00 N1+ ATOM 513 NH2 ARG A 329 -0.514 -6.310 10.533 1.00 15.00 N ATOM 0 H ARG A 329 3.227 -3.842 5.686 1.00 15.00 H new ATOM 0 HA ARG A 329 2.479 -4.195 8.351 1.00 15.00 H new ATOM 0 HB2 ARG A 329 1.265 -4.724 5.652 1.00 15.00 H new ATOM 0 HB3 ARG A 329 0.524 -5.519 7.027 1.00 15.00 H new ATOM 0 HG2 ARG A 329 0.976 -2.523 6.742 1.00 15.00 H new ATOM 0 HG3 ARG A 329 -0.555 -3.351 6.539 1.00 15.00 H new ATOM 0 HD2 ARG A 329 1.078 -3.070 9.087 1.00 15.00 H new ATOM 0 HD3 ARG A 329 -0.529 -2.445 8.773 1.00 15.00 H new ATOM 0 HE ARG A 329 -1.245 -4.909 8.615 1.00 15.00 H new ATOM 0 HH11 ARG A 329 1.390 -3.716 10.653 1.00 15.00 H new ATOM 0 HH12 ARG A 329 1.332 -5.108 11.740 1.00 15.00 H new ATOM 0 HH21 ARG A 329 -1.268 -6.716 9.979 1.00 15.00 H new ATOM 0 HH22 ARG A 329 -0.168 -6.799 11.358 1.00 15.00 H new ATOM 645 N PRO B 207 -3.889 -9.064 -6.970 1.00 15.00 N ATOM 646 CA PRO B 207 -3.609 -7.823 -7.689 1.00 15.00 C ATOM 647 C PRO B 207 -4.151 -6.599 -6.945 1.00 15.00 C ATOM 648 O PRO B 207 -5.355 -6.501 -6.691 1.00 15.00 O ATOM 649 CB PRO B 207 -4.371 -8.010 -9.006 1.00 15.00 C ATOM 650 CG PRO B 207 -4.527 -9.486 -9.188 1.00 15.00 C ATOM 651 CD PRO B 207 -4.410 -10.121 -7.827 1.00 15.00 C ATOM 0 HA PRO B 207 -2.540 -7.647 -7.811 1.00 15.00 H new ATOM 0 HB2 PRO B 207 -5.342 -7.517 -8.968 1.00 15.00 H new ATOM 0 HB3 PRO B 207 -3.823 -7.570 -9.839 1.00 15.00 H new ATOM 0 HG2 PRO B 207 -5.492 -9.718 -9.638 1.00 15.00 H new ATOM 0 HG3 PRO B 207 -3.761 -9.873 -9.860 1.00 15.00 H new ATOM 0 HD2 PRO B 207 -5.377 -10.478 -7.472 1.00 15.00 H new ATOM 0 HD3 PRO B 207 -3.740 -10.981 -7.847 1.00 15.00 H new ATOM 659 N PRO B 208 -3.266 -5.654 -6.570 1.00 15.00 N ATOM 660 CA PRO B 208 -3.637 -4.517 -5.734 1.00 15.00 C ATOM 661 C PRO B 208 -4.298 -3.369 -6.501 1.00 15.00 C ATOM 662 O PRO B 208 -4.257 -3.316 -7.734 1.00 15.00 O ATOM 663 CB PRO B 208 -2.302 -4.051 -5.127 1.00 15.00 C ATOM 664 CG PRO B 208 -1.232 -4.907 -5.729 1.00 15.00 C ATOM 665 CD PRO B 208 -1.838 -5.618 -6.905 1.00 15.00 C ATOM 0 HA PRO B 208 -4.384 -4.813 -4.998 1.00 15.00 H new ATOM 0 HB2 PRO B 208 -2.124 -2.998 -5.346 1.00 15.00 H new ATOM 0 HB3 PRO B 208 -2.314 -4.153 -4.042 1.00 15.00 H new ATOM 0 HG2 PRO B 208 -0.384 -4.298 -6.043 1.00 15.00 H new ATOM 0 HG3 PRO B 208 -0.857 -5.624 -4.998 1.00 15.00 H new ATOM 0 HD2 PRO B 208 -1.656 -5.084 -7.837 1.00 15.00 H new ATOM 0 HD3 PRO B 208 -1.427 -6.620 -7.026 1.00 15.00 H new ATOM 673 N PRO B 209 -4.917 -2.439 -5.745 1.00 15.00 N ATOM 674 CA PRO B 209 -5.545 -1.227 -6.288 1.00 15.00 C ATOM 675 C PRO B 209 -4.632 -0.468 -7.257 1.00 15.00 C ATOM 676 O PRO B 209 -3.449 -0.267 -6.974 1.00 15.00 O ATOM 677 CB PRO B 209 -5.792 -0.356 -5.047 1.00 15.00 C ATOM 678 CG PRO B 209 -5.697 -1.248 -3.859 1.00 15.00 C ATOM 679 CD PRO B 209 -5.072 -2.543 -4.286 1.00 15.00 C ATOM 0 HA PRO B 209 -6.442 -1.474 -6.855 1.00 15.00 H new ATOM 0 HB2 PRO B 209 -5.056 0.446 -4.986 1.00 15.00 H new ATOM 0 HB3 PRO B 209 -6.773 0.116 -5.097 1.00 15.00 H new ATOM 0 HG2 PRO B 209 -5.099 -0.778 -3.079 1.00 15.00 H new ATOM 0 HG3 PRO B 209 -6.687 -1.425 -3.438 1.00 15.00 H new ATOM 0 HD2 PRO B 209 -4.109 -2.694 -3.798 1.00 15.00 H new ATOM 0 HD3 PRO B 209 -5.702 -3.391 -4.017 1.00 15.00 H new ATOM 687 N PRO B 210 -5.178 -0.036 -8.410 1.00 15.00 N ATOM 688 CA PRO B 210 -4.445 0.783 -9.388 1.00 15.00 C ATOM 689 C PRO B 210 -3.855 2.028 -8.734 1.00 15.00 C ATOM 690 O PRO B 210 -4.487 2.630 -7.860 1.00 15.00 O ATOM 691 CB PRO B 210 -5.521 1.174 -10.404 1.00 15.00 C ATOM 692 CG PRO B 210 -6.555 0.110 -10.289 1.00 15.00 C ATOM 693 CD PRO B 210 -6.556 -0.312 -8.847 1.00 15.00 C ATOM 0 HA PRO B 210 -3.604 0.251 -9.832 1.00 15.00 H new ATOM 0 HB2 PRO B 210 -5.937 2.156 -10.181 1.00 15.00 H new ATOM 0 HB3 PRO B 210 -5.113 1.222 -11.414 1.00 15.00 H new ATOM 0 HG2 PRO B 210 -7.535 0.484 -10.587 1.00 15.00 H new ATOM 0 HG3 PRO B 210 -6.323 -0.732 -10.942 1.00 15.00 H new ATOM 0 HD2 PRO B 210 -7.283 0.253 -8.264 1.00 15.00 H new ATOM 0 HD3 PRO B 210 -6.809 -1.367 -8.737 1.00 15.00 H new ATOM 701 N TYR B 211 -2.659 2.425 -9.163 1.00 15.00 N ATOM 702 CA TYR B 211 -1.933 3.494 -8.490 1.00 15.00 C ATOM 703 C TYR B 211 -2.636 4.846 -8.587 1.00 15.00 C ATOM 704 O TYR B 211 -2.531 5.566 -9.582 1.00 15.00 O ATOM 705 CB TYR B 211 -0.500 3.622 -8.999 1.00 15.00 C ATOM 706 CG TYR B 211 0.342 4.557 -8.153 1.00 15.00 C ATOM 707 CD1 TYR B 211 0.658 4.222 -6.844 1.00 15.00 C ATOM 708 CD2 TYR B 211 0.825 5.764 -8.653 1.00 15.00 C ATOM 709 CE1 TYR B 211 1.427 5.053 -6.059 1.00 15.00 C ATOM 710 CE2 TYR B 211 1.597 6.604 -7.863 1.00 15.00 C ATOM 711 CZ TYR B 211 1.893 6.238 -6.569 1.00 15.00 C ATOM 712 OH TYR B 211 2.670 7.053 -5.781 1.00 15.00 O ATOM 0 H TYR B 211 -2.177 2.025 -9.968 1.00 15.00 H new ATOM 0 HA TYR B 211 -1.909 3.206 -7.439 1.00 15.00 H new ATOM 0 HB2 TYR B 211 -0.035 2.636 -9.015 1.00 15.00 H new ATOM 0 HB3 TYR B 211 -0.515 3.984 -10.027 1.00 15.00 H new ATOM 0 HD1 TYR B 211 0.294 3.292 -6.433 1.00 15.00 H new ATOM 0 HD2 TYR B 211 0.596 6.050 -9.669 1.00 15.00 H new ATOM 0 HE1 TYR B 211 1.663 4.772 -5.043 1.00 15.00 H new ATOM 0 HE2 TYR B 211 1.963 7.539 -8.261 1.00 15.00 H new ATOM 0 HH TYR B 211 2.762 7.930 -6.208 1.00 15.00 H new ATOM 722 N SER B 212 -3.398 5.134 -7.560 1.00 15.00 N ATOM 723 CA SER B 212 -3.860 6.466 -7.264 1.00 15.00 C ATOM 724 C SER B 212 -3.209 6.849 -5.949 1.00 15.00 C ATOM 725 O SER B 212 -2.921 5.959 -5.145 1.00 15.00 O ATOM 726 CB SER B 212 -5.389 6.501 -7.179 1.00 15.00 C ATOM 727 OG SER B 212 -5.893 5.425 -6.405 1.00 15.00 O ATOM 0 H SER B 212 -3.721 4.433 -6.893 1.00 15.00 H new ATOM 0 HA SER B 212 -3.589 7.175 -8.047 1.00 15.00 H new ATOM 0 HB2 SER B 212 -5.708 7.446 -6.740 1.00 15.00 H new ATOM 0 HB3 SER B 212 -5.811 6.457 -8.183 1.00 15.00 H new ATOM 0 HG SER B 212 -6.871 5.478 -6.369 1.00 15.00 H new ATOM 733 N ARG B 213 -2.950 8.132 -5.715 1.00 15.00 N ATOM 734 CA ARG B 213 -2.165 8.511 -4.547 1.00 15.00 C ATOM 735 C ARG B 213 -2.873 8.025 -3.298 1.00 15.00 C ATOM 736 O ARG B 213 -2.281 7.362 -2.450 1.00 15.00 O ATOM 737 CB ARG B 213 -2.004 10.031 -4.419 1.00 15.00 C ATOM 738 CG ARG B 213 -1.481 10.746 -5.640 1.00 15.00 C ATOM 739 CD ARG B 213 -1.261 12.230 -5.374 1.00 15.00 C ATOM 740 NE ARG B 213 -0.723 12.476 -4.036 1.00 15.00 N ATOM 741 CZ ARG B 213 0.439 13.074 -3.782 1.00 15.00 C ATOM 742 NH1 ARG B 213 1.200 13.512 -4.774 1.00 15.00 N1+ ATOM 743 NH2 ARG B 213 0.823 13.250 -2.523 1.00 15.00 N ATOM 0 H ARG B 213 -3.262 8.907 -6.300 1.00 15.00 H new ATOM 0 HA ARG B 213 -1.179 8.062 -4.663 1.00 15.00 H new ATOM 0 HB2 ARG B 213 -2.973 10.458 -4.159 1.00 15.00 H new ATOM 0 HB3 ARG B 213 -1.331 10.236 -3.586 1.00 15.00 H new ATOM 0 HG2 ARG B 213 -0.542 10.290 -5.954 1.00 15.00 H new ATOM 0 HG3 ARG B 213 -2.186 10.624 -6.463 1.00 15.00 H new ATOM 0 HD2 ARG B 213 -0.576 12.634 -6.119 1.00 15.00 H new ATOM 0 HD3 ARG B 213 -2.205 12.762 -5.488 1.00 15.00 H new ATOM 0 HE ARG B 213 -1.279 12.167 -3.239 1.00 15.00 H new ATOM 0 HH11 ARG B 213 0.897 13.392 -5.741 1.00 15.00 H new ATOM 0 HH12 ARG B 213 2.089 13.969 -4.571 1.00 15.00 H new ATOM 0 HH21 ARG B 213 0.229 12.928 -1.759 1.00 15.00 H new ATOM 0 HH22 ARG B 213 1.712 13.707 -2.320 1.00 15.00 H new ATOM 757 N TYR B 214 -4.128 8.412 -3.174 1.00 15.00 N ATOM 758 CA TYR B 214 -4.950 7.992 -2.062 1.00 15.00 C ATOM 759 C TYR B 214 -6.164 7.241 -2.582 1.00 15.00 C ATOM 760 O TYR B 214 -7.181 7.840 -2.930 1.00 15.00 O ATOM 761 CB TYR B 214 -5.319 9.212 -1.205 1.00 15.00 C ATOM 762 CG TYR B 214 -4.097 10.060 -0.915 1.00 15.00 C ATOM 763 CD1 TYR B 214 -3.561 10.883 -1.899 1.00 15.00 C ATOM 764 CD2 TYR B 214 -3.432 9.981 0.299 1.00 15.00 C ATOM 765 CE1 TYR B 214 -2.407 11.597 -1.690 1.00 15.00 C ATOM 766 CE2 TYR B 214 -2.278 10.709 0.523 1.00 15.00 C ATOM 767 CZ TYR B 214 -1.766 11.510 -0.476 1.00 15.00 C ATOM 768 OH TYR B 214 -0.595 12.202 -0.263 1.00 15.00 O ATOM 0 H TYR B 214 -4.602 9.023 -3.839 1.00 15.00 H new ATOM 0 HA TYR B 214 -4.402 7.305 -1.417 1.00 15.00 H new ATOM 0 HB2 TYR B 214 -6.068 9.812 -1.722 1.00 15.00 H new ATOM 0 HB3 TYR B 214 -5.767 8.881 -0.268 1.00 15.00 H new ATOM 0 HD1 TYR B 214 -4.065 10.963 -2.851 1.00 15.00 H new ATOM 0 HD2 TYR B 214 -3.820 9.343 1.079 1.00 15.00 H new ATOM 0 HE1 TYR B 214 -2.005 12.223 -2.473 1.00 15.00 H new ATOM 0 HE2 TYR B 214 -1.778 10.650 1.479 1.00 15.00 H new ATOM 0 HH TYR B 214 0.075 11.600 0.123 1.00 15.00 H new ATOM 778 N PRO B 215 -6.032 5.918 -2.698 1.00 15.00 N ATOM 779 CA PRO B 215 -7.072 5.060 -3.243 1.00 15.00 C ATOM 780 C PRO B 215 -8.151 4.791 -2.207 1.00 15.00 C ATOM 781 O PRO B 215 -7.860 4.322 -1.110 1.00 15.00 O ATOM 782 CB PRO B 215 -6.331 3.769 -3.622 1.00 15.00 C ATOM 783 CG PRO B 215 -4.944 3.875 -3.050 1.00 15.00 C ATOM 784 CD PRO B 215 -4.853 5.158 -2.278 1.00 15.00 C ATOM 0 HA PRO B 215 -7.584 5.509 -4.094 1.00 15.00 H new ATOM 0 HB2 PRO B 215 -6.847 2.896 -3.222 1.00 15.00 H new ATOM 0 HB3 PRO B 215 -6.294 3.649 -4.705 1.00 15.00 H new ATOM 0 HG2 PRO B 215 -4.734 3.025 -2.401 1.00 15.00 H new ATOM 0 HG3 PRO B 215 -4.201 3.858 -3.848 1.00 15.00 H new ATOM 0 HD2 PRO B 215 -4.859 4.977 -1.203 1.00 15.00 H new ATOM 0 HD3 PRO B 215 -3.932 5.695 -2.506 1.00 15.00 H new