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= -3.31! C(o=-2.9!,f=-18!) USER MOD Set 1.2: B 211 TYR OH : rot 180:sc= -0.821! USER MOD Set 1.3: B 214 TYR OH : rot -130:sc= 1.23 USER MOD Set 2.1: A 320 ASN : amide:sc= 1.19 X(o=2.2,f=2.2) USER MOD Set 2.2: A 322 THR OG1 : rot -130:sc= 0.982 USER MOD Set 3.1: A 308 THR OG1 : rot 180:sc= -0.371 USER MOD Set 3.2: A 310 THR OG1 : rot -110:sc= 0.414 USER MOD Single : A 307 ASN : amide:sc= -1.64 K(o=-1.6,f=-6.6!) USER MOD Single : A 314 TYR OH : rot -147:sc= 1.39 USER MOD Single : A 319 ASN :FLIP amide:sc= 0 F(o=-1.2,f=0) USER MOD Single : A 323 THR OG1 : rot 180:sc= -2.23! USER MOD Single : A 324 GLN : amide:sc= 0.224 X(o=0.22,f=0) 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 6.218 5.485 10.023 1.00 15.00 N ATOM 25 CA LEU A 299 6.012 5.290 8.595 1.00 15.00 C ATOM 26 C LEU A 299 6.966 6.189 7.811 1.00 15.00 C ATOM 27 O LEU A 299 7.115 7.370 8.138 1.00 15.00 O ATOM 28 CB LEU A 299 4.562 5.631 8.236 1.00 15.00 C ATOM 29 CG LEU A 299 4.078 5.119 6.877 1.00 15.00 C ATOM 30 CD1 LEU A 299 3.818 3.620 6.934 1.00 15.00 C ATOM 31 CD2 LEU A 299 2.830 5.869 6.442 1.00 15.00 C ATOM 0 HA LEU A 299 6.210 4.249 8.338 1.00 15.00 H new ATOM 0 HB2 LEU A 299 3.910 5.225 9.010 1.00 15.00 H new ATOM 0 HB3 LEU A 299 4.447 6.715 8.258 1.00 15.00 H new ATOM 0 HG LEU A 299 4.859 5.300 6.139 1.00 15.00 H new ATOM 0 HD11 LEU A 299 3.475 3.273 5.959 1.00 15.00 H new ATOM 0 HD12 LEU A 299 4.739 3.101 7.200 1.00 15.00 H new ATOM 0 HD13 LEU A 299 3.054 3.411 7.683 1.00 15.00 H new ATOM 0 HD21 LEU A 299 2.499 5.493 5.474 1.00 15.00 H new ATOM 0 HD22 LEU A 299 2.041 5.720 7.179 1.00 15.00 H new ATOM 0 HD23 LEU A 299 3.054 6.933 6.361 1.00 15.00 H new ATOM 43 N PRO A 300 7.623 5.657 6.769 1.00 15.00 N ATOM 44 CA PRO A 300 8.552 6.442 5.951 1.00 15.00 C ATOM 45 C PRO A 300 7.825 7.567 5.215 1.00 15.00 C ATOM 46 O PRO A 300 6.768 7.346 4.633 1.00 15.00 O ATOM 47 CB PRO A 300 9.120 5.418 4.959 1.00 15.00 C ATOM 48 CG PRO A 300 8.791 4.082 5.539 1.00 15.00 C ATOM 49 CD PRO A 300 7.504 4.273 6.281 1.00 15.00 C ATOM 0 HA PRO A 300 9.324 6.929 6.546 1.00 15.00 H new ATOM 0 HB2 PRO A 300 8.675 5.538 3.971 1.00 15.00 H new ATOM 0 HB3 PRO A 300 10.197 5.541 4.840 1.00 15.00 H new ATOM 0 HG2 PRO A 300 8.685 3.330 4.757 1.00 15.00 H new ATOM 0 HG3 PRO A 300 9.581 3.739 6.206 1.00 15.00 H new ATOM 0 HD2 PRO A 300 6.638 4.144 5.632 1.00 15.00 H new ATOM 0 HD3 PRO A 300 7.398 3.561 7.100 1.00 15.00 H new ATOM 57 N PRO A 301 8.388 8.787 5.226 1.00 15.00 N ATOM 58 CA PRO A 301 7.741 9.975 4.644 1.00 15.00 C ATOM 59 C PRO A 301 7.461 9.850 3.144 1.00 15.00 C ATOM 60 O PRO A 301 6.648 10.591 2.591 1.00 15.00 O ATOM 61 CB PRO A 301 8.744 11.104 4.906 1.00 15.00 C ATOM 62 CG PRO A 301 9.621 10.599 6.000 1.00 15.00 C ATOM 63 CD PRO A 301 9.693 9.112 5.821 1.00 15.00 C ATOM 0 HA PRO A 301 6.760 10.138 5.090 1.00 15.00 H new ATOM 0 HB2 PRO A 301 9.323 11.333 4.011 1.00 15.00 H new ATOM 0 HB3 PRO A 301 8.236 12.022 5.200 1.00 15.00 H new ATOM 0 HG2 PRO A 301 10.613 11.047 5.943 1.00 15.00 H new ATOM 0 HG3 PRO A 301 9.212 10.855 6.977 1.00 15.00 H new ATOM 0 HD2 PRO A 301 10.517 8.823 5.169 1.00 15.00 H new ATOM 0 HD3 PRO A 301 9.843 8.598 6.770 1.00 15.00 H new ATOM 71 N GLY A 302 8.153 8.934 2.484 1.00 15.00 N ATOM 72 CA GLY A 302 7.917 8.698 1.072 1.00 15.00 C ATOM 73 C GLY A 302 6.827 7.671 0.846 1.00 15.00 C ATOM 74 O GLY A 302 6.296 7.535 -0.262 1.00 15.00 O ATOM 0 H GLY A 302 8.876 8.348 2.901 1.00 15.00 H new ATOM 0 HA2 GLY A 302 7.639 9.635 0.589 1.00 15.00 H new ATOM 0 HA3 GLY A 302 8.840 8.358 0.601 1.00 15.00 H new ATOM 78 N TRP A 303 6.505 6.953 1.909 1.00 15.00 N ATOM 79 CA TRP A 303 5.566 5.848 1.852 1.00 15.00 C ATOM 80 C TRP A 303 4.163 6.281 2.238 1.00 15.00 C ATOM 81 O TRP A 303 3.982 7.187 3.054 1.00 15.00 O ATOM 82 CB TRP A 303 6.017 4.730 2.775 1.00 15.00 C ATOM 83 CG TRP A 303 6.997 3.826 2.127 1.00 15.00 C ATOM 84 CD1 TRP A 303 8.309 4.085 1.869 1.00 15.00 C ATOM 85 CD2 TRP A 303 6.738 2.512 1.640 1.00 15.00 C ATOM 86 NE1 TRP A 303 8.883 3.007 1.251 1.00 15.00 N ATOM 87 CE2 TRP A 303 7.934 2.029 1.103 1.00 15.00 C ATOM 88 CE3 TRP A 303 5.608 1.690 1.605 1.00 15.00 C ATOM 89 CZ2 TRP A 303 8.033 0.772 0.544 1.00 15.00 C ATOM 90 CZ3 TRP A 303 5.715 0.436 1.049 1.00 15.00 C ATOM 91 CH2 TRP A 303 6.921 -0.014 0.525 1.00 15.00 C ATOM 0 H TRP A 303 6.890 7.122 2.839 1.00 15.00 H new ATOM 0 HA TRP A 303 5.543 5.493 0.822 1.00 15.00 H new ATOM 0 HB2 TRP A 303 6.461 5.160 3.673 1.00 15.00 H new ATOM 0 HB3 TRP A 303 5.149 4.153 3.094 1.00 15.00 H new ATOM 0 HD1 TRP A 303 8.820 5.004 2.115 1.00 15.00 H new ATOM 0 HE1 TRP A 303 9.856 2.942 0.950 1.00 15.00 H new ATOM 0 HE3 TRP A 303 4.667 2.033 2.008 1.00 15.00 H new ATOM 0 HZ2 TRP A 303 8.967 0.420 0.132 1.00 15.00 H new ATOM 0 HZ3 TRP A 303 4.849 -0.208 1.019 1.00 15.00 H new ATOM 0 HH2 TRP A 303 6.977 -1.003 0.096 1.00 15.00 H new ATOM 102 N GLU A 304 3.174 5.607 1.670 1.00 15.00 N ATOM 103 CA GLU A 304 1.775 5.943 1.935 1.00 15.00 C ATOM 104 C GLU A 304 0.983 4.674 2.228 1.00 15.00 C ATOM 105 O GLU A 304 1.016 3.729 1.459 1.00 15.00 O ATOM 106 CB GLU A 304 1.201 6.707 0.736 1.00 15.00 C ATOM 107 CG GLU A 304 1.788 8.097 0.582 1.00 15.00 C ATOM 108 CD GLU A 304 1.137 9.135 1.480 1.00 15.00 C ATOM 109 OE1 GLU A 304 1.119 8.949 2.714 1.00 15.00 O ATOM 110 OE2 GLU A 304 0.660 10.161 0.946 1.00 15.00 O1- ATOM 0 H GLU A 304 3.308 4.828 1.026 1.00 15.00 H new ATOM 0 HA GLU A 304 1.704 6.585 2.813 1.00 15.00 H new ATOM 0 HB2 GLU A 304 1.388 6.137 -0.174 1.00 15.00 H new ATOM 0 HB3 GLU A 304 0.119 6.786 0.846 1.00 15.00 H new ATOM 0 HG2 GLU A 304 2.855 8.058 0.800 1.00 15.00 H new ATOM 0 HG3 GLU A 304 1.686 8.412 -0.456 1.00 15.00 H new ATOM 117 N ILE A 305 0.276 4.648 3.346 1.00 15.00 N ATOM 118 CA ILE A 305 -0.341 3.411 3.809 1.00 15.00 C ATOM 119 C ILE A 305 -1.865 3.417 3.637 1.00 15.00 C ATOM 120 O ILE A 305 -2.542 4.354 4.054 1.00 15.00 O ATOM 121 CB ILE A 305 0.023 3.135 5.290 1.00 15.00 C ATOM 122 CG1 ILE A 305 -0.589 1.815 5.762 1.00 15.00 C ATOM 123 CG2 ILE A 305 -0.425 4.284 6.188 1.00 15.00 C ATOM 124 CD1 ILE A 305 -0.180 1.432 7.168 1.00 15.00 C ATOM 0 H ILE A 305 0.115 5.458 3.945 1.00 15.00 H new ATOM 0 HA ILE A 305 0.057 2.611 3.185 1.00 15.00 H new ATOM 0 HB ILE A 305 1.108 3.055 5.358 1.00 15.00 H new ATOM 0 HG12 ILE A 305 -1.675 1.889 5.715 1.00 15.00 H new ATOM 0 HG13 ILE A 305 -0.294 1.021 5.077 1.00 15.00 H new ATOM 0 HG21 ILE A 305 -0.157 4.064 7.221 1.00 15.00 H new ATOM 0 HG22 ILE A 305 0.067 5.205 5.874 1.00 15.00 H new ATOM 0 HG23 ILE A 305 -1.505 4.406 6.111 1.00 15.00 H new ATOM 0 HD11 ILE A 305 -0.650 0.486 7.439 1.00 15.00 H new ATOM 0 HD12 ILE A 305 0.904 1.326 7.215 1.00 15.00 H new ATOM 0 HD13 ILE A 305 -0.499 2.208 7.864 1.00 15.00 H new ATOM 136 N ARG A 306 -2.394 2.370 3.000 1.00 15.00 N ATOM 137 CA ARG A 306 -3.835 2.174 2.909 1.00 15.00 C ATOM 138 C ARG A 306 -4.192 0.693 2.992 1.00 15.00 C ATOM 139 O ARG A 306 -3.434 -0.174 2.554 1.00 15.00 O ATOM 140 CB ARG A 306 -4.413 2.757 1.619 1.00 15.00 C ATOM 141 CG ARG A 306 -4.572 4.267 1.631 1.00 15.00 C ATOM 142 CD ARG A 306 -5.738 4.698 0.764 1.00 15.00 C ATOM 143 NE ARG A 306 -6.875 3.792 0.921 1.00 15.00 N ATOM 144 CZ ARG A 306 -7.999 4.085 1.567 1.00 15.00 C ATOM 145 NH1 ARG A 306 -8.157 5.273 2.142 1.00 15.00 N1+ ATOM 146 NH2 ARG A 306 -8.962 3.172 1.640 1.00 15.00 N ATOM 0 H ARG A 306 -1.842 1.646 2.540 1.00 15.00 H new ATOM 0 HA ARG A 306 -4.274 2.703 3.755 1.00 15.00 H new ATOM 0 HB2 ARG A 306 -3.767 2.478 0.787 1.00 15.00 H new ATOM 0 HB3 ARG A 306 -5.386 2.303 1.433 1.00 15.00 H new ATOM 0 HG2 ARG A 306 -4.728 4.612 2.653 1.00 15.00 H new ATOM 0 HG3 ARG A 306 -3.655 4.736 1.273 1.00 15.00 H new ATOM 0 HD2 ARG A 306 -6.038 5.712 1.030 1.00 15.00 H new ATOM 0 HD3 ARG A 306 -5.429 4.721 -0.281 1.00 15.00 H new ATOM 0 HE ARG A 306 -6.800 2.865 0.503 1.00 15.00 H new ATOM 0 HH11 ARG A 306 -7.412 5.968 2.089 1.00 15.00 H new ATOM 0 HH12 ARG A 306 -9.023 5.490 2.636 1.00 15.00 H new ATOM 0 HH21 ARG A 306 -8.834 2.259 1.203 1.00 15.00 H new ATOM 0 HH22 ARG A 306 -9.830 3.384 2.133 1.00 15.00 H new ATOM 160 N ASN A 307 -5.373 0.416 3.527 1.00 15.00 N ATOM 161 CA ASN A 307 -5.853 -0.951 3.670 1.00 15.00 C ATOM 162 C ASN A 307 -7.170 -1.116 2.897 1.00 15.00 C ATOM 163 O ASN A 307 -8.030 -0.237 2.945 1.00 15.00 O ATOM 164 CB ASN A 307 -6.069 -1.263 5.159 1.00 15.00 C ATOM 165 CG ASN A 307 -6.236 -2.747 5.458 1.00 15.00 C ATOM 166 OD1 ASN A 307 -6.720 -3.520 4.638 1.00 15.00 O ATOM 167 ND2 ASN A 307 -5.837 -3.147 6.654 1.00 15.00 N ATOM 0 H ASN A 307 -6.020 1.125 3.871 1.00 15.00 H new ATOM 0 HA ASN A 307 -5.116 -1.644 3.265 1.00 15.00 H new ATOM 0 HB2 ASN A 307 -5.221 -0.880 5.727 1.00 15.00 H new ATOM 0 HB3 ASN A 307 -6.953 -0.730 5.508 1.00 15.00 H new ATOM 0 HD21 ASN A 307 -5.927 -4.127 6.920 1.00 15.00 H new ATOM 0 HD22 ASN A 307 -5.439 -2.475 7.310 1.00 15.00 H new ATOM 174 N THR A 308 -7.329 -2.234 2.195 1.00 15.00 N ATOM 175 CA THR A 308 -8.563 -2.520 1.478 1.00 15.00 C ATOM 176 C THR A 308 -9.522 -3.271 2.390 1.00 15.00 C ATOM 177 O THR A 308 -9.082 -4.040 3.251 1.00 15.00 O ATOM 178 CB THR A 308 -8.315 -3.366 0.208 1.00 15.00 C ATOM 179 OG1 THR A 308 -7.250 -4.302 0.436 1.00 15.00 O ATOM 180 CG2 THR A 308 -7.988 -2.501 -1.000 1.00 15.00 C ATOM 0 H THR A 308 -6.615 -2.957 2.109 1.00 15.00 H new ATOM 0 HA THR A 308 -8.990 -1.565 1.172 1.00 15.00 H new ATOM 0 HB THR A 308 -9.238 -3.904 -0.008 1.00 15.00 H new ATOM 0 HG1 THR A 308 -7.102 -4.833 -0.374 1.00 15.00 H new ATOM 0 HG21 THR A 308 -7.821 -3.138 -1.869 1.00 15.00 H new ATOM 0 HG22 THR A 308 -8.820 -1.825 -1.199 1.00 15.00 H new ATOM 0 HG23 THR A 308 -7.088 -1.920 -0.798 1.00 15.00 H new ATOM 188 N ALA A 309 -10.820 -3.075 2.174 1.00 15.00 N ATOM 189 CA ALA A 309 -11.857 -3.685 3.010 1.00 15.00 C ATOM 190 C ALA A 309 -11.781 -5.208 2.976 1.00 15.00 C ATOM 191 O ALA A 309 -12.331 -5.890 3.840 1.00 15.00 O ATOM 192 CB ALA A 309 -13.232 -3.219 2.553 1.00 15.00 C ATOM 0 H ALA A 309 -11.184 -2.493 1.420 1.00 15.00 H new ATOM 0 HA ALA A 309 -11.689 -3.367 4.039 1.00 15.00 H new ATOM 0 HB1 ALA A 309 -13.998 -3.677 3.179 1.00 15.00 H new ATOM 0 HB2 ALA A 309 -13.295 -2.134 2.637 1.00 15.00 H new ATOM 0 HB3 ALA A 309 -13.389 -3.512 1.515 1.00 15.00 H new ATOM 198 N THR A 310 -11.095 -5.730 1.973 1.00 15.00 N ATOM 199 CA THR A 310 -10.864 -7.158 1.854 1.00 15.00 C ATOM 200 C THR A 310 -9.878 -7.656 2.918 1.00 15.00 C ATOM 201 O THR A 310 -9.758 -8.859 3.153 1.00 15.00 O ATOM 202 CB THR A 310 -10.338 -7.497 0.449 1.00 15.00 C ATOM 203 OG1 THR A 310 -9.638 -6.363 -0.087 1.00 15.00 O ATOM 204 CG2 THR A 310 -11.481 -7.884 -0.479 1.00 15.00 C ATOM 0 H THR A 310 -10.684 -5.177 1.221 1.00 15.00 H new ATOM 0 HA THR A 310 -11.816 -7.664 2.013 1.00 15.00 H new ATOM 0 HB THR A 310 -9.658 -8.345 0.527 1.00 15.00 H new ATOM 0 HG1 THR A 310 -10.157 -5.976 -0.822 1.00 15.00 H new ATOM 0 HG21 THR A 310 -11.084 -8.119 -1.467 1.00 15.00 H new ATOM 0 HG22 THR A 310 -11.996 -8.757 -0.078 1.00 15.00 H new ATOM 0 HG23 THR A 310 -12.182 -7.053 -0.558 1.00 15.00 H new ATOM 212 N GLY A 311 -9.174 -6.722 3.550 1.00 15.00 N ATOM 213 CA GLY A 311 -8.243 -7.071 4.603 1.00 15.00 C ATOM 214 C GLY A 311 -6.824 -7.184 4.094 1.00 15.00 C ATOM 215 O GLY A 311 -6.110 -8.126 4.435 1.00 15.00 O ATOM 0 H GLY A 311 -9.234 -5.724 3.348 1.00 15.00 H new ATOM 0 HA2 GLY A 311 -8.287 -6.317 5.389 1.00 15.00 H new ATOM 0 HA3 GLY A 311 -8.543 -8.018 5.052 1.00 15.00 H new ATOM 219 N ARG A 312 -6.407 -6.222 3.281 1.00 15.00 N ATOM 220 CA ARG A 312 -5.074 -6.257 2.679 1.00 15.00 C ATOM 221 C ARG A 312 -4.464 -4.859 2.676 1.00 15.00 C ATOM 222 O ARG A 312 -5.102 -3.911 2.230 1.00 15.00 O ATOM 223 CB ARG A 312 -5.144 -6.755 1.239 1.00 15.00 C ATOM 224 CG ARG A 312 -5.909 -8.041 1.016 1.00 15.00 C ATOM 225 CD ARG A 312 -6.108 -8.262 -0.472 1.00 15.00 C ATOM 226 NE ARG A 312 -7.073 -7.318 -1.036 1.00 15.00 N ATOM 227 CZ ARG A 312 -7.254 -7.115 -2.341 1.00 15.00 C ATOM 228 NH1 ARG A 312 -6.621 -7.864 -3.240 1.00 15.00 N1+ ATOM 229 NH2 ARG A 312 -8.095 -6.175 -2.748 1.00 15.00 N ATOM 0 H ARG A 312 -6.967 -5.410 3.022 1.00 15.00 H new ATOM 0 HA ARG A 312 -4.458 -6.935 3.270 1.00 15.00 H new ATOM 0 HB2 ARG A 312 -5.598 -5.975 0.628 1.00 15.00 H new ATOM 0 HB3 ARG A 312 -4.126 -6.893 0.874 1.00 15.00 H new ATOM 0 HG2 ARG A 312 -5.364 -8.880 1.449 1.00 15.00 H new ATOM 0 HG3 ARG A 312 -6.875 -7.994 1.519 1.00 15.00 H new ATOM 0 HD2 ARG A 312 -5.153 -8.156 -0.986 1.00 15.00 H new ATOM 0 HD3 ARG A 312 -6.452 -9.281 -0.645 1.00 15.00 H new ATOM 0 HE ARG A 312 -7.646 -6.779 -0.387 1.00 15.00 H new ATOM 0 HH11 ARG A 312 -5.989 -8.603 -2.933 1.00 15.00 H new ATOM 0 HH12 ARG A 312 -6.768 -7.699 -4.236 1.00 15.00 H new ATOM 0 HH21 ARG A 312 -8.600 -5.611 -2.064 1.00 15.00 H new ATOM 0 HH22 ARG A 312 -8.237 -6.015 -3.745 1.00 15.00 H new ATOM 243 N VAL A 313 -3.216 -4.733 3.109 1.00 15.00 N ATOM 244 CA VAL A 313 -2.611 -3.415 3.267 1.00 15.00 C ATOM 245 C VAL A 313 -1.625 -3.086 2.133 1.00 15.00 C ATOM 246 O VAL A 313 -0.459 -3.450 2.175 1.00 15.00 O ATOM 247 CB VAL A 313 -1.897 -3.280 4.626 1.00 15.00 C ATOM 248 CG1 VAL A 313 -1.658 -1.817 4.960 1.00 15.00 C ATOM 249 CG2 VAL A 313 -2.701 -3.961 5.726 1.00 15.00 C ATOM 0 H VAL A 313 -2.609 -5.515 3.354 1.00 15.00 H new ATOM 0 HA VAL A 313 -3.431 -2.699 3.224 1.00 15.00 H new ATOM 0 HB VAL A 313 -0.929 -3.777 4.556 1.00 15.00 H new ATOM 0 HG11 VAL A 313 -1.153 -1.741 5.923 1.00 15.00 H new ATOM 0 HG12 VAL A 313 -1.036 -1.364 4.188 1.00 15.00 H new ATOM 0 HG13 VAL A 313 -2.613 -1.294 5.009 1.00 15.00 H new ATOM 0 HG21 VAL A 313 -2.180 -3.854 6.677 1.00 15.00 H new ATOM 0 HG22 VAL A 313 -3.685 -3.498 5.798 1.00 15.00 H new ATOM 0 HG23 VAL A 313 -2.815 -5.019 5.492 1.00 15.00 H new ATOM 259 N TYR A 314 -2.131 -2.388 1.127 1.00 15.00 N ATOM 260 CA TYR A 314 -1.358 -1.909 0.005 1.00 15.00 C ATOM 261 C TYR A 314 -0.794 -0.521 0.309 1.00 15.00 C ATOM 262 O TYR A 314 -1.531 0.449 0.488 1.00 15.00 O ATOM 263 CB TYR A 314 -2.249 -1.854 -1.255 1.00 15.00 C ATOM 264 CG TYR A 314 -3.460 -0.941 -1.106 1.00 15.00 C ATOM 265 CD1 TYR A 314 -4.493 -1.268 -0.238 1.00 15.00 C ATOM 266 CD2 TYR A 314 -3.554 0.261 -1.808 1.00 15.00 C ATOM 267 CE1 TYR A 314 -5.576 -0.433 -0.069 1.00 15.00 C ATOM 268 CE2 TYR A 314 -4.643 1.100 -1.641 1.00 15.00 C ATOM 269 CZ TYR A 314 -5.645 0.747 -0.766 1.00 15.00 C ATOM 270 OH TYR A 314 -6.729 1.572 -0.589 1.00 15.00 O ATOM 0 H TYR A 314 -3.118 -2.136 1.073 1.00 15.00 H new ATOM 0 HA TYR A 314 -0.528 -2.592 -0.173 1.00 15.00 H new ATOM 0 HB2 TYR A 314 -1.649 -1.514 -2.099 1.00 15.00 H new ATOM 0 HB3 TYR A 314 -2.591 -2.861 -1.492 1.00 15.00 H new ATOM 0 HD1 TYR A 314 -4.447 -2.194 0.315 1.00 15.00 H new ATOM 0 HD2 TYR A 314 -2.766 0.541 -2.491 1.00 15.00 H new ATOM 0 HE1 TYR A 314 -6.369 -0.707 0.611 1.00 15.00 H new ATOM 0 HE2 TYR A 314 -4.706 2.026 -2.194 1.00 15.00 H new ATOM 0 HH TYR A 314 -6.931 2.032 -1.430 1.00 15.00 H new ATOM 280 N PHE A 315 0.512 -0.445 0.404 1.00 15.00 N ATOM 281 CA PHE A 315 1.186 0.823 0.587 1.00 15.00 C ATOM 282 C PHE A 315 1.526 1.410 -0.767 1.00 15.00 C ATOM 283 O PHE A 315 2.277 0.819 -1.525 1.00 15.00 O ATOM 284 CB PHE A 315 2.481 0.651 1.375 1.00 15.00 C ATOM 285 CG PHE A 315 2.325 0.138 2.776 1.00 15.00 C ATOM 286 CD1 PHE A 315 1.727 -1.082 3.024 1.00 15.00 C ATOM 287 CD2 PHE A 315 2.812 0.870 3.846 1.00 15.00 C ATOM 288 CE1 PHE A 315 1.611 -1.562 4.308 1.00 15.00 C ATOM 289 CE2 PHE A 315 2.706 0.389 5.135 1.00 15.00 C ATOM 290 CZ PHE A 315 2.103 -0.830 5.363 1.00 15.00 C ATOM 0 H PHE A 315 1.135 -1.251 0.357 1.00 15.00 H new ATOM 0 HA PHE A 315 0.518 1.483 1.141 1.00 15.00 H new ATOM 0 HB2 PHE A 315 3.130 -0.032 0.827 1.00 15.00 H new ATOM 0 HB3 PHE A 315 2.992 1.613 1.414 1.00 15.00 H new ATOM 0 HD1 PHE A 315 1.346 -1.666 2.200 1.00 15.00 H new ATOM 0 HD2 PHE A 315 3.280 1.827 3.670 1.00 15.00 H new ATOM 0 HE1 PHE A 315 1.133 -2.514 4.487 1.00 15.00 H new ATOM 0 HE2 PHE A 315 3.094 0.965 5.962 1.00 15.00 H new ATOM 0 HZ PHE A 315 2.017 -1.210 6.370 1.00 15.00 H new ATOM 300 N VAL A 316 1.001 2.567 -1.072 1.00 15.00 N ATOM 301 CA VAL A 316 1.330 3.203 -2.319 1.00 15.00 C ATOM 302 C VAL A 316 2.565 4.091 -2.116 1.00 15.00 C ATOM 303 O VAL A 316 2.556 5.006 -1.292 1.00 15.00 O ATOM 304 CB VAL A 316 0.147 4.025 -2.884 1.00 15.00 C ATOM 305 CG1 VAL A 316 -0.885 3.100 -3.508 1.00 15.00 C ATOM 306 CG2 VAL A 316 -0.512 4.872 -1.807 1.00 15.00 C ATOM 0 H VAL A 316 0.350 3.084 -0.481 1.00 15.00 H new ATOM 0 HA VAL A 316 1.549 2.429 -3.055 1.00 15.00 H new ATOM 0 HB VAL A 316 0.547 4.694 -3.646 1.00 15.00 H new ATOM 0 HG11 VAL A 316 -1.712 3.691 -3.902 1.00 15.00 H new ATOM 0 HG12 VAL A 316 -0.424 2.535 -4.318 1.00 15.00 H new ATOM 0 HG13 VAL A 316 -1.260 2.410 -2.752 1.00 15.00 H new ATOM 0 HG21 VAL A 316 -1.338 5.435 -2.242 1.00 15.00 H new ATOM 0 HG22 VAL A 316 -0.890 4.225 -1.016 1.00 15.00 H new ATOM 0 HG23 VAL A 316 0.219 5.565 -1.390 1.00 15.00 H new ATOM 316 N ASP A 317 3.643 3.805 -2.838 1.00 15.00 N ATOM 317 CA ASP A 317 4.880 4.526 -2.657 1.00 15.00 C ATOM 318 C ASP A 317 4.862 5.712 -3.584 1.00 15.00 C ATOM 319 O ASP A 317 4.750 5.531 -4.798 1.00 15.00 O ATOM 320 CB ASP A 317 6.103 3.676 -3.035 1.00 15.00 C ATOM 321 CG ASP A 317 5.918 2.192 -2.829 1.00 15.00 C ATOM 322 OD1 ASP A 317 5.704 1.774 -1.685 1.00 15.00 O ATOM 323 OD2 ASP A 317 6.025 1.444 -3.829 1.00 15.00 O1- ATOM 0 H ASP A 317 3.677 3.077 -3.552 1.00 15.00 H new ATOM 0 HA ASP A 317 4.958 4.808 -1.607 1.00 15.00 H new ATOM 0 HB2 ASP A 317 6.347 3.858 -4.082 1.00 15.00 H new ATOM 0 HB3 ASP A 317 6.958 4.009 -2.446 1.00 15.00 H new ATOM 328 N HIS A 318 4.973 6.914 -3.029 1.00 15.00 N ATOM 329 CA HIS A 318 5.053 8.118 -3.847 1.00 15.00 C ATOM 330 C HIS A 318 6.393 8.158 -4.577 1.00 15.00 C ATOM 331 O HIS A 318 6.585 8.935 -5.508 1.00 15.00 O ATOM 332 CB HIS A 318 4.876 9.391 -3.006 1.00 15.00 C ATOM 333 CG HIS A 318 3.473 9.643 -2.516 1.00 15.00 C ATOM 334 ND1 HIS A 318 2.355 9.008 -3.017 1.00 15.00 N ATOM 335 CD2 HIS A 318 3.017 10.489 -1.561 1.00 15.00 C ATOM 336 CE1 HIS A 318 1.282 9.454 -2.396 1.00 15.00 C ATOM 337 NE2 HIS A 318 1.648 10.353 -1.502 1.00 15.00 N ATOM 0 H HIS A 318 5.009 7.080 -2.023 1.00 15.00 H new ATOM 0 HA HIS A 318 4.239 8.085 -4.572 1.00 15.00 H new ATOM 0 HB2 HIS A 318 5.541 9.334 -2.144 1.00 15.00 H new ATOM 0 HB3 HIS A 318 5.196 10.247 -3.599 1.00 15.00 H new ATOM 0 HD1 HIS A 318 2.359 8.303 -3.754 1.00 15.00 H new ATOM 0 HD2 HIS A 318 3.619 11.151 -0.955 1.00 15.00 H new ATOM 0 HE1 HIS A 318 0.268 9.136 -2.587 1.00 15.00 H new ATOM 0 HE2 HIS A 318 1.024 10.860 -0.875 1.00 15.00 H new ATOM 346 N ASN A 319 7.327 7.320 -4.128 1.00 15.00 N ATOM 347 CA ASN A 319 8.644 7.220 -4.753 1.00 15.00 C ATOM 348 C ASN A 319 8.555 6.498 -6.092 1.00 15.00 C ATOM 349 O ASN A 319 8.814 7.079 -7.141 1.00 15.00 O ATOM 350 CB ASN A 319 9.628 6.477 -3.842 1.00 15.00 C ATOM 351 CG ASN A 319 10.192 7.339 -2.724 1.00 15.00 C ATOM 352 OD1 ASN A 319 9.429 8.322 -2.270 1.00 15.00 O flip ATOM 353 ND2 ASN A 319 11.315 7.118 -2.273 1.00 15.00 N flip ATOM 0 H ASN A 319 7.194 6.698 -3.330 1.00 15.00 H new ATOM 0 HA ASN A 319 9.006 8.235 -4.916 1.00 15.00 H new ATOM 0 HB2 ASN A 319 9.125 5.614 -3.406 1.00 15.00 H new ATOM 0 HB3 ASN A 319 10.451 6.095 -4.446 1.00 15.00 H new ATOM 0 HD21 ASN A 319 11.874 6.351 -2.648 1.00 15.00 H new ATOM 0 HD22 ASN A 319 11.688 7.701 -1.524 1.00 15.00 H new ATOM 360 N ASN A 320 8.166 5.228 -6.044 1.00 15.00 N ATOM 361 CA ASN A 320 8.113 4.395 -7.241 1.00 15.00 C ATOM 362 C ASN A 320 6.768 4.552 -7.940 1.00 15.00 C ATOM 363 O ASN A 320 6.599 4.131 -9.086 1.00 15.00 O ATOM 364 CB ASN A 320 8.356 2.924 -6.879 1.00 15.00 C ATOM 365 CG ASN A 320 8.924 2.116 -8.034 1.00 15.00 C ATOM 366 OD1 ASN A 320 10.137 2.079 -8.238 1.00 15.00 O ATOM 367 ND2 ASN A 320 8.068 1.440 -8.779 1.00 15.00 N ATOM 0 H ASN A 320 7.882 4.752 -5.188 1.00 15.00 H new ATOM 0 HA ASN A 320 8.898 4.720 -7.923 1.00 15.00 H new ATOM 0 HB2 ASN A 320 9.042 2.872 -6.034 1.00 15.00 H new ATOM 0 HB3 ASN A 320 7.417 2.475 -6.555 1.00 15.00 H new ATOM 0 HD21 ASN A 320 8.407 0.865 -9.551 1.00 15.00 H new ATOM 0 HD22 ASN A 320 7.068 1.493 -8.583 1.00 15.00 H new ATOM 374 N ARG A 321 5.809 5.134 -7.219 1.00 15.00 N ATOM 375 CA ARG A 321 4.441 5.307 -7.709 1.00 15.00 C ATOM 376 C ARG A 321 3.798 3.945 -7.910 1.00 15.00 C ATOM 377 O ARG A 321 3.143 3.688 -8.919 1.00 15.00 O ATOM 378 CB ARG A 321 4.413 6.123 -9.004 1.00 15.00 C ATOM 379 CG ARG A 321 4.924 7.543 -8.836 1.00 15.00 C ATOM 380 CD ARG A 321 4.824 8.320 -10.135 1.00 15.00 C ATOM 381 NE ARG A 321 5.545 7.653 -11.217 1.00 15.00 N ATOM 382 CZ ARG A 321 5.117 7.603 -12.477 1.00 15.00 C ATOM 383 NH1 ARG A 321 3.994 8.221 -12.824 1.00 15.00 N1+ ATOM 384 NH2 ARG A 321 5.811 6.937 -13.389 1.00 15.00 N ATOM 0 H ARG A 321 5.959 5.499 -6.278 1.00 15.00 H new ATOM 0 HA ARG A 321 3.871 5.864 -6.965 1.00 15.00 H new ATOM 0 HB2 ARG A 321 5.015 5.615 -9.757 1.00 15.00 H new ATOM 0 HB3 ARG A 321 3.391 6.155 -9.382 1.00 15.00 H new ATOM 0 HG2 ARG A 321 4.349 8.050 -8.061 1.00 15.00 H new ATOM 0 HG3 ARG A 321 5.961 7.522 -8.501 1.00 15.00 H new ATOM 0 HD2 ARG A 321 3.776 8.434 -10.412 1.00 15.00 H new ATOM 0 HD3 ARG A 321 5.227 9.323 -9.992 1.00 15.00 H new ATOM 0 HE ARG A 321 6.430 7.198 -10.993 1.00 15.00 H new ATOM 0 HH11 ARG A 321 3.458 8.735 -12.125 1.00 15.00 H new ATOM 0 HH12 ARG A 321 3.668 8.182 -13.790 1.00 15.00 H new ATOM 0 HH21 ARG A 321 6.674 6.462 -13.126 1.00 15.00 H new ATOM 0 HH22 ARG A 321 5.482 6.900 -14.354 1.00 15.00 H new ATOM 398 N THR A 322 3.995 3.078 -6.931 1.00 15.00 N ATOM 399 CA THR A 322 3.511 1.700 -7.015 1.00 15.00 C ATOM 400 C THR A 322 2.741 1.311 -5.752 1.00 15.00 C ATOM 401 O THR A 322 3.018 1.828 -4.685 1.00 15.00 O ATOM 402 CB THR A 322 4.693 0.737 -7.249 1.00 15.00 C ATOM 403 OG1 THR A 322 5.438 1.186 -8.390 1.00 15.00 O ATOM 404 CG2 THR A 322 4.214 -0.689 -7.490 1.00 15.00 C ATOM 0 H THR A 322 4.487 3.299 -6.065 1.00 15.00 H new ATOM 0 HA THR A 322 2.826 1.627 -7.859 1.00 15.00 H new ATOM 0 HB THR A 322 5.318 0.736 -6.356 1.00 15.00 H new ATOM 0 HG1 THR A 322 5.578 0.436 -9.005 1.00 15.00 H new ATOM 0 HG21 THR A 322 5.074 -1.339 -7.651 1.00 15.00 H new ATOM 0 HG22 THR A 322 3.654 -1.036 -6.622 1.00 15.00 H new ATOM 0 HG23 THR A 322 3.571 -0.713 -8.370 1.00 15.00 H new ATOM 412 N THR A 323 1.767 0.420 -5.875 1.00 15.00 N ATOM 413 CA THR A 323 1.018 -0.037 -4.711 1.00 15.00 C ATOM 414 C THR A 323 1.597 -1.357 -4.188 1.00 15.00 C ATOM 415 O THR A 323 2.038 -2.204 -4.971 1.00 15.00 O ATOM 416 CB THR A 323 -0.482 -0.189 -5.034 1.00 15.00 C ATOM 417 OG1 THR A 323 -1.209 -0.549 -3.858 1.00 15.00 O ATOM 418 CG2 THR A 323 -0.711 -1.230 -6.113 1.00 15.00 C ATOM 0 H THR A 323 1.478 0.002 -6.760 1.00 15.00 H new ATOM 0 HA THR A 323 1.113 0.718 -3.931 1.00 15.00 H new ATOM 0 HB THR A 323 -0.840 0.772 -5.402 1.00 15.00 H new ATOM 0 HG1 THR A 323 -2.160 -0.641 -4.076 1.00 15.00 H new ATOM 0 HG21 THR A 323 -1.778 -1.313 -6.318 1.00 15.00 H new ATOM 0 HG22 THR A 323 -0.189 -0.932 -7.023 1.00 15.00 H new ATOM 0 HG23 THR A 323 -0.330 -2.194 -5.775 1.00 15.00 H new ATOM 426 N GLN A 324 1.604 -1.521 -2.870 1.00 15.00 N ATOM 427 CA GLN A 324 2.313 -2.622 -2.233 1.00 15.00 C ATOM 428 C GLN A 324 1.429 -3.442 -1.300 1.00 15.00 C ATOM 429 O GLN A 324 1.250 -3.079 -0.148 1.00 15.00 O ATOM 430 CB GLN A 324 3.495 -2.098 -1.403 1.00 15.00 C ATOM 431 CG GLN A 324 4.565 -1.364 -2.191 1.00 15.00 C ATOM 432 CD GLN A 324 5.312 -2.276 -3.145 1.00 15.00 C ATOM 433 OE1 GLN A 324 6.328 -2.872 -2.785 1.00 15.00 O ATOM 434 NE2 GLN A 324 4.807 -2.409 -4.361 1.00 15.00 N ATOM 0 H GLN A 324 1.123 -0.900 -2.219 1.00 15.00 H new ATOM 0 HA GLN A 324 2.652 -3.260 -3.049 1.00 15.00 H new ATOM 0 HB2 GLN A 324 3.109 -1.428 -0.634 1.00 15.00 H new ATOM 0 HB3 GLN A 324 3.959 -2.940 -0.889 1.00 15.00 H new ATOM 0 HG2 GLN A 324 4.104 -0.553 -2.755 1.00 15.00 H new ATOM 0 HG3 GLN A 324 5.273 -0.909 -1.499 1.00 15.00 H new ATOM 0 HE21 GLN A 324 3.963 -1.898 -4.622 1.00 15.00 H new ATOM 0 HE22 GLN A 324 5.261 -3.022 -5.038 1.00 15.00 H new ATOM 443 N PHE A 325 0.873 -4.539 -1.799 1.00 15.00 N ATOM 444 CA PHE A 325 0.377 -5.602 -0.916 1.00 15.00 C ATOM 445 C PHE A 325 1.566 -6.321 -0.340 1.00 15.00 C ATOM 446 O PHE A 325 1.469 -7.203 0.507 1.00 15.00 O ATOM 447 CB PHE A 325 -0.543 -6.574 -1.634 1.00 15.00 C ATOM 448 CG PHE A 325 -1.938 -6.070 -1.676 1.00 15.00 C ATOM 449 CD1 PHE A 325 -2.461 -5.396 -0.585 1.00 15.00 C ATOM 450 CD2 PHE A 325 -2.724 -6.253 -2.795 1.00 15.00 C ATOM 451 CE1 PHE A 325 -3.752 -4.912 -0.628 1.00 15.00 C ATOM 452 CE2 PHE A 325 -4.015 -5.775 -2.836 1.00 15.00 C ATOM 453 CZ PHE A 325 -4.529 -5.101 -1.751 1.00 15.00 C ATOM 0 H PHE A 325 0.752 -4.720 -2.795 1.00 15.00 H new ATOM 0 HA PHE A 325 -0.221 -5.151 -0.124 1.00 15.00 H new ATOM 0 HB2 PHE A 325 -0.182 -6.736 -2.650 1.00 15.00 H new ATOM 0 HB3 PHE A 325 -0.519 -7.540 -1.130 1.00 15.00 H new ATOM 0 HD1 PHE A 325 -1.858 -5.249 0.299 1.00 15.00 H new ATOM 0 HD2 PHE A 325 -2.322 -6.777 -3.649 1.00 15.00 H new ATOM 0 HE1 PHE A 325 -4.156 -4.382 0.222 1.00 15.00 H new ATOM 0 HE2 PHE A 325 -4.622 -5.928 -3.716 1.00 15.00 H new ATOM 0 HZ PHE A 325 -5.539 -4.721 -1.780 1.00 15.00 H new ATOM 463 N THR A 326 2.682 -5.958 -0.903 1.00 15.00 N ATOM 464 CA THR A 326 3.967 -6.425 -0.442 1.00 15.00 C ATOM 465 C THR A 326 4.427 -5.419 0.602 1.00 15.00 C ATOM 466 O THR A 326 5.076 -4.421 0.286 1.00 15.00 O ATOM 467 CB THR A 326 4.973 -6.512 -1.599 1.00 15.00 C ATOM 468 OG1 THR A 326 4.336 -7.140 -2.718 1.00 15.00 O ATOM 469 CG2 THR A 326 6.199 -7.317 -1.197 1.00 15.00 C ATOM 0 H THR A 326 2.731 -5.325 -1.701 1.00 15.00 H new ATOM 0 HA THR A 326 3.895 -7.429 -0.024 1.00 15.00 H new ATOM 0 HB THR A 326 5.298 -5.505 -1.861 1.00 15.00 H new ATOM 0 HG1 THR A 326 4.969 -7.199 -3.464 1.00 15.00 H new ATOM 0 HG21 THR A 326 6.895 -7.363 -2.035 1.00 15.00 H new ATOM 0 HG22 THR A 326 6.685 -6.839 -0.347 1.00 15.00 H new ATOM 0 HG23 THR A 326 5.897 -8.327 -0.921 1.00 15.00 H new ATOM 477 N ASP A 327 4.056 -5.678 1.840 1.00 15.00 N ATOM 478 CA ASP A 327 3.955 -4.637 2.832 1.00 15.00 C ATOM 479 C ASP A 327 4.864 -4.809 3.996 1.00 15.00 C ATOM 480 O ASP A 327 5.236 -5.913 4.389 1.00 15.00 O ATOM 481 CB ASP A 327 2.544 -4.480 3.358 1.00 15.00 C ATOM 482 CG ASP A 327 1.792 -5.790 3.502 1.00 15.00 C ATOM 483 OD1 ASP A 327 2.321 -6.702 4.173 1.00 15.00 O1- ATOM 484 OD2 ASP A 327 0.675 -5.914 2.965 1.00 15.00 O ATOM 0 H ASP A 327 3.819 -6.610 2.181 1.00 15.00 H new ATOM 0 HA ASP A 327 4.261 -3.741 2.292 1.00 15.00 H new ATOM 0 HB2 ASP A 327 2.582 -3.985 4.329 1.00 15.00 H new ATOM 0 HB3 ASP A 327 1.988 -3.825 2.688 1.00 15.00 H new ATOM 489 N PRO A 328 5.223 -3.665 4.556 1.00 15.00 N ATOM 490 CA PRO A 328 5.880 -3.586 5.840 1.00 15.00 C ATOM 491 C PRO A 328 4.933 -4.148 6.910 1.00 15.00 C ATOM 492 O PRO A 328 5.329 -4.405 8.044 1.00 15.00 O ATOM 493 CB PRO A 328 6.152 -2.082 6.018 1.00 15.00 C ATOM 494 CG PRO A 328 5.936 -1.486 4.659 1.00 15.00 C ATOM 495 CD PRO A 328 4.917 -2.336 4.011 1.00 15.00 C ATOM 0 HA PRO A 328 6.803 -4.160 5.919 1.00 15.00 H new ATOM 0 HB2 PRO A 328 5.478 -1.643 6.753 1.00 15.00 H new ATOM 0 HB3 PRO A 328 7.168 -1.903 6.371 1.00 15.00 H new ATOM 0 HG2 PRO A 328 5.595 -0.453 4.733 1.00 15.00 H new ATOM 0 HG3 PRO A 328 6.862 -1.476 4.084 1.00 15.00 H new ATOM 0 HD2 PRO A 328 3.905 -2.018 4.260 1.00 15.00 H new ATOM 0 HD3 PRO A 328 5.000 -2.313 2.924 1.00 15.00 H new ATOM 503 N ARG A 329 3.653 -4.291 6.523 1.00 15.00 N ATOM 504 CA ARG A 329 2.646 -4.962 7.343 1.00 15.00 C ATOM 505 C ARG A 329 3.002 -6.427 7.571 1.00 15.00 C ATOM 506 O ARG A 329 2.607 -7.021 8.574 1.00 15.00 O ATOM 507 CB ARG A 329 1.238 -4.856 6.717 1.00 15.00 C ATOM 508 CG ARG A 329 0.517 -3.579 7.097 1.00 15.00 C ATOM 509 CD ARG A 329 0.342 -3.478 8.602 1.00 15.00 C ATOM 510 NE ARG A 329 -0.449 -2.313 8.992 1.00 15.00 N ATOM 511 CZ ARG A 329 -0.196 -1.570 10.067 1.00 15.00 C ATOM 512 NH1 ARG A 329 0.878 -1.803 10.811 1.00 15.00 N1+ ATOM 513 NH2 ARG A 329 -1.005 -0.573 10.385 1.00 15.00 N ATOM 0 H ARG A 329 3.295 -3.943 5.634 1.00 15.00 H new ATOM 0 HA ARG A 329 2.633 -4.451 8.306 1.00 15.00 H new ATOM 0 HB2 ARG A 329 1.324 -4.909 5.632 1.00 15.00 H new ATOM 0 HB3 ARG A 329 0.641 -5.712 7.032 1.00 15.00 H new ATOM 0 HG2 ARG A 329 1.079 -2.718 6.734 1.00 15.00 H new ATOM 0 HG3 ARG A 329 -0.458 -3.550 6.611 1.00 15.00 H new ATOM 0 HD2 ARG A 329 -0.142 -4.383 8.971 1.00 15.00 H new ATOM 0 HD3 ARG A 329 1.322 -3.424 9.077 1.00 15.00 H new ATOM 0 HE ARG A 329 -1.242 -2.054 8.406 1.00 15.00 H new ATOM 0 HH11 ARG A 329 1.518 -2.557 10.561 1.00 15.00 H new ATOM 0 HH12 ARG A 329 1.063 -1.228 11.633 1.00 15.00 H new ATOM 0 HH21 ARG A 329 -1.821 -0.374 9.807 1.00 15.00 H new ATOM 0 HH22 ARG A 329 -0.812 -0.003 11.209 1.00 15.00 H new ATOM 645 N PRO B 207 -3.838 -8.981 -6.993 1.00 15.00 N ATOM 646 CA PRO B 207 -3.595 -7.720 -7.695 1.00 15.00 C ATOM 647 C PRO B 207 -4.132 -6.510 -6.925 1.00 15.00 C ATOM 648 O PRO B 207 -5.330 -6.431 -6.633 1.00 15.00 O ATOM 649 CB PRO B 207 -4.389 -7.896 -8.994 1.00 15.00 C ATOM 650 CG PRO B 207 -4.481 -9.372 -9.215 1.00 15.00 C ATOM 651 CD PRO B 207 -4.357 -10.029 -7.866 1.00 15.00 C ATOM 0 HA PRO B 207 -2.531 -7.528 -7.834 1.00 15.00 H new ATOM 0 HB2 PRO B 207 -5.380 -7.450 -8.911 1.00 15.00 H new ATOM 0 HB3 PRO B 207 -3.888 -7.406 -9.829 1.00 15.00 H new ATOM 0 HG2 PRO B 207 -5.429 -9.633 -9.685 1.00 15.00 H new ATOM 0 HG3 PRO B 207 -3.690 -9.712 -9.883 1.00 15.00 H new ATOM 0 HD2 PRO B 207 -5.321 -10.397 -7.514 1.00 15.00 H new ATOM 0 HD3 PRO B 207 -3.683 -10.885 -7.902 1.00 15.00 H new ATOM 659 N PRO B 208 -3.245 -5.562 -6.563 1.00 15.00 N ATOM 660 CA PRO B 208 -3.606 -4.408 -5.748 1.00 15.00 C ATOM 661 C PRO B 208 -4.222 -3.258 -6.541 1.00 15.00 C ATOM 662 O PRO B 208 -4.055 -3.158 -7.758 1.00 15.00 O ATOM 663 CB PRO B 208 -2.271 -3.965 -5.127 1.00 15.00 C ATOM 664 CG PRO B 208 -1.206 -4.831 -5.726 1.00 15.00 C ATOM 665 CD PRO B 208 -1.818 -5.540 -6.899 1.00 15.00 C ATOM 0 HA PRO B 208 -4.373 -4.677 -5.022 1.00 15.00 H new ATOM 0 HB2 PRO B 208 -2.077 -2.913 -5.337 1.00 15.00 H new ATOM 0 HB3 PRO B 208 -2.294 -4.075 -4.043 1.00 15.00 H new ATOM 0 HG2 PRO B 208 -0.354 -4.230 -6.042 1.00 15.00 H new ATOM 0 HG3 PRO B 208 -0.836 -5.548 -4.993 1.00 15.00 H new ATOM 0 HD2 PRO B 208 -1.631 -5.010 -7.833 1.00 15.00 H new ATOM 0 HD3 PRO B 208 -1.416 -6.546 -7.017 1.00 15.00 H new ATOM 673 N PRO B 209 -4.945 -2.378 -5.824 1.00 15.00 N ATOM 674 CA PRO B 209 -5.537 -1.157 -6.383 1.00 15.00 C ATOM 675 C PRO B 209 -4.544 -0.336 -7.214 1.00 15.00 C ATOM 676 O PRO B 209 -3.425 -0.079 -6.768 1.00 15.00 O ATOM 677 CB PRO B 209 -5.935 -0.340 -5.144 1.00 15.00 C ATOM 678 CG PRO B 209 -5.849 -1.246 -3.961 1.00 15.00 C ATOM 679 CD PRO B 209 -5.284 -2.562 -4.408 1.00 15.00 C ATOM 0 HA PRO B 209 -6.361 -1.402 -7.054 1.00 15.00 H new ATOM 0 HB2 PRO B 209 -5.272 0.516 -5.020 1.00 15.00 H new ATOM 0 HB3 PRO B 209 -6.946 0.053 -5.253 1.00 15.00 H new ATOM 0 HG2 PRO B 209 -5.216 -0.804 -3.191 1.00 15.00 H new ATOM 0 HG3 PRO B 209 -6.836 -1.388 -3.520 1.00 15.00 H new ATOM 0 HD2 PRO B 209 -4.403 -2.830 -3.825 1.00 15.00 H new ATOM 0 HD3 PRO B 209 -6.009 -3.366 -4.278 1.00 15.00 H new ATOM 687 N PRO B 210 -4.953 0.095 -8.426 1.00 15.00 N ATOM 688 CA PRO B 210 -4.132 0.953 -9.303 1.00 15.00 C ATOM 689 C PRO B 210 -3.617 2.188 -8.568 1.00 15.00 C ATOM 690 O PRO B 210 -4.278 2.689 -7.652 1.00 15.00 O ATOM 691 CB PRO B 210 -5.108 1.358 -10.410 1.00 15.00 C ATOM 692 CG PRO B 210 -6.101 0.252 -10.456 1.00 15.00 C ATOM 693 CD PRO B 210 -6.256 -0.223 -9.038 1.00 15.00 C ATOM 0 HA PRO B 210 -3.242 0.441 -9.669 1.00 15.00 H new ATOM 0 HB2 PRO B 210 -5.587 2.312 -10.187 1.00 15.00 H new ATOM 0 HB3 PRO B 210 -4.598 1.473 -11.366 1.00 15.00 H new ATOM 0 HG2 PRO B 210 -7.053 0.599 -10.858 1.00 15.00 H new ATOM 0 HG3 PRO B 210 -5.757 -0.555 -11.103 1.00 15.00 H new ATOM 0 HD2 PRO B 210 -7.074 0.288 -8.530 1.00 15.00 H new ATOM 0 HD3 PRO B 210 -6.471 -1.291 -8.993 1.00 15.00 H new ATOM 701 N TYR B 211 -2.463 2.704 -8.982 1.00 15.00 N ATOM 702 CA TYR B 211 -1.809 3.753 -8.220 1.00 15.00 C ATOM 703 C TYR B 211 -2.511 5.096 -8.352 1.00 15.00 C ATOM 704 O TYR B 211 -2.286 5.861 -9.291 1.00 15.00 O ATOM 705 CB TYR B 211 -0.331 3.912 -8.577 1.00 15.00 C ATOM 706 CG TYR B 211 0.376 4.919 -7.683 1.00 15.00 C ATOM 707 CD1 TYR B 211 0.702 4.598 -6.369 1.00 15.00 C ATOM 708 CD2 TYR B 211 0.710 6.190 -8.145 1.00 15.00 C ATOM 709 CE1 TYR B 211 1.338 5.510 -5.548 1.00 15.00 C ATOM 710 CE2 TYR B 211 1.345 7.102 -7.319 1.00 15.00 C ATOM 711 CZ TYR B 211 1.653 6.757 -6.033 1.00 15.00 C ATOM 712 OH TYR B 211 2.289 7.670 -5.233 1.00 15.00 O ATOM 0 H TYR B 211 -1.971 2.416 -9.828 1.00 15.00 H new ATOM 0 HA TYR B 211 -1.876 3.428 -7.182 1.00 15.00 H new ATOM 0 HB2 TYR B 211 0.166 2.945 -8.495 1.00 15.00 H new ATOM 0 HB3 TYR B 211 -0.243 4.228 -9.616 1.00 15.00 H new ATOM 0 HD1 TYR B 211 0.454 3.620 -5.984 1.00 15.00 H new ATOM 0 HD2 TYR B 211 0.471 6.468 -9.161 1.00 15.00 H new ATOM 0 HE1 TYR B 211 1.586 5.244 -4.531 1.00 15.00 H new ATOM 0 HE2 TYR B 211 1.596 8.084 -7.690 1.00 15.00 H new ATOM 0 HH TYR B 211 2.436 8.499 -5.735 1.00 15.00 H new ATOM 722 N SER B 212 -3.412 5.320 -7.429 1.00 15.00 N ATOM 723 CA SER B 212 -3.889 6.639 -7.100 1.00 15.00 C ATOM 724 C SER B 212 -3.241 6.973 -5.768 1.00 15.00 C ATOM 725 O SER B 212 -2.960 6.051 -4.999 1.00 15.00 O ATOM 726 CB SER B 212 -5.419 6.657 -6.994 1.00 15.00 C ATOM 727 OG SER B 212 -5.909 7.982 -6.863 1.00 15.00 O ATOM 0 H SER B 212 -3.842 4.578 -6.876 1.00 15.00 H new ATOM 0 HA SER B 212 -3.633 7.370 -7.867 1.00 15.00 H new ATOM 0 HB2 SER B 212 -5.853 6.192 -7.879 1.00 15.00 H new ATOM 0 HB3 SER B 212 -5.734 6.064 -6.136 1.00 15.00 H new ATOM 0 HG SER B 212 -6.887 7.964 -6.799 1.00 15.00 H new ATOM 733 N ARG B 213 -2.982 8.243 -5.481 1.00 15.00 N ATOM 734 CA ARG B 213 -2.236 8.575 -4.272 1.00 15.00 C ATOM 735 C ARG B 213 -2.981 8.052 -3.058 1.00 15.00 C ATOM 736 O ARG B 213 -2.416 7.355 -2.219 1.00 15.00 O ATOM 737 CB ARG B 213 -2.057 10.084 -4.095 1.00 15.00 C ATOM 738 CG ARG B 213 -1.473 10.811 -5.276 1.00 15.00 C ATOM 739 CD ARG B 213 -1.222 12.279 -4.964 1.00 15.00 C ATOM 740 NE ARG B 213 -2.465 13.042 -4.866 1.00 15.00 N ATOM 741 CZ ARG B 213 -2.615 14.139 -4.122 1.00 15.00 C ATOM 742 NH1 ARG B 213 -1.629 14.560 -3.337 1.00 15.00 N1+ ATOM 743 NH2 ARG B 213 -3.764 14.798 -4.146 1.00 15.00 N ATOM 0 H ARG B 213 -3.267 9.040 -6.050 1.00 15.00 H new ATOM 0 HA ARG B 213 -1.253 8.115 -4.369 1.00 15.00 H new ATOM 0 HB2 ARG B 213 -3.028 10.523 -3.865 1.00 15.00 H new ATOM 0 HB3 ARG B 213 -1.416 10.257 -3.231 1.00 15.00 H new ATOM 0 HG2 ARG B 213 -0.537 10.336 -5.569 1.00 15.00 H new ATOM 0 HG3 ARG B 213 -2.151 10.730 -6.125 1.00 15.00 H new ATOM 0 HD2 ARG B 213 -0.672 12.361 -4.026 1.00 15.00 H new ATOM 0 HD3 ARG B 213 -0.592 12.712 -5.741 1.00 15.00 H new ATOM 0 HE ARG B 213 -3.269 12.715 -5.401 1.00 15.00 H new ATOM 0 HH11 ARG B 213 -0.750 14.043 -3.301 1.00 15.00 H new ATOM 0 HH12 ARG B 213 -1.751 15.400 -2.771 1.00 15.00 H new ATOM 0 HH21 ARG B 213 -4.530 14.466 -4.732 1.00 15.00 H new ATOM 0 HH22 ARG B 213 -3.883 15.637 -3.578 1.00 15.00 H new ATOM 757 N TYR B 214 -4.241 8.438 -2.950 1.00 15.00 N ATOM 758 CA TYR B 214 -5.090 7.987 -1.864 1.00 15.00 C ATOM 759 C TYR B 214 -6.301 7.249 -2.425 1.00 15.00 C ATOM 760 O TYR B 214 -7.383 7.816 -2.588 1.00 15.00 O ATOM 761 CB TYR B 214 -5.469 9.188 -0.984 1.00 15.00 C ATOM 762 CG TYR B 214 -4.255 10.047 -0.659 1.00 15.00 C ATOM 763 CD1 TYR B 214 -3.700 10.889 -1.623 1.00 15.00 C ATOM 764 CD2 TYR B 214 -3.629 9.977 0.578 1.00 15.00 C ATOM 765 CE1 TYR B 214 -2.564 11.625 -1.368 1.00 15.00 C ATOM 766 CE2 TYR B 214 -2.494 10.725 0.845 1.00 15.00 C ATOM 767 CZ TYR B 214 -1.965 11.542 -0.131 1.00 15.00 C ATOM 768 OH TYR B 214 -0.822 12.262 0.129 1.00 15.00 O ATOM 0 H TYR B 214 -4.700 9.068 -3.608 1.00 15.00 H new ATOM 0 HA TYR B 214 -4.559 7.277 -1.230 1.00 15.00 H new ATOM 0 HB2 TYR B 214 -6.218 9.793 -1.495 1.00 15.00 H new ATOM 0 HB3 TYR B 214 -5.923 8.833 -0.059 1.00 15.00 H new ATOM 0 HD1 TYR B 214 -4.172 10.965 -2.591 1.00 15.00 H new ATOM 0 HD2 TYR B 214 -4.033 9.330 1.343 1.00 15.00 H new ATOM 0 HE1 TYR B 214 -2.146 12.263 -2.133 1.00 15.00 H new ATOM 0 HE2 TYR B 214 -2.025 10.668 1.816 1.00 15.00 H new ATOM 0 HH TYR B 214 -0.143 11.670 0.514 1.00 15.00 H new ATOM 778 N PRO B 215 -6.086 5.981 -2.790 1.00 15.00 N ATOM 779 CA PRO B 215 -7.100 5.139 -3.428 1.00 15.00 C ATOM 780 C PRO B 215 -8.203 4.699 -2.469 1.00 15.00 C ATOM 781 O PRO B 215 -7.992 3.833 -1.623 1.00 15.00 O ATOM 782 CB PRO B 215 -6.298 3.930 -3.916 1.00 15.00 C ATOM 783 CG PRO B 215 -5.107 3.870 -3.014 1.00 15.00 C ATOM 784 CD PRO B 215 -4.804 5.276 -2.619 1.00 15.00 C ATOM 0 HA PRO B 215 -7.625 5.674 -4.220 1.00 15.00 H new ATOM 0 HB2 PRO B 215 -6.887 3.015 -3.855 1.00 15.00 H new ATOM 0 HB3 PRO B 215 -5.999 4.048 -4.958 1.00 15.00 H new ATOM 0 HG2 PRO B 215 -5.315 3.257 -2.137 1.00 15.00 H new ATOM 0 HG3 PRO B 215 -4.256 3.418 -3.524 1.00 15.00 H new ATOM 0 HD2 PRO B 215 -4.452 5.334 -1.589 1.00 15.00 H new ATOM 0 HD3 PRO B 215 -4.025 5.708 -3.247 1.00 15.00 H new