USER MOD reduce.3.24.130724 H: found=0, std=0, add=337, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 337 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 30 TYR OH : rot 180:sc= -0.634 USER MOD Set 1.2: A 42 ASN : amide:sc= -11.8! C(o=-12!,f=-24!) USER MOD Single : A 10 SER OG : rot -35:sc= 0.137 USER MOD Single : A 20 LYS NZ :NH3+ -162:sc= 0 (180deg=-0.114) USER MOD Single : A 26 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 TYR OH : rot -151:sc= 0.0534 USER MOD Single : A 33 HIS : no HD1:sc= 0.743 K(o=0.74,f=-3!) USER MOD Single : A 35 ASN : amide:sc= 0 K(o=0,f=-1.3!) USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 THR OG1 : rot 180:sc= 0 USER MOD Single : A 39 GLN : amide:sc= 0.0845 X(o=0.085,f=-0.31) USER MOD Single : A 40 TYR OH : rot -52:sc= 0.959 USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 97 N SER A 10 6.850 6.289 -5.803 1.00 0.00 N ATOM 98 CA SER A 10 6.631 7.692 -5.469 1.00 0.00 C ATOM 99 C SER A 10 5.185 7.928 -5.042 1.00 0.00 C ATOM 100 O SER A 10 4.381 6.998 -4.995 1.00 0.00 O ATOM 101 CB SER A 10 6.973 8.583 -6.664 1.00 0.00 C ATOM 102 OG SER A 10 6.288 8.158 -7.830 1.00 0.00 O ATOM 0 HA SER A 10 7.285 7.948 -4.636 1.00 0.00 H new ATOM 0 HB2 SER A 10 6.708 9.616 -6.439 1.00 0.00 H new ATOM 0 HB3 SER A 10 8.048 8.561 -6.842 1.00 0.00 H new ATOM 0 HG SER A 10 6.219 7.180 -7.831 1.00 0.00 H new ATOM 108 N GLU A 11 4.864 9.180 -4.730 1.00 0.00 N ATOM 109 CA GLU A 11 3.516 9.539 -4.305 1.00 0.00 C ATOM 110 C GLU A 11 2.471 8.752 -5.090 1.00 0.00 C ATOM 111 O GLU A 11 1.555 8.166 -4.511 1.00 0.00 O ATOM 112 CB GLU A 11 3.283 11.041 -4.488 1.00 0.00 C ATOM 113 CG GLU A 11 3.834 11.587 -5.795 1.00 0.00 C ATOM 114 CD GLU A 11 3.856 13.103 -5.829 1.00 0.00 C ATOM 115 OE1 GLU A 11 2.771 13.715 -5.743 1.00 0.00 O ATOM 116 OE2 GLU A 11 4.959 13.678 -5.943 1.00 0.00 O ATOM 0 H GLU A 11 5.518 9.962 -4.764 1.00 0.00 H new ATOM 0 HA GLU A 11 3.416 9.289 -3.249 1.00 0.00 H new ATOM 0 HB2 GLU A 11 2.213 11.242 -4.442 1.00 0.00 H new ATOM 0 HB3 GLU A 11 3.744 11.576 -3.657 1.00 0.00 H new ATOM 0 HG2 GLU A 11 4.845 11.209 -5.945 1.00 0.00 H new ATOM 0 HG3 GLU A 11 3.229 11.217 -6.623 1.00 0.00 H new ATOM 123 N LEU A 12 2.614 8.742 -6.410 1.00 0.00 N ATOM 124 CA LEU A 12 1.682 8.028 -7.276 1.00 0.00 C ATOM 125 C LEU A 12 0.273 8.598 -7.148 1.00 0.00 C ATOM 126 O LEU A 12 -0.704 7.853 -7.087 1.00 0.00 O ATOM 127 CB LEU A 12 1.675 6.538 -6.930 1.00 0.00 C ATOM 128 CG LEU A 12 2.962 5.771 -7.236 1.00 0.00 C ATOM 129 CD1 LEU A 12 3.143 4.619 -6.259 1.00 0.00 C ATOM 130 CD2 LEU A 12 2.950 5.260 -8.669 1.00 0.00 C ATOM 0 H LEU A 12 3.367 9.220 -6.905 1.00 0.00 H new ATOM 0 HA LEU A 12 2.012 8.155 -8.307 1.00 0.00 H new ATOM 0 HB2 LEU A 12 1.458 6.434 -5.867 1.00 0.00 H new ATOM 0 HB3 LEU A 12 0.856 6.064 -7.471 1.00 0.00 H new ATOM 0 HG LEU A 12 3.804 6.453 -7.121 1.00 0.00 H new ATOM 0 HD11 LEU A 12 4.064 4.085 -6.493 1.00 0.00 H new ATOM 0 HD12 LEU A 12 3.198 5.009 -5.243 1.00 0.00 H new ATOM 0 HD13 LEU A 12 2.297 3.936 -6.341 1.00 0.00 H new ATOM 0 HD21 LEU A 12 3.873 4.717 -8.869 1.00 0.00 H new ATOM 0 HD22 LEU A 12 2.099 4.594 -8.811 1.00 0.00 H new ATOM 0 HD23 LEU A 12 2.869 6.103 -9.355 1.00 0.00 H new ATOM 142 N GLU A 13 0.178 9.923 -7.112 1.00 0.00 N ATOM 143 CA GLU A 13 -1.112 10.593 -6.993 1.00 0.00 C ATOM 144 C GLU A 13 -1.782 10.252 -5.665 1.00 0.00 C ATOM 145 O GLU A 13 -2.930 9.807 -5.632 1.00 0.00 O ATOM 146 CB GLU A 13 -2.026 10.196 -8.154 1.00 0.00 C ATOM 147 CG GLU A 13 -1.904 11.108 -9.364 1.00 0.00 C ATOM 148 CD GLU A 13 -2.846 10.717 -10.486 1.00 0.00 C ATOM 149 OE1 GLU A 13 -2.650 9.634 -11.076 1.00 0.00 O ATOM 150 OE2 GLU A 13 -3.779 11.495 -10.774 1.00 0.00 O ATOM 0 H GLU A 13 0.978 10.554 -7.163 1.00 0.00 H new ATOM 0 HA GLU A 13 -0.939 11.669 -7.027 1.00 0.00 H new ATOM 0 HB2 GLU A 13 -1.794 9.174 -8.455 1.00 0.00 H new ATOM 0 HB3 GLU A 13 -3.060 10.200 -7.809 1.00 0.00 H new ATOM 0 HG2 GLU A 13 -2.110 12.135 -9.063 1.00 0.00 H new ATOM 0 HG3 GLU A 13 -0.878 11.084 -9.731 1.00 0.00 H new ATOM 157 N LEU A 14 -1.057 10.464 -4.572 1.00 0.00 N ATOM 158 CA LEU A 14 -1.579 10.179 -3.240 1.00 0.00 C ATOM 159 C LEU A 14 -2.942 10.834 -3.039 1.00 0.00 C ATOM 160 O LEU A 14 -3.263 11.856 -3.645 1.00 0.00 O ATOM 161 CB LEU A 14 -0.601 10.671 -2.172 1.00 0.00 C ATOM 162 CG LEU A 14 0.823 10.122 -2.261 1.00 0.00 C ATOM 163 CD1 LEU A 14 1.822 11.138 -1.729 1.00 0.00 C ATOM 164 CD2 LEU A 14 0.937 8.809 -1.499 1.00 0.00 C ATOM 0 H LEU A 14 -0.106 10.832 -4.582 1.00 0.00 H new ATOM 0 HA LEU A 14 -1.697 9.100 -3.145 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -0.553 11.759 -2.225 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -1.006 10.417 -1.192 1.00 0.00 H new ATOM 0 HG LEU A 14 1.053 9.932 -3.309 1.00 0.00 H new ATOM 0 HD11 LEU A 14 2.830 10.729 -1.801 1.00 0.00 H new ATOM 0 HD12 LEU A 14 1.759 12.053 -2.318 1.00 0.00 H new ATOM 0 HD13 LEU A 14 1.594 11.361 -0.687 1.00 0.00 H new ATOM 0 HD21 LEU A 14 1.957 8.433 -1.573 1.00 0.00 H new ATOM 0 HD22 LEU A 14 0.686 8.974 -0.451 1.00 0.00 H new ATOM 0 HD23 LEU A 14 0.249 8.079 -1.926 1.00 0.00 H new ATOM 176 N PRO A 15 -3.763 10.234 -2.164 1.00 0.00 N ATOM 177 CA PRO A 15 -5.104 10.743 -1.860 1.00 0.00 C ATOM 178 C PRO A 15 -5.063 12.050 -1.075 1.00 0.00 C ATOM 179 O PRO A 15 -5.034 13.134 -1.657 1.00 0.00 O ATOM 180 CB PRO A 15 -5.722 9.629 -1.012 1.00 0.00 C ATOM 181 CG PRO A 15 -4.559 8.931 -0.396 1.00 0.00 C ATOM 182 CD PRO A 15 -3.446 9.013 -1.405 1.00 0.00 C ATOM 0 HA PRO A 15 -5.668 10.972 -2.764 1.00 0.00 H new ATOM 0 HB2 PRO A 15 -6.389 10.035 -0.251 1.00 0.00 H new ATOM 0 HB3 PRO A 15 -6.314 8.948 -1.624 1.00 0.00 H new ATOM 0 HG2 PRO A 15 -4.271 9.405 0.542 1.00 0.00 H new ATOM 0 HG3 PRO A 15 -4.803 7.894 -0.167 1.00 0.00 H new ATOM 0 HD2 PRO A 15 -2.471 9.081 -0.923 1.00 0.00 H new ATOM 0 HD3 PRO A 15 -3.422 8.134 -2.049 1.00 0.00 H new ATOM 190 N ALA A 16 -5.062 11.939 0.249 1.00 0.00 N ATOM 191 CA ALA A 16 -5.022 13.113 1.114 1.00 0.00 C ATOM 192 C ALA A 16 -4.245 12.825 2.394 1.00 0.00 C ATOM 193 O ALA A 16 -4.431 11.786 3.025 1.00 0.00 O ATOM 194 CB ALA A 16 -6.434 13.573 1.443 1.00 0.00 C ATOM 0 H ALA A 16 -5.088 11.049 0.746 1.00 0.00 H new ATOM 0 HA ALA A 16 -4.507 13.911 0.580 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -6.390 14.450 2.089 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -6.958 13.827 0.522 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -6.968 12.772 1.954 1.00 0.00 H new ATOM 200 N GLY A 17 -3.372 13.754 2.772 1.00 0.00 N ATOM 201 CA GLY A 17 -2.579 13.581 3.975 1.00 0.00 C ATOM 202 C GLY A 17 -1.333 12.751 3.734 1.00 0.00 C ATOM 203 O GLY A 17 -0.879 12.030 4.622 1.00 0.00 O ATOM 0 H GLY A 17 -3.200 14.623 2.267 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -2.291 14.559 4.361 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -3.188 13.102 4.742 1.00 0.00 H new ATOM 207 N TRP A 18 -0.781 12.852 2.530 1.00 0.00 N ATOM 208 CA TRP A 18 0.418 12.102 2.175 1.00 0.00 C ATOM 209 C TRP A 18 1.530 13.040 1.716 1.00 0.00 C ATOM 210 O TRP A 18 1.287 13.983 0.965 1.00 0.00 O ATOM 211 CB TRP A 18 0.104 11.088 1.074 1.00 0.00 C ATOM 212 CG TRP A 18 -0.785 9.971 1.532 1.00 0.00 C ATOM 213 CD1 TRP A 18 -2.141 9.891 1.387 1.00 0.00 C ATOM 214 CD2 TRP A 18 -0.380 8.777 2.210 1.00 0.00 C ATOM 215 NE1 TRP A 18 -2.603 8.718 1.935 1.00 0.00 N ATOM 216 CE2 TRP A 18 -1.543 8.017 2.445 1.00 0.00 C ATOM 217 CE3 TRP A 18 0.851 8.275 2.640 1.00 0.00 C ATOM 218 CZ2 TRP A 18 -1.508 6.785 3.092 1.00 0.00 C ATOM 219 CZ3 TRP A 18 0.884 7.052 3.282 1.00 0.00 C ATOM 220 CH2 TRP A 18 -0.289 6.317 3.502 1.00 0.00 C ATOM 0 H TRP A 18 -1.144 13.445 1.784 1.00 0.00 H new ATOM 0 HA TRP A 18 0.759 11.570 3.063 1.00 0.00 H new ATOM 0 HB2 TRP A 18 -0.372 11.604 0.240 1.00 0.00 H new ATOM 0 HB3 TRP A 18 1.038 10.669 0.698 1.00 0.00 H new ATOM 0 HD1 TRP A 18 -2.759 10.639 0.912 1.00 0.00 H new ATOM 0 HE1 TRP A 18 -3.578 8.418 1.958 1.00 0.00 H new ATOM 0 HE3 TRP A 18 1.761 8.833 2.473 1.00 0.00 H new ATOM 0 HZ2 TRP A 18 -2.411 6.218 3.264 1.00 0.00 H new ATOM 0 HZ3 TRP A 18 1.830 6.656 3.620 1.00 0.00 H new ATOM 0 HH2 TRP A 18 -0.230 5.363 4.005 1.00 0.00 H new ATOM 231 N GLU A 19 2.749 12.774 2.174 1.00 0.00 N ATOM 232 CA GLU A 19 3.897 13.595 1.810 1.00 0.00 C ATOM 233 C GLU A 19 5.124 12.728 1.542 1.00 0.00 C ATOM 234 O GLU A 19 5.613 12.031 2.432 1.00 0.00 O ATOM 235 CB GLU A 19 4.204 14.603 2.920 1.00 0.00 C ATOM 236 CG GLU A 19 4.899 15.861 2.425 1.00 0.00 C ATOM 237 CD GLU A 19 5.569 16.635 3.544 1.00 0.00 C ATOM 238 OE1 GLU A 19 6.747 16.345 3.842 1.00 0.00 O ATOM 239 OE2 GLU A 19 4.916 17.530 4.121 1.00 0.00 O ATOM 0 H GLU A 19 2.967 11.997 2.798 1.00 0.00 H new ATOM 0 HA GLU A 19 3.649 14.135 0.896 1.00 0.00 H new ATOM 0 HB2 GLU A 19 3.273 14.883 3.413 1.00 0.00 H new ATOM 0 HB3 GLU A 19 4.831 14.123 3.672 1.00 0.00 H new ATOM 0 HG2 GLU A 19 5.645 15.590 1.678 1.00 0.00 H new ATOM 0 HG3 GLU A 19 4.171 16.503 1.929 1.00 0.00 H new ATOM 246 N LYS A 20 5.618 12.776 0.309 1.00 0.00 N ATOM 247 CA LYS A 20 6.788 11.997 -0.078 1.00 0.00 C ATOM 248 C LYS A 20 8.071 12.665 0.406 1.00 0.00 C ATOM 249 O LYS A 20 8.488 13.691 -0.131 1.00 0.00 O ATOM 250 CB LYS A 20 6.831 11.825 -1.598 1.00 0.00 C ATOM 251 CG LYS A 20 8.062 11.085 -2.091 1.00 0.00 C ATOM 252 CD LYS A 20 8.112 11.035 -3.609 1.00 0.00 C ATOM 253 CE LYS A 20 9.506 10.689 -4.110 1.00 0.00 C ATOM 254 NZ LYS A 20 9.625 10.866 -5.584 1.00 0.00 N ATOM 0 H LYS A 20 5.226 13.347 -0.440 1.00 0.00 H new ATOM 0 HA LYS A 20 6.712 11.016 0.390 1.00 0.00 H new ATOM 0 HB2 LYS A 20 5.940 11.286 -1.920 1.00 0.00 H new ATOM 0 HB3 LYS A 20 6.796 12.808 -2.068 1.00 0.00 H new ATOM 0 HG2 LYS A 20 8.959 11.576 -1.713 1.00 0.00 H new ATOM 0 HG3 LYS A 20 8.062 10.070 -1.692 1.00 0.00 H new ATOM 0 HD2 LYS A 20 7.399 10.295 -3.973 1.00 0.00 H new ATOM 0 HD3 LYS A 20 7.807 11.999 -4.016 1.00 0.00 H new ATOM 0 HE2 LYS A 20 10.239 11.320 -3.608 1.00 0.00 H new ATOM 0 HE3 LYS A 20 9.741 9.657 -3.848 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 10.457 10.347 -5.930 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 8.770 10.498 -6.048 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 9.731 11.877 -5.805 1.00 0.00 H new ATOM 268 N ILE A 21 8.693 12.075 1.421 1.00 0.00 N ATOM 269 CA ILE A 21 9.930 12.612 1.975 1.00 0.00 C ATOM 270 C ILE A 21 11.135 11.797 1.519 1.00 0.00 C ATOM 271 O ILE A 21 11.203 10.590 1.750 1.00 0.00 O ATOM 272 CB ILE A 21 9.893 12.638 3.514 1.00 0.00 C ATOM 273 CG1 ILE A 21 9.000 13.780 4.006 1.00 0.00 C ATOM 274 CG2 ILE A 21 11.300 12.780 4.075 1.00 0.00 C ATOM 275 CD1 ILE A 21 7.529 13.429 4.028 1.00 0.00 C ATOM 0 H ILE A 21 8.361 11.225 1.877 1.00 0.00 H new ATOM 0 HA ILE A 21 10.025 13.633 1.606 1.00 0.00 H new ATOM 0 HB ILE A 21 9.474 11.696 3.868 1.00 0.00 H new ATOM 0 HG12 ILE A 21 9.312 14.068 5.010 1.00 0.00 H new ATOM 0 HG13 ILE A 21 9.149 14.649 3.365 1.00 0.00 H new ATOM 0 HG21 ILE A 21 11.257 12.797 5.164 1.00 0.00 H new ATOM 0 HG22 ILE A 21 11.909 11.937 3.749 1.00 0.00 H new ATOM 0 HG23 ILE A 21 11.743 13.708 3.715 1.00 0.00 H new ATOM 0 HD11 ILE A 21 6.956 14.284 4.387 1.00 0.00 H new ATOM 0 HD12 ILE A 21 7.202 13.170 3.021 1.00 0.00 H new ATOM 0 HD13 ILE A 21 7.367 12.580 4.692 1.00 0.00 H new ATOM 287 N GLU A 22 12.086 12.466 0.874 1.00 0.00 N ATOM 288 CA GLU A 22 13.290 11.802 0.388 1.00 0.00 C ATOM 289 C GLU A 22 14.462 12.040 1.335 1.00 0.00 C ATOM 290 O GLU A 22 14.885 13.177 1.544 1.00 0.00 O ATOM 291 CB GLU A 22 13.644 12.303 -1.014 1.00 0.00 C ATOM 292 CG GLU A 22 12.490 12.219 -2.000 1.00 0.00 C ATOM 293 CD GLU A 22 12.565 13.283 -3.078 1.00 0.00 C ATOM 294 OE1 GLU A 22 13.257 13.053 -4.091 1.00 0.00 O ATOM 295 OE2 GLU A 22 11.932 14.346 -2.907 1.00 0.00 O ATOM 0 H GLU A 22 12.046 13.466 0.676 1.00 0.00 H new ATOM 0 HA GLU A 22 13.091 10.731 0.345 1.00 0.00 H new ATOM 0 HB2 GLU A 22 13.979 13.338 -0.947 1.00 0.00 H new ATOM 0 HB3 GLU A 22 14.482 11.721 -1.398 1.00 0.00 H new ATOM 0 HG2 GLU A 22 12.487 11.234 -2.467 1.00 0.00 H new ATOM 0 HG3 GLU A 22 11.548 12.319 -1.461 1.00 0.00 H new ATOM 302 N ASP A 23 14.982 10.959 1.906 1.00 0.00 N ATOM 303 CA ASP A 23 16.105 11.048 2.831 1.00 0.00 C ATOM 304 C ASP A 23 17.297 10.244 2.319 1.00 0.00 C ATOM 305 O ASP A 23 17.146 9.190 1.701 1.00 0.00 O ATOM 306 CB ASP A 23 15.694 10.546 4.217 1.00 0.00 C ATOM 307 CG ASP A 23 15.154 11.655 5.097 1.00 0.00 C ATOM 308 OD1 ASP A 23 15.964 12.462 5.600 1.00 0.00 O ATOM 309 OD2 ASP A 23 13.921 11.717 5.283 1.00 0.00 O ATOM 0 H ASP A 23 14.643 10.011 1.744 1.00 0.00 H new ATOM 0 HA ASP A 23 16.400 12.095 2.905 1.00 0.00 H new ATOM 0 HB2 ASP A 23 14.936 9.770 4.109 1.00 0.00 H new ATOM 0 HB3 ASP A 23 16.554 10.086 4.704 1.00 0.00 H new ATOM 314 N PRO A 24 18.510 10.754 2.578 1.00 0.00 N ATOM 315 CA PRO A 24 19.751 10.100 2.151 1.00 0.00 C ATOM 316 C PRO A 24 20.020 8.810 2.918 1.00 0.00 C ATOM 317 O PRO A 24 20.573 7.855 2.372 1.00 0.00 O ATOM 318 CB PRO A 24 20.827 11.143 2.463 1.00 0.00 C ATOM 319 CG PRO A 24 20.247 11.970 3.559 1.00 0.00 C ATOM 320 CD PRO A 24 18.764 12.007 3.309 1.00 0.00 C ATOM 0 HA PRO A 24 19.716 9.804 1.102 1.00 0.00 H new ATOM 0 HB2 PRO A 24 21.758 10.670 2.774 1.00 0.00 H new ATOM 0 HB3 PRO A 24 21.055 11.750 1.587 1.00 0.00 H new ATOM 0 HG2 PRO A 24 20.468 11.536 4.534 1.00 0.00 H new ATOM 0 HG3 PRO A 24 20.669 12.975 3.555 1.00 0.00 H new ATOM 0 HD2 PRO A 24 18.200 12.050 4.241 1.00 0.00 H new ATOM 0 HD3 PRO A 24 18.477 12.880 2.722 1.00 0.00 H new ATOM 328 N VAL A 25 19.626 8.789 4.187 1.00 0.00 N ATOM 329 CA VAL A 25 19.823 7.615 5.030 1.00 0.00 C ATOM 330 C VAL A 25 18.530 6.823 5.180 1.00 0.00 C ATOM 331 O VAL A 25 18.523 5.597 5.063 1.00 0.00 O ATOM 332 CB VAL A 25 20.338 8.008 6.427 1.00 0.00 C ATOM 333 CG1 VAL A 25 20.620 6.767 7.260 1.00 0.00 C ATOM 334 CG2 VAL A 25 21.581 8.877 6.312 1.00 0.00 C ATOM 0 H VAL A 25 19.168 9.572 4.654 1.00 0.00 H new ATOM 0 HA VAL A 25 20.570 6.993 4.538 1.00 0.00 H new ATOM 0 HB VAL A 25 19.564 8.587 6.931 1.00 0.00 H new ATOM 0 HG11 VAL A 25 20.983 7.064 8.244 1.00 0.00 H new ATOM 0 HG12 VAL A 25 19.704 6.187 7.371 1.00 0.00 H new ATOM 0 HG13 VAL A 25 21.376 6.159 6.763 1.00 0.00 H new ATOM 0 HG21 VAL A 25 21.931 9.145 7.309 1.00 0.00 H new ATOM 0 HG22 VAL A 25 22.363 8.326 5.789 1.00 0.00 H new ATOM 0 HG23 VAL A 25 21.341 9.783 5.756 1.00 0.00 H new ATOM 344 N TYR A 26 17.436 7.530 5.441 1.00 0.00 N ATOM 345 CA TYR A 26 16.136 6.893 5.609 1.00 0.00 C ATOM 346 C TYR A 26 15.538 6.509 4.259 1.00 0.00 C ATOM 347 O TYR A 26 14.825 5.513 4.143 1.00 0.00 O ATOM 348 CB TYR A 26 15.181 7.825 6.357 1.00 0.00 C ATOM 349 CG TYR A 26 15.665 8.208 7.737 1.00 0.00 C ATOM 350 CD1 TYR A 26 16.680 9.141 7.905 1.00 0.00 C ATOM 351 CD2 TYR A 26 15.106 7.637 8.874 1.00 0.00 C ATOM 352 CE1 TYR A 26 17.126 9.493 9.164 1.00 0.00 C ATOM 353 CE2 TYR A 26 15.544 7.984 10.137 1.00 0.00 C ATOM 354 CZ TYR A 26 16.555 8.912 10.277 1.00 0.00 C ATOM 355 OH TYR A 26 16.995 9.261 11.533 1.00 0.00 O ATOM 0 H TYR A 26 17.424 8.545 5.541 1.00 0.00 H new ATOM 0 HA TYR A 26 16.278 5.984 6.194 1.00 0.00 H new ATOM 0 HB2 TYR A 26 15.035 8.731 5.768 1.00 0.00 H new ATOM 0 HB3 TYR A 26 14.208 7.341 6.444 1.00 0.00 H new ATOM 0 HD1 TYR A 26 17.128 9.599 7.036 1.00 0.00 H new ATOM 0 HD2 TYR A 26 14.315 6.909 8.768 1.00 0.00 H new ATOM 0 HE1 TYR A 26 17.917 10.219 9.276 1.00 0.00 H new ATOM 0 HE2 TYR A 26 15.098 7.531 11.010 1.00 0.00 H new ATOM 0 HH TYR A 26 16.489 8.762 12.207 1.00 0.00 H new ATOM 365 N GLY A 27 15.834 7.309 3.239 1.00 0.00 N ATOM 366 CA GLY A 27 15.319 7.038 1.910 1.00 0.00 C ATOM 367 C GLY A 27 14.010 7.753 1.638 1.00 0.00 C ATOM 368 O GLY A 27 13.641 8.681 2.359 1.00 0.00 O ATOM 0 H GLY A 27 16.421 8.140 3.310 1.00 0.00 H new ATOM 0 HA2 GLY A 27 16.057 7.344 1.168 1.00 0.00 H new ATOM 0 HA3 GLY A 27 15.174 5.964 1.792 1.00 0.00 H new ATOM 372 N ILE A 28 13.308 7.324 0.596 1.00 0.00 N ATOM 373 CA ILE A 28 12.034 7.930 0.231 1.00 0.00 C ATOM 374 C ILE A 28 10.873 7.235 0.934 1.00 0.00 C ATOM 375 O ILE A 28 10.617 6.051 0.710 1.00 0.00 O ATOM 376 CB ILE A 28 11.802 7.880 -1.291 1.00 0.00 C ATOM 377 CG1 ILE A 28 12.968 8.542 -2.028 1.00 0.00 C ATOM 378 CG2 ILE A 28 10.488 8.559 -1.649 1.00 0.00 C ATOM 379 CD1 ILE A 28 12.745 8.670 -3.519 1.00 0.00 C ATOM 0 H ILE A 28 13.600 6.558 -0.011 1.00 0.00 H new ATOM 0 HA ILE A 28 12.077 8.971 0.550 1.00 0.00 H new ATOM 0 HB ILE A 28 11.746 6.837 -1.601 1.00 0.00 H new ATOM 0 HG12 ILE A 28 13.137 9.533 -1.608 1.00 0.00 H new ATOM 0 HG13 ILE A 28 13.874 7.962 -1.853 1.00 0.00 H new ATOM 0 HG21 ILE A 28 10.338 8.516 -2.728 1.00 0.00 H new ATOM 0 HG22 ILE A 28 9.666 8.048 -1.148 1.00 0.00 H new ATOM 0 HG23 ILE A 28 10.517 9.600 -1.328 1.00 0.00 H new ATOM 0 HD11 ILE A 28 13.611 9.148 -3.977 1.00 0.00 H new ATOM 0 HD12 ILE A 28 12.606 7.680 -3.952 1.00 0.00 H new ATOM 0 HD13 ILE A 28 11.857 9.275 -3.704 1.00 0.00 H new ATOM 391 N TYR A 29 10.173 7.978 1.783 1.00 0.00 N ATOM 392 CA TYR A 29 9.038 7.433 2.520 1.00 0.00 C ATOM 393 C TYR A 29 7.913 8.458 2.623 1.00 0.00 C ATOM 394 O TYR A 29 8.158 9.664 2.670 1.00 0.00 O ATOM 395 CB TYR A 29 9.475 6.995 3.919 1.00 0.00 C ATOM 396 CG TYR A 29 9.990 8.130 4.775 1.00 0.00 C ATOM 397 CD1 TYR A 29 9.116 8.945 5.483 1.00 0.00 C ATOM 398 CD2 TYR A 29 11.352 8.386 4.876 1.00 0.00 C ATOM 399 CE1 TYR A 29 9.583 9.983 6.266 1.00 0.00 C ATOM 400 CE2 TYR A 29 11.828 9.422 5.657 1.00 0.00 C ATOM 401 CZ TYR A 29 10.940 10.217 6.350 1.00 0.00 C ATOM 402 OH TYR A 29 11.409 11.250 7.129 1.00 0.00 O ATOM 0 H TYR A 29 10.371 8.959 1.979 1.00 0.00 H new ATOM 0 HA TYR A 29 8.665 6.566 1.975 1.00 0.00 H new ATOM 0 HB2 TYR A 29 8.631 6.524 4.424 1.00 0.00 H new ATOM 0 HB3 TYR A 29 10.254 6.238 3.827 1.00 0.00 H new ATOM 0 HD1 TYR A 29 8.053 8.764 5.420 1.00 0.00 H new ATOM 0 HD2 TYR A 29 12.050 7.765 4.335 1.00 0.00 H new ATOM 0 HE1 TYR A 29 8.890 10.608 6.809 1.00 0.00 H new ATOM 0 HE2 TYR A 29 12.890 9.608 5.724 1.00 0.00 H new ATOM 0 HH TYR A 29 12.250 11.586 6.755 1.00 0.00 H new ATOM 412 N TYR A 30 6.678 7.969 2.658 1.00 0.00 N ATOM 413 CA TYR A 30 5.514 8.841 2.754 1.00 0.00 C ATOM 414 C TYR A 30 5.059 8.985 4.204 1.00 0.00 C ATOM 415 O TYR A 30 4.882 7.994 4.912 1.00 0.00 O ATOM 416 CB TYR A 30 4.369 8.293 1.901 1.00 0.00 C ATOM 417 CG TYR A 30 4.823 7.701 0.586 1.00 0.00 C ATOM 418 CD1 TYR A 30 5.300 8.511 -0.436 1.00 0.00 C ATOM 419 CD2 TYR A 30 4.776 6.329 0.367 1.00 0.00 C ATOM 420 CE1 TYR A 30 5.716 7.974 -1.639 1.00 0.00 C ATOM 421 CE2 TYR A 30 5.191 5.783 -0.833 1.00 0.00 C ATOM 422 CZ TYR A 30 5.659 6.610 -1.832 1.00 0.00 C ATOM 423 OH TYR A 30 6.074 6.071 -3.029 1.00 0.00 O ATOM 0 H TYR A 30 6.458 6.974 2.621 1.00 0.00 H new ATOM 0 HA TYR A 30 5.797 9.825 2.382 1.00 0.00 H new ATOM 0 HB2 TYR A 30 3.837 7.530 2.469 1.00 0.00 H new ATOM 0 HB3 TYR A 30 3.659 9.096 1.703 1.00 0.00 H new ATOM 0 HD1 TYR A 30 5.347 9.580 -0.288 1.00 0.00 H new ATOM 0 HD2 TYR A 30 4.409 5.679 1.148 1.00 0.00 H new ATOM 0 HE1 TYR A 30 6.084 8.619 -2.424 1.00 0.00 H new ATOM 0 HE2 TYR A 30 5.149 4.715 -0.987 1.00 0.00 H new ATOM 0 HH TYR A 30 5.970 5.097 -3.003 1.00 0.00 H new ATOM 433 N VAL A 31 4.871 10.227 4.637 1.00 0.00 N ATOM 434 CA VAL A 31 4.435 10.503 6.001 1.00 0.00 C ATOM 435 C VAL A 31 2.994 11.000 6.027 1.00 0.00 C ATOM 436 O VAL A 31 2.589 11.807 5.191 1.00 0.00 O ATOM 437 CB VAL A 31 5.339 11.550 6.678 1.00 0.00 C ATOM 438 CG1 VAL A 31 4.906 12.957 6.297 1.00 0.00 C ATOM 439 CG2 VAL A 31 5.324 11.369 8.189 1.00 0.00 C ATOM 0 H VAL A 31 5.014 11.058 4.063 1.00 0.00 H new ATOM 0 HA VAL A 31 4.503 9.564 6.551 1.00 0.00 H new ATOM 0 HB VAL A 31 6.361 11.403 6.327 1.00 0.00 H new ATOM 0 HG11 VAL A 31 5.557 13.683 6.785 1.00 0.00 H new ATOM 0 HG12 VAL A 31 4.974 13.078 5.216 1.00 0.00 H new ATOM 0 HG13 VAL A 31 3.877 13.120 6.617 1.00 0.00 H new ATOM 0 HG21 VAL A 31 5.968 12.117 8.651 1.00 0.00 H new ATOM 0 HG22 VAL A 31 4.306 11.488 8.560 1.00 0.00 H new ATOM 0 HG23 VAL A 31 5.687 10.372 8.440 1.00 0.00 H new ATOM 449 N ASP A 32 2.224 10.511 6.993 1.00 0.00 N ATOM 450 CA ASP A 32 0.826 10.906 7.131 1.00 0.00 C ATOM 451 C ASP A 32 0.666 11.970 8.212 1.00 0.00 C ATOM 452 O ASP A 32 0.615 11.658 9.402 1.00 0.00 O ATOM 453 CB ASP A 32 -0.039 9.690 7.462 1.00 0.00 C ATOM 454 CG ASP A 32 0.345 8.468 6.652 1.00 0.00 C ATOM 455 OD1 ASP A 32 1.019 8.631 5.613 1.00 0.00 O ATOM 456 OD2 ASP A 32 -0.028 7.347 7.057 1.00 0.00 O ATOM 0 H ASP A 32 2.544 9.841 7.692 1.00 0.00 H new ATOM 0 HA ASP A 32 0.498 11.328 6.181 1.00 0.00 H new ATOM 0 HB2 ASP A 32 0.052 9.462 8.524 1.00 0.00 H new ATOM 0 HB3 ASP A 32 -1.086 9.931 7.276 1.00 0.00 H new ATOM 461 N HIS A 33 0.589 13.229 7.790 1.00 0.00 N ATOM 462 CA HIS A 33 0.435 14.339 8.723 1.00 0.00 C ATOM 463 C HIS A 33 -0.889 14.238 9.475 1.00 0.00 C ATOM 464 O HIS A 33 -1.147 15.007 10.401 1.00 0.00 O ATOM 465 CB HIS A 33 0.510 15.673 7.978 1.00 0.00 C ATOM 466 CG HIS A 33 1.897 16.040 7.547 1.00 0.00 C ATOM 467 ND1 HIS A 33 2.919 16.293 8.437 1.00 0.00 N ATOM 468 CD2 HIS A 33 2.428 16.196 6.312 1.00 0.00 C ATOM 469 CE1 HIS A 33 4.019 16.590 7.768 1.00 0.00 C ATOM 470 NE2 HIS A 33 3.748 16.537 6.476 1.00 0.00 N ATOM 0 H HIS A 33 0.631 13.505 6.809 1.00 0.00 H new ATOM 0 HA HIS A 33 1.249 14.288 9.447 1.00 0.00 H new ATOM 0 HB2 HIS A 33 -0.134 15.626 7.100 1.00 0.00 H new ATOM 0 HB3 HIS A 33 0.117 16.461 8.620 1.00 0.00 H new ATOM 0 HD2 HIS A 33 1.910 16.075 5.372 1.00 0.00 H new ATOM 0 HE1 HIS A 33 4.977 16.834 8.203 1.00 0.00 H new ATOM 0 HE2 HIS A 33 4.411 16.720 5.723 1.00 0.00 H new ATOM 478 N ILE A 34 -1.722 13.286 9.070 1.00 0.00 N ATOM 479 CA ILE A 34 -3.018 13.084 9.707 1.00 0.00 C ATOM 480 C ILE A 34 -3.071 11.744 10.433 1.00 0.00 C ATOM 481 O ILE A 34 -3.353 11.686 11.629 1.00 0.00 O ATOM 482 CB ILE A 34 -4.165 13.145 8.681 1.00 0.00 C ATOM 483 CG1 ILE A 34 -4.170 14.500 7.969 1.00 0.00 C ATOM 484 CG2 ILE A 34 -5.501 12.894 9.364 1.00 0.00 C ATOM 485 CD1 ILE A 34 -3.082 14.639 6.927 1.00 0.00 C ATOM 0 H ILE A 34 -1.523 12.642 8.304 1.00 0.00 H new ATOM 0 HA ILE A 34 -3.144 13.891 10.429 1.00 0.00 H new ATOM 0 HB ILE A 34 -4.008 12.365 7.936 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -5.139 14.647 7.493 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -4.055 15.291 8.710 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -6.301 12.940 8.626 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -5.493 11.908 9.829 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -5.668 13.654 10.128 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -3.146 15.623 6.463 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -2.107 14.524 7.401 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -3.208 13.870 6.165 1.00 0.00 H new ATOM 497 N ASN A 35 -2.797 10.669 9.701 1.00 0.00 N ATOM 498 CA ASN A 35 -2.812 9.329 10.276 1.00 0.00 C ATOM 499 C ASN A 35 -1.640 9.133 11.232 1.00 0.00 C ATOM 500 O ASN A 35 -1.698 8.305 12.140 1.00 0.00 O ATOM 501 CB ASN A 35 -2.762 8.276 9.167 1.00 0.00 C ATOM 502 CG ASN A 35 -4.144 7.869 8.693 1.00 0.00 C ATOM 503 OD1 ASN A 35 -4.609 6.764 8.975 1.00 0.00 O ATOM 504 ND2 ASN A 35 -4.807 8.762 7.968 1.00 0.00 N ATOM 0 H ASN A 35 -2.562 10.700 8.709 1.00 0.00 H new ATOM 0 HA ASN A 35 -3.739 9.212 10.838 1.00 0.00 H new ATOM 0 HB2 ASN A 35 -2.192 8.667 8.324 1.00 0.00 H new ATOM 0 HB3 ASN A 35 -2.231 7.396 9.529 1.00 0.00 H new ATOM 0 HD21 ASN A 35 -5.741 8.545 7.620 1.00 0.00 H new ATOM 0 HD22 ASN A 35 -4.382 9.666 7.759 1.00 0.00 H new ATOM 511 N ARG A 36 -0.577 9.903 11.021 1.00 0.00 N ATOM 512 CA ARG A 36 0.610 9.814 11.863 1.00 0.00 C ATOM 513 C ARG A 36 1.291 8.458 11.703 1.00 0.00 C ATOM 514 O ARG A 36 1.565 7.768 12.685 1.00 0.00 O ATOM 515 CB ARG A 36 0.238 10.039 13.330 1.00 0.00 C ATOM 516 CG ARG A 36 -0.646 11.255 13.554 1.00 0.00 C ATOM 517 CD ARG A 36 0.156 12.546 13.494 1.00 0.00 C ATOM 518 NE ARG A 36 -0.429 13.593 14.329 1.00 0.00 N ATOM 519 CZ ARG A 36 0.147 14.771 14.541 1.00 0.00 C ATOM 520 NH1 ARG A 36 1.317 15.051 13.983 1.00 0.00 N ATOM 521 NH2 ARG A 36 -0.447 15.672 15.313 1.00 0.00 N ATOM 0 H ARG A 36 -0.514 10.595 10.274 1.00 0.00 H new ATOM 0 HA ARG A 36 1.307 10.590 11.548 1.00 0.00 H new ATOM 0 HB2 ARG A 36 -0.274 9.154 13.706 1.00 0.00 H new ATOM 0 HB3 ARG A 36 1.151 10.151 13.915 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -1.432 11.278 12.799 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -1.137 11.175 14.524 1.00 0.00 H new ATOM 0 HD2 ARG A 36 1.179 12.353 13.818 1.00 0.00 H new ATOM 0 HD3 ARG A 36 0.209 12.892 12.462 1.00 0.00 H new ATOM 0 HE ARG A 36 -1.329 13.409 14.773 1.00 0.00 H new ATOM 0 HH11 ARG A 36 1.777 14.361 13.389 1.00 0.00 H new ATOM 0 HH12 ARG A 36 1.757 15.956 14.148 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -1.347 15.460 15.744 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -0.004 16.576 15.475 1.00 0.00 H new ATOM 535 N LYS A 37 1.560 8.081 10.457 1.00 0.00 N ATOM 536 CA LYS A 37 2.209 6.808 10.166 1.00 0.00 C ATOM 537 C LYS A 37 3.161 6.941 8.982 1.00 0.00 C ATOM 538 O LYS A 37 2.960 7.778 8.101 1.00 0.00 O ATOM 539 CB LYS A 37 1.161 5.732 9.874 1.00 0.00 C ATOM 540 CG LYS A 37 0.052 5.666 10.910 1.00 0.00 C ATOM 541 CD LYS A 37 -1.079 4.758 10.459 1.00 0.00 C ATOM 542 CE LYS A 37 -2.357 5.030 11.238 1.00 0.00 C ATOM 543 NZ LYS A 37 -3.259 3.846 11.255 1.00 0.00 N ATOM 0 H LYS A 37 1.338 8.639 9.633 1.00 0.00 H new ATOM 0 HA LYS A 37 2.787 6.515 11.043 1.00 0.00 H new ATOM 0 HB2 LYS A 37 0.721 5.921 8.895 1.00 0.00 H new ATOM 0 HB3 LYS A 37 1.654 4.762 9.820 1.00 0.00 H new ATOM 0 HG2 LYS A 37 0.457 5.303 11.855 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -0.336 6.668 11.093 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -1.262 4.905 9.395 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -0.786 3.717 10.591 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -2.106 5.310 12.261 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -2.879 5.878 10.795 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -4.118 4.072 11.795 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -3.519 3.594 10.280 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -2.770 3.044 11.701 1.00 0.00 H new ATOM 557 N THR A 38 4.198 6.109 8.965 1.00 0.00 N ATOM 558 CA THR A 38 5.180 6.133 7.888 1.00 0.00 C ATOM 559 C THR A 38 5.634 4.724 7.526 1.00 0.00 C ATOM 560 O THR A 38 6.098 3.972 8.383 1.00 0.00 O ATOM 561 CB THR A 38 6.412 6.974 8.271 1.00 0.00 C ATOM 562 OG1 THR A 38 6.737 6.768 9.650 1.00 0.00 O ATOM 563 CG2 THR A 38 6.157 8.453 8.021 1.00 0.00 C ATOM 0 H THR A 38 4.379 5.410 9.685 1.00 0.00 H new ATOM 0 HA THR A 38 4.692 6.587 7.026 1.00 0.00 H new ATOM 0 HB THR A 38 7.249 6.655 7.649 1.00 0.00 H new ATOM 0 HG1 THR A 38 7.522 7.305 9.885 1.00 0.00 H new ATOM 0 HG21 THR A 38 7.041 9.027 8.299 1.00 0.00 H new ATOM 0 HG22 THR A 38 5.939 8.611 6.965 1.00 0.00 H new ATOM 0 HG23 THR A 38 5.308 8.782 8.620 1.00 0.00 H new ATOM 571 N GLN A 39 5.497 4.372 6.252 1.00 0.00 N ATOM 572 CA GLN A 39 5.893 3.051 5.777 1.00 0.00 C ATOM 573 C GLN A 39 6.408 3.120 4.343 1.00 0.00 C ATOM 574 O GLN A 39 6.131 4.076 3.619 1.00 0.00 O ATOM 575 CB GLN A 39 4.715 2.080 5.863 1.00 0.00 C ATOM 576 CG GLN A 39 3.460 2.584 5.168 1.00 0.00 C ATOM 577 CD GLN A 39 2.369 1.534 5.100 1.00 0.00 C ATOM 578 OE1 GLN A 39 2.231 0.706 6.002 1.00 0.00 O ATOM 579 NE2 GLN A 39 1.585 1.562 4.029 1.00 0.00 N ATOM 0 H GLN A 39 5.115 4.983 5.530 1.00 0.00 H new ATOM 0 HA GLN A 39 6.699 2.690 6.416 1.00 0.00 H new ATOM 0 HB2 GLN A 39 5.007 1.127 5.422 1.00 0.00 H new ATOM 0 HB3 GLN A 39 4.488 1.889 6.912 1.00 0.00 H new ATOM 0 HG2 GLN A 39 3.084 3.460 5.696 1.00 0.00 H new ATOM 0 HG3 GLN A 39 3.713 2.906 4.158 1.00 0.00 H new ATOM 0 HE21 GLN A 39 1.735 2.265 3.306 1.00 0.00 H new ATOM 0 HE22 GLN A 39 0.833 0.880 3.930 1.00 0.00 H new ATOM 588 N TYR A 40 7.159 2.101 3.940 1.00 0.00 N ATOM 589 CA TYR A 40 7.715 2.047 2.593 1.00 0.00 C ATOM 590 C TYR A 40 6.626 1.757 1.566 1.00 0.00 C ATOM 591 O TYR A 40 6.605 2.346 0.485 1.00 0.00 O ATOM 592 CB TYR A 40 8.806 0.979 2.512 1.00 0.00 C ATOM 593 CG TYR A 40 10.186 1.495 2.853 1.00 0.00 C ATOM 594 CD1 TYR A 40 10.379 2.368 3.917 1.00 0.00 C ATOM 595 CD2 TYR A 40 11.296 1.111 2.112 1.00 0.00 C ATOM 596 CE1 TYR A 40 11.637 2.843 4.233 1.00 0.00 C ATOM 597 CE2 TYR A 40 12.559 1.580 2.421 1.00 0.00 C ATOM 598 CZ TYR A 40 12.724 2.445 3.482 1.00 0.00 C ATOM 599 OH TYR A 40 13.979 2.915 3.792 1.00 0.00 O ATOM 0 H TYR A 40 7.397 1.301 4.527 1.00 0.00 H new ATOM 0 HA TYR A 40 8.151 3.020 2.368 1.00 0.00 H new ATOM 0 HB2 TYR A 40 8.555 0.163 3.190 1.00 0.00 H new ATOM 0 HB3 TYR A 40 8.822 0.563 1.505 1.00 0.00 H new ATOM 0 HD1 TYR A 40 9.530 2.681 4.507 1.00 0.00 H new ATOM 0 HD2 TYR A 40 11.170 0.434 1.280 1.00 0.00 H new ATOM 0 HE1 TYR A 40 11.769 3.522 5.063 1.00 0.00 H new ATOM 0 HE2 TYR A 40 13.412 1.271 1.835 1.00 0.00 H new ATOM 0 HH TYR A 40 13.958 3.893 3.847 1.00 0.00 H new ATOM 609 N GLU A 41 5.722 0.846 1.912 1.00 0.00 N ATOM 610 CA GLU A 41 4.630 0.477 1.019 1.00 0.00 C ATOM 611 C GLU A 41 3.761 1.688 0.693 1.00 0.00 C ATOM 612 O GLU A 41 3.166 2.296 1.582 1.00 0.00 O ATOM 613 CB GLU A 41 3.774 -0.622 1.652 1.00 0.00 C ATOM 614 CG GLU A 41 2.833 -1.302 0.671 1.00 0.00 C ATOM 615 CD GLU A 41 2.475 -2.715 1.089 1.00 0.00 C ATOM 616 OE1 GLU A 41 1.903 -2.882 2.187 1.00 0.00 O ATOM 617 OE2 GLU A 41 2.767 -3.653 0.318 1.00 0.00 O ATOM 0 H GLU A 41 5.724 0.350 2.803 1.00 0.00 H new ATOM 0 HA GLU A 41 5.064 0.102 0.092 1.00 0.00 H new ATOM 0 HB2 GLU A 41 4.430 -1.373 2.093 1.00 0.00 H new ATOM 0 HB3 GLU A 41 3.189 -0.192 2.465 1.00 0.00 H new ATOM 0 HG2 GLU A 41 1.921 -0.712 0.580 1.00 0.00 H new ATOM 0 HG3 GLU A 41 3.297 -1.325 -0.315 1.00 0.00 H new ATOM 624 N ASN A 42 3.694 2.033 -0.589 1.00 0.00 N ATOM 625 CA ASN A 42 2.900 3.173 -1.033 1.00 0.00 C ATOM 626 C ASN A 42 1.410 2.906 -0.840 1.00 0.00 C ATOM 627 O ASN A 42 0.922 1.794 -1.041 1.00 0.00 O ATOM 628 CB ASN A 42 3.188 3.479 -2.504 1.00 0.00 C ATOM 629 CG ASN A 42 2.308 4.588 -3.047 1.00 0.00 C ATOM 630 OD1 ASN A 42 1.083 4.468 -3.072 1.00 0.00 O ATOM 631 ND2 ASN A 42 2.930 5.676 -3.486 1.00 0.00 N ATOM 0 H ASN A 42 4.180 1.540 -1.338 1.00 0.00 H new ATOM 0 HA ASN A 42 3.178 4.036 -0.428 1.00 0.00 H new ATOM 0 HB2 ASN A 42 4.235 3.762 -2.615 1.00 0.00 H new ATOM 0 HB3 ASN A 42 3.037 2.576 -3.096 1.00 0.00 H new ATOM 0 HD21 ASN A 42 2.390 6.455 -3.863 1.00 0.00 H new ATOM 0 HD22 ASN A 42 3.948 5.733 -3.446 1.00 0.00 H new ATOM 638 N PRO A 43 0.669 3.950 -0.440 1.00 0.00 N ATOM 639 CA PRO A 43 -0.776 3.854 -0.212 1.00 0.00 C ATOM 640 C PRO A 43 -1.557 3.670 -1.509 1.00 0.00 C ATOM 641 O PRO A 43 -2.381 2.763 -1.626 1.00 0.00 O ATOM 642 CB PRO A 43 -1.123 5.196 0.436 1.00 0.00 C ATOM 643 CG PRO A 43 -0.064 6.131 -0.039 1.00 0.00 C ATOM 644 CD PRO A 43 1.184 5.305 -0.181 1.00 0.00 C ATOM 0 HA PRO A 43 -1.035 2.990 0.400 1.00 0.00 H new ATOM 0 HB2 PRO A 43 -2.114 5.536 0.136 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -1.127 5.121 1.523 1.00 0.00 H new ATOM 0 HG2 PRO A 43 -0.342 6.585 -0.990 1.00 0.00 H new ATOM 0 HG3 PRO A 43 0.085 6.945 0.671 1.00 0.00 H new ATOM 0 HD2 PRO A 43 1.810 5.660 -1.000 1.00 0.00 H new ATOM 0 HD3 PRO A 43 1.792 5.338 0.723 1.00 0.00 H new ATOM 652 N VAL A 44 -1.292 4.537 -2.481 1.00 0.00 N ATOM 653 CA VAL A 44 -1.969 4.469 -3.771 1.00 0.00 C ATOM 654 C VAL A 44 -1.840 3.081 -4.387 1.00 0.00 C ATOM 655 O VAL A 44 -2.769 2.584 -5.026 1.00 0.00 O ATOM 656 CB VAL A 44 -1.405 5.511 -4.756 1.00 0.00 C ATOM 657 CG1 VAL A 44 -2.035 5.342 -6.130 1.00 0.00 C ATOM 658 CG2 VAL A 44 -1.628 6.919 -4.227 1.00 0.00 C ATOM 0 H VAL A 44 -0.614 5.294 -2.400 1.00 0.00 H new ATOM 0 HA VAL A 44 -3.022 4.685 -3.588 1.00 0.00 H new ATOM 0 HB VAL A 44 -0.331 5.350 -4.853 1.00 0.00 H new ATOM 0 HG11 VAL A 44 -1.625 6.086 -6.812 1.00 0.00 H new ATOM 0 HG12 VAL A 44 -1.818 4.343 -6.509 1.00 0.00 H new ATOM 0 HG13 VAL A 44 -3.114 5.475 -6.054 1.00 0.00 H new ATOM 0 HG21 VAL A 44 -1.223 7.642 -4.935 1.00 0.00 H new ATOM 0 HG22 VAL A 44 -2.696 7.095 -4.099 1.00 0.00 H new ATOM 0 HG23 VAL A 44 -1.124 7.031 -3.267 1.00 0.00 H new ATOM 668 N LEU A 45 -0.683 2.458 -4.192 1.00 0.00 N ATOM 669 CA LEU A 45 -0.432 1.125 -4.728 1.00 0.00 C ATOM 670 C LEU A 45 -1.225 0.071 -3.962 1.00 0.00 C ATOM 671 O LEU A 45 -2.101 -0.588 -4.521 1.00 0.00 O ATOM 672 CB LEU A 45 1.062 0.801 -4.664 1.00 0.00 C ATOM 673 CG LEU A 45 1.987 1.743 -5.436 1.00 0.00 C ATOM 674 CD1 LEU A 45 3.444 1.418 -5.145 1.00 0.00 C ATOM 675 CD2 LEU A 45 1.707 1.660 -6.929 1.00 0.00 C ATOM 0 H LEU A 45 0.096 2.855 -3.667 1.00 0.00 H new ATOM 0 HA LEU A 45 -0.757 1.112 -5.768 1.00 0.00 H new ATOM 0 HB2 LEU A 45 1.369 0.800 -3.618 1.00 0.00 H new ATOM 0 HB3 LEU A 45 1.210 -0.211 -5.041 1.00 0.00 H new ATOM 0 HG LEU A 45 1.792 2.764 -5.107 1.00 0.00 H new ATOM 0 HD11 LEU A 45 4.087 2.099 -5.703 1.00 0.00 H new ATOM 0 HD12 LEU A 45 3.636 1.531 -4.078 1.00 0.00 H new ATOM 0 HD13 LEU A 45 3.655 0.392 -5.445 1.00 0.00 H new ATOM 0 HD21 LEU A 45 2.374 2.337 -7.463 1.00 0.00 H new ATOM 0 HD22 LEU A 45 1.873 0.640 -7.274 1.00 0.00 H new ATOM 0 HD23 LEU A 45 0.672 1.944 -7.121 1.00 0.00 H new ATOM 687 N GLU A 46 -0.913 -0.079 -2.678 1.00 0.00 N ATOM 688 CA GLU A 46 -1.599 -1.052 -1.835 1.00 0.00 C ATOM 689 C GLU A 46 -3.086 -1.111 -2.172 1.00 0.00 C ATOM 690 O GLU A 46 -3.616 -2.170 -2.506 1.00 0.00 O ATOM 691 CB GLU A 46 -1.412 -0.701 -0.358 1.00 0.00 C ATOM 692 CG GLU A 46 -2.279 -1.527 0.578 1.00 0.00 C ATOM 693 CD GLU A 46 -1.630 -2.842 0.965 1.00 0.00 C ATOM 694 OE1 GLU A 46 -1.010 -3.479 0.088 1.00 0.00 O ATOM 695 OE2 GLU A 46 -1.744 -3.234 2.145 1.00 0.00 O ATOM 0 H GLU A 46 -0.191 0.460 -2.200 1.00 0.00 H new ATOM 0 HA GLU A 46 -1.162 -2.032 -2.026 1.00 0.00 H new ATOM 0 HB2 GLU A 46 -0.365 -0.842 -0.089 1.00 0.00 H new ATOM 0 HB3 GLU A 46 -1.639 0.355 -0.213 1.00 0.00 H new ATOM 0 HG2 GLU A 46 -2.487 -0.950 1.479 1.00 0.00 H new ATOM 0 HG3 GLU A 46 -3.237 -1.726 0.099 1.00 0.00 H new ATOM 702 N ALA A 47 -3.753 0.035 -2.081 1.00 0.00 N ATOM 703 CA ALA A 47 -5.178 0.115 -2.376 1.00 0.00 C ATOM 704 C ALA A 47 -5.506 -0.582 -3.693 1.00 0.00 C ATOM 705 O ALA A 47 -6.225 -1.581 -3.717 1.00 0.00 O ATOM 706 CB ALA A 47 -5.627 1.568 -2.420 1.00 0.00 C ATOM 0 H ALA A 47 -3.329 0.921 -1.805 1.00 0.00 H new ATOM 0 HA ALA A 47 -5.718 -0.397 -1.580 1.00 0.00 H new ATOM 0 HB1 ALA A 47 -6.693 1.613 -2.641 1.00 0.00 H new ATOM 0 HB2 ALA A 47 -5.437 2.037 -1.455 1.00 0.00 H new ATOM 0 HB3 ALA A 47 -5.073 2.097 -3.196 1.00 0.00 H new ATOM 712 N LYS A 48 -4.974 -0.048 -4.787 1.00 0.00 N ATOM 713 CA LYS A 48 -5.209 -0.618 -6.109 1.00 0.00 C ATOM 714 C LYS A 48 -4.740 -2.068 -6.167 1.00 0.00 C ATOM 715 O LYS A 48 -5.077 -2.803 -7.095 1.00 0.00 O ATOM 716 CB LYS A 48 -4.487 0.206 -7.178 1.00 0.00 C ATOM 717 CG LYS A 48 -3.093 -0.304 -7.500 1.00 0.00 C ATOM 718 CD LYS A 48 -2.169 0.827 -7.921 1.00 0.00 C ATOM 719 CE LYS A 48 -2.479 1.304 -9.331 1.00 0.00 C ATOM 720 NZ LYS A 48 -1.801 0.468 -10.361 1.00 0.00 N ATOM 0 H LYS A 48 -4.377 0.779 -4.785 1.00 0.00 H new ATOM 0 HA LYS A 48 -6.281 -0.593 -6.303 1.00 0.00 H new ATOM 0 HB2 LYS A 48 -5.084 0.206 -8.090 1.00 0.00 H new ATOM 0 HB3 LYS A 48 -4.418 1.241 -6.842 1.00 0.00 H new ATOM 0 HG2 LYS A 48 -2.678 -0.808 -6.627 1.00 0.00 H new ATOM 0 HG3 LYS A 48 -3.151 -1.044 -8.298 1.00 0.00 H new ATOM 0 HD2 LYS A 48 -2.269 1.659 -7.224 1.00 0.00 H new ATOM 0 HD3 LYS A 48 -1.133 0.491 -7.869 1.00 0.00 H new ATOM 0 HE2 LYS A 48 -3.556 1.279 -9.494 1.00 0.00 H new ATOM 0 HE3 LYS A 48 -2.164 2.342 -9.441 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 -2.037 0.825 -11.309 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 -0.771 0.512 -10.221 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 -2.120 -0.518 -10.273 1.00 0.00 H new ATOM 734 N ARG A 49 -3.962 -2.474 -5.168 1.00 0.00 N ATOM 735 CA ARG A 49 -3.448 -3.837 -5.106 1.00 0.00 C ATOM 736 C ARG A 49 -4.401 -4.743 -4.333 1.00 0.00 C ATOM 737 O ARG A 49 -4.489 -5.942 -4.600 1.00 0.00 O ATOM 738 CB ARG A 49 -2.066 -3.854 -4.450 1.00 0.00 C ATOM 739 CG ARG A 49 -1.396 -5.218 -4.476 1.00 0.00 C ATOM 740 CD ARG A 49 0.042 -5.141 -3.987 1.00 0.00 C ATOM 741 NE ARG A 49 0.852 -6.247 -4.492 1.00 0.00 N ATOM 742 CZ ARG A 49 1.167 -6.401 -5.773 1.00 0.00 C ATOM 743 NH1 ARG A 49 0.744 -5.524 -6.674 1.00 0.00 N ATOM 744 NH2 ARG A 49 1.908 -7.433 -6.156 1.00 0.00 N ATOM 0 H ARG A 49 -3.674 -1.879 -4.391 1.00 0.00 H new ATOM 0 HA ARG A 49 -3.364 -4.213 -6.125 1.00 0.00 H new ATOM 0 HB2 ARG A 49 -1.424 -3.134 -4.957 1.00 0.00 H new ATOM 0 HB3 ARG A 49 -2.160 -3.525 -3.415 1.00 0.00 H new ATOM 0 HG2 ARG A 49 -1.957 -5.912 -3.851 1.00 0.00 H new ATOM 0 HG3 ARG A 49 -1.416 -5.615 -5.491 1.00 0.00 H new ATOM 0 HD2 ARG A 49 0.482 -4.195 -4.303 1.00 0.00 H new ATOM 0 HD3 ARG A 49 0.055 -5.150 -2.897 1.00 0.00 H new ATOM 0 HE ARG A 49 1.194 -6.938 -3.825 1.00 0.00 H new ATOM 0 HH11 ARG A 49 0.175 -4.729 -6.384 1.00 0.00 H new ATOM 0 HH12 ARG A 49 0.988 -5.645 -7.657 1.00 0.00 H new ATOM 0 HH21 ARG A 49 2.236 -8.109 -5.466 1.00 0.00 H new ATOM 0 HH22 ARG A 49 2.149 -7.550 -7.140 1.00 0.00 H new ATOM 758 N LYS A 50 -5.114 -4.163 -3.374 1.00 0.00 N ATOM 759 CA LYS A 50 -6.062 -4.916 -2.562 1.00 0.00 C ATOM 760 C LYS A 50 -7.468 -4.828 -3.145 1.00 0.00 C ATOM 761 O LYS A 50 -8.392 -5.486 -2.666 1.00 0.00 O ATOM 762 CB LYS A 50 -6.060 -4.394 -1.123 1.00 0.00 C ATOM 763 CG LYS A 50 -6.347 -2.906 -1.016 1.00 0.00 C ATOM 764 CD LYS A 50 -6.547 -2.479 0.428 1.00 0.00 C ATOM 765 CE LYS A 50 -7.508 -1.305 0.534 1.00 0.00 C ATOM 766 NZ LYS A 50 -7.587 -0.777 1.925 1.00 0.00 N ATOM 0 H LYS A 50 -5.053 -3.172 -3.140 1.00 0.00 H new ATOM 0 HA LYS A 50 -5.753 -5.961 -2.563 1.00 0.00 H new ATOM 0 HB2 LYS A 50 -6.805 -4.942 -0.546 1.00 0.00 H new ATOM 0 HB3 LYS A 50 -5.090 -4.602 -0.671 1.00 0.00 H new ATOM 0 HG2 LYS A 50 -5.522 -2.343 -1.452 1.00 0.00 H new ATOM 0 HG3 LYS A 50 -7.238 -2.664 -1.595 1.00 0.00 H new ATOM 0 HD2 LYS A 50 -6.932 -3.319 1.007 1.00 0.00 H new ATOM 0 HD3 LYS A 50 -5.586 -2.205 0.864 1.00 0.00 H new ATOM 0 HE2 LYS A 50 -7.186 -0.510 -0.139 1.00 0.00 H new ATOM 0 HE3 LYS A 50 -8.500 -1.617 0.207 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 -8.252 0.022 1.956 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 -7.919 -1.528 2.563 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 -6.646 -0.456 2.228 1.00 0.00 H new