USER MOD reduce.3.24.130724 H: found=0, std=0, add=325, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 332 hydrogens (4 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 NoAdj-H: B 210 SEP H2 : B 210 SEP N : B 209 ILE C :(H bumps) USER MOD NoAdj-H: B 210 SEP H : B 210 SEP N : B 209 ILE C :(H bumps) USER MOD Set 1.1: A 13 LYS NZ :NH3+ 178:sc= 0.176 (180deg=0.166) USER MOD Set 1.2: A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 MET CE :methyl 160:sc= -0.219 (180deg=-0.842) USER MOD Single : A 16 SER OG : rot -79:sc= 1.22 USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 ASN : amide:sc= -4.37! C(o=-4.4!,f=-14!) USER MOD Single : A 27 HIS : no HD1:sc= -2.57! C(o=-2.6!,f=-2.8!) USER MOD Single : A 29 THR OG1 : rot 180:sc= 0 USER MOD Single : A 30 ASN : amide:sc= -0.292 X(o=-0.29,f=-0.03) USER MOD Single : A 32 SER OG : rot 180:sc= -0.481 USER MOD Single : A 33 GLN : amide:sc= -1.78 K(o=-1.8,f=-8.9!) USER MOD Single : A 38 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 7 6.644 11.703 -1.618 1.00 15.00 N ATOM 2 CA LEU A 7 6.492 10.352 -1.040 1.00 15.00 C ATOM 3 C LEU A 7 7.857 9.718 -0.799 1.00 15.00 C ATOM 4 O LEU A 7 8.672 9.617 -1.719 1.00 15.00 O ATOM 5 CB LEU A 7 5.670 9.467 -1.981 1.00 15.00 C ATOM 6 CG LEU A 7 5.320 8.084 -1.430 1.00 15.00 C ATOM 7 CD1 LEU A 7 4.362 8.200 -0.254 1.00 15.00 C ATOM 8 CD2 LEU A 7 4.727 7.216 -2.525 1.00 15.00 C ATOM 0 HA LEU A 7 5.973 10.441 -0.086 1.00 15.00 H new ATOM 0 HB2 LEU A 7 4.745 9.987 -2.228 1.00 15.00 H new ATOM 0 HB3 LEU A 7 6.223 9.341 -2.912 1.00 15.00 H new ATOM 0 HG LEU A 7 6.235 7.611 -1.073 1.00 15.00 H new ATOM 0 HD11 LEU A 7 4.126 7.205 0.123 1.00 15.00 H new ATOM 0 HD12 LEU A 7 4.827 8.787 0.538 1.00 15.00 H new ATOM 0 HD13 LEU A 7 3.445 8.692 -0.579 1.00 15.00 H new ATOM 0 HD21 LEU A 7 4.483 6.234 -2.119 1.00 15.00 H new ATOM 0 HD22 LEU A 7 3.822 7.685 -2.911 1.00 15.00 H new ATOM 0 HD23 LEU A 7 5.450 7.105 -3.333 1.00 15.00 H new ATOM 22 N PRO A 8 8.128 9.295 0.448 1.00 15.00 N ATOM 23 CA PRO A 8 9.378 8.612 0.803 1.00 15.00 C ATOM 24 C PRO A 8 9.620 7.366 -0.049 1.00 15.00 C ATOM 25 O PRO A 8 8.722 6.538 -0.220 1.00 15.00 O ATOM 26 CB PRO A 8 9.169 8.220 2.269 1.00 15.00 C ATOM 27 CG PRO A 8 8.147 9.176 2.777 1.00 15.00 C ATOM 28 CD PRO A 8 7.242 9.462 1.613 1.00 15.00 C ATOM 0 HA PRO A 8 10.248 9.247 0.637 1.00 15.00 H new ATOM 0 HB2 PRO A 8 8.825 7.189 2.358 1.00 15.00 H new ATOM 0 HB3 PRO A 8 10.097 8.296 2.835 1.00 15.00 H new ATOM 0 HG2 PRO A 8 7.590 8.747 3.610 1.00 15.00 H new ATOM 0 HG3 PRO A 8 8.614 10.090 3.143 1.00 15.00 H new ATOM 0 HD2 PRO A 8 6.399 8.772 1.580 1.00 15.00 H new ATOM 0 HD3 PRO A 8 6.828 10.469 1.663 1.00 15.00 H new ATOM 36 N PRO A 9 10.849 7.217 -0.577 1.00 15.00 N ATOM 37 CA PRO A 9 11.245 6.087 -1.433 1.00 15.00 C ATOM 38 C PRO A 9 10.887 4.720 -0.847 1.00 15.00 C ATOM 39 O PRO A 9 10.690 3.754 -1.581 1.00 15.00 O ATOM 40 CB PRO A 9 12.760 6.236 -1.550 1.00 15.00 C ATOM 41 CG PRO A 9 13.008 7.690 -1.357 1.00 15.00 C ATOM 42 CD PRO A 9 11.965 8.166 -0.382 1.00 15.00 C ATOM 0 HA PRO A 9 10.719 6.117 -2.387 1.00 15.00 H new ATOM 0 HB2 PRO A 9 13.277 5.642 -0.796 1.00 15.00 H new ATOM 0 HB3 PRO A 9 13.118 5.898 -2.522 1.00 15.00 H new ATOM 0 HG2 PRO A 9 14.012 7.866 -0.971 1.00 15.00 H new ATOM 0 HG3 PRO A 9 12.932 8.227 -2.302 1.00 15.00 H new ATOM 0 HD2 PRO A 9 12.335 8.145 0.643 1.00 15.00 H new ATOM 0 HD3 PRO A 9 11.660 9.192 -0.590 1.00 15.00 H new ATOM 50 N GLY A 10 10.864 4.640 0.483 1.00 15.00 N ATOM 51 CA GLY A 10 10.556 3.391 1.164 1.00 15.00 C ATOM 52 C GLY A 10 9.160 2.858 0.864 1.00 15.00 C ATOM 53 O GLY A 10 8.831 1.733 1.249 1.00 15.00 O ATOM 0 H GLY A 10 11.055 5.425 1.106 1.00 15.00 H new ATOM 0 HA2 GLY A 10 11.292 2.640 0.877 1.00 15.00 H new ATOM 0 HA3 GLY A 10 10.655 3.540 2.239 1.00 15.00 H new ATOM 57 N TRP A 11 8.335 3.666 0.207 1.00 15.00 N ATOM 58 CA TRP A 11 7.001 3.236 -0.195 1.00 15.00 C ATOM 59 C TRP A 11 7.044 2.606 -1.588 1.00 15.00 C ATOM 60 O TRP A 11 7.388 3.259 -2.572 1.00 15.00 O ATOM 61 CB TRP A 11 6.017 4.412 -0.167 1.00 15.00 C ATOM 62 CG TRP A 11 5.693 4.895 1.218 1.00 15.00 C ATOM 63 CD1 TRP A 11 6.450 5.709 2.006 1.00 15.00 C ATOM 64 CD2 TRP A 11 4.520 4.588 1.978 1.00 15.00 C ATOM 65 NE1 TRP A 11 5.822 5.932 3.204 1.00 15.00 N ATOM 66 CE2 TRP A 11 4.635 5.255 3.213 1.00 15.00 C ATOM 67 CE3 TRP A 11 3.385 3.814 1.740 1.00 15.00 C ATOM 68 CZ2 TRP A 11 3.658 5.173 4.200 1.00 15.00 C ATOM 69 CZ3 TRP A 11 2.418 3.732 2.721 1.00 15.00 C ATOM 70 CH2 TRP A 11 2.560 4.408 3.938 1.00 15.00 C ATOM 0 H TRP A 11 8.567 4.623 -0.059 1.00 15.00 H new ATOM 0 HA TRP A 11 6.653 2.487 0.516 1.00 15.00 H new ATOM 0 HB2 TRP A 11 6.435 5.238 -0.742 1.00 15.00 H new ATOM 0 HB3 TRP A 11 5.094 4.114 -0.664 1.00 15.00 H new ATOM 0 HD1 TRP A 11 7.409 6.120 1.726 1.00 15.00 H new ATOM 0 HE1 TRP A 11 6.182 6.509 3.964 1.00 15.00 H new ATOM 0 HE3 TRP A 11 3.265 3.288 0.804 1.00 15.00 H new ATOM 0 HZ2 TRP A 11 3.765 5.696 5.139 1.00 15.00 H new ATOM 0 HZ3 TRP A 11 1.535 3.135 2.546 1.00 15.00 H new ATOM 0 HH2 TRP A 11 1.784 4.322 4.685 1.00 15.00 H new ATOM 81 N GLU A 12 6.701 1.331 -1.643 1.00 15.00 N ATOM 82 CA GLU A 12 6.732 0.552 -2.875 1.00 15.00 C ATOM 83 C GLU A 12 5.353 0.518 -3.512 1.00 15.00 C ATOM 84 O GLU A 12 4.337 0.554 -2.820 1.00 15.00 O ATOM 85 CB GLU A 12 7.166 -0.885 -2.578 1.00 15.00 C ATOM 86 CG GLU A 12 8.384 -0.998 -1.676 1.00 15.00 C ATOM 87 CD GLU A 12 9.660 -0.472 -2.306 1.00 15.00 C ATOM 88 OE1 GLU A 12 9.619 0.010 -3.459 1.00 15.00 O ATOM 89 OE2 GLU A 12 10.716 -0.546 -1.640 1.00 15.00 O1- ATOM 0 H GLU A 12 6.390 0.800 -0.829 1.00 15.00 H new ATOM 0 HA GLU A 12 7.441 1.022 -3.556 1.00 15.00 H new ATOM 0 HB2 GLU A 12 6.334 -1.414 -2.113 1.00 15.00 H new ATOM 0 HB3 GLU A 12 7.379 -1.390 -3.520 1.00 15.00 H new ATOM 0 HG2 GLU A 12 8.193 -0.451 -0.752 1.00 15.00 H new ATOM 0 HG3 GLU A 12 8.528 -2.044 -1.404 1.00 15.00 H new ATOM 96 N LYS A 13 5.312 0.417 -4.824 1.00 15.00 N ATOM 97 CA LYS A 13 4.048 0.306 -5.524 1.00 15.00 C ATOM 98 C LYS A 13 3.690 -1.156 -5.748 1.00 15.00 C ATOM 99 O LYS A 13 4.258 -1.832 -6.606 1.00 15.00 O ATOM 100 CB LYS A 13 4.093 1.071 -6.841 1.00 15.00 C ATOM 101 CG LYS A 13 4.222 2.567 -6.638 1.00 15.00 C ATOM 102 CD LYS A 13 2.989 3.314 -7.115 1.00 15.00 C ATOM 103 CE LYS A 13 1.698 2.721 -6.580 1.00 15.00 C ATOM 104 NZ LYS A 13 0.511 3.453 -7.096 1.00 15.00 N1+ ATOM 0 H LYS A 13 6.135 0.409 -5.426 1.00 15.00 H new ATOM 0 HA LYS A 13 3.269 0.753 -4.906 1.00 15.00 H new ATOM 0 HB2 LYS A 13 4.934 0.714 -7.436 1.00 15.00 H new ATOM 0 HB3 LYS A 13 3.188 0.861 -7.410 1.00 15.00 H new ATOM 0 HG2 LYS A 13 4.387 2.777 -5.581 1.00 15.00 H new ATOM 0 HG3 LYS A 13 5.097 2.932 -7.175 1.00 15.00 H new ATOM 0 HD2 LYS A 13 3.060 4.357 -6.806 1.00 15.00 H new ATOM 0 HD3 LYS A 13 2.963 3.305 -8.205 1.00 15.00 H new ATOM 0 HE2 LYS A 13 1.632 1.671 -6.865 1.00 15.00 H new ATOM 0 HE3 LYS A 13 1.704 2.756 -5.491 1.00 15.00 H new ATOM 0 HZ1 LYS A 13 -0.356 3.003 -6.740 1.00 15.00 H new ATOM 0 HZ2 LYS A 13 0.546 4.441 -6.774 1.00 15.00 H new ATOM 0 HZ3 LYS A 13 0.512 3.427 -8.136 1.00 15.00 H new ATOM 118 N ARG A 14 2.763 -1.640 -4.943 1.00 15.00 N ATOM 119 CA ARG A 14 2.361 -3.032 -4.979 1.00 15.00 C ATOM 120 C ARG A 14 0.873 -3.126 -5.298 1.00 15.00 C ATOM 121 O ARG A 14 0.103 -2.231 -4.957 1.00 15.00 O ATOM 122 CB ARG A 14 2.691 -3.702 -3.637 1.00 15.00 C ATOM 123 CG ARG A 14 2.296 -5.172 -3.559 1.00 15.00 C ATOM 124 CD ARG A 14 2.992 -6.006 -4.627 1.00 15.00 C ATOM 125 NE ARG A 14 4.418 -6.201 -4.355 1.00 15.00 N ATOM 126 CZ ARG A 14 5.376 -6.111 -5.281 1.00 15.00 C ATOM 127 NH1 ARG A 14 5.077 -5.740 -6.520 1.00 15.00 N1+ ATOM 128 NH2 ARG A 14 6.631 -6.394 -4.965 1.00 15.00 N ATOM 0 H ARG A 14 2.269 -1.080 -4.248 1.00 15.00 H new ATOM 0 HA ARG A 14 2.910 -3.557 -5.761 1.00 15.00 H new ATOM 0 HB2 ARG A 14 3.762 -3.615 -3.454 1.00 15.00 H new ATOM 0 HB3 ARG A 14 2.186 -3.159 -2.838 1.00 15.00 H new ATOM 0 HG2 ARG A 14 2.546 -5.563 -2.573 1.00 15.00 H new ATOM 0 HG3 ARG A 14 1.216 -5.264 -3.674 1.00 15.00 H new ATOM 0 HD2 ARG A 14 2.504 -6.978 -4.698 1.00 15.00 H new ATOM 0 HD3 ARG A 14 2.875 -5.519 -5.595 1.00 15.00 H new ATOM 0 HE ARG A 14 4.697 -6.419 -3.398 1.00 15.00 H new ATOM 0 HH11 ARG A 14 4.112 -5.522 -6.768 1.00 15.00 H new ATOM 0 HH12 ARG A 14 5.812 -5.673 -7.224 1.00 15.00 H new ATOM 0 HH21 ARG A 14 6.865 -6.681 -4.015 1.00 15.00 H new ATOM 0 HH22 ARG A 14 7.363 -6.325 -5.672 1.00 15.00 H new ATOM 142 N MET A 15 0.468 -4.206 -5.947 1.00 15.00 N ATOM 143 CA MET A 15 -0.920 -4.368 -6.346 1.00 15.00 C ATOM 144 C MET A 15 -1.723 -5.064 -5.249 1.00 15.00 C ATOM 145 O MET A 15 -1.325 -6.101 -4.713 1.00 15.00 O ATOM 146 CB MET A 15 -1.012 -5.158 -7.658 1.00 15.00 C ATOM 147 CG MET A 15 -0.400 -6.548 -7.593 1.00 15.00 C ATOM 148 SD MET A 15 -0.510 -7.431 -9.163 1.00 15.00 S ATOM 149 CE MET A 15 0.420 -6.336 -10.236 1.00 15.00 C ATOM 0 H MET A 15 1.078 -4.981 -6.208 1.00 15.00 H new ATOM 0 HA MET A 15 -1.346 -3.377 -6.505 1.00 15.00 H new ATOM 0 HB2 MET A 15 -2.060 -5.248 -7.942 1.00 15.00 H new ATOM 0 HB3 MET A 15 -0.516 -4.591 -8.446 1.00 15.00 H new ATOM 0 HG2 MET A 15 0.646 -6.466 -7.299 1.00 15.00 H new ATOM 0 HG3 MET A 15 -0.904 -7.127 -6.819 1.00 15.00 H new ATOM 0 HE1 MET A 15 0.747 -6.884 -11.120 1.00 15.00 H new ATOM 0 HE2 MET A 15 -0.212 -5.501 -10.539 1.00 15.00 H new ATOM 0 HE3 MET A 15 1.291 -5.957 -9.702 1.00 15.00 H new ATOM 159 N SER A 16 -2.853 -4.462 -4.920 1.00 15.00 N ATOM 160 CA SER A 16 -3.755 -4.989 -3.918 1.00 15.00 C ATOM 161 C SER A 16 -4.762 -5.918 -4.569 1.00 15.00 C ATOM 162 O SER A 16 -5.397 -5.559 -5.569 1.00 15.00 O ATOM 163 CB SER A 16 -4.470 -3.846 -3.211 1.00 15.00 C ATOM 164 OG SER A 16 -5.050 -2.952 -4.143 1.00 15.00 O ATOM 0 H SER A 16 -3.169 -3.590 -5.344 1.00 15.00 H new ATOM 0 HA SER A 16 -3.183 -5.552 -3.181 1.00 15.00 H new ATOM 0 HB2 SER A 16 -5.244 -4.247 -2.557 1.00 15.00 H new ATOM 0 HB3 SER A 16 -3.764 -3.308 -2.578 1.00 15.00 H new ATOM 0 HG SER A 16 -4.359 -2.353 -4.495 1.00 15.00 H new ATOM 170 N ARG A 17 -4.923 -7.087 -3.968 1.00 15.00 N ATOM 171 CA ARG A 17 -5.667 -8.183 -4.565 1.00 15.00 C ATOM 172 C ARG A 17 -7.170 -7.919 -4.632 1.00 15.00 C ATOM 173 O ARG A 17 -7.865 -8.493 -5.466 1.00 15.00 O ATOM 174 CB ARG A 17 -5.420 -9.449 -3.759 1.00 15.00 C ATOM 175 CG ARG A 17 -5.858 -10.708 -4.473 1.00 15.00 C ATOM 176 CD ARG A 17 -5.717 -11.941 -3.601 1.00 15.00 C ATOM 177 NE ARG A 17 -6.070 -13.155 -4.333 1.00 15.00 N ATOM 178 CZ ARG A 17 -7.167 -13.873 -4.105 1.00 15.00 C ATOM 179 NH1 ARG A 17 -8.004 -13.522 -3.135 1.00 15.00 N1+ ATOM 180 NH2 ARG A 17 -7.423 -14.945 -4.847 1.00 15.00 N ATOM 0 H ARG A 17 -4.539 -7.302 -3.048 1.00 15.00 H new ATOM 0 HA ARG A 17 -5.313 -8.291 -5.590 1.00 15.00 H new ATOM 0 HB2 ARG A 17 -4.357 -9.522 -3.527 1.00 15.00 H new ATOM 0 HB3 ARG A 17 -5.949 -9.376 -2.809 1.00 15.00 H new ATOM 0 HG2 ARG A 17 -6.897 -10.603 -4.786 1.00 15.00 H new ATOM 0 HG3 ARG A 17 -5.264 -10.836 -5.378 1.00 15.00 H new ATOM 0 HD2 ARG A 17 -4.692 -12.018 -3.240 1.00 15.00 H new ATOM 0 HD3 ARG A 17 -6.357 -11.844 -2.724 1.00 15.00 H new ATOM 0 HE ARG A 17 -5.435 -13.473 -5.066 1.00 15.00 H new ATOM 0 HH11 ARG A 17 -7.806 -12.701 -2.563 1.00 15.00 H new ATOM 0 HH12 ARG A 17 -8.844 -14.074 -2.962 1.00 15.00 H new ATOM 0 HH21 ARG A 17 -6.779 -15.217 -5.590 1.00 15.00 H new ATOM 0 HH22 ARG A 17 -8.263 -15.496 -4.674 1.00 15.00 H new ATOM 194 N SER A 18 -7.672 -7.076 -3.746 1.00 15.00 N ATOM 195 CA SER A 18 -9.106 -6.868 -3.636 1.00 15.00 C ATOM 196 C SER A 18 -9.657 -6.124 -4.854 1.00 15.00 C ATOM 197 O SER A 18 -10.350 -6.707 -5.686 1.00 15.00 O ATOM 198 CB SER A 18 -9.411 -6.113 -2.345 1.00 15.00 C ATOM 199 OG SER A 18 -8.796 -6.751 -1.235 1.00 15.00 O ATOM 0 H SER A 18 -7.111 -6.527 -3.095 1.00 15.00 H new ATOM 0 HA SER A 18 -9.601 -7.839 -3.606 1.00 15.00 H new ATOM 0 HB2 SER A 18 -9.054 -5.086 -2.425 1.00 15.00 H new ATOM 0 HB3 SER A 18 -10.489 -6.064 -2.192 1.00 15.00 H new ATOM 0 HG SER A 18 -9.001 -6.253 -0.416 1.00 15.00 H new ATOM 205 N SER A 19 -9.323 -4.847 -4.975 1.00 15.00 N ATOM 206 CA SER A 19 -9.828 -4.036 -6.072 1.00 15.00 C ATOM 207 C SER A 19 -8.901 -4.089 -7.287 1.00 15.00 C ATOM 208 O SER A 19 -9.250 -3.602 -8.365 1.00 15.00 O ATOM 209 CB SER A 19 -10.008 -2.595 -5.604 1.00 15.00 C ATOM 210 OG SER A 19 -10.732 -2.548 -4.388 1.00 15.00 O ATOM 0 H SER A 19 -8.707 -4.352 -4.330 1.00 15.00 H new ATOM 0 HA SER A 19 -10.792 -4.442 -6.379 1.00 15.00 H new ATOM 0 HB2 SER A 19 -9.033 -2.127 -5.470 1.00 15.00 H new ATOM 0 HB3 SER A 19 -10.534 -2.023 -6.368 1.00 15.00 H new ATOM 0 HG SER A 19 -10.835 -1.616 -4.104 1.00 15.00 H new ATOM 216 N GLY A 20 -7.716 -4.666 -7.114 1.00 15.00 N ATOM 217 CA GLY A 20 -6.729 -4.654 -8.177 1.00 15.00 C ATOM 218 C GLY A 20 -6.160 -3.267 -8.367 1.00 15.00 C ATOM 219 O GLY A 20 -6.131 -2.737 -9.476 1.00 15.00 O ATOM 0 H GLY A 20 -7.423 -5.140 -6.260 1.00 15.00 H new ATOM 0 HA2 GLY A 20 -5.926 -5.352 -7.941 1.00 15.00 H new ATOM 0 HA3 GLY A 20 -7.185 -4.995 -9.106 1.00 15.00 H new ATOM 223 N ARG A 21 -5.724 -2.676 -7.268 1.00 15.00 N ATOM 224 CA ARG A 21 -5.301 -1.274 -7.251 1.00 15.00 C ATOM 225 C ARG A 21 -3.870 -1.148 -6.756 1.00 15.00 C ATOM 226 O ARG A 21 -3.424 -1.934 -5.930 1.00 15.00 O ATOM 227 CB ARG A 21 -6.234 -0.434 -6.369 1.00 15.00 C ATOM 228 CG ARG A 21 -7.639 -0.241 -6.932 1.00 15.00 C ATOM 229 CD ARG A 21 -7.642 0.566 -8.229 1.00 15.00 C ATOM 230 NE ARG A 21 -7.126 -0.200 -9.366 1.00 15.00 N ATOM 231 CZ ARG A 21 -6.998 0.277 -10.605 1.00 15.00 C ATOM 232 NH1 ARG A 21 -7.346 1.526 -10.892 1.00 15.00 N1+ ATOM 233 NH2 ARG A 21 -6.521 -0.510 -11.562 1.00 15.00 N ATOM 0 H ARG A 21 -5.651 -3.145 -6.365 1.00 15.00 H new ATOM 0 HA ARG A 21 -5.353 -0.898 -8.273 1.00 15.00 H new ATOM 0 HB2 ARG A 21 -6.311 -0.908 -5.390 1.00 15.00 H new ATOM 0 HB3 ARG A 21 -5.781 0.545 -6.214 1.00 15.00 H new ATOM 0 HG2 ARG A 21 -8.092 -1.216 -7.113 1.00 15.00 H new ATOM 0 HG3 ARG A 21 -8.258 0.265 -6.191 1.00 15.00 H new ATOM 0 HD2 ARG A 21 -8.658 0.894 -8.447 1.00 15.00 H new ATOM 0 HD3 ARG A 21 -7.039 1.464 -8.096 1.00 15.00 H new ATOM 0 HE ARG A 21 -6.845 -1.166 -9.198 1.00 15.00 H new ATOM 0 HH11 ARG A 21 -7.716 2.133 -10.161 1.00 15.00 H new ATOM 0 HH12 ARG A 21 -7.243 1.878 -11.844 1.00 15.00 H new ATOM 0 HH21 ARG A 21 -6.256 -1.471 -11.347 1.00 15.00 H new ATOM 0 HH22 ARG A 21 -6.420 -0.153 -12.512 1.00 15.00 H new ATOM 247 N VAL A 22 -3.163 -0.134 -7.219 1.00 15.00 N ATOM 248 CA VAL A 22 -1.760 0.019 -6.866 1.00 15.00 C ATOM 249 C VAL A 22 -1.608 0.833 -5.593 1.00 15.00 C ATOM 250 O VAL A 22 -1.513 2.062 -5.615 1.00 15.00 O ATOM 251 CB VAL A 22 -0.947 0.687 -7.994 1.00 15.00 C ATOM 252 CG1 VAL A 22 -0.428 -0.360 -8.969 1.00 15.00 C ATOM 253 CG2 VAL A 22 -1.794 1.718 -8.731 1.00 15.00 C ATOM 0 H VAL A 22 -3.531 0.591 -7.835 1.00 15.00 H new ATOM 0 HA VAL A 22 -1.368 -0.986 -6.708 1.00 15.00 H new ATOM 0 HB VAL A 22 -0.096 1.197 -7.543 1.00 15.00 H new ATOM 0 HG11 VAL A 22 0.143 0.129 -9.758 1.00 15.00 H new ATOM 0 HG12 VAL A 22 0.214 -1.064 -8.439 1.00 15.00 H new ATOM 0 HG13 VAL A 22 -1.269 -0.896 -9.409 1.00 15.00 H new ATOM 0 HG21 VAL A 22 -1.201 2.177 -9.522 1.00 15.00 H new ATOM 0 HG22 VAL A 22 -2.665 1.229 -9.167 1.00 15.00 H new ATOM 0 HG23 VAL A 22 -2.122 2.487 -8.031 1.00 15.00 H new ATOM 263 N TYR A 23 -1.587 0.109 -4.486 1.00 15.00 N ATOM 264 CA TYR A 23 -1.474 0.694 -3.165 1.00 15.00 C ATOM 265 C TYR A 23 -0.006 0.810 -2.789 1.00 15.00 C ATOM 266 O TYR A 23 0.829 0.015 -3.232 1.00 15.00 O ATOM 267 CB TYR A 23 -2.223 -0.145 -2.116 1.00 15.00 C ATOM 268 CG TYR A 23 -1.482 -1.384 -1.656 1.00 15.00 C ATOM 269 CD1 TYR A 23 -1.495 -2.551 -2.403 1.00 15.00 C ATOM 270 CD2 TYR A 23 -0.763 -1.377 -0.467 1.00 15.00 C ATOM 271 CE1 TYR A 23 -0.816 -3.678 -1.980 1.00 15.00 C ATOM 272 CE2 TYR A 23 -0.083 -2.498 -0.039 1.00 15.00 C ATOM 273 CZ TYR A 23 -0.112 -3.647 -0.797 1.00 15.00 C ATOM 274 OH TYR A 23 0.564 -4.767 -0.371 1.00 15.00 O ATOM 0 H TYR A 23 -1.649 -0.909 -4.482 1.00 15.00 H new ATOM 0 HA TYR A 23 -1.929 1.684 -3.185 1.00 15.00 H new ATOM 0 HB2 TYR A 23 -2.430 0.482 -1.249 1.00 15.00 H new ATOM 0 HB3 TYR A 23 -3.186 -0.445 -2.530 1.00 15.00 H new ATOM 0 HD1 TYR A 23 -2.045 -2.580 -3.332 1.00 15.00 H new ATOM 0 HD2 TYR A 23 -0.736 -0.479 0.132 1.00 15.00 H new ATOM 0 HE1 TYR A 23 -0.837 -4.579 -2.575 1.00 15.00 H new ATOM 0 HE2 TYR A 23 0.471 -2.475 0.888 1.00 15.00 H new ATOM 0 HH TYR A 23 1.009 -4.576 0.481 1.00 15.00 H new ATOM 284 N TYR A 24 0.306 1.791 -1.976 1.00 15.00 N ATOM 285 CA TYR A 24 1.674 2.031 -1.583 1.00 15.00 C ATOM 286 C TYR A 24 1.995 1.230 -0.321 1.00 15.00 C ATOM 287 O TYR A 24 1.440 1.477 0.749 1.00 15.00 O ATOM 288 CB TYR A 24 1.890 3.524 -1.340 1.00 15.00 C ATOM 289 CG TYR A 24 1.628 4.373 -2.562 1.00 15.00 C ATOM 290 CD1 TYR A 24 2.645 4.657 -3.460 1.00 15.00 C ATOM 291 CD2 TYR A 24 0.364 4.892 -2.818 1.00 15.00 C ATOM 292 CE1 TYR A 24 2.414 5.434 -4.574 1.00 15.00 C ATOM 293 CE2 TYR A 24 0.125 5.668 -3.934 1.00 15.00 C ATOM 294 CZ TYR A 24 1.154 5.937 -4.806 1.00 15.00 C ATOM 295 OH TYR A 24 0.923 6.696 -5.927 1.00 15.00 O ATOM 0 H TYR A 24 -0.372 2.438 -1.573 1.00 15.00 H new ATOM 0 HA TYR A 24 2.343 1.709 -2.381 1.00 15.00 H new ATOM 0 HB2 TYR A 24 1.236 3.852 -0.532 1.00 15.00 H new ATOM 0 HB3 TYR A 24 2.915 3.686 -1.007 1.00 15.00 H new ATOM 0 HD1 TYR A 24 3.635 4.263 -3.283 1.00 15.00 H new ATOM 0 HD2 TYR A 24 -0.444 4.685 -2.132 1.00 15.00 H new ATOM 0 HE1 TYR A 24 3.218 5.648 -5.262 1.00 15.00 H new ATOM 0 HE2 TYR A 24 -0.863 6.061 -4.121 1.00 15.00 H new ATOM 0 HH TYR A 24 -0.016 6.974 -5.946 1.00 15.00 H new ATOM 305 N PHE A 25 2.855 0.233 -0.474 1.00 15.00 N ATOM 306 CA PHE A 25 3.280 -0.602 0.641 1.00 15.00 C ATOM 307 C PHE A 25 4.618 -0.112 1.179 1.00 15.00 C ATOM 308 O PHE A 25 5.616 -0.105 0.471 1.00 15.00 O ATOM 309 CB PHE A 25 3.396 -2.077 0.211 1.00 15.00 C ATOM 310 CG PHE A 25 4.254 -2.893 1.140 1.00 15.00 C ATOM 311 CD1 PHE A 25 3.727 -3.477 2.282 1.00 15.00 C ATOM 312 CD2 PHE A 25 5.610 -3.032 0.888 1.00 15.00 C ATOM 313 CE1 PHE A 25 4.540 -4.182 3.148 1.00 15.00 C ATOM 314 CE2 PHE A 25 6.422 -3.722 1.754 1.00 15.00 C ATOM 315 CZ PHE A 25 5.894 -4.296 2.884 1.00 15.00 C ATOM 0 H PHE A 25 3.276 -0.019 -1.368 1.00 15.00 H new ATOM 0 HA PHE A 25 2.528 -0.531 1.427 1.00 15.00 H new ATOM 0 HB2 PHE A 25 2.399 -2.516 0.165 1.00 15.00 H new ATOM 0 HB3 PHE A 25 3.812 -2.125 -0.795 1.00 15.00 H new ATOM 0 HD1 PHE A 25 2.673 -3.380 2.496 1.00 15.00 H new ATOM 0 HD2 PHE A 25 6.034 -2.591 -0.002 1.00 15.00 H new ATOM 0 HE1 PHE A 25 4.120 -4.643 4.030 1.00 15.00 H new ATOM 0 HE2 PHE A 25 7.478 -3.813 1.546 1.00 15.00 H new ATOM 0 HZ PHE A 25 6.534 -4.836 3.566 1.00 15.00 H new ATOM 325 N ASN A 26 4.646 0.279 2.433 1.00 15.00 N ATOM 326 CA ASN A 26 5.876 0.754 3.042 1.00 15.00 C ATOM 327 C ASN A 26 6.408 -0.270 4.036 1.00 15.00 C ATOM 328 O ASN A 26 5.655 -0.795 4.845 1.00 15.00 O ATOM 329 CB ASN A 26 5.625 2.080 3.745 1.00 15.00 C ATOM 330 CG ASN A 26 6.830 2.564 4.503 1.00 15.00 C ATOM 331 OD1 ASN A 26 7.030 2.199 5.652 1.00 15.00 O ATOM 332 ND2 ASN A 26 7.641 3.389 3.864 1.00 15.00 N ATOM 0 H ASN A 26 3.836 0.279 3.053 1.00 15.00 H new ATOM 0 HA ASN A 26 6.621 0.898 2.260 1.00 15.00 H new ATOM 0 HB2 ASN A 26 5.337 2.830 3.008 1.00 15.00 H new ATOM 0 HB3 ASN A 26 4.786 1.971 4.433 1.00 15.00 H new ATOM 0 HD21 ASN A 26 8.474 3.748 4.330 1.00 15.00 H new ATOM 0 HD22 ASN A 26 7.434 3.667 2.905 1.00 15.00 H new ATOM 339 N HIS A 27 7.709 -0.537 3.995 1.00 15.00 N ATOM 340 CA HIS A 27 8.301 -1.513 4.912 1.00 15.00 C ATOM 341 C HIS A 27 9.232 -0.867 5.935 1.00 15.00 C ATOM 342 O HIS A 27 9.859 -1.570 6.723 1.00 15.00 O ATOM 343 CB HIS A 27 9.037 -2.636 4.167 1.00 15.00 C ATOM 344 CG HIS A 27 9.728 -2.214 2.911 1.00 15.00 C ATOM 345 ND1 HIS A 27 10.905 -1.502 2.884 1.00 15.00 N ATOM 346 CD2 HIS A 27 9.378 -2.411 1.624 1.00 15.00 C ATOM 347 CE1 HIS A 27 11.248 -1.274 1.630 1.00 15.00 C ATOM 348 NE2 HIS A 27 10.339 -1.814 0.842 1.00 15.00 N ATOM 0 H HIS A 27 8.367 -0.101 3.349 1.00 15.00 H new ATOM 0 HA HIS A 27 7.462 -1.952 5.452 1.00 15.00 H new ATOM 0 HB2 HIS A 27 9.774 -3.075 4.839 1.00 15.00 H new ATOM 0 HB3 HIS A 27 8.320 -3.420 3.924 1.00 15.00 H new ATOM 0 HD2 HIS A 27 8.505 -2.940 1.272 1.00 15.00 H new ATOM 0 HE1 HIS A 27 12.126 -0.736 1.304 1.00 15.00 H new ATOM 0 HE2 HIS A 27 10.347 -1.793 -0.178 1.00 15.00 H new ATOM 357 N ILE A 28 9.319 0.460 5.954 1.00 15.00 N ATOM 358 CA ILE A 28 10.077 1.117 7.014 1.00 15.00 C ATOM 359 C ILE A 28 9.194 1.223 8.256 1.00 15.00 C ATOM 360 O ILE A 28 9.644 0.991 9.378 1.00 15.00 O ATOM 361 CB ILE A 28 10.652 2.508 6.615 1.00 15.00 C ATOM 362 CG1 ILE A 28 9.556 3.556 6.390 1.00 15.00 C ATOM 363 CG2 ILE A 28 11.511 2.375 5.364 1.00 15.00 C ATOM 364 CD1 ILE A 28 10.087 4.961 6.195 1.00 15.00 C ATOM 0 H ILE A 28 8.889 1.085 5.272 1.00 15.00 H new ATOM 0 HA ILE A 28 10.953 0.501 7.218 1.00 15.00 H new ATOM 0 HB ILE A 28 11.262 2.856 7.449 1.00 15.00 H new ATOM 0 HG12 ILE A 28 8.970 3.274 5.515 1.00 15.00 H new ATOM 0 HG13 ILE A 28 8.878 3.549 7.243 1.00 15.00 H new ATOM 0 HG21 ILE A 28 11.910 3.352 5.091 1.00 15.00 H new ATOM 0 HG22 ILE A 28 12.335 1.689 5.560 1.00 15.00 H new ATOM 0 HG23 ILE A 28 10.904 1.989 4.545 1.00 15.00 H new ATOM 0 HD11 ILE A 28 9.254 5.647 6.042 1.00 15.00 H new ATOM 0 HD12 ILE A 28 10.648 5.264 7.079 1.00 15.00 H new ATOM 0 HD13 ILE A 28 10.742 4.985 5.324 1.00 15.00 H new ATOM 376 N THR A 29 7.929 1.560 8.034 1.00 15.00 N ATOM 377 CA THR A 29 6.910 1.488 9.066 1.00 15.00 C ATOM 378 C THR A 29 6.251 0.104 9.045 1.00 15.00 C ATOM 379 O THR A 29 5.683 -0.342 10.046 1.00 15.00 O ATOM 380 CB THR A 29 5.831 2.570 8.849 1.00 15.00 C ATOM 381 OG1 THR A 29 6.448 3.805 8.459 1.00 15.00 O ATOM 382 CG2 THR A 29 5.014 2.792 10.115 1.00 15.00 C ATOM 0 H THR A 29 7.584 1.890 7.133 1.00 15.00 H new ATOM 0 HA THR A 29 7.387 1.658 10.031 1.00 15.00 H new ATOM 0 HB THR A 29 5.163 2.225 8.060 1.00 15.00 H new ATOM 0 HG1 THR A 29 5.757 4.487 8.321 1.00 15.00 H new ATOM 0 HG21 THR A 29 4.262 3.559 9.933 1.00 15.00 H new ATOM 0 HG22 THR A 29 4.522 1.862 10.398 1.00 15.00 H new ATOM 0 HG23 THR A 29 5.673 3.114 10.921 1.00 15.00 H new ATOM 390 N ASN A 30 6.348 -0.557 7.876 1.00 15.00 N ATOM 391 CA ASN A 30 5.733 -1.876 7.627 1.00 15.00 C ATOM 392 C ASN A 30 4.215 -1.721 7.466 1.00 15.00 C ATOM 393 O ASN A 30 3.447 -2.661 7.667 1.00 15.00 O ATOM 394 CB ASN A 30 6.073 -2.865 8.755 1.00 15.00 C ATOM 395 CG ASN A 30 5.938 -4.319 8.329 1.00 15.00 C ATOM 396 OD1 ASN A 30 6.883 -4.908 7.801 1.00 15.00 O ATOM 397 ND2 ASN A 30 4.777 -4.910 8.563 1.00 15.00 N ATOM 0 H ASN A 30 6.858 -0.189 7.073 1.00 15.00 H new ATOM 0 HA ASN A 30 6.141 -2.284 6.702 1.00 15.00 H new ATOM 0 HB2 ASN A 30 7.093 -2.684 9.094 1.00 15.00 H new ATOM 0 HB3 ASN A 30 5.417 -2.678 9.605 1.00 15.00 H new ATOM 0 HD21 ASN A 30 4.641 -5.887 8.304 1.00 15.00 H new ATOM 0 HD22 ASN A 30 4.019 -4.388 9.002 1.00 15.00 H new ATOM 404 N ALA A 31 3.800 -0.533 7.042 1.00 15.00 N ATOM 405 CA ALA A 31 2.386 -0.231 6.856 1.00 15.00 C ATOM 406 C ALA A 31 1.982 -0.353 5.388 1.00 15.00 C ATOM 407 O ALA A 31 2.699 0.099 4.491 1.00 15.00 O ATOM 408 CB ALA A 31 2.075 1.165 7.374 1.00 15.00 C ATOM 0 H ALA A 31 4.427 0.241 6.820 1.00 15.00 H new ATOM 0 HA ALA A 31 1.808 -0.959 7.425 1.00 15.00 H new ATOM 0 HB1 ALA A 31 1.016 1.379 7.230 1.00 15.00 H new ATOM 0 HB2 ALA A 31 2.315 1.221 8.436 1.00 15.00 H new ATOM 0 HB3 ALA A 31 2.671 1.897 6.828 1.00 15.00 H new ATOM 414 N SER A 32 0.833 -0.966 5.155 1.00 15.00 N ATOM 415 CA SER A 32 0.301 -1.140 3.812 1.00 15.00 C ATOM 416 C SER A 32 -0.875 -0.186 3.580 1.00 15.00 C ATOM 417 O SER A 32 -1.914 -0.308 4.230 1.00 15.00 O ATOM 418 CB SER A 32 -0.136 -2.596 3.635 1.00 15.00 C ATOM 419 OG SER A 32 0.963 -3.479 3.797 1.00 15.00 O ATOM 0 H SER A 32 0.243 -1.357 5.890 1.00 15.00 H new ATOM 0 HA SER A 32 1.071 -0.906 3.077 1.00 15.00 H new ATOM 0 HB2 SER A 32 -0.912 -2.838 4.362 1.00 15.00 H new ATOM 0 HB3 SER A 32 -0.573 -2.731 2.646 1.00 15.00 H new ATOM 0 HG SER A 32 0.660 -4.404 3.681 1.00 15.00 H new ATOM 425 N GLN A 33 -0.712 0.765 2.660 1.00 15.00 N ATOM 426 CA GLN A 33 -1.691 1.839 2.497 1.00 15.00 C ATOM 427 C GLN A 33 -2.271 1.905 1.087 1.00 15.00 C ATOM 428 O GLN A 33 -1.543 2.034 0.106 1.00 15.00 O ATOM 429 CB GLN A 33 -1.047 3.183 2.834 1.00 15.00 C ATOM 430 CG GLN A 33 -0.643 3.320 4.295 1.00 15.00 C ATOM 431 CD GLN A 33 -1.830 3.390 5.241 1.00 15.00 C ATOM 432 OE1 GLN A 33 -2.895 2.835 4.977 1.00 15.00 O ATOM 433 NE2 GLN A 33 -1.648 4.076 6.359 1.00 15.00 N ATOM 0 H GLN A 33 0.082 0.814 2.021 1.00 15.00 H new ATOM 0 HA GLN A 33 -2.512 1.621 3.180 1.00 15.00 H new ATOM 0 HB2 GLN A 33 -0.165 3.320 2.208 1.00 15.00 H new ATOM 0 HB3 GLN A 33 -1.744 3.983 2.583 1.00 15.00 H new ATOM 0 HG2 GLN A 33 -0.015 2.473 4.572 1.00 15.00 H new ATOM 0 HG3 GLN A 33 -0.038 4.218 4.415 1.00 15.00 H new ATOM 0 HE21 GLN A 33 -0.750 4.523 6.543 1.00 15.00 H new ATOM 0 HE22 GLN A 33 -2.406 4.158 7.036 1.00 15.00 H new ATOM 442 N TRP A 34 -3.593 1.832 1.004 1.00 15.00 N ATOM 443 CA TRP A 34 -4.310 2.074 -0.247 1.00 15.00 C ATOM 444 C TRP A 34 -4.440 3.563 -0.473 1.00 15.00 C ATOM 445 O TRP A 34 -4.034 4.102 -1.503 1.00 15.00 O ATOM 446 CB TRP A 34 -5.720 1.496 -0.177 1.00 15.00 C ATOM 447 CG TRP A 34 -5.781 0.013 -0.132 1.00 15.00 C ATOM 448 CD1 TRP A 34 -5.196 -0.789 0.791 1.00 15.00 C ATOM 449 CD2 TRP A 34 -6.501 -0.851 -1.022 1.00 15.00 C ATOM 450 NE1 TRP A 34 -5.501 -2.090 0.530 1.00 15.00 N ATOM 451 CE2 TRP A 34 -6.299 -2.158 -0.567 1.00 15.00 C ATOM 452 CE3 TRP A 34 -7.298 -0.652 -2.155 1.00 15.00 C ATOM 453 CZ2 TRP A 34 -6.854 -3.263 -1.184 1.00 15.00 C ATOM 454 CZ3 TRP A 34 -7.854 -1.758 -2.778 1.00 15.00 C ATOM 455 CH2 TRP A 34 -7.630 -3.052 -2.287 1.00 15.00 C ATOM 0 H TRP A 34 -4.197 1.605 1.794 1.00 15.00 H new ATOM 0 HA TRP A 34 -3.752 1.601 -1.055 1.00 15.00 H new ATOM 0 HB2 TRP A 34 -6.217 1.894 0.708 1.00 15.00 H new ATOM 0 HB3 TRP A 34 -6.284 1.843 -1.043 1.00 15.00 H new ATOM 0 HD1 TRP A 34 -4.581 -0.447 1.610 1.00 15.00 H new ATOM 0 HE1 TRP A 34 -5.180 -2.890 1.074 1.00 15.00 H new ATOM 0 HE3 TRP A 34 -7.476 0.343 -2.536 1.00 15.00 H new ATOM 0 HZ2 TRP A 34 -6.680 -4.260 -0.806 1.00 15.00 H new ATOM 0 HZ3 TRP A 34 -8.469 -1.621 -3.655 1.00 15.00 H new ATOM 0 HH2 TRP A 34 -8.079 -3.896 -2.790 1.00 15.00 H new ATOM 466 N GLU A 35 -5.033 4.205 0.518 1.00 15.00 N ATOM 467 CA GLU A 35 -5.294 5.623 0.478 1.00 15.00 C ATOM 468 C GLU A 35 -3.960 6.368 0.632 1.00 15.00 C ATOM 469 O GLU A 35 -2.995 5.802 1.149 1.00 15.00 O ATOM 470 CB GLU A 35 -6.332 5.950 1.571 1.00 15.00 C ATOM 471 CG GLU A 35 -5.772 6.544 2.856 1.00 15.00 C ATOM 472 CD GLU A 35 -5.918 8.055 2.907 1.00 15.00 C ATOM 473 OE1 GLU A 35 -6.996 8.565 2.534 1.00 15.00 O ATOM 474 OE2 GLU A 35 -4.967 8.740 3.327 1.00 15.00 O1- ATOM 0 H GLU A 35 -5.347 3.750 1.375 1.00 15.00 H new ATOM 0 HA GLU A 35 -5.721 5.947 -0.471 1.00 15.00 H new ATOM 0 HB2 GLU A 35 -7.061 6.647 1.157 1.00 15.00 H new ATOM 0 HB3 GLU A 35 -6.871 5.036 1.820 1.00 15.00 H new ATOM 0 HG2 GLU A 35 -6.285 6.103 3.711 1.00 15.00 H new ATOM 0 HG3 GLU A 35 -4.718 6.280 2.946 1.00 15.00 H new ATOM 481 N ARG A 36 -3.909 7.628 0.208 1.00 15.00 N ATOM 482 CA ARG A 36 -2.628 8.306 -0.014 1.00 15.00 C ATOM 483 C ARG A 36 -1.884 8.590 1.293 1.00 15.00 C ATOM 484 O ARG A 36 -2.350 9.352 2.135 1.00 15.00 O ATOM 485 CB ARG A 36 -2.842 9.611 -0.784 1.00 15.00 C ATOM 486 CG ARG A 36 -1.553 10.242 -1.293 1.00 15.00 C ATOM 487 CD ARG A 36 -1.828 11.557 -2.006 1.00 15.00 C ATOM 488 NE ARG A 36 -0.641 12.102 -2.668 1.00 15.00 N ATOM 489 CZ ARG A 36 -0.678 12.777 -3.820 1.00 15.00 C ATOM 490 NH1 ARG A 36 -1.843 13.021 -4.415 1.00 15.00 N1+ ATOM 491 NH2 ARG A 36 0.447 13.231 -4.362 1.00 15.00 N ATOM 0 H ARG A 36 -4.731 8.199 0.012 1.00 15.00 H new ATOM 0 HA ARG A 36 -2.009 7.630 -0.604 1.00 15.00 H new ATOM 0 HB2 ARG A 36 -3.501 9.419 -1.631 1.00 15.00 H new ATOM 0 HB3 ARG A 36 -3.354 10.324 -0.138 1.00 15.00 H new ATOM 0 HG2 ARG A 36 -0.874 10.413 -0.457 1.00 15.00 H new ATOM 0 HG3 ARG A 36 -1.052 9.554 -1.974 1.00 15.00 H new ATOM 0 HD2 ARG A 36 -2.614 11.407 -2.746 1.00 15.00 H new ATOM 0 HD3 ARG A 36 -2.203 12.284 -1.286 1.00 15.00 H new ATOM 0 HE ARG A 36 0.266 11.958 -2.224 1.00 15.00 H new ATOM 0 HH11 ARG A 36 -2.711 12.692 -3.991 1.00 15.00 H new ATOM 0 HH12 ARG A 36 -1.868 13.537 -5.295 1.00 15.00 H new ATOM 0 HH21 ARG A 36 1.340 13.064 -3.898 1.00 15.00 H new ATOM 0 HH22 ARG A 36 0.418 13.746 -5.242 1.00 15.00 H new ATOM 505 N PRO A 37 -0.692 7.978 1.445 1.00 15.00 N ATOM 506 CA PRO A 37 0.146 8.100 2.650 1.00 15.00 C ATOM 507 C PRO A 37 0.398 9.549 3.067 1.00 15.00 C ATOM 508 O PRO A 37 0.154 9.929 4.211 1.00 15.00 O ATOM 509 CB PRO A 37 1.464 7.448 2.223 1.00 15.00 C ATOM 510 CG PRO A 37 1.075 6.472 1.174 1.00 15.00 C ATOM 511 CD PRO A 37 -0.075 7.094 0.439 1.00 15.00 C ATOM 0 HA PRO A 37 -0.333 7.640 3.514 1.00 15.00 H new ATOM 0 HB2 PRO A 37 2.165 8.187 1.836 1.00 15.00 H new ATOM 0 HB3 PRO A 37 1.953 6.954 3.063 1.00 15.00 H new ATOM 0 HG2 PRO A 37 1.907 6.272 0.499 1.00 15.00 H new ATOM 0 HG3 PRO A 37 0.786 5.518 1.616 1.00 15.00 H new ATOM 0 HD2 PRO A 37 0.262 7.654 -0.433 1.00 15.00 H new ATOM 0 HD3 PRO A 37 -0.777 6.341 0.082 1.00 15.00 H new ATOM 519 N SER A 38 0.891 10.345 2.131 1.00 15.00 N ATOM 520 CA SER A 38 1.223 11.733 2.399 1.00 15.00 C ATOM 521 C SER A 38 1.054 12.554 1.122 1.00 15.00 C ATOM 522 O SER A 38 -0.061 12.941 0.769 1.00 15.00 O ATOM 523 CB SER A 38 2.661 11.829 2.936 1.00 15.00 C ATOM 524 OG SER A 38 3.036 13.167 3.218 1.00 15.00 O ATOM 0 H SER A 38 1.071 10.049 1.172 1.00 15.00 H new ATOM 0 HA SER A 38 0.551 12.135 3.157 1.00 15.00 H new ATOM 0 HB2 SER A 38 2.750 11.229 3.842 1.00 15.00 H new ATOM 0 HB3 SER A 38 3.350 11.406 2.205 1.00 15.00 H new ATOM 0 HG SER A 38 3.955 13.184 3.558 1.00 15.00 H new ATOM 530 N GLY A 39 2.145 12.759 0.403 1.00 15.00 N ATOM 531 CA GLY A 39 2.086 13.467 -0.851 1.00 15.00 C ATOM 532 C GLY A 39 3.013 12.846 -1.866 1.00 15.00 C ATOM 533 O GLY A 39 2.713 12.906 -3.073 1.00 15.00 O ATOM 534 OXT GLY A 39 4.043 12.284 -1.453 1.00 15.00 O ATOM 0 H GLY A 39 3.077 12.443 0.671 1.00 15.00 H new ATOM 0 HA2 GLY A 39 1.065 13.456 -1.231 1.00 15.00 H new ATOM 0 HA3 GLY A 39 2.357 14.511 -0.696 1.00 15.00 H new TER 538 GLY A 39 ATOM 539 N ARG B 208 -2.308 -11.646 -2.233 1.00 15.00 N ATOM 540 CA ARG B 208 -2.147 -12.664 -1.167 1.00 15.00 C ATOM 541 C ARG B 208 -2.141 -11.976 0.185 1.00 15.00 C ATOM 542 O ARG B 208 -2.817 -12.407 1.119 1.00 15.00 O ATOM 543 CB ARG B 208 -0.853 -13.461 -1.362 1.00 15.00 C ATOM 544 CG ARG B 208 -0.671 -14.598 -0.368 1.00 15.00 C ATOM 545 CD ARG B 208 -1.771 -15.638 -0.505 1.00 15.00 C ATOM 546 NE ARG B 208 -1.815 -16.215 -1.848 1.00 15.00 N ATOM 547 CZ ARG B 208 -2.927 -16.661 -2.434 1.00 15.00 C ATOM 548 NH1 ARG B 208 -4.090 -16.606 -1.799 1.00 15.00 N1+ ATOM 549 NH2 ARG B 208 -2.876 -17.164 -3.658 1.00 15.00 N ATOM 0 HA ARG B 208 -2.982 -13.363 -1.218 1.00 15.00 H new ATOM 0 HB2 ARG B 208 -0.839 -13.870 -2.372 1.00 15.00 H new ATOM 0 HB3 ARG B 208 -0.004 -12.782 -1.281 1.00 15.00 H new ATOM 0 HG2 ARG B 208 0.299 -15.070 -0.526 1.00 15.00 H new ATOM 0 HG3 ARG B 208 -0.670 -14.199 0.646 1.00 15.00 H new ATOM 0 HD2 ARG B 208 -1.613 -16.431 0.225 1.00 15.00 H new ATOM 0 HD3 ARG B 208 -2.733 -15.180 -0.275 1.00 15.00 H new ATOM 0 HE ARG B 208 -0.941 -16.280 -2.369 1.00 15.00 H new ATOM 0 HH11 ARG B 208 -4.138 -16.221 -0.856 1.00 15.00 H new ATOM 0 HH12 ARG B 208 -4.936 -16.949 -2.254 1.00 15.00 H new ATOM 0 HH21 ARG B 208 -1.986 -17.211 -4.154 1.00 15.00 H new ATOM 0 HH22 ARG B 208 -3.727 -17.505 -4.105 1.00 15.00 H new ATOM 565 N ILE B 209 -1.351 -10.919 0.293 1.00 15.00 N ATOM 566 CA ILE B 209 -1.433 -10.036 1.436 1.00 15.00 C ATOM 567 C ILE B 209 -2.083 -8.744 0.990 1.00 15.00 C ATOM 568 O ILE B 209 -1.403 -7.836 0.509 1.00 15.00 O ATOM 569 CB ILE B 209 -0.049 -9.712 2.053 1.00 15.00 C ATOM 570 CG1 ILE B 209 0.771 -10.993 2.231 1.00 15.00 C ATOM 571 CG2 ILE B 209 -0.231 -9.008 3.393 1.00 15.00 C ATOM 572 CD1 ILE B 209 2.164 -10.750 2.771 1.00 15.00 C ATOM 0 H ILE B 209 -0.648 -10.656 -0.398 1.00 15.00 H new ATOM 0 HA ILE B 209 -2.016 -10.543 2.205 1.00 15.00 H new ATOM 0 HB ILE B 209 0.492 -9.050 1.376 1.00 15.00 H new ATOM 0 HG12 ILE B 209 0.240 -11.663 2.907 1.00 15.00 H new ATOM 0 HG13 ILE B 209 0.846 -11.503 1.270 1.00 15.00 H new ATOM 0 HG21 ILE B 209 0.746 -8.783 3.821 1.00 15.00 H new ATOM 0 HG22 ILE B 209 -0.784 -8.081 3.245 1.00 15.00 H new ATOM 0 HG23 ILE B 209 -0.785 -9.656 4.072 1.00 15.00 H new ATOM 0 HD11 ILE B 209 2.686 -11.701 2.871 1.00 15.00 H new ATOM 0 HD12 ILE B 209 2.713 -10.105 2.085 1.00 15.00 H new ATOM 0 HD13 ILE B 209 2.097 -10.268 3.747 1.00 15.00 H new HETATM 584 N SEP B 210 -3.398 -8.677 1.077 1.00 15.00 N HETATM 585 CA SEP B 210 -4.074 -7.458 0.726 1.00 15.00 C HETATM 586 CB SEP B 210 -5.014 -7.593 -0.436 1.00 15.00 C HETATM 587 OG SEP B 210 -6.035 -8.549 -0.196 1.00 15.00 O HETATM 588 C SEP B 210 -4.771 -6.816 1.904 1.00 15.00 C HETATM 589 O SEP B 210 -5.523 -7.423 2.668 1.00 15.00 O HETATM 590 P SEP B 210 -5.772 -10.160 -0.256 1.00 15.00 P HETATM 591 O1P SEP B 210 -6.945 -10.812 -0.852 1.00 15.00 O HETATM 592 O2P SEP B 210 -5.560 -10.646 1.112 1.00 15.00 O HETATM 593 O3P SEP B 210 -4.575 -10.422 -1.067 1.00 15.00 O HETATM 0 HB3 SEP B 210 -5.468 -6.625 -0.647 1.00 15.00 H new HETATM 0 HB2 SEP B 210 -4.451 -7.881 -1.324 1.00 15.00 H new HETATM 0 HA SEP B 210 -3.274 -6.792 0.403 1.00 15.00 H new ATOM 598 N PRO B 211 -4.496 -5.538 1.982 1.00 15.00 N ATOM 599 CA PRO B 211 -4.947 -4.602 3.016 1.00 15.00 C ATOM 600 C PRO B 211 -6.384 -4.164 2.893 1.00 15.00 C ATOM 601 O PRO B 211 -6.949 -3.996 1.815 1.00 15.00 O ATOM 602 CB PRO B 211 -4.060 -3.379 2.761 1.00 15.00 C ATOM 603 CG PRO B 211 -3.011 -3.812 1.798 1.00 15.00 C ATOM 604 CD PRO B 211 -3.658 -4.885 0.994 1.00 15.00 C ATOM 0 HA PRO B 211 -4.878 -5.067 4.000 1.00 15.00 H new ATOM 0 HB2 PRO B 211 -4.644 -2.554 2.353 1.00 15.00 H new ATOM 0 HB3 PRO B 211 -3.612 -3.024 3.689 1.00 15.00 H new ATOM 0 HG2 PRO B 211 -2.687 -2.985 1.167 1.00 15.00 H new ATOM 0 HG3 PRO B 211 -2.127 -4.183 2.316 1.00 15.00 H new ATOM 0 HD2 PRO B 211 -4.242 -4.480 0.167 1.00 15.00 H new ATOM 0 HD3 PRO B 211 -2.927 -5.569 0.563 1.00 15.00 H new ATOM 612 N PRO B 212 -6.957 -4.009 4.053 1.00 15.00 N ATOM 613 CA PRO B 212 -8.135 -3.174 4.300 1.00 15.00 C ATOM 614 C PRO B 212 -7.770 -1.679 4.211 1.00 15.00 C ATOM 615 O PRO B 212 -6.776 -1.253 4.802 1.00 15.00 O ATOM 616 CB PRO B 212 -8.488 -3.542 5.745 1.00 15.00 C ATOM 617 CG PRO B 212 -7.189 -3.997 6.336 1.00 15.00 C ATOM 618 CD PRO B 212 -6.474 -4.695 5.252 1.00 15.00 C ATOM 0 HA PRO B 212 -8.943 -3.333 3.586 1.00 15.00 H new ATOM 0 HB2 PRO B 212 -8.894 -2.687 6.286 1.00 15.00 H new ATOM 0 HB3 PRO B 212 -9.240 -4.330 5.783 1.00 15.00 H new ATOM 0 HG2 PRO B 212 -6.610 -3.150 6.704 1.00 15.00 H new ATOM 0 HG3 PRO B 212 -7.357 -4.661 7.184 1.00 15.00 H new ATOM 0 HD2 PRO B 212 -5.393 -4.609 5.359 1.00 15.00 H new ATOM 0 HD3 PRO B 212 -6.709 -5.759 5.232 1.00 15.00 H new ATOM 626 N LEU B 213 -8.550 -0.880 3.478 1.00 15.00 N ATOM 627 CA LEU B 213 -8.262 0.557 3.374 1.00 15.00 C ATOM 628 C LEU B 213 -8.564 1.248 4.683 1.00 15.00 C ATOM 629 O LEU B 213 -9.441 0.840 5.449 1.00 15.00 O ATOM 630 CB LEU B 213 -9.023 1.265 2.234 1.00 15.00 C ATOM 631 CG LEU B 213 -8.866 0.630 0.864 1.00 15.00 C ATOM 632 CD1 LEU B 213 -9.677 -0.655 0.741 1.00 15.00 C ATOM 633 CD2 LEU B 213 -9.260 1.611 -0.227 1.00 15.00 C ATOM 0 H LEU B 213 -9.369 -1.193 2.957 1.00 15.00 H new ATOM 0 HA LEU B 213 -7.201 0.631 3.137 1.00 15.00 H new ATOM 0 HB2 LEU B 213 -10.083 1.290 2.486 1.00 15.00 H new ATOM 0 HB3 LEU B 213 -8.684 2.299 2.179 1.00 15.00 H new ATOM 0 HG LEU B 213 -7.814 0.370 0.742 1.00 15.00 H new ATOM 0 HD11 LEU B 213 -9.538 -1.079 -0.254 1.00 15.00 H new ATOM 0 HD12 LEU B 213 -9.340 -1.371 1.491 1.00 15.00 H new ATOM 0 HD13 LEU B 213 -10.733 -0.435 0.898 1.00 15.00 H new ATOM 0 HD21 LEU B 213 -9.141 1.138 -1.202 1.00 15.00 H new ATOM 0 HD22 LEU B 213 -10.300 1.907 -0.092 1.00 15.00 H new ATOM 0 HD23 LEU B 213 -8.622 2.493 -0.171 1.00 15.00 H new ATOM 645 N PRO B 214 -7.818 2.315 4.917 1.00 15.00 N ATOM 646 CA PRO B 214 -7.926 3.168 6.110 1.00 15.00 C ATOM 647 C PRO B 214 -9.332 3.737 6.325 1.00 15.00 C ATOM 648 O PRO B 214 -9.611 4.342 7.357 1.00 15.00 O ATOM 649 CB PRO B 214 -6.933 4.298 5.830 1.00 15.00 C ATOM 650 CG PRO B 214 -5.979 3.741 4.826 1.00 15.00 C ATOM 651 CD PRO B 214 -6.764 2.759 4.002 1.00 15.00 C ATOM 0 HA PRO B 214 -7.718 2.604 7.019 1.00 15.00 H new ATOM 0 HB2 PRO B 214 -7.441 5.181 5.443 1.00 15.00 H new ATOM 0 HB3 PRO B 214 -6.415 4.601 6.740 1.00 15.00 H new ATOM 0 HG2 PRO B 214 -5.566 4.532 4.200 1.00 15.00 H new ATOM 0 HG3 PRO B 214 -5.138 3.252 5.318 1.00 15.00 H new ATOM 0 HD2 PRO B 214 -7.178 3.225 3.108 1.00 15.00 H new ATOM 0 HD3 PRO B 214 -6.144 1.927 3.669 1.00 15.00 H new ATOM 659 N PHE B 215 -10.197 3.571 5.333 1.00 15.00 N ATOM 660 CA PHE B 215 -11.575 4.025 5.435 1.00 15.00 C ATOM 661 C PHE B 215 -12.428 2.951 6.092 1.00 15.00 C ATOM 662 O PHE B 215 -12.576 2.978 7.330 1.00 15.00 O ATOM 663 CB PHE B 215 -12.139 4.346 4.053 1.00 15.00 C ATOM 664 CG PHE B 215 -11.343 5.358 3.288 1.00 15.00 C ATOM 665 CD1 PHE B 215 -11.624 6.708 3.405 1.00 15.00 C ATOM 666 CD2 PHE B 215 -10.322 4.958 2.442 1.00 15.00 C ATOM 667 CE1 PHE B 215 -10.900 7.642 2.692 1.00 15.00 C ATOM 668 CE2 PHE B 215 -9.597 5.887 1.727 1.00 15.00 C ATOM 669 CZ PHE B 215 -9.886 7.230 1.852 1.00 15.00 C ATOM 670 OXT PHE B 215 -12.935 2.074 5.368 1.00 15.00 O ATOM 0 H PHE B 215 -9.966 3.123 4.446 1.00 15.00 H new ATOM 0 HA PHE B 215 -11.594 4.929 6.043 1.00 15.00 H new ATOM 0 HB2 PHE B 215 -12.192 3.426 3.471 1.00 15.00 H new ATOM 0 HB3 PHE B 215 -13.160 4.711 4.165 1.00 15.00 H new ATOM 0 HD1 PHE B 215 -12.418 7.034 4.061 1.00 15.00 H new ATOM 0 HD2 PHE B 215 -10.092 3.908 2.342 1.00 15.00 H new ATOM 0 HE1 PHE B 215 -11.127 8.693 2.791 1.00 15.00 H new ATOM 0 HE2 PHE B 215 -8.803 5.564 1.070 1.00 15.00 H new ATOM 0 HZ PHE B 215 -9.319 7.959 1.292 1.00 15.00 H new TER 680 PHE B 215