USER MOD reduce.3.24.130724 H: found=0, std=0, add=407, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 407 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 21 TYR OH : rot 180:sc= -0.0333 USER MOD Set 1.2: A 32 HIS : no HD1:sc= -0.303 K(o=-0.34,f=0.39) USER MOD Set 2.1: A 16 SER OG : rot -109:sc= 0.468 USER MOD Set 2.2: A 33 TYR OH : rot 150:sc= -0.0127 USER MOD Single : A 12 LYS NZ :NH3+ -164:sc=-0.00263 (180deg=-0.163) USER MOD Single : A 13 ASN : amide:sc= 0.147 K(o=0.15,f=-1) USER MOD Single : A 20 LYS NZ :NH3+ -167:sc=-0.00591 (180deg=-0.186) USER MOD Single : A 25 ASN : amide:sc= 0 K(o=0,f=-0.85) USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 28 LYS NZ :NH3+ 174:sc= 0 (180deg=-0.0487) USER MOD Single : A 34 LYS NZ :NH3+ 165:sc= 2.43 (180deg=2.27) USER MOD Single : A 36 ASN : amide:sc= -0.0753 K(o=-0.075,f=-5.2!) USER MOD Single : A 37 ASN : amide:sc= 0.536 K(o=0.54,f=-8.8!) USER MOD Single : A 39 THR OG1 : rot 180:sc= -0.132 USER MOD Single : A 40 SER OG : rot 180:sc= 0 USER MOD Single : A 42 MET CE :methyl 172:sc= -0.271 (180deg=-0.399) USER MOD Single : A 44 LYS NZ :NH3+ 163:sc= -0.141 (180deg=-0.483) USER MOD Single : A 49 THR OG1 : rot 180:sc= 0 USER MOD Single : A 50 MET CE :methyl 167:sc= 0 (180deg=-0.195) USER MOD Single : A 51 LYS NZ :NH3+ -168:sc= 0.448 (180deg=0.382) USER MOD ----------------------------------------------------------------- ATOM 100 N TRP A 6 -8.492 4.935 -2.304 1.00 0.00 N ATOM 101 CA TRP A 6 -8.074 3.591 -1.897 1.00 0.00 C ATOM 102 C TRP A 6 -9.236 2.868 -1.203 1.00 0.00 C ATOM 103 O TRP A 6 -10.329 3.423 -1.065 1.00 0.00 O ATOM 104 CB TRP A 6 -6.834 3.664 -0.985 1.00 0.00 C ATOM 105 CG TRP A 6 -5.551 4.031 -1.674 1.00 0.00 C ATOM 106 CD1 TRP A 6 -5.387 5.027 -2.565 1.00 0.00 C ATOM 107 CD2 TRP A 6 -4.232 3.420 -1.536 1.00 0.00 C ATOM 108 NE1 TRP A 6 -4.085 5.090 -3.001 1.00 0.00 N ATOM 109 CE2 TRP A 6 -3.319 4.113 -2.394 1.00 0.00 C ATOM 110 CE3 TRP A 6 -3.704 2.350 -0.775 1.00 0.00 C ATOM 111 CZ2 TRP A 6 -1.970 3.764 -2.491 1.00 0.00 C ATOM 112 CZ3 TRP A 6 -2.340 1.999 -0.870 1.00 0.00 C ATOM 113 CH2 TRP A 6 -1.479 2.703 -1.727 1.00 0.00 C ATOM 0 HA TRP A 6 -7.799 3.020 -2.784 1.00 0.00 H new ATOM 0 HB2 TRP A 6 -7.025 4.393 -0.197 1.00 0.00 H new ATOM 0 HB3 TRP A 6 -6.703 2.697 -0.500 1.00 0.00 H new ATOM 0 HD1 TRP A 6 -6.174 5.689 -2.894 1.00 0.00 H new ATOM 0 HE1 TRP A 6 -3.733 5.765 -3.679 1.00 0.00 H new ATOM 0 HE3 TRP A 6 -4.353 1.795 -0.113 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 -1.312 4.310 -3.151 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 -1.955 1.182 -0.278 1.00 0.00 H new ATOM 0 HH2 TRP A 6 -0.438 2.424 -1.795 1.00 0.00 H new ATOM 124 N LEU A 7 -8.995 1.621 -0.771 1.00 0.00 N ATOM 125 CA LEU A 7 -10.006 0.818 -0.099 1.00 0.00 C ATOM 126 C LEU A 7 -9.428 0.242 1.194 1.00 0.00 C ATOM 127 O LEU A 7 -8.211 0.226 1.386 1.00 0.00 O ATOM 128 CB LEU A 7 -10.483 -0.305 -1.027 1.00 0.00 C ATOM 129 CG LEU A 7 -11.131 0.280 -2.294 1.00 0.00 C ATOM 130 CD1 LEU A 7 -10.148 0.205 -3.466 1.00 0.00 C ATOM 131 CD2 LEU A 7 -12.390 -0.519 -2.638 1.00 0.00 C ATOM 0 H LEU A 7 -8.097 1.151 -0.881 1.00 0.00 H new ATOM 0 HA LEU A 7 -10.862 1.445 0.150 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -9.641 -0.939 -1.302 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -11.200 -0.937 -0.503 1.00 0.00 H new ATOM 0 HG LEU A 7 -11.394 1.322 -2.112 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -10.614 0.621 -4.359 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -9.251 0.776 -3.226 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -9.878 -0.835 -3.649 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -12.850 -0.105 -3.536 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -12.123 -1.561 -2.815 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -13.096 -0.461 -1.809 1.00 0.00 H new ATOM 143 N TRP A 8 -10.313 -0.223 2.080 1.00 0.00 N ATOM 144 CA TRP A 8 -9.919 -0.758 3.373 1.00 0.00 C ATOM 145 C TRP A 8 -8.988 -1.963 3.213 1.00 0.00 C ATOM 146 O TRP A 8 -7.983 -2.063 3.917 1.00 0.00 O ATOM 147 CB TRP A 8 -11.178 -1.139 4.168 1.00 0.00 C ATOM 148 CG TRP A 8 -11.859 -2.401 3.722 1.00 0.00 C ATOM 149 CD1 TRP A 8 -11.725 -3.604 4.308 1.00 0.00 C ATOM 150 CD2 TRP A 8 -12.778 -2.618 2.604 1.00 0.00 C ATOM 151 NE1 TRP A 8 -12.473 -4.555 3.660 1.00 0.00 N ATOM 152 CE2 TRP A 8 -13.152 -4.001 2.590 1.00 0.00 C ATOM 153 CE3 TRP A 8 -13.340 -1.797 1.596 1.00 0.00 C ATOM 154 CZ2 TRP A 8 -14.025 -4.533 1.637 1.00 0.00 C ATOM 155 CZ3 TRP A 8 -14.222 -2.332 0.632 1.00 0.00 C ATOM 156 CH2 TRP A 8 -14.562 -3.697 0.654 1.00 0.00 C ATOM 0 H TRP A 8 -11.320 -0.236 1.915 1.00 0.00 H new ATOM 0 HA TRP A 8 -9.366 0.006 3.919 1.00 0.00 H new ATOM 0 HB2 TRP A 8 -10.907 -1.243 5.219 1.00 0.00 H new ATOM 0 HB3 TRP A 8 -11.892 -0.318 4.103 1.00 0.00 H new ATOM 0 HD1 TRP A 8 -11.110 -3.796 5.175 1.00 0.00 H new ATOM 0 HE1 TRP A 8 -12.522 -5.537 3.931 1.00 0.00 H new ATOM 0 HE3 TRP A 8 -13.090 -0.747 1.564 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 -14.283 -5.582 1.660 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 -14.639 -1.688 -0.128 1.00 0.00 H new ATOM 0 HH2 TRP A 8 -15.237 -4.098 -0.088 1.00 0.00 H new ATOM 167 N GLU A 9 -9.319 -2.884 2.296 1.00 0.00 N ATOM 168 CA GLU A 9 -8.520 -4.082 2.101 1.00 0.00 C ATOM 169 C GLU A 9 -7.158 -3.726 1.504 1.00 0.00 C ATOM 170 O GLU A 9 -6.187 -4.432 1.744 1.00 0.00 O ATOM 171 CB GLU A 9 -9.289 -5.120 1.249 1.00 0.00 C ATOM 172 CG GLU A 9 -9.248 -4.795 -0.260 1.00 0.00 C ATOM 173 CD GLU A 9 -10.234 -3.700 -0.651 1.00 0.00 C ATOM 174 OE1 GLU A 9 -10.983 -3.250 0.238 1.00 0.00 O ATOM 175 OE2 GLU A 9 -10.218 -3.337 -1.849 1.00 0.00 O ATOM 0 H GLU A 9 -10.133 -2.814 1.685 1.00 0.00 H new ATOM 0 HA GLU A 9 -8.333 -4.546 3.069 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -8.863 -6.109 1.416 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -10.327 -5.160 1.580 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -8.239 -4.485 -0.534 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -9.470 -5.698 -0.829 1.00 0.00 H new ATOM 182 N GLU A 10 -7.082 -2.630 0.733 1.00 0.00 N ATOM 183 CA GLU A 10 -5.827 -2.204 0.129 1.00 0.00 C ATOM 184 C GLU A 10 -4.899 -1.661 1.217 1.00 0.00 C ATOM 185 O GLU A 10 -3.718 -2.008 1.260 1.00 0.00 O ATOM 186 CB GLU A 10 -6.091 -1.137 -0.946 1.00 0.00 C ATOM 187 CG GLU A 10 -7.001 -1.694 -2.057 1.00 0.00 C ATOM 188 CD GLU A 10 -6.225 -2.535 -3.071 1.00 0.00 C ATOM 189 OE1 GLU A 10 -5.204 -3.125 -2.674 1.00 0.00 O ATOM 190 OE2 GLU A 10 -6.680 -2.573 -4.236 1.00 0.00 O ATOM 0 H GLU A 10 -7.878 -2.029 0.518 1.00 0.00 H new ATOM 0 HA GLU A 10 -5.346 -3.056 -0.352 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -6.558 -0.263 -0.491 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -5.146 -0.806 -1.376 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -7.788 -2.302 -1.610 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -7.491 -0.867 -2.572 1.00 0.00 H new ATOM 197 N ASP A 11 -5.434 -0.817 2.106 1.00 0.00 N ATOM 198 CA ASP A 11 -4.653 -0.261 3.201 1.00 0.00 C ATOM 199 C ASP A 11 -4.178 -1.392 4.113 1.00 0.00 C ATOM 200 O ASP A 11 -3.014 -1.428 4.507 1.00 0.00 O ATOM 201 CB ASP A 11 -5.501 0.753 3.978 1.00 0.00 C ATOM 202 CG ASP A 11 -5.679 2.046 3.188 1.00 0.00 C ATOM 203 OD1 ASP A 11 -4.716 2.432 2.493 1.00 0.00 O ATOM 204 OD2 ASP A 11 -6.774 2.637 3.294 1.00 0.00 O ATOM 0 H ASP A 11 -6.406 -0.508 2.083 1.00 0.00 H new ATOM 0 HA ASP A 11 -3.778 0.256 2.807 1.00 0.00 H new ATOM 0 HB2 ASP A 11 -6.477 0.321 4.198 1.00 0.00 H new ATOM 0 HB3 ASP A 11 -5.026 0.971 4.934 1.00 0.00 H new ATOM 209 N LYS A 12 -5.079 -2.325 4.439 1.00 0.00 N ATOM 210 CA LYS A 12 -4.739 -3.473 5.267 1.00 0.00 C ATOM 211 C LYS A 12 -3.652 -4.296 4.572 1.00 0.00 C ATOM 212 O LYS A 12 -2.678 -4.713 5.205 1.00 0.00 O ATOM 213 CB LYS A 12 -6.001 -4.311 5.497 1.00 0.00 C ATOM 214 CG LYS A 12 -5.645 -5.621 6.204 1.00 0.00 C ATOM 215 CD LYS A 12 -6.931 -6.365 6.571 1.00 0.00 C ATOM 216 CE LYS A 12 -6.603 -7.792 7.023 1.00 0.00 C ATOM 217 NZ LYS A 12 -6.210 -8.638 5.880 1.00 0.00 N ATOM 0 H LYS A 12 -6.053 -2.301 4.137 1.00 0.00 H new ATOM 0 HA LYS A 12 -4.355 -3.145 6.233 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -6.716 -3.748 6.097 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -6.484 -4.524 4.543 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -5.026 -6.241 5.556 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -5.061 -5.416 7.101 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -7.453 -5.834 7.367 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -7.602 -6.392 5.713 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -5.796 -7.768 7.755 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -7.470 -8.227 7.519 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -6.257 -9.639 6.157 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -6.857 -8.468 5.084 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -5.238 -8.404 5.593 1.00 0.00 H new ATOM 231 N ASN A 13 -3.829 -4.527 3.266 1.00 0.00 N ATOM 232 CA ASN A 13 -2.881 -5.287 2.467 1.00 0.00 C ATOM 233 C ASN A 13 -1.492 -4.665 2.554 1.00 0.00 C ATOM 234 O ASN A 13 -0.502 -5.385 2.615 1.00 0.00 O ATOM 235 CB ASN A 13 -3.354 -5.310 1.008 1.00 0.00 C ATOM 236 CG ASN A 13 -4.271 -6.496 0.728 1.00 0.00 C ATOM 237 OD1 ASN A 13 -4.796 -7.121 1.650 1.00 0.00 O ATOM 238 ND2 ASN A 13 -4.462 -6.809 -0.552 1.00 0.00 N ATOM 0 H ASN A 13 -4.635 -4.189 2.740 1.00 0.00 H new ATOM 0 HA ASN A 13 -2.826 -6.306 2.850 1.00 0.00 H new ATOM 0 HB2 ASN A 13 -3.880 -4.383 0.782 1.00 0.00 H new ATOM 0 HB3 ASN A 13 -2.489 -5.355 0.346 1.00 0.00 H new ATOM 0 HD21 ASN A 13 -5.064 -7.594 -0.801 1.00 0.00 H new ATOM 0 HD22 ASN A 13 -4.007 -6.263 -1.284 1.00 0.00 H new ATOM 245 N LEU A 14 -1.421 -3.329 2.556 1.00 0.00 N ATOM 246 CA LEU A 14 -0.150 -2.624 2.620 1.00 0.00 C ATOM 247 C LEU A 14 0.629 -3.057 3.861 1.00 0.00 C ATOM 248 O LEU A 14 1.809 -3.384 3.767 1.00 0.00 O ATOM 249 CB LEU A 14 -0.409 -1.110 2.636 1.00 0.00 C ATOM 250 CG LEU A 14 0.898 -0.334 2.416 1.00 0.00 C ATOM 251 CD1 LEU A 14 1.417 -0.559 0.990 1.00 0.00 C ATOM 252 CD2 LEU A 14 0.633 1.157 2.622 1.00 0.00 C ATOM 0 H LEU A 14 -2.237 -2.718 2.514 1.00 0.00 H new ATOM 0 HA LEU A 14 0.449 -2.869 1.743 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -1.127 -0.851 1.858 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -0.853 -0.822 3.589 1.00 0.00 H new ATOM 0 HG LEU A 14 1.646 -0.687 3.126 1.00 0.00 H new ATOM 0 HD11 LEU A 14 2.344 -0.003 0.848 1.00 0.00 H new ATOM 0 HD12 LEU A 14 1.604 -1.622 0.834 1.00 0.00 H new ATOM 0 HD13 LEU A 14 0.673 -0.212 0.273 1.00 0.00 H new ATOM 0 HD21 LEU A 14 1.556 1.715 2.468 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -0.119 1.495 1.909 1.00 0.00 H new ATOM 0 HD23 LEU A 14 0.272 1.326 3.637 1.00 0.00 H new ATOM 264 N ARG A 15 -0.031 -3.058 5.025 1.00 0.00 N ATOM 265 CA ARG A 15 0.620 -3.428 6.273 1.00 0.00 C ATOM 266 C ARG A 15 1.130 -4.868 6.195 1.00 0.00 C ATOM 267 O ARG A 15 2.298 -5.125 6.475 1.00 0.00 O ATOM 268 CB ARG A 15 -0.358 -3.265 7.444 1.00 0.00 C ATOM 269 CG ARG A 15 -0.898 -1.830 7.498 1.00 0.00 C ATOM 270 CD ARG A 15 -1.667 -1.617 8.807 1.00 0.00 C ATOM 271 NE ARG A 15 -2.073 -0.211 8.963 1.00 0.00 N ATOM 272 CZ ARG A 15 -1.229 0.766 9.351 1.00 0.00 C ATOM 273 NH1 ARG A 15 0.068 0.499 9.557 1.00 0.00 N ATOM 274 NH2 ARG A 15 -1.683 2.011 9.531 1.00 0.00 N ATOM 0 H ARG A 15 -1.015 -2.806 5.122 1.00 0.00 H new ATOM 0 HA ARG A 15 1.472 -2.769 6.438 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -1.185 -3.967 7.335 1.00 0.00 H new ATOM 0 HB3 ARG A 15 0.144 -3.506 8.381 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -0.075 -1.119 7.428 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -1.552 -1.645 6.646 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -2.549 -2.257 8.822 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -1.044 -1.914 9.650 1.00 0.00 H new ATOM 0 HE ARG A 15 -3.043 0.037 8.767 1.00 0.00 H new ATOM 0 HH11 ARG A 15 0.422 -0.448 9.420 1.00 0.00 H new ATOM 0 HH12 ARG A 15 0.701 1.243 9.850 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -2.669 2.222 9.375 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -1.044 2.750 9.825 1.00 0.00 H new ATOM 288 N SER A 16 0.251 -5.805 5.820 1.00 0.00 N ATOM 289 CA SER A 16 0.604 -7.217 5.741 1.00 0.00 C ATOM 290 C SER A 16 1.779 -7.433 4.782 1.00 0.00 C ATOM 291 O SER A 16 2.781 -8.042 5.153 1.00 0.00 O ATOM 292 CB SER A 16 -0.622 -8.013 5.280 1.00 0.00 C ATOM 293 OG SER A 16 -0.316 -9.393 5.259 1.00 0.00 O ATOM 0 H SER A 16 -0.716 -5.603 5.566 1.00 0.00 H new ATOM 0 HA SER A 16 0.915 -7.565 6.726 1.00 0.00 H new ATOM 0 HB2 SER A 16 -1.461 -7.827 5.951 1.00 0.00 H new ATOM 0 HB3 SER A 16 -0.929 -7.684 4.287 1.00 0.00 H new ATOM 0 HG SER A 16 -0.266 -9.703 4.331 1.00 0.00 H new ATOM 299 N GLY A 17 1.645 -6.941 3.550 1.00 0.00 N ATOM 300 CA GLY A 17 2.658 -7.111 2.522 1.00 0.00 C ATOM 301 C GLY A 17 4.007 -6.552 2.970 1.00 0.00 C ATOM 302 O GLY A 17 5.010 -7.260 2.930 1.00 0.00 O ATOM 0 H GLY A 17 0.828 -6.414 3.242 1.00 0.00 H new ATOM 0 HA2 GLY A 17 2.762 -8.169 2.284 1.00 0.00 H new ATOM 0 HA3 GLY A 17 2.339 -6.608 1.609 1.00 0.00 H new ATOM 306 N VAL A 18 4.034 -5.282 3.385 1.00 0.00 N ATOM 307 CA VAL A 18 5.273 -4.630 3.792 1.00 0.00 C ATOM 308 C VAL A 18 5.915 -5.368 4.969 1.00 0.00 C ATOM 309 O VAL A 18 7.122 -5.594 4.966 1.00 0.00 O ATOM 310 CB VAL A 18 4.987 -3.167 4.153 1.00 0.00 C ATOM 311 CG1 VAL A 18 6.233 -2.541 4.775 1.00 0.00 C ATOM 312 CG2 VAL A 18 4.615 -2.386 2.890 1.00 0.00 C ATOM 0 H VAL A 18 3.207 -4.687 3.446 1.00 0.00 H new ATOM 0 HA VAL A 18 5.979 -4.658 2.962 1.00 0.00 H new ATOM 0 HB VAL A 18 4.161 -3.130 4.863 1.00 0.00 H new ATOM 0 HG11 VAL A 18 6.029 -1.501 5.031 1.00 0.00 H new ATOM 0 HG12 VAL A 18 6.505 -3.090 5.676 1.00 0.00 H new ATOM 0 HG13 VAL A 18 7.056 -2.584 4.062 1.00 0.00 H new ATOM 0 HG21 VAL A 18 4.413 -1.347 3.151 1.00 0.00 H new ATOM 0 HG22 VAL A 18 5.441 -2.427 2.180 1.00 0.00 H new ATOM 0 HG23 VAL A 18 3.726 -2.826 2.438 1.00 0.00 H new ATOM 322 N ARG A 19 5.116 -5.737 5.975 1.00 0.00 N ATOM 323 CA ARG A 19 5.632 -6.422 7.154 1.00 0.00 C ATOM 324 C ARG A 19 6.261 -7.764 6.773 1.00 0.00 C ATOM 325 O ARG A 19 7.268 -8.158 7.355 1.00 0.00 O ATOM 326 CB ARG A 19 4.496 -6.634 8.163 1.00 0.00 C ATOM 327 CG ARG A 19 4.138 -5.305 8.850 1.00 0.00 C ATOM 328 CD ARG A 19 5.121 -5.012 9.993 1.00 0.00 C ATOM 329 NE ARG A 19 5.050 -6.042 11.041 1.00 0.00 N ATOM 330 CZ ARG A 19 4.076 -6.092 11.970 1.00 0.00 C ATOM 331 NH1 ARG A 19 3.089 -5.184 11.966 1.00 0.00 N ATOM 332 NH2 ARG A 19 4.092 -7.053 12.901 1.00 0.00 N ATOM 0 H ARG A 19 4.110 -5.571 5.992 1.00 0.00 H new ATOM 0 HA ARG A 19 6.407 -5.804 7.607 1.00 0.00 H new ATOM 0 HB2 ARG A 19 3.620 -7.036 7.655 1.00 0.00 H new ATOM 0 HB3 ARG A 19 4.796 -7.368 8.910 1.00 0.00 H new ATOM 0 HG2 ARG A 19 4.164 -4.494 8.123 1.00 0.00 H new ATOM 0 HG3 ARG A 19 3.121 -5.352 9.239 1.00 0.00 H new ATOM 0 HD2 ARG A 19 6.136 -4.962 9.598 1.00 0.00 H new ATOM 0 HD3 ARG A 19 4.899 -4.036 10.425 1.00 0.00 H new ATOM 0 HE ARG A 19 5.777 -6.757 11.065 1.00 0.00 H new ATOM 0 HH11 ARG A 19 3.073 -4.451 11.257 1.00 0.00 H new ATOM 0 HH12 ARG A 19 2.354 -5.227 12.672 1.00 0.00 H new ATOM 0 HH21 ARG A 19 4.841 -7.746 12.906 1.00 0.00 H new ATOM 0 HH22 ARG A 19 3.355 -7.093 13.606 1.00 0.00 H new ATOM 346 N LYS A 20 5.664 -8.469 5.805 1.00 0.00 N ATOM 347 CA LYS A 20 6.157 -9.774 5.388 1.00 0.00 C ATOM 348 C LYS A 20 7.396 -9.634 4.502 1.00 0.00 C ATOM 349 O LYS A 20 8.454 -10.158 4.839 1.00 0.00 O ATOM 350 CB LYS A 20 5.045 -10.522 4.651 1.00 0.00 C ATOM 351 CG LYS A 20 4.017 -11.030 5.666 1.00 0.00 C ATOM 352 CD LYS A 20 2.836 -11.659 4.926 1.00 0.00 C ATOM 353 CE LYS A 20 1.766 -12.105 5.930 1.00 0.00 C ATOM 354 NZ LYS A 20 2.265 -13.185 6.801 1.00 0.00 N ATOM 0 H LYS A 20 4.837 -8.151 5.299 1.00 0.00 H new ATOM 0 HA LYS A 20 6.448 -10.343 6.271 1.00 0.00 H new ATOM 0 HB2 LYS A 20 4.564 -9.862 3.929 1.00 0.00 H new ATOM 0 HB3 LYS A 20 5.463 -11.358 4.090 1.00 0.00 H new ATOM 0 HG2 LYS A 20 4.477 -11.763 6.329 1.00 0.00 H new ATOM 0 HG3 LYS A 20 3.671 -10.207 6.292 1.00 0.00 H new ATOM 0 HD2 LYS A 20 2.411 -10.941 4.224 1.00 0.00 H new ATOM 0 HD3 LYS A 20 3.176 -12.513 4.341 1.00 0.00 H new ATOM 0 HE2 LYS A 20 1.460 -11.255 6.540 1.00 0.00 H new ATOM 0 HE3 LYS A 20 0.881 -12.447 5.393 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 1.468 -13.614 7.313 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 2.735 -13.909 6.221 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 2.945 -12.794 7.484 1.00 0.00 H new ATOM 368 N TYR A 21 7.264 -8.940 3.364 1.00 0.00 N ATOM 369 CA TYR A 21 8.371 -8.782 2.431 1.00 0.00 C ATOM 370 C TYR A 21 9.400 -7.798 2.990 1.00 0.00 C ATOM 371 O TYR A 21 10.484 -8.210 3.398 1.00 0.00 O ATOM 372 CB TYR A 21 7.836 -8.318 1.071 1.00 0.00 C ATOM 373 CG TYR A 21 6.904 -9.320 0.421 1.00 0.00 C ATOM 374 CD1 TYR A 21 7.380 -10.595 0.063 1.00 0.00 C ATOM 375 CD2 TYR A 21 5.561 -8.981 0.175 1.00 0.00 C ATOM 376 CE1 TYR A 21 6.516 -11.528 -0.534 1.00 0.00 C ATOM 377 CE2 TYR A 21 4.698 -9.914 -0.425 1.00 0.00 C ATOM 378 CZ TYR A 21 5.175 -11.188 -0.777 1.00 0.00 C ATOM 379 OH TYR A 21 4.336 -12.096 -1.352 1.00 0.00 O ATOM 0 H TYR A 21 6.400 -8.482 3.074 1.00 0.00 H new ATOM 0 HA TYR A 21 8.871 -9.741 2.295 1.00 0.00 H new ATOM 0 HB2 TYR A 21 7.310 -7.372 1.199 1.00 0.00 H new ATOM 0 HB3 TYR A 21 8.676 -8.127 0.403 1.00 0.00 H new ATOM 0 HD1 TYR A 21 8.411 -10.857 0.248 1.00 0.00 H new ATOM 0 HD2 TYR A 21 5.193 -8.003 0.447 1.00 0.00 H new ATOM 0 HE1 TYR A 21 6.883 -12.507 -0.806 1.00 0.00 H new ATOM 0 HE2 TYR A 21 3.668 -9.652 -0.616 1.00 0.00 H new ATOM 0 HH TYR A 21 3.444 -11.702 -1.449 1.00 0.00 H new ATOM 389 N GLY A 22 9.066 -6.504 3.008 1.00 0.00 N ATOM 390 CA GLY A 22 9.972 -5.489 3.520 1.00 0.00 C ATOM 391 C GLY A 22 9.572 -4.105 3.015 1.00 0.00 C ATOM 392 O GLY A 22 8.830 -3.984 2.036 1.00 0.00 O ATOM 0 H GLY A 22 8.174 -6.142 2.672 1.00 0.00 H new ATOM 0 HA2 GLY A 22 9.961 -5.501 4.610 1.00 0.00 H new ATOM 0 HA3 GLY A 22 10.992 -5.714 3.209 1.00 0.00 H new ATOM 396 N GLU A 23 10.073 -3.061 3.691 1.00 0.00 N ATOM 397 CA GLU A 23 9.789 -1.679 3.331 1.00 0.00 C ATOM 398 C GLU A 23 10.605 -1.296 2.096 1.00 0.00 C ATOM 399 O GLU A 23 11.578 -0.552 2.197 1.00 0.00 O ATOM 400 CB GLU A 23 10.136 -0.766 4.517 1.00 0.00 C ATOM 401 CG GLU A 23 9.310 -1.167 5.745 1.00 0.00 C ATOM 402 CD GLU A 23 9.563 -0.220 6.910 1.00 0.00 C ATOM 403 OE1 GLU A 23 9.159 0.958 6.786 1.00 0.00 O ATOM 404 OE2 GLU A 23 10.147 -0.686 7.910 1.00 0.00 O ATOM 0 H GLU A 23 10.685 -3.159 4.501 1.00 0.00 H new ATOM 0 HA GLU A 23 8.731 -1.563 3.097 1.00 0.00 H new ATOM 0 HB2 GLU A 23 11.200 -0.839 4.744 1.00 0.00 H new ATOM 0 HB3 GLU A 23 9.936 0.274 4.257 1.00 0.00 H new ATOM 0 HG2 GLU A 23 8.250 -1.161 5.492 1.00 0.00 H new ATOM 0 HG3 GLU A 23 9.562 -2.186 6.039 1.00 0.00 H new ATOM 411 N GLY A 24 10.205 -1.810 0.929 1.00 0.00 N ATOM 412 CA GLY A 24 10.908 -1.533 -0.314 1.00 0.00 C ATOM 413 C GLY A 24 10.497 -2.520 -1.407 1.00 0.00 C ATOM 414 O GLY A 24 10.618 -2.210 -2.591 1.00 0.00 O ATOM 0 H GLY A 24 9.395 -2.421 0.826 1.00 0.00 H new ATOM 0 HA2 GLY A 24 10.693 -0.515 -0.639 1.00 0.00 H new ATOM 0 HA3 GLY A 24 11.984 -1.594 -0.149 1.00 0.00 H new ATOM 418 N ASN A 25 10.014 -3.711 -1.014 1.00 0.00 N ATOM 419 CA ASN A 25 9.602 -4.737 -1.968 1.00 0.00 C ATOM 420 C ASN A 25 8.213 -4.414 -2.521 1.00 0.00 C ATOM 421 O ASN A 25 7.294 -5.228 -2.424 1.00 0.00 O ATOM 422 CB ASN A 25 9.604 -6.099 -1.269 1.00 0.00 C ATOM 423 CG ASN A 25 10.988 -6.444 -0.732 1.00 0.00 C ATOM 424 OD1 ASN A 25 11.167 -6.593 0.472 1.00 0.00 O ATOM 425 ND2 ASN A 25 11.969 -6.569 -1.628 1.00 0.00 N ATOM 0 H ASN A 25 9.902 -3.981 -0.037 1.00 0.00 H new ATOM 0 HA ASN A 25 10.300 -4.764 -2.805 1.00 0.00 H new ATOM 0 HB2 ASN A 25 8.885 -6.091 -0.449 1.00 0.00 H new ATOM 0 HB3 ASN A 25 9.281 -6.870 -1.969 1.00 0.00 H new ATOM 0 HD21 ASN A 25 12.914 -6.798 -1.321 1.00 0.00 H new ATOM 0 HD22 ASN A 25 11.773 -6.436 -2.620 1.00 0.00 H new ATOM 432 N TRP A 26 8.067 -3.223 -3.104 1.00 0.00 N ATOM 433 CA TRP A 26 6.803 -2.773 -3.657 1.00 0.00 C ATOM 434 C TRP A 26 6.385 -3.664 -4.825 1.00 0.00 C ATOM 435 O TRP A 26 5.207 -3.967 -4.975 1.00 0.00 O ATOM 436 CB TRP A 26 6.947 -1.315 -4.093 1.00 0.00 C ATOM 437 CG TRP A 26 7.477 -0.409 -3.023 1.00 0.00 C ATOM 438 CD1 TRP A 26 8.606 0.316 -3.097 1.00 0.00 C ATOM 439 CD2 TRP A 26 6.926 -0.129 -1.698 1.00 0.00 C ATOM 440 NE1 TRP A 26 8.814 1.025 -1.940 1.00 0.00 N ATOM 441 CE2 TRP A 26 7.801 0.787 -1.031 1.00 0.00 C ATOM 442 CE3 TRP A 26 5.782 -0.554 -0.984 1.00 0.00 C ATOM 443 CZ2 TRP A 26 7.554 1.249 0.265 1.00 0.00 C ATOM 444 CZ3 TRP A 26 5.528 -0.086 0.324 1.00 0.00 C ATOM 445 CH2 TRP A 26 6.414 0.810 0.944 1.00 0.00 C ATOM 0 H TRP A 26 8.826 -2.548 -3.203 1.00 0.00 H new ATOM 0 HA TRP A 26 6.021 -2.841 -2.901 1.00 0.00 H new ATOM 0 HB2 TRP A 26 7.611 -1.268 -4.956 1.00 0.00 H new ATOM 0 HB3 TRP A 26 5.974 -0.946 -4.419 1.00 0.00 H new ATOM 0 HD1 TRP A 26 9.263 0.338 -3.954 1.00 0.00 H new ATOM 0 HE1 TRP A 26 9.608 1.643 -1.774 1.00 0.00 H new ATOM 0 HE3 TRP A 26 5.093 -1.246 -1.445 1.00 0.00 H new ATOM 0 HZ2 TRP A 26 8.238 1.939 0.737 1.00 0.00 H new ATOM 0 HZ3 TRP A 26 4.646 -0.419 0.851 1.00 0.00 H new ATOM 0 HH2 TRP A 26 6.214 1.160 1.946 1.00 0.00 H new ATOM 456 N SER A 27 7.353 -4.083 -5.649 1.00 0.00 N ATOM 457 CA SER A 27 7.081 -4.940 -6.796 1.00 0.00 C ATOM 458 C SER A 27 6.361 -6.215 -6.347 1.00 0.00 C ATOM 459 O SER A 27 5.344 -6.592 -6.929 1.00 0.00 O ATOM 460 CB SER A 27 8.399 -5.279 -7.495 1.00 0.00 C ATOM 461 OG SER A 27 9.132 -4.092 -7.719 1.00 0.00 O ATOM 0 H SER A 27 8.336 -3.837 -5.536 1.00 0.00 H new ATOM 0 HA SER A 27 6.431 -4.416 -7.497 1.00 0.00 H new ATOM 0 HB2 SER A 27 8.981 -5.968 -6.883 1.00 0.00 H new ATOM 0 HB3 SER A 27 8.202 -5.782 -8.442 1.00 0.00 H new ATOM 0 HG SER A 27 9.977 -4.309 -8.165 1.00 0.00 H new ATOM 467 N LYS A 28 6.892 -6.879 -5.309 1.00 0.00 N ATOM 468 CA LYS A 28 6.298 -8.103 -4.791 1.00 0.00 C ATOM 469 C LYS A 28 4.888 -7.815 -4.286 1.00 0.00 C ATOM 470 O LYS A 28 3.938 -8.481 -4.686 1.00 0.00 O ATOM 471 CB LYS A 28 7.165 -8.663 -3.657 1.00 0.00 C ATOM 472 CG LYS A 28 8.473 -9.225 -4.220 1.00 0.00 C ATOM 473 CD LYS A 28 9.217 -9.981 -3.111 1.00 0.00 C ATOM 474 CE LYS A 28 10.470 -10.656 -3.680 1.00 0.00 C ATOM 475 NZ LYS A 28 11.483 -9.661 -4.077 1.00 0.00 N ATOM 0 H LYS A 28 7.734 -6.581 -4.816 1.00 0.00 H new ATOM 0 HA LYS A 28 6.243 -8.844 -5.588 1.00 0.00 H new ATOM 0 HB2 LYS A 28 7.380 -7.878 -2.932 1.00 0.00 H new ATOM 0 HB3 LYS A 28 6.622 -9.446 -3.127 1.00 0.00 H new ATOM 0 HG2 LYS A 28 8.266 -9.893 -5.056 1.00 0.00 H new ATOM 0 HG3 LYS A 28 9.094 -8.416 -4.605 1.00 0.00 H new ATOM 0 HD2 LYS A 28 9.496 -9.291 -2.315 1.00 0.00 H new ATOM 0 HD3 LYS A 28 8.561 -10.730 -2.668 1.00 0.00 H new ATOM 0 HE2 LYS A 28 10.892 -11.330 -2.935 1.00 0.00 H new ATOM 0 HE3 LYS A 28 10.198 -11.264 -4.542 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 12.356 -10.149 -4.362 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 11.124 -9.099 -4.875 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 11.685 -9.032 -3.274 1.00 0.00 H new ATOM 489 N ILE A 29 4.764 -6.819 -3.403 1.00 0.00 N ATOM 490 CA ILE A 29 3.482 -6.441 -2.824 1.00 0.00 C ATOM 491 C ILE A 29 2.442 -6.235 -3.932 1.00 0.00 C ATOM 492 O ILE A 29 1.317 -6.718 -3.822 1.00 0.00 O ATOM 493 CB ILE A 29 3.673 -5.166 -1.984 1.00 0.00 C ATOM 494 CG1 ILE A 29 4.517 -5.499 -0.741 1.00 0.00 C ATOM 495 CG2 ILE A 29 2.311 -4.623 -1.547 1.00 0.00 C ATOM 496 CD1 ILE A 29 5.091 -4.219 -0.132 1.00 0.00 C ATOM 0 H ILE A 29 5.549 -6.257 -3.074 1.00 0.00 H new ATOM 0 HA ILE A 29 3.114 -7.236 -2.175 1.00 0.00 H new ATOM 0 HB ILE A 29 4.183 -4.411 -2.583 1.00 0.00 H new ATOM 0 HG12 ILE A 29 3.903 -6.017 -0.004 1.00 0.00 H new ATOM 0 HG13 ILE A 29 5.327 -6.175 -1.013 1.00 0.00 H new ATOM 0 HG21 ILE A 29 2.453 -3.720 -0.953 1.00 0.00 H new ATOM 0 HG22 ILE A 29 1.714 -4.387 -2.428 1.00 0.00 H new ATOM 0 HG23 ILE A 29 1.795 -5.374 -0.949 1.00 0.00 H new ATOM 0 HD11 ILE A 29 5.686 -4.469 0.746 1.00 0.00 H new ATOM 0 HD12 ILE A 29 5.721 -3.718 -0.866 1.00 0.00 H new ATOM 0 HD13 ILE A 29 4.275 -3.557 0.159 1.00 0.00 H new ATOM 508 N LEU A 30 2.823 -5.523 -4.997 1.00 0.00 N ATOM 509 CA LEU A 30 1.936 -5.264 -6.123 1.00 0.00 C ATOM 510 C LEU A 30 1.487 -6.590 -6.745 1.00 0.00 C ATOM 511 O LEU A 30 0.295 -6.832 -6.911 1.00 0.00 O ATOM 512 CB LEU A 30 2.693 -4.402 -7.160 1.00 0.00 C ATOM 513 CG LEU A 30 1.738 -3.555 -8.030 1.00 0.00 C ATOM 514 CD1 LEU A 30 0.569 -4.392 -8.553 1.00 0.00 C ATOM 515 CD2 LEU A 30 1.204 -2.371 -7.224 1.00 0.00 C ATOM 0 H LEU A 30 3.752 -5.114 -5.098 1.00 0.00 H new ATOM 0 HA LEU A 30 1.048 -4.728 -5.788 1.00 0.00 H new ATOM 0 HB2 LEU A 30 3.389 -3.743 -6.642 1.00 0.00 H new ATOM 0 HB3 LEU A 30 3.287 -5.051 -7.803 1.00 0.00 H new ATOM 0 HG LEU A 30 2.304 -3.188 -8.886 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -0.084 -3.766 -9.161 1.00 0.00 H new ATOM 0 HD12 LEU A 30 0.952 -5.213 -9.159 1.00 0.00 H new ATOM 0 HD13 LEU A 30 0.005 -4.794 -7.712 1.00 0.00 H new ATOM 0 HD21 LEU A 30 0.532 -1.781 -7.847 1.00 0.00 H new ATOM 0 HD22 LEU A 30 0.662 -2.739 -6.353 1.00 0.00 H new ATOM 0 HD23 LEU A 30 2.037 -1.748 -6.897 1.00 0.00 H new ATOM 527 N LEU A 31 2.452 -7.444 -7.097 1.00 0.00 N ATOM 528 CA LEU A 31 2.168 -8.702 -7.773 1.00 0.00 C ATOM 529 C LEU A 31 1.660 -9.780 -6.802 1.00 0.00 C ATOM 530 O LEU A 31 1.761 -10.966 -7.111 1.00 0.00 O ATOM 531 CB LEU A 31 3.451 -9.176 -8.475 1.00 0.00 C ATOM 532 CG LEU A 31 3.101 -10.004 -9.720 1.00 0.00 C ATOM 533 CD1 LEU A 31 2.855 -9.071 -10.911 1.00 0.00 C ATOM 534 CD2 LEU A 31 4.260 -10.949 -10.046 1.00 0.00 C ATOM 0 H LEU A 31 3.443 -7.280 -6.921 1.00 0.00 H new ATOM 0 HA LEU A 31 1.373 -8.536 -8.500 1.00 0.00 H new ATOM 0 HB2 LEU A 31 4.057 -8.316 -8.760 1.00 0.00 H new ATOM 0 HB3 LEU A 31 4.050 -9.774 -7.788 1.00 0.00 H new ATOM 0 HG LEU A 31 2.199 -10.584 -9.524 1.00 0.00 H new ATOM 0 HD11 LEU A 31 2.607 -9.663 -11.792 1.00 0.00 H new ATOM 0 HD12 LEU A 31 2.029 -8.398 -10.682 1.00 0.00 H new ATOM 0 HD13 LEU A 31 3.754 -8.487 -11.108 1.00 0.00 H new ATOM 0 HD21 LEU A 31 4.012 -11.537 -10.930 1.00 0.00 H new ATOM 0 HD22 LEU A 31 5.161 -10.367 -10.238 1.00 0.00 H new ATOM 0 HD23 LEU A 31 4.433 -11.617 -9.202 1.00 0.00 H new ATOM 546 N HIS A 32 1.113 -9.390 -5.635 1.00 0.00 N ATOM 547 CA HIS A 32 0.608 -10.367 -4.674 1.00 0.00 C ATOM 548 C HIS A 32 -0.612 -9.833 -3.921 1.00 0.00 C ATOM 549 O HIS A 32 -1.701 -10.396 -4.031 1.00 0.00 O ATOM 550 CB HIS A 32 1.724 -10.737 -3.685 1.00 0.00 C ATOM 551 CG HIS A 32 2.799 -11.599 -4.303 1.00 0.00 C ATOM 552 ND1 HIS A 32 2.516 -12.762 -5.011 1.00 0.00 N ATOM 553 CD2 HIS A 32 4.168 -11.497 -4.332 1.00 0.00 C ATOM 554 CE1 HIS A 32 3.697 -13.269 -5.415 1.00 0.00 C ATOM 555 NE2 HIS A 32 4.748 -12.543 -5.031 1.00 0.00 N ATOM 0 H HIS A 32 1.014 -8.417 -5.345 1.00 0.00 H new ATOM 0 HA HIS A 32 0.294 -11.256 -5.221 1.00 0.00 H new ATOM 0 HB2 HIS A 32 2.176 -9.824 -3.298 1.00 0.00 H new ATOM 0 HB3 HIS A 32 1.289 -11.262 -2.835 1.00 0.00 H new ATOM 0 HD2 HIS A 32 4.725 -10.698 -3.866 1.00 0.00 H new ATOM 0 HE1 HIS A 32 3.784 -14.176 -5.994 1.00 0.00 H new ATOM 0 HE2 HIS A 32 5.737 -12.716 -5.209 1.00 0.00 H new ATOM 563 N TYR A 33 -0.428 -8.770 -3.134 1.00 0.00 N ATOM 564 CA TYR A 33 -1.486 -8.249 -2.277 1.00 0.00 C ATOM 565 C TYR A 33 -2.387 -7.241 -3.006 1.00 0.00 C ATOM 566 O TYR A 33 -2.469 -6.084 -2.607 1.00 0.00 O ATOM 567 CB TYR A 33 -0.841 -7.621 -1.035 1.00 0.00 C ATOM 568 CG TYR A 33 -0.530 -8.630 0.046 1.00 0.00 C ATOM 569 CD1 TYR A 33 -1.544 -9.035 0.933 1.00 0.00 C ATOM 570 CD2 TYR A 33 0.763 -9.169 0.164 1.00 0.00 C ATOM 571 CE1 TYR A 33 -1.265 -9.974 1.937 1.00 0.00 C ATOM 572 CE2 TYR A 33 1.041 -10.110 1.171 1.00 0.00 C ATOM 573 CZ TYR A 33 0.025 -10.513 2.055 1.00 0.00 C ATOM 574 OH TYR A 33 0.290 -11.426 3.030 1.00 0.00 O ATOM 0 H TYR A 33 0.450 -8.254 -3.075 1.00 0.00 H new ATOM 0 HA TYR A 33 -2.137 -9.073 -1.983 1.00 0.00 H new ATOM 0 HB2 TYR A 33 0.079 -7.115 -1.327 1.00 0.00 H new ATOM 0 HB3 TYR A 33 -1.509 -6.860 -0.632 1.00 0.00 H new ATOM 0 HD1 TYR A 33 -2.538 -8.623 0.841 1.00 0.00 H new ATOM 0 HD2 TYR A 33 1.542 -8.861 -0.518 1.00 0.00 H new ATOM 0 HE1 TYR A 33 -2.043 -10.282 2.619 1.00 0.00 H new ATOM 0 HE2 TYR A 33 2.034 -10.523 1.265 1.00 0.00 H new ATOM 0 HH TYR A 33 0.996 -12.033 2.726 1.00 0.00 H new ATOM 584 N LYS A 34 -3.091 -7.695 -4.050 1.00 0.00 N ATOM 585 CA LYS A 34 -4.061 -6.857 -4.760 1.00 0.00 C ATOM 586 C LYS A 34 -3.385 -5.597 -5.334 1.00 0.00 C ATOM 587 O LYS A 34 -2.382 -5.703 -6.034 1.00 0.00 O ATOM 588 CB LYS A 34 -5.218 -6.528 -3.789 1.00 0.00 C ATOM 589 CG LYS A 34 -6.491 -6.154 -4.563 1.00 0.00 C ATOM 590 CD LYS A 34 -7.661 -6.029 -3.580 1.00 0.00 C ATOM 591 CE LYS A 34 -8.895 -5.467 -4.298 1.00 0.00 C ATOM 592 NZ LYS A 34 -8.970 -3.999 -4.164 1.00 0.00 N ATOM 0 H LYS A 34 -3.006 -8.641 -4.422 1.00 0.00 H new ATOM 0 HA LYS A 34 -4.470 -7.389 -5.619 1.00 0.00 H new ATOM 0 HB2 LYS A 34 -5.416 -7.387 -3.148 1.00 0.00 H new ATOM 0 HB3 LYS A 34 -4.928 -5.704 -3.137 1.00 0.00 H new ATOM 0 HG2 LYS A 34 -6.345 -5.213 -5.094 1.00 0.00 H new ATOM 0 HG3 LYS A 34 -6.711 -6.913 -5.314 1.00 0.00 H new ATOM 0 HD2 LYS A 34 -7.892 -7.004 -3.152 1.00 0.00 H new ATOM 0 HD3 LYS A 34 -7.383 -5.376 -2.753 1.00 0.00 H new ATOM 0 HE2 LYS A 34 -8.859 -5.737 -5.353 1.00 0.00 H new ATOM 0 HE3 LYS A 34 -9.797 -5.919 -3.884 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 -9.650 -3.622 -4.854 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 -9.280 -3.754 -3.202 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 -8.032 -3.586 -4.341 1.00 0.00 H new ATOM 606 N PHE A 35 -3.961 -4.419 -5.039 1.00 0.00 N ATOM 607 CA PHE A 35 -3.491 -3.119 -5.533 1.00 0.00 C ATOM 608 C PHE A 35 -3.735 -2.994 -7.037 1.00 0.00 C ATOM 609 O PHE A 35 -3.900 -3.991 -7.740 1.00 0.00 O ATOM 610 CB PHE A 35 -2.016 -2.882 -5.176 1.00 0.00 C ATOM 611 CG PHE A 35 -1.795 -2.745 -3.687 1.00 0.00 C ATOM 612 CD1 PHE A 35 -2.401 -1.687 -2.985 1.00 0.00 C ATOM 613 CD2 PHE A 35 -1.005 -3.679 -2.997 1.00 0.00 C ATOM 614 CE1 PHE A 35 -2.221 -1.570 -1.600 1.00 0.00 C ATOM 615 CE2 PHE A 35 -0.829 -3.560 -1.609 1.00 0.00 C ATOM 616 CZ PHE A 35 -1.436 -2.505 -0.913 1.00 0.00 C ATOM 0 H PHE A 35 -4.782 -4.345 -4.439 1.00 0.00 H new ATOM 0 HA PHE A 35 -4.068 -2.339 -5.035 1.00 0.00 H new ATOM 0 HB2 PHE A 35 -1.417 -3.710 -5.554 1.00 0.00 H new ATOM 0 HB3 PHE A 35 -1.665 -1.980 -5.677 1.00 0.00 H new ATOM 0 HD1 PHE A 35 -3.005 -0.965 -3.514 1.00 0.00 H new ATOM 0 HD2 PHE A 35 -0.533 -4.489 -3.534 1.00 0.00 H new ATOM 0 HE1 PHE A 35 -2.688 -0.758 -1.062 1.00 0.00 H new ATOM 0 HE2 PHE A 35 -0.226 -4.281 -1.077 1.00 0.00 H new ATOM 0 HZ PHE A 35 -1.298 -2.413 0.154 1.00 0.00 H new ATOM 626 N ASN A 36 -3.770 -1.746 -7.522 1.00 0.00 N ATOM 627 CA ASN A 36 -4.029 -1.456 -8.925 1.00 0.00 C ATOM 628 C ASN A 36 -2.698 -1.332 -9.671 1.00 0.00 C ATOM 629 O ASN A 36 -1.686 -1.866 -9.222 1.00 0.00 O ATOM 630 CB ASN A 36 -4.853 -0.160 -9.014 1.00 0.00 C ATOM 631 CG ASN A 36 -5.735 -0.135 -10.263 1.00 0.00 C ATOM 632 OD1 ASN A 36 -5.401 -0.735 -11.281 1.00 0.00 O ATOM 633 ND2 ASN A 36 -6.866 0.566 -10.183 1.00 0.00 N ATOM 0 H ASN A 36 -3.619 -0.916 -6.949 1.00 0.00 H new ATOM 0 HA ASN A 36 -4.598 -2.261 -9.390 1.00 0.00 H new ATOM 0 HB2 ASN A 36 -5.477 -0.064 -8.126 1.00 0.00 H new ATOM 0 HB3 ASN A 36 -4.181 0.698 -9.026 1.00 0.00 H new ATOM 0 HD21 ASN A 36 -7.491 0.618 -10.987 1.00 0.00 H new ATOM 0 HD22 ASN A 36 -7.106 1.050 -9.318 1.00 0.00 H new ATOM 640 N ASN A 37 -2.699 -0.625 -10.807 1.00 0.00 N ATOM 641 CA ASN A 37 -1.499 -0.430 -11.607 1.00 0.00 C ATOM 642 C ASN A 37 -0.614 0.653 -10.980 1.00 0.00 C ATOM 643 O ASN A 37 -0.323 1.669 -11.611 1.00 0.00 O ATOM 644 CB ASN A 37 -1.898 -0.063 -13.047 1.00 0.00 C ATOM 645 CG ASN A 37 -2.699 1.241 -13.110 1.00 0.00 C ATOM 646 OD1 ASN A 37 -3.259 1.688 -12.108 1.00 0.00 O ATOM 647 ND2 ASN A 37 -2.753 1.852 -14.292 1.00 0.00 N ATOM 0 H ASN A 37 -3.531 -0.177 -11.191 1.00 0.00 H new ATOM 0 HA ASN A 37 -0.922 -1.354 -11.633 1.00 0.00 H new ATOM 0 HB2 ASN A 37 -1.000 0.034 -13.658 1.00 0.00 H new ATOM 0 HB3 ASN A 37 -2.489 -0.872 -13.476 1.00 0.00 H new ATOM 0 HD21 ASN A 37 -3.273 2.724 -14.392 1.00 0.00 H new ATOM 0 HD22 ASN A 37 -2.275 1.448 -15.097 1.00 0.00 H new ATOM 654 N ARG A 38 -0.184 0.428 -9.733 1.00 0.00 N ATOM 655 CA ARG A 38 0.694 1.353 -9.033 1.00 0.00 C ATOM 656 C ARG A 38 2.142 1.008 -9.401 1.00 0.00 C ATOM 657 O ARG A 38 2.375 0.342 -10.411 1.00 0.00 O ATOM 658 CB ARG A 38 0.452 1.246 -7.516 1.00 0.00 C ATOM 659 CG ARG A 38 -1.031 1.473 -7.177 1.00 0.00 C ATOM 660 CD ARG A 38 -1.459 2.898 -7.550 1.00 0.00 C ATOM 661 NE ARG A 38 -1.956 2.961 -8.933 1.00 0.00 N ATOM 662 CZ ARG A 38 -2.416 4.091 -9.496 1.00 0.00 C ATOM 663 NH1 ARG A 38 -2.437 5.233 -8.796 1.00 0.00 N ATOM 664 NH2 ARG A 38 -2.856 4.075 -10.759 1.00 0.00 N ATOM 0 H ARG A 38 -0.437 -0.397 -9.189 1.00 0.00 H new ATOM 0 HA ARG A 38 0.491 2.383 -9.325 1.00 0.00 H new ATOM 0 HB2 ARG A 38 0.763 0.263 -7.163 1.00 0.00 H new ATOM 0 HB3 ARG A 38 1.065 1.981 -6.994 1.00 0.00 H new ATOM 0 HG2 ARG A 38 -1.647 0.751 -7.713 1.00 0.00 H new ATOM 0 HG3 ARG A 38 -1.196 1.305 -6.113 1.00 0.00 H new ATOM 0 HD2 ARG A 38 -2.237 3.237 -6.866 1.00 0.00 H new ATOM 0 HD3 ARG A 38 -0.614 3.576 -7.434 1.00 0.00 H new ATOM 0 HE ARG A 38 -1.951 2.107 -9.491 1.00 0.00 H new ATOM 0 HH11 ARG A 38 -2.103 5.247 -7.832 1.00 0.00 H new ATOM 0 HH12 ARG A 38 -2.787 6.089 -9.227 1.00 0.00 H new ATOM 0 HH21 ARG A 38 -2.842 3.206 -11.293 1.00 0.00 H new ATOM 0 HH22 ARG A 38 -3.206 4.932 -11.188 1.00 0.00 H new ATOM 678 N THR A 39 3.120 1.454 -8.599 1.00 0.00 N ATOM 679 CA THR A 39 4.521 1.166 -8.887 1.00 0.00 C ATOM 680 C THR A 39 5.314 1.022 -7.584 1.00 0.00 C ATOM 681 O THR A 39 5.460 -0.088 -7.078 1.00 0.00 O ATOM 682 CB THR A 39 5.094 2.269 -9.796 1.00 0.00 C ATOM 683 OG1 THR A 39 4.278 2.407 -10.939 1.00 0.00 O ATOM 684 CG2 THR A 39 6.513 1.897 -10.236 1.00 0.00 C ATOM 0 H THR A 39 2.964 2.008 -7.757 1.00 0.00 H new ATOM 0 HA THR A 39 4.603 0.217 -9.417 1.00 0.00 H new ATOM 0 HB THR A 39 5.120 3.208 -9.243 1.00 0.00 H new ATOM 0 HG1 THR A 39 4.641 3.110 -11.517 1.00 0.00 H new ATOM 0 HG21 THR A 39 6.912 2.682 -10.879 1.00 0.00 H new ATOM 0 HG22 THR A 39 7.150 1.788 -9.358 1.00 0.00 H new ATOM 0 HG23 THR A 39 6.489 0.956 -10.785 1.00 0.00 H new ATOM 692 N SER A 40 5.831 2.138 -7.048 1.00 0.00 N ATOM 693 CA SER A 40 6.638 2.113 -5.837 1.00 0.00 C ATOM 694 C SER A 40 6.384 3.366 -5.013 1.00 0.00 C ATOM 695 O SER A 40 6.012 3.275 -3.847 1.00 0.00 O ATOM 696 CB SER A 40 8.118 2.015 -6.219 1.00 0.00 C ATOM 697 OG SER A 40 8.372 0.765 -6.822 1.00 0.00 O ATOM 0 H SER A 40 5.699 3.069 -7.443 1.00 0.00 H new ATOM 0 HA SER A 40 6.365 1.246 -5.235 1.00 0.00 H new ATOM 0 HB2 SER A 40 8.381 2.820 -6.905 1.00 0.00 H new ATOM 0 HB3 SER A 40 8.741 2.135 -5.333 1.00 0.00 H new ATOM 0 HG SER A 40 9.319 0.706 -7.067 1.00 0.00 H new ATOM 703 N VAL A 41 6.592 4.541 -5.622 1.00 0.00 N ATOM 704 CA VAL A 41 6.408 5.814 -4.936 1.00 0.00 C ATOM 705 C VAL A 41 4.979 5.934 -4.395 1.00 0.00 C ATOM 706 O VAL A 41 4.768 6.548 -3.353 1.00 0.00 O ATOM 707 CB VAL A 41 6.738 6.979 -5.890 1.00 0.00 C ATOM 708 CG1 VAL A 41 8.198 6.875 -6.344 1.00 0.00 C ATOM 709 CG2 VAL A 41 5.819 6.954 -7.119 1.00 0.00 C ATOM 0 H VAL A 41 6.889 4.630 -6.594 1.00 0.00 H new ATOM 0 HA VAL A 41 7.090 5.859 -4.087 1.00 0.00 H new ATOM 0 HB VAL A 41 6.582 7.917 -5.356 1.00 0.00 H new ATOM 0 HG11 VAL A 41 8.429 7.700 -7.018 1.00 0.00 H new ATOM 0 HG12 VAL A 41 8.854 6.923 -5.475 1.00 0.00 H new ATOM 0 HG13 VAL A 41 8.351 5.929 -6.862 1.00 0.00 H new ATOM 0 HG21 VAL A 41 6.070 7.785 -7.778 1.00 0.00 H new ATOM 0 HG22 VAL A 41 5.952 6.014 -7.654 1.00 0.00 H new ATOM 0 HG23 VAL A 41 4.781 7.045 -6.799 1.00 0.00 H new ATOM 719 N MET A 42 4.005 5.345 -5.100 1.00 0.00 N ATOM 720 CA MET A 42 2.610 5.392 -4.684 1.00 0.00 C ATOM 721 C MET A 42 2.439 4.652 -3.357 1.00 0.00 C ATOM 722 O MET A 42 1.908 5.207 -2.395 1.00 0.00 O ATOM 723 CB MET A 42 1.735 4.763 -5.775 1.00 0.00 C ATOM 724 CG MET A 42 1.743 5.643 -7.032 1.00 0.00 C ATOM 725 SD MET A 42 0.217 6.588 -7.296 1.00 0.00 S ATOM 726 CE MET A 42 0.230 7.615 -5.805 1.00 0.00 C ATOM 0 H MET A 42 4.166 4.829 -5.965 1.00 0.00 H new ATOM 0 HA MET A 42 2.302 6.428 -4.540 1.00 0.00 H new ATOM 0 HB2 MET A 42 2.103 3.766 -6.017 1.00 0.00 H new ATOM 0 HB3 MET A 42 0.714 4.646 -5.411 1.00 0.00 H new ATOM 0 HG2 MET A 42 2.580 6.338 -6.968 1.00 0.00 H new ATOM 0 HG3 MET A 42 1.919 5.011 -7.902 1.00 0.00 H new ATOM 0 HE1 MET A 42 -0.563 8.360 -5.870 1.00 0.00 H new ATOM 0 HE2 MET A 42 0.067 6.987 -4.929 1.00 0.00 H new ATOM 0 HE3 MET A 42 1.194 8.117 -5.717 1.00 0.00 H new ATOM 736 N LEU A 43 2.892 3.394 -3.311 1.00 0.00 N ATOM 737 CA LEU A 43 2.793 2.580 -2.109 1.00 0.00 C ATOM 738 C LEU A 43 3.617 3.209 -0.988 1.00 0.00 C ATOM 739 O LEU A 43 3.192 3.219 0.165 1.00 0.00 O ATOM 740 CB LEU A 43 3.286 1.162 -2.417 1.00 0.00 C ATOM 741 CG LEU A 43 2.304 0.454 -3.362 1.00 0.00 C ATOM 742 CD1 LEU A 43 3.057 -0.582 -4.196 1.00 0.00 C ATOM 743 CD2 LEU A 43 1.215 -0.248 -2.550 1.00 0.00 C ATOM 0 H LEU A 43 3.332 2.922 -4.101 1.00 0.00 H new ATOM 0 HA LEU A 43 1.755 2.528 -1.782 1.00 0.00 H new ATOM 0 HB2 LEU A 43 4.275 1.204 -2.873 1.00 0.00 H new ATOM 0 HB3 LEU A 43 3.385 0.594 -1.492 1.00 0.00 H new ATOM 0 HG LEU A 43 1.845 1.193 -4.019 1.00 0.00 H new ATOM 0 HD11 LEU A 43 2.361 -1.085 -4.867 1.00 0.00 H new ATOM 0 HD12 LEU A 43 3.830 -0.085 -4.782 1.00 0.00 H new ATOM 0 HD13 LEU A 43 3.518 -1.316 -3.535 1.00 0.00 H new ATOM 0 HD21 LEU A 43 0.522 -0.748 -3.227 1.00 0.00 H new ATOM 0 HD22 LEU A 43 1.672 -0.985 -1.889 1.00 0.00 H new ATOM 0 HD23 LEU A 43 0.674 0.487 -1.955 1.00 0.00 H new ATOM 755 N LYS A 44 4.797 3.735 -1.332 1.00 0.00 N ATOM 756 CA LYS A 44 5.678 4.368 -0.367 1.00 0.00 C ATOM 757 C LYS A 44 4.974 5.559 0.285 1.00 0.00 C ATOM 758 O LYS A 44 5.001 5.698 1.505 1.00 0.00 O ATOM 759 CB LYS A 44 6.958 4.822 -1.077 1.00 0.00 C ATOM 760 CG LYS A 44 8.004 5.247 -0.037 1.00 0.00 C ATOM 761 CD LYS A 44 9.182 5.967 -0.717 1.00 0.00 C ATOM 762 CE LYS A 44 8.721 7.267 -1.406 1.00 0.00 C ATOM 763 NZ LYS A 44 7.811 8.052 -0.549 1.00 0.00 N ATOM 0 H LYS A 44 5.160 3.730 -2.285 1.00 0.00 H new ATOM 0 HA LYS A 44 5.937 3.655 0.416 1.00 0.00 H new ATOM 0 HB2 LYS A 44 7.351 4.012 -1.692 1.00 0.00 H new ATOM 0 HB3 LYS A 44 6.738 5.653 -1.747 1.00 0.00 H new ATOM 0 HG2 LYS A 44 7.545 5.906 0.700 1.00 0.00 H new ATOM 0 HG3 LYS A 44 8.367 4.371 0.500 1.00 0.00 H new ATOM 0 HD2 LYS A 44 9.947 6.197 0.024 1.00 0.00 H new ATOM 0 HD3 LYS A 44 9.640 5.306 -1.453 1.00 0.00 H new ATOM 0 HE2 LYS A 44 9.592 7.871 -1.660 1.00 0.00 H new ATOM 0 HE3 LYS A 44 8.218 7.023 -2.342 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 7.752 9.027 -0.907 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 6.865 7.621 -0.561 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 8.174 8.062 0.425 1.00 0.00 H new ATOM 777 N ASP A 45 4.354 6.422 -0.535 1.00 0.00 N ATOM 778 CA ASP A 45 3.671 7.612 -0.041 1.00 0.00 C ATOM 779 C ASP A 45 2.563 7.228 0.941 1.00 0.00 C ATOM 780 O ASP A 45 2.327 7.933 1.918 1.00 0.00 O ATOM 781 CB ASP A 45 3.096 8.401 -1.216 1.00 0.00 C ATOM 782 CG ASP A 45 2.414 9.672 -0.723 1.00 0.00 C ATOM 783 OD1 ASP A 45 3.024 10.347 0.138 1.00 0.00 O ATOM 784 OD2 ASP A 45 1.298 9.944 -1.212 1.00 0.00 O ATOM 0 H ASP A 45 4.316 6.310 -1.548 1.00 0.00 H new ATOM 0 HA ASP A 45 4.390 8.238 0.488 1.00 0.00 H new ATOM 0 HB2 ASP A 45 3.893 8.656 -1.915 1.00 0.00 H new ATOM 0 HB3 ASP A 45 2.380 7.785 -1.760 1.00 0.00 H new ATOM 789 N ARG A 46 1.885 6.110 0.685 1.00 0.00 N ATOM 790 CA ARG A 46 0.833 5.636 1.567 1.00 0.00 C ATOM 791 C ARG A 46 1.457 5.071 2.847 1.00 0.00 C ATOM 792 O ARG A 46 0.933 5.274 3.943 1.00 0.00 O ATOM 793 CB ARG A 46 0.014 4.561 0.837 1.00 0.00 C ATOM 794 CG ARG A 46 -1.278 4.250 1.610 1.00 0.00 C ATOM 795 CD ARG A 46 -2.363 5.274 1.260 1.00 0.00 C ATOM 796 NE ARG A 46 -3.687 4.799 1.691 1.00 0.00 N ATOM 797 CZ ARG A 46 -4.807 5.531 1.571 1.00 0.00 C ATOM 798 NH1 ARG A 46 -4.764 6.738 0.991 1.00 0.00 N ATOM 799 NH2 ARG A 46 -5.970 5.052 2.031 1.00 0.00 N ATOM 0 H ARG A 46 2.050 5.518 -0.129 1.00 0.00 H new ATOM 0 HA ARG A 46 0.171 6.457 1.840 1.00 0.00 H new ATOM 0 HB2 ARG A 46 -0.230 4.902 -0.169 1.00 0.00 H new ATOM 0 HB3 ARG A 46 0.608 3.653 0.730 1.00 0.00 H new ATOM 0 HG2 ARG A 46 -1.624 3.245 1.366 1.00 0.00 H new ATOM 0 HG3 ARG A 46 -1.082 4.268 2.682 1.00 0.00 H new ATOM 0 HD2 ARG A 46 -2.139 6.227 1.740 1.00 0.00 H new ATOM 0 HD3 ARG A 46 -2.368 5.453 0.185 1.00 0.00 H new ATOM 0 HE ARG A 46 -3.758 3.868 2.101 1.00 0.00 H new ATOM 0 HH11 ARG A 46 -3.879 7.103 0.639 1.00 0.00 H new ATOM 0 HH12 ARG A 46 -5.616 7.291 0.901 1.00 0.00 H new ATOM 0 HH21 ARG A 46 -6.004 4.133 2.472 1.00 0.00 H new ATOM 0 HH22 ARG A 46 -6.821 5.606 1.941 1.00 0.00 H new ATOM 813 N TRP A 47 2.577 4.349 2.700 1.00 0.00 N ATOM 814 CA TRP A 47 3.236 3.701 3.820 1.00 0.00 C ATOM 815 C TRP A 47 3.772 4.710 4.835 1.00 0.00 C ATOM 816 O TRP A 47 3.588 4.512 6.028 1.00 0.00 O ATOM 817 CB TRP A 47 4.368 2.811 3.314 1.00 0.00 C ATOM 818 CG TRP A 47 5.032 2.014 4.392 1.00 0.00 C ATOM 819 CD1 TRP A 47 6.342 2.034 4.691 1.00 0.00 C ATOM 820 CD2 TRP A 47 4.434 1.083 5.343 1.00 0.00 C ATOM 821 NE1 TRP A 47 6.618 1.198 5.745 1.00 0.00 N ATOM 822 CE2 TRP A 47 5.466 0.578 6.195 1.00 0.00 C ATOM 823 CE3 TRP A 47 3.122 0.610 5.582 1.00 0.00 C ATOM 824 CZ2 TRP A 47 5.211 -0.342 7.217 1.00 0.00 C ATOM 825 CZ3 TRP A 47 2.862 -0.314 6.611 1.00 0.00 C ATOM 826 CH2 TRP A 47 3.902 -0.792 7.425 1.00 0.00 C ATOM 0 H TRP A 47 3.041 4.204 1.803 1.00 0.00 H new ATOM 0 HA TRP A 47 2.492 3.091 4.331 1.00 0.00 H new ATOM 0 HB2 TRP A 47 3.974 2.129 2.560 1.00 0.00 H new ATOM 0 HB3 TRP A 47 5.115 3.433 2.821 1.00 0.00 H new ATOM 0 HD1 TRP A 47 7.079 2.628 4.172 1.00 0.00 H new ATOM 0 HE1 TRP A 47 7.546 1.054 6.142 1.00 0.00 H new ATOM 0 HE3 TRP A 47 2.308 0.963 4.966 1.00 0.00 H new ATOM 0 HZ2 TRP A 47 6.017 -0.702 7.840 1.00 0.00 H new ATOM 0 HZ3 TRP A 47 1.852 -0.659 6.777 1.00 0.00 H new ATOM 0 HH2 TRP A 47 3.692 -1.505 8.209 1.00 0.00 H new ATOM 837 N ARG A 48 4.442 5.782 4.380 1.00 0.00 N ATOM 838 CA ARG A 48 5.012 6.771 5.304 1.00 0.00 C ATOM 839 C ARG A 48 3.942 7.272 6.282 1.00 0.00 C ATOM 840 O ARG A 48 4.256 7.591 7.426 1.00 0.00 O ATOM 841 CB ARG A 48 5.648 7.943 4.535 1.00 0.00 C ATOM 842 CG ARG A 48 4.694 8.475 3.466 1.00 0.00 C ATOM 843 CD ARG A 48 5.096 9.897 3.067 1.00 0.00 C ATOM 844 NE ARG A 48 4.456 10.885 3.947 1.00 0.00 N ATOM 845 CZ ARG A 48 3.176 11.291 3.805 1.00 0.00 C ATOM 846 NH1 ARG A 48 2.459 10.936 2.728 1.00 0.00 N ATOM 847 NH2 ARG A 48 2.618 12.056 4.751 1.00 0.00 N ATOM 0 H ARG A 48 4.600 5.983 3.392 1.00 0.00 H new ATOM 0 HA ARG A 48 5.800 6.285 5.879 1.00 0.00 H new ATOM 0 HB2 ARG A 48 5.904 8.743 5.230 1.00 0.00 H new ATOM 0 HB3 ARG A 48 6.577 7.616 4.069 1.00 0.00 H new ATOM 0 HG2 ARG A 48 4.714 7.824 2.592 1.00 0.00 H new ATOM 0 HG3 ARG A 48 3.672 8.470 3.844 1.00 0.00 H new ATOM 0 HD2 ARG A 48 6.180 10.002 3.121 1.00 0.00 H new ATOM 0 HD3 ARG A 48 4.809 10.084 2.032 1.00 0.00 H new ATOM 0 HE ARG A 48 5.008 11.285 4.705 1.00 0.00 H new ATOM 0 HH11 ARG A 48 2.880 10.353 2.005 1.00 0.00 H new ATOM 0 HH12 ARG A 48 1.493 11.249 2.633 1.00 0.00 H new ATOM 0 HH21 ARG A 48 3.159 12.328 5.572 1.00 0.00 H new ATOM 0 HH22 ARG A 48 1.652 12.367 4.651 1.00 0.00 H new ATOM 861 N THR A 49 2.683 7.331 5.834 1.00 0.00 N ATOM 862 CA THR A 49 1.585 7.766 6.678 1.00 0.00 C ATOM 863 C THR A 49 1.142 6.606 7.570 1.00 0.00 C ATOM 864 O THR A 49 1.113 6.738 8.790 1.00 0.00 O ATOM 865 CB THR A 49 0.429 8.252 5.793 1.00 0.00 C ATOM 866 OG1 THR A 49 0.912 9.203 4.868 1.00 0.00 O ATOM 867 CG2 THR A 49 -0.655 8.895 6.661 1.00 0.00 C ATOM 0 H THR A 49 2.407 7.080 4.885 1.00 0.00 H new ATOM 0 HA THR A 49 1.903 8.590 7.316 1.00 0.00 H new ATOM 0 HB THR A 49 0.006 7.402 5.258 1.00 0.00 H new ATOM 0 HG1 THR A 49 0.174 9.512 4.302 1.00 0.00 H new ATOM 0 HG21 THR A 49 -1.473 9.238 6.027 1.00 0.00 H new ATOM 0 HG22 THR A 49 -1.032 8.162 7.375 1.00 0.00 H new ATOM 0 HG23 THR A 49 -0.234 9.743 7.200 1.00 0.00 H new ATOM 875 N MET A 50 0.798 5.469 6.950 1.00 0.00 N ATOM 876 CA MET A 50 0.322 4.291 7.671 1.00 0.00 C ATOM 877 C MET A 50 1.356 3.799 8.694 1.00 0.00 C ATOM 878 O MET A 50 0.998 3.071 9.621 1.00 0.00 O ATOM 879 CB MET A 50 0.005 3.183 6.658 1.00 0.00 C ATOM 880 CG MET A 50 -1.228 3.562 5.830 1.00 0.00 C ATOM 881 SD MET A 50 -2.775 3.574 6.773 1.00 0.00 S ATOM 882 CE MET A 50 -3.886 4.186 5.484 1.00 0.00 C ATOM 0 H MET A 50 0.843 5.345 5.939 1.00 0.00 H new ATOM 0 HA MET A 50 -0.578 4.559 8.224 1.00 0.00 H new ATOM 0 HB2 MET A 50 0.860 3.026 6.000 1.00 0.00 H new ATOM 0 HB3 MET A 50 -0.173 2.243 7.180 1.00 0.00 H new ATOM 0 HG2 MET A 50 -1.072 4.550 5.396 1.00 0.00 H new ATOM 0 HG3 MET A 50 -1.325 2.861 5.001 1.00 0.00 H new ATOM 0 HE1 MET A 50 -4.920 4.045 5.798 1.00 0.00 H new ATOM 0 HE2 MET A 50 -3.699 5.247 5.316 1.00 0.00 H new ATOM 0 HE3 MET A 50 -3.709 3.636 4.560 1.00 0.00 H new ATOM 892 N LYS A 51 2.629 4.189 8.524 1.00 0.00 N ATOM 893 CA LYS A 51 3.708 3.784 9.418 1.00 0.00 C ATOM 894 C LYS A 51 3.293 3.975 10.877 1.00 0.00 C ATOM 895 O LYS A 51 3.375 3.038 11.671 1.00 0.00 O ATOM 896 CB LYS A 51 4.962 4.612 9.090 1.00 0.00 C ATOM 897 CG LYS A 51 6.167 4.123 9.908 1.00 0.00 C ATOM 898 CD LYS A 51 6.728 2.829 9.307 1.00 0.00 C ATOM 899 CE LYS A 51 8.037 2.462 10.015 1.00 0.00 C ATOM 900 NZ LYS A 51 8.628 1.242 9.439 1.00 0.00 N ATOM 0 H LYS A 51 2.932 4.794 7.761 1.00 0.00 H new ATOM 0 HA LYS A 51 3.928 2.726 9.274 1.00 0.00 H new ATOM 0 HB2 LYS A 51 5.185 4.537 8.026 1.00 0.00 H new ATOM 0 HB3 LYS A 51 4.775 5.664 9.303 1.00 0.00 H new ATOM 0 HG2 LYS A 51 6.941 4.891 9.923 1.00 0.00 H new ATOM 0 HG3 LYS A 51 5.868 3.952 10.942 1.00 0.00 H new ATOM 0 HD2 LYS A 51 6.004 2.021 9.416 1.00 0.00 H new ATOM 0 HD3 LYS A 51 6.904 2.958 8.239 1.00 0.00 H new ATOM 0 HE2 LYS A 51 8.744 3.287 9.930 1.00 0.00 H new ATOM 0 HE3 LYS A 51 7.849 2.312 11.078 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 9.392 0.902 10.057 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 7.896 0.507 9.357 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 9.013 1.454 8.497 1.00 0.00 H new