USER MOD reduce.3.24.130724 H: found=0, std=0, add=407, rem=0, adj=13 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 16 SER OG : rot 180:sc= 0.465 USER MOD Set 1.2: A 20 LYS NZ :NH3+ -167:sc= 1.55 (180deg=0.00487) USER MOD Set 1.3: A 33 TYR OH : rot 168:sc= 0.0503 USER MOD Set 2.1: A 21 TYR OH : rot 180:sc= 0 USER MOD Set 2.2: A 28 LYS NZ :NH3+ -174:sc= 1.27 (180deg=-0.0281) USER MOD Set 2.3: A 32 HIS : no HE2:sc= 0.905 K(o=2.2,f=-9.5!) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 ASN : amide:sc= 0.203 K(o=0.2,f=-0.9) USER MOD Single : A 25 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 34 LYS NZ :NH3+ 167:sc= -0.0217 (180deg=-0.208) USER MOD Single : A 36 ASN : amide:sc= -1.47 K(o=-1.5,f=-4.6!) USER MOD Single : A 37 ASN : amide:sc=-0.00959 K(o=-0.0096,f=-1.4) USER MOD Single : A 39 THR OG1 : rot 133:sc= 0.358 USER MOD Single : A 40 SER OG : rot 180:sc= -0.0143 USER MOD Single : A 42 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 44 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 THR OG1 : rot 180:sc= 0 USER MOD Single : A 50 MET CE :methyl 166:sc=-0.00621 (180deg=-0.251) USER MOD Single : A 51 LYS NZ :NH3+ -146:sc= -0.228 (180deg=-1.04) USER MOD ----------------------------------------------------------------- ATOM 100 N TRP A 6 -7.986 5.871 -1.081 1.00 0.00 N ATOM 101 CA TRP A 6 -7.876 4.416 -0.991 1.00 0.00 C ATOM 102 C TRP A 6 -9.093 3.852 -0.238 1.00 0.00 C ATOM 103 O TRP A 6 -10.097 4.547 -0.077 1.00 0.00 O ATOM 104 CB TRP A 6 -6.543 4.038 -0.315 1.00 0.00 C ATOM 105 CG TRP A 6 -5.334 4.176 -1.190 1.00 0.00 C ATOM 106 CD1 TRP A 6 -5.095 5.173 -2.063 1.00 0.00 C ATOM 107 CD2 TRP A 6 -4.180 3.291 -1.294 1.00 0.00 C ATOM 108 NE1 TRP A 6 -3.893 4.990 -2.701 1.00 0.00 N ATOM 109 CE2 TRP A 6 -3.275 3.835 -2.260 1.00 0.00 C ATOM 110 CE3 TRP A 6 -3.798 2.078 -0.673 1.00 0.00 C ATOM 111 CZ2 TRP A 6 -2.066 3.219 -2.583 1.00 0.00 C ATOM 112 CZ3 TRP A 6 -2.579 1.450 -1.001 1.00 0.00 C ATOM 113 CH2 TRP A 6 -1.715 2.022 -1.953 1.00 0.00 C ATOM 0 HA TRP A 6 -7.874 3.975 -1.988 1.00 0.00 H new ATOM 0 HB2 TRP A 6 -6.409 4.664 0.567 1.00 0.00 H new ATOM 0 HB3 TRP A 6 -6.607 3.007 0.032 1.00 0.00 H new ATOM 0 HD1 TRP A 6 -5.760 6.006 -2.238 1.00 0.00 H new ATOM 0 HE1 TRP A 6 -3.509 5.621 -3.405 1.00 0.00 H new ATOM 0 HE3 TRP A 6 -4.449 1.627 0.062 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 -1.407 3.663 -3.314 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 -2.306 0.523 -0.518 1.00 0.00 H new ATOM 0 HH2 TRP A 6 -0.782 1.536 -2.197 1.00 0.00 H new ATOM 124 N LEU A 7 -9.010 2.594 0.212 1.00 0.00 N ATOM 125 CA LEU A 7 -10.097 1.962 0.934 1.00 0.00 C ATOM 126 C LEU A 7 -9.534 0.957 1.943 1.00 0.00 C ATOM 127 O LEU A 7 -8.384 0.528 1.830 1.00 0.00 O ATOM 128 CB LEU A 7 -11.094 1.314 -0.049 1.00 0.00 C ATOM 129 CG LEU A 7 -10.396 0.349 -1.029 1.00 0.00 C ATOM 130 CD1 LEU A 7 -11.458 -0.536 -1.687 1.00 0.00 C ATOM 131 CD2 LEU A 7 -9.655 1.124 -2.131 1.00 0.00 C ATOM 0 H LEU A 7 -8.192 1.999 0.083 1.00 0.00 H new ATOM 0 HA LEU A 7 -10.651 2.715 1.494 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -11.856 0.773 0.512 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -11.607 2.094 -0.612 1.00 0.00 H new ATOM 0 HG LEU A 7 -9.674 -0.250 -0.474 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -10.978 -1.224 -2.383 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -11.984 -1.104 -0.920 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -12.169 0.089 -2.227 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -9.172 0.420 -2.809 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -10.366 1.734 -2.688 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -8.901 1.768 -1.679 1.00 0.00 H new ATOM 143 N TRP A 8 -10.356 0.612 2.943 1.00 0.00 N ATOM 144 CA TRP A 8 -9.966 -0.259 4.049 1.00 0.00 C ATOM 145 C TRP A 8 -9.243 -1.527 3.580 1.00 0.00 C ATOM 146 O TRP A 8 -8.191 -1.863 4.117 1.00 0.00 O ATOM 147 CB TRP A 8 -11.219 -0.625 4.857 1.00 0.00 C ATOM 148 CG TRP A 8 -12.214 -1.476 4.125 1.00 0.00 C ATOM 149 CD1 TRP A 8 -13.160 -1.029 3.280 1.00 0.00 C ATOM 150 CD2 TRP A 8 -12.372 -2.930 4.147 1.00 0.00 C ATOM 151 NE1 TRP A 8 -13.895 -2.071 2.769 1.00 0.00 N ATOM 152 CE2 TRP A 8 -13.452 -3.279 3.273 1.00 0.00 C ATOM 153 CE3 TRP A 8 -11.716 -3.994 4.810 1.00 0.00 C ATOM 154 CZ2 TRP A 8 -13.854 -4.602 3.073 1.00 0.00 C ATOM 155 CZ3 TRP A 8 -12.121 -5.333 4.609 1.00 0.00 C ATOM 156 CH2 TRP A 8 -13.187 -5.633 3.742 1.00 0.00 C ATOM 0 H TRP A 8 -11.321 0.936 3.003 1.00 0.00 H new ATOM 0 HA TRP A 8 -9.256 0.286 4.672 1.00 0.00 H new ATOM 0 HB2 TRP A 8 -10.910 -1.149 5.762 1.00 0.00 H new ATOM 0 HB3 TRP A 8 -11.712 0.295 5.173 1.00 0.00 H new ATOM 0 HD1 TRP A 8 -13.320 0.011 3.036 1.00 0.00 H new ATOM 0 HE1 TRP A 8 -14.664 -1.967 2.107 1.00 0.00 H new ATOM 0 HE3 TRP A 8 -10.895 -3.780 5.478 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 -14.674 -4.827 2.407 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 -11.608 -6.131 5.125 1.00 0.00 H new ATOM 0 HH2 TRP A 8 -13.490 -6.659 3.593 1.00 0.00 H new ATOM 167 N GLU A 9 -9.809 -2.241 2.602 1.00 0.00 N ATOM 168 CA GLU A 9 -9.236 -3.499 2.144 1.00 0.00 C ATOM 169 C GLU A 9 -7.837 -3.292 1.558 1.00 0.00 C ATOM 170 O GLU A 9 -6.931 -4.062 1.862 1.00 0.00 O ATOM 171 CB GLU A 9 -10.181 -4.177 1.139 1.00 0.00 C ATOM 172 CG GLU A 9 -10.415 -3.287 -0.084 1.00 0.00 C ATOM 173 CD GLU A 9 -11.571 -3.821 -0.918 1.00 0.00 C ATOM 174 OE1 GLU A 9 -12.727 -3.578 -0.507 1.00 0.00 O ATOM 175 OE2 GLU A 9 -11.279 -4.461 -1.951 1.00 0.00 O ATOM 0 H GLU A 9 -10.662 -1.965 2.116 1.00 0.00 H new ATOM 0 HA GLU A 9 -9.124 -4.162 3.002 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -9.758 -5.130 0.823 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -11.134 -4.395 1.621 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -10.630 -2.268 0.236 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -9.510 -3.246 -0.690 1.00 0.00 H new ATOM 182 N GLU A 10 -7.651 -2.261 0.724 1.00 0.00 N ATOM 183 CA GLU A 10 -6.354 -2.000 0.111 1.00 0.00 C ATOM 184 C GLU A 10 -5.337 -1.592 1.174 1.00 0.00 C ATOM 185 O GLU A 10 -4.193 -2.035 1.129 1.00 0.00 O ATOM 186 CB GLU A 10 -6.486 -0.915 -0.959 1.00 0.00 C ATOM 187 CG GLU A 10 -7.201 -1.484 -2.191 1.00 0.00 C ATOM 188 CD GLU A 10 -6.794 -0.737 -3.454 1.00 0.00 C ATOM 189 OE1 GLU A 10 -6.589 0.495 -3.352 1.00 0.00 O ATOM 190 OE2 GLU A 10 -6.689 -1.412 -4.503 1.00 0.00 O ATOM 0 H GLU A 10 -8.382 -1.600 0.463 1.00 0.00 H new ATOM 0 HA GLU A 10 -5.999 -2.913 -0.367 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -7.044 -0.067 -0.563 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -5.500 -0.545 -1.238 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -6.962 -2.542 -2.298 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -8.280 -1.413 -2.054 1.00 0.00 H new ATOM 197 N ASP A 11 -5.749 -0.755 2.133 1.00 0.00 N ATOM 198 CA ASP A 11 -4.861 -0.321 3.203 1.00 0.00 C ATOM 199 C ASP A 11 -4.430 -1.536 4.027 1.00 0.00 C ATOM 200 O ASP A 11 -3.242 -1.722 4.293 1.00 0.00 O ATOM 201 CB ASP A 11 -5.580 0.705 4.080 1.00 0.00 C ATOM 202 CG ASP A 11 -4.658 1.207 5.184 1.00 0.00 C ATOM 203 OD1 ASP A 11 -3.919 2.174 4.910 1.00 0.00 O ATOM 204 OD2 ASP A 11 -4.713 0.612 6.284 1.00 0.00 O ATOM 0 H ASP A 11 -6.691 -0.368 2.185 1.00 0.00 H new ATOM 0 HA ASP A 11 -3.972 0.148 2.782 1.00 0.00 H new ATOM 0 HB2 ASP A 11 -5.914 1.543 3.469 1.00 0.00 H new ATOM 0 HB3 ASP A 11 -6.471 0.256 4.519 1.00 0.00 H new ATOM 209 N LYS A 12 -5.407 -2.363 4.421 1.00 0.00 N ATOM 210 CA LYS A 12 -5.151 -3.566 5.197 1.00 0.00 C ATOM 211 C LYS A 12 -4.236 -4.508 4.413 1.00 0.00 C ATOM 212 O LYS A 12 -3.345 -5.132 4.987 1.00 0.00 O ATOM 213 CB LYS A 12 -6.494 -4.235 5.523 1.00 0.00 C ATOM 214 CG LYS A 12 -6.277 -5.535 6.309 1.00 0.00 C ATOM 215 CD LYS A 12 -6.540 -6.740 5.399 1.00 0.00 C ATOM 216 CE LYS A 12 -6.367 -8.037 6.195 1.00 0.00 C ATOM 217 NZ LYS A 12 -6.723 -9.211 5.376 1.00 0.00 N ATOM 0 H LYS A 12 -6.393 -2.210 4.207 1.00 0.00 H new ATOM 0 HA LYS A 12 -4.645 -3.315 6.129 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -7.114 -3.552 6.104 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -7.033 -4.448 4.600 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -5.258 -5.573 6.693 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -6.944 -5.566 7.171 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -7.549 -6.685 4.990 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -5.852 -6.726 4.554 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -5.335 -8.125 6.534 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -6.994 -8.007 7.086 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -6.597 -10.077 5.938 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -7.715 -9.135 5.074 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -6.108 -9.249 4.538 1.00 0.00 H new ATOM 231 N ASN A 13 -4.455 -4.607 3.100 1.00 0.00 N ATOM 232 CA ASN A 13 -3.642 -5.454 2.246 1.00 0.00 C ATOM 233 C ASN A 13 -2.200 -4.940 2.240 1.00 0.00 C ATOM 234 O ASN A 13 -1.264 -5.711 2.438 1.00 0.00 O ATOM 235 CB ASN A 13 -4.240 -5.455 0.830 1.00 0.00 C ATOM 236 CG ASN A 13 -3.642 -6.562 -0.030 1.00 0.00 C ATOM 237 OD1 ASN A 13 -3.607 -7.718 0.382 1.00 0.00 O ATOM 238 ND2 ASN A 13 -3.176 -6.209 -1.229 1.00 0.00 N ATOM 0 H ASN A 13 -5.195 -4.105 2.609 1.00 0.00 H new ATOM 0 HA ASN A 13 -3.634 -6.477 2.621 1.00 0.00 H new ATOM 0 HB2 ASN A 13 -5.321 -5.584 0.891 1.00 0.00 H new ATOM 0 HB3 ASN A 13 -4.060 -4.489 0.358 1.00 0.00 H new ATOM 0 HD21 ASN A 13 -2.769 -6.913 -1.846 1.00 0.00 H new ATOM 0 HD22 ASN A 13 -3.226 -5.236 -1.529 1.00 0.00 H new ATOM 245 N LEU A 14 -2.029 -3.634 2.015 1.00 0.00 N ATOM 246 CA LEU A 14 -0.713 -3.018 1.961 1.00 0.00 C ATOM 247 C LEU A 14 0.048 -3.247 3.263 1.00 0.00 C ATOM 248 O LEU A 14 1.128 -3.830 3.247 1.00 0.00 O ATOM 249 CB LEU A 14 -0.870 -1.516 1.680 1.00 0.00 C ATOM 250 CG LEU A 14 0.511 -0.866 1.466 1.00 0.00 C ATOM 251 CD1 LEU A 14 0.404 0.211 0.390 1.00 0.00 C ATOM 252 CD2 LEU A 14 1.008 -0.222 2.767 1.00 0.00 C ATOM 0 H LEU A 14 -2.799 -2.982 1.867 1.00 0.00 H new ATOM 0 HA LEU A 14 -0.136 -3.476 1.158 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -1.491 -1.367 0.796 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -1.381 -1.034 2.514 1.00 0.00 H new ATOM 0 HG LEU A 14 1.216 -1.638 1.157 1.00 0.00 H new ATOM 0 HD11 LEU A 14 1.380 0.671 0.238 1.00 0.00 H new ATOM 0 HD12 LEU A 14 0.066 -0.239 -0.543 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -0.310 0.971 0.706 1.00 0.00 H new ATOM 0 HD21 LEU A 14 1.984 0.232 2.598 1.00 0.00 H new ATOM 0 HD22 LEU A 14 0.302 0.544 3.087 1.00 0.00 H new ATOM 0 HD23 LEU A 14 1.092 -0.984 3.542 1.00 0.00 H new ATOM 264 N ARG A 15 -0.503 -2.780 4.390 1.00 0.00 N ATOM 265 CA ARG A 15 0.183 -2.882 5.671 1.00 0.00 C ATOM 266 C ARG A 15 0.473 -4.346 6.017 1.00 0.00 C ATOM 267 O ARG A 15 1.533 -4.645 6.557 1.00 0.00 O ATOM 268 CB ARG A 15 -0.626 -2.170 6.769 1.00 0.00 C ATOM 269 CG ARG A 15 -1.919 -2.921 7.085 1.00 0.00 C ATOM 270 CD ARG A 15 -2.894 -1.965 7.779 1.00 0.00 C ATOM 271 NE ARG A 15 -3.957 -2.703 8.479 1.00 0.00 N ATOM 272 CZ ARG A 15 -5.176 -2.187 8.747 1.00 0.00 C ATOM 273 NH1 ARG A 15 -5.530 -0.979 8.281 1.00 0.00 N ATOM 274 NH2 ARG A 15 -6.044 -2.888 9.486 1.00 0.00 N ATOM 0 H ARG A 15 -1.418 -2.331 4.435 1.00 0.00 H new ATOM 0 HA ARG A 15 1.147 -2.377 5.599 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -0.022 -2.087 7.672 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -0.862 -1.155 6.449 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -2.362 -3.310 6.168 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -1.710 -3.777 7.727 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -2.352 -1.342 8.490 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -3.337 -1.296 7.042 1.00 0.00 H new ATOM 0 HE ARG A 15 -3.762 -3.658 8.779 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -4.875 -0.438 7.716 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -6.454 -0.602 8.491 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -5.784 -3.807 9.844 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -6.966 -2.503 9.692 1.00 0.00 H new ATOM 288 N SER A 16 -0.454 -5.258 5.697 1.00 0.00 N ATOM 289 CA SER A 16 -0.249 -6.675 5.961 1.00 0.00 C ATOM 290 C SER A 16 0.980 -7.170 5.199 1.00 0.00 C ATOM 291 O SER A 16 1.840 -7.842 5.771 1.00 0.00 O ATOM 292 CB SER A 16 -1.499 -7.459 5.544 1.00 0.00 C ATOM 293 OG SER A 16 -1.237 -8.850 5.603 1.00 0.00 O ATOM 0 H SER A 16 -1.347 -5.035 5.257 1.00 0.00 H new ATOM 0 HA SER A 16 -0.079 -6.830 7.026 1.00 0.00 H new ATOM 0 HB2 SER A 16 -2.332 -7.209 6.201 1.00 0.00 H new ATOM 0 HB3 SER A 16 -1.795 -7.178 4.533 1.00 0.00 H new ATOM 0 HG SER A 16 -2.039 -9.346 5.337 1.00 0.00 H new ATOM 299 N GLY A 17 1.056 -6.840 3.905 1.00 0.00 N ATOM 300 CA GLY A 17 2.154 -7.270 3.058 1.00 0.00 C ATOM 301 C GLY A 17 3.477 -6.663 3.515 1.00 0.00 C ATOM 302 O GLY A 17 4.422 -7.391 3.803 1.00 0.00 O ATOM 0 H GLY A 17 0.359 -6.271 3.426 1.00 0.00 H new ATOM 0 HA2 GLY A 17 2.225 -8.358 3.075 1.00 0.00 H new ATOM 0 HA3 GLY A 17 1.955 -6.980 2.026 1.00 0.00 H new ATOM 306 N VAL A 18 3.548 -5.330 3.570 1.00 0.00 N ATOM 307 CA VAL A 18 4.779 -4.630 3.930 1.00 0.00 C ATOM 308 C VAL A 18 5.291 -5.082 5.301 1.00 0.00 C ATOM 309 O VAL A 18 6.495 -5.172 5.500 1.00 0.00 O ATOM 310 CB VAL A 18 4.541 -3.112 3.905 1.00 0.00 C ATOM 311 CG1 VAL A 18 5.836 -2.387 4.281 1.00 0.00 C ATOM 312 CG2 VAL A 18 4.118 -2.672 2.500 1.00 0.00 C ATOM 0 H VAL A 18 2.761 -4.713 3.368 1.00 0.00 H new ATOM 0 HA VAL A 18 5.547 -4.877 3.197 1.00 0.00 H new ATOM 0 HB VAL A 18 3.754 -2.865 4.617 1.00 0.00 H new ATOM 0 HG11 VAL A 18 5.668 -1.310 4.264 1.00 0.00 H new ATOM 0 HG12 VAL A 18 6.145 -2.690 5.281 1.00 0.00 H new ATOM 0 HG13 VAL A 18 6.618 -2.644 3.566 1.00 0.00 H new ATOM 0 HG21 VAL A 18 3.951 -1.595 2.491 1.00 0.00 H new ATOM 0 HG22 VAL A 18 4.904 -2.924 1.788 1.00 0.00 H new ATOM 0 HG23 VAL A 18 3.197 -3.184 2.220 1.00 0.00 H new ATOM 322 N ARG A 19 4.389 -5.364 6.248 1.00 0.00 N ATOM 323 CA ARG A 19 4.795 -5.794 7.582 1.00 0.00 C ATOM 324 C ARG A 19 5.588 -7.109 7.512 1.00 0.00 C ATOM 325 O ARG A 19 6.449 -7.351 8.355 1.00 0.00 O ATOM 326 CB ARG A 19 3.554 -5.951 8.468 1.00 0.00 C ATOM 327 CG ARG A 19 3.977 -6.262 9.909 1.00 0.00 C ATOM 328 CD ARG A 19 2.745 -6.274 10.817 1.00 0.00 C ATOM 329 NE ARG A 19 3.131 -6.393 12.232 1.00 0.00 N ATOM 330 CZ ARG A 19 3.524 -7.549 12.800 1.00 0.00 C ATOM 331 NH1 ARG A 19 3.588 -8.674 12.075 1.00 0.00 N ATOM 332 NH2 ARG A 19 3.853 -7.574 14.098 1.00 0.00 N ATOM 0 H ARG A 19 3.380 -5.301 6.112 1.00 0.00 H new ATOM 0 HA ARG A 19 5.448 -5.037 8.018 1.00 0.00 H new ATOM 0 HB2 ARG A 19 2.961 -5.037 8.443 1.00 0.00 H new ATOM 0 HB3 ARG A 19 2.922 -6.752 8.085 1.00 0.00 H new ATOM 0 HG2 ARG A 19 4.480 -7.228 9.950 1.00 0.00 H new ATOM 0 HG3 ARG A 19 4.691 -5.516 10.258 1.00 0.00 H new ATOM 0 HD2 ARG A 19 2.171 -5.359 10.669 1.00 0.00 H new ATOM 0 HD3 ARG A 19 2.095 -7.105 10.543 1.00 0.00 H new ATOM 0 HE ARG A 19 3.099 -5.556 12.813 1.00 0.00 H new ATOM 0 HH11 ARG A 19 3.338 -8.658 11.086 1.00 0.00 H new ATOM 0 HH12 ARG A 19 3.887 -9.546 12.512 1.00 0.00 H new ATOM 0 HH21 ARG A 19 3.805 -6.719 14.653 1.00 0.00 H new ATOM 0 HH22 ARG A 19 4.151 -8.448 14.532 1.00 0.00 H new ATOM 346 N LYS A 20 5.293 -7.959 6.514 1.00 0.00 N ATOM 347 CA LYS A 20 5.964 -9.248 6.370 1.00 0.00 C ATOM 348 C LYS A 20 7.155 -9.138 5.416 1.00 0.00 C ATOM 349 O LYS A 20 8.278 -9.467 5.789 1.00 0.00 O ATOM 350 CB LYS A 20 4.958 -10.286 5.863 1.00 0.00 C ATOM 351 CG LYS A 20 3.973 -10.635 6.986 1.00 0.00 C ATOM 352 CD LYS A 20 3.068 -11.799 6.555 1.00 0.00 C ATOM 353 CE LYS A 20 1.975 -11.312 5.593 1.00 0.00 C ATOM 354 NZ LYS A 20 1.050 -10.379 6.262 1.00 0.00 N ATOM 0 H LYS A 20 4.592 -7.770 5.797 1.00 0.00 H new ATOM 0 HA LYS A 20 6.347 -9.562 7.341 1.00 0.00 H new ATOM 0 HB2 LYS A 20 4.419 -9.894 5.001 1.00 0.00 H new ATOM 0 HB3 LYS A 20 5.481 -11.183 5.532 1.00 0.00 H new ATOM 0 HG2 LYS A 20 4.521 -10.905 7.889 1.00 0.00 H new ATOM 0 HG3 LYS A 20 3.365 -9.764 7.231 1.00 0.00 H new ATOM 0 HD2 LYS A 20 3.666 -12.571 6.072 1.00 0.00 H new ATOM 0 HD3 LYS A 20 2.610 -12.254 7.433 1.00 0.00 H new ATOM 0 HE2 LYS A 20 2.435 -10.820 4.736 1.00 0.00 H new ATOM 0 HE3 LYS A 20 1.418 -12.167 5.209 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 0.208 -10.239 5.668 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 0.764 -10.773 7.181 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 1.525 -9.466 6.410 1.00 0.00 H new ATOM 368 N TYR A 21 6.907 -8.683 4.181 1.00 0.00 N ATOM 369 CA TYR A 21 7.954 -8.562 3.172 1.00 0.00 C ATOM 370 C TYR A 21 8.998 -7.524 3.598 1.00 0.00 C ATOM 371 O TYR A 21 10.179 -7.679 3.294 1.00 0.00 O ATOM 372 CB TYR A 21 7.324 -8.168 1.830 1.00 0.00 C ATOM 373 CG TYR A 21 6.682 -9.334 1.102 1.00 0.00 C ATOM 374 CD1 TYR A 21 5.394 -9.773 1.462 1.00 0.00 C ATOM 375 CD2 TYR A 21 7.377 -9.982 0.062 1.00 0.00 C ATOM 376 CE1 TYR A 21 4.804 -10.854 0.787 1.00 0.00 C ATOM 377 CE2 TYR A 21 6.783 -11.063 -0.612 1.00 0.00 C ATOM 378 CZ TYR A 21 5.499 -11.499 -0.249 1.00 0.00 C ATOM 379 OH TYR A 21 4.927 -12.550 -0.905 1.00 0.00 O ATOM 0 H TYR A 21 5.983 -8.392 3.861 1.00 0.00 H new ATOM 0 HA TYR A 21 8.458 -9.522 3.065 1.00 0.00 H new ATOM 0 HB2 TYR A 21 6.572 -7.398 2.002 1.00 0.00 H new ATOM 0 HB3 TYR A 21 8.091 -7.728 1.192 1.00 0.00 H new ATOM 0 HD1 TYR A 21 4.859 -9.278 2.259 1.00 0.00 H new ATOM 0 HD2 TYR A 21 8.366 -9.648 -0.217 1.00 0.00 H new ATOM 0 HE1 TYR A 21 3.816 -11.189 1.065 1.00 0.00 H new ATOM 0 HE2 TYR A 21 7.315 -11.559 -1.410 1.00 0.00 H new ATOM 0 HH TYR A 21 5.542 -12.880 -1.593 1.00 0.00 H new ATOM 389 N GLY A 22 8.559 -6.470 4.298 1.00 0.00 N ATOM 390 CA GLY A 22 9.446 -5.409 4.749 1.00 0.00 C ATOM 391 C GLY A 22 9.482 -4.288 3.712 1.00 0.00 C ATOM 392 O GLY A 22 9.370 -4.545 2.510 1.00 0.00 O ATOM 0 H GLY A 22 7.583 -6.336 4.563 1.00 0.00 H new ATOM 0 HA2 GLY A 22 9.103 -5.019 5.707 1.00 0.00 H new ATOM 0 HA3 GLY A 22 10.450 -5.804 4.906 1.00 0.00 H new ATOM 396 N GLU A 23 9.637 -3.042 4.175 1.00 0.00 N ATOM 397 CA GLU A 23 9.693 -1.894 3.281 1.00 0.00 C ATOM 398 C GLU A 23 10.909 -2.019 2.366 1.00 0.00 C ATOM 399 O GLU A 23 11.994 -2.394 2.808 1.00 0.00 O ATOM 400 CB GLU A 23 9.728 -0.579 4.077 1.00 0.00 C ATOM 401 CG GLU A 23 10.657 -0.687 5.295 1.00 0.00 C ATOM 402 CD GLU A 23 9.868 -1.050 6.548 1.00 0.00 C ATOM 403 OE1 GLU A 23 9.331 -0.109 7.174 1.00 0.00 O ATOM 404 OE2 GLU A 23 9.812 -2.263 6.851 1.00 0.00 O ATOM 0 H GLU A 23 9.725 -2.810 5.164 1.00 0.00 H new ATOM 0 HA GLU A 23 8.793 -1.877 2.667 1.00 0.00 H new ATOM 0 HB2 GLU A 23 10.066 0.231 3.430 1.00 0.00 H new ATOM 0 HB3 GLU A 23 8.721 -0.324 4.407 1.00 0.00 H new ATOM 0 HG2 GLU A 23 11.421 -1.442 5.109 1.00 0.00 H new ATOM 0 HG3 GLU A 23 11.175 0.260 5.448 1.00 0.00 H new ATOM 411 N GLY A 24 10.710 -1.707 1.083 1.00 0.00 N ATOM 412 CA GLY A 24 11.752 -1.809 0.076 1.00 0.00 C ATOM 413 C GLY A 24 11.173 -2.487 -1.155 1.00 0.00 C ATOM 414 O GLY A 24 11.320 -1.992 -2.271 1.00 0.00 O ATOM 0 H GLY A 24 9.816 -1.376 0.719 1.00 0.00 H new ATOM 0 HA2 GLY A 24 12.129 -0.819 -0.180 1.00 0.00 H new ATOM 0 HA3 GLY A 24 12.596 -2.381 0.461 1.00 0.00 H new ATOM 418 N ASN A 25 10.499 -3.622 -0.942 1.00 0.00 N ATOM 419 CA ASN A 25 9.848 -4.349 -2.014 1.00 0.00 C ATOM 420 C ASN A 25 8.498 -3.699 -2.290 1.00 0.00 C ATOM 421 O ASN A 25 7.628 -3.702 -1.425 1.00 0.00 O ATOM 422 CB ASN A 25 9.666 -5.815 -1.607 1.00 0.00 C ATOM 423 CG ASN A 25 11.009 -6.532 -1.508 1.00 0.00 C ATOM 424 OD1 ASN A 25 11.455 -6.868 -0.418 1.00 0.00 O ATOM 425 ND2 ASN A 25 11.651 -6.766 -2.654 1.00 0.00 N ATOM 0 H ASN A 25 10.395 -4.053 -0.023 1.00 0.00 H new ATOM 0 HA ASN A 25 10.457 -4.318 -2.917 1.00 0.00 H new ATOM 0 HB2 ASN A 25 9.151 -5.867 -0.648 1.00 0.00 H new ATOM 0 HB3 ASN A 25 9.033 -6.322 -2.336 1.00 0.00 H new ATOM 0 HD21 ASN A 25 12.552 -7.243 -2.645 1.00 0.00 H new ATOM 0 HD22 ASN A 25 11.240 -6.468 -3.539 1.00 0.00 H new ATOM 432 N TRP A 26 8.328 -3.143 -3.496 1.00 0.00 N ATOM 433 CA TRP A 26 7.085 -2.489 -3.883 1.00 0.00 C ATOM 434 C TRP A 26 6.595 -3.086 -5.196 1.00 0.00 C ATOM 435 O TRP A 26 5.510 -3.661 -5.250 1.00 0.00 O ATOM 436 CB TRP A 26 7.322 -0.982 -4.010 1.00 0.00 C ATOM 437 CG TRP A 26 8.015 -0.367 -2.836 1.00 0.00 C ATOM 438 CD1 TRP A 26 9.243 0.176 -2.851 1.00 0.00 C ATOM 439 CD2 TRP A 26 7.549 -0.229 -1.460 1.00 0.00 C ATOM 440 NE1 TRP A 26 9.594 0.638 -1.606 1.00 0.00 N ATOM 441 CE2 TRP A 26 8.577 0.414 -0.697 1.00 0.00 C ATOM 442 CE3 TRP A 26 6.366 -0.579 -0.769 1.00 0.00 C ATOM 443 CZ2 TRP A 26 8.439 0.687 0.665 1.00 0.00 C ATOM 444 CZ3 TRP A 26 6.223 -0.299 0.606 1.00 0.00 C ATOM 445 CH2 TRP A 26 7.257 0.329 1.321 1.00 0.00 C ATOM 0 H TRP A 26 9.045 -3.137 -4.221 1.00 0.00 H new ATOM 0 HA TRP A 26 6.319 -2.649 -3.125 1.00 0.00 H new ATOM 0 HB2 TRP A 26 7.913 -0.793 -4.906 1.00 0.00 H new ATOM 0 HB3 TRP A 26 6.362 -0.486 -4.151 1.00 0.00 H new ATOM 0 HD1 TRP A 26 9.872 0.241 -3.727 1.00 0.00 H new ATOM 0 HE1 TRP A 26 10.483 1.085 -1.383 1.00 0.00 H new ATOM 0 HE3 TRP A 26 5.562 -1.067 -1.301 1.00 0.00 H new ATOM 0 HZ2 TRP A 26 9.238 1.170 1.207 1.00 0.00 H new ATOM 0 HZ3 TRP A 26 5.310 -0.570 1.114 1.00 0.00 H new ATOM 0 HH2 TRP A 26 7.139 0.535 2.375 1.00 0.00 H new ATOM 456 N SER A 27 7.403 -2.963 -6.257 1.00 0.00 N ATOM 457 CA SER A 27 7.065 -3.531 -7.552 1.00 0.00 C ATOM 458 C SER A 27 6.856 -5.035 -7.397 1.00 0.00 C ATOM 459 O SER A 27 5.936 -5.600 -7.979 1.00 0.00 O ATOM 460 CB SER A 27 8.192 -3.240 -8.546 1.00 0.00 C ATOM 461 OG SER A 27 8.405 -1.847 -8.623 1.00 0.00 O ATOM 0 H SER A 27 8.297 -2.472 -6.235 1.00 0.00 H new ATOM 0 HA SER A 27 6.146 -3.084 -7.931 1.00 0.00 H new ATOM 0 HB2 SER A 27 9.107 -3.741 -8.231 1.00 0.00 H new ATOM 0 HB3 SER A 27 7.935 -3.634 -9.529 1.00 0.00 H new ATOM 0 HG SER A 27 9.128 -1.661 -9.258 1.00 0.00 H new ATOM 467 N LYS A 28 7.718 -5.677 -6.599 1.00 0.00 N ATOM 468 CA LYS A 28 7.622 -7.102 -6.346 1.00 0.00 C ATOM 469 C LYS A 28 6.380 -7.394 -5.503 1.00 0.00 C ATOM 470 O LYS A 28 5.682 -8.375 -5.749 1.00 0.00 O ATOM 471 CB LYS A 28 8.896 -7.574 -5.633 1.00 0.00 C ATOM 472 CG LYS A 28 9.017 -9.099 -5.746 1.00 0.00 C ATOM 473 CD LYS A 28 10.309 -9.573 -5.066 1.00 0.00 C ATOM 474 CE LYS A 28 10.073 -9.789 -3.565 1.00 0.00 C ATOM 475 NZ LYS A 28 9.363 -11.058 -3.313 1.00 0.00 N ATOM 0 H LYS A 28 8.492 -5.219 -6.118 1.00 0.00 H new ATOM 0 HA LYS A 28 7.528 -7.643 -7.287 1.00 0.00 H new ATOM 0 HB2 LYS A 28 9.770 -7.096 -6.076 1.00 0.00 H new ATOM 0 HB3 LYS A 28 8.868 -7.278 -4.584 1.00 0.00 H new ATOM 0 HG2 LYS A 28 8.155 -9.576 -5.281 1.00 0.00 H new ATOM 0 HG3 LYS A 28 9.018 -9.396 -6.795 1.00 0.00 H new ATOM 0 HD2 LYS A 28 10.650 -10.501 -5.525 1.00 0.00 H new ATOM 0 HD3 LYS A 28 11.098 -8.836 -5.215 1.00 0.00 H new ATOM 0 HE2 LYS A 28 11.029 -9.794 -3.041 1.00 0.00 H new ATOM 0 HE3 LYS A 28 9.493 -8.959 -3.162 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 9.127 -11.129 -2.303 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 8.488 -11.084 -3.875 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 9.972 -11.856 -3.584 1.00 0.00 H new ATOM 489 N ILE A 29 6.102 -6.539 -4.506 1.00 0.00 N ATOM 490 CA ILE A 29 4.944 -6.721 -3.639 1.00 0.00 C ATOM 491 C ILE A 29 3.660 -6.666 -4.470 1.00 0.00 C ATOM 492 O ILE A 29 2.704 -7.361 -4.160 1.00 0.00 O ATOM 493 CB ILE A 29 4.957 -5.660 -2.506 1.00 0.00 C ATOM 494 CG1 ILE A 29 4.952 -6.387 -1.150 1.00 0.00 C ATOM 495 CG2 ILE A 29 3.736 -4.726 -2.596 1.00 0.00 C ATOM 496 CD1 ILE A 29 4.877 -5.381 0.002 1.00 0.00 C ATOM 0 H ILE A 29 6.667 -5.718 -4.287 1.00 0.00 H new ATOM 0 HA ILE A 29 4.986 -7.702 -3.165 1.00 0.00 H new ATOM 0 HB ILE A 29 5.853 -5.048 -2.610 1.00 0.00 H new ATOM 0 HG12 ILE A 29 4.103 -7.069 -1.100 1.00 0.00 H new ATOM 0 HG13 ILE A 29 5.853 -6.993 -1.053 1.00 0.00 H new ATOM 0 HG21 ILE A 29 3.776 -3.995 -1.788 1.00 0.00 H new ATOM 0 HG22 ILE A 29 3.744 -4.208 -3.555 1.00 0.00 H new ATOM 0 HG23 ILE A 29 2.822 -5.313 -2.509 1.00 0.00 H new ATOM 0 HD11 ILE A 29 4.875 -5.915 0.952 1.00 0.00 H new ATOM 0 HD12 ILE A 29 5.740 -4.717 -0.038 1.00 0.00 H new ATOM 0 HD13 ILE A 29 3.963 -4.794 -0.086 1.00 0.00 H new ATOM 508 N LEU A 30 3.645 -5.846 -5.530 1.00 0.00 N ATOM 509 CA LEU A 30 2.478 -5.720 -6.391 1.00 0.00 C ATOM 510 C LEU A 30 2.141 -7.073 -7.031 1.00 0.00 C ATOM 511 O LEU A 30 0.972 -7.365 -7.279 1.00 0.00 O ATOM 512 CB LEU A 30 2.757 -4.654 -7.461 1.00 0.00 C ATOM 513 CG LEU A 30 1.467 -4.322 -8.230 1.00 0.00 C ATOM 514 CD1 LEU A 30 1.357 -2.806 -8.420 1.00 0.00 C ATOM 515 CD2 LEU A 30 1.490 -5.001 -9.604 1.00 0.00 C ATOM 0 H LEU A 30 4.434 -5.262 -5.806 1.00 0.00 H new ATOM 0 HA LEU A 30 1.615 -5.410 -5.801 1.00 0.00 H new ATOM 0 HB2 LEU A 30 3.152 -3.753 -6.992 1.00 0.00 H new ATOM 0 HB3 LEU A 30 3.519 -5.013 -8.153 1.00 0.00 H new ATOM 0 HG LEU A 30 0.611 -4.684 -7.660 1.00 0.00 H new ATOM 0 HD11 LEU A 30 0.442 -2.573 -8.965 1.00 0.00 H new ATOM 0 HD12 LEU A 30 1.333 -2.318 -7.446 1.00 0.00 H new ATOM 0 HD13 LEU A 30 2.217 -2.447 -8.985 1.00 0.00 H new ATOM 0 HD21 LEU A 30 0.574 -4.762 -10.143 1.00 0.00 H new ATOM 0 HD22 LEU A 30 2.349 -4.644 -10.172 1.00 0.00 H new ATOM 0 HD23 LEU A 30 1.564 -6.081 -9.475 1.00 0.00 H new ATOM 527 N LEU A 31 3.164 -7.899 -7.295 1.00 0.00 N ATOM 528 CA LEU A 31 2.963 -9.208 -7.902 1.00 0.00 C ATOM 529 C LEU A 31 2.275 -10.144 -6.908 1.00 0.00 C ATOM 530 O LEU A 31 1.252 -10.746 -7.230 1.00 0.00 O ATOM 531 CB LEU A 31 4.313 -9.798 -8.339 1.00 0.00 C ATOM 532 CG LEU A 31 5.030 -8.856 -9.320 1.00 0.00 C ATOM 533 CD1 LEU A 31 6.346 -9.499 -9.764 1.00 0.00 C ATOM 534 CD2 LEU A 31 4.151 -8.599 -10.550 1.00 0.00 C ATOM 0 H LEU A 31 4.139 -7.676 -7.094 1.00 0.00 H new ATOM 0 HA LEU A 31 2.327 -9.098 -8.780 1.00 0.00 H new ATOM 0 HB2 LEU A 31 4.941 -9.966 -7.464 1.00 0.00 H new ATOM 0 HB3 LEU A 31 4.155 -10.769 -8.809 1.00 0.00 H new ATOM 0 HG LEU A 31 5.227 -7.907 -8.822 1.00 0.00 H new ATOM 0 HD11 LEU A 31 6.859 -8.835 -10.460 1.00 0.00 H new ATOM 0 HD12 LEU A 31 6.979 -9.671 -8.893 1.00 0.00 H new ATOM 0 HD13 LEU A 31 6.139 -10.450 -10.255 1.00 0.00 H new ATOM 0 HD21 LEU A 31 4.671 -7.930 -11.236 1.00 0.00 H new ATOM 0 HD22 LEU A 31 3.943 -9.544 -11.052 1.00 0.00 H new ATOM 0 HD23 LEU A 31 3.213 -8.140 -10.237 1.00 0.00 H new ATOM 546 N HIS A 32 2.842 -10.269 -5.701 1.00 0.00 N ATOM 547 CA HIS A 32 2.288 -11.142 -4.674 1.00 0.00 C ATOM 548 C HIS A 32 0.957 -10.578 -4.180 1.00 0.00 C ATOM 549 O HIS A 32 -0.084 -11.218 -4.318 1.00 0.00 O ATOM 550 CB HIS A 32 3.289 -11.270 -3.520 1.00 0.00 C ATOM 551 CG HIS A 32 4.672 -11.641 -3.986 1.00 0.00 C ATOM 552 ND1 HIS A 32 4.981 -12.890 -4.514 1.00 0.00 N ATOM 553 CD2 HIS A 32 5.851 -10.946 -4.014 1.00 0.00 C ATOM 554 CE1 HIS A 32 6.295 -12.868 -4.817 1.00 0.00 C ATOM 555 NE2 HIS A 32 6.887 -11.707 -4.535 1.00 0.00 N ATOM 0 H HIS A 32 3.687 -9.772 -5.417 1.00 0.00 H new ATOM 0 HA HIS A 32 2.107 -12.133 -5.090 1.00 0.00 H new ATOM 0 HB2 HIS A 32 3.334 -10.325 -2.978 1.00 0.00 H new ATOM 0 HB3 HIS A 32 2.933 -12.024 -2.818 1.00 0.00 H new ATOM 0 HD1 HIS A 32 4.339 -13.671 -4.646 1.00 0.00 H new ATOM 0 HD2 HIS A 32 5.961 -9.928 -3.672 1.00 0.00 H new ATOM 0 HE1 HIS A 32 6.818 -13.710 -5.247 1.00 0.00 H new ATOM 563 N TYR A 33 1.002 -9.374 -3.607 1.00 0.00 N ATOM 564 CA TYR A 33 -0.178 -8.701 -3.100 1.00 0.00 C ATOM 565 C TYR A 33 -0.801 -7.890 -4.236 1.00 0.00 C ATOM 566 O TYR A 33 -0.319 -6.809 -4.567 1.00 0.00 O ATOM 567 CB TYR A 33 0.220 -7.803 -1.923 1.00 0.00 C ATOM 568 CG TYR A 33 0.197 -8.516 -0.582 1.00 0.00 C ATOM 569 CD1 TYR A 33 0.917 -9.714 -0.393 1.00 0.00 C ATOM 570 CD2 TYR A 33 -0.550 -7.981 0.476 1.00 0.00 C ATOM 571 CE1 TYR A 33 0.877 -10.368 0.852 1.00 0.00 C ATOM 572 CE2 TYR A 33 -0.593 -8.637 1.715 1.00 0.00 C ATOM 573 CZ TYR A 33 0.119 -9.828 1.905 1.00 0.00 C ATOM 574 OH TYR A 33 0.075 -10.458 3.114 1.00 0.00 O ATOM 0 H TYR A 33 1.864 -8.843 -3.485 1.00 0.00 H new ATOM 0 HA TYR A 33 -0.913 -9.421 -2.741 1.00 0.00 H new ATOM 0 HB2 TYR A 33 1.221 -7.409 -2.099 1.00 0.00 H new ATOM 0 HB3 TYR A 33 -0.456 -6.949 -1.883 1.00 0.00 H new ATOM 0 HD1 TYR A 33 1.498 -10.129 -1.203 1.00 0.00 H new ATOM 0 HD2 TYR A 33 -1.095 -7.059 0.337 1.00 0.00 H new ATOM 0 HE1 TYR A 33 1.429 -11.285 0.998 1.00 0.00 H new ATOM 0 HE2 TYR A 33 -1.176 -8.223 2.524 1.00 0.00 H new ATOM 0 HH TYR A 33 -0.327 -9.861 3.779 1.00 0.00 H new ATOM 584 N LYS A 34 -1.869 -8.431 -4.833 1.00 0.00 N ATOM 585 CA LYS A 34 -2.543 -7.799 -5.960 1.00 0.00 C ATOM 586 C LYS A 34 -3.048 -6.398 -5.598 1.00 0.00 C ATOM 587 O LYS A 34 -3.345 -6.113 -4.436 1.00 0.00 O ATOM 588 CB LYS A 34 -3.705 -8.691 -6.421 1.00 0.00 C ATOM 589 CG LYS A 34 -4.780 -8.776 -5.327 1.00 0.00 C ATOM 590 CD LYS A 34 -5.908 -9.704 -5.791 1.00 0.00 C ATOM 591 CE LYS A 34 -6.954 -9.853 -4.680 1.00 0.00 C ATOM 592 NZ LYS A 34 -7.616 -8.566 -4.390 1.00 0.00 N ATOM 0 H LYS A 34 -2.285 -9.317 -4.545 1.00 0.00 H new ATOM 0 HA LYS A 34 -1.827 -7.684 -6.774 1.00 0.00 H new ATOM 0 HB2 LYS A 34 -4.139 -8.289 -7.336 1.00 0.00 H new ATOM 0 HB3 LYS A 34 -3.335 -9.689 -6.655 1.00 0.00 H new ATOM 0 HG2 LYS A 34 -4.343 -9.151 -4.401 1.00 0.00 H new ATOM 0 HG3 LYS A 34 -5.176 -7.783 -5.113 1.00 0.00 H new ATOM 0 HD2 LYS A 34 -6.375 -9.301 -6.690 1.00 0.00 H new ATOM 0 HD3 LYS A 34 -5.502 -10.681 -6.053 1.00 0.00 H new ATOM 0 HE2 LYS A 34 -7.701 -10.590 -4.977 1.00 0.00 H new ATOM 0 HE3 LYS A 34 -6.476 -10.230 -3.776 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 -8.458 -8.733 -3.803 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 -6.957 -7.944 -3.880 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 -7.900 -8.113 -5.282 1.00 0.00 H new ATOM 606 N PHE A 35 -3.148 -5.537 -6.621 1.00 0.00 N ATOM 607 CA PHE A 35 -3.631 -4.171 -6.476 1.00 0.00 C ATOM 608 C PHE A 35 -4.202 -3.713 -7.818 1.00 0.00 C ATOM 609 O PHE A 35 -4.165 -4.467 -8.792 1.00 0.00 O ATOM 610 CB PHE A 35 -2.475 -3.260 -6.040 1.00 0.00 C ATOM 611 CG PHE A 35 -2.224 -3.266 -4.547 1.00 0.00 C ATOM 612 CD1 PHE A 35 -3.185 -2.729 -3.670 1.00 0.00 C ATOM 613 CD2 PHE A 35 -1.029 -3.803 -4.034 1.00 0.00 C ATOM 614 CE1 PHE A 35 -2.952 -2.731 -2.284 1.00 0.00 C ATOM 615 CE2 PHE A 35 -0.798 -3.806 -2.648 1.00 0.00 C ATOM 616 CZ PHE A 35 -1.758 -3.270 -1.774 1.00 0.00 C ATOM 0 H PHE A 35 -2.892 -5.779 -7.578 1.00 0.00 H new ATOM 0 HA PHE A 35 -4.411 -4.122 -5.716 1.00 0.00 H new ATOM 0 HB2 PHE A 35 -1.565 -3.571 -6.553 1.00 0.00 H new ATOM 0 HB3 PHE A 35 -2.688 -2.240 -6.359 1.00 0.00 H new ATOM 0 HD1 PHE A 35 -4.102 -2.315 -4.062 1.00 0.00 H new ATOM 0 HD2 PHE A 35 -0.289 -4.213 -4.706 1.00 0.00 H new ATOM 0 HE1 PHE A 35 -3.690 -2.319 -1.611 1.00 0.00 H new ATOM 0 HE2 PHE A 35 0.118 -4.221 -2.254 1.00 0.00 H new ATOM 0 HZ PHE A 35 -1.579 -3.272 -0.709 1.00 0.00 H new ATOM 626 N ASN A 36 -4.726 -2.479 -7.876 1.00 0.00 N ATOM 627 CA ASN A 36 -5.283 -1.938 -9.110 1.00 0.00 C ATOM 628 C ASN A 36 -4.164 -1.251 -9.909 1.00 0.00 C ATOM 629 O ASN A 36 -3.084 -1.822 -10.059 1.00 0.00 O ATOM 630 CB ASN A 36 -6.460 -0.994 -8.788 1.00 0.00 C ATOM 631 CG ASN A 36 -6.038 0.212 -7.950 1.00 0.00 C ATOM 632 OD1 ASN A 36 -5.742 1.276 -8.489 1.00 0.00 O ATOM 633 ND2 ASN A 36 -6.024 0.056 -6.631 1.00 0.00 N ATOM 0 H ASN A 36 -4.772 -1.843 -7.080 1.00 0.00 H new ATOM 0 HA ASN A 36 -5.686 -2.737 -9.732 1.00 0.00 H new ATOM 0 HB2 ASN A 36 -6.906 -0.646 -9.720 1.00 0.00 H new ATOM 0 HB3 ASN A 36 -7.231 -1.550 -8.254 1.00 0.00 H new ATOM 0 HD21 ASN A 36 -5.761 0.836 -6.028 1.00 0.00 H new ATOM 0 HD22 ASN A 36 -6.276 -0.843 -6.221 1.00 0.00 H new ATOM 640 N ASN A 37 -4.412 -0.040 -10.424 1.00 0.00 N ATOM 641 CA ASN A 37 -3.423 0.687 -11.213 1.00 0.00 C ATOM 642 C ASN A 37 -2.391 1.345 -10.290 1.00 0.00 C ATOM 643 O ASN A 37 -2.230 2.564 -10.308 1.00 0.00 O ATOM 644 CB ASN A 37 -4.134 1.740 -12.073 1.00 0.00 C ATOM 645 CG ASN A 37 -5.090 1.095 -13.075 1.00 0.00 C ATOM 646 OD1 ASN A 37 -5.090 -0.120 -13.252 1.00 0.00 O ATOM 647 ND2 ASN A 37 -5.909 1.916 -13.733 1.00 0.00 N ATOM 0 H ASN A 37 -5.296 0.455 -10.304 1.00 0.00 H new ATOM 0 HA ASN A 37 -2.897 -0.007 -11.868 1.00 0.00 H new ATOM 0 HB2 ASN A 37 -4.688 2.423 -11.429 1.00 0.00 H new ATOM 0 HB3 ASN A 37 -3.393 2.335 -12.607 1.00 0.00 H new ATOM 0 HD21 ASN A 37 -6.569 1.540 -14.414 1.00 0.00 H new ATOM 0 HD22 ASN A 37 -5.876 2.920 -13.555 1.00 0.00 H new ATOM 654 N ARG A 38 -1.693 0.530 -9.490 1.00 0.00 N ATOM 655 CA ARG A 38 -0.661 1.017 -8.583 1.00 0.00 C ATOM 656 C ARG A 38 0.711 0.777 -9.212 1.00 0.00 C ATOM 657 O ARG A 38 0.821 0.030 -10.185 1.00 0.00 O ATOM 658 CB ARG A 38 -0.783 0.290 -7.239 1.00 0.00 C ATOM 659 CG ARG A 38 -2.114 0.649 -6.565 1.00 0.00 C ATOM 660 CD ARG A 38 -1.978 1.973 -5.804 1.00 0.00 C ATOM 661 NE ARG A 38 -3.296 2.567 -5.532 1.00 0.00 N ATOM 662 CZ ARG A 38 -4.208 2.012 -4.713 1.00 0.00 C ATOM 663 NH1 ARG A 38 -3.925 0.895 -4.033 1.00 0.00 N ATOM 664 NH2 ARG A 38 -5.412 2.575 -4.574 1.00 0.00 N ATOM 0 H ARG A 38 -1.831 -0.480 -9.457 1.00 0.00 H new ATOM 0 HA ARG A 38 -0.783 2.086 -8.409 1.00 0.00 H new ATOM 0 HB2 ARG A 38 -0.723 -0.787 -7.393 1.00 0.00 H new ATOM 0 HB3 ARG A 38 0.048 0.566 -6.590 1.00 0.00 H new ATOM 0 HG2 ARG A 38 -2.900 0.731 -7.315 1.00 0.00 H new ATOM 0 HG3 ARG A 38 -2.409 -0.145 -5.879 1.00 0.00 H new ATOM 0 HD2 ARG A 38 -1.452 1.803 -4.865 1.00 0.00 H new ATOM 0 HD3 ARG A 38 -1.375 2.670 -6.386 1.00 0.00 H new ATOM 0 HE ARG A 38 -3.531 3.448 -5.989 1.00 0.00 H new ATOM 0 HH11 ARG A 38 -3.010 0.455 -4.133 1.00 0.00 H new ATOM 0 HH12 ARG A 38 -4.624 0.483 -3.415 1.00 0.00 H new ATOM 0 HH21 ARG A 38 -5.640 3.426 -5.089 1.00 0.00 H new ATOM 0 HH22 ARG A 38 -6.103 2.154 -3.953 1.00 0.00 H new ATOM 678 N THR A 39 1.757 1.414 -8.662 1.00 0.00 N ATOM 679 CA THR A 39 3.110 1.280 -9.194 1.00 0.00 C ATOM 680 C THR A 39 4.059 0.780 -8.101 1.00 0.00 C ATOM 681 O THR A 39 4.183 -0.425 -7.889 1.00 0.00 O ATOM 682 CB THR A 39 3.571 2.636 -9.752 1.00 0.00 C ATOM 683 OG1 THR A 39 3.334 3.653 -8.799 1.00 0.00 O ATOM 684 CG2 THR A 39 2.802 2.956 -11.036 1.00 0.00 C ATOM 0 H THR A 39 1.685 2.026 -7.849 1.00 0.00 H new ATOM 0 HA THR A 39 3.118 0.548 -10.002 1.00 0.00 H new ATOM 0 HB THR A 39 4.638 2.585 -9.970 1.00 0.00 H new ATOM 0 HG1 THR A 39 4.134 4.213 -8.713 1.00 0.00 H new ATOM 0 HG21 THR A 39 3.132 3.918 -11.428 1.00 0.00 H new ATOM 0 HG22 THR A 39 2.991 2.179 -11.776 1.00 0.00 H new ATOM 0 HG23 THR A 39 1.735 2.999 -10.820 1.00 0.00 H new ATOM 692 N SER A 40 4.732 1.711 -7.419 1.00 0.00 N ATOM 693 CA SER A 40 5.688 1.378 -6.375 1.00 0.00 C ATOM 694 C SER A 40 5.819 2.557 -5.420 1.00 0.00 C ATOM 695 O SER A 40 5.640 2.405 -4.212 1.00 0.00 O ATOM 696 CB SER A 40 7.038 1.045 -7.015 1.00 0.00 C ATOM 697 OG SER A 40 7.370 2.031 -7.972 1.00 0.00 O ATOM 0 H SER A 40 4.625 2.713 -7.579 1.00 0.00 H new ATOM 0 HA SER A 40 5.345 0.510 -5.813 1.00 0.00 H new ATOM 0 HB2 SER A 40 7.811 0.994 -6.249 1.00 0.00 H new ATOM 0 HB3 SER A 40 6.994 0.065 -7.489 1.00 0.00 H new ATOM 0 HG SER A 40 8.235 1.815 -8.378 1.00 0.00 H new ATOM 703 N VAL A 41 6.126 3.738 -5.973 1.00 0.00 N ATOM 704 CA VAL A 41 6.259 4.956 -5.188 1.00 0.00 C ATOM 705 C VAL A 41 4.972 5.190 -4.393 1.00 0.00 C ATOM 706 O VAL A 41 5.022 5.624 -3.245 1.00 0.00 O ATOM 707 CB VAL A 41 6.550 6.136 -6.129 1.00 0.00 C ATOM 708 CG1 VAL A 41 6.639 7.436 -5.322 1.00 0.00 C ATOM 709 CG2 VAL A 41 7.881 5.903 -6.854 1.00 0.00 C ATOM 0 H VAL A 41 6.287 3.868 -6.972 1.00 0.00 H new ATOM 0 HA VAL A 41 7.086 4.863 -4.484 1.00 0.00 H new ATOM 0 HB VAL A 41 5.743 6.214 -6.858 1.00 0.00 H new ATOM 0 HG11 VAL A 41 6.845 8.268 -5.995 1.00 0.00 H new ATOM 0 HG12 VAL A 41 5.694 7.611 -4.808 1.00 0.00 H new ATOM 0 HG13 VAL A 41 7.441 7.355 -4.589 1.00 0.00 H new ATOM 0 HG21 VAL A 41 8.084 6.741 -7.520 1.00 0.00 H new ATOM 0 HG22 VAL A 41 8.684 5.818 -6.122 1.00 0.00 H new ATOM 0 HG23 VAL A 41 7.822 4.983 -7.436 1.00 0.00 H new ATOM 719 N MET A 42 3.822 4.891 -5.015 1.00 0.00 N ATOM 720 CA MET A 42 2.523 5.047 -4.377 1.00 0.00 C ATOM 721 C MET A 42 2.507 4.332 -3.022 1.00 0.00 C ATOM 722 O MET A 42 2.048 4.894 -2.029 1.00 0.00 O ATOM 723 CB MET A 42 1.438 4.473 -5.299 1.00 0.00 C ATOM 724 CG MET A 42 1.206 5.411 -6.487 1.00 0.00 C ATOM 725 SD MET A 42 0.386 6.966 -6.045 1.00 0.00 S ATOM 726 CE MET A 42 0.315 7.727 -7.686 1.00 0.00 C ATOM 0 H MET A 42 3.775 4.536 -5.970 1.00 0.00 H new ATOM 0 HA MET A 42 2.327 6.105 -4.204 1.00 0.00 H new ATOM 0 HB2 MET A 42 1.738 3.488 -5.657 1.00 0.00 H new ATOM 0 HB3 MET A 42 0.510 4.341 -4.743 1.00 0.00 H new ATOM 0 HG2 MET A 42 2.166 5.637 -6.952 1.00 0.00 H new ATOM 0 HG3 MET A 42 0.604 4.894 -7.234 1.00 0.00 H new ATOM 0 HE1 MET A 42 -0.164 8.704 -7.614 1.00 0.00 H new ATOM 0 HE2 MET A 42 1.326 7.846 -8.076 1.00 0.00 H new ATOM 0 HE3 MET A 42 -0.260 7.090 -8.358 1.00 0.00 H new ATOM 736 N LEU A 43 3.009 3.093 -2.987 1.00 0.00 N ATOM 737 CA LEU A 43 3.040 2.302 -1.767 1.00 0.00 C ATOM 738 C LEU A 43 4.120 2.837 -0.828 1.00 0.00 C ATOM 739 O LEU A 43 3.876 3.022 0.364 1.00 0.00 O ATOM 740 CB LEU A 43 3.330 0.831 -2.109 1.00 0.00 C ATOM 741 CG LEU A 43 2.125 0.175 -2.805 1.00 0.00 C ATOM 742 CD1 LEU A 43 2.111 0.520 -4.297 1.00 0.00 C ATOM 743 CD2 LEU A 43 2.218 -1.344 -2.642 1.00 0.00 C ATOM 0 H LEU A 43 3.401 2.619 -3.801 1.00 0.00 H new ATOM 0 HA LEU A 43 2.071 2.371 -1.272 1.00 0.00 H new ATOM 0 HB2 LEU A 43 4.205 0.771 -2.757 1.00 0.00 H new ATOM 0 HB3 LEU A 43 3.570 0.283 -1.198 1.00 0.00 H new ATOM 0 HG LEU A 43 1.208 0.549 -2.349 1.00 0.00 H new ATOM 0 HD11 LEU A 43 1.251 0.047 -4.772 1.00 0.00 H new ATOM 0 HD12 LEU A 43 2.044 1.601 -4.420 1.00 0.00 H new ATOM 0 HD13 LEU A 43 3.028 0.158 -4.763 1.00 0.00 H new ATOM 0 HD21 LEU A 43 1.367 -1.815 -3.133 1.00 0.00 H new ATOM 0 HD22 LEU A 43 3.142 -1.703 -3.095 1.00 0.00 H new ATOM 0 HD23 LEU A 43 2.211 -1.597 -1.582 1.00 0.00 H new ATOM 755 N LYS A 44 5.317 3.070 -1.378 1.00 0.00 N ATOM 756 CA LYS A 44 6.464 3.529 -0.609 1.00 0.00 C ATOM 757 C LYS A 44 6.124 4.768 0.219 1.00 0.00 C ATOM 758 O LYS A 44 6.304 4.765 1.435 1.00 0.00 O ATOM 759 CB LYS A 44 7.616 3.828 -1.577 1.00 0.00 C ATOM 760 CG LYS A 44 8.884 4.184 -0.795 1.00 0.00 C ATOM 761 CD LYS A 44 10.015 4.496 -1.778 1.00 0.00 C ATOM 762 CE LYS A 44 11.288 4.847 -1.003 1.00 0.00 C ATOM 763 NZ LYS A 44 12.381 5.215 -1.922 1.00 0.00 N ATOM 0 H LYS A 44 5.511 2.943 -2.371 1.00 0.00 H new ATOM 0 HA LYS A 44 6.758 2.747 0.091 1.00 0.00 H new ATOM 0 HB2 LYS A 44 7.802 2.961 -2.211 1.00 0.00 H new ATOM 0 HB3 LYS A 44 7.343 4.652 -2.236 1.00 0.00 H new ATOM 0 HG2 LYS A 44 8.699 5.044 -0.152 1.00 0.00 H new ATOM 0 HG3 LYS A 44 9.169 3.356 -0.146 1.00 0.00 H new ATOM 0 HD2 LYS A 44 10.196 3.637 -2.424 1.00 0.00 H new ATOM 0 HD3 LYS A 44 9.730 5.326 -2.424 1.00 0.00 H new ATOM 0 HE2 LYS A 44 11.087 5.674 -0.322 1.00 0.00 H new ATOM 0 HE3 LYS A 44 11.592 3.997 -0.392 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 13.233 5.449 -1.373 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 12.586 4.416 -2.555 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 12.096 6.040 -2.487 1.00 0.00 H new ATOM 777 N ASP A 45 5.651 5.829 -0.438 1.00 0.00 N ATOM 778 CA ASP A 45 5.364 7.084 0.241 1.00 0.00 C ATOM 779 C ASP A 45 4.268 6.908 1.288 1.00 0.00 C ATOM 780 O ASP A 45 4.414 7.373 2.412 1.00 0.00 O ATOM 781 CB ASP A 45 4.970 8.154 -0.783 1.00 0.00 C ATOM 782 CG ASP A 45 6.204 8.902 -1.277 1.00 0.00 C ATOM 783 OD1 ASP A 45 6.886 9.504 -0.414 1.00 0.00 O ATOM 784 OD2 ASP A 45 6.442 8.860 -2.501 1.00 0.00 O ATOM 0 H ASP A 45 5.460 5.839 -1.440 1.00 0.00 H new ATOM 0 HA ASP A 45 6.266 7.408 0.761 1.00 0.00 H new ATOM 0 HB2 ASP A 45 4.458 7.688 -1.625 1.00 0.00 H new ATOM 0 HB3 ASP A 45 4.268 8.856 -0.332 1.00 0.00 H new ATOM 789 N ARG A 46 3.168 6.246 0.927 1.00 0.00 N ATOM 790 CA ARG A 46 2.060 6.057 1.852 1.00 0.00 C ATOM 791 C ARG A 46 2.512 5.291 3.098 1.00 0.00 C ATOM 792 O ARG A 46 2.049 5.586 4.200 1.00 0.00 O ATOM 793 CB ARG A 46 0.919 5.329 1.141 1.00 0.00 C ATOM 794 CG ARG A 46 0.148 6.333 0.283 1.00 0.00 C ATOM 795 CD ARG A 46 -0.948 5.615 -0.502 1.00 0.00 C ATOM 796 NE ARG A 46 -1.837 6.587 -1.155 1.00 0.00 N ATOM 797 CZ ARG A 46 -2.870 7.187 -0.529 1.00 0.00 C ATOM 798 NH1 ARG A 46 -3.135 6.916 0.757 1.00 0.00 N ATOM 799 NH2 ARG A 46 -3.635 8.061 -1.196 1.00 0.00 N ATOM 0 H ARG A 46 3.025 5.835 0.004 1.00 0.00 H new ATOM 0 HA ARG A 46 1.703 7.032 2.182 1.00 0.00 H new ATOM 0 HB2 ARG A 46 1.314 4.526 0.518 1.00 0.00 H new ATOM 0 HB3 ARG A 46 0.254 4.868 1.871 1.00 0.00 H new ATOM 0 HG2 ARG A 46 -0.292 7.103 0.917 1.00 0.00 H new ATOM 0 HG3 ARG A 46 0.829 6.836 -0.404 1.00 0.00 H new ATOM 0 HD2 ARG A 46 -0.499 4.964 -1.252 1.00 0.00 H new ATOM 0 HD3 ARG A 46 -1.526 4.978 0.168 1.00 0.00 H new ATOM 0 HE ARG A 46 -1.663 6.820 -2.133 1.00 0.00 H new ATOM 0 HH11 ARG A 46 -2.554 6.252 1.269 1.00 0.00 H new ATOM 0 HH12 ARG A 46 -3.918 7.374 1.224 1.00 0.00 H new ATOM 0 HH21 ARG A 46 -3.435 8.271 -2.174 1.00 0.00 H new ATOM 0 HH22 ARG A 46 -4.417 8.517 -0.726 1.00 0.00 H new ATOM 813 N TRP A 47 3.411 4.315 2.933 1.00 0.00 N ATOM 814 CA TRP A 47 3.889 3.522 4.058 1.00 0.00 C ATOM 815 C TRP A 47 4.644 4.394 5.069 1.00 0.00 C ATOM 816 O TRP A 47 4.671 4.061 6.247 1.00 0.00 O ATOM 817 CB TRP A 47 4.789 2.392 3.558 1.00 0.00 C ATOM 818 CG TRP A 47 5.380 1.559 4.656 1.00 0.00 C ATOM 819 CD1 TRP A 47 6.685 1.490 4.972 1.00 0.00 C ATOM 820 CD2 TRP A 47 4.706 0.684 5.612 1.00 0.00 C ATOM 821 NE1 TRP A 47 6.890 0.647 6.038 1.00 0.00 N ATOM 822 CE2 TRP A 47 5.694 0.116 6.481 1.00 0.00 C ATOM 823 CE3 TRP A 47 3.362 0.307 5.845 1.00 0.00 C ATOM 824 CZ2 TRP A 47 5.369 -0.771 7.510 1.00 0.00 C ATOM 825 CZ3 TRP A 47 3.030 -0.585 6.888 1.00 0.00 C ATOM 826 CH2 TRP A 47 4.031 -1.123 7.715 1.00 0.00 C ATOM 0 H TRP A 47 3.818 4.060 2.033 1.00 0.00 H new ATOM 0 HA TRP A 47 3.024 3.093 4.564 1.00 0.00 H new ATOM 0 HB2 TRP A 47 4.212 1.747 2.895 1.00 0.00 H new ATOM 0 HB3 TRP A 47 5.597 2.819 2.964 1.00 0.00 H new ATOM 0 HD1 TRP A 47 7.468 2.026 4.457 1.00 0.00 H new ATOM 0 HE1 TRP A 47 7.802 0.441 6.447 1.00 0.00 H new ATOM 0 HE3 TRP A 47 2.580 0.707 5.217 1.00 0.00 H new ATOM 0 HZ2 TRP A 47 6.143 -1.181 8.141 1.00 0.00 H new ATOM 0 HZ3 TRP A 47 1.998 -0.856 7.052 1.00 0.00 H new ATOM 0 HH2 TRP A 47 3.767 -1.807 8.508 1.00 0.00 H new ATOM 837 N ARG A 48 5.261 5.502 4.616 1.00 0.00 N ATOM 838 CA ARG A 48 6.023 6.378 5.509 1.00 0.00 C ATOM 839 C ARG A 48 5.183 6.733 6.736 1.00 0.00 C ATOM 840 O ARG A 48 5.601 6.481 7.869 1.00 0.00 O ATOM 841 CB ARG A 48 6.442 7.659 4.771 1.00 0.00 C ATOM 842 CG ARG A 48 7.442 7.327 3.655 1.00 0.00 C ATOM 843 CD ARG A 48 7.588 8.528 2.714 1.00 0.00 C ATOM 844 NE ARG A 48 8.233 9.660 3.384 1.00 0.00 N ATOM 845 CZ ARG A 48 8.426 10.850 2.785 1.00 0.00 C ATOM 846 NH1 ARG A 48 8.039 11.040 1.514 1.00 0.00 N ATOM 847 NH2 ARG A 48 9.006 11.850 3.460 1.00 0.00 N ATOM 0 H ARG A 48 5.244 5.805 3.642 1.00 0.00 H new ATOM 0 HA ARG A 48 6.921 5.851 5.833 1.00 0.00 H new ATOM 0 HB2 ARG A 48 5.564 8.147 4.349 1.00 0.00 H new ATOM 0 HB3 ARG A 48 6.890 8.362 5.473 1.00 0.00 H new ATOM 0 HG2 ARG A 48 8.410 7.071 4.086 1.00 0.00 H new ATOM 0 HG3 ARG A 48 7.101 6.455 3.097 1.00 0.00 H new ATOM 0 HD2 ARG A 48 8.174 8.239 1.841 1.00 0.00 H new ATOM 0 HD3 ARG A 48 6.605 8.830 2.352 1.00 0.00 H new ATOM 0 HE ARG A 48 8.550 9.541 4.346 1.00 0.00 H new ATOM 0 HH11 ARG A 48 7.596 10.281 0.997 1.00 0.00 H new ATOM 0 HH12 ARG A 48 8.188 11.944 1.065 1.00 0.00 H new ATOM 0 HH21 ARG A 48 9.301 11.709 4.426 1.00 0.00 H new ATOM 0 HH22 ARG A 48 9.153 12.752 3.008 1.00 0.00 H new ATOM 861 N THR A 49 4.001 7.318 6.505 1.00 0.00 N ATOM 862 CA THR A 49 3.109 7.715 7.585 1.00 0.00 C ATOM 863 C THR A 49 2.289 6.512 8.061 1.00 0.00 C ATOM 864 O THR A 49 2.056 6.363 9.260 1.00 0.00 O ATOM 865 CB THR A 49 2.206 8.873 7.116 1.00 0.00 C ATOM 866 OG1 THR A 49 1.436 9.334 8.204 1.00 0.00 O ATOM 867 CG2 THR A 49 1.268 8.423 5.989 1.00 0.00 C ATOM 0 H THR A 49 3.645 7.525 5.572 1.00 0.00 H new ATOM 0 HA THR A 49 3.695 8.069 8.433 1.00 0.00 H new ATOM 0 HB THR A 49 2.843 9.672 6.736 1.00 0.00 H new ATOM 0 HG1 THR A 49 0.862 10.071 7.909 1.00 0.00 H new ATOM 0 HG21 THR A 49 0.644 9.261 5.679 1.00 0.00 H new ATOM 0 HG22 THR A 49 1.858 8.077 5.141 1.00 0.00 H new ATOM 0 HG23 THR A 49 0.635 7.611 6.345 1.00 0.00 H new ATOM 875 N MET A 50 1.856 5.650 7.128 1.00 0.00 N ATOM 876 CA MET A 50 1.053 4.480 7.469 1.00 0.00 C ATOM 877 C MET A 50 1.961 3.322 7.906 1.00 0.00 C ATOM 878 O MET A 50 1.709 2.170 7.563 1.00 0.00 O ATOM 879 CB MET A 50 0.196 4.091 6.252 1.00 0.00 C ATOM 880 CG MET A 50 -1.036 3.291 6.701 1.00 0.00 C ATOM 881 SD MET A 50 -2.244 4.250 7.658 1.00 0.00 S ATOM 882 CE MET A 50 -2.876 5.332 6.351 1.00 0.00 C ATOM 0 H MET A 50 2.052 5.747 6.132 1.00 0.00 H new ATOM 0 HA MET A 50 0.393 4.712 8.305 1.00 0.00 H new ATOM 0 HB2 MET A 50 -0.119 4.988 5.719 1.00 0.00 H new ATOM 0 HB3 MET A 50 0.789 3.498 5.556 1.00 0.00 H new ATOM 0 HG2 MET A 50 -1.530 2.883 5.819 1.00 0.00 H new ATOM 0 HG3 MET A 50 -0.705 2.444 7.302 1.00 0.00 H new ATOM 0 HE1 MET A 50 -3.792 5.815 6.690 1.00 0.00 H new ATOM 0 HE2 MET A 50 -2.131 6.092 6.116 1.00 0.00 H new ATOM 0 HE3 MET A 50 -3.086 4.741 5.459 1.00 0.00 H new ATOM 892 N LYS A 51 3.015 3.635 8.669 1.00 0.00 N ATOM 893 CA LYS A 51 3.947 2.633 9.160 1.00 0.00 C ATOM 894 C LYS A 51 3.432 2.061 10.472 1.00 0.00 C ATOM 895 O LYS A 51 3.472 0.853 10.694 1.00 0.00 O ATOM 896 CB LYS A 51 5.323 3.282 9.345 1.00 0.00 C ATOM 897 CG LYS A 51 6.329 2.248 9.859 1.00 0.00 C ATOM 898 CD LYS A 51 7.762 2.729 9.588 1.00 0.00 C ATOM 899 CE LYS A 51 8.011 4.085 10.265 1.00 0.00 C ATOM 900 NZ LYS A 51 7.711 5.210 9.354 1.00 0.00 N ATOM 0 H LYS A 51 3.239 4.587 8.958 1.00 0.00 H new ATOM 0 HA LYS A 51 4.038 1.816 8.444 1.00 0.00 H new ATOM 0 HB2 LYS A 51 5.668 3.697 8.398 1.00 0.00 H new ATOM 0 HB3 LYS A 51 5.251 4.111 10.049 1.00 0.00 H new ATOM 0 HG2 LYS A 51 6.186 2.089 10.928 1.00 0.00 H new ATOM 0 HG3 LYS A 51 6.160 1.289 9.369 1.00 0.00 H new ATOM 0 HD2 LYS A 51 8.475 1.994 9.960 1.00 0.00 H new ATOM 0 HD3 LYS A 51 7.926 2.817 8.514 1.00 0.00 H new ATOM 0 HE2 LYS A 51 7.393 4.165 11.159 1.00 0.00 H new ATOM 0 HE3 LYS A 51 9.050 4.145 10.589 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 8.366 5.995 9.545 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 7.823 4.898 8.368 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 6.733 5.530 9.507 1.00 0.00 H new