USER MOD reduce.3.24.130724 H: found=0, std=0, add=496, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 497 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 59 SER OG : rot 180:sc= 0.118 USER MOD Set 1.2: A 62 SER OG : rot 108:sc= 0.00238 USER MOD Set 2.1: A 17 LYS NZ :NH3+ 161:sc= 0.96 (180deg=0) USER MOD Set 2.2: A 19 ASN : amide:sc= 0.823 K(o=1.8,f=-2.9) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 30 GLN : amide:sc= 1.22 K(o=1.2,f=-0.75) USER MOD Single : A 34 SER OG : rot 180:sc= 0.613 USER MOD Single : A 36 THR OG1 : rot 75:sc= 1.23 USER MOD Single : A 37 GLN : amide:sc= 0.39 K(o=0.39,f=-4.6!) USER MOD Single : A 39 LYS NZ :NH3+ -105:sc= 0.889 (180deg=0.00172) USER MOD Single : A 42 SER OG : rot 150:sc= 0 USER MOD Single : A 46 TYR OH : rot 180:sc= 0 USER MOD Single : A 48 THR OG1 : rot 180:sc= 0 USER MOD Single : A 49 LYS NZ :NH3+ 168:sc= -0.02 (180deg=-0.166) USER MOD Single : A 50 GLN : amide:sc= 0 X(o=0,f=-0.43) USER MOD Single : A 55 MET CE :methyl 160:sc= -0.0409 (180deg=-1.01) USER MOD Single : A 56 THR OG1 : rot 180:sc= 0 USER MOD Single : A 60 MET CE :methyl -151:sc= -0.219 (180deg=-0.546) USER MOD Single : A 67 THR OG1 : rot 180:sc= 0.0453 USER MOD Single : A 73 SER OG : rot -47:sc= 0.134 USER MOD ----------------------------------------------------------------- ATOM 152 N TYR A 13 -6.325 5.160 -5.000 1.00 0.00 N ATOM 153 CA TYR A 13 -5.428 4.845 -3.904 1.00 0.00 C ATOM 154 C TYR A 13 -6.108 5.302 -2.619 1.00 0.00 C ATOM 155 O TYR A 13 -6.092 6.494 -2.289 1.00 0.00 O ATOM 156 CB TYR A 13 -4.109 5.606 -4.064 1.00 0.00 C ATOM 157 CG TYR A 13 -3.221 5.194 -5.215 1.00 0.00 C ATOM 158 CD1 TYR A 13 -3.522 5.635 -6.511 1.00 0.00 C ATOM 159 CD2 TYR A 13 -2.056 4.439 -4.990 1.00 0.00 C ATOM 160 CE1 TYR A 13 -2.733 5.244 -7.599 1.00 0.00 C ATOM 161 CE2 TYR A 13 -1.245 4.059 -6.073 1.00 0.00 C ATOM 162 CZ TYR A 13 -1.603 4.428 -7.387 1.00 0.00 C ATOM 163 OH TYR A 13 -0.856 4.011 -8.441 1.00 0.00 O ATOM 0 HA TYR A 13 -5.214 3.776 -3.886 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -4.339 6.666 -4.175 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -3.540 5.498 -3.140 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -4.371 6.283 -6.672 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -1.785 4.151 -3.985 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -2.989 5.566 -8.598 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -0.347 3.484 -5.899 1.00 0.00 H new ATOM 0 HH TYR A 13 -0.114 3.458 -8.118 1.00 0.00 H new ATOM 173 N ASP A 14 -6.684 4.365 -1.881 1.00 0.00 N ATOM 174 CA ASP A 14 -7.142 4.634 -0.533 1.00 0.00 C ATOM 175 C ASP A 14 -5.919 4.496 0.369 1.00 0.00 C ATOM 176 O ASP A 14 -5.229 3.473 0.308 1.00 0.00 O ATOM 177 CB ASP A 14 -8.221 3.638 -0.116 1.00 0.00 C ATOM 178 CG ASP A 14 -9.007 4.173 1.076 1.00 0.00 C ATOM 179 OD1 ASP A 14 -8.400 4.763 1.997 1.00 0.00 O ATOM 180 OD2 ASP A 14 -10.254 4.068 1.067 1.00 0.00 O ATOM 0 H ASP A 14 -6.844 3.409 -2.198 1.00 0.00 H new ATOM 0 HA ASP A 14 -7.582 5.629 -0.462 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -8.896 3.453 -0.951 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -7.763 2.683 0.141 1.00 0.00 H new ATOM 185 N LYS A 15 -5.601 5.525 1.156 1.00 0.00 N ATOM 186 CA LYS A 15 -4.489 5.475 2.110 1.00 0.00 C ATOM 187 C LYS A 15 -4.910 5.029 3.500 1.00 0.00 C ATOM 188 O LYS A 15 -4.035 4.868 4.351 1.00 0.00 O ATOM 189 CB LYS A 15 -3.718 6.809 2.171 1.00 0.00 C ATOM 190 CG LYS A 15 -4.611 8.034 2.205 1.00 0.00 C ATOM 191 CD LYS A 15 -3.903 9.166 2.949 1.00 0.00 C ATOM 192 CE LYS A 15 -4.731 10.441 2.842 1.00 0.00 C ATOM 193 NZ LYS A 15 -4.231 11.512 3.731 1.00 0.00 N ATOM 0 H LYS A 15 -6.103 6.413 1.151 1.00 0.00 H new ATOM 0 HA LYS A 15 -3.813 4.711 1.727 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -3.083 6.810 3.057 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -3.059 6.876 1.306 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -4.853 8.348 1.190 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -5.554 7.795 2.698 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -3.765 8.896 3.996 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -2.911 9.328 2.528 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -4.720 10.793 1.811 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -5.769 10.220 3.092 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -4.826 12.358 3.623 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -4.266 11.188 4.719 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -3.249 11.744 3.477 1.00 0.00 H new ATOM 207 N GLU A 16 -6.198 4.831 3.737 1.00 0.00 N ATOM 208 CA GLU A 16 -6.783 4.567 5.039 1.00 0.00 C ATOM 209 C GLU A 16 -7.364 3.143 5.036 1.00 0.00 C ATOM 210 O GLU A 16 -7.018 2.364 5.922 1.00 0.00 O ATOM 211 CB GLU A 16 -7.788 5.698 5.353 1.00 0.00 C ATOM 212 CG GLU A 16 -7.070 7.060 5.514 1.00 0.00 C ATOM 213 CD GLU A 16 -7.952 8.315 5.378 1.00 0.00 C ATOM 214 OE1 GLU A 16 -9.099 8.374 5.876 1.00 0.00 O ATOM 215 OE2 GLU A 16 -7.486 9.307 4.758 1.00 0.00 O ATOM 0 H GLU A 16 -6.894 4.851 2.992 1.00 0.00 H new ATOM 0 HA GLU A 16 -6.055 4.581 5.850 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -8.525 5.765 4.553 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -8.332 5.461 6.267 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -6.592 7.082 6.494 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -6.275 7.118 4.771 1.00 0.00 H new ATOM 222 N LYS A 17 -8.154 2.735 4.027 1.00 0.00 N ATOM 223 CA LYS A 17 -8.635 1.346 3.952 1.00 0.00 C ATOM 224 C LYS A 17 -7.467 0.390 3.713 1.00 0.00 C ATOM 225 O LYS A 17 -6.541 0.694 2.955 1.00 0.00 O ATOM 226 CB LYS A 17 -9.781 1.157 2.933 1.00 0.00 C ATOM 227 CG LYS A 17 -9.401 0.638 1.536 1.00 0.00 C ATOM 228 CD LYS A 17 -10.538 0.735 0.504 1.00 0.00 C ATOM 229 CE LYS A 17 -11.529 -0.435 0.599 1.00 0.00 C ATOM 230 NZ LYS A 17 -11.206 -1.545 -0.328 1.00 0.00 N ATOM 0 H LYS A 17 -8.468 3.336 3.265 1.00 0.00 H new ATOM 0 HA LYS A 17 -9.076 1.099 4.918 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -10.506 0.467 3.364 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -10.286 2.115 2.811 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -8.543 1.202 1.171 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -9.087 -0.402 1.619 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -11.075 1.673 0.649 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -10.111 0.763 -0.499 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -11.538 -0.814 1.621 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -12.534 -0.071 0.385 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -11.685 -2.412 -0.011 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -11.528 -1.302 -1.286 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -10.178 -1.701 -0.338 1.00 0.00 H new ATOM 244 N LEU A 18 -7.522 -0.790 4.328 1.00 0.00 N ATOM 245 CA LEU A 18 -6.502 -1.806 4.248 1.00 0.00 C ATOM 246 C LEU A 18 -6.649 -2.518 2.912 1.00 0.00 C ATOM 247 O LEU A 18 -7.475 -3.430 2.790 1.00 0.00 O ATOM 248 CB LEU A 18 -6.639 -2.757 5.448 1.00 0.00 C ATOM 249 CG LEU A 18 -6.806 -2.079 6.821 1.00 0.00 C ATOM 250 CD1 LEU A 18 -5.788 -0.965 7.055 1.00 0.00 C ATOM 251 CD2 LEU A 18 -8.217 -1.568 7.129 1.00 0.00 C ATOM 0 H LEU A 18 -8.311 -1.064 4.914 1.00 0.00 H new ATOM 0 HA LEU A 18 -5.501 -1.378 4.295 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -7.497 -3.407 5.277 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -5.757 -3.397 5.484 1.00 0.00 H new ATOM 0 HG LEU A 18 -6.615 -2.892 7.522 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -5.952 -0.522 8.038 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -4.780 -1.377 7.007 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -5.904 -0.199 6.288 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -8.230 -1.108 8.117 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -8.508 -0.830 6.381 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -8.919 -2.402 7.108 1.00 0.00 H new ATOM 263 N ASN A 19 -5.908 -2.065 1.901 1.00 0.00 N ATOM 264 CA ASN A 19 -6.104 -2.465 0.504 1.00 0.00 C ATOM 265 C ASN A 19 -4.812 -2.878 -0.195 1.00 0.00 C ATOM 266 O ASN A 19 -4.862 -3.209 -1.381 1.00 0.00 O ATOM 267 CB ASN A 19 -6.729 -1.315 -0.300 1.00 0.00 C ATOM 268 CG ASN A 19 -7.759 -1.811 -1.304 1.00 0.00 C ATOM 269 OD1 ASN A 19 -8.657 -2.571 -0.959 1.00 0.00 O ATOM 270 ND2 ASN A 19 -7.729 -1.359 -2.542 1.00 0.00 N ATOM 0 H ASN A 19 -5.144 -1.401 2.029 1.00 0.00 H new ATOM 0 HA ASN A 19 -6.765 -3.331 0.537 1.00 0.00 H new ATOM 0 HB2 ASN A 19 -7.201 -0.610 0.384 1.00 0.00 H new ATOM 0 HB3 ASN A 19 -5.943 -0.772 -0.826 1.00 0.00 H new ATOM 0 HD21 ASN A 19 -8.450 -1.642 -3.206 1.00 0.00 H new ATOM 0 HD22 ASN A 19 -6.985 -0.726 -2.836 1.00 0.00 H new ATOM 277 N TRP A 20 -3.675 -2.843 0.503 1.00 0.00 N ATOM 278 CA TRP A 20 -2.357 -3.001 -0.091 1.00 0.00 C ATOM 279 C TRP A 20 -1.614 -4.118 0.624 1.00 0.00 C ATOM 280 O TRP A 20 -1.586 -4.158 1.854 1.00 0.00 O ATOM 281 CB TRP A 20 -1.617 -1.667 -0.005 1.00 0.00 C ATOM 282 CG TRP A 20 -2.251 -0.577 -0.807 1.00 0.00 C ATOM 283 CD1 TRP A 20 -3.190 0.300 -0.385 1.00 0.00 C ATOM 284 CD2 TRP A 20 -2.003 -0.261 -2.202 1.00 0.00 C ATOM 285 NE1 TRP A 20 -3.558 1.121 -1.434 1.00 0.00 N ATOM 286 CE2 TRP A 20 -2.845 0.823 -2.583 1.00 0.00 C ATOM 287 CE3 TRP A 20 -1.127 -0.790 -3.171 1.00 0.00 C ATOM 288 CZ2 TRP A 20 -2.806 1.363 -3.877 1.00 0.00 C ATOM 289 CZ3 TRP A 20 -1.067 -0.245 -4.466 1.00 0.00 C ATOM 290 CH2 TRP A 20 -1.900 0.833 -4.816 1.00 0.00 C ATOM 0 H TRP A 20 -3.650 -2.701 1.513 1.00 0.00 H new ATOM 0 HA TRP A 20 -2.432 -3.279 -1.142 1.00 0.00 H new ATOM 0 HB2 TRP A 20 -1.566 -1.356 1.038 1.00 0.00 H new ATOM 0 HB3 TRP A 20 -0.591 -1.808 -0.346 1.00 0.00 H new ATOM 0 HD1 TRP A 20 -3.590 0.351 0.617 1.00 0.00 H new ATOM 0 HE1 TRP A 20 -4.265 1.853 -1.370 1.00 0.00 H new ATOM 0 HE3 TRP A 20 -0.493 -1.626 -2.915 1.00 0.00 H new ATOM 0 HZ2 TRP A 20 -3.463 2.176 -4.150 1.00 0.00 H new ATOM 0 HZ3 TRP A 20 -0.381 -0.655 -5.192 1.00 0.00 H new ATOM 0 HH2 TRP A 20 -1.845 1.256 -5.808 1.00 0.00 H new ATOM 301 N LEU A 21 -1.045 -5.040 -0.143 1.00 0.00 N ATOM 302 CA LEU A 21 -0.339 -6.226 0.324 1.00 0.00 C ATOM 303 C LEU A 21 1.153 -6.035 0.073 1.00 0.00 C ATOM 304 O LEU A 21 1.539 -5.280 -0.826 1.00 0.00 O ATOM 305 CB LEU A 21 -0.841 -7.447 -0.470 1.00 0.00 C ATOM 306 CG LEU A 21 -2.320 -7.810 -0.232 1.00 0.00 C ATOM 307 CD1 LEU A 21 -2.794 -8.793 -1.303 1.00 0.00 C ATOM 308 CD2 LEU A 21 -2.538 -8.431 1.152 1.00 0.00 C ATOM 0 H LEU A 21 -1.065 -4.977 -1.161 1.00 0.00 H new ATOM 0 HA LEU A 21 -0.518 -6.382 1.388 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -0.695 -7.256 -1.533 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -0.224 -8.308 -0.213 1.00 0.00 H new ATOM 0 HG LEU A 21 -2.896 -6.887 -0.287 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -3.840 -9.045 -1.128 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -2.690 -8.337 -2.287 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -2.190 -9.699 -1.258 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -3.593 -8.672 1.280 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -1.944 -9.341 1.240 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -2.232 -7.722 1.921 1.00 0.00 H new ATOM 320 N TYR A 22 1.991 -6.766 0.811 1.00 0.00 N ATOM 321 CA TYR A 22 3.390 -6.960 0.456 1.00 0.00 C ATOM 322 C TYR A 22 3.794 -8.395 0.754 1.00 0.00 C ATOM 323 O TYR A 22 3.217 -9.039 1.629 1.00 0.00 O ATOM 324 CB TYR A 22 4.308 -5.963 1.177 1.00 0.00 C ATOM 325 CG TYR A 22 4.485 -6.119 2.678 1.00 0.00 C ATOM 326 CD1 TYR A 22 5.442 -7.018 3.190 1.00 0.00 C ATOM 327 CD2 TYR A 22 3.787 -5.271 3.558 1.00 0.00 C ATOM 328 CE1 TYR A 22 5.700 -7.063 4.573 1.00 0.00 C ATOM 329 CE2 TYR A 22 4.045 -5.313 4.940 1.00 0.00 C ATOM 330 CZ TYR A 22 4.988 -6.225 5.459 1.00 0.00 C ATOM 331 OH TYR A 22 5.206 -6.265 6.804 1.00 0.00 O ATOM 0 H TYR A 22 1.714 -7.239 1.671 1.00 0.00 H new ATOM 0 HA TYR A 22 3.504 -6.771 -0.611 1.00 0.00 H new ATOM 0 HB2 TYR A 22 5.294 -6.022 0.716 1.00 0.00 H new ATOM 0 HB3 TYR A 22 3.927 -4.960 0.987 1.00 0.00 H new ATOM 0 HD1 TYR A 22 5.978 -7.674 2.520 1.00 0.00 H new ATOM 0 HD2 TYR A 22 3.049 -4.584 3.170 1.00 0.00 H new ATOM 0 HE1 TYR A 22 6.446 -7.742 4.958 1.00 0.00 H new ATOM 0 HE2 TYR A 22 3.519 -4.645 5.606 1.00 0.00 H new ATOM 0 HH TYR A 22 4.623 -5.615 7.249 1.00 0.00 H new ATOM 341 N LYS A 23 4.811 -8.892 0.047 1.00 0.00 N ATOM 342 CA LYS A 23 5.487 -10.128 0.398 1.00 0.00 C ATOM 343 C LYS A 23 6.675 -9.746 1.260 1.00 0.00 C ATOM 344 O LYS A 23 7.437 -8.855 0.873 1.00 0.00 O ATOM 345 CB LYS A 23 5.997 -10.883 -0.836 1.00 0.00 C ATOM 346 CG LYS A 23 5.944 -12.396 -0.553 1.00 0.00 C ATOM 347 CD LYS A 23 7.147 -13.188 -1.079 1.00 0.00 C ATOM 348 CE LYS A 23 6.932 -13.737 -2.490 1.00 0.00 C ATOM 349 NZ LYS A 23 8.147 -13.632 -3.316 1.00 0.00 N ATOM 0 H LYS A 23 5.185 -8.441 -0.788 1.00 0.00 H new ATOM 0 HA LYS A 23 4.787 -10.786 0.913 1.00 0.00 H new ATOM 0 HB2 LYS A 23 5.386 -10.641 -1.705 1.00 0.00 H new ATOM 0 HB3 LYS A 23 7.017 -10.579 -1.069 1.00 0.00 H new ATOM 0 HG2 LYS A 23 5.869 -12.548 0.524 1.00 0.00 H new ATOM 0 HG3 LYS A 23 5.036 -12.803 -0.997 1.00 0.00 H new ATOM 0 HD2 LYS A 23 8.027 -12.545 -1.076 1.00 0.00 H new ATOM 0 HD3 LYS A 23 7.354 -14.016 -0.401 1.00 0.00 H new ATOM 0 HE2 LYS A 23 6.624 -14.781 -2.429 1.00 0.00 H new ATOM 0 HE3 LYS A 23 6.119 -13.192 -2.971 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 7.957 -14.015 -4.264 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 8.427 -12.634 -3.396 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 8.916 -14.173 -2.872 1.00 0.00 H new ATOM 363 N ASP A 24 6.816 -10.363 2.421 1.00 0.00 N ATOM 364 CA ASP A 24 7.993 -10.173 3.253 1.00 0.00 C ATOM 365 C ASP A 24 9.144 -11.076 2.773 1.00 0.00 C ATOM 366 O ASP A 24 8.934 -11.978 1.951 1.00 0.00 O ATOM 367 CB ASP A 24 7.637 -10.368 4.735 1.00 0.00 C ATOM 368 CG ASP A 24 7.436 -11.799 5.211 1.00 0.00 C ATOM 369 OD1 ASP A 24 7.706 -12.757 4.457 1.00 0.00 O ATOM 370 OD2 ASP A 24 7.015 -11.916 6.383 1.00 0.00 O ATOM 0 H ASP A 24 6.125 -11.004 2.811 1.00 0.00 H new ATOM 0 HA ASP A 24 8.350 -9.148 3.155 1.00 0.00 H new ATOM 0 HB2 ASP A 24 8.427 -9.918 5.336 1.00 0.00 H new ATOM 0 HB3 ASP A 24 6.723 -9.810 4.941 1.00 0.00 H new ATOM 375 N PRO A 25 10.377 -10.855 3.266 1.00 0.00 N ATOM 376 CA PRO A 25 11.525 -11.700 2.952 1.00 0.00 C ATOM 377 C PRO A 25 11.459 -13.123 3.533 1.00 0.00 C ATOM 378 O PRO A 25 12.222 -13.976 3.072 1.00 0.00 O ATOM 379 CB PRO A 25 12.753 -10.960 3.499 1.00 0.00 C ATOM 380 CG PRO A 25 12.284 -9.525 3.697 1.00 0.00 C ATOM 381 CD PRO A 25 10.802 -9.677 4.009 1.00 0.00 C ATOM 0 HA PRO A 25 11.558 -11.855 1.874 1.00 0.00 H new ATOM 0 HB2 PRO A 25 13.094 -11.398 4.437 1.00 0.00 H new ATOM 0 HB3 PRO A 25 13.589 -11.011 2.801 1.00 0.00 H new ATOM 0 HG2 PRO A 25 12.818 -9.037 4.512 1.00 0.00 H new ATOM 0 HG3 PRO A 25 12.447 -8.922 2.803 1.00 0.00 H new ATOM 0 HD2 PRO A 25 10.635 -9.804 5.079 1.00 0.00 H new ATOM 0 HD3 PRO A 25 10.242 -8.794 3.702 1.00 0.00 H new ATOM 389 N GLN A 26 10.587 -13.405 4.514 1.00 0.00 N ATOM 390 CA GLN A 26 10.364 -14.768 5.005 1.00 0.00 C ATOM 391 C GLN A 26 9.625 -15.595 3.945 1.00 0.00 C ATOM 392 O GLN A 26 9.681 -16.831 3.973 1.00 0.00 O ATOM 393 CB GLN A 26 9.555 -14.753 6.316 1.00 0.00 C ATOM 394 CG GLN A 26 10.345 -14.278 7.544 1.00 0.00 C ATOM 395 CD GLN A 26 9.574 -13.211 8.317 1.00 0.00 C ATOM 396 OE1 GLN A 26 8.632 -13.500 9.052 1.00 0.00 O ATOM 397 NE2 GLN A 26 9.949 -11.948 8.176 1.00 0.00 N ATOM 0 H GLN A 26 10.022 -12.698 4.984 1.00 0.00 H new ATOM 0 HA GLN A 26 11.334 -15.223 5.204 1.00 0.00 H new ATOM 0 HB2 GLN A 26 8.687 -14.107 6.186 1.00 0.00 H new ATOM 0 HB3 GLN A 26 9.179 -15.758 6.508 1.00 0.00 H new ATOM 0 HG2 GLN A 26 10.552 -15.126 8.197 1.00 0.00 H new ATOM 0 HG3 GLN A 26 11.308 -13.877 7.228 1.00 0.00 H new ATOM 0 HE21 GLN A 26 10.731 -11.713 7.565 1.00 0.00 H new ATOM 0 HE22 GLN A 26 9.455 -11.210 8.679 1.00 0.00 H new ATOM 406 N GLY A 27 8.968 -14.938 2.990 1.00 0.00 N ATOM 407 CA GLY A 27 8.268 -15.553 1.884 1.00 0.00 C ATOM 408 C GLY A 27 6.775 -15.658 2.171 1.00 0.00 C ATOM 409 O GLY A 27 6.169 -16.658 1.771 1.00 0.00 O ATOM 0 H GLY A 27 8.912 -13.920 2.973 1.00 0.00 H new ATOM 0 HA2 GLY A 27 8.427 -14.968 0.978 1.00 0.00 H new ATOM 0 HA3 GLY A 27 8.677 -16.546 1.698 1.00 0.00 H new ATOM 413 N LEU A 28 6.199 -14.700 2.906 1.00 0.00 N ATOM 414 CA LEU A 28 4.799 -14.668 3.318 1.00 0.00 C ATOM 415 C LEU A 28 4.174 -13.382 2.794 1.00 0.00 C ATOM 416 O LEU A 28 4.789 -12.318 2.868 1.00 0.00 O ATOM 417 CB LEU A 28 4.682 -14.684 4.856 1.00 0.00 C ATOM 418 CG LEU A 28 4.897 -16.024 5.581 1.00 0.00 C ATOM 419 CD1 LEU A 28 4.042 -17.148 4.978 1.00 0.00 C ATOM 420 CD2 LEU A 28 6.364 -16.436 5.651 1.00 0.00 C ATOM 0 H LEU A 28 6.723 -13.892 3.243 1.00 0.00 H new ATOM 0 HA LEU A 28 4.289 -15.544 2.918 1.00 0.00 H new ATOM 0 HB2 LEU A 28 5.403 -13.969 5.254 1.00 0.00 H new ATOM 0 HB3 LEU A 28 3.690 -14.317 5.120 1.00 0.00 H new ATOM 0 HG LEU A 28 4.565 -15.860 6.606 1.00 0.00 H new ATOM 0 HD11 LEU A 28 4.225 -18.076 5.520 1.00 0.00 H new ATOM 0 HD12 LEU A 28 2.987 -16.885 5.056 1.00 0.00 H new ATOM 0 HD13 LEU A 28 4.306 -17.283 3.929 1.00 0.00 H new ATOM 0 HD21 LEU A 28 6.450 -17.389 6.174 1.00 0.00 H new ATOM 0 HD22 LEU A 28 6.762 -16.539 4.641 1.00 0.00 H new ATOM 0 HD23 LEU A 28 6.930 -15.675 6.188 1.00 0.00 H new ATOM 432 N VAL A 29 2.949 -13.454 2.274 1.00 0.00 N ATOM 433 CA VAL A 29 2.180 -12.260 1.952 1.00 0.00 C ATOM 434 C VAL A 29 1.580 -11.767 3.264 1.00 0.00 C ATOM 435 O VAL A 29 0.806 -12.483 3.907 1.00 0.00 O ATOM 436 CB VAL A 29 1.135 -12.535 0.856 1.00 0.00 C ATOM 437 CG1 VAL A 29 0.288 -11.287 0.572 1.00 0.00 C ATOM 438 CG2 VAL A 29 1.848 -12.943 -0.443 1.00 0.00 C ATOM 0 H VAL A 29 2.470 -14.331 2.068 1.00 0.00 H new ATOM 0 HA VAL A 29 2.809 -11.479 1.525 1.00 0.00 H new ATOM 0 HB VAL A 29 0.484 -13.336 1.207 1.00 0.00 H new ATOM 0 HG11 VAL A 29 -0.441 -11.512 -0.206 1.00 0.00 H new ATOM 0 HG12 VAL A 29 -0.233 -10.986 1.481 1.00 0.00 H new ATOM 0 HG13 VAL A 29 0.936 -10.476 0.239 1.00 0.00 H new ATOM 0 HG21 VAL A 29 1.108 -13.138 -1.219 1.00 0.00 H new ATOM 0 HG22 VAL A 29 2.507 -12.137 -0.765 1.00 0.00 H new ATOM 0 HG23 VAL A 29 2.436 -13.844 -0.268 1.00 0.00 H new ATOM 448 N GLN A 30 1.984 -10.575 3.688 1.00 0.00 N ATOM 449 CA GLN A 30 1.462 -9.922 4.871 1.00 0.00 C ATOM 450 C GLN A 30 0.345 -8.959 4.461 1.00 0.00 C ATOM 451 O GLN A 30 0.281 -8.503 3.312 1.00 0.00 O ATOM 452 CB GLN A 30 2.593 -9.165 5.593 1.00 0.00 C ATOM 453 CG GLN A 30 3.807 -10.029 5.997 1.00 0.00 C ATOM 454 CD GLN A 30 3.492 -11.132 7.019 1.00 0.00 C ATOM 455 OE1 GLN A 30 2.437 -11.137 7.659 1.00 0.00 O ATOM 456 NE2 GLN A 30 4.388 -12.082 7.220 1.00 0.00 N ATOM 0 H GLN A 30 2.698 -10.029 3.206 1.00 0.00 H new ATOM 0 HA GLN A 30 1.056 -10.667 5.556 1.00 0.00 H new ATOM 0 HB2 GLN A 30 2.940 -8.359 4.946 1.00 0.00 H new ATOM 0 HB3 GLN A 30 2.183 -8.700 6.490 1.00 0.00 H new ATOM 0 HG2 GLN A 30 4.223 -10.490 5.101 1.00 0.00 H new ATOM 0 HG3 GLN A 30 4.579 -9.379 6.409 1.00 0.00 H new ATOM 0 HE21 GLN A 30 5.261 -12.080 6.692 1.00 0.00 H new ATOM 0 HE22 GLN A 30 4.207 -12.818 7.903 1.00 0.00 H new ATOM 465 N GLY A 31 -0.484 -8.584 5.434 1.00 0.00 N ATOM 466 CA GLY A 31 -1.461 -7.517 5.283 1.00 0.00 C ATOM 467 C GLY A 31 -2.867 -8.051 5.009 1.00 0.00 C ATOM 468 O GLY A 31 -3.197 -9.148 5.463 1.00 0.00 O ATOM 0 H GLY A 31 -0.493 -9.019 6.357 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -1.475 -6.910 6.188 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -1.158 -6.863 4.466 1.00 0.00 H new ATOM 472 N PRO A 32 -3.731 -7.274 4.334 1.00 0.00 N ATOM 473 CA PRO A 32 -3.420 -5.979 3.742 1.00 0.00 C ATOM 474 C PRO A 32 -3.302 -4.884 4.802 1.00 0.00 C ATOM 475 O PRO A 32 -3.713 -5.072 5.951 1.00 0.00 O ATOM 476 CB PRO A 32 -4.562 -5.716 2.767 1.00 0.00 C ATOM 477 CG PRO A 32 -5.750 -6.373 3.463 1.00 0.00 C ATOM 478 CD PRO A 32 -5.127 -7.611 4.107 1.00 0.00 C ATOM 0 HA PRO A 32 -2.453 -5.979 3.239 1.00 0.00 H new ATOM 0 HB2 PRO A 32 -4.723 -4.650 2.609 1.00 0.00 H new ATOM 0 HB3 PRO A 32 -4.370 -6.157 1.789 1.00 0.00 H new ATOM 0 HG2 PRO A 32 -6.198 -5.713 4.206 1.00 0.00 H new ATOM 0 HG3 PRO A 32 -6.536 -6.638 2.756 1.00 0.00 H new ATOM 0 HD2 PRO A 32 -5.627 -7.860 5.043 1.00 0.00 H new ATOM 0 HD3 PRO A 32 -5.219 -8.480 3.456 1.00 0.00 H new ATOM 486 N PHE A 33 -2.762 -3.744 4.389 1.00 0.00 N ATOM 487 CA PHE A 33 -2.452 -2.588 5.209 1.00 0.00 C ATOM 488 C PHE A 33 -2.923 -1.326 4.491 1.00 0.00 C ATOM 489 O PHE A 33 -3.241 -1.356 3.292 1.00 0.00 O ATOM 490 CB PHE A 33 -0.927 -2.542 5.429 1.00 0.00 C ATOM 491 CG PHE A 33 -0.341 -3.764 6.109 1.00 0.00 C ATOM 492 CD1 PHE A 33 -0.592 -3.983 7.475 1.00 0.00 C ATOM 493 CD2 PHE A 33 0.470 -4.670 5.396 1.00 0.00 C ATOM 494 CE1 PHE A 33 -0.055 -5.110 8.123 1.00 0.00 C ATOM 495 CE2 PHE A 33 1.037 -5.771 6.055 1.00 0.00 C ATOM 496 CZ PHE A 33 0.780 -5.994 7.418 1.00 0.00 C ATOM 0 H PHE A 33 -2.515 -3.597 3.410 1.00 0.00 H new ATOM 0 HA PHE A 33 -2.956 -2.653 6.173 1.00 0.00 H new ATOM 0 HB2 PHE A 33 -0.439 -2.413 4.463 1.00 0.00 H new ATOM 0 HB3 PHE A 33 -0.688 -1.662 6.026 1.00 0.00 H new ATOM 0 HD1 PHE A 33 -1.200 -3.283 8.029 1.00 0.00 H new ATOM 0 HD2 PHE A 33 0.655 -4.517 4.343 1.00 0.00 H new ATOM 0 HE1 PHE A 33 -0.284 -5.296 9.162 1.00 0.00 H new ATOM 0 HE2 PHE A 33 1.675 -6.452 5.511 1.00 0.00 H new ATOM 0 HZ PHE A 33 1.222 -6.841 7.922 1.00 0.00 H new ATOM 506 N SER A 34 -2.992 -0.222 5.232 1.00 0.00 N ATOM 507 CA SER A 34 -3.280 1.092 4.687 1.00 0.00 C ATOM 508 C SER A 34 -1.993 1.670 4.084 1.00 0.00 C ATOM 509 O SER A 34 -0.884 1.258 4.444 1.00 0.00 O ATOM 510 CB SER A 34 -3.869 1.967 5.804 1.00 0.00 C ATOM 511 OG SER A 34 -2.890 2.456 6.695 1.00 0.00 O ATOM 0 H SER A 34 -2.847 -0.221 6.242 1.00 0.00 H new ATOM 0 HA SER A 34 -4.018 1.046 3.886 1.00 0.00 H new ATOM 0 HB2 SER A 34 -4.399 2.808 5.358 1.00 0.00 H new ATOM 0 HB3 SER A 34 -4.604 1.388 6.363 1.00 0.00 H new ATOM 0 HG SER A 34 -3.319 3.006 7.383 1.00 0.00 H new ATOM 517 N LEU A 35 -2.102 2.678 3.210 1.00 0.00 N ATOM 518 CA LEU A 35 -0.903 3.384 2.748 1.00 0.00 C ATOM 519 C LEU A 35 -0.305 4.226 3.868 1.00 0.00 C ATOM 520 O LEU A 35 0.866 4.576 3.776 1.00 0.00 O ATOM 521 CB LEU A 35 -1.153 4.310 1.556 1.00 0.00 C ATOM 522 CG LEU A 35 -1.760 3.610 0.335 1.00 0.00 C ATOM 523 CD1 LEU A 35 -2.266 4.653 -0.660 1.00 0.00 C ATOM 524 CD2 LEU A 35 -0.707 2.690 -0.293 1.00 0.00 C ATOM 0 H LEU A 35 -2.981 3.015 2.818 1.00 0.00 H new ATOM 0 HA LEU A 35 -0.218 2.597 2.432 1.00 0.00 H new ATOM 0 HB2 LEU A 35 -1.819 5.114 1.868 1.00 0.00 H new ATOM 0 HB3 LEU A 35 -0.210 4.772 1.265 1.00 0.00 H new ATOM 0 HG LEU A 35 -2.612 2.999 0.635 1.00 0.00 H new ATOM 0 HD11 LEU A 35 -2.697 4.151 -1.526 1.00 0.00 H new ATOM 0 HD12 LEU A 35 -3.027 5.271 -0.184 1.00 0.00 H new ATOM 0 HD13 LEU A 35 -1.436 5.282 -0.981 1.00 0.00 H new ATOM 0 HD21 LEU A 35 -1.133 2.189 -1.162 1.00 0.00 H new ATOM 0 HD22 LEU A 35 0.155 3.281 -0.601 1.00 0.00 H new ATOM 0 HD23 LEU A 35 -0.393 1.944 0.438 1.00 0.00 H new ATOM 536 N THR A 36 -1.083 4.593 4.885 1.00 0.00 N ATOM 537 CA THR A 36 -0.596 5.367 6.018 1.00 0.00 C ATOM 538 C THR A 36 0.296 4.480 6.900 1.00 0.00 C ATOM 539 O THR A 36 1.352 4.926 7.357 1.00 0.00 O ATOM 540 CB THR A 36 -1.808 5.938 6.777 1.00 0.00 C ATOM 541 OG1 THR A 36 -2.675 6.618 5.876 1.00 0.00 O ATOM 542 CG2 THR A 36 -1.407 6.971 7.821 1.00 0.00 C ATOM 0 H THR A 36 -2.074 4.359 4.943 1.00 0.00 H new ATOM 0 HA THR A 36 0.018 6.205 5.690 1.00 0.00 H new ATOM 0 HB THR A 36 -2.288 5.084 7.255 1.00 0.00 H new ATOM 0 HG1 THR A 36 -3.170 5.963 5.341 1.00 0.00 H new ATOM 0 HG21 THR A 36 -2.298 7.342 8.327 1.00 0.00 H new ATOM 0 HG22 THR A 36 -0.740 6.511 8.551 1.00 0.00 H new ATOM 0 HG23 THR A 36 -0.895 7.801 7.334 1.00 0.00 H new ATOM 550 N GLN A 37 -0.084 3.210 7.094 1.00 0.00 N ATOM 551 CA GLN A 37 0.742 2.213 7.764 1.00 0.00 C ATOM 552 C GLN A 37 2.026 2.015 6.952 1.00 0.00 C ATOM 553 O GLN A 37 3.128 2.143 7.482 1.00 0.00 O ATOM 554 CB GLN A 37 -0.038 0.891 7.931 1.00 0.00 C ATOM 555 CG GLN A 37 -1.165 1.002 8.979 1.00 0.00 C ATOM 556 CD GLN A 37 -2.257 -0.072 8.849 1.00 0.00 C ATOM 557 OE1 GLN A 37 -2.216 -0.982 8.025 1.00 0.00 O ATOM 558 NE2 GLN A 37 -3.306 0.002 9.646 1.00 0.00 N ATOM 0 H GLN A 37 -0.986 2.848 6.784 1.00 0.00 H new ATOM 0 HA GLN A 37 1.007 2.555 8.764 1.00 0.00 H new ATOM 0 HB2 GLN A 37 -0.465 0.601 6.971 1.00 0.00 H new ATOM 0 HB3 GLN A 37 0.652 0.100 8.225 1.00 0.00 H new ATOM 0 HG2 GLN A 37 -0.727 0.939 9.975 1.00 0.00 H new ATOM 0 HG3 GLN A 37 -1.627 1.986 8.896 1.00 0.00 H new ATOM 0 HE21 GLN A 37 -3.368 0.747 10.340 1.00 0.00 H new ATOM 0 HE22 GLN A 37 -4.055 -0.686 9.568 1.00 0.00 H new ATOM 567 N LEU A 38 1.883 1.749 5.647 1.00 0.00 N ATOM 568 CA LEU A 38 3.012 1.486 4.760 1.00 0.00 C ATOM 569 C LEU A 38 3.984 2.666 4.695 1.00 0.00 C ATOM 570 O LEU A 38 5.193 2.448 4.756 1.00 0.00 O ATOM 571 CB LEU A 38 2.524 1.118 3.350 1.00 0.00 C ATOM 572 CG LEU A 38 1.860 -0.270 3.253 1.00 0.00 C ATOM 573 CD1 LEU A 38 1.077 -0.375 1.941 1.00 0.00 C ATOM 574 CD2 LEU A 38 2.888 -1.406 3.311 1.00 0.00 C ATOM 0 H LEU A 38 0.977 1.711 5.180 1.00 0.00 H new ATOM 0 HA LEU A 38 3.555 0.639 5.179 1.00 0.00 H new ATOM 0 HB2 LEU A 38 1.812 1.873 3.016 1.00 0.00 H new ATOM 0 HB3 LEU A 38 3.371 1.152 2.664 1.00 0.00 H new ATOM 0 HG LEU A 38 1.192 -0.373 4.108 1.00 0.00 H new ATOM 0 HD11 LEU A 38 0.608 -1.357 1.874 1.00 0.00 H new ATOM 0 HD12 LEU A 38 0.308 0.397 1.914 1.00 0.00 H new ATOM 0 HD13 LEU A 38 1.757 -0.240 1.100 1.00 0.00 H new ATOM 0 HD21 LEU A 38 2.375 -2.365 3.239 1.00 0.00 H new ATOM 0 HD22 LEU A 38 3.588 -1.306 2.481 1.00 0.00 H new ATOM 0 HD23 LEU A 38 3.433 -1.356 4.254 1.00 0.00 H new ATOM 586 N LYS A 39 3.493 3.905 4.559 1.00 0.00 N ATOM 587 CA LYS A 39 4.363 5.078 4.519 1.00 0.00 C ATOM 588 C LYS A 39 5.087 5.235 5.847 1.00 0.00 C ATOM 589 O LYS A 39 6.296 5.433 5.818 1.00 0.00 O ATOM 590 CB LYS A 39 3.597 6.353 4.116 1.00 0.00 C ATOM 591 CG LYS A 39 4.543 7.568 3.967 1.00 0.00 C ATOM 592 CD LYS A 39 4.383 8.409 2.678 1.00 0.00 C ATOM 593 CE LYS A 39 3.653 9.741 2.887 1.00 0.00 C ATOM 594 NZ LYS A 39 2.181 9.644 2.805 1.00 0.00 N ATOM 0 H LYS A 39 2.499 4.116 4.475 1.00 0.00 H new ATOM 0 HA LYS A 39 5.112 4.923 3.742 1.00 0.00 H new ATOM 0 HB2 LYS A 39 3.075 6.181 3.175 1.00 0.00 H new ATOM 0 HB3 LYS A 39 2.838 6.573 4.866 1.00 0.00 H new ATOM 0 HG2 LYS A 39 4.394 8.225 4.824 1.00 0.00 H new ATOM 0 HG3 LYS A 39 5.571 7.209 4.016 1.00 0.00 H new ATOM 0 HD2 LYS A 39 5.371 8.609 2.263 1.00 0.00 H new ATOM 0 HD3 LYS A 39 3.839 7.821 1.938 1.00 0.00 H new ATOM 0 HE2 LYS A 39 3.926 10.143 3.863 1.00 0.00 H new ATOM 0 HE3 LYS A 39 4.001 10.454 2.140 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 1.857 10.039 1.899 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 1.895 8.646 2.870 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 1.754 10.179 3.588 1.00 0.00 H new ATOM 608 N ALA A 40 4.403 5.090 6.986 1.00 0.00 N ATOM 609 CA ALA A 40 5.053 5.229 8.285 1.00 0.00 C ATOM 610 C ALA A 40 6.205 4.240 8.443 1.00 0.00 C ATOM 611 O ALA A 40 7.256 4.602 8.965 1.00 0.00 O ATOM 612 CB ALA A 40 4.050 5.009 9.415 1.00 0.00 C ATOM 0 H ALA A 40 3.406 4.878 7.031 1.00 0.00 H new ATOM 0 HA ALA A 40 5.450 6.243 8.338 1.00 0.00 H new ATOM 0 HB1 ALA A 40 4.554 5.117 10.375 1.00 0.00 H new ATOM 0 HB2 ALA A 40 3.250 5.746 9.340 1.00 0.00 H new ATOM 0 HB3 ALA A 40 3.628 4.007 9.337 1.00 0.00 H new ATOM 618 N TRP A 41 6.015 3.001 7.989 1.00 0.00 N ATOM 619 CA TRP A 41 7.047 1.981 8.007 1.00 0.00 C ATOM 620 C TRP A 41 8.191 2.300 7.047 1.00 0.00 C ATOM 621 O TRP A 41 9.345 2.018 7.368 1.00 0.00 O ATOM 622 CB TRP A 41 6.397 0.637 7.679 1.00 0.00 C ATOM 623 CG TRP A 41 5.618 -0.010 8.781 1.00 0.00 C ATOM 624 CD1 TRP A 41 5.866 0.098 10.106 1.00 0.00 C ATOM 625 CD2 TRP A 41 4.523 -0.962 8.659 1.00 0.00 C ATOM 626 NE1 TRP A 41 5.072 -0.793 10.800 1.00 0.00 N ATOM 627 CE2 TRP A 41 4.239 -1.488 9.950 1.00 0.00 C ATOM 628 CE3 TRP A 41 3.769 -1.462 7.577 1.00 0.00 C ATOM 629 CZ2 TRP A 41 3.295 -2.504 10.144 1.00 0.00 C ATOM 630 CZ3 TRP A 41 2.806 -2.470 7.762 1.00 0.00 C ATOM 631 CH2 TRP A 41 2.584 -3.005 9.042 1.00 0.00 C ATOM 0 H TRP A 41 5.130 2.681 7.596 1.00 0.00 H new ATOM 0 HA TRP A 41 7.496 1.943 8.999 1.00 0.00 H new ATOM 0 HB2 TRP A 41 5.732 0.778 6.827 1.00 0.00 H new ATOM 0 HB3 TRP A 41 7.179 -0.053 7.362 1.00 0.00 H new ATOM 0 HD1 TRP A 41 6.577 0.777 10.553 1.00 0.00 H new ATOM 0 HE1 TRP A 41 5.098 -0.921 11.812 1.00 0.00 H new ATOM 0 HE3 TRP A 41 3.934 -1.063 6.587 1.00 0.00 H new ATOM 0 HZ2 TRP A 41 3.115 -2.899 11.133 1.00 0.00 H new ATOM 0 HZ3 TRP A 41 2.237 -2.833 6.919 1.00 0.00 H new ATOM 0 HH2 TRP A 41 1.867 -3.801 9.178 1.00 0.00 H new ATOM 642 N SER A 42 7.915 2.883 5.879 1.00 0.00 N ATOM 643 CA SER A 42 8.984 3.284 4.977 1.00 0.00 C ATOM 644 C SER A 42 9.753 4.472 5.570 1.00 0.00 C ATOM 645 O SER A 42 10.980 4.497 5.461 1.00 0.00 O ATOM 646 CB SER A 42 8.434 3.606 3.587 1.00 0.00 C ATOM 647 OG SER A 42 9.427 3.368 2.601 1.00 0.00 O ATOM 0 H SER A 42 6.973 3.084 5.543 1.00 0.00 H new ATOM 0 HA SER A 42 9.679 2.452 4.863 1.00 0.00 H new ATOM 0 HB2 SER A 42 7.555 2.993 3.384 1.00 0.00 H new ATOM 0 HB3 SER A 42 8.113 4.647 3.547 1.00 0.00 H new ATOM 0 HG SER A 42 8.997 3.104 1.761 1.00 0.00 H new ATOM 653 N ASP A 43 9.068 5.428 6.208 1.00 0.00 N ATOM 654 CA ASP A 43 9.679 6.545 6.934 1.00 0.00 C ATOM 655 C ASP A 43 10.593 5.960 8.017 1.00 0.00 C ATOM 656 O ASP A 43 11.751 6.359 8.140 1.00 0.00 O ATOM 657 CB ASP A 43 8.617 7.443 7.606 1.00 0.00 C ATOM 658 CG ASP A 43 7.888 8.474 6.738 1.00 0.00 C ATOM 659 OD1 ASP A 43 8.416 8.908 5.691 1.00 0.00 O ATOM 660 OD2 ASP A 43 6.817 8.942 7.201 1.00 0.00 O ATOM 0 H ASP A 43 8.048 5.446 6.234 1.00 0.00 H new ATOM 0 HA ASP A 43 10.235 7.160 6.227 1.00 0.00 H new ATOM 0 HB2 ASP A 43 7.865 6.792 8.053 1.00 0.00 H new ATOM 0 HB3 ASP A 43 9.102 7.978 8.423 1.00 0.00 H new ATOM 665 N ALA A 44 10.091 4.970 8.766 1.00 0.00 N ATOM 666 CA ALA A 44 10.797 4.243 9.813 1.00 0.00 C ATOM 667 C ALA A 44 11.917 3.329 9.289 1.00 0.00 C ATOM 668 O ALA A 44 12.626 2.735 10.106 1.00 0.00 O ATOM 669 CB ALA A 44 9.794 3.413 10.621 1.00 0.00 C ATOM 0 H ALA A 44 9.132 4.643 8.647 1.00 0.00 H new ATOM 0 HA ALA A 44 11.280 4.993 10.439 1.00 0.00 H new ATOM 0 HB1 ALA A 44 10.320 2.868 11.405 1.00 0.00 H new ATOM 0 HB2 ALA A 44 9.055 4.074 11.073 1.00 0.00 H new ATOM 0 HB3 ALA A 44 9.293 2.705 9.961 1.00 0.00 H new ATOM 675 N GLU A 45 12.103 3.225 7.973 1.00 0.00 N ATOM 676 CA GLU A 45 13.118 2.420 7.295 1.00 0.00 C ATOM 677 C GLU A 45 12.965 0.909 7.538 1.00 0.00 C ATOM 678 O GLU A 45 13.940 0.163 7.428 1.00 0.00 O ATOM 679 CB GLU A 45 14.542 2.945 7.565 1.00 0.00 C ATOM 680 CG GLU A 45 14.681 4.452 7.298 1.00 0.00 C ATOM 681 CD GLU A 45 16.083 4.858 6.840 1.00 0.00 C ATOM 682 OE1 GLU A 45 17.099 4.372 7.385 1.00 0.00 O ATOM 683 OE2 GLU A 45 16.177 5.694 5.907 1.00 0.00 O ATOM 0 H GLU A 45 11.513 3.731 7.312 1.00 0.00 H new ATOM 0 HA GLU A 45 12.943 2.542 6.226 1.00 0.00 H new ATOM 0 HB2 GLU A 45 14.810 2.738 8.601 1.00 0.00 H new ATOM 0 HB3 GLU A 45 15.249 2.403 6.938 1.00 0.00 H new ATOM 0 HG2 GLU A 45 13.958 4.748 6.538 1.00 0.00 H new ATOM 0 HG3 GLU A 45 14.430 5.000 8.206 1.00 0.00 H new ATOM 690 N TYR A 46 11.743 0.434 7.813 1.00 0.00 N ATOM 691 CA TYR A 46 11.420 -0.996 7.770 1.00 0.00 C ATOM 692 C TYR A 46 11.719 -1.531 6.365 1.00 0.00 C ATOM 693 O TYR A 46 12.323 -2.592 6.182 1.00 0.00 O ATOM 694 CB TYR A 46 9.926 -1.241 8.043 1.00 0.00 C ATOM 695 CG TYR A 46 9.476 -1.284 9.488 1.00 0.00 C ATOM 696 CD1 TYR A 46 10.044 -0.446 10.467 1.00 0.00 C ATOM 697 CD2 TYR A 46 8.467 -2.196 9.852 1.00 0.00 C ATOM 698 CE1 TYR A 46 9.614 -0.529 11.800 1.00 0.00 C ATOM 699 CE2 TYR A 46 8.018 -2.269 11.179 1.00 0.00 C ATOM 700 CZ TYR A 46 8.583 -1.428 12.159 1.00 0.00 C ATOM 701 OH TYR A 46 8.053 -1.411 13.412 1.00 0.00 O ATOM 0 H TYR A 46 10.955 1.028 8.070 1.00 0.00 H new ATOM 0 HA TYR A 46 12.017 -1.497 8.532 1.00 0.00 H new ATOM 0 HB2 TYR A 46 9.359 -0.459 7.538 1.00 0.00 H new ATOM 0 HB3 TYR A 46 9.650 -2.187 7.577 1.00 0.00 H new ATOM 0 HD1 TYR A 46 10.812 0.262 10.191 1.00 0.00 H new ATOM 0 HD2 TYR A 46 8.035 -2.844 9.104 1.00 0.00 H new ATOM 0 HE1 TYR A 46 10.071 0.095 12.554 1.00 0.00 H new ATOM 0 HE2 TYR A 46 7.241 -2.968 11.449 1.00 0.00 H new ATOM 0 HH TYR A 46 7.355 -2.096 13.481 1.00 0.00 H new ATOM 711 N PHE A 47 11.214 -0.810 5.363 1.00 0.00 N ATOM 712 CA PHE A 47 11.185 -1.222 3.974 1.00 0.00 C ATOM 713 C PHE A 47 12.417 -0.715 3.237 1.00 0.00 C ATOM 714 O PHE A 47 13.236 0.031 3.785 1.00 0.00 O ATOM 715 CB PHE A 47 9.877 -0.732 3.344 1.00 0.00 C ATOM 716 CG PHE A 47 8.614 -1.270 3.997 1.00 0.00 C ATOM 717 CD1 PHE A 47 8.532 -2.603 4.456 1.00 0.00 C ATOM 718 CD2 PHE A 47 7.495 -0.432 4.124 1.00 0.00 C ATOM 719 CE1 PHE A 47 7.341 -3.091 5.018 1.00 0.00 C ATOM 720 CE2 PHE A 47 6.302 -0.925 4.671 1.00 0.00 C ATOM 721 CZ PHE A 47 6.219 -2.255 5.118 1.00 0.00 C ATOM 0 H PHE A 47 10.800 0.111 5.511 1.00 0.00 H new ATOM 0 HA PHE A 47 11.213 -2.309 3.901 1.00 0.00 H new ATOM 0 HB2 PHE A 47 9.855 0.357 3.386 1.00 0.00 H new ATOM 0 HB3 PHE A 47 9.871 -1.010 2.290 1.00 0.00 H new ATOM 0 HD1 PHE A 47 9.391 -3.252 4.374 1.00 0.00 H new ATOM 0 HD2 PHE A 47 7.553 0.596 3.799 1.00 0.00 H new ATOM 0 HE1 PHE A 47 7.289 -4.110 5.373 1.00 0.00 H new ATOM 0 HE2 PHE A 47 5.441 -0.278 4.749 1.00 0.00 H new ATOM 0 HZ PHE A 47 5.297 -2.631 5.536 1.00 0.00 H new ATOM 731 N THR A 48 12.578 -1.167 1.999 1.00 0.00 N ATOM 732 CA THR A 48 13.863 -1.197 1.330 1.00 0.00 C ATOM 733 C THR A 48 13.905 -0.213 0.163 1.00 0.00 C ATOM 734 O THR A 48 12.872 0.275 -0.311 1.00 0.00 O ATOM 735 CB THR A 48 14.151 -2.642 0.891 1.00 0.00 C ATOM 736 OG1 THR A 48 13.144 -3.091 0.009 1.00 0.00 O ATOM 737 CG2 THR A 48 14.179 -3.587 2.096 1.00 0.00 C ATOM 0 H THR A 48 11.811 -1.525 1.430 1.00 0.00 H new ATOM 0 HA THR A 48 14.647 -0.876 2.016 1.00 0.00 H new ATOM 0 HB THR A 48 15.123 -2.647 0.398 1.00 0.00 H new ATOM 0 HG1 THR A 48 13.337 -4.012 -0.266 1.00 0.00 H new ATOM 0 HG21 THR A 48 14.385 -4.602 1.757 1.00 0.00 H new ATOM 0 HG22 THR A 48 14.959 -3.271 2.789 1.00 0.00 H new ATOM 0 HG23 THR A 48 13.213 -3.561 2.601 1.00 0.00 H new ATOM 745 N LYS A 49 15.112 0.031 -0.346 1.00 0.00 N ATOM 746 CA LYS A 49 15.385 0.845 -1.525 1.00 0.00 C ATOM 747 C LYS A 49 14.829 0.243 -2.823 1.00 0.00 C ATOM 748 O LYS A 49 15.032 0.852 -3.870 1.00 0.00 O ATOM 749 CB LYS A 49 16.910 1.058 -1.623 1.00 0.00 C ATOM 750 CG LYS A 49 17.382 2.440 -1.156 1.00 0.00 C ATOM 751 CD LYS A 49 17.165 3.513 -2.238 1.00 0.00 C ATOM 752 CE LYS A 49 17.722 4.881 -1.825 1.00 0.00 C ATOM 753 NZ LYS A 49 19.181 4.857 -1.574 1.00 0.00 N ATOM 0 H LYS A 49 15.961 -0.350 0.071 1.00 0.00 H new ATOM 0 HA LYS A 49 14.870 1.798 -1.407 1.00 0.00 H new ATOM 0 HB2 LYS A 49 17.411 0.295 -1.028 1.00 0.00 H new ATOM 0 HB3 LYS A 49 17.221 0.911 -2.657 1.00 0.00 H new ATOM 0 HG2 LYS A 49 16.843 2.722 -0.251 1.00 0.00 H new ATOM 0 HG3 LYS A 49 18.440 2.394 -0.896 1.00 0.00 H new ATOM 0 HD2 LYS A 49 17.643 3.193 -3.164 1.00 0.00 H new ATOM 0 HD3 LYS A 49 16.099 3.605 -2.446 1.00 0.00 H new ATOM 0 HE2 LYS A 49 17.505 5.607 -2.608 1.00 0.00 H new ATOM 0 HE3 LYS A 49 17.209 5.220 -0.925 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 19.536 5.832 -1.499 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 19.372 4.350 -0.687 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 19.661 4.373 -2.360 1.00 0.00 H new ATOM 767 N GLN A 50 14.194 -0.936 -2.800 1.00 0.00 N ATOM 768 CA GLN A 50 13.487 -1.516 -3.943 1.00 0.00 C ATOM 769 C GLN A 50 12.230 -2.252 -3.457 1.00 0.00 C ATOM 770 O GLN A 50 11.930 -3.353 -3.926 1.00 0.00 O ATOM 771 CB GLN A 50 14.400 -2.443 -4.779 1.00 0.00 C ATOM 772 CG GLN A 50 15.683 -1.775 -5.285 1.00 0.00 C ATOM 773 CD GLN A 50 16.546 -2.653 -6.187 1.00 0.00 C ATOM 774 OE1 GLN A 50 16.247 -3.820 -6.455 1.00 0.00 O ATOM 775 NE2 GLN A 50 17.651 -2.098 -6.658 1.00 0.00 N ATOM 0 H GLN A 50 14.158 -1.524 -1.967 1.00 0.00 H new ATOM 0 HA GLN A 50 13.184 -0.705 -4.605 1.00 0.00 H new ATOM 0 HB2 GLN A 50 14.669 -3.309 -4.175 1.00 0.00 H new ATOM 0 HB3 GLN A 50 13.836 -2.814 -5.635 1.00 0.00 H new ATOM 0 HG2 GLN A 50 15.415 -0.870 -5.831 1.00 0.00 H new ATOM 0 HG3 GLN A 50 16.278 -1.465 -4.426 1.00 0.00 H new ATOM 0 HE21 GLN A 50 17.877 -1.132 -6.422 1.00 0.00 H new ATOM 0 HE22 GLN A 50 18.277 -2.637 -7.257 1.00 0.00 H new ATOM 784 N PHE A 51 11.502 -1.700 -2.483 1.00 0.00 N ATOM 785 CA PHE A 51 10.310 -2.358 -1.958 1.00 0.00 C ATOM 786 C PHE A 51 9.125 -2.179 -2.916 1.00 0.00 C ATOM 787 O PHE A 51 9.019 -1.160 -3.605 1.00 0.00 O ATOM 788 CB PHE A 51 9.987 -1.800 -0.572 1.00 0.00 C ATOM 789 CG PHE A 51 9.161 -2.749 0.269 1.00 0.00 C ATOM 790 CD1 PHE A 51 9.795 -3.718 1.071 1.00 0.00 C ATOM 791 CD2 PHE A 51 7.758 -2.664 0.255 1.00 0.00 C ATOM 792 CE1 PHE A 51 9.027 -4.585 1.866 1.00 0.00 C ATOM 793 CE2 PHE A 51 6.990 -3.514 1.065 1.00 0.00 C ATOM 794 CZ PHE A 51 7.627 -4.468 1.872 1.00 0.00 C ATOM 0 H PHE A 51 11.718 -0.804 -2.046 1.00 0.00 H new ATOM 0 HA PHE A 51 10.501 -3.427 -1.869 1.00 0.00 H new ATOM 0 HB2 PHE A 51 10.918 -1.577 -0.050 1.00 0.00 H new ATOM 0 HB3 PHE A 51 9.449 -0.858 -0.682 1.00 0.00 H new ATOM 0 HD1 PHE A 51 10.872 -3.794 1.075 1.00 0.00 H new ATOM 0 HD2 PHE A 51 7.269 -1.941 -0.382 1.00 0.00 H new ATOM 0 HE1 PHE A 51 9.511 -5.338 2.470 1.00 0.00 H new ATOM 0 HE2 PHE A 51 5.913 -3.434 1.067 1.00 0.00 H new ATOM 0 HZ PHE A 51 7.037 -5.117 2.502 1.00 0.00 H new ATOM 804 N ARG A 52 8.194 -3.137 -2.944 1.00 0.00 N ATOM 805 CA ARG A 52 6.976 -3.082 -3.749 1.00 0.00 C ATOM 806 C ARG A 52 5.738 -3.472 -2.956 1.00 0.00 C ATOM 807 O ARG A 52 5.859 -4.176 -1.951 1.00 0.00 O ATOM 808 CB ARG A 52 7.109 -4.034 -4.937 1.00 0.00 C ATOM 809 CG ARG A 52 8.051 -3.528 -6.021 1.00 0.00 C ATOM 810 CD ARG A 52 9.520 -3.919 -5.851 1.00 0.00 C ATOM 811 NE ARG A 52 10.175 -4.156 -7.147 1.00 0.00 N ATOM 812 CZ ARG A 52 11.437 -4.573 -7.310 1.00 0.00 C ATOM 813 NH1 ARG A 52 12.235 -4.801 -6.279 1.00 0.00 N ATOM 814 NH2 ARG A 52 11.936 -4.772 -8.518 1.00 0.00 N ATOM 0 H ARG A 52 8.271 -3.992 -2.393 1.00 0.00 H new ATOM 0 HA ARG A 52 6.856 -2.051 -4.081 1.00 0.00 H new ATOM 0 HB2 ARG A 52 7.465 -5.000 -4.580 1.00 0.00 H new ATOM 0 HB3 ARG A 52 6.123 -4.199 -5.372 1.00 0.00 H new ATOM 0 HG2 ARG A 52 7.703 -3.901 -6.984 1.00 0.00 H new ATOM 0 HG3 ARG A 52 7.984 -2.441 -6.058 1.00 0.00 H new ATOM 0 HD2 ARG A 52 10.047 -3.129 -5.316 1.00 0.00 H new ATOM 0 HD3 ARG A 52 9.588 -4.818 -5.239 1.00 0.00 H new ATOM 0 HE ARG A 52 9.624 -3.989 -7.989 1.00 0.00 H new ATOM 0 HH11 ARG A 52 11.893 -4.660 -5.328 1.00 0.00 H new ATOM 0 HH12 ARG A 52 13.192 -5.118 -6.435 1.00 0.00 H new ATOM 0 HH21 ARG A 52 11.358 -4.608 -9.342 1.00 0.00 H new ATOM 0 HH22 ARG A 52 12.899 -5.090 -8.626 1.00 0.00 H new ATOM 828 N VAL A 53 4.567 -3.075 -3.454 1.00 0.00 N ATOM 829 CA VAL A 53 3.252 -3.448 -2.941 1.00 0.00 C ATOM 830 C VAL A 53 2.300 -3.663 -4.121 1.00 0.00 C ATOM 831 O VAL A 53 2.535 -3.116 -5.201 1.00 0.00 O ATOM 832 CB VAL A 53 2.716 -2.365 -1.974 1.00 0.00 C ATOM 833 CG1 VAL A 53 3.559 -2.303 -0.692 1.00 0.00 C ATOM 834 CG2 VAL A 53 2.658 -0.956 -2.592 1.00 0.00 C ATOM 0 H VAL A 53 4.508 -2.456 -4.263 1.00 0.00 H new ATOM 0 HA VAL A 53 3.329 -4.376 -2.375 1.00 0.00 H new ATOM 0 HB VAL A 53 1.695 -2.670 -1.746 1.00 0.00 H new ATOM 0 HG11 VAL A 53 3.160 -1.534 -0.031 1.00 0.00 H new ATOM 0 HG12 VAL A 53 3.525 -3.268 -0.187 1.00 0.00 H new ATOM 0 HG13 VAL A 53 4.591 -2.063 -0.947 1.00 0.00 H new ATOM 0 HG21 VAL A 53 2.273 -0.251 -1.855 1.00 0.00 H new ATOM 0 HG22 VAL A 53 3.659 -0.651 -2.897 1.00 0.00 H new ATOM 0 HG23 VAL A 53 2.001 -0.967 -3.462 1.00 0.00 H new ATOM 844 N TRP A 54 1.223 -4.421 -3.919 1.00 0.00 N ATOM 845 CA TRP A 54 0.149 -4.602 -4.894 1.00 0.00 C ATOM 846 C TRP A 54 -1.190 -4.481 -4.175 1.00 0.00 C ATOM 847 O TRP A 54 -1.246 -4.608 -2.948 1.00 0.00 O ATOM 848 CB TRP A 54 0.296 -5.947 -5.625 1.00 0.00 C ATOM 849 CG TRP A 54 0.218 -7.200 -4.803 1.00 0.00 C ATOM 850 CD1 TRP A 54 -0.825 -8.062 -4.791 1.00 0.00 C ATOM 851 CD2 TRP A 54 1.237 -7.801 -3.945 1.00 0.00 C ATOM 852 NE1 TRP A 54 -0.542 -9.120 -3.951 1.00 0.00 N ATOM 853 CE2 TRP A 54 0.716 -9.012 -3.407 1.00 0.00 C ATOM 854 CE3 TRP A 54 2.567 -7.475 -3.600 1.00 0.00 C ATOM 855 CZ2 TRP A 54 1.457 -9.833 -2.548 1.00 0.00 C ATOM 856 CZ3 TRP A 54 3.333 -8.308 -2.764 1.00 0.00 C ATOM 857 CH2 TRP A 54 2.772 -9.483 -2.226 1.00 0.00 C ATOM 0 H TRP A 54 1.070 -4.938 -3.053 1.00 0.00 H new ATOM 0 HA TRP A 54 0.204 -3.828 -5.659 1.00 0.00 H new ATOM 0 HB2 TRP A 54 -0.479 -5.999 -6.390 1.00 0.00 H new ATOM 0 HB3 TRP A 54 1.255 -5.944 -6.142 1.00 0.00 H new ATOM 0 HD1 TRP A 54 -1.739 -7.941 -5.353 1.00 0.00 H new ATOM 0 HE1 TRP A 54 -1.186 -9.887 -3.758 1.00 0.00 H new ATOM 0 HE3 TRP A 54 3.006 -6.567 -3.986 1.00 0.00 H new ATOM 0 HZ2 TRP A 54 1.016 -10.729 -2.137 1.00 0.00 H new ATOM 0 HZ3 TRP A 54 4.355 -8.046 -2.534 1.00 0.00 H new ATOM 0 HH2 TRP A 54 3.355 -10.110 -1.568 1.00 0.00 H new ATOM 868 N MET A 55 -2.265 -4.207 -4.914 1.00 0.00 N ATOM 869 CA MET A 55 -3.602 -4.151 -4.336 1.00 0.00 C ATOM 870 C MET A 55 -4.124 -5.557 -4.047 1.00 0.00 C ATOM 871 O MET A 55 -3.723 -6.535 -4.682 1.00 0.00 O ATOM 872 CB MET A 55 -4.557 -3.418 -5.285 1.00 0.00 C ATOM 873 CG MET A 55 -4.293 -1.909 -5.288 1.00 0.00 C ATOM 874 SD MET A 55 -5.566 -0.981 -6.179 1.00 0.00 S ATOM 875 CE MET A 55 -4.549 0.212 -7.093 1.00 0.00 C ATOM 0 H MET A 55 -2.233 -4.020 -5.916 1.00 0.00 H new ATOM 0 HA MET A 55 -3.548 -3.604 -3.395 1.00 0.00 H new ATOM 0 HB2 MET A 55 -4.441 -3.811 -6.295 1.00 0.00 H new ATOM 0 HB3 MET A 55 -5.588 -3.608 -4.985 1.00 0.00 H new ATOM 0 HG2 MET A 55 -4.241 -1.551 -4.260 1.00 0.00 H new ATOM 0 HG3 MET A 55 -3.322 -1.715 -5.743 1.00 0.00 H new ATOM 0 HE1 MET A 55 -5.119 0.607 -7.934 1.00 0.00 H new ATOM 0 HE2 MET A 55 -4.265 1.030 -6.431 1.00 0.00 H new ATOM 0 HE3 MET A 55 -3.651 -0.283 -7.463 1.00 0.00 H new ATOM 885 N THR A 56 -5.071 -5.661 -3.113 1.00 0.00 N ATOM 886 CA THR A 56 -5.758 -6.906 -2.837 1.00 0.00 C ATOM 887 C THR A 56 -6.504 -7.386 -4.090 1.00 0.00 C ATOM 888 O THR A 56 -7.067 -6.566 -4.830 1.00 0.00 O ATOM 889 CB THR A 56 -6.696 -6.711 -1.640 1.00 0.00 C ATOM 890 OG1 THR A 56 -7.732 -5.773 -1.863 1.00 0.00 O ATOM 891 CG2 THR A 56 -6.000 -6.288 -0.350 1.00 0.00 C ATOM 0 H THR A 56 -5.377 -4.881 -2.532 1.00 0.00 H new ATOM 0 HA THR A 56 -5.039 -7.683 -2.576 1.00 0.00 H new ATOM 0 HB THR A 56 -7.110 -7.713 -1.526 1.00 0.00 H new ATOM 0 HG1 THR A 56 -8.289 -5.703 -1.059 1.00 0.00 H new ATOM 0 HG21 THR A 56 -6.740 -6.174 0.442 1.00 0.00 H new ATOM 0 HG22 THR A 56 -5.274 -7.049 -0.062 1.00 0.00 H new ATOM 0 HG23 THR A 56 -5.488 -5.339 -0.507 1.00 0.00 H new ATOM 899 N GLY A 57 -6.545 -8.702 -4.318 1.00 0.00 N ATOM 900 CA GLY A 57 -7.236 -9.301 -5.451 1.00 0.00 C ATOM 901 C GLY A 57 -6.468 -9.183 -6.767 1.00 0.00 C ATOM 902 O GLY A 57 -7.017 -9.554 -7.806 1.00 0.00 O ATOM 0 H GLY A 57 -6.092 -9.385 -3.711 1.00 0.00 H new ATOM 0 HA2 GLY A 57 -7.418 -10.355 -5.239 1.00 0.00 H new ATOM 0 HA3 GLY A 57 -8.210 -8.826 -5.565 1.00 0.00 H new ATOM 906 N GLU A 58 -5.229 -8.685 -6.750 1.00 0.00 N ATOM 907 CA GLU A 58 -4.373 -8.585 -7.928 1.00 0.00 C ATOM 908 C GLU A 58 -3.150 -9.487 -7.734 1.00 0.00 C ATOM 909 O GLU A 58 -2.907 -9.985 -6.628 1.00 0.00 O ATOM 910 CB GLU A 58 -3.976 -7.121 -8.180 1.00 0.00 C ATOM 911 CG GLU A 58 -5.179 -6.158 -8.196 1.00 0.00 C ATOM 912 CD GLU A 58 -5.001 -5.089 -9.269 1.00 0.00 C ATOM 913 OE1 GLU A 58 -4.331 -4.067 -8.997 1.00 0.00 O ATOM 914 OE2 GLU A 58 -5.489 -5.303 -10.409 1.00 0.00 O ATOM 0 H GLU A 58 -4.787 -8.334 -5.900 1.00 0.00 H new ATOM 0 HA GLU A 58 -4.913 -8.924 -8.812 1.00 0.00 H new ATOM 0 HB2 GLU A 58 -3.275 -6.804 -7.408 1.00 0.00 H new ATOM 0 HB3 GLU A 58 -3.452 -7.053 -9.133 1.00 0.00 H new ATOM 0 HG2 GLU A 58 -6.096 -6.717 -8.382 1.00 0.00 H new ATOM 0 HG3 GLU A 58 -5.286 -5.686 -7.219 1.00 0.00 H new ATOM 921 N SER A 59 -2.394 -9.732 -8.801 1.00 0.00 N ATOM 922 CA SER A 59 -1.203 -10.548 -8.810 1.00 0.00 C ATOM 923 C SER A 59 -0.025 -9.766 -8.238 1.00 0.00 C ATOM 924 O SER A 59 0.107 -8.555 -8.419 1.00 0.00 O ATOM 925 CB SER A 59 -0.920 -10.981 -10.257 1.00 0.00 C ATOM 926 OG SER A 59 -1.392 -10.030 -11.188 1.00 0.00 O ATOM 0 H SER A 59 -2.613 -9.346 -9.719 1.00 0.00 H new ATOM 0 HA SER A 59 -1.349 -11.431 -8.188 1.00 0.00 H new ATOM 0 HB2 SER A 59 0.153 -11.121 -10.392 1.00 0.00 H new ATOM 0 HB3 SER A 59 -1.394 -11.944 -10.448 1.00 0.00 H new ATOM 0 HG SER A 59 -1.194 -10.336 -12.098 1.00 0.00 H new ATOM 932 N MET A 60 0.886 -10.499 -7.604 1.00 0.00 N ATOM 933 CA MET A 60 2.109 -9.956 -7.040 1.00 0.00 C ATOM 934 C MET A 60 3.021 -9.369 -8.116 1.00 0.00 C ATOM 935 O MET A 60 3.763 -8.425 -7.876 1.00 0.00 O ATOM 936 CB MET A 60 2.819 -11.108 -6.338 1.00 0.00 C ATOM 937 CG MET A 60 3.888 -10.580 -5.400 1.00 0.00 C ATOM 938 SD MET A 60 4.791 -11.863 -4.492 1.00 0.00 S ATOM 939 CE MET A 60 3.454 -12.873 -3.788 1.00 0.00 C ATOM 0 H MET A 60 0.789 -11.505 -7.468 1.00 0.00 H new ATOM 0 HA MET A 60 1.869 -9.145 -6.352 1.00 0.00 H new ATOM 0 HB2 MET A 60 2.096 -11.701 -5.778 1.00 0.00 H new ATOM 0 HB3 MET A 60 3.270 -11.770 -7.077 1.00 0.00 H new ATOM 0 HG2 MET A 60 4.601 -9.991 -5.977 1.00 0.00 H new ATOM 0 HG3 MET A 60 3.423 -9.904 -4.683 1.00 0.00 H new ATOM 0 HE1 MET A 60 3.793 -13.327 -2.857 1.00 0.00 H new ATOM 0 HE2 MET A 60 2.587 -12.242 -3.590 1.00 0.00 H new ATOM 0 HE3 MET A 60 3.179 -13.656 -4.495 1.00 0.00 H new ATOM 949 N GLU A 61 2.993 -9.946 -9.310 1.00 0.00 N ATOM 950 CA GLU A 61 3.846 -9.533 -10.417 1.00 0.00 C ATOM 951 C GLU A 61 3.463 -8.140 -10.933 1.00 0.00 C ATOM 952 O GLU A 61 4.325 -7.410 -11.421 1.00 0.00 O ATOM 953 CB GLU A 61 3.779 -10.613 -11.501 1.00 0.00 C ATOM 954 CG GLU A 61 4.464 -11.893 -10.986 1.00 0.00 C ATOM 955 CD GLU A 61 4.443 -13.060 -11.968 1.00 0.00 C ATOM 956 OE1 GLU A 61 3.532 -13.155 -12.818 1.00 0.00 O ATOM 957 OE2 GLU A 61 5.290 -13.970 -11.813 1.00 0.00 O ATOM 0 H GLU A 61 2.372 -10.721 -9.540 1.00 0.00 H new ATOM 0 HA GLU A 61 4.879 -9.438 -10.083 1.00 0.00 H new ATOM 0 HB2 GLU A 61 2.741 -10.821 -11.760 1.00 0.00 H new ATOM 0 HB3 GLU A 61 4.270 -10.264 -12.409 1.00 0.00 H new ATOM 0 HG2 GLU A 61 5.500 -11.661 -10.739 1.00 0.00 H new ATOM 0 HG3 GLU A 61 3.977 -12.204 -10.061 1.00 0.00 H new ATOM 964 N SER A 62 2.207 -7.729 -10.753 1.00 0.00 N ATOM 965 CA SER A 62 1.742 -6.376 -11.026 1.00 0.00 C ATOM 966 C SER A 62 2.078 -5.397 -9.888 1.00 0.00 C ATOM 967 O SER A 62 1.586 -4.269 -9.911 1.00 0.00 O ATOM 968 CB SER A 62 0.233 -6.429 -11.301 1.00 0.00 C ATOM 969 OG SER A 62 -0.019 -7.240 -12.436 1.00 0.00 O ATOM 0 H SER A 62 1.471 -8.344 -10.405 1.00 0.00 H new ATOM 0 HA SER A 62 2.264 -5.993 -11.903 1.00 0.00 H new ATOM 0 HB2 SER A 62 -0.291 -6.829 -10.433 1.00 0.00 H new ATOM 0 HB3 SER A 62 -0.151 -5.423 -11.469 1.00 0.00 H new ATOM 0 HG SER A 62 -0.424 -8.085 -12.151 1.00 0.00 H new ATOM 975 N ALA A 63 2.875 -5.787 -8.884 1.00 0.00 N ATOM 976 CA ALA A 63 3.255 -4.901 -7.792 1.00 0.00 C ATOM 977 C ALA A 63 4.037 -3.697 -8.325 1.00 0.00 C ATOM 978 O ALA A 63 4.930 -3.840 -9.168 1.00 0.00 O ATOM 979 CB ALA A 63 4.056 -5.666 -6.730 1.00 0.00 C ATOM 0 H ALA A 63 3.270 -6.725 -8.812 1.00 0.00 H new ATOM 0 HA ALA A 63 2.349 -4.525 -7.316 1.00 0.00 H new ATOM 0 HB1 ALA A 63 4.331 -4.987 -5.923 1.00 0.00 H new ATOM 0 HB2 ALA A 63 3.448 -6.478 -6.331 1.00 0.00 H new ATOM 0 HB3 ALA A 63 4.959 -6.077 -7.181 1.00 0.00 H new ATOM 985 N VAL A 64 3.712 -2.517 -7.808 1.00 0.00 N ATOM 986 CA VAL A 64 4.326 -1.237 -8.140 1.00 0.00 C ATOM 987 C VAL A 64 5.397 -0.911 -7.091 1.00 0.00 C ATOM 988 O VAL A 64 5.429 -1.525 -6.019 1.00 0.00 O ATOM 989 CB VAL A 64 3.228 -0.151 -8.243 1.00 0.00 C ATOM 990 CG1 VAL A 64 2.433 -0.314 -9.546 1.00 0.00 C ATOM 991 CG2 VAL A 64 2.251 -0.156 -7.055 1.00 0.00 C ATOM 0 H VAL A 64 2.975 -2.423 -7.110 1.00 0.00 H new ATOM 0 HA VAL A 64 4.822 -1.279 -9.110 1.00 0.00 H new ATOM 0 HB VAL A 64 3.751 0.805 -8.231 1.00 0.00 H new ATOM 0 HG11 VAL A 64 1.665 0.457 -9.603 1.00 0.00 H new ATOM 0 HG12 VAL A 64 3.107 -0.219 -10.398 1.00 0.00 H new ATOM 0 HG13 VAL A 64 1.962 -1.297 -9.564 1.00 0.00 H new ATOM 0 HG21 VAL A 64 1.508 0.630 -7.192 1.00 0.00 H new ATOM 0 HG22 VAL A 64 1.751 -1.123 -6.999 1.00 0.00 H new ATOM 0 HG23 VAL A 64 2.801 0.022 -6.131 1.00 0.00 H new ATOM 1001 N LEU A 65 6.290 0.042 -7.385 1.00 0.00 N ATOM 1002 CA LEU A 65 7.316 0.470 -6.446 1.00 0.00 C ATOM 1003 C LEU A 65 6.616 1.193 -5.318 1.00 0.00 C ATOM 1004 O LEU A 65 5.934 2.191 -5.548 1.00 0.00 O ATOM 1005 CB LEU A 65 8.364 1.390 -7.095 1.00 0.00 C ATOM 1006 CG LEU A 65 9.370 0.696 -8.029 1.00 0.00 C ATOM 1007 CD1 LEU A 65 10.421 1.718 -8.474 1.00 0.00 C ATOM 1008 CD2 LEU A 65 10.076 -0.489 -7.352 1.00 0.00 C ATOM 0 H LEU A 65 6.316 0.532 -8.279 1.00 0.00 H new ATOM 0 HA LEU A 65 7.860 -0.404 -6.087 1.00 0.00 H new ATOM 0 HB2 LEU A 65 7.843 2.162 -7.661 1.00 0.00 H new ATOM 0 HB3 LEU A 65 8.918 1.894 -6.304 1.00 0.00 H new ATOM 0 HG LEU A 65 8.816 0.305 -8.882 1.00 0.00 H new ATOM 0 HD11 LEU A 65 11.139 1.236 -9.137 1.00 0.00 H new ATOM 0 HD12 LEU A 65 9.932 2.536 -9.003 1.00 0.00 H new ATOM 0 HD13 LEU A 65 10.940 2.110 -7.600 1.00 0.00 H new ATOM 0 HD21 LEU A 65 10.775 -0.945 -8.053 1.00 0.00 H new ATOM 0 HD22 LEU A 65 10.619 -0.136 -6.475 1.00 0.00 H new ATOM 0 HD23 LEU A 65 9.335 -1.228 -7.047 1.00 0.00 H new ATOM 1020 N LEU A 66 6.814 0.716 -4.089 1.00 0.00 N ATOM 1021 CA LEU A 66 6.237 1.369 -2.915 1.00 0.00 C ATOM 1022 C LEU A 66 6.637 2.849 -2.855 1.00 0.00 C ATOM 1023 O LEU A 66 5.839 3.680 -2.433 1.00 0.00 O ATOM 1024 CB LEU A 66 6.638 0.622 -1.629 1.00 0.00 C ATOM 1025 CG LEU A 66 6.132 1.295 -0.332 1.00 0.00 C ATOM 1026 CD1 LEU A 66 4.608 1.449 -0.308 1.00 0.00 C ATOM 1027 CD2 LEU A 66 6.554 0.507 0.910 1.00 0.00 C ATOM 0 H LEU A 66 7.367 -0.116 -3.881 1.00 0.00 H new ATOM 0 HA LEU A 66 5.151 1.330 -2.999 1.00 0.00 H new ATOM 0 HB2 LEU A 66 6.249 -0.395 -1.675 1.00 0.00 H new ATOM 0 HB3 LEU A 66 7.725 0.546 -1.588 1.00 0.00 H new ATOM 0 HG LEU A 66 6.588 2.285 -0.319 1.00 0.00 H new ATOM 0 HD11 LEU A 66 4.305 1.927 0.624 1.00 0.00 H new ATOM 0 HD12 LEU A 66 4.291 2.064 -1.151 1.00 0.00 H new ATOM 0 HD13 LEU A 66 4.142 0.466 -0.380 1.00 0.00 H new ATOM 0 HD21 LEU A 66 6.181 1.009 1.803 1.00 0.00 H new ATOM 0 HD22 LEU A 66 6.140 -0.500 0.860 1.00 0.00 H new ATOM 0 HD23 LEU A 66 7.642 0.450 0.953 1.00 0.00 H new ATOM 1039 N THR A 67 7.839 3.199 -3.311 1.00 0.00 N ATOM 1040 CA THR A 67 8.339 4.570 -3.283 1.00 0.00 C ATOM 1041 C THR A 67 7.546 5.500 -4.215 1.00 0.00 C ATOM 1042 O THR A 67 7.495 6.712 -3.990 1.00 0.00 O ATOM 1043 CB THR A 67 9.834 4.544 -3.647 1.00 0.00 C ATOM 1044 OG1 THR A 67 10.040 3.733 -4.794 1.00 0.00 O ATOM 1045 CG2 THR A 67 10.678 3.955 -2.512 1.00 0.00 C ATOM 0 H THR A 67 8.498 2.532 -3.713 1.00 0.00 H new ATOM 0 HA THR A 67 8.208 4.978 -2.281 1.00 0.00 H new ATOM 0 HB THR A 67 10.136 5.575 -3.833 1.00 0.00 H new ATOM 0 HG1 THR A 67 10.993 3.723 -5.020 1.00 0.00 H new ATOM 0 HG21 THR A 67 11.728 3.952 -2.803 1.00 0.00 H new ATOM 0 HG22 THR A 67 10.552 4.560 -1.614 1.00 0.00 H new ATOM 0 HG23 THR A 67 10.355 2.934 -2.310 1.00 0.00 H new ATOM 1053 N ASP A 68 6.917 4.939 -5.250 1.00 0.00 N ATOM 1054 CA ASP A 68 6.035 5.648 -6.168 1.00 0.00 C ATOM 1055 C ASP A 68 4.748 5.920 -5.405 1.00 0.00 C ATOM 1056 O ASP A 68 4.357 7.065 -5.204 1.00 0.00 O ATOM 1057 CB ASP A 68 5.768 4.776 -7.413 1.00 0.00 C ATOM 1058 CG ASP A 68 5.692 5.535 -8.733 1.00 0.00 C ATOM 1059 OD1 ASP A 68 5.653 6.783 -8.735 1.00 0.00 O ATOM 1060 OD2 ASP A 68 5.751 4.818 -9.767 1.00 0.00 O ATOM 0 H ASP A 68 7.013 3.949 -5.476 1.00 0.00 H new ATOM 0 HA ASP A 68 6.478 6.581 -6.516 1.00 0.00 H new ATOM 0 HB2 ASP A 68 6.556 4.027 -7.488 1.00 0.00 H new ATOM 0 HB3 ASP A 68 4.831 4.239 -7.267 1.00 0.00 H new ATOM 1065 N VAL A 69 4.140 4.855 -4.875 1.00 0.00 N ATOM 1066 CA VAL A 69 2.890 4.879 -4.124 1.00 0.00 C ATOM 1067 C VAL A 69 2.962 5.860 -2.942 1.00 0.00 C ATOM 1068 O VAL A 69 1.995 6.576 -2.688 1.00 0.00 O ATOM 1069 CB VAL A 69 2.544 3.441 -3.687 1.00 0.00 C ATOM 1070 CG1 VAL A 69 1.192 3.380 -2.978 1.00 0.00 C ATOM 1071 CG2 VAL A 69 2.481 2.468 -4.875 1.00 0.00 C ATOM 0 H VAL A 69 4.525 3.915 -4.964 1.00 0.00 H new ATOM 0 HA VAL A 69 2.085 5.247 -4.760 1.00 0.00 H new ATOM 0 HB VAL A 69 3.345 3.145 -3.010 1.00 0.00 H new ATOM 0 HG11 VAL A 69 0.981 2.352 -2.684 1.00 0.00 H new ATOM 0 HG12 VAL A 69 1.218 4.013 -2.091 1.00 0.00 H new ATOM 0 HG13 VAL A 69 0.411 3.732 -3.652 1.00 0.00 H new ATOM 0 HG21 VAL A 69 2.234 1.469 -4.515 1.00 0.00 H new ATOM 0 HG22 VAL A 69 1.716 2.800 -5.577 1.00 0.00 H new ATOM 0 HG23 VAL A 69 3.448 2.444 -5.377 1.00 0.00 H new ATOM 1081 N LEU A 70 4.096 5.939 -2.239 1.00 0.00 N ATOM 1082 CA LEU A 70 4.326 6.919 -1.176 1.00 0.00 C ATOM 1083 C LEU A 70 4.134 8.344 -1.686 1.00 0.00 C ATOM 1084 O LEU A 70 3.409 9.106 -1.049 1.00 0.00 O ATOM 1085 CB LEU A 70 5.718 6.763 -0.553 1.00 0.00 C ATOM 1086 CG LEU A 70 5.834 5.789 0.640 1.00 0.00 C ATOM 1087 CD1 LEU A 70 4.698 4.772 0.809 1.00 0.00 C ATOM 1088 CD2 LEU A 70 7.147 5.039 0.507 1.00 0.00 C ATOM 0 H LEU A 70 4.889 5.316 -2.395 1.00 0.00 H new ATOM 0 HA LEU A 70 3.585 6.726 -0.400 1.00 0.00 H new ATOM 0 HB2 LEU A 70 6.405 6.432 -1.332 1.00 0.00 H new ATOM 0 HB3 LEU A 70 6.057 7.746 -0.225 1.00 0.00 H new ATOM 0 HG LEU A 70 5.775 6.414 1.531 1.00 0.00 H new ATOM 0 HD11 LEU A 70 4.896 4.147 1.680 1.00 0.00 H new ATOM 0 HD12 LEU A 70 3.755 5.300 0.948 1.00 0.00 H new ATOM 0 HD13 LEU A 70 4.635 4.145 -0.081 1.00 0.00 H new ATOM 0 HD21 LEU A 70 7.254 4.343 1.339 1.00 0.00 H new ATOM 0 HD22 LEU A 70 7.157 4.486 -0.432 1.00 0.00 H new ATOM 0 HD23 LEU A 70 7.974 5.749 0.519 1.00 0.00 H new ATOM 1100 N ARG A 71 4.764 8.699 -2.812 1.00 0.00 N ATOM 1101 CA ARG A 71 4.598 10.005 -3.441 1.00 0.00 C ATOM 1102 C ARG A 71 3.169 10.200 -3.920 1.00 0.00 C ATOM 1103 O ARG A 71 2.628 11.290 -3.766 1.00 0.00 O ATOM 1104 CB ARG A 71 5.634 10.199 -4.565 1.00 0.00 C ATOM 1105 CG ARG A 71 5.236 11.325 -5.536 1.00 0.00 C ATOM 1106 CD ARG A 71 6.428 11.945 -6.257 1.00 0.00 C ATOM 1107 NE ARG A 71 7.109 12.921 -5.393 1.00 0.00 N ATOM 1108 CZ ARG A 71 8.425 13.154 -5.366 1.00 0.00 C ATOM 1109 NH1 ARG A 71 9.229 12.635 -6.291 1.00 0.00 N ATOM 1110 NH2 ARG A 71 8.912 13.897 -4.384 1.00 0.00 N ATOM 0 H ARG A 71 5.405 8.082 -3.311 1.00 0.00 H new ATOM 0 HA ARG A 71 4.785 10.781 -2.698 1.00 0.00 H new ATOM 0 HB2 ARG A 71 6.605 10.427 -4.126 1.00 0.00 H new ATOM 0 HB3 ARG A 71 5.745 9.267 -5.119 1.00 0.00 H new ATOM 0 HG2 ARG A 71 4.538 10.930 -6.274 1.00 0.00 H new ATOM 0 HG3 ARG A 71 4.709 12.103 -4.984 1.00 0.00 H new ATOM 0 HD2 ARG A 71 7.128 11.163 -6.552 1.00 0.00 H new ATOM 0 HD3 ARG A 71 6.092 12.434 -7.171 1.00 0.00 H new ATOM 0 HE ARG A 71 6.526 13.468 -4.759 1.00 0.00 H new ATOM 0 HH11 ARG A 71 8.843 12.051 -7.033 1.00 0.00 H new ATOM 0 HH12 ARG A 71 10.231 12.821 -6.258 1.00 0.00 H new ATOM 0 HH21 ARG A 71 8.287 14.276 -3.673 1.00 0.00 H new ATOM 0 HH22 ARG A 71 9.912 14.091 -4.339 1.00 0.00 H new ATOM 1124 N LEU A 72 2.544 9.181 -4.506 1.00 0.00 N ATOM 1125 CA LEU A 72 1.162 9.304 -4.960 1.00 0.00 C ATOM 1126 C LEU A 72 0.260 9.613 -3.754 1.00 0.00 C ATOM 1127 O LEU A 72 -0.625 10.464 -3.851 1.00 0.00 O ATOM 1128 CB LEU A 72 0.740 8.063 -5.780 1.00 0.00 C ATOM 1129 CG LEU A 72 1.607 7.854 -7.047 1.00 0.00 C ATOM 1130 CD1 LEU A 72 1.246 6.534 -7.729 1.00 0.00 C ATOM 1131 CD2 LEU A 72 1.497 9.002 -8.061 1.00 0.00 C ATOM 0 H LEU A 72 2.968 8.269 -4.676 1.00 0.00 H new ATOM 0 HA LEU A 72 1.056 10.141 -5.650 1.00 0.00 H new ATOM 0 HB2 LEU A 72 0.808 7.177 -5.149 1.00 0.00 H new ATOM 0 HB3 LEU A 72 -0.305 8.166 -6.074 1.00 0.00 H new ATOM 0 HG LEU A 72 2.641 7.831 -6.703 1.00 0.00 H new ATOM 0 HD11 LEU A 72 1.864 6.402 -8.617 1.00 0.00 H new ATOM 0 HD12 LEU A 72 1.421 5.708 -7.039 1.00 0.00 H new ATOM 0 HD13 LEU A 72 0.195 6.549 -8.017 1.00 0.00 H new ATOM 0 HD21 LEU A 72 2.130 8.789 -8.922 1.00 0.00 H new ATOM 0 HD22 LEU A 72 0.462 9.101 -8.387 1.00 0.00 H new ATOM 0 HD23 LEU A 72 1.821 9.932 -7.594 1.00 0.00 H new ATOM 1143 N SER A 73 0.541 9.012 -2.593 1.00 0.00 N ATOM 1144 CA SER A 73 -0.091 9.305 -1.311 1.00 0.00 C ATOM 1145 C SER A 73 0.588 10.484 -0.582 1.00 0.00 C ATOM 1146 O SER A 73 0.557 10.561 0.652 1.00 0.00 O ATOM 1147 CB SER A 73 -0.150 8.011 -0.487 1.00 0.00 C ATOM 1148 OG SER A 73 -0.989 8.107 0.653 1.00 0.00 O ATOM 0 H SER A 73 1.245 8.278 -2.523 1.00 0.00 H new ATOM 0 HA SER A 73 -1.113 9.648 -1.471 1.00 0.00 H new ATOM 0 HB2 SER A 73 -0.505 7.200 -1.123 1.00 0.00 H new ATOM 0 HB3 SER A 73 0.858 7.747 -0.166 1.00 0.00 H new ATOM 0 HG SER A 73 -0.795 8.939 1.133 1.00 0.00 H new