USER MOD reduce.3.24.130724 H: found=0, std=0, add=337, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 337 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 35 ASN : amide:sc= -0.0719 K(o=-0.11,f=-10!) USER MOD Set 1.2: A 37 LYS NZ :NH3+ 170:sc= -0.0356 (180deg=-1.26) USER MOD Set 2.1: A 30 TYR OH : rot 180:sc= -0.893 USER MOD Set 2.2: A 42 ASN :FLIP amide:sc= -8.9! C(o=-14!,f=-9.8!) USER MOD Single : A 10 SER OG : rot -24:sc= 0.0664 USER MOD Single : A 20 LYS NZ :NH3+ 136:sc= 0.397 (180deg=0) USER MOD Single : A 26 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 TYR OH : rot 180:sc= -1.04 USER MOD Single : A 33 HIS : no HE2:sc= -0.484 K(o=-0.48,f=-1.8) USER MOD Single : A 38 THR OG1 : rot 180:sc= 0 USER MOD Single : A 39 GLN : amide:sc= 0.63 K(o=0.63,f=-0.23) USER MOD Single : A 40 TYR OH : rot -38:sc= 1.26 USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 97 N SER A 10 6.964 6.359 -5.955 1.00 0.00 N ATOM 98 CA SER A 10 6.698 7.761 -5.656 1.00 0.00 C ATOM 99 C SER A 10 5.258 7.953 -5.188 1.00 0.00 C ATOM 100 O SER A 10 4.499 6.992 -5.074 1.00 0.00 O ATOM 101 CB SER A 10 6.964 8.627 -6.889 1.00 0.00 C ATOM 102 OG SER A 10 6.164 8.216 -7.984 1.00 0.00 O ATOM 0 HA SER A 10 7.368 8.069 -4.853 1.00 0.00 H new ATOM 0 HB2 SER A 10 6.757 9.671 -6.655 1.00 0.00 H new ATOM 0 HB3 SER A 10 8.018 8.564 -7.161 1.00 0.00 H new ATOM 0 HG SER A 10 5.914 7.275 -7.871 1.00 0.00 H new ATOM 108 N GLU A 11 4.892 9.202 -4.918 1.00 0.00 N ATOM 109 CA GLU A 11 3.545 9.520 -4.461 1.00 0.00 C ATOM 110 C GLU A 11 2.506 8.686 -5.205 1.00 0.00 C ATOM 111 O GLU A 11 1.617 8.091 -4.595 1.00 0.00 O ATOM 112 CB GLU A 11 3.254 11.010 -4.657 1.00 0.00 C ATOM 113 CG GLU A 11 3.723 11.550 -5.997 1.00 0.00 C ATOM 114 CD GLU A 11 3.810 13.064 -6.018 1.00 0.00 C ATOM 115 OE1 GLU A 11 4.025 13.660 -4.942 1.00 0.00 O ATOM 116 OE2 GLU A 11 3.662 13.652 -7.110 1.00 0.00 O ATOM 0 H GLU A 11 5.509 10.009 -5.008 1.00 0.00 H new ATOM 0 HA GLU A 11 3.484 9.282 -3.399 1.00 0.00 H new ATOM 0 HB2 GLU A 11 2.181 11.178 -4.563 1.00 0.00 H new ATOM 0 HB3 GLU A 11 3.736 11.574 -3.859 1.00 0.00 H new ATOM 0 HG2 GLU A 11 4.701 11.130 -6.231 1.00 0.00 H new ATOM 0 HG3 GLU A 11 3.039 11.218 -6.778 1.00 0.00 H new ATOM 123 N LEU A 12 2.625 8.648 -6.528 1.00 0.00 N ATOM 124 CA LEU A 12 1.697 7.887 -7.358 1.00 0.00 C ATOM 125 C LEU A 12 0.277 8.430 -7.225 1.00 0.00 C ATOM 126 O LEU A 12 -0.683 7.666 -7.142 1.00 0.00 O ATOM 127 CB LEU A 12 1.728 6.408 -6.968 1.00 0.00 C ATOM 128 CG LEU A 12 3.050 5.678 -7.210 1.00 0.00 C ATOM 129 CD1 LEU A 12 3.237 4.562 -6.195 1.00 0.00 C ATOM 130 CD2 LEU A 12 3.103 5.127 -8.628 1.00 0.00 C ATOM 0 H LEU A 12 3.354 9.135 -7.049 1.00 0.00 H new ATOM 0 HA LEU A 12 2.010 7.989 -8.397 1.00 0.00 H new ATOM 0 HB2 LEU A 12 1.479 6.327 -5.910 1.00 0.00 H new ATOM 0 HB3 LEU A 12 0.944 5.891 -7.521 1.00 0.00 H new ATOM 0 HG LEU A 12 3.865 6.392 -7.088 1.00 0.00 H new ATOM 0 HD11 LEU A 12 4.183 4.054 -6.383 1.00 0.00 H new ATOM 0 HD12 LEU A 12 3.244 4.982 -5.189 1.00 0.00 H new ATOM 0 HD13 LEU A 12 2.418 3.848 -6.284 1.00 0.00 H new ATOM 0 HD21 LEU A 12 4.050 4.611 -8.783 1.00 0.00 H new ATOM 0 HD22 LEU A 12 2.280 4.428 -8.778 1.00 0.00 H new ATOM 0 HD23 LEU A 12 3.016 5.947 -9.341 1.00 0.00 H new ATOM 142 N GLU A 13 0.155 9.753 -7.207 1.00 0.00 N ATOM 143 CA GLU A 13 -1.148 10.397 -7.086 1.00 0.00 C ATOM 144 C GLU A 13 -1.799 10.061 -5.748 1.00 0.00 C ATOM 145 O GLU A 13 -2.929 9.573 -5.699 1.00 0.00 O ATOM 146 CB GLU A 13 -2.064 9.966 -8.234 1.00 0.00 C ATOM 147 CG GLU A 13 -1.958 10.853 -9.463 1.00 0.00 C ATOM 148 CD GLU A 13 -2.875 10.407 -10.585 1.00 0.00 C ATOM 149 OE1 GLU A 13 -2.696 9.277 -11.085 1.00 0.00 O ATOM 150 OE2 GLU A 13 -3.773 11.188 -10.962 1.00 0.00 O ATOM 0 H GLU A 13 0.941 10.399 -7.275 1.00 0.00 H new ATOM 0 HA GLU A 13 -0.997 11.475 -7.136 1.00 0.00 H new ATOM 0 HB2 GLU A 13 -1.823 8.941 -8.514 1.00 0.00 H new ATOM 0 HB3 GLU A 13 -3.096 9.967 -7.884 1.00 0.00 H new ATOM 0 HG2 GLU A 13 -2.200 11.880 -9.188 1.00 0.00 H new ATOM 0 HG3 GLU A 13 -0.928 10.853 -9.819 1.00 0.00 H new ATOM 157 N LEU A 14 -1.078 10.323 -4.663 1.00 0.00 N ATOM 158 CA LEU A 14 -1.584 10.048 -3.323 1.00 0.00 C ATOM 159 C LEU A 14 -2.956 10.682 -3.118 1.00 0.00 C ATOM 160 O LEU A 14 -3.299 11.691 -3.734 1.00 0.00 O ATOM 161 CB LEU A 14 -0.605 10.570 -2.270 1.00 0.00 C ATOM 162 CG LEU A 14 0.829 10.050 -2.370 1.00 0.00 C ATOM 163 CD1 LEU A 14 1.811 11.090 -1.853 1.00 0.00 C ATOM 164 CD2 LEU A 14 0.978 8.745 -1.602 1.00 0.00 C ATOM 0 H LEU A 14 -0.141 10.726 -4.685 1.00 0.00 H new ATOM 0 HA LEU A 14 -1.684 8.968 -3.213 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -0.581 11.658 -2.333 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -0.994 10.316 -1.284 1.00 0.00 H new ATOM 0 HG LEU A 14 1.053 9.858 -3.419 1.00 0.00 H new ATOM 0 HD11 LEU A 14 2.827 10.702 -1.932 1.00 0.00 H new ATOM 0 HD12 LEU A 14 1.723 12.000 -2.446 1.00 0.00 H new ATOM 0 HD13 LEU A 14 1.588 11.314 -0.810 1.00 0.00 H new ATOM 0 HD21 LEU A 14 2.005 8.390 -1.684 1.00 0.00 H new ATOM 0 HD22 LEU A 14 0.734 8.911 -0.553 1.00 0.00 H new ATOM 0 HD23 LEU A 14 0.301 7.999 -2.018 1.00 0.00 H new ATOM 176 N PRO A 15 -3.760 10.080 -2.229 1.00 0.00 N ATOM 177 CA PRO A 15 -5.106 10.570 -1.920 1.00 0.00 C ATOM 178 C PRO A 15 -5.081 11.887 -1.152 1.00 0.00 C ATOM 179 O PRO A 15 -5.072 12.964 -1.747 1.00 0.00 O ATOM 180 CB PRO A 15 -5.699 9.456 -1.053 1.00 0.00 C ATOM 181 CG PRO A 15 -4.519 8.785 -0.440 1.00 0.00 C ATOM 182 CD PRO A 15 -3.416 8.873 -1.458 1.00 0.00 C ATOM 0 HA PRO A 15 -5.681 10.778 -2.822 1.00 0.00 H new ATOM 0 HB2 PRO A 15 -6.365 9.860 -0.291 1.00 0.00 H new ATOM 0 HB3 PRO A 15 -6.285 8.758 -1.651 1.00 0.00 H new ATOM 0 HG2 PRO A 15 -4.231 9.275 0.490 1.00 0.00 H new ATOM 0 HG3 PRO A 15 -4.744 7.746 -0.197 1.00 0.00 H new ATOM 0 HD2 PRO A 15 -2.438 8.963 -0.985 1.00 0.00 H new ATOM 0 HD3 PRO A 15 -3.382 7.987 -2.092 1.00 0.00 H new ATOM 190 N ALA A 16 -5.069 11.793 0.174 1.00 0.00 N ATOM 191 CA ALA A 16 -5.042 12.977 1.024 1.00 0.00 C ATOM 192 C ALA A 16 -4.248 12.719 2.300 1.00 0.00 C ATOM 193 O ALA A 16 -4.407 11.683 2.943 1.00 0.00 O ATOM 194 CB ALA A 16 -6.459 13.416 1.362 1.00 0.00 C ATOM 0 H ALA A 16 -5.078 10.909 0.683 1.00 0.00 H new ATOM 0 HA ALA A 16 -4.546 13.777 0.474 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -6.424 14.301 1.997 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -6.996 13.650 0.443 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -6.973 12.612 1.888 1.00 0.00 H new ATOM 200 N GLY A 17 -3.391 13.670 2.660 1.00 0.00 N ATOM 201 CA GLY A 17 -2.583 13.525 3.857 1.00 0.00 C ATOM 202 C GLY A 17 -1.327 12.713 3.615 1.00 0.00 C ATOM 203 O GLY A 17 -0.853 12.009 4.507 1.00 0.00 O ATOM 0 H GLY A 17 -3.242 14.537 2.145 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -2.308 14.513 4.227 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -3.176 13.047 4.636 1.00 0.00 H new ATOM 207 N TRP A 18 -0.786 12.809 2.406 1.00 0.00 N ATOM 208 CA TRP A 18 0.422 12.075 2.048 1.00 0.00 C ATOM 209 C TRP A 18 1.515 13.026 1.570 1.00 0.00 C ATOM 210 O TRP A 18 1.242 13.986 0.850 1.00 0.00 O ATOM 211 CB TRP A 18 0.115 11.044 0.962 1.00 0.00 C ATOM 212 CG TRP A 18 -0.748 9.916 1.440 1.00 0.00 C ATOM 213 CD1 TRP A 18 -2.103 9.808 1.310 1.00 0.00 C ATOM 214 CD2 TRP A 18 -0.314 8.737 2.128 1.00 0.00 C ATOM 215 NE1 TRP A 18 -2.538 8.633 1.875 1.00 0.00 N ATOM 216 CE2 TRP A 18 -1.459 7.958 2.383 1.00 0.00 C ATOM 217 CE3 TRP A 18 0.931 8.263 2.550 1.00 0.00 C ATOM 218 CZ2 TRP A 18 -1.395 6.733 3.042 1.00 0.00 C ATOM 219 CZ3 TRP A 18 0.993 7.047 3.205 1.00 0.00 C ATOM 220 CH2 TRP A 18 -0.163 6.293 3.445 1.00 0.00 C ATOM 0 H TRP A 18 -1.165 13.388 1.657 1.00 0.00 H new ATOM 0 HA TRP A 18 0.780 11.558 2.938 1.00 0.00 H new ATOM 0 HB2 TRP A 18 -0.380 11.542 0.128 1.00 0.00 H new ATOM 0 HB3 TRP A 18 1.052 10.638 0.581 1.00 0.00 H new ATOM 0 HD1 TRP A 18 -2.740 10.539 0.833 1.00 0.00 H new ATOM 0 HE1 TRP A 18 -3.507 8.315 1.910 1.00 0.00 H new ATOM 0 HE3 TRP A 18 1.828 8.836 2.368 1.00 0.00 H new ATOM 0 HZ2 TRP A 18 -2.285 6.151 3.228 1.00 0.00 H new ATOM 0 HZ3 TRP A 18 1.950 6.672 3.538 1.00 0.00 H new ATOM 0 HH2 TRP A 18 -0.081 5.346 3.958 1.00 0.00 H new ATOM 231 N GLU A 19 2.751 12.752 1.975 1.00 0.00 N ATOM 232 CA GLU A 19 3.883 13.584 1.587 1.00 0.00 C ATOM 233 C GLU A 19 5.139 12.739 1.393 1.00 0.00 C ATOM 234 O GLU A 19 5.608 12.080 2.322 1.00 0.00 O ATOM 235 CB GLU A 19 4.139 14.661 2.644 1.00 0.00 C ATOM 236 CG GLU A 19 4.952 15.838 2.130 1.00 0.00 C ATOM 237 CD GLU A 19 4.865 17.048 3.039 1.00 0.00 C ATOM 238 OE1 GLU A 19 5.359 16.966 4.184 1.00 0.00 O ATOM 239 OE2 GLU A 19 4.304 18.077 2.607 1.00 0.00 O ATOM 0 H GLU A 19 2.993 11.961 2.571 1.00 0.00 H new ATOM 0 HA GLU A 19 3.639 14.065 0.640 1.00 0.00 H new ATOM 0 HB2 GLU A 19 3.182 15.027 3.017 1.00 0.00 H new ATOM 0 HB3 GLU A 19 4.660 14.212 3.489 1.00 0.00 H new ATOM 0 HG2 GLU A 19 5.995 15.538 2.029 1.00 0.00 H new ATOM 0 HG3 GLU A 19 4.601 16.110 1.135 1.00 0.00 H new ATOM 246 N LYS A 20 5.679 12.763 0.179 1.00 0.00 N ATOM 247 CA LYS A 20 6.880 12.000 -0.139 1.00 0.00 C ATOM 248 C LYS A 20 8.123 12.685 0.420 1.00 0.00 C ATOM 249 O LYS A 20 8.475 13.789 0.003 1.00 0.00 O ATOM 250 CB LYS A 20 7.015 11.832 -1.654 1.00 0.00 C ATOM 251 CG LYS A 20 8.298 11.137 -2.077 1.00 0.00 C ATOM 252 CD LYS A 20 8.489 11.187 -3.584 1.00 0.00 C ATOM 253 CE LYS A 20 9.950 11.004 -3.967 1.00 0.00 C ATOM 254 NZ LYS A 20 10.279 11.698 -5.242 1.00 0.00 N ATOM 0 H LYS A 20 5.304 13.303 -0.601 1.00 0.00 H new ATOM 0 HA LYS A 20 6.790 11.017 0.323 1.00 0.00 H new ATOM 0 HB2 LYS A 20 6.163 11.262 -2.025 1.00 0.00 H new ATOM 0 HB3 LYS A 20 6.971 12.814 -2.125 1.00 0.00 H new ATOM 0 HG2 LYS A 20 9.148 11.610 -1.586 1.00 0.00 H new ATOM 0 HG3 LYS A 20 8.276 10.099 -1.746 1.00 0.00 H new ATOM 0 HD2 LYS A 20 7.888 10.408 -4.054 1.00 0.00 H new ATOM 0 HD3 LYS A 20 8.128 12.142 -3.966 1.00 0.00 H new ATOM 0 HE2 LYS A 20 10.586 11.389 -3.169 1.00 0.00 H new ATOM 0 HE3 LYS A 20 10.170 9.941 -4.065 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 11.184 12.199 -5.141 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 10.354 10.999 -6.008 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 9.529 12.381 -5.469 1.00 0.00 H new ATOM 268 N ILE A 21 8.784 12.023 1.363 1.00 0.00 N ATOM 269 CA ILE A 21 9.989 12.567 1.977 1.00 0.00 C ATOM 270 C ILE A 21 11.224 11.776 1.559 1.00 0.00 C ATOM 271 O ILE A 21 11.334 10.584 1.844 1.00 0.00 O ATOM 272 CB ILE A 21 9.888 12.567 3.513 1.00 0.00 C ATOM 273 CG1 ILE A 21 8.954 13.683 3.985 1.00 0.00 C ATOM 274 CG2 ILE A 21 11.268 12.726 4.135 1.00 0.00 C ATOM 275 CD1 ILE A 21 7.488 13.375 3.772 1.00 0.00 C ATOM 0 H ILE A 21 8.505 11.109 1.719 1.00 0.00 H new ATOM 0 HA ILE A 21 10.084 13.595 1.628 1.00 0.00 H new ATOM 0 HB ILE A 21 9.473 11.612 3.835 1.00 0.00 H new ATOM 0 HG12 ILE A 21 9.128 13.867 5.045 1.00 0.00 H new ATOM 0 HG13 ILE A 21 9.204 14.603 3.456 1.00 0.00 H new ATOM 0 HG21 ILE A 21 11.180 12.724 5.221 1.00 0.00 H new ATOM 0 HG22 ILE A 21 11.906 11.900 3.821 1.00 0.00 H new ATOM 0 HG23 ILE A 21 11.708 13.668 3.808 1.00 0.00 H new ATOM 0 HD11 ILE A 21 6.885 14.210 4.130 1.00 0.00 H new ATOM 0 HD12 ILE A 21 7.299 13.220 2.710 1.00 0.00 H new ATOM 0 HD13 ILE A 21 7.222 12.473 4.323 1.00 0.00 H new ATOM 287 N GLU A 22 12.151 12.449 0.884 1.00 0.00 N ATOM 288 CA GLU A 22 13.378 11.807 0.428 1.00 0.00 C ATOM 289 C GLU A 22 14.534 12.108 1.378 1.00 0.00 C ATOM 290 O GLU A 22 14.921 13.263 1.556 1.00 0.00 O ATOM 291 CB GLU A 22 13.731 12.276 -0.985 1.00 0.00 C ATOM 292 CG GLU A 22 12.574 12.176 -1.966 1.00 0.00 C ATOM 293 CD GLU A 22 12.652 13.215 -3.068 1.00 0.00 C ATOM 294 OE1 GLU A 22 12.465 14.413 -2.768 1.00 0.00 O ATOM 295 OE2 GLU A 22 12.901 12.831 -4.230 1.00 0.00 O ATOM 0 H GLU A 22 12.076 13.437 0.641 1.00 0.00 H new ATOM 0 HA GLU A 22 13.211 10.730 0.415 1.00 0.00 H new ATOM 0 HB2 GLU A 22 14.071 13.311 -0.941 1.00 0.00 H new ATOM 0 HB3 GLU A 22 14.565 11.682 -1.358 1.00 0.00 H new ATOM 0 HG2 GLU A 22 12.564 11.181 -2.410 1.00 0.00 H new ATOM 0 HG3 GLU A 22 11.634 12.294 -1.427 1.00 0.00 H new ATOM 302 N ASP A 23 15.080 11.061 1.986 1.00 0.00 N ATOM 303 CA ASP A 23 16.192 11.211 2.918 1.00 0.00 C ATOM 304 C ASP A 23 17.405 10.413 2.450 1.00 0.00 C ATOM 305 O ASP A 23 17.282 9.333 1.872 1.00 0.00 O ATOM 306 CB ASP A 23 15.776 10.758 4.318 1.00 0.00 C ATOM 307 CG ASP A 23 15.202 11.890 5.147 1.00 0.00 C ATOM 308 OD1 ASP A 23 13.996 12.179 5.001 1.00 0.00 O ATOM 309 OD2 ASP A 23 15.959 12.487 5.941 1.00 0.00 O ATOM 0 H ASP A 23 14.771 10.099 1.850 1.00 0.00 H new ATOM 0 HA ASP A 23 16.466 12.266 2.953 1.00 0.00 H new ATOM 0 HB2 ASP A 23 15.036 9.962 4.234 1.00 0.00 H new ATOM 0 HB3 ASP A 23 16.640 10.337 4.832 1.00 0.00 H new ATOM 314 N PRO A 24 18.605 10.956 2.704 1.00 0.00 N ATOM 315 CA PRO A 24 19.863 10.311 2.317 1.00 0.00 C ATOM 316 C PRO A 24 20.148 9.057 3.136 1.00 0.00 C ATOM 317 O PRO A 24 20.722 8.092 2.633 1.00 0.00 O ATOM 318 CB PRO A 24 20.915 11.386 2.603 1.00 0.00 C ATOM 319 CG PRO A 24 20.305 12.242 3.659 1.00 0.00 C ATOM 320 CD PRO A 24 18.825 12.240 3.390 1.00 0.00 C ATOM 0 HA PRO A 24 19.846 9.975 1.280 1.00 0.00 H new ATOM 0 HB2 PRO A 24 21.851 10.943 2.944 1.00 0.00 H new ATOM 0 HB3 PRO A 24 21.144 11.964 1.708 1.00 0.00 H new ATOM 0 HG2 PRO A 24 20.522 11.850 4.653 1.00 0.00 H new ATOM 0 HG3 PRO A 24 20.707 13.254 3.621 1.00 0.00 H new ATOM 0 HD2 PRO A 24 18.249 12.307 4.313 1.00 0.00 H new ATOM 0 HD3 PRO A 24 18.529 13.084 2.768 1.00 0.00 H new ATOM 328 N VAL A 25 19.742 9.077 4.402 1.00 0.00 N ATOM 329 CA VAL A 25 19.952 7.941 5.291 1.00 0.00 C ATOM 330 C VAL A 25 18.669 7.137 5.467 1.00 0.00 C ATOM 331 O VAL A 25 18.682 5.907 5.408 1.00 0.00 O ATOM 332 CB VAL A 25 20.455 8.395 6.674 1.00 0.00 C ATOM 333 CG1 VAL A 25 20.780 7.192 7.546 1.00 0.00 C ATOM 334 CG2 VAL A 25 21.668 9.302 6.528 1.00 0.00 C ATOM 0 H VAL A 25 19.266 9.868 4.835 1.00 0.00 H new ATOM 0 HA VAL A 25 20.711 7.312 4.826 1.00 0.00 H new ATOM 0 HB VAL A 25 19.662 8.962 7.161 1.00 0.00 H new ATOM 0 HG11 VAL A 25 21.134 7.533 8.519 1.00 0.00 H new ATOM 0 HG12 VAL A 25 19.884 6.585 7.678 1.00 0.00 H new ATOM 0 HG13 VAL A 25 21.555 6.594 7.067 1.00 0.00 H new ATOM 0 HG21 VAL A 25 22.010 9.613 7.515 1.00 0.00 H new ATOM 0 HG22 VAL A 25 22.467 8.762 6.020 1.00 0.00 H new ATOM 0 HG23 VAL A 25 21.397 10.181 5.944 1.00 0.00 H new ATOM 344 N TYR A 26 17.563 7.839 5.684 1.00 0.00 N ATOM 345 CA TYR A 26 16.270 7.190 5.872 1.00 0.00 C ATOM 346 C TYR A 26 15.687 6.742 4.536 1.00 0.00 C ATOM 347 O TYR A 26 14.958 5.753 4.464 1.00 0.00 O ATOM 348 CB TYR A 26 15.297 8.139 6.573 1.00 0.00 C ATOM 349 CG TYR A 26 15.760 8.578 7.944 1.00 0.00 C ATOM 350 CD1 TYR A 26 16.772 9.519 8.089 1.00 0.00 C ATOM 351 CD2 TYR A 26 15.185 8.051 9.094 1.00 0.00 C ATOM 352 CE1 TYR A 26 17.198 9.922 9.340 1.00 0.00 C ATOM 353 CE2 TYR A 26 15.605 8.449 10.349 1.00 0.00 C ATOM 354 CZ TYR A 26 16.612 9.384 10.466 1.00 0.00 C ATOM 355 OH TYR A 26 17.033 9.784 11.714 1.00 0.00 O ATOM 0 H TYR A 26 17.535 8.857 5.734 1.00 0.00 H new ATOM 0 HA TYR A 26 16.421 6.309 6.496 1.00 0.00 H new ATOM 0 HB2 TYR A 26 15.150 9.021 5.949 1.00 0.00 H new ATOM 0 HB3 TYR A 26 14.328 7.649 6.666 1.00 0.00 H new ATOM 0 HD1 TYR A 26 17.233 9.942 7.209 1.00 0.00 H new ATOM 0 HD2 TYR A 26 14.397 7.318 9.006 1.00 0.00 H new ATOM 0 HE1 TYR A 26 17.986 10.655 9.435 1.00 0.00 H new ATOM 0 HE2 TYR A 26 15.147 8.030 11.233 1.00 0.00 H new ATOM 0 HH TYR A 26 16.518 9.311 12.400 1.00 0.00 H new ATOM 365 N GLY A 27 16.015 7.477 3.477 1.00 0.00 N ATOM 366 CA GLY A 27 15.516 7.140 2.157 1.00 0.00 C ATOM 367 C GLY A 27 14.192 7.810 1.848 1.00 0.00 C ATOM 368 O GLY A 27 13.770 8.722 2.560 1.00 0.00 O ATOM 0 H GLY A 27 16.617 8.300 3.510 1.00 0.00 H new ATOM 0 HA2 GLY A 27 16.252 7.434 1.408 1.00 0.00 H new ATOM 0 HA3 GLY A 27 15.399 6.059 2.082 1.00 0.00 H new ATOM 372 N ILE A 28 13.536 7.359 0.784 1.00 0.00 N ATOM 373 CA ILE A 28 12.253 7.923 0.384 1.00 0.00 C ATOM 374 C ILE A 28 11.100 7.225 1.096 1.00 0.00 C ATOM 375 O ILE A 28 10.860 6.034 0.894 1.00 0.00 O ATOM 376 CB ILE A 28 12.041 7.815 -1.138 1.00 0.00 C ATOM 377 CG1 ILE A 28 13.166 8.536 -1.883 1.00 0.00 C ATOM 378 CG2 ILE A 28 10.688 8.390 -1.526 1.00 0.00 C ATOM 379 CD1 ILE A 28 12.943 8.623 -3.377 1.00 0.00 C ATOM 0 H ILE A 28 13.872 6.605 0.184 1.00 0.00 H new ATOM 0 HA ILE A 28 12.269 8.975 0.667 1.00 0.00 H new ATOM 0 HB ILE A 28 12.060 6.762 -1.419 1.00 0.00 H new ATOM 0 HG12 ILE A 28 13.270 9.543 -1.480 1.00 0.00 H new ATOM 0 HG13 ILE A 28 14.106 8.018 -1.694 1.00 0.00 H new ATOM 0 HG21 ILE A 28 10.553 8.307 -2.604 1.00 0.00 H new ATOM 0 HG22 ILE A 28 9.898 7.837 -1.017 1.00 0.00 H new ATOM 0 HG23 ILE A 28 10.642 9.439 -1.235 1.00 0.00 H new ATOM 0 HD11 ILE A 28 13.780 9.146 -3.840 1.00 0.00 H new ATOM 0 HD12 ILE A 28 12.869 7.618 -3.793 1.00 0.00 H new ATOM 0 HD13 ILE A 28 12.020 9.167 -3.576 1.00 0.00 H new ATOM 391 N TYR A 29 10.387 7.973 1.931 1.00 0.00 N ATOM 392 CA TYR A 29 9.258 7.427 2.674 1.00 0.00 C ATOM 393 C TYR A 29 8.089 8.407 2.688 1.00 0.00 C ATOM 394 O TYR A 29 8.283 9.623 2.690 1.00 0.00 O ATOM 395 CB TYR A 29 9.678 7.095 4.108 1.00 0.00 C ATOM 396 CG TYR A 29 10.154 8.297 4.892 1.00 0.00 C ATOM 397 CD1 TYR A 29 11.491 8.674 4.880 1.00 0.00 C ATOM 398 CD2 TYR A 29 9.267 9.054 5.648 1.00 0.00 C ATOM 399 CE1 TYR A 29 11.931 9.770 5.596 1.00 0.00 C ATOM 400 CE2 TYR A 29 9.697 10.153 6.365 1.00 0.00 C ATOM 401 CZ TYR A 29 11.030 10.507 6.336 1.00 0.00 C ATOM 402 OH TYR A 29 11.464 11.600 7.051 1.00 0.00 O ATOM 0 H TYR A 29 10.571 8.960 2.110 1.00 0.00 H new ATOM 0 HA TYR A 29 8.935 6.513 2.176 1.00 0.00 H new ATOM 0 HB2 TYR A 29 8.835 6.642 4.629 1.00 0.00 H new ATOM 0 HB3 TYR A 29 10.474 6.350 4.082 1.00 0.00 H new ATOM 0 HD1 TYR A 29 12.199 8.100 4.301 1.00 0.00 H new ATOM 0 HD2 TYR A 29 8.223 8.778 5.675 1.00 0.00 H new ATOM 0 HE1 TYR A 29 12.974 10.048 5.577 1.00 0.00 H new ATOM 0 HE2 TYR A 29 8.994 10.732 6.945 1.00 0.00 H new ATOM 0 HH TYR A 29 10.705 12.009 7.516 1.00 0.00 H new ATOM 412 N TYR A 30 6.875 7.868 2.699 1.00 0.00 N ATOM 413 CA TYR A 30 5.673 8.693 2.711 1.00 0.00 C ATOM 414 C TYR A 30 5.121 8.832 4.127 1.00 0.00 C ATOM 415 O TYR A 30 4.956 7.842 4.841 1.00 0.00 O ATOM 416 CB TYR A 30 4.607 8.093 1.792 1.00 0.00 C ATOM 417 CG TYR A 30 5.152 7.612 0.466 1.00 0.00 C ATOM 418 CD1 TYR A 30 5.581 8.514 -0.499 1.00 0.00 C ATOM 419 CD2 TYR A 30 5.239 6.255 0.180 1.00 0.00 C ATOM 420 CE1 TYR A 30 6.078 8.079 -1.712 1.00 0.00 C ATOM 421 CE2 TYR A 30 5.736 5.811 -1.030 1.00 0.00 C ATOM 422 CZ TYR A 30 6.154 6.727 -1.973 1.00 0.00 C ATOM 423 OH TYR A 30 6.651 6.290 -3.180 1.00 0.00 O ATOM 0 H TYR A 30 6.697 6.864 2.700 1.00 0.00 H new ATOM 0 HA TYR A 30 5.941 9.685 2.346 1.00 0.00 H new ATOM 0 HB2 TYR A 30 4.127 7.258 2.303 1.00 0.00 H new ATOM 0 HB3 TYR A 30 3.835 8.840 1.608 1.00 0.00 H new ATOM 0 HD1 TYR A 30 5.525 9.574 -0.297 1.00 0.00 H new ATOM 0 HD2 TYR A 30 4.913 5.535 0.916 1.00 0.00 H new ATOM 0 HE1 TYR A 30 6.405 8.794 -2.452 1.00 0.00 H new ATOM 0 HE2 TYR A 30 5.797 4.753 -1.237 1.00 0.00 H new ATOM 0 HH TYR A 30 6.637 5.310 -3.204 1.00 0.00 H new ATOM 433 N VAL A 31 4.836 10.067 4.526 1.00 0.00 N ATOM 434 CA VAL A 31 4.301 10.337 5.855 1.00 0.00 C ATOM 435 C VAL A 31 2.817 10.681 5.790 1.00 0.00 C ATOM 436 O VAL A 31 2.380 11.427 4.914 1.00 0.00 O ATOM 437 CB VAL A 31 5.055 11.492 6.540 1.00 0.00 C ATOM 438 CG1 VAL A 31 4.533 12.834 6.052 1.00 0.00 C ATOM 439 CG2 VAL A 31 4.937 11.382 8.052 1.00 0.00 C ATOM 0 H VAL A 31 4.967 10.897 3.948 1.00 0.00 H new ATOM 0 HA VAL A 31 4.435 9.428 6.441 1.00 0.00 H new ATOM 0 HB VAL A 31 6.110 11.422 6.275 1.00 0.00 H new ATOM 0 HG11 VAL A 31 5.078 13.638 6.547 1.00 0.00 H new ATOM 0 HG12 VAL A 31 4.675 12.909 4.974 1.00 0.00 H new ATOM 0 HG13 VAL A 31 3.471 12.918 6.285 1.00 0.00 H new ATOM 0 HG21 VAL A 31 5.476 12.206 8.520 1.00 0.00 H new ATOM 0 HG22 VAL A 31 3.886 11.426 8.339 1.00 0.00 H new ATOM 0 HG23 VAL A 31 5.364 10.435 8.382 1.00 0.00 H new ATOM 449 N ASP A 32 2.047 10.132 6.724 1.00 0.00 N ATOM 450 CA ASP A 32 0.612 10.382 6.774 1.00 0.00 C ATOM 451 C ASP A 32 0.298 11.564 7.686 1.00 0.00 C ATOM 452 O ASP A 32 0.527 11.507 8.895 1.00 0.00 O ATOM 453 CB ASP A 32 -0.128 9.135 7.263 1.00 0.00 C ATOM 454 CG ASP A 32 0.253 7.893 6.481 1.00 0.00 C ATOM 455 OD1 ASP A 32 1.447 7.744 6.148 1.00 0.00 O ATOM 456 OD2 ASP A 32 -0.644 7.070 6.200 1.00 0.00 O ATOM 0 H ASP A 32 2.393 9.511 7.456 1.00 0.00 H new ATOM 0 HA ASP A 32 0.275 10.624 5.766 1.00 0.00 H new ATOM 0 HB2 ASP A 32 0.090 8.977 8.319 1.00 0.00 H new ATOM 0 HB3 ASP A 32 -1.203 9.298 7.180 1.00 0.00 H new ATOM 461 N HIS A 33 -0.227 12.635 7.099 1.00 0.00 N ATOM 462 CA HIS A 33 -0.572 13.831 7.858 1.00 0.00 C ATOM 463 C HIS A 33 -1.831 13.603 8.689 1.00 0.00 C ATOM 464 O HIS A 33 -2.326 14.518 9.347 1.00 0.00 O ATOM 465 CB HIS A 33 -0.777 15.018 6.916 1.00 0.00 C ATOM 466 CG HIS A 33 0.487 15.493 6.268 1.00 0.00 C ATOM 467 ND1 HIS A 33 1.664 15.679 6.962 1.00 0.00 N ATOM 468 CD2 HIS A 33 0.754 15.820 4.982 1.00 0.00 C ATOM 469 CE1 HIS A 33 2.600 16.101 6.131 1.00 0.00 C ATOM 470 NE2 HIS A 33 2.073 16.195 4.923 1.00 0.00 N ATOM 0 H HIS A 33 -0.423 12.699 6.100 1.00 0.00 H new ATOM 0 HA HIS A 33 0.254 14.052 8.534 1.00 0.00 H new ATOM 0 HB2 HIS A 33 -1.490 14.737 6.141 1.00 0.00 H new ATOM 0 HB3 HIS A 33 -1.221 15.842 7.474 1.00 0.00 H new ATOM 0 HD1 HIS A 33 1.792 15.516 7.961 1.00 0.00 H new ATOM 0 HD2 HIS A 33 0.059 15.791 4.156 1.00 0.00 H new ATOM 0 HE1 HIS A 33 3.622 16.330 6.394 1.00 0.00 H new ATOM 478 N ILE A 34 -2.344 12.378 8.653 1.00 0.00 N ATOM 479 CA ILE A 34 -3.545 12.030 9.403 1.00 0.00 C ATOM 480 C ILE A 34 -3.279 10.875 10.362 1.00 0.00 C ATOM 481 O ILE A 34 -3.460 11.005 11.572 1.00 0.00 O ATOM 482 CB ILE A 34 -4.704 11.647 8.464 1.00 0.00 C ATOM 483 CG1 ILE A 34 -4.840 12.676 7.340 1.00 0.00 C ATOM 484 CG2 ILE A 34 -6.004 11.534 9.246 1.00 0.00 C ATOM 485 CD1 ILE A 34 -5.057 14.088 7.836 1.00 0.00 C ATOM 0 H ILE A 34 -1.947 11.610 8.112 1.00 0.00 H new ATOM 0 HA ILE A 34 -3.828 12.915 9.974 1.00 0.00 H new ATOM 0 HB ILE A 34 -4.485 10.677 8.018 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -3.941 12.650 6.724 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -5.674 12.393 6.698 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -6.814 11.263 8.569 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -5.901 10.767 10.014 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -6.230 12.491 9.717 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -5.145 14.763 6.985 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -5.972 14.129 8.428 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -4.211 14.391 8.454 1.00 0.00 H new ATOM 497 N ASN A 35 -2.846 9.745 9.813 1.00 0.00 N ATOM 498 CA ASN A 35 -2.553 8.566 10.620 1.00 0.00 C ATOM 499 C ASN A 35 -1.268 8.759 11.419 1.00 0.00 C ATOM 500 O ASN A 35 -1.002 8.028 12.373 1.00 0.00 O ATOM 501 CB ASN A 35 -2.432 7.329 9.727 1.00 0.00 C ATOM 502 CG ASN A 35 -3.778 6.700 9.424 1.00 0.00 C ATOM 503 OD1 ASN A 35 -3.901 5.477 9.348 1.00 0.00 O ATOM 504 ND2 ASN A 35 -4.795 7.535 9.248 1.00 0.00 N ATOM 0 H ASN A 35 -2.690 9.621 8.813 1.00 0.00 H new ATOM 0 HA ASN A 35 -3.376 8.421 11.320 1.00 0.00 H new ATOM 0 HB2 ASN A 35 -1.945 7.606 8.792 1.00 0.00 H new ATOM 0 HB3 ASN A 35 -1.792 6.594 10.215 1.00 0.00 H new ATOM 0 HD21 ASN A 35 -5.725 7.170 9.041 1.00 0.00 H new ATOM 0 HD22 ASN A 35 -4.647 8.542 9.320 1.00 0.00 H new ATOM 511 N ARG A 36 -0.474 9.748 11.022 1.00 0.00 N ATOM 512 CA ARG A 36 0.783 10.037 11.700 1.00 0.00 C ATOM 513 C ARG A 36 1.717 8.831 11.652 1.00 0.00 C ATOM 514 O ARG A 36 2.462 8.571 12.597 1.00 0.00 O ATOM 515 CB ARG A 36 0.523 10.437 13.154 1.00 0.00 C ATOM 516 CG ARG A 36 -0.830 11.093 13.373 1.00 0.00 C ATOM 517 CD ARG A 36 -0.776 12.122 14.491 1.00 0.00 C ATOM 518 NE ARG A 36 -0.910 11.507 15.808 1.00 0.00 N ATOM 519 CZ ARG A 36 -0.751 12.170 16.949 1.00 0.00 C ATOM 520 NH1 ARG A 36 -0.455 13.462 16.932 1.00 0.00 N ATOM 521 NH2 ARG A 36 -0.889 11.540 18.108 1.00 0.00 N ATOM 0 H ARG A 36 -0.679 10.362 10.234 1.00 0.00 H new ATOM 0 HA ARG A 36 1.263 10.867 11.182 1.00 0.00 H new ATOM 0 HB2 ARG A 36 0.593 9.550 13.784 1.00 0.00 H new ATOM 0 HB3 ARG A 36 1.306 11.122 13.479 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -1.156 11.573 12.451 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -1.570 10.330 13.614 1.00 0.00 H new ATOM 0 HD2 ARG A 36 0.168 12.665 14.439 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -1.572 12.853 14.350 1.00 0.00 H new ATOM 0 HE ARG A 36 -1.138 10.514 15.855 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -0.349 13.949 16.042 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -0.333 13.969 17.809 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -1.117 10.546 18.124 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -0.767 12.050 18.983 1.00 0.00 H new ATOM 535 N LYS A 37 1.671 8.098 10.545 1.00 0.00 N ATOM 536 CA LYS A 37 2.512 6.920 10.372 1.00 0.00 C ATOM 537 C LYS A 37 3.342 7.027 9.097 1.00 0.00 C ATOM 538 O LYS A 37 2.931 7.665 8.127 1.00 0.00 O ATOM 539 CB LYS A 37 1.651 5.655 10.328 1.00 0.00 C ATOM 540 CG LYS A 37 0.656 5.557 11.471 1.00 0.00 C ATOM 541 CD LYS A 37 -0.004 4.189 11.520 1.00 0.00 C ATOM 542 CE LYS A 37 -1.287 4.159 10.702 1.00 0.00 C ATOM 543 NZ LYS A 37 -2.447 4.689 11.471 1.00 0.00 N ATOM 0 H LYS A 37 1.060 8.299 9.754 1.00 0.00 H new ATOM 0 HA LYS A 37 3.191 6.861 11.223 1.00 0.00 H new ATOM 0 HB2 LYS A 37 1.109 5.627 9.382 1.00 0.00 H new ATOM 0 HB3 LYS A 37 2.302 4.781 10.348 1.00 0.00 H new ATOM 0 HG2 LYS A 37 1.165 5.750 12.415 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -0.108 6.326 11.357 1.00 0.00 H new ATOM 0 HD2 LYS A 37 0.688 3.436 11.141 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -0.225 3.927 12.555 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -1.153 4.748 9.795 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -1.495 3.136 10.390 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -3.260 4.811 10.833 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -2.697 4.020 12.227 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -2.195 5.607 11.890 1.00 0.00 H new ATOM 557 N THR A 38 4.512 6.396 9.103 1.00 0.00 N ATOM 558 CA THR A 38 5.400 6.421 7.947 1.00 0.00 C ATOM 559 C THR A 38 5.866 5.016 7.582 1.00 0.00 C ATOM 560 O THR A 38 6.312 4.258 8.443 1.00 0.00 O ATOM 561 CB THR A 38 6.633 7.308 8.204 1.00 0.00 C ATOM 562 OG1 THR A 38 7.116 7.101 9.536 1.00 0.00 O ATOM 563 CG2 THR A 38 6.293 8.777 8.005 1.00 0.00 C ATOM 0 H THR A 38 4.867 5.861 9.896 1.00 0.00 H new ATOM 0 HA THR A 38 4.828 6.839 7.118 1.00 0.00 H new ATOM 0 HB THR A 38 7.408 7.031 7.490 1.00 0.00 H new ATOM 0 HG1 THR A 38 7.901 7.667 9.691 1.00 0.00 H new ATOM 0 HG21 THR A 38 7.179 9.384 8.192 1.00 0.00 H new ATOM 0 HG22 THR A 38 5.953 8.936 6.982 1.00 0.00 H new ATOM 0 HG23 THR A 38 5.503 9.065 8.699 1.00 0.00 H new ATOM 571 N GLN A 39 5.760 4.676 6.302 1.00 0.00 N ATOM 572 CA GLN A 39 6.171 3.361 5.824 1.00 0.00 C ATOM 573 C GLN A 39 6.758 3.452 4.419 1.00 0.00 C ATOM 574 O GLN A 39 6.737 4.512 3.794 1.00 0.00 O ATOM 575 CB GLN A 39 4.983 2.398 5.832 1.00 0.00 C ATOM 576 CG GLN A 39 3.791 2.895 5.031 1.00 0.00 C ATOM 577 CD GLN A 39 2.580 1.993 5.166 1.00 0.00 C ATOM 578 OE1 GLN A 39 2.216 1.585 6.269 1.00 0.00 O ATOM 579 NE2 GLN A 39 1.948 1.678 4.041 1.00 0.00 N ATOM 0 H GLN A 39 5.393 5.293 5.577 1.00 0.00 H new ATOM 0 HA GLN A 39 6.941 2.982 6.496 1.00 0.00 H new ATOM 0 HB2 GLN A 39 5.303 1.436 5.432 1.00 0.00 H new ATOM 0 HB3 GLN A 39 4.672 2.227 6.863 1.00 0.00 H new ATOM 0 HG2 GLN A 39 3.529 3.900 5.362 1.00 0.00 H new ATOM 0 HG3 GLN A 39 4.070 2.968 3.980 1.00 0.00 H new ATOM 0 HE21 GLN A 39 2.285 2.039 3.149 1.00 0.00 H new ATOM 0 HE22 GLN A 39 1.126 1.075 4.070 1.00 0.00 H new ATOM 588 N TYR A 40 7.281 2.333 3.929 1.00 0.00 N ATOM 589 CA TYR A 40 7.877 2.287 2.599 1.00 0.00 C ATOM 590 C TYR A 40 6.828 1.944 1.545 1.00 0.00 C ATOM 591 O TYR A 40 6.790 2.548 0.473 1.00 0.00 O ATOM 592 CB TYR A 40 9.010 1.260 2.560 1.00 0.00 C ATOM 593 CG TYR A 40 10.359 1.834 2.929 1.00 0.00 C ATOM 594 CD1 TYR A 40 10.510 2.643 4.048 1.00 0.00 C ATOM 595 CD2 TYR A 40 11.484 1.568 2.157 1.00 0.00 C ATOM 596 CE1 TYR A 40 11.741 3.170 4.389 1.00 0.00 C ATOM 597 CE2 TYR A 40 12.719 2.090 2.490 1.00 0.00 C ATOM 598 CZ TYR A 40 12.842 2.890 3.607 1.00 0.00 C ATOM 599 OH TYR A 40 14.070 3.413 3.941 1.00 0.00 O ATOM 0 H TYR A 40 7.304 1.446 4.433 1.00 0.00 H new ATOM 0 HA TYR A 40 8.283 3.274 2.375 1.00 0.00 H new ATOM 0 HB2 TYR A 40 8.773 0.443 3.242 1.00 0.00 H new ATOM 0 HB3 TYR A 40 9.068 0.833 1.559 1.00 0.00 H new ATOM 0 HD1 TYR A 40 9.650 2.864 4.663 1.00 0.00 H new ATOM 0 HD2 TYR A 40 11.391 0.942 1.282 1.00 0.00 H new ATOM 0 HE1 TYR A 40 11.840 3.797 5.263 1.00 0.00 H new ATOM 0 HE2 TYR A 40 13.583 1.873 1.879 1.00 0.00 H new ATOM 0 HH TYR A 40 13.956 4.326 4.278 1.00 0.00 H new ATOM 609 N GLU A 41 5.980 0.970 1.858 1.00 0.00 N ATOM 610 CA GLU A 41 4.931 0.546 0.938 1.00 0.00 C ATOM 611 C GLU A 41 3.992 1.704 0.612 1.00 0.00 C ATOM 612 O GLU A 41 3.312 2.231 1.491 1.00 0.00 O ATOM 613 CB GLU A 41 4.136 -0.616 1.536 1.00 0.00 C ATOM 614 CG GLU A 41 3.183 -1.273 0.551 1.00 0.00 C ATOM 615 CD GLU A 41 2.792 -2.678 0.966 1.00 0.00 C ATOM 616 OE1 GLU A 41 3.592 -3.609 0.733 1.00 0.00 O ATOM 617 OE2 GLU A 41 1.688 -2.847 1.524 1.00 0.00 O ATOM 0 H GLU A 41 5.999 0.460 2.741 1.00 0.00 H new ATOM 0 HA GLU A 41 5.406 0.215 0.015 1.00 0.00 H new ATOM 0 HB2 GLU A 41 4.832 -1.366 1.911 1.00 0.00 H new ATOM 0 HB3 GLU A 41 3.567 -0.253 2.392 1.00 0.00 H new ATOM 0 HG2 GLU A 41 2.285 -0.662 0.458 1.00 0.00 H new ATOM 0 HG3 GLU A 41 3.650 -1.306 -0.434 1.00 0.00 H new ATOM 624 N ASN A 42 3.962 2.095 -0.658 1.00 0.00 N ATOM 625 CA ASN A 42 3.108 3.191 -1.100 1.00 0.00 C ATOM 626 C ASN A 42 1.637 2.864 -0.865 1.00 0.00 C ATOM 627 O ASN A 42 1.185 1.739 -1.074 1.00 0.00 O ATOM 628 CB ASN A 42 3.346 3.484 -2.583 1.00 0.00 C ATOM 629 CG ASN A 42 2.837 4.853 -2.991 1.00 0.00 C ATOM 630 OD1 ASN A 42 1.521 4.984 -3.109 1.00 0.00 O flip ATOM 631 ND2 ASN A 42 3.618 5.782 -3.197 1.00 0.00 N flip ATOM 0 H ASN A 42 4.519 1.669 -1.399 1.00 0.00 H new ATOM 0 HA ASN A 42 3.363 4.075 -0.516 1.00 0.00 H new ATOM 0 HB2 ASN A 42 4.413 3.417 -2.797 1.00 0.00 H new ATOM 0 HB3 ASN A 42 2.852 2.721 -3.185 1.00 0.00 H new ATOM 0 HD21 ASN A 42 4.622 5.636 -3.094 1.00 0.00 H new ATOM 0 HD22 ASN A 42 3.261 6.697 -3.470 1.00 0.00 H new ATOM 638 N PRO A 43 0.871 3.871 -0.419 1.00 0.00 N ATOM 639 CA PRO A 43 -0.561 3.715 -0.146 1.00 0.00 C ATOM 640 C PRO A 43 -1.377 3.529 -1.421 1.00 0.00 C ATOM 641 O PRO A 43 -2.198 2.617 -1.517 1.00 0.00 O ATOM 642 CB PRO A 43 -0.936 5.030 0.541 1.00 0.00 C ATOM 643 CG PRO A 43 0.071 6.014 0.053 1.00 0.00 C ATOM 644 CD PRO A 43 1.344 5.239 -0.147 1.00 0.00 C ATOM 0 HA PRO A 43 -0.767 2.830 0.455 1.00 0.00 H new ATOM 0 HB2 PRO A 43 -1.949 5.338 0.280 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -0.901 4.933 1.626 1.00 0.00 H new ATOM 0 HG2 PRO A 43 -0.255 6.476 -0.879 1.00 0.00 H new ATOM 0 HG3 PRO A 43 0.213 6.818 0.775 1.00 0.00 H new ATOM 0 HD2 PRO A 43 1.929 5.634 -0.977 1.00 0.00 H new ATOM 0 HD3 PRO A 43 1.980 5.276 0.737 1.00 0.00 H new ATOM 652 N VAL A 44 -1.145 4.399 -2.399 1.00 0.00 N ATOM 653 CA VAL A 44 -1.858 4.329 -3.669 1.00 0.00 C ATOM 654 C VAL A 44 -1.759 2.935 -4.278 1.00 0.00 C ATOM 655 O VAL A 44 -2.733 2.414 -4.823 1.00 0.00 O ATOM 656 CB VAL A 44 -1.311 5.358 -4.677 1.00 0.00 C ATOM 657 CG1 VAL A 44 -2.033 5.236 -6.010 1.00 0.00 C ATOM 658 CG2 VAL A 44 -1.437 6.768 -4.119 1.00 0.00 C ATOM 0 H VAL A 44 -0.469 5.160 -2.336 1.00 0.00 H new ATOM 0 HA VAL A 44 -2.903 4.557 -3.459 1.00 0.00 H new ATOM 0 HB VAL A 44 -0.254 5.151 -4.844 1.00 0.00 H new ATOM 0 HG11 VAL A 44 -1.633 5.971 -6.709 1.00 0.00 H new ATOM 0 HG12 VAL A 44 -1.886 4.234 -6.413 1.00 0.00 H new ATOM 0 HG13 VAL A 44 -3.098 5.416 -5.865 1.00 0.00 H new ATOM 0 HG21 VAL A 44 -1.046 7.482 -4.844 1.00 0.00 H new ATOM 0 HG22 VAL A 44 -2.486 6.989 -3.921 1.00 0.00 H new ATOM 0 HG23 VAL A 44 -0.869 6.844 -3.192 1.00 0.00 H new ATOM 668 N LEU A 45 -0.578 2.336 -4.183 1.00 0.00 N ATOM 669 CA LEU A 45 -0.351 1.001 -4.725 1.00 0.00 C ATOM 670 C LEU A 45 -1.147 -0.044 -3.949 1.00 0.00 C ATOM 671 O LEU A 45 -1.905 -0.818 -4.532 1.00 0.00 O ATOM 672 CB LEU A 45 1.139 0.658 -4.682 1.00 0.00 C ATOM 673 CG LEU A 45 2.073 1.631 -5.403 1.00 0.00 C ATOM 674 CD1 LEU A 45 3.524 1.323 -5.071 1.00 0.00 C ATOM 675 CD2 LEU A 45 1.844 1.574 -6.907 1.00 0.00 C ATOM 0 H LEU A 45 0.238 2.754 -3.736 1.00 0.00 H new ATOM 0 HA LEU A 45 -0.690 0.994 -5.761 1.00 0.00 H new ATOM 0 HB2 LEU A 45 1.447 0.596 -3.638 1.00 0.00 H new ATOM 0 HB3 LEU A 45 1.276 -0.333 -5.114 1.00 0.00 H new ATOM 0 HG LEU A 45 1.850 2.641 -5.059 1.00 0.00 H new ATOM 0 HD11 LEU A 45 4.174 2.025 -5.593 1.00 0.00 H new ATOM 0 HD12 LEU A 45 3.679 1.416 -3.996 1.00 0.00 H new ATOM 0 HD13 LEU A 45 3.761 0.307 -5.386 1.00 0.00 H new ATOM 0 HD21 LEU A 45 2.517 2.273 -7.404 1.00 0.00 H new ATOM 0 HD22 LEU A 45 2.039 0.564 -7.267 1.00 0.00 H new ATOM 0 HD23 LEU A 45 0.812 1.845 -7.128 1.00 0.00 H new ATOM 687 N GLU A 46 -0.970 -0.057 -2.631 1.00 0.00 N ATOM 688 CA GLU A 46 -1.674 -1.006 -1.776 1.00 0.00 C ATOM 689 C GLU A 46 -3.162 -1.043 -2.114 1.00 0.00 C ATOM 690 O GLU A 46 -3.708 -2.096 -2.442 1.00 0.00 O ATOM 691 CB GLU A 46 -1.484 -0.637 -0.304 1.00 0.00 C ATOM 692 CG GLU A 46 -2.355 -1.445 0.643 1.00 0.00 C ATOM 693 CD GLU A 46 -1.687 -2.727 1.102 1.00 0.00 C ATOM 694 OE1 GLU A 46 -1.812 -3.748 0.394 1.00 0.00 O ATOM 695 OE2 GLU A 46 -1.038 -2.707 2.169 1.00 0.00 O ATOM 0 H GLU A 46 -0.346 0.578 -2.133 1.00 0.00 H new ATOM 0 HA GLU A 46 -1.254 -1.996 -1.953 1.00 0.00 H new ATOM 0 HB2 GLU A 46 -0.438 -0.781 -0.034 1.00 0.00 H new ATOM 0 HB3 GLU A 46 -1.704 0.422 -0.172 1.00 0.00 H new ATOM 0 HG2 GLU A 46 -2.600 -0.836 1.513 1.00 0.00 H new ATOM 0 HG3 GLU A 46 -3.295 -1.687 0.148 1.00 0.00 H new ATOM 702 N ALA A 47 -3.811 0.113 -2.032 1.00 0.00 N ATOM 703 CA ALA A 47 -5.234 0.214 -2.330 1.00 0.00 C ATOM 704 C ALA A 47 -5.577 -0.520 -3.622 1.00 0.00 C ATOM 705 O ALA A 47 -6.300 -1.516 -3.610 1.00 0.00 O ATOM 706 CB ALA A 47 -5.652 1.674 -2.423 1.00 0.00 C ATOM 0 H ALA A 47 -3.374 0.994 -1.761 1.00 0.00 H new ATOM 0 HA ALA A 47 -5.785 -0.259 -1.517 1.00 0.00 H new ATOM 0 HB1 ALA A 47 -6.717 1.734 -2.646 1.00 0.00 H new ATOM 0 HB2 ALA A 47 -5.451 2.171 -1.474 1.00 0.00 H new ATOM 0 HB3 ALA A 47 -5.087 2.164 -3.216 1.00 0.00 H new ATOM 712 N LYS A 48 -5.055 -0.020 -4.737 1.00 0.00 N ATOM 713 CA LYS A 48 -5.305 -0.628 -6.039 1.00 0.00 C ATOM 714 C LYS A 48 -4.935 -2.108 -6.028 1.00 0.00 C ATOM 715 O LYS A 48 -5.489 -2.901 -6.790 1.00 0.00 O ATOM 716 CB LYS A 48 -4.510 0.099 -7.125 1.00 0.00 C ATOM 717 CG LYS A 48 -3.158 -0.530 -7.414 1.00 0.00 C ATOM 718 CD LYS A 48 -2.141 0.511 -7.852 1.00 0.00 C ATOM 719 CE LYS A 48 -2.441 1.030 -9.250 1.00 0.00 C ATOM 720 NZ LYS A 48 -1.206 1.465 -9.958 1.00 0.00 N ATOM 0 H LYS A 48 -4.456 0.805 -4.765 1.00 0.00 H new ATOM 0 HA LYS A 48 -6.370 -0.539 -6.256 1.00 0.00 H new ATOM 0 HB2 LYS A 48 -5.097 0.116 -8.043 1.00 0.00 H new ATOM 0 HB3 LYS A 48 -4.362 1.136 -6.822 1.00 0.00 H new ATOM 0 HG2 LYS A 48 -2.796 -1.041 -6.522 1.00 0.00 H new ATOM 0 HG3 LYS A 48 -3.266 -1.285 -8.193 1.00 0.00 H new ATOM 0 HD2 LYS A 48 -2.142 1.342 -7.146 1.00 0.00 H new ATOM 0 HD3 LYS A 48 -1.142 0.076 -7.831 1.00 0.00 H new ATOM 0 HE2 LYS A 48 -2.935 0.250 -9.829 1.00 0.00 H new ATOM 0 HE3 LYS A 48 -3.136 1.867 -9.185 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 -1.454 1.812 -10.907 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 -0.747 2.227 -9.419 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 -0.553 0.660 -10.043 1.00 0.00 H new ATOM 734 N ARG A 49 -3.998 -2.473 -5.160 1.00 0.00 N ATOM 735 CA ARG A 49 -3.555 -3.858 -5.051 1.00 0.00 C ATOM 736 C ARG A 49 -4.582 -4.699 -4.299 1.00 0.00 C ATOM 737 O ARG A 49 -4.792 -5.871 -4.614 1.00 0.00 O ATOM 738 CB ARG A 49 -2.203 -3.929 -4.339 1.00 0.00 C ATOM 739 CG ARG A 49 -1.639 -5.337 -4.242 1.00 0.00 C ATOM 740 CD ARG A 49 -0.119 -5.325 -4.177 1.00 0.00 C ATOM 741 NE ARG A 49 0.486 -5.339 -5.505 1.00 0.00 N ATOM 742 CZ ARG A 49 0.452 -6.390 -6.318 1.00 0.00 C ATOM 743 NH1 ARG A 49 -0.156 -7.505 -5.939 1.00 0.00 N ATOM 744 NH2 ARG A 49 1.026 -6.325 -7.512 1.00 0.00 N ATOM 0 H ARG A 49 -3.531 -1.829 -4.522 1.00 0.00 H new ATOM 0 HA ARG A 49 -3.449 -4.260 -6.059 1.00 0.00 H new ATOM 0 HB2 ARG A 49 -1.490 -3.297 -4.868 1.00 0.00 H new ATOM 0 HB3 ARG A 49 -2.309 -3.519 -3.335 1.00 0.00 H new ATOM 0 HG2 ARG A 49 -2.038 -5.830 -3.356 1.00 0.00 H new ATOM 0 HG3 ARG A 49 -1.963 -5.920 -5.104 1.00 0.00 H new ATOM 0 HD2 ARG A 49 0.214 -4.439 -3.637 1.00 0.00 H new ATOM 0 HD3 ARG A 49 0.226 -6.191 -3.612 1.00 0.00 H new ATOM 0 HE ARG A 49 0.961 -4.496 -5.827 1.00 0.00 H new ATOM 0 HH11 ARG A 49 -0.599 -7.558 -5.022 1.00 0.00 H new ATOM 0 HH12 ARG A 49 -0.181 -8.310 -6.565 1.00 0.00 H new ATOM 0 HH21 ARG A 49 1.494 -5.468 -7.807 1.00 0.00 H new ATOM 0 HH22 ARG A 49 0.999 -7.132 -8.135 1.00 0.00 H new ATOM 758 N LYS A 50 -5.220 -4.094 -3.303 1.00 0.00 N ATOM 759 CA LYS A 50 -6.226 -4.786 -2.505 1.00 0.00 C ATOM 760 C LYS A 50 -7.628 -4.506 -3.036 1.00 0.00 C ATOM 761 O LYS A 50 -8.604 -5.110 -2.591 1.00 0.00 O ATOM 762 CB LYS A 50 -6.129 -4.356 -1.040 1.00 0.00 C ATOM 763 CG LYS A 50 -6.359 -2.870 -0.825 1.00 0.00 C ATOM 764 CD LYS A 50 -6.333 -2.509 0.650 1.00 0.00 C ATOM 765 CE LYS A 50 -7.719 -2.595 1.270 1.00 0.00 C ATOM 766 NZ LYS A 50 -8.455 -1.304 1.166 1.00 0.00 N ATOM 0 H LYS A 50 -5.058 -3.125 -3.029 1.00 0.00 H new ATOM 0 HA LYS A 50 -6.036 -5.857 -2.576 1.00 0.00 H new ATOM 0 HB2 LYS A 50 -6.860 -4.916 -0.457 1.00 0.00 H new ATOM 0 HB3 LYS A 50 -5.144 -4.622 -0.657 1.00 0.00 H new ATOM 0 HG2 LYS A 50 -5.593 -2.302 -1.353 1.00 0.00 H new ATOM 0 HG3 LYS A 50 -7.320 -2.584 -1.254 1.00 0.00 H new ATOM 0 HD2 LYS A 50 -5.655 -3.180 1.178 1.00 0.00 H new ATOM 0 HD3 LYS A 50 -5.941 -1.499 0.772 1.00 0.00 H new ATOM 0 HE2 LYS A 50 -8.290 -3.380 0.774 1.00 0.00 H new ATOM 0 HE3 LYS A 50 -7.631 -2.879 2.319 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 -9.395 -1.404 1.600 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 -7.923 -0.560 1.661 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 -8.562 -1.045 0.164 1.00 0.00 H new