USER MOD reduce.3.24.130724 H: found=0, std=0, add=605, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 603 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 25 HIS : no HD1:sc= -0.185 K(o=-0.36,f=-1.2) USER MOD Set 1.2: A 61 ASN : amide:sc= -0.179 K(o=-0.36,f=-1.7) USER MOD Set 2.1: A 18 SER OG : rot 180:sc= 0 USER MOD Set 2.2: A 66 THR OG1 : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 16 MET CE :methyl 167:sc= -0.339 (180deg=-0.373) USER MOD Single : A 28 HIS :FLIP no HE2:sc= -2.32 F(o=-5.7!,f=-2.3) USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 MET CE :methyl 145:sc= -0.859 (180deg=-3.05!) USER MOD Single : A 47 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 54 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 55 SER OG : rot 180:sc= 0 USER MOD Single : A 62 CYS SG : rot 180:sc= -1.13 USER MOD Single : A 64 THR OG1 : rot 180:sc= 0 USER MOD Single : A 71 ASN : amide:sc=-0.00432 X(o=-0.0043,f=-0.49) USER MOD Single : A 78 HIS : no HE2:sc= -5.31! C(o=-5.3!,f=-5.9!) USER MOD Single : A 81 ASN : amide:sc= -0.413 K(o=-0.41,f=-1.4!) USER MOD Single : A 86 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 125 N GLY A 11 -15.460 -7.019 4.656 1.00 0.00 N ATOM 126 CA GLY A 11 -15.421 -8.397 4.201 1.00 0.00 C ATOM 127 C GLY A 11 -14.929 -9.348 5.275 1.00 0.00 C ATOM 128 O GLY A 11 -14.744 -8.952 6.425 1.00 0.00 O ATOM 0 HA2 GLY A 11 -16.418 -8.699 3.881 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -14.771 -8.470 3.329 1.00 0.00 H new ATOM 132 N GLU A 12 -14.718 -10.605 4.898 1.00 0.00 N ATOM 133 CA GLU A 12 -14.248 -11.615 5.839 1.00 0.00 C ATOM 134 C GLU A 12 -12.733 -11.778 5.749 1.00 0.00 C ATOM 135 O GLU A 12 -12.151 -11.697 4.667 1.00 0.00 O ATOM 136 CB GLU A 12 -14.933 -12.956 5.567 1.00 0.00 C ATOM 137 CG GLU A 12 -16.416 -12.960 5.899 1.00 0.00 C ATOM 138 CD GLU A 12 -16.722 -12.266 7.212 1.00 0.00 C ATOM 139 OE1 GLU A 12 -16.196 -12.709 8.254 1.00 0.00 O ATOM 140 OE2 GLU A 12 -17.487 -11.279 7.196 1.00 0.00 O ATOM 0 H GLU A 12 -14.865 -10.948 3.949 1.00 0.00 H new ATOM 0 HA GLU A 12 -14.502 -11.283 6.846 1.00 0.00 H new ATOM 0 HB2 GLU A 12 -14.804 -13.214 4.516 1.00 0.00 H new ATOM 0 HB3 GLU A 12 -14.437 -13.733 6.149 1.00 0.00 H new ATOM 0 HG2 GLU A 12 -16.966 -12.469 5.096 1.00 0.00 H new ATOM 0 HG3 GLU A 12 -16.771 -13.989 5.945 1.00 0.00 H new ATOM 147 N LEU A 13 -12.100 -12.009 6.894 1.00 0.00 N ATOM 148 CA LEU A 13 -10.653 -12.183 6.947 1.00 0.00 C ATOM 149 C LEU A 13 -10.196 -13.244 5.951 1.00 0.00 C ATOM 150 O LEU A 13 -9.387 -12.969 5.065 1.00 0.00 O ATOM 151 CB LEU A 13 -10.218 -12.573 8.361 1.00 0.00 C ATOM 152 CG LEU A 13 -9.987 -11.417 9.335 1.00 0.00 C ATOM 153 CD1 LEU A 13 -8.853 -10.528 8.850 1.00 0.00 C ATOM 154 CD2 LEU A 13 -11.263 -10.607 9.512 1.00 0.00 C ATOM 0 H LEU A 13 -12.566 -12.080 7.798 1.00 0.00 H new ATOM 0 HA LEU A 13 -10.187 -11.235 6.679 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -10.976 -13.232 8.784 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -9.297 -13.151 8.290 1.00 0.00 H new ATOM 0 HG LEU A 13 -9.706 -11.833 10.303 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -8.704 -9.711 9.556 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -7.937 -11.115 8.775 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -9.104 -10.120 7.871 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -11.081 -9.788 10.208 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -11.573 -10.202 8.549 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -12.050 -11.250 9.906 1.00 0.00 H new ATOM 166 N GLU A 14 -10.721 -14.456 6.103 1.00 0.00 N ATOM 167 CA GLU A 14 -10.367 -15.558 5.215 1.00 0.00 C ATOM 168 C GLU A 14 -10.558 -15.162 3.754 1.00 0.00 C ATOM 169 O GLU A 14 -9.791 -15.573 2.884 1.00 0.00 O ATOM 170 CB GLU A 14 -11.213 -16.792 5.535 1.00 0.00 C ATOM 171 CG GLU A 14 -10.995 -17.331 6.939 1.00 0.00 C ATOM 172 CD GLU A 14 -11.808 -18.582 7.216 1.00 0.00 C ATOM 173 OE1 GLU A 14 -11.620 -19.582 6.492 1.00 0.00 O ATOM 174 OE2 GLU A 14 -12.630 -18.560 8.154 1.00 0.00 O ATOM 0 H GLU A 14 -11.392 -14.700 6.832 1.00 0.00 H new ATOM 0 HA GLU A 14 -9.315 -15.796 5.375 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -12.267 -16.542 5.410 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -10.984 -17.577 4.814 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -9.937 -17.551 7.079 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -11.260 -16.562 7.665 1.00 0.00 H new ATOM 181 N GLN A 15 -11.586 -14.361 3.493 1.00 0.00 N ATOM 182 CA GLN A 15 -11.879 -13.910 2.138 1.00 0.00 C ATOM 183 C GLN A 15 -10.782 -12.985 1.623 1.00 0.00 C ATOM 184 O GLN A 15 -10.542 -12.900 0.419 1.00 0.00 O ATOM 185 CB GLN A 15 -13.229 -13.193 2.097 1.00 0.00 C ATOM 186 CG GLN A 15 -14.421 -14.136 2.132 1.00 0.00 C ATOM 187 CD GLN A 15 -14.794 -14.655 0.757 1.00 0.00 C ATOM 188 OE1 GLN A 15 -14.269 -15.671 0.301 1.00 0.00 O ATOM 189 NE2 GLN A 15 -15.707 -13.959 0.089 1.00 0.00 N ATOM 0 H GLN A 15 -12.230 -14.011 4.202 1.00 0.00 H new ATOM 0 HA GLN A 15 -11.922 -14.787 1.492 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -13.293 -12.508 2.943 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -13.282 -12.588 1.192 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -14.194 -14.979 2.785 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -15.277 -13.618 2.565 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -16.116 -13.123 0.505 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -15.999 -14.261 -0.840 1.00 0.00 H new ATOM 198 N MET A 16 -10.118 -12.292 2.543 1.00 0.00 N ATOM 199 CA MET A 16 -9.046 -11.373 2.181 1.00 0.00 C ATOM 200 C MET A 16 -7.949 -12.096 1.406 1.00 0.00 C ATOM 201 O MET A 16 -7.708 -13.285 1.614 1.00 0.00 O ATOM 202 CB MET A 16 -8.457 -10.724 3.435 1.00 0.00 C ATOM 203 CG MET A 16 -9.480 -9.963 4.263 1.00 0.00 C ATOM 204 SD MET A 16 -8.719 -8.930 5.530 1.00 0.00 S ATOM 205 CE MET A 16 -10.169 -8.231 6.314 1.00 0.00 C ATOM 0 H MET A 16 -10.304 -12.350 3.544 1.00 0.00 H new ATOM 0 HA MET A 16 -9.467 -10.597 1.542 1.00 0.00 H new ATOM 0 HB2 MET A 16 -8.002 -11.497 4.055 1.00 0.00 H new ATOM 0 HB3 MET A 16 -7.660 -10.042 3.141 1.00 0.00 H new ATOM 0 HG2 MET A 16 -10.083 -9.338 3.604 1.00 0.00 H new ATOM 0 HG3 MET A 16 -10.158 -10.673 4.737 1.00 0.00 H new ATOM 0 HE1 MET A 16 -9.882 -7.758 7.253 1.00 0.00 H new ATOM 0 HE2 MET A 16 -10.616 -7.487 5.655 1.00 0.00 H new ATOM 0 HE3 MET A 16 -10.892 -9.022 6.512 1.00 0.00 H new ATOM 215 N VAL A 17 -7.286 -11.370 0.511 1.00 0.00 N ATOM 216 CA VAL A 17 -6.215 -11.942 -0.295 1.00 0.00 C ATOM 217 C VAL A 17 -4.944 -11.107 -0.192 1.00 0.00 C ATOM 218 O VAL A 17 -5.001 -9.885 -0.050 1.00 0.00 O ATOM 219 CB VAL A 17 -6.624 -12.054 -1.776 1.00 0.00 C ATOM 220 CG1 VAL A 17 -7.756 -13.056 -1.943 1.00 0.00 C ATOM 221 CG2 VAL A 17 -7.022 -10.691 -2.322 1.00 0.00 C ATOM 0 H VAL A 17 -7.472 -10.384 0.326 1.00 0.00 H new ATOM 0 HA VAL A 17 -6.023 -12.941 0.097 1.00 0.00 H new ATOM 0 HB VAL A 17 -5.767 -12.413 -2.346 1.00 0.00 H new ATOM 0 HG11 VAL A 17 -8.031 -13.122 -2.996 1.00 0.00 H new ATOM 0 HG12 VAL A 17 -7.430 -14.035 -1.591 1.00 0.00 H new ATOM 0 HG13 VAL A 17 -8.619 -12.730 -1.362 1.00 0.00 H new ATOM 0 HG21 VAL A 17 -7.308 -10.788 -3.369 1.00 0.00 H new ATOM 0 HG22 VAL A 17 -7.864 -10.302 -1.750 1.00 0.00 H new ATOM 0 HG23 VAL A 17 -6.179 -10.005 -2.238 1.00 0.00 H new ATOM 231 N SER A 18 -3.796 -11.773 -0.265 1.00 0.00 N ATOM 232 CA SER A 18 -2.509 -11.093 -0.177 1.00 0.00 C ATOM 233 C SER A 18 -1.820 -11.056 -1.537 1.00 0.00 C ATOM 234 O SER A 18 -1.500 -12.097 -2.111 1.00 0.00 O ATOM 235 CB SER A 18 -1.609 -11.789 0.845 1.00 0.00 C ATOM 236 OG SER A 18 -2.095 -11.604 2.163 1.00 0.00 O ATOM 0 H SER A 18 -3.731 -12.784 -0.385 1.00 0.00 H new ATOM 0 HA SER A 18 -2.689 -10.068 0.147 1.00 0.00 H new ATOM 0 HB2 SER A 18 -1.555 -12.854 0.620 1.00 0.00 H new ATOM 0 HB3 SER A 18 -0.595 -11.395 0.769 1.00 0.00 H new ATOM 0 HG SER A 18 -1.503 -12.060 2.797 1.00 0.00 H new ATOM 242 N GLU A 19 -1.594 -9.849 -2.047 1.00 0.00 N ATOM 243 CA GLU A 19 -0.943 -9.676 -3.340 1.00 0.00 C ATOM 244 C GLU A 19 0.412 -8.993 -3.181 1.00 0.00 C ATOM 245 O GLU A 19 0.684 -8.361 -2.160 1.00 0.00 O ATOM 246 CB GLU A 19 -1.832 -8.857 -4.278 1.00 0.00 C ATOM 247 CG GLU A 19 -2.803 -9.700 -5.088 1.00 0.00 C ATOM 248 CD GLU A 19 -2.116 -10.485 -6.189 1.00 0.00 C ATOM 249 OE1 GLU A 19 -1.765 -9.875 -7.220 1.00 0.00 O ATOM 250 OE2 GLU A 19 -1.931 -11.708 -6.020 1.00 0.00 O ATOM 0 H GLU A 19 -1.852 -8.977 -1.585 1.00 0.00 H new ATOM 0 HA GLU A 19 -0.784 -10.664 -3.772 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -2.396 -8.133 -3.690 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -1.200 -8.290 -4.961 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -3.321 -10.391 -4.423 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -3.561 -9.052 -5.528 1.00 0.00 H new ATOM 257 N ASP A 20 1.258 -9.126 -4.196 1.00 0.00 N ATOM 258 CA ASP A 20 2.585 -8.522 -4.170 1.00 0.00 C ATOM 259 C ASP A 20 2.648 -7.307 -5.090 1.00 0.00 C ATOM 260 O ASP A 20 2.390 -7.411 -6.290 1.00 0.00 O ATOM 261 CB ASP A 20 3.644 -9.546 -4.583 1.00 0.00 C ATOM 262 CG ASP A 20 3.240 -10.331 -5.815 1.00 0.00 C ATOM 263 OD1 ASP A 20 3.278 -9.757 -6.924 1.00 0.00 O ATOM 264 OD2 ASP A 20 2.886 -11.519 -5.671 1.00 0.00 O ATOM 0 H ASP A 20 1.049 -9.647 -5.048 1.00 0.00 H new ATOM 0 HA ASP A 20 2.787 -8.194 -3.150 1.00 0.00 H new ATOM 0 HB2 ASP A 20 4.586 -9.033 -4.776 1.00 0.00 H new ATOM 0 HB3 ASP A 20 3.820 -10.236 -3.758 1.00 0.00 H new ATOM 269 N VAL A 21 2.991 -6.156 -4.521 1.00 0.00 N ATOM 270 CA VAL A 21 3.087 -4.922 -5.291 1.00 0.00 C ATOM 271 C VAL A 21 4.520 -4.400 -5.316 1.00 0.00 C ATOM 272 O VAL A 21 5.118 -4.106 -4.281 1.00 0.00 O ATOM 273 CB VAL A 21 2.165 -3.829 -4.717 1.00 0.00 C ATOM 274 CG1 VAL A 21 1.841 -2.791 -5.781 1.00 0.00 C ATOM 275 CG2 VAL A 21 0.892 -4.447 -4.158 1.00 0.00 C ATOM 0 H VAL A 21 3.207 -6.052 -3.530 1.00 0.00 H new ATOM 0 HA VAL A 21 2.771 -5.158 -6.307 1.00 0.00 H new ATOM 0 HB VAL A 21 2.687 -3.328 -3.902 1.00 0.00 H new ATOM 0 HG11 VAL A 21 1.189 -2.027 -5.357 1.00 0.00 H new ATOM 0 HG12 VAL A 21 2.764 -2.328 -6.130 1.00 0.00 H new ATOM 0 HG13 VAL A 21 1.338 -3.274 -6.619 1.00 0.00 H new ATOM 0 HG21 VAL A 21 0.252 -3.661 -3.757 1.00 0.00 H new ATOM 0 HG22 VAL A 21 0.364 -4.974 -4.953 1.00 0.00 H new ATOM 0 HG23 VAL A 21 1.147 -5.149 -3.364 1.00 0.00 H new ATOM 285 N PRO A 22 5.085 -4.282 -6.526 1.00 0.00 N ATOM 286 CA PRO A 22 6.454 -3.794 -6.716 1.00 0.00 C ATOM 287 C PRO A 22 6.590 -2.309 -6.400 1.00 0.00 C ATOM 288 O PRO A 22 6.178 -1.456 -7.187 1.00 0.00 O ATOM 289 CB PRO A 22 6.720 -4.051 -8.202 1.00 0.00 C ATOM 290 CG PRO A 22 5.370 -4.050 -8.833 1.00 0.00 C ATOM 291 CD PRO A 22 4.431 -4.615 -7.803 1.00 0.00 C ATOM 0 HA PRO A 22 7.159 -4.292 -6.050 1.00 0.00 H new ATOM 0 HB2 PRO A 22 7.358 -3.277 -8.630 1.00 0.00 H new ATOM 0 HB3 PRO A 22 7.228 -5.003 -8.355 1.00 0.00 H new ATOM 0 HG2 PRO A 22 5.074 -3.041 -9.119 1.00 0.00 H new ATOM 0 HG3 PRO A 22 5.363 -4.654 -9.740 1.00 0.00 H new ATOM 0 HD2 PRO A 22 3.439 -4.168 -7.875 1.00 0.00 H new ATOM 0 HD3 PRO A 22 4.305 -5.691 -7.921 1.00 0.00 H new ATOM 299 N LEU A 23 7.170 -2.006 -5.244 1.00 0.00 N ATOM 300 CA LEU A 23 7.360 -0.622 -4.823 1.00 0.00 C ATOM 301 C LEU A 23 8.840 -0.316 -4.612 1.00 0.00 C ATOM 302 O LEU A 23 9.551 -1.070 -3.948 1.00 0.00 O ATOM 303 CB LEU A 23 6.582 -0.348 -3.535 1.00 0.00 C ATOM 304 CG LEU A 23 6.621 1.092 -3.021 1.00 0.00 C ATOM 305 CD1 LEU A 23 5.878 2.018 -3.971 1.00 0.00 C ATOM 306 CD2 LEU A 23 6.029 1.174 -1.621 1.00 0.00 C ATOM 0 H LEU A 23 7.517 -2.700 -4.582 1.00 0.00 H new ATOM 0 HA LEU A 23 6.982 0.027 -5.613 1.00 0.00 H new ATOM 0 HB2 LEU A 23 5.541 -0.627 -3.697 1.00 0.00 H new ATOM 0 HB3 LEU A 23 6.969 -1.002 -2.754 1.00 0.00 H new ATOM 0 HG LEU A 23 7.662 1.413 -2.974 1.00 0.00 H new ATOM 0 HD11 LEU A 23 5.916 3.038 -3.589 1.00 0.00 H new ATOM 0 HD12 LEU A 23 6.346 1.981 -4.955 1.00 0.00 H new ATOM 0 HD13 LEU A 23 4.839 1.699 -4.051 1.00 0.00 H new ATOM 0 HD21 LEU A 23 6.065 2.206 -1.271 1.00 0.00 H new ATOM 0 HD22 LEU A 23 4.994 0.834 -1.643 1.00 0.00 H new ATOM 0 HD23 LEU A 23 6.604 0.541 -0.945 1.00 0.00 H new ATOM 318 N ASP A 24 9.295 0.796 -5.179 1.00 0.00 N ATOM 319 CA ASP A 24 10.689 1.204 -5.050 1.00 0.00 C ATOM 320 C ASP A 24 11.046 1.465 -3.590 1.00 0.00 C ATOM 321 O ASP A 24 10.217 1.937 -2.812 1.00 0.00 O ATOM 322 CB ASP A 24 10.955 2.458 -5.885 1.00 0.00 C ATOM 323 CG ASP A 24 12.436 2.733 -6.061 1.00 0.00 C ATOM 324 OD1 ASP A 24 13.250 2.014 -5.444 1.00 0.00 O ATOM 325 OD2 ASP A 24 12.780 3.666 -6.816 1.00 0.00 O ATOM 0 H ASP A 24 8.719 1.431 -5.732 1.00 0.00 H new ATOM 0 HA ASP A 24 11.315 0.392 -5.419 1.00 0.00 H new ATOM 0 HB2 ASP A 24 10.491 2.344 -6.865 1.00 0.00 H new ATOM 0 HB3 ASP A 24 10.483 3.316 -5.407 1.00 0.00 H new ATOM 330 N HIS A 25 12.286 1.154 -3.224 1.00 0.00 N ATOM 331 CA HIS A 25 12.753 1.355 -1.857 1.00 0.00 C ATOM 332 C HIS A 25 13.086 2.823 -1.607 1.00 0.00 C ATOM 333 O HIS A 25 13.208 3.255 -0.460 1.00 0.00 O ATOM 334 CB HIS A 25 13.982 0.488 -1.583 1.00 0.00 C ATOM 335 CG HIS A 25 15.229 0.990 -2.243 1.00 0.00 C ATOM 336 ND1 HIS A 25 16.014 1.989 -1.707 1.00 0.00 N ATOM 337 CD2 HIS A 25 15.826 0.624 -3.401 1.00 0.00 C ATOM 338 CE1 HIS A 25 17.040 2.217 -2.508 1.00 0.00 C ATOM 339 NE2 HIS A 25 16.950 1.401 -3.543 1.00 0.00 N ATOM 0 H HIS A 25 12.985 0.762 -3.855 1.00 0.00 H new ATOM 0 HA HIS A 25 11.952 1.062 -1.179 1.00 0.00 H new ATOM 0 HB2 HIS A 25 14.146 0.435 -0.507 1.00 0.00 H new ATOM 0 HB3 HIS A 25 13.783 -0.528 -1.925 1.00 0.00 H new ATOM 0 HD2 HIS A 25 15.483 -0.137 -4.086 1.00 0.00 H new ATOM 0 HE1 HIS A 25 17.820 2.946 -2.344 1.00 0.00 H new ATOM 0 HE2 HIS A 25 17.608 1.355 -4.321 1.00 0.00 H new ATOM 347 N ARG A 26 13.231 3.584 -2.686 1.00 0.00 N ATOM 348 CA ARG A 26 13.552 5.003 -2.583 1.00 0.00 C ATOM 349 C ARG A 26 12.319 5.811 -2.190 1.00 0.00 C ATOM 350 O ARG A 26 12.431 6.934 -1.698 1.00 0.00 O ATOM 351 CB ARG A 26 14.111 5.519 -3.910 1.00 0.00 C ATOM 352 CG ARG A 26 15.593 5.241 -4.096 1.00 0.00 C ATOM 353 CD ARG A 26 16.212 6.179 -5.120 1.00 0.00 C ATOM 354 NE ARG A 26 16.197 7.568 -4.669 1.00 0.00 N ATOM 355 CZ ARG A 26 16.305 8.608 -5.488 1.00 0.00 C ATOM 356 NH1 ARG A 26 16.434 8.417 -6.794 1.00 0.00 N ATOM 357 NH2 ARG A 26 16.282 9.843 -5.002 1.00 0.00 N ATOM 0 H ARG A 26 13.131 3.242 -3.642 1.00 0.00 H new ATOM 0 HA ARG A 26 14.308 5.124 -1.807 1.00 0.00 H new ATOM 0 HB2 ARG A 26 13.558 5.061 -4.730 1.00 0.00 H new ATOM 0 HB3 ARG A 26 13.941 6.594 -3.973 1.00 0.00 H new ATOM 0 HG2 ARG A 26 16.108 5.352 -3.142 1.00 0.00 H new ATOM 0 HG3 ARG A 26 15.733 4.208 -4.415 1.00 0.00 H new ATOM 0 HD2 ARG A 26 17.239 5.873 -5.317 1.00 0.00 H new ATOM 0 HD3 ARG A 26 15.669 6.098 -6.061 1.00 0.00 H new ATOM 0 HE ARG A 26 16.098 7.749 -3.670 1.00 0.00 H new ATOM 0 HH11 ARG A 26 16.450 7.470 -7.172 1.00 0.00 H new ATOM 0 HH12 ARG A 26 16.517 9.217 -7.421 1.00 0.00 H new ATOM 0 HH21 ARG A 26 16.181 9.994 -3.998 1.00 0.00 H new ATOM 0 HH22 ARG A 26 16.365 10.641 -5.632 1.00 0.00 H new ATOM 371 N VAL A 27 11.143 5.233 -2.410 1.00 0.00 N ATOM 372 CA VAL A 27 9.889 5.899 -2.078 1.00 0.00 C ATOM 373 C VAL A 27 9.171 5.183 -0.939 1.00 0.00 C ATOM 374 O VAL A 27 8.014 5.476 -0.639 1.00 0.00 O ATOM 375 CB VAL A 27 8.951 5.969 -3.297 1.00 0.00 C ATOM 376 CG1 VAL A 27 9.699 6.481 -4.518 1.00 0.00 C ATOM 377 CG2 VAL A 27 8.333 4.607 -3.573 1.00 0.00 C ATOM 0 H VAL A 27 11.032 4.304 -2.817 1.00 0.00 H new ATOM 0 HA VAL A 27 10.142 6.912 -1.765 1.00 0.00 H new ATOM 0 HB VAL A 27 8.146 6.669 -3.074 1.00 0.00 H new ATOM 0 HG11 VAL A 27 9.020 6.524 -5.369 1.00 0.00 H new ATOM 0 HG12 VAL A 27 10.088 7.478 -4.314 1.00 0.00 H new ATOM 0 HG13 VAL A 27 10.526 5.808 -4.747 1.00 0.00 H new ATOM 0 HG21 VAL A 27 7.673 4.675 -4.438 1.00 0.00 H new ATOM 0 HG22 VAL A 27 9.123 3.883 -3.775 1.00 0.00 H new ATOM 0 HG23 VAL A 27 7.760 4.285 -2.704 1.00 0.00 H new ATOM 387 N HIS A 28 9.866 4.242 -0.307 1.00 0.00 N ATOM 388 CA HIS A 28 9.296 3.485 0.801 1.00 0.00 C ATOM 389 C HIS A 28 9.055 4.385 2.008 1.00 0.00 C ATOM 390 O HIS A 28 7.912 4.667 2.367 1.00 0.00 O ATOM 391 CB HIS A 28 10.221 2.330 1.187 1.00 0.00 C ATOM 392 CG HIS A 28 9.937 1.061 0.444 1.00 0.00 C ATOM 393 ND1 HIS A 28 9.185 0.829 -0.657 1.00 0.00 N flip ATOM 394 CD2 HIS A 28 10.453 -0.162 0.819 1.00 0.00 C flip ATOM 395 CE1 HIS A 28 9.260 -0.516 -0.925 1.00 0.00 C flip ATOM 396 NE2 HIS A 28 10.032 -1.091 -0.020 1.00 0.00 N flip ATOM 0 H HIS A 28 10.825 3.986 -0.544 1.00 0.00 H new ATOM 0 HA HIS A 28 8.338 3.080 0.476 1.00 0.00 H new ATOM 0 HB2 HIS A 28 11.254 2.626 1.003 1.00 0.00 H new ATOM 0 HB3 HIS A 28 10.129 2.143 2.257 1.00 0.00 H new ATOM 0 HD1 HIS A 28 8.660 1.524 -1.189 1.00 0.00 H new ATOM 0 HD2 HIS A 28 11.100 -0.333 1.666 1.00 0.00 H new ATOM 0 HE1 HIS A 28 8.768 -1.021 -1.743 1.00 0.00 H new ATOM 404 N ALA A 29 10.140 4.833 2.632 1.00 0.00 N ATOM 405 CA ALA A 29 10.047 5.703 3.798 1.00 0.00 C ATOM 406 C ALA A 29 9.173 6.918 3.508 1.00 0.00 C ATOM 407 O ALA A 29 8.415 7.369 4.367 1.00 0.00 O ATOM 408 CB ALA A 29 11.434 6.142 4.241 1.00 0.00 C ATOM 0 H ALA A 29 11.094 4.608 2.349 1.00 0.00 H new ATOM 0 HA ALA A 29 9.582 5.138 4.606 1.00 0.00 H new ATOM 0 HB1 ALA A 29 11.349 6.791 5.113 1.00 0.00 H new ATOM 0 HB2 ALA A 29 12.028 5.265 4.498 1.00 0.00 H new ATOM 0 HB3 ALA A 29 11.920 6.685 3.430 1.00 0.00 H new ATOM 414 N ARG A 30 9.283 7.444 2.292 1.00 0.00 N ATOM 415 CA ARG A 30 8.504 8.609 1.890 1.00 0.00 C ATOM 416 C ARG A 30 7.010 8.346 2.053 1.00 0.00 C ATOM 417 O ARG A 30 6.269 9.199 2.543 1.00 0.00 O ATOM 418 CB ARG A 30 8.812 8.979 0.438 1.00 0.00 C ATOM 419 CG ARG A 30 9.973 9.950 0.291 1.00 0.00 C ATOM 420 CD ARG A 30 11.305 9.272 0.570 1.00 0.00 C ATOM 421 NE ARG A 30 12.406 10.230 0.622 1.00 0.00 N ATOM 422 CZ ARG A 30 13.036 10.685 -0.455 1.00 0.00 C ATOM 423 NH1 ARG A 30 12.674 10.273 -1.662 1.00 0.00 N ATOM 424 NH2 ARG A 30 14.029 11.556 -0.326 1.00 0.00 N ATOM 0 H ARG A 30 9.904 7.082 1.568 1.00 0.00 H new ATOM 0 HA ARG A 30 8.782 9.441 2.537 1.00 0.00 H new ATOM 0 HB2 ARG A 30 9.036 8.070 -0.120 1.00 0.00 H new ATOM 0 HB3 ARG A 30 7.922 9.418 -0.013 1.00 0.00 H new ATOM 0 HG2 ARG A 30 9.978 10.363 -0.718 1.00 0.00 H new ATOM 0 HG3 ARG A 30 9.838 10.786 0.977 1.00 0.00 H new ATOM 0 HD2 ARG A 30 11.247 8.735 1.517 1.00 0.00 H new ATOM 0 HD3 ARG A 30 11.505 8.532 -0.205 1.00 0.00 H new ATOM 0 HE ARG A 30 12.708 10.568 1.536 1.00 0.00 H new ATOM 0 HH11 ARG A 30 11.910 9.605 -1.765 1.00 0.00 H new ATOM 0 HH12 ARG A 30 13.159 10.624 -2.488 1.00 0.00 H new ATOM 0 HH21 ARG A 30 14.309 11.877 0.601 1.00 0.00 H new ATOM 0 HH22 ARG A 30 14.512 11.905 -1.154 1.00 0.00 H new ATOM 438 N ILE A 31 6.574 7.161 1.638 1.00 0.00 N ATOM 439 CA ILE A 31 5.169 6.786 1.738 1.00 0.00 C ATOM 440 C ILE A 31 4.814 6.361 3.159 1.00 0.00 C ATOM 441 O ILE A 31 3.777 6.753 3.694 1.00 0.00 O ATOM 442 CB ILE A 31 4.822 5.641 0.769 1.00 0.00 C ATOM 443 CG1 ILE A 31 5.089 6.067 -0.675 1.00 0.00 C ATOM 444 CG2 ILE A 31 3.370 5.222 0.944 1.00 0.00 C ATOM 445 CD1 ILE A 31 5.152 4.908 -1.646 1.00 0.00 C ATOM 0 H ILE A 31 7.174 6.444 1.229 1.00 0.00 H new ATOM 0 HA ILE A 31 4.587 7.667 1.469 1.00 0.00 H new ATOM 0 HB ILE A 31 5.457 4.785 0.998 1.00 0.00 H new ATOM 0 HG12 ILE A 31 4.305 6.755 -0.993 1.00 0.00 H new ATOM 0 HG13 ILE A 31 6.030 6.616 -0.715 1.00 0.00 H new ATOM 0 HG21 ILE A 31 3.139 4.412 0.252 1.00 0.00 H new ATOM 0 HG22 ILE A 31 3.210 4.882 1.967 1.00 0.00 H new ATOM 0 HG23 ILE A 31 2.719 6.071 0.738 1.00 0.00 H new ATOM 0 HD11 ILE A 31 5.344 5.285 -2.651 1.00 0.00 H new ATOM 0 HD12 ILE A 31 5.954 4.231 -1.353 1.00 0.00 H new ATOM 0 HD13 ILE A 31 4.203 4.372 -1.635 1.00 0.00 H new ATOM 457 N ILE A 32 5.682 5.558 3.765 1.00 0.00 N ATOM 458 CA ILE A 32 5.461 5.082 5.125 1.00 0.00 C ATOM 459 C ILE A 32 5.175 6.241 6.073 1.00 0.00 C ATOM 460 O ILE A 32 4.207 6.212 6.832 1.00 0.00 O ATOM 461 CB ILE A 32 6.675 4.292 5.649 1.00 0.00 C ATOM 462 CG1 ILE A 32 6.897 3.036 4.804 1.00 0.00 C ATOM 463 CG2 ILE A 32 6.476 3.924 7.112 1.00 0.00 C ATOM 464 CD1 ILE A 32 8.271 2.428 4.976 1.00 0.00 C ATOM 0 H ILE A 32 6.545 5.223 3.336 1.00 0.00 H new ATOM 0 HA ILE A 32 4.595 4.421 5.091 1.00 0.00 H new ATOM 0 HB ILE A 32 7.561 4.922 5.570 1.00 0.00 H new ATOM 0 HG12 ILE A 32 6.144 2.293 5.067 1.00 0.00 H new ATOM 0 HG13 ILE A 32 6.747 3.284 3.753 1.00 0.00 H new ATOM 0 HG21 ILE A 32 7.342 3.366 7.468 1.00 0.00 H new ATOM 0 HG22 ILE A 32 6.361 4.832 7.703 1.00 0.00 H new ATOM 0 HG23 ILE A 32 5.582 3.309 7.214 1.00 0.00 H new ATOM 0 HD11 ILE A 32 8.358 1.542 4.348 1.00 0.00 H new ATOM 0 HD12 ILE A 32 9.029 3.155 4.685 1.00 0.00 H new ATOM 0 HD13 ILE A 32 8.417 2.149 6.019 1.00 0.00 H new ATOM 476 N GLY A 33 6.024 7.263 6.023 1.00 0.00 N ATOM 477 CA GLY A 33 5.844 8.419 6.882 1.00 0.00 C ATOM 478 C GLY A 33 6.605 8.296 8.187 1.00 0.00 C ATOM 479 O GLY A 33 6.467 7.304 8.902 1.00 0.00 O ATOM 0 H GLY A 33 6.833 7.311 5.403 1.00 0.00 H new ATOM 0 HA2 GLY A 33 6.175 9.314 6.355 1.00 0.00 H new ATOM 0 HA3 GLY A 33 4.783 8.548 7.095 1.00 0.00 H new ATOM 483 N ALA A 34 7.411 9.306 8.498 1.00 0.00 N ATOM 484 CA ALA A 34 8.197 9.306 9.726 1.00 0.00 C ATOM 485 C ALA A 34 7.432 8.644 10.867 1.00 0.00 C ATOM 486 O ALA A 34 7.900 7.670 11.456 1.00 0.00 O ATOM 487 CB ALA A 34 8.585 10.728 10.103 1.00 0.00 C ATOM 0 H ALA A 34 7.537 10.135 7.917 1.00 0.00 H new ATOM 0 HA ALA A 34 9.104 8.728 9.548 1.00 0.00 H new ATOM 0 HB1 ALA A 34 9.171 10.714 11.022 1.00 0.00 H new ATOM 0 HB2 ALA A 34 9.178 11.168 9.301 1.00 0.00 H new ATOM 0 HB3 ALA A 34 7.684 11.322 10.257 1.00 0.00 H new ATOM 493 N ARG A 35 6.255 9.179 11.173 1.00 0.00 N ATOM 494 CA ARG A 35 5.427 8.641 12.245 1.00 0.00 C ATOM 495 C ARG A 35 4.760 7.337 11.815 1.00 0.00 C ATOM 496 O ARG A 35 4.465 6.476 12.643 1.00 0.00 O ATOM 497 CB ARG A 35 4.362 9.659 12.656 1.00 0.00 C ATOM 498 CG ARG A 35 4.906 10.807 13.490 1.00 0.00 C ATOM 499 CD ARG A 35 5.364 11.963 12.615 1.00 0.00 C ATOM 500 NE ARG A 35 5.744 13.131 13.406 1.00 0.00 N ATOM 501 CZ ARG A 35 6.132 14.285 12.873 1.00 0.00 C ATOM 502 NH1 ARG A 35 6.190 14.424 11.556 1.00 0.00 N ATOM 503 NH2 ARG A 35 6.462 15.302 13.659 1.00 0.00 N ATOM 0 H ARG A 35 5.853 9.985 10.694 1.00 0.00 H new ATOM 0 HA ARG A 35 6.072 8.435 13.099 1.00 0.00 H new ATOM 0 HB2 ARG A 35 3.893 10.063 11.759 1.00 0.00 H new ATOM 0 HB3 ARG A 35 3.582 9.148 13.221 1.00 0.00 H new ATOM 0 HG2 ARG A 35 4.136 11.154 14.179 1.00 0.00 H new ATOM 0 HG3 ARG A 35 5.741 10.455 14.096 1.00 0.00 H new ATOM 0 HD2 ARG A 35 6.212 11.645 12.008 1.00 0.00 H new ATOM 0 HD3 ARG A 35 4.564 12.236 11.927 1.00 0.00 H new ATOM 0 HE ARG A 35 5.710 13.057 14.423 1.00 0.00 H new ATOM 0 HH11 ARG A 35 5.937 13.644 10.949 1.00 0.00 H new ATOM 0 HH12 ARG A 35 6.488 15.311 11.149 1.00 0.00 H new ATOM 0 HH21 ARG A 35 6.418 15.198 14.673 1.00 0.00 H new ATOM 0 HH22 ARG A 35 6.760 16.187 13.249 1.00 0.00 H new ATOM 517 N GLY A 36 4.526 7.200 10.513 1.00 0.00 N ATOM 518 CA GLY A 36 3.895 5.999 9.996 1.00 0.00 C ATOM 519 C GLY A 36 2.398 6.158 9.827 1.00 0.00 C ATOM 520 O GLY A 36 1.671 5.172 9.699 1.00 0.00 O ATOM 0 H GLY A 36 4.762 7.898 9.808 1.00 0.00 H new ATOM 0 HA2 GLY A 36 4.341 5.743 9.035 1.00 0.00 H new ATOM 0 HA3 GLY A 36 4.095 5.167 10.672 1.00 0.00 H new ATOM 524 N LYS A 37 1.932 7.403 9.826 1.00 0.00 N ATOM 525 CA LYS A 37 0.511 7.689 9.672 1.00 0.00 C ATOM 526 C LYS A 37 0.136 7.803 8.198 1.00 0.00 C ATOM 527 O LYS A 37 -0.915 7.323 7.776 1.00 0.00 O ATOM 528 CB LYS A 37 0.148 8.983 10.403 1.00 0.00 C ATOM 529 CG LYS A 37 -1.302 9.398 10.222 1.00 0.00 C ATOM 530 CD LYS A 37 -2.201 8.757 11.266 1.00 0.00 C ATOM 531 CE LYS A 37 -3.522 9.500 11.396 1.00 0.00 C ATOM 532 NZ LYS A 37 -3.394 10.713 12.251 1.00 0.00 N ATOM 0 H LYS A 37 2.519 8.231 9.930 1.00 0.00 H new ATOM 0 HA LYS A 37 -0.050 6.863 10.109 1.00 0.00 H new ATOM 0 HB2 LYS A 37 0.351 8.859 11.467 1.00 0.00 H new ATOM 0 HB3 LYS A 37 0.794 9.785 10.046 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -1.382 10.483 10.289 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -1.641 9.114 9.226 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -2.392 7.718 10.995 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -1.692 8.747 12.230 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -3.875 9.789 10.406 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -4.273 8.834 11.821 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -4.315 11.191 12.315 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -3.081 10.435 13.203 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -2.696 11.360 11.833 1.00 0.00 H new ATOM 546 N ALA A 38 1.004 8.441 7.419 1.00 0.00 N ATOM 547 CA ALA A 38 0.765 8.615 5.992 1.00 0.00 C ATOM 548 C ALA A 38 0.190 7.346 5.373 1.00 0.00 C ATOM 549 O ALA A 38 -0.932 7.345 4.865 1.00 0.00 O ATOM 550 CB ALA A 38 2.053 9.013 5.286 1.00 0.00 C ATOM 0 H ALA A 38 1.879 8.846 7.753 1.00 0.00 H new ATOM 0 HA ALA A 38 0.033 9.413 5.866 1.00 0.00 H new ATOM 0 HB1 ALA A 38 1.860 9.140 4.221 1.00 0.00 H new ATOM 0 HB2 ALA A 38 2.421 9.951 5.702 1.00 0.00 H new ATOM 0 HB3 ALA A 38 2.802 8.234 5.429 1.00 0.00 H new ATOM 556 N ILE A 39 0.965 6.268 5.417 1.00 0.00 N ATOM 557 CA ILE A 39 0.531 4.992 4.860 1.00 0.00 C ATOM 558 C ILE A 39 -0.817 4.572 5.435 1.00 0.00 C ATOM 559 O ILE A 39 -1.574 3.840 4.797 1.00 0.00 O ATOM 560 CB ILE A 39 1.562 3.880 5.132 1.00 0.00 C ATOM 561 CG1 ILE A 39 1.158 2.593 4.410 1.00 0.00 C ATOM 562 CG2 ILE A 39 1.694 3.635 6.628 1.00 0.00 C ATOM 563 CD1 ILE A 39 1.428 2.626 2.922 1.00 0.00 C ATOM 0 H ILE A 39 1.896 6.252 5.832 1.00 0.00 H new ATOM 0 HA ILE A 39 0.436 5.133 3.783 1.00 0.00 H new ATOM 0 HB ILE A 39 2.531 4.201 4.749 1.00 0.00 H new ATOM 0 HG12 ILE A 39 1.697 1.754 4.851 1.00 0.00 H new ATOM 0 HG13 ILE A 39 0.096 2.411 4.575 1.00 0.00 H new ATOM 0 HG21 ILE A 39 2.426 2.847 6.804 1.00 0.00 H new ATOM 0 HG22 ILE A 39 2.022 4.551 7.119 1.00 0.00 H new ATOM 0 HG23 ILE A 39 0.729 3.331 7.034 1.00 0.00 H new ATOM 0 HD11 ILE A 39 1.117 1.682 2.475 1.00 0.00 H new ATOM 0 HD12 ILE A 39 0.868 3.444 2.469 1.00 0.00 H new ATOM 0 HD13 ILE A 39 2.494 2.776 2.749 1.00 0.00 H new ATOM 575 N ARG A 40 -1.112 5.042 6.642 1.00 0.00 N ATOM 576 CA ARG A 40 -2.370 4.715 7.303 1.00 0.00 C ATOM 577 C ARG A 40 -3.558 5.230 6.495 1.00 0.00 C ATOM 578 O ARG A 40 -4.631 4.626 6.493 1.00 0.00 O ATOM 579 CB ARG A 40 -2.401 5.311 8.712 1.00 0.00 C ATOM 580 CG ARG A 40 -3.294 4.548 9.676 1.00 0.00 C ATOM 581 CD ARG A 40 -2.541 3.413 10.352 1.00 0.00 C ATOM 582 NE ARG A 40 -1.750 3.880 11.487 1.00 0.00 N ATOM 583 CZ ARG A 40 -1.336 3.089 12.471 1.00 0.00 C ATOM 584 NH1 ARG A 40 -1.638 1.798 12.458 1.00 0.00 N ATOM 585 NH2 ARG A 40 -0.620 3.588 13.470 1.00 0.00 N ATOM 0 H ARG A 40 -0.497 5.651 7.183 1.00 0.00 H new ATOM 0 HA ARG A 40 -2.443 3.630 7.374 1.00 0.00 H new ATOM 0 HB2 ARG A 40 -1.387 5.334 9.110 1.00 0.00 H new ATOM 0 HB3 ARG A 40 -2.743 6.344 8.653 1.00 0.00 H new ATOM 0 HG2 ARG A 40 -3.682 5.230 10.432 1.00 0.00 H new ATOM 0 HG3 ARG A 40 -4.153 4.147 9.138 1.00 0.00 H new ATOM 0 HD2 ARG A 40 -3.251 2.658 10.691 1.00 0.00 H new ATOM 0 HD3 ARG A 40 -1.885 2.931 9.627 1.00 0.00 H new ATOM 0 HE ARG A 40 -1.501 4.868 11.527 1.00 0.00 H new ATOM 0 HH11 ARG A 40 -2.189 1.411 11.692 1.00 0.00 H new ATOM 0 HH12 ARG A 40 -1.319 1.192 13.214 1.00 0.00 H new ATOM 0 HH21 ARG A 40 -0.386 4.581 13.484 1.00 0.00 H new ATOM 0 HH22 ARG A 40 -0.303 2.979 14.224 1.00 0.00 H new ATOM 599 N LYS A 41 -3.359 6.351 5.810 1.00 0.00 N ATOM 600 CA LYS A 41 -4.412 6.948 4.997 1.00 0.00 C ATOM 601 C LYS A 41 -4.851 5.996 3.889 1.00 0.00 C ATOM 602 O LYS A 41 -6.042 5.735 3.719 1.00 0.00 O ATOM 603 CB LYS A 41 -3.929 8.267 4.389 1.00 0.00 C ATOM 604 CG LYS A 41 -4.587 8.601 3.061 1.00 0.00 C ATOM 605 CD LYS A 41 -3.964 9.833 2.425 1.00 0.00 C ATOM 606 CE LYS A 41 -4.031 9.770 0.907 1.00 0.00 C ATOM 607 NZ LYS A 41 -3.687 11.077 0.282 1.00 0.00 N ATOM 0 H LYS A 41 -2.478 6.865 5.802 1.00 0.00 H new ATOM 0 HA LYS A 41 -5.268 7.144 5.643 1.00 0.00 H new ATOM 0 HB2 LYS A 41 -4.123 9.075 5.094 1.00 0.00 H new ATOM 0 HB3 LYS A 41 -2.849 8.219 4.248 1.00 0.00 H new ATOM 0 HG2 LYS A 41 -4.492 7.753 2.383 1.00 0.00 H new ATOM 0 HG3 LYS A 41 -5.653 8.769 3.214 1.00 0.00 H new ATOM 0 HD2 LYS A 41 -4.481 10.726 2.776 1.00 0.00 H new ATOM 0 HD3 LYS A 41 -2.925 9.921 2.741 1.00 0.00 H new ATOM 0 HE2 LYS A 41 -3.347 9.003 0.545 1.00 0.00 H new ATOM 0 HE3 LYS A 41 -5.034 9.473 0.600 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 -3.744 10.993 -0.753 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 -4.355 11.804 0.608 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 -2.721 11.348 0.554 1.00 0.00 H new ATOM 621 N ILE A 42 -3.882 5.480 3.141 1.00 0.00 N ATOM 622 CA ILE A 42 -4.169 4.555 2.052 1.00 0.00 C ATOM 623 C ILE A 42 -4.689 3.224 2.584 1.00 0.00 C ATOM 624 O ILE A 42 -5.606 2.632 2.015 1.00 0.00 O ATOM 625 CB ILE A 42 -2.920 4.297 1.188 1.00 0.00 C ATOM 626 CG1 ILE A 42 -2.350 5.618 0.670 1.00 0.00 C ATOM 627 CG2 ILE A 42 -3.259 3.370 0.031 1.00 0.00 C ATOM 628 CD1 ILE A 42 -0.857 5.579 0.428 1.00 0.00 C ATOM 0 H ILE A 42 -2.891 5.687 3.269 1.00 0.00 H new ATOM 0 HA ILE A 42 -4.937 5.022 1.435 1.00 0.00 H new ATOM 0 HB ILE A 42 -2.163 3.814 1.805 1.00 0.00 H new ATOM 0 HG12 ILE A 42 -2.854 5.882 -0.260 1.00 0.00 H new ATOM 0 HG13 ILE A 42 -2.573 6.407 1.388 1.00 0.00 H new ATOM 0 HG21 ILE A 42 -2.366 3.197 -0.570 1.00 0.00 H new ATOM 0 HG22 ILE A 42 -3.623 2.420 0.421 1.00 0.00 H new ATOM 0 HG23 ILE A 42 -4.030 3.828 -0.588 1.00 0.00 H new ATOM 0 HD11 ILE A 42 -0.522 6.550 0.062 1.00 0.00 H new ATOM 0 HD12 ILE A 42 -0.343 5.346 1.361 1.00 0.00 H new ATOM 0 HD13 ILE A 42 -0.628 4.813 -0.313 1.00 0.00 H new ATOM 640 N MET A 43 -4.099 2.760 3.680 1.00 0.00 N ATOM 641 CA MET A 43 -4.505 1.499 4.291 1.00 0.00 C ATOM 642 C MET A 43 -5.958 1.562 4.750 1.00 0.00 C ATOM 643 O MET A 43 -6.732 0.632 4.521 1.00 0.00 O ATOM 644 CB MET A 43 -3.597 1.167 5.477 1.00 0.00 C ATOM 645 CG MET A 43 -2.337 0.413 5.085 1.00 0.00 C ATOM 646 SD MET A 43 -1.530 -0.371 6.494 1.00 0.00 S ATOM 647 CE MET A 43 -0.351 0.896 6.957 1.00 0.00 C ATOM 0 H MET A 43 -3.338 3.238 4.164 1.00 0.00 H new ATOM 0 HA MET A 43 -4.413 0.713 3.541 1.00 0.00 H new ATOM 0 HB2 MET A 43 -3.315 2.093 5.979 1.00 0.00 H new ATOM 0 HB3 MET A 43 -4.158 0.572 6.198 1.00 0.00 H new ATOM 0 HG2 MET A 43 -2.589 -0.348 4.346 1.00 0.00 H new ATOM 0 HG3 MET A 43 -1.639 1.102 4.609 1.00 0.00 H new ATOM 0 HE1 MET A 43 -0.234 0.905 8.041 1.00 0.00 H new ATOM 0 HE2 MET A 43 0.611 0.686 6.490 1.00 0.00 H new ATOM 0 HE3 MET A 43 -0.712 1.869 6.623 1.00 0.00 H new ATOM 657 N ASP A 44 -6.323 2.662 5.400 1.00 0.00 N ATOM 658 CA ASP A 44 -7.684 2.845 5.890 1.00 0.00 C ATOM 659 C ASP A 44 -8.646 3.112 4.736 1.00 0.00 C ATOM 660 O ASP A 44 -9.791 2.662 4.755 1.00 0.00 O ATOM 661 CB ASP A 44 -7.736 3.999 6.892 1.00 0.00 C ATOM 662 CG ASP A 44 -7.484 3.542 8.315 1.00 0.00 C ATOM 663 OD1 ASP A 44 -6.331 3.176 8.625 1.00 0.00 O ATOM 664 OD2 ASP A 44 -8.440 3.550 9.120 1.00 0.00 O ATOM 0 H ASP A 44 -5.695 3.440 5.600 1.00 0.00 H new ATOM 0 HA ASP A 44 -7.991 1.926 6.389 1.00 0.00 H new ATOM 0 HB2 ASP A 44 -6.994 4.748 6.617 1.00 0.00 H new ATOM 0 HB3 ASP A 44 -8.712 4.481 6.836 1.00 0.00 H new ATOM 669 N GLU A 45 -8.172 3.848 3.736 1.00 0.00 N ATOM 670 CA GLU A 45 -8.991 4.176 2.575 1.00 0.00 C ATOM 671 C GLU A 45 -9.554 2.912 1.931 1.00 0.00 C ATOM 672 O GLU A 45 -10.763 2.785 1.739 1.00 0.00 O ATOM 673 CB GLU A 45 -8.172 4.962 1.550 1.00 0.00 C ATOM 674 CG GLU A 45 -8.994 5.481 0.382 1.00 0.00 C ATOM 675 CD GLU A 45 -8.340 6.659 -0.314 1.00 0.00 C ATOM 676 OE1 GLU A 45 -7.943 7.616 0.383 1.00 0.00 O ATOM 677 OE2 GLU A 45 -8.224 6.622 -1.557 1.00 0.00 O ATOM 0 H GLU A 45 -7.226 4.228 3.706 1.00 0.00 H new ATOM 0 HA GLU A 45 -9.824 4.793 2.913 1.00 0.00 H new ATOM 0 HB2 GLU A 45 -7.693 5.805 2.049 1.00 0.00 H new ATOM 0 HB3 GLU A 45 -7.376 4.324 1.167 1.00 0.00 H new ATOM 0 HG2 GLU A 45 -9.144 4.676 -0.338 1.00 0.00 H new ATOM 0 HG3 GLU A 45 -9.980 5.777 0.740 1.00 0.00 H new ATOM 684 N PHE A 46 -8.667 1.979 1.599 1.00 0.00 N ATOM 685 CA PHE A 46 -9.074 0.725 0.976 1.00 0.00 C ATOM 686 C PHE A 46 -9.154 -0.395 2.008 1.00 0.00 C ATOM 687 O PHE A 46 -9.439 -1.545 1.674 1.00 0.00 O ATOM 688 CB PHE A 46 -8.092 0.342 -0.134 1.00 0.00 C ATOM 689 CG PHE A 46 -7.888 1.425 -1.155 1.00 0.00 C ATOM 690 CD1 PHE A 46 -8.801 1.608 -2.181 1.00 0.00 C ATOM 691 CD2 PHE A 46 -6.784 2.259 -1.087 1.00 0.00 C ATOM 692 CE1 PHE A 46 -8.615 2.604 -3.122 1.00 0.00 C ATOM 693 CE2 PHE A 46 -6.593 3.256 -2.025 1.00 0.00 C ATOM 694 CZ PHE A 46 -7.510 3.429 -3.043 1.00 0.00 C ATOM 0 H PHE A 46 -7.662 2.068 1.751 1.00 0.00 H new ATOM 0 HA PHE A 46 -10.065 0.867 0.544 1.00 0.00 H new ATOM 0 HB2 PHE A 46 -7.131 0.090 0.314 1.00 0.00 H new ATOM 0 HB3 PHE A 46 -8.455 -0.555 -0.635 1.00 0.00 H new ATOM 0 HD1 PHE A 46 -9.667 0.966 -2.246 1.00 0.00 H new ATOM 0 HD2 PHE A 46 -6.065 2.129 -0.292 1.00 0.00 H new ATOM 0 HE1 PHE A 46 -9.333 2.737 -3.918 1.00 0.00 H new ATOM 0 HE2 PHE A 46 -5.728 3.899 -1.962 1.00 0.00 H new ATOM 0 HZ PHE A 46 -7.363 4.208 -3.776 1.00 0.00 H new ATOM 704 N LYS A 47 -8.901 -0.051 3.266 1.00 0.00 N ATOM 705 CA LYS A 47 -8.945 -1.025 4.350 1.00 0.00 C ATOM 706 C LYS A 47 -7.974 -2.173 4.090 1.00 0.00 C ATOM 707 O LYS A 47 -8.285 -3.334 4.354 1.00 0.00 O ATOM 708 CB LYS A 47 -10.364 -1.572 4.515 1.00 0.00 C ATOM 709 CG LYS A 47 -11.408 -0.494 4.751 1.00 0.00 C ATOM 710 CD LYS A 47 -11.271 0.122 6.133 1.00 0.00 C ATOM 711 CE LYS A 47 -12.029 -0.681 7.179 1.00 0.00 C ATOM 712 NZ LYS A 47 -13.462 -0.283 7.253 1.00 0.00 N ATOM 0 H LYS A 47 -8.663 0.896 3.560 1.00 0.00 H new ATOM 0 HA LYS A 47 -8.647 -0.521 5.269 1.00 0.00 H new ATOM 0 HB2 LYS A 47 -10.633 -2.137 3.622 1.00 0.00 H new ATOM 0 HB3 LYS A 47 -10.380 -2.271 5.351 1.00 0.00 H new ATOM 0 HG2 LYS A 47 -11.307 0.283 3.994 1.00 0.00 H new ATOM 0 HG3 LYS A 47 -12.405 -0.921 4.639 1.00 0.00 H new ATOM 0 HD2 LYS A 47 -10.217 0.174 6.406 1.00 0.00 H new ATOM 0 HD3 LYS A 47 -11.647 1.145 6.115 1.00 0.00 H new ATOM 0 HE2 LYS A 47 -11.959 -1.743 6.943 1.00 0.00 H new ATOM 0 HE3 LYS A 47 -11.562 -0.540 8.154 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 -13.944 -0.853 7.977 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 -13.530 0.724 7.503 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 -13.914 -0.442 6.330 1.00 0.00 H new ATOM 726 N VAL A 48 -6.796 -1.839 3.572 1.00 0.00 N ATOM 727 CA VAL A 48 -5.778 -2.841 3.279 1.00 0.00 C ATOM 728 C VAL A 48 -4.576 -2.691 4.204 1.00 0.00 C ATOM 729 O VAL A 48 -4.398 -1.654 4.844 1.00 0.00 O ATOM 730 CB VAL A 48 -5.302 -2.747 1.817 1.00 0.00 C ATOM 731 CG1 VAL A 48 -6.453 -3.022 0.862 1.00 0.00 C ATOM 732 CG2 VAL A 48 -4.687 -1.383 1.545 1.00 0.00 C ATOM 0 H VAL A 48 -6.523 -0.882 3.347 1.00 0.00 H new ATOM 0 HA VAL A 48 -6.238 -3.816 3.442 1.00 0.00 H new ATOM 0 HB VAL A 48 -4.536 -3.505 1.652 1.00 0.00 H new ATOM 0 HG11 VAL A 48 -6.098 -2.951 -0.166 1.00 0.00 H new ATOM 0 HG12 VAL A 48 -6.844 -4.023 1.043 1.00 0.00 H new ATOM 0 HG13 VAL A 48 -7.243 -2.289 1.024 1.00 0.00 H new ATOM 0 HG21 VAL A 48 -4.356 -1.333 0.508 1.00 0.00 H new ATOM 0 HG22 VAL A 48 -5.430 -0.606 1.726 1.00 0.00 H new ATOM 0 HG23 VAL A 48 -3.834 -1.230 2.206 1.00 0.00 H new ATOM 742 N ASP A 49 -3.753 -3.732 4.270 1.00 0.00 N ATOM 743 CA ASP A 49 -2.566 -3.716 5.116 1.00 0.00 C ATOM 744 C ASP A 49 -1.299 -3.857 4.278 1.00 0.00 C ATOM 745 O ASP A 49 -0.950 -4.954 3.843 1.00 0.00 O ATOM 746 CB ASP A 49 -2.635 -4.840 6.151 1.00 0.00 C ATOM 747 CG ASP A 49 -3.620 -4.542 7.264 1.00 0.00 C ATOM 748 OD1 ASP A 49 -3.426 -3.534 7.974 1.00 0.00 O ATOM 749 OD2 ASP A 49 -4.586 -5.318 7.426 1.00 0.00 O ATOM 0 H ASP A 49 -3.887 -4.598 3.747 1.00 0.00 H new ATOM 0 HA ASP A 49 -2.533 -2.757 5.634 1.00 0.00 H new ATOM 0 HB2 ASP A 49 -2.920 -5.768 5.656 1.00 0.00 H new ATOM 0 HB3 ASP A 49 -1.645 -4.998 6.579 1.00 0.00 H new ATOM 754 N ILE A 50 -0.616 -2.739 4.055 1.00 0.00 N ATOM 755 CA ILE A 50 0.611 -2.739 3.269 1.00 0.00 C ATOM 756 C ILE A 50 1.817 -3.094 4.132 1.00 0.00 C ATOM 757 O ILE A 50 2.276 -2.285 4.939 1.00 0.00 O ATOM 758 CB ILE A 50 0.855 -1.370 2.605 1.00 0.00 C ATOM 759 CG1 ILE A 50 -0.346 -0.977 1.742 1.00 0.00 C ATOM 760 CG2 ILE A 50 2.126 -1.405 1.770 1.00 0.00 C ATOM 761 CD1 ILE A 50 -0.360 0.486 1.358 1.00 0.00 C ATOM 0 H ILE A 50 -0.892 -1.822 4.407 1.00 0.00 H new ATOM 0 HA ILE A 50 0.488 -3.494 2.492 1.00 0.00 H new ATOM 0 HB ILE A 50 0.978 -0.620 3.386 1.00 0.00 H new ATOM 0 HG12 ILE A 50 -0.346 -1.582 0.836 1.00 0.00 H new ATOM 0 HG13 ILE A 50 -1.263 -1.212 2.282 1.00 0.00 H new ATOM 0 HG21 ILE A 50 2.284 -0.431 1.308 1.00 0.00 H new ATOM 0 HG22 ILE A 50 2.975 -1.645 2.410 1.00 0.00 H new ATOM 0 HG23 ILE A 50 2.030 -2.164 0.993 1.00 0.00 H new ATOM 0 HD11 ILE A 50 -1.239 0.693 0.747 1.00 0.00 H new ATOM 0 HD12 ILE A 50 -0.392 1.098 2.259 1.00 0.00 H new ATOM 0 HD13 ILE A 50 0.540 0.722 0.791 1.00 0.00 H new ATOM 773 N ARG A 51 2.327 -4.308 3.955 1.00 0.00 N ATOM 774 CA ARG A 51 3.481 -4.771 4.717 1.00 0.00 C ATOM 775 C ARG A 51 4.772 -4.562 3.930 1.00 0.00 C ATOM 776 O ARG A 51 5.045 -5.277 2.966 1.00 0.00 O ATOM 777 CB ARG A 51 3.323 -6.250 5.075 1.00 0.00 C ATOM 778 CG ARG A 51 4.135 -6.674 6.288 1.00 0.00 C ATOM 779 CD ARG A 51 3.426 -6.318 7.585 1.00 0.00 C ATOM 780 NE ARG A 51 4.139 -6.823 8.755 1.00 0.00 N ATOM 781 CZ ARG A 51 3.958 -6.354 9.985 1.00 0.00 C ATOM 782 NH1 ARG A 51 3.092 -5.374 10.204 1.00 0.00 N ATOM 783 NH2 ARG A 51 4.645 -6.865 10.998 1.00 0.00 N ATOM 0 H ARG A 51 1.959 -4.989 3.291 1.00 0.00 H new ATOM 0 HA ARG A 51 3.537 -4.186 5.635 1.00 0.00 H new ATOM 0 HB2 ARG A 51 2.270 -6.459 5.262 1.00 0.00 H new ATOM 0 HB3 ARG A 51 3.621 -6.856 4.219 1.00 0.00 H new ATOM 0 HG2 ARG A 51 4.311 -7.749 6.252 1.00 0.00 H new ATOM 0 HG3 ARG A 51 5.111 -6.190 6.261 1.00 0.00 H new ATOM 0 HD2 ARG A 51 3.329 -5.235 7.659 1.00 0.00 H new ATOM 0 HD3 ARG A 51 2.416 -6.729 7.571 1.00 0.00 H new ATOM 0 HE ARG A 51 4.813 -7.577 8.621 1.00 0.00 H new ATOM 0 HH11 ARG A 51 2.563 -4.978 9.427 1.00 0.00 H new ATOM 0 HH12 ARG A 51 2.955 -5.016 11.149 1.00 0.00 H new ATOM 0 HH21 ARG A 51 5.313 -7.618 10.833 1.00 0.00 H new ATOM 0 HH22 ARG A 51 4.506 -6.505 11.942 1.00 0.00 H new ATOM 797 N PHE A 52 5.561 -3.579 4.349 1.00 0.00 N ATOM 798 CA PHE A 52 6.822 -3.274 3.683 1.00 0.00 C ATOM 799 C PHE A 52 7.868 -4.344 3.984 1.00 0.00 C ATOM 800 O PHE A 52 7.858 -4.978 5.040 1.00 0.00 O ATOM 801 CB PHE A 52 7.338 -1.903 4.123 1.00 0.00 C ATOM 802 CG PHE A 52 6.614 -0.755 3.479 1.00 0.00 C ATOM 803 CD1 PHE A 52 7.017 -0.269 2.246 1.00 0.00 C ATOM 804 CD2 PHE A 52 5.530 -0.162 4.107 1.00 0.00 C ATOM 805 CE1 PHE A 52 6.352 0.787 1.650 1.00 0.00 C ATOM 806 CE2 PHE A 52 4.862 0.893 3.517 1.00 0.00 C ATOM 807 CZ PHE A 52 5.274 1.369 2.287 1.00 0.00 C ATOM 0 H PHE A 52 5.350 -2.980 5.147 1.00 0.00 H new ATOM 0 HA PHE A 52 6.642 -3.258 2.608 1.00 0.00 H new ATOM 0 HB2 PHE A 52 7.245 -1.819 5.206 1.00 0.00 H new ATOM 0 HB3 PHE A 52 8.400 -1.831 3.887 1.00 0.00 H new ATOM 0 HD1 PHE A 52 7.860 -0.720 1.744 1.00 0.00 H new ATOM 0 HD2 PHE A 52 5.204 -0.529 5.069 1.00 0.00 H new ATOM 0 HE1 PHE A 52 6.675 1.156 0.688 1.00 0.00 H new ATOM 0 HE2 PHE A 52 4.018 1.346 4.017 1.00 0.00 H new ATOM 0 HZ PHE A 52 4.754 2.195 1.825 1.00 0.00 H new ATOM 817 N PRO A 53 8.792 -4.551 3.034 1.00 0.00 N ATOM 818 CA PRO A 53 9.862 -5.543 3.174 1.00 0.00 C ATOM 819 C PRO A 53 10.891 -5.142 4.225 1.00 0.00 C ATOM 820 O PRO A 53 11.569 -4.125 4.086 1.00 0.00 O ATOM 821 CB PRO A 53 10.502 -5.573 1.784 1.00 0.00 C ATOM 822 CG PRO A 53 10.204 -4.234 1.201 1.00 0.00 C ATOM 823 CD PRO A 53 8.864 -3.832 1.751 1.00 0.00 C ATOM 0 HA PRO A 53 9.481 -6.509 3.504 1.00 0.00 H new ATOM 0 HB2 PRO A 53 11.576 -5.748 1.846 1.00 0.00 H new ATOM 0 HB3 PRO A 53 10.084 -6.373 1.173 1.00 0.00 H new ATOM 0 HG2 PRO A 53 10.971 -3.510 1.475 1.00 0.00 H new ATOM 0 HG3 PRO A 53 10.181 -4.279 0.112 1.00 0.00 H new ATOM 0 HD2 PRO A 53 8.794 -2.753 1.891 1.00 0.00 H new ATOM 0 HD3 PRO A 53 8.053 -4.120 1.083 1.00 0.00 H new ATOM 831 N GLN A 54 11.001 -5.949 5.276 1.00 0.00 N ATOM 832 CA GLN A 54 11.948 -5.676 6.351 1.00 0.00 C ATOM 833 C GLN A 54 13.355 -5.471 5.799 1.00 0.00 C ATOM 834 O GLN A 54 13.567 -5.505 4.587 1.00 0.00 O ATOM 835 CB GLN A 54 11.947 -6.824 7.363 1.00 0.00 C ATOM 836 CG GLN A 54 12.316 -8.168 6.758 1.00 0.00 C ATOM 837 CD GLN A 54 11.825 -9.337 7.590 1.00 0.00 C ATOM 838 OE1 GLN A 54 12.504 -9.786 8.514 1.00 0.00 O ATOM 839 NE2 GLN A 54 10.638 -9.837 7.265 1.00 0.00 N ATOM 0 H GLN A 54 10.447 -6.796 5.406 1.00 0.00 H new ATOM 0 HA GLN A 54 11.637 -4.759 6.851 1.00 0.00 H new ATOM 0 HB2 GLN A 54 12.648 -6.591 8.165 1.00 0.00 H new ATOM 0 HB3 GLN A 54 10.958 -6.898 7.815 1.00 0.00 H new ATOM 0 HG2 GLN A 54 11.895 -8.239 5.755 1.00 0.00 H new ATOM 0 HG3 GLN A 54 13.399 -8.230 6.654 1.00 0.00 H new ATOM 0 HE21 GLN A 54 10.109 -9.434 6.492 1.00 0.00 H new ATOM 0 HE22 GLN A 54 10.255 -10.624 7.789 1.00 0.00 H new ATOM 848 N SER A 55 14.312 -5.258 6.696 1.00 0.00 N ATOM 849 CA SER A 55 15.698 -5.043 6.298 1.00 0.00 C ATOM 850 C SER A 55 16.278 -6.296 5.648 1.00 0.00 C ATOM 851 O SER A 55 16.890 -6.230 4.583 1.00 0.00 O ATOM 852 CB SER A 55 16.544 -4.646 7.510 1.00 0.00 C ATOM 853 OG SER A 55 16.150 -3.381 8.014 1.00 0.00 O ATOM 0 H SER A 55 14.153 -5.230 7.703 1.00 0.00 H new ATOM 0 HA SER A 55 15.718 -4.233 5.568 1.00 0.00 H new ATOM 0 HB2 SER A 55 16.443 -5.400 8.291 1.00 0.00 H new ATOM 0 HB3 SER A 55 17.597 -4.617 7.229 1.00 0.00 H new ATOM 0 HG SER A 55 16.704 -3.151 8.789 1.00 0.00 H new ATOM 859 N GLY A 56 16.079 -7.438 6.299 1.00 0.00 N ATOM 860 CA GLY A 56 16.587 -8.691 5.771 1.00 0.00 C ATOM 861 C GLY A 56 15.615 -9.354 4.815 1.00 0.00 C ATOM 862 O GLY A 56 15.710 -10.553 4.557 1.00 0.00 O ATOM 0 H GLY A 56 15.575 -7.518 7.182 1.00 0.00 H new ATOM 0 HA2 GLY A 56 17.531 -8.509 5.257 1.00 0.00 H new ATOM 0 HA3 GLY A 56 16.800 -9.370 6.597 1.00 0.00 H new ATOM 866 N ALA A 57 14.678 -8.572 4.290 1.00 0.00 N ATOM 867 CA ALA A 57 13.685 -9.091 3.358 1.00 0.00 C ATOM 868 C ALA A 57 14.326 -9.468 2.027 1.00 0.00 C ATOM 869 O ALA A 57 15.307 -8.866 1.590 1.00 0.00 O ATOM 870 CB ALA A 57 12.578 -8.068 3.142 1.00 0.00 C ATOM 0 H ALA A 57 14.586 -7.577 4.494 1.00 0.00 H new ATOM 0 HA ALA A 57 13.252 -9.993 3.791 1.00 0.00 H new ATOM 0 HB1 ALA A 57 11.843 -8.469 2.444 1.00 0.00 H new ATOM 0 HB2 ALA A 57 12.093 -7.850 4.094 1.00 0.00 H new ATOM 0 HB3 ALA A 57 13.004 -7.152 2.734 1.00 0.00 H new ATOM 876 N PRO A 58 13.761 -10.489 1.365 1.00 0.00 N ATOM 877 CA PRO A 58 14.262 -10.970 0.074 1.00 0.00 C ATOM 878 C PRO A 58 14.011 -9.973 -1.052 1.00 0.00 C ATOM 879 O PRO A 58 14.774 -9.906 -2.016 1.00 0.00 O ATOM 880 CB PRO A 58 13.463 -12.254 -0.160 1.00 0.00 C ATOM 881 CG PRO A 58 12.209 -12.069 0.622 1.00 0.00 C ATOM 882 CD PRO A 58 12.590 -11.253 1.827 1.00 0.00 C ATOM 0 HA PRO A 58 15.342 -11.120 0.085 1.00 0.00 H new ATOM 0 HB2 PRO A 58 13.251 -12.401 -1.219 1.00 0.00 H new ATOM 0 HB3 PRO A 58 14.015 -13.131 0.179 1.00 0.00 H new ATOM 0 HG2 PRO A 58 11.451 -11.558 0.029 1.00 0.00 H new ATOM 0 HG3 PRO A 58 11.788 -13.030 0.918 1.00 0.00 H new ATOM 0 HD2 PRO A 58 11.779 -10.595 2.140 1.00 0.00 H new ATOM 0 HD3 PRO A 58 12.834 -11.886 2.680 1.00 0.00 H new ATOM 890 N ASP A 59 12.938 -9.200 -0.924 1.00 0.00 N ATOM 891 CA ASP A 59 12.588 -8.205 -1.931 1.00 0.00 C ATOM 892 C ASP A 59 12.280 -6.860 -1.281 1.00 0.00 C ATOM 893 O ASP A 59 11.140 -6.560 -0.927 1.00 0.00 O ATOM 894 CB ASP A 59 11.384 -8.678 -2.748 1.00 0.00 C ATOM 895 CG ASP A 59 10.428 -9.526 -1.933 1.00 0.00 C ATOM 896 OD1 ASP A 59 10.132 -9.146 -0.780 1.00 0.00 O ATOM 897 OD2 ASP A 59 9.974 -10.569 -2.448 1.00 0.00 O ATOM 0 H ASP A 59 12.296 -9.243 -0.133 1.00 0.00 H new ATOM 0 HA ASP A 59 13.443 -8.080 -2.596 1.00 0.00 H new ATOM 0 HB2 ASP A 59 10.852 -7.811 -3.140 1.00 0.00 H new ATOM 0 HB3 ASP A 59 11.734 -9.253 -3.606 1.00 0.00 H new ATOM 902 N PRO A 60 13.321 -6.029 -1.119 1.00 0.00 N ATOM 903 CA PRO A 60 13.187 -4.702 -0.511 1.00 0.00 C ATOM 904 C PRO A 60 12.424 -3.729 -1.404 1.00 0.00 C ATOM 905 O PRO A 60 12.230 -2.568 -1.048 1.00 0.00 O ATOM 906 CB PRO A 60 14.637 -4.243 -0.338 1.00 0.00 C ATOM 907 CG PRO A 60 15.398 -4.992 -1.377 1.00 0.00 C ATOM 908 CD PRO A 60 14.708 -6.321 -1.518 1.00 0.00 C ATOM 0 HA PRO A 60 12.622 -4.736 0.420 1.00 0.00 H new ATOM 0 HB2 PRO A 60 14.731 -3.166 -0.478 1.00 0.00 H new ATOM 0 HB3 PRO A 60 15.007 -4.468 0.662 1.00 0.00 H new ATOM 0 HG2 PRO A 60 15.401 -4.452 -2.324 1.00 0.00 H new ATOM 0 HG3 PRO A 60 16.439 -5.122 -1.081 1.00 0.00 H new ATOM 0 HD2 PRO A 60 14.762 -6.695 -2.540 1.00 0.00 H new ATOM 0 HD3 PRO A 60 15.160 -7.078 -0.877 1.00 0.00 H new ATOM 916 N ASN A 61 11.993 -4.212 -2.565 1.00 0.00 N ATOM 917 CA ASN A 61 11.251 -3.384 -3.508 1.00 0.00 C ATOM 918 C ASN A 61 9.853 -3.949 -3.744 1.00 0.00 C ATOM 919 O ASN A 61 9.164 -3.554 -4.686 1.00 0.00 O ATOM 920 CB ASN A 61 12.004 -3.287 -4.836 1.00 0.00 C ATOM 921 CG ASN A 61 13.371 -2.648 -4.680 1.00 0.00 C ATOM 922 OD1 ASN A 61 13.505 -1.425 -4.729 1.00 0.00 O ATOM 923 ND2 ASN A 61 14.392 -3.475 -4.492 1.00 0.00 N ATOM 0 H ASN A 61 12.145 -5.172 -2.875 1.00 0.00 H new ATOM 0 HA ASN A 61 11.154 -2.387 -3.079 1.00 0.00 H new ATOM 0 HB2 ASN A 61 12.119 -4.285 -5.259 1.00 0.00 H new ATOM 0 HB3 ASN A 61 11.413 -2.706 -5.544 1.00 0.00 H new ATOM 0 HD21 ASN A 61 15.335 -3.104 -4.381 1.00 0.00 H new ATOM 0 HD22 ASN A 61 14.233 -4.482 -4.458 1.00 0.00 H new ATOM 930 N CYS A 62 9.441 -4.873 -2.883 1.00 0.00 N ATOM 931 CA CYS A 62 8.125 -5.492 -2.997 1.00 0.00 C ATOM 932 C CYS A 62 7.369 -5.409 -1.676 1.00 0.00 C ATOM 933 O CYS A 62 7.943 -5.609 -0.605 1.00 0.00 O ATOM 934 CB CYS A 62 8.262 -6.952 -3.430 1.00 0.00 C ATOM 935 SG CYS A 62 6.710 -7.713 -3.960 1.00 0.00 S ATOM 0 H CYS A 62 9.999 -5.210 -2.099 1.00 0.00 H new ATOM 0 HA CYS A 62 7.559 -4.948 -3.753 1.00 0.00 H new ATOM 0 HB2 CYS A 62 8.981 -7.012 -4.247 1.00 0.00 H new ATOM 0 HB3 CYS A 62 8.673 -7.529 -2.601 1.00 0.00 H new ATOM 0 HG CYS A 62 6.928 -8.946 -4.309 1.00 0.00 H new ATOM 941 N VAL A 63 6.076 -5.111 -1.757 1.00 0.00 N ATOM 942 CA VAL A 63 5.240 -5.000 -0.568 1.00 0.00 C ATOM 943 C VAL A 63 4.081 -5.989 -0.617 1.00 0.00 C ATOM 944 O VAL A 63 3.566 -6.308 -1.690 1.00 0.00 O ATOM 945 CB VAL A 63 4.678 -3.575 -0.407 1.00 0.00 C ATOM 946 CG1 VAL A 63 5.809 -2.570 -0.247 1.00 0.00 C ATOM 947 CG2 VAL A 63 3.796 -3.214 -1.592 1.00 0.00 C ATOM 0 H VAL A 63 5.585 -4.942 -2.635 1.00 0.00 H new ATOM 0 HA VAL A 63 5.875 -5.230 0.287 1.00 0.00 H new ATOM 0 HB VAL A 63 4.066 -3.543 0.495 1.00 0.00 H new ATOM 0 HG11 VAL A 63 5.393 -1.569 -0.135 1.00 0.00 H new ATOM 0 HG12 VAL A 63 6.396 -2.820 0.637 1.00 0.00 H new ATOM 0 HG13 VAL A 63 6.450 -2.600 -1.128 1.00 0.00 H new ATOM 0 HG21 VAL A 63 3.407 -2.204 -1.462 1.00 0.00 H new ATOM 0 HG22 VAL A 63 4.382 -3.262 -2.510 1.00 0.00 H new ATOM 0 HG23 VAL A 63 2.965 -3.917 -1.655 1.00 0.00 H new ATOM 957 N THR A 64 3.672 -6.473 0.552 1.00 0.00 N ATOM 958 CA THR A 64 2.574 -7.426 0.643 1.00 0.00 C ATOM 959 C THR A 64 1.283 -6.739 1.072 1.00 0.00 C ATOM 960 O THR A 64 1.072 -6.475 2.256 1.00 0.00 O ATOM 961 CB THR A 64 2.894 -8.559 1.637 1.00 0.00 C ATOM 962 OG1 THR A 64 4.035 -9.298 1.187 1.00 0.00 O ATOM 963 CG2 THR A 64 1.705 -9.496 1.791 1.00 0.00 C ATOM 0 H THR A 64 4.086 -6.220 1.449 1.00 0.00 H new ATOM 0 HA THR A 64 2.442 -7.852 -0.352 1.00 0.00 H new ATOM 0 HB THR A 64 3.111 -8.111 2.607 1.00 0.00 H new ATOM 0 HG1 THR A 64 4.233 -10.015 1.825 1.00 0.00 H new ATOM 0 HG21 THR A 64 1.955 -10.288 2.497 1.00 0.00 H new ATOM 0 HG22 THR A 64 0.846 -8.936 2.162 1.00 0.00 H new ATOM 0 HG23 THR A 64 1.461 -9.936 0.824 1.00 0.00 H new ATOM 971 N VAL A 65 0.420 -6.451 0.103 1.00 0.00 N ATOM 972 CA VAL A 65 -0.852 -5.795 0.381 1.00 0.00 C ATOM 973 C VAL A 65 -1.949 -6.817 0.654 1.00 0.00 C ATOM 974 O VAL A 65 -2.260 -7.654 -0.196 1.00 0.00 O ATOM 975 CB VAL A 65 -1.286 -4.892 -0.789 1.00 0.00 C ATOM 976 CG1 VAL A 65 -2.615 -4.221 -0.482 1.00 0.00 C ATOM 977 CG2 VAL A 65 -0.213 -3.856 -1.088 1.00 0.00 C ATOM 0 H VAL A 65 0.579 -6.662 -0.882 1.00 0.00 H new ATOM 0 HA VAL A 65 -0.703 -5.180 1.269 1.00 0.00 H new ATOM 0 HB VAL A 65 -1.417 -5.513 -1.675 1.00 0.00 H new ATOM 0 HG11 VAL A 65 -2.905 -3.587 -1.320 1.00 0.00 H new ATOM 0 HG12 VAL A 65 -3.378 -4.982 -0.322 1.00 0.00 H new ATOM 0 HG13 VAL A 65 -2.516 -3.612 0.416 1.00 0.00 H new ATOM 0 HG21 VAL A 65 -0.536 -3.227 -1.917 1.00 0.00 H new ATOM 0 HG22 VAL A 65 -0.048 -3.238 -0.206 1.00 0.00 H new ATOM 0 HG23 VAL A 65 0.715 -4.361 -1.356 1.00 0.00 H new ATOM 987 N THR A 66 -2.535 -6.745 1.845 1.00 0.00 N ATOM 988 CA THR A 66 -3.598 -7.665 2.231 1.00 0.00 C ATOM 989 C THR A 66 -4.970 -7.028 2.043 1.00 0.00 C ATOM 990 O THR A 66 -5.100 -5.805 2.018 1.00 0.00 O ATOM 991 CB THR A 66 -3.449 -8.112 3.697 1.00 0.00 C ATOM 992 OG1 THR A 66 -2.072 -8.374 3.991 1.00 0.00 O ATOM 993 CG2 THR A 66 -4.277 -9.359 3.969 1.00 0.00 C ATOM 0 H THR A 66 -2.291 -6.059 2.559 1.00 0.00 H new ATOM 0 HA THR A 66 -3.513 -8.537 1.583 1.00 0.00 H new ATOM 0 HB THR A 66 -3.811 -7.308 4.338 1.00 0.00 H new ATOM 0 HG1 THR A 66 -1.985 -8.656 4.925 1.00 0.00 H new ATOM 0 HG21 THR A 66 -4.156 -9.656 5.011 1.00 0.00 H new ATOM 0 HG22 THR A 66 -5.328 -9.148 3.772 1.00 0.00 H new ATOM 0 HG23 THR A 66 -3.941 -10.168 3.320 1.00 0.00 H new ATOM 1001 N GLY A 67 -5.994 -7.867 1.911 1.00 0.00 N ATOM 1002 CA GLY A 67 -7.344 -7.367 1.727 1.00 0.00 C ATOM 1003 C GLY A 67 -8.039 -7.998 0.537 1.00 0.00 C ATOM 1004 O GLY A 67 -7.410 -8.696 -0.260 1.00 0.00 O ATOM 0 H GLY A 67 -5.912 -8.884 1.928 1.00 0.00 H new ATOM 0 HA2 GLY A 67 -7.926 -7.561 2.628 1.00 0.00 H new ATOM 0 HA3 GLY A 67 -7.313 -6.286 1.594 1.00 0.00 H new ATOM 1008 N LEU A 68 -9.339 -7.755 0.417 1.00 0.00 N ATOM 1009 CA LEU A 68 -10.122 -8.306 -0.685 1.00 0.00 C ATOM 1010 C LEU A 68 -9.491 -7.957 -2.029 1.00 0.00 C ATOM 1011 O LEU A 68 -8.753 -6.980 -2.161 1.00 0.00 O ATOM 1012 CB LEU A 68 -11.557 -7.780 -0.630 1.00 0.00 C ATOM 1013 CG LEU A 68 -12.475 -8.440 0.400 1.00 0.00 C ATOM 1014 CD1 LEU A 68 -12.238 -9.942 0.441 1.00 0.00 C ATOM 1015 CD2 LEU A 68 -12.260 -7.827 1.776 1.00 0.00 C ATOM 0 H LEU A 68 -9.874 -7.180 1.068 1.00 0.00 H new ATOM 0 HA LEU A 68 -10.135 -9.391 -0.582 1.00 0.00 H new ATOM 0 HB2 LEU A 68 -11.523 -6.710 -0.424 1.00 0.00 H new ATOM 0 HB3 LEU A 68 -12.005 -7.901 -1.616 1.00 0.00 H new ATOM 0 HG LEU A 68 -13.509 -8.264 0.103 1.00 0.00 H new ATOM 0 HD11 LEU A 68 -12.900 -10.395 1.179 1.00 0.00 H new ATOM 0 HD12 LEU A 68 -12.443 -10.370 -0.540 1.00 0.00 H new ATOM 0 HD13 LEU A 68 -11.201 -10.139 0.714 1.00 0.00 H new ATOM 0 HD21 LEU A 68 -12.921 -8.309 2.496 1.00 0.00 H new ATOM 0 HD22 LEU A 68 -11.224 -7.972 2.081 1.00 0.00 H new ATOM 0 HD23 LEU A 68 -12.481 -6.760 1.738 1.00 0.00 H new ATOM 1027 N PRO A 69 -9.788 -8.772 -3.052 1.00 0.00 N ATOM 1028 CA PRO A 69 -9.263 -8.568 -4.405 1.00 0.00 C ATOM 1029 C PRO A 69 -9.863 -7.340 -5.081 1.00 0.00 C ATOM 1030 O PRO A 69 -9.381 -6.896 -6.122 1.00 0.00 O ATOM 1031 CB PRO A 69 -9.680 -9.842 -5.143 1.00 0.00 C ATOM 1032 CG PRO A 69 -10.878 -10.332 -4.406 1.00 0.00 C ATOM 1033 CD PRO A 69 -10.661 -9.955 -2.966 1.00 0.00 C ATOM 0 HA PRO A 69 -8.187 -8.393 -4.402 1.00 0.00 H new ATOM 0 HB2 PRO A 69 -9.915 -9.636 -6.187 1.00 0.00 H new ATOM 0 HB3 PRO A 69 -8.881 -10.583 -5.136 1.00 0.00 H new ATOM 0 HG2 PRO A 69 -11.789 -9.877 -4.795 1.00 0.00 H new ATOM 0 HG3 PRO A 69 -10.989 -11.411 -4.515 1.00 0.00 H new ATOM 0 HD2 PRO A 69 -11.601 -9.725 -2.465 1.00 0.00 H new ATOM 0 HD3 PRO A 69 -10.190 -10.762 -2.406 1.00 0.00 H new ATOM 1041 N GLU A 70 -10.918 -6.796 -4.481 1.00 0.00 N ATOM 1042 CA GLU A 70 -11.583 -5.619 -5.027 1.00 0.00 C ATOM 1043 C GLU A 70 -10.990 -4.339 -4.443 1.00 0.00 C ATOM 1044 O GLU A 70 -10.923 -3.311 -5.115 1.00 0.00 O ATOM 1045 CB GLU A 70 -13.085 -5.675 -4.739 1.00 0.00 C ATOM 1046 CG GLU A 70 -13.425 -5.588 -3.261 1.00 0.00 C ATOM 1047 CD GLU A 70 -14.779 -6.189 -2.937 1.00 0.00 C ATOM 1048 OE1 GLU A 70 -15.635 -6.245 -3.845 1.00 0.00 O ATOM 1049 OE2 GLU A 70 -14.983 -6.604 -1.777 1.00 0.00 O ATOM 0 H GLU A 70 -11.330 -7.151 -3.618 1.00 0.00 H new ATOM 0 HA GLU A 70 -11.427 -5.613 -6.106 1.00 0.00 H new ATOM 0 HB2 GLU A 70 -13.578 -4.858 -5.265 1.00 0.00 H new ATOM 0 HB3 GLU A 70 -13.489 -6.604 -5.142 1.00 0.00 H new ATOM 0 HG2 GLU A 70 -12.656 -6.102 -2.684 1.00 0.00 H new ATOM 0 HG3 GLU A 70 -13.412 -4.543 -2.950 1.00 0.00 H new ATOM 1056 N ASN A 71 -10.562 -4.411 -3.187 1.00 0.00 N ATOM 1057 CA ASN A 71 -9.976 -3.259 -2.512 1.00 0.00 C ATOM 1058 C ASN A 71 -8.480 -3.163 -2.800 1.00 0.00 C ATOM 1059 O ASN A 71 -7.946 -2.074 -3.006 1.00 0.00 O ATOM 1060 CB ASN A 71 -10.211 -3.352 -1.003 1.00 0.00 C ATOM 1061 CG ASN A 71 -11.651 -3.066 -0.624 1.00 0.00 C ATOM 1062 OD1 ASN A 71 -12.268 -2.134 -1.142 1.00 0.00 O ATOM 1063 ND2 ASN A 71 -12.195 -3.867 0.285 1.00 0.00 N ATOM 0 H ASN A 71 -10.610 -5.255 -2.616 1.00 0.00 H new ATOM 0 HA ASN A 71 -10.460 -2.360 -2.894 1.00 0.00 H new ATOM 0 HB2 ASN A 71 -9.938 -4.349 -0.656 1.00 0.00 H new ATOM 0 HB3 ASN A 71 -9.556 -2.646 -0.492 1.00 0.00 H new ATOM 0 HD21 ASN A 71 -13.161 -3.722 0.580 1.00 0.00 H new ATOM 0 HD22 ASN A 71 -11.647 -4.627 0.688 1.00 0.00 H new ATOM 1070 N VAL A 72 -7.811 -4.311 -2.812 1.00 0.00 N ATOM 1071 CA VAL A 72 -6.377 -4.357 -3.076 1.00 0.00 C ATOM 1072 C VAL A 72 -6.047 -3.735 -4.428 1.00 0.00 C ATOM 1073 O VAL A 72 -5.219 -2.829 -4.519 1.00 0.00 O ATOM 1074 CB VAL A 72 -5.847 -5.803 -3.046 1.00 0.00 C ATOM 1075 CG1 VAL A 72 -4.414 -5.858 -3.553 1.00 0.00 C ATOM 1076 CG2 VAL A 72 -5.947 -6.378 -1.641 1.00 0.00 C ATOM 0 H VAL A 72 -8.238 -5.222 -2.642 1.00 0.00 H new ATOM 0 HA VAL A 72 -5.891 -3.783 -2.287 1.00 0.00 H new ATOM 0 HB VAL A 72 -6.464 -6.411 -3.708 1.00 0.00 H new ATOM 0 HG11 VAL A 72 -4.057 -6.888 -3.524 1.00 0.00 H new ATOM 0 HG12 VAL A 72 -4.376 -5.489 -4.578 1.00 0.00 H new ATOM 0 HG13 VAL A 72 -3.780 -5.237 -2.920 1.00 0.00 H new ATOM 0 HG21 VAL A 72 -5.568 -7.400 -1.638 1.00 0.00 H new ATOM 0 HG22 VAL A 72 -5.356 -5.770 -0.956 1.00 0.00 H new ATOM 0 HG23 VAL A 72 -6.989 -6.376 -1.320 1.00 0.00 H new ATOM 1086 N GLU A 73 -6.702 -4.226 -5.476 1.00 0.00 N ATOM 1087 CA GLU A 73 -6.477 -3.717 -6.824 1.00 0.00 C ATOM 1088 C GLU A 73 -6.502 -2.192 -6.840 1.00 0.00 C ATOM 1089 O GLU A 73 -5.634 -1.554 -7.435 1.00 0.00 O ATOM 1090 CB GLU A 73 -7.535 -4.266 -7.783 1.00 0.00 C ATOM 1091 CG GLU A 73 -8.912 -3.655 -7.585 1.00 0.00 C ATOM 1092 CD GLU A 73 -9.995 -4.397 -8.344 1.00 0.00 C ATOM 1093 OE1 GLU A 73 -9.924 -5.642 -8.414 1.00 0.00 O ATOM 1094 OE2 GLU A 73 -10.913 -3.732 -8.868 1.00 0.00 O ATOM 0 H GLU A 73 -7.392 -4.975 -5.417 1.00 0.00 H new ATOM 0 HA GLU A 73 -5.492 -4.050 -7.152 1.00 0.00 H new ATOM 0 HB2 GLU A 73 -7.212 -4.087 -8.808 1.00 0.00 H new ATOM 0 HB3 GLU A 73 -7.604 -5.346 -7.654 1.00 0.00 H new ATOM 0 HG2 GLU A 73 -9.155 -3.653 -6.522 1.00 0.00 H new ATOM 0 HG3 GLU A 73 -8.894 -2.615 -7.910 1.00 0.00 H new ATOM 1101 N GLU A 74 -7.503 -1.615 -6.184 1.00 0.00 N ATOM 1102 CA GLU A 74 -7.642 -0.164 -6.125 1.00 0.00 C ATOM 1103 C GLU A 74 -6.476 0.463 -5.365 1.00 0.00 C ATOM 1104 O GLU A 74 -5.982 1.528 -5.734 1.00 0.00 O ATOM 1105 CB GLU A 74 -8.964 0.217 -5.457 1.00 0.00 C ATOM 1106 CG GLU A 74 -10.190 -0.226 -6.237 1.00 0.00 C ATOM 1107 CD GLU A 74 -11.458 0.464 -5.773 1.00 0.00 C ATOM 1108 OE1 GLU A 74 -12.106 -0.052 -4.839 1.00 0.00 O ATOM 1109 OE2 GLU A 74 -11.803 1.520 -6.345 1.00 0.00 O ATOM 0 H GLU A 74 -8.230 -2.129 -5.686 1.00 0.00 H new ATOM 0 HA GLU A 74 -7.636 0.218 -7.146 1.00 0.00 H new ATOM 0 HB2 GLU A 74 -8.998 -0.224 -4.461 1.00 0.00 H new ATOM 0 HB3 GLU A 74 -8.997 1.299 -5.328 1.00 0.00 H new ATOM 0 HG2 GLU A 74 -10.036 -0.020 -7.296 1.00 0.00 H new ATOM 0 HG3 GLU A 74 -10.310 -1.305 -6.136 1.00 0.00 H new ATOM 1116 N ALA A 75 -6.043 -0.205 -4.301 1.00 0.00 N ATOM 1117 CA ALA A 75 -4.935 0.285 -3.490 1.00 0.00 C ATOM 1118 C ALA A 75 -3.652 0.374 -4.310 1.00 0.00 C ATOM 1119 O ALA A 75 -2.962 1.394 -4.289 1.00 0.00 O ATOM 1120 CB ALA A 75 -4.729 -0.614 -2.280 1.00 0.00 C ATOM 0 H ALA A 75 -6.443 -1.087 -3.980 1.00 0.00 H new ATOM 0 HA ALA A 75 -5.185 1.288 -3.145 1.00 0.00 H new ATOM 0 HB1 ALA A 75 -3.899 -0.236 -1.683 1.00 0.00 H new ATOM 0 HB2 ALA A 75 -5.636 -0.623 -1.675 1.00 0.00 H new ATOM 0 HB3 ALA A 75 -4.505 -1.627 -2.613 1.00 0.00 H new ATOM 1126 N ILE A 76 -3.339 -0.698 -5.029 1.00 0.00 N ATOM 1127 CA ILE A 76 -2.139 -0.739 -5.856 1.00 0.00 C ATOM 1128 C ILE A 76 -2.029 0.507 -6.727 1.00 0.00 C ATOM 1129 O ILE A 76 -1.047 1.246 -6.651 1.00 0.00 O ATOM 1130 CB ILE A 76 -2.120 -1.986 -6.758 1.00 0.00 C ATOM 1131 CG1 ILE A 76 -2.147 -3.258 -5.908 1.00 0.00 C ATOM 1132 CG2 ILE A 76 -0.893 -1.970 -7.658 1.00 0.00 C ATOM 1133 CD1 ILE A 76 -2.226 -4.529 -6.725 1.00 0.00 C ATOM 0 H ILE A 76 -3.899 -1.550 -5.056 1.00 0.00 H new ATOM 0 HA ILE A 76 -1.288 -0.780 -5.176 1.00 0.00 H new ATOM 0 HB ILE A 76 -3.009 -1.974 -7.388 1.00 0.00 H new ATOM 0 HG12 ILE A 76 -1.252 -3.290 -5.287 1.00 0.00 H new ATOM 0 HG13 ILE A 76 -3.002 -3.216 -5.233 1.00 0.00 H new ATOM 0 HG21 ILE A 76 -0.894 -2.858 -8.290 1.00 0.00 H new ATOM 0 HG22 ILE A 76 -0.913 -1.079 -8.285 1.00 0.00 H new ATOM 0 HG23 ILE A 76 0.008 -1.962 -7.045 1.00 0.00 H new ATOM 0 HD11 ILE A 76 -2.241 -5.390 -6.057 1.00 0.00 H new ATOM 0 HD12 ILE A 76 -3.135 -4.519 -7.326 1.00 0.00 H new ATOM 0 HD13 ILE A 76 -1.358 -4.594 -7.381 1.00 0.00 H new ATOM 1145 N ASP A 77 -3.044 0.736 -7.554 1.00 0.00 N ATOM 1146 CA ASP A 77 -3.063 1.895 -8.438 1.00 0.00 C ATOM 1147 C ASP A 77 -2.581 3.145 -7.707 1.00 0.00 C ATOM 1148 O ASP A 77 -1.788 3.922 -8.240 1.00 0.00 O ATOM 1149 CB ASP A 77 -4.472 2.122 -8.987 1.00 0.00 C ATOM 1150 CG ASP A 77 -4.512 3.197 -10.055 1.00 0.00 C ATOM 1151 OD1 ASP A 77 -3.932 2.978 -11.140 1.00 0.00 O ATOM 1152 OD2 ASP A 77 -5.124 4.256 -9.807 1.00 0.00 O ATOM 0 H ASP A 77 -3.864 0.134 -7.630 1.00 0.00 H new ATOM 0 HA ASP A 77 -2.385 1.698 -9.269 1.00 0.00 H new ATOM 0 HB2 ASP A 77 -4.852 1.188 -9.401 1.00 0.00 H new ATOM 0 HB3 ASP A 77 -5.136 2.402 -8.169 1.00 0.00 H new ATOM 1157 N HIS A 78 -3.067 3.333 -6.484 1.00 0.00 N ATOM 1158 CA HIS A 78 -2.687 4.489 -5.680 1.00 0.00 C ATOM 1159 C HIS A 78 -1.212 4.421 -5.295 1.00 0.00 C ATOM 1160 O HIS A 78 -0.492 5.416 -5.383 1.00 0.00 O ATOM 1161 CB HIS A 78 -3.551 4.568 -4.422 1.00 0.00 C ATOM 1162 CG HIS A 78 -3.259 5.763 -3.569 1.00 0.00 C ATOM 1163 ND1 HIS A 78 -4.236 6.636 -3.137 1.00 0.00 N ATOM 1164 CD2 HIS A 78 -2.092 6.228 -3.065 1.00 0.00 C ATOM 1165 CE1 HIS A 78 -3.681 7.587 -2.407 1.00 0.00 C ATOM 1166 NE2 HIS A 78 -2.381 7.362 -2.347 1.00 0.00 N ATOM 0 H HIS A 78 -3.724 2.700 -6.028 1.00 0.00 H new ATOM 0 HA HIS A 78 -2.848 5.386 -6.278 1.00 0.00 H new ATOM 0 HB2 HIS A 78 -4.601 4.588 -4.713 1.00 0.00 H new ATOM 0 HB3 HIS A 78 -3.401 3.665 -3.831 1.00 0.00 H new ATOM 0 HD1 HIS A 78 -5.231 6.559 -3.348 1.00 0.00 H new ATOM 0 HD2 HIS A 78 -1.115 5.789 -3.202 1.00 0.00 H new ATOM 0 HE1 HIS A 78 -4.202 8.409 -1.939 1.00 0.00 H new ATOM 1174 N ILE A 79 -0.770 3.243 -4.868 1.00 0.00 N ATOM 1175 CA ILE A 79 0.618 3.046 -4.470 1.00 0.00 C ATOM 1176 C ILE A 79 1.573 3.442 -5.592 1.00 0.00 C ATOM 1177 O ILE A 79 2.400 4.340 -5.429 1.00 0.00 O ATOM 1178 CB ILE A 79 0.888 1.583 -4.074 1.00 0.00 C ATOM 1179 CG1 ILE A 79 0.073 1.208 -2.835 1.00 0.00 C ATOM 1180 CG2 ILE A 79 2.373 1.368 -3.823 1.00 0.00 C ATOM 1181 CD1 ILE A 79 0.174 -0.255 -2.465 1.00 0.00 C ATOM 0 H ILE A 79 -1.354 2.410 -4.789 1.00 0.00 H new ATOM 0 HA ILE A 79 0.792 3.686 -3.605 1.00 0.00 H new ATOM 0 HB ILE A 79 0.581 0.937 -4.896 1.00 0.00 H new ATOM 0 HG12 ILE A 79 0.410 1.812 -1.992 1.00 0.00 H new ATOM 0 HG13 ILE A 79 -0.973 1.459 -3.009 1.00 0.00 H new ATOM 0 HG21 ILE A 79 2.548 0.329 -3.544 1.00 0.00 H new ATOM 0 HG22 ILE A 79 2.932 1.600 -4.729 1.00 0.00 H new ATOM 0 HG23 ILE A 79 2.704 2.021 -3.016 1.00 0.00 H new ATOM 0 HD11 ILE A 79 -0.429 -0.448 -1.578 1.00 0.00 H new ATOM 0 HD12 ILE A 79 -0.190 -0.865 -3.291 1.00 0.00 H new ATOM 0 HD13 ILE A 79 1.214 -0.507 -2.259 1.00 0.00 H new ATOM 1193 N LEU A 80 1.451 2.768 -6.730 1.00 0.00 N ATOM 1194 CA LEU A 80 2.302 3.050 -7.881 1.00 0.00 C ATOM 1195 C LEU A 80 2.239 4.528 -8.255 1.00 0.00 C ATOM 1196 O LEU A 80 3.247 5.128 -8.625 1.00 0.00 O ATOM 1197 CB LEU A 80 1.881 2.192 -9.074 1.00 0.00 C ATOM 1198 CG LEU A 80 2.528 0.809 -9.168 1.00 0.00 C ATOM 1199 CD1 LEU A 80 1.891 -0.003 -10.285 1.00 0.00 C ATOM 1200 CD2 LEU A 80 4.028 0.936 -9.387 1.00 0.00 C ATOM 0 H LEU A 80 0.771 2.023 -6.881 1.00 0.00 H new ATOM 0 HA LEU A 80 3.329 2.806 -7.611 1.00 0.00 H new ATOM 0 HB2 LEU A 80 0.799 2.063 -9.040 1.00 0.00 H new ATOM 0 HB3 LEU A 80 2.108 2.740 -9.988 1.00 0.00 H new ATOM 0 HG LEU A 80 2.362 0.286 -8.226 1.00 0.00 H new ATOM 0 HD11 LEU A 80 2.364 -0.984 -10.337 1.00 0.00 H new ATOM 0 HD12 LEU A 80 0.826 -0.124 -10.085 1.00 0.00 H new ATOM 0 HD13 LEU A 80 2.026 0.516 -11.234 1.00 0.00 H new ATOM 0 HD21 LEU A 80 4.472 -0.058 -9.451 1.00 0.00 H new ATOM 0 HD22 LEU A 80 4.216 1.478 -10.314 1.00 0.00 H new ATOM 0 HD23 LEU A 80 4.473 1.479 -8.553 1.00 0.00 H new ATOM 1212 N ASN A 81 1.048 5.108 -8.154 1.00 0.00 N ATOM 1213 CA ASN A 81 0.854 6.516 -8.480 1.00 0.00 C ATOM 1214 C ASN A 81 1.799 7.398 -7.671 1.00 0.00 C ATOM 1215 O ASN A 81 2.491 8.256 -8.221 1.00 0.00 O ATOM 1216 CB ASN A 81 -0.596 6.927 -8.216 1.00 0.00 C ATOM 1217 CG ASN A 81 -0.761 8.431 -8.109 1.00 0.00 C ATOM 1218 OD1 ASN A 81 -0.066 9.192 -8.783 1.00 0.00 O ATOM 1219 ND2 ASN A 81 -1.683 8.866 -7.259 1.00 0.00 N ATOM 0 H ASN A 81 0.203 4.625 -7.849 1.00 0.00 H new ATOM 0 HA ASN A 81 1.077 6.651 -9.538 1.00 0.00 H new ATOM 0 HB2 ASN A 81 -1.229 6.551 -9.020 1.00 0.00 H new ATOM 0 HB3 ASN A 81 -0.941 6.460 -7.293 1.00 0.00 H new ATOM 0 HD21 ASN A 81 -1.839 9.867 -7.144 1.00 0.00 H new ATOM 0 HD22 ASN A 81 -2.236 8.199 -6.721 1.00 0.00 H new ATOM 1226 N LEU A 82 1.825 7.181 -6.360 1.00 0.00 N ATOM 1227 CA LEU A 82 2.687 7.955 -5.473 1.00 0.00 C ATOM 1228 C LEU A 82 4.158 7.697 -5.782 1.00 0.00 C ATOM 1229 O LEU A 82 4.993 8.593 -5.663 1.00 0.00 O ATOM 1230 CB LEU A 82 2.392 7.608 -4.013 1.00 0.00 C ATOM 1231 CG LEU A 82 0.944 7.795 -3.558 1.00 0.00 C ATOM 1232 CD1 LEU A 82 0.755 7.262 -2.146 1.00 0.00 C ATOM 1233 CD2 LEU A 82 0.546 9.261 -3.635 1.00 0.00 C ATOM 0 H LEU A 82 1.259 6.476 -5.888 1.00 0.00 H new ATOM 0 HA LEU A 82 2.481 9.013 -5.637 1.00 0.00 H new ATOM 0 HB2 LEU A 82 2.674 6.569 -3.843 1.00 0.00 H new ATOM 0 HB3 LEU A 82 3.033 8.220 -3.378 1.00 0.00 H new ATOM 0 HG LEU A 82 0.297 7.228 -4.227 1.00 0.00 H new ATOM 0 HD11 LEU A 82 -0.281 7.404 -1.839 1.00 0.00 H new ATOM 0 HD12 LEU A 82 0.998 6.200 -2.122 1.00 0.00 H new ATOM 0 HD13 LEU A 82 1.412 7.800 -1.463 1.00 0.00 H new ATOM 0 HD21 LEU A 82 -0.487 9.375 -3.308 1.00 0.00 H new ATOM 0 HD22 LEU A 82 1.198 9.849 -2.990 1.00 0.00 H new ATOM 0 HD23 LEU A 82 0.642 9.610 -4.663 1.00 0.00 H new ATOM 1245 N GLU A 83 4.467 6.467 -6.180 1.00 0.00 N ATOM 1246 CA GLU A 83 5.838 6.092 -6.507 1.00 0.00 C ATOM 1247 C GLU A 83 6.453 7.083 -7.491 1.00 0.00 C ATOM 1248 O GLU A 83 7.484 7.693 -7.211 1.00 0.00 O ATOM 1249 CB GLU A 83 5.878 4.681 -7.096 1.00 0.00 C ATOM 1250 CG GLU A 83 7.286 4.163 -7.341 1.00 0.00 C ATOM 1251 CD GLU A 83 7.355 3.186 -8.499 1.00 0.00 C ATOM 1252 OE1 GLU A 83 7.269 3.637 -9.661 1.00 0.00 O ATOM 1253 OE2 GLU A 83 7.493 1.972 -8.244 1.00 0.00 O ATOM 0 H GLU A 83 3.787 5.714 -6.284 1.00 0.00 H new ATOM 0 HA GLU A 83 6.422 6.110 -5.587 1.00 0.00 H new ATOM 0 HB2 GLU A 83 5.362 3.999 -6.420 1.00 0.00 H new ATOM 0 HB3 GLU A 83 5.328 4.674 -8.037 1.00 0.00 H new ATOM 0 HG2 GLU A 83 7.949 5.005 -7.541 1.00 0.00 H new ATOM 0 HG3 GLU A 83 7.652 3.676 -6.437 1.00 0.00 H new ATOM 1260 N GLU A 84 5.811 7.238 -8.646 1.00 0.00 N ATOM 1261 CA GLU A 84 6.296 8.153 -9.672 1.00 0.00 C ATOM 1262 C GLU A 84 6.301 9.591 -9.160 1.00 0.00 C ATOM 1263 O GLU A 84 7.201 10.369 -9.475 1.00 0.00 O ATOM 1264 CB GLU A 84 5.429 8.051 -10.928 1.00 0.00 C ATOM 1265 CG GLU A 84 6.148 8.470 -12.200 1.00 0.00 C ATOM 1266 CD GLU A 84 5.211 8.593 -13.386 1.00 0.00 C ATOM 1267 OE1 GLU A 84 4.161 9.254 -13.246 1.00 0.00 O ATOM 1268 OE2 GLU A 84 5.528 8.029 -14.454 1.00 0.00 O ATOM 0 H GLU A 84 4.955 6.742 -8.893 1.00 0.00 H new ATOM 0 HA GLU A 84 7.319 7.870 -9.921 1.00 0.00 H new ATOM 0 HB2 GLU A 84 5.083 7.023 -11.038 1.00 0.00 H new ATOM 0 HB3 GLU A 84 4.543 8.673 -10.799 1.00 0.00 H new ATOM 0 HG2 GLU A 84 6.645 9.426 -12.034 1.00 0.00 H new ATOM 0 HG3 GLU A 84 6.926 7.742 -12.430 1.00 0.00 H new ATOM 1275 N GLU A 85 5.289 9.935 -8.370 1.00 0.00 N ATOM 1276 CA GLU A 85 5.176 11.279 -7.815 1.00 0.00 C ATOM 1277 C GLU A 85 6.397 11.622 -6.967 1.00 0.00 C ATOM 1278 O GLU A 85 6.979 12.698 -7.103 1.00 0.00 O ATOM 1279 CB GLU A 85 3.905 11.402 -6.973 1.00 0.00 C ATOM 1280 CG GLU A 85 3.842 12.678 -6.149 1.00 0.00 C ATOM 1281 CD GLU A 85 2.458 12.943 -5.590 1.00 0.00 C ATOM 1282 OE1 GLU A 85 1.473 12.764 -6.336 1.00 0.00 O ATOM 1283 OE2 GLU A 85 2.359 13.331 -4.407 1.00 0.00 O ATOM 0 H GLU A 85 4.536 9.302 -8.100 1.00 0.00 H new ATOM 0 HA GLU A 85 5.122 11.984 -8.645 1.00 0.00 H new ATOM 0 HB2 GLU A 85 3.037 11.362 -7.632 1.00 0.00 H new ATOM 0 HB3 GLU A 85 3.838 10.544 -6.304 1.00 0.00 H new ATOM 0 HG2 GLU A 85 4.555 12.611 -5.327 1.00 0.00 H new ATOM 0 HG3 GLU A 85 4.147 13.521 -6.768 1.00 0.00 H new ATOM 1290 N TYR A 86 6.779 10.699 -6.091 1.00 0.00 N ATOM 1291 CA TYR A 86 7.928 10.903 -5.217 1.00 0.00 C ATOM 1292 C TYR A 86 9.232 10.836 -6.007 1.00 0.00 C ATOM 1293 O TYR A 86 10.105 11.692 -5.860 1.00 0.00 O ATOM 1294 CB TYR A 86 7.940 9.857 -4.102 1.00 0.00 C ATOM 1295 CG TYR A 86 6.972 10.156 -2.980 1.00 0.00 C ATOM 1296 CD1 TYR A 86 7.044 11.350 -2.273 1.00 0.00 C ATOM 1297 CD2 TYR A 86 5.984 9.245 -2.627 1.00 0.00 C ATOM 1298 CE1 TYR A 86 6.162 11.627 -1.247 1.00 0.00 C ATOM 1299 CE2 TYR A 86 5.097 9.514 -1.603 1.00 0.00 C ATOM 1300 CZ TYR A 86 5.190 10.706 -0.915 1.00 0.00 C ATOM 1301 OH TYR A 86 4.309 10.979 0.105 1.00 0.00 O ATOM 0 H TYR A 86 6.309 9.802 -5.967 1.00 0.00 H new ATOM 0 HA TYR A 86 7.843 11.895 -4.774 1.00 0.00 H new ATOM 0 HB2 TYR A 86 7.700 8.882 -4.527 1.00 0.00 H new ATOM 0 HB3 TYR A 86 8.948 9.787 -3.692 1.00 0.00 H new ATOM 0 HD1 TYR A 86 7.803 12.074 -2.530 1.00 0.00 H new ATOM 0 HD2 TYR A 86 5.908 8.310 -3.163 1.00 0.00 H new ATOM 0 HE1 TYR A 86 6.233 12.560 -0.707 1.00 0.00 H new ATOM 0 HE2 TYR A 86 4.335 8.795 -1.342 1.00 0.00 H new ATOM 0 HH TYR A 86 3.688 10.228 0.210 1.00 0.00 H new ATOM 1311 N LEU A 87 9.355 9.814 -6.846 1.00 0.00 N ATOM 1312 CA LEU A 87 10.551 9.633 -7.661 1.00 0.00 C ATOM 1313 C LEU A 87 10.949 10.939 -8.342 1.00 0.00 C ATOM 1314 O LEU A 87 12.126 11.297 -8.382 1.00 0.00 O ATOM 1315 CB LEU A 87 10.316 8.548 -8.713 1.00 0.00 C ATOM 1316 CG LEU A 87 10.496 7.105 -8.241 1.00 0.00 C ATOM 1317 CD1 LEU A 87 9.890 6.135 -9.244 1.00 0.00 C ATOM 1318 CD2 LEU A 87 11.970 6.796 -8.021 1.00 0.00 C ATOM 0 H LEU A 87 8.641 9.098 -6.980 1.00 0.00 H new ATOM 0 HA LEU A 87 11.364 9.324 -7.004 1.00 0.00 H new ATOM 0 HB2 LEU A 87 9.303 8.659 -9.100 1.00 0.00 H new ATOM 0 HB3 LEU A 87 10.997 8.724 -9.546 1.00 0.00 H new ATOM 0 HG LEU A 87 9.974 6.986 -7.291 1.00 0.00 H new ATOM 0 HD11 LEU A 87 10.028 5.113 -8.891 1.00 0.00 H new ATOM 0 HD12 LEU A 87 8.825 6.341 -9.352 1.00 0.00 H new ATOM 0 HD13 LEU A 87 10.382 6.255 -10.209 1.00 0.00 H new ATOM 0 HD21 LEU A 87 12.079 5.765 -7.685 1.00 0.00 H new ATOM 0 HD22 LEU A 87 12.514 6.933 -8.956 1.00 0.00 H new ATOM 0 HD23 LEU A 87 12.374 7.469 -7.264 1.00 0.00 H new ATOM 1330 N ALA A 88 9.959 11.649 -8.873 1.00 0.00 N ATOM 1331 CA ALA A 88 10.204 12.918 -9.547 1.00 0.00 C ATOM 1332 C ALA A 88 11.217 13.761 -8.779 1.00 0.00 C ATOM 1333 O ALA A 88 11.966 14.538 -9.370 1.00 0.00 O ATOM 1334 CB ALA A 88 8.901 13.683 -9.722 1.00 0.00 C ATOM 0 H ALA A 88 8.979 11.367 -8.849 1.00 0.00 H new ATOM 0 HA ALA A 88 10.621 12.704 -10.531 1.00 0.00 H new ATOM 0 HB1 ALA A 88 9.099 14.629 -10.227 1.00 0.00 H new ATOM 0 HB2 ALA A 88 8.209 13.091 -10.320 1.00 0.00 H new ATOM 0 HB3 ALA A 88 8.460 13.879 -8.745 1.00 0.00 H new