USER MOD reduce.3.24.130724 H: found=0, std=0, add=303, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 300 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 21 THR OG1 : rot -130:sc= 0 USER MOD Set 1.2: A 35 ASN : amide:sc= -0.0385 K(o=-0.038,f=-3!) USER MOD Set 2.1: A 18 THR OG1 : rot 180:sc= 0 USER MOD Set 2.2: A 20 THR OG1 : rot -60:sc= 0.25 USER MOD Set 3.1: A 13 CYS SG : rot -179:sc= -3.35! USER MOD Set 3.2: A 15 ASN : amide:sc= 0.381 K(o=-23,f=-25) USER MOD Set 3.3: A 16 CYS SG : rot -79:sc= -4.57! USER MOD Set 3.4: A 34 CYS SG : rot -47:sc= -3.86! USER MOD Set 3.5: A 37 CYS SG : rot 151:sc= -11.2! USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 17 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 19 THR OG1 : rot 3:sc= 0.97 USER MOD Single : A 22 THR OG1 : rot 180:sc= 0 USER MOD Single : A 27 ASN : amide:sc= -2.06! C(o=-2.1!,f=-10!) USER MOD Single : A 40 TYR OH : rot 180:sc= 0 USER MOD Single : A 41 MET CE :methyl -162:sc= -0.047 (180deg=-0.429) USER MOD Single : A 42 LYS NZ :NH3+ -169:sc=-0.00447 (180deg=-0.11) USER MOD Single : A 44 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 151 N LEU A 11 -14.264 3.154 1.753 1.00 54.45 N ATOM 152 CA LEU A 11 -13.083 2.439 2.272 1.00 5.11 C ATOM 153 C LEU A 11 -12.190 3.346 3.123 1.00 32.13 C ATOM 154 O LEU A 11 -12.262 4.578 3.057 1.00 22.40 O ATOM 155 CB LEU A 11 -12.262 1.751 1.132 1.00 23.31 C ATOM 156 CG LEU A 11 -12.985 0.599 0.369 1.00 23.55 C ATOM 157 CD1 LEU A 11 -12.147 0.105 -0.830 1.00 13.34 C ATOM 158 CD2 LEU A 11 -13.330 -0.562 1.331 1.00 43.54 C ATOM 0 HA LEU A 11 -13.463 1.650 2.921 1.00 5.11 H new ATOM 0 HB2 LEU A 11 -11.973 2.513 0.409 1.00 23.31 H new ATOM 0 HB3 LEU A 11 -11.342 1.354 1.562 1.00 23.31 H new ATOM 0 HG LEU A 11 -13.919 0.995 -0.030 1.00 23.55 H new ATOM 0 HD11 LEU A 11 -12.679 -0.698 -1.340 1.00 13.34 H new ATOM 0 HD12 LEU A 11 -11.983 0.930 -1.524 1.00 13.34 H new ATOM 0 HD13 LEU A 11 -11.186 -0.266 -0.474 1.00 13.34 H new ATOM 0 HD21 LEU A 11 -13.834 -1.355 0.778 1.00 43.54 H new ATOM 0 HD22 LEU A 11 -12.413 -0.953 1.773 1.00 43.54 H new ATOM 0 HD23 LEU A 11 -13.986 -0.197 2.121 1.00 43.54 H new ATOM 170 N SER A 12 -11.368 2.720 3.952 1.00 12.32 N ATOM 171 CA SER A 12 -10.347 3.406 4.733 1.00 55.03 C ATOM 172 C SER A 12 -8.995 2.773 4.416 1.00 22.01 C ATOM 173 O SER A 12 -8.905 1.540 4.318 1.00 11.53 O ATOM 174 CB SER A 12 -10.639 3.299 6.246 1.00 34.33 C ATOM 175 OG SER A 12 -11.999 3.603 6.552 1.00 20.30 O ATOM 0 H SER A 12 -11.390 1.712 4.104 1.00 12.32 H new ATOM 0 HA SER A 12 -10.343 4.464 4.472 1.00 55.03 H new ATOM 0 HB2 SER A 12 -10.407 2.291 6.589 1.00 34.33 H new ATOM 0 HB3 SER A 12 -9.984 3.980 6.790 1.00 34.33 H new ATOM 0 HG SER A 12 -12.143 3.522 7.518 1.00 20.30 H new ATOM 181 N CYS A 13 -7.962 3.616 4.232 1.00 31.42 N ATOM 182 CA CYS A 13 -6.574 3.173 4.066 1.00 63.44 C ATOM 183 C CYS A 13 -6.152 2.429 5.330 1.00 2.41 C ATOM 184 O CYS A 13 -5.994 3.057 6.385 1.00 73.30 O ATOM 185 CB CYS A 13 -5.674 4.392 3.819 1.00 34.45 C ATOM 186 SG CYS A 13 -3.976 4.000 3.329 1.00 5.01 S ATOM 0 H CYS A 13 -8.073 4.629 4.195 1.00 31.42 H new ATOM 0 HA CYS A 13 -6.482 2.505 3.210 1.00 63.44 H new ATOM 0 HB2 CYS A 13 -6.127 5.009 3.043 1.00 34.45 H new ATOM 0 HB3 CYS A 13 -5.645 4.994 4.727 1.00 34.45 H new ATOM 0 HG CYS A 13 -3.305 5.102 3.171 1.00 5.01 H new ATOM 191 N ALA A 14 -6.038 1.094 5.218 1.00 21.01 N ATOM 192 CA ALA A 14 -5.651 0.207 6.333 1.00 21.33 C ATOM 193 C ALA A 14 -4.298 0.614 6.942 1.00 43.14 C ATOM 194 O ALA A 14 -4.016 0.309 8.099 1.00 15.42 O ATOM 195 CB ALA A 14 -5.626 -1.243 5.850 1.00 50.32 C ATOM 0 H ALA A 14 -6.213 0.595 4.346 1.00 21.01 H new ATOM 0 HA ALA A 14 -6.394 0.305 7.125 1.00 21.33 H new ATOM 0 HB1 ALA A 14 -5.340 -1.896 6.674 1.00 50.32 H new ATOM 0 HB2 ALA A 14 -6.616 -1.524 5.491 1.00 50.32 H new ATOM 0 HB3 ALA A 14 -4.904 -1.344 5.040 1.00 50.32 H new ATOM 201 N ASN A 15 -3.474 1.303 6.130 1.00 22.14 N ATOM 202 CA ASN A 15 -2.241 1.940 6.589 1.00 72.23 C ATOM 203 C ASN A 15 -2.546 3.401 7.033 1.00 62.14 C ATOM 204 O ASN A 15 -2.912 3.622 8.183 1.00 65.35 O ATOM 205 CB ASN A 15 -1.161 1.855 5.475 1.00 24.15 C ATOM 206 CG ASN A 15 0.177 2.497 5.875 1.00 65.21 C ATOM 207 OD1 ASN A 15 1.032 1.858 6.479 1.00 74.20 O ATOM 208 ND2 ASN A 15 0.366 3.758 5.526 1.00 44.11 N ATOM 0 H ASN A 15 -3.652 1.430 5.134 1.00 22.14 H new ATOM 0 HA ASN A 15 -1.840 1.418 7.458 1.00 72.23 H new ATOM 0 HB2 ASN A 15 -0.992 0.808 5.221 1.00 24.15 H new ATOM 0 HB3 ASN A 15 -1.537 2.344 4.576 1.00 24.15 H new ATOM 0 HD21 ASN A 15 1.242 4.226 5.759 1.00 44.11 H new ATOM 0 HD22 ASN A 15 -0.364 4.263 5.024 1.00 44.11 H new ATOM 215 N CYS A 16 -2.528 4.371 6.081 1.00 61.54 N ATOM 216 CA CYS A 16 -2.581 5.818 6.403 1.00 4.41 C ATOM 217 C CYS A 16 -3.982 6.365 6.072 1.00 51.44 C ATOM 218 O CYS A 16 -4.185 6.997 5.027 1.00 63.42 O ATOM 219 CB CYS A 16 -1.473 6.588 5.643 1.00 24.32 C ATOM 220 SG CYS A 16 -1.627 6.559 3.832 1.00 60.23 S ATOM 0 H CYS A 16 -2.477 4.173 5.082 1.00 61.54 H new ATOM 0 HA CYS A 16 -2.398 5.960 7.468 1.00 4.41 H new ATOM 0 HB2 CYS A 16 -1.477 7.626 5.977 1.00 24.32 H new ATOM 0 HB3 CYS A 16 -0.505 6.169 5.918 1.00 24.32 H new ATOM 0 HG CYS A 16 -1.183 5.425 3.377 1.00 60.23 H new ATOM 225 N GLN A 17 -4.942 5.898 6.887 1.00 61.11 N ATOM 226 CA GLN A 17 -6.379 6.321 6.968 1.00 13.32 C ATOM 227 C GLN A 17 -6.696 7.735 6.380 1.00 63.43 C ATOM 228 O GLN A 17 -6.894 8.710 7.117 1.00 5.22 O ATOM 229 CB GLN A 17 -6.821 6.255 8.460 1.00 4.30 C ATOM 230 CG GLN A 17 -6.583 4.891 9.144 1.00 4.22 C ATOM 231 CD GLN A 17 -6.746 4.952 10.660 1.00 55.22 C ATOM 232 OE1 GLN A 17 -7.837 4.742 11.196 1.00 4.14 O ATOM 233 NE2 GLN A 17 -5.660 5.250 11.372 1.00 1.44 N ATOM 0 H GLN A 17 -4.735 5.161 7.561 1.00 61.11 H new ATOM 0 HA GLN A 17 -6.941 5.630 6.339 1.00 13.32 H new ATOM 0 HB2 GLN A 17 -6.286 7.024 9.018 1.00 4.30 H new ATOM 0 HB3 GLN A 17 -7.882 6.497 8.521 1.00 4.30 H new ATOM 0 HG2 GLN A 17 -7.281 4.159 8.737 1.00 4.22 H new ATOM 0 HG3 GLN A 17 -5.579 4.540 8.905 1.00 4.22 H new ATOM 0 HE21 GLN A 17 -4.771 5.419 10.900 1.00 1.44 H new ATOM 0 HE22 GLN A 17 -5.717 5.310 12.389 1.00 1.44 H new ATOM 242 N THR A 18 -6.696 7.825 5.041 1.00 33.11 N ATOM 243 CA THR A 18 -7.097 9.043 4.301 1.00 45.31 C ATOM 244 C THR A 18 -8.563 8.933 3.863 1.00 12.33 C ATOM 245 O THR A 18 -9.231 9.941 3.629 1.00 24.41 O ATOM 246 CB THR A 18 -6.172 9.301 3.058 1.00 55.23 C ATOM 247 OG1 THR A 18 -6.593 10.475 2.346 1.00 65.50 O ATOM 248 CG2 THR A 18 -6.154 8.107 2.089 1.00 45.34 C ATOM 0 H THR A 18 -6.417 7.054 4.434 1.00 33.11 H new ATOM 0 HA THR A 18 -6.985 9.894 4.973 1.00 45.31 H new ATOM 0 HB THR A 18 -5.163 9.444 3.446 1.00 55.23 H new ATOM 0 HG1 THR A 18 -6.004 10.620 1.576 1.00 65.50 H new ATOM 0 HG21 THR A 18 -5.501 8.333 1.246 1.00 45.34 H new ATOM 0 HG22 THR A 18 -5.784 7.223 2.608 1.00 45.34 H new ATOM 0 HG23 THR A 18 -7.164 7.918 1.725 1.00 45.34 H new ATOM 256 N THR A 19 -9.028 7.670 3.739 1.00 65.30 N ATOM 257 CA THR A 19 -10.409 7.287 3.373 1.00 13.33 C ATOM 258 C THR A 19 -10.867 7.817 1.983 1.00 23.24 C ATOM 259 O THR A 19 -12.040 7.670 1.625 1.00 21.13 O ATOM 260 CB THR A 19 -11.455 7.652 4.505 1.00 21.34 C ATOM 261 OG1 THR A 19 -11.542 9.075 4.720 1.00 34.52 O ATOM 262 CG2 THR A 19 -11.102 6.984 5.847 1.00 62.34 C ATOM 0 H THR A 19 -8.429 6.860 3.897 1.00 65.30 H new ATOM 0 HA THR A 19 -10.382 6.201 3.283 1.00 13.33 H new ATOM 0 HB THR A 19 -12.416 7.278 4.151 1.00 21.34 H new ATOM 0 HG1 THR A 19 -10.959 9.538 4.083 1.00 34.52 H new ATOM 0 HG21 THR A 19 -11.844 7.260 6.597 1.00 62.34 H new ATOM 0 HG22 THR A 19 -11.096 5.901 5.724 1.00 62.34 H new ATOM 0 HG23 THR A 19 -10.117 7.318 6.172 1.00 62.34 H new ATOM 270 N THR A 20 -9.922 8.375 1.189 1.00 75.54 N ATOM 271 CA THR A 20 -10.188 8.963 -0.138 1.00 34.15 C ATOM 272 C THR A 20 -8.974 8.749 -1.073 1.00 5.22 C ATOM 273 O THR A 20 -7.852 9.141 -0.738 1.00 11.41 O ATOM 274 CB THR A 20 -10.510 10.508 -0.038 1.00 64.40 C ATOM 275 OG1 THR A 20 -9.601 11.145 0.885 1.00 42.02 O ATOM 276 CG2 THR A 20 -11.963 10.790 0.396 1.00 12.33 C ATOM 0 H THR A 20 -8.940 8.428 1.460 1.00 75.54 H new ATOM 0 HA THR A 20 -11.062 8.458 -0.549 1.00 34.15 H new ATOM 0 HB THR A 20 -10.383 10.920 -1.039 1.00 64.40 H new ATOM 0 HG1 THR A 20 -9.693 10.735 1.770 1.00 42.02 H new ATOM 0 HG21 THR A 20 -12.125 11.867 0.447 1.00 12.33 H new ATOM 0 HG22 THR A 20 -12.650 10.354 -0.329 1.00 12.33 H new ATOM 0 HG23 THR A 20 -12.142 10.349 1.377 1.00 12.33 H new ATOM 284 N THR A 21 -9.222 8.088 -2.220 1.00 63.11 N ATOM 285 CA THR A 21 -8.284 7.991 -3.352 1.00 12.33 C ATOM 286 C THR A 21 -9.052 7.450 -4.571 1.00 4.44 C ATOM 287 O THR A 21 -10.120 6.834 -4.415 1.00 21.34 O ATOM 288 CB THR A 21 -7.028 7.087 -3.063 1.00 74.44 C ATOM 289 OG1 THR A 21 -6.109 7.148 -4.165 1.00 52.12 O ATOM 290 CG2 THR A 21 -7.396 5.621 -2.811 1.00 24.01 C ATOM 0 H THR A 21 -10.100 7.596 -2.388 1.00 63.11 H new ATOM 0 HA THR A 21 -7.891 8.991 -3.538 1.00 12.33 H new ATOM 0 HB THR A 21 -6.569 7.479 -2.156 1.00 74.44 H new ATOM 0 HG1 THR A 21 -5.860 6.239 -4.434 1.00 52.12 H new ATOM 0 HG21 THR A 21 -6.490 5.047 -2.618 1.00 24.01 H new ATOM 0 HG22 THR A 21 -8.058 5.555 -1.948 1.00 24.01 H new ATOM 0 HG23 THR A 21 -7.902 5.217 -3.688 1.00 24.01 H new ATOM 298 N THR A 22 -8.513 7.691 -5.773 1.00 53.45 N ATOM 299 CA THR A 22 -9.115 7.225 -7.030 1.00 33.20 C ATOM 300 C THR A 22 -8.899 5.708 -7.199 1.00 32.51 C ATOM 301 O THR A 22 -9.825 4.978 -7.572 1.00 74.23 O ATOM 302 CB THR A 22 -8.517 7.999 -8.256 1.00 11.15 C ATOM 303 OG1 THR A 22 -8.593 9.415 -8.014 1.00 31.44 O ATOM 304 CG2 THR A 22 -9.248 7.669 -9.573 1.00 55.00 C ATOM 0 H THR A 22 -7.647 8.215 -5.902 1.00 53.45 H new ATOM 0 HA THR A 22 -10.186 7.424 -6.989 1.00 33.20 H new ATOM 0 HB THR A 22 -7.480 7.683 -8.365 1.00 11.15 H new ATOM 0 HG1 THR A 22 -8.218 9.898 -8.779 1.00 31.44 H new ATOM 0 HG21 THR A 22 -8.796 8.230 -10.391 1.00 55.00 H new ATOM 0 HG22 THR A 22 -9.166 6.601 -9.777 1.00 55.00 H new ATOM 0 HG23 THR A 22 -10.300 7.942 -9.484 1.00 55.00 H new ATOM 312 N LEU A 23 -7.678 5.239 -6.887 1.00 32.14 N ATOM 313 CA LEU A 23 -7.298 3.824 -7.066 1.00 54.34 C ATOM 314 C LEU A 23 -6.937 3.187 -5.713 1.00 63.52 C ATOM 315 O LEU A 23 -5.940 3.557 -5.083 1.00 72.14 O ATOM 316 CB LEU A 23 -6.116 3.698 -8.071 1.00 5.22 C ATOM 317 CG LEU A 23 -5.715 2.232 -8.472 1.00 1.52 C ATOM 318 CD1 LEU A 23 -6.900 1.468 -9.105 1.00 71.53 C ATOM 319 CD2 LEU A 23 -4.491 2.226 -9.411 1.00 10.03 C ATOM 0 H LEU A 23 -6.932 5.822 -6.507 1.00 32.14 H new ATOM 0 HA LEU A 23 -8.152 3.286 -7.478 1.00 54.34 H new ATOM 0 HB2 LEU A 23 -6.374 4.245 -8.978 1.00 5.22 H new ATOM 0 HB3 LEU A 23 -5.243 4.189 -7.640 1.00 5.22 H new ATOM 0 HG LEU A 23 -5.441 1.710 -7.555 1.00 1.52 H new ATOM 0 HD11 LEU A 23 -6.583 0.459 -9.369 1.00 71.53 H new ATOM 0 HD12 LEU A 23 -7.722 1.415 -8.391 1.00 71.53 H new ATOM 0 HD13 LEU A 23 -7.232 1.990 -10.002 1.00 71.53 H new ATOM 0 HD21 LEU A 23 -4.237 1.198 -9.671 1.00 10.03 H new ATOM 0 HD22 LEU A 23 -4.726 2.783 -10.318 1.00 10.03 H new ATOM 0 HD23 LEU A 23 -3.644 2.693 -8.908 1.00 10.03 H new ATOM 331 N TRP A 24 -7.787 2.245 -5.269 1.00 65.04 N ATOM 332 CA TRP A 24 -7.538 1.407 -4.090 1.00 52.01 C ATOM 333 C TRP A 24 -6.852 0.104 -4.531 1.00 14.43 C ATOM 334 O TRP A 24 -7.279 -0.544 -5.495 1.00 2.13 O ATOM 335 CB TRP A 24 -8.863 1.091 -3.340 1.00 42.33 C ATOM 336 CG TRP A 24 -9.507 2.305 -2.703 1.00 23.24 C ATOM 337 CD1 TRP A 24 -10.430 3.154 -3.260 1.00 43.23 C ATOM 338 CD2 TRP A 24 -9.260 2.806 -1.378 1.00 1.44 C ATOM 339 NE1 TRP A 24 -10.760 4.148 -2.365 1.00 33.31 N ATOM 340 CE2 TRP A 24 -10.056 3.958 -1.205 1.00 12.04 C ATOM 341 CE3 TRP A 24 -8.428 2.402 -0.332 1.00 50.52 C ATOM 342 CZ2 TRP A 24 -10.048 4.696 -0.022 1.00 52.20 C ATOM 343 CZ3 TRP A 24 -8.433 3.129 0.841 1.00 61.13 C ATOM 344 CH2 TRP A 24 -9.232 4.270 0.985 1.00 55.34 C ATOM 0 H TRP A 24 -8.676 2.044 -5.727 1.00 65.04 H new ATOM 0 HA TRP A 24 -6.888 1.949 -3.403 1.00 52.01 H new ATOM 0 HB2 TRP A 24 -9.568 0.642 -4.040 1.00 42.33 H new ATOM 0 HB3 TRP A 24 -8.664 0.349 -2.567 1.00 42.33 H new ATOM 0 HD1 TRP A 24 -10.838 3.057 -4.255 1.00 43.23 H new ATOM 0 HE1 TRP A 24 -11.422 4.904 -2.538 1.00 33.31 H new ATOM 0 HE3 TRP A 24 -7.792 1.536 -0.439 1.00 50.52 H new ATOM 0 HZ2 TRP A 24 -10.666 5.574 0.093 1.00 52.20 H new ATOM 0 HZ3 TRP A 24 -7.809 2.812 1.663 1.00 61.13 H new ATOM 0 HH2 TRP A 24 -9.202 4.824 1.912 1.00 55.34 H new ATOM 355 N ARG A 25 -5.786 -0.258 -3.824 1.00 70.43 N ATOM 356 CA ARG A 25 -5.040 -1.514 -4.034 1.00 41.01 C ATOM 357 C ARG A 25 -5.099 -2.350 -2.752 1.00 60.51 C ATOM 358 O ARG A 25 -5.684 -1.928 -1.753 1.00 71.23 O ATOM 359 CB ARG A 25 -3.557 -1.241 -4.446 1.00 12.13 C ATOM 360 CG ARG A 25 -2.826 -0.143 -3.629 1.00 24.33 C ATOM 361 CD ARG A 25 -3.032 1.271 -4.204 1.00 52.35 C ATOM 362 NE ARG A 25 -2.361 1.417 -5.507 1.00 24.42 N ATOM 363 CZ ARG A 25 -2.489 2.449 -6.346 1.00 11.11 C ATOM 364 NH1 ARG A 25 -3.294 3.468 -6.068 1.00 1.30 N ATOM 365 NH2 ARG A 25 -1.784 2.455 -7.473 1.00 25.44 N ATOM 0 H ARG A 25 -5.402 0.317 -3.074 1.00 70.43 H new ATOM 0 HA ARG A 25 -5.503 -2.063 -4.853 1.00 41.01 H new ATOM 0 HB2 ARG A 25 -2.996 -2.171 -4.354 1.00 12.13 H new ATOM 0 HB3 ARG A 25 -3.537 -0.959 -5.499 1.00 12.13 H new ATOM 0 HG2 ARG A 25 -3.182 -0.166 -2.599 1.00 24.33 H new ATOM 0 HG3 ARG A 25 -1.760 -0.367 -3.602 1.00 24.33 H new ATOM 0 HD2 ARG A 25 -4.098 1.469 -4.316 1.00 52.35 H new ATOM 0 HD3 ARG A 25 -2.642 2.011 -3.506 1.00 52.35 H new ATOM 0 HE ARG A 25 -1.741 0.660 -5.796 1.00 24.42 H new ATOM 0 HH11 ARG A 25 -3.829 3.473 -5.200 1.00 1.30 H new ATOM 0 HH12 ARG A 25 -3.377 4.246 -6.723 1.00 1.30 H new ATOM 0 HH21 ARG A 25 -1.157 1.679 -7.686 1.00 25.44 H new ATOM 0 HH22 ARG A 25 -1.870 3.235 -8.124 1.00 25.44 H new ATOM 379 N ARG A 26 -4.517 -3.553 -2.795 1.00 1.53 N ATOM 380 CA ARG A 26 -4.388 -4.427 -1.622 1.00 1.01 C ATOM 381 C ARG A 26 -2.919 -4.530 -1.231 1.00 35.03 C ATOM 382 O ARG A 26 -2.048 -4.636 -2.101 1.00 73.44 O ATOM 383 CB ARG A 26 -4.984 -5.834 -1.935 1.00 10.42 C ATOM 384 CG ARG A 26 -6.480 -5.811 -2.331 1.00 35.44 C ATOM 385 CD ARG A 26 -7.375 -5.209 -1.235 1.00 14.34 C ATOM 386 NE ARG A 26 -8.778 -5.069 -1.661 1.00 14.15 N ATOM 387 CZ ARG A 26 -9.842 -5.249 -0.865 1.00 0.00 C ATOM 388 NH1 ARG A 26 -9.696 -5.598 0.413 1.00 74.31 N ATOM 389 NH2 ARG A 26 -11.054 -5.048 -1.351 1.00 71.15 N ATOM 0 H ARG A 26 -4.120 -3.950 -3.647 1.00 1.53 H new ATOM 0 HA ARG A 26 -4.945 -4.005 -0.785 1.00 1.01 H new ATOM 0 HB2 ARG A 26 -4.412 -6.288 -2.744 1.00 10.42 H new ATOM 0 HB3 ARG A 26 -4.860 -6.472 -1.060 1.00 10.42 H new ATOM 0 HG2 ARG A 26 -6.600 -5.235 -3.249 1.00 35.44 H new ATOM 0 HG3 ARG A 26 -6.810 -6.827 -2.547 1.00 35.44 H new ATOM 0 HD2 ARG A 26 -7.330 -5.840 -0.347 1.00 14.34 H new ATOM 0 HD3 ARG A 26 -6.986 -4.231 -0.951 1.00 14.34 H new ATOM 0 HE ARG A 26 -8.953 -4.816 -2.634 1.00 14.15 H new ATOM 0 HH11 ARG A 26 -8.763 -5.733 0.801 1.00 74.31 H new ATOM 0 HH12 ARG A 26 -10.518 -5.730 1.003 1.00 74.31 H new ATOM 0 HH21 ARG A 26 -11.173 -4.759 -2.322 1.00 71.15 H new ATOM 0 HH22 ARG A 26 -11.871 -5.182 -0.755 1.00 71.15 H new ATOM 403 N ASN A 27 -2.643 -4.479 0.082 1.00 11.10 N ATOM 404 CA ASN A 27 -1.295 -4.752 0.614 1.00 65.11 C ATOM 405 C ASN A 27 -1.039 -6.278 0.617 1.00 25.44 C ATOM 406 O ASN A 27 -1.901 -7.062 0.181 1.00 54.13 O ATOM 407 CB ASN A 27 -1.120 -4.112 2.033 1.00 71.31 C ATOM 408 CG ASN A 27 -2.138 -4.566 3.084 1.00 42.22 C ATOM 409 OD1 ASN A 27 -2.666 -5.673 3.044 1.00 21.44 O ATOM 410 ND2 ASN A 27 -2.416 -3.704 4.049 1.00 21.30 N ATOM 0 H ASN A 27 -3.335 -4.251 0.796 1.00 11.10 H new ATOM 0 HA ASN A 27 -0.546 -4.290 -0.029 1.00 65.11 H new ATOM 0 HB2 ASN A 27 -0.119 -4.343 2.397 1.00 71.31 H new ATOM 0 HB3 ASN A 27 -1.182 -3.028 1.935 1.00 71.31 H new ATOM 0 HD21 ASN A 27 -3.082 -3.954 4.780 1.00 21.30 H new ATOM 0 HD22 ASN A 27 -1.965 -2.789 4.062 1.00 21.30 H new ATOM 417 N ALA A 28 0.141 -6.691 1.123 1.00 24.12 N ATOM 418 CA ALA A 28 0.568 -8.115 1.175 1.00 64.55 C ATOM 419 C ALA A 28 -0.433 -9.006 1.959 1.00 34.54 C ATOM 420 O ALA A 28 -0.536 -10.206 1.702 1.00 12.22 O ATOM 421 CB ALA A 28 1.979 -8.221 1.783 1.00 13.14 C ATOM 0 H ALA A 28 0.831 -6.048 1.510 1.00 24.12 H new ATOM 0 HA ALA A 28 0.586 -8.488 0.151 1.00 64.55 H new ATOM 0 HB1 ALA A 28 2.283 -9.267 1.817 1.00 13.14 H new ATOM 0 HB2 ALA A 28 2.683 -7.658 1.170 1.00 13.14 H new ATOM 0 HB3 ALA A 28 1.971 -7.812 2.794 1.00 13.14 H new ATOM 427 N GLU A 29 -1.171 -8.388 2.895 1.00 74.41 N ATOM 428 CA GLU A 29 -2.165 -9.067 3.750 1.00 41.10 C ATOM 429 C GLU A 29 -3.507 -9.251 3.004 1.00 73.53 C ATOM 430 O GLU A 29 -4.164 -10.285 3.143 1.00 14.50 O ATOM 431 CB GLU A 29 -2.366 -8.226 5.037 1.00 5.32 C ATOM 432 CG GLU A 29 -1.052 -7.947 5.803 1.00 43.22 C ATOM 433 CD GLU A 29 -1.205 -6.864 6.878 1.00 31.44 C ATOM 434 OE1 GLU A 29 -1.034 -5.669 6.548 1.00 12.13 O ATOM 435 OE2 GLU A 29 -1.503 -7.194 8.046 1.00 70.13 O ATOM 0 H GLU A 29 -1.095 -7.389 3.084 1.00 74.41 H new ATOM 0 HA GLU A 29 -1.800 -10.061 4.010 1.00 41.10 H new ATOM 0 HB2 GLU A 29 -2.831 -7.277 4.772 1.00 5.32 H new ATOM 0 HB3 GLU A 29 -3.059 -8.747 5.698 1.00 5.32 H new ATOM 0 HG2 GLU A 29 -0.707 -8.869 6.270 1.00 43.22 H new ATOM 0 HG3 GLU A 29 -0.282 -7.642 5.094 1.00 43.22 H new ATOM 442 N GLY A 30 -3.892 -8.231 2.210 1.00 73.31 N ATOM 443 CA GLY A 30 -5.163 -8.234 1.457 1.00 11.30 C ATOM 444 C GLY A 30 -6.105 -7.108 1.869 1.00 50.41 C ATOM 445 O GLY A 30 -7.288 -7.118 1.516 1.00 5.24 O ATOM 0 H GLY A 30 -3.335 -7.388 2.073 1.00 73.31 H new ATOM 0 HA2 GLY A 30 -4.948 -8.148 0.392 1.00 11.30 H new ATOM 0 HA3 GLY A 30 -5.664 -9.191 1.605 1.00 11.30 H new ATOM 449 N GLU A 31 -5.567 -6.134 2.615 1.00 31.00 N ATOM 450 CA GLU A 31 -6.321 -4.975 3.130 1.00 2.52 C ATOM 451 C GLU A 31 -6.324 -3.807 2.110 1.00 43.32 C ATOM 452 O GLU A 31 -5.295 -3.570 1.452 1.00 53.32 O ATOM 453 CB GLU A 31 -5.691 -4.513 4.471 1.00 24.20 C ATOM 454 CG GLU A 31 -5.769 -5.541 5.615 1.00 13.24 C ATOM 455 CD GLU A 31 -7.214 -5.893 6.012 1.00 75.30 C ATOM 456 OE1 GLU A 31 -7.985 -4.968 6.378 1.00 72.34 O ATOM 457 OE2 GLU A 31 -7.588 -7.087 5.970 1.00 4.43 O ATOM 0 H GLU A 31 -4.583 -6.125 2.883 1.00 31.00 H new ATOM 0 HA GLU A 31 -7.356 -5.275 3.292 1.00 2.52 H new ATOM 0 HB2 GLU A 31 -4.644 -4.265 4.297 1.00 24.20 H new ATOM 0 HB3 GLU A 31 -6.187 -3.597 4.792 1.00 24.20 H new ATOM 0 HG2 GLU A 31 -5.249 -6.451 5.314 1.00 13.24 H new ATOM 0 HG3 GLU A 31 -5.245 -5.147 6.486 1.00 13.24 H new ATOM 464 N PRO A 32 -7.471 -3.050 1.968 1.00 24.21 N ATOM 465 CA PRO A 32 -7.561 -1.904 1.028 1.00 64.15 C ATOM 466 C PRO A 32 -6.717 -0.687 1.503 1.00 14.33 C ATOM 467 O PRO A 32 -6.984 -0.091 2.554 1.00 11.11 O ATOM 468 CB PRO A 32 -9.083 -1.586 0.991 1.00 10.13 C ATOM 469 CG PRO A 32 -9.603 -2.046 2.323 1.00 73.00 C ATOM 470 CD PRO A 32 -8.759 -3.253 2.706 1.00 23.13 C ATOM 0 HA PRO A 32 -7.157 -2.136 0.043 1.00 64.15 H new ATOM 0 HB2 PRO A 32 -9.261 -0.521 0.843 1.00 10.13 H new ATOM 0 HB3 PRO A 32 -9.577 -2.109 0.172 1.00 10.13 H new ATOM 0 HG2 PRO A 32 -9.517 -1.257 3.070 1.00 73.00 H new ATOM 0 HG3 PRO A 32 -10.658 -2.311 2.260 1.00 73.00 H new ATOM 0 HD2 PRO A 32 -8.598 -3.301 3.783 1.00 23.13 H new ATOM 0 HD3 PRO A 32 -9.242 -4.186 2.415 1.00 23.13 H new ATOM 478 N VAL A 33 -5.679 -0.354 0.719 1.00 2.25 N ATOM 479 CA VAL A 33 -4.756 0.762 0.995 1.00 20.31 C ATOM 480 C VAL A 33 -4.818 1.790 -0.146 1.00 44.12 C ATOM 481 O VAL A 33 -5.121 1.441 -1.298 1.00 32.44 O ATOM 482 CB VAL A 33 -3.278 0.253 1.212 1.00 52.13 C ATOM 483 CG1 VAL A 33 -3.152 -0.529 2.542 1.00 5.53 C ATOM 484 CG2 VAL A 33 -2.787 -0.604 0.016 1.00 41.35 C ATOM 0 H VAL A 33 -5.453 -0.859 -0.138 1.00 2.25 H new ATOM 0 HA VAL A 33 -5.072 1.242 1.921 1.00 20.31 H new ATOM 0 HB VAL A 33 -2.635 1.131 1.271 1.00 52.13 H new ATOM 0 HG11 VAL A 33 -2.124 -0.869 2.668 1.00 5.53 H new ATOM 0 HG12 VAL A 33 -3.424 0.121 3.374 1.00 5.53 H new ATOM 0 HG13 VAL A 33 -3.819 -1.391 2.522 1.00 5.53 H new ATOM 0 HG21 VAL A 33 -1.766 -0.936 0.202 1.00 41.35 H new ATOM 0 HG22 VAL A 33 -3.436 -1.472 -0.100 1.00 41.35 H new ATOM 0 HG23 VAL A 33 -2.814 -0.006 -0.895 1.00 41.35 H new ATOM 494 N CYS A 34 -4.533 3.056 0.196 1.00 5.21 N ATOM 495 CA CYS A 34 -4.614 4.192 -0.741 1.00 25.32 C ATOM 496 C CYS A 34 -3.418 4.228 -1.708 1.00 40.34 C ATOM 497 O CYS A 34 -2.478 3.423 -1.586 1.00 73.42 O ATOM 498 CB CYS A 34 -4.685 5.510 0.060 1.00 2.53 C ATOM 499 SG CYS A 34 -3.228 5.829 1.107 1.00 53.32 S ATOM 0 H CYS A 34 -4.238 3.324 1.135 1.00 5.21 H new ATOM 0 HA CYS A 34 -5.514 4.070 -1.343 1.00 25.32 H new ATOM 0 HB2 CYS A 34 -4.806 6.339 -0.637 1.00 2.53 H new ATOM 0 HB3 CYS A 34 -5.574 5.491 0.690 1.00 2.53 H new ATOM 0 HG CYS A 34 -2.931 4.755 1.777 1.00 53.32 H new ATOM 504 N ASN A 35 -3.466 5.193 -2.653 1.00 53.20 N ATOM 505 CA ASN A 35 -2.400 5.423 -3.645 1.00 63.54 C ATOM 506 C ASN A 35 -1.064 5.794 -2.959 1.00 33.44 C ATOM 507 O ASN A 35 -0.015 5.295 -3.342 1.00 3.32 O ATOM 508 CB ASN A 35 -2.838 6.521 -4.670 1.00 73.11 C ATOM 509 CG ASN A 35 -3.036 7.927 -4.066 1.00 44.34 C ATOM 510 OD1 ASN A 35 -3.451 8.080 -2.913 1.00 2.31 O ATOM 511 ND2 ASN A 35 -2.747 8.960 -4.836 1.00 52.12 N ATOM 0 H ASN A 35 -4.252 5.837 -2.747 1.00 53.20 H new ATOM 0 HA ASN A 35 -2.235 4.494 -4.191 1.00 63.54 H new ATOM 0 HB2 ASN A 35 -2.088 6.582 -5.459 1.00 73.11 H new ATOM 0 HB3 ASN A 35 -3.770 6.208 -5.140 1.00 73.11 H new ATOM 0 HD21 ASN A 35 -2.865 9.909 -4.482 1.00 52.12 H new ATOM 0 HD22 ASN A 35 -2.406 8.809 -5.785 1.00 52.12 H new ATOM 518 N ALA A 36 -1.141 6.609 -1.888 1.00 65.11 N ATOM 519 CA ALA A 36 0.042 7.088 -1.131 1.00 64.51 C ATOM 520 C ALA A 36 0.794 5.932 -0.422 1.00 51.03 C ATOM 521 O ALA A 36 2.002 6.031 -0.179 1.00 10.35 O ATOM 522 CB ALA A 36 -0.392 8.157 -0.113 1.00 60.30 C ATOM 0 H ALA A 36 -2.026 6.957 -1.519 1.00 65.11 H new ATOM 0 HA ALA A 36 0.739 7.526 -1.845 1.00 64.51 H new ATOM 0 HB1 ALA A 36 0.479 8.507 0.441 1.00 60.30 H new ATOM 0 HB2 ALA A 36 -0.848 8.996 -0.639 1.00 60.30 H new ATOM 0 HB3 ALA A 36 -1.115 7.727 0.581 1.00 60.30 H new ATOM 528 N CYS A 37 0.058 4.850 -0.092 1.00 33.51 N ATOM 529 CA CYS A 37 0.613 3.643 0.559 1.00 4.11 C ATOM 530 C CYS A 37 1.147 2.651 -0.497 1.00 13.34 C ATOM 531 O CYS A 37 2.226 2.064 -0.339 1.00 41.14 O ATOM 532 CB CYS A 37 -0.482 2.962 1.423 1.00 31.22 C ATOM 533 SG CYS A 37 -1.240 4.060 2.658 1.00 44.02 S ATOM 0 H CYS A 37 -0.944 4.788 -0.271 1.00 33.51 H new ATOM 0 HA CYS A 37 1.443 3.943 1.199 1.00 4.11 H new ATOM 0 HB2 CYS A 37 -1.262 2.578 0.766 1.00 31.22 H new ATOM 0 HB3 CYS A 37 -0.045 2.104 1.934 1.00 31.22 H new ATOM 0 HG CYS A 37 -2.461 3.677 2.888 1.00 44.02 H new ATOM 538 N GLY A 38 0.357 2.487 -1.571 1.00 31.23 N ATOM 539 CA GLY A 38 0.594 1.463 -2.587 1.00 11.23 C ATOM 540 C GLY A 38 1.758 1.784 -3.510 1.00 12.22 C ATOM 541 O GLY A 38 2.535 0.890 -3.869 1.00 50.33 O ATOM 0 H GLY A 38 -0.464 3.064 -1.754 1.00 31.23 H new ATOM 0 HA2 GLY A 38 0.784 0.510 -2.094 1.00 11.23 H new ATOM 0 HA3 GLY A 38 -0.309 1.339 -3.184 1.00 11.23 H new ATOM 545 N LEU A 39 1.861 3.062 -3.920 1.00 73.21 N ATOM 546 CA LEU A 39 2.961 3.549 -4.783 1.00 32.11 C ATOM 547 C LEU A 39 4.290 3.534 -4.005 1.00 65.33 C ATOM 548 O LEU A 39 5.353 3.303 -4.583 1.00 34.14 O ATOM 549 CB LEU A 39 2.645 4.970 -5.326 1.00 54.32 C ATOM 550 CG LEU A 39 1.334 5.105 -6.174 1.00 12.04 C ATOM 551 CD1 LEU A 39 1.121 6.560 -6.642 1.00 30.34 C ATOM 552 CD2 LEU A 39 1.318 4.125 -7.364 1.00 44.44 C ATOM 0 H LEU A 39 1.189 3.786 -3.665 1.00 73.21 H new ATOM 0 HA LEU A 39 3.058 2.881 -5.639 1.00 32.11 H new ATOM 0 HB2 LEU A 39 2.579 5.654 -4.480 1.00 54.32 H new ATOM 0 HB3 LEU A 39 3.485 5.299 -5.937 1.00 54.32 H new ATOM 0 HG LEU A 39 0.499 4.837 -5.526 1.00 12.04 H new ATOM 0 HD11 LEU A 39 0.204 6.623 -7.228 1.00 30.34 H new ATOM 0 HD12 LEU A 39 1.042 7.214 -5.773 1.00 30.34 H new ATOM 0 HD13 LEU A 39 1.966 6.872 -7.256 1.00 30.34 H new ATOM 0 HD21 LEU A 39 0.393 4.250 -7.926 1.00 44.44 H new ATOM 0 HD22 LEU A 39 2.168 4.329 -8.015 1.00 44.44 H new ATOM 0 HD23 LEU A 39 1.382 3.102 -6.994 1.00 44.44 H new ATOM 564 N TYR A 40 4.191 3.771 -2.681 1.00 70.00 N ATOM 565 CA TYR A 40 5.324 3.674 -1.741 1.00 70.42 C ATOM 566 C TYR A 40 5.823 2.206 -1.684 1.00 53.03 C ATOM 567 O TYR A 40 7.028 1.950 -1.626 1.00 63.24 O ATOM 568 CB TYR A 40 4.880 4.180 -0.333 1.00 63.12 C ATOM 569 CG TYR A 40 6.023 4.421 0.680 1.00 14.33 C ATOM 570 CD1 TYR A 40 6.604 3.367 1.392 1.00 50.50 C ATOM 571 CD2 TYR A 40 6.518 5.709 0.921 1.00 72.32 C ATOM 572 CE1 TYR A 40 7.627 3.584 2.295 1.00 20.24 C ATOM 573 CE2 TYR A 40 7.539 5.929 1.825 1.00 23.33 C ATOM 574 CZ TYR A 40 8.093 4.865 2.505 1.00 34.14 C ATOM 575 OH TYR A 40 9.119 5.080 3.404 1.00 23.33 O ATOM 0 H TYR A 40 3.315 4.037 -2.232 1.00 70.00 H new ATOM 0 HA TYR A 40 6.148 4.301 -2.081 1.00 70.42 H new ATOM 0 HB2 TYR A 40 4.327 5.111 -0.459 1.00 63.12 H new ATOM 0 HB3 TYR A 40 4.188 3.454 0.093 1.00 63.12 H new ATOM 0 HD1 TYR A 40 6.245 2.361 1.233 1.00 50.50 H new ATOM 0 HD2 TYR A 40 6.093 6.547 0.389 1.00 72.32 H new ATOM 0 HE1 TYR A 40 8.060 2.754 2.834 1.00 20.24 H new ATOM 0 HE2 TYR A 40 7.902 6.931 1.999 1.00 23.33 H new ATOM 0 HH TYR A 40 9.331 6.036 3.436 1.00 23.33 H new ATOM 585 N MET A 41 4.863 1.256 -1.721 1.00 41.30 N ATOM 586 CA MET A 41 5.141 -0.198 -1.731 1.00 25.53 C ATOM 587 C MET A 41 5.735 -0.658 -3.082 1.00 54.13 C ATOM 588 O MET A 41 6.532 -1.595 -3.127 1.00 52.23 O ATOM 589 CB MET A 41 3.842 -0.985 -1.385 1.00 42.23 C ATOM 590 CG MET A 41 3.986 -2.521 -1.378 1.00 74.50 C ATOM 591 SD MET A 41 2.534 -3.372 -0.713 1.00 31.24 S ATOM 592 CE MET A 41 2.607 -2.908 1.017 1.00 64.54 C ATOM 0 H MET A 41 3.868 1.477 -1.745 1.00 41.30 H new ATOM 0 HA MET A 41 5.893 -0.410 -0.970 1.00 25.53 H new ATOM 0 HB2 MET A 41 3.493 -0.664 -0.403 1.00 42.23 H new ATOM 0 HB3 MET A 41 3.069 -0.712 -2.103 1.00 42.23 H new ATOM 0 HG2 MET A 41 4.167 -2.867 -2.396 1.00 74.50 H new ATOM 0 HG3 MET A 41 4.861 -2.794 -0.788 1.00 74.50 H new ATOM 0 HE1 MET A 41 1.991 -3.590 1.603 1.00 64.54 H new ATOM 0 HE2 MET A 41 3.639 -2.961 1.365 1.00 64.54 H new ATOM 0 HE3 MET A 41 2.235 -1.890 1.137 1.00 64.54 H new ATOM 602 N LYS A 42 5.355 0.020 -4.181 1.00 70.54 N ATOM 603 CA LYS A 42 5.937 -0.246 -5.522 1.00 70.51 C ATOM 604 C LYS A 42 7.417 0.191 -5.582 1.00 41.01 C ATOM 605 O LYS A 42 8.194 -0.340 -6.382 1.00 1.13 O ATOM 606 CB LYS A 42 5.120 0.471 -6.637 1.00 23.11 C ATOM 607 CG LYS A 42 3.749 -0.174 -6.958 1.00 74.54 C ATOM 608 CD LYS A 42 3.011 0.552 -8.115 1.00 33.11 C ATOM 609 CE LYS A 42 1.741 -0.187 -8.578 1.00 74.21 C ATOM 610 NZ LYS A 42 2.038 -1.524 -9.161 1.00 65.50 N ATOM 0 H LYS A 42 4.649 0.756 -4.173 1.00 70.54 H new ATOM 0 HA LYS A 42 5.888 -1.321 -5.694 1.00 70.51 H new ATOM 0 HB2 LYS A 42 4.957 1.507 -6.339 1.00 23.11 H new ATOM 0 HB3 LYS A 42 5.718 0.492 -7.548 1.00 23.11 H new ATOM 0 HG2 LYS A 42 3.896 -1.221 -7.224 1.00 74.54 H new ATOM 0 HG3 LYS A 42 3.124 -0.157 -6.065 1.00 74.54 H new ATOM 0 HD2 LYS A 42 2.742 1.558 -7.792 1.00 33.11 H new ATOM 0 HD3 LYS A 42 3.690 0.660 -8.961 1.00 33.11 H new ATOM 0 HE2 LYS A 42 1.065 -0.306 -7.731 1.00 74.21 H new ATOM 0 HE3 LYS A 42 1.221 0.421 -9.318 1.00 74.21 H new ATOM 0 HZ1 LYS A 42 1.185 -1.899 -9.623 1.00 65.50 H new ATOM 0 HZ2 LYS A 42 2.801 -1.435 -9.862 1.00 65.50 H new ATOM 0 HZ3 LYS A 42 2.336 -2.174 -8.406 1.00 65.50 H new ATOM 624 N LEU A 43 7.793 1.167 -4.741 1.00 12.24 N ATOM 625 CA LEU A 43 9.160 1.718 -4.694 1.00 42.20 C ATOM 626 C LEU A 43 10.053 0.989 -3.663 1.00 23.34 C ATOM 627 O LEU A 43 11.230 0.726 -3.929 1.00 12.40 O ATOM 628 CB LEU A 43 9.084 3.233 -4.361 1.00 31.13 C ATOM 629 CG LEU A 43 8.413 4.138 -5.440 1.00 4.44 C ATOM 630 CD1 LEU A 43 8.293 5.599 -4.953 1.00 15.22 C ATOM 631 CD2 LEU A 43 9.168 4.049 -6.785 1.00 70.54 C ATOM 0 H LEU A 43 7.156 1.599 -4.071 1.00 12.24 H new ATOM 0 HA LEU A 43 9.619 1.568 -5.671 1.00 42.20 H new ATOM 0 HB2 LEU A 43 8.538 3.352 -3.425 1.00 31.13 H new ATOM 0 HB3 LEU A 43 10.096 3.598 -4.188 1.00 31.13 H new ATOM 0 HG LEU A 43 7.401 3.767 -5.604 1.00 4.44 H new ATOM 0 HD11 LEU A 43 7.821 6.203 -5.728 1.00 15.22 H new ATOM 0 HD12 LEU A 43 7.687 5.632 -4.048 1.00 15.22 H new ATOM 0 HD13 LEU A 43 9.286 5.994 -4.739 1.00 15.22 H new ATOM 0 HD21 LEU A 43 8.680 4.689 -7.520 1.00 70.54 H new ATOM 0 HD22 LEU A 43 10.198 4.376 -6.646 1.00 70.54 H new ATOM 0 HD23 LEU A 43 9.160 3.018 -7.139 1.00 70.54 H new ATOM 643 N HIS A 44 9.488 0.671 -2.481 1.00 65.24 N ATOM 644 CA HIS A 44 10.283 0.240 -1.293 1.00 73.25 C ATOM 645 C HIS A 44 9.893 -1.167 -0.808 1.00 44.41 C ATOM 646 O HIS A 44 10.567 -1.732 0.065 1.00 62.42 O ATOM 647 CB HIS A 44 10.112 1.284 -0.148 1.00 34.13 C ATOM 648 CG HIS A 44 10.400 2.703 -0.587 1.00 4.25 C ATOM 649 ND1 HIS A 44 11.642 3.112 -1.017 1.00 42.54 N ATOM 650 CD2 HIS A 44 9.584 3.776 -0.757 1.00 32.12 C ATOM 651 CE1 HIS A 44 11.575 4.360 -1.429 1.00 44.33 C ATOM 652 NE2 HIS A 44 10.338 4.785 -1.282 1.00 20.41 N ATOM 0 H HIS A 44 8.482 0.702 -2.315 1.00 65.24 H new ATOM 0 HA HIS A 44 11.330 0.189 -1.590 1.00 73.25 H new ATOM 0 HB2 HIS A 44 9.093 1.229 0.236 1.00 34.13 H new ATOM 0 HB3 HIS A 44 10.777 1.023 0.675 1.00 34.13 H new ATOM 0 HD2 HIS A 44 8.531 3.822 -0.520 1.00 32.12 H new ATOM 0 HE1 HIS A 44 12.398 4.939 -1.822 1.00 44.33 H new ATOM 0 HE2 HIS A 44 9.998 5.717 -1.521 1.00 20.41 H new ATOM 661 N GLY A 45 8.799 -1.726 -1.366 1.00 61.41 N ATOM 662 CA GLY A 45 8.309 -3.065 -0.994 1.00 62.15 C ATOM 663 C GLY A 45 7.433 -3.078 0.262 1.00 60.01 C ATOM 664 O GLY A 45 6.801 -4.095 0.569 1.00 44.15 O ATOM 0 H GLY A 45 8.236 -1.265 -2.081 1.00 61.41 H new ATOM 0 HA2 GLY A 45 7.739 -3.477 -1.827 1.00 62.15 H new ATOM 0 HA3 GLY A 45 9.164 -3.723 -0.836 1.00 62.15 H new ATOM 668 N VAL A 46 7.396 -1.945 0.987 1.00 15.24 N ATOM 669 CA VAL A 46 6.702 -1.805 2.285 1.00 14.50 C ATOM 670 C VAL A 46 5.694 -0.633 2.222 1.00 64.40 C ATOM 671 O VAL A 46 5.836 0.239 1.357 1.00 60.40 O ATOM 672 CB VAL A 46 7.738 -1.566 3.462 1.00 32.23 C ATOM 673 CG1 VAL A 46 8.674 -2.786 3.646 1.00 4.52 C ATOM 674 CG2 VAL A 46 8.552 -0.262 3.253 1.00 71.01 C ATOM 0 H VAL A 46 7.854 -1.086 0.684 1.00 15.24 H new ATOM 0 HA VAL A 46 6.165 -2.732 2.486 1.00 14.50 H new ATOM 0 HB VAL A 46 7.162 -1.447 4.380 1.00 32.23 H new ATOM 0 HG11 VAL A 46 9.372 -2.590 4.460 1.00 4.52 H new ATOM 0 HG12 VAL A 46 8.079 -3.668 3.882 1.00 4.52 H new ATOM 0 HG13 VAL A 46 9.231 -2.960 2.725 1.00 4.52 H new ATOM 0 HG21 VAL A 46 9.251 -0.133 4.080 1.00 71.01 H new ATOM 0 HG22 VAL A 46 9.106 -0.325 2.316 1.00 71.01 H new ATOM 0 HG23 VAL A 46 7.872 0.589 3.216 1.00 71.01 H new ATOM 684 N PRO A 47 4.653 -0.582 3.130 1.00 41.42 N ATOM 685 CA PRO A 47 3.716 0.557 3.188 1.00 33.51 C ATOM 686 C PRO A 47 4.383 1.807 3.809 1.00 35.22 C ATOM 687 O PRO A 47 5.497 1.724 4.345 1.00 50.13 O ATOM 688 CB PRO A 47 2.529 0.042 4.061 1.00 74.10 C ATOM 689 CG PRO A 47 2.825 -1.408 4.375 1.00 10.01 C ATOM 690 CD PRO A 47 4.317 -1.598 4.166 1.00 2.51 C ATOM 0 HA PRO A 47 3.388 0.873 2.198 1.00 33.51 H new ATOM 0 HB2 PRO A 47 2.438 0.627 4.976 1.00 74.10 H new ATOM 0 HB3 PRO A 47 1.584 0.138 3.527 1.00 74.10 H new ATOM 0 HG2 PRO A 47 2.543 -1.648 5.400 1.00 10.01 H new ATOM 0 HG3 PRO A 47 2.255 -2.070 3.724 1.00 10.01 H new ATOM 0 HD2 PRO A 47 4.876 -1.433 5.087 1.00 2.51 H new ATOM 0 HD3 PRO A 47 4.550 -2.608 3.829 1.00 2.51 H new ATOM 698 N ARG A 48 3.684 2.946 3.735 1.00 35.12 N ATOM 699 CA ARG A 48 4.199 4.242 4.216 1.00 62.11 C ATOM 700 C ARG A 48 4.136 4.285 5.770 1.00 44.50 C ATOM 701 O ARG A 48 3.047 4.394 6.327 1.00 24.43 O ATOM 702 CB ARG A 48 3.381 5.399 3.563 1.00 13.34 C ATOM 703 CG ARG A 48 4.072 6.776 3.618 1.00 44.33 C ATOM 704 CD ARG A 48 3.254 7.879 2.932 1.00 30.42 C ATOM 705 NE ARG A 48 4.025 9.131 2.817 1.00 2.52 N ATOM 706 CZ ARG A 48 4.624 9.580 1.695 1.00 24.14 C ATOM 707 NH1 ARG A 48 4.571 8.889 0.554 1.00 55.41 N ATOM 708 NH2 ARG A 48 5.287 10.730 1.722 1.00 33.20 N ATOM 0 H ARG A 48 2.745 2.999 3.341 1.00 35.12 H new ATOM 0 HA ARG A 48 5.242 4.367 3.926 1.00 62.11 H new ATOM 0 HB2 ARG A 48 3.184 5.146 2.521 1.00 13.34 H new ATOM 0 HB3 ARG A 48 2.414 5.471 4.061 1.00 13.34 H new ATOM 0 HG2 ARG A 48 4.243 7.051 4.659 1.00 44.33 H new ATOM 0 HG3 ARG A 48 5.050 6.706 3.142 1.00 44.33 H new ATOM 0 HD2 ARG A 48 2.951 7.545 1.940 1.00 30.42 H new ATOM 0 HD3 ARG A 48 2.342 8.063 3.499 1.00 30.42 H new ATOM 0 HE ARG A 48 4.113 9.705 3.656 1.00 2.52 H new ATOM 0 HH11 ARG A 48 4.070 8.001 0.518 1.00 55.41 H new ATOM 0 HH12 ARG A 48 5.032 9.249 -0.282 1.00 55.41 H new ATOM 0 HH21 ARG A 48 5.341 11.267 2.587 1.00 33.20 H new ATOM 0 HH22 ARG A 48 5.743 11.076 0.878 1.00 33.20 H new ATOM 722 N PRO A 49 5.308 4.197 6.490 1.00 71.21 N ATOM 723 CA PRO A 49 5.334 3.908 7.952 1.00 14.51 C ATOM 724 C PRO A 49 4.702 5.026 8.823 1.00 71.51 C ATOM 725 O PRO A 49 4.969 6.216 8.624 1.00 72.32 O ATOM 726 CB PRO A 49 6.847 3.717 8.248 1.00 45.33 C ATOM 727 CG PRO A 49 7.548 4.520 7.192 1.00 53.23 C ATOM 728 CD PRO A 49 6.686 4.403 5.952 1.00 54.33 C ATOM 0 HA PRO A 49 4.729 3.037 8.204 1.00 14.51 H new ATOM 0 HB2 PRO A 49 7.102 4.069 9.247 1.00 45.33 H new ATOM 0 HB3 PRO A 49 7.130 2.666 8.199 1.00 45.33 H new ATOM 0 HG2 PRO A 49 7.656 5.561 7.498 1.00 53.23 H new ATOM 0 HG3 PRO A 49 8.552 4.136 7.009 1.00 53.23 H new ATOM 0 HD2 PRO A 49 6.745 5.302 5.338 1.00 54.33 H new ATOM 0 HD3 PRO A 49 6.999 3.568 5.325 1.00 54.33 H new ATOM 736 N LEU A 50 3.859 4.602 9.782 1.00 23.05 N ATOM 737 CA LEU A 50 3.167 5.491 10.738 1.00 31.45 C ATOM 738 C LEU A 50 3.965 5.607 12.059 1.00 41.22 C ATOM 739 O LEU A 50 5.176 5.338 12.075 1.00 74.25 O ATOM 740 CB LEU A 50 1.732 4.950 10.994 1.00 2.34 C ATOM 741 CG LEU A 50 0.772 4.882 9.767 1.00 11.40 C ATOM 742 CD1 LEU A 50 -0.632 4.418 10.203 1.00 35.31 C ATOM 743 CD2 LEU A 50 0.715 6.227 9.013 1.00 42.25 C ATOM 0 H LEU A 50 3.635 3.616 9.918 1.00 23.05 H new ATOM 0 HA LEU A 50 3.097 6.492 10.313 1.00 31.45 H new ATOM 0 HB2 LEU A 50 1.818 3.947 11.413 1.00 2.34 H new ATOM 0 HB3 LEU A 50 1.265 5.575 11.755 1.00 2.34 H new ATOM 0 HG LEU A 50 1.170 4.145 9.070 1.00 11.40 H new ATOM 0 HD11 LEU A 50 -1.288 4.377 9.333 1.00 35.31 H new ATOM 0 HD12 LEU A 50 -0.564 3.428 10.654 1.00 35.31 H new ATOM 0 HD13 LEU A 50 -1.038 5.121 10.930 1.00 35.31 H new ATOM 0 HD21 LEU A 50 0.036 6.140 8.165 1.00 42.25 H new ATOM 0 HD22 LEU A 50 0.357 7.006 9.686 1.00 42.25 H new ATOM 0 HD23 LEU A 50 1.711 6.486 8.655 1.00 42.25 H new