USER MOD reduce.3.24.130724 H: found=0, std=0, add=359, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 359 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: P 23 ASN : amide:sc= -0.0871 K(o=0.82,f=-2.3!) USER MOD Set 1.2: P 30 THR OG1 : rot 180:sc= 0.91 USER MOD Single : P 9 THR OG1 : rot 180:sc= 0.307 USER MOD Single : P 10 SER OG : rot 180:sc= 0 USER MOD Single : P 11 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : P 12 GLN : amide:sc= 1.42 K(o=1.4,f=-3.9!) USER MOD Single : P 14 GLN : amide:sc= 0.232 X(o=0.23,f=-0.24) USER MOD Single : P 19 THR OG1 : rot 160:sc= 0 USER MOD Single : P 21 GLN : amide:sc= 0.933 K(o=0.93,f=-0.053) USER MOD Single : P 24 HIS : no HD1:sc= -0.0449 X(o=-0.045,f=0) USER MOD Single : P 25 TYR OH : rot 180:sc= 0 USER MOD Single : P 28 MET CE :methyl -126:sc= 0 (180deg=-0.0325) USER MOD Single : P 29 SER OG : rot 180:sc= 0 USER MOD Single : P 38 THR OG1 : rot -96:sc= 0.89 USER MOD Single : P 39 ASN : amide:sc= 0.582 K(o=0.58,f=0) USER MOD Single : P 41 THR OG1 : rot 180:sc= 0 USER MOD Single : P 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : P 51 ASN : amide:sc= 1.03 K(o=1,f=0) USER MOD ----------------------------------------------------------------- ATOM 158 N PHE P 8 -2.779 5.310 10.219 1.00 0.00 N ATOM 159 CA PHE P 8 -2.373 5.621 8.842 1.00 0.00 C ATOM 160 C PHE P 8 -1.952 7.093 8.715 1.00 0.00 C ATOM 161 O PHE P 8 -2.387 7.942 9.500 1.00 0.00 O ATOM 162 CB PHE P 8 -3.519 5.322 7.867 1.00 0.00 C ATOM 163 CG PHE P 8 -3.964 3.873 7.771 1.00 0.00 C ATOM 164 CD1 PHE P 8 -4.847 3.334 8.727 1.00 0.00 C ATOM 165 CD2 PHE P 8 -3.547 3.079 6.686 1.00 0.00 C ATOM 166 CE1 PHE P 8 -5.305 2.011 8.603 1.00 0.00 C ATOM 167 CE2 PHE P 8 -4.019 1.760 6.553 1.00 0.00 C ATOM 168 CZ PHE P 8 -4.897 1.226 7.511 1.00 0.00 C ATOM 0 HA PHE P 8 -1.519 4.992 8.592 1.00 0.00 H new ATOM 0 HB2 PHE P 8 -4.380 5.925 8.156 1.00 0.00 H new ATOM 0 HB3 PHE P 8 -3.217 5.653 6.873 1.00 0.00 H new ATOM 0 HD1 PHE P 8 -5.174 3.940 9.559 1.00 0.00 H new ATOM 0 HD2 PHE P 8 -2.863 3.483 5.954 1.00 0.00 H new ATOM 0 HE1 PHE P 8 -5.970 1.598 9.347 1.00 0.00 H new ATOM 0 HE2 PHE P 8 -3.706 1.157 5.713 1.00 0.00 H new ATOM 0 HZ PHE P 8 -5.258 0.213 7.408 1.00 0.00 H new ATOM 178 N THR P 9 -1.138 7.410 7.706 1.00 0.00 N ATOM 179 CA THR P 9 -0.675 8.783 7.424 1.00 0.00 C ATOM 180 C THR P 9 -1.561 9.476 6.394 1.00 0.00 C ATOM 181 O THR P 9 -2.182 8.827 5.548 1.00 0.00 O ATOM 182 CB THR P 9 0.791 8.841 6.956 1.00 0.00 C ATOM 183 OG1 THR P 9 0.900 8.502 5.591 1.00 0.00 O ATOM 184 CG2 THR P 9 1.720 7.920 7.741 1.00 0.00 C ATOM 0 H THR P 9 -0.774 6.718 7.051 1.00 0.00 H new ATOM 0 HA THR P 9 -0.744 9.311 8.375 1.00 0.00 H new ATOM 0 HB THR P 9 1.102 9.871 7.130 1.00 0.00 H new ATOM 0 HG1 THR P 9 1.840 8.548 5.317 1.00 0.00 H new ATOM 0 HG21 THR P 9 2.736 8.014 7.356 1.00 0.00 H new ATOM 0 HG22 THR P 9 1.704 8.199 8.795 1.00 0.00 H new ATOM 0 HG23 THR P 9 1.385 6.888 7.634 1.00 0.00 H new ATOM 192 N SER P 10 -1.548 10.811 6.379 1.00 0.00 N ATOM 193 CA SER P 10 -2.238 11.615 5.359 1.00 0.00 C ATOM 194 C SER P 10 -1.697 11.417 3.932 1.00 0.00 C ATOM 195 O SER P 10 -2.297 11.922 2.985 1.00 0.00 O ATOM 196 CB SER P 10 -2.194 13.102 5.717 1.00 0.00 C ATOM 197 OG SER P 10 -2.542 13.317 7.080 1.00 0.00 O ATOM 0 H SER P 10 -1.057 11.370 7.076 1.00 0.00 H new ATOM 0 HA SER P 10 -3.267 11.256 5.359 1.00 0.00 H new ATOM 0 HB2 SER P 10 -1.195 13.494 5.529 1.00 0.00 H new ATOM 0 HB3 SER P 10 -2.879 13.654 5.073 1.00 0.00 H new ATOM 0 HG SER P 10 -2.504 14.276 7.280 1.00 0.00 H new ATOM 203 N GLN P 11 -0.593 10.679 3.754 1.00 0.00 N ATOM 204 CA GLN P 11 -0.105 10.228 2.448 1.00 0.00 C ATOM 205 C GLN P 11 -0.677 8.844 2.088 1.00 0.00 C ATOM 206 O GLN P 11 -1.168 8.655 0.975 1.00 0.00 O ATOM 207 CB GLN P 11 1.431 10.247 2.456 1.00 0.00 C ATOM 208 CG GLN P 11 2.009 10.095 1.043 1.00 0.00 C ATOM 209 CD GLN P 11 3.537 10.112 1.048 1.00 0.00 C ATOM 210 OE1 GLN P 11 4.199 9.081 1.024 1.00 0.00 O ATOM 211 NE2 GLN P 11 4.162 11.271 1.093 1.00 0.00 N ATOM 0 H GLN P 11 -0.005 10.374 4.529 1.00 0.00 H new ATOM 0 HA GLN P 11 -0.452 10.907 1.670 1.00 0.00 H new ATOM 0 HB2 GLN P 11 1.781 11.182 2.893 1.00 0.00 H new ATOM 0 HB3 GLN P 11 1.801 9.441 3.089 1.00 0.00 H new ATOM 0 HG2 GLN P 11 1.658 9.160 0.606 1.00 0.00 H new ATOM 0 HG3 GLN P 11 1.639 10.902 0.411 1.00 0.00 H new ATOM 0 HE21 GLN P 11 3.626 12.139 1.113 1.00 0.00 H new ATOM 0 HE22 GLN P 11 5.181 11.300 1.107 1.00 0.00 H new ATOM 220 N GLN P 12 -0.690 7.891 3.030 1.00 0.00 N ATOM 221 CA GLN P 12 -1.205 6.529 2.812 1.00 0.00 C ATOM 222 C GLN P 12 -2.701 6.540 2.483 1.00 0.00 C ATOM 223 O GLN P 12 -3.143 5.904 1.526 1.00 0.00 O ATOM 224 CB GLN P 12 -0.974 5.681 4.070 1.00 0.00 C ATOM 225 CG GLN P 12 0.508 5.389 4.309 1.00 0.00 C ATOM 226 CD GLN P 12 0.748 4.676 5.635 1.00 0.00 C ATOM 227 OE1 GLN P 12 0.041 4.851 6.619 1.00 0.00 O ATOM 228 NE2 GLN P 12 1.757 3.843 5.699 1.00 0.00 N ATOM 0 H GLN P 12 -0.340 8.044 3.976 1.00 0.00 H new ATOM 0 HA GLN P 12 -0.669 6.102 1.965 1.00 0.00 H new ATOM 0 HB2 GLN P 12 -1.384 6.201 4.936 1.00 0.00 H new ATOM 0 HB3 GLN P 12 -1.517 4.740 3.976 1.00 0.00 H new ATOM 0 HG2 GLN P 12 0.892 4.775 3.494 1.00 0.00 H new ATOM 0 HG3 GLN P 12 1.068 6.324 4.295 1.00 0.00 H new ATOM 0 HE21 GLN P 12 2.348 3.694 4.881 1.00 0.00 H new ATOM 0 HE22 GLN P 12 1.951 3.343 6.567 1.00 0.00 H new ATOM 237 N LEU P 13 -3.472 7.320 3.249 1.00 0.00 N ATOM 238 CA LEU P 13 -4.923 7.479 3.095 1.00 0.00 C ATOM 239 C LEU P 13 -5.325 7.967 1.695 1.00 0.00 C ATOM 240 O LEU P 13 -6.377 7.578 1.187 1.00 0.00 O ATOM 241 CB LEU P 13 -5.406 8.473 4.165 1.00 0.00 C ATOM 242 CG LEU P 13 -5.248 7.961 5.611 1.00 0.00 C ATOM 243 CD1 LEU P 13 -5.389 9.112 6.604 1.00 0.00 C ATOM 244 CD2 LEU P 13 -6.265 6.871 5.931 1.00 0.00 C ATOM 0 H LEU P 13 -3.092 7.875 4.016 1.00 0.00 H new ATOM 0 HA LEU P 13 -5.394 6.504 3.221 1.00 0.00 H new ATOM 0 HB2 LEU P 13 -4.851 9.405 4.058 1.00 0.00 H new ATOM 0 HB3 LEU P 13 -6.456 8.704 3.985 1.00 0.00 H new ATOM 0 HG LEU P 13 -4.250 7.531 5.701 1.00 0.00 H new ATOM 0 HD11 LEU P 13 -5.275 8.733 7.619 1.00 0.00 H new ATOM 0 HD12 LEU P 13 -4.620 9.859 6.407 1.00 0.00 H new ATOM 0 HD13 LEU P 13 -6.373 9.568 6.496 1.00 0.00 H new ATOM 0 HD21 LEU P 13 -6.125 6.533 6.958 1.00 0.00 H new ATOM 0 HD22 LEU P 13 -7.273 7.268 5.814 1.00 0.00 H new ATOM 0 HD23 LEU P 13 -6.125 6.031 5.250 1.00 0.00 H new ATOM 256 N GLN P 14 -4.480 8.780 1.054 1.00 0.00 N ATOM 257 CA GLN P 14 -4.730 9.292 -0.298 1.00 0.00 C ATOM 258 C GLN P 14 -4.500 8.236 -1.380 1.00 0.00 C ATOM 259 O GLN P 14 -5.281 8.156 -2.325 1.00 0.00 O ATOM 260 CB GLN P 14 -3.899 10.556 -0.561 1.00 0.00 C ATOM 261 CG GLN P 14 -4.317 11.719 0.348 1.00 0.00 C ATOM 262 CD GLN P 14 -5.801 12.059 0.212 1.00 0.00 C ATOM 263 OE1 GLN P 14 -6.267 12.558 -0.805 1.00 0.00 O ATOM 264 NE2 GLN P 14 -6.604 11.730 1.201 1.00 0.00 N ATOM 0 H GLN P 14 -3.601 9.103 1.459 1.00 0.00 H new ATOM 0 HA GLN P 14 -5.786 9.557 -0.350 1.00 0.00 H new ATOM 0 HB2 GLN P 14 -2.843 10.335 -0.404 1.00 0.00 H new ATOM 0 HB3 GLN P 14 -4.011 10.853 -1.604 1.00 0.00 H new ATOM 0 HG2 GLN P 14 -4.099 11.463 1.385 1.00 0.00 H new ATOM 0 HG3 GLN P 14 -3.721 12.599 0.105 1.00 0.00 H new ATOM 0 HE21 GLN P 14 -6.223 11.314 2.051 1.00 0.00 H new ATOM 0 HE22 GLN P 14 -7.608 11.891 1.118 1.00 0.00 H new ATOM 273 N GLU P 15 -3.492 7.375 -1.226 1.00 0.00 N ATOM 274 CA GLU P 15 -3.281 6.246 -2.145 1.00 0.00 C ATOM 275 C GLU P 15 -4.370 5.174 -1.991 1.00 0.00 C ATOM 276 O GLU P 15 -4.804 4.584 -2.983 1.00 0.00 O ATOM 277 CB GLU P 15 -1.878 5.647 -1.963 1.00 0.00 C ATOM 278 CG GLU P 15 -0.739 6.675 -2.080 1.00 0.00 C ATOM 279 CD GLU P 15 -0.794 7.546 -3.357 1.00 0.00 C ATOM 280 OE1 GLU P 15 -1.156 7.041 -4.447 1.00 0.00 O ATOM 281 OE2 GLU P 15 -0.448 8.750 -3.282 1.00 0.00 O ATOM 0 H GLU P 15 -2.806 7.435 -0.473 1.00 0.00 H new ATOM 0 HA GLU P 15 -3.354 6.632 -3.162 1.00 0.00 H new ATOM 0 HB2 GLU P 15 -1.823 5.168 -0.985 1.00 0.00 H new ATOM 0 HB3 GLU P 15 -1.728 4.867 -2.709 1.00 0.00 H new ATOM 0 HG2 GLU P 15 -0.764 7.328 -1.208 1.00 0.00 H new ATOM 0 HG3 GLU P 15 0.214 6.147 -2.055 1.00 0.00 H new ATOM 288 N LEU P 16 -4.875 4.983 -0.767 1.00 0.00 N ATOM 289 CA LEU P 16 -5.996 4.094 -0.465 1.00 0.00 C ATOM 290 C LEU P 16 -7.308 4.605 -1.081 1.00 0.00 C ATOM 291 O LEU P 16 -7.953 3.867 -1.825 1.00 0.00 O ATOM 292 CB LEU P 16 -6.093 3.938 1.059 1.00 0.00 C ATOM 293 CG LEU P 16 -4.962 3.080 1.655 1.00 0.00 C ATOM 294 CD1 LEU P 16 -4.787 3.384 3.138 1.00 0.00 C ATOM 295 CD2 LEU P 16 -5.260 1.590 1.492 1.00 0.00 C ATOM 0 H LEU P 16 -4.505 5.455 0.058 1.00 0.00 H new ATOM 0 HA LEU P 16 -5.821 3.116 -0.914 1.00 0.00 H new ATOM 0 HB2 LEU P 16 -6.073 4.925 1.521 1.00 0.00 H new ATOM 0 HB3 LEU P 16 -7.053 3.488 1.311 1.00 0.00 H new ATOM 0 HG LEU P 16 -4.047 3.325 1.116 1.00 0.00 H new ATOM 0 HD11 LEU P 16 -3.984 2.769 3.543 1.00 0.00 H new ATOM 0 HD12 LEU P 16 -4.538 4.437 3.267 1.00 0.00 H new ATOM 0 HD13 LEU P 16 -5.714 3.164 3.666 1.00 0.00 H new ATOM 0 HD21 LEU P 16 -4.445 1.007 1.921 1.00 0.00 H new ATOM 0 HD22 LEU P 16 -6.190 1.347 2.005 1.00 0.00 H new ATOM 0 HD23 LEU P 16 -5.357 1.352 0.433 1.00 0.00 H new ATOM 307 N GLU P 17 -7.686 5.872 -0.864 1.00 0.00 N ATOM 308 CA GLU P 17 -8.919 6.410 -1.466 1.00 0.00 C ATOM 309 C GLU P 17 -8.834 6.602 -2.989 1.00 0.00 C ATOM 310 O GLU P 17 -9.869 6.557 -3.656 1.00 0.00 O ATOM 311 CB GLU P 17 -9.448 7.662 -0.738 1.00 0.00 C ATOM 312 CG GLU P 17 -8.774 8.991 -1.104 1.00 0.00 C ATOM 313 CD GLU P 17 -9.547 10.186 -0.508 1.00 0.00 C ATOM 314 OE1 GLU P 17 -10.564 10.609 -1.110 1.00 0.00 O ATOM 315 OE2 GLU P 17 -9.148 10.718 0.556 1.00 0.00 O ATOM 0 H GLU P 17 -7.168 6.535 -0.287 1.00 0.00 H new ATOM 0 HA GLU P 17 -9.667 5.631 -1.316 1.00 0.00 H new ATOM 0 HB2 GLU P 17 -10.515 7.751 -0.941 1.00 0.00 H new ATOM 0 HB3 GLU P 17 -9.339 7.506 0.335 1.00 0.00 H new ATOM 0 HG2 GLU P 17 -7.748 8.996 -0.735 1.00 0.00 H new ATOM 0 HG3 GLU P 17 -8.723 9.091 -2.188 1.00 0.00 H new ATOM 322 N ALA P 18 -7.631 6.754 -3.557 1.00 0.00 N ATOM 323 CA ALA P 18 -7.424 6.804 -5.005 1.00 0.00 C ATOM 324 C ALA P 18 -7.531 5.413 -5.656 1.00 0.00 C ATOM 325 O ALA P 18 -8.264 5.246 -6.633 1.00 0.00 O ATOM 326 CB ALA P 18 -6.074 7.466 -5.305 1.00 0.00 C ATOM 0 H ALA P 18 -6.770 6.846 -3.019 1.00 0.00 H new ATOM 0 HA ALA P 18 -8.219 7.405 -5.446 1.00 0.00 H new ATOM 0 HB1 ALA P 18 -5.919 7.504 -6.383 1.00 0.00 H new ATOM 0 HB2 ALA P 18 -6.068 8.479 -4.902 1.00 0.00 H new ATOM 0 HB3 ALA P 18 -5.274 6.887 -4.843 1.00 0.00 H new ATOM 332 N THR P 19 -6.867 4.389 -5.104 1.00 0.00 N ATOM 333 CA THR P 19 -6.930 3.023 -5.660 1.00 0.00 C ATOM 334 C THR P 19 -8.317 2.386 -5.473 1.00 0.00 C ATOM 335 O THR P 19 -8.779 1.632 -6.329 1.00 0.00 O ATOM 336 CB THR P 19 -5.783 2.152 -5.118 1.00 0.00 C ATOM 337 OG1 THR P 19 -5.505 1.119 -6.040 1.00 0.00 O ATOM 338 CG2 THR P 19 -6.065 1.499 -3.766 1.00 0.00 C ATOM 0 H THR P 19 -6.280 4.476 -4.274 1.00 0.00 H new ATOM 0 HA THR P 19 -6.786 3.093 -6.738 1.00 0.00 H new ATOM 0 HB THR P 19 -4.942 2.832 -4.980 1.00 0.00 H new ATOM 0 HG1 THR P 19 -4.604 0.769 -5.877 1.00 0.00 H new ATOM 0 HG21 THR P 19 -5.203 0.905 -3.462 1.00 0.00 H new ATOM 0 HG22 THR P 19 -6.254 2.272 -3.021 1.00 0.00 H new ATOM 0 HG23 THR P 19 -6.940 0.854 -3.849 1.00 0.00 H new ATOM 346 N PHE P 20 -9.051 2.798 -4.432 1.00 0.00 N ATOM 347 CA PHE P 20 -10.463 2.464 -4.192 1.00 0.00 C ATOM 348 C PHE P 20 -11.381 2.874 -5.357 1.00 0.00 C ATOM 349 O PHE P 20 -12.382 2.202 -5.605 1.00 0.00 O ATOM 350 CB PHE P 20 -10.897 3.123 -2.869 1.00 0.00 C ATOM 351 CG PHE P 20 -12.374 3.074 -2.500 1.00 0.00 C ATOM 352 CD1 PHE P 20 -13.077 1.852 -2.474 1.00 0.00 C ATOM 353 CD2 PHE P 20 -13.047 4.260 -2.141 1.00 0.00 C ATOM 354 CE1 PHE P 20 -14.435 1.818 -2.110 1.00 0.00 C ATOM 355 CE2 PHE P 20 -14.408 4.227 -1.784 1.00 0.00 C ATOM 356 CZ PHE P 20 -15.103 3.007 -1.767 1.00 0.00 C ATOM 0 H PHE P 20 -8.663 3.397 -3.704 1.00 0.00 H new ATOM 0 HA PHE P 20 -10.559 1.381 -4.120 1.00 0.00 H new ATOM 0 HB2 PHE P 20 -10.335 2.654 -2.061 1.00 0.00 H new ATOM 0 HB3 PHE P 20 -10.595 4.170 -2.902 1.00 0.00 H new ATOM 0 HD1 PHE P 20 -12.569 0.936 -2.735 1.00 0.00 H new ATOM 0 HD2 PHE P 20 -12.515 5.200 -2.140 1.00 0.00 H new ATOM 0 HE1 PHE P 20 -14.966 0.877 -2.094 1.00 0.00 H new ATOM 0 HE2 PHE P 20 -14.919 5.142 -1.523 1.00 0.00 H new ATOM 0 HZ PHE P 20 -16.147 2.982 -1.491 1.00 0.00 H new ATOM 366 N GLN P 21 -11.032 3.918 -6.124 1.00 0.00 N ATOM 367 CA GLN P 21 -11.836 4.349 -7.275 1.00 0.00 C ATOM 368 C GLN P 21 -11.755 3.377 -8.463 1.00 0.00 C ATOM 369 O GLN P 21 -12.765 3.132 -9.129 1.00 0.00 O ATOM 370 CB GLN P 21 -11.422 5.754 -7.747 1.00 0.00 C ATOM 371 CG GLN P 21 -11.443 6.857 -6.681 1.00 0.00 C ATOM 372 CD GLN P 21 -12.713 6.869 -5.834 1.00 0.00 C ATOM 373 OE1 GLN P 21 -13.831 6.939 -6.326 1.00 0.00 O ATOM 374 NE2 GLN P 21 -12.584 6.785 -4.530 1.00 0.00 N ATOM 0 H GLN P 21 -10.196 4.480 -5.966 1.00 0.00 H new ATOM 0 HA GLN P 21 -12.868 4.364 -6.924 1.00 0.00 H new ATOM 0 HB2 GLN P 21 -10.415 5.695 -8.159 1.00 0.00 H new ATOM 0 HB3 GLN P 21 -12.083 6.051 -8.561 1.00 0.00 H new ATOM 0 HG2 GLN P 21 -10.581 6.733 -6.025 1.00 0.00 H new ATOM 0 HG3 GLN P 21 -11.334 7.825 -7.170 1.00 0.00 H new ATOM 0 HE21 GLN P 21 -11.655 6.726 -4.112 1.00 0.00 H new ATOM 0 HE22 GLN P 21 -13.412 6.778 -3.935 1.00 0.00 H new ATOM 383 N ARG P 22 -10.564 2.817 -8.724 1.00 0.00 N ATOM 384 CA ARG P 22 -10.316 1.856 -9.819 1.00 0.00 C ATOM 385 C ARG P 22 -10.529 0.394 -9.416 1.00 0.00 C ATOM 386 O ARG P 22 -10.800 -0.443 -10.278 1.00 0.00 O ATOM 387 CB ARG P 22 -8.925 2.081 -10.437 1.00 0.00 C ATOM 388 CG ARG P 22 -7.750 1.883 -9.463 1.00 0.00 C ATOM 389 CD ARG P 22 -6.384 2.101 -10.127 1.00 0.00 C ATOM 390 NE ARG P 22 -6.084 1.072 -11.147 1.00 0.00 N ATOM 391 CZ ARG P 22 -6.066 1.213 -12.462 1.00 0.00 C ATOM 392 NH1 ARG P 22 -6.338 2.344 -13.051 1.00 0.00 N ATOM 393 NH2 ARG P 22 -5.773 0.200 -13.226 1.00 0.00 N ATOM 0 H ARG P 22 -9.730 3.020 -8.173 1.00 0.00 H new ATOM 0 HA ARG P 22 -11.070 2.056 -10.580 1.00 0.00 H new ATOM 0 HB2 ARG P 22 -8.801 1.399 -11.278 1.00 0.00 H new ATOM 0 HB3 ARG P 22 -8.880 3.093 -10.838 1.00 0.00 H new ATOM 0 HG2 ARG P 22 -7.857 2.574 -8.627 1.00 0.00 H new ATOM 0 HG3 ARG P 22 -7.792 0.875 -9.051 1.00 0.00 H new ATOM 0 HD2 ARG P 22 -6.362 3.087 -10.591 1.00 0.00 H new ATOM 0 HD3 ARG P 22 -5.606 2.090 -9.364 1.00 0.00 H new ATOM 0 HE ARG P 22 -5.864 0.141 -10.793 1.00 0.00 H new ATOM 0 HH11 ARG P 22 -6.576 3.165 -12.494 1.00 0.00 H new ATOM 0 HH12 ARG P 22 -6.312 2.408 -14.069 1.00 0.00 H new ATOM 0 HH21 ARG P 22 -5.556 -0.706 -12.811 1.00 0.00 H new ATOM 0 HH22 ARG P 22 -5.760 0.313 -14.240 1.00 0.00 H new ATOM 407 N ASN P 23 -10.428 0.092 -8.122 1.00 0.00 N ATOM 408 CA ASN P 23 -10.618 -1.239 -7.554 1.00 0.00 C ATOM 409 C ASN P 23 -11.414 -1.131 -6.246 1.00 0.00 C ATOM 410 O ASN P 23 -10.864 -0.775 -5.206 1.00 0.00 O ATOM 411 CB ASN P 23 -9.238 -1.892 -7.346 1.00 0.00 C ATOM 412 CG ASN P 23 -9.342 -3.364 -6.972 1.00 0.00 C ATOM 413 OD1 ASN P 23 -10.400 -3.893 -6.658 1.00 0.00 O ATOM 414 ND2 ASN P 23 -8.241 -4.077 -7.017 1.00 0.00 N ATOM 0 H ASN P 23 -10.204 0.794 -7.417 1.00 0.00 H new ATOM 0 HA ASN P 23 -11.192 -1.871 -8.231 1.00 0.00 H new ATOM 0 HB2 ASN P 23 -8.651 -1.793 -8.259 1.00 0.00 H new ATOM 0 HB3 ASN P 23 -8.701 -1.358 -6.562 1.00 0.00 H new ATOM 0 HD21 ASN P 23 -8.268 -5.071 -6.790 1.00 0.00 H new ATOM 0 HD22 ASN P 23 -7.359 -3.637 -7.279 1.00 0.00 H new ATOM 421 N HIS P 24 -12.711 -1.440 -6.291 1.00 0.00 N ATOM 422 CA HIS P 24 -13.613 -1.310 -5.137 1.00 0.00 C ATOM 423 C HIS P 24 -13.493 -2.486 -4.148 1.00 0.00 C ATOM 424 O HIS P 24 -14.022 -2.407 -3.037 1.00 0.00 O ATOM 425 CB HIS P 24 -15.060 -1.141 -5.639 1.00 0.00 C ATOM 426 CG HIS P 24 -15.387 0.208 -6.246 1.00 0.00 C ATOM 427 ND1 HIS P 24 -16.462 1.018 -5.863 1.00 0.00 N ATOM 428 CD2 HIS P 24 -14.728 0.824 -7.275 1.00 0.00 C ATOM 429 CE1 HIS P 24 -16.417 2.100 -6.658 1.00 0.00 C ATOM 430 NE2 HIS P 24 -15.384 2.010 -7.513 1.00 0.00 N ATOM 0 H HIS P 24 -13.171 -1.790 -7.132 1.00 0.00 H new ATOM 0 HA HIS P 24 -13.317 -0.423 -4.576 1.00 0.00 H new ATOM 0 HB2 HIS P 24 -15.260 -1.912 -6.382 1.00 0.00 H new ATOM 0 HB3 HIS P 24 -15.739 -1.318 -4.805 1.00 0.00 H new ATOM 0 HD2 HIS P 24 -13.860 0.451 -7.799 1.00 0.00 H new ATOM 0 HE1 HIS P 24 -17.112 2.925 -6.616 1.00 0.00 H new ATOM 0 HE2 HIS P 24 -15.130 2.702 -8.218 1.00 0.00 H new ATOM 438 N TYR P 25 -12.818 -3.575 -4.539 1.00 0.00 N ATOM 439 CA TYR P 25 -12.728 -4.831 -3.782 1.00 0.00 C ATOM 440 C TYR P 25 -11.394 -5.577 -4.047 1.00 0.00 C ATOM 441 O TYR P 25 -11.391 -6.669 -4.626 1.00 0.00 O ATOM 442 CB TYR P 25 -13.990 -5.687 -4.043 1.00 0.00 C ATOM 443 CG TYR P 25 -14.491 -5.752 -5.483 1.00 0.00 C ATOM 444 CD1 TYR P 25 -14.018 -6.740 -6.371 1.00 0.00 C ATOM 445 CD2 TYR P 25 -15.457 -4.826 -5.926 1.00 0.00 C ATOM 446 CE1 TYR P 25 -14.482 -6.780 -7.701 1.00 0.00 C ATOM 447 CE2 TYR P 25 -15.924 -4.861 -7.255 1.00 0.00 C ATOM 448 CZ TYR P 25 -15.433 -5.838 -8.148 1.00 0.00 C ATOM 449 OH TYR P 25 -15.876 -5.885 -9.436 1.00 0.00 O ATOM 0 H TYR P 25 -12.303 -3.607 -5.419 1.00 0.00 H new ATOM 0 HA TYR P 25 -12.707 -4.607 -2.715 1.00 0.00 H new ATOM 0 HB2 TYR P 25 -13.786 -6.704 -3.708 1.00 0.00 H new ATOM 0 HB3 TYR P 25 -14.797 -5.302 -3.420 1.00 0.00 H new ATOM 0 HD1 TYR P 25 -13.297 -7.469 -6.031 1.00 0.00 H new ATOM 0 HD2 TYR P 25 -15.842 -4.084 -5.242 1.00 0.00 H new ATOM 0 HE1 TYR P 25 -14.109 -7.533 -8.380 1.00 0.00 H new ATOM 0 HE2 TYR P 25 -16.656 -4.141 -7.590 1.00 0.00 H new ATOM 0 HH TYR P 25 -16.529 -5.169 -9.584 1.00 0.00 H new ATOM 459 N PRO P 26 -10.238 -5.011 -3.641 1.00 0.00 N ATOM 460 CA PRO P 26 -8.929 -5.626 -3.858 1.00 0.00 C ATOM 461 C PRO P 26 -8.754 -6.940 -3.077 1.00 0.00 C ATOM 462 O PRO P 26 -9.330 -7.154 -2.007 1.00 0.00 O ATOM 463 CB PRO P 26 -7.901 -4.564 -3.466 1.00 0.00 C ATOM 464 CG PRO P 26 -8.641 -3.763 -2.399 1.00 0.00 C ATOM 465 CD PRO P 26 -10.078 -3.757 -2.920 1.00 0.00 C ATOM 0 HA PRO P 26 -8.805 -5.924 -4.899 1.00 0.00 H new ATOM 0 HB2 PRO P 26 -6.986 -5.010 -3.076 1.00 0.00 H new ATOM 0 HB3 PRO P 26 -7.616 -3.942 -4.315 1.00 0.00 H new ATOM 0 HG2 PRO P 26 -8.568 -4.232 -1.418 1.00 0.00 H new ATOM 0 HG3 PRO P 26 -8.242 -2.754 -2.301 1.00 0.00 H new ATOM 0 HD2 PRO P 26 -10.792 -3.683 -2.100 1.00 0.00 H new ATOM 0 HD3 PRO P 26 -10.254 -2.903 -3.574 1.00 0.00 H new ATOM 473 N ASP P 27 -7.910 -7.810 -3.624 1.00 0.00 N ATOM 474 CA ASP P 27 -7.671 -9.200 -3.203 1.00 0.00 C ATOM 475 C ASP P 27 -6.245 -9.366 -2.652 1.00 0.00 C ATOM 476 O ASP P 27 -5.462 -8.422 -2.682 1.00 0.00 O ATOM 477 CB ASP P 27 -7.940 -10.120 -4.409 1.00 0.00 C ATOM 478 CG ASP P 27 -7.998 -11.622 -4.072 1.00 0.00 C ATOM 479 OD1 ASP P 27 -8.220 -11.981 -2.892 1.00 0.00 O ATOM 480 OD2 ASP P 27 -7.802 -12.448 -4.996 1.00 0.00 O ATOM 0 H ASP P 27 -7.334 -7.553 -4.426 1.00 0.00 H new ATOM 0 HA ASP P 27 -8.345 -9.473 -2.391 1.00 0.00 H new ATOM 0 HB2 ASP P 27 -8.884 -9.828 -4.868 1.00 0.00 H new ATOM 0 HB3 ASP P 27 -7.160 -9.958 -5.153 1.00 0.00 H new ATOM 485 N MET P 28 -5.857 -10.555 -2.186 1.00 0.00 N ATOM 486 CA MET P 28 -4.520 -10.810 -1.620 1.00 0.00 C ATOM 487 C MET P 28 -3.352 -10.371 -2.527 1.00 0.00 C ATOM 488 O MET P 28 -2.274 -10.054 -2.028 1.00 0.00 O ATOM 489 CB MET P 28 -4.367 -12.298 -1.263 1.00 0.00 C ATOM 490 CG MET P 28 -4.384 -13.229 -2.488 1.00 0.00 C ATOM 491 SD MET P 28 -3.789 -14.912 -2.177 1.00 0.00 S ATOM 492 CE MET P 28 -2.002 -14.575 -2.162 1.00 0.00 C ATOM 0 H MET P 28 -6.462 -11.377 -2.188 1.00 0.00 H new ATOM 0 HA MET P 28 -4.459 -10.192 -0.724 1.00 0.00 H new ATOM 0 HB2 MET P 28 -3.431 -12.439 -0.722 1.00 0.00 H new ATOM 0 HB3 MET P 28 -5.172 -12.586 -0.587 1.00 0.00 H new ATOM 0 HG2 MET P 28 -5.404 -13.285 -2.869 1.00 0.00 H new ATOM 0 HG3 MET P 28 -3.774 -12.783 -3.273 1.00 0.00 H new ATOM 0 HE1 MET P 28 -1.502 -15.232 -2.874 1.00 0.00 H new ATOM 0 HE2 MET P 28 -1.825 -13.536 -2.441 1.00 0.00 H new ATOM 0 HE3 MET P 28 -1.606 -14.755 -1.162 1.00 0.00 H new ATOM 502 N SER P 29 -3.559 -10.332 -3.850 1.00 0.00 N ATOM 503 CA SER P 29 -2.556 -9.877 -4.821 1.00 0.00 C ATOM 504 C SER P 29 -2.581 -8.350 -4.995 1.00 0.00 C ATOM 505 O SER P 29 -1.543 -7.689 -4.912 1.00 0.00 O ATOM 506 CB SER P 29 -2.774 -10.595 -6.158 1.00 0.00 C ATOM 507 OG SER P 29 -1.739 -10.279 -7.071 1.00 0.00 O ATOM 0 H SER P 29 -4.438 -10.619 -4.281 1.00 0.00 H new ATOM 0 HA SER P 29 -1.567 -10.130 -4.440 1.00 0.00 H new ATOM 0 HB2 SER P 29 -2.807 -11.672 -5.997 1.00 0.00 H new ATOM 0 HB3 SER P 29 -3.737 -10.306 -6.579 1.00 0.00 H new ATOM 0 HG SER P 29 -1.895 -10.748 -7.917 1.00 0.00 H new ATOM 513 N THR P 30 -3.768 -7.757 -5.173 1.00 0.00 N ATOM 514 CA THR P 30 -3.934 -6.309 -5.399 1.00 0.00 C ATOM 515 C THR P 30 -3.772 -5.473 -4.129 1.00 0.00 C ATOM 516 O THR P 30 -3.184 -4.398 -4.188 1.00 0.00 O ATOM 517 CB THR P 30 -5.259 -5.970 -6.102 1.00 0.00 C ATOM 518 OG1 THR P 30 -6.284 -6.886 -5.790 1.00 0.00 O ATOM 519 CG2 THR P 30 -5.101 -5.998 -7.620 1.00 0.00 C ATOM 0 H THR P 30 -4.650 -8.270 -5.165 1.00 0.00 H new ATOM 0 HA THR P 30 -3.117 -6.037 -6.068 1.00 0.00 H new ATOM 0 HB THR P 30 -5.526 -4.974 -5.748 1.00 0.00 H new ATOM 0 HG1 THR P 30 -7.106 -6.629 -6.258 1.00 0.00 H new ATOM 0 HG21 THR P 30 -6.054 -5.754 -8.090 1.00 0.00 H new ATOM 0 HG22 THR P 30 -4.351 -5.267 -7.921 1.00 0.00 H new ATOM 0 HG23 THR P 30 -4.785 -6.993 -7.935 1.00 0.00 H new ATOM 527 N ARG P 31 -4.195 -5.967 -2.960 1.00 0.00 N ATOM 528 CA ARG P 31 -3.923 -5.344 -1.652 1.00 0.00 C ATOM 529 C ARG P 31 -2.425 -5.229 -1.373 1.00 0.00 C ATOM 530 O ARG P 31 -1.958 -4.164 -0.981 1.00 0.00 O ATOM 531 CB ARG P 31 -4.598 -6.147 -0.529 1.00 0.00 C ATOM 532 CG ARG P 31 -6.128 -6.013 -0.543 1.00 0.00 C ATOM 533 CD ARG P 31 -6.784 -6.591 0.712 1.00 0.00 C ATOM 534 NE ARG P 31 -6.551 -8.037 0.874 1.00 0.00 N ATOM 535 CZ ARG P 31 -7.393 -9.033 0.680 1.00 0.00 C ATOM 536 NH1 ARG P 31 -8.571 -8.893 0.146 1.00 0.00 N ATOM 537 NH2 ARG P 31 -7.021 -10.222 1.040 1.00 0.00 N ATOM 0 H ARG P 31 -4.744 -6.824 -2.891 1.00 0.00 H new ATOM 0 HA ARG P 31 -4.336 -4.336 -1.682 1.00 0.00 H new ATOM 0 HB2 ARG P 31 -4.328 -7.199 -0.627 1.00 0.00 H new ATOM 0 HB3 ARG P 31 -4.216 -5.809 0.434 1.00 0.00 H new ATOM 0 HG2 ARG P 31 -6.395 -4.960 -0.635 1.00 0.00 H new ATOM 0 HG3 ARG P 31 -6.525 -6.521 -1.422 1.00 0.00 H new ATOM 0 HD2 ARG P 31 -6.402 -6.067 1.588 1.00 0.00 H new ATOM 0 HD3 ARG P 31 -7.857 -6.404 0.672 1.00 0.00 H new ATOM 0 HE ARG P 31 -5.614 -8.303 1.176 1.00 0.00 H new ATOM 0 HH11 ARG P 31 -8.890 -7.971 -0.150 1.00 0.00 H new ATOM 0 HH12 ARG P 31 -9.175 -9.706 0.023 1.00 0.00 H new ATOM 0 HH21 ARG P 31 -6.102 -10.364 1.459 1.00 0.00 H new ATOM 0 HH22 ARG P 31 -7.648 -11.015 0.904 1.00 0.00 H new ATOM 551 N GLU P 32 -1.657 -6.289 -1.622 1.00 0.00 N ATOM 552 CA GLU P 32 -0.190 -6.234 -1.553 1.00 0.00 C ATOM 553 C GLU P 32 0.375 -5.221 -2.558 1.00 0.00 C ATOM 554 O GLU P 32 1.221 -4.407 -2.199 1.00 0.00 O ATOM 555 CB GLU P 32 0.435 -7.615 -1.819 1.00 0.00 C ATOM 556 CG GLU P 32 0.290 -8.571 -0.629 1.00 0.00 C ATOM 557 CD GLU P 32 0.971 -9.944 -0.841 1.00 0.00 C ATOM 558 OE1 GLU P 32 1.575 -10.207 -1.911 1.00 0.00 O ATOM 559 OE2 GLU P 32 0.938 -10.777 0.099 1.00 0.00 O ATOM 0 H GLU P 32 -2.027 -7.205 -1.876 1.00 0.00 H new ATOM 0 HA GLU P 32 0.069 -5.917 -0.543 1.00 0.00 H new ATOM 0 HB2 GLU P 32 -0.036 -8.059 -2.696 1.00 0.00 H new ATOM 0 HB3 GLU P 32 1.492 -7.491 -2.053 1.00 0.00 H new ATOM 0 HG2 GLU P 32 0.714 -8.099 0.257 1.00 0.00 H new ATOM 0 HG3 GLU P 32 -0.770 -8.729 -0.430 1.00 0.00 H new ATOM 566 N GLU P 33 -0.131 -5.213 -3.795 1.00 0.00 N ATOM 567 CA GLU P 33 0.349 -4.323 -4.863 1.00 0.00 C ATOM 568 C GLU P 33 0.259 -2.826 -4.510 1.00 0.00 C ATOM 569 O GLU P 33 1.128 -2.072 -4.944 1.00 0.00 O ATOM 570 CB GLU P 33 -0.393 -4.639 -6.174 1.00 0.00 C ATOM 571 CG GLU P 33 0.068 -3.774 -7.354 1.00 0.00 C ATOM 572 CD GLU P 33 -0.470 -4.321 -8.690 1.00 0.00 C ATOM 573 OE1 GLU P 33 -1.621 -3.991 -9.069 1.00 0.00 O ATOM 574 OE2 GLU P 33 0.259 -5.076 -9.380 1.00 0.00 O ATOM 0 H GLU P 33 -0.891 -5.827 -4.088 1.00 0.00 H new ATOM 0 HA GLU P 33 1.413 -4.521 -4.990 1.00 0.00 H new ATOM 0 HB2 GLU P 33 -0.245 -5.690 -6.423 1.00 0.00 H new ATOM 0 HB3 GLU P 33 -1.463 -4.495 -6.022 1.00 0.00 H new ATOM 0 HG2 GLU P 33 -0.275 -2.749 -7.213 1.00 0.00 H new ATOM 0 HG3 GLU P 33 1.157 -3.744 -7.383 1.00 0.00 H new ATOM 581 N ILE P 34 -0.716 -2.386 -3.701 1.00 0.00 N ATOM 582 CA ILE P 34 -0.776 -0.995 -3.198 1.00 0.00 C ATOM 583 C ILE P 34 0.042 -0.811 -1.908 1.00 0.00 C ATOM 584 O ILE P 34 0.622 0.253 -1.688 1.00 0.00 O ATOM 585 CB ILE P 34 -2.233 -0.462 -3.093 1.00 0.00 C ATOM 586 CG1 ILE P 34 -2.958 -0.759 -1.764 1.00 0.00 C ATOM 587 CG2 ILE P 34 -3.101 -0.976 -4.257 1.00 0.00 C ATOM 588 CD1 ILE P 34 -2.760 0.329 -0.698 1.00 0.00 C ATOM 0 H ILE P 34 -1.482 -2.975 -3.376 1.00 0.00 H new ATOM 0 HA ILE P 34 -0.294 -0.365 -3.946 1.00 0.00 H new ATOM 0 HB ILE P 34 -2.113 0.620 -3.141 1.00 0.00 H new ATOM 0 HG12 ILE P 34 -4.024 -0.874 -1.959 1.00 0.00 H new ATOM 0 HG13 ILE P 34 -2.601 -1.711 -1.370 1.00 0.00 H new ATOM 0 HG21 ILE P 34 -4.114 -0.586 -4.155 1.00 0.00 H new ATOM 0 HG22 ILE P 34 -2.676 -0.641 -5.203 1.00 0.00 H new ATOM 0 HG23 ILE P 34 -3.128 -2.065 -4.237 1.00 0.00 H new ATOM 0 HD11 ILE P 34 -3.298 0.052 0.209 1.00 0.00 H new ATOM 0 HD12 ILE P 34 -1.698 0.429 -0.473 1.00 0.00 H new ATOM 0 HD13 ILE P 34 -3.143 1.279 -1.072 1.00 0.00 H new ATOM 600 N ALA P 35 0.132 -1.842 -1.061 1.00 0.00 N ATOM 601 CA ALA P 35 0.822 -1.796 0.232 1.00 0.00 C ATOM 602 C ALA P 35 2.355 -1.693 0.092 1.00 0.00 C ATOM 603 O ALA P 35 3.040 -1.094 0.927 1.00 0.00 O ATOM 604 CB ALA P 35 0.428 -3.054 1.016 1.00 0.00 C ATOM 0 H ALA P 35 -0.283 -2.752 -1.260 1.00 0.00 H new ATOM 0 HA ALA P 35 0.516 -0.894 0.762 1.00 0.00 H new ATOM 0 HB1 ALA P 35 0.926 -3.050 1.985 1.00 0.00 H new ATOM 0 HB2 ALA P 35 -0.652 -3.068 1.163 1.00 0.00 H new ATOM 0 HB3 ALA P 35 0.729 -3.940 0.457 1.00 0.00 H new ATOM 610 N VAL P 36 2.876 -2.261 -0.998 1.00 0.00 N ATOM 611 CA VAL P 36 4.298 -2.460 -1.318 1.00 0.00 C ATOM 612 C VAL P 36 5.106 -1.160 -1.394 1.00 0.00 C ATOM 613 O VAL P 36 6.283 -1.151 -1.028 1.00 0.00 O ATOM 614 CB VAL P 36 4.361 -3.281 -2.631 1.00 0.00 C ATOM 615 CG1 VAL P 36 5.545 -3.005 -3.560 1.00 0.00 C ATOM 616 CG2 VAL P 36 4.355 -4.779 -2.303 1.00 0.00 C ATOM 0 H VAL P 36 2.273 -2.622 -1.737 1.00 0.00 H new ATOM 0 HA VAL P 36 4.776 -3.004 -0.504 1.00 0.00 H new ATOM 0 HB VAL P 36 3.477 -2.958 -3.181 1.00 0.00 H new ATOM 0 HG11 VAL P 36 5.472 -3.642 -4.441 1.00 0.00 H new ATOM 0 HG12 VAL P 36 5.531 -1.959 -3.867 1.00 0.00 H new ATOM 0 HG13 VAL P 36 6.476 -3.217 -3.035 1.00 0.00 H new ATOM 0 HG21 VAL P 36 4.399 -5.354 -3.228 1.00 0.00 H new ATOM 0 HG22 VAL P 36 5.220 -5.019 -1.684 1.00 0.00 H new ATOM 0 HG23 VAL P 36 3.442 -5.030 -1.763 1.00 0.00 H new ATOM 626 N TRP P 37 4.485 -0.058 -1.822 1.00 0.00 N ATOM 627 CA TRP P 37 5.118 1.263 -1.970 1.00 0.00 C ATOM 628 C TRP P 37 4.535 2.330 -1.029 1.00 0.00 C ATOM 629 O TRP P 37 4.896 3.505 -1.116 1.00 0.00 O ATOM 630 CB TRP P 37 5.096 1.684 -3.446 1.00 0.00 C ATOM 631 CG TRP P 37 3.782 1.514 -4.137 1.00 0.00 C ATOM 632 CD1 TRP P 37 3.340 0.363 -4.683 1.00 0.00 C ATOM 633 CD2 TRP P 37 2.710 2.483 -4.329 1.00 0.00 C ATOM 634 NE1 TRP P 37 2.057 0.533 -5.146 1.00 0.00 N ATOM 635 CE2 TRP P 37 1.608 1.822 -4.951 1.00 0.00 C ATOM 636 CE3 TRP P 37 2.558 3.850 -4.027 1.00 0.00 C ATOM 637 CZ2 TRP P 37 0.398 2.476 -5.229 1.00 0.00 C ATOM 638 CZ3 TRP P 37 1.358 4.524 -4.324 1.00 0.00 C ATOM 639 CH2 TRP P 37 0.277 3.839 -4.911 1.00 0.00 C ATOM 0 H TRP P 37 3.499 -0.056 -2.084 1.00 0.00 H new ATOM 0 HA TRP P 37 6.158 1.173 -1.656 1.00 0.00 H new ATOM 0 HB2 TRP P 37 5.391 2.731 -3.513 1.00 0.00 H new ATOM 0 HB3 TRP P 37 5.848 1.106 -3.983 1.00 0.00 H new ATOM 0 HD1 TRP P 37 3.908 -0.553 -4.747 1.00 0.00 H new ATOM 0 HE1 TRP P 37 1.504 -0.205 -5.581 1.00 0.00 H new ATOM 0 HE3 TRP P 37 3.371 4.388 -3.562 1.00 0.00 H new ATOM 0 HZ2 TRP P 37 -0.425 1.941 -5.679 1.00 0.00 H new ATOM 0 HZ3 TRP P 37 1.266 5.576 -4.099 1.00 0.00 H new ATOM 0 HH2 TRP P 37 -0.645 4.362 -5.117 1.00 0.00 H new ATOM 650 N THR P 38 3.661 1.921 -0.104 1.00 0.00 N ATOM 651 CA THR P 38 3.003 2.805 0.880 1.00 0.00 C ATOM 652 C THR P 38 3.392 2.493 2.327 1.00 0.00 C ATOM 653 O THR P 38 2.854 3.102 3.249 1.00 0.00 O ATOM 654 CB THR P 38 1.476 2.807 0.697 1.00 0.00 C ATOM 655 OG1 THR P 38 0.963 1.504 0.809 1.00 0.00 O ATOM 656 CG2 THR P 38 1.083 3.333 -0.684 1.00 0.00 C ATOM 0 H THR P 38 3.381 0.945 -0.011 1.00 0.00 H new ATOM 0 HA THR P 38 3.371 3.811 0.679 1.00 0.00 H new ATOM 0 HB THR P 38 1.067 3.452 1.474 1.00 0.00 H new ATOM 0 HG1 THR P 38 0.862 1.114 -0.084 1.00 0.00 H new ATOM 0 HG21 THR P 38 -0.003 3.322 -0.782 1.00 0.00 H new ATOM 0 HG22 THR P 38 1.448 4.353 -0.802 1.00 0.00 H new ATOM 0 HG23 THR P 38 1.523 2.699 -1.454 1.00 0.00 H new ATOM 664 N ASN P 39 4.353 1.587 2.550 1.00 0.00 N ATOM 665 CA ASN P 39 4.796 1.125 3.876 1.00 0.00 C ATOM 666 C ASN P 39 3.651 0.504 4.717 1.00 0.00 C ATOM 667 O ASN P 39 3.543 0.726 5.927 1.00 0.00 O ATOM 668 CB ASN P 39 5.591 2.249 4.576 1.00 0.00 C ATOM 669 CG ASN P 39 6.624 1.733 5.570 1.00 0.00 C ATOM 670 OD1 ASN P 39 7.824 1.786 5.339 1.00 0.00 O ATOM 671 ND2 ASN P 39 6.203 1.214 6.700 1.00 0.00 N ATOM 0 H ASN P 39 4.862 1.139 1.788 1.00 0.00 H new ATOM 0 HA ASN P 39 5.482 0.287 3.752 1.00 0.00 H new ATOM 0 HB2 ASN P 39 6.095 2.852 3.820 1.00 0.00 H new ATOM 0 HB3 ASN P 39 4.894 2.906 5.096 1.00 0.00 H new ATOM 0 HD21 ASN P 39 6.875 0.858 7.379 1.00 0.00 H new ATOM 0 HD22 ASN P 39 5.204 1.167 6.899 1.00 0.00 H new ATOM 678 N LEU P 40 2.780 -0.263 4.059 1.00 0.00 N ATOM 679 CA LEU P 40 1.678 -1.029 4.655 1.00 0.00 C ATOM 680 C LEU P 40 1.874 -2.547 4.451 1.00 0.00 C ATOM 681 O LEU P 40 2.846 -2.996 3.838 1.00 0.00 O ATOM 682 CB LEU P 40 0.348 -0.539 4.033 1.00 0.00 C ATOM 683 CG LEU P 40 -0.045 0.916 4.335 1.00 0.00 C ATOM 684 CD1 LEU P 40 -1.347 1.249 3.607 1.00 0.00 C ATOM 685 CD2 LEU P 40 -0.277 1.136 5.829 1.00 0.00 C ATOM 0 H LEU P 40 2.824 -0.374 3.046 1.00 0.00 H new ATOM 0 HA LEU P 40 1.657 -0.863 5.732 1.00 0.00 H new ATOM 0 HB2 LEU P 40 0.410 -0.660 2.952 1.00 0.00 H new ATOM 0 HB3 LEU P 40 -0.454 -1.190 4.381 1.00 0.00 H new ATOM 0 HG LEU P 40 0.773 1.555 4.002 1.00 0.00 H new ATOM 0 HD11 LEU P 40 -1.629 2.280 3.819 1.00 0.00 H new ATOM 0 HD12 LEU P 40 -1.206 1.125 2.533 1.00 0.00 H new ATOM 0 HD13 LEU P 40 -2.136 0.580 3.949 1.00 0.00 H new ATOM 0 HD21 LEU P 40 -0.553 2.176 6.005 1.00 0.00 H new ATOM 0 HD22 LEU P 40 -1.080 0.484 6.172 1.00 0.00 H new ATOM 0 HD23 LEU P 40 0.637 0.905 6.377 1.00 0.00 H new ATOM 697 N THR P 41 0.923 -3.340 4.951 1.00 0.00 N ATOM 698 CA THR P 41 0.774 -4.779 4.660 1.00 0.00 C ATOM 699 C THR P 41 -0.657 -5.054 4.184 1.00 0.00 C ATOM 700 O THR P 41 -1.549 -4.234 4.405 1.00 0.00 O ATOM 701 CB THR P 41 1.183 -5.643 5.865 1.00 0.00 C ATOM 702 OG1 THR P 41 1.139 -7.007 5.506 1.00 0.00 O ATOM 703 CG2 THR P 41 0.290 -5.452 7.092 1.00 0.00 C ATOM 0 H THR P 41 0.209 -2.992 5.591 1.00 0.00 H new ATOM 0 HA THR P 41 1.454 -5.060 3.856 1.00 0.00 H new ATOM 0 HB THR P 41 2.190 -5.323 6.134 1.00 0.00 H new ATOM 0 HG1 THR P 41 1.401 -7.556 6.274 1.00 0.00 H new ATOM 0 HG21 THR P 41 0.640 -6.094 7.900 1.00 0.00 H new ATOM 0 HG22 THR P 41 0.329 -4.411 7.412 1.00 0.00 H new ATOM 0 HG23 THR P 41 -0.737 -5.715 6.839 1.00 0.00 H new ATOM 711 N GLU P 42 -0.922 -6.187 3.531 1.00 0.00 N ATOM 712 CA GLU P 42 -2.230 -6.452 2.907 1.00 0.00 C ATOM 713 C GLU P 42 -3.396 -6.452 3.908 1.00 0.00 C ATOM 714 O GLU P 42 -4.511 -6.070 3.557 1.00 0.00 O ATOM 715 CB GLU P 42 -2.165 -7.736 2.071 1.00 0.00 C ATOM 716 CG GLU P 42 -2.314 -9.067 2.826 1.00 0.00 C ATOM 717 CD GLU P 42 -3.784 -9.474 3.031 1.00 0.00 C ATOM 718 OE1 GLU P 42 -4.529 -9.626 2.035 1.00 0.00 O ATOM 719 OE2 GLU P 42 -4.224 -9.674 4.186 1.00 0.00 O ATOM 0 H GLU P 42 -0.247 -6.943 3.417 1.00 0.00 H new ATOM 0 HA GLU P 42 -2.447 -5.620 2.237 1.00 0.00 H new ATOM 0 HB2 GLU P 42 -2.947 -7.687 1.313 1.00 0.00 H new ATOM 0 HB3 GLU P 42 -1.211 -7.750 1.544 1.00 0.00 H new ATOM 0 HG2 GLU P 42 -1.798 -9.852 2.274 1.00 0.00 H new ATOM 0 HG3 GLU P 42 -1.825 -8.986 3.797 1.00 0.00 H new ATOM 726 N ALA P 43 -3.122 -6.797 5.169 1.00 0.00 N ATOM 727 CA ALA P 43 -4.088 -6.749 6.265 1.00 0.00 C ATOM 728 C ALA P 43 -4.529 -5.311 6.601 1.00 0.00 C ATOM 729 O ALA P 43 -5.715 -5.078 6.826 1.00 0.00 O ATOM 730 CB ALA P 43 -3.482 -7.461 7.482 1.00 0.00 C ATOM 0 H ALA P 43 -2.201 -7.125 5.461 1.00 0.00 H new ATOM 0 HA ALA P 43 -4.997 -7.265 5.956 1.00 0.00 H new ATOM 0 HB1 ALA P 43 -4.191 -7.434 8.310 1.00 0.00 H new ATOM 0 HB2 ALA P 43 -3.263 -8.497 7.225 1.00 0.00 H new ATOM 0 HB3 ALA P 43 -2.561 -6.958 7.777 1.00 0.00 H new ATOM 736 N ARG P 44 -3.620 -4.323 6.554 1.00 0.00 N ATOM 737 CA ARG P 44 -3.963 -2.890 6.680 1.00 0.00 C ATOM 738 C ARG P 44 -4.912 -2.456 5.573 1.00 0.00 C ATOM 739 O ARG P 44 -5.906 -1.793 5.848 1.00 0.00 O ATOM 740 CB ARG P 44 -2.706 -2.003 6.615 1.00 0.00 C ATOM 741 CG ARG P 44 -1.811 -2.050 7.858 1.00 0.00 C ATOM 742 CD ARG P 44 -2.558 -1.489 9.073 1.00 0.00 C ATOM 743 NE ARG P 44 -1.650 -0.822 10.024 1.00 0.00 N ATOM 744 CZ ARG P 44 -1.368 0.469 10.067 1.00 0.00 C ATOM 745 NH1 ARG P 44 -1.863 1.337 9.233 1.00 0.00 N ATOM 746 NH2 ARG P 44 -0.571 0.949 10.972 1.00 0.00 N ATOM 0 H ARG P 44 -2.622 -4.493 6.427 1.00 0.00 H new ATOM 0 HA ARG P 44 -4.445 -2.768 7.650 1.00 0.00 H new ATOM 0 HB2 ARG P 44 -2.115 -2.301 5.749 1.00 0.00 H new ATOM 0 HB3 ARG P 44 -3.017 -0.971 6.449 1.00 0.00 H new ATOM 0 HG2 ARG P 44 -1.503 -3.077 8.054 1.00 0.00 H new ATOM 0 HG3 ARG P 44 -0.903 -1.473 7.683 1.00 0.00 H new ATOM 0 HD2 ARG P 44 -3.315 -0.780 8.737 1.00 0.00 H new ATOM 0 HD3 ARG P 44 -3.083 -2.298 9.581 1.00 0.00 H new ATOM 0 HE ARG P 44 -1.194 -1.415 10.717 1.00 0.00 H new ATOM 0 HH11 ARG P 44 -2.503 1.032 8.500 1.00 0.00 H new ATOM 0 HH12 ARG P 44 -1.611 2.322 9.313 1.00 0.00 H new ATOM 0 HH21 ARG P 44 -0.152 0.328 11.664 1.00 0.00 H new ATOM 0 HH22 ARG P 44 -0.364 1.948 10.991 1.00 0.00 H new ATOM 760 N VAL P 45 -4.630 -2.864 4.336 1.00 0.00 N ATOM 761 CA VAL P 45 -5.474 -2.546 3.173 1.00 0.00 C ATOM 762 C VAL P 45 -6.843 -3.216 3.312 1.00 0.00 C ATOM 763 O VAL P 45 -7.864 -2.555 3.140 1.00 0.00 O ATOM 764 CB VAL P 45 -4.785 -2.937 1.852 1.00 0.00 C ATOM 765 CG1 VAL P 45 -5.546 -2.369 0.649 1.00 0.00 C ATOM 766 CG2 VAL P 45 -3.345 -2.417 1.793 1.00 0.00 C ATOM 0 H VAL P 45 -3.810 -3.425 4.106 1.00 0.00 H new ATOM 0 HA VAL P 45 -5.624 -1.467 3.145 1.00 0.00 H new ATOM 0 HB VAL P 45 -4.781 -4.026 1.813 1.00 0.00 H new ATOM 0 HG11 VAL P 45 -5.040 -2.659 -0.272 1.00 0.00 H new ATOM 0 HG12 VAL P 45 -6.563 -2.762 0.643 1.00 0.00 H new ATOM 0 HG13 VAL P 45 -5.578 -1.282 0.719 1.00 0.00 H new ATOM 0 HG21 VAL P 45 -2.890 -2.712 0.847 1.00 0.00 H new ATOM 0 HG22 VAL P 45 -3.347 -1.330 1.871 1.00 0.00 H new ATOM 0 HG23 VAL P 45 -2.772 -2.839 2.618 1.00 0.00 H new ATOM 776 N ARG P 46 -6.889 -4.490 3.723 1.00 0.00 N ATOM 777 CA ARG P 46 -8.128 -5.236 3.994 1.00 0.00 C ATOM 778 C ARG P 46 -8.988 -4.534 5.054 1.00 0.00 C ATOM 779 O ARG P 46 -10.173 -4.302 4.827 1.00 0.00 O ATOM 780 CB ARG P 46 -7.749 -6.667 4.417 1.00 0.00 C ATOM 781 CG ARG P 46 -8.940 -7.632 4.378 1.00 0.00 C ATOM 782 CD ARG P 46 -8.650 -8.921 5.161 1.00 0.00 C ATOM 783 NE ARG P 46 -7.494 -9.683 4.635 1.00 0.00 N ATOM 784 CZ ARG P 46 -7.420 -10.985 4.428 1.00 0.00 C ATOM 785 NH1 ARG P 46 -8.443 -11.785 4.544 1.00 0.00 N ATOM 786 NH2 ARG P 46 -6.281 -11.513 4.098 1.00 0.00 N ATOM 0 H ARG P 46 -6.047 -5.045 3.880 1.00 0.00 H new ATOM 0 HA ARG P 46 -8.738 -5.276 3.092 1.00 0.00 H new ATOM 0 HB2 ARG P 46 -6.963 -7.040 3.760 1.00 0.00 H new ATOM 0 HB3 ARG P 46 -7.337 -6.646 5.426 1.00 0.00 H new ATOM 0 HG2 ARG P 46 -9.820 -7.142 4.796 1.00 0.00 H new ATOM 0 HG3 ARG P 46 -9.175 -7.880 3.343 1.00 0.00 H new ATOM 0 HD2 ARG P 46 -8.464 -8.669 6.205 1.00 0.00 H new ATOM 0 HD3 ARG P 46 -9.535 -9.557 5.139 1.00 0.00 H new ATOM 0 HE ARG P 46 -6.661 -9.141 4.407 1.00 0.00 H new ATOM 0 HH11 ARG P 46 -9.355 -11.412 4.806 1.00 0.00 H new ATOM 0 HH12 ARG P 46 -8.331 -12.784 4.373 1.00 0.00 H new ATOM 0 HH21 ARG P 46 -5.454 -10.923 4.001 1.00 0.00 H new ATOM 0 HH22 ARG P 46 -6.213 -12.518 3.936 1.00 0.00 H new ATOM 800 N VAL P 47 -8.383 -4.133 6.176 1.00 0.00 N ATOM 801 CA VAL P 47 -9.037 -3.385 7.267 1.00 0.00 C ATOM 802 C VAL P 47 -9.531 -2.018 6.795 1.00 0.00 C ATOM 803 O VAL P 47 -10.671 -1.648 7.088 1.00 0.00 O ATOM 804 CB VAL P 47 -8.073 -3.240 8.465 1.00 0.00 C ATOM 805 CG1 VAL P 47 -8.560 -2.246 9.529 1.00 0.00 C ATOM 806 CG2 VAL P 47 -7.896 -4.593 9.162 1.00 0.00 C ATOM 0 H VAL P 47 -7.398 -4.322 6.361 1.00 0.00 H new ATOM 0 HA VAL P 47 -9.912 -3.951 7.587 1.00 0.00 H new ATOM 0 HB VAL P 47 -7.139 -2.867 8.044 1.00 0.00 H new ATOM 0 HG11 VAL P 47 -7.833 -2.196 10.340 1.00 0.00 H new ATOM 0 HG12 VAL P 47 -8.672 -1.259 9.081 1.00 0.00 H new ATOM 0 HG13 VAL P 47 -9.521 -2.577 9.923 1.00 0.00 H new ATOM 0 HG21 VAL P 47 -7.215 -4.481 10.005 1.00 0.00 H new ATOM 0 HG22 VAL P 47 -8.863 -4.947 9.521 1.00 0.00 H new ATOM 0 HG23 VAL P 47 -7.485 -5.315 8.456 1.00 0.00 H new ATOM 816 N TRP P 48 -8.718 -1.275 6.042 1.00 0.00 N ATOM 817 CA TRP P 48 -9.089 0.048 5.543 1.00 0.00 C ATOM 818 C TRP P 48 -10.268 -0.027 4.570 1.00 0.00 C ATOM 819 O TRP P 48 -11.246 0.693 4.749 1.00 0.00 O ATOM 820 CB TRP P 48 -7.886 0.725 4.885 1.00 0.00 C ATOM 821 CG TRP P 48 -8.120 2.172 4.586 1.00 0.00 C ATOM 822 CD1 TRP P 48 -7.785 3.199 5.400 1.00 0.00 C ATOM 823 CD2 TRP P 48 -8.765 2.779 3.422 1.00 0.00 C ATOM 824 NE1 TRP P 48 -8.160 4.392 4.816 1.00 0.00 N ATOM 825 CE2 TRP P 48 -8.757 4.196 3.590 1.00 0.00 C ATOM 826 CE3 TRP P 48 -9.347 2.279 2.237 1.00 0.00 C ATOM 827 CZ2 TRP P 48 -9.281 5.072 2.628 1.00 0.00 C ATOM 828 CZ3 TRP P 48 -9.898 3.146 1.274 1.00 0.00 C ATOM 829 CH2 TRP P 48 -9.873 4.537 1.472 1.00 0.00 C ATOM 0 H TRP P 48 -7.784 -1.574 5.762 1.00 0.00 H new ATOM 0 HA TRP P 48 -9.407 0.649 6.395 1.00 0.00 H new ATOM 0 HB2 TRP P 48 -7.020 0.631 5.540 1.00 0.00 H new ATOM 0 HB3 TRP P 48 -7.644 0.203 3.959 1.00 0.00 H new ATOM 0 HD1 TRP P 48 -7.299 3.101 6.359 1.00 0.00 H new ATOM 0 HE1 TRP P 48 -8.013 5.308 5.241 1.00 0.00 H new ATOM 0 HE3 TRP P 48 -9.370 1.213 2.066 1.00 0.00 H new ATOM 0 HZ2 TRP P 48 -9.230 6.141 2.774 1.00 0.00 H new ATOM 0 HZ3 TRP P 48 -10.343 2.739 0.378 1.00 0.00 H new ATOM 0 HH2 TRP P 48 -10.309 5.195 0.735 1.00 0.00 H new ATOM 840 N PHE P 49 -10.238 -0.946 3.600 1.00 0.00 N ATOM 841 CA PHE P 49 -11.337 -1.148 2.649 1.00 0.00 C ATOM 842 C PHE P 49 -12.611 -1.670 3.332 1.00 0.00 C ATOM 843 O PHE P 49 -13.716 -1.281 2.947 1.00 0.00 O ATOM 844 CB PHE P 49 -10.877 -2.076 1.514 1.00 0.00 C ATOM 845 CG PHE P 49 -10.202 -1.351 0.361 1.00 0.00 C ATOM 846 CD1 PHE P 49 -8.884 -0.862 0.471 1.00 0.00 C ATOM 847 CD2 PHE P 49 -10.910 -1.154 -0.839 1.00 0.00 C ATOM 848 CE1 PHE P 49 -8.280 -0.184 -0.604 1.00 0.00 C ATOM 849 CE2 PHE P 49 -10.299 -0.493 -1.913 1.00 0.00 C ATOM 850 CZ PHE P 49 -8.992 0.001 -1.798 1.00 0.00 C ATOM 0 H PHE P 49 -9.448 -1.574 3.451 1.00 0.00 H new ATOM 0 HA PHE P 49 -11.601 -0.180 2.224 1.00 0.00 H new ATOM 0 HB2 PHE P 49 -10.186 -2.815 1.920 1.00 0.00 H new ATOM 0 HB3 PHE P 49 -11.740 -2.622 1.132 1.00 0.00 H new ATOM 0 HD1 PHE P 49 -8.333 -1.009 1.388 1.00 0.00 H new ATOM 0 HD2 PHE P 49 -11.925 -1.512 -0.932 1.00 0.00 H new ATOM 0 HE1 PHE P 49 -7.272 0.192 -0.510 1.00 0.00 H new ATOM 0 HE2 PHE P 49 -10.840 -0.363 -2.838 1.00 0.00 H new ATOM 0 HZ PHE P 49 -8.535 0.522 -2.626 1.00 0.00 H new ATOM 860 N LYS P 50 -12.476 -2.476 4.395 1.00 0.00 N ATOM 861 CA LYS P 50 -13.606 -2.955 5.218 1.00 0.00 C ATOM 862 C LYS P 50 -14.280 -1.805 5.971 1.00 0.00 C ATOM 863 O LYS P 50 -15.507 -1.721 5.991 1.00 0.00 O ATOM 864 CB LYS P 50 -13.123 -4.093 6.140 1.00 0.00 C ATOM 865 CG LYS P 50 -14.233 -4.754 6.982 1.00 0.00 C ATOM 866 CD LYS P 50 -14.501 -4.132 8.366 1.00 0.00 C ATOM 867 CE LYS P 50 -13.326 -4.264 9.345 1.00 0.00 C ATOM 868 NZ LYS P 50 -13.140 -5.661 9.826 1.00 0.00 N ATOM 0 H LYS P 50 -11.570 -2.820 4.715 1.00 0.00 H new ATOM 0 HA LYS P 50 -14.381 -3.365 4.570 1.00 0.00 H new ATOM 0 HB2 LYS P 50 -12.644 -4.859 5.530 1.00 0.00 H new ATOM 0 HB3 LYS P 50 -12.361 -3.699 6.813 1.00 0.00 H new ATOM 0 HG2 LYS P 50 -15.160 -4.726 6.409 1.00 0.00 H new ATOM 0 HG3 LYS P 50 -13.977 -5.804 7.123 1.00 0.00 H new ATOM 0 HD2 LYS P 50 -14.739 -3.076 8.239 1.00 0.00 H new ATOM 0 HD3 LYS P 50 -15.380 -4.606 8.803 1.00 0.00 H new ATOM 0 HE2 LYS P 50 -12.411 -3.926 8.858 1.00 0.00 H new ATOM 0 HE3 LYS P 50 -13.493 -3.608 10.199 1.00 0.00 H new ATOM 0 HZ1 LYS P 50 -12.335 -5.697 10.484 1.00 0.00 H new ATOM 0 HZ2 LYS P 50 -14.002 -5.977 10.315 1.00 0.00 H new ATOM 0 HZ3 LYS P 50 -12.953 -6.285 9.015 1.00 0.00 H new ATOM 882 N ASN P 51 -13.497 -0.878 6.523 1.00 0.00 N ATOM 883 CA ASN P 51 -14.029 0.367 7.090 1.00 0.00 C ATOM 884 C ASN P 51 -14.608 1.294 6.003 1.00 0.00 C ATOM 885 O ASN P 51 -15.684 1.864 6.187 1.00 0.00 O ATOM 886 CB ASN P 51 -12.939 1.064 7.924 1.00 0.00 C ATOM 887 CG ASN P 51 -12.760 0.433 9.292 1.00 0.00 C ATOM 888 OD1 ASN P 51 -13.376 0.832 10.270 1.00 0.00 O ATOM 889 ND2 ASN P 51 -11.927 -0.574 9.412 1.00 0.00 N ATOM 0 H ASN P 51 -12.483 -0.965 6.591 1.00 0.00 H new ATOM 0 HA ASN P 51 -14.862 0.120 7.749 1.00 0.00 H new ATOM 0 HB2 ASN P 51 -11.993 1.026 7.384 1.00 0.00 H new ATOM 0 HB3 ASN P 51 -13.196 2.117 8.044 1.00 0.00 H new ATOM 0 HD21 ASN P 51 -11.795 -1.021 10.319 1.00 0.00 H new ATOM 0 HD22 ASN P 51 -11.412 -0.909 8.598 1.00 0.00 H new