USER MOD reduce.3.24.130724 H: found=0, std=0, add=434, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 435 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 Single : A 8 SER OG : rot -10:sc= 1.18 USER MOD Single : A 9 TYR OH : rot 39:sc= 0.0402 USER MOD Single : A 10 GLN : amide:sc= -2.1! K(o=-2.1!,f=-0.011) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 SER OG : rot 41:sc= 0.0599 USER MOD Single : A 15 TYR OH : rot 165:sc= 0 USER MOD Single : A 18 GLN : amide:sc= -1.3! K(o=-1.3!,f=-0.049) USER MOD Single : A 19 ASN : amide:sc= 0.621 K(o=0.62,f=-0.091) USER MOD Single : A 34 MET CE :methyl 149:sc= -0.429 (180deg=-1.07) USER MOD Single : A 36 LYS NZ :NH3+ -176:sc= 0 (180deg=-0.00804) USER MOD Single : A 37 CYS SG : rot 102:sc=-0.00942 USER MOD Single : A 45 THR OG1 : rot 180:sc= 0 USER MOD Single : A 46 SER OG : rot 47:sc= 0.915 USER MOD Single : A 49 THR OG1 : rot 180:sc= -0.0137 USER MOD Single : A 50 LYS NZ :NH3+ -177:sc= 0 (180deg=-0.0125) USER MOD Single : A 51 GLN : amide:sc= -2.12! K(o=-2.1!,f=-0.97) USER MOD Single : A 54 THR OG1 : rot 180:sc= 0 USER MOD Single : A 58 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 59 TYR OH : rot -112:sc= 0.666 USER MOD Single : A 61 LYS NZ :NH3+ -179:sc= 0 (180deg=-0.00301) USER MOD ----------------------------------------------------------------- ATOM 93 N PHE A 7 -9.947 -7.460 -0.462 1.00 0.00 N ATOM 94 CA PHE A 7 -8.825 -7.781 0.414 1.00 0.00 C ATOM 95 C PHE A 7 -8.260 -6.490 0.982 1.00 0.00 C ATOM 96 O PHE A 7 -7.641 -5.711 0.271 1.00 0.00 O ATOM 97 CB PHE A 7 -7.722 -8.542 -0.335 1.00 0.00 C ATOM 98 CG PHE A 7 -7.200 -9.732 0.421 1.00 0.00 C ATOM 99 CD1 PHE A 7 -6.446 -9.567 1.572 1.00 0.00 C ATOM 100 CD2 PHE A 7 -7.474 -11.020 -0.016 1.00 0.00 C ATOM 101 CE1 PHE A 7 -5.971 -10.664 2.270 1.00 0.00 C ATOM 102 CE2 PHE A 7 -7.004 -12.119 0.677 1.00 0.00 C ATOM 103 CZ PHE A 7 -6.251 -11.942 1.822 1.00 0.00 C ATOM 0 HA PHE A 7 -9.186 -8.425 1.216 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -8.109 -8.874 -1.298 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -6.896 -7.861 -0.541 1.00 0.00 H new ATOM 0 HD1 PHE A 7 -6.227 -8.571 1.928 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -8.063 -11.165 -0.910 1.00 0.00 H new ATOM 0 HE1 PHE A 7 -5.382 -10.522 3.164 1.00 0.00 H new ATOM 0 HE2 PHE A 7 -7.225 -13.116 0.324 1.00 0.00 H new ATOM 0 HZ PHE A 7 -5.882 -12.799 2.366 1.00 0.00 H new ATOM 113 N SER A 8 -8.457 -6.263 2.263 1.00 0.00 N ATOM 114 CA SER A 8 -8.046 -5.008 2.862 1.00 0.00 C ATOM 115 C SER A 8 -6.921 -5.221 3.864 1.00 0.00 C ATOM 116 O SER A 8 -6.982 -6.127 4.699 1.00 0.00 O ATOM 117 CB SER A 8 -9.243 -4.344 3.547 1.00 0.00 C ATOM 118 OG SER A 8 -10.354 -4.241 2.663 1.00 0.00 O ATOM 0 H SER A 8 -8.895 -6.923 2.906 1.00 0.00 H new ATOM 0 HA SER A 8 -7.674 -4.356 2.072 1.00 0.00 H new ATOM 0 HB2 SER A 8 -9.528 -4.922 4.426 1.00 0.00 H new ATOM 0 HB3 SER A 8 -8.960 -3.351 3.896 1.00 0.00 H new ATOM 0 HG SER A 8 -10.069 -4.464 1.752 1.00 0.00 H new ATOM 124 N TYR A 9 -5.895 -4.390 3.766 1.00 0.00 N ATOM 125 CA TYR A 9 -4.788 -4.428 4.708 1.00 0.00 C ATOM 126 C TYR A 9 -4.717 -3.122 5.478 1.00 0.00 C ATOM 127 O TYR A 9 -5.224 -2.095 5.026 1.00 0.00 O ATOM 128 CB TYR A 9 -3.446 -4.638 3.999 1.00 0.00 C ATOM 129 CG TYR A 9 -3.309 -5.922 3.220 1.00 0.00 C ATOM 130 CD1 TYR A 9 -3.680 -7.142 3.763 1.00 0.00 C ATOM 131 CD2 TYR A 9 -2.789 -5.906 1.937 1.00 0.00 C ATOM 132 CE1 TYR A 9 -3.535 -8.313 3.048 1.00 0.00 C ATOM 133 CE2 TYR A 9 -2.637 -7.072 1.213 1.00 0.00 C ATOM 134 CZ TYR A 9 -3.013 -8.274 1.773 1.00 0.00 C ATOM 135 OH TYR A 9 -2.856 -9.444 1.063 1.00 0.00 O ATOM 0 H TYR A 9 -5.806 -3.679 3.041 1.00 0.00 H new ATOM 0 HA TYR A 9 -4.968 -5.265 5.382 1.00 0.00 H new ATOM 0 HB2 TYR A 9 -3.282 -3.803 3.318 1.00 0.00 H new ATOM 0 HB3 TYR A 9 -2.653 -4.602 4.745 1.00 0.00 H new ATOM 0 HD1 TYR A 9 -4.089 -7.177 4.762 1.00 0.00 H new ATOM 0 HD2 TYR A 9 -2.497 -4.965 1.495 1.00 0.00 H new ATOM 0 HE1 TYR A 9 -3.829 -9.256 3.485 1.00 0.00 H new ATOM 0 HE2 TYR A 9 -2.226 -7.042 0.215 1.00 0.00 H new ATOM 0 HH TYR A 9 -3.622 -10.033 1.229 1.00 0.00 H new ATOM 145 N GLN A 10 -4.087 -3.164 6.637 1.00 0.00 N ATOM 146 CA GLN A 10 -3.799 -1.955 7.386 1.00 0.00 C ATOM 147 C GLN A 10 -2.295 -1.724 7.373 1.00 0.00 C ATOM 148 O GLN A 10 -1.520 -2.666 7.497 1.00 0.00 O ATOM 149 CB GLN A 10 -4.310 -2.057 8.819 1.00 0.00 C ATOM 150 CG GLN A 10 -4.372 -0.712 9.522 1.00 0.00 C ATOM 151 CD GLN A 10 -4.821 -0.815 10.966 1.00 0.00 C ATOM 152 OE1 GLN A 10 -4.007 -0.989 11.871 1.00 0.00 O ATOM 153 NE2 GLN A 10 -6.116 -0.700 11.192 1.00 0.00 N ATOM 0 H GLN A 10 -3.764 -4.024 7.081 1.00 0.00 H new ATOM 0 HA GLN A 10 -4.311 -1.113 6.919 1.00 0.00 H new ATOM 0 HB2 GLN A 10 -5.304 -2.505 8.814 1.00 0.00 H new ATOM 0 HB3 GLN A 10 -3.662 -2.727 9.384 1.00 0.00 H new ATOM 0 HG2 GLN A 10 -3.388 -0.245 9.486 1.00 0.00 H new ATOM 0 HG3 GLN A 10 -5.056 -0.057 8.981 1.00 0.00 H new ATOM 0 HE21 GLN A 10 -6.759 -0.556 10.413 1.00 0.00 H new ATOM 0 HE22 GLN A 10 -6.474 -0.755 12.145 1.00 0.00 H new ATOM 162 N ALA A 11 -1.893 -0.484 7.198 1.00 0.00 N ATOM 163 CA ALA A 11 -0.489 -0.146 7.055 1.00 0.00 C ATOM 164 C ALA A 11 0.271 -0.301 8.366 1.00 0.00 C ATOM 165 O ALA A 11 -0.122 0.237 9.404 1.00 0.00 O ATOM 166 CB ALA A 11 -0.360 1.269 6.534 1.00 0.00 C ATOM 0 H ALA A 11 -2.524 0.316 7.151 1.00 0.00 H new ATOM 0 HA ALA A 11 -0.045 -0.841 6.343 1.00 0.00 H new ATOM 0 HB1 ALA A 11 0.695 1.523 6.427 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -0.852 1.346 5.564 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -0.830 1.959 7.235 1.00 0.00 H new ATOM 172 N LEU A 12 1.370 -1.038 8.287 1.00 0.00 N ATOM 173 CA LEU A 12 2.252 -1.279 9.421 1.00 0.00 C ATOM 174 C LEU A 12 3.124 -0.064 9.691 1.00 0.00 C ATOM 175 O LEU A 12 3.492 0.210 10.830 1.00 0.00 O ATOM 176 CB LEU A 12 3.152 -2.477 9.130 1.00 0.00 C ATOM 177 CG LEU A 12 2.481 -3.838 9.240 1.00 0.00 C ATOM 178 CD1 LEU A 12 3.047 -4.787 8.205 1.00 0.00 C ATOM 179 CD2 LEU A 12 2.675 -4.400 10.639 1.00 0.00 C ATOM 0 H LEU A 12 1.678 -1.490 7.426 1.00 0.00 H new ATOM 0 HA LEU A 12 1.635 -1.478 10.297 1.00 0.00 H new ATOM 0 HB2 LEU A 12 3.556 -2.370 8.123 1.00 0.00 H new ATOM 0 HB3 LEU A 12 3.997 -2.451 9.818 1.00 0.00 H new ATOM 0 HG LEU A 12 1.413 -3.722 9.054 1.00 0.00 H new ATOM 0 HD11 LEU A 12 2.558 -5.757 8.295 1.00 0.00 H new ATOM 0 HD12 LEU A 12 2.872 -4.384 7.208 1.00 0.00 H new ATOM 0 HD13 LEU A 12 4.119 -4.904 8.366 1.00 0.00 H new ATOM 0 HD21 LEU A 12 2.192 -5.374 10.710 1.00 0.00 H new ATOM 0 HD22 LEU A 12 3.740 -4.507 10.843 1.00 0.00 H new ATOM 0 HD23 LEU A 12 2.232 -3.722 11.368 1.00 0.00 H new ATOM 191 N TYR A 13 3.466 0.643 8.624 1.00 0.00 N ATOM 192 CA TYR A 13 4.355 1.790 8.712 1.00 0.00 C ATOM 193 C TYR A 13 3.910 2.877 7.747 1.00 0.00 C ATOM 194 O TYR A 13 3.084 2.638 6.862 1.00 0.00 O ATOM 195 CB TYR A 13 5.798 1.388 8.376 1.00 0.00 C ATOM 196 CG TYR A 13 6.351 0.260 9.221 1.00 0.00 C ATOM 197 CD1 TYR A 13 6.840 0.497 10.501 1.00 0.00 C ATOM 198 CD2 TYR A 13 6.383 -1.045 8.739 1.00 0.00 C ATOM 199 CE1 TYR A 13 7.345 -0.532 11.274 1.00 0.00 C ATOM 200 CE2 TYR A 13 6.886 -2.076 9.508 1.00 0.00 C ATOM 201 CZ TYR A 13 7.365 -1.814 10.772 1.00 0.00 C ATOM 202 OH TYR A 13 7.866 -2.842 11.542 1.00 0.00 O ATOM 0 H TYR A 13 3.138 0.439 7.680 1.00 0.00 H new ATOM 0 HA TYR A 13 4.315 2.166 9.734 1.00 0.00 H new ATOM 0 HB2 TYR A 13 5.845 1.095 7.327 1.00 0.00 H new ATOM 0 HB3 TYR A 13 6.441 2.261 8.492 1.00 0.00 H new ATOM 0 HD1 TYR A 13 6.825 1.501 10.898 1.00 0.00 H new ATOM 0 HD2 TYR A 13 6.009 -1.255 7.748 1.00 0.00 H new ATOM 0 HE1 TYR A 13 7.722 -0.331 12.266 1.00 0.00 H new ATOM 0 HE2 TYR A 13 6.904 -3.084 9.120 1.00 0.00 H new ATOM 0 HH TYR A 13 7.808 -3.683 11.043 1.00 0.00 H new ATOM 212 N SER A 14 4.453 4.066 7.932 1.00 0.00 N ATOM 213 CA SER A 14 4.222 5.162 7.014 1.00 0.00 C ATOM 214 C SER A 14 5.297 5.163 5.932 1.00 0.00 C ATOM 215 O SER A 14 6.491 5.236 6.232 1.00 0.00 O ATOM 216 CB SER A 14 4.204 6.491 7.776 1.00 0.00 C ATOM 217 OG SER A 14 5.297 6.581 8.676 1.00 0.00 O ATOM 0 H SER A 14 5.062 4.297 8.717 1.00 0.00 H new ATOM 0 HA SER A 14 3.252 5.035 6.534 1.00 0.00 H new ATOM 0 HB2 SER A 14 4.243 7.319 7.069 1.00 0.00 H new ATOM 0 HB3 SER A 14 3.268 6.585 8.326 1.00 0.00 H new ATOM 0 HG SER A 14 6.103 6.222 8.249 1.00 0.00 H new ATOM 223 N TYR A 15 4.873 5.067 4.683 1.00 0.00 N ATOM 224 CA TYR A 15 5.797 4.972 3.569 1.00 0.00 C ATOM 225 C TYR A 15 5.521 6.064 2.551 1.00 0.00 C ATOM 226 O TYR A 15 4.371 6.313 2.181 1.00 0.00 O ATOM 227 CB TYR A 15 5.684 3.607 2.888 1.00 0.00 C ATOM 228 CG TYR A 15 6.802 3.340 1.902 1.00 0.00 C ATOM 229 CD1 TYR A 15 8.086 3.045 2.342 1.00 0.00 C ATOM 230 CD2 TYR A 15 6.578 3.395 0.532 1.00 0.00 C ATOM 231 CE1 TYR A 15 9.111 2.811 1.447 1.00 0.00 C ATOM 232 CE2 TYR A 15 7.600 3.164 -0.369 1.00 0.00 C ATOM 233 CZ TYR A 15 8.862 2.872 0.095 1.00 0.00 C ATOM 234 OH TYR A 15 9.884 2.646 -0.801 1.00 0.00 O ATOM 0 H TYR A 15 3.889 5.053 4.416 1.00 0.00 H new ATOM 0 HA TYR A 15 6.806 5.094 3.962 1.00 0.00 H new ATOM 0 HB2 TYR A 15 5.685 2.827 3.649 1.00 0.00 H new ATOM 0 HB3 TYR A 15 4.727 3.545 2.369 1.00 0.00 H new ATOM 0 HD1 TYR A 15 8.286 2.998 3.402 1.00 0.00 H new ATOM 0 HD2 TYR A 15 5.588 3.622 0.165 1.00 0.00 H new ATOM 0 HE1 TYR A 15 10.103 2.581 1.806 1.00 0.00 H new ATOM 0 HE2 TYR A 15 7.409 3.212 -1.431 1.00 0.00 H new ATOM 0 HH TYR A 15 9.509 2.493 -1.693 1.00 0.00 H new ATOM 244 N ILE A 16 6.582 6.709 2.107 1.00 0.00 N ATOM 245 CA ILE A 16 6.496 7.710 1.064 1.00 0.00 C ATOM 246 C ILE A 16 6.813 7.071 -0.282 1.00 0.00 C ATOM 247 O ILE A 16 7.931 6.598 -0.506 1.00 0.00 O ATOM 248 CB ILE A 16 7.464 8.881 1.336 1.00 0.00 C ATOM 249 CG1 ILE A 16 7.048 9.623 2.608 1.00 0.00 C ATOM 250 CG2 ILE A 16 7.516 9.835 0.150 1.00 0.00 C ATOM 251 CD1 ILE A 16 5.641 10.185 2.554 1.00 0.00 C ATOM 0 H ILE A 16 7.527 6.554 2.459 1.00 0.00 H new ATOM 0 HA ILE A 16 5.482 8.109 1.049 1.00 0.00 H new ATOM 0 HB ILE A 16 8.465 8.473 1.479 1.00 0.00 H new ATOM 0 HG12 ILE A 16 7.126 8.943 3.456 1.00 0.00 H new ATOM 0 HG13 ILE A 16 7.749 10.438 2.788 1.00 0.00 H new ATOM 0 HG21 ILE A 16 8.205 10.650 0.369 1.00 0.00 H new ATOM 0 HG22 ILE A 16 7.859 9.298 -0.734 1.00 0.00 H new ATOM 0 HG23 ILE A 16 6.521 10.241 -0.035 1.00 0.00 H new ATOM 0 HD11 ILE A 16 5.417 10.697 3.490 1.00 0.00 H new ATOM 0 HD12 ILE A 16 5.563 10.891 1.727 1.00 0.00 H new ATOM 0 HD13 ILE A 16 4.930 9.372 2.406 1.00 0.00 H new ATOM 263 N PRO A 17 5.819 7.026 -1.182 1.00 0.00 N ATOM 264 CA PRO A 17 5.950 6.363 -2.481 1.00 0.00 C ATOM 265 C PRO A 17 7.097 6.921 -3.309 1.00 0.00 C ATOM 266 O PRO A 17 7.312 8.135 -3.365 1.00 0.00 O ATOM 267 CB PRO A 17 4.614 6.651 -3.173 1.00 0.00 C ATOM 268 CG PRO A 17 3.669 6.952 -2.068 1.00 0.00 C ATOM 269 CD PRO A 17 4.487 7.625 -1.005 1.00 0.00 C ATOM 0 HA PRO A 17 6.168 5.301 -2.366 1.00 0.00 H new ATOM 0 HB2 PRO A 17 4.699 7.492 -3.861 1.00 0.00 H new ATOM 0 HB3 PRO A 17 4.279 5.794 -3.757 1.00 0.00 H new ATOM 0 HG2 PRO A 17 2.861 7.600 -2.409 1.00 0.00 H new ATOM 0 HG3 PRO A 17 3.208 6.040 -1.688 1.00 0.00 H new ATOM 0 HD2 PRO A 17 4.510 8.707 -1.138 1.00 0.00 H new ATOM 0 HD3 PRO A 17 4.088 7.435 -0.008 1.00 0.00 H new ATOM 277 N GLN A 18 7.827 6.020 -3.944 1.00 0.00 N ATOM 278 CA GLN A 18 8.944 6.389 -4.799 1.00 0.00 C ATOM 279 C GLN A 18 8.436 6.952 -6.111 1.00 0.00 C ATOM 280 O GLN A 18 9.196 7.522 -6.897 1.00 0.00 O ATOM 281 CB GLN A 18 9.823 5.167 -5.053 1.00 0.00 C ATOM 282 CG GLN A 18 10.358 4.549 -3.774 1.00 0.00 C ATOM 283 CD GLN A 18 11.058 3.224 -3.999 1.00 0.00 C ATOM 284 OE1 GLN A 18 12.000 2.881 -3.287 1.00 0.00 O ATOM 285 NE2 GLN A 18 10.593 2.459 -4.973 1.00 0.00 N ATOM 0 H GLN A 18 7.664 5.015 -3.882 1.00 0.00 H new ATOM 0 HA GLN A 18 9.537 7.156 -4.300 1.00 0.00 H new ATOM 0 HB2 GLN A 18 9.248 4.419 -5.599 1.00 0.00 H new ATOM 0 HB3 GLN A 18 10.660 5.454 -5.690 1.00 0.00 H new ATOM 0 HG2 GLN A 18 11.053 5.245 -3.305 1.00 0.00 H new ATOM 0 HG3 GLN A 18 9.534 4.403 -3.076 1.00 0.00 H new ATOM 0 HE21 GLN A 18 9.809 2.778 -5.542 1.00 0.00 H new ATOM 0 HE22 GLN A 18 11.018 1.550 -5.154 1.00 0.00 H new ATOM 294 N ASN A 19 7.146 6.770 -6.339 1.00 0.00 N ATOM 295 CA ASN A 19 6.488 7.235 -7.545 1.00 0.00 C ATOM 296 C ASN A 19 5.111 7.766 -7.197 1.00 0.00 C ATOM 297 O ASN A 19 4.432 7.224 -6.326 1.00 0.00 O ATOM 298 CB ASN A 19 6.344 6.087 -8.542 1.00 0.00 C ATOM 299 CG ASN A 19 7.674 5.509 -8.978 1.00 0.00 C ATOM 300 OD1 ASN A 19 8.297 5.988 -9.922 1.00 0.00 O ATOM 301 ND2 ASN A 19 8.110 4.465 -8.291 1.00 0.00 N ATOM 0 H ASN A 19 6.523 6.292 -5.687 1.00 0.00 H new ATOM 0 HA ASN A 19 7.089 8.026 -7.992 1.00 0.00 H new ATOM 0 HB2 ASN A 19 5.741 5.298 -8.093 1.00 0.00 H new ATOM 0 HB3 ASN A 19 5.803 6.441 -9.420 1.00 0.00 H new ATOM 0 HD21 ASN A 19 8.996 4.026 -8.539 1.00 0.00 H new ATOM 0 HD22 ASN A 19 7.560 4.100 -7.514 1.00 0.00 H new ATOM 308 N ASP A 20 4.698 8.823 -7.880 1.00 0.00 N ATOM 309 CA ASP A 20 3.375 9.409 -7.669 1.00 0.00 C ATOM 310 C ASP A 20 2.289 8.474 -8.203 1.00 0.00 C ATOM 311 O ASP A 20 1.109 8.613 -7.878 1.00 0.00 O ATOM 312 CB ASP A 20 3.291 10.782 -8.347 1.00 0.00 C ATOM 313 CG ASP A 20 1.917 11.414 -8.233 1.00 0.00 C ATOM 314 OD1 ASP A 20 1.570 11.912 -7.141 1.00 0.00 O ATOM 315 OD2 ASP A 20 1.175 11.411 -9.236 1.00 0.00 O ATOM 0 H ASP A 20 5.259 9.297 -8.588 1.00 0.00 H new ATOM 0 HA ASP A 20 3.215 9.543 -6.599 1.00 0.00 H new ATOM 0 HB2 ASP A 20 4.030 11.448 -7.901 1.00 0.00 H new ATOM 0 HB3 ASP A 20 3.551 10.678 -9.400 1.00 0.00 H new ATOM 320 N ASP A 21 2.713 7.512 -9.013 1.00 0.00 N ATOM 321 CA ASP A 21 1.827 6.479 -9.549 1.00 0.00 C ATOM 322 C ASP A 21 1.421 5.505 -8.443 1.00 0.00 C ATOM 323 O ASP A 21 0.454 4.751 -8.572 1.00 0.00 O ATOM 324 CB ASP A 21 2.543 5.734 -10.684 1.00 0.00 C ATOM 325 CG ASP A 21 1.729 4.597 -11.275 1.00 0.00 C ATOM 326 OD1 ASP A 21 0.737 4.872 -11.982 1.00 0.00 O ATOM 327 OD2 ASP A 21 2.102 3.422 -11.073 1.00 0.00 O ATOM 0 H ASP A 21 3.682 7.423 -9.319 1.00 0.00 H new ATOM 0 HA ASP A 21 0.923 6.945 -9.942 1.00 0.00 H new ATOM 0 HB2 ASP A 21 2.788 6.443 -11.475 1.00 0.00 H new ATOM 0 HB3 ASP A 21 3.486 5.337 -10.308 1.00 0.00 H new ATOM 332 N GLU A 22 2.155 5.553 -7.340 1.00 0.00 N ATOM 333 CA GLU A 22 1.940 4.643 -6.233 1.00 0.00 C ATOM 334 C GLU A 22 1.047 5.261 -5.156 1.00 0.00 C ATOM 335 O GLU A 22 0.715 6.448 -5.204 1.00 0.00 O ATOM 336 CB GLU A 22 3.290 4.224 -5.650 1.00 0.00 C ATOM 337 CG GLU A 22 4.059 3.292 -6.574 1.00 0.00 C ATOM 338 CD GLU A 22 5.465 3.003 -6.103 1.00 0.00 C ATOM 339 OE1 GLU A 22 6.294 3.936 -6.060 1.00 0.00 O ATOM 340 OE2 GLU A 22 5.761 1.833 -5.788 1.00 0.00 O ATOM 0 H GLU A 22 2.911 6.221 -7.191 1.00 0.00 H new ATOM 0 HA GLU A 22 1.420 3.761 -6.607 1.00 0.00 H new ATOM 0 HB2 GLU A 22 3.890 5.113 -5.455 1.00 0.00 H new ATOM 0 HB3 GLU A 22 3.131 3.730 -4.691 1.00 0.00 H new ATOM 0 HG2 GLU A 22 3.514 2.352 -6.665 1.00 0.00 H new ATOM 0 HG3 GLU A 22 4.101 3.734 -7.570 1.00 0.00 H new ATOM 347 N LEU A 23 0.664 4.434 -4.190 1.00 0.00 N ATOM 348 CA LEU A 23 -0.260 4.826 -3.136 1.00 0.00 C ATOM 349 C LEU A 23 0.513 5.217 -1.879 1.00 0.00 C ATOM 350 O LEU A 23 1.472 4.549 -1.491 1.00 0.00 O ATOM 351 CB LEU A 23 -1.223 3.660 -2.837 1.00 0.00 C ATOM 352 CG LEU A 23 -2.588 4.052 -2.252 1.00 0.00 C ATOM 353 CD1 LEU A 23 -2.467 4.476 -0.802 1.00 0.00 C ATOM 354 CD2 LEU A 23 -3.210 5.157 -3.077 1.00 0.00 C ATOM 0 H LEU A 23 0.988 3.469 -4.117 1.00 0.00 H new ATOM 0 HA LEU A 23 -0.839 5.689 -3.465 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -1.391 3.106 -3.761 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -0.733 2.979 -2.141 1.00 0.00 H new ATOM 0 HG LEU A 23 -3.235 3.176 -2.287 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -3.451 4.747 -0.419 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -2.063 3.652 -0.214 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -1.800 5.335 -0.729 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -4.177 5.427 -2.653 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -2.555 6.028 -3.071 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -3.346 4.813 -4.102 1.00 0.00 H new ATOM 366 N GLU A 24 0.079 6.298 -1.243 1.00 0.00 N ATOM 367 CA GLU A 24 0.733 6.797 -0.042 1.00 0.00 C ATOM 368 C GLU A 24 0.366 5.966 1.171 1.00 0.00 C ATOM 369 O GLU A 24 -0.811 5.752 1.462 1.00 0.00 O ATOM 370 CB GLU A 24 0.358 8.249 0.211 1.00 0.00 C ATOM 371 CG GLU A 24 1.353 9.235 -0.356 1.00 0.00 C ATOM 372 CD GLU A 24 0.908 10.667 -0.162 1.00 0.00 C ATOM 373 OE1 GLU A 24 0.909 11.149 0.988 1.00 0.00 O ATOM 374 OE2 GLU A 24 0.548 11.322 -1.161 1.00 0.00 O ATOM 0 H GLU A 24 -0.727 6.847 -1.541 1.00 0.00 H new ATOM 0 HA GLU A 24 1.808 6.724 -0.205 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -0.623 8.444 -0.223 1.00 0.00 H new ATOM 0 HB3 GLU A 24 0.269 8.411 1.285 1.00 0.00 H new ATOM 0 HG2 GLU A 24 2.321 9.089 0.123 1.00 0.00 H new ATOM 0 HG3 GLU A 24 1.491 9.039 -1.419 1.00 0.00 H new ATOM 381 N LEU A 25 1.380 5.508 1.878 1.00 0.00 N ATOM 382 CA LEU A 25 1.174 4.686 3.056 1.00 0.00 C ATOM 383 C LEU A 25 1.433 5.486 4.322 1.00 0.00 C ATOM 384 O LEU A 25 2.436 6.186 4.436 1.00 0.00 O ATOM 385 CB LEU A 25 2.095 3.468 3.026 1.00 0.00 C ATOM 386 CG LEU A 25 1.865 2.512 1.856 1.00 0.00 C ATOM 387 CD1 LEU A 25 2.957 1.461 1.800 1.00 0.00 C ATOM 388 CD2 LEU A 25 0.507 1.845 1.981 1.00 0.00 C ATOM 0 H LEU A 25 2.359 5.692 1.657 1.00 0.00 H new ATOM 0 HA LEU A 25 0.137 4.351 3.054 1.00 0.00 H new ATOM 0 HB2 LEU A 25 3.128 3.814 2.995 1.00 0.00 H new ATOM 0 HB3 LEU A 25 1.971 2.915 3.957 1.00 0.00 H new ATOM 0 HG LEU A 25 1.892 3.089 0.932 1.00 0.00 H new ATOM 0 HD11 LEU A 25 2.774 0.791 0.960 1.00 0.00 H new ATOM 0 HD12 LEU A 25 3.924 1.947 1.672 1.00 0.00 H new ATOM 0 HD13 LEU A 25 2.959 0.888 2.727 1.00 0.00 H new ATOM 0 HD21 LEU A 25 0.356 1.167 1.141 1.00 0.00 H new ATOM 0 HD22 LEU A 25 0.462 1.283 2.914 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -0.274 2.606 1.978 1.00 0.00 H new ATOM 400 N ARG A 26 0.520 5.390 5.263 1.00 0.00 N ATOM 401 CA ARG A 26 0.711 5.984 6.575 1.00 0.00 C ATOM 402 C ARG A 26 0.356 4.963 7.630 1.00 0.00 C ATOM 403 O ARG A 26 -0.579 4.184 7.454 1.00 0.00 O ATOM 404 CB ARG A 26 -0.155 7.230 6.758 1.00 0.00 C ATOM 405 CG ARG A 26 -1.606 6.996 6.394 1.00 0.00 C ATOM 406 CD ARG A 26 -2.536 8.035 6.988 1.00 0.00 C ATOM 407 NE ARG A 26 -3.923 7.589 6.888 1.00 0.00 N ATOM 408 CZ ARG A 26 -4.820 7.682 7.862 1.00 0.00 C ATOM 409 NH1 ARG A 26 -4.541 8.349 8.972 1.00 0.00 N ATOM 410 NH2 ARG A 26 -6.007 7.117 7.706 1.00 0.00 N ATOM 0 H ARG A 26 -0.369 4.904 5.146 1.00 0.00 H new ATOM 0 HA ARG A 26 1.754 6.285 6.670 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -0.094 7.560 7.795 1.00 0.00 H new ATOM 0 HB3 ARG A 26 0.243 8.037 6.143 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -1.709 7.001 5.309 1.00 0.00 H new ATOM 0 HG3 ARG A 26 -1.907 6.007 6.738 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -2.277 8.210 8.032 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -2.413 8.984 6.466 1.00 0.00 H new ATOM 0 HE ARG A 26 -4.224 7.176 6.005 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -3.631 8.796 9.083 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -5.236 8.415 9.715 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -6.224 6.617 6.844 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -6.704 7.182 8.448 1.00 0.00 H new ATOM 424 N ASP A 27 1.110 4.973 8.716 1.00 0.00 N ATOM 425 CA ASP A 27 0.905 4.030 9.811 1.00 0.00 C ATOM 426 C ASP A 27 -0.543 4.057 10.283 1.00 0.00 C ATOM 427 O ASP A 27 -1.019 5.071 10.796 1.00 0.00 O ATOM 428 CB ASP A 27 1.846 4.358 10.976 1.00 0.00 C ATOM 429 CG ASP A 27 1.545 3.548 12.226 1.00 0.00 C ATOM 430 OD1 ASP A 27 1.816 2.328 12.233 1.00 0.00 O ATOM 431 OD2 ASP A 27 1.035 4.129 13.204 1.00 0.00 O ATOM 0 H ASP A 27 1.877 5.628 8.867 1.00 0.00 H new ATOM 0 HA ASP A 27 1.129 3.028 9.446 1.00 0.00 H new ATOM 0 HB2 ASP A 27 2.875 4.173 10.668 1.00 0.00 H new ATOM 0 HB3 ASP A 27 1.770 5.420 11.210 1.00 0.00 H new ATOM 436 N GLY A 28 -1.246 2.953 10.064 1.00 0.00 N ATOM 437 CA GLY A 28 -2.606 2.835 10.543 1.00 0.00 C ATOM 438 C GLY A 28 -3.667 3.046 9.477 1.00 0.00 C ATOM 439 O GLY A 28 -4.857 2.899 9.758 1.00 0.00 O ATOM 0 H GLY A 28 -0.896 2.137 9.562 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -2.740 1.846 10.981 1.00 0.00 H new ATOM 0 HA3 GLY A 28 -2.761 3.560 11.342 1.00 0.00 H new ATOM 443 N ASP A 29 -3.264 3.408 8.265 1.00 0.00 N ATOM 444 CA ASP A 29 -4.229 3.577 7.175 1.00 0.00 C ATOM 445 C ASP A 29 -4.568 2.229 6.570 1.00 0.00 C ATOM 446 O ASP A 29 -3.748 1.315 6.578 1.00 0.00 O ATOM 447 CB ASP A 29 -3.693 4.497 6.078 1.00 0.00 C ATOM 448 CG ASP A 29 -4.773 4.907 5.085 1.00 0.00 C ATOM 449 OD1 ASP A 29 -5.826 5.416 5.530 1.00 0.00 O ATOM 450 OD2 ASP A 29 -4.559 4.759 3.860 1.00 0.00 O ATOM 0 H ASP A 29 -2.293 3.589 8.010 1.00 0.00 H new ATOM 0 HA ASP A 29 -5.122 4.035 7.599 1.00 0.00 H new ATOM 0 HB2 ASP A 29 -3.264 5.390 6.534 1.00 0.00 H new ATOM 0 HB3 ASP A 29 -2.887 3.992 5.546 1.00 0.00 H new ATOM 455 N ILE A 30 -5.781 2.099 6.065 1.00 0.00 N ATOM 456 CA ILE A 30 -6.215 0.863 5.447 1.00 0.00 C ATOM 457 C ILE A 30 -6.239 0.999 3.936 1.00 0.00 C ATOM 458 O ILE A 30 -6.694 2.005 3.398 1.00 0.00 O ATOM 459 CB ILE A 30 -7.611 0.435 5.950 1.00 0.00 C ATOM 460 CG1 ILE A 30 -7.529 -0.088 7.378 1.00 0.00 C ATOM 461 CG2 ILE A 30 -8.235 -0.606 5.039 1.00 0.00 C ATOM 462 CD1 ILE A 30 -7.477 0.999 8.424 1.00 0.00 C ATOM 0 H ILE A 30 -6.484 2.838 6.072 1.00 0.00 H new ATOM 0 HA ILE A 30 -5.497 0.092 5.729 1.00 0.00 H new ATOM 0 HB ILE A 30 -8.252 1.317 5.936 1.00 0.00 H new ATOM 0 HG12 ILE A 30 -8.392 -0.724 7.572 1.00 0.00 H new ATOM 0 HG13 ILE A 30 -6.643 -0.715 7.475 1.00 0.00 H new ATOM 0 HG21 ILE A 30 -9.216 -0.884 5.423 1.00 0.00 H new ATOM 0 HG22 ILE A 30 -8.341 -0.194 4.035 1.00 0.00 H new ATOM 0 HG23 ILE A 30 -7.596 -1.488 5.003 1.00 0.00 H new ATOM 0 HD11 ILE A 30 -7.420 0.548 9.415 1.00 0.00 H new ATOM 0 HD12 ILE A 30 -6.598 1.622 8.258 1.00 0.00 H new ATOM 0 HD13 ILE A 30 -8.375 1.613 8.356 1.00 0.00 H new ATOM 474 N VAL A 31 -5.738 -0.010 3.264 1.00 0.00 N ATOM 475 CA VAL A 31 -5.759 -0.048 1.817 1.00 0.00 C ATOM 476 C VAL A 31 -6.331 -1.369 1.331 1.00 0.00 C ATOM 477 O VAL A 31 -5.887 -2.444 1.742 1.00 0.00 O ATOM 478 CB VAL A 31 -4.358 0.173 1.215 1.00 0.00 C ATOM 479 CG1 VAL A 31 -4.360 -0.122 -0.277 1.00 0.00 C ATOM 480 CG2 VAL A 31 -3.890 1.598 1.454 1.00 0.00 C ATOM 0 H VAL A 31 -5.306 -0.825 3.700 1.00 0.00 H new ATOM 0 HA VAL A 31 -6.398 0.768 1.480 1.00 0.00 H new ATOM 0 HB VAL A 31 -3.670 -0.513 1.709 1.00 0.00 H new ATOM 0 HG11 VAL A 31 -3.361 0.041 -0.681 1.00 0.00 H new ATOM 0 HG12 VAL A 31 -4.654 -1.158 -0.443 1.00 0.00 H new ATOM 0 HG13 VAL A 31 -5.066 0.540 -0.778 1.00 0.00 H new ATOM 0 HG21 VAL A 31 -2.899 1.733 1.021 1.00 0.00 H new ATOM 0 HG22 VAL A 31 -4.588 2.293 0.987 1.00 0.00 H new ATOM 0 HG23 VAL A 31 -3.847 1.792 2.526 1.00 0.00 H new ATOM 490 N ASP A 32 -7.327 -1.272 0.469 1.00 0.00 N ATOM 491 CA ASP A 32 -7.974 -2.443 -0.101 1.00 0.00 C ATOM 492 C ASP A 32 -7.319 -2.791 -1.427 1.00 0.00 C ATOM 493 O ASP A 32 -7.383 -2.010 -2.377 1.00 0.00 O ATOM 494 CB ASP A 32 -9.449 -2.147 -0.321 1.00 0.00 C ATOM 495 CG ASP A 32 -10.252 -3.366 -0.735 1.00 0.00 C ATOM 496 OD1 ASP A 32 -10.226 -4.380 -0.007 1.00 0.00 O ATOM 497 OD2 ASP A 32 -10.954 -3.286 -1.764 1.00 0.00 O ATOM 0 H ASP A 32 -7.710 -0.384 0.145 1.00 0.00 H new ATOM 0 HA ASP A 32 -7.871 -3.286 0.583 1.00 0.00 H new ATOM 0 HB2 ASP A 32 -9.871 -1.738 0.597 1.00 0.00 H new ATOM 0 HB3 ASP A 32 -9.548 -1.378 -1.088 1.00 0.00 H new ATOM 502 N VAL A 33 -6.700 -3.955 -1.486 1.00 0.00 N ATOM 503 CA VAL A 33 -5.953 -4.376 -2.657 1.00 0.00 C ATOM 504 C VAL A 33 -6.840 -5.124 -3.650 1.00 0.00 C ATOM 505 O VAL A 33 -7.555 -6.059 -3.294 1.00 0.00 O ATOM 506 CB VAL A 33 -4.728 -5.243 -2.266 1.00 0.00 C ATOM 507 CG1 VAL A 33 -5.107 -6.368 -1.317 1.00 0.00 C ATOM 508 CG2 VAL A 33 -4.053 -5.801 -3.503 1.00 0.00 C ATOM 0 H VAL A 33 -6.700 -4.634 -0.725 1.00 0.00 H new ATOM 0 HA VAL A 33 -5.589 -3.472 -3.144 1.00 0.00 H new ATOM 0 HB VAL A 33 -4.026 -4.594 -1.742 1.00 0.00 H new ATOM 0 HG11 VAL A 33 -4.219 -6.950 -1.069 1.00 0.00 H new ATOM 0 HG12 VAL A 33 -5.531 -5.947 -0.405 1.00 0.00 H new ATOM 0 HG13 VAL A 33 -5.843 -7.015 -1.795 1.00 0.00 H new ATOM 0 HG21 VAL A 33 -3.196 -6.406 -3.208 1.00 0.00 H new ATOM 0 HG22 VAL A 33 -4.760 -6.419 -4.056 1.00 0.00 H new ATOM 0 HG23 VAL A 33 -3.717 -4.980 -4.136 1.00 0.00 H new ATOM 518 N MET A 34 -6.782 -4.692 -4.904 1.00 0.00 N ATOM 519 CA MET A 34 -7.596 -5.271 -5.951 1.00 0.00 C ATOM 520 C MET A 34 -6.801 -6.248 -6.813 1.00 0.00 C ATOM 521 O MET A 34 -7.349 -7.246 -7.281 1.00 0.00 O ATOM 522 CB MET A 34 -8.263 -4.170 -6.799 1.00 0.00 C ATOM 523 CG MET A 34 -7.328 -3.200 -7.517 1.00 0.00 C ATOM 524 SD MET A 34 -6.437 -3.918 -8.915 1.00 0.00 S ATOM 525 CE MET A 34 -7.747 -4.705 -9.847 1.00 0.00 C ATOM 0 H MET A 34 -6.172 -3.936 -5.216 1.00 0.00 H new ATOM 0 HA MET A 34 -8.388 -5.848 -5.475 1.00 0.00 H new ATOM 0 HB2 MET A 34 -8.894 -4.651 -7.546 1.00 0.00 H new ATOM 0 HB3 MET A 34 -8.921 -3.592 -6.150 1.00 0.00 H new ATOM 0 HG2 MET A 34 -7.910 -2.349 -7.871 1.00 0.00 H new ATOM 0 HG3 MET A 34 -6.604 -2.815 -6.800 1.00 0.00 H new ATOM 0 HE1 MET A 34 -7.498 -4.691 -10.908 1.00 0.00 H new ATOM 0 HE2 MET A 34 -7.861 -5.737 -9.514 1.00 0.00 H new ATOM 0 HE3 MET A 34 -8.681 -4.167 -9.687 1.00 0.00 H new ATOM 535 N GLU A 35 -5.515 -5.978 -7.028 1.00 0.00 N ATOM 536 CA GLU A 35 -4.682 -6.900 -7.785 1.00 0.00 C ATOM 537 C GLU A 35 -3.359 -7.142 -7.075 1.00 0.00 C ATOM 538 O GLU A 35 -2.805 -6.250 -6.432 1.00 0.00 O ATOM 539 CB GLU A 35 -4.452 -6.405 -9.213 1.00 0.00 C ATOM 540 CG GLU A 35 -3.798 -7.454 -10.093 1.00 0.00 C ATOM 541 CD GLU A 35 -4.609 -8.734 -10.177 1.00 0.00 C ATOM 542 OE1 GLU A 35 -4.510 -9.567 -9.247 1.00 0.00 O ATOM 543 OE2 GLU A 35 -5.334 -8.924 -11.175 1.00 0.00 O ATOM 0 H GLU A 35 -5.036 -5.142 -6.694 1.00 0.00 H new ATOM 0 HA GLU A 35 -5.214 -7.849 -7.848 1.00 0.00 H new ATOM 0 HB2 GLU A 35 -5.406 -6.112 -9.651 1.00 0.00 H new ATOM 0 HB3 GLU A 35 -3.825 -5.514 -9.189 1.00 0.00 H new ATOM 0 HG2 GLU A 35 -3.662 -7.048 -11.095 1.00 0.00 H new ATOM 0 HG3 GLU A 35 -2.806 -7.682 -9.704 1.00 0.00 H new ATOM 550 N LYS A 36 -2.868 -8.362 -7.204 1.00 0.00 N ATOM 551 CA LYS A 36 -1.690 -8.802 -6.478 1.00 0.00 C ATOM 552 C LYS A 36 -0.559 -9.135 -7.443 1.00 0.00 C ATOM 553 O LYS A 36 -0.692 -10.033 -8.275 1.00 0.00 O ATOM 554 CB LYS A 36 -2.043 -10.026 -5.639 1.00 0.00 C ATOM 555 CG LYS A 36 -3.176 -9.780 -4.655 1.00 0.00 C ATOM 556 CD LYS A 36 -3.563 -11.054 -3.923 1.00 0.00 C ATOM 557 CE LYS A 36 -4.181 -12.084 -4.862 1.00 0.00 C ATOM 558 NZ LYS A 36 -5.565 -11.713 -5.280 1.00 0.00 N ATOM 0 H LYS A 36 -3.273 -9.073 -7.813 1.00 0.00 H new ATOM 0 HA LYS A 36 -1.353 -7.997 -5.824 1.00 0.00 H new ATOM 0 HB2 LYS A 36 -2.320 -10.844 -6.303 1.00 0.00 H new ATOM 0 HB3 LYS A 36 -1.158 -10.348 -5.089 1.00 0.00 H new ATOM 0 HG2 LYS A 36 -2.874 -9.021 -3.933 1.00 0.00 H new ATOM 0 HG3 LYS A 36 -4.042 -9.387 -5.187 1.00 0.00 H new ATOM 0 HD2 LYS A 36 -2.681 -11.481 -3.446 1.00 0.00 H new ATOM 0 HD3 LYS A 36 -4.271 -10.816 -3.129 1.00 0.00 H new ATOM 0 HE2 LYS A 36 -3.553 -12.189 -5.747 1.00 0.00 H new ATOM 0 HE3 LYS A 36 -4.201 -13.056 -4.369 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 -5.968 -12.475 -5.862 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 -6.156 -11.572 -4.436 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 -5.536 -10.833 -5.833 1.00 0.00 H new ATOM 572 N CYS A 37 0.545 -8.409 -7.340 1.00 0.00 N ATOM 573 CA CYS A 37 1.694 -8.637 -8.209 1.00 0.00 C ATOM 574 C CYS A 37 2.601 -9.716 -7.630 1.00 0.00 C ATOM 575 O CYS A 37 2.570 -9.994 -6.430 1.00 0.00 O ATOM 576 CB CYS A 37 2.489 -7.350 -8.381 1.00 0.00 C ATOM 577 SG CYS A 37 1.509 -5.945 -8.964 1.00 0.00 S ATOM 0 H CYS A 37 0.671 -7.656 -6.663 1.00 0.00 H new ATOM 0 HA CYS A 37 1.323 -8.967 -9.179 1.00 0.00 H new ATOM 0 HB2 CYS A 37 2.946 -7.088 -7.427 1.00 0.00 H new ATOM 0 HB3 CYS A 37 3.301 -7.529 -9.085 1.00 0.00 H new ATOM 0 HG CYS A 37 1.242 -5.158 -7.965 1.00 0.00 H new ATOM 583 N ASP A 38 3.423 -10.304 -8.492 1.00 0.00 N ATOM 584 CA ASP A 38 4.334 -11.372 -8.087 1.00 0.00 C ATOM 585 C ASP A 38 5.461 -10.828 -7.226 1.00 0.00 C ATOM 586 O ASP A 38 6.015 -11.538 -6.386 1.00 0.00 O ATOM 587 CB ASP A 38 4.929 -12.072 -9.312 1.00 0.00 C ATOM 588 CG ASP A 38 3.908 -12.877 -10.084 1.00 0.00 C ATOM 589 OD1 ASP A 38 3.271 -12.315 -11.001 1.00 0.00 O ATOM 590 OD2 ASP A 38 3.741 -14.077 -9.786 1.00 0.00 O ATOM 0 H ASP A 38 3.478 -10.059 -9.481 1.00 0.00 H new ATOM 0 HA ASP A 38 3.757 -12.091 -7.506 1.00 0.00 H new ATOM 0 HB2 ASP A 38 5.370 -11.325 -9.972 1.00 0.00 H new ATOM 0 HB3 ASP A 38 5.736 -12.730 -8.991 1.00 0.00 H new ATOM 595 N ASP A 39 5.786 -9.558 -7.425 1.00 0.00 N ATOM 596 CA ASP A 39 6.899 -8.934 -6.727 1.00 0.00 C ATOM 597 C ASP A 39 6.534 -8.522 -5.303 1.00 0.00 C ATOM 598 O ASP A 39 7.404 -8.113 -4.533 1.00 0.00 O ATOM 599 CB ASP A 39 7.400 -7.725 -7.516 1.00 0.00 C ATOM 600 CG ASP A 39 6.307 -6.728 -7.854 1.00 0.00 C ATOM 601 OD1 ASP A 39 5.456 -6.442 -6.992 1.00 0.00 O ATOM 602 OD2 ASP A 39 6.286 -6.245 -9.004 1.00 0.00 O ATOM 0 H ASP A 39 5.292 -8.938 -8.067 1.00 0.00 H new ATOM 0 HA ASP A 39 7.694 -9.676 -6.652 1.00 0.00 H new ATOM 0 HB2 ASP A 39 8.175 -7.221 -6.939 1.00 0.00 H new ATOM 0 HB3 ASP A 39 7.864 -8.071 -8.440 1.00 0.00 H new ATOM 607 N GLY A 40 5.256 -8.613 -4.951 1.00 0.00 N ATOM 608 CA GLY A 40 4.865 -8.394 -3.573 1.00 0.00 C ATOM 609 C GLY A 40 4.275 -7.022 -3.357 1.00 0.00 C ATOM 610 O GLY A 40 3.748 -6.724 -2.283 1.00 0.00 O ATOM 0 H GLY A 40 4.491 -8.832 -5.589 1.00 0.00 H new ATOM 0 HA2 GLY A 40 4.137 -9.150 -3.279 1.00 0.00 H new ATOM 0 HA3 GLY A 40 5.734 -8.520 -2.927 1.00 0.00 H new ATOM 614 N TRP A 41 4.379 -6.172 -4.364 1.00 0.00 N ATOM 615 CA TRP A 41 3.721 -4.886 -4.321 1.00 0.00 C ATOM 616 C TRP A 41 2.327 -5.069 -4.901 1.00 0.00 C ATOM 617 O TRP A 41 2.150 -5.805 -5.866 1.00 0.00 O ATOM 618 CB TRP A 41 4.503 -3.831 -5.111 1.00 0.00 C ATOM 619 CG TRP A 41 6.000 -3.902 -4.951 1.00 0.00 C ATOM 620 CD1 TRP A 41 6.920 -3.727 -5.945 1.00 0.00 C ATOM 621 CD2 TRP A 41 6.758 -4.174 -3.752 1.00 0.00 C ATOM 622 NE1 TRP A 41 8.192 -3.868 -5.450 1.00 0.00 N ATOM 623 CE2 TRP A 41 8.122 -4.144 -4.112 1.00 0.00 C ATOM 624 CE3 TRP A 41 6.428 -4.437 -2.416 1.00 0.00 C ATOM 625 CZ2 TRP A 41 9.142 -4.361 -3.188 1.00 0.00 C ATOM 626 CZ3 TRP A 41 7.442 -4.658 -1.507 1.00 0.00 C ATOM 627 CH2 TRP A 41 8.784 -4.618 -1.895 1.00 0.00 C ATOM 0 H TRP A 41 4.911 -6.351 -5.216 1.00 0.00 H new ATOM 0 HA TRP A 41 3.667 -4.529 -3.293 1.00 0.00 H new ATOM 0 HB2 TRP A 41 4.259 -3.935 -6.168 1.00 0.00 H new ATOM 0 HB3 TRP A 41 4.165 -2.842 -4.802 1.00 0.00 H new ATOM 0 HD1 TRP A 41 6.680 -3.508 -6.975 1.00 0.00 H new ATOM 0 HE1 TRP A 41 9.051 -3.781 -5.992 1.00 0.00 H new ATOM 0 HE3 TRP A 41 5.395 -4.466 -2.102 1.00 0.00 H new ATOM 0 HZ2 TRP A 41 10.180 -4.327 -3.484 1.00 0.00 H new ATOM 0 HZ3 TRP A 41 7.194 -4.866 -0.477 1.00 0.00 H new ATOM 0 HH2 TRP A 41 9.553 -4.794 -1.158 1.00 0.00 H new ATOM 638 N PHE A 42 1.339 -4.437 -4.309 1.00 0.00 N ATOM 639 CA PHE A 42 -0.035 -4.705 -4.666 1.00 0.00 C ATOM 640 C PHE A 42 -0.738 -3.435 -5.121 1.00 0.00 C ATOM 641 O PHE A 42 -0.244 -2.336 -4.905 1.00 0.00 O ATOM 642 CB PHE A 42 -0.762 -5.311 -3.469 1.00 0.00 C ATOM 643 CG PHE A 42 -0.154 -6.591 -2.955 1.00 0.00 C ATOM 644 CD1 PHE A 42 0.340 -7.554 -3.826 1.00 0.00 C ATOM 645 CD2 PHE A 42 -0.086 -6.833 -1.593 1.00 0.00 C ATOM 646 CE1 PHE A 42 0.887 -8.728 -3.346 1.00 0.00 C ATOM 647 CE2 PHE A 42 0.463 -8.005 -1.107 1.00 0.00 C ATOM 648 CZ PHE A 42 0.949 -8.953 -1.984 1.00 0.00 C ATOM 0 H PHE A 42 1.461 -3.735 -3.579 1.00 0.00 H new ATOM 0 HA PHE A 42 -0.049 -5.411 -5.496 1.00 0.00 H new ATOM 0 HB2 PHE A 42 -0.778 -4.580 -2.661 1.00 0.00 H new ATOM 0 HB3 PHE A 42 -1.799 -5.501 -3.747 1.00 0.00 H new ATOM 0 HD1 PHE A 42 0.296 -7.383 -4.891 1.00 0.00 H new ATOM 0 HD2 PHE A 42 -0.467 -6.096 -0.901 1.00 0.00 H new ATOM 0 HE1 PHE A 42 1.266 -9.469 -4.034 1.00 0.00 H new ATOM 0 HE2 PHE A 42 0.511 -8.178 -0.042 1.00 0.00 H new ATOM 0 HZ PHE A 42 1.377 -9.870 -1.606 1.00 0.00 H new ATOM 658 N VAL A 43 -1.883 -3.589 -5.758 1.00 0.00 N ATOM 659 CA VAL A 43 -2.655 -2.443 -6.212 1.00 0.00 C ATOM 660 C VAL A 43 -3.942 -2.307 -5.419 1.00 0.00 C ATOM 661 O VAL A 43 -4.664 -3.276 -5.248 1.00 0.00 O ATOM 662 CB VAL A 43 -2.978 -2.537 -7.721 1.00 0.00 C ATOM 663 CG1 VAL A 43 -4.211 -1.723 -8.076 1.00 0.00 C ATOM 664 CG2 VAL A 43 -1.805 -2.026 -8.509 1.00 0.00 C ATOM 0 H VAL A 43 -2.301 -4.494 -5.974 1.00 0.00 H new ATOM 0 HA VAL A 43 -2.041 -1.557 -6.047 1.00 0.00 H new ATOM 0 HB VAL A 43 -3.176 -3.581 -7.964 1.00 0.00 H new ATOM 0 HG11 VAL A 43 -4.410 -1.811 -9.144 1.00 0.00 H new ATOM 0 HG12 VAL A 43 -5.068 -2.097 -7.515 1.00 0.00 H new ATOM 0 HG13 VAL A 43 -4.041 -0.676 -7.824 1.00 0.00 H new ATOM 0 HG21 VAL A 43 -2.027 -2.090 -9.574 1.00 0.00 H new ATOM 0 HG22 VAL A 43 -1.611 -0.988 -8.240 1.00 0.00 H new ATOM 0 HG23 VAL A 43 -0.925 -2.629 -8.285 1.00 0.00 H new ATOM 674 N GLY A 44 -4.227 -1.100 -4.954 1.00 0.00 N ATOM 675 CA GLY A 44 -5.435 -0.877 -4.179 1.00 0.00 C ATOM 676 C GLY A 44 -5.727 0.589 -3.943 1.00 0.00 C ATOM 677 O GLY A 44 -5.211 1.456 -4.650 1.00 0.00 O ATOM 0 H GLY A 44 -3.648 -0.273 -5.097 1.00 0.00 H new ATOM 0 HA2 GLY A 44 -6.280 -1.331 -4.696 1.00 0.00 H new ATOM 0 HA3 GLY A 44 -5.341 -1.382 -3.218 1.00 0.00 H new ATOM 681 N THR A 45 -6.545 0.862 -2.939 1.00 0.00 N ATOM 682 CA THR A 45 -7.041 2.202 -2.686 1.00 0.00 C ATOM 683 C THR A 45 -6.894 2.584 -1.216 1.00 0.00 C ATOM 684 O THR A 45 -7.120 1.764 -0.327 1.00 0.00 O ATOM 685 CB THR A 45 -8.521 2.289 -3.091 1.00 0.00 C ATOM 686 OG1 THR A 45 -8.661 1.969 -4.479 1.00 0.00 O ATOM 687 CG2 THR A 45 -9.102 3.666 -2.824 1.00 0.00 C ATOM 0 H THR A 45 -6.882 0.161 -2.279 1.00 0.00 H new ATOM 0 HA THR A 45 -6.448 2.898 -3.279 1.00 0.00 H new ATOM 0 HB THR A 45 -9.073 1.572 -2.484 1.00 0.00 H new ATOM 0 HG1 THR A 45 -9.606 2.024 -4.734 1.00 0.00 H new ATOM 0 HG21 THR A 45 -10.150 3.683 -3.125 1.00 0.00 H new ATOM 0 HG22 THR A 45 -9.026 3.893 -1.761 1.00 0.00 H new ATOM 0 HG23 THR A 45 -8.548 4.411 -3.395 1.00 0.00 H new ATOM 695 N SER A 46 -6.524 3.835 -0.980 1.00 0.00 N ATOM 696 CA SER A 46 -6.365 4.357 0.369 1.00 0.00 C ATOM 697 C SER A 46 -7.731 4.597 1.004 1.00 0.00 C ATOM 698 O SER A 46 -8.621 5.154 0.375 1.00 0.00 O ATOM 699 CB SER A 46 -5.585 5.672 0.322 1.00 0.00 C ATOM 700 OG SER A 46 -5.390 6.210 1.622 1.00 0.00 O ATOM 0 H SER A 46 -6.326 4.514 -1.715 1.00 0.00 H new ATOM 0 HA SER A 46 -5.818 3.629 0.968 1.00 0.00 H new ATOM 0 HB2 SER A 46 -4.618 5.506 -0.152 1.00 0.00 H new ATOM 0 HB3 SER A 46 -6.122 6.393 -0.294 1.00 0.00 H new ATOM 0 HG SER A 46 -5.085 5.502 2.227 1.00 0.00 H new ATOM 706 N ARG A 47 -7.901 4.155 2.239 1.00 0.00 N ATOM 707 CA ARG A 47 -9.150 4.357 2.964 1.00 0.00 C ATOM 708 C ARG A 47 -9.322 5.823 3.370 1.00 0.00 C ATOM 709 O ARG A 47 -10.440 6.314 3.491 1.00 0.00 O ATOM 710 CB ARG A 47 -9.181 3.461 4.200 1.00 0.00 C ATOM 711 CG ARG A 47 -10.554 3.319 4.830 1.00 0.00 C ATOM 712 CD ARG A 47 -10.494 2.445 6.072 1.00 0.00 C ATOM 713 NE ARG A 47 -11.802 2.299 6.713 1.00 0.00 N ATOM 714 CZ ARG A 47 -11.995 2.345 8.033 1.00 0.00 C ATOM 715 NH1 ARG A 47 -10.976 2.590 8.849 1.00 0.00 N ATOM 716 NH2 ARG A 47 -13.210 2.155 8.538 1.00 0.00 N ATOM 0 H ARG A 47 -7.187 3.651 2.765 1.00 0.00 H new ATOM 0 HA ARG A 47 -9.976 4.092 2.305 1.00 0.00 H new ATOM 0 HB2 ARG A 47 -8.815 2.471 3.927 1.00 0.00 H new ATOM 0 HB3 ARG A 47 -8.492 3.862 4.943 1.00 0.00 H new ATOM 0 HG2 ARG A 47 -10.942 4.303 5.092 1.00 0.00 H new ATOM 0 HG3 ARG A 47 -11.246 2.885 4.108 1.00 0.00 H new ATOM 0 HD2 ARG A 47 -10.112 1.460 5.802 1.00 0.00 H new ATOM 0 HD3 ARG A 47 -9.790 2.876 6.783 1.00 0.00 H new ATOM 0 HE ARG A 47 -12.615 2.153 6.115 1.00 0.00 H new ATOM 0 HH11 ARG A 47 -10.043 2.744 8.467 1.00 0.00 H new ATOM 0 HH12 ARG A 47 -11.127 2.624 9.857 1.00 0.00 H new ATOM 0 HH21 ARG A 47 -13.998 1.973 7.916 1.00 0.00 H new ATOM 0 HH22 ARG A 47 -13.354 2.191 9.547 1.00 0.00 H new ATOM 730 N ARG A 48 -8.205 6.511 3.583 1.00 0.00 N ATOM 731 CA ARG A 48 -8.230 7.901 4.027 1.00 0.00 C ATOM 732 C ARG A 48 -8.563 8.860 2.885 1.00 0.00 C ATOM 733 O ARG A 48 -9.428 9.726 3.017 1.00 0.00 O ATOM 734 CB ARG A 48 -6.867 8.273 4.613 1.00 0.00 C ATOM 735 CG ARG A 48 -6.742 9.724 5.042 1.00 0.00 C ATOM 736 CD ARG A 48 -5.298 10.056 5.371 1.00 0.00 C ATOM 737 NE ARG A 48 -5.099 11.457 5.739 1.00 0.00 N ATOM 738 CZ ARG A 48 -4.014 12.163 5.413 1.00 0.00 C ATOM 739 NH1 ARG A 48 -3.052 11.612 4.678 1.00 0.00 N ATOM 740 NH2 ARG A 48 -3.893 13.418 5.826 1.00 0.00 N ATOM 0 H ARG A 48 -7.268 6.128 3.455 1.00 0.00 H new ATOM 0 HA ARG A 48 -9.010 7.993 4.783 1.00 0.00 H new ATOM 0 HB2 ARG A 48 -6.669 7.634 5.474 1.00 0.00 H new ATOM 0 HB3 ARG A 48 -6.096 8.058 3.873 1.00 0.00 H new ATOM 0 HG2 ARG A 48 -7.100 10.377 4.246 1.00 0.00 H new ATOM 0 HG3 ARG A 48 -7.372 9.908 5.913 1.00 0.00 H new ATOM 0 HD2 ARG A 48 -4.964 9.421 6.191 1.00 0.00 H new ATOM 0 HD3 ARG A 48 -4.672 9.821 4.510 1.00 0.00 H new ATOM 0 HE ARG A 48 -5.831 11.922 6.276 1.00 0.00 H new ATOM 0 HH11 ARG A 48 -3.142 10.647 4.361 1.00 0.00 H new ATOM 0 HH12 ARG A 48 -2.225 12.155 4.431 1.00 0.00 H new ATOM 0 HH21 ARG A 48 -4.628 13.842 6.392 1.00 0.00 H new ATOM 0 HH22 ARG A 48 -3.065 13.959 5.578 1.00 0.00 H new ATOM 754 N THR A 49 -7.872 8.706 1.770 1.00 0.00 N ATOM 755 CA THR A 49 -7.976 9.659 0.675 1.00 0.00 C ATOM 756 C THR A 49 -8.672 9.053 -0.549 1.00 0.00 C ATOM 757 O THR A 49 -9.054 9.758 -1.480 1.00 0.00 O ATOM 758 CB THR A 49 -6.574 10.222 0.317 1.00 0.00 C ATOM 759 OG1 THR A 49 -6.504 10.628 -1.052 1.00 0.00 O ATOM 760 CG2 THR A 49 -5.480 9.211 0.613 1.00 0.00 C ATOM 0 H THR A 49 -7.232 7.931 1.597 1.00 0.00 H new ATOM 0 HA THR A 49 -8.602 10.487 1.008 1.00 0.00 H new ATOM 0 HB THR A 49 -6.416 11.099 0.944 1.00 0.00 H new ATOM 0 HG1 THR A 49 -5.609 10.979 -1.244 1.00 0.00 H new ATOM 0 HG21 THR A 49 -4.511 9.636 0.351 1.00 0.00 H new ATOM 0 HG22 THR A 49 -5.492 8.962 1.674 1.00 0.00 H new ATOM 0 HG23 THR A 49 -5.650 8.308 0.026 1.00 0.00 H new ATOM 768 N LYS A 50 -8.874 7.737 -0.503 1.00 0.00 N ATOM 769 CA LYS A 50 -9.575 6.997 -1.556 1.00 0.00 C ATOM 770 C LYS A 50 -8.855 7.104 -2.896 1.00 0.00 C ATOM 771 O LYS A 50 -9.482 7.105 -3.953 1.00 0.00 O ATOM 772 CB LYS A 50 -11.034 7.454 -1.703 1.00 0.00 C ATOM 773 CG LYS A 50 -11.863 7.376 -0.420 1.00 0.00 C ATOM 774 CD LYS A 50 -11.695 6.055 0.328 1.00 0.00 C ATOM 775 CE LYS A 50 -11.870 4.839 -0.571 1.00 0.00 C ATOM 776 NZ LYS A 50 -13.198 4.800 -1.239 1.00 0.00 N ATOM 0 H LYS A 50 -8.555 7.150 0.268 1.00 0.00 H new ATOM 0 HA LYS A 50 -9.576 5.951 -1.249 1.00 0.00 H new ATOM 0 HB2 LYS A 50 -11.043 8.483 -2.063 1.00 0.00 H new ATOM 0 HB3 LYS A 50 -11.516 6.845 -2.468 1.00 0.00 H new ATOM 0 HG2 LYS A 50 -11.579 8.197 0.238 1.00 0.00 H new ATOM 0 HG3 LYS A 50 -12.916 7.515 -0.667 1.00 0.00 H new ATOM 0 HD2 LYS A 50 -10.705 6.024 0.783 1.00 0.00 H new ATOM 0 HD3 LYS A 50 -12.421 6.008 1.140 1.00 0.00 H new ATOM 0 HE2 LYS A 50 -11.087 4.838 -1.329 1.00 0.00 H new ATOM 0 HE3 LYS A 50 -11.740 3.933 0.022 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 -13.280 3.926 -1.797 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 -13.949 4.824 -0.520 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 -13.295 5.623 -1.868 1.00 0.00 H new ATOM 790 N GLN A 51 -7.533 7.162 -2.844 1.00 0.00 N ATOM 791 CA GLN A 51 -6.730 7.199 -4.053 1.00 0.00 C ATOM 792 C GLN A 51 -6.419 5.782 -4.493 1.00 0.00 C ATOM 793 O GLN A 51 -6.265 4.891 -3.656 1.00 0.00 O ATOM 794 CB GLN A 51 -5.441 8.003 -3.840 1.00 0.00 C ATOM 795 CG GLN A 51 -4.863 7.893 -2.441 1.00 0.00 C ATOM 796 CD GLN A 51 -3.614 8.734 -2.255 1.00 0.00 C ATOM 797 OE1 GLN A 51 -3.445 9.770 -2.897 1.00 0.00 O ATOM 798 NE2 GLN A 51 -2.739 8.305 -1.358 1.00 0.00 N ATOM 0 H GLN A 51 -6.995 7.184 -1.977 1.00 0.00 H new ATOM 0 HA GLN A 51 -7.297 7.701 -4.837 1.00 0.00 H new ATOM 0 HB2 GLN A 51 -4.693 7.666 -4.558 1.00 0.00 H new ATOM 0 HB3 GLN A 51 -5.641 9.052 -4.057 1.00 0.00 H new ATOM 0 HG2 GLN A 51 -5.616 8.203 -1.716 1.00 0.00 H new ATOM 0 HG3 GLN A 51 -4.628 6.850 -2.231 1.00 0.00 H new ATOM 0 HE21 GLN A 51 -2.916 7.441 -0.846 1.00 0.00 H new ATOM 0 HE22 GLN A 51 -1.889 8.839 -1.179 1.00 0.00 H new ATOM 807 N PHE A 52 -6.346 5.575 -5.791 1.00 0.00 N ATOM 808 CA PHE A 52 -6.164 4.246 -6.344 1.00 0.00 C ATOM 809 C PHE A 52 -4.851 4.149 -7.105 1.00 0.00 C ATOM 810 O PHE A 52 -4.577 4.939 -8.007 1.00 0.00 O ATOM 811 CB PHE A 52 -7.347 3.901 -7.251 1.00 0.00 C ATOM 812 CG PHE A 52 -7.207 2.609 -8.010 1.00 0.00 C ATOM 813 CD1 PHE A 52 -6.954 1.419 -7.350 1.00 0.00 C ATOM 814 CD2 PHE A 52 -7.345 2.586 -9.387 1.00 0.00 C ATOM 815 CE1 PHE A 52 -6.840 0.236 -8.048 1.00 0.00 C ATOM 816 CE2 PHE A 52 -7.233 1.404 -10.091 1.00 0.00 C ATOM 817 CZ PHE A 52 -6.982 0.227 -9.421 1.00 0.00 C ATOM 0 H PHE A 52 -6.410 6.316 -6.489 1.00 0.00 H new ATOM 0 HA PHE A 52 -6.124 3.526 -5.526 1.00 0.00 H new ATOM 0 HB2 PHE A 52 -8.250 3.852 -6.643 1.00 0.00 H new ATOM 0 HB3 PHE A 52 -7.487 4.712 -7.966 1.00 0.00 H new ATOM 0 HD1 PHE A 52 -6.845 1.417 -6.276 1.00 0.00 H new ATOM 0 HD2 PHE A 52 -7.543 3.505 -9.918 1.00 0.00 H new ATOM 0 HE1 PHE A 52 -6.639 -0.685 -7.520 1.00 0.00 H new ATOM 0 HE2 PHE A 52 -7.342 1.402 -11.165 1.00 0.00 H new ATOM 0 HZ PHE A 52 -6.897 -0.700 -9.968 1.00 0.00 H new ATOM 827 N GLY A 53 -4.056 3.162 -6.737 1.00 0.00 N ATOM 828 CA GLY A 53 -2.772 2.959 -7.365 1.00 0.00 C ATOM 829 C GLY A 53 -2.086 1.726 -6.840 1.00 0.00 C ATOM 830 O GLY A 53 -2.736 0.805 -6.344 1.00 0.00 O ATOM 0 H GLY A 53 -4.281 2.489 -6.004 1.00 0.00 H new ATOM 0 HA2 GLY A 53 -2.904 2.871 -8.443 1.00 0.00 H new ATOM 0 HA3 GLY A 53 -2.140 3.830 -7.191 1.00 0.00 H new ATOM 834 N THR A 54 -0.774 1.720 -6.932 1.00 0.00 N ATOM 835 CA THR A 54 0.025 0.594 -6.491 1.00 0.00 C ATOM 836 C THR A 54 0.756 0.928 -5.198 1.00 0.00 C ATOM 837 O THR A 54 1.249 2.031 -5.022 1.00 0.00 O ATOM 838 CB THR A 54 1.039 0.200 -7.580 1.00 0.00 C ATOM 839 OG1 THR A 54 2.005 -0.732 -7.077 1.00 0.00 O ATOM 840 CG2 THR A 54 1.734 1.432 -8.134 1.00 0.00 C ATOM 0 H THR A 54 -0.230 2.494 -7.314 1.00 0.00 H new ATOM 0 HA THR A 54 -0.643 -0.247 -6.306 1.00 0.00 H new ATOM 0 HB THR A 54 0.489 -0.285 -8.387 1.00 0.00 H new ATOM 0 HG1 THR A 54 2.635 -0.966 -7.790 1.00 0.00 H new ATOM 0 HG21 THR A 54 2.447 1.133 -8.902 1.00 0.00 H new ATOM 0 HG22 THR A 54 0.993 2.103 -8.568 1.00 0.00 H new ATOM 0 HG23 THR A 54 2.261 1.945 -7.330 1.00 0.00 H new ATOM 848 N PHE A 55 0.816 -0.022 -4.293 1.00 0.00 N ATOM 849 CA PHE A 55 1.477 0.179 -3.019 1.00 0.00 C ATOM 850 C PHE A 55 2.235 -1.077 -2.633 1.00 0.00 C ATOM 851 O PHE A 55 1.764 -2.190 -2.848 1.00 0.00 O ATOM 852 CB PHE A 55 0.463 0.527 -1.916 1.00 0.00 C ATOM 853 CG PHE A 55 -0.468 -0.603 -1.570 1.00 0.00 C ATOM 854 CD1 PHE A 55 -1.477 -0.977 -2.439 1.00 0.00 C ATOM 855 CD2 PHE A 55 -0.321 -1.301 -0.380 1.00 0.00 C ATOM 856 CE1 PHE A 55 -2.322 -2.026 -2.135 1.00 0.00 C ATOM 857 CE2 PHE A 55 -1.166 -2.350 -0.067 1.00 0.00 C ATOM 858 CZ PHE A 55 -2.167 -2.714 -0.948 1.00 0.00 C ATOM 0 H PHE A 55 0.412 -0.950 -4.415 1.00 0.00 H new ATOM 0 HA PHE A 55 2.171 1.013 -3.123 1.00 0.00 H new ATOM 0 HB2 PHE A 55 1.005 0.827 -1.019 1.00 0.00 H new ATOM 0 HB3 PHE A 55 -0.126 1.387 -2.235 1.00 0.00 H new ATOM 0 HD1 PHE A 55 -1.606 -0.441 -3.368 1.00 0.00 H new ATOM 0 HD2 PHE A 55 0.462 -1.022 0.310 1.00 0.00 H new ATOM 0 HE1 PHE A 55 -3.103 -2.308 -2.825 1.00 0.00 H new ATOM 0 HE2 PHE A 55 -1.044 -2.884 0.864 1.00 0.00 H new ATOM 0 HZ PHE A 55 -2.827 -3.535 -0.708 1.00 0.00 H new ATOM 868 N PRO A 56 3.430 -0.919 -2.077 1.00 0.00 N ATOM 869 CA PRO A 56 4.200 -2.042 -1.563 1.00 0.00 C ATOM 870 C PRO A 56 3.474 -2.732 -0.414 1.00 0.00 C ATOM 871 O PRO A 56 3.402 -2.196 0.694 1.00 0.00 O ATOM 872 CB PRO A 56 5.500 -1.404 -1.068 1.00 0.00 C ATOM 873 CG PRO A 56 5.559 -0.073 -1.738 1.00 0.00 C ATOM 874 CD PRO A 56 4.133 0.359 -1.919 1.00 0.00 C ATOM 0 HA PRO A 56 4.363 -2.810 -2.319 1.00 0.00 H new ATOM 0 HB2 PRO A 56 5.500 -1.300 0.017 1.00 0.00 H new ATOM 0 HB3 PRO A 56 6.364 -2.016 -1.329 1.00 0.00 H new ATOM 0 HG2 PRO A 56 6.111 0.645 -1.132 1.00 0.00 H new ATOM 0 HG3 PRO A 56 6.072 -0.141 -2.698 1.00 0.00 H new ATOM 0 HD2 PRO A 56 3.767 0.920 -1.059 1.00 0.00 H new ATOM 0 HD3 PRO A 56 4.011 1.000 -2.792 1.00 0.00 H new ATOM 882 N GLY A 57 2.950 -3.929 -0.674 1.00 0.00 N ATOM 883 CA GLY A 57 2.213 -4.660 0.348 1.00 0.00 C ATOM 884 C GLY A 57 3.136 -5.311 1.357 1.00 0.00 C ATOM 885 O GLY A 57 2.802 -6.323 1.970 1.00 0.00 O ATOM 0 H GLY A 57 3.022 -4.406 -1.573 1.00 0.00 H new ATOM 0 HA2 GLY A 57 1.535 -3.979 0.863 1.00 0.00 H new ATOM 0 HA3 GLY A 57 1.597 -5.424 -0.126 1.00 0.00 H new ATOM 889 N ASN A 58 4.300 -4.713 1.517 1.00 0.00 N ATOM 890 CA ASN A 58 5.280 -5.151 2.490 1.00 0.00 C ATOM 891 C ASN A 58 5.097 -4.345 3.769 1.00 0.00 C ATOM 892 O ASN A 58 5.612 -4.692 4.830 1.00 0.00 O ATOM 893 CB ASN A 58 6.685 -4.933 1.919 1.00 0.00 C ATOM 894 CG ASN A 58 7.770 -5.630 2.717 1.00 0.00 C ATOM 895 OD1 ASN A 58 8.360 -5.052 3.631 1.00 0.00 O ATOM 896 ND2 ASN A 58 8.052 -6.872 2.360 1.00 0.00 N ATOM 0 H ASN A 58 4.594 -3.903 0.971 1.00 0.00 H new ATOM 0 HA ASN A 58 5.149 -6.210 2.712 1.00 0.00 H new ATOM 0 HB2 ASN A 58 6.712 -5.293 0.890 1.00 0.00 H new ATOM 0 HB3 ASN A 58 6.896 -3.864 1.888 1.00 0.00 H new ATOM 0 HD21 ASN A 58 8.783 -7.389 2.848 1.00 0.00 H new ATOM 0 HD22 ASN A 58 7.538 -7.312 1.597 1.00 0.00 H new ATOM 903 N TYR A 59 4.329 -3.268 3.648 1.00 0.00 N ATOM 904 CA TYR A 59 4.111 -2.341 4.750 1.00 0.00 C ATOM 905 C TYR A 59 2.663 -2.377 5.211 1.00 0.00 C ATOM 906 O TYR A 59 2.172 -1.411 5.788 1.00 0.00 O ATOM 907 CB TYR A 59 4.455 -0.916 4.312 1.00 0.00 C ATOM 908 CG TYR A 59 5.842 -0.762 3.739 1.00 0.00 C ATOM 909 CD1 TYR A 59 6.972 -0.851 4.542 1.00 0.00 C ATOM 910 CD2 TYR A 59 6.017 -0.522 2.385 1.00 0.00 C ATOM 911 CE1 TYR A 59 8.238 -0.708 4.004 1.00 0.00 C ATOM 912 CE2 TYR A 59 7.273 -0.379 1.842 1.00 0.00 C ATOM 913 CZ TYR A 59 8.382 -0.472 2.654 1.00 0.00 C ATOM 914 OH TYR A 59 9.638 -0.322 2.109 1.00 0.00 O ATOM 0 H TYR A 59 3.843 -3.015 2.788 1.00 0.00 H new ATOM 0 HA TYR A 59 4.756 -2.644 5.575 1.00 0.00 H new ATOM 0 HB2 TYR A 59 3.728 -0.592 3.567 1.00 0.00 H new ATOM 0 HB3 TYR A 59 4.352 -0.250 5.169 1.00 0.00 H new ATOM 0 HD1 TYR A 59 6.860 -1.034 5.600 1.00 0.00 H new ATOM 0 HD2 TYR A 59 5.151 -0.446 1.744 1.00 0.00 H new ATOM 0 HE1 TYR A 59 9.109 -0.781 4.638 1.00 0.00 H new ATOM 0 HE2 TYR A 59 7.389 -0.195 0.784 1.00 0.00 H new ATOM 0 HH TYR A 59 9.754 0.602 1.804 1.00 0.00 H new ATOM 924 N VAL A 60 1.983 -3.482 4.959 1.00 0.00 N ATOM 925 CA VAL A 60 0.573 -3.604 5.303 1.00 0.00 C ATOM 926 C VAL A 60 0.281 -4.999 5.843 1.00 0.00 C ATOM 927 O VAL A 60 1.004 -5.951 5.550 1.00 0.00 O ATOM 928 CB VAL A 60 -0.350 -3.287 4.101 1.00 0.00 C ATOM 929 CG1 VAL A 60 -0.277 -1.811 3.735 1.00 0.00 C ATOM 930 CG2 VAL A 60 0.015 -4.143 2.903 1.00 0.00 C ATOM 0 H VAL A 60 2.383 -4.310 4.517 1.00 0.00 H new ATOM 0 HA VAL A 60 0.361 -2.867 6.077 1.00 0.00 H new ATOM 0 HB VAL A 60 -1.374 -3.519 4.395 1.00 0.00 H new ATOM 0 HG11 VAL A 60 -0.934 -1.613 2.888 1.00 0.00 H new ATOM 0 HG12 VAL A 60 -0.592 -1.209 4.587 1.00 0.00 H new ATOM 0 HG13 VAL A 60 0.748 -1.553 3.467 1.00 0.00 H new ATOM 0 HG21 VAL A 60 -0.646 -3.904 2.070 1.00 0.00 H new ATOM 0 HG22 VAL A 60 1.048 -3.945 2.615 1.00 0.00 H new ATOM 0 HG23 VAL A 60 -0.094 -5.196 3.162 1.00 0.00 H new ATOM 940 N LYS A 61 -0.778 -5.106 6.627 1.00 0.00 N ATOM 941 CA LYS A 61 -1.084 -6.326 7.359 1.00 0.00 C ATOM 942 C LYS A 61 -2.525 -6.760 7.098 1.00 0.00 C ATOM 943 O LYS A 61 -3.413 -5.918 6.947 1.00 0.00 O ATOM 944 CB LYS A 61 -0.866 -6.071 8.846 1.00 0.00 C ATOM 945 CG LYS A 61 -1.843 -5.068 9.442 1.00 0.00 C ATOM 946 CD LYS A 61 -1.247 -4.290 10.603 1.00 0.00 C ATOM 947 CE LYS A 61 -0.473 -5.182 11.554 1.00 0.00 C ATOM 948 NZ LYS A 61 -0.124 -4.469 12.810 1.00 0.00 N ATOM 0 H LYS A 61 -1.449 -4.352 6.775 1.00 0.00 H new ATOM 0 HA LYS A 61 -0.427 -7.129 7.023 1.00 0.00 H new ATOM 0 HB2 LYS A 61 -0.953 -7.015 9.385 1.00 0.00 H new ATOM 0 HB3 LYS A 61 0.151 -5.710 8.999 1.00 0.00 H new ATOM 0 HG2 LYS A 61 -2.160 -4.370 8.667 1.00 0.00 H new ATOM 0 HG3 LYS A 61 -2.735 -5.594 9.782 1.00 0.00 H new ATOM 0 HD2 LYS A 61 -0.586 -3.514 10.217 1.00 0.00 H new ATOM 0 HD3 LYS A 61 -2.045 -3.787 11.148 1.00 0.00 H new ATOM 0 HE2 LYS A 61 -1.066 -6.066 11.789 1.00 0.00 H new ATOM 0 HE3 LYS A 61 0.438 -5.530 11.067 1.00 0.00 H new ATOM 0 HZ1 LYS A 61 0.419 -5.103 13.430 1.00 0.00 H new ATOM 0 HZ2 LYS A 61 0.448 -3.630 12.585 1.00 0.00 H new ATOM 0 HZ3 LYS A 61 -0.995 -4.174 13.295 1.00 0.00 H new ATOM 962 N PRO A 62 -2.770 -8.077 7.028 1.00 0.00 N ATOM 963 CA PRO A 62 -4.099 -8.627 6.742 1.00 0.00 C ATOM 964 C PRO A 62 -5.119 -8.285 7.822 1.00 0.00 C ATOM 965 O PRO A 62 -4.853 -8.438 9.016 1.00 0.00 O ATOM 966 CB PRO A 62 -3.873 -10.143 6.683 1.00 0.00 C ATOM 967 CG PRO A 62 -2.399 -10.318 6.538 1.00 0.00 C ATOM 968 CD PRO A 62 -1.772 -9.139 7.221 1.00 0.00 C ATOM 0 HA PRO A 62 -4.508 -8.213 5.821 1.00 0.00 H new ATOM 0 HB2 PRO A 62 -4.240 -10.630 7.586 1.00 0.00 H new ATOM 0 HB3 PRO A 62 -4.406 -10.587 5.842 1.00 0.00 H new ATOM 0 HG2 PRO A 62 -2.071 -11.252 6.993 1.00 0.00 H new ATOM 0 HG3 PRO A 62 -2.113 -10.358 5.487 1.00 0.00 H new ATOM 0 HD2 PRO A 62 -1.590 -9.334 8.278 1.00 0.00 H new ATOM 0 HD3 PRO A 62 -0.812 -8.877 6.775 1.00 0.00 H new ATOM 976 N LEU A 63 -6.283 -7.818 7.393 1.00 0.00 N ATOM 977 CA LEU A 63 -7.357 -7.464 8.311 1.00 0.00 C ATOM 978 C LEU A 63 -8.530 -8.425 8.162 1.00 0.00 C ATOM 979 O LEU A 63 -8.393 -9.498 7.574 1.00 0.00 O ATOM 980 CB LEU A 63 -7.833 -6.037 8.043 1.00 0.00 C ATOM 981 CG LEU A 63 -6.788 -4.948 8.244 1.00 0.00 C ATOM 982 CD1 LEU A 63 -7.373 -3.608 7.851 1.00 0.00 C ATOM 983 CD2 LEU A 63 -6.310 -4.928 9.690 1.00 0.00 C ATOM 0 H LEU A 63 -6.509 -7.675 6.409 1.00 0.00 H new ATOM 0 HA LEU A 63 -6.970 -7.532 9.328 1.00 0.00 H new ATOM 0 HB2 LEU A 63 -8.198 -5.981 7.017 1.00 0.00 H new ATOM 0 HB3 LEU A 63 -8.681 -5.827 8.695 1.00 0.00 H new ATOM 0 HG LEU A 63 -5.926 -5.156 7.610 1.00 0.00 H new ATOM 0 HD11 LEU A 63 -6.625 -2.828 7.995 1.00 0.00 H new ATOM 0 HD12 LEU A 63 -7.672 -3.635 6.803 1.00 0.00 H new ATOM 0 HD13 LEU A 63 -8.243 -3.395 8.472 1.00 0.00 H new ATOM 0 HD21 LEU A 63 -5.563 -4.144 9.816 1.00 0.00 H new ATOM 0 HD22 LEU A 63 -7.155 -4.733 10.350 1.00 0.00 H new ATOM 0 HD23 LEU A 63 -5.869 -5.893 9.941 1.00 0.00 H new