USER MOD reduce.3.24.130724 H: found=0, std=0, add=324, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 324 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 12 SER OG : rot 170:sc= -0.0721 USER MOD Single : A 15 GLN : amide:sc= -0.872 K(o=-0.87,f=-0.17) USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 22 THR OG1 : rot -9:sc= 0.29 USER MOD Single : A 23 SER OG : rot 105:sc= 0.631 USER MOD Single : A 25 THR OG1 : rot -70:sc= 0.517 USER MOD Single : A 26 LYS NZ :NH3+ -161:sc= 0.55 (180deg=0.212) USER MOD Single : A 27 CYS SG : rot 170:sc= 0.46 USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 SER OG : rot 80:sc= -0.226 USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 TYR OH : rot 180:sc= 0 USER MOD Single : A 37 GLN : amide:sc= 0.679 K(o=0.68,f=-0.091) USER MOD Single : A 39 ASN : amide:sc= 0.0662 K(o=0.066,f=-6.4!) USER MOD Single : A 40 HIS : no HD1:sc= -0.0071 X(o=-0.0071,f=0) USER MOD Single : A 42 ASN : amide:sc= -0.224 K(o=-0.22,f=-6.9!) USER MOD Single : A 44 ASN : amide:sc= 0 X(o=0,f=0.015) USER MOD Single : A 45 TYR OH : rot 180:sc= 0 USER MOD Single : A 48 ASN : amide:sc= 1.23 K(o=1.2,f=-0.00018) USER MOD Single : A 50 TYR OH : rot 180:sc= -0.0604 USER MOD Single : A 51 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 109 N SER A 12 13.487 -2.368 -3.628 1.00 0.00 N ATOM 110 CA SER A 12 13.690 -2.405 -2.195 1.00 0.00 C ATOM 111 C SER A 12 12.654 -3.307 -1.538 1.00 0.00 C ATOM 112 O SER A 12 11.660 -3.661 -2.170 1.00 0.00 O ATOM 113 CB SER A 12 13.581 -0.966 -1.698 1.00 0.00 C ATOM 114 OG SER A 12 12.954 -0.836 -0.441 1.00 0.00 O ATOM 0 HA SER A 12 14.667 -2.817 -1.940 1.00 0.00 H new ATOM 0 HB2 SER A 12 14.581 -0.537 -1.639 1.00 0.00 H new ATOM 0 HB3 SER A 12 13.026 -0.381 -2.431 1.00 0.00 H new ATOM 0 HG SER A 12 13.062 0.082 -0.115 1.00 0.00 H new ATOM 120 N PRO A 13 12.874 -3.684 -0.271 1.00 0.00 N ATOM 121 CA PRO A 13 11.954 -4.504 0.502 1.00 0.00 C ATOM 122 C PRO A 13 10.680 -3.731 0.772 1.00 0.00 C ATOM 123 O PRO A 13 9.605 -4.292 0.982 1.00 0.00 O ATOM 124 CB PRO A 13 12.669 -4.732 1.835 1.00 0.00 C ATOM 125 CG PRO A 13 14.140 -4.446 1.545 1.00 0.00 C ATOM 126 CD PRO A 13 14.030 -3.325 0.523 1.00 0.00 C ATOM 0 HA PRO A 13 11.696 -5.428 -0.016 1.00 0.00 H new ATOM 0 HB2 PRO A 13 12.283 -4.069 2.609 1.00 0.00 H new ATOM 0 HB3 PRO A 13 12.527 -5.753 2.190 1.00 0.00 H new ATOM 0 HG2 PRO A 13 14.682 -4.136 2.438 1.00 0.00 H new ATOM 0 HG3 PRO A 13 14.657 -5.318 1.145 1.00 0.00 H new ATOM 0 HD2 PRO A 13 13.897 -2.357 1.006 1.00 0.00 H new ATOM 0 HD3 PRO A 13 14.929 -3.255 -0.090 1.00 0.00 H new ATOM 134 N GLU A 14 10.844 -2.416 0.761 1.00 0.00 N ATOM 135 CA GLU A 14 9.778 -1.462 0.946 1.00 0.00 C ATOM 136 C GLU A 14 9.190 -1.068 -0.391 1.00 0.00 C ATOM 137 O GLU A 14 7.978 -1.051 -0.548 1.00 0.00 O ATOM 138 CB GLU A 14 10.357 -0.207 1.591 1.00 0.00 C ATOM 139 CG GLU A 14 11.120 -0.557 2.863 1.00 0.00 C ATOM 140 CD GLU A 14 11.607 0.696 3.586 1.00 0.00 C ATOM 141 OE1 GLU A 14 12.728 1.152 3.263 1.00 0.00 O ATOM 142 OE2 GLU A 14 10.862 1.193 4.460 1.00 0.00 O ATOM 0 H GLU A 14 11.754 -1.977 0.618 1.00 0.00 H new ATOM 0 HA GLU A 14 9.004 -1.909 1.570 1.00 0.00 H new ATOM 0 HB2 GLU A 14 11.022 0.295 0.889 1.00 0.00 H new ATOM 0 HB3 GLU A 14 9.554 0.492 1.824 1.00 0.00 H new ATOM 0 HG2 GLU A 14 10.477 -1.135 3.527 1.00 0.00 H new ATOM 0 HG3 GLU A 14 11.972 -1.190 2.615 1.00 0.00 H new ATOM 149 N GLN A 15 10.058 -0.751 -1.355 1.00 0.00 N ATOM 150 CA GLN A 15 9.638 -0.241 -2.648 1.00 0.00 C ATOM 151 C GLN A 15 8.958 -1.319 -3.483 1.00 0.00 C ATOM 152 O GLN A 15 8.357 -1.005 -4.506 1.00 0.00 O ATOM 153 CB GLN A 15 10.866 0.290 -3.389 1.00 0.00 C ATOM 154 CG GLN A 15 11.548 1.476 -2.697 1.00 0.00 C ATOM 155 CD GLN A 15 10.577 2.597 -2.367 1.00 0.00 C ATOM 156 OE1 GLN A 15 10.434 3.566 -3.109 1.00 0.00 O ATOM 157 NE2 GLN A 15 9.902 2.458 -1.232 1.00 0.00 N ATOM 0 H GLN A 15 11.069 -0.843 -1.254 1.00 0.00 H new ATOM 0 HA GLN A 15 8.913 0.557 -2.489 1.00 0.00 H new ATOM 0 HB2 GLN A 15 11.589 -0.518 -3.498 1.00 0.00 H new ATOM 0 HB3 GLN A 15 10.569 0.591 -4.394 1.00 0.00 H new ATOM 0 HG2 GLN A 15 12.025 1.131 -1.779 1.00 0.00 H new ATOM 0 HG3 GLN A 15 12.338 1.862 -3.341 1.00 0.00 H new ATOM 0 HE21 GLN A 15 10.053 1.637 -0.646 1.00 0.00 H new ATOM 0 HE22 GLN A 15 9.233 3.173 -0.946 1.00 0.00 H new ATOM 166 N GLU A 16 9.033 -2.585 -3.065 1.00 0.00 N ATOM 167 CA GLU A 16 8.359 -3.644 -3.798 1.00 0.00 C ATOM 168 C GLU A 16 6.884 -3.657 -3.421 1.00 0.00 C ATOM 169 O GLU A 16 6.074 -4.282 -4.104 1.00 0.00 O ATOM 170 CB GLU A 16 9.022 -4.999 -3.534 1.00 0.00 C ATOM 171 CG GLU A 16 8.864 -5.408 -2.070 1.00 0.00 C ATOM 172 CD GLU A 16 9.350 -6.839 -1.841 1.00 0.00 C ATOM 173 OE1 GLU A 16 10.584 -7.046 -1.869 1.00 0.00 O ATOM 174 OE2 GLU A 16 8.480 -7.715 -1.636 1.00 0.00 O ATOM 0 H GLU A 16 9.545 -2.892 -2.238 1.00 0.00 H new ATOM 0 HA GLU A 16 8.443 -3.453 -4.868 1.00 0.00 H new ATOM 0 HB2 GLU A 16 8.577 -5.758 -4.178 1.00 0.00 H new ATOM 0 HB3 GLU A 16 10.081 -4.946 -3.789 1.00 0.00 H new ATOM 0 HG2 GLU A 16 9.427 -4.724 -1.436 1.00 0.00 H new ATOM 0 HG3 GLU A 16 7.817 -5.325 -1.777 1.00 0.00 H new ATOM 181 N ALA A 17 6.552 -2.959 -2.336 1.00 0.00 N ATOM 182 CA ALA A 17 5.177 -2.743 -1.958 1.00 0.00 C ATOM 183 C ALA A 17 4.810 -1.282 -2.153 1.00 0.00 C ATOM 184 O ALA A 17 3.810 -0.997 -2.800 1.00 0.00 O ATOM 185 CB ALA A 17 4.947 -3.238 -0.532 1.00 0.00 C ATOM 0 H ALA A 17 7.232 -2.534 -1.705 1.00 0.00 H new ATOM 0 HA ALA A 17 4.513 -3.320 -2.601 1.00 0.00 H new ATOM 0 HB1 ALA A 17 3.907 -3.072 -0.253 1.00 0.00 H new ATOM 0 HB2 ALA A 17 5.172 -4.303 -0.476 1.00 0.00 H new ATOM 0 HB3 ALA A 17 5.598 -2.693 0.152 1.00 0.00 H new ATOM 191 N ILE A 18 5.599 -0.357 -1.611 1.00 0.00 N ATOM 192 CA ILE A 18 5.311 1.065 -1.698 1.00 0.00 C ATOM 193 C ILE A 18 5.147 1.521 -3.130 1.00 0.00 C ATOM 194 O ILE A 18 4.176 2.202 -3.422 1.00 0.00 O ATOM 195 CB ILE A 18 6.426 1.864 -1.015 1.00 0.00 C ATOM 196 CG1 ILE A 18 6.094 1.884 0.469 1.00 0.00 C ATOM 197 CG2 ILE A 18 6.508 3.304 -1.530 1.00 0.00 C ATOM 198 CD1 ILE A 18 7.305 2.348 1.273 1.00 0.00 C ATOM 0 H ILE A 18 6.454 -0.576 -1.100 1.00 0.00 H new ATOM 0 HA ILE A 18 4.365 1.245 -1.187 1.00 0.00 H new ATOM 0 HB ILE A 18 7.389 1.398 -1.224 1.00 0.00 H new ATOM 0 HG12 ILE A 18 5.250 2.550 0.652 1.00 0.00 H new ATOM 0 HG13 ILE A 18 5.791 0.889 0.795 1.00 0.00 H new ATOM 0 HG21 ILE A 18 7.313 3.829 -1.016 1.00 0.00 H new ATOM 0 HG22 ILE A 18 6.706 3.296 -2.602 1.00 0.00 H new ATOM 0 HG23 ILE A 18 5.563 3.813 -1.340 1.00 0.00 H new ATOM 0 HD11 ILE A 18 7.055 2.358 2.334 1.00 0.00 H new ATOM 0 HD12 ILE A 18 8.138 1.666 1.103 1.00 0.00 H new ATOM 0 HD13 ILE A 18 7.588 3.352 0.957 1.00 0.00 H new ATOM 210 N GLU A 19 6.057 1.169 -4.034 1.00 0.00 N ATOM 211 CA GLU A 19 5.936 1.688 -5.384 1.00 0.00 C ATOM 212 C GLU A 19 4.808 0.997 -6.131 1.00 0.00 C ATOM 213 O GLU A 19 4.278 1.546 -7.096 1.00 0.00 O ATOM 214 CB GLU A 19 7.267 1.590 -6.109 1.00 0.00 C ATOM 215 CG GLU A 19 8.309 2.330 -5.282 1.00 0.00 C ATOM 216 CD GLU A 19 9.473 2.790 -6.154 1.00 0.00 C ATOM 217 OE1 GLU A 19 10.427 2.001 -6.310 1.00 0.00 O ATOM 218 OE2 GLU A 19 9.403 3.932 -6.664 1.00 0.00 O ATOM 0 H GLU A 19 6.852 0.553 -3.865 1.00 0.00 H new ATOM 0 HA GLU A 19 5.674 2.745 -5.337 1.00 0.00 H new ATOM 0 HB2 GLU A 19 7.554 0.547 -6.239 1.00 0.00 H new ATOM 0 HB3 GLU A 19 7.191 2.026 -7.105 1.00 0.00 H new ATOM 0 HG2 GLU A 19 7.849 3.192 -4.798 1.00 0.00 H new ATOM 0 HG3 GLU A 19 8.679 1.679 -4.489 1.00 0.00 H new ATOM 225 N SER A 20 4.434 -0.206 -5.692 1.00 0.00 N ATOM 226 CA SER A 20 3.341 -0.926 -6.321 1.00 0.00 C ATOM 227 C SER A 20 2.028 -0.392 -5.771 1.00 0.00 C ATOM 228 O SER A 20 1.001 -0.395 -6.449 1.00 0.00 O ATOM 229 CB SER A 20 3.475 -2.413 -6.011 1.00 0.00 C ATOM 230 OG SER A 20 2.601 -3.157 -6.837 1.00 0.00 O ATOM 0 H SER A 20 4.871 -0.693 -4.910 1.00 0.00 H new ATOM 0 HA SER A 20 3.366 -0.787 -7.402 1.00 0.00 H new ATOM 0 HB2 SER A 20 4.504 -2.736 -6.171 1.00 0.00 H new ATOM 0 HB3 SER A 20 3.243 -2.597 -4.962 1.00 0.00 H new ATOM 0 HG SER A 20 2.693 -4.111 -6.634 1.00 0.00 H new ATOM 236 N PHE A 21 2.068 0.075 -4.523 1.00 0.00 N ATOM 237 CA PHE A 21 0.890 0.496 -3.811 1.00 0.00 C ATOM 238 C PHE A 21 0.589 1.926 -4.194 1.00 0.00 C ATOM 239 O PHE A 21 -0.512 2.252 -4.622 1.00 0.00 O ATOM 240 CB PHE A 21 1.206 0.358 -2.331 1.00 0.00 C ATOM 241 CG PHE A 21 0.007 0.347 -1.428 1.00 0.00 C ATOM 242 CD1 PHE A 21 -0.553 1.538 -0.956 1.00 0.00 C ATOM 243 CD2 PHE A 21 -0.535 -0.888 -1.064 1.00 0.00 C ATOM 244 CE1 PHE A 21 -1.649 1.494 -0.083 1.00 0.00 C ATOM 245 CE2 PHE A 21 -1.632 -0.935 -0.198 1.00 0.00 C ATOM 246 CZ PHE A 21 -2.188 0.255 0.295 1.00 0.00 C ATOM 0 H PHE A 21 2.930 0.167 -3.986 1.00 0.00 H new ATOM 0 HA PHE A 21 0.011 -0.103 -4.051 1.00 0.00 H new ATOM 0 HB2 PHE A 21 1.766 -0.564 -2.178 1.00 0.00 H new ATOM 0 HB3 PHE A 21 1.858 1.180 -2.035 1.00 0.00 H new ATOM 0 HD1 PHE A 21 -0.143 2.489 -1.263 1.00 0.00 H new ATOM 0 HD2 PHE A 21 -0.109 -1.802 -1.450 1.00 0.00 H new ATOM 0 HE1 PHE A 21 -2.077 2.410 0.297 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -2.051 -1.887 0.091 1.00 0.00 H new ATOM 0 HZ PHE A 21 -3.033 0.217 0.967 1.00 0.00 H new ATOM 256 N THR A 22 1.594 2.780 -4.038 1.00 0.00 N ATOM 257 CA THR A 22 1.509 4.185 -4.387 1.00 0.00 C ATOM 258 C THR A 22 1.137 4.385 -5.857 1.00 0.00 C ATOM 259 O THR A 22 0.518 5.393 -6.193 1.00 0.00 O ATOM 260 CB THR A 22 2.867 4.791 -4.044 1.00 0.00 C ATOM 261 OG1 THR A 22 2.751 6.179 -3.842 1.00 0.00 O ATOM 262 CG2 THR A 22 3.875 4.523 -5.157 1.00 0.00 C ATOM 0 H THR A 22 2.501 2.508 -3.660 1.00 0.00 H new ATOM 0 HA THR A 22 0.715 4.681 -3.829 1.00 0.00 H new ATOM 0 HB THR A 22 3.220 4.323 -3.125 1.00 0.00 H new ATOM 0 HG1 THR A 22 1.856 6.475 -4.110 1.00 0.00 H new ATOM 0 HG21 THR A 22 4.836 4.964 -4.892 1.00 0.00 H new ATOM 0 HG22 THR A 22 3.993 3.448 -5.290 1.00 0.00 H new ATOM 0 HG23 THR A 22 3.517 4.966 -6.086 1.00 0.00 H new ATOM 270 N SER A 23 1.501 3.450 -6.747 1.00 0.00 N ATOM 271 CA SER A 23 1.124 3.519 -8.144 1.00 0.00 C ATOM 272 C SER A 23 -0.294 3.005 -8.384 1.00 0.00 C ATOM 273 O SER A 23 -0.940 3.417 -9.343 1.00 0.00 O ATOM 274 CB SER A 23 2.104 2.658 -8.925 1.00 0.00 C ATOM 275 OG SER A 23 3.342 3.320 -9.072 1.00 0.00 O ATOM 0 H SER A 23 2.063 2.633 -6.508 1.00 0.00 H new ATOM 0 HA SER A 23 1.150 4.560 -8.466 1.00 0.00 H new ATOM 0 HB2 SER A 23 2.252 1.709 -8.410 1.00 0.00 H new ATOM 0 HB3 SER A 23 1.691 2.427 -9.907 1.00 0.00 H new ATOM 0 HG SER A 23 3.999 2.924 -8.462 1.00 0.00 H new ATOM 281 N LEU A 24 -0.781 2.106 -7.525 1.00 0.00 N ATOM 282 CA LEU A 24 -2.120 1.542 -7.628 1.00 0.00 C ATOM 283 C LEU A 24 -3.156 2.361 -6.855 1.00 0.00 C ATOM 284 O LEU A 24 -4.346 2.286 -7.161 1.00 0.00 O ATOM 285 CB LEU A 24 -2.035 0.107 -7.100 1.00 0.00 C ATOM 286 CG LEU A 24 -3.354 -0.668 -7.155 1.00 0.00 C ATOM 287 CD1 LEU A 24 -3.875 -0.785 -8.585 1.00 0.00 C ATOM 288 CD2 LEU A 24 -3.098 -2.065 -6.602 1.00 0.00 C ATOM 0 H LEU A 24 -0.248 1.749 -6.732 1.00 0.00 H new ATOM 0 HA LEU A 24 -2.455 1.558 -8.665 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -1.285 -0.435 -7.676 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -1.686 0.133 -6.068 1.00 0.00 H new ATOM 0 HG LEU A 24 -4.104 -0.137 -6.569 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -4.813 -1.341 -8.586 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -4.043 0.211 -8.994 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -3.142 -1.309 -9.198 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -4.022 -2.642 -6.629 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -2.342 -2.563 -7.208 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -2.747 -1.990 -5.573 1.00 0.00 H new ATOM 300 N THR A 25 -2.720 3.141 -5.865 1.00 0.00 N ATOM 301 CA THR A 25 -3.608 3.962 -5.051 1.00 0.00 C ATOM 302 C THR A 25 -3.435 5.434 -5.363 1.00 0.00 C ATOM 303 O THR A 25 -4.169 6.266 -4.830 1.00 0.00 O ATOM 304 CB THR A 25 -3.379 3.708 -3.560 1.00 0.00 C ATOM 305 OG1 THR A 25 -2.130 4.246 -3.183 1.00 0.00 O ATOM 306 CG2 THR A 25 -3.402 2.217 -3.236 1.00 0.00 C ATOM 0 H THR A 25 -1.736 3.219 -5.607 1.00 0.00 H new ATOM 0 HA THR A 25 -4.631 3.678 -5.297 1.00 0.00 H new ATOM 0 HB THR A 25 -4.185 4.189 -3.006 1.00 0.00 H new ATOM 0 HG1 THR A 25 -1.410 3.707 -3.572 1.00 0.00 H new ATOM 0 HG21 THR A 25 -3.236 2.074 -2.168 1.00 0.00 H new ATOM 0 HG22 THR A 25 -4.370 1.800 -3.512 1.00 0.00 H new ATOM 0 HG23 THR A 25 -2.616 1.711 -3.796 1.00 0.00 H new ATOM 314 N LYS A 26 -2.468 5.752 -6.230 1.00 0.00 N ATOM 315 CA LYS A 26 -2.345 7.083 -6.798 1.00 0.00 C ATOM 316 C LYS A 26 -2.048 8.134 -5.724 1.00 0.00 C ATOM 317 O LYS A 26 -2.131 9.334 -5.991 1.00 0.00 O ATOM 318 CB LYS A 26 -3.620 7.373 -7.607 1.00 0.00 C ATOM 319 CG LYS A 26 -4.119 6.126 -8.364 1.00 0.00 C ATOM 320 CD LYS A 26 -3.232 5.787 -9.563 1.00 0.00 C ATOM 321 CE LYS A 26 -3.594 4.397 -10.094 1.00 0.00 C ATOM 322 NZ LYS A 26 -2.837 4.083 -11.318 1.00 0.00 N ATOM 0 H LYS A 26 -1.758 5.094 -6.551 1.00 0.00 H new ATOM 0 HA LYS A 26 -1.489 7.133 -7.471 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -4.403 7.727 -6.936 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -3.423 8.175 -8.319 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -4.147 5.276 -7.682 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -5.140 6.294 -8.705 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -3.363 6.532 -10.347 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -2.182 5.813 -9.271 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -3.385 3.647 -9.331 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -4.663 4.351 -10.302 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -3.310 3.312 -11.831 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -2.793 4.926 -11.925 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -1.872 3.789 -11.064 1.00 0.00 H new ATOM 336 N CYS A 27 -1.707 7.680 -4.515 1.00 0.00 N ATOM 337 CA CYS A 27 -1.385 8.525 -3.375 1.00 0.00 C ATOM 338 C CYS A 27 0.133 8.667 -3.239 1.00 0.00 C ATOM 339 O CYS A 27 0.876 8.340 -4.164 1.00 0.00 O ATOM 340 CB CYS A 27 -2.034 7.899 -2.139 1.00 0.00 C ATOM 341 SG CYS A 27 -2.098 9.099 -0.783 1.00 0.00 S ATOM 0 H CYS A 27 -1.647 6.684 -4.302 1.00 0.00 H new ATOM 0 HA CYS A 27 -1.775 9.535 -3.503 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -3.041 7.561 -2.381 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -1.468 7.020 -1.829 1.00 0.00 H new ATOM 0 HG CYS A 27 -2.837 8.629 0.178 1.00 0.00 H new ATOM 347 N ASP A 28 0.603 9.156 -2.089 1.00 0.00 N ATOM 348 CA ASP A 28 2.023 9.323 -1.814 1.00 0.00 C ATOM 349 C ASP A 28 2.629 8.018 -1.287 1.00 0.00 C ATOM 350 O ASP A 28 1.932 7.208 -0.676 1.00 0.00 O ATOM 351 CB ASP A 28 2.208 10.455 -0.805 1.00 0.00 C ATOM 352 CG ASP A 28 1.848 11.810 -1.413 1.00 0.00 C ATOM 353 OD1 ASP A 28 2.621 12.274 -2.281 1.00 0.00 O ATOM 354 OD2 ASP A 28 0.807 12.370 -1.007 1.00 0.00 O ATOM 0 H ASP A 28 0.000 9.448 -1.320 1.00 0.00 H new ATOM 0 HA ASP A 28 2.542 9.578 -2.738 1.00 0.00 H new ATOM 0 HB2 ASP A 28 1.584 10.270 0.070 1.00 0.00 H new ATOM 0 HB3 ASP A 28 3.242 10.472 -0.461 1.00 0.00 H new ATOM 359 N PRO A 29 3.931 7.804 -1.517 1.00 0.00 N ATOM 360 CA PRO A 29 4.621 6.584 -1.134 1.00 0.00 C ATOM 361 C PRO A 29 4.769 6.471 0.382 1.00 0.00 C ATOM 362 O PRO A 29 4.930 5.367 0.898 1.00 0.00 O ATOM 363 CB PRO A 29 5.982 6.666 -1.833 1.00 0.00 C ATOM 364 CG PRO A 29 6.225 8.170 -1.958 1.00 0.00 C ATOM 365 CD PRO A 29 4.823 8.726 -2.189 1.00 0.00 C ATOM 0 HA PRO A 29 4.066 5.694 -1.430 1.00 0.00 H new ATOM 0 HB2 PRO A 29 6.764 6.180 -1.249 1.00 0.00 H new ATOM 0 HB3 PRO A 29 5.963 6.179 -2.808 1.00 0.00 H new ATOM 0 HG2 PRO A 29 6.679 8.582 -1.057 1.00 0.00 H new ATOM 0 HG3 PRO A 29 6.893 8.403 -2.787 1.00 0.00 H new ATOM 0 HD2 PRO A 29 4.727 9.733 -1.782 1.00 0.00 H new ATOM 0 HD3 PRO A 29 4.595 8.789 -3.253 1.00 0.00 H new ATOM 373 N LYS A 30 4.713 7.597 1.101 1.00 0.00 N ATOM 374 CA LYS A 30 4.772 7.594 2.556 1.00 0.00 C ATOM 375 C LYS A 30 3.422 7.208 3.149 1.00 0.00 C ATOM 376 O LYS A 30 3.343 6.859 4.326 1.00 0.00 O ATOM 377 CB LYS A 30 5.208 8.982 3.029 1.00 0.00 C ATOM 378 CG LYS A 30 4.162 10.043 2.684 1.00 0.00 C ATOM 379 CD LYS A 30 4.684 11.445 3.000 1.00 0.00 C ATOM 380 CE LYS A 30 5.079 11.550 4.472 1.00 0.00 C ATOM 381 NZ LYS A 30 5.544 12.909 4.806 1.00 0.00 N ATOM 0 H LYS A 30 4.626 8.526 0.689 1.00 0.00 H new ATOM 0 HA LYS A 30 5.496 6.853 2.896 1.00 0.00 H new ATOM 0 HB2 LYS A 30 5.371 8.966 4.107 1.00 0.00 H new ATOM 0 HB3 LYS A 30 6.160 9.243 2.567 1.00 0.00 H new ATOM 0 HG2 LYS A 30 3.905 9.976 1.627 1.00 0.00 H new ATOM 0 HG3 LYS A 30 3.248 9.855 3.247 1.00 0.00 H new ATOM 0 HD2 LYS A 30 5.544 11.670 2.370 1.00 0.00 H new ATOM 0 HD3 LYS A 30 3.918 12.185 2.769 1.00 0.00 H new ATOM 0 HE2 LYS A 30 4.226 11.291 5.099 1.00 0.00 H new ATOM 0 HE3 LYS A 30 5.867 10.829 4.692 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 5.805 12.949 5.812 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 6.373 13.145 4.224 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 4.783 13.592 4.618 1.00 0.00 H new ATOM 395 N VAL A 31 2.355 7.264 2.344 1.00 0.00 N ATOM 396 CA VAL A 31 1.041 6.821 2.783 1.00 0.00 C ATOM 397 C VAL A 31 0.912 5.335 2.478 1.00 0.00 C ATOM 398 O VAL A 31 0.251 4.607 3.218 1.00 0.00 O ATOM 399 CB VAL A 31 -0.059 7.651 2.112 1.00 0.00 C ATOM 400 CG1 VAL A 31 -1.432 7.246 2.648 1.00 0.00 C ATOM 401 CG2 VAL A 31 0.167 9.133 2.415 1.00 0.00 C ATOM 0 H VAL A 31 2.383 7.613 1.386 1.00 0.00 H new ATOM 0 HA VAL A 31 0.926 6.969 3.857 1.00 0.00 H new ATOM 0 HB VAL A 31 -0.023 7.474 1.037 1.00 0.00 H new ATOM 0 HG11 VAL A 31 -2.203 7.844 2.162 1.00 0.00 H new ATOM 0 HG12 VAL A 31 -1.607 6.190 2.440 1.00 0.00 H new ATOM 0 HG13 VAL A 31 -1.467 7.414 3.724 1.00 0.00 H new ATOM 0 HG21 VAL A 31 -0.614 9.725 1.939 1.00 0.00 H new ATOM 0 HG22 VAL A 31 0.137 9.293 3.493 1.00 0.00 H new ATOM 0 HG23 VAL A 31 1.140 9.439 2.030 1.00 0.00 H new ATOM 411 N SER A 32 1.547 4.869 1.396 1.00 0.00 N ATOM 412 CA SER A 32 1.605 3.440 1.132 1.00 0.00 C ATOM 413 C SER A 32 2.316 2.771 2.297 1.00 0.00 C ATOM 414 O SER A 32 1.919 1.709 2.765 1.00 0.00 O ATOM 415 CB SER A 32 2.370 3.163 -0.163 1.00 0.00 C ATOM 416 OG SER A 32 1.728 3.798 -1.245 1.00 0.00 O ATOM 0 H SER A 32 2.017 5.454 0.705 1.00 0.00 H new ATOM 0 HA SER A 32 0.594 3.047 1.022 1.00 0.00 H new ATOM 0 HB2 SER A 32 3.395 3.524 -0.074 1.00 0.00 H new ATOM 0 HB3 SER A 32 2.424 2.089 -0.341 1.00 0.00 H new ATOM 0 HG SER A 32 1.970 4.748 -1.257 1.00 0.00 H new ATOM 422 N ARG A 33 3.381 3.424 2.763 1.00 0.00 N ATOM 423 CA ARG A 33 4.212 2.989 3.870 1.00 0.00 C ATOM 424 C ARG A 33 3.476 3.007 5.192 1.00 0.00 C ATOM 425 O ARG A 33 3.877 2.292 6.097 1.00 0.00 O ATOM 426 CB ARG A 33 5.412 3.931 3.874 1.00 0.00 C ATOM 427 CG ARG A 33 6.448 3.500 4.906 1.00 0.00 C ATOM 428 CD ARG A 33 7.813 4.103 4.572 1.00 0.00 C ATOM 429 NE ARG A 33 8.900 3.344 5.200 1.00 0.00 N ATOM 430 CZ ARG A 33 9.339 3.510 6.451 1.00 0.00 C ATOM 431 NH1 ARG A 33 8.803 4.423 7.257 1.00 0.00 N ATOM 432 NH2 ARG A 33 10.331 2.746 6.893 1.00 0.00 N ATOM 0 H ARG A 33 3.695 4.306 2.358 1.00 0.00 H new ATOM 0 HA ARG A 33 4.517 1.950 3.743 1.00 0.00 H new ATOM 0 HB2 ARG A 33 5.867 3.949 2.884 1.00 0.00 H new ATOM 0 HB3 ARG A 33 5.080 4.946 4.090 1.00 0.00 H new ATOM 0 HG2 ARG A 33 6.135 3.819 5.900 1.00 0.00 H new ATOM 0 HG3 ARG A 33 6.519 2.413 4.928 1.00 0.00 H new ATOM 0 HD2 ARG A 33 7.953 4.115 3.491 1.00 0.00 H new ATOM 0 HD3 ARG A 33 7.848 5.139 4.910 1.00 0.00 H new ATOM 0 HE ARG A 33 9.359 2.630 4.634 1.00 0.00 H new ATOM 0 HH11 ARG A 33 8.041 5.013 6.923 1.00 0.00 H new ATOM 0 HH12 ARG A 33 9.154 4.532 8.208 1.00 0.00 H new ATOM 0 HH21 ARG A 33 10.747 2.045 6.280 1.00 0.00 H new ATOM 0 HH22 ARG A 33 10.677 2.860 7.846 1.00 0.00 H new ATOM 446 N LYS A 34 2.411 3.790 5.354 1.00 0.00 N ATOM 447 CA LYS A 34 1.716 3.796 6.632 1.00 0.00 C ATOM 448 C LYS A 34 0.467 2.918 6.598 1.00 0.00 C ATOM 449 O LYS A 34 -0.176 2.743 7.628 1.00 0.00 O ATOM 450 CB LYS A 34 1.372 5.235 7.008 1.00 0.00 C ATOM 451 CG LYS A 34 2.638 6.007 7.387 1.00 0.00 C ATOM 452 CD LYS A 34 2.359 7.504 7.495 1.00 0.00 C ATOM 453 CE LYS A 34 1.182 7.781 8.423 1.00 0.00 C ATOM 454 NZ LYS A 34 1.489 7.428 9.822 1.00 0.00 N ATOM 0 H LYS A 34 2.023 4.408 4.641 1.00 0.00 H new ATOM 0 HA LYS A 34 2.373 3.374 7.392 1.00 0.00 H new ATOM 0 HB2 LYS A 34 0.876 5.727 6.172 1.00 0.00 H new ATOM 0 HB3 LYS A 34 0.671 5.241 7.843 1.00 0.00 H new ATOM 0 HG2 LYS A 34 3.023 5.636 8.337 1.00 0.00 H new ATOM 0 HG3 LYS A 34 3.412 5.831 6.640 1.00 0.00 H new ATOM 0 HD2 LYS A 34 3.247 8.016 7.867 1.00 0.00 H new ATOM 0 HD3 LYS A 34 2.148 7.909 6.505 1.00 0.00 H new ATOM 0 HE2 LYS A 34 0.915 8.836 8.365 1.00 0.00 H new ATOM 0 HE3 LYS A 34 0.314 7.213 8.088 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 0.663 7.631 10.421 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 1.719 6.416 9.882 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 2.301 7.988 10.151 1.00 0.00 H new ATOM 468 N TYR A 35 0.125 2.366 5.431 1.00 0.00 N ATOM 469 CA TYR A 35 -0.933 1.371 5.315 1.00 0.00 C ATOM 470 C TYR A 35 -0.323 -0.001 5.059 1.00 0.00 C ATOM 471 O TYR A 35 -1.029 -1.003 5.077 1.00 0.00 O ATOM 472 CB TYR A 35 -1.907 1.751 4.205 1.00 0.00 C ATOM 473 CG TYR A 35 -2.963 2.750 4.618 1.00 0.00 C ATOM 474 CD1 TYR A 35 -2.660 4.115 4.722 1.00 0.00 C ATOM 475 CD2 TYR A 35 -4.260 2.298 4.895 1.00 0.00 C ATOM 476 CE1 TYR A 35 -3.657 5.032 5.085 1.00 0.00 C ATOM 477 CE2 TYR A 35 -5.264 3.209 5.256 1.00 0.00 C ATOM 478 CZ TYR A 35 -4.965 4.582 5.355 1.00 0.00 C ATOM 479 OH TYR A 35 -5.932 5.474 5.710 1.00 0.00 O ATOM 0 H TYR A 35 0.575 2.598 4.545 1.00 0.00 H new ATOM 0 HA TYR A 35 -1.492 1.335 6.250 1.00 0.00 H new ATOM 0 HB2 TYR A 35 -1.343 2.162 3.368 1.00 0.00 H new ATOM 0 HB3 TYR A 35 -2.399 0.848 3.845 1.00 0.00 H new ATOM 0 HD1 TYR A 35 -1.657 4.461 4.522 1.00 0.00 H new ATOM 0 HD2 TYR A 35 -4.488 1.244 4.830 1.00 0.00 H new ATOM 0 HE1 TYR A 35 -3.422 6.084 5.158 1.00 0.00 H new ATOM 0 HE2 TYR A 35 -6.265 2.858 5.458 1.00 0.00 H new ATOM 0 HH TYR A 35 -6.776 4.999 5.860 1.00 0.00 H new ATOM 489 N LEU A 36 0.989 -0.047 4.825 1.00 0.00 N ATOM 490 CA LEU A 36 1.718 -1.301 4.755 1.00 0.00 C ATOM 491 C LEU A 36 2.187 -1.669 6.159 1.00 0.00 C ATOM 492 O LEU A 36 2.168 -2.841 6.530 1.00 0.00 O ATOM 493 CB LEU A 36 2.894 -1.141 3.785 1.00 0.00 C ATOM 494 CG LEU A 36 2.430 -1.230 2.326 1.00 0.00 C ATOM 495 CD1 LEU A 36 3.539 -0.715 1.413 1.00 0.00 C ATOM 496 CD2 LEU A 36 2.114 -2.674 1.937 1.00 0.00 C ATOM 0 H LEU A 36 1.567 0.781 4.680 1.00 0.00 H new ATOM 0 HA LEU A 36 1.084 -2.106 4.383 1.00 0.00 H new ATOM 0 HB2 LEU A 36 3.381 -0.181 3.956 1.00 0.00 H new ATOM 0 HB3 LEU A 36 3.637 -1.914 3.980 1.00 0.00 H new ATOM 0 HG LEU A 36 1.528 -0.628 2.218 1.00 0.00 H new ATOM 0 HD11 LEU A 36 3.213 -0.777 0.375 1.00 0.00 H new ATOM 0 HD12 LEU A 36 3.763 0.322 1.662 1.00 0.00 H new ATOM 0 HD13 LEU A 36 4.434 -1.322 1.549 1.00 0.00 H new ATOM 0 HD21 LEU A 36 1.787 -2.708 0.898 1.00 0.00 H new ATOM 0 HD22 LEU A 36 3.007 -3.287 2.057 1.00 0.00 H new ATOM 0 HD23 LEU A 36 1.321 -3.059 2.579 1.00 0.00 H new ATOM 508 N GLN A 37 2.605 -0.678 6.952 1.00 0.00 N ATOM 509 CA GLN A 37 3.052 -0.907 8.319 1.00 0.00 C ATOM 510 C GLN A 37 1.916 -1.361 9.241 1.00 0.00 C ATOM 511 O GLN A 37 2.162 -1.715 10.394 1.00 0.00 O ATOM 512 CB GLN A 37 3.705 0.361 8.841 1.00 0.00 C ATOM 513 CG GLN A 37 5.022 0.518 8.090 1.00 0.00 C ATOM 514 CD GLN A 37 5.833 1.666 8.640 1.00 0.00 C ATOM 515 OE1 GLN A 37 6.683 1.478 9.507 1.00 0.00 O ATOM 516 NE2 GLN A 37 5.580 2.861 8.148 1.00 0.00 N ATOM 0 H GLN A 37 2.641 0.299 6.661 1.00 0.00 H new ATOM 0 HA GLN A 37 3.776 -1.722 8.311 1.00 0.00 H new ATOM 0 HB2 GLN A 37 3.060 1.224 8.676 1.00 0.00 H new ATOM 0 HB3 GLN A 37 3.878 0.293 9.915 1.00 0.00 H new ATOM 0 HG2 GLN A 37 5.597 -0.405 8.164 1.00 0.00 H new ATOM 0 HG3 GLN A 37 4.822 0.685 7.032 1.00 0.00 H new ATOM 0 HE21 GLN A 37 4.866 2.976 7.429 1.00 0.00 H new ATOM 0 HE22 GLN A 37 6.098 3.672 8.486 1.00 0.00 H new ATOM 525 N ARG A 38 0.674 -1.357 8.745 1.00 0.00 N ATOM 526 CA ARG A 38 -0.483 -1.778 9.525 1.00 0.00 C ATOM 527 C ARG A 38 -0.703 -3.283 9.439 1.00 0.00 C ATOM 528 O ARG A 38 -1.458 -3.844 10.229 1.00 0.00 O ATOM 529 CB ARG A 38 -1.725 -1.052 9.007 1.00 0.00 C ATOM 530 CG ARG A 38 -1.655 0.427 9.377 1.00 0.00 C ATOM 531 CD ARG A 38 -2.854 1.213 8.842 1.00 0.00 C ATOM 532 NE ARG A 38 -4.131 0.552 9.132 1.00 0.00 N ATOM 533 CZ ARG A 38 -4.676 0.402 10.340 1.00 0.00 C ATOM 534 NH1 ARG A 38 -4.090 0.902 11.424 1.00 0.00 N ATOM 535 NH2 ARG A 38 -5.827 -0.255 10.460 1.00 0.00 N ATOM 0 H ARG A 38 0.448 -1.062 7.795 1.00 0.00 H new ATOM 0 HA ARG A 38 -0.300 -1.526 10.570 1.00 0.00 H new ATOM 0 HB2 ARG A 38 -1.796 -1.162 7.925 1.00 0.00 H new ATOM 0 HB3 ARG A 38 -2.623 -1.500 9.433 1.00 0.00 H new ATOM 0 HG2 ARG A 38 -1.612 0.527 10.462 1.00 0.00 H new ATOM 0 HG3 ARG A 38 -0.735 0.856 8.980 1.00 0.00 H new ATOM 0 HD2 ARG A 38 -2.856 2.210 9.282 1.00 0.00 H new ATOM 0 HD3 ARG A 38 -2.750 1.340 7.764 1.00 0.00 H new ATOM 0 HE ARG A 38 -4.648 0.173 8.339 1.00 0.00 H new ATOM 0 HH11 ARG A 38 -3.209 1.410 11.339 1.00 0.00 H new ATOM 0 HH12 ARG A 38 -4.521 0.778 12.340 1.00 0.00 H new ATOM 0 HH21 ARG A 38 -6.284 -0.638 9.633 1.00 0.00 H new ATOM 0 HH22 ARG A 38 -6.252 -0.375 11.379 1.00 0.00 H new ATOM 549 N ASN A 39 -0.047 -3.939 8.478 1.00 0.00 N ATOM 550 CA ASN A 39 -0.266 -5.352 8.190 1.00 0.00 C ATOM 551 C ASN A 39 1.021 -6.041 7.717 1.00 0.00 C ATOM 552 O ASN A 39 0.976 -6.900 6.838 1.00 0.00 O ATOM 553 CB ASN A 39 -1.382 -5.468 7.154 1.00 0.00 C ATOM 554 CG ASN A 39 -1.158 -4.468 6.038 1.00 0.00 C ATOM 555 OD1 ASN A 39 -0.373 -4.712 5.130 1.00 0.00 O ATOM 556 ND2 ASN A 39 -1.853 -3.337 6.118 1.00 0.00 N ATOM 0 H ASN A 39 0.652 -3.501 7.878 1.00 0.00 H new ATOM 0 HA ASN A 39 -0.565 -5.866 9.104 1.00 0.00 H new ATOM 0 HB2 ASN A 39 -1.409 -6.479 6.748 1.00 0.00 H new ATOM 0 HB3 ASN A 39 -2.348 -5.288 7.626 1.00 0.00 H new ATOM 0 HD21 ASN A 39 -1.745 -2.620 5.400 1.00 0.00 H new ATOM 0 HD22 ASN A 39 -2.494 -3.186 6.897 1.00 0.00 H new ATOM 563 N HIS A 40 2.164 -5.669 8.297 1.00 0.00 N ATOM 564 CA HIS A 40 3.452 -6.294 7.998 1.00 0.00 C ATOM 565 C HIS A 40 3.822 -6.205 6.516 1.00 0.00 C ATOM 566 O HIS A 40 4.443 -7.117 5.969 1.00 0.00 O ATOM 567 CB HIS A 40 3.456 -7.743 8.488 1.00 0.00 C ATOM 568 CG HIS A 40 2.827 -7.935 9.840 1.00 0.00 C ATOM 569 ND1 HIS A 40 3.184 -7.258 11.012 1.00 0.00 N ATOM 570 CD2 HIS A 40 1.812 -8.805 10.110 1.00 0.00 C ATOM 571 CE1 HIS A 40 2.362 -7.743 11.960 1.00 0.00 C ATOM 572 NE2 HIS A 40 1.532 -8.671 11.450 1.00 0.00 N ATOM 0 H HIS A 40 2.221 -4.923 8.990 1.00 0.00 H new ATOM 0 HA HIS A 40 4.220 -5.736 8.534 1.00 0.00 H new ATOM 0 HB2 HIS A 40 2.929 -8.362 7.762 1.00 0.00 H new ATOM 0 HB3 HIS A 40 4.485 -8.100 8.524 1.00 0.00 H new ATOM 0 HD2 HIS A 40 1.325 -9.468 9.410 1.00 0.00 H new ATOM 0 HE1 HIS A 40 2.368 -7.429 12.993 1.00 0.00 H new ATOM 0 HE2 HIS A 40 0.819 -9.186 11.967 1.00 0.00 H new ATOM 580 N TRP A 41 3.436 -5.101 5.872 1.00 0.00 N ATOM 581 CA TRP A 41 3.694 -4.837 4.465 1.00 0.00 C ATOM 582 C TRP A 41 3.106 -5.910 3.551 1.00 0.00 C ATOM 583 O TRP A 41 3.717 -6.288 2.551 1.00 0.00 O ATOM 584 CB TRP A 41 5.180 -4.564 4.213 1.00 0.00 C ATOM 585 CG TRP A 41 5.766 -3.404 4.951 1.00 0.00 C ATOM 586 CD1 TRP A 41 5.749 -3.215 6.288 1.00 0.00 C ATOM 587 CD2 TRP A 41 6.468 -2.247 4.400 1.00 0.00 C ATOM 588 NE1 TRP A 41 6.421 -2.057 6.598 1.00 0.00 N ATOM 589 CE2 TRP A 41 6.860 -1.398 5.472 1.00 0.00 C ATOM 590 CE3 TRP A 41 6.795 -1.819 3.102 1.00 0.00 C ATOM 591 CZ2 TRP A 41 7.539 -0.193 5.271 1.00 0.00 C ATOM 592 CZ3 TRP A 41 7.442 -0.595 2.887 1.00 0.00 C ATOM 593 CH2 TRP A 41 7.837 0.204 3.963 1.00 0.00 C ATOM 0 H TRP A 41 2.922 -4.350 6.332 1.00 0.00 H new ATOM 0 HA TRP A 41 3.165 -3.921 4.200 1.00 0.00 H new ATOM 0 HB2 TRP A 41 5.743 -5.459 4.476 1.00 0.00 H new ATOM 0 HB3 TRP A 41 5.323 -4.400 3.145 1.00 0.00 H new ATOM 0 HD1 TRP A 41 5.279 -3.873 7.004 1.00 0.00 H new ATOM 0 HE1 TRP A 41 6.576 -1.725 7.550 1.00 0.00 H new ATOM 0 HE3 TRP A 41 6.544 -2.443 2.257 1.00 0.00 H new ATOM 0 HZ2 TRP A 41 7.829 0.421 6.111 1.00 0.00 H new ATOM 0 HZ3 TRP A 41 7.638 -0.265 1.877 1.00 0.00 H new ATOM 0 HH2 TRP A 41 8.371 1.126 3.785 1.00 0.00 H new ATOM 604 N ASN A 42 1.915 -6.402 3.899 1.00 0.00 N ATOM 605 CA ASN A 42 1.195 -7.350 3.070 1.00 0.00 C ATOM 606 C ASN A 42 0.360 -6.529 2.100 1.00 0.00 C ATOM 607 O ASN A 42 -0.588 -5.863 2.514 1.00 0.00 O ATOM 608 CB ASN A 42 0.294 -8.217 3.939 1.00 0.00 C ATOM 609 CG ASN A 42 -0.293 -9.360 3.124 1.00 0.00 C ATOM 610 OD1 ASN A 42 -1.054 -9.131 2.187 1.00 0.00 O ATOM 611 ND2 ASN A 42 0.060 -10.593 3.473 1.00 0.00 N ATOM 0 H ASN A 42 1.431 -6.151 4.761 1.00 0.00 H new ATOM 0 HA ASN A 42 1.878 -8.011 2.536 1.00 0.00 H new ATOM 0 HB2 ASN A 42 0.863 -8.616 4.779 1.00 0.00 H new ATOM 0 HB3 ASN A 42 -0.509 -7.611 4.358 1.00 0.00 H new ATOM 0 HD21 ASN A 42 -0.304 -11.393 2.956 1.00 0.00 H new ATOM 0 HD22 ASN A 42 0.695 -10.739 4.258 1.00 0.00 H new ATOM 618 N ILE A 43 0.688 -6.562 0.812 1.00 0.00 N ATOM 619 CA ILE A 43 0.060 -5.623 -0.096 1.00 0.00 C ATOM 620 C ILE A 43 -1.420 -5.936 -0.321 1.00 0.00 C ATOM 621 O ILE A 43 -2.151 -5.090 -0.830 1.00 0.00 O ATOM 622 CB ILE A 43 0.864 -5.567 -1.399 1.00 0.00 C ATOM 623 CG1 ILE A 43 0.747 -4.164 -1.997 1.00 0.00 C ATOM 624 CG2 ILE A 43 0.370 -6.635 -2.373 1.00 0.00 C ATOM 625 CD1 ILE A 43 1.573 -4.005 -3.275 1.00 0.00 C ATOM 0 H ILE A 43 1.359 -7.204 0.390 1.00 0.00 H new ATOM 0 HA ILE A 43 0.072 -4.631 0.355 1.00 0.00 H new ATOM 0 HB ILE A 43 1.915 -5.773 -1.197 1.00 0.00 H new ATOM 0 HG12 ILE A 43 -0.299 -3.951 -2.215 1.00 0.00 H new ATOM 0 HG13 ILE A 43 1.075 -3.430 -1.261 1.00 0.00 H new ATOM 0 HG21 ILE A 43 0.950 -6.584 -3.294 1.00 0.00 H new ATOM 0 HG22 ILE A 43 0.490 -7.621 -1.923 1.00 0.00 H new ATOM 0 HG23 ILE A 43 -0.683 -6.464 -2.597 1.00 0.00 H new ATOM 0 HD11 ILE A 43 1.456 -2.992 -3.660 1.00 0.00 H new ATOM 0 HD12 ILE A 43 2.624 -4.190 -3.054 1.00 0.00 H new ATOM 0 HD13 ILE A 43 1.228 -4.719 -4.022 1.00 0.00 H new ATOM 637 N ASN A 44 -1.883 -7.136 0.047 1.00 0.00 N ATOM 638 CA ASN A 44 -3.269 -7.510 -0.177 1.00 0.00 C ATOM 639 C ASN A 44 -4.098 -7.015 0.996 1.00 0.00 C ATOM 640 O ASN A 44 -5.204 -6.504 0.827 1.00 0.00 O ATOM 641 CB ASN A 44 -3.367 -9.033 -0.308 1.00 0.00 C ATOM 642 CG ASN A 44 -4.819 -9.481 -0.302 1.00 0.00 C ATOM 643 OD1 ASN A 44 -5.275 -10.120 0.642 1.00 0.00 O ATOM 644 ND2 ASN A 44 -5.555 -9.149 -1.356 1.00 0.00 N ATOM 0 H ASN A 44 -1.317 -7.855 0.498 1.00 0.00 H new ATOM 0 HA ASN A 44 -3.645 -7.061 -1.096 1.00 0.00 H new ATOM 0 HB2 ASN A 44 -2.886 -9.355 -1.231 1.00 0.00 H new ATOM 0 HB3 ASN A 44 -2.831 -9.509 0.513 1.00 0.00 H new ATOM 0 HD21 ASN A 44 -6.536 -9.426 -1.401 1.00 0.00 H new ATOM 0 HD22 ASN A 44 -5.140 -8.617 -2.121 1.00 0.00 H new ATOM 651 N TYR A 45 -3.540 -7.175 2.193 1.00 0.00 N ATOM 652 CA TYR A 45 -4.160 -6.728 3.422 1.00 0.00 C ATOM 653 C TYR A 45 -4.180 -5.204 3.456 1.00 0.00 C ATOM 654 O TYR A 45 -5.177 -4.593 3.841 1.00 0.00 O ATOM 655 CB TYR A 45 -3.318 -7.233 4.588 1.00 0.00 C ATOM 656 CG TYR A 45 -3.172 -8.734 4.731 1.00 0.00 C ATOM 657 CD1 TYR A 45 -3.853 -9.625 3.885 1.00 0.00 C ATOM 658 CD2 TYR A 45 -2.326 -9.238 5.732 1.00 0.00 C ATOM 659 CE1 TYR A 45 -3.669 -11.008 4.023 1.00 0.00 C ATOM 660 CE2 TYR A 45 -2.142 -10.618 5.882 1.00 0.00 C ATOM 661 CZ TYR A 45 -2.814 -11.513 5.024 1.00 0.00 C ATOM 662 OH TYR A 45 -2.640 -12.858 5.156 1.00 0.00 O ATOM 0 H TYR A 45 -2.635 -7.624 2.331 1.00 0.00 H new ATOM 0 HA TYR A 45 -5.180 -7.107 3.487 1.00 0.00 H new ATOM 0 HB2 TYR A 45 -2.321 -6.803 4.497 1.00 0.00 H new ATOM 0 HB3 TYR A 45 -3.750 -6.845 5.511 1.00 0.00 H new ATOM 0 HD1 TYR A 45 -4.520 -9.244 3.126 1.00 0.00 H new ATOM 0 HD2 TYR A 45 -1.812 -8.555 6.392 1.00 0.00 H new ATOM 0 HE1 TYR A 45 -4.184 -11.688 3.361 1.00 0.00 H new ATOM 0 HE2 TYR A 45 -1.487 -10.996 6.653 1.00 0.00 H new ATOM 0 HH TYR A 45 -2.019 -13.037 5.892 1.00 0.00 H new ATOM 672 N ALA A 46 -3.065 -4.599 3.046 1.00 0.00 N ATOM 673 CA ALA A 46 -2.897 -3.161 3.001 1.00 0.00 C ATOM 674 C ALA A 46 -3.863 -2.513 2.015 1.00 0.00 C ATOM 675 O ALA A 46 -4.327 -1.403 2.260 1.00 0.00 O ATOM 676 CB ALA A 46 -1.447 -2.879 2.606 1.00 0.00 C ATOM 0 H ALA A 46 -2.242 -5.112 2.731 1.00 0.00 H new ATOM 0 HA ALA A 46 -3.119 -2.732 3.978 1.00 0.00 H new ATOM 0 HB1 ALA A 46 -1.285 -1.802 2.562 1.00 0.00 H new ATOM 0 HB2 ALA A 46 -0.777 -3.317 3.345 1.00 0.00 H new ATOM 0 HB3 ALA A 46 -1.245 -3.316 1.628 1.00 0.00 H new ATOM 682 N LEU A 47 -4.174 -3.192 0.904 1.00 0.00 N ATOM 683 CA LEU A 47 -5.085 -2.621 -0.082 1.00 0.00 C ATOM 684 C LEU A 47 -6.517 -2.650 0.441 1.00 0.00 C ATOM 685 O LEU A 47 -7.297 -1.751 0.137 1.00 0.00 O ATOM 686 CB LEU A 47 -4.981 -3.380 -1.408 1.00 0.00 C ATOM 687 CG LEU A 47 -3.774 -2.936 -2.239 1.00 0.00 C ATOM 688 CD1 LEU A 47 -3.628 -3.868 -3.439 1.00 0.00 C ATOM 689 CD2 LEU A 47 -3.943 -1.505 -2.751 1.00 0.00 C ATOM 0 H LEU A 47 -3.814 -4.118 0.672 1.00 0.00 H new ATOM 0 HA LEU A 47 -4.802 -1.583 -0.257 1.00 0.00 H new ATOM 0 HB2 LEU A 47 -4.908 -4.449 -1.207 1.00 0.00 H new ATOM 0 HB3 LEU A 47 -5.893 -3.226 -1.985 1.00 0.00 H new ATOM 0 HG LEU A 47 -2.890 -2.975 -1.603 1.00 0.00 H new ATOM 0 HD11 LEU A 47 -2.771 -3.559 -4.037 1.00 0.00 H new ATOM 0 HD12 LEU A 47 -3.478 -4.890 -3.090 1.00 0.00 H new ATOM 0 HD13 LEU A 47 -4.531 -3.821 -4.048 1.00 0.00 H new ATOM 0 HD21 LEU A 47 -3.068 -1.222 -3.337 1.00 0.00 H new ATOM 0 HD22 LEU A 47 -4.833 -1.445 -3.377 1.00 0.00 H new ATOM 0 HD23 LEU A 47 -4.048 -0.826 -1.905 1.00 0.00 H new ATOM 701 N ASN A 48 -6.879 -3.669 1.226 1.00 0.00 N ATOM 702 CA ASN A 48 -8.218 -3.738 1.783 1.00 0.00 C ATOM 703 C ASN A 48 -8.370 -2.726 2.922 1.00 0.00 C ATOM 704 O ASN A 48 -9.448 -2.168 3.101 1.00 0.00 O ATOM 705 CB ASN A 48 -8.508 -5.165 2.262 1.00 0.00 C ATOM 706 CG ASN A 48 -8.924 -6.066 1.106 1.00 0.00 C ATOM 707 OD1 ASN A 48 -10.110 -6.244 0.850 1.00 0.00 O ATOM 708 ND2 ASN A 48 -7.958 -6.638 0.395 1.00 0.00 N ATOM 0 H ASN A 48 -6.268 -4.444 1.483 1.00 0.00 H new ATOM 0 HA ASN A 48 -8.945 -3.483 1.012 1.00 0.00 H new ATOM 0 HB2 ASN A 48 -7.621 -5.576 2.744 1.00 0.00 H new ATOM 0 HB3 ASN A 48 -9.298 -5.145 3.012 1.00 0.00 H new ATOM 0 HD21 ASN A 48 -8.194 -7.246 -0.390 1.00 0.00 H new ATOM 0 HD22 ASN A 48 -6.981 -6.469 0.634 1.00 0.00 H new ATOM 715 N ASP A 49 -7.301 -2.484 3.688 1.00 0.00 N ATOM 716 CA ASP A 49 -7.362 -1.538 4.790 1.00 0.00 C ATOM 717 C ASP A 49 -7.422 -0.106 4.252 1.00 0.00 C ATOM 718 O ASP A 49 -8.167 0.719 4.767 1.00 0.00 O ATOM 719 CB ASP A 49 -6.143 -1.756 5.688 1.00 0.00 C ATOM 720 CG ASP A 49 -6.194 -0.860 6.916 1.00 0.00 C ATOM 721 OD1 ASP A 49 -6.823 -1.271 7.917 1.00 0.00 O ATOM 722 OD2 ASP A 49 -5.603 0.236 6.853 1.00 0.00 O ATOM 0 H ASP A 49 -6.393 -2.930 3.561 1.00 0.00 H new ATOM 0 HA ASP A 49 -8.265 -1.698 5.380 1.00 0.00 H new ATOM 0 HB2 ASP A 49 -6.099 -2.800 5.998 1.00 0.00 H new ATOM 0 HB3 ASP A 49 -5.232 -1.553 5.124 1.00 0.00 H new ATOM 727 N TYR A 50 -6.646 0.203 3.215 1.00 0.00 N ATOM 728 CA TYR A 50 -6.661 1.517 2.601 1.00 0.00 C ATOM 729 C TYR A 50 -8.005 1.806 1.943 1.00 0.00 C ATOM 730 O TYR A 50 -8.497 2.929 2.008 1.00 0.00 O ATOM 731 CB TYR A 50 -5.514 1.565 1.601 1.00 0.00 C ATOM 732 CG TYR A 50 -5.346 2.882 0.882 1.00 0.00 C ATOM 733 CD1 TYR A 50 -6.081 3.122 -0.283 1.00 0.00 C ATOM 734 CD2 TYR A 50 -4.459 3.854 1.368 1.00 0.00 C ATOM 735 CE1 TYR A 50 -5.949 4.335 -0.966 1.00 0.00 C ATOM 736 CE2 TYR A 50 -4.310 5.073 0.686 1.00 0.00 C ATOM 737 CZ TYR A 50 -5.058 5.319 -0.483 1.00 0.00 C ATOM 738 OH TYR A 50 -4.924 6.502 -1.144 1.00 0.00 O ATOM 0 H TYR A 50 -5.994 -0.451 2.783 1.00 0.00 H new ATOM 0 HA TYR A 50 -6.527 2.293 3.355 1.00 0.00 H new ATOM 0 HB2 TYR A 50 -4.586 1.334 2.124 1.00 0.00 H new ATOM 0 HB3 TYR A 50 -5.666 0.781 0.859 1.00 0.00 H new ATOM 0 HD1 TYR A 50 -6.755 2.366 -0.658 1.00 0.00 H new ATOM 0 HD2 TYR A 50 -3.891 3.665 2.267 1.00 0.00 H new ATOM 0 HE1 TYR A 50 -6.526 4.519 -1.860 1.00 0.00 H new ATOM 0 HE2 TYR A 50 -3.624 5.820 1.057 1.00 0.00 H new ATOM 0 HH TYR A 50 -4.272 7.065 -0.677 1.00 0.00 H new ATOM 748 N TYR A 51 -8.611 0.801 1.310 1.00 0.00 N ATOM 749 CA TYR A 51 -9.943 0.948 0.745 1.00 0.00 C ATOM 750 C TYR A 51 -10.996 0.948 1.854 1.00 0.00 C ATOM 751 O TYR A 51 -12.157 1.262 1.595 1.00 0.00 O ATOM 752 CB TYR A 51 -10.212 -0.166 -0.270 1.00 0.00 C ATOM 753 CG TYR A 51 -9.310 -0.161 -1.491 1.00 0.00 C ATOM 754 CD1 TYR A 51 -8.628 1.004 -1.879 1.00 0.00 C ATOM 755 CD2 TYR A 51 -9.156 -1.339 -2.242 1.00 0.00 C ATOM 756 CE1 TYR A 51 -7.798 0.995 -3.009 1.00 0.00 C ATOM 757 CE2 TYR A 51 -8.325 -1.355 -3.374 1.00 0.00 C ATOM 758 CZ TYR A 51 -7.645 -0.187 -3.759 1.00 0.00 C ATOM 759 OH TYR A 51 -6.836 -0.193 -4.860 1.00 0.00 O ATOM 0 H TYR A 51 -8.197 -0.122 1.178 1.00 0.00 H new ATOM 0 HA TYR A 51 -10.003 1.904 0.225 1.00 0.00 H new ATOM 0 HB2 TYR A 51 -10.109 -1.127 0.234 1.00 0.00 H new ATOM 0 HB3 TYR A 51 -11.247 -0.090 -0.603 1.00 0.00 H new ATOM 0 HD1 TYR A 51 -8.743 1.911 -1.304 1.00 0.00 H new ATOM 0 HD2 TYR A 51 -9.679 -2.236 -1.947 1.00 0.00 H new ATOM 0 HE1 TYR A 51 -7.277 1.894 -3.304 1.00 0.00 H new ATOM 0 HE2 TYR A 51 -8.209 -2.263 -3.947 1.00 0.00 H new ATOM 0 HH TYR A 51 -6.839 -1.086 -5.263 1.00 0.00 H new ATOM 769 N ASP A 52 -10.602 0.601 3.084 1.00 0.00 N ATOM 770 CA ASP A 52 -11.512 0.632 4.227 1.00 0.00 C ATOM 771 C ASP A 52 -11.515 2.010 4.886 1.00 0.00 C ATOM 772 O ASP A 52 -12.406 2.319 5.677 1.00 0.00 O ATOM 773 CB ASP A 52 -11.097 -0.448 5.227 1.00 0.00 C ATOM 774 CG ASP A 52 -12.045 -0.516 6.419 1.00 0.00 C ATOM 775 OD1 ASP A 52 -13.222 -0.879 6.210 1.00 0.00 O ATOM 776 OD2 ASP A 52 -11.572 -0.201 7.535 1.00 0.00 O ATOM 0 H ASP A 52 -9.656 0.295 3.311 1.00 0.00 H new ATOM 0 HA ASP A 52 -12.527 0.433 3.882 1.00 0.00 H new ATOM 0 HB2 ASP A 52 -11.074 -1.416 4.726 1.00 0.00 H new ATOM 0 HB3 ASP A 52 -10.085 -0.247 5.579 1.00 0.00 H new