USER MOD reduce.3.24.130724 H: found=0, std=0, add=306, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 307 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 10 GLN : amide:sc= -0.125 K(o=-0.13,f=-1.8!) USER MOD Single : A 12 GLN : amide:sc= -2.62 K(o=-2.6,f=-8!) USER MOD Single : A 15 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 19 MET CE :methyl 177:sc= -1.69 (180deg=-1.71) USER MOD Single : A 23 ASN : amide:sc= 0.122 K(o=0.12,f=-1.8) USER MOD Single : A 27 ASN : amide:sc= -0.891 K(o=-0.89,f=-4.1) USER MOD Single : A 29 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 34 THR OG1 : rot -85:sc= -0.133 USER MOD Single : A 44 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 47 GLN : amide:sc= -0.143 K(o=-0.14,f=-2!) USER MOD ----------------------------------------------------------------- ATOM 83 N PHE A 9 2.442 7.602 1.384 1.00 0.00 N ATOM 84 CA PHE A 9 2.379 6.183 1.692 1.00 0.00 C ATOM 85 C PHE A 9 3.665 5.473 1.265 1.00 0.00 C ATOM 86 O PHE A 9 3.640 4.605 0.394 1.00 0.00 O ATOM 87 CB PHE A 9 1.205 5.605 0.900 1.00 0.00 C ATOM 88 CG PHE A 9 -0.111 6.360 1.098 1.00 0.00 C ATOM 89 CD1 PHE A 9 -0.699 6.393 2.324 1.00 0.00 C ATOM 90 CD2 PHE A 9 -0.693 7.000 0.047 1.00 0.00 C ATOM 91 CE1 PHE A 9 -1.920 7.094 2.507 1.00 0.00 C ATOM 92 CE2 PHE A 9 -1.914 7.701 0.231 1.00 0.00 C ATOM 93 CZ PHE A 9 -2.502 7.733 1.457 1.00 0.00 C ATOM 0 HA PHE A 9 2.255 6.040 2.765 1.00 0.00 H new ATOM 0 HB2 PHE A 9 1.458 5.609 -0.160 1.00 0.00 H new ATOM 0 HB3 PHE A 9 1.062 4.564 1.190 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -0.237 5.886 3.158 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -0.226 6.975 -0.927 1.00 0.00 H new ATOM 0 HE1 PHE A 9 -2.387 7.120 3.481 1.00 0.00 H new ATOM 0 HE2 PHE A 9 -2.376 8.209 -0.603 1.00 0.00 H new ATOM 0 HZ PHE A 9 -3.431 8.266 1.597 1.00 0.00 H new ATOM 103 N GLN A 10 4.760 5.867 1.899 1.00 0.00 N ATOM 104 CA GLN A 10 6.053 5.279 1.596 1.00 0.00 C ATOM 105 C GLN A 10 6.233 3.968 2.364 1.00 0.00 C ATOM 106 O GLN A 10 6.193 2.889 1.774 1.00 0.00 O ATOM 107 CB GLN A 10 7.187 6.257 1.910 1.00 0.00 C ATOM 108 CG GLN A 10 8.482 5.510 2.236 1.00 0.00 C ATOM 109 CD GLN A 10 9.706 6.384 1.955 1.00 0.00 C ATOM 110 OE1 GLN A 10 9.675 7.298 1.148 1.00 0.00 O ATOM 111 NE2 GLN A 10 10.781 6.053 2.664 1.00 0.00 N ATOM 0 H GLN A 10 4.778 6.587 2.622 1.00 0.00 H new ATOM 0 HA GLN A 10 6.090 5.061 0.529 1.00 0.00 H new ATOM 0 HB2 GLN A 10 7.349 6.917 1.058 1.00 0.00 H new ATOM 0 HB3 GLN A 10 6.905 6.888 2.753 1.00 0.00 H new ATOM 0 HG2 GLN A 10 8.478 5.209 3.284 1.00 0.00 H new ATOM 0 HG3 GLN A 10 8.539 4.597 1.643 1.00 0.00 H new ATOM 0 HE21 GLN A 10 10.738 5.276 3.323 1.00 0.00 H new ATOM 0 HE22 GLN A 10 11.649 6.576 2.549 1.00 0.00 H new ATOM 120 N VAL A 11 6.426 4.104 3.668 1.00 0.00 N ATOM 121 CA VAL A 11 6.612 2.943 4.522 1.00 0.00 C ATOM 122 C VAL A 11 5.638 1.842 4.098 1.00 0.00 C ATOM 123 O VAL A 11 6.039 0.696 3.900 1.00 0.00 O ATOM 124 CB VAL A 11 6.458 3.344 5.990 1.00 0.00 C ATOM 125 CG1 VAL A 11 6.706 2.150 6.914 1.00 0.00 C ATOM 126 CG2 VAL A 11 7.385 4.510 6.341 1.00 0.00 C ATOM 0 H VAL A 11 6.458 5.000 4.154 1.00 0.00 H new ATOM 0 HA VAL A 11 7.621 2.545 4.411 1.00 0.00 H new ATOM 0 HB VAL A 11 5.431 3.676 6.140 1.00 0.00 H new ATOM 0 HG11 VAL A 11 6.590 2.463 7.952 1.00 0.00 H new ATOM 0 HG12 VAL A 11 5.988 1.361 6.690 1.00 0.00 H new ATOM 0 HG13 VAL A 11 7.717 1.774 6.759 1.00 0.00 H new ATOM 0 HG21 VAL A 11 7.255 4.775 7.390 1.00 0.00 H new ATOM 0 HG22 VAL A 11 8.420 4.217 6.166 1.00 0.00 H new ATOM 0 HG23 VAL A 11 7.141 5.370 5.717 1.00 0.00 H new ATOM 136 N GLN A 12 4.377 2.228 3.970 1.00 0.00 N ATOM 137 CA GLN A 12 3.343 1.288 3.573 1.00 0.00 C ATOM 138 C GLN A 12 3.675 0.678 2.210 1.00 0.00 C ATOM 139 O GLN A 12 3.631 -0.540 2.043 1.00 0.00 O ATOM 140 CB GLN A 12 1.969 1.961 3.553 1.00 0.00 C ATOM 141 CG GLN A 12 1.529 2.352 4.965 1.00 0.00 C ATOM 142 CD GLN A 12 1.231 3.850 5.051 1.00 0.00 C ATOM 143 OE1 GLN A 12 1.304 4.581 4.076 1.00 0.00 O ATOM 144 NE2 GLN A 12 0.891 4.265 6.268 1.00 0.00 N ATOM 0 H GLN A 12 4.048 3.179 4.134 1.00 0.00 H new ATOM 0 HA GLN A 12 3.307 0.485 4.309 1.00 0.00 H new ATOM 0 HB2 GLN A 12 2.004 2.848 2.920 1.00 0.00 H new ATOM 0 HB3 GLN A 12 1.235 1.285 3.114 1.00 0.00 H new ATOM 0 HG2 GLN A 12 0.641 1.784 5.243 1.00 0.00 H new ATOM 0 HG3 GLN A 12 2.311 2.091 5.679 1.00 0.00 H new ATOM 0 HE21 GLN A 12 0.849 3.600 7.040 1.00 0.00 H new ATOM 0 HE22 GLN A 12 0.672 5.248 6.429 1.00 0.00 H new ATOM 153 N LEU A 13 4.001 1.553 1.269 1.00 0.00 N ATOM 154 CA LEU A 13 4.340 1.116 -0.074 1.00 0.00 C ATOM 155 C LEU A 13 5.547 0.177 -0.011 1.00 0.00 C ATOM 156 O LEU A 13 5.671 -0.735 -0.826 1.00 0.00 O ATOM 157 CB LEU A 13 4.547 2.322 -0.994 1.00 0.00 C ATOM 158 CG LEU A 13 3.284 2.899 -1.636 1.00 0.00 C ATOM 159 CD1 LEU A 13 3.590 4.209 -2.365 1.00 0.00 C ATOM 160 CD2 LEU A 13 2.617 1.874 -2.555 1.00 0.00 C ATOM 0 H LEU A 13 4.037 2.562 1.411 1.00 0.00 H new ATOM 0 HA LEU A 13 3.517 0.549 -0.509 1.00 0.00 H new ATOM 0 HB2 LEU A 13 5.033 3.112 -0.421 1.00 0.00 H new ATOM 0 HB3 LEU A 13 5.236 2.034 -1.788 1.00 0.00 H new ATOM 0 HG LEU A 13 2.573 3.129 -0.843 1.00 0.00 H new ATOM 0 HD11 LEU A 13 2.676 4.598 -2.813 1.00 0.00 H new ATOM 0 HD12 LEU A 13 3.985 4.936 -1.656 1.00 0.00 H new ATOM 0 HD13 LEU A 13 4.327 4.027 -3.147 1.00 0.00 H new ATOM 0 HD21 LEU A 13 1.722 2.311 -2.998 1.00 0.00 H new ATOM 0 HD22 LEU A 13 3.311 1.588 -3.346 1.00 0.00 H new ATOM 0 HD23 LEU A 13 2.342 0.992 -1.977 1.00 0.00 H new ATOM 172 N GLU A 14 6.405 0.434 0.966 1.00 0.00 N ATOM 173 CA GLU A 14 7.597 -0.377 1.146 1.00 0.00 C ATOM 174 C GLU A 14 7.225 -1.749 1.713 1.00 0.00 C ATOM 175 O GLU A 14 7.543 -2.777 1.118 1.00 0.00 O ATOM 176 CB GLU A 14 8.611 0.332 2.046 1.00 0.00 C ATOM 177 CG GLU A 14 9.471 -0.680 2.805 1.00 0.00 C ATOM 178 CD GLU A 14 10.845 -0.093 3.137 1.00 0.00 C ATOM 179 OE1 GLU A 14 10.896 1.134 3.372 1.00 0.00 O ATOM 180 OE2 GLU A 14 11.813 -0.884 3.147 1.00 0.00 O ATOM 0 H GLU A 14 6.298 1.192 1.640 1.00 0.00 H new ATOM 0 HA GLU A 14 8.064 -0.523 0.172 1.00 0.00 H new ATOM 0 HB2 GLU A 14 9.249 0.977 1.443 1.00 0.00 H new ATOM 0 HB3 GLU A 14 8.088 0.974 2.755 1.00 0.00 H new ATOM 0 HG2 GLU A 14 8.966 -0.975 3.725 1.00 0.00 H new ATOM 0 HG3 GLU A 14 9.592 -1.582 2.205 1.00 0.00 H new ATOM 187 N GLN A 15 6.557 -1.719 2.857 1.00 0.00 N ATOM 188 CA GLN A 15 6.139 -2.948 3.511 1.00 0.00 C ATOM 189 C GLN A 15 5.253 -3.772 2.576 1.00 0.00 C ATOM 190 O GLN A 15 5.347 -4.998 2.546 1.00 0.00 O ATOM 191 CB GLN A 15 5.419 -2.650 4.828 1.00 0.00 C ATOM 192 CG GLN A 15 6.416 -2.512 5.980 1.00 0.00 C ATOM 193 CD GLN A 15 5.712 -2.635 7.332 1.00 0.00 C ATOM 194 OE1 GLN A 15 5.616 -3.702 7.917 1.00 0.00 O ATOM 195 NE2 GLN A 15 5.225 -1.487 7.795 1.00 0.00 N ATOM 0 H GLN A 15 6.295 -0.864 3.348 1.00 0.00 H new ATOM 0 HA GLN A 15 7.028 -3.533 3.745 1.00 0.00 H new ATOM 0 HB2 GLN A 15 4.841 -1.731 4.731 1.00 0.00 H new ATOM 0 HB3 GLN A 15 4.712 -3.449 5.049 1.00 0.00 H new ATOM 0 HG2 GLN A 15 7.184 -3.281 5.895 1.00 0.00 H new ATOM 0 HG3 GLN A 15 6.921 -1.548 5.915 1.00 0.00 H new ATOM 0 HE21 GLN A 15 5.340 -0.629 7.255 1.00 0.00 H new ATOM 0 HE22 GLN A 15 4.737 -1.464 8.690 1.00 0.00 H new ATOM 204 N LEU A 16 4.412 -3.066 1.834 1.00 0.00 N ATOM 205 CA LEU A 16 3.509 -3.717 0.900 1.00 0.00 C ATOM 206 C LEU A 16 4.324 -4.366 -0.221 1.00 0.00 C ATOM 207 O LEU A 16 4.147 -5.546 -0.519 1.00 0.00 O ATOM 208 CB LEU A 16 2.452 -2.731 0.401 1.00 0.00 C ATOM 209 CG LEU A 16 1.407 -2.290 1.428 1.00 0.00 C ATOM 210 CD1 LEU A 16 0.600 -1.097 0.912 1.00 0.00 C ATOM 211 CD2 LEU A 16 0.508 -3.459 1.832 1.00 0.00 C ATOM 0 H LEU A 16 4.337 -2.049 1.861 1.00 0.00 H new ATOM 0 HA LEU A 16 2.957 -4.515 1.396 1.00 0.00 H new ATOM 0 HB2 LEU A 16 2.961 -1.843 0.026 1.00 0.00 H new ATOM 0 HB3 LEU A 16 1.933 -3.182 -0.445 1.00 0.00 H new ATOM 0 HG LEU A 16 1.929 -1.960 2.326 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -0.135 -0.804 1.661 1.00 0.00 H new ATOM 0 HD12 LEU A 16 1.271 -0.261 0.716 1.00 0.00 H new ATOM 0 HD13 LEU A 16 0.088 -1.375 -0.009 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -0.226 -3.118 2.563 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -0.008 -3.843 0.952 1.00 0.00 H new ATOM 0 HD23 LEU A 16 1.116 -4.251 2.270 1.00 0.00 H new ATOM 223 N ARG A 17 5.199 -3.565 -0.812 1.00 0.00 N ATOM 224 CA ARG A 17 6.041 -4.047 -1.894 1.00 0.00 C ATOM 225 C ARG A 17 6.538 -5.462 -1.591 1.00 0.00 C ATOM 226 O ARG A 17 6.542 -6.323 -2.469 1.00 0.00 O ATOM 227 CB ARG A 17 7.244 -3.126 -2.107 1.00 0.00 C ATOM 228 CG ARG A 17 7.878 -3.361 -3.479 1.00 0.00 C ATOM 229 CD ARG A 17 8.787 -2.194 -3.871 1.00 0.00 C ATOM 230 NE ARG A 17 9.383 -2.441 -5.202 1.00 0.00 N ATOM 231 CZ ARG A 17 9.879 -1.480 -5.994 1.00 0.00 C ATOM 232 NH1 ARG A 17 9.852 -0.202 -5.593 1.00 0.00 N ATOM 233 NH2 ARG A 17 10.401 -1.797 -7.187 1.00 0.00 N ATOM 0 H ARG A 17 5.343 -2.587 -0.562 1.00 0.00 H new ATOM 0 HA ARG A 17 5.439 -4.057 -2.803 1.00 0.00 H new ATOM 0 HB2 ARG A 17 6.930 -2.086 -2.021 1.00 0.00 H new ATOM 0 HB3 ARG A 17 7.984 -3.301 -1.326 1.00 0.00 H new ATOM 0 HG2 ARG A 17 8.454 -4.286 -3.463 1.00 0.00 H new ATOM 0 HG3 ARG A 17 7.096 -3.485 -4.228 1.00 0.00 H new ATOM 0 HD2 ARG A 17 8.215 -1.266 -3.886 1.00 0.00 H new ATOM 0 HD3 ARG A 17 9.575 -2.071 -3.128 1.00 0.00 H new ATOM 0 HE ARG A 17 9.419 -3.403 -5.538 1.00 0.00 H new ATOM 0 HH11 ARG A 17 9.454 0.039 -4.685 1.00 0.00 H new ATOM 0 HH12 ARG A 17 10.229 0.530 -6.195 1.00 0.00 H new ATOM 0 HH21 ARG A 17 10.421 -2.770 -7.493 1.00 0.00 H new ATOM 0 HH22 ARG A 17 10.778 -1.065 -7.789 1.00 0.00 H new ATOM 247 N SER A 18 6.944 -5.657 -0.345 1.00 0.00 N ATOM 248 CA SER A 18 7.442 -6.953 0.085 1.00 0.00 C ATOM 249 C SER A 18 6.319 -7.990 0.029 1.00 0.00 C ATOM 250 O SER A 18 6.515 -9.096 -0.472 1.00 0.00 O ATOM 251 CB SER A 18 8.025 -6.878 1.497 1.00 0.00 C ATOM 252 OG SER A 18 9.396 -7.264 1.530 1.00 0.00 O ATOM 0 H SER A 18 6.938 -4.940 0.380 1.00 0.00 H new ATOM 0 HA SER A 18 8.240 -7.255 -0.593 1.00 0.00 H new ATOM 0 HB2 SER A 18 7.926 -5.861 1.877 1.00 0.00 H new ATOM 0 HB3 SER A 18 7.451 -7.524 2.161 1.00 0.00 H new ATOM 0 HG SER A 18 9.732 -7.201 2.449 1.00 0.00 H new ATOM 258 N MET A 19 5.166 -7.596 0.551 1.00 0.00 N ATOM 259 CA MET A 19 4.012 -8.477 0.566 1.00 0.00 C ATOM 260 C MET A 19 3.709 -9.010 -0.836 1.00 0.00 C ATOM 261 O MET A 19 3.040 -10.031 -0.985 1.00 0.00 O ATOM 262 CB MET A 19 2.795 -7.716 1.097 1.00 0.00 C ATOM 263 CG MET A 19 2.951 -7.404 2.587 1.00 0.00 C ATOM 264 SD MET A 19 1.349 -7.375 3.375 1.00 0.00 S ATOM 265 CE MET A 19 1.616 -6.077 4.571 1.00 0.00 C ATOM 0 H MET A 19 5.007 -6.678 0.967 1.00 0.00 H new ATOM 0 HA MET A 19 4.234 -9.324 1.215 1.00 0.00 H new ATOM 0 HB2 MET A 19 2.670 -6.788 0.539 1.00 0.00 H new ATOM 0 HB3 MET A 19 1.894 -8.308 0.938 1.00 0.00 H new ATOM 0 HG2 MET A 19 3.585 -8.154 3.060 1.00 0.00 H new ATOM 0 HG3 MET A 19 3.446 -6.442 2.716 1.00 0.00 H new ATOM 0 HE1 MET A 19 0.692 -5.890 5.118 1.00 0.00 H new ATOM 0 HE2 MET A 19 2.396 -6.381 5.269 1.00 0.00 H new ATOM 0 HE3 MET A 19 1.924 -5.166 4.057 1.00 0.00 H new ATOM 275 N GLY A 20 4.216 -8.293 -1.828 1.00 0.00 N ATOM 276 CA GLY A 20 4.009 -8.681 -3.213 1.00 0.00 C ATOM 277 C GLY A 20 3.029 -7.733 -3.907 1.00 0.00 C ATOM 278 O GLY A 20 2.512 -8.044 -4.979 1.00 0.00 O ATOM 0 H GLY A 20 4.770 -7.446 -1.700 1.00 0.00 H new ATOM 0 HA2 GLY A 20 4.962 -8.676 -3.742 1.00 0.00 H new ATOM 0 HA3 GLY A 20 3.626 -9.701 -3.255 1.00 0.00 H new ATOM 282 N PHE A 21 2.802 -6.595 -3.267 1.00 0.00 N ATOM 283 CA PHE A 21 1.893 -5.600 -3.809 1.00 0.00 C ATOM 284 C PHE A 21 2.635 -4.617 -4.718 1.00 0.00 C ATOM 285 O PHE A 21 2.912 -3.487 -4.321 1.00 0.00 O ATOM 286 CB PHE A 21 1.308 -4.834 -2.621 1.00 0.00 C ATOM 287 CG PHE A 21 0.284 -5.631 -1.810 1.00 0.00 C ATOM 288 CD1 PHE A 21 -0.806 -6.163 -2.426 1.00 0.00 C ATOM 289 CD2 PHE A 21 0.464 -5.808 -0.474 1.00 0.00 C ATOM 290 CE1 PHE A 21 -1.756 -6.903 -1.674 1.00 0.00 C ATOM 291 CE2 PHE A 21 -0.486 -6.548 0.278 1.00 0.00 C ATOM 292 CZ PHE A 21 -1.576 -7.080 -0.337 1.00 0.00 C ATOM 0 H PHE A 21 3.232 -6.340 -2.378 1.00 0.00 H new ATOM 0 HA PHE A 21 1.118 -6.087 -4.401 1.00 0.00 H new ATOM 0 HB2 PHE A 21 2.121 -4.530 -1.962 1.00 0.00 H new ATOM 0 HB3 PHE A 21 0.836 -3.922 -2.987 1.00 0.00 H new ATOM 0 HD1 PHE A 21 -0.949 -6.022 -3.487 1.00 0.00 H new ATOM 0 HD2 PHE A 21 1.329 -5.386 0.015 1.00 0.00 H new ATOM 0 HE1 PHE A 21 -2.621 -7.325 -2.163 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -0.343 -6.689 1.339 1.00 0.00 H new ATOM 0 HZ PHE A 21 -2.298 -7.643 0.236 1.00 0.00 H new ATOM 302 N LEU A 22 2.935 -5.085 -5.921 1.00 0.00 N ATOM 303 CA LEU A 22 3.639 -4.262 -6.890 1.00 0.00 C ATOM 304 C LEU A 22 2.622 -3.471 -7.715 1.00 0.00 C ATOM 305 O LEU A 22 2.669 -3.486 -8.944 1.00 0.00 O ATOM 306 CB LEU A 22 4.584 -5.118 -7.734 1.00 0.00 C ATOM 307 CG LEU A 22 5.365 -6.197 -6.981 1.00 0.00 C ATOM 308 CD1 LEU A 22 5.721 -5.730 -5.568 1.00 0.00 C ATOM 309 CD2 LEU A 22 4.601 -7.522 -6.972 1.00 0.00 C ATOM 0 H LEU A 22 2.703 -6.023 -6.247 1.00 0.00 H new ATOM 0 HA LEU A 22 4.273 -3.535 -6.383 1.00 0.00 H new ATOM 0 HB2 LEU A 22 4.002 -5.600 -8.519 1.00 0.00 H new ATOM 0 HB3 LEU A 22 5.298 -4.458 -8.227 1.00 0.00 H new ATOM 0 HG LEU A 22 6.303 -6.371 -7.509 1.00 0.00 H new ATOM 0 HD11 LEU A 22 6.276 -6.515 -5.054 1.00 0.00 H new ATOM 0 HD12 LEU A 22 6.334 -4.831 -5.626 1.00 0.00 H new ATOM 0 HD13 LEU A 22 4.807 -5.511 -5.016 1.00 0.00 H new ATOM 0 HD21 LEU A 22 5.178 -8.271 -6.430 1.00 0.00 H new ATOM 0 HD22 LEU A 22 3.637 -7.383 -6.482 1.00 0.00 H new ATOM 0 HD23 LEU A 22 4.442 -7.857 -7.997 1.00 0.00 H new ATOM 321 N ASN A 23 1.726 -2.799 -7.007 1.00 0.00 N ATOM 322 CA ASN A 23 0.700 -2.004 -7.659 1.00 0.00 C ATOM 323 C ASN A 23 0.549 -0.671 -6.923 1.00 0.00 C ATOM 324 O ASN A 23 -0.464 -0.431 -6.267 1.00 0.00 O ATOM 325 CB ASN A 23 -0.653 -2.718 -7.626 1.00 0.00 C ATOM 326 CG ASN A 23 -1.505 -2.333 -8.838 1.00 0.00 C ATOM 327 OD1 ASN A 23 -1.699 -1.170 -9.148 1.00 0.00 O ATOM 328 ND2 ASN A 23 -2.000 -3.373 -9.503 1.00 0.00 N ATOM 0 H ASN A 23 1.690 -2.789 -5.988 1.00 0.00 H new ATOM 0 HA ASN A 23 1.001 -1.849 -8.695 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -0.499 -3.797 -7.613 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -1.182 -2.461 -6.708 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -2.581 -3.221 -10.327 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -1.798 -4.322 -9.189 1.00 0.00 H new ATOM 335 N ARG A 24 1.572 0.160 -7.055 1.00 0.00 N ATOM 336 CA ARG A 24 1.566 1.463 -6.411 1.00 0.00 C ATOM 337 C ARG A 24 0.167 2.081 -6.476 1.00 0.00 C ATOM 338 O ARG A 24 -0.432 2.377 -5.444 1.00 0.00 O ATOM 339 CB ARG A 24 2.566 2.411 -7.076 1.00 0.00 C ATOM 340 CG ARG A 24 2.986 3.525 -6.115 1.00 0.00 C ATOM 341 CD ARG A 24 4.504 3.541 -5.925 1.00 0.00 C ATOM 342 NE ARG A 24 5.072 4.787 -6.487 1.00 0.00 N ATOM 343 CZ ARG A 24 5.160 5.047 -7.798 1.00 0.00 C ATOM 344 NH1 ARG A 24 4.719 4.151 -8.691 1.00 0.00 N ATOM 345 NH2 ARG A 24 5.691 6.204 -8.217 1.00 0.00 N ATOM 0 H ARG A 24 2.411 -0.043 -7.598 1.00 0.00 H new ATOM 0 HA ARG A 24 1.856 1.320 -5.370 1.00 0.00 H new ATOM 0 HB2 ARG A 24 3.445 1.852 -7.397 1.00 0.00 H new ATOM 0 HB3 ARG A 24 2.121 2.846 -7.971 1.00 0.00 H new ATOM 0 HG2 ARG A 24 2.654 4.488 -6.502 1.00 0.00 H new ATOM 0 HG3 ARG A 24 2.497 3.383 -5.151 1.00 0.00 H new ATOM 0 HD2 ARG A 24 4.747 3.467 -4.865 1.00 0.00 H new ATOM 0 HD3 ARG A 24 4.949 2.675 -6.415 1.00 0.00 H new ATOM 0 HE ARG A 24 5.418 5.491 -5.835 1.00 0.00 H new ATOM 0 HH11 ARG A 24 4.316 3.270 -8.373 1.00 0.00 H new ATOM 0 HH12 ARG A 24 4.786 4.350 -9.689 1.00 0.00 H new ATOM 0 HH21 ARG A 24 6.028 6.886 -7.538 1.00 0.00 H new ATOM 0 HH22 ARG A 24 5.758 6.402 -9.215 1.00 0.00 H new ATOM 359 N GLU A 25 -0.311 2.256 -7.699 1.00 0.00 N ATOM 360 CA GLU A 25 -1.628 2.833 -7.912 1.00 0.00 C ATOM 361 C GLU A 25 -2.634 2.236 -6.926 1.00 0.00 C ATOM 362 O GLU A 25 -3.134 2.934 -6.045 1.00 0.00 O ATOM 363 CB GLU A 25 -2.088 2.629 -9.357 1.00 0.00 C ATOM 364 CG GLU A 25 -2.343 3.972 -10.045 1.00 0.00 C ATOM 365 CD GLU A 25 -1.984 3.902 -11.531 1.00 0.00 C ATOM 366 OE1 GLU A 25 -0.776 3.757 -11.817 1.00 0.00 O ATOM 367 OE2 GLU A 25 -2.926 3.996 -12.347 1.00 0.00 O ATOM 0 H GLU A 25 0.190 2.009 -8.553 1.00 0.00 H new ATOM 0 HA GLU A 25 -1.567 3.907 -7.733 1.00 0.00 H new ATOM 0 HB2 GLU A 25 -1.331 2.072 -9.908 1.00 0.00 H new ATOM 0 HB3 GLU A 25 -2.998 2.030 -9.372 1.00 0.00 H new ATOM 0 HG2 GLU A 25 -3.391 4.249 -9.933 1.00 0.00 H new ATOM 0 HG3 GLU A 25 -1.754 4.751 -9.561 1.00 0.00 H new ATOM 374 N ALA A 26 -2.902 0.951 -7.108 1.00 0.00 N ATOM 375 CA ALA A 26 -3.840 0.253 -6.246 1.00 0.00 C ATOM 376 C ALA A 26 -3.448 0.479 -4.784 1.00 0.00 C ATOM 377 O ALA A 26 -4.268 0.918 -3.979 1.00 0.00 O ATOM 378 CB ALA A 26 -3.870 -1.231 -6.618 1.00 0.00 C ATOM 0 H ALA A 26 -2.486 0.375 -7.840 1.00 0.00 H new ATOM 0 HA ALA A 26 -4.849 0.644 -6.382 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -4.574 -1.754 -5.971 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -4.182 -1.339 -7.657 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -2.875 -1.658 -6.492 1.00 0.00 H new ATOM 384 N ASN A 27 -2.195 0.170 -4.486 1.00 0.00 N ATOM 385 CA ASN A 27 -1.684 0.334 -3.136 1.00 0.00 C ATOM 386 C ASN A 27 -2.104 1.704 -2.599 1.00 0.00 C ATOM 387 O ASN A 27 -2.684 1.800 -1.519 1.00 0.00 O ATOM 388 CB ASN A 27 -0.156 0.265 -3.112 1.00 0.00 C ATOM 389 CG ASN A 27 0.342 -1.064 -3.683 1.00 0.00 C ATOM 390 OD1 ASN A 27 -0.400 -2.022 -3.834 1.00 0.00 O ATOM 391 ND2 ASN A 27 1.635 -1.070 -3.992 1.00 0.00 N ATOM 0 H ASN A 27 -1.518 -0.193 -5.157 1.00 0.00 H new ATOM 0 HA ASN A 27 -2.090 -0.470 -2.522 1.00 0.00 H new ATOM 0 HB2 ASN A 27 0.258 1.091 -3.690 1.00 0.00 H new ATOM 0 HB3 ASN A 27 0.201 0.382 -2.089 1.00 0.00 H new ATOM 0 HD21 ASN A 27 2.063 -1.911 -4.381 1.00 0.00 H new ATOM 0 HD22 ASN A 27 2.199 -0.234 -3.841 1.00 0.00 H new ATOM 398 N LEU A 28 -1.795 2.729 -3.379 1.00 0.00 N ATOM 399 CA LEU A 28 -2.133 4.089 -2.996 1.00 0.00 C ATOM 400 C LEU A 28 -3.629 4.171 -2.688 1.00 0.00 C ATOM 401 O LEU A 28 -4.020 4.361 -1.537 1.00 0.00 O ATOM 402 CB LEU A 28 -1.671 5.078 -4.068 1.00 0.00 C ATOM 403 CG LEU A 28 -1.218 6.451 -3.565 1.00 0.00 C ATOM 404 CD1 LEU A 28 0.304 6.586 -3.635 1.00 0.00 C ATOM 405 CD2 LEU A 28 -1.929 7.574 -4.322 1.00 0.00 C ATOM 0 H LEU A 28 -1.314 2.645 -4.275 1.00 0.00 H new ATOM 0 HA LEU A 28 -1.604 4.371 -2.086 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -0.847 4.626 -4.620 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -2.487 5.224 -4.776 1.00 0.00 H new ATOM 0 HG LEU A 28 -1.501 6.541 -2.516 1.00 0.00 H new ATOM 0 HD11 LEU A 28 0.599 7.571 -3.272 1.00 0.00 H new ATOM 0 HD12 LEU A 28 0.766 5.817 -3.016 1.00 0.00 H new ATOM 0 HD13 LEU A 28 0.633 6.467 -4.667 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -1.589 8.539 -3.945 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -1.700 7.498 -5.385 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -3.006 7.486 -4.176 1.00 0.00 H new ATOM 417 N GLN A 29 -4.426 4.024 -3.737 1.00 0.00 N ATOM 418 CA GLN A 29 -5.870 4.078 -3.592 1.00 0.00 C ATOM 419 C GLN A 29 -6.303 3.371 -2.307 1.00 0.00 C ATOM 420 O GLN A 29 -7.056 3.929 -1.510 1.00 0.00 O ATOM 421 CB GLN A 29 -6.567 3.472 -4.813 1.00 0.00 C ATOM 422 CG GLN A 29 -6.469 4.407 -6.020 1.00 0.00 C ATOM 423 CD GLN A 29 -7.694 5.321 -6.106 1.00 0.00 C ATOM 424 OE1 GLN A 29 -8.726 4.968 -6.652 1.00 0.00 O ATOM 425 NE2 GLN A 29 -7.522 6.511 -5.539 1.00 0.00 N ATOM 0 H GLN A 29 -4.098 3.868 -4.690 1.00 0.00 H new ATOM 0 HA GLN A 29 -6.169 5.124 -3.525 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -6.114 2.511 -5.055 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -7.615 3.281 -4.581 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -5.565 5.011 -5.944 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -6.384 3.819 -6.934 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -6.631 6.742 -5.099 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -8.281 7.193 -5.544 1.00 0.00 H new ATOM 434 N ALA A 30 -5.808 2.153 -2.144 1.00 0.00 N ATOM 435 CA ALA A 30 -6.133 1.363 -0.969 1.00 0.00 C ATOM 436 C ALA A 30 -5.708 2.126 0.287 1.00 0.00 C ATOM 437 O ALA A 30 -6.518 2.349 1.186 1.00 0.00 O ATOM 438 CB ALA A 30 -5.462 -0.008 -1.073 1.00 0.00 C ATOM 0 H ALA A 30 -5.184 1.694 -2.807 1.00 0.00 H new ATOM 0 HA ALA A 30 -7.208 1.196 -0.905 1.00 0.00 H new ATOM 0 HB1 ALA A 30 -5.706 -0.600 -0.191 1.00 0.00 H new ATOM 0 HB2 ALA A 30 -5.820 -0.521 -1.965 1.00 0.00 H new ATOM 0 HB3 ALA A 30 -4.381 0.120 -1.137 1.00 0.00 H new ATOM 444 N LEU A 31 -4.439 2.507 0.308 1.00 0.00 N ATOM 445 CA LEU A 31 -3.897 3.241 1.439 1.00 0.00 C ATOM 446 C LEU A 31 -4.737 4.498 1.676 1.00 0.00 C ATOM 447 O LEU A 31 -5.042 4.839 2.818 1.00 0.00 O ATOM 448 CB LEU A 31 -2.409 3.527 1.228 1.00 0.00 C ATOM 449 CG LEU A 31 -1.453 2.379 1.555 1.00 0.00 C ATOM 450 CD1 LEU A 31 -0.186 2.461 0.702 1.00 0.00 C ATOM 451 CD2 LEU A 31 -1.134 2.339 3.051 1.00 0.00 C ATOM 0 H LEU A 31 -3.771 2.321 -0.440 1.00 0.00 H new ATOM 0 HA LEU A 31 -3.958 2.641 2.347 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -2.258 3.814 0.187 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -2.134 4.387 1.838 1.00 0.00 H new ATOM 0 HG LEU A 31 -1.949 1.441 1.306 1.00 0.00 H new ATOM 0 HD11 LEU A 31 0.477 1.633 0.954 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -0.453 2.403 -0.353 1.00 0.00 H new ATOM 0 HD13 LEU A 31 0.323 3.405 0.896 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -0.452 1.513 3.256 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -0.667 3.278 3.349 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -2.055 2.197 3.616 1.00 0.00 H new ATOM 463 N ILE A 32 -5.089 5.152 0.579 1.00 0.00 N ATOM 464 CA ILE A 32 -5.888 6.363 0.653 1.00 0.00 C ATOM 465 C ILE A 32 -7.206 6.057 1.366 1.00 0.00 C ATOM 466 O ILE A 32 -7.528 6.678 2.377 1.00 0.00 O ATOM 467 CB ILE A 32 -6.068 6.972 -0.739 1.00 0.00 C ATOM 468 CG1 ILE A 32 -4.717 7.322 -1.365 1.00 0.00 C ATOM 469 CG2 ILE A 32 -7.008 8.178 -0.693 1.00 0.00 C ATOM 470 CD1 ILE A 32 -4.797 7.302 -2.892 1.00 0.00 C ATOM 0 H ILE A 32 -4.835 4.866 -0.367 1.00 0.00 H new ATOM 0 HA ILE A 32 -5.375 7.122 1.244 1.00 0.00 H new ATOM 0 HB ILE A 32 -6.535 6.224 -1.380 1.00 0.00 H new ATOM 0 HG12 ILE A 32 -4.401 8.309 -1.027 1.00 0.00 H new ATOM 0 HG13 ILE A 32 -3.962 6.612 -1.028 1.00 0.00 H new ATOM 0 HG21 ILE A 32 -7.118 8.592 -1.695 1.00 0.00 H new ATOM 0 HG22 ILE A 32 -7.983 7.865 -0.320 1.00 0.00 H new ATOM 0 HG23 ILE A 32 -6.593 8.938 -0.031 1.00 0.00 H new ATOM 0 HD11 ILE A 32 -3.823 7.554 -3.311 1.00 0.00 H new ATOM 0 HD12 ILE A 32 -5.090 6.307 -3.228 1.00 0.00 H new ATOM 0 HD13 ILE A 32 -5.536 8.030 -3.227 1.00 0.00 H new ATOM 482 N ALA A 33 -7.933 5.098 0.810 1.00 0.00 N ATOM 483 CA ALA A 33 -9.210 4.702 1.380 1.00 0.00 C ATOM 484 C ALA A 33 -9.068 4.577 2.899 1.00 0.00 C ATOM 485 O ALA A 33 -9.713 5.309 3.648 1.00 0.00 O ATOM 486 CB ALA A 33 -9.677 3.398 0.729 1.00 0.00 C ATOM 0 H ALA A 33 -7.662 4.584 -0.028 1.00 0.00 H new ATOM 0 HA ALA A 33 -9.971 5.457 1.180 1.00 0.00 H new ATOM 0 HB1 ALA A 33 -10.635 3.101 1.156 1.00 0.00 H new ATOM 0 HB2 ALA A 33 -9.789 3.547 -0.345 1.00 0.00 H new ATOM 0 HB3 ALA A 33 -8.940 2.616 0.911 1.00 0.00 H new ATOM 492 N THR A 34 -8.221 3.644 3.307 1.00 0.00 N ATOM 493 CA THR A 34 -7.987 3.413 4.723 1.00 0.00 C ATOM 494 C THR A 34 -7.525 4.703 5.403 1.00 0.00 C ATOM 495 O THR A 34 -8.044 5.076 6.454 1.00 0.00 O ATOM 496 CB THR A 34 -6.986 2.264 4.856 1.00 0.00 C ATOM 497 OG1 THR A 34 -5.859 2.695 4.098 1.00 0.00 O ATOM 498 CG2 THR A 34 -7.453 0.995 4.139 1.00 0.00 C ATOM 0 H THR A 34 -7.688 3.039 2.682 1.00 0.00 H new ATOM 0 HA THR A 34 -8.905 3.123 5.234 1.00 0.00 H new ATOM 0 HB THR A 34 -6.822 2.046 5.911 1.00 0.00 H new ATOM 0 HG1 THR A 34 -5.989 2.459 3.156 1.00 0.00 H new ATOM 0 HG21 THR A 34 -6.707 0.211 4.264 1.00 0.00 H new ATOM 0 HG22 THR A 34 -8.401 0.665 4.564 1.00 0.00 H new ATOM 0 HG23 THR A 34 -7.584 1.204 3.077 1.00 0.00 H new ATOM 506 N GLY A 35 -6.553 5.350 4.777 1.00 0.00 N ATOM 507 CA GLY A 35 -6.014 6.590 5.309 1.00 0.00 C ATOM 508 C GLY A 35 -4.553 6.418 5.730 1.00 0.00 C ATOM 509 O GLY A 35 -4.067 7.133 6.604 1.00 0.00 O ATOM 0 H GLY A 35 -6.124 5.038 3.905 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -6.089 7.375 4.557 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -6.607 6.911 6.165 1.00 0.00 H new ATOM 513 N GLY A 36 -3.895 5.465 5.087 1.00 0.00 N ATOM 514 CA GLY A 36 -2.499 5.189 5.384 1.00 0.00 C ATOM 515 C GLY A 36 -2.370 4.088 6.439 1.00 0.00 C ATOM 516 O GLY A 36 -1.856 4.327 7.531 1.00 0.00 O ATOM 0 H GLY A 36 -4.302 4.874 4.362 1.00 0.00 H new ATOM 0 HA2 GLY A 36 -1.983 4.887 4.473 1.00 0.00 H new ATOM 0 HA3 GLY A 36 -2.013 6.097 5.740 1.00 0.00 H new ATOM 520 N ASP A 37 -2.844 2.906 6.075 1.00 0.00 N ATOM 521 CA ASP A 37 -2.788 1.768 6.976 1.00 0.00 C ATOM 522 C ASP A 37 -2.565 0.490 6.164 1.00 0.00 C ATOM 523 O ASP A 37 -3.435 0.079 5.397 1.00 0.00 O ATOM 524 CB ASP A 37 -4.098 1.613 7.751 1.00 0.00 C ATOM 525 CG ASP A 37 -4.061 0.588 8.886 1.00 0.00 C ATOM 526 OD1 ASP A 37 -3.736 -0.581 8.584 1.00 0.00 O ATOM 527 OD2 ASP A 37 -4.359 0.995 10.029 1.00 0.00 O ATOM 0 H ASP A 37 -3.269 2.712 5.168 1.00 0.00 H new ATOM 0 HA ASP A 37 -1.971 1.935 7.678 1.00 0.00 H new ATOM 0 HB2 ASP A 37 -4.374 2.582 8.166 1.00 0.00 H new ATOM 0 HB3 ASP A 37 -4.885 1.330 7.052 1.00 0.00 H new ATOM 532 N VAL A 38 -1.396 -0.102 6.360 1.00 0.00 N ATOM 533 CA VAL A 38 -1.049 -1.324 5.656 1.00 0.00 C ATOM 534 C VAL A 38 -2.045 -2.424 6.029 1.00 0.00 C ATOM 535 O VAL A 38 -2.641 -3.050 5.154 1.00 0.00 O ATOM 536 CB VAL A 38 0.402 -1.706 5.954 1.00 0.00 C ATOM 537 CG1 VAL A 38 0.700 -3.134 5.492 1.00 0.00 C ATOM 538 CG2 VAL A 38 1.374 -0.710 5.317 1.00 0.00 C ATOM 0 H VAL A 38 -0.677 0.242 6.997 1.00 0.00 H new ATOM 0 HA VAL A 38 -1.117 -1.175 4.578 1.00 0.00 H new ATOM 0 HB VAL A 38 0.542 -1.667 7.034 1.00 0.00 H new ATOM 0 HG11 VAL A 38 1.738 -3.380 5.716 1.00 0.00 H new ATOM 0 HG12 VAL A 38 0.042 -3.830 6.013 1.00 0.00 H new ATOM 0 HG13 VAL A 38 0.532 -3.211 4.418 1.00 0.00 H new ATOM 0 HG21 VAL A 38 2.398 -1.005 5.544 1.00 0.00 H new ATOM 0 HG22 VAL A 38 1.230 -0.702 4.237 1.00 0.00 H new ATOM 0 HG23 VAL A 38 1.187 0.287 5.716 1.00 0.00 H new ATOM 548 N ASP A 39 -2.195 -2.625 7.330 1.00 0.00 N ATOM 549 CA ASP A 39 -3.109 -3.638 7.830 1.00 0.00 C ATOM 550 C ASP A 39 -4.455 -3.502 7.115 1.00 0.00 C ATOM 551 O ASP A 39 -4.934 -4.454 6.500 1.00 0.00 O ATOM 552 CB ASP A 39 -3.352 -3.469 9.330 1.00 0.00 C ATOM 553 CG ASP A 39 -3.375 -4.771 10.133 1.00 0.00 C ATOM 554 OD1 ASP A 39 -3.985 -5.738 9.628 1.00 0.00 O ATOM 555 OD2 ASP A 39 -2.782 -4.770 11.233 1.00 0.00 O ATOM 0 H ASP A 39 -1.699 -2.104 8.053 1.00 0.00 H new ATOM 0 HA ASP A 39 -2.663 -4.615 7.645 1.00 0.00 H new ATOM 0 HB2 ASP A 39 -2.575 -2.822 9.738 1.00 0.00 H new ATOM 0 HB3 ASP A 39 -4.302 -2.955 9.473 1.00 0.00 H new ATOM 560 N ALA A 40 -5.026 -2.311 7.219 1.00 0.00 N ATOM 561 CA ALA A 40 -6.307 -2.039 6.590 1.00 0.00 C ATOM 562 C ALA A 40 -6.168 -2.189 5.073 1.00 0.00 C ATOM 563 O ALA A 40 -6.925 -2.930 4.448 1.00 0.00 O ATOM 564 CB ALA A 40 -6.789 -0.644 6.995 1.00 0.00 C ATOM 0 H ALA A 40 -4.625 -1.524 7.729 1.00 0.00 H new ATOM 0 HA ALA A 40 -7.058 -2.754 6.925 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -7.750 -0.440 6.523 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -6.900 -0.598 8.078 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -6.061 0.100 6.672 1.00 0.00 H new ATOM 570 N ALA A 41 -5.197 -1.474 4.526 1.00 0.00 N ATOM 571 CA ALA A 41 -4.949 -1.518 3.095 1.00 0.00 C ATOM 572 C ALA A 41 -4.952 -2.975 2.627 1.00 0.00 C ATOM 573 O ALA A 41 -5.594 -3.309 1.632 1.00 0.00 O ATOM 574 CB ALA A 41 -3.630 -0.808 2.783 1.00 0.00 C ATOM 0 H ALA A 41 -4.572 -0.860 5.048 1.00 0.00 H new ATOM 0 HA ALA A 41 -5.736 -0.995 2.552 1.00 0.00 H new ATOM 0 HB1 ALA A 41 -3.444 -0.841 1.709 1.00 0.00 H new ATOM 0 HB2 ALA A 41 -3.690 0.230 3.109 1.00 0.00 H new ATOM 0 HB3 ALA A 41 -2.815 -1.307 3.308 1.00 0.00 H new ATOM 580 N VAL A 42 -4.226 -3.802 3.365 1.00 0.00 N ATOM 581 CA VAL A 42 -4.137 -5.215 3.037 1.00 0.00 C ATOM 582 C VAL A 42 -5.547 -5.788 2.883 1.00 0.00 C ATOM 583 O VAL A 42 -5.855 -6.424 1.877 1.00 0.00 O ATOM 584 CB VAL A 42 -3.306 -5.945 4.095 1.00 0.00 C ATOM 585 CG1 VAL A 42 -3.384 -7.461 3.901 1.00 0.00 C ATOM 586 CG2 VAL A 42 -1.854 -5.464 4.081 1.00 0.00 C ATOM 0 H VAL A 42 -3.694 -3.521 4.189 1.00 0.00 H new ATOM 0 HA VAL A 42 -3.624 -5.356 2.086 1.00 0.00 H new ATOM 0 HB VAL A 42 -3.726 -5.709 5.073 1.00 0.00 H new ATOM 0 HG11 VAL A 42 -2.785 -7.957 4.665 1.00 0.00 H new ATOM 0 HG12 VAL A 42 -4.421 -7.786 3.985 1.00 0.00 H new ATOM 0 HG13 VAL A 42 -3.001 -7.722 2.914 1.00 0.00 H new ATOM 0 HG21 VAL A 42 -1.286 -5.999 4.842 1.00 0.00 H new ATOM 0 HG22 VAL A 42 -1.417 -5.655 3.101 1.00 0.00 H new ATOM 0 HG23 VAL A 42 -1.823 -4.395 4.290 1.00 0.00 H new ATOM 596 N GLU A 43 -6.365 -5.542 3.896 1.00 0.00 N ATOM 597 CA GLU A 43 -7.735 -6.026 3.885 1.00 0.00 C ATOM 598 C GLU A 43 -8.420 -5.653 2.569 1.00 0.00 C ATOM 599 O GLU A 43 -9.241 -6.412 2.056 1.00 0.00 O ATOM 600 CB GLU A 43 -8.518 -5.483 5.083 1.00 0.00 C ATOM 601 CG GLU A 43 -8.010 -6.092 6.391 1.00 0.00 C ATOM 602 CD GLU A 43 -9.168 -6.640 7.227 1.00 0.00 C ATOM 603 OE1 GLU A 43 -9.984 -5.809 7.680 1.00 0.00 O ATOM 604 OE2 GLU A 43 -9.212 -7.878 7.394 1.00 0.00 O ATOM 0 H GLU A 43 -6.105 -5.014 4.729 1.00 0.00 H new ATOM 0 HA GLU A 43 -7.716 -7.113 3.967 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -8.424 -4.398 5.122 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -9.578 -5.707 4.961 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -7.303 -6.893 6.173 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -7.470 -5.337 6.962 1.00 0.00 H new ATOM 611 N LYS A 44 -8.056 -4.486 2.059 1.00 0.00 N ATOM 612 CA LYS A 44 -8.625 -4.003 0.812 1.00 0.00 C ATOM 613 C LYS A 44 -7.900 -4.663 -0.363 1.00 0.00 C ATOM 614 O LYS A 44 -8.514 -5.377 -1.154 1.00 0.00 O ATOM 615 CB LYS A 44 -8.602 -2.474 0.769 1.00 0.00 C ATOM 616 CG LYS A 44 -9.997 -1.898 1.020 1.00 0.00 C ATOM 617 CD LYS A 44 -10.169 -1.500 2.488 1.00 0.00 C ATOM 618 CE LYS A 44 -11.621 -1.122 2.786 1.00 0.00 C ATOM 619 NZ LYS A 44 -11.706 0.282 3.248 1.00 0.00 N ATOM 0 H LYS A 44 -7.374 -3.860 2.487 1.00 0.00 H new ATOM 0 HA LYS A 44 -9.675 -4.284 0.738 1.00 0.00 H new ATOM 0 HB2 LYS A 44 -7.908 -2.096 1.520 1.00 0.00 H new ATOM 0 HB3 LYS A 44 -8.236 -2.139 -0.201 1.00 0.00 H new ATOM 0 HG2 LYS A 44 -10.155 -1.028 0.383 1.00 0.00 H new ATOM 0 HG3 LYS A 44 -10.753 -2.635 0.748 1.00 0.00 H new ATOM 0 HD2 LYS A 44 -9.865 -2.326 3.131 1.00 0.00 H new ATOM 0 HD3 LYS A 44 -9.515 -0.659 2.720 1.00 0.00 H new ATOM 0 HE2 LYS A 44 -12.229 -1.254 1.891 1.00 0.00 H new ATOM 0 HE3 LYS A 44 -12.027 -1.787 3.548 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 -12.698 0.523 3.446 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 -11.142 0.397 4.114 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 -11.337 0.914 2.509 1.00 0.00 H new ATOM 633 N LEU A 45 -6.603 -4.400 -0.440 1.00 0.00 N ATOM 634 CA LEU A 45 -5.788 -4.958 -1.505 1.00 0.00 C ATOM 635 C LEU A 45 -6.193 -6.415 -1.740 1.00 0.00 C ATOM 636 O LEU A 45 -6.282 -6.862 -2.883 1.00 0.00 O ATOM 637 CB LEU A 45 -4.301 -4.776 -1.194 1.00 0.00 C ATOM 638 CG LEU A 45 -3.706 -3.410 -1.541 1.00 0.00 C ATOM 639 CD1 LEU A 45 -2.342 -3.221 -0.875 1.00 0.00 C ATOM 640 CD2 LEU A 45 -3.637 -3.211 -3.057 1.00 0.00 C ATOM 0 H LEU A 45 -6.097 -3.808 0.218 1.00 0.00 H new ATOM 0 HA LEU A 45 -5.962 -4.423 -2.438 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -4.148 -4.957 -0.130 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -3.741 -5.541 -1.732 1.00 0.00 H new ATOM 0 HG LEU A 45 -4.367 -2.639 -1.145 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -1.941 -2.242 -1.138 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -2.453 -3.289 0.207 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -1.658 -3.997 -1.219 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -3.210 -2.232 -3.276 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -3.011 -3.987 -3.498 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -4.641 -3.272 -3.478 1.00 0.00 H new ATOM 652 N ARG A 46 -6.427 -7.116 -0.640 1.00 0.00 N ATOM 653 CA ARG A 46 -6.821 -8.513 -0.712 1.00 0.00 C ATOM 654 C ARG A 46 -8.163 -8.650 -1.434 1.00 0.00 C ATOM 655 O ARG A 46 -8.266 -9.364 -2.430 1.00 0.00 O ATOM 656 CB ARG A 46 -6.935 -9.125 0.685 1.00 0.00 C ATOM 657 CG ARG A 46 -5.556 -9.484 1.241 1.00 0.00 C ATOM 658 CD ARG A 46 -5.665 -10.549 2.334 1.00 0.00 C ATOM 659 NE ARG A 46 -4.824 -11.717 1.990 1.00 0.00 N ATOM 660 CZ ARG A 46 -4.506 -12.693 2.850 1.00 0.00 C ATOM 661 NH1 ARG A 46 -4.956 -12.648 4.112 1.00 0.00 N ATOM 662 NH2 ARG A 46 -3.737 -13.715 2.450 1.00 0.00 N ATOM 0 H ARG A 46 -6.351 -6.743 0.306 1.00 0.00 H new ATOM 0 HA ARG A 46 -6.050 -9.047 -1.268 1.00 0.00 H new ATOM 0 HB2 ARG A 46 -7.429 -8.421 1.355 1.00 0.00 H new ATOM 0 HB3 ARG A 46 -7.559 -10.018 0.645 1.00 0.00 H new ATOM 0 HG2 ARG A 46 -4.919 -9.849 0.435 1.00 0.00 H new ATOM 0 HG3 ARG A 46 -5.079 -8.591 1.645 1.00 0.00 H new ATOM 0 HD2 ARG A 46 -5.350 -10.133 3.291 1.00 0.00 H new ATOM 0 HD3 ARG A 46 -6.704 -10.860 2.448 1.00 0.00 H new ATOM 0 HE ARG A 46 -4.464 -11.783 1.038 1.00 0.00 H new ATOM 0 HH11 ARG A 46 -5.541 -11.870 4.417 1.00 0.00 H new ATOM 0 HH12 ARG A 46 -4.714 -13.392 4.767 1.00 0.00 H new ATOM 0 HH21 ARG A 46 -3.394 -13.750 1.490 1.00 0.00 H new ATOM 0 HH22 ARG A 46 -3.495 -14.458 3.105 1.00 0.00 H new ATOM 676 N GLN A 47 -9.158 -7.954 -0.902 1.00 0.00 N ATOM 677 CA GLN A 47 -10.489 -7.989 -1.483 1.00 0.00 C ATOM 678 C GLN A 47 -10.410 -7.835 -3.003 1.00 0.00 C ATOM 679 O GLN A 47 -10.944 -8.660 -3.743 1.00 0.00 O ATOM 680 CB GLN A 47 -11.384 -6.911 -0.868 1.00 0.00 C ATOM 681 CG GLN A 47 -11.714 -7.238 0.589 1.00 0.00 C ATOM 682 CD GLN A 47 -12.954 -8.130 0.684 1.00 0.00 C ATOM 683 OE1 GLN A 47 -13.778 -8.189 -0.214 1.00 0.00 O ATOM 684 NE2 GLN A 47 -13.039 -8.818 1.819 1.00 0.00 N ATOM 0 H GLN A 47 -9.069 -7.363 -0.075 1.00 0.00 H new ATOM 0 HA GLN A 47 -10.936 -8.957 -1.259 1.00 0.00 H new ATOM 0 HB2 GLN A 47 -10.885 -5.944 -0.923 1.00 0.00 H new ATOM 0 HB3 GLN A 47 -12.306 -6.827 -1.443 1.00 0.00 H new ATOM 0 HG2 GLN A 47 -10.865 -7.739 1.054 1.00 0.00 H new ATOM 0 HG3 GLN A 47 -11.882 -6.315 1.143 1.00 0.00 H new ATOM 0 HE21 GLN A 47 -12.313 -8.722 2.529 1.00 0.00 H new ATOM 0 HE22 GLN A 47 -13.830 -9.442 1.979 1.00 0.00 H new