USER MOD reduce.3.24.130724 H: found=0, std=0, add=306, rem=0, adj=4 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= -0.0615 K(o=-0.062,f=-0.6) USER MOD Single : A 12 GLN : amide:sc= -1.58 K(o=-1.6,f=-4.3!) USER MOD Single : A 15 GLN : amide:sc=-2.38e-05 X(o=-2.4e-05,f=0) USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 19 MET CE :methyl 162:sc= -3.97! (180deg=-4.21!) USER MOD Single : A 23 ASN : amide:sc= -0.207 K(o=-0.21,f=-1.4) USER MOD Single : A 27 ASN : amide:sc= -0.189 K(o=-0.19,f=-1.7) USER MOD Single : A 29 GLN : amide:sc= -0.382 X(o=-0.38,f=-0.4) USER MOD Single : A 34 THR OG1 : rot -2:sc= 0.21 USER MOD Single : A 44 LYS NZ :NH3+ -176:sc= 0 (180deg=-0.0205) USER MOD Single : A 47 GLN : amide:sc= -0.177 K(o=-0.18,f=-2!) USER MOD ----------------------------------------------------------------- ATOM 83 N PHE A 9 2.661 7.726 1.272 1.00 0.00 N ATOM 84 CA PHE A 9 2.537 6.298 1.511 1.00 0.00 C ATOM 85 C PHE A 9 3.797 5.556 1.062 1.00 0.00 C ATOM 86 O PHE A 9 3.753 4.760 0.126 1.00 0.00 O ATOM 87 CB PHE A 9 1.348 5.807 0.683 1.00 0.00 C ATOM 88 CG PHE A 9 0.074 6.634 0.873 1.00 0.00 C ATOM 89 CD1 PHE A 9 -0.546 6.659 2.083 1.00 0.00 C ATOM 90 CD2 PHE A 9 -0.437 7.342 -0.169 1.00 0.00 C ATOM 91 CE1 PHE A 9 -1.728 7.426 2.258 1.00 0.00 C ATOM 92 CE2 PHE A 9 -1.620 8.109 0.006 1.00 0.00 C ATOM 93 CZ PHE A 9 -2.240 8.135 1.216 1.00 0.00 C ATOM 0 HA PHE A 9 2.397 6.110 2.575 1.00 0.00 H new ATOM 0 HB2 PHE A 9 1.623 5.819 -0.372 1.00 0.00 H new ATOM 0 HB3 PHE A 9 1.139 4.770 0.946 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -0.140 6.096 2.910 1.00 0.00 H new ATOM 0 HD2 PHE A 9 0.056 7.321 -1.130 1.00 0.00 H new ATOM 0 HE1 PHE A 9 -2.221 7.447 3.219 1.00 0.00 H new ATOM 0 HE2 PHE A 9 -2.027 8.671 -0.822 1.00 0.00 H new ATOM 0 HZ PHE A 9 -3.139 8.719 1.350 1.00 0.00 H new ATOM 103 N GLN A 10 4.892 5.843 1.751 1.00 0.00 N ATOM 104 CA GLN A 10 6.162 5.213 1.435 1.00 0.00 C ATOM 105 C GLN A 10 6.303 3.893 2.195 1.00 0.00 C ATOM 106 O GLN A 10 6.208 2.818 1.604 1.00 0.00 O ATOM 107 CB GLN A 10 7.331 6.151 1.744 1.00 0.00 C ATOM 108 CG GLN A 10 8.605 5.358 2.045 1.00 0.00 C ATOM 109 CD GLN A 10 9.853 6.192 1.748 1.00 0.00 C ATOM 110 OE1 GLN A 10 9.946 6.881 0.745 1.00 0.00 O ATOM 111 NE2 GLN A 10 10.803 6.092 2.672 1.00 0.00 N ATOM 0 H GLN A 10 4.925 6.504 2.527 1.00 0.00 H new ATOM 0 HA GLN A 10 6.183 4.999 0.366 1.00 0.00 H new ATOM 0 HB2 GLN A 10 7.503 6.815 0.897 1.00 0.00 H new ATOM 0 HB3 GLN A 10 7.081 6.781 2.597 1.00 0.00 H new ATOM 0 HG2 GLN A 10 8.608 5.052 3.091 1.00 0.00 H new ATOM 0 HG3 GLN A 10 8.621 4.447 1.446 1.00 0.00 H new ATOM 0 HE21 GLN A 10 10.660 5.497 3.488 1.00 0.00 H new ATOM 0 HE22 GLN A 10 11.675 6.610 2.565 1.00 0.00 H new ATOM 120 N VAL A 11 6.528 4.016 3.495 1.00 0.00 N ATOM 121 CA VAL A 11 6.683 2.845 4.342 1.00 0.00 C ATOM 122 C VAL A 11 5.648 1.791 3.942 1.00 0.00 C ATOM 123 O VAL A 11 5.979 0.615 3.798 1.00 0.00 O ATOM 124 CB VAL A 11 6.587 3.249 5.815 1.00 0.00 C ATOM 125 CG1 VAL A 11 6.750 2.032 6.728 1.00 0.00 C ATOM 126 CG2 VAL A 11 7.613 4.331 6.155 1.00 0.00 C ATOM 0 H VAL A 11 6.607 4.908 3.983 1.00 0.00 H new ATOM 0 HA VAL A 11 7.669 2.401 4.204 1.00 0.00 H new ATOM 0 HB VAL A 11 5.594 3.665 5.985 1.00 0.00 H new ATOM 0 HG11 VAL A 11 6.678 2.346 7.769 1.00 0.00 H new ATOM 0 HG12 VAL A 11 5.965 1.308 6.512 1.00 0.00 H new ATOM 0 HG13 VAL A 11 7.724 1.574 6.554 1.00 0.00 H new ATOM 0 HG21 VAL A 11 7.523 4.600 7.208 1.00 0.00 H new ATOM 0 HG22 VAL A 11 8.617 3.954 5.961 1.00 0.00 H new ATOM 0 HG23 VAL A 11 7.431 5.212 5.539 1.00 0.00 H new ATOM 136 N GLN A 12 4.417 2.251 3.775 1.00 0.00 N ATOM 137 CA GLN A 12 3.332 1.362 3.395 1.00 0.00 C ATOM 138 C GLN A 12 3.600 0.757 2.015 1.00 0.00 C ATOM 139 O GLN A 12 3.420 -0.443 1.814 1.00 0.00 O ATOM 140 CB GLN A 12 1.989 2.094 3.420 1.00 0.00 C ATOM 141 CG GLN A 12 1.598 2.473 4.850 1.00 0.00 C ATOM 142 CD GLN A 12 1.545 3.993 5.019 1.00 0.00 C ATOM 143 OE1 GLN A 12 2.110 4.750 4.247 1.00 0.00 O ATOM 144 NE2 GLN A 12 0.835 4.396 6.069 1.00 0.00 N ATOM 0 H GLN A 12 4.147 3.227 3.896 1.00 0.00 H new ATOM 0 HA GLN A 12 3.281 0.552 4.122 1.00 0.00 H new ATOM 0 HB2 GLN A 12 2.049 2.992 2.805 1.00 0.00 H new ATOM 0 HB3 GLN A 12 1.217 1.460 2.984 1.00 0.00 H new ATOM 0 HG2 GLN A 12 0.626 2.043 5.091 1.00 0.00 H new ATOM 0 HG3 GLN A 12 2.317 2.050 5.552 1.00 0.00 H new ATOM 0 HE21 GLN A 12 0.387 3.709 6.676 1.00 0.00 H new ATOM 0 HE22 GLN A 12 0.738 5.392 6.267 1.00 0.00 H new ATOM 153 N LEU A 13 4.027 1.615 1.101 1.00 0.00 N ATOM 154 CA LEU A 13 4.322 1.180 -0.254 1.00 0.00 C ATOM 155 C LEU A 13 5.525 0.235 -0.231 1.00 0.00 C ATOM 156 O LEU A 13 5.664 -0.621 -1.104 1.00 0.00 O ATOM 157 CB LEU A 13 4.505 2.387 -1.176 1.00 0.00 C ATOM 158 CG LEU A 13 3.222 3.008 -1.731 1.00 0.00 C ATOM 159 CD1 LEU A 13 3.514 4.338 -2.429 1.00 0.00 C ATOM 160 CD2 LEU A 13 2.491 2.027 -2.650 1.00 0.00 C ATOM 0 H LEU A 13 4.176 2.610 1.272 1.00 0.00 H new ATOM 0 HA LEU A 13 3.483 0.618 -0.665 1.00 0.00 H new ATOM 0 HB2 LEU A 13 5.051 3.157 -0.630 1.00 0.00 H new ATOM 0 HB3 LEU A 13 5.132 2.086 -2.015 1.00 0.00 H new ATOM 0 HG LEU A 13 2.557 3.222 -0.895 1.00 0.00 H new ATOM 0 HD11 LEU A 13 2.585 4.758 -2.814 1.00 0.00 H new ATOM 0 HD12 LEU A 13 3.959 5.033 -1.717 1.00 0.00 H new ATOM 0 HD13 LEU A 13 4.207 4.172 -3.254 1.00 0.00 H new ATOM 0 HD21 LEU A 13 1.582 2.493 -3.031 1.00 0.00 H new ATOM 0 HD22 LEU A 13 3.139 1.759 -3.485 1.00 0.00 H new ATOM 0 HD23 LEU A 13 2.230 1.129 -2.090 1.00 0.00 H new ATOM 172 N GLU A 14 6.365 0.422 0.777 1.00 0.00 N ATOM 173 CA GLU A 14 7.551 -0.403 0.925 1.00 0.00 C ATOM 174 C GLU A 14 7.190 -1.741 1.574 1.00 0.00 C ATOM 175 O GLU A 14 7.454 -2.801 1.007 1.00 0.00 O ATOM 176 CB GLU A 14 8.628 0.325 1.733 1.00 0.00 C ATOM 177 CG GLU A 14 9.532 -0.670 2.463 1.00 0.00 C ATOM 178 CD GLU A 14 10.941 -0.100 2.645 1.00 0.00 C ATOM 179 OE1 GLU A 14 11.028 1.108 2.954 1.00 0.00 O ATOM 180 OE2 GLU A 14 11.897 -0.885 2.470 1.00 0.00 O ATOM 0 H GLU A 14 6.247 1.133 1.499 1.00 0.00 H new ATOM 0 HA GLU A 14 7.958 -0.601 -0.067 1.00 0.00 H new ATOM 0 HB2 GLU A 14 9.228 0.947 1.069 1.00 0.00 H new ATOM 0 HB3 GLU A 14 8.157 0.992 2.455 1.00 0.00 H new ATOM 0 HG2 GLU A 14 9.104 -0.909 3.437 1.00 0.00 H new ATOM 0 HG3 GLU A 14 9.583 -1.602 1.900 1.00 0.00 H new ATOM 187 N GLN A 15 6.593 -1.649 2.753 1.00 0.00 N ATOM 188 CA GLN A 15 6.193 -2.839 3.484 1.00 0.00 C ATOM 189 C GLN A 15 5.264 -3.701 2.627 1.00 0.00 C ATOM 190 O GLN A 15 5.385 -4.925 2.614 1.00 0.00 O ATOM 191 CB GLN A 15 5.528 -2.469 4.812 1.00 0.00 C ATOM 192 CG GLN A 15 6.574 -2.240 5.904 1.00 0.00 C ATOM 193 CD GLN A 15 6.005 -2.568 7.286 1.00 0.00 C ATOM 194 OE1 GLN A 15 5.878 -3.717 7.677 1.00 0.00 O ATOM 195 NE2 GLN A 15 5.670 -1.498 8.001 1.00 0.00 N ATOM 0 H GLN A 15 6.377 -0.769 3.220 1.00 0.00 H new ATOM 0 HA GLN A 15 7.087 -3.419 3.712 1.00 0.00 H new ATOM 0 HB2 GLN A 15 4.928 -1.568 4.684 1.00 0.00 H new ATOM 0 HB3 GLN A 15 4.848 -3.264 5.116 1.00 0.00 H new ATOM 0 HG2 GLN A 15 7.449 -2.861 5.710 1.00 0.00 H new ATOM 0 HG3 GLN A 15 6.908 -1.203 5.881 1.00 0.00 H new ATOM 0 HE21 GLN A 15 5.802 -0.564 7.614 1.00 0.00 H new ATOM 0 HE22 GLN A 15 5.281 -1.611 8.937 1.00 0.00 H new ATOM 204 N LEU A 16 4.358 -3.029 1.933 1.00 0.00 N ATOM 205 CA LEU A 16 3.409 -3.719 1.076 1.00 0.00 C ATOM 206 C LEU A 16 4.167 -4.437 -0.042 1.00 0.00 C ATOM 207 O LEU A 16 3.976 -5.633 -0.257 1.00 0.00 O ATOM 208 CB LEU A 16 2.340 -2.748 0.569 1.00 0.00 C ATOM 209 CG LEU A 16 1.324 -2.268 1.607 1.00 0.00 C ATOM 210 CD1 LEU A 16 0.489 -1.109 1.061 1.00 0.00 C ATOM 211 CD2 LEU A 16 0.450 -3.425 2.095 1.00 0.00 C ATOM 0 H LEU A 16 4.261 -2.014 1.947 1.00 0.00 H new ATOM 0 HA LEU A 16 2.872 -4.482 1.639 1.00 0.00 H new ATOM 0 HB2 LEU A 16 2.840 -1.875 0.149 1.00 0.00 H new ATOM 0 HB3 LEU A 16 1.798 -3.228 -0.246 1.00 0.00 H new ATOM 0 HG LEU A 16 1.871 -1.891 2.472 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -0.225 -0.787 1.819 1.00 0.00 H new ATOM 0 HD12 LEU A 16 1.145 -0.277 0.804 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -0.049 -1.436 0.171 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -0.263 -3.056 2.832 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -0.090 -3.855 1.251 1.00 0.00 H new ATOM 0 HD23 LEU A 16 1.079 -4.190 2.550 1.00 0.00 H new ATOM 223 N ARG A 17 5.011 -3.677 -0.724 1.00 0.00 N ATOM 224 CA ARG A 17 5.799 -4.226 -1.815 1.00 0.00 C ATOM 225 C ARG A 17 6.314 -5.620 -1.449 1.00 0.00 C ATOM 226 O ARG A 17 6.280 -6.534 -2.271 1.00 0.00 O ATOM 227 CB ARG A 17 6.987 -3.322 -2.146 1.00 0.00 C ATOM 228 CG ARG A 17 7.632 -3.726 -3.473 1.00 0.00 C ATOM 229 CD ARG A 17 7.908 -2.499 -4.345 1.00 0.00 C ATOM 230 NE ARG A 17 8.215 -2.921 -5.730 1.00 0.00 N ATOM 231 CZ ARG A 17 9.365 -3.500 -6.101 1.00 0.00 C ATOM 232 NH1 ARG A 17 10.324 -3.728 -5.193 1.00 0.00 N ATOM 233 NH2 ARG A 17 9.557 -3.850 -7.380 1.00 0.00 N ATOM 0 H ARG A 17 5.167 -2.685 -0.542 1.00 0.00 H new ATOM 0 HA ARG A 17 5.152 -4.292 -2.690 1.00 0.00 H new ATOM 0 HB2 ARG A 17 6.655 -2.285 -2.200 1.00 0.00 H new ATOM 0 HB3 ARG A 17 7.726 -3.379 -1.346 1.00 0.00 H new ATOM 0 HG2 ARG A 17 8.564 -4.257 -3.281 1.00 0.00 H new ATOM 0 HG3 ARG A 17 6.976 -4.415 -4.005 1.00 0.00 H new ATOM 0 HD2 ARG A 17 7.042 -1.838 -4.341 1.00 0.00 H new ATOM 0 HD3 ARG A 17 8.744 -1.932 -3.935 1.00 0.00 H new ATOM 0 HE ARG A 17 7.507 -2.761 -6.447 1.00 0.00 H new ATOM 0 HH11 ARG A 17 10.178 -3.461 -4.219 1.00 0.00 H new ATOM 0 HH12 ARG A 17 11.199 -4.169 -5.475 1.00 0.00 H new ATOM 0 HH21 ARG A 17 8.828 -3.676 -8.071 1.00 0.00 H new ATOM 0 HH22 ARG A 17 10.433 -4.291 -7.662 1.00 0.00 H new ATOM 247 N SER A 18 6.778 -5.738 -0.213 1.00 0.00 N ATOM 248 CA SER A 18 7.300 -7.005 0.272 1.00 0.00 C ATOM 249 C SER A 18 6.191 -8.059 0.279 1.00 0.00 C ATOM 250 O SER A 18 6.399 -9.187 -0.164 1.00 0.00 O ATOM 251 CB SER A 18 7.898 -6.854 1.672 1.00 0.00 C ATOM 252 OG SER A 18 9.302 -7.099 1.682 1.00 0.00 O ATOM 0 H SER A 18 6.803 -4.978 0.467 1.00 0.00 H new ATOM 0 HA SER A 18 8.095 -7.328 -0.400 1.00 0.00 H new ATOM 0 HB2 SER A 18 7.703 -5.848 2.043 1.00 0.00 H new ATOM 0 HB3 SER A 18 7.404 -7.546 2.354 1.00 0.00 H new ATOM 0 HG SER A 18 9.646 -6.991 2.593 1.00 0.00 H new ATOM 258 N MET A 19 5.036 -7.653 0.788 1.00 0.00 N ATOM 259 CA MET A 19 3.894 -8.549 0.859 1.00 0.00 C ATOM 260 C MET A 19 3.516 -9.067 -0.530 1.00 0.00 C ATOM 261 O MET A 19 2.782 -10.046 -0.652 1.00 0.00 O ATOM 262 CB MET A 19 2.703 -7.809 1.470 1.00 0.00 C ATOM 263 CG MET A 19 2.768 -7.832 2.999 1.00 0.00 C ATOM 264 SD MET A 19 1.378 -8.739 3.655 1.00 0.00 S ATOM 265 CE MET A 19 0.481 -7.409 4.438 1.00 0.00 C ATOM 0 H MET A 19 4.867 -6.716 1.155 1.00 0.00 H new ATOM 0 HA MET A 19 4.163 -9.402 1.483 1.00 0.00 H new ATOM 0 HB2 MET A 19 2.692 -6.777 1.119 1.00 0.00 H new ATOM 0 HB3 MET A 19 1.774 -8.270 1.135 1.00 0.00 H new ATOM 0 HG2 MET A 19 3.700 -8.293 3.325 1.00 0.00 H new ATOM 0 HG3 MET A 19 2.764 -6.813 3.387 1.00 0.00 H new ATOM 0 HE1 MET A 19 -0.548 -7.720 4.617 1.00 0.00 H new ATOM 0 HE2 MET A 19 0.955 -7.160 5.387 1.00 0.00 H new ATOM 0 HE3 MET A 19 0.487 -6.534 3.788 1.00 0.00 H new ATOM 275 N GLY A 20 4.035 -8.386 -1.541 1.00 0.00 N ATOM 276 CA GLY A 20 3.761 -8.765 -2.917 1.00 0.00 C ATOM 277 C GLY A 20 2.784 -7.786 -3.571 1.00 0.00 C ATOM 278 O GLY A 20 2.064 -8.150 -4.501 1.00 0.00 O ATOM 0 H GLY A 20 4.644 -7.574 -1.435 1.00 0.00 H new ATOM 0 HA2 GLY A 20 4.692 -8.789 -3.484 1.00 0.00 H new ATOM 0 HA3 GLY A 20 3.345 -9.772 -2.945 1.00 0.00 H new ATOM 282 N PHE A 21 2.789 -6.564 -3.060 1.00 0.00 N ATOM 283 CA PHE A 21 1.912 -5.530 -3.583 1.00 0.00 C ATOM 284 C PHE A 21 2.666 -4.604 -4.540 1.00 0.00 C ATOM 285 O PHE A 21 3.086 -3.514 -4.152 1.00 0.00 O ATOM 286 CB PHE A 21 1.418 -4.715 -2.387 1.00 0.00 C ATOM 287 CG PHE A 21 0.438 -5.467 -1.484 1.00 0.00 C ATOM 288 CD1 PHE A 21 -0.712 -5.975 -2.004 1.00 0.00 C ATOM 289 CD2 PHE A 21 0.715 -5.626 -0.162 1.00 0.00 C ATOM 290 CE1 PHE A 21 -1.622 -6.673 -1.166 1.00 0.00 C ATOM 291 CE2 PHE A 21 -0.195 -6.324 0.675 1.00 0.00 C ATOM 292 CZ PHE A 21 -1.344 -6.833 0.155 1.00 0.00 C ATOM 0 H PHE A 21 3.387 -6.266 -2.289 1.00 0.00 H new ATOM 0 HA PHE A 21 1.088 -5.984 -4.133 1.00 0.00 H new ATOM 0 HB2 PHE A 21 2.277 -4.403 -1.793 1.00 0.00 H new ATOM 0 HB3 PHE A 21 0.937 -3.808 -2.752 1.00 0.00 H new ATOM 0 HD1 PHE A 21 -0.933 -5.848 -3.053 1.00 0.00 H new ATOM 0 HD2 PHE A 21 1.627 -5.221 0.251 1.00 0.00 H new ATOM 0 HE1 PHE A 21 -2.535 -7.077 -1.578 1.00 0.00 H new ATOM 0 HE2 PHE A 21 0.025 -6.451 1.725 1.00 0.00 H new ATOM 0 HZ PHE A 21 -2.036 -7.364 0.792 1.00 0.00 H new ATOM 302 N LEU A 22 2.815 -5.071 -5.771 1.00 0.00 N ATOM 303 CA LEU A 22 3.511 -4.298 -6.785 1.00 0.00 C ATOM 304 C LEU A 22 2.495 -3.477 -7.581 1.00 0.00 C ATOM 305 O LEU A 22 2.601 -3.366 -8.802 1.00 0.00 O ATOM 306 CB LEU A 22 4.379 -5.211 -7.653 1.00 0.00 C ATOM 307 CG LEU A 22 4.924 -6.467 -6.969 1.00 0.00 C ATOM 308 CD1 LEU A 22 5.257 -6.191 -5.501 1.00 0.00 C ATOM 309 CD2 LEU A 22 3.957 -7.641 -7.127 1.00 0.00 C ATOM 0 H LEU A 22 2.466 -5.975 -6.089 1.00 0.00 H new ATOM 0 HA LEU A 22 4.198 -3.591 -6.320 1.00 0.00 H new ATOM 0 HB2 LEU A 22 3.794 -5.518 -8.520 1.00 0.00 H new ATOM 0 HB3 LEU A 22 5.222 -4.630 -8.027 1.00 0.00 H new ATOM 0 HG LEU A 22 5.854 -6.748 -7.463 1.00 0.00 H new ATOM 0 HD11 LEU A 22 5.642 -7.100 -5.038 1.00 0.00 H new ATOM 0 HD12 LEU A 22 6.010 -5.405 -5.440 1.00 0.00 H new ATOM 0 HD13 LEU A 22 4.356 -5.871 -4.977 1.00 0.00 H new ATOM 0 HD21 LEU A 22 4.369 -8.521 -6.632 1.00 0.00 H new ATOM 0 HD22 LEU A 22 2.998 -7.386 -6.676 1.00 0.00 H new ATOM 0 HD23 LEU A 22 3.814 -7.855 -8.186 1.00 0.00 H new ATOM 321 N ASN A 23 1.533 -2.923 -6.858 1.00 0.00 N ATOM 322 CA ASN A 23 0.498 -2.115 -7.481 1.00 0.00 C ATOM 323 C ASN A 23 0.358 -0.796 -6.719 1.00 0.00 C ATOM 324 O ASN A 23 -0.714 -0.485 -6.202 1.00 0.00 O ATOM 325 CB ASN A 23 -0.855 -2.829 -7.445 1.00 0.00 C ATOM 326 CG ASN A 23 -1.771 -2.325 -8.562 1.00 0.00 C ATOM 327 OD1 ASN A 23 -1.467 -1.379 -9.270 1.00 0.00 O ATOM 328 ND2 ASN A 23 -2.906 -3.007 -8.679 1.00 0.00 N ATOM 0 H ASN A 23 1.448 -3.018 -5.846 1.00 0.00 H new ATOM 0 HA ASN A 23 0.786 -1.940 -8.518 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -0.706 -3.904 -7.549 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -1.331 -2.666 -6.478 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -3.585 -2.748 -9.395 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -3.098 -3.789 -8.053 1.00 0.00 H new ATOM 335 N ARG A 24 1.456 -0.056 -6.673 1.00 0.00 N ATOM 336 CA ARG A 24 1.468 1.222 -5.982 1.00 0.00 C ATOM 337 C ARG A 24 0.163 1.978 -6.240 1.00 0.00 C ATOM 338 O ARG A 24 -0.527 2.371 -5.301 1.00 0.00 O ATOM 339 CB ARG A 24 2.647 2.083 -6.438 1.00 0.00 C ATOM 340 CG ARG A 24 3.980 1.410 -6.104 1.00 0.00 C ATOM 341 CD ARG A 24 5.005 2.436 -5.617 1.00 0.00 C ATOM 342 NE ARG A 24 6.162 2.473 -6.539 1.00 0.00 N ATOM 343 CZ ARG A 24 6.211 3.218 -7.652 1.00 0.00 C ATOM 344 NH1 ARG A 24 5.170 3.992 -7.987 1.00 0.00 N ATOM 345 NH2 ARG A 24 7.302 3.190 -8.430 1.00 0.00 N ATOM 0 H ARG A 24 2.343 -0.317 -7.103 1.00 0.00 H new ATOM 0 HA ARG A 24 1.570 1.021 -4.916 1.00 0.00 H new ATOM 0 HB2 ARG A 24 2.582 2.255 -7.512 1.00 0.00 H new ATOM 0 HB3 ARG A 24 2.597 3.059 -5.955 1.00 0.00 H new ATOM 0 HG2 ARG A 24 3.826 0.652 -5.336 1.00 0.00 H new ATOM 0 HG3 ARG A 24 4.364 0.898 -6.986 1.00 0.00 H new ATOM 0 HD2 ARG A 24 4.545 3.422 -5.558 1.00 0.00 H new ATOM 0 HD3 ARG A 24 5.339 2.180 -4.612 1.00 0.00 H new ATOM 0 HE ARG A 24 6.972 1.896 -6.313 1.00 0.00 H new ATOM 0 HH11 ARG A 24 4.340 4.014 -7.395 1.00 0.00 H new ATOM 0 HH12 ARG A 24 5.208 4.559 -8.834 1.00 0.00 H new ATOM 0 HH21 ARG A 24 8.095 2.602 -8.175 1.00 0.00 H new ATOM 0 HH22 ARG A 24 7.339 3.757 -9.277 1.00 0.00 H new ATOM 359 N GLU A 25 -0.136 2.157 -7.518 1.00 0.00 N ATOM 360 CA GLU A 25 -1.346 2.859 -7.911 1.00 0.00 C ATOM 361 C GLU A 25 -2.518 2.437 -7.022 1.00 0.00 C ATOM 362 O GLU A 25 -3.152 3.276 -6.385 1.00 0.00 O ATOM 363 CB GLU A 25 -1.665 2.618 -9.388 1.00 0.00 C ATOM 364 CG GLU A 25 -1.403 3.876 -10.218 1.00 0.00 C ATOM 365 CD GLU A 25 -2.231 3.866 -11.505 1.00 0.00 C ATOM 366 OE1 GLU A 25 -3.470 3.973 -11.384 1.00 0.00 O ATOM 367 OE2 GLU A 25 -1.606 3.750 -12.581 1.00 0.00 O ATOM 0 H GLU A 25 0.438 1.828 -8.294 1.00 0.00 H new ATOM 0 HA GLU A 25 -1.181 3.928 -7.778 1.00 0.00 H new ATOM 0 HB2 GLU A 25 -1.057 1.796 -9.766 1.00 0.00 H new ATOM 0 HB3 GLU A 25 -2.708 2.318 -9.494 1.00 0.00 H new ATOM 0 HG2 GLU A 25 -1.648 4.761 -9.631 1.00 0.00 H new ATOM 0 HG3 GLU A 25 -0.343 3.940 -10.464 1.00 0.00 H new ATOM 374 N ALA A 26 -2.770 1.136 -7.008 1.00 0.00 N ATOM 375 CA ALA A 26 -3.854 0.593 -6.207 1.00 0.00 C ATOM 376 C ALA A 26 -3.539 0.798 -4.724 1.00 0.00 C ATOM 377 O ALA A 26 -4.354 1.346 -3.984 1.00 0.00 O ATOM 378 CB ALA A 26 -4.060 -0.882 -6.561 1.00 0.00 C ATOM 0 H ALA A 26 -2.242 0.443 -7.538 1.00 0.00 H new ATOM 0 HA ALA A 26 -4.788 1.114 -6.420 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -4.873 -1.290 -5.961 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -4.310 -0.971 -7.618 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -3.144 -1.437 -6.357 1.00 0.00 H new ATOM 384 N ASN A 27 -2.355 0.348 -4.335 1.00 0.00 N ATOM 385 CA ASN A 27 -1.923 0.476 -2.954 1.00 0.00 C ATOM 386 C ASN A 27 -2.251 1.883 -2.450 1.00 0.00 C ATOM 387 O ASN A 27 -2.827 2.043 -1.375 1.00 0.00 O ATOM 388 CB ASN A 27 -0.413 0.268 -2.828 1.00 0.00 C ATOM 389 CG ASN A 27 -0.003 -1.109 -3.353 1.00 0.00 C ATOM 390 OD1 ASN A 27 -0.802 -2.025 -3.456 1.00 0.00 O ATOM 391 ND2 ASN A 27 1.283 -1.204 -3.677 1.00 0.00 N ATOM 0 H ASN A 27 -1.682 -0.106 -4.952 1.00 0.00 H new ATOM 0 HA ASN A 27 -2.441 -0.282 -2.367 1.00 0.00 H new ATOM 0 HB2 ASN A 27 0.112 1.044 -3.384 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -0.115 0.367 -1.784 1.00 0.00 H new ATOM 0 HD21 ASN A 27 1.655 -2.083 -4.037 1.00 0.00 H new ATOM 0 HD22 ASN A 27 1.898 -0.398 -3.566 1.00 0.00 H new ATOM 398 N LEU A 28 -1.869 2.868 -3.250 1.00 0.00 N ATOM 399 CA LEU A 28 -2.115 4.256 -2.899 1.00 0.00 C ATOM 400 C LEU A 28 -3.603 4.446 -2.598 1.00 0.00 C ATOM 401 O LEU A 28 -3.986 4.647 -1.447 1.00 0.00 O ATOM 402 CB LEU A 28 -1.585 5.187 -3.991 1.00 0.00 C ATOM 403 CG LEU A 28 -1.068 6.548 -3.520 1.00 0.00 C ATOM 404 CD1 LEU A 28 0.461 6.583 -3.516 1.00 0.00 C ATOM 405 CD2 LEU A 28 -1.666 7.681 -4.356 1.00 0.00 C ATOM 0 H LEU A 28 -1.391 2.732 -4.141 1.00 0.00 H new ATOM 0 HA LEU A 28 -1.570 4.522 -1.993 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -0.778 4.676 -4.516 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -2.381 5.354 -4.716 1.00 0.00 H new ATOM 0 HG LEU A 28 -1.395 6.700 -2.491 1.00 0.00 H new ATOM 0 HD11 LEU A 28 0.802 7.561 -3.177 1.00 0.00 H new ATOM 0 HD12 LEU A 28 0.841 5.814 -2.844 1.00 0.00 H new ATOM 0 HD13 LEU A 28 0.832 6.399 -4.524 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -1.282 8.637 -4.000 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -1.391 7.546 -5.402 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -2.752 7.668 -4.262 1.00 0.00 H new ATOM 417 N GLN A 29 -4.401 4.375 -3.653 1.00 0.00 N ATOM 418 CA GLN A 29 -5.839 4.536 -3.516 1.00 0.00 C ATOM 419 C GLN A 29 -6.339 3.804 -2.270 1.00 0.00 C ATOM 420 O GLN A 29 -6.989 4.402 -1.413 1.00 0.00 O ATOM 421 CB GLN A 29 -6.567 4.046 -4.769 1.00 0.00 C ATOM 422 CG GLN A 29 -6.410 5.042 -5.920 1.00 0.00 C ATOM 423 CD GLN A 29 -7.133 6.355 -5.612 1.00 0.00 C ATOM 424 OE1 GLN A 29 -8.310 6.385 -5.291 1.00 0.00 O ATOM 425 NE2 GLN A 29 -6.366 7.435 -5.727 1.00 0.00 N ATOM 0 H GLN A 29 -4.079 4.208 -4.606 1.00 0.00 H new ATOM 0 HA GLN A 29 -6.057 5.598 -3.401 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -6.172 3.075 -5.067 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -7.625 3.905 -4.547 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -5.352 5.238 -6.094 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -6.810 4.609 -6.837 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -5.388 7.339 -6.000 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -6.756 8.359 -5.542 1.00 0.00 H new ATOM 434 N ALA A 30 -6.017 2.521 -2.207 1.00 0.00 N ATOM 435 CA ALA A 30 -6.425 1.700 -1.079 1.00 0.00 C ATOM 436 C ALA A 30 -5.942 2.349 0.219 1.00 0.00 C ATOM 437 O ALA A 30 -6.692 2.438 1.190 1.00 0.00 O ATOM 438 CB ALA A 30 -5.884 0.281 -1.258 1.00 0.00 C ATOM 0 H ALA A 30 -5.478 2.029 -2.919 1.00 0.00 H new ATOM 0 HA ALA A 30 -7.512 1.630 -1.028 1.00 0.00 H new ATOM 0 HB1 ALA A 30 -6.190 -0.334 -0.412 1.00 0.00 H new ATOM 0 HB2 ALA A 30 -6.280 -0.146 -2.179 1.00 0.00 H new ATOM 0 HB3 ALA A 30 -4.796 0.310 -1.310 1.00 0.00 H new ATOM 444 N LEU A 31 -4.691 2.787 0.195 1.00 0.00 N ATOM 445 CA LEU A 31 -4.099 3.425 1.358 1.00 0.00 C ATOM 446 C LEU A 31 -4.867 4.709 1.676 1.00 0.00 C ATOM 447 O LEU A 31 -5.256 4.937 2.821 1.00 0.00 O ATOM 448 CB LEU A 31 -2.599 3.642 1.145 1.00 0.00 C ATOM 449 CG LEU A 31 -1.724 2.389 1.216 1.00 0.00 C ATOM 450 CD1 LEU A 31 -0.479 2.539 0.339 1.00 0.00 C ATOM 451 CD2 LEU A 31 -1.366 2.051 2.665 1.00 0.00 C ATOM 0 H LEU A 31 -4.072 2.712 -0.612 1.00 0.00 H new ATOM 0 HA LEU A 31 -4.183 2.778 2.231 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -2.454 4.108 0.170 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -2.245 4.351 1.893 1.00 0.00 H new ATOM 0 HG LEU A 31 -2.297 1.550 0.822 1.00 0.00 H new ATOM 0 HD11 LEU A 31 0.126 1.635 0.408 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -0.780 2.696 -0.697 1.00 0.00 H new ATOM 0 HD13 LEU A 31 0.106 3.393 0.680 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -0.744 1.156 2.687 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -0.820 2.884 3.109 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -2.279 1.872 3.233 1.00 0.00 H new ATOM 463 N ILE A 32 -5.062 5.515 0.643 1.00 0.00 N ATOM 464 CA ILE A 32 -5.777 6.771 0.798 1.00 0.00 C ATOM 465 C ILE A 32 -7.116 6.509 1.489 1.00 0.00 C ATOM 466 O ILE A 32 -7.518 7.259 2.378 1.00 0.00 O ATOM 467 CB ILE A 32 -5.909 7.482 -0.550 1.00 0.00 C ATOM 468 CG1 ILE A 32 -4.537 7.713 -1.186 1.00 0.00 C ATOM 469 CG2 ILE A 32 -6.702 8.783 -0.409 1.00 0.00 C ATOM 470 CD1 ILE A 32 -4.621 7.647 -2.712 1.00 0.00 C ATOM 0 H ILE A 32 -4.737 5.323 -0.305 1.00 0.00 H new ATOM 0 HA ILE A 32 -5.216 7.452 1.438 1.00 0.00 H new ATOM 0 HB ILE A 32 -6.470 6.834 -1.223 1.00 0.00 H new ATOM 0 HG12 ILE A 32 -4.150 8.686 -0.881 1.00 0.00 H new ATOM 0 HG13 ILE A 32 -3.834 6.963 -0.824 1.00 0.00 H new ATOM 0 HG21 ILE A 32 -6.781 9.268 -1.382 1.00 0.00 H new ATOM 0 HG22 ILE A 32 -7.700 8.561 -0.032 1.00 0.00 H new ATOM 0 HG23 ILE A 32 -6.190 9.447 0.287 1.00 0.00 H new ATOM 0 HD11 ILE A 32 -3.632 7.815 -3.138 1.00 0.00 H new ATOM 0 HD12 ILE A 32 -4.985 6.665 -3.014 1.00 0.00 H new ATOM 0 HD13 ILE A 32 -5.306 8.414 -3.072 1.00 0.00 H new ATOM 482 N ALA A 33 -7.771 5.442 1.055 1.00 0.00 N ATOM 483 CA ALA A 33 -9.057 5.071 1.621 1.00 0.00 C ATOM 484 C ALA A 33 -8.886 4.772 3.112 1.00 0.00 C ATOM 485 O ALA A 33 -9.682 5.222 3.934 1.00 0.00 O ATOM 486 CB ALA A 33 -9.630 3.881 0.849 1.00 0.00 C ATOM 0 H ALA A 33 -7.435 4.822 0.318 1.00 0.00 H new ATOM 0 HA ALA A 33 -9.768 5.892 1.529 1.00 0.00 H new ATOM 0 HB1 ALA A 33 -10.595 3.602 1.273 1.00 0.00 H new ATOM 0 HB2 ALA A 33 -9.760 4.155 -0.198 1.00 0.00 H new ATOM 0 HB3 ALA A 33 -8.945 3.037 0.921 1.00 0.00 H new ATOM 492 N THR A 34 -7.842 4.013 3.414 1.00 0.00 N ATOM 493 CA THR A 34 -7.557 3.649 4.792 1.00 0.00 C ATOM 494 C THR A 34 -6.636 4.686 5.438 1.00 0.00 C ATOM 495 O THR A 34 -5.955 4.390 6.419 1.00 0.00 O ATOM 496 CB THR A 34 -6.975 2.234 4.795 1.00 0.00 C ATOM 497 OG1 THR A 34 -5.751 2.359 4.077 1.00 0.00 O ATOM 498 CG2 THR A 34 -7.802 1.259 3.954 1.00 0.00 C ATOM 0 H THR A 34 -7.184 3.641 2.729 1.00 0.00 H new ATOM 0 HA THR A 34 -8.464 3.645 5.396 1.00 0.00 H new ATOM 0 HB THR A 34 -6.915 1.869 5.820 1.00 0.00 H new ATOM 0 HG1 THR A 34 -5.648 3.282 3.763 1.00 0.00 H new ATOM 0 HG21 THR A 34 -7.346 0.270 3.990 1.00 0.00 H new ATOM 0 HG22 THR A 34 -8.816 1.206 4.351 1.00 0.00 H new ATOM 0 HG23 THR A 34 -7.834 1.606 2.921 1.00 0.00 H new ATOM 506 N GLY A 35 -6.644 5.879 4.862 1.00 0.00 N ATOM 507 CA GLY A 35 -5.818 6.961 5.369 1.00 0.00 C ATOM 508 C GLY A 35 -4.417 6.460 5.725 1.00 0.00 C ATOM 509 O GLY A 35 -3.980 6.587 6.868 1.00 0.00 O ATOM 0 H GLY A 35 -7.210 6.120 4.048 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -5.747 7.750 4.621 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -6.287 7.399 6.250 1.00 0.00 H new ATOM 513 N GLY A 36 -3.751 5.902 4.725 1.00 0.00 N ATOM 514 CA GLY A 36 -2.408 5.381 4.919 1.00 0.00 C ATOM 515 C GLY A 36 -2.394 4.281 5.982 1.00 0.00 C ATOM 516 O GLY A 36 -2.004 4.522 7.124 1.00 0.00 O ATOM 0 H GLY A 36 -4.116 5.799 3.778 1.00 0.00 H new ATOM 0 HA2 GLY A 36 -2.028 4.986 3.977 1.00 0.00 H new ATOM 0 HA3 GLY A 36 -1.740 6.189 5.218 1.00 0.00 H new ATOM 520 N ASP A 37 -2.824 3.098 5.570 1.00 0.00 N ATOM 521 CA ASP A 37 -2.866 1.961 6.473 1.00 0.00 C ATOM 522 C ASP A 37 -2.597 0.678 5.683 1.00 0.00 C ATOM 523 O ASP A 37 -3.330 0.355 4.749 1.00 0.00 O ATOM 524 CB ASP A 37 -4.241 1.831 7.132 1.00 0.00 C ATOM 525 CG ASP A 37 -4.305 0.852 8.306 1.00 0.00 C ATOM 526 OD1 ASP A 37 -3.534 -0.132 8.268 1.00 0.00 O ATOM 527 OD2 ASP A 37 -5.123 1.109 9.215 1.00 0.00 O ATOM 0 H ASP A 37 -3.147 2.902 4.622 1.00 0.00 H new ATOM 0 HA ASP A 37 -2.110 2.114 7.243 1.00 0.00 H new ATOM 0 HB2 ASP A 37 -4.554 2.815 7.481 1.00 0.00 H new ATOM 0 HB3 ASP A 37 -4.961 1.517 6.377 1.00 0.00 H new ATOM 532 N VAL A 38 -1.545 -0.018 6.087 1.00 0.00 N ATOM 533 CA VAL A 38 -1.171 -1.258 5.429 1.00 0.00 C ATOM 534 C VAL A 38 -2.139 -2.366 5.849 1.00 0.00 C ATOM 535 O VAL A 38 -2.826 -2.946 5.009 1.00 0.00 O ATOM 536 CB VAL A 38 0.290 -1.594 5.737 1.00 0.00 C ATOM 537 CG1 VAL A 38 0.675 -2.955 5.153 1.00 0.00 C ATOM 538 CG2 VAL A 38 1.224 -0.495 5.227 1.00 0.00 C ATOM 0 H VAL A 38 -0.940 0.253 6.862 1.00 0.00 H new ATOM 0 HA VAL A 38 -1.246 -1.153 4.347 1.00 0.00 H new ATOM 0 HB VAL A 38 0.399 -1.651 6.820 1.00 0.00 H new ATOM 0 HG11 VAL A 38 1.718 -3.169 5.386 1.00 0.00 H new ATOM 0 HG12 VAL A 38 0.040 -3.729 5.585 1.00 0.00 H new ATOM 0 HG13 VAL A 38 0.541 -2.938 4.071 1.00 0.00 H new ATOM 0 HG21 VAL A 38 2.256 -0.758 5.459 1.00 0.00 H new ATOM 0 HG22 VAL A 38 1.109 -0.392 4.148 1.00 0.00 H new ATOM 0 HG23 VAL A 38 0.973 0.449 5.711 1.00 0.00 H new ATOM 548 N ASP A 39 -2.163 -2.627 7.147 1.00 0.00 N ATOM 549 CA ASP A 39 -3.037 -3.654 7.688 1.00 0.00 C ATOM 550 C ASP A 39 -4.400 -3.573 6.999 1.00 0.00 C ATOM 551 O ASP A 39 -4.896 -4.570 6.477 1.00 0.00 O ATOM 552 CB ASP A 39 -3.253 -3.458 9.190 1.00 0.00 C ATOM 553 CG ASP A 39 -3.838 -4.668 9.922 1.00 0.00 C ATOM 554 OD1 ASP A 39 -3.205 -5.742 9.839 1.00 0.00 O ATOM 555 OD2 ASP A 39 -4.905 -4.491 10.548 1.00 0.00 O ATOM 0 H ASP A 39 -1.591 -2.145 7.841 1.00 0.00 H new ATOM 0 HA ASP A 39 -2.567 -4.622 7.515 1.00 0.00 H new ATOM 0 HB2 ASP A 39 -2.298 -3.201 9.649 1.00 0.00 H new ATOM 0 HB3 ASP A 39 -3.917 -2.606 9.338 1.00 0.00 H new ATOM 560 N ALA A 40 -4.968 -2.376 7.021 1.00 0.00 N ATOM 561 CA ALA A 40 -6.265 -2.152 6.405 1.00 0.00 C ATOM 562 C ALA A 40 -6.147 -2.348 4.892 1.00 0.00 C ATOM 563 O ALA A 40 -6.799 -3.221 4.322 1.00 0.00 O ATOM 564 CB ALA A 40 -6.772 -0.757 6.774 1.00 0.00 C ATOM 0 H ALA A 40 -4.554 -1.551 7.456 1.00 0.00 H new ATOM 0 HA ALA A 40 -6.995 -2.872 6.775 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -7.745 -0.589 6.312 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -6.867 -0.679 7.857 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -6.066 -0.007 6.416 1.00 0.00 H new ATOM 570 N ALA A 41 -5.309 -1.520 4.284 1.00 0.00 N ATOM 571 CA ALA A 41 -5.097 -1.591 2.849 1.00 0.00 C ATOM 572 C ALA A 41 -5.038 -3.058 2.418 1.00 0.00 C ATOM 573 O ALA A 41 -5.658 -3.443 1.427 1.00 0.00 O ATOM 574 CB ALA A 41 -3.824 -0.825 2.482 1.00 0.00 C ATOM 0 H ALA A 41 -4.769 -0.797 4.760 1.00 0.00 H new ATOM 0 HA ALA A 41 -5.925 -1.123 2.316 1.00 0.00 H new ATOM 0 HB1 ALA A 41 -3.665 -0.878 1.405 1.00 0.00 H new ATOM 0 HB2 ALA A 41 -3.927 0.218 2.782 1.00 0.00 H new ATOM 0 HB3 ALA A 41 -2.972 -1.268 2.997 1.00 0.00 H new ATOM 580 N VAL A 42 -4.288 -3.837 3.183 1.00 0.00 N ATOM 581 CA VAL A 42 -4.140 -5.253 2.893 1.00 0.00 C ATOM 582 C VAL A 42 -5.524 -5.903 2.830 1.00 0.00 C ATOM 583 O VAL A 42 -5.842 -6.604 1.871 1.00 0.00 O ATOM 584 CB VAL A 42 -3.219 -5.906 3.925 1.00 0.00 C ATOM 585 CG1 VAL A 42 -3.125 -7.416 3.698 1.00 0.00 C ATOM 586 CG2 VAL A 42 -1.832 -5.261 3.908 1.00 0.00 C ATOM 0 H VAL A 42 -3.776 -3.514 4.004 1.00 0.00 H new ATOM 0 HA VAL A 42 -3.668 -5.396 1.921 1.00 0.00 H new ATOM 0 HB VAL A 42 -3.652 -5.742 4.912 1.00 0.00 H new ATOM 0 HG11 VAL A 42 -2.464 -7.856 4.445 1.00 0.00 H new ATOM 0 HG12 VAL A 42 -4.117 -7.859 3.785 1.00 0.00 H new ATOM 0 HG13 VAL A 42 -2.727 -7.610 2.702 1.00 0.00 H new ATOM 0 HG21 VAL A 42 -1.197 -5.744 4.651 1.00 0.00 H new ATOM 0 HG22 VAL A 42 -1.388 -5.379 2.920 1.00 0.00 H new ATOM 0 HG23 VAL A 42 -1.921 -4.200 4.141 1.00 0.00 H new ATOM 596 N GLU A 43 -6.310 -5.647 3.866 1.00 0.00 N ATOM 597 CA GLU A 43 -7.652 -6.199 3.941 1.00 0.00 C ATOM 598 C GLU A 43 -8.411 -5.928 2.641 1.00 0.00 C ATOM 599 O GLU A 43 -9.220 -6.748 2.208 1.00 0.00 O ATOM 600 CB GLU A 43 -8.410 -5.636 5.145 1.00 0.00 C ATOM 601 CG GLU A 43 -7.710 -6.005 6.455 1.00 0.00 C ATOM 602 CD GLU A 43 -8.177 -7.372 6.959 1.00 0.00 C ATOM 603 OE1 GLU A 43 -9.363 -7.459 7.347 1.00 0.00 O ATOM 604 OE2 GLU A 43 -7.338 -8.299 6.946 1.00 0.00 O ATOM 0 H GLU A 43 -6.043 -5.065 4.660 1.00 0.00 H new ATOM 0 HA GLU A 43 -7.573 -7.278 4.075 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -8.482 -4.552 5.060 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -9.429 -6.023 5.151 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -6.631 -6.018 6.304 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -7.917 -5.245 7.209 1.00 0.00 H new ATOM 611 N LYS A 44 -8.122 -4.776 2.053 1.00 0.00 N ATOM 612 CA LYS A 44 -8.767 -4.388 0.811 1.00 0.00 C ATOM 613 C LYS A 44 -8.013 -5.010 -0.367 1.00 0.00 C ATOM 614 O LYS A 44 -8.583 -5.785 -1.133 1.00 0.00 O ATOM 615 CB LYS A 44 -8.892 -2.865 0.725 1.00 0.00 C ATOM 616 CG LYS A 44 -10.042 -2.360 1.599 1.00 0.00 C ATOM 617 CD LYS A 44 -9.538 -1.945 2.983 1.00 0.00 C ATOM 618 CE LYS A 44 -10.705 -1.736 3.951 1.00 0.00 C ATOM 619 NZ LYS A 44 -11.055 -3.008 4.621 1.00 0.00 N ATOM 0 H LYS A 44 -7.450 -4.099 2.414 1.00 0.00 H new ATOM 0 HA LYS A 44 -9.787 -4.771 0.776 1.00 0.00 H new ATOM 0 HB2 LYS A 44 -7.958 -2.401 1.043 1.00 0.00 H new ATOM 0 HB3 LYS A 44 -9.059 -2.568 -0.310 1.00 0.00 H new ATOM 0 HG2 LYS A 44 -10.526 -1.512 1.115 1.00 0.00 H new ATOM 0 HG3 LYS A 44 -10.796 -3.141 1.702 1.00 0.00 H new ATOM 0 HD2 LYS A 44 -8.868 -2.711 3.375 1.00 0.00 H new ATOM 0 HD3 LYS A 44 -8.958 -1.025 2.902 1.00 0.00 H new ATOM 0 HE2 LYS A 44 -10.438 -0.987 4.696 1.00 0.00 H new ATOM 0 HE3 LYS A 44 -11.570 -1.353 3.410 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 -11.891 -2.865 5.223 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 -11.264 -3.732 3.904 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 -10.256 -3.323 5.208 1.00 0.00 H new ATOM 633 N LEU A 45 -6.744 -4.647 -0.473 1.00 0.00 N ATOM 634 CA LEU A 45 -5.906 -5.159 -1.544 1.00 0.00 C ATOM 635 C LEU A 45 -6.191 -6.650 -1.739 1.00 0.00 C ATOM 636 O LEU A 45 -6.249 -7.131 -2.870 1.00 0.00 O ATOM 637 CB LEU A 45 -4.434 -4.845 -1.269 1.00 0.00 C ATOM 638 CG LEU A 45 -3.999 -3.399 -1.514 1.00 0.00 C ATOM 639 CD1 LEU A 45 -2.598 -3.145 -0.955 1.00 0.00 C ATOM 640 CD2 LEU A 45 -4.098 -3.040 -2.998 1.00 0.00 C ATOM 0 H LEU A 45 -6.275 -4.004 0.165 1.00 0.00 H new ATOM 0 HA LEU A 45 -6.143 -4.662 -2.485 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -4.217 -5.098 -0.231 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -3.822 -5.498 -1.891 1.00 0.00 H new ATOM 0 HG LEU A 45 -4.683 -2.742 -0.978 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -2.314 -2.110 -1.143 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -2.595 -3.333 0.119 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -1.886 -3.811 -1.442 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -3.783 -2.007 -3.144 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -3.453 -3.701 -3.576 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -5.129 -3.156 -3.332 1.00 0.00 H new ATOM 652 N ARG A 46 -6.360 -7.339 -0.620 1.00 0.00 N ATOM 653 CA ARG A 46 -6.638 -8.765 -0.654 1.00 0.00 C ATOM 654 C ARG A 46 -7.931 -9.036 -1.426 1.00 0.00 C ATOM 655 O ARG A 46 -7.929 -9.780 -2.405 1.00 0.00 O ATOM 656 CB ARG A 46 -6.766 -9.335 0.760 1.00 0.00 C ATOM 657 CG ARG A 46 -5.389 -9.587 1.377 1.00 0.00 C ATOM 658 CD ARG A 46 -5.468 -10.642 2.482 1.00 0.00 C ATOM 659 NE ARG A 46 -5.191 -11.983 1.922 1.00 0.00 N ATOM 660 CZ ARG A 46 -5.232 -13.118 2.633 1.00 0.00 C ATOM 661 NH1 ARG A 46 -5.538 -13.080 3.937 1.00 0.00 N ATOM 662 NH2 ARG A 46 -4.966 -14.290 2.042 1.00 0.00 N ATOM 0 H ARG A 46 -6.310 -6.936 0.316 1.00 0.00 H new ATOM 0 HA ARG A 46 -5.803 -9.254 -1.156 1.00 0.00 H new ATOM 0 HB2 ARG A 46 -7.327 -8.641 1.386 1.00 0.00 H new ATOM 0 HB3 ARG A 46 -7.331 -10.267 0.730 1.00 0.00 H new ATOM 0 HG2 ARG A 46 -4.695 -9.916 0.604 1.00 0.00 H new ATOM 0 HG3 ARG A 46 -4.994 -8.657 1.785 1.00 0.00 H new ATOM 0 HD2 ARG A 46 -4.749 -10.412 3.268 1.00 0.00 H new ATOM 0 HD3 ARG A 46 -6.457 -10.627 2.940 1.00 0.00 H new ATOM 0 HE ARG A 46 -4.954 -12.048 0.932 1.00 0.00 H new ATOM 0 HH11 ARG A 46 -5.740 -12.187 4.388 1.00 0.00 H new ATOM 0 HH12 ARG A 46 -5.569 -13.944 4.479 1.00 0.00 H new ATOM 0 HH21 ARG A 46 -4.732 -14.319 1.050 1.00 0.00 H new ATOM 0 HH22 ARG A 46 -4.997 -15.153 2.584 1.00 0.00 H new ATOM 676 N GLN A 47 -9.004 -8.417 -0.955 1.00 0.00 N ATOM 677 CA GLN A 47 -10.301 -8.582 -1.589 1.00 0.00 C ATOM 678 C GLN A 47 -10.181 -8.387 -3.102 1.00 0.00 C ATOM 679 O GLN A 47 -10.576 -9.257 -3.876 1.00 0.00 O ATOM 680 CB GLN A 47 -11.329 -7.619 -0.991 1.00 0.00 C ATOM 681 CG GLN A 47 -11.749 -8.066 0.410 1.00 0.00 C ATOM 682 CD GLN A 47 -13.167 -7.593 0.735 1.00 0.00 C ATOM 683 OE1 GLN A 47 -13.990 -7.371 -0.138 1.00 0.00 O ATOM 684 NE2 GLN A 47 -13.406 -7.452 2.036 1.00 0.00 N ATOM 0 H GLN A 47 -9.002 -7.801 -0.142 1.00 0.00 H new ATOM 0 HA GLN A 47 -10.650 -9.597 -1.400 1.00 0.00 H new ATOM 0 HB2 GLN A 47 -10.908 -6.615 -0.945 1.00 0.00 H new ATOM 0 HB3 GLN A 47 -12.205 -7.568 -1.638 1.00 0.00 H new ATOM 0 HG2 GLN A 47 -11.700 -9.153 0.479 1.00 0.00 H new ATOM 0 HG3 GLN A 47 -11.051 -7.668 1.147 1.00 0.00 H new ATOM 0 HE21 GLN A 47 -12.672 -7.655 2.714 1.00 0.00 H new ATOM 0 HE22 GLN A 47 -14.323 -7.141 2.355 1.00 0.00 H new