USER MOD reduce.3.24.130724 H: found=0, std=0, add=335, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 336 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 9 THR OG1 : rot 25:sc= 0.0868 USER MOD Single : A 13 MET CE :methyl -174:sc= -5.62 (180deg=-5.7) USER MOD Single : A 15 HIS : no HD1:sc= -0.0822 X(o=-0.082,f=-0.27) USER MOD Single : A 19 MET CE :methyl -140:sc= -2.04 (180deg=-3.4!) USER MOD Single : A 22 CYS SG : rot 180:sc= 0 USER MOD Single : A 25 GLN : amide:sc= -0.103 X(o=-0.1,f=0) USER MOD Single : A 27 ASN : amide:sc= -0.148 K(o=-0.15,f=-4.6!) USER MOD Single : A 32 LYS NZ :NH3+ -162:sc= -1.06 (180deg=-1.51) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 HIS : no HD1:sc= -2.91 X(o=-2.9,f=-2.8!) USER MOD Single : A 35 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 36 TYR OH : rot 180:sc= 0 USER MOD Single : A 37 ASN : amide:sc= -0.798 K(o=-0.8,f=-2.4!) USER MOD Single : A 40 GLN : amide:sc= 0 X(o=0,f=-0.056) USER MOD Single : A 43 THR OG1 : rot 76:sc= 0.493 USER MOD Single : A 47 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 83 N THR A 9 -5.001 6.654 -1.333 1.00 0.00 N ATOM 84 CA THR A 9 -4.949 5.274 -0.868 1.00 0.00 C ATOM 85 C THR A 9 -5.675 4.341 -1.831 1.00 0.00 C ATOM 86 O THR A 9 -5.107 3.356 -2.301 1.00 0.00 O ATOM 87 CB THR A 9 -5.571 5.130 0.534 1.00 0.00 C ATOM 88 OG1 THR A 9 -4.915 6.011 1.453 1.00 0.00 O ATOM 89 CG2 THR A 9 -5.460 3.696 1.030 1.00 0.00 C ATOM 0 HA THR A 9 -3.896 4.996 -0.821 1.00 0.00 H new ATOM 0 HB THR A 9 -6.627 5.394 0.469 1.00 0.00 H new ATOM 0 HG1 THR A 9 -4.524 6.764 0.962 1.00 0.00 H new ATOM 0 HG21 THR A 9 -5.906 3.618 2.022 1.00 0.00 H new ATOM 0 HG22 THR A 9 -5.985 3.032 0.343 1.00 0.00 H new ATOM 0 HG23 THR A 9 -4.410 3.409 1.081 1.00 0.00 H new ATOM 97 N ALA A 10 -6.932 4.659 -2.121 1.00 0.00 N ATOM 98 CA ALA A 10 -7.734 3.850 -3.031 1.00 0.00 C ATOM 99 C ALA A 10 -6.965 3.536 -4.310 1.00 0.00 C ATOM 100 O ALA A 10 -6.943 2.394 -4.768 1.00 0.00 O ATOM 101 CB ALA A 10 -9.038 4.562 -3.359 1.00 0.00 C ATOM 0 H ALA A 10 -7.417 5.471 -1.739 1.00 0.00 H new ATOM 0 HA ALA A 10 -7.962 2.907 -2.534 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -9.627 3.947 -4.039 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -9.602 4.730 -2.441 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -8.821 5.520 -3.832 1.00 0.00 H new ATOM 107 N ALA A 11 -6.335 4.558 -4.882 1.00 0.00 N ATOM 108 CA ALA A 11 -5.563 4.390 -6.107 1.00 0.00 C ATOM 109 C ALA A 11 -4.719 3.121 -6.055 1.00 0.00 C ATOM 110 O ALA A 11 -4.910 2.203 -6.853 1.00 0.00 O ATOM 111 CB ALA A 11 -4.679 5.605 -6.345 1.00 0.00 C ATOM 0 H ALA A 11 -6.344 5.510 -4.516 1.00 0.00 H new ATOM 0 HA ALA A 11 -6.263 4.295 -6.937 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -4.108 5.466 -7.263 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -5.301 6.495 -6.436 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -3.993 5.726 -5.506 1.00 0.00 H new ATOM 117 N LEU A 12 -3.785 3.076 -5.111 1.00 0.00 N ATOM 118 CA LEU A 12 -2.911 1.919 -4.955 1.00 0.00 C ATOM 119 C LEU A 12 -3.720 0.661 -4.657 1.00 0.00 C ATOM 120 O LEU A 12 -3.707 -0.295 -5.432 1.00 0.00 O ATOM 121 CB LEU A 12 -1.900 2.166 -3.834 1.00 0.00 C ATOM 122 CG LEU A 12 -0.796 3.179 -4.137 1.00 0.00 C ATOM 123 CD1 LEU A 12 -0.041 2.785 -5.397 1.00 0.00 C ATOM 124 CD2 LEU A 12 -1.379 4.578 -4.279 1.00 0.00 C ATOM 0 H LEU A 12 -3.614 3.827 -4.443 1.00 0.00 H new ATOM 0 HA LEU A 12 -2.376 1.771 -5.893 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -2.442 2.503 -2.951 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -1.433 1.215 -3.577 1.00 0.00 H new ATOM 0 HG LEU A 12 -0.094 3.182 -3.303 1.00 0.00 H new ATOM 0 HD11 LEU A 12 0.741 3.518 -5.597 1.00 0.00 H new ATOM 0 HD12 LEU A 12 0.410 1.802 -5.259 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -0.732 2.752 -6.240 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -0.578 5.286 -4.494 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -2.103 4.590 -5.094 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -1.874 4.862 -3.350 1.00 0.00 H new ATOM 136 N MET A 13 -4.424 0.670 -3.530 1.00 0.00 N ATOM 137 CA MET A 13 -5.243 -0.470 -3.132 1.00 0.00 C ATOM 138 C MET A 13 -5.891 -1.125 -4.347 1.00 0.00 C ATOM 139 O MET A 13 -5.973 -2.350 -4.433 1.00 0.00 O ATOM 140 CB MET A 13 -6.321 -0.029 -2.140 1.00 0.00 C ATOM 141 CG MET A 13 -5.762 0.475 -0.819 1.00 0.00 C ATOM 142 SD MET A 13 -6.965 0.389 0.522 1.00 0.00 S ATOM 143 CE MET A 13 -6.486 -1.148 1.308 1.00 0.00 C ATOM 0 H MET A 13 -4.444 1.453 -2.877 1.00 0.00 H new ATOM 0 HA MET A 13 -4.594 -1.201 -2.651 1.00 0.00 H new ATOM 0 HB2 MET A 13 -6.922 0.759 -2.595 1.00 0.00 H new ATOM 0 HB3 MET A 13 -6.990 -0.868 -1.946 1.00 0.00 H new ATOM 0 HG2 MET A 13 -4.884 -0.113 -0.552 1.00 0.00 H new ATOM 0 HG3 MET A 13 -5.430 1.506 -0.939 1.00 0.00 H new ATOM 0 HE1 MET A 13 -7.203 -1.395 2.091 1.00 0.00 H new ATOM 0 HE2 MET A 13 -6.470 -1.946 0.566 1.00 0.00 H new ATOM 0 HE3 MET A 13 -5.494 -1.039 1.746 1.00 0.00 H new ATOM 153 N ALA A 14 -6.349 -0.302 -5.284 1.00 0.00 N ATOM 154 CA ALA A 14 -6.987 -0.802 -6.495 1.00 0.00 C ATOM 155 C ALA A 14 -6.098 -1.816 -7.206 1.00 0.00 C ATOM 156 O ALA A 14 -6.473 -2.977 -7.372 1.00 0.00 O ATOM 157 CB ALA A 14 -7.327 0.351 -7.428 1.00 0.00 C ATOM 0 H ALA A 14 -6.290 0.715 -5.228 1.00 0.00 H new ATOM 0 HA ALA A 14 -7.910 -1.306 -6.207 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -7.803 -0.038 -8.328 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -8.008 1.037 -6.925 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -6.414 0.880 -7.700 1.00 0.00 H new ATOM 163 N HIS A 15 -4.918 -1.370 -7.625 1.00 0.00 N ATOM 164 CA HIS A 15 -3.974 -2.239 -8.319 1.00 0.00 C ATOM 165 C HIS A 15 -3.997 -3.646 -7.729 1.00 0.00 C ATOM 166 O HIS A 15 -4.168 -4.631 -8.450 1.00 0.00 O ATOM 167 CB HIS A 15 -2.561 -1.662 -8.238 1.00 0.00 C ATOM 168 CG HIS A 15 -2.328 -0.514 -9.171 1.00 0.00 C ATOM 169 ND1 HIS A 15 -2.889 -0.441 -10.429 1.00 0.00 N ATOM 170 CD2 HIS A 15 -1.591 0.611 -9.023 1.00 0.00 C ATOM 171 CE1 HIS A 15 -2.506 0.679 -11.015 1.00 0.00 C ATOM 172 NE2 HIS A 15 -1.717 1.336 -10.183 1.00 0.00 N ATOM 0 H HIS A 15 -4.593 -0.412 -7.496 1.00 0.00 H new ATOM 0 HA HIS A 15 -4.274 -2.297 -9.365 1.00 0.00 H new ATOM 0 HB2 HIS A 15 -2.370 -1.334 -7.216 1.00 0.00 H new ATOM 0 HB3 HIS A 15 -1.842 -2.451 -8.459 1.00 0.00 H new ATOM 0 HD2 HIS A 15 -1.012 0.888 -8.155 1.00 0.00 H new ATOM 0 HE1 HIS A 15 -2.789 1.003 -12.006 1.00 0.00 H new ATOM 0 HE2 HIS A 15 -1.274 2.235 -10.371 1.00 0.00 H new ATOM 181 N LEU A 16 -3.822 -3.734 -6.415 1.00 0.00 N ATOM 182 CA LEU A 16 -3.822 -5.021 -5.728 1.00 0.00 C ATOM 183 C LEU A 16 -5.090 -5.807 -6.043 1.00 0.00 C ATOM 184 O LEU A 16 -5.031 -6.984 -6.400 1.00 0.00 O ATOM 185 CB LEU A 16 -3.698 -4.814 -4.217 1.00 0.00 C ATOM 186 CG LEU A 16 -2.279 -4.639 -3.678 1.00 0.00 C ATOM 187 CD1 LEU A 16 -1.430 -5.859 -4.002 1.00 0.00 C ATOM 188 CD2 LEU A 16 -1.644 -3.378 -4.246 1.00 0.00 C ATOM 0 H LEU A 16 -3.678 -2.930 -5.804 1.00 0.00 H new ATOM 0 HA LEU A 16 -2.965 -5.594 -6.082 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -4.281 -3.935 -3.942 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -4.153 -5.668 -3.715 1.00 0.00 H new ATOM 0 HG LEU A 16 -2.333 -4.538 -2.594 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -0.423 -5.716 -3.610 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -1.875 -6.743 -3.546 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -1.383 -5.993 -5.083 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -0.634 -3.270 -3.851 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -1.603 -3.449 -5.333 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -2.240 -2.511 -3.961 1.00 0.00 H new ATOM 200 N PHE A 17 -6.237 -5.148 -5.912 1.00 0.00 N ATOM 201 CA PHE A 17 -7.520 -5.785 -6.184 1.00 0.00 C ATOM 202 C PHE A 17 -7.520 -6.441 -7.562 1.00 0.00 C ATOM 203 O PHE A 17 -8.064 -7.530 -7.741 1.00 0.00 O ATOM 204 CB PHE A 17 -8.652 -4.759 -6.095 1.00 0.00 C ATOM 205 CG PHE A 17 -9.171 -4.560 -4.700 1.00 0.00 C ATOM 206 CD1 PHE A 17 -9.774 -5.603 -4.015 1.00 0.00 C ATOM 207 CD2 PHE A 17 -9.058 -3.329 -4.073 1.00 0.00 C ATOM 208 CE1 PHE A 17 -10.253 -5.423 -2.731 1.00 0.00 C ATOM 209 CE2 PHE A 17 -9.534 -3.144 -2.789 1.00 0.00 C ATOM 210 CZ PHE A 17 -10.134 -4.191 -2.118 1.00 0.00 C ATOM 0 H PHE A 17 -6.304 -4.173 -5.619 1.00 0.00 H new ATOM 0 HA PHE A 17 -7.680 -6.558 -5.433 1.00 0.00 H new ATOM 0 HB2 PHE A 17 -8.297 -3.804 -6.482 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -9.473 -5.078 -6.737 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -9.871 -6.568 -4.490 1.00 0.00 H new ATOM 0 HD2 PHE A 17 -8.593 -2.505 -4.594 1.00 0.00 H new ATOM 0 HE1 PHE A 17 -10.720 -6.245 -2.208 1.00 0.00 H new ATOM 0 HE2 PHE A 17 -9.437 -2.181 -2.310 1.00 0.00 H new ATOM 0 HZ PHE A 17 -10.510 -4.047 -1.116 1.00 0.00 H new ATOM 220 N GLU A 18 -6.907 -5.769 -8.531 1.00 0.00 N ATOM 221 CA GLU A 18 -6.838 -6.285 -9.893 1.00 0.00 C ATOM 222 C GLU A 18 -5.825 -7.422 -9.993 1.00 0.00 C ATOM 223 O GLU A 18 -6.145 -8.514 -10.461 1.00 0.00 O ATOM 224 CB GLU A 18 -6.465 -5.167 -10.868 1.00 0.00 C ATOM 225 CG GLU A 18 -7.521 -4.080 -10.981 1.00 0.00 C ATOM 226 CD GLU A 18 -6.946 -2.754 -11.439 1.00 0.00 C ATOM 227 OE1 GLU A 18 -5.744 -2.515 -11.199 1.00 0.00 O ATOM 228 OE2 GLU A 18 -7.698 -1.955 -12.035 1.00 0.00 O ATOM 0 H GLU A 18 -6.451 -4.866 -8.398 1.00 0.00 H new ATOM 0 HA GLU A 18 -7.822 -6.673 -10.157 1.00 0.00 H new ATOM 0 HB2 GLU A 18 -5.525 -4.717 -10.549 1.00 0.00 H new ATOM 0 HB3 GLU A 18 -6.293 -5.599 -11.854 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -8.292 -4.399 -11.682 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -8.005 -3.947 -10.014 1.00 0.00 H new ATOM 235 N MET A 19 -4.600 -7.156 -9.549 1.00 0.00 N ATOM 236 CA MET A 19 -3.540 -8.155 -9.588 1.00 0.00 C ATOM 237 C MET A 19 -4.045 -9.504 -9.086 1.00 0.00 C ATOM 238 O MET A 19 -4.093 -10.478 -9.837 1.00 0.00 O ATOM 239 CB MET A 19 -2.348 -7.699 -8.745 1.00 0.00 C ATOM 240 CG MET A 19 -1.440 -6.711 -9.460 1.00 0.00 C ATOM 241 SD MET A 19 0.114 -6.438 -8.586 1.00 0.00 S ATOM 242 CE MET A 19 -0.133 -4.774 -7.970 1.00 0.00 C ATOM 0 H MET A 19 -4.318 -6.257 -9.158 1.00 0.00 H new ATOM 0 HA MET A 19 -3.221 -8.269 -10.624 1.00 0.00 H new ATOM 0 HB2 MET A 19 -2.717 -7.242 -7.827 1.00 0.00 H new ATOM 0 HB3 MET A 19 -1.764 -8.572 -8.454 1.00 0.00 H new ATOM 0 HG2 MET A 19 -1.228 -7.079 -10.464 1.00 0.00 H new ATOM 0 HG3 MET A 19 -1.961 -5.760 -9.572 1.00 0.00 H new ATOM 0 HE1 MET A 19 0.796 -4.211 -8.061 1.00 0.00 H new ATOM 0 HE2 MET A 19 -0.913 -4.283 -8.551 1.00 0.00 H new ATOM 0 HE3 MET A 19 -0.432 -4.814 -6.923 1.00 0.00 H new ATOM 252 N GLY A 20 -4.422 -9.554 -7.812 1.00 0.00 N ATOM 253 CA GLY A 20 -4.919 -10.788 -7.233 1.00 0.00 C ATOM 254 C GLY A 20 -4.920 -10.758 -5.717 1.00 0.00 C ATOM 255 O GLY A 20 -4.722 -11.786 -5.068 1.00 0.00 O ATOM 0 H GLY A 20 -4.392 -8.762 -7.171 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -5.932 -10.971 -7.590 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -4.305 -11.620 -7.576 1.00 0.00 H new ATOM 259 N PHE A 21 -5.141 -9.577 -5.150 1.00 0.00 N ATOM 260 CA PHE A 21 -5.164 -9.416 -3.701 1.00 0.00 C ATOM 261 C PHE A 21 -6.438 -8.705 -3.253 1.00 0.00 C ATOM 262 O PHE A 21 -6.660 -7.540 -3.582 1.00 0.00 O ATOM 263 CB PHE A 21 -3.937 -8.630 -3.234 1.00 0.00 C ATOM 264 CG PHE A 21 -2.635 -9.312 -3.545 1.00 0.00 C ATOM 265 CD1 PHE A 21 -1.986 -9.080 -4.748 1.00 0.00 C ATOM 266 CD2 PHE A 21 -2.059 -10.183 -2.635 1.00 0.00 C ATOM 267 CE1 PHE A 21 -0.789 -9.706 -5.036 1.00 0.00 C ATOM 268 CE2 PHE A 21 -0.861 -10.812 -2.918 1.00 0.00 C ATOM 269 CZ PHE A 21 -0.225 -10.572 -4.120 1.00 0.00 C ATOM 0 H PHE A 21 -5.307 -8.717 -5.672 1.00 0.00 H new ATOM 0 HA PHE A 21 -5.144 -10.408 -3.250 1.00 0.00 H new ATOM 0 HB2 PHE A 21 -3.945 -7.647 -3.704 1.00 0.00 H new ATOM 0 HB3 PHE A 21 -4.006 -8.469 -2.158 1.00 0.00 H new ATOM 0 HD1 PHE A 21 -2.421 -8.402 -5.468 1.00 0.00 H new ATOM 0 HD2 PHE A 21 -2.552 -10.373 -1.693 1.00 0.00 H new ATOM 0 HE1 PHE A 21 -0.294 -9.518 -5.977 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -0.423 -11.490 -2.200 1.00 0.00 H new ATOM 0 HZ PHE A 21 0.712 -11.061 -4.343 1.00 0.00 H new ATOM 279 N CYS A 22 -7.271 -9.416 -2.501 1.00 0.00 N ATOM 280 CA CYS A 22 -8.523 -8.855 -2.007 1.00 0.00 C ATOM 281 C CYS A 22 -8.465 -8.637 -0.499 1.00 0.00 C ATOM 282 O CYS A 22 -9.414 -8.951 0.221 1.00 0.00 O ATOM 283 CB CYS A 22 -9.692 -9.777 -2.357 1.00 0.00 C ATOM 284 SG CYS A 22 -10.460 -9.423 -3.955 1.00 0.00 S ATOM 0 H CYS A 22 -7.102 -10.382 -2.220 1.00 0.00 H new ATOM 0 HA CYS A 22 -8.674 -7.889 -2.489 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -9.340 -10.809 -2.356 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -10.449 -9.698 -1.577 1.00 0.00 H new ATOM 0 HG CYS A 22 -11.436 -10.256 -4.161 1.00 0.00 H new ATOM 290 N ASP A 23 -7.345 -8.101 -0.027 1.00 0.00 N ATOM 291 CA ASP A 23 -7.163 -7.842 1.397 1.00 0.00 C ATOM 292 C ASP A 23 -6.854 -6.369 1.646 1.00 0.00 C ATOM 293 O ASP A 23 -5.692 -5.974 1.734 1.00 0.00 O ATOM 294 CB ASP A 23 -6.036 -8.713 1.955 1.00 0.00 C ATOM 295 CG ASP A 23 -6.374 -10.190 1.917 1.00 0.00 C ATOM 296 OD1 ASP A 23 -6.086 -10.838 0.890 1.00 0.00 O ATOM 297 OD2 ASP A 23 -6.927 -10.698 2.915 1.00 0.00 O ATOM 0 H ASP A 23 -6.550 -7.837 -0.609 1.00 0.00 H new ATOM 0 HA ASP A 23 -8.093 -8.092 1.909 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -5.126 -8.536 1.381 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -5.827 -8.417 2.983 1.00 0.00 H new ATOM 302 N ARG A 24 -7.903 -5.560 1.757 1.00 0.00 N ATOM 303 CA ARG A 24 -7.745 -4.130 1.993 1.00 0.00 C ATOM 304 C ARG A 24 -7.063 -3.874 3.334 1.00 0.00 C ATOM 305 O ARG A 24 -6.350 -2.884 3.499 1.00 0.00 O ATOM 306 CB ARG A 24 -9.105 -3.432 1.959 1.00 0.00 C ATOM 307 CG ARG A 24 -9.950 -3.682 3.198 1.00 0.00 C ATOM 308 CD ARG A 24 -10.678 -5.014 3.116 1.00 0.00 C ATOM 309 NE ARG A 24 -11.775 -5.098 4.077 1.00 0.00 N ATOM 310 CZ ARG A 24 -12.269 -6.245 4.530 1.00 0.00 C ATOM 311 NH1 ARG A 24 -11.767 -7.398 4.111 1.00 0.00 N ATOM 312 NH2 ARG A 24 -13.268 -6.239 5.403 1.00 0.00 N ATOM 0 H ARG A 24 -8.872 -5.871 1.687 1.00 0.00 H new ATOM 0 HA ARG A 24 -7.117 -3.723 1.201 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -8.950 -2.359 1.846 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -9.655 -3.769 1.080 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -9.314 -3.668 4.083 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -10.675 -2.876 3.314 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -11.068 -5.153 2.108 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -9.973 -5.825 3.299 1.00 0.00 H new ATOM 0 HE ARG A 24 -12.184 -4.228 4.419 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -11.000 -7.406 3.439 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -12.148 -8.277 4.460 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -13.657 -5.353 5.727 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -13.647 -7.120 5.750 1.00 0.00 H new ATOM 326 N GLN A 25 -7.288 -4.771 4.288 1.00 0.00 N ATOM 327 CA GLN A 25 -6.696 -4.640 5.614 1.00 0.00 C ATOM 328 C GLN A 25 -5.181 -4.809 5.554 1.00 0.00 C ATOM 329 O GLN A 25 -4.437 -4.074 6.204 1.00 0.00 O ATOM 330 CB GLN A 25 -7.298 -5.673 6.569 1.00 0.00 C ATOM 331 CG GLN A 25 -7.399 -7.067 5.971 1.00 0.00 C ATOM 332 CD GLN A 25 -7.717 -8.125 7.009 1.00 0.00 C ATOM 333 OE1 GLN A 25 -8.860 -8.566 7.133 1.00 0.00 O ATOM 334 NE2 GLN A 25 -6.704 -8.539 7.762 1.00 0.00 N ATOM 0 H GLN A 25 -7.876 -5.596 4.168 1.00 0.00 H new ATOM 0 HA GLN A 25 -6.917 -3.639 5.985 1.00 0.00 H new ATOM 0 HB2 GLN A 25 -6.691 -5.717 7.473 1.00 0.00 H new ATOM 0 HB3 GLN A 25 -8.292 -5.342 6.869 1.00 0.00 H new ATOM 0 HG2 GLN A 25 -8.172 -7.073 5.202 1.00 0.00 H new ATOM 0 HG3 GLN A 25 -6.459 -7.317 5.480 1.00 0.00 H new ATOM 0 HE21 GLN A 25 -5.773 -8.146 7.625 1.00 0.00 H new ATOM 0 HE22 GLN A 25 -6.857 -9.250 8.477 1.00 0.00 H new ATOM 343 N LEU A 26 -4.730 -5.781 4.768 1.00 0.00 N ATOM 344 CA LEU A 26 -3.303 -6.047 4.623 1.00 0.00 C ATOM 345 C LEU A 26 -2.603 -4.889 3.919 1.00 0.00 C ATOM 346 O LEU A 26 -1.728 -4.240 4.491 1.00 0.00 O ATOM 347 CB LEU A 26 -3.083 -7.342 3.840 1.00 0.00 C ATOM 348 CG LEU A 26 -2.997 -8.623 4.671 1.00 0.00 C ATOM 349 CD1 LEU A 26 -1.691 -8.667 5.450 1.00 0.00 C ATOM 350 CD2 LEU A 26 -4.186 -8.727 5.615 1.00 0.00 C ATOM 0 H LEU A 26 -5.332 -6.398 4.222 1.00 0.00 H new ATOM 0 HA LEU A 26 -2.875 -6.155 5.620 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -3.896 -7.452 3.123 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -2.162 -7.243 3.265 1.00 0.00 H new ATOM 0 HG LEU A 26 -3.021 -9.476 3.993 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -1.647 -9.585 6.035 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -0.852 -8.639 4.755 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -1.637 -7.808 6.118 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -4.108 -9.644 6.198 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -4.193 -7.869 6.287 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -5.110 -8.742 5.036 1.00 0.00 H new ATOM 362 N ASN A 27 -2.996 -4.634 2.675 1.00 0.00 N ATOM 363 CA ASN A 27 -2.407 -3.552 1.894 1.00 0.00 C ATOM 364 C ASN A 27 -2.188 -2.314 2.758 1.00 0.00 C ATOM 365 O ASN A 27 -1.056 -1.866 2.945 1.00 0.00 O ATOM 366 CB ASN A 27 -3.305 -3.206 0.705 1.00 0.00 C ATOM 367 CG ASN A 27 -3.806 -4.441 -0.020 1.00 0.00 C ATOM 368 OD1 ASN A 27 -3.381 -5.559 0.270 1.00 0.00 O ATOM 369 ND2 ASN A 27 -4.713 -4.242 -0.969 1.00 0.00 N ATOM 0 H ASN A 27 -3.719 -5.162 2.186 1.00 0.00 H new ATOM 0 HA ASN A 27 -1.439 -3.890 1.523 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -4.157 -2.622 1.054 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -2.753 -2.577 0.007 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -5.086 -5.034 -1.492 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -5.036 -3.297 -1.175 1.00 0.00 H new ATOM 376 N LEU A 28 -3.278 -1.765 3.282 1.00 0.00 N ATOM 377 CA LEU A 28 -3.206 -0.578 4.128 1.00 0.00 C ATOM 378 C LEU A 28 -1.932 -0.583 4.967 1.00 0.00 C ATOM 379 O LEU A 28 -1.076 0.288 4.818 1.00 0.00 O ATOM 380 CB LEU A 28 -4.431 -0.503 5.040 1.00 0.00 C ATOM 381 CG LEU A 28 -5.639 0.251 4.482 1.00 0.00 C ATOM 382 CD1 LEU A 28 -6.838 0.095 5.404 1.00 0.00 C ATOM 383 CD2 LEU A 28 -5.304 1.722 4.283 1.00 0.00 C ATOM 0 H LEU A 28 -4.222 -2.122 3.136 1.00 0.00 H new ATOM 0 HA LEU A 28 -3.188 0.299 3.481 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -4.742 -1.519 5.281 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -4.134 -0.030 5.976 1.00 0.00 H new ATOM 0 HG LEU A 28 -5.894 -0.177 3.513 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -7.688 0.638 4.991 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -7.092 -0.961 5.495 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -6.595 0.496 6.388 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -6.175 2.243 3.885 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -5.022 2.164 5.239 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -4.475 1.815 3.582 1.00 0.00 H new ATOM 395 N ARG A 29 -1.814 -1.572 5.847 1.00 0.00 N ATOM 396 CA ARG A 29 -0.644 -1.692 6.708 1.00 0.00 C ATOM 397 C ARG A 29 0.638 -1.426 5.925 1.00 0.00 C ATOM 398 O ARG A 29 1.538 -0.734 6.403 1.00 0.00 O ATOM 399 CB ARG A 29 -0.589 -3.084 7.340 1.00 0.00 C ATOM 400 CG ARG A 29 0.292 -3.158 8.576 1.00 0.00 C ATOM 401 CD ARG A 29 0.517 -4.597 9.015 1.00 0.00 C ATOM 402 NE ARG A 29 1.573 -4.704 10.018 1.00 0.00 N ATOM 403 CZ ARG A 29 2.267 -5.815 10.238 1.00 0.00 C ATOM 404 NH1 ARG A 29 2.018 -6.908 9.529 1.00 0.00 N ATOM 405 NH2 ARG A 29 3.212 -5.834 11.169 1.00 0.00 N ATOM 0 H ARG A 29 -2.514 -2.301 5.982 1.00 0.00 H new ATOM 0 HA ARG A 29 -0.728 -0.945 7.498 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -1.600 -3.393 7.606 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -0.222 -3.795 6.600 1.00 0.00 H new ATOM 0 HG2 ARG A 29 1.252 -2.685 8.369 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -0.171 -2.597 9.388 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -0.410 -5.002 9.420 1.00 0.00 H new ATOM 0 HD3 ARG A 29 0.778 -5.204 8.148 1.00 0.00 H new ATOM 0 HE ARG A 29 1.789 -3.881 10.580 1.00 0.00 H new ATOM 0 HH11 ARG A 29 1.292 -6.897 8.813 1.00 0.00 H new ATOM 0 HH12 ARG A 29 2.553 -7.760 9.700 1.00 0.00 H new ATOM 0 HH21 ARG A 29 3.406 -4.995 11.716 1.00 0.00 H new ATOM 0 HH22 ARG A 29 3.745 -6.687 11.338 1.00 0.00 H new ATOM 419 N LEU A 30 0.714 -1.980 4.720 1.00 0.00 N ATOM 420 CA LEU A 30 1.886 -1.804 3.869 1.00 0.00 C ATOM 421 C LEU A 30 1.963 -0.377 3.336 1.00 0.00 C ATOM 422 O LEU A 30 3.001 0.279 3.434 1.00 0.00 O ATOM 423 CB LEU A 30 1.849 -2.794 2.704 1.00 0.00 C ATOM 424 CG LEU A 30 2.145 -4.253 3.054 1.00 0.00 C ATOM 425 CD1 LEU A 30 1.513 -5.185 2.031 1.00 0.00 C ATOM 426 CD2 LEU A 30 3.646 -4.488 3.137 1.00 0.00 C ATOM 0 H LEU A 30 -0.022 -2.555 4.310 1.00 0.00 H new ATOM 0 HA LEU A 30 2.774 -1.995 4.472 1.00 0.00 H new ATOM 0 HB2 LEU A 30 0.863 -2.745 2.243 1.00 0.00 H new ATOM 0 HB3 LEU A 30 2.569 -2.468 1.953 1.00 0.00 H new ATOM 0 HG LEU A 30 1.710 -4.468 4.030 1.00 0.00 H new ATOM 0 HD11 LEU A 30 1.734 -6.219 2.296 1.00 0.00 H new ATOM 0 HD12 LEU A 30 0.433 -5.036 2.021 1.00 0.00 H new ATOM 0 HD13 LEU A 30 1.919 -4.969 1.043 1.00 0.00 H new ATOM 0 HD21 LEU A 30 3.838 -5.531 3.387 1.00 0.00 H new ATOM 0 HD22 LEU A 30 4.104 -4.255 2.176 1.00 0.00 H new ATOM 0 HD23 LEU A 30 4.073 -3.846 3.908 1.00 0.00 H new ATOM 438 N LEU A 31 0.857 0.099 2.774 1.00 0.00 N ATOM 439 CA LEU A 31 0.797 1.450 2.228 1.00 0.00 C ATOM 440 C LEU A 31 1.420 2.456 3.191 1.00 0.00 C ATOM 441 O LEU A 31 2.274 3.254 2.807 1.00 0.00 O ATOM 442 CB LEU A 31 -0.653 1.839 1.933 1.00 0.00 C ATOM 443 CG LEU A 31 -1.385 0.973 0.907 1.00 0.00 C ATOM 444 CD1 LEU A 31 -2.803 1.479 0.697 1.00 0.00 C ATOM 445 CD2 LEU A 31 -0.624 0.949 -0.410 1.00 0.00 C ATOM 0 H LEU A 31 -0.010 -0.431 2.685 1.00 0.00 H new ATOM 0 HA LEU A 31 1.367 1.465 1.299 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -1.213 1.811 2.868 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -0.667 2.871 1.584 1.00 0.00 H new ATOM 0 HG LEU A 31 -1.438 -0.046 1.291 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -3.309 0.851 -0.036 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -3.346 1.443 1.642 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -2.773 2.507 0.335 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -1.159 0.328 -1.128 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -0.539 1.963 -0.800 1.00 0.00 H new ATOM 0 HD23 LEU A 31 0.372 0.538 -0.247 1.00 0.00 H new ATOM 457 N LYS A 32 0.986 2.410 4.447 1.00 0.00 N ATOM 458 CA LYS A 32 1.502 3.314 5.468 1.00 0.00 C ATOM 459 C LYS A 32 2.778 2.758 6.093 1.00 0.00 C ATOM 460 O LYS A 32 3.088 3.039 7.251 1.00 0.00 O ATOM 461 CB LYS A 32 0.449 3.546 6.553 1.00 0.00 C ATOM 462 CG LYS A 32 -0.737 4.372 6.084 1.00 0.00 C ATOM 463 CD LYS A 32 -1.747 3.521 5.333 1.00 0.00 C ATOM 464 CE LYS A 32 -3.135 4.142 5.369 1.00 0.00 C ATOM 465 NZ LYS A 32 -3.886 3.748 6.593 1.00 0.00 N ATOM 0 H LYS A 32 0.278 1.756 4.782 1.00 0.00 H new ATOM 0 HA LYS A 32 1.737 4.265 4.990 1.00 0.00 H new ATOM 0 HB2 LYS A 32 0.090 2.581 6.911 1.00 0.00 H new ATOM 0 HB3 LYS A 32 0.917 4.047 7.401 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -1.220 4.838 6.943 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -0.388 5.178 5.439 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -1.427 3.403 4.298 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -1.782 2.524 5.772 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -3.048 5.228 5.330 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -3.694 3.834 4.485 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -4.901 3.924 6.449 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -3.733 2.737 6.784 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -3.549 4.307 7.402 1.00 0.00 H new ATOM 479 N LYS A 33 3.514 1.968 5.319 1.00 0.00 N ATOM 480 CA LYS A 33 4.758 1.373 5.795 1.00 0.00 C ATOM 481 C LYS A 33 5.863 1.517 4.754 1.00 0.00 C ATOM 482 O LYS A 33 7.021 1.764 5.092 1.00 0.00 O ATOM 483 CB LYS A 33 4.546 -0.105 6.129 1.00 0.00 C ATOM 484 CG LYS A 33 5.698 -0.726 6.898 1.00 0.00 C ATOM 485 CD LYS A 33 6.739 -1.318 5.962 1.00 0.00 C ATOM 486 CE LYS A 33 7.855 -2.007 6.733 1.00 0.00 C ATOM 487 NZ LYS A 33 8.794 -1.027 7.344 1.00 0.00 N ATOM 0 H LYS A 33 3.271 1.725 4.359 1.00 0.00 H new ATOM 0 HA LYS A 33 5.063 1.902 6.698 1.00 0.00 H new ATOM 0 HB2 LYS A 33 3.632 -0.209 6.714 1.00 0.00 H new ATOM 0 HB3 LYS A 33 4.397 -0.660 5.203 1.00 0.00 H new ATOM 0 HG2 LYS A 33 6.164 0.030 7.530 1.00 0.00 H new ATOM 0 HG3 LYS A 33 5.317 -1.504 7.559 1.00 0.00 H new ATOM 0 HD2 LYS A 33 6.262 -2.034 5.292 1.00 0.00 H new ATOM 0 HD3 LYS A 33 7.160 -0.529 5.338 1.00 0.00 H new ATOM 0 HE2 LYS A 33 7.424 -2.633 7.515 1.00 0.00 H new ATOM 0 HE3 LYS A 33 8.405 -2.668 6.063 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 9.540 -1.536 7.860 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 9.225 -0.447 6.596 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 8.274 -0.413 8.003 1.00 0.00 H new ATOM 501 N HIS A 34 5.498 1.361 3.485 1.00 0.00 N ATOM 502 CA HIS A 34 6.459 1.475 2.394 1.00 0.00 C ATOM 503 C HIS A 34 6.157 2.695 1.529 1.00 0.00 C ATOM 504 O HIS A 34 6.471 2.718 0.340 1.00 0.00 O ATOM 505 CB HIS A 34 6.440 0.210 1.535 1.00 0.00 C ATOM 506 CG HIS A 34 6.858 -1.023 2.275 1.00 0.00 C ATOM 507 ND1 HIS A 34 8.090 -1.156 2.880 1.00 0.00 N ATOM 508 CD2 HIS A 34 6.199 -2.182 2.508 1.00 0.00 C ATOM 509 CE1 HIS A 34 8.172 -2.345 3.451 1.00 0.00 C ATOM 510 NE2 HIS A 34 7.037 -2.987 3.241 1.00 0.00 N ATOM 0 H HIS A 34 4.544 1.155 3.187 1.00 0.00 H new ATOM 0 HA HIS A 34 7.451 1.596 2.828 1.00 0.00 H new ATOM 0 HB2 HIS A 34 5.434 0.064 1.141 1.00 0.00 H new ATOM 0 HB3 HIS A 34 7.100 0.352 0.680 1.00 0.00 H new ATOM 0 HD2 HIS A 34 5.200 -2.428 2.179 1.00 0.00 H new ATOM 0 HE1 HIS A 34 9.022 -2.727 3.997 1.00 0.00 H new ATOM 0 HE2 HIS A 34 6.818 -3.928 3.570 1.00 0.00 H new ATOM 519 N ASN A 35 5.545 3.707 2.136 1.00 0.00 N ATOM 520 CA ASN A 35 5.200 4.931 1.421 1.00 0.00 C ATOM 521 C ASN A 35 4.339 4.622 0.199 1.00 0.00 C ATOM 522 O ASN A 35 4.543 5.188 -0.875 1.00 0.00 O ATOM 523 CB ASN A 35 6.468 5.671 0.992 1.00 0.00 C ATOM 524 CG ASN A 35 6.255 7.169 0.885 1.00 0.00 C ATOM 525 OD1 ASN A 35 6.035 7.848 1.888 1.00 0.00 O ATOM 526 ND2 ASN A 35 6.320 7.690 -0.335 1.00 0.00 N ATOM 0 H ASN A 35 5.278 3.704 3.120 1.00 0.00 H new ATOM 0 HA ASN A 35 4.628 5.568 2.096 1.00 0.00 H new ATOM 0 HB2 ASN A 35 7.263 5.470 1.710 1.00 0.00 H new ATOM 0 HB3 ASN A 35 6.803 5.285 0.029 1.00 0.00 H new ATOM 0 HD21 ASN A 35 6.185 8.692 -0.469 1.00 0.00 H new ATOM 0 HD22 ASN A 35 6.505 7.088 -1.137 1.00 0.00 H new ATOM 533 N TYR A 36 3.378 3.722 0.372 1.00 0.00 N ATOM 534 CA TYR A 36 2.488 3.336 -0.716 1.00 0.00 C ATOM 535 C TYR A 36 3.281 2.816 -1.911 1.00 0.00 C ATOM 536 O TYR A 36 2.920 3.057 -3.062 1.00 0.00 O ATOM 537 CB TYR A 36 1.624 4.525 -1.142 1.00 0.00 C ATOM 538 CG TYR A 36 0.785 5.096 -0.021 1.00 0.00 C ATOM 539 CD1 TYR A 36 1.380 5.698 1.081 1.00 0.00 C ATOM 540 CD2 TYR A 36 -0.602 5.034 -0.063 1.00 0.00 C ATOM 541 CE1 TYR A 36 0.618 6.221 2.108 1.00 0.00 C ATOM 542 CE2 TYR A 36 -1.372 5.555 0.958 1.00 0.00 C ATOM 543 CZ TYR A 36 -0.757 6.147 2.042 1.00 0.00 C ATOM 544 OH TYR A 36 -1.521 6.666 3.062 1.00 0.00 O ATOM 0 H TYR A 36 3.195 3.246 1.255 1.00 0.00 H new ATOM 0 HA TYR A 36 1.842 2.535 -0.356 1.00 0.00 H new ATOM 0 HB2 TYR A 36 2.270 5.309 -1.537 1.00 0.00 H new ATOM 0 HB3 TYR A 36 0.967 4.214 -1.954 1.00 0.00 H new ATOM 0 HD1 TYR A 36 2.457 5.758 1.136 1.00 0.00 H new ATOM 0 HD2 TYR A 36 -1.087 4.570 -0.909 1.00 0.00 H new ATOM 0 HE1 TYR A 36 1.097 6.685 2.958 1.00 0.00 H new ATOM 0 HE2 TYR A 36 -2.449 5.499 0.908 1.00 0.00 H new ATOM 0 HH TYR A 36 -2.471 6.533 2.860 1.00 0.00 H new ATOM 554 N ASN A 37 4.365 2.101 -1.627 1.00 0.00 N ATOM 555 CA ASN A 37 5.211 1.546 -2.678 1.00 0.00 C ATOM 556 C ASN A 37 4.617 0.252 -3.227 1.00 0.00 C ATOM 557 O ASN A 37 4.998 -0.843 -2.811 1.00 0.00 O ATOM 558 CB ASN A 37 6.620 1.287 -2.142 1.00 0.00 C ATOM 559 CG ASN A 37 7.530 2.489 -2.304 1.00 0.00 C ATOM 560 OD1 ASN A 37 7.094 3.559 -2.728 1.00 0.00 O ATOM 561 ND2 ASN A 37 8.803 2.317 -1.965 1.00 0.00 N ATOM 0 H ASN A 37 4.678 1.892 -0.679 1.00 0.00 H new ATOM 0 HA ASN A 37 5.266 2.272 -3.489 1.00 0.00 H new ATOM 0 HB2 ASN A 37 6.561 1.019 -1.087 1.00 0.00 H new ATOM 0 HB3 ASN A 37 7.053 0.434 -2.664 1.00 0.00 H new ATOM 0 HD21 ASN A 37 9.463 3.090 -2.052 1.00 0.00 H new ATOM 0 HD22 ASN A 37 9.121 1.412 -1.618 1.00 0.00 H new ATOM 568 N ILE A 38 3.684 0.386 -4.163 1.00 0.00 N ATOM 569 CA ILE A 38 3.040 -0.772 -4.770 1.00 0.00 C ATOM 570 C ILE A 38 4.011 -1.941 -4.890 1.00 0.00 C ATOM 571 O ILE A 38 3.646 -3.092 -4.647 1.00 0.00 O ATOM 572 CB ILE A 38 2.481 -0.437 -6.166 1.00 0.00 C ATOM 573 CG1 ILE A 38 1.677 -1.618 -6.713 1.00 0.00 C ATOM 574 CG2 ILE A 38 3.612 -0.074 -7.116 1.00 0.00 C ATOM 575 CD1 ILE A 38 0.329 -1.791 -6.049 1.00 0.00 C ATOM 0 H ILE A 38 3.357 1.285 -4.518 1.00 0.00 H new ATOM 0 HA ILE A 38 2.215 -1.054 -4.115 1.00 0.00 H new ATOM 0 HB ILE A 38 1.816 0.422 -6.079 1.00 0.00 H new ATOM 0 HG12 ILE A 38 1.530 -1.482 -7.784 1.00 0.00 H new ATOM 0 HG13 ILE A 38 2.256 -2.532 -6.584 1.00 0.00 H new ATOM 0 HG21 ILE A 38 3.201 0.160 -8.098 1.00 0.00 H new ATOM 0 HG22 ILE A 38 4.147 0.794 -6.730 1.00 0.00 H new ATOM 0 HG23 ILE A 38 4.300 -0.915 -7.201 1.00 0.00 H new ATOM 0 HD11 ILE A 38 -0.185 -2.647 -6.487 1.00 0.00 H new ATOM 0 HD12 ILE A 38 0.468 -1.959 -4.981 1.00 0.00 H new ATOM 0 HD13 ILE A 38 -0.269 -0.892 -6.200 1.00 0.00 H new ATOM 587 N LEU A 39 5.249 -1.639 -5.264 1.00 0.00 N ATOM 588 CA LEU A 39 6.275 -2.665 -5.415 1.00 0.00 C ATOM 589 C LEU A 39 6.518 -3.389 -4.095 1.00 0.00 C ATOM 590 O LEU A 39 6.312 -4.598 -3.993 1.00 0.00 O ATOM 591 CB LEU A 39 7.579 -2.040 -5.915 1.00 0.00 C ATOM 592 CG LEU A 39 7.718 -1.901 -7.431 1.00 0.00 C ATOM 593 CD1 LEU A 39 7.722 -3.270 -8.095 1.00 0.00 C ATOM 594 CD2 LEU A 39 6.598 -1.037 -7.993 1.00 0.00 C ATOM 0 H LEU A 39 5.567 -0.692 -5.468 1.00 0.00 H new ATOM 0 HA LEU A 39 5.923 -3.392 -6.148 1.00 0.00 H new ATOM 0 HB2 LEU A 39 7.679 -1.051 -5.469 1.00 0.00 H new ATOM 0 HB3 LEU A 39 8.411 -2.641 -5.547 1.00 0.00 H new ATOM 0 HG LEU A 39 8.669 -1.413 -7.646 1.00 0.00 H new ATOM 0 HD11 LEU A 39 7.822 -3.151 -9.174 1.00 0.00 H new ATOM 0 HD12 LEU A 39 8.559 -3.856 -7.716 1.00 0.00 H new ATOM 0 HD13 LEU A 39 6.788 -3.785 -7.872 1.00 0.00 H new ATOM 0 HD21 LEU A 39 6.713 -0.949 -9.073 1.00 0.00 H new ATOM 0 HD22 LEU A 39 5.636 -1.496 -7.767 1.00 0.00 H new ATOM 0 HD23 LEU A 39 6.642 -0.046 -7.542 1.00 0.00 H new ATOM 606 N GLN A 40 6.955 -2.642 -3.087 1.00 0.00 N ATOM 607 CA GLN A 40 7.224 -3.213 -1.773 1.00 0.00 C ATOM 608 C GLN A 40 5.975 -3.874 -1.200 1.00 0.00 C ATOM 609 O GLN A 40 6.045 -4.950 -0.606 1.00 0.00 O ATOM 610 CB GLN A 40 7.728 -2.131 -0.816 1.00 0.00 C ATOM 611 CG GLN A 40 8.988 -1.431 -1.298 1.00 0.00 C ATOM 612 CD GLN A 40 10.244 -2.235 -1.025 1.00 0.00 C ATOM 613 OE1 GLN A 40 10.519 -2.609 0.116 1.00 0.00 O ATOM 614 NE2 GLN A 40 11.013 -2.507 -2.073 1.00 0.00 N ATOM 0 H GLN A 40 7.130 -1.640 -3.155 1.00 0.00 H new ATOM 0 HA GLN A 40 7.995 -3.974 -1.887 1.00 0.00 H new ATOM 0 HB2 GLN A 40 6.942 -1.389 -0.673 1.00 0.00 H new ATOM 0 HB3 GLN A 40 7.922 -2.581 0.158 1.00 0.00 H new ATOM 0 HG2 GLN A 40 8.907 -1.243 -2.369 1.00 0.00 H new ATOM 0 HG3 GLN A 40 9.069 -0.460 -0.809 1.00 0.00 H new ATOM 0 HE21 GLN A 40 10.746 -2.177 -3.001 1.00 0.00 H new ATOM 0 HE22 GLN A 40 11.870 -3.046 -1.950 1.00 0.00 H new ATOM 623 N VAL A 41 4.830 -3.222 -1.383 1.00 0.00 N ATOM 624 CA VAL A 41 3.564 -3.747 -0.885 1.00 0.00 C ATOM 625 C VAL A 41 3.263 -5.116 -1.484 1.00 0.00 C ATOM 626 O VAL A 41 2.818 -6.027 -0.785 1.00 0.00 O ATOM 627 CB VAL A 41 2.398 -2.792 -1.201 1.00 0.00 C ATOM 628 CG1 VAL A 41 1.074 -3.406 -0.774 1.00 0.00 C ATOM 629 CG2 VAL A 41 2.613 -1.446 -0.526 1.00 0.00 C ATOM 0 H VAL A 41 4.754 -2.330 -1.872 1.00 0.00 H new ATOM 0 HA VAL A 41 3.663 -3.841 0.196 1.00 0.00 H new ATOM 0 HB VAL A 41 2.366 -2.631 -2.279 1.00 0.00 H new ATOM 0 HG11 VAL A 41 0.262 -2.717 -1.005 1.00 0.00 H new ATOM 0 HG12 VAL A 41 0.918 -4.343 -1.309 1.00 0.00 H new ATOM 0 HG13 VAL A 41 1.092 -3.599 0.299 1.00 0.00 H new ATOM 0 HG21 VAL A 41 1.779 -0.784 -0.760 1.00 0.00 H new ATOM 0 HG22 VAL A 41 2.673 -1.586 0.553 1.00 0.00 H new ATOM 0 HG23 VAL A 41 3.541 -1.002 -0.887 1.00 0.00 H new ATOM 639 N VAL A 42 3.509 -5.254 -2.783 1.00 0.00 N ATOM 640 CA VAL A 42 3.265 -6.513 -3.477 1.00 0.00 C ATOM 641 C VAL A 42 4.361 -7.529 -3.173 1.00 0.00 C ATOM 642 O VAL A 42 4.095 -8.604 -2.633 1.00 0.00 O ATOM 643 CB VAL A 42 3.180 -6.307 -5.001 1.00 0.00 C ATOM 644 CG1 VAL A 42 3.005 -7.640 -5.711 1.00 0.00 C ATOM 645 CG2 VAL A 42 2.044 -5.356 -5.347 1.00 0.00 C ATOM 0 H VAL A 42 3.877 -4.510 -3.376 1.00 0.00 H new ATOM 0 HA VAL A 42 2.310 -6.894 -3.116 1.00 0.00 H new ATOM 0 HB VAL A 42 4.114 -5.861 -5.343 1.00 0.00 H new ATOM 0 HG11 VAL A 42 2.947 -7.474 -6.787 1.00 0.00 H new ATOM 0 HG12 VAL A 42 3.855 -8.285 -5.489 1.00 0.00 H new ATOM 0 HG13 VAL A 42 2.087 -8.118 -5.367 1.00 0.00 H new ATOM 0 HG21 VAL A 42 1.998 -5.222 -6.428 1.00 0.00 H new ATOM 0 HG22 VAL A 42 1.101 -5.772 -4.993 1.00 0.00 H new ATOM 0 HG23 VAL A 42 2.218 -4.392 -4.869 1.00 0.00 H new ATOM 655 N THR A 43 5.595 -7.182 -3.523 1.00 0.00 N ATOM 656 CA THR A 43 6.732 -8.064 -3.288 1.00 0.00 C ATOM 657 C THR A 43 6.624 -8.753 -1.933 1.00 0.00 C ATOM 658 O THR A 43 6.915 -9.941 -1.806 1.00 0.00 O ATOM 659 CB THR A 43 8.064 -7.292 -3.354 1.00 0.00 C ATOM 660 OG1 THR A 43 8.226 -6.705 -4.650 1.00 0.00 O ATOM 661 CG2 THR A 43 9.238 -8.213 -3.058 1.00 0.00 C ATOM 0 H THR A 43 5.833 -6.297 -3.970 1.00 0.00 H new ATOM 0 HA THR A 43 6.716 -8.816 -4.076 1.00 0.00 H new ATOM 0 HB THR A 43 8.041 -6.505 -2.600 1.00 0.00 H new ATOM 0 HG1 THR A 43 7.655 -5.912 -4.724 1.00 0.00 H new ATOM 0 HG21 THR A 43 10.167 -7.646 -3.110 1.00 0.00 H new ATOM 0 HG22 THR A 43 9.126 -8.635 -2.059 1.00 0.00 H new ATOM 0 HG23 THR A 43 9.263 -9.019 -3.792 1.00 0.00 H new ATOM 669 N GLU A 44 6.201 -7.998 -0.923 1.00 0.00 N ATOM 670 CA GLU A 44 6.055 -8.538 0.424 1.00 0.00 C ATOM 671 C GLU A 44 4.941 -9.580 0.474 1.00 0.00 C ATOM 672 O GLU A 44 5.145 -10.702 0.938 1.00 0.00 O ATOM 673 CB GLU A 44 5.762 -7.413 1.419 1.00 0.00 C ATOM 674 CG GLU A 44 5.639 -7.890 2.857 1.00 0.00 C ATOM 675 CD GLU A 44 6.987 -8.094 3.521 1.00 0.00 C ATOM 676 OE1 GLU A 44 7.933 -8.518 2.824 1.00 0.00 O ATOM 677 OE2 GLU A 44 7.096 -7.830 4.736 1.00 0.00 O ATOM 0 H GLU A 44 5.954 -7.012 -1.012 1.00 0.00 H new ATOM 0 HA GLU A 44 6.993 -9.021 0.699 1.00 0.00 H new ATOM 0 HB2 GLU A 44 6.557 -6.669 1.358 1.00 0.00 H new ATOM 0 HB3 GLU A 44 4.837 -6.915 1.130 1.00 0.00 H new ATOM 0 HG2 GLU A 44 5.063 -7.163 3.429 1.00 0.00 H new ATOM 0 HG3 GLU A 44 5.082 -8.827 2.879 1.00 0.00 H new ATOM 684 N LEU A 45 3.762 -9.199 -0.006 1.00 0.00 N ATOM 685 CA LEU A 45 2.613 -10.099 -0.016 1.00 0.00 C ATOM 686 C LEU A 45 2.977 -11.438 -0.650 1.00 0.00 C ATOM 687 O LEU A 45 2.665 -12.499 -0.107 1.00 0.00 O ATOM 688 CB LEU A 45 1.448 -9.462 -0.775 1.00 0.00 C ATOM 689 CG LEU A 45 0.788 -8.258 -0.104 1.00 0.00 C ATOM 690 CD1 LEU A 45 0.123 -7.366 -1.141 1.00 0.00 C ATOM 691 CD2 LEU A 45 -0.225 -8.716 0.936 1.00 0.00 C ATOM 0 H LEU A 45 3.576 -8.274 -0.393 1.00 0.00 H new ATOM 0 HA LEU A 45 2.312 -10.276 1.016 1.00 0.00 H new ATOM 0 HB2 LEU A 45 1.806 -9.154 -1.757 1.00 0.00 H new ATOM 0 HB3 LEU A 45 0.686 -10.225 -0.938 1.00 0.00 H new ATOM 0 HG LEU A 45 1.561 -7.679 0.401 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -0.341 -6.514 -0.644 1.00 0.00 H new ATOM 0 HD12 LEU A 45 0.872 -7.010 -1.848 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -0.639 -7.934 -1.675 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -0.685 -7.846 1.404 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -0.995 -9.318 0.454 1.00 0.00 H new ATOM 0 HD23 LEU A 45 0.279 -9.313 1.696 1.00 0.00 H new ATOM 703 N LEU A 46 3.639 -11.382 -1.800 1.00 0.00 N ATOM 704 CA LEU A 46 4.048 -12.591 -2.507 1.00 0.00 C ATOM 705 C LEU A 46 4.860 -13.507 -1.596 1.00 0.00 C ATOM 706 O LEU A 46 4.748 -14.730 -1.671 1.00 0.00 O ATOM 707 CB LEU A 46 4.867 -12.228 -3.746 1.00 0.00 C ATOM 708 CG LEU A 46 4.155 -11.374 -4.795 1.00 0.00 C ATOM 709 CD1 LEU A 46 5.166 -10.698 -5.709 1.00 0.00 C ATOM 710 CD2 LEU A 46 3.185 -12.222 -5.605 1.00 0.00 C ATOM 0 H LEU A 46 3.904 -10.513 -2.263 1.00 0.00 H new ATOM 0 HA LEU A 46 3.148 -13.123 -2.817 1.00 0.00 H new ATOM 0 HB2 LEU A 46 5.763 -11.698 -3.422 1.00 0.00 H new ATOM 0 HB3 LEU A 46 5.197 -13.151 -4.222 1.00 0.00 H new ATOM 0 HG LEU A 46 3.587 -10.600 -4.280 1.00 0.00 H new ATOM 0 HD11 LEU A 46 4.641 -10.094 -6.449 1.00 0.00 H new ATOM 0 HD12 LEU A 46 5.821 -10.058 -5.117 1.00 0.00 H new ATOM 0 HD13 LEU A 46 5.762 -11.457 -6.216 1.00 0.00 H new ATOM 0 HD21 LEU A 46 2.687 -11.597 -6.347 1.00 0.00 H new ATOM 0 HD22 LEU A 46 3.732 -13.019 -6.110 1.00 0.00 H new ATOM 0 HD23 LEU A 46 2.440 -12.658 -4.940 1.00 0.00 H new ATOM 722 N GLN A 47 5.676 -12.905 -0.736 1.00 0.00 N ATOM 723 CA GLN A 47 6.505 -13.667 0.190 1.00 0.00 C ATOM 724 C GLN A 47 5.646 -14.400 1.214 1.00 0.00 C ATOM 725 O GLN A 47 5.776 -15.611 1.397 1.00 0.00 O ATOM 726 CB GLN A 47 7.492 -12.741 0.903 1.00 0.00 C ATOM 727 CG GLN A 47 8.576 -12.188 -0.008 1.00 0.00 C ATOM 728 CD GLN A 47 9.836 -11.810 0.745 1.00 0.00 C ATOM 729 OE1 GLN A 47 10.614 -12.674 1.149 1.00 0.00 O ATOM 730 NE2 GLN A 47 10.043 -10.513 0.940 1.00 0.00 N ATOM 0 H GLN A 47 5.780 -11.893 -0.662 1.00 0.00 H new ATOM 0 HA GLN A 47 7.062 -14.407 -0.385 1.00 0.00 H new ATOM 0 HB2 GLN A 47 6.943 -11.910 1.346 1.00 0.00 H new ATOM 0 HB3 GLN A 47 7.961 -13.286 1.722 1.00 0.00 H new ATOM 0 HG2 GLN A 47 8.820 -12.931 -0.767 1.00 0.00 H new ATOM 0 HG3 GLN A 47 8.193 -11.311 -0.531 1.00 0.00 H new ATOM 0 HE21 GLN A 47 9.372 -9.831 0.588 1.00 0.00 H new ATOM 0 HE22 GLN A 47 10.873 -10.199 1.442 1.00 0.00 H new