USER MOD reduce.3.24.130724 H: found=0, std=0, add=335, rem=0, adj=6 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 Set 1.1: A 13 MET CE :methyl 163:sc= -5.19! (180deg=-6.13!) USER MOD Set 1.2: A 27 ASN : amide:sc= -3.04! C(o=-8.2!,f=-9.8!) USER MOD Set 2.1: A 9 THR OG1 : rot -29:sc= 0.94 USER MOD Set 2.2: A 36 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 HIS : no HD1:sc= -0.195 K(o=-0.19,f=-1.5) USER MOD Single : A 19 MET CE :methyl 161:sc= -1.69 (180deg=-2.05) USER MOD Single : A 22 CYS SG : rot 180:sc= 0 USER MOD Single : A 25 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 HIS : no HD1:sc= -6.39! C(o=-6.4!,f=-6.4!) USER MOD Single : A 35 ASN : amide:sc= -0.108 K(o=-0.11,f=-0.63) USER MOD Single : A 37 ASN : amide:sc= -0.187 K(o=-0.19,f=-2.3!) USER MOD Single : A 40 GLN : amide:sc= -0.383 X(o=-0.38,f=-0.29) USER MOD Single : A 43 THR OG1 : rot 78:sc= 0.212 USER MOD Single : A 47 GLN : amide:sc= 0 K(o=0,f=-1.3!) USER MOD ----------------------------------------------------------------- ATOM 83 N THR A 9 -3.684 6.513 -1.855 1.00 0.00 N ATOM 84 CA THR A 9 -4.144 5.250 -1.291 1.00 0.00 C ATOM 85 C THR A 9 -5.024 4.494 -2.281 1.00 0.00 C ATOM 86 O THR A 9 -4.687 3.390 -2.707 1.00 0.00 O ATOM 87 CB THR A 9 -4.932 5.472 0.013 1.00 0.00 C ATOM 88 OG1 THR A 9 -4.167 6.277 0.917 1.00 0.00 O ATOM 89 CG2 THR A 9 -5.272 4.143 0.673 1.00 0.00 C ATOM 0 HA THR A 9 -3.255 4.658 -1.074 1.00 0.00 H new ATOM 0 HB THR A 9 -5.861 5.986 -0.233 1.00 0.00 H new ATOM 0 HG1 THR A 9 -3.211 6.130 0.757 1.00 0.00 H new ATOM 0 HG21 THR A 9 -5.829 4.325 1.592 1.00 0.00 H new ATOM 0 HG22 THR A 9 -5.879 3.544 -0.006 1.00 0.00 H new ATOM 0 HG23 THR A 9 -4.352 3.607 0.906 1.00 0.00 H new ATOM 97 N ALA A 10 -6.152 5.096 -2.642 1.00 0.00 N ATOM 98 CA ALA A 10 -7.079 4.480 -3.584 1.00 0.00 C ATOM 99 C ALA A 10 -6.331 3.823 -4.739 1.00 0.00 C ATOM 100 O ALA A 10 -6.435 2.615 -4.951 1.00 0.00 O ATOM 101 CB ALA A 10 -8.062 5.515 -4.110 1.00 0.00 C ATOM 0 H ALA A 10 -6.446 6.010 -2.297 1.00 0.00 H new ATOM 0 HA ALA A 10 -7.633 3.704 -3.056 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -8.748 5.041 -4.812 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -8.627 5.936 -3.278 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -7.516 6.311 -4.617 1.00 0.00 H new ATOM 107 N ALA A 11 -5.579 4.626 -5.484 1.00 0.00 N ATOM 108 CA ALA A 11 -4.813 4.121 -6.617 1.00 0.00 C ATOM 109 C ALA A 11 -4.234 2.743 -6.318 1.00 0.00 C ATOM 110 O ALA A 11 -4.344 1.822 -7.129 1.00 0.00 O ATOM 111 CB ALA A 11 -3.702 5.096 -6.979 1.00 0.00 C ATOM 0 H ALA A 11 -5.484 5.629 -5.324 1.00 0.00 H new ATOM 0 HA ALA A 11 -5.489 4.025 -7.467 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -3.138 4.707 -7.826 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -4.136 6.060 -7.244 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -3.035 5.221 -6.126 1.00 0.00 H new ATOM 117 N LEU A 12 -3.615 2.608 -5.150 1.00 0.00 N ATOM 118 CA LEU A 12 -3.016 1.341 -4.744 1.00 0.00 C ATOM 119 C LEU A 12 -4.090 0.336 -4.338 1.00 0.00 C ATOM 120 O LEU A 12 -4.170 -0.760 -4.892 1.00 0.00 O ATOM 121 CB LEU A 12 -2.044 1.562 -3.584 1.00 0.00 C ATOM 122 CG LEU A 12 -0.926 2.576 -3.829 1.00 0.00 C ATOM 123 CD1 LEU A 12 0.303 2.223 -3.006 1.00 0.00 C ATOM 124 CD2 LEU A 12 -0.579 2.640 -5.309 1.00 0.00 C ATOM 0 H LEU A 12 -3.515 3.360 -4.468 1.00 0.00 H new ATOM 0 HA LEU A 12 -2.469 0.937 -5.596 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -2.616 1.885 -2.714 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -1.589 0.604 -3.330 1.00 0.00 H new ATOM 0 HG LEU A 12 -1.278 3.559 -3.516 1.00 0.00 H new ATOM 0 HD11 LEU A 12 1.089 2.955 -3.193 1.00 0.00 H new ATOM 0 HD12 LEU A 12 0.046 2.229 -1.947 1.00 0.00 H new ATOM 0 HD13 LEU A 12 0.657 1.231 -3.288 1.00 0.00 H new ATOM 0 HD21 LEU A 12 0.218 3.367 -5.465 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -0.247 1.659 -5.648 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -1.460 2.941 -5.877 1.00 0.00 H new ATOM 136 N MET A 13 -4.915 0.719 -3.370 1.00 0.00 N ATOM 137 CA MET A 13 -5.987 -0.147 -2.892 1.00 0.00 C ATOM 138 C MET A 13 -6.578 -0.962 -4.038 1.00 0.00 C ATOM 139 O MET A 13 -6.779 -2.170 -3.913 1.00 0.00 O ATOM 140 CB MET A 13 -7.084 0.685 -2.224 1.00 0.00 C ATOM 141 CG MET A 13 -6.818 0.975 -0.756 1.00 0.00 C ATOM 142 SD MET A 13 -7.489 -0.293 0.336 1.00 0.00 S ATOM 143 CE MET A 13 -5.999 -1.187 0.773 1.00 0.00 C ATOM 0 H MET A 13 -4.862 1.623 -2.901 1.00 0.00 H new ATOM 0 HA MET A 13 -5.566 -0.835 -2.159 1.00 0.00 H new ATOM 0 HB2 MET A 13 -7.189 1.629 -2.759 1.00 0.00 H new ATOM 0 HB3 MET A 13 -8.034 0.159 -2.316 1.00 0.00 H new ATOM 0 HG2 MET A 13 -5.743 1.056 -0.595 1.00 0.00 H new ATOM 0 HG3 MET A 13 -7.253 1.940 -0.496 1.00 0.00 H new ATOM 0 HE1 MET A 13 -6.186 -1.796 1.657 1.00 0.00 H new ATOM 0 HE2 MET A 13 -5.705 -1.831 -0.056 1.00 0.00 H new ATOM 0 HE3 MET A 13 -5.198 -0.478 0.983 1.00 0.00 H new ATOM 153 N ALA A 14 -6.854 -0.295 -5.153 1.00 0.00 N ATOM 154 CA ALA A 14 -7.420 -0.959 -6.321 1.00 0.00 C ATOM 155 C ALA A 14 -6.382 -1.839 -7.008 1.00 0.00 C ATOM 156 O ALA A 14 -6.614 -3.026 -7.238 1.00 0.00 O ATOM 157 CB ALA A 14 -7.972 0.070 -7.297 1.00 0.00 C ATOM 0 H ALA A 14 -6.695 0.705 -5.273 1.00 0.00 H new ATOM 0 HA ALA A 14 -8.236 -1.599 -5.985 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -8.391 -0.440 -8.164 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -8.751 0.654 -6.808 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -7.169 0.733 -7.619 1.00 0.00 H new ATOM 163 N HIS A 15 -5.236 -1.250 -7.336 1.00 0.00 N ATOM 164 CA HIS A 15 -4.162 -1.982 -7.998 1.00 0.00 C ATOM 165 C HIS A 15 -4.109 -3.427 -7.512 1.00 0.00 C ATOM 166 O HIS A 15 -3.858 -4.347 -8.292 1.00 0.00 O ATOM 167 CB HIS A 15 -2.819 -1.297 -7.745 1.00 0.00 C ATOM 168 CG HIS A 15 -2.568 -0.121 -8.637 1.00 0.00 C ATOM 169 ND1 HIS A 15 -3.243 0.082 -9.822 1.00 0.00 N ATOM 170 CD2 HIS A 15 -1.713 0.921 -8.510 1.00 0.00 C ATOM 171 CE1 HIS A 15 -2.812 1.195 -10.387 1.00 0.00 C ATOM 172 NE2 HIS A 15 -1.883 1.724 -9.611 1.00 0.00 N ATOM 0 H HIS A 15 -5.027 -0.268 -7.154 1.00 0.00 H new ATOM 0 HA HIS A 15 -4.364 -1.985 -9.069 1.00 0.00 H new ATOM 0 HB2 HIS A 15 -2.778 -0.970 -6.706 1.00 0.00 H new ATOM 0 HB3 HIS A 15 -2.018 -2.024 -7.882 1.00 0.00 H new ATOM 0 HD2 HIS A 15 -1.025 1.089 -7.695 1.00 0.00 H new ATOM 0 HE1 HIS A 15 -3.160 1.603 -11.324 1.00 0.00 H new ATOM 0 HE2 HIS A 15 -1.375 2.588 -9.799 1.00 0.00 H new ATOM 181 N LEU A 16 -4.348 -3.620 -6.219 1.00 0.00 N ATOM 182 CA LEU A 16 -4.327 -4.954 -5.629 1.00 0.00 C ATOM 183 C LEU A 16 -5.557 -5.753 -6.045 1.00 0.00 C ATOM 184 O LEU A 16 -5.443 -6.874 -6.544 1.00 0.00 O ATOM 185 CB LEU A 16 -4.260 -4.857 -4.103 1.00 0.00 C ATOM 186 CG LEU A 16 -2.874 -4.610 -3.506 1.00 0.00 C ATOM 187 CD1 LEU A 16 -1.974 -5.816 -3.730 1.00 0.00 C ATOM 188 CD2 LEU A 16 -2.251 -3.358 -4.106 1.00 0.00 C ATOM 0 H LEU A 16 -4.558 -2.870 -5.560 1.00 0.00 H new ATOM 0 HA LEU A 16 -3.440 -5.472 -5.994 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -4.921 -4.052 -3.781 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -4.655 -5.782 -3.683 1.00 0.00 H new ATOM 0 HG LEU A 16 -2.983 -4.459 -2.432 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -0.992 -5.622 -3.299 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -2.414 -6.692 -3.253 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -1.871 -5.999 -4.800 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -1.265 -3.197 -3.670 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -2.155 -3.481 -5.185 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -2.886 -2.498 -3.894 1.00 0.00 H new ATOM 200 N PHE A 17 -6.733 -5.170 -5.840 1.00 0.00 N ATOM 201 CA PHE A 17 -7.985 -5.827 -6.195 1.00 0.00 C ATOM 202 C PHE A 17 -7.989 -6.232 -7.667 1.00 0.00 C ATOM 203 O PHE A 17 -8.707 -7.147 -8.067 1.00 0.00 O ATOM 204 CB PHE A 17 -9.171 -4.904 -5.906 1.00 0.00 C ATOM 205 CG PHE A 17 -9.726 -5.058 -4.519 1.00 0.00 C ATOM 206 CD1 PHE A 17 -9.184 -4.348 -3.459 1.00 0.00 C ATOM 207 CD2 PHE A 17 -10.790 -5.911 -4.275 1.00 0.00 C ATOM 208 CE1 PHE A 17 -9.693 -4.489 -2.182 1.00 0.00 C ATOM 209 CE2 PHE A 17 -11.303 -6.055 -3.000 1.00 0.00 C ATOM 210 CZ PHE A 17 -10.754 -5.342 -1.952 1.00 0.00 C ATOM 0 H PHE A 17 -6.845 -4.243 -5.429 1.00 0.00 H new ATOM 0 HA PHE A 17 -8.078 -6.727 -5.588 1.00 0.00 H new ATOM 0 HB2 PHE A 17 -8.860 -3.870 -6.052 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -9.961 -5.104 -6.629 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -8.355 -3.678 -3.633 1.00 0.00 H new ATOM 0 HD2 PHE A 17 -11.224 -6.470 -5.091 1.00 0.00 H new ATOM 0 HE1 PHE A 17 -9.261 -3.932 -1.364 1.00 0.00 H new ATOM 0 HE2 PHE A 17 -12.132 -6.724 -2.823 1.00 0.00 H new ATOM 0 HZ PHE A 17 -11.154 -5.452 -0.955 1.00 0.00 H new ATOM 220 N GLU A 18 -7.181 -5.541 -8.466 1.00 0.00 N ATOM 221 CA GLU A 18 -7.092 -5.828 -9.893 1.00 0.00 C ATOM 222 C GLU A 18 -5.950 -6.798 -10.183 1.00 0.00 C ATOM 223 O GLU A 18 -5.946 -7.479 -11.207 1.00 0.00 O ATOM 224 CB GLU A 18 -6.891 -4.534 -10.684 1.00 0.00 C ATOM 225 CG GLU A 18 -5.618 -3.789 -10.318 1.00 0.00 C ATOM 226 CD GLU A 18 -5.422 -2.529 -11.140 1.00 0.00 C ATOM 227 OE1 GLU A 18 -4.863 -2.629 -12.252 1.00 0.00 O ATOM 228 OE2 GLU A 18 -5.828 -1.445 -10.671 1.00 0.00 O ATOM 0 H GLU A 18 -6.580 -4.780 -8.150 1.00 0.00 H new ATOM 0 HA GLU A 18 -8.028 -6.293 -10.203 1.00 0.00 H new ATOM 0 HB2 GLU A 18 -6.872 -4.768 -11.748 1.00 0.00 H new ATOM 0 HB3 GLU A 18 -7.746 -3.879 -10.517 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -5.646 -3.527 -9.260 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -4.762 -4.448 -10.461 1.00 0.00 H new ATOM 235 N MET A 19 -4.983 -6.852 -9.273 1.00 0.00 N ATOM 236 CA MET A 19 -3.836 -7.738 -9.431 1.00 0.00 C ATOM 237 C MET A 19 -4.192 -9.166 -9.029 1.00 0.00 C ATOM 238 O MET A 19 -3.615 -10.127 -9.537 1.00 0.00 O ATOM 239 CB MET A 19 -2.659 -7.238 -8.591 1.00 0.00 C ATOM 240 CG MET A 19 -1.750 -6.272 -9.332 1.00 0.00 C ATOM 241 SD MET A 19 -0.210 -5.950 -8.450 1.00 0.00 S ATOM 242 CE MET A 19 -0.652 -4.482 -7.524 1.00 0.00 C ATOM 0 H MET A 19 -4.971 -6.293 -8.420 1.00 0.00 H new ATOM 0 HA MET A 19 -3.550 -7.736 -10.483 1.00 0.00 H new ATOM 0 HB2 MET A 19 -3.044 -6.748 -7.697 1.00 0.00 H new ATOM 0 HB3 MET A 19 -2.072 -8.094 -8.258 1.00 0.00 H new ATOM 0 HG2 MET A 19 -1.521 -6.678 -10.317 1.00 0.00 H new ATOM 0 HG3 MET A 19 -2.277 -5.331 -9.489 1.00 0.00 H new ATOM 0 HE1 MET A 19 0.044 -4.351 -6.695 1.00 0.00 H new ATOM 0 HE2 MET A 19 -0.605 -3.611 -8.178 1.00 0.00 H new ATOM 0 HE3 MET A 19 -1.664 -4.589 -7.134 1.00 0.00 H new ATOM 252 N GLY A 20 -5.146 -9.298 -8.112 1.00 0.00 N ATOM 253 CA GLY A 20 -5.562 -10.612 -7.658 1.00 0.00 C ATOM 254 C GLY A 20 -5.404 -10.784 -6.160 1.00 0.00 C ATOM 255 O GLY A 20 -5.268 -11.904 -5.668 1.00 0.00 O ATOM 0 H GLY A 20 -5.638 -8.518 -7.676 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -6.605 -10.774 -7.931 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -4.975 -11.373 -8.172 1.00 0.00 H new ATOM 259 N PHE A 21 -5.420 -9.672 -5.433 1.00 0.00 N ATOM 260 CA PHE A 21 -5.274 -9.704 -3.983 1.00 0.00 C ATOM 261 C PHE A 21 -6.466 -9.038 -3.301 1.00 0.00 C ATOM 262 O PHE A 21 -6.584 -7.812 -3.294 1.00 0.00 O ATOM 263 CB PHE A 21 -3.978 -9.009 -3.563 1.00 0.00 C ATOM 264 CG PHE A 21 -2.744 -9.638 -4.144 1.00 0.00 C ATOM 265 CD1 PHE A 21 -2.208 -10.787 -3.585 1.00 0.00 C ATOM 266 CD2 PHE A 21 -2.121 -9.082 -5.249 1.00 0.00 C ATOM 267 CE1 PHE A 21 -1.073 -11.370 -4.118 1.00 0.00 C ATOM 268 CE2 PHE A 21 -0.986 -9.660 -5.786 1.00 0.00 C ATOM 269 CZ PHE A 21 -0.461 -10.804 -5.219 1.00 0.00 C ATOM 0 H PHE A 21 -5.533 -8.737 -5.825 1.00 0.00 H new ATOM 0 HA PHE A 21 -5.235 -10.748 -3.671 1.00 0.00 H new ATOM 0 HB2 PHE A 21 -4.021 -7.963 -3.868 1.00 0.00 H new ATOM 0 HB3 PHE A 21 -3.905 -9.021 -2.476 1.00 0.00 H new ATOM 0 HD1 PHE A 21 -2.682 -11.232 -2.723 1.00 0.00 H new ATOM 0 HD2 PHE A 21 -2.527 -8.187 -5.696 1.00 0.00 H new ATOM 0 HE1 PHE A 21 -0.666 -12.266 -3.674 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -0.510 -9.217 -6.648 1.00 0.00 H new ATOM 0 HZ PHE A 21 0.427 -11.256 -5.636 1.00 0.00 H new ATOM 279 N CYS A 22 -7.345 -9.854 -2.731 1.00 0.00 N ATOM 280 CA CYS A 22 -8.529 -9.344 -2.048 1.00 0.00 C ATOM 281 C CYS A 22 -8.253 -9.137 -0.562 1.00 0.00 C ATOM 282 O CYS A 22 -9.151 -9.263 0.270 1.00 0.00 O ATOM 283 CB CYS A 22 -9.703 -10.307 -2.231 1.00 0.00 C ATOM 284 SG CYS A 22 -10.603 -10.087 -3.784 1.00 0.00 S ATOM 0 H CYS A 22 -7.261 -10.871 -2.728 1.00 0.00 H new ATOM 0 HA CYS A 22 -8.786 -8.381 -2.489 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -9.331 -11.330 -2.181 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -10.397 -10.179 -1.400 1.00 0.00 H new ATOM 0 HG CYS A 22 -11.575 -10.948 -3.848 1.00 0.00 H new ATOM 290 N ASP A 23 -7.004 -8.820 -0.237 1.00 0.00 N ATOM 291 CA ASP A 23 -6.609 -8.596 1.149 1.00 0.00 C ATOM 292 C ASP A 23 -6.447 -7.106 1.433 1.00 0.00 C ATOM 293 O ASP A 23 -5.341 -6.568 1.366 1.00 0.00 O ATOM 294 CB ASP A 23 -5.303 -9.332 1.454 1.00 0.00 C ATOM 295 CG ASP A 23 -5.455 -10.838 1.377 1.00 0.00 C ATOM 296 OD1 ASP A 23 -5.844 -11.448 2.395 1.00 0.00 O ATOM 297 OD2 ASP A 23 -5.185 -11.407 0.298 1.00 0.00 O ATOM 0 H ASP A 23 -6.249 -8.712 -0.914 1.00 0.00 H new ATOM 0 HA ASP A 23 -7.396 -8.987 1.794 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -4.536 -9.011 0.750 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -4.958 -9.055 2.450 1.00 0.00 H new ATOM 302 N ARG A 24 -7.555 -6.446 1.750 1.00 0.00 N ATOM 303 CA ARG A 24 -7.536 -5.018 2.043 1.00 0.00 C ATOM 304 C ARG A 24 -6.758 -4.735 3.324 1.00 0.00 C ATOM 305 O ARG A 24 -5.737 -4.049 3.303 1.00 0.00 O ATOM 306 CB ARG A 24 -8.964 -4.483 2.172 1.00 0.00 C ATOM 307 CG ARG A 24 -9.033 -3.042 2.652 1.00 0.00 C ATOM 308 CD ARG A 24 -10.392 -2.424 2.363 1.00 0.00 C ATOM 309 NE ARG A 24 -10.449 -1.019 2.757 1.00 0.00 N ATOM 310 CZ ARG A 24 -10.473 -0.610 4.020 1.00 0.00 C ATOM 311 NH1 ARG A 24 -10.444 -1.494 5.007 1.00 0.00 N ATOM 312 NH2 ARG A 24 -10.524 0.687 4.298 1.00 0.00 N ATOM 0 H ARG A 24 -8.478 -6.877 1.811 1.00 0.00 H new ATOM 0 HA ARG A 24 -7.038 -4.510 1.217 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -9.460 -4.559 1.205 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -9.519 -5.115 2.865 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -8.835 -3.004 3.723 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -8.254 -2.457 2.163 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -10.611 -2.511 1.299 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -11.164 -2.981 2.894 1.00 0.00 H new ATOM 0 HE ARG A 24 -10.472 -0.313 2.021 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -10.403 -2.491 4.797 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -10.463 -1.177 5.976 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -10.545 1.370 3.541 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -10.542 1.000 5.269 1.00 0.00 H new ATOM 326 N GLN A 25 -7.249 -5.269 4.438 1.00 0.00 N ATOM 327 CA GLN A 25 -6.599 -5.073 5.729 1.00 0.00 C ATOM 328 C GLN A 25 -5.082 -5.060 5.579 1.00 0.00 C ATOM 329 O GLN A 25 -4.398 -4.208 6.149 1.00 0.00 O ATOM 330 CB GLN A 25 -7.017 -6.174 6.706 1.00 0.00 C ATOM 331 CG GLN A 25 -6.730 -7.578 6.199 1.00 0.00 C ATOM 332 CD GLN A 25 -7.138 -8.651 7.190 1.00 0.00 C ATOM 333 OE1 GLN A 25 -8.222 -9.225 7.090 1.00 0.00 O ATOM 334 NE2 GLN A 25 -6.268 -8.928 8.155 1.00 0.00 N ATOM 0 H GLN A 25 -8.094 -5.840 4.473 1.00 0.00 H new ATOM 0 HA GLN A 25 -6.915 -4.107 6.123 1.00 0.00 H new ATOM 0 HB2 GLN A 25 -6.497 -6.025 7.652 1.00 0.00 H new ATOM 0 HB3 GLN A 25 -8.084 -6.081 6.910 1.00 0.00 H new ATOM 0 HG2 GLN A 25 -7.259 -7.736 5.259 1.00 0.00 H new ATOM 0 HG3 GLN A 25 -5.665 -7.672 5.985 1.00 0.00 H new ATOM 0 HE21 GLN A 25 -5.380 -8.428 8.200 1.00 0.00 H new ATOM 0 HE22 GLN A 25 -6.488 -9.641 8.850 1.00 0.00 H new ATOM 343 N LEU A 26 -4.560 -6.008 4.809 1.00 0.00 N ATOM 344 CA LEU A 26 -3.122 -6.106 4.583 1.00 0.00 C ATOM 345 C LEU A 26 -2.607 -4.890 3.819 1.00 0.00 C ATOM 346 O LEU A 26 -1.819 -4.104 4.343 1.00 0.00 O ATOM 347 CB LEU A 26 -2.793 -7.384 3.811 1.00 0.00 C ATOM 348 CG LEU A 26 -2.516 -8.627 4.657 1.00 0.00 C ATOM 349 CD1 LEU A 26 -2.081 -9.787 3.775 1.00 0.00 C ATOM 350 CD2 LEU A 26 -1.458 -8.330 5.710 1.00 0.00 C ATOM 0 H LEU A 26 -5.111 -6.720 4.330 1.00 0.00 H new ATOM 0 HA LEU A 26 -2.628 -6.138 5.554 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -3.624 -7.603 3.140 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -1.921 -7.193 3.186 1.00 0.00 H new ATOM 0 HG LEU A 26 -3.438 -8.910 5.166 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -1.888 -10.663 4.395 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -2.870 -10.016 3.059 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -1.172 -9.515 3.238 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -1.273 -9.226 6.303 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -0.534 -8.022 5.221 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -1.808 -7.529 6.362 1.00 0.00 H new ATOM 362 N ASN A 27 -3.060 -4.741 2.579 1.00 0.00 N ATOM 363 CA ASN A 27 -2.646 -3.619 1.743 1.00 0.00 C ATOM 364 C ASN A 27 -2.439 -2.363 2.583 1.00 0.00 C ATOM 365 O ASN A 27 -1.306 -1.959 2.848 1.00 0.00 O ATOM 366 CB ASN A 27 -3.689 -3.354 0.656 1.00 0.00 C ATOM 367 CG ASN A 27 -3.873 -4.540 -0.271 1.00 0.00 C ATOM 368 OD1 ASN A 27 -3.023 -5.427 -0.337 1.00 0.00 O ATOM 369 ND2 ASN A 27 -4.988 -4.560 -0.992 1.00 0.00 N ATOM 0 H ASN A 27 -3.714 -5.383 2.130 1.00 0.00 H new ATOM 0 HA ASN A 27 -1.698 -3.879 1.271 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -4.643 -3.110 1.124 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -3.389 -2.484 0.073 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -5.167 -5.333 -1.633 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -5.665 -3.802 -0.905 1.00 0.00 H new ATOM 376 N LEU A 28 -3.541 -1.749 3.000 1.00 0.00 N ATOM 377 CA LEU A 28 -3.482 -0.538 3.811 1.00 0.00 C ATOM 378 C LEU A 28 -2.322 -0.601 4.800 1.00 0.00 C ATOM 379 O LEU A 28 -1.404 0.218 4.748 1.00 0.00 O ATOM 380 CB LEU A 28 -4.798 -0.339 4.564 1.00 0.00 C ATOM 381 CG LEU A 28 -5.884 0.441 3.823 1.00 0.00 C ATOM 382 CD1 LEU A 28 -7.246 0.191 4.453 1.00 0.00 C ATOM 383 CD2 LEU A 28 -5.563 1.928 3.817 1.00 0.00 C ATOM 0 H LEU A 28 -4.486 -2.070 2.790 1.00 0.00 H new ATOM 0 HA LEU A 28 -3.321 0.309 3.143 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -5.196 -1.320 4.824 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -4.583 0.176 5.500 1.00 0.00 H new ATOM 0 HG LEU A 28 -5.914 0.092 2.791 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -8.006 0.755 3.912 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -7.480 -0.873 4.404 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -7.229 0.512 5.495 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -6.347 2.467 3.285 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -5.504 2.292 4.843 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -4.608 2.092 3.319 1.00 0.00 H new ATOM 395 N ARG A 29 -2.370 -1.579 5.699 1.00 0.00 N ATOM 396 CA ARG A 29 -1.323 -1.749 6.699 1.00 0.00 C ATOM 397 C ARG A 29 0.060 -1.677 6.056 1.00 0.00 C ATOM 398 O ARG A 29 0.975 -1.054 6.595 1.00 0.00 O ATOM 399 CB ARG A 29 -1.492 -3.087 7.422 1.00 0.00 C ATOM 400 CG ARG A 29 -0.837 -3.125 8.793 1.00 0.00 C ATOM 401 CD ARG A 29 -0.527 -4.550 9.223 1.00 0.00 C ATOM 402 NE ARG A 29 -1.706 -5.231 9.751 1.00 0.00 N ATOM 403 CZ ARG A 29 -1.722 -6.514 10.094 1.00 0.00 C ATOM 404 NH1 ARG A 29 -0.627 -7.252 9.966 1.00 0.00 N ATOM 405 NH2 ARG A 29 -2.834 -7.062 10.567 1.00 0.00 N ATOM 0 H ARG A 29 -3.123 -2.265 5.755 1.00 0.00 H new ATOM 0 HA ARG A 29 -1.411 -0.939 7.423 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -2.555 -3.300 7.531 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -1.070 -3.880 6.805 1.00 0.00 H new ATOM 0 HG2 ARG A 29 0.083 -2.541 8.774 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -1.496 -2.658 9.525 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -0.136 -5.108 8.372 1.00 0.00 H new ATOM 0 HD3 ARG A 29 0.255 -4.538 9.982 1.00 0.00 H new ATOM 0 HE ARG A 29 -2.565 -4.692 9.863 1.00 0.00 H new ATOM 0 HH11 ARG A 29 0.230 -6.834 9.603 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -0.642 -8.237 10.230 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -3.678 -6.498 10.668 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -2.845 -8.047 10.830 1.00 0.00 H new ATOM 419 N LEU A 30 0.204 -2.319 4.902 1.00 0.00 N ATOM 420 CA LEU A 30 1.475 -2.329 4.186 1.00 0.00 C ATOM 421 C LEU A 30 1.795 -0.946 3.627 1.00 0.00 C ATOM 422 O LEU A 30 2.785 -0.323 4.014 1.00 0.00 O ATOM 423 CB LEU A 30 1.435 -3.354 3.051 1.00 0.00 C ATOM 424 CG LEU A 30 1.596 -4.817 3.462 1.00 0.00 C ATOM 425 CD1 LEU A 30 1.124 -5.740 2.349 1.00 0.00 C ATOM 426 CD2 LEU A 30 3.044 -5.113 3.825 1.00 0.00 C ATOM 0 H LEU A 30 -0.543 -2.839 4.442 1.00 0.00 H new ATOM 0 HA LEU A 30 2.259 -2.607 4.890 1.00 0.00 H new ATOM 0 HB2 LEU A 30 0.486 -3.247 2.525 1.00 0.00 H new ATOM 0 HB3 LEU A 30 2.223 -3.109 2.339 1.00 0.00 H new ATOM 0 HG LEU A 30 0.978 -4.997 4.341 1.00 0.00 H new ATOM 0 HD11 LEU A 30 1.246 -6.777 2.660 1.00 0.00 H new ATOM 0 HD12 LEU A 30 0.072 -5.546 2.137 1.00 0.00 H new ATOM 0 HD13 LEU A 30 1.714 -5.559 1.451 1.00 0.00 H new ATOM 0 HD21 LEU A 30 3.140 -6.159 4.115 1.00 0.00 H new ATOM 0 HD22 LEU A 30 3.683 -4.915 2.964 1.00 0.00 H new ATOM 0 HD23 LEU A 30 3.348 -4.477 4.656 1.00 0.00 H new ATOM 438 N LEU A 31 0.951 -0.471 2.718 1.00 0.00 N ATOM 439 CA LEU A 31 1.143 0.839 2.107 1.00 0.00 C ATOM 440 C LEU A 31 1.742 1.824 3.106 1.00 0.00 C ATOM 441 O LEU A 31 2.867 2.293 2.933 1.00 0.00 O ATOM 442 CB LEU A 31 -0.188 1.378 1.580 1.00 0.00 C ATOM 443 CG LEU A 31 -0.957 0.456 0.631 1.00 0.00 C ATOM 444 CD1 LEU A 31 -2.194 1.157 0.092 1.00 0.00 C ATOM 445 CD2 LEU A 31 -0.060 -0.002 -0.510 1.00 0.00 C ATOM 0 H LEU A 31 0.127 -0.974 2.388 1.00 0.00 H new ATOM 0 HA LEU A 31 1.838 0.725 1.275 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -0.828 1.605 2.432 1.00 0.00 H new ATOM 0 HB3 LEU A 31 0.002 2.320 1.065 1.00 0.00 H new ATOM 0 HG LEU A 31 -1.278 -0.423 1.189 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -2.728 0.486 -0.581 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -2.845 1.434 0.921 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -1.896 2.054 -0.451 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -0.623 -0.657 -1.175 1.00 0.00 H new ATOM 0 HD22 LEU A 31 0.291 0.866 -1.068 1.00 0.00 H new ATOM 0 HD23 LEU A 31 0.795 -0.544 -0.106 1.00 0.00 H new ATOM 457 N LYS A 32 0.985 2.131 4.153 1.00 0.00 N ATOM 458 CA LYS A 32 1.441 3.056 5.184 1.00 0.00 C ATOM 459 C LYS A 32 2.898 2.788 5.549 1.00 0.00 C ATOM 460 O LYS A 32 3.670 3.717 5.784 1.00 0.00 O ATOM 461 CB LYS A 32 0.562 2.937 6.430 1.00 0.00 C ATOM 462 CG LYS A 32 -0.762 3.673 6.313 1.00 0.00 C ATOM 463 CD LYS A 32 -1.605 3.507 7.567 1.00 0.00 C ATOM 464 CE LYS A 32 -2.829 4.410 7.539 1.00 0.00 C ATOM 465 NZ LYS A 32 -3.915 3.900 8.420 1.00 0.00 N ATOM 0 H LYS A 32 0.051 1.752 4.311 1.00 0.00 H new ATOM 0 HA LYS A 32 1.364 4.069 4.788 1.00 0.00 H new ATOM 0 HB2 LYS A 32 0.366 1.883 6.627 1.00 0.00 H new ATOM 0 HB3 LYS A 32 1.109 3.325 7.289 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -0.576 4.732 6.136 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -1.313 3.298 5.451 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -1.920 2.468 7.660 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -1.002 3.737 8.445 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -2.547 5.414 7.855 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -3.198 4.490 6.517 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -4.731 4.543 8.373 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -4.203 2.952 8.103 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -3.571 3.848 9.400 1.00 0.00 H new ATOM 479 N LYS A 33 3.267 1.513 5.593 1.00 0.00 N ATOM 480 CA LYS A 33 4.632 1.122 5.926 1.00 0.00 C ATOM 481 C LYS A 33 5.568 1.352 4.744 1.00 0.00 C ATOM 482 O LYS A 33 6.698 1.810 4.914 1.00 0.00 O ATOM 483 CB LYS A 33 4.675 -0.349 6.345 1.00 0.00 C ATOM 484 CG LYS A 33 6.082 -0.880 6.559 1.00 0.00 C ATOM 485 CD LYS A 33 6.656 -1.467 5.281 1.00 0.00 C ATOM 486 CE LYS A 33 8.055 -2.023 5.503 1.00 0.00 C ATOM 487 NZ LYS A 33 9.100 -0.974 5.344 1.00 0.00 N ATOM 0 H LYS A 33 2.640 0.732 5.402 1.00 0.00 H new ATOM 0 HA LYS A 33 4.968 1.741 6.758 1.00 0.00 H new ATOM 0 HB2 LYS A 33 4.105 -0.472 7.266 1.00 0.00 H new ATOM 0 HB3 LYS A 33 4.181 -0.950 5.582 1.00 0.00 H new ATOM 0 HG2 LYS A 33 6.726 -0.075 6.912 1.00 0.00 H new ATOM 0 HG3 LYS A 33 6.070 -1.643 7.337 1.00 0.00 H new ATOM 0 HD2 LYS A 33 6.002 -2.259 4.917 1.00 0.00 H new ATOM 0 HD3 LYS A 33 6.687 -0.699 4.508 1.00 0.00 H new ATOM 0 HE2 LYS A 33 8.121 -2.453 6.503 1.00 0.00 H new ATOM 0 HE3 LYS A 33 8.241 -2.831 4.796 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 10.039 -1.392 5.503 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 9.054 -0.581 4.382 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 8.938 -0.215 6.036 1.00 0.00 H new ATOM 501 N HIS A 34 5.090 1.033 3.545 1.00 0.00 N ATOM 502 CA HIS A 34 5.884 1.207 2.334 1.00 0.00 C ATOM 503 C HIS A 34 5.569 2.542 1.666 1.00 0.00 C ATOM 504 O HIS A 34 5.599 2.656 0.441 1.00 0.00 O ATOM 505 CB HIS A 34 5.622 0.060 1.358 1.00 0.00 C ATOM 506 CG HIS A 34 6.059 -1.276 1.872 1.00 0.00 C ATOM 507 ND1 HIS A 34 7.378 -1.591 2.123 1.00 0.00 N ATOM 508 CD2 HIS A 34 5.344 -2.382 2.185 1.00 0.00 C ATOM 509 CE1 HIS A 34 7.456 -2.833 2.566 1.00 0.00 C ATOM 510 NE2 HIS A 34 6.235 -3.335 2.613 1.00 0.00 N ATOM 0 H HIS A 34 4.157 0.653 3.386 1.00 0.00 H new ATOM 0 HA HIS A 34 6.937 1.201 2.615 1.00 0.00 H new ATOM 0 HB2 HIS A 34 4.556 0.022 1.132 1.00 0.00 H new ATOM 0 HB3 HIS A 34 6.139 0.266 0.421 1.00 0.00 H new ATOM 0 HD2 HIS A 34 4.272 -2.494 2.112 1.00 0.00 H new ATOM 0 HE1 HIS A 34 8.363 -3.350 2.843 1.00 0.00 H new ATOM 0 HE2 HIS A 34 5.993 -4.278 2.918 1.00 0.00 H new ATOM 519 N ASN A 35 5.267 3.549 2.479 1.00 0.00 N ATOM 520 CA ASN A 35 4.945 4.876 1.966 1.00 0.00 C ATOM 521 C ASN A 35 4.125 4.779 0.683 1.00 0.00 C ATOM 522 O ASN A 35 4.303 5.573 -0.241 1.00 0.00 O ATOM 523 CB ASN A 35 6.227 5.670 1.706 1.00 0.00 C ATOM 524 CG ASN A 35 7.242 5.509 2.821 1.00 0.00 C ATOM 525 OD1 ASN A 35 6.881 5.287 3.977 1.00 0.00 O ATOM 526 ND2 ASN A 35 8.520 5.620 2.478 1.00 0.00 N ATOM 0 H ASN A 35 5.238 3.472 3.496 1.00 0.00 H new ATOM 0 HA ASN A 35 4.350 5.395 2.718 1.00 0.00 H new ATOM 0 HB2 ASN A 35 6.670 5.343 0.765 1.00 0.00 H new ATOM 0 HB3 ASN A 35 5.981 6.726 1.592 1.00 0.00 H new ATOM 0 HD21 ASN A 35 9.248 5.521 3.185 1.00 0.00 H new ATOM 0 HD22 ASN A 35 8.773 5.804 1.507 1.00 0.00 H new ATOM 533 N TYR A 36 3.227 3.801 0.634 1.00 0.00 N ATOM 534 CA TYR A 36 2.381 3.599 -0.537 1.00 0.00 C ATOM 535 C TYR A 36 3.218 3.231 -1.757 1.00 0.00 C ATOM 536 O TYR A 36 3.121 3.868 -2.806 1.00 0.00 O ATOM 537 CB TYR A 36 1.564 4.860 -0.826 1.00 0.00 C ATOM 538 CG TYR A 36 0.627 5.245 0.297 1.00 0.00 C ATOM 539 CD1 TYR A 36 1.048 6.081 1.324 1.00 0.00 C ATOM 540 CD2 TYR A 36 -0.679 4.771 0.331 1.00 0.00 C ATOM 541 CE1 TYR A 36 0.196 6.434 2.352 1.00 0.00 C ATOM 542 CE2 TYR A 36 -1.539 5.121 1.354 1.00 0.00 C ATOM 543 CZ TYR A 36 -1.097 5.953 2.362 1.00 0.00 C ATOM 544 OH TYR A 36 -1.950 6.302 3.384 1.00 0.00 O ATOM 0 H TYR A 36 3.066 3.136 1.391 1.00 0.00 H new ATOM 0 HA TYR A 36 1.701 2.774 -0.324 1.00 0.00 H new ATOM 0 HB2 TYR A 36 2.246 5.688 -1.019 1.00 0.00 H new ATOM 0 HB3 TYR A 36 0.984 4.706 -1.736 1.00 0.00 H new ATOM 0 HD1 TYR A 36 2.059 6.461 1.318 1.00 0.00 H new ATOM 0 HD2 TYR A 36 -1.027 4.118 -0.456 1.00 0.00 H new ATOM 0 HE1 TYR A 36 0.540 7.083 3.144 1.00 0.00 H new ATOM 0 HE2 TYR A 36 -2.552 4.745 1.365 1.00 0.00 H new ATOM 0 HH TYR A 36 -2.823 5.880 3.240 1.00 0.00 H new ATOM 554 N ASN A 37 4.042 2.198 -1.613 1.00 0.00 N ATOM 555 CA ASN A 37 4.897 1.743 -2.703 1.00 0.00 C ATOM 556 C ASN A 37 4.439 0.384 -3.223 1.00 0.00 C ATOM 557 O ASN A 37 4.970 -0.654 -2.827 1.00 0.00 O ATOM 558 CB ASN A 37 6.352 1.660 -2.236 1.00 0.00 C ATOM 559 CG ASN A 37 7.093 2.970 -2.416 1.00 0.00 C ATOM 560 OD1 ASN A 37 6.674 3.832 -3.190 1.00 0.00 O ATOM 561 ND2 ASN A 37 8.200 3.127 -1.700 1.00 0.00 N ATOM 0 H ASN A 37 4.136 1.660 -0.751 1.00 0.00 H new ATOM 0 HA ASN A 37 4.824 2.466 -3.516 1.00 0.00 H new ATOM 0 HB2 ASN A 37 6.377 1.373 -1.185 1.00 0.00 H new ATOM 0 HB3 ASN A 37 6.865 0.876 -2.793 1.00 0.00 H new ATOM 0 HD21 ASN A 37 8.740 3.988 -1.779 1.00 0.00 H new ATOM 0 HD22 ASN A 37 8.510 2.386 -1.071 1.00 0.00 H new ATOM 568 N ILE A 38 3.452 0.399 -4.112 1.00 0.00 N ATOM 569 CA ILE A 38 2.924 -0.832 -4.688 1.00 0.00 C ATOM 570 C ILE A 38 4.023 -1.876 -4.855 1.00 0.00 C ATOM 571 O ILE A 38 3.810 -3.063 -4.606 1.00 0.00 O ATOM 572 CB ILE A 38 2.262 -0.576 -6.054 1.00 0.00 C ATOM 573 CG1 ILE A 38 1.221 -1.657 -6.351 1.00 0.00 C ATOM 574 CG2 ILE A 38 3.314 -0.530 -7.152 1.00 0.00 C ATOM 575 CD1 ILE A 38 0.036 -1.628 -5.412 1.00 0.00 C ATOM 0 H ILE A 38 3.002 1.250 -4.449 1.00 0.00 H new ATOM 0 HA ILE A 38 2.172 -1.208 -3.994 1.00 0.00 H new ATOM 0 HB ILE A 38 1.757 0.389 -6.021 1.00 0.00 H new ATOM 0 HG12 ILE A 38 0.866 -1.537 -7.375 1.00 0.00 H new ATOM 0 HG13 ILE A 38 1.698 -2.635 -6.291 1.00 0.00 H new ATOM 0 HG21 ILE A 38 2.830 -0.348 -8.112 1.00 0.00 H new ATOM 0 HG22 ILE A 38 4.022 0.273 -6.944 1.00 0.00 H new ATOM 0 HG23 ILE A 38 3.845 -1.481 -7.187 1.00 0.00 H new ATOM 0 HD11 ILE A 38 -0.661 -2.421 -5.681 1.00 0.00 H new ATOM 0 HD12 ILE A 38 0.379 -1.778 -4.388 1.00 0.00 H new ATOM 0 HD13 ILE A 38 -0.465 -0.663 -5.488 1.00 0.00 H new ATOM 587 N LEU A 39 5.199 -1.426 -5.278 1.00 0.00 N ATOM 588 CA LEU A 39 6.334 -2.320 -5.478 1.00 0.00 C ATOM 589 C LEU A 39 6.637 -3.107 -4.207 1.00 0.00 C ATOM 590 O LEU A 39 6.392 -4.311 -4.139 1.00 0.00 O ATOM 591 CB LEU A 39 7.568 -1.523 -5.904 1.00 0.00 C ATOM 592 CG LEU A 39 7.538 -0.944 -7.319 1.00 0.00 C ATOM 593 CD1 LEU A 39 6.931 0.450 -7.312 1.00 0.00 C ATOM 594 CD2 LEU A 39 8.938 -0.916 -7.914 1.00 0.00 C ATOM 0 H LEU A 39 5.392 -0.447 -5.489 1.00 0.00 H new ATOM 0 HA LEU A 39 6.075 -3.025 -6.268 1.00 0.00 H new ATOM 0 HB2 LEU A 39 7.706 -0.702 -5.200 1.00 0.00 H new ATOM 0 HB3 LEU A 39 8.441 -2.169 -5.816 1.00 0.00 H new ATOM 0 HG LEU A 39 6.914 -1.586 -7.941 1.00 0.00 H new ATOM 0 HD11 LEU A 39 6.918 0.846 -8.327 1.00 0.00 H new ATOM 0 HD12 LEU A 39 5.912 0.401 -6.928 1.00 0.00 H new ATOM 0 HD13 LEU A 39 7.527 1.103 -6.675 1.00 0.00 H new ATOM 0 HD21 LEU A 39 8.897 -0.501 -8.921 1.00 0.00 H new ATOM 0 HD22 LEU A 39 9.585 -0.297 -7.292 1.00 0.00 H new ATOM 0 HD23 LEU A 39 9.336 -1.930 -7.955 1.00 0.00 H new ATOM 606 N GLN A 40 7.169 -2.418 -3.202 1.00 0.00 N ATOM 607 CA GLN A 40 7.503 -3.053 -1.933 1.00 0.00 C ATOM 608 C GLN A 40 6.320 -3.851 -1.395 1.00 0.00 C ATOM 609 O GLN A 40 6.442 -5.040 -1.100 1.00 0.00 O ATOM 610 CB GLN A 40 7.932 -2.001 -0.909 1.00 0.00 C ATOM 611 CG GLN A 40 9.299 -1.399 -1.191 1.00 0.00 C ATOM 612 CD GLN A 40 10.380 -2.451 -1.339 1.00 0.00 C ATOM 613 OE1 GLN A 40 10.934 -2.932 -0.350 1.00 0.00 O ATOM 614 NE2 GLN A 40 10.687 -2.815 -2.579 1.00 0.00 N ATOM 0 H GLN A 40 7.378 -1.420 -3.242 1.00 0.00 H new ATOM 0 HA GLN A 40 8.332 -3.740 -2.107 1.00 0.00 H new ATOM 0 HB2 GLN A 40 7.190 -1.203 -0.888 1.00 0.00 H new ATOM 0 HB3 GLN A 40 7.941 -2.454 0.082 1.00 0.00 H new ATOM 0 HG2 GLN A 40 9.249 -0.804 -2.103 1.00 0.00 H new ATOM 0 HG3 GLN A 40 9.567 -0.720 -0.382 1.00 0.00 H new ATOM 0 HE21 GLN A 40 10.203 -2.390 -3.370 1.00 0.00 H new ATOM 0 HE22 GLN A 40 11.407 -3.519 -2.740 1.00 0.00 H new ATOM 623 N VAL A 41 5.174 -3.189 -1.270 1.00 0.00 N ATOM 624 CA VAL A 41 3.968 -3.837 -0.768 1.00 0.00 C ATOM 625 C VAL A 41 3.755 -5.192 -1.432 1.00 0.00 C ATOM 626 O VAL A 41 3.778 -6.230 -0.771 1.00 0.00 O ATOM 627 CB VAL A 41 2.723 -2.961 -1.001 1.00 0.00 C ATOM 628 CG1 VAL A 41 1.469 -3.680 -0.526 1.00 0.00 C ATOM 629 CG2 VAL A 41 2.876 -1.620 -0.301 1.00 0.00 C ATOM 0 H VAL A 41 5.055 -2.205 -1.509 1.00 0.00 H new ATOM 0 HA VAL A 41 4.107 -3.980 0.304 1.00 0.00 H new ATOM 0 HB VAL A 41 2.625 -2.776 -2.071 1.00 0.00 H new ATOM 0 HG11 VAL A 41 0.599 -3.046 -0.698 1.00 0.00 H new ATOM 0 HG12 VAL A 41 1.353 -4.613 -1.078 1.00 0.00 H new ATOM 0 HG13 VAL A 41 1.555 -3.896 0.539 1.00 0.00 H new ATOM 0 HG21 VAL A 41 1.987 -1.014 -0.477 1.00 0.00 H new ATOM 0 HG22 VAL A 41 3.000 -1.781 0.770 1.00 0.00 H new ATOM 0 HG23 VAL A 41 3.751 -1.102 -0.694 1.00 0.00 H new ATOM 639 N VAL A 42 3.549 -5.176 -2.745 1.00 0.00 N ATOM 640 CA VAL A 42 3.333 -6.404 -3.500 1.00 0.00 C ATOM 641 C VAL A 42 4.426 -7.426 -3.211 1.00 0.00 C ATOM 642 O VAL A 42 4.163 -8.494 -2.657 1.00 0.00 O ATOM 643 CB VAL A 42 3.290 -6.131 -5.016 1.00 0.00 C ATOM 644 CG1 VAL A 42 3.434 -7.428 -5.797 1.00 0.00 C ATOM 645 CG2 VAL A 42 2.001 -5.414 -5.391 1.00 0.00 C ATOM 0 H VAL A 42 3.527 -4.326 -3.308 1.00 0.00 H new ATOM 0 HA VAL A 42 2.370 -6.805 -3.183 1.00 0.00 H new ATOM 0 HB VAL A 42 4.128 -5.484 -5.275 1.00 0.00 H new ATOM 0 HG11 VAL A 42 3.401 -7.215 -6.865 1.00 0.00 H new ATOM 0 HG12 VAL A 42 4.386 -7.898 -5.550 1.00 0.00 H new ATOM 0 HG13 VAL A 42 2.618 -8.102 -5.536 1.00 0.00 H new ATOM 0 HG21 VAL A 42 1.987 -5.229 -6.465 1.00 0.00 H new ATOM 0 HG22 VAL A 42 1.147 -6.034 -5.118 1.00 0.00 H new ATOM 0 HG23 VAL A 42 1.945 -4.465 -4.858 1.00 0.00 H new ATOM 655 N THR A 43 5.657 -7.092 -3.588 1.00 0.00 N ATOM 656 CA THR A 43 6.791 -7.981 -3.370 1.00 0.00 C ATOM 657 C THR A 43 6.696 -8.671 -2.014 1.00 0.00 C ATOM 658 O THR A 43 7.071 -9.834 -1.871 1.00 0.00 O ATOM 659 CB THR A 43 8.126 -7.218 -3.453 1.00 0.00 C ATOM 660 OG1 THR A 43 8.284 -6.647 -4.756 1.00 0.00 O ATOM 661 CG2 THR A 43 9.297 -8.142 -3.153 1.00 0.00 C ATOM 0 H THR A 43 5.893 -6.212 -4.046 1.00 0.00 H new ATOM 0 HA THR A 43 6.761 -8.732 -4.159 1.00 0.00 H new ATOM 0 HB THR A 43 8.111 -6.423 -2.708 1.00 0.00 H new ATOM 0 HG1 THR A 43 7.731 -5.841 -4.829 1.00 0.00 H new ATOM 0 HG21 THR A 43 10.229 -7.581 -3.218 1.00 0.00 H new ATOM 0 HG22 THR A 43 9.189 -8.552 -2.149 1.00 0.00 H new ATOM 0 HG23 THR A 43 9.313 -8.956 -3.877 1.00 0.00 H new ATOM 669 N GLU A 44 6.191 -7.945 -1.020 1.00 0.00 N ATOM 670 CA GLU A 44 6.048 -8.489 0.325 1.00 0.00 C ATOM 671 C GLU A 44 4.930 -9.527 0.376 1.00 0.00 C ATOM 672 O GLU A 44 5.147 -10.671 0.777 1.00 0.00 O ATOM 673 CB GLU A 44 5.763 -7.367 1.325 1.00 0.00 C ATOM 674 CG GLU A 44 6.139 -7.716 2.755 1.00 0.00 C ATOM 675 CD GLU A 44 7.569 -8.207 2.879 1.00 0.00 C ATOM 676 OE1 GLU A 44 8.479 -7.361 2.998 1.00 0.00 O ATOM 677 OE2 GLU A 44 7.776 -9.438 2.858 1.00 0.00 O ATOM 0 H GLU A 44 5.875 -6.981 -1.121 1.00 0.00 H new ATOM 0 HA GLU A 44 6.985 -8.976 0.594 1.00 0.00 H new ATOM 0 HB2 GLU A 44 6.310 -6.474 1.022 1.00 0.00 H new ATOM 0 HB3 GLU A 44 4.702 -7.119 1.287 1.00 0.00 H new ATOM 0 HG2 GLU A 44 6.004 -6.838 3.387 1.00 0.00 H new ATOM 0 HG3 GLU A 44 5.461 -8.484 3.128 1.00 0.00 H new ATOM 684 N LEU A 45 3.733 -9.118 -0.031 1.00 0.00 N ATOM 685 CA LEU A 45 2.579 -10.011 -0.032 1.00 0.00 C ATOM 686 C LEU A 45 2.969 -11.404 -0.518 1.00 0.00 C ATOM 687 O LEU A 45 2.762 -12.397 0.181 1.00 0.00 O ATOM 688 CB LEU A 45 1.470 -9.442 -0.918 1.00 0.00 C ATOM 689 CG LEU A 45 0.633 -8.317 -0.306 1.00 0.00 C ATOM 690 CD1 LEU A 45 -0.093 -7.540 -1.393 1.00 0.00 C ATOM 691 CD2 LEU A 45 -0.358 -8.879 0.703 1.00 0.00 C ATOM 0 H LEU A 45 3.536 -8.174 -0.364 1.00 0.00 H new ATOM 0 HA LEU A 45 2.213 -10.092 0.991 1.00 0.00 H new ATOM 0 HB2 LEU A 45 1.922 -9.072 -1.839 1.00 0.00 H new ATOM 0 HB3 LEU A 45 0.801 -10.256 -1.196 1.00 0.00 H new ATOM 0 HG LEU A 45 1.303 -7.633 0.215 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -0.683 -6.744 -0.939 1.00 0.00 H new ATOM 0 HD12 LEU A 45 0.635 -7.106 -2.078 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -0.752 -8.212 -1.942 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -0.945 -8.065 1.129 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -1.023 -9.585 0.205 1.00 0.00 H new ATOM 0 HD23 LEU A 45 0.184 -9.390 1.499 1.00 0.00 H new ATOM 703 N LEU A 46 3.535 -11.469 -1.717 1.00 0.00 N ATOM 704 CA LEU A 46 3.956 -12.740 -2.296 1.00 0.00 C ATOM 705 C LEU A 46 4.877 -13.494 -1.342 1.00 0.00 C ATOM 706 O LEU A 46 4.790 -14.716 -1.217 1.00 0.00 O ATOM 707 CB LEU A 46 4.667 -12.505 -3.630 1.00 0.00 C ATOM 708 CG LEU A 46 3.770 -12.449 -4.868 1.00 0.00 C ATOM 709 CD1 LEU A 46 3.046 -11.113 -4.942 1.00 0.00 C ATOM 710 CD2 LEU A 46 4.587 -12.685 -6.129 1.00 0.00 C ATOM 0 H LEU A 46 3.713 -10.657 -2.308 1.00 0.00 H new ATOM 0 HA LEU A 46 3.066 -13.345 -2.468 1.00 0.00 H new ATOM 0 HB2 LEU A 46 5.220 -11.568 -3.564 1.00 0.00 H new ATOM 0 HB3 LEU A 46 5.400 -13.299 -3.773 1.00 0.00 H new ATOM 0 HG LEU A 46 3.024 -13.240 -4.789 1.00 0.00 H new ATOM 0 HD11 LEU A 46 2.413 -11.091 -5.829 1.00 0.00 H new ATOM 0 HD12 LEU A 46 2.430 -10.983 -4.052 1.00 0.00 H new ATOM 0 HD13 LEU A 46 3.776 -10.306 -4.998 1.00 0.00 H new ATOM 0 HD21 LEU A 46 3.933 -12.642 -7.000 1.00 0.00 H new ATOM 0 HD22 LEU A 46 5.355 -11.917 -6.214 1.00 0.00 H new ATOM 0 HD23 LEU A 46 5.059 -13.666 -6.078 1.00 0.00 H new ATOM 722 N GLN A 47 5.757 -12.758 -0.671 1.00 0.00 N ATOM 723 CA GLN A 47 6.692 -13.358 0.272 1.00 0.00 C ATOM 724 C GLN A 47 5.958 -13.918 1.486 1.00 0.00 C ATOM 725 O GLN A 47 6.139 -15.079 1.853 1.00 0.00 O ATOM 726 CB GLN A 47 7.729 -12.326 0.720 1.00 0.00 C ATOM 727 CG GLN A 47 8.866 -12.137 -0.271 1.00 0.00 C ATOM 728 CD GLN A 47 9.894 -11.129 0.206 1.00 0.00 C ATOM 729 OE1 GLN A 47 9.552 -10.005 0.577 1.00 0.00 O ATOM 730 NE2 GLN A 47 11.161 -11.526 0.197 1.00 0.00 N ATOM 0 H GLN A 47 5.842 -11.746 -0.763 1.00 0.00 H new ATOM 0 HA GLN A 47 7.201 -14.180 -0.233 1.00 0.00 H new ATOM 0 HB2 GLN A 47 7.232 -11.369 0.877 1.00 0.00 H new ATOM 0 HB3 GLN A 47 8.143 -12.632 1.681 1.00 0.00 H new ATOM 0 HG2 GLN A 47 9.355 -13.095 -0.444 1.00 0.00 H new ATOM 0 HG3 GLN A 47 8.459 -11.810 -1.228 1.00 0.00 H new ATOM 0 HE21 GLN A 47 11.399 -12.466 -0.119 1.00 0.00 H new ATOM 0 HE22 GLN A 47 11.897 -10.891 0.506 1.00 0.00 H new