USER MOD reduce.3.24.130724 H: found=0, std=0, add=302, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 302 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 7 SER OG : rot 1:sc= 1.13 USER MOD Set 1.2: A 32 ASN : amide:sc= -2.17! C(o=-1!,f=-9.5!) USER MOD Single : A 1 LEU N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 LYS NZ :NH3+ -168:sc= -0.0536 (180deg=-0.2) USER MOD Single : A 33 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 36 LYS NZ :NH3+ -141:sc= 0 (180deg=-0.0182) USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 1 -13.668 6.870 -1.422 1.00 0.00 N ATOM 2 CA LEU A 1 -12.449 6.355 -2.119 1.00 0.00 C ATOM 3 C LEU A 1 -11.245 7.261 -1.826 1.00 0.00 C ATOM 4 O LEU A 1 -11.265 8.443 -2.115 1.00 0.00 O ATOM 5 CB LEU A 1 -12.800 6.385 -3.612 1.00 0.00 C ATOM 6 CG LEU A 1 -12.920 4.954 -4.145 1.00 0.00 C ATOM 7 CD1 LEU A 1 -14.085 4.240 -3.454 1.00 0.00 C ATOM 8 CD2 LEU A 1 -13.178 4.993 -5.653 1.00 0.00 C ATOM 0 H1 LEU A 1 -14.475 6.248 -1.629 1.00 0.00 H new ATOM 0 H2 LEU A 1 -13.499 6.889 -0.396 1.00 0.00 H new ATOM 0 H3 LEU A 1 -13.878 7.832 -1.756 1.00 0.00 H new ATOM 0 HA LEU A 1 -12.177 5.353 -1.787 1.00 0.00 H new ATOM 0 HB2 LEU A 1 -13.738 6.919 -3.764 1.00 0.00 H new ATOM 0 HB3 LEU A 1 -12.032 6.926 -4.165 1.00 0.00 H new ATOM 0 HG LEU A 1 -11.993 4.417 -3.942 1.00 0.00 H new ATOM 0 HD11 LEU A 1 -14.166 3.223 -3.836 1.00 0.00 H new ATOM 0 HD12 LEU A 1 -13.907 4.211 -2.379 1.00 0.00 H new ATOM 0 HD13 LEU A 1 -15.012 4.778 -3.654 1.00 0.00 H new ATOM 0 HD21 LEU A 1 -13.264 3.975 -6.034 1.00 0.00 H new ATOM 0 HD22 LEU A 1 -14.104 5.533 -5.850 1.00 0.00 H new ATOM 0 HD23 LEU A 1 -12.350 5.498 -6.151 1.00 0.00 H new ATOM 22 N PHE A 2 -10.198 6.715 -1.253 1.00 0.00 N ATOM 23 CA PHE A 2 -8.988 7.544 -0.937 1.00 0.00 C ATOM 24 C PHE A 2 -7.724 6.671 -0.904 1.00 0.00 C ATOM 25 O PHE A 2 -7.800 5.459 -0.851 1.00 0.00 O ATOM 26 CB PHE A 2 -9.264 8.165 0.443 1.00 0.00 C ATOM 27 CG PHE A 2 -9.381 7.088 1.503 1.00 0.00 C ATOM 28 CD1 PHE A 2 -10.580 6.377 1.655 1.00 0.00 C ATOM 29 CD2 PHE A 2 -8.295 6.809 2.341 1.00 0.00 C ATOM 30 CE1 PHE A 2 -10.689 5.389 2.641 1.00 0.00 C ATOM 31 CE2 PHE A 2 -8.405 5.820 3.326 1.00 0.00 C ATOM 32 CZ PHE A 2 -9.602 5.111 3.476 1.00 0.00 C ATOM 0 H PHE A 2 -10.128 5.732 -0.990 1.00 0.00 H new ATOM 0 HA PHE A 2 -8.814 8.310 -1.693 1.00 0.00 H new ATOM 0 HB2 PHE A 2 -8.460 8.853 0.705 1.00 0.00 H new ATOM 0 HB3 PHE A 2 -10.184 8.748 0.407 1.00 0.00 H new ATOM 0 HD1 PHE A 2 -11.420 6.592 1.011 1.00 0.00 H new ATOM 0 HD2 PHE A 2 -7.371 7.357 2.228 1.00 0.00 H new ATOM 0 HE1 PHE A 2 -11.613 4.841 2.757 1.00 0.00 H new ATOM 0 HE2 PHE A 2 -7.566 5.604 3.970 1.00 0.00 H new ATOM 0 HZ PHE A 2 -9.687 4.349 4.237 1.00 0.00 H new ATOM 42 N GLU A 3 -6.564 7.287 -0.934 1.00 0.00 N ATOM 43 CA GLU A 3 -5.281 6.506 -0.905 1.00 0.00 C ATOM 44 C GLU A 3 -5.223 5.614 0.343 1.00 0.00 C ATOM 45 O GLU A 3 -5.600 6.024 1.424 1.00 0.00 O ATOM 46 CB GLU A 3 -4.170 7.561 -0.857 1.00 0.00 C ATOM 47 CG GLU A 3 -2.989 7.114 -1.726 1.00 0.00 C ATOM 48 CD GLU A 3 -3.351 7.257 -3.209 1.00 0.00 C ATOM 49 OE1 GLU A 3 -3.710 8.352 -3.613 1.00 0.00 O ATOM 50 OE2 GLU A 3 -3.262 6.270 -3.916 1.00 0.00 O ATOM 0 H GLU A 3 -6.449 8.300 -0.977 1.00 0.00 H new ATOM 0 HA GLU A 3 -5.185 5.849 -1.769 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -4.551 8.519 -1.210 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -3.841 7.709 0.172 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -2.109 7.716 -1.497 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -2.733 6.078 -1.503 1.00 0.00 H new ATOM 57 N CYS A 4 -4.755 4.398 0.200 1.00 0.00 N ATOM 58 CA CYS A 4 -4.678 3.480 1.381 1.00 0.00 C ATOM 59 C CYS A 4 -3.455 3.809 2.242 1.00 0.00 C ATOM 60 O CYS A 4 -2.449 4.288 1.754 1.00 0.00 O ATOM 61 CB CYS A 4 -4.550 2.070 0.798 1.00 0.00 C ATOM 62 SG CYS A 4 -5.777 0.986 1.568 1.00 0.00 S ATOM 0 H CYS A 4 -4.424 4.002 -0.680 1.00 0.00 H new ATOM 0 HA CYS A 4 -5.555 3.578 2.021 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -4.699 2.096 -0.282 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -3.546 1.682 0.972 1.00 0.00 H new ATOM 67 N SER A 5 -3.542 3.550 3.523 1.00 0.00 N ATOM 68 CA SER A 5 -2.393 3.837 4.435 1.00 0.00 C ATOM 69 C SER A 5 -1.521 2.587 4.596 1.00 0.00 C ATOM 70 O SER A 5 -0.307 2.665 4.586 1.00 0.00 O ATOM 71 CB SER A 5 -3.033 4.220 5.771 1.00 0.00 C ATOM 72 OG SER A 5 -2.015 4.586 6.694 1.00 0.00 O ATOM 0 H SER A 5 -4.363 3.150 3.978 1.00 0.00 H new ATOM 0 HA SER A 5 -1.748 4.627 4.051 1.00 0.00 H new ATOM 0 HB2 SER A 5 -3.727 5.049 5.630 1.00 0.00 H new ATOM 0 HB3 SER A 5 -3.611 3.383 6.163 1.00 0.00 H new ATOM 0 HG SER A 5 -2.423 4.833 7.550 1.00 0.00 H new ATOM 78 N PHE A 6 -2.133 1.438 4.748 1.00 0.00 N ATOM 79 CA PHE A 6 -1.345 0.178 4.915 1.00 0.00 C ATOM 80 C PHE A 6 -1.218 -0.558 3.576 1.00 0.00 C ATOM 81 O PHE A 6 -0.162 -1.056 3.237 1.00 0.00 O ATOM 82 CB PHE A 6 -2.138 -0.660 5.922 1.00 0.00 C ATOM 83 CG PHE A 6 -1.873 -0.147 7.318 1.00 0.00 C ATOM 84 CD1 PHE A 6 -2.656 0.888 7.845 1.00 0.00 C ATOM 85 CD2 PHE A 6 -0.844 -0.705 8.084 1.00 0.00 C ATOM 86 CE1 PHE A 6 -2.408 1.365 9.137 1.00 0.00 C ATOM 87 CE2 PHE A 6 -0.595 -0.229 9.376 1.00 0.00 C ATOM 88 CZ PHE A 6 -1.377 0.806 9.903 1.00 0.00 C ATOM 0 H PHE A 6 -3.146 1.319 4.764 1.00 0.00 H new ATOM 0 HA PHE A 6 -0.330 0.373 5.261 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -3.203 -0.606 5.698 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -1.850 -1.708 5.847 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -3.451 1.318 7.254 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -0.241 -1.504 7.678 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -3.011 2.164 9.543 1.00 0.00 H new ATOM 0 HE2 PHE A 6 0.200 -0.660 9.967 1.00 0.00 H new ATOM 0 HZ PHE A 6 -1.185 1.173 10.900 1.00 0.00 H new ATOM 98 N SER A 7 -2.285 -0.633 2.815 1.00 0.00 N ATOM 99 CA SER A 7 -2.220 -1.342 1.499 1.00 0.00 C ATOM 100 C SER A 7 -1.355 -0.550 0.509 1.00 0.00 C ATOM 101 O SER A 7 -1.706 0.541 0.099 1.00 0.00 O ATOM 102 CB SER A 7 -3.668 -1.422 1.010 1.00 0.00 C ATOM 103 OG SER A 7 -3.890 -2.688 0.406 1.00 0.00 O ATOM 0 H SER A 7 -3.195 -0.235 3.048 1.00 0.00 H new ATOM 0 HA SER A 7 -1.771 -2.331 1.589 1.00 0.00 H new ATOM 0 HB2 SER A 7 -4.354 -1.279 1.845 1.00 0.00 H new ATOM 0 HB3 SER A 7 -3.867 -0.625 0.294 1.00 0.00 H new ATOM 0 HG SER A 7 -3.068 -3.220 0.449 1.00 0.00 H new ATOM 109 N CYS A 8 -0.227 -1.097 0.125 1.00 0.00 N ATOM 110 CA CYS A 8 0.670 -0.387 -0.840 1.00 0.00 C ATOM 111 C CYS A 8 0.499 -0.969 -2.251 1.00 0.00 C ATOM 112 O CYS A 8 0.507 -0.247 -3.230 1.00 0.00 O ATOM 113 CB CYS A 8 2.090 -0.631 -0.313 1.00 0.00 C ATOM 114 SG CYS A 8 3.300 -0.310 -1.623 1.00 0.00 S ATOM 0 H CYS A 8 0.112 -2.006 0.439 1.00 0.00 H new ATOM 0 HA CYS A 8 0.444 0.677 -0.913 1.00 0.00 H new ATOM 0 HB2 CYS A 8 2.286 0.017 0.541 1.00 0.00 H new ATOM 0 HB3 CYS A 8 2.185 -1.659 0.038 1.00 0.00 H new ATOM 119 N GLU A 9 0.347 -2.268 -2.361 1.00 0.00 N ATOM 120 CA GLU A 9 0.176 -2.899 -3.708 1.00 0.00 C ATOM 121 C GLU A 9 -1.308 -3.158 -3.995 1.00 0.00 C ATOM 122 O GLU A 9 -1.789 -2.897 -5.082 1.00 0.00 O ATOM 123 CB GLU A 9 0.952 -4.218 -3.630 1.00 0.00 C ATOM 124 CG GLU A 9 1.091 -4.823 -5.031 1.00 0.00 C ATOM 125 CD GLU A 9 2.394 -4.336 -5.670 1.00 0.00 C ATOM 126 OE1 GLU A 9 3.429 -4.911 -5.371 1.00 0.00 O ATOM 127 OE2 GLU A 9 2.335 -3.395 -6.444 1.00 0.00 O ATOM 0 H GLU A 9 0.334 -2.918 -1.575 1.00 0.00 H new ATOM 0 HA GLU A 9 0.541 -2.259 -4.511 1.00 0.00 H new ATOM 0 HB2 GLU A 9 1.938 -4.045 -3.199 1.00 0.00 H new ATOM 0 HB3 GLU A 9 0.435 -4.916 -2.972 1.00 0.00 H new ATOM 0 HG2 GLU A 9 1.088 -5.911 -4.971 1.00 0.00 H new ATOM 0 HG3 GLU A 9 0.241 -4.535 -5.649 1.00 0.00 H new ATOM 134 N ILE A 10 -2.034 -3.669 -3.030 1.00 0.00 N ATOM 135 CA ILE A 10 -3.490 -3.945 -3.247 1.00 0.00 C ATOM 136 C ILE A 10 -4.317 -2.693 -2.920 1.00 0.00 C ATOM 137 O ILE A 10 -3.872 -1.814 -2.205 1.00 0.00 O ATOM 138 CB ILE A 10 -3.841 -5.089 -2.283 1.00 0.00 C ATOM 139 CG1 ILE A 10 -2.929 -6.294 -2.551 1.00 0.00 C ATOM 140 CG2 ILE A 10 -5.300 -5.508 -2.494 1.00 0.00 C ATOM 141 CD1 ILE A 10 -2.988 -7.254 -1.359 1.00 0.00 C ATOM 0 H ILE A 10 -1.682 -3.907 -2.103 1.00 0.00 H new ATOM 0 HA ILE A 10 -3.705 -4.213 -4.281 1.00 0.00 H new ATOM 0 HB ILE A 10 -3.700 -4.746 -1.258 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -3.243 -6.806 -3.460 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -1.904 -5.959 -2.712 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -5.548 -6.319 -1.810 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -5.954 -4.658 -2.301 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -5.437 -5.845 -3.521 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -2.340 -8.110 -1.549 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -2.653 -6.738 -0.459 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -4.013 -7.598 -1.219 1.00 0.00 H new ATOM 153 N GLU A 11 -5.519 -2.609 -3.437 1.00 0.00 N ATOM 154 CA GLU A 11 -6.382 -1.418 -3.157 1.00 0.00 C ATOM 155 C GLU A 11 -7.438 -1.762 -2.092 1.00 0.00 C ATOM 156 O GLU A 11 -8.568 -1.311 -2.157 1.00 0.00 O ATOM 157 CB GLU A 11 -7.049 -1.088 -4.497 1.00 0.00 C ATOM 158 CG GLU A 11 -6.079 -0.287 -5.370 1.00 0.00 C ATOM 159 CD GLU A 11 -6.845 0.364 -6.525 1.00 0.00 C ATOM 160 OE1 GLU A 11 -7.033 -0.297 -7.533 1.00 0.00 O ATOM 161 OE2 GLU A 11 -7.229 1.513 -6.384 1.00 0.00 O ATOM 0 H GLU A 11 -5.940 -3.314 -4.041 1.00 0.00 H new ATOM 0 HA GLU A 11 -5.810 -0.575 -2.770 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -7.339 -2.007 -5.007 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -7.961 -0.515 -4.329 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -5.583 0.478 -4.772 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -5.300 -0.942 -5.760 1.00 0.00 H new ATOM 168 N LYS A 12 -7.075 -2.554 -1.109 1.00 0.00 N ATOM 169 CA LYS A 12 -8.049 -2.927 -0.038 1.00 0.00 C ATOM 170 C LYS A 12 -7.413 -2.741 1.344 1.00 0.00 C ATOM 171 O LYS A 12 -6.397 -3.334 1.652 1.00 0.00 O ATOM 172 CB LYS A 12 -8.369 -4.404 -0.285 1.00 0.00 C ATOM 173 CG LYS A 12 -9.588 -4.523 -1.204 1.00 0.00 C ATOM 174 CD LYS A 12 -10.370 -5.793 -0.857 1.00 0.00 C ATOM 175 CE LYS A 12 -11.835 -5.625 -1.274 1.00 0.00 C ATOM 176 NZ LYS A 12 -12.232 -6.942 -1.851 1.00 0.00 N ATOM 0 H LYS A 12 -6.144 -2.957 -1.004 1.00 0.00 H new ATOM 0 HA LYS A 12 -8.945 -2.307 -0.063 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -7.511 -4.901 -0.738 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -8.565 -4.907 0.662 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -10.228 -3.648 -1.092 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -9.269 -4.553 -2.246 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -9.933 -6.652 -1.366 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -10.306 -5.990 0.213 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -12.460 -5.365 -0.420 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -11.947 -4.825 -2.006 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -13.225 -6.901 -2.158 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -11.625 -7.160 -2.667 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -12.123 -7.684 -1.130 1.00 0.00 H new ATOM 190 N GLU A 13 -8.007 -1.924 2.179 1.00 0.00 N ATOM 191 CA GLU A 13 -7.439 -1.701 3.548 1.00 0.00 C ATOM 192 C GLU A 13 -7.944 -2.774 4.524 1.00 0.00 C ATOM 193 O GLU A 13 -7.311 -3.055 5.525 1.00 0.00 O ATOM 194 CB GLU A 13 -7.939 -0.316 3.969 1.00 0.00 C ATOM 195 CG GLU A 13 -6.864 0.390 4.802 1.00 0.00 C ATOM 196 CD GLU A 13 -7.498 0.965 6.071 1.00 0.00 C ATOM 197 OE1 GLU A 13 -7.608 0.230 7.040 1.00 0.00 O ATOM 198 OE2 GLU A 13 -7.864 2.129 6.053 1.00 0.00 O ATOM 0 H GLU A 13 -8.859 -1.402 1.974 1.00 0.00 H new ATOM 0 HA GLU A 13 -6.351 -1.761 3.551 1.00 0.00 H new ATOM 0 HB2 GLU A 13 -8.178 0.278 3.087 1.00 0.00 H new ATOM 0 HB3 GLU A 13 -8.858 -0.411 4.548 1.00 0.00 H new ATOM 0 HG2 GLU A 13 -6.072 -0.312 5.064 1.00 0.00 H new ATOM 0 HG3 GLU A 13 -6.403 1.188 4.219 1.00 0.00 H new ATOM 205 N GLY A 14 -9.079 -3.370 4.243 1.00 0.00 N ATOM 206 CA GLY A 14 -9.628 -4.418 5.152 1.00 0.00 C ATOM 207 C GLY A 14 -11.109 -4.138 5.407 1.00 0.00 C ATOM 208 O GLY A 14 -11.956 -4.980 5.178 1.00 0.00 O ATOM 0 H GLY A 14 -9.648 -3.173 3.420 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -9.504 -5.405 4.706 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -9.079 -4.423 6.094 1.00 0.00 H new ATOM 212 N ASP A 15 -11.424 -2.954 5.872 1.00 0.00 N ATOM 213 CA ASP A 15 -12.852 -2.603 6.138 1.00 0.00 C ATOM 214 C ASP A 15 -13.394 -1.680 5.038 1.00 0.00 C ATOM 215 O ASP A 15 -14.586 -1.641 4.791 1.00 0.00 O ATOM 216 CB ASP A 15 -12.840 -1.882 7.488 1.00 0.00 C ATOM 217 CG ASP A 15 -14.022 -2.360 8.334 1.00 0.00 C ATOM 218 OD1 ASP A 15 -15.088 -1.779 8.208 1.00 0.00 O ATOM 219 OD2 ASP A 15 -13.842 -3.300 9.092 1.00 0.00 O ATOM 0 H ASP A 15 -10.752 -2.215 6.079 1.00 0.00 H new ATOM 0 HA ASP A 15 -13.494 -3.484 6.151 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -11.903 -2.079 8.009 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -12.900 -0.804 7.337 1.00 0.00 H new ATOM 224 N LYS A 16 -12.535 -0.937 4.377 1.00 0.00 N ATOM 225 CA LYS A 16 -13.012 -0.020 3.296 1.00 0.00 C ATOM 226 C LYS A 16 -12.074 -0.076 2.082 1.00 0.00 C ATOM 227 O LYS A 16 -10.892 -0.334 2.222 1.00 0.00 O ATOM 228 CB LYS A 16 -12.993 1.378 3.920 1.00 0.00 C ATOM 229 CG LYS A 16 -14.427 1.820 4.223 1.00 0.00 C ATOM 230 CD LYS A 16 -14.588 3.305 3.891 1.00 0.00 C ATOM 231 CE LYS A 16 -15.927 3.807 4.440 1.00 0.00 C ATOM 232 NZ LYS A 16 -15.687 5.229 4.816 1.00 0.00 N ATOM 0 H LYS A 16 -11.528 -0.928 4.540 1.00 0.00 H new ATOM 0 HA LYS A 16 -14.004 -0.297 2.939 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -12.402 1.371 4.836 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -12.519 2.085 3.240 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -15.132 1.228 3.639 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -14.658 1.645 5.274 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -13.767 3.877 4.324 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -14.546 3.454 2.812 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -16.715 3.725 3.691 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -16.244 3.220 5.302 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -16.562 5.639 5.200 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -14.937 5.276 5.535 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -15.394 5.766 3.975 1.00 0.00 H new ATOM 246 N PRO A 17 -12.638 0.178 0.921 1.00 0.00 N ATOM 247 CA PRO A 17 -11.844 0.164 -0.335 1.00 0.00 C ATOM 248 C PRO A 17 -10.976 1.425 -0.425 1.00 0.00 C ATOM 249 O PRO A 17 -11.360 2.486 0.034 1.00 0.00 O ATOM 250 CB PRO A 17 -12.906 0.159 -1.431 1.00 0.00 C ATOM 251 CG PRO A 17 -14.115 0.780 -0.807 1.00 0.00 C ATOM 252 CD PRO A 17 -14.051 0.498 0.673 1.00 0.00 C ATOM 0 HA PRO A 17 -11.164 -0.685 -0.405 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -12.576 0.726 -2.301 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -13.115 -0.855 -1.772 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -14.135 1.854 -0.993 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -15.026 0.365 -1.238 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -14.372 1.361 1.257 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -14.701 -0.332 0.948 1.00 0.00 H new ATOM 260 N CYS A 18 -9.810 1.319 -1.009 1.00 0.00 N ATOM 261 CA CYS A 18 -8.917 2.513 -1.125 1.00 0.00 C ATOM 262 C CYS A 18 -8.111 2.465 -2.430 1.00 0.00 C ATOM 263 O CYS A 18 -8.299 1.592 -3.256 1.00 0.00 O ATOM 264 CB CYS A 18 -7.984 2.435 0.089 1.00 0.00 C ATOM 265 SG CYS A 18 -7.218 0.796 0.166 1.00 0.00 S ATOM 0 H CYS A 18 -9.437 0.459 -1.410 1.00 0.00 H new ATOM 0 HA CYS A 18 -9.484 3.444 -1.145 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -7.214 3.204 0.018 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -8.545 2.628 1.004 1.00 0.00 H new ATOM 270 N LYS A 19 -7.216 3.405 -2.615 1.00 0.00 N ATOM 271 CA LYS A 19 -6.390 3.433 -3.859 1.00 0.00 C ATOM 272 C LYS A 19 -4.995 2.848 -3.587 1.00 0.00 C ATOM 273 O LYS A 19 -4.644 2.557 -2.459 1.00 0.00 O ATOM 274 CB LYS A 19 -6.298 4.916 -4.231 1.00 0.00 C ATOM 275 CG LYS A 19 -6.213 5.064 -5.753 1.00 0.00 C ATOM 276 CD LYS A 19 -7.442 5.819 -6.267 1.00 0.00 C ATOM 277 CE LYS A 19 -7.003 7.133 -6.922 1.00 0.00 C ATOM 278 NZ LYS A 19 -8.160 8.058 -6.755 1.00 0.00 N ATOM 0 H LYS A 19 -7.023 4.157 -1.954 1.00 0.00 H new ATOM 0 HA LYS A 19 -6.824 2.837 -4.662 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -7.169 5.450 -3.852 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -5.421 5.364 -3.763 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -5.304 5.600 -6.026 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -6.156 4.081 -6.221 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -7.983 5.205 -6.987 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -8.127 6.023 -5.444 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -6.108 7.531 -6.444 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -6.764 6.987 -7.975 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -7.932 8.979 -7.180 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -8.996 7.657 -7.226 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -8.360 8.184 -5.742 1.00 0.00 H new ATOM 292 N LYS A 20 -4.200 2.674 -4.615 1.00 0.00 N ATOM 293 CA LYS A 20 -2.830 2.104 -4.422 1.00 0.00 C ATOM 294 C LYS A 20 -1.878 3.186 -3.901 1.00 0.00 C ATOM 295 O LYS A 20 -1.679 4.205 -4.534 1.00 0.00 O ATOM 296 CB LYS A 20 -2.396 1.629 -5.814 1.00 0.00 C ATOM 297 CG LYS A 20 -0.951 1.128 -5.761 1.00 0.00 C ATOM 298 CD LYS A 20 -0.616 0.384 -7.056 1.00 0.00 C ATOM 299 CE LYS A 20 -0.166 1.387 -8.123 1.00 0.00 C ATOM 300 NZ LYS A 20 -0.094 0.604 -9.390 1.00 0.00 N ATOM 0 H LYS A 20 -4.441 2.902 -5.580 1.00 0.00 H new ATOM 0 HA LYS A 20 -2.818 1.292 -3.694 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -3.055 0.832 -6.159 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -2.482 2.446 -6.531 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -0.269 1.968 -5.626 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -0.816 0.467 -4.905 1.00 0.00 H new ATOM 0 HD2 LYS A 20 0.172 -0.347 -6.874 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -1.488 -0.168 -7.406 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -0.872 2.213 -8.210 1.00 0.00 H new ATOM 0 HE3 LYS A 20 0.802 1.821 -7.872 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 0.208 1.227 -10.166 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 0.591 -0.171 -9.281 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -1.031 0.209 -9.608 1.00 0.00 H new ATOM 314 N LYS A 21 -1.289 2.967 -2.751 1.00 0.00 N ATOM 315 CA LYS A 21 -0.349 3.980 -2.182 1.00 0.00 C ATOM 316 C LYS A 21 1.054 3.787 -2.767 1.00 0.00 C ATOM 317 O LYS A 21 1.600 2.699 -2.744 1.00 0.00 O ATOM 318 CB LYS A 21 -0.347 3.726 -0.671 1.00 0.00 C ATOM 319 CG LYS A 21 0.489 4.802 0.031 1.00 0.00 C ATOM 320 CD LYS A 21 0.648 4.448 1.513 1.00 0.00 C ATOM 321 CE LYS A 21 2.035 4.879 2.003 1.00 0.00 C ATOM 322 NZ LYS A 21 1.914 6.338 2.293 1.00 0.00 N ATOM 0 H LYS A 21 -1.419 2.130 -2.182 1.00 0.00 H new ATOM 0 HA LYS A 21 -0.652 5.000 -2.417 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -1.368 3.738 -0.289 1.00 0.00 H new ATOM 0 HB3 LYS A 21 0.062 2.738 -0.459 1.00 0.00 H new ATOM 0 HG2 LYS A 21 1.468 4.881 -0.441 1.00 0.00 H new ATOM 0 HG3 LYS A 21 0.007 5.774 -0.071 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -0.125 4.943 2.100 1.00 0.00 H new ATOM 0 HD3 LYS A 21 0.519 3.375 1.656 1.00 0.00 H new ATOM 0 HE2 LYS A 21 2.327 4.324 2.894 1.00 0.00 H new ATOM 0 HE3 LYS A 21 2.796 4.690 1.246 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 2.827 6.701 2.633 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 1.642 6.843 1.425 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 1.188 6.488 3.023 1.00 0.00 H new ATOM 336 N LYS A 22 1.640 4.835 -3.290 1.00 0.00 N ATOM 337 CA LYS A 22 3.011 4.718 -3.878 1.00 0.00 C ATOM 338 C LYS A 22 4.070 5.027 -2.811 1.00 0.00 C ATOM 339 O LYS A 22 3.986 6.018 -2.111 1.00 0.00 O ATOM 340 CB LYS A 22 3.058 5.758 -5.003 1.00 0.00 C ATOM 341 CG LYS A 22 2.089 5.354 -6.121 1.00 0.00 C ATOM 342 CD LYS A 22 2.880 4.831 -7.322 1.00 0.00 C ATOM 343 CE LYS A 22 2.254 5.356 -8.617 1.00 0.00 C ATOM 344 NZ LYS A 22 3.320 5.216 -9.649 1.00 0.00 N ATOM 0 H LYS A 22 1.228 5.767 -3.335 1.00 0.00 H new ATOM 0 HA LYS A 22 3.216 3.714 -4.249 1.00 0.00 H new ATOM 0 HB2 LYS A 22 2.791 6.741 -4.614 1.00 0.00 H new ATOM 0 HB3 LYS A 22 4.071 5.836 -5.397 1.00 0.00 H new ATOM 0 HG2 LYS A 22 1.404 4.586 -5.762 1.00 0.00 H new ATOM 0 HG3 LYS A 22 1.482 6.210 -6.417 1.00 0.00 H new ATOM 0 HD2 LYS A 22 3.920 5.151 -7.253 1.00 0.00 H new ATOM 0 HD3 LYS A 22 2.881 3.741 -7.323 1.00 0.00 H new ATOM 0 HE2 LYS A 22 1.367 4.783 -8.886 1.00 0.00 H new ATOM 0 HE3 LYS A 22 1.942 6.395 -8.511 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 2.964 5.556 -10.565 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 4.149 5.778 -9.370 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 3.592 4.216 -9.734 1.00 0.00 H new ATOM 358 N CYS A 23 5.064 4.181 -2.682 1.00 0.00 N ATOM 359 CA CYS A 23 6.131 4.415 -1.657 1.00 0.00 C ATOM 360 C CYS A 23 7.237 5.324 -2.216 1.00 0.00 C ATOM 361 O CYS A 23 7.095 5.914 -3.272 1.00 0.00 O ATOM 362 CB CYS A 23 6.683 3.023 -1.334 1.00 0.00 C ATOM 363 SG CYS A 23 5.876 2.385 0.156 1.00 0.00 S ATOM 0 H CYS A 23 5.183 3.337 -3.243 1.00 0.00 H new ATOM 0 HA CYS A 23 5.742 4.916 -0.771 1.00 0.00 H new ATOM 0 HB2 CYS A 23 6.510 2.348 -2.172 1.00 0.00 H new ATOM 0 HB3 CYS A 23 7.761 3.074 -1.183 1.00 0.00 H new ATOM 368 N LYS A 24 8.336 5.445 -1.506 1.00 0.00 N ATOM 369 CA LYS A 24 9.456 6.320 -1.981 1.00 0.00 C ATOM 370 C LYS A 24 10.264 5.623 -3.084 1.00 0.00 C ATOM 371 O LYS A 24 10.066 4.456 -3.374 1.00 0.00 O ATOM 372 CB LYS A 24 10.328 6.556 -0.744 1.00 0.00 C ATOM 373 CG LYS A 24 9.801 7.767 0.032 1.00 0.00 C ATOM 374 CD LYS A 24 10.565 7.904 1.353 1.00 0.00 C ATOM 375 CE LYS A 24 11.857 8.696 1.122 1.00 0.00 C ATOM 376 NZ LYS A 24 11.469 10.129 1.268 1.00 0.00 N ATOM 0 H LYS A 24 8.505 4.974 -0.617 1.00 0.00 H new ATOM 0 HA LYS A 24 9.088 7.253 -2.409 1.00 0.00 H new ATOM 0 HB2 LYS A 24 10.320 5.672 -0.107 1.00 0.00 H new ATOM 0 HB3 LYS A 24 11.363 6.725 -1.043 1.00 0.00 H new ATOM 0 HG2 LYS A 24 9.919 8.672 -0.563 1.00 0.00 H new ATOM 0 HG3 LYS A 24 8.735 7.651 0.227 1.00 0.00 H new ATOM 0 HD2 LYS A 24 9.944 8.410 2.093 1.00 0.00 H new ATOM 0 HD3 LYS A 24 10.798 6.917 1.753 1.00 0.00 H new ATOM 0 HE2 LYS A 24 12.623 8.420 1.847 1.00 0.00 H new ATOM 0 HE3 LYS A 24 12.268 8.498 0.132 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 12.304 10.731 1.123 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 10.744 10.366 0.561 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 11.088 10.290 2.222 1.00 0.00 H new ATOM 390 N GLY A 25 11.173 6.340 -3.703 1.00 0.00 N ATOM 391 CA GLY A 25 12.003 5.746 -4.794 1.00 0.00 C ATOM 392 C GLY A 25 12.839 4.583 -4.251 1.00 0.00 C ATOM 393 O GLY A 25 12.973 3.558 -4.894 1.00 0.00 O ATOM 0 H GLY A 25 11.375 7.318 -3.496 1.00 0.00 H new ATOM 0 HA2 GLY A 25 11.359 5.395 -5.600 1.00 0.00 H new ATOM 0 HA3 GLY A 25 12.658 6.507 -5.218 1.00 0.00 H new ATOM 397 N GLY A 26 13.404 4.732 -3.076 1.00 0.00 N ATOM 398 CA GLY A 26 14.233 3.632 -2.495 1.00 0.00 C ATOM 399 C GLY A 26 13.386 2.791 -1.535 1.00 0.00 C ATOM 400 O GLY A 26 13.821 2.455 -0.449 1.00 0.00 O ATOM 0 H GLY A 26 13.326 5.567 -2.496 1.00 0.00 H new ATOM 0 HA2 GLY A 26 14.627 3.002 -3.292 1.00 0.00 H new ATOM 0 HA3 GLY A 26 15.089 4.051 -1.966 1.00 0.00 H new ATOM 404 N TRP A 27 12.183 2.446 -1.930 1.00 0.00 N ATOM 405 CA TRP A 27 11.304 1.623 -1.046 1.00 0.00 C ATOM 406 C TRP A 27 10.554 0.576 -1.879 1.00 0.00 C ATOM 407 O TRP A 27 9.782 0.909 -2.760 1.00 0.00 O ATOM 408 CB TRP A 27 10.323 2.620 -0.422 1.00 0.00 C ATOM 409 CG TRP A 27 10.878 3.140 0.868 1.00 0.00 C ATOM 410 CD1 TRP A 27 11.775 4.147 0.981 1.00 0.00 C ATOM 411 CD2 TRP A 27 10.588 2.698 2.224 1.00 0.00 C ATOM 412 NE1 TRP A 27 12.049 4.354 2.320 1.00 0.00 N ATOM 413 CE2 TRP A 27 11.342 3.485 3.126 1.00 0.00 C ATOM 414 CE3 TRP A 27 9.749 1.701 2.754 1.00 0.00 C ATOM 415 CZ2 TRP A 27 11.267 3.289 4.506 1.00 0.00 C ATOM 416 CZ3 TRP A 27 9.672 1.501 4.141 1.00 0.00 C ATOM 417 CH2 TRP A 27 10.429 2.294 5.015 1.00 0.00 C ATOM 0 H TRP A 27 11.773 2.701 -2.829 1.00 0.00 H new ATOM 0 HA TRP A 27 11.868 1.081 -0.287 1.00 0.00 H new ATOM 0 HB2 TRP A 27 10.143 3.446 -1.110 1.00 0.00 H new ATOM 0 HB3 TRP A 27 9.362 2.137 -0.246 1.00 0.00 H new ATOM 0 HD1 TRP A 27 12.206 4.699 0.159 1.00 0.00 H new ATOM 0 HE1 TRP A 27 12.695 5.062 2.669 1.00 0.00 H new ATOM 0 HE3 TRP A 27 9.161 1.086 2.090 1.00 0.00 H new ATOM 0 HZ2 TRP A 27 11.852 3.902 5.175 1.00 0.00 H new ATOM 0 HZ3 TRP A 27 9.026 0.732 4.537 1.00 0.00 H new ATOM 0 HH2 TRP A 27 10.364 2.136 6.081 1.00 0.00 H new ATOM 428 N LYS A 28 10.777 -0.686 -1.607 1.00 0.00 N ATOM 429 CA LYS A 28 10.081 -1.763 -2.380 1.00 0.00 C ATOM 430 C LYS A 28 8.708 -2.056 -1.763 1.00 0.00 C ATOM 431 O LYS A 28 8.516 -1.931 -0.569 1.00 0.00 O ATOM 432 CB LYS A 28 10.995 -2.987 -2.269 1.00 0.00 C ATOM 433 CG LYS A 28 10.413 -4.144 -3.087 1.00 0.00 C ATOM 434 CD LYS A 28 11.296 -5.385 -2.917 1.00 0.00 C ATOM 435 CE LYS A 28 10.660 -6.341 -1.899 1.00 0.00 C ATOM 436 NZ LYS A 28 9.676 -7.148 -2.677 1.00 0.00 N ATOM 0 H LYS A 28 11.412 -1.018 -0.881 1.00 0.00 H new ATOM 0 HA LYS A 28 9.907 -1.479 -3.418 1.00 0.00 H new ATOM 0 HB2 LYS A 28 11.994 -2.741 -2.630 1.00 0.00 H new ATOM 0 HB3 LYS A 28 11.097 -3.283 -1.225 1.00 0.00 H new ATOM 0 HG2 LYS A 28 9.396 -4.360 -2.759 1.00 0.00 H new ATOM 0 HG3 LYS A 28 10.356 -3.867 -4.140 1.00 0.00 H new ATOM 0 HD2 LYS A 28 11.419 -5.889 -3.876 1.00 0.00 H new ATOM 0 HD3 LYS A 28 12.291 -5.091 -2.582 1.00 0.00 H new ATOM 0 HE2 LYS A 28 11.412 -6.979 -1.435 1.00 0.00 H new ATOM 0 HE3 LYS A 28 10.170 -5.791 -1.096 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 9.203 -7.824 -2.043 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 8.967 -6.516 -3.101 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 10.171 -7.668 -3.430 1.00 0.00 H new ATOM 450 N CYS A 29 7.755 -2.447 -2.572 1.00 0.00 N ATOM 451 CA CYS A 29 6.391 -2.752 -2.043 1.00 0.00 C ATOM 452 C CYS A 29 6.125 -4.262 -2.106 1.00 0.00 C ATOM 453 O CYS A 29 6.424 -4.912 -3.091 1.00 0.00 O ATOM 454 CB CYS A 29 5.431 -1.994 -2.964 1.00 0.00 C ATOM 455 SG CYS A 29 3.740 -2.148 -2.337 1.00 0.00 S ATOM 0 H CYS A 29 7.864 -2.568 -3.579 1.00 0.00 H new ATOM 0 HA CYS A 29 6.273 -2.454 -1.001 1.00 0.00 H new ATOM 0 HB2 CYS A 29 5.716 -0.943 -3.017 1.00 0.00 H new ATOM 0 HB3 CYS A 29 5.492 -2.392 -3.977 1.00 0.00 H new ATOM 460 N LYS A 30 5.561 -4.821 -1.062 1.00 0.00 N ATOM 461 CA LYS A 30 5.266 -6.290 -1.053 1.00 0.00 C ATOM 462 C LYS A 30 3.761 -6.520 -1.263 1.00 0.00 C ATOM 463 O LYS A 30 3.106 -5.757 -1.947 1.00 0.00 O ATOM 464 CB LYS A 30 5.715 -6.781 0.331 1.00 0.00 C ATOM 465 CG LYS A 30 7.204 -6.477 0.535 1.00 0.00 C ATOM 466 CD LYS A 30 7.965 -7.774 0.830 1.00 0.00 C ATOM 467 CE LYS A 30 7.526 -8.337 2.188 1.00 0.00 C ATOM 468 NZ LYS A 30 8.413 -7.681 3.190 1.00 0.00 N ATOM 0 H LYS A 30 5.292 -4.323 -0.214 1.00 0.00 H new ATOM 0 HA LYS A 30 5.781 -6.827 -1.850 1.00 0.00 H new ATOM 0 HB2 LYS A 30 5.126 -6.294 1.108 1.00 0.00 H new ATOM 0 HB3 LYS A 30 5.538 -7.853 0.421 1.00 0.00 H new ATOM 0 HG2 LYS A 30 7.612 -6.000 -0.356 1.00 0.00 H new ATOM 0 HG3 LYS A 30 7.331 -5.775 1.359 1.00 0.00 H new ATOM 0 HD2 LYS A 30 7.774 -8.505 0.044 1.00 0.00 H new ATOM 0 HD3 LYS A 30 9.038 -7.584 0.835 1.00 0.00 H new ATOM 0 HE2 LYS A 30 6.477 -8.115 2.386 1.00 0.00 H new ATOM 0 HE3 LYS A 30 7.633 -9.421 2.218 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 8.314 -8.160 4.108 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 9.401 -7.743 2.872 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 8.144 -6.682 3.290 1.00 0.00 H new ATOM 482 N PHE A 31 3.206 -7.564 -0.684 1.00 0.00 N ATOM 483 CA PHE A 31 1.740 -7.835 -0.858 1.00 0.00 C ATOM 484 C PHE A 31 0.920 -6.646 -0.339 1.00 0.00 C ATOM 485 O PHE A 31 0.074 -6.117 -1.035 1.00 0.00 O ATOM 486 CB PHE A 31 1.454 -9.096 -0.029 1.00 0.00 C ATOM 487 CG PHE A 31 2.297 -10.249 -0.533 1.00 0.00 C ATOM 488 CD1 PHE A 31 2.319 -10.562 -1.899 1.00 0.00 C ATOM 489 CD2 PHE A 31 3.060 -11.002 0.368 1.00 0.00 C ATOM 490 CE1 PHE A 31 3.103 -11.625 -2.361 1.00 0.00 C ATOM 491 CE2 PHE A 31 3.843 -12.066 -0.095 1.00 0.00 C ATOM 492 CZ PHE A 31 3.865 -12.377 -1.459 1.00 0.00 C ATOM 0 H PHE A 31 3.704 -8.237 -0.101 1.00 0.00 H new ATOM 0 HA PHE A 31 1.470 -7.976 -1.905 1.00 0.00 H new ATOM 0 HB2 PHE A 31 1.672 -8.907 1.022 1.00 0.00 H new ATOM 0 HB3 PHE A 31 0.397 -9.352 -0.094 1.00 0.00 H new ATOM 0 HD1 PHE A 31 1.731 -9.983 -2.595 1.00 0.00 H new ATOM 0 HD2 PHE A 31 3.044 -10.762 1.421 1.00 0.00 H new ATOM 0 HE1 PHE A 31 3.120 -11.865 -3.414 1.00 0.00 H new ATOM 0 HE2 PHE A 31 4.430 -12.647 0.601 1.00 0.00 H new ATOM 0 HZ PHE A 31 4.470 -13.197 -1.816 1.00 0.00 H new ATOM 502 N ASN A 32 1.178 -6.216 0.872 1.00 0.00 N ATOM 503 CA ASN A 32 0.430 -5.051 1.441 1.00 0.00 C ATOM 504 C ASN A 32 1.326 -4.273 2.417 1.00 0.00 C ATOM 505 O ASN A 32 0.862 -3.727 3.400 1.00 0.00 O ATOM 506 CB ASN A 32 -0.775 -5.662 2.169 1.00 0.00 C ATOM 507 CG ASN A 32 -2.066 -5.360 1.394 1.00 0.00 C ATOM 508 OD1 ASN A 32 -2.049 -4.661 0.400 1.00 0.00 O ATOM 509 ND2 ASN A 32 -3.196 -5.863 1.811 1.00 0.00 N ATOM 0 H ASN A 32 1.877 -6.623 1.493 1.00 0.00 H new ATOM 0 HA ASN A 32 0.116 -4.345 0.672 1.00 0.00 H new ATOM 0 HB2 ASN A 32 -0.643 -6.740 2.266 1.00 0.00 H new ATOM 0 HB3 ASN A 32 -0.844 -5.257 3.179 1.00 0.00 H new ATOM 0 HD21 ASN A 32 -4.059 -5.669 1.303 1.00 0.00 H new ATOM 0 HD22 ASN A 32 -3.216 -6.450 2.645 1.00 0.00 H new ATOM 516 N MET A 33 2.607 -4.217 2.142 1.00 0.00 N ATOM 517 CA MET A 33 3.549 -3.476 3.037 1.00 0.00 C ATOM 518 C MET A 33 4.661 -2.825 2.203 1.00 0.00 C ATOM 519 O MET A 33 4.678 -2.930 0.990 1.00 0.00 O ATOM 520 CB MET A 33 4.131 -4.541 3.972 1.00 0.00 C ATOM 521 CG MET A 33 3.513 -4.401 5.365 1.00 0.00 C ATOM 522 SD MET A 33 4.474 -3.215 6.338 1.00 0.00 S ATOM 523 CE MET A 33 3.165 -2.759 7.501 1.00 0.00 C ATOM 0 H MET A 33 3.042 -4.656 1.331 1.00 0.00 H new ATOM 0 HA MET A 33 3.055 -2.678 3.591 1.00 0.00 H new ATOM 0 HB2 MET A 33 3.932 -5.536 3.574 1.00 0.00 H new ATOM 0 HB3 MET A 33 5.214 -4.433 4.032 1.00 0.00 H new ATOM 0 HG2 MET A 33 2.479 -4.067 5.283 1.00 0.00 H new ATOM 0 HG3 MET A 33 3.496 -5.369 5.866 1.00 0.00 H new ATOM 0 HE1 MET A 33 3.546 -2.022 8.207 1.00 0.00 H new ATOM 0 HE2 MET A 33 2.323 -2.335 6.953 1.00 0.00 H new ATOM 0 HE3 MET A 33 2.836 -3.645 8.044 1.00 0.00 H new ATOM 533 N CYS A 34 5.589 -2.156 2.842 1.00 0.00 N ATOM 534 CA CYS A 34 6.699 -1.502 2.085 1.00 0.00 C ATOM 535 C CYS A 34 8.011 -1.603 2.871 1.00 0.00 C ATOM 536 O CYS A 34 8.062 -1.311 4.052 1.00 0.00 O ATOM 537 CB CYS A 34 6.268 -0.041 1.925 1.00 0.00 C ATOM 538 SG CYS A 34 6.363 0.425 0.178 1.00 0.00 S ATOM 0 H CYS A 34 5.625 -2.035 3.854 1.00 0.00 H new ATOM 0 HA CYS A 34 6.876 -1.977 1.120 1.00 0.00 H new ATOM 0 HB2 CYS A 34 5.251 0.092 2.294 1.00 0.00 H new ATOM 0 HB3 CYS A 34 6.911 0.607 2.521 1.00 0.00 H new ATOM 543 N VAL A 35 9.069 -2.019 2.220 1.00 0.00 N ATOM 544 CA VAL A 35 10.388 -2.148 2.914 1.00 0.00 C ATOM 545 C VAL A 35 11.445 -1.301 2.195 1.00 0.00 C ATOM 546 O VAL A 35 11.544 -1.320 0.983 1.00 0.00 O ATOM 547 CB VAL A 35 10.740 -3.639 2.828 1.00 0.00 C ATOM 548 CG1 VAL A 35 12.109 -3.884 3.469 1.00 0.00 C ATOM 549 CG2 VAL A 35 9.680 -4.460 3.570 1.00 0.00 C ATOM 0 H VAL A 35 9.076 -2.276 1.233 1.00 0.00 H new ATOM 0 HA VAL A 35 10.349 -1.800 3.946 1.00 0.00 H new ATOM 0 HB VAL A 35 10.770 -3.940 1.781 1.00 0.00 H new ATOM 0 HG11 VAL A 35 12.356 -4.944 3.406 1.00 0.00 H new ATOM 0 HG12 VAL A 35 12.866 -3.303 2.943 1.00 0.00 H new ATOM 0 HG13 VAL A 35 12.081 -3.580 4.515 1.00 0.00 H new ATOM 0 HG21 VAL A 35 9.931 -5.519 3.508 1.00 0.00 H new ATOM 0 HG22 VAL A 35 9.650 -4.155 4.616 1.00 0.00 H new ATOM 0 HG23 VAL A 35 8.704 -4.291 3.114 1.00 0.00 H new ATOM 559 N LYS A 36 12.239 -0.564 2.934 1.00 0.00 N ATOM 560 CA LYS A 36 13.295 0.282 2.296 1.00 0.00 C ATOM 561 C LYS A 36 14.419 -0.599 1.743 1.00 0.00 C ATOM 562 O LYS A 36 14.944 -1.456 2.433 1.00 0.00 O ATOM 563 CB LYS A 36 13.827 1.180 3.416 1.00 0.00 C ATOM 564 CG LYS A 36 14.720 2.272 2.820 1.00 0.00 C ATOM 565 CD LYS A 36 16.045 2.324 3.583 1.00 0.00 C ATOM 566 CE LYS A 36 16.540 3.773 3.654 1.00 0.00 C ATOM 567 NZ LYS A 36 15.797 4.385 4.794 1.00 0.00 N ATOM 0 H LYS A 36 12.201 -0.512 3.952 1.00 0.00 H new ATOM 0 HA LYS A 36 12.902 0.862 1.461 1.00 0.00 H new ATOM 0 HB2 LYS A 36 12.997 1.632 3.959 1.00 0.00 H new ATOM 0 HB3 LYS A 36 14.392 0.586 4.134 1.00 0.00 H new ATOM 0 HG2 LYS A 36 14.904 2.070 1.765 1.00 0.00 H new ATOM 0 HG3 LYS A 36 14.218 3.238 2.877 1.00 0.00 H new ATOM 0 HD2 LYS A 36 15.913 1.924 4.588 1.00 0.00 H new ATOM 0 HD3 LYS A 36 16.787 1.699 3.086 1.00 0.00 H new ATOM 0 HE2 LYS A 36 17.617 3.814 3.819 1.00 0.00 H new ATOM 0 HE3 LYS A 36 16.340 4.304 2.723 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 15.533 5.361 4.552 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 14.938 3.831 4.986 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 16.402 4.390 5.640 1.00 0.00 H new ATOM 581 N VAL A 37 14.795 -0.391 0.508 1.00 0.00 N ATOM 582 CA VAL A 37 15.893 -1.212 -0.095 1.00 0.00 C ATOM 583 C VAL A 37 17.270 -0.626 0.271 1.00 0.00 C ATOM 584 O VAL A 37 17.328 0.542 0.626 1.00 0.00 O ATOM 585 CB VAL A 37 15.648 -1.159 -1.613 1.00 0.00 C ATOM 586 CG1 VAL A 37 16.096 0.193 -2.185 1.00 0.00 C ATOM 587 CG2 VAL A 37 16.436 -2.284 -2.292 1.00 0.00 C ATOM 588 OXT VAL A 37 18.241 -1.360 0.194 1.00 0.00 O ATOM 0 H VAL A 37 14.391 0.311 -0.111 1.00 0.00 H new ATOM 0 HA VAL A 37 15.891 -2.238 0.274 1.00 0.00 H new ATOM 0 HB VAL A 37 14.582 -1.283 -1.802 1.00 0.00 H new ATOM 0 HG11 VAL A 37 15.915 0.211 -3.260 1.00 0.00 H new ATOM 0 HG12 VAL A 37 15.532 0.995 -1.708 1.00 0.00 H new ATOM 0 HG13 VAL A 37 17.160 0.334 -1.994 1.00 0.00 H new ATOM 0 HG21 VAL A 37 16.265 -2.250 -3.368 1.00 0.00 H new ATOM 0 HG22 VAL A 37 17.499 -2.157 -2.089 1.00 0.00 H new ATOM 0 HG23 VAL A 37 16.105 -3.247 -1.902 1.00 0.00 H new TER 598 VAL A 37