USER MOD reduce.3.24.130724 H: found=0, std=0, add=326, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 323 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 24 SER OG : rot 180:sc= 0 USER MOD Set 1.2: A 28 MET CE :methyl 178:sc= -1.43 (180deg=-1.48) USER MOD Set 2.1: A 21 ASN : amide:sc= 0.972 K(o=2.2,f=-2.7) USER MOD Set 2.2: A 23 TYR OH : rot -86:sc= 1.24 USER MOD Single : A 1 PHE N :NH3+ -131:sc= 0.716 (180deg=0.0144) USER MOD Single : A 2 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 4 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 13 HIS : no HE2:sc= 0.277 K(o=0.28,f=-2) USER MOD Single : A 18 SER OG : rot -68:sc= 1.2 USER MOD Single : A 22 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 ASN : amide:sc= 1.88 K(o=1.9,f=-6.1!) USER MOD Single : A 30 THR OG1 : rot 180:sc= 0 USER MOD Single : A 33 LYS NZ :NH3+ -162:sc= -0.0343 (180deg=-0.245) USER MOD Single : A 34 HIS : no HE2:sc= 1.17 K(o=1.2,f=-3.4!) USER MOD Single : A 37 ASN : amide:sc=-0.00426 K(o=-0.0043,f=-0.68) USER MOD Single : A 42 GLN : amide:sc= 0.361 K(o=0.36,f=-1.2) USER MOD Single : A 44 HIS : no HD1:sc= -0.296 X(o=-0.3,f=-0.13) USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 -15.217 5.462 5.431 1.00 0.00 N ATOM 2 CA PHE A 1 -13.986 5.106 4.702 1.00 0.00 C ATOM 3 C PHE A 1 -13.637 6.179 3.677 1.00 0.00 C ATOM 4 O PHE A 1 -13.808 5.991 2.478 1.00 0.00 O ATOM 5 CB PHE A 1 -14.079 3.704 4.094 1.00 0.00 C ATOM 6 CG PHE A 1 -15.451 3.266 3.599 1.00 0.00 C ATOM 7 CD1 PHE A 1 -15.907 3.645 2.320 1.00 0.00 C ATOM 8 CD2 PHE A 1 -16.278 2.471 4.420 1.00 0.00 C ATOM 9 CE1 PHE A 1 -17.185 3.261 1.879 1.00 0.00 C ATOM 10 CE2 PHE A 1 -17.554 2.082 3.973 1.00 0.00 C ATOM 11 CZ PHE A 1 -18.012 2.484 2.707 1.00 0.00 C ATOM 0 H1 PHE A 1 -15.057 5.358 6.453 1.00 0.00 H new ATOM 0 H2 PHE A 1 -15.473 6.447 5.219 1.00 0.00 H new ATOM 0 H3 PHE A 1 -15.990 4.832 5.135 1.00 0.00 H new ATOM 0 HA PHE A 1 -13.161 5.069 5.413 1.00 0.00 H new ATOM 0 HB2 PHE A 1 -13.381 3.648 3.258 1.00 0.00 H new ATOM 0 HB3 PHE A 1 -13.741 2.986 4.841 1.00 0.00 H new ATOM 0 HD1 PHE A 1 -15.271 4.234 1.676 1.00 0.00 H new ATOM 0 HD2 PHE A 1 -15.931 2.160 5.394 1.00 0.00 H new ATOM 0 HE1 PHE A 1 -17.532 3.564 0.902 1.00 0.00 H new ATOM 0 HE2 PHE A 1 -18.183 1.473 4.605 1.00 0.00 H new ATOM 0 HZ PHE A 1 -18.997 2.196 2.371 1.00 0.00 H new ATOM 23 N GLN A 2 -13.095 7.301 4.153 1.00 0.00 N ATOM 24 CA GLN A 2 -12.022 7.990 3.456 1.00 0.00 C ATOM 25 C GLN A 2 -11.301 8.841 4.501 1.00 0.00 C ATOM 26 O GLN A 2 -11.879 9.113 5.557 1.00 0.00 O ATOM 27 CB GLN A 2 -12.550 8.833 2.281 1.00 0.00 C ATOM 28 CG GLN A 2 -11.474 8.962 1.196 1.00 0.00 C ATOM 29 CD GLN A 2 -12.023 9.619 -0.066 1.00 0.00 C ATOM 30 OE1 GLN A 2 -12.388 10.789 -0.062 1.00 0.00 O ATOM 31 NE2 GLN A 2 -12.090 8.884 -1.168 1.00 0.00 N ATOM 0 H GLN A 2 -13.387 7.749 5.022 1.00 0.00 H new ATOM 0 HA GLN A 2 -11.333 7.277 3.004 1.00 0.00 H new ATOM 0 HB2 GLN A 2 -13.444 8.369 1.864 1.00 0.00 H new ATOM 0 HB3 GLN A 2 -12.840 9.822 2.635 1.00 0.00 H new ATOM 0 HG2 GLN A 2 -10.639 9.550 1.579 1.00 0.00 H new ATOM 0 HG3 GLN A 2 -11.083 7.974 0.952 1.00 0.00 H new ATOM 0 HE21 GLN A 2 -11.782 7.912 -1.152 1.00 0.00 H new ATOM 0 HE22 GLN A 2 -12.450 9.291 -2.031 1.00 0.00 H new ATOM 40 N GLY A 3 -10.060 9.251 4.227 1.00 0.00 N ATOM 41 CA GLY A 3 -9.339 10.272 4.988 1.00 0.00 C ATOM 42 C GLY A 3 -8.801 9.779 6.332 1.00 0.00 C ATOM 43 O GLY A 3 -7.616 9.938 6.597 1.00 0.00 O ATOM 0 H GLY A 3 -9.517 8.873 3.451 1.00 0.00 H new ATOM 0 HA2 GLY A 3 -8.507 10.639 4.387 1.00 0.00 H new ATOM 0 HA3 GLY A 3 -10.004 11.118 5.162 1.00 0.00 H new ATOM 47 N ASN A 4 -9.639 9.153 7.164 1.00 0.00 N ATOM 48 CA ASN A 4 -9.224 8.545 8.425 1.00 0.00 C ATOM 49 C ASN A 4 -8.242 7.390 8.185 1.00 0.00 C ATOM 50 O ASN A 4 -7.226 7.360 8.872 1.00 0.00 O ATOM 51 CB ASN A 4 -10.436 8.076 9.248 1.00 0.00 C ATOM 52 CG ASN A 4 -11.296 9.233 9.735 1.00 0.00 C ATOM 53 OD1 ASN A 4 -12.373 9.473 9.206 1.00 0.00 O ATOM 54 ND2 ASN A 4 -10.841 9.968 10.740 1.00 0.00 N ATOM 0 H ASN A 4 -10.637 9.055 6.975 1.00 0.00 H new ATOM 0 HA ASN A 4 -8.708 9.311 9.004 1.00 0.00 H new ATOM 0 HB2 ASN A 4 -11.045 7.406 8.641 1.00 0.00 H new ATOM 0 HB3 ASN A 4 -10.087 7.501 10.106 1.00 0.00 H new ATOM 0 HD21 ASN A 4 -11.392 10.753 11.088 1.00 0.00 H new ATOM 0 HD22 ASN A 4 -9.940 9.749 11.165 1.00 0.00 H new ATOM 61 N PRO A 5 -8.468 6.461 7.228 1.00 0.00 N ATOM 62 CA PRO A 5 -7.429 5.533 6.799 1.00 0.00 C ATOM 63 C PRO A 5 -6.185 6.288 6.295 1.00 0.00 C ATOM 64 O PRO A 5 -5.103 6.138 6.863 1.00 0.00 O ATOM 65 CB PRO A 5 -8.066 4.590 5.777 1.00 0.00 C ATOM 66 CG PRO A 5 -9.394 5.203 5.437 1.00 0.00 C ATOM 67 CD PRO A 5 -9.738 6.099 6.617 1.00 0.00 C ATOM 0 HA PRO A 5 -7.050 4.932 7.625 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -7.440 4.493 4.890 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -8.190 3.589 6.191 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -9.337 5.776 4.512 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -10.155 4.436 5.291 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -10.280 6.986 6.289 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -10.379 5.579 7.328 1.00 0.00 H new ATOM 75 N CYS A 6 -6.311 7.099 5.236 1.00 0.00 N ATOM 76 CA CYS A 6 -5.179 7.807 4.632 1.00 0.00 C ATOM 77 C CYS A 6 -4.918 9.161 5.306 1.00 0.00 C ATOM 78 O CYS A 6 -4.891 10.198 4.643 1.00 0.00 O ATOM 79 CB CYS A 6 -5.354 7.924 3.107 1.00 0.00 C ATOM 80 SG CYS A 6 -4.742 6.511 2.152 1.00 0.00 S ATOM 0 H CYS A 6 -7.202 7.281 4.775 1.00 0.00 H new ATOM 0 HA CYS A 6 -4.282 7.212 4.806 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -6.413 8.059 2.888 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -4.840 8.823 2.766 1.00 0.00 H new ATOM 85 N GLU A 7 -4.647 9.148 6.615 1.00 0.00 N ATOM 86 CA GLU A 7 -4.101 10.323 7.305 1.00 0.00 C ATOM 87 C GLU A 7 -2.582 10.461 7.081 1.00 0.00 C ATOM 88 O GLU A 7 -1.985 11.480 7.423 1.00 0.00 O ATOM 89 CB GLU A 7 -4.457 10.280 8.802 1.00 0.00 C ATOM 90 CG GLU A 7 -3.873 9.078 9.565 1.00 0.00 C ATOM 91 CD GLU A 7 -4.078 9.199 11.081 1.00 0.00 C ATOM 92 OE1 GLU A 7 -5.207 9.546 11.500 1.00 0.00 O ATOM 93 OE2 GLU A 7 -3.092 8.948 11.811 1.00 0.00 O ATOM 0 H GLU A 7 -4.796 8.339 7.218 1.00 0.00 H new ATOM 0 HA GLU A 7 -4.561 11.213 6.875 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -4.105 11.198 9.272 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -5.542 10.266 8.904 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -4.342 8.161 9.209 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -2.808 8.996 9.349 1.00 0.00 H new ATOM 100 N CYS A 8 -1.958 9.419 6.521 1.00 0.00 N ATOM 101 CA CYS A 8 -0.517 9.263 6.378 1.00 0.00 C ATOM 102 C CYS A 8 0.087 10.078 5.222 1.00 0.00 C ATOM 103 O CYS A 8 -0.634 10.525 4.327 1.00 0.00 O ATOM 104 CB CYS A 8 -0.223 7.772 6.195 1.00 0.00 C ATOM 105 SG CYS A 8 0.466 7.003 7.676 1.00 0.00 S ATOM 0 H CYS A 8 -2.474 8.627 6.139 1.00 0.00 H new ATOM 0 HA CYS A 8 -0.045 9.656 7.279 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -1.143 7.257 5.919 1.00 0.00 H new ATOM 0 HB3 CYS A 8 0.475 7.644 5.367 1.00 0.00 H new ATOM 110 N PRO A 9 1.425 10.250 5.204 1.00 0.00 N ATOM 111 CA PRO A 9 2.103 11.065 4.209 1.00 0.00 C ATOM 112 C PRO A 9 2.371 10.279 2.917 1.00 0.00 C ATOM 113 O PRO A 9 2.405 9.044 2.892 1.00 0.00 O ATOM 114 CB PRO A 9 3.410 11.480 4.894 1.00 0.00 C ATOM 115 CG PRO A 9 3.762 10.255 5.739 1.00 0.00 C ATOM 116 CD PRO A 9 2.400 9.677 6.129 1.00 0.00 C ATOM 0 HA PRO A 9 1.504 11.921 3.899 1.00 0.00 H new ATOM 0 HB2 PRO A 9 4.191 11.707 4.168 1.00 0.00 H new ATOM 0 HB3 PRO A 9 3.278 12.370 5.509 1.00 0.00 H new ATOM 0 HG2 PRO A 9 4.355 9.536 5.174 1.00 0.00 H new ATOM 0 HG3 PRO A 9 4.346 10.529 6.617 1.00 0.00 H new ATOM 0 HD2 PRO A 9 2.406 8.589 6.061 1.00 0.00 H new ATOM 0 HD3 PRO A 9 2.152 9.930 7.160 1.00 0.00 H new ATOM 124 N ARG A 10 2.687 11.015 1.844 1.00 0.00 N ATOM 125 CA ARG A 10 3.151 10.465 0.568 1.00 0.00 C ATOM 126 C ARG A 10 4.645 10.099 0.631 1.00 0.00 C ATOM 127 O ARG A 10 5.406 10.395 -0.284 1.00 0.00 O ATOM 128 CB ARG A 10 2.825 11.466 -0.559 1.00 0.00 C ATOM 129 CG ARG A 10 1.316 11.524 -0.855 1.00 0.00 C ATOM 130 CD ARG A 10 0.970 12.597 -1.898 1.00 0.00 C ATOM 131 NE ARG A 10 1.041 13.962 -1.340 1.00 0.00 N ATOM 132 CZ ARG A 10 0.064 14.612 -0.685 1.00 0.00 C ATOM 133 NH1 ARG A 10 -1.122 14.037 -0.477 1.00 0.00 N ATOM 134 NH2 ARG A 10 0.280 15.848 -0.232 1.00 0.00 N ATOM 0 H ARG A 10 2.625 12.033 1.841 1.00 0.00 H new ATOM 0 HA ARG A 10 2.627 9.533 0.353 1.00 0.00 H new ATOM 0 HB2 ARG A 10 3.178 12.458 -0.277 1.00 0.00 H new ATOM 0 HB3 ARG A 10 3.362 11.182 -1.464 1.00 0.00 H new ATOM 0 HG2 ARG A 10 0.980 10.551 -1.212 1.00 0.00 H new ATOM 0 HG3 ARG A 10 0.774 11.729 0.068 1.00 0.00 H new ATOM 0 HD2 ARG A 10 1.655 12.515 -2.742 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -0.033 12.416 -2.284 1.00 0.00 H new ATOM 0 HE ARG A 10 1.921 14.463 -1.464 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -1.297 13.091 -0.817 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -1.854 14.543 0.022 1.00 0.00 H new ATOM 0 HH21 ARG A 10 1.184 16.296 -0.383 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -0.459 16.345 0.266 1.00 0.00 H new ATOM 148 N ALA A 11 5.077 9.461 1.723 1.00 0.00 N ATOM 149 CA ALA A 11 6.378 8.865 1.890 1.00 0.00 C ATOM 150 C ALA A 11 6.547 7.685 0.937 1.00 0.00 C ATOM 151 O ALA A 11 5.695 6.801 0.920 1.00 0.00 O ATOM 152 CB ALA A 11 6.561 8.431 3.349 1.00 0.00 C ATOM 0 H ALA A 11 4.488 9.348 2.548 1.00 0.00 H new ATOM 0 HA ALA A 11 7.147 9.599 1.649 1.00 0.00 H new ATOM 0 HB1 ALA A 11 7.546 7.980 3.474 1.00 0.00 H new ATOM 0 HB2 ALA A 11 6.475 9.300 4.001 1.00 0.00 H new ATOM 0 HB3 ALA A 11 5.793 7.703 3.611 1.00 0.00 H new ATOM 158 N LEU A 12 7.643 7.654 0.175 1.00 0.00 N ATOM 159 CA LEU A 12 8.008 6.578 -0.740 1.00 0.00 C ATOM 160 C LEU A 12 8.783 5.449 -0.018 1.00 0.00 C ATOM 161 O LEU A 12 9.746 4.894 -0.548 1.00 0.00 O ATOM 162 CB LEU A 12 8.842 7.250 -1.852 1.00 0.00 C ATOM 163 CG LEU A 12 8.048 7.892 -3.005 1.00 0.00 C ATOM 164 CD1 LEU A 12 7.533 6.828 -3.986 1.00 0.00 C ATOM 165 CD2 LEU A 12 6.891 8.807 -2.592 1.00 0.00 C ATOM 0 H LEU A 12 8.327 8.411 0.182 1.00 0.00 H new ATOM 0 HA LEU A 12 7.129 6.085 -1.155 1.00 0.00 H new ATOM 0 HB2 LEU A 12 9.465 8.019 -1.395 1.00 0.00 H new ATOM 0 HB3 LEU A 12 9.515 6.504 -2.274 1.00 0.00 H new ATOM 0 HG LEU A 12 8.778 8.542 -3.487 1.00 0.00 H new ATOM 0 HD11 LEU A 12 6.977 7.312 -4.789 1.00 0.00 H new ATOM 0 HD12 LEU A 12 8.377 6.283 -4.407 1.00 0.00 H new ATOM 0 HD13 LEU A 12 6.879 6.133 -3.459 1.00 0.00 H new ATOM 0 HD21 LEU A 12 6.404 9.203 -3.483 1.00 0.00 H new ATOM 0 HD22 LEU A 12 6.169 8.238 -2.006 1.00 0.00 H new ATOM 0 HD23 LEU A 12 7.276 9.632 -1.992 1.00 0.00 H new ATOM 177 N HIS A 13 8.330 5.043 1.172 1.00 0.00 N ATOM 178 CA HIS A 13 8.871 3.905 1.916 1.00 0.00 C ATOM 179 C HIS A 13 8.259 2.602 1.364 1.00 0.00 C ATOM 180 O HIS A 13 7.485 1.939 2.056 1.00 0.00 O ATOM 181 CB HIS A 13 8.605 4.130 3.418 1.00 0.00 C ATOM 182 CG HIS A 13 9.279 3.125 4.325 1.00 0.00 C ATOM 183 ND1 HIS A 13 9.047 1.768 4.342 1.00 0.00 N ATOM 184 CD2 HIS A 13 10.231 3.391 5.272 1.00 0.00 C ATOM 185 CE1 HIS A 13 9.854 1.225 5.271 1.00 0.00 C ATOM 186 NE2 HIS A 13 10.587 2.180 5.868 1.00 0.00 N ATOM 0 H HIS A 13 7.560 5.507 1.654 1.00 0.00 H new ATOM 0 HA HIS A 13 9.950 3.815 1.792 1.00 0.00 H new ATOM 0 HB2 HIS A 13 8.942 5.130 3.689 1.00 0.00 H new ATOM 0 HB3 HIS A 13 7.530 4.097 3.594 1.00 0.00 H new ATOM 0 HD1 HIS A 13 8.382 1.264 3.755 1.00 0.00 H new ATOM 0 HD2 HIS A 13 10.634 4.363 5.514 1.00 0.00 H new ATOM 0 HE1 HIS A 13 9.906 0.172 5.504 1.00 0.00 H new ATOM 194 N ARG A 14 8.552 2.266 0.099 1.00 0.00 N ATOM 195 CA ARG A 14 7.753 1.314 -0.685 1.00 0.00 C ATOM 196 C ARG A 14 7.629 -0.067 -0.032 1.00 0.00 C ATOM 197 O ARG A 14 8.602 -0.577 0.520 1.00 0.00 O ATOM 198 CB ARG A 14 8.297 1.171 -2.115 1.00 0.00 C ATOM 199 CG ARG A 14 8.265 2.481 -2.917 1.00 0.00 C ATOM 200 CD ARG A 14 8.538 2.247 -4.410 1.00 0.00 C ATOM 201 NE ARG A 14 7.395 1.611 -5.096 1.00 0.00 N ATOM 202 CZ ARG A 14 7.362 1.204 -6.377 1.00 0.00 C ATOM 203 NH1 ARG A 14 8.442 1.323 -7.151 1.00 0.00 N ATOM 204 NH2 ARG A 14 6.246 0.676 -6.885 1.00 0.00 N ATOM 0 H ARG A 14 9.350 2.647 -0.409 1.00 0.00 H new ATOM 0 HA ARG A 14 6.750 1.739 -0.721 1.00 0.00 H new ATOM 0 HB2 ARG A 14 9.323 0.807 -2.070 1.00 0.00 H new ATOM 0 HB3 ARG A 14 7.714 0.417 -2.643 1.00 0.00 H new ATOM 0 HG2 ARG A 14 7.292 2.956 -2.796 1.00 0.00 H new ATOM 0 HG3 ARG A 14 9.008 3.170 -2.516 1.00 0.00 H new ATOM 0 HD2 ARG A 14 8.762 3.200 -4.890 1.00 0.00 H new ATOM 0 HD3 ARG A 14 9.421 1.618 -4.521 1.00 0.00 H new ATOM 0 HE ARG A 14 6.549 1.467 -4.545 1.00 0.00 H new ATOM 0 HH11 ARG A 14 9.299 1.725 -6.772 1.00 0.00 H new ATOM 0 HH12 ARG A 14 8.410 1.012 -8.122 1.00 0.00 H new ATOM 0 HH21 ARG A 14 5.415 0.580 -6.301 1.00 0.00 H new ATOM 0 HH22 ARG A 14 6.224 0.368 -7.857 1.00 0.00 H new ATOM 218 N VAL A 15 6.450 -0.694 -0.160 1.00 0.00 N ATOM 219 CA VAL A 15 6.164 -2.034 0.371 1.00 0.00 C ATOM 220 C VAL A 15 5.298 -2.837 -0.577 1.00 0.00 C ATOM 221 O VAL A 15 4.698 -2.230 -1.448 1.00 0.00 O ATOM 222 CB VAL A 15 5.448 -1.994 1.720 1.00 0.00 C ATOM 223 CG1 VAL A 15 6.233 -1.157 2.713 1.00 0.00 C ATOM 224 CG2 VAL A 15 3.995 -1.500 1.656 1.00 0.00 C ATOM 0 H VAL A 15 5.655 -0.276 -0.644 1.00 0.00 H new ATOM 0 HA VAL A 15 7.140 -2.504 0.491 1.00 0.00 H new ATOM 0 HB VAL A 15 5.399 -3.031 2.051 1.00 0.00 H new ATOM 0 HG11 VAL A 15 5.709 -1.139 3.668 1.00 0.00 H new ATOM 0 HG12 VAL A 15 7.224 -1.590 2.851 1.00 0.00 H new ATOM 0 HG13 VAL A 15 6.331 -0.140 2.334 1.00 0.00 H new ATOM 0 HG21 VAL A 15 3.565 -1.504 2.658 1.00 0.00 H new ATOM 0 HG22 VAL A 15 3.973 -0.486 1.256 1.00 0.00 H new ATOM 0 HG23 VAL A 15 3.415 -2.158 1.009 1.00 0.00 H new ATOM 234 N CYS A 16 5.108 -4.139 -0.354 1.00 0.00 N ATOM 235 CA CYS A 16 4.267 -4.976 -1.198 1.00 0.00 C ATOM 236 C CYS A 16 3.093 -5.574 -0.420 1.00 0.00 C ATOM 237 O CYS A 16 3.241 -6.032 0.714 1.00 0.00 O ATOM 238 CB CYS A 16 5.183 -5.984 -1.891 1.00 0.00 C ATOM 239 SG CYS A 16 4.518 -7.570 -2.412 1.00 0.00 S ATOM 0 H CYS A 16 5.538 -4.641 0.423 1.00 0.00 H new ATOM 0 HA CYS A 16 3.767 -4.395 -1.973 1.00 0.00 H new ATOM 0 HB2 CYS A 16 5.596 -5.497 -2.774 1.00 0.00 H new ATOM 0 HB3 CYS A 16 6.017 -6.184 -1.218 1.00 0.00 H new ATOM 244 N GLY A 17 1.912 -5.554 -1.049 1.00 0.00 N ATOM 245 CA GLY A 17 0.754 -6.317 -0.612 1.00 0.00 C ATOM 246 C GLY A 17 0.718 -7.675 -1.313 1.00 0.00 C ATOM 247 O GLY A 17 1.406 -7.879 -2.309 1.00 0.00 O ATOM 0 H GLY A 17 1.739 -4.998 -1.886 1.00 0.00 H new ATOM 0 HA2 GLY A 17 0.790 -6.459 0.468 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -0.159 -5.763 -0.831 1.00 0.00 H new ATOM 251 N SER A 18 -0.099 -8.590 -0.779 1.00 0.00 N ATOM 252 CA SER A 18 -0.253 -10.010 -1.146 1.00 0.00 C ATOM 253 C SER A 18 -0.125 -10.333 -2.633 1.00 0.00 C ATOM 254 O SER A 18 0.520 -11.290 -3.051 1.00 0.00 O ATOM 255 CB SER A 18 -1.574 -10.502 -0.519 1.00 0.00 C ATOM 256 OG SER A 18 -2.715 -10.487 -1.374 1.00 0.00 O ATOM 0 H SER A 18 -0.724 -8.339 -0.013 1.00 0.00 H new ATOM 0 HA SER A 18 0.596 -10.560 -0.741 1.00 0.00 H new ATOM 0 HB2 SER A 18 -1.426 -11.521 -0.161 1.00 0.00 H new ATOM 0 HB3 SER A 18 -1.790 -9.886 0.354 1.00 0.00 H new ATOM 0 HG SER A 18 -2.965 -9.560 -1.570 1.00 0.00 H new ATOM 262 N ASP A 19 -0.725 -9.442 -3.390 1.00 0.00 N ATOM 263 CA ASP A 19 -0.952 -9.295 -4.800 1.00 0.00 C ATOM 264 C ASP A 19 0.363 -9.082 -5.576 1.00 0.00 C ATOM 265 O ASP A 19 0.316 -8.908 -6.791 1.00 0.00 O ATOM 266 CB ASP A 19 -1.904 -8.074 -4.845 1.00 0.00 C ATOM 267 CG ASP A 19 -3.215 -8.295 -4.053 1.00 0.00 C ATOM 268 OD1 ASP A 19 -3.117 -8.489 -2.806 1.00 0.00 O ATOM 269 OD2 ASP A 19 -4.283 -8.264 -4.695 1.00 0.00 O ATOM 0 H ASP A 19 -1.148 -8.643 -2.918 1.00 0.00 H new ATOM 0 HA ASP A 19 -1.376 -10.176 -5.281 1.00 0.00 H new ATOM 0 HB2 ASP A 19 -1.387 -7.203 -4.443 1.00 0.00 H new ATOM 0 HB3 ASP A 19 -2.148 -7.849 -5.883 1.00 0.00 H new ATOM 274 N GLY A 20 1.528 -9.016 -4.899 1.00 0.00 N ATOM 275 CA GLY A 20 2.790 -8.512 -5.467 1.00 0.00 C ATOM 276 C GLY A 20 2.786 -6.980 -5.613 1.00 0.00 C ATOM 277 O GLY A 20 3.801 -6.356 -5.907 1.00 0.00 O ATOM 0 H GLY A 20 1.617 -9.316 -3.928 1.00 0.00 H new ATOM 0 HA2 GLY A 20 3.621 -8.813 -4.829 1.00 0.00 H new ATOM 0 HA3 GLY A 20 2.956 -8.969 -6.443 1.00 0.00 H new ATOM 281 N ASN A 21 1.619 -6.383 -5.380 1.00 0.00 N ATOM 282 CA ASN A 21 1.207 -5.017 -5.592 1.00 0.00 C ATOM 283 C ASN A 21 2.002 -4.103 -4.673 1.00 0.00 C ATOM 284 O ASN A 21 1.684 -4.011 -3.484 1.00 0.00 O ATOM 285 CB ASN A 21 -0.297 -5.018 -5.290 1.00 0.00 C ATOM 286 CG ASN A 21 -1.072 -3.734 -5.489 1.00 0.00 C ATOM 287 OD1 ASN A 21 -1.990 -3.452 -4.722 1.00 0.00 O ATOM 288 ND2 ASN A 21 -0.833 -2.989 -6.548 1.00 0.00 N ATOM 0 H ASN A 21 0.849 -6.926 -4.988 1.00 0.00 H new ATOM 0 HA ASN A 21 1.390 -4.648 -6.601 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -0.760 -5.785 -5.911 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -0.427 -5.327 -4.253 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -1.412 -2.171 -6.737 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -0.069 -3.230 -7.179 1.00 0.00 H new ATOM 295 N THR A 22 3.093 -3.512 -5.171 1.00 0.00 N ATOM 296 CA THR A 22 3.841 -2.547 -4.393 1.00 0.00 C ATOM 297 C THR A 22 2.997 -1.279 -4.154 1.00 0.00 C ATOM 298 O THR A 22 2.318 -0.791 -5.053 1.00 0.00 O ATOM 299 CB THR A 22 5.229 -2.287 -5.000 1.00 0.00 C ATOM 300 OG1 THR A 22 5.940 -3.506 -5.073 1.00 0.00 O ATOM 301 CG2 THR A 22 6.104 -1.362 -4.147 1.00 0.00 C ATOM 0 H THR A 22 3.467 -3.690 -6.103 1.00 0.00 H new ATOM 0 HA THR A 22 4.046 -2.960 -3.405 1.00 0.00 H new ATOM 0 HB THR A 22 5.045 -1.825 -5.970 1.00 0.00 H new ATOM 0 HG1 THR A 22 6.825 -3.346 -5.461 1.00 0.00 H new ATOM 0 HG21 THR A 22 7.069 -1.222 -4.635 1.00 0.00 H new ATOM 0 HG22 THR A 22 5.611 -0.397 -4.034 1.00 0.00 H new ATOM 0 HG23 THR A 22 6.256 -1.809 -3.164 1.00 0.00 H new ATOM 309 N TYR A 23 3.135 -0.675 -2.974 1.00 0.00 N ATOM 310 CA TYR A 23 2.556 0.584 -2.538 1.00 0.00 C ATOM 311 C TYR A 23 3.708 1.523 -2.189 1.00 0.00 C ATOM 312 O TYR A 23 4.802 1.069 -1.850 1.00 0.00 O ATOM 313 CB TYR A 23 1.697 0.345 -1.285 1.00 0.00 C ATOM 314 CG TYR A 23 0.453 -0.492 -1.508 1.00 0.00 C ATOM 315 CD1 TYR A 23 0.543 -1.895 -1.543 1.00 0.00 C ATOM 316 CD2 TYR A 23 -0.795 0.133 -1.689 1.00 0.00 C ATOM 317 CE1 TYR A 23 -0.597 -2.668 -1.817 1.00 0.00 C ATOM 318 CE2 TYR A 23 -1.945 -0.633 -1.946 1.00 0.00 C ATOM 319 CZ TYR A 23 -1.841 -2.038 -2.037 1.00 0.00 C ATOM 320 OH TYR A 23 -2.908 -2.775 -2.441 1.00 0.00 O ATOM 0 H TYR A 23 3.705 -1.095 -2.240 1.00 0.00 H new ATOM 0 HA TYR A 23 1.930 1.013 -3.321 1.00 0.00 H new ATOM 0 HB2 TYR A 23 2.313 -0.142 -0.529 1.00 0.00 H new ATOM 0 HB3 TYR A 23 1.398 1.311 -0.879 1.00 0.00 H new ATOM 0 HD1 TYR A 23 1.491 -2.379 -1.359 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -0.869 1.209 -1.630 1.00 0.00 H new ATOM 0 HE1 TYR A 23 -0.522 -3.745 -1.859 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -2.902 -0.150 -2.073 1.00 0.00 H new ATOM 0 HH TYR A 23 -2.901 -2.853 -3.418 1.00 0.00 H new ATOM 330 N SER A 24 3.449 2.833 -2.212 1.00 0.00 N ATOM 331 CA SER A 24 4.387 3.866 -1.795 1.00 0.00 C ATOM 332 C SER A 24 4.827 3.712 -0.339 1.00 0.00 C ATOM 333 O SER A 24 5.968 4.041 -0.048 1.00 0.00 O ATOM 334 CB SER A 24 3.760 5.248 -1.999 1.00 0.00 C ATOM 335 OG SER A 24 3.248 5.363 -3.312 1.00 0.00 O ATOM 0 H SER A 24 2.556 3.209 -2.530 1.00 0.00 H new ATOM 0 HA SER A 24 5.277 3.758 -2.415 1.00 0.00 H new ATOM 0 HB2 SER A 24 2.961 5.403 -1.274 1.00 0.00 H new ATOM 0 HB3 SER A 24 4.506 6.023 -1.822 1.00 0.00 H new ATOM 0 HG SER A 24 2.848 6.250 -3.431 1.00 0.00 H new ATOM 341 N ASN A 25 3.974 3.195 0.555 1.00 0.00 N ATOM 342 CA ASN A 25 4.273 2.949 1.966 1.00 0.00 C ATOM 343 C ASN A 25 3.213 1.998 2.537 1.00 0.00 C ATOM 344 O ASN A 25 2.133 1.883 1.943 1.00 0.00 O ATOM 345 CB ASN A 25 4.350 4.282 2.748 1.00 0.00 C ATOM 346 CG ASN A 25 3.111 5.160 2.665 1.00 0.00 C ATOM 347 OD1 ASN A 25 2.060 4.783 3.167 1.00 0.00 O ATOM 348 ND2 ASN A 25 3.240 6.352 2.100 1.00 0.00 N ATOM 0 H ASN A 25 3.022 2.928 0.303 1.00 0.00 H new ATOM 0 HA ASN A 25 5.250 2.476 2.066 1.00 0.00 H new ATOM 0 HB2 ASN A 25 4.546 4.058 3.797 1.00 0.00 H new ATOM 0 HB3 ASN A 25 5.203 4.851 2.379 1.00 0.00 H new ATOM 0 HD21 ASN A 25 2.446 6.992 2.073 1.00 0.00 H new ATOM 0 HD22 ASN A 25 4.133 6.629 1.692 1.00 0.00 H new ATOM 355 N PRO A 26 3.474 1.311 3.674 1.00 0.00 N ATOM 356 CA PRO A 26 2.521 0.350 4.227 1.00 0.00 C ATOM 357 C PRO A 26 1.298 1.052 4.812 1.00 0.00 C ATOM 358 O PRO A 26 0.275 0.408 5.042 1.00 0.00 O ATOM 359 CB PRO A 26 3.283 -0.437 5.297 1.00 0.00 C ATOM 360 CG PRO A 26 4.348 0.544 5.776 1.00 0.00 C ATOM 361 CD PRO A 26 4.641 1.411 4.550 1.00 0.00 C ATOM 0 HA PRO A 26 2.138 -0.314 3.452 1.00 0.00 H new ATOM 0 HB2 PRO A 26 2.627 -0.745 6.111 1.00 0.00 H new ATOM 0 HB3 PRO A 26 3.729 -1.343 4.887 1.00 0.00 H new ATOM 0 HG2 PRO A 26 3.989 1.145 6.612 1.00 0.00 H new ATOM 0 HG3 PRO A 26 5.243 0.024 6.119 1.00 0.00 H new ATOM 0 HD2 PRO A 26 4.818 2.446 4.842 1.00 0.00 H new ATOM 0 HD3 PRO A 26 5.539 1.066 4.038 1.00 0.00 H new ATOM 369 N CYS A 27 1.388 2.368 5.031 1.00 0.00 N ATOM 370 CA CYS A 27 0.311 3.153 5.582 1.00 0.00 C ATOM 371 C CYS A 27 -0.785 3.345 4.541 1.00 0.00 C ATOM 372 O CYS A 27 -1.952 3.245 4.885 1.00 0.00 O ATOM 373 CB CYS A 27 0.835 4.500 6.074 1.00 0.00 C ATOM 374 SG CYS A 27 -0.161 5.099 7.456 1.00 0.00 S ATOM 0 H CYS A 27 2.226 2.911 4.824 1.00 0.00 H new ATOM 0 HA CYS A 27 -0.114 2.621 6.433 1.00 0.00 H new ATOM 0 HB2 CYS A 27 1.875 4.401 6.384 1.00 0.00 H new ATOM 0 HB3 CYS A 27 0.812 5.225 5.260 1.00 0.00 H new ATOM 379 N MET A 28 -0.437 3.578 3.271 1.00 0.00 N ATOM 380 CA MET A 28 -1.383 3.741 2.183 1.00 0.00 C ATOM 381 C MET A 28 -2.121 2.420 1.988 1.00 0.00 C ATOM 382 O MET A 28 -3.338 2.392 1.820 1.00 0.00 O ATOM 383 CB MET A 28 -0.603 4.075 0.913 1.00 0.00 C ATOM 384 CG MET A 28 -1.502 3.942 -0.308 1.00 0.00 C ATOM 385 SD MET A 28 -1.035 4.906 -1.768 1.00 0.00 S ATOM 386 CE MET A 28 0.365 3.939 -2.365 1.00 0.00 C ATOM 0 H MET A 28 0.535 3.659 2.973 1.00 0.00 H new ATOM 0 HA MET A 28 -2.095 4.537 2.403 1.00 0.00 H new ATOM 0 HB2 MET A 28 -0.210 5.090 0.975 1.00 0.00 H new ATOM 0 HB3 MET A 28 0.253 3.407 0.817 1.00 0.00 H new ATOM 0 HG2 MET A 28 -1.538 2.890 -0.592 1.00 0.00 H new ATOM 0 HG3 MET A 28 -2.513 4.229 -0.019 1.00 0.00 H new ATOM 0 HE1 MET A 28 0.747 4.382 -3.285 1.00 0.00 H new ATOM 0 HE2 MET A 28 1.152 3.934 -1.611 1.00 0.00 H new ATOM 0 HE3 MET A 28 0.043 2.916 -2.561 1.00 0.00 H new ATOM 396 N LEU A 29 -1.347 1.335 2.001 1.00 0.00 N ATOM 397 CA LEU A 29 -1.865 -0.023 1.948 1.00 0.00 C ATOM 398 C LEU A 29 -2.866 -0.216 3.067 1.00 0.00 C ATOM 399 O LEU A 29 -4.041 -0.448 2.820 1.00 0.00 O ATOM 400 CB LEU A 29 -0.700 -1.017 2.008 1.00 0.00 C ATOM 401 CG LEU A 29 -0.814 -2.507 2.271 1.00 0.00 C ATOM 402 CD1 LEU A 29 0.556 -3.164 2.048 1.00 0.00 C ATOM 403 CD2 LEU A 29 -1.330 -2.917 3.661 1.00 0.00 C ATOM 0 H LEU A 29 -0.329 1.380 2.049 1.00 0.00 H new ATOM 0 HA LEU A 29 -2.389 -0.205 1.010 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -0.185 -0.925 1.052 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -0.024 -0.634 2.773 1.00 0.00 H new ATOM 0 HG LEU A 29 -1.573 -2.852 1.569 1.00 0.00 H new ATOM 0 HD11 LEU A 29 0.481 -4.235 2.236 1.00 0.00 H new ATOM 0 HD12 LEU A 29 0.876 -2.997 1.020 1.00 0.00 H new ATOM 0 HD13 LEU A 29 1.285 -2.727 2.730 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -1.368 -4.004 3.729 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -0.659 -2.528 4.427 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -2.329 -2.509 3.813 1.00 0.00 H new ATOM 415 N THR A 30 -2.415 -0.118 4.311 1.00 0.00 N ATOM 416 CA THR A 30 -3.313 -0.368 5.437 1.00 0.00 C ATOM 417 C THR A 30 -4.495 0.608 5.424 1.00 0.00 C ATOM 418 O THR A 30 -5.581 0.233 5.865 1.00 0.00 O ATOM 419 CB THR A 30 -2.554 -0.356 6.765 1.00 0.00 C ATOM 420 OG1 THR A 30 -3.009 -1.403 7.600 1.00 0.00 O ATOM 421 CG2 THR A 30 -2.696 0.964 7.504 1.00 0.00 C ATOM 0 H THR A 30 -1.458 0.126 4.565 1.00 0.00 H new ATOM 0 HA THR A 30 -3.730 -1.369 5.327 1.00 0.00 H new ATOM 0 HB THR A 30 -1.500 -0.495 6.524 1.00 0.00 H new ATOM 0 HG1 THR A 30 -2.514 -1.385 8.446 1.00 0.00 H new ATOM 0 HG21 THR A 30 -2.138 0.919 8.440 1.00 0.00 H new ATOM 0 HG22 THR A 30 -2.303 1.771 6.886 1.00 0.00 H new ATOM 0 HG23 THR A 30 -3.749 1.150 7.718 1.00 0.00 H new ATOM 429 N CYS A 31 -4.287 1.838 4.928 1.00 0.00 N ATOM 430 CA CYS A 31 -5.324 2.821 4.711 1.00 0.00 C ATOM 431 C CYS A 31 -6.376 2.146 3.851 1.00 0.00 C ATOM 432 O CYS A 31 -7.434 1.812 4.356 1.00 0.00 O ATOM 433 CB CYS A 31 -4.775 4.115 4.066 1.00 0.00 C ATOM 434 SG CYS A 31 -5.832 4.945 2.831 1.00 0.00 S ATOM 0 H CYS A 31 -3.360 2.172 4.664 1.00 0.00 H new ATOM 0 HA CYS A 31 -5.754 3.148 5.657 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -4.565 4.827 4.864 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -3.823 3.878 3.591 1.00 0.00 H new ATOM 439 N ALA A 32 -6.032 1.863 2.597 1.00 0.00 N ATOM 440 CA ALA A 32 -6.812 1.140 1.607 1.00 0.00 C ATOM 441 C ALA A 32 -7.509 -0.066 2.208 1.00 0.00 C ATOM 442 O ALA A 32 -8.694 -0.273 1.985 1.00 0.00 O ATOM 443 CB ALA A 32 -5.931 0.764 0.443 1.00 0.00 C ATOM 0 H ALA A 32 -5.130 2.158 2.222 1.00 0.00 H new ATOM 0 HA ALA A 32 -7.604 1.794 1.242 1.00 0.00 H new ATOM 0 HB1 ALA A 32 -6.519 0.222 -0.298 1.00 0.00 H new ATOM 0 HB2 ALA A 32 -5.521 1.667 -0.009 1.00 0.00 H new ATOM 0 HB3 ALA A 32 -5.116 0.131 0.793 1.00 0.00 H new ATOM 449 N LYS A 33 -6.739 -0.919 2.877 1.00 0.00 N ATOM 450 CA LYS A 33 -7.205 -2.110 3.565 1.00 0.00 C ATOM 451 C LYS A 33 -8.449 -1.806 4.384 1.00 0.00 C ATOM 452 O LYS A 33 -9.520 -2.347 4.109 1.00 0.00 O ATOM 453 CB LYS A 33 -6.065 -2.717 4.386 1.00 0.00 C ATOM 454 CG LYS A 33 -6.461 -4.116 4.824 1.00 0.00 C ATOM 455 CD LYS A 33 -5.310 -4.832 5.501 1.00 0.00 C ATOM 456 CE LYS A 33 -5.882 -6.047 6.230 1.00 0.00 C ATOM 457 NZ LYS A 33 -6.632 -5.711 7.459 1.00 0.00 N ATOM 0 H LYS A 33 -5.730 -0.790 2.955 1.00 0.00 H new ATOM 0 HA LYS A 33 -7.504 -2.864 2.837 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -5.151 -2.753 3.793 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -5.855 -2.095 5.256 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -7.308 -4.058 5.508 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -6.789 -4.690 3.958 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -4.567 -5.142 4.766 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -4.806 -4.167 6.203 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -6.541 -6.589 5.551 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -5.065 -6.721 6.488 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -6.725 -6.560 8.052 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -6.122 -4.974 7.987 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -7.578 -5.362 7.204 1.00 0.00 H new ATOM 471 N HIS A 34 -8.307 -0.902 5.348 1.00 0.00 N ATOM 472 CA HIS A 34 -9.407 -0.412 6.159 1.00 0.00 C ATOM 473 C HIS A 34 -10.424 0.390 5.345 1.00 0.00 C ATOM 474 O HIS A 34 -11.591 0.461 5.726 1.00 0.00 O ATOM 475 CB HIS A 34 -8.816 0.475 7.251 1.00 0.00 C ATOM 476 CG HIS A 34 -8.042 -0.314 8.277 1.00 0.00 C ATOM 477 ND1 HIS A 34 -6.684 -0.538 8.246 1.00 0.00 N ATOM 478 CD2 HIS A 34 -8.555 -1.020 9.332 1.00 0.00 C ATOM 479 CE1 HIS A 34 -6.380 -1.346 9.273 1.00 0.00 C ATOM 480 NE2 HIS A 34 -7.488 -1.678 9.954 1.00 0.00 N ATOM 0 H HIS A 34 -7.408 -0.485 5.589 1.00 0.00 H new ATOM 0 HA HIS A 34 -9.941 -1.266 6.576 1.00 0.00 H new ATOM 0 HB2 HIS A 34 -8.160 1.217 6.797 1.00 0.00 H new ATOM 0 HB3 HIS A 34 -9.619 1.020 7.746 1.00 0.00 H new ATOM 0 HD1 HIS A 34 -6.027 -0.158 7.565 1.00 0.00 H new ATOM 0 HD2 HIS A 34 -9.592 -1.061 9.629 1.00 0.00 H new ATOM 0 HE1 HIS A 34 -5.383 -1.682 9.518 1.00 0.00 H new ATOM 488 N GLU A 35 -9.981 1.024 4.257 1.00 0.00 N ATOM 489 CA GLU A 35 -10.833 1.932 3.479 1.00 0.00 C ATOM 490 C GLU A 35 -11.775 1.150 2.538 1.00 0.00 C ATOM 491 O GLU A 35 -12.859 1.623 2.210 1.00 0.00 O ATOM 492 CB GLU A 35 -9.972 2.967 2.723 1.00 0.00 C ATOM 493 CG GLU A 35 -10.659 4.310 2.459 1.00 0.00 C ATOM 494 CD GLU A 35 -9.793 5.278 1.636 1.00 0.00 C ATOM 495 OE1 GLU A 35 -9.572 4.982 0.443 1.00 0.00 O ATOM 496 OE2 GLU A 35 -9.392 6.327 2.199 1.00 0.00 O ATOM 0 H GLU A 35 -9.034 0.926 3.892 1.00 0.00 H new ATOM 0 HA GLU A 35 -11.473 2.483 4.169 1.00 0.00 H new ATOM 0 HB2 GLU A 35 -9.062 3.148 3.295 1.00 0.00 H new ATOM 0 HB3 GLU A 35 -9.669 2.537 1.768 1.00 0.00 H new ATOM 0 HG2 GLU A 35 -11.597 4.134 1.933 1.00 0.00 H new ATOM 0 HG3 GLU A 35 -10.910 4.777 3.412 1.00 0.00 H new ATOM 503 N GLY A 36 -11.402 -0.063 2.123 1.00 0.00 N ATOM 504 CA GLY A 36 -12.187 -0.856 1.186 1.00 0.00 C ATOM 505 C GLY A 36 -11.479 -2.092 0.632 1.00 0.00 C ATOM 506 O GLY A 36 -11.925 -2.610 -0.388 1.00 0.00 O ATOM 0 H GLY A 36 -10.544 -0.520 2.431 1.00 0.00 H new ATOM 0 HA2 GLY A 36 -13.104 -1.173 1.682 1.00 0.00 H new ATOM 0 HA3 GLY A 36 -12.480 -0.219 0.351 1.00 0.00 H new ATOM 510 N ASN A 37 -10.401 -2.574 1.263 1.00 0.00 N ATOM 511 CA ASN A 37 -9.657 -3.748 0.811 1.00 0.00 C ATOM 512 C ASN A 37 -9.432 -4.689 2.002 1.00 0.00 C ATOM 513 O ASN A 37 -8.285 -5.002 2.277 1.00 0.00 O ATOM 514 CB ASN A 37 -8.318 -3.304 0.152 1.00 0.00 C ATOM 515 CG ASN A 37 -7.804 -4.270 -0.903 1.00 0.00 C ATOM 516 OD1 ASN A 37 -8.214 -5.420 -0.982 1.00 0.00 O ATOM 517 ND2 ASN A 37 -6.866 -3.810 -1.719 1.00 0.00 N ATOM 0 H ASN A 37 -10.020 -2.153 2.110 1.00 0.00 H new ATOM 0 HA ASN A 37 -10.225 -4.290 0.055 1.00 0.00 H new ATOM 0 HB2 ASN A 37 -8.455 -2.323 -0.303 1.00 0.00 H new ATOM 0 HB3 ASN A 37 -7.561 -3.192 0.928 1.00 0.00 H new ATOM 0 HD21 ASN A 37 -6.469 -4.419 -2.434 1.00 0.00 H new ATOM 0 HD22 ASN A 37 -6.542 -2.847 -1.632 1.00 0.00 H new ATOM 524 N PRO A 38 -10.443 -5.142 2.769 1.00 0.00 N ATOM 525 CA PRO A 38 -10.195 -5.874 4.021 1.00 0.00 C ATOM 526 C PRO A 38 -9.352 -7.148 3.813 1.00 0.00 C ATOM 527 O PRO A 38 -8.659 -7.590 4.730 1.00 0.00 O ATOM 528 CB PRO A 38 -11.581 -6.160 4.607 1.00 0.00 C ATOM 529 CG PRO A 38 -12.518 -6.087 3.399 1.00 0.00 C ATOM 530 CD PRO A 38 -11.866 -5.037 2.501 1.00 0.00 C ATOM 0 HA PRO A 38 -9.592 -5.284 4.711 1.00 0.00 H new ATOM 0 HB2 PRO A 38 -11.619 -7.140 5.082 1.00 0.00 H new ATOM 0 HB3 PRO A 38 -11.852 -5.427 5.367 1.00 0.00 H new ATOM 0 HG2 PRO A 38 -12.599 -7.050 2.896 1.00 0.00 H new ATOM 0 HG3 PRO A 38 -13.527 -5.794 3.691 1.00 0.00 H new ATOM 0 HD2 PRO A 38 -12.084 -5.226 1.450 1.00 0.00 H new ATOM 0 HD3 PRO A 38 -12.237 -4.038 2.729 1.00 0.00 H new ATOM 538 N ASP A 39 -9.384 -7.656 2.580 1.00 0.00 N ATOM 539 CA ASP A 39 -8.665 -8.745 1.940 1.00 0.00 C ATOM 540 C ASP A 39 -7.151 -8.536 1.818 1.00 0.00 C ATOM 541 O ASP A 39 -6.392 -9.505 1.843 1.00 0.00 O ATOM 542 CB ASP A 39 -9.214 -8.787 0.508 1.00 0.00 C ATOM 543 CG ASP A 39 -10.693 -9.168 0.459 1.00 0.00 C ATOM 544 OD1 ASP A 39 -11.503 -8.249 0.725 1.00 0.00 O ATOM 545 OD2 ASP A 39 -10.988 -10.354 0.198 1.00 0.00 O ATOM 0 H ASP A 39 -10.023 -7.237 1.904 1.00 0.00 H new ATOM 0 HA ASP A 39 -8.806 -9.644 2.540 1.00 0.00 H new ATOM 0 HB2 ASP A 39 -9.078 -7.811 0.041 1.00 0.00 H new ATOM 0 HB3 ASP A 39 -8.638 -9.504 -0.078 1.00 0.00 H new ATOM 550 N LEU A 40 -6.713 -7.284 1.647 1.00 0.00 N ATOM 551 CA LEU A 40 -5.307 -6.896 1.533 1.00 0.00 C ATOM 552 C LEU A 40 -4.638 -7.194 2.861 1.00 0.00 C ATOM 553 O LEU A 40 -5.291 -7.286 3.889 1.00 0.00 O ATOM 554 CB LEU A 40 -5.236 -5.409 1.087 1.00 0.00 C ATOM 555 CG LEU A 40 -4.092 -4.491 1.548 1.00 0.00 C ATOM 556 CD1 LEU A 40 -2.700 -4.914 1.098 1.00 0.00 C ATOM 557 CD2 LEU A 40 -4.258 -3.027 1.101 1.00 0.00 C ATOM 0 H LEU A 40 -7.349 -6.489 1.582 1.00 0.00 H new ATOM 0 HA LEU A 40 -4.766 -7.460 0.773 1.00 0.00 H new ATOM 0 HB2 LEU A 40 -5.228 -5.404 -0.003 1.00 0.00 H new ATOM 0 HB3 LEU A 40 -6.168 -4.938 1.401 1.00 0.00 H new ATOM 0 HG LEU A 40 -4.168 -4.584 2.631 1.00 0.00 H new ATOM 0 HD11 LEU A 40 -1.964 -4.203 1.474 1.00 0.00 H new ATOM 0 HD12 LEU A 40 -2.477 -5.907 1.489 1.00 0.00 H new ATOM 0 HD13 LEU A 40 -2.661 -4.935 0.009 1.00 0.00 H new ATOM 0 HD21 LEU A 40 -3.415 -2.438 1.462 1.00 0.00 H new ATOM 0 HD22 LEU A 40 -4.293 -2.981 0.013 1.00 0.00 H new ATOM 0 HD23 LEU A 40 -5.184 -2.624 1.512 1.00 0.00 H new ATOM 569 N VAL A 41 -3.321 -7.348 2.838 1.00 0.00 N ATOM 570 CA VAL A 41 -2.421 -7.516 3.951 1.00 0.00 C ATOM 571 C VAL A 41 -1.052 -6.982 3.526 1.00 0.00 C ATOM 572 O VAL A 41 -0.663 -7.121 2.361 1.00 0.00 O ATOM 573 CB VAL A 41 -2.344 -9.005 4.323 1.00 0.00 C ATOM 574 CG1 VAL A 41 -3.662 -9.537 4.863 1.00 0.00 C ATOM 575 CG2 VAL A 41 -1.960 -9.916 3.157 1.00 0.00 C ATOM 0 H VAL A 41 -2.817 -7.358 1.951 1.00 0.00 H new ATOM 0 HA VAL A 41 -2.769 -6.970 4.828 1.00 0.00 H new ATOM 0 HB VAL A 41 -1.564 -9.032 5.084 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -3.554 -10.593 5.111 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -3.939 -8.981 5.758 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -4.439 -9.419 4.108 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -1.927 -10.950 3.499 1.00 0.00 H new ATOM 0 HG22 VAL A 41 -2.699 -9.820 2.362 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -0.980 -9.628 2.778 1.00 0.00 H new ATOM 585 N GLN A 42 -0.304 -6.406 4.472 1.00 0.00 N ATOM 586 CA GLN A 42 1.108 -6.109 4.283 1.00 0.00 C ATOM 587 C GLN A 42 1.872 -7.411 4.509 1.00 0.00 C ATOM 588 O GLN A 42 2.388 -7.655 5.602 1.00 0.00 O ATOM 589 CB GLN A 42 1.564 -4.977 5.218 1.00 0.00 C ATOM 590 CG GLN A 42 3.038 -4.608 4.966 1.00 0.00 C ATOM 591 CD GLN A 42 3.826 -4.508 6.266 1.00 0.00 C ATOM 592 OE1 GLN A 42 4.108 -3.422 6.756 1.00 0.00 O ATOM 593 NE2 GLN A 42 4.175 -5.649 6.849 1.00 0.00 N ATOM 0 H GLN A 42 -0.665 -6.135 5.387 1.00 0.00 H new ATOM 0 HA GLN A 42 1.305 -5.744 3.275 1.00 0.00 H new ATOM 0 HB2 GLN A 42 0.935 -4.100 5.065 1.00 0.00 H new ATOM 0 HB3 GLN A 42 1.435 -5.285 6.256 1.00 0.00 H new ATOM 0 HG2 GLN A 42 3.495 -5.358 4.320 1.00 0.00 H new ATOM 0 HG3 GLN A 42 3.089 -3.657 4.436 1.00 0.00 H new ATOM 0 HE21 GLN A 42 3.926 -6.539 6.417 1.00 0.00 H new ATOM 0 HE22 GLN A 42 4.692 -5.635 7.728 1.00 0.00 H new ATOM 602 N VAL A 43 1.944 -8.225 3.452 1.00 0.00 N ATOM 603 CA VAL A 43 2.559 -9.547 3.438 1.00 0.00 C ATOM 604 C VAL A 43 3.994 -9.452 3.962 1.00 0.00 C ATOM 605 O VAL A 43 4.415 -10.280 4.768 1.00 0.00 O ATOM 606 CB VAL A 43 2.520 -10.168 2.027 1.00 0.00 C ATOM 607 CG1 VAL A 43 1.171 -10.827 1.741 1.00 0.00 C ATOM 608 CG2 VAL A 43 2.756 -9.156 0.895 1.00 0.00 C ATOM 0 H VAL A 43 1.557 -7.965 2.545 1.00 0.00 H new ATOM 0 HA VAL A 43 1.988 -10.205 4.093 1.00 0.00 H new ATOM 0 HB VAL A 43 3.332 -10.895 2.037 1.00 0.00 H new ATOM 0 HG11 VAL A 43 1.180 -11.254 0.738 1.00 0.00 H new ATOM 0 HG12 VAL A 43 0.990 -11.617 2.470 1.00 0.00 H new ATOM 0 HG13 VAL A 43 0.379 -10.081 1.811 1.00 0.00 H new ATOM 0 HG21 VAL A 43 2.714 -9.669 -0.066 1.00 0.00 H new ATOM 0 HG22 VAL A 43 1.986 -8.385 0.930 1.00 0.00 H new ATOM 0 HG23 VAL A 43 3.736 -8.695 1.017 1.00 0.00 H new ATOM 618 N HIS A 44 4.706 -8.395 3.564 1.00 0.00 N ATOM 619 CA HIS A 44 5.879 -7.887 4.250 1.00 0.00 C ATOM 620 C HIS A 44 6.024 -6.413 3.877 1.00 0.00 C ATOM 621 O HIS A 44 5.437 -5.959 2.892 1.00 0.00 O ATOM 622 CB HIS A 44 7.127 -8.688 3.853 1.00 0.00 C ATOM 623 CG HIS A 44 8.306 -8.480 4.776 1.00 0.00 C ATOM 624 ND1 HIS A 44 8.294 -8.592 6.151 1.00 0.00 N ATOM 625 CD2 HIS A 44 9.582 -8.157 4.397 1.00 0.00 C ATOM 626 CE1 HIS A 44 9.540 -8.326 6.586 1.00 0.00 C ATOM 627 NE2 HIS A 44 10.357 -8.062 5.556 1.00 0.00 N ATOM 0 H HIS A 44 4.469 -7.858 2.730 1.00 0.00 H new ATOM 0 HA HIS A 44 5.769 -7.990 5.330 1.00 0.00 H new ATOM 0 HB2 HIS A 44 6.875 -9.748 3.834 1.00 0.00 H new ATOM 0 HB3 HIS A 44 7.418 -8.411 2.840 1.00 0.00 H new ATOM 0 HD2 HIS A 44 9.927 -8.003 3.385 1.00 0.00 H new ATOM 0 HE1 HIS A 44 9.841 -8.325 7.623 1.00 0.00 H new ATOM 0 HE2 HIS A 44 11.350 -7.836 5.608 1.00 0.00 H new ATOM 635 N GLU A 45 6.804 -5.661 4.654 1.00 0.00 N ATOM 636 CA GLU A 45 7.295 -4.369 4.197 1.00 0.00 C ATOM 637 C GLU A 45 8.457 -4.617 3.203 1.00 0.00 C ATOM 638 O GLU A 45 8.766 -5.766 2.880 1.00 0.00 O ATOM 639 CB GLU A 45 7.563 -3.469 5.412 1.00 0.00 C ATOM 640 CG GLU A 45 8.843 -3.789 6.197 1.00 0.00 C ATOM 641 CD GLU A 45 10.001 -2.825 5.890 1.00 0.00 C ATOM 642 OE1 GLU A 45 9.949 -2.142 4.837 1.00 0.00 O ATOM 643 OE2 GLU A 45 10.920 -2.758 6.733 1.00 0.00 O ATOM 0 H GLU A 45 7.105 -5.924 5.593 1.00 0.00 H new ATOM 0 HA GLU A 45 6.567 -3.797 3.622 1.00 0.00 H new ATOM 0 HB2 GLU A 45 7.614 -2.434 5.073 1.00 0.00 H new ATOM 0 HB3 GLU A 45 6.713 -3.540 6.091 1.00 0.00 H new ATOM 0 HG2 GLU A 45 8.624 -3.755 7.264 1.00 0.00 H new ATOM 0 HG3 GLU A 45 9.157 -4.807 5.968 1.00 0.00 H new ATOM 650 N GLY A 46 9.068 -3.567 2.656 1.00 0.00 N ATOM 651 CA GLY A 46 9.893 -3.638 1.452 1.00 0.00 C ATOM 652 C GLY A 46 9.075 -4.005 0.195 1.00 0.00 C ATOM 653 O GLY A 46 8.045 -4.680 0.281 1.00 0.00 O ATOM 0 H GLY A 46 9.002 -2.626 3.045 1.00 0.00 H new ATOM 0 HA2 GLY A 46 10.384 -2.677 1.295 1.00 0.00 H new ATOM 0 HA3 GLY A 46 10.680 -4.378 1.598 1.00 0.00 H new ATOM 657 N PRO A 47 9.470 -3.528 -0.999 1.00 0.00 N ATOM 658 CA PRO A 47 8.679 -3.718 -2.211 1.00 0.00 C ATOM 659 C PRO A 47 8.912 -5.102 -2.829 1.00 0.00 C ATOM 660 O PRO A 47 9.985 -5.685 -2.672 1.00 0.00 O ATOM 661 CB PRO A 47 9.152 -2.600 -3.131 1.00 0.00 C ATOM 662 CG PRO A 47 10.634 -2.469 -2.786 1.00 0.00 C ATOM 663 CD PRO A 47 10.628 -2.688 -1.272 1.00 0.00 C ATOM 0 HA PRO A 47 7.606 -3.677 -2.022 1.00 0.00 H new ATOM 0 HB2 PRO A 47 9.004 -2.852 -4.181 1.00 0.00 H new ATOM 0 HB3 PRO A 47 8.612 -1.671 -2.947 1.00 0.00 H new ATOM 0 HG2 PRO A 47 11.241 -3.212 -3.303 1.00 0.00 H new ATOM 0 HG3 PRO A 47 11.031 -1.490 -3.055 1.00 0.00 H new ATOM 0 HD2 PRO A 47 11.548 -3.171 -0.943 1.00 0.00 H new ATOM 0 HD3 PRO A 47 10.558 -1.739 -0.740 1.00 0.00 H new ATOM 671 N CYS A 48 7.907 -5.617 -3.548 1.00 0.00 N ATOM 672 CA CYS A 48 8.046 -6.817 -4.370 1.00 0.00 C ATOM 673 C CYS A 48 8.560 -6.419 -5.748 1.00 0.00 C ATOM 674 O CYS A 48 9.718 -6.642 -6.095 1.00 0.00 O ATOM 675 CB CYS A 48 6.718 -7.583 -4.495 1.00 0.00 C ATOM 676 SG CYS A 48 6.219 -8.501 -3.014 1.00 0.00 S ATOM 0 H CYS A 48 6.973 -5.209 -3.573 1.00 0.00 H new ATOM 0 HA CYS A 48 8.757 -7.486 -3.886 1.00 0.00 H new ATOM 0 HB2 CYS A 48 5.930 -6.874 -4.747 1.00 0.00 H new ATOM 0 HB3 CYS A 48 6.796 -8.282 -5.328 1.00 0.00 H new