USER MOD reduce.3.24.130724 H: found=0, std=0, add=273, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 273 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 35 THR OG1 : rot -176:sc= -0.743 USER MOD Set 1.2: A 38 GLN : amide:sc=-0.00276 K(o=-0.75,f=-1.3) USER MOD Set 2.1: A 11 GLN : amide:sc= -4.61! C(o=-10!,f=-18!) USER MOD Set 2.2: A 12 GLN :FLIP amide:sc= 0 F(o=-11,f=-10) USER MOD Set 2.3: A 15 GLN : amide:sc= -0.676 K(o=-10,f=-17!) USER MOD Set 2.4: A 36 MET CE :methyl 178:sc= -5.19! (180deg=-3.99!) USER MOD Single : A 10 GLN : amide:sc= -0.0139 X(o=-0.014,f=-0.016) USER MOD Single : A 14 GLN :FLIP amide:sc= -0.0381 F(o=-0.58,f=-0.038) USER MOD Single : A 17 MET CE :methyl -177:sc= -2.1 (180deg=-2.18) USER MOD Single : A 19 MET CE :methyl -154:sc= -0.0199 (180deg=-0.386) USER MOD Single : A 22 THR OG1 : rot 24:sc= 0.14 USER MOD Single : A 25 HIS : no HD1:sc= -11! C(o=-11!,f=-11!) USER MOD Single : A 27 MET CE :methyl 176:sc= -3.68! (180deg=-3.96!) USER MOD Single : A 32 ASN :FLIP amide:sc= -0.635 F(o=-2.1,f=-0.63) USER MOD Single : A 33 THR OG1 : rot -7:sc= -0.808 USER MOD Single : A 34 SER OG : rot 180:sc= 0 USER MOD Single : A 40 THR OG1 : rot 180:sc= 0.105 USER MOD Single : A 42 TYR OH : rot 180:sc= -1.48 USER MOD ----------------------------------------------------------------- ATOM 96 N GLN A 10 -2.929 2.150 -8.283 1.00 0.00 N ATOM 97 CA GLN A 10 -2.487 0.909 -8.896 1.00 0.00 C ATOM 98 C GLN A 10 -0.979 0.732 -8.707 1.00 0.00 C ATOM 99 O GLN A 10 -0.524 -0.326 -8.274 1.00 0.00 O ATOM 100 CB GLN A 10 -2.862 0.866 -10.379 1.00 0.00 C ATOM 101 CG GLN A 10 -4.336 0.495 -10.560 1.00 0.00 C ATOM 102 CD GLN A 10 -5.073 1.562 -11.372 1.00 0.00 C ATOM 103 OE1 GLN A 10 -4.680 1.926 -12.469 1.00 0.00 O ATOM 104 NE2 GLN A 10 -6.161 2.041 -10.775 1.00 0.00 N ATOM 0 HA GLN A 10 -2.996 0.081 -8.402 1.00 0.00 H new ATOM 0 HB2 GLN A 10 -2.669 1.837 -10.835 1.00 0.00 H new ATOM 0 HB3 GLN A 10 -2.234 0.140 -10.896 1.00 0.00 H new ATOM 0 HG2 GLN A 10 -4.413 -0.469 -11.064 1.00 0.00 H new ATOM 0 HG3 GLN A 10 -4.809 0.384 -9.584 1.00 0.00 H new ATOM 0 HE21 GLN A 10 -6.434 1.692 -9.856 1.00 0.00 H new ATOM 0 HE22 GLN A 10 -6.722 2.757 -11.236 1.00 0.00 H new ATOM 113 N GLN A 11 -0.245 1.783 -9.041 1.00 0.00 N ATOM 114 CA GLN A 11 1.202 1.757 -8.913 1.00 0.00 C ATOM 115 C GLN A 11 1.607 1.107 -7.589 1.00 0.00 C ATOM 116 O GLN A 11 2.109 -0.016 -7.572 1.00 0.00 O ATOM 117 CB GLN A 11 1.789 3.165 -9.035 1.00 0.00 C ATOM 118 CG GLN A 11 3.238 3.115 -9.522 1.00 0.00 C ATOM 119 CD GLN A 11 4.125 2.361 -8.528 1.00 0.00 C ATOM 120 OE1 GLN A 11 4.569 1.251 -8.770 1.00 0.00 O ATOM 121 NE2 GLN A 11 4.356 3.025 -7.398 1.00 0.00 N ATOM 0 H GLN A 11 -0.626 2.658 -9.400 1.00 0.00 H new ATOM 0 HA GLN A 11 1.608 1.158 -9.728 1.00 0.00 H new ATOM 0 HB2 GLN A 11 1.189 3.754 -9.728 1.00 0.00 H new ATOM 0 HB3 GLN A 11 1.744 3.667 -8.068 1.00 0.00 H new ATOM 0 HG2 GLN A 11 3.281 2.628 -10.496 1.00 0.00 H new ATOM 0 HG3 GLN A 11 3.616 4.129 -9.656 1.00 0.00 H new ATOM 0 HE21 GLN A 11 3.953 3.952 -7.260 1.00 0.00 H new ATOM 0 HE22 GLN A 11 4.936 2.607 -6.670 1.00 0.00 H new ATOM 130 N GLN A 12 1.372 1.840 -6.510 1.00 0.00 N ATOM 131 CA GLN A 12 1.706 1.349 -5.184 1.00 0.00 C ATOM 132 C GLN A 12 1.107 -0.042 -4.968 1.00 0.00 C ATOM 133 O GLN A 12 1.802 -0.959 -4.531 1.00 0.00 O ATOM 134 CB GLN A 12 1.233 2.323 -4.104 1.00 0.00 C ATOM 135 CG GLN A 12 2.277 3.414 -3.854 1.00 0.00 C ATOM 136 CD GLN A 12 1.820 4.754 -4.433 1.00 0.00 C ATOM 137 OE1 GLN A 12 1.971 4.854 -5.750 1.00 0.00 O flip ATOM 138 NE2 GLN A 12 1.360 5.639 -3.730 1.00 0.00 N flip ATOM 0 H GLN A 12 0.954 2.770 -6.527 1.00 0.00 H new ATOM 0 HA GLN A 12 2.791 1.273 -5.108 1.00 0.00 H new ATOM 0 HB2 GLN A 12 0.291 2.779 -4.408 1.00 0.00 H new ATOM 0 HB3 GLN A 12 1.040 1.780 -3.179 1.00 0.00 H new ATOM 0 HG2 GLN A 12 2.451 3.517 -2.783 1.00 0.00 H new ATOM 0 HG3 GLN A 12 3.226 3.124 -4.305 1.00 0.00 H new ATOM 0 HE21 GLN A 12 1.271 5.497 -2.724 1.00 0.00 H new ATOM 0 HE22 GLN A 12 1.064 6.521 -4.149 1.00 0.00 H new ATOM 147 N LEU A 13 -0.175 -0.156 -5.282 1.00 0.00 N ATOM 148 CA LEU A 13 -0.874 -1.420 -5.128 1.00 0.00 C ATOM 149 C LEU A 13 -0.032 -2.542 -5.739 1.00 0.00 C ATOM 150 O LEU A 13 0.378 -3.466 -5.039 1.00 0.00 O ATOM 151 CB LEU A 13 -2.287 -1.325 -5.708 1.00 0.00 C ATOM 152 CG LEU A 13 -3.016 -2.653 -5.919 1.00 0.00 C ATOM 153 CD1 LEU A 13 -3.837 -3.030 -4.684 1.00 0.00 C ATOM 154 CD2 LEU A 13 -3.871 -2.614 -7.186 1.00 0.00 C ATOM 0 H LEU A 13 -0.748 0.607 -5.643 1.00 0.00 H new ATOM 0 HA LEU A 13 -1.003 -1.658 -4.072 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -2.889 -0.704 -5.045 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -2.231 -0.808 -6.666 1.00 0.00 H new ATOM 0 HG LEU A 13 -2.269 -3.434 -6.059 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -4.345 -3.978 -4.860 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -3.175 -3.128 -3.823 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -4.576 -2.253 -4.487 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -4.378 -3.570 -7.312 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -4.612 -1.819 -7.101 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -3.233 -2.425 -8.050 1.00 0.00 H new ATOM 166 N GLN A 14 0.199 -2.424 -7.038 1.00 0.00 N ATOM 167 CA GLN A 14 0.985 -3.417 -7.751 1.00 0.00 C ATOM 168 C GLN A 14 2.373 -3.548 -7.121 1.00 0.00 C ATOM 169 O GLN A 14 2.852 -4.657 -6.891 1.00 0.00 O ATOM 170 CB GLN A 14 1.087 -3.070 -9.238 1.00 0.00 C ATOM 171 CG GLN A 14 0.346 -4.099 -10.093 1.00 0.00 C ATOM 172 CD GLN A 14 1.128 -5.412 -10.173 1.00 0.00 C ATOM 173 OE1 GLN A 14 0.778 -6.307 -9.254 1.00 0.00 O flip ATOM 174 NE2 GLN A 14 1.992 -5.599 -11.013 1.00 0.00 N flip ATOM 0 H GLN A 14 -0.144 -1.656 -7.615 1.00 0.00 H new ATOM 0 HA GLN A 14 0.479 -4.379 -7.670 1.00 0.00 H new ATOM 0 HB2 GLN A 14 0.670 -2.078 -9.413 1.00 0.00 H new ATOM 0 HB3 GLN A 14 2.135 -3.032 -9.535 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -0.641 -4.285 -9.670 1.00 0.00 H new ATOM 0 HG3 GLN A 14 0.193 -3.701 -11.096 1.00 0.00 H new ATOM 0 HE21 GLN A 14 2.211 -4.869 -11.690 1.00 0.00 H new ATOM 0 HE22 GLN A 14 2.495 -6.486 -11.038 1.00 0.00 H new ATOM 183 N GLN A 15 2.980 -2.399 -6.862 1.00 0.00 N ATOM 184 CA GLN A 15 4.304 -2.372 -6.263 1.00 0.00 C ATOM 185 C GLN A 15 4.375 -3.345 -5.085 1.00 0.00 C ATOM 186 O GLN A 15 5.238 -4.221 -5.049 1.00 0.00 O ATOM 187 CB GLN A 15 4.679 -0.954 -5.827 1.00 0.00 C ATOM 188 CG GLN A 15 5.657 -0.316 -6.816 1.00 0.00 C ATOM 189 CD GLN A 15 7.106 -0.618 -6.427 1.00 0.00 C ATOM 190 OE1 GLN A 15 7.507 -0.491 -5.282 1.00 0.00 O ATOM 191 NE2 GLN A 15 7.865 -1.024 -7.441 1.00 0.00 N ATOM 0 H GLN A 15 2.580 -1.481 -7.056 1.00 0.00 H new ATOM 0 HA GLN A 15 5.027 -2.690 -7.014 1.00 0.00 H new ATOM 0 HB2 GLN A 15 3.780 -0.343 -5.754 1.00 0.00 H new ATOM 0 HB3 GLN A 15 5.127 -0.982 -4.834 1.00 0.00 H new ATOM 0 HG2 GLN A 15 5.461 -0.691 -7.820 1.00 0.00 H new ATOM 0 HG3 GLN A 15 5.501 0.762 -6.843 1.00 0.00 H new ATOM 0 HE21 GLN A 15 7.465 -1.109 -8.375 1.00 0.00 H new ATOM 0 HE22 GLN A 15 8.847 -1.251 -7.284 1.00 0.00 H new ATOM 200 N LEU A 16 3.455 -3.159 -4.149 1.00 0.00 N ATOM 201 CA LEU A 16 3.402 -4.009 -2.972 1.00 0.00 C ATOM 202 C LEU A 16 2.968 -5.417 -3.385 1.00 0.00 C ATOM 203 O LEU A 16 3.677 -6.389 -3.128 1.00 0.00 O ATOM 204 CB LEU A 16 2.511 -3.382 -1.898 1.00 0.00 C ATOM 205 CG LEU A 16 2.747 -1.897 -1.614 1.00 0.00 C ATOM 206 CD1 LEU A 16 1.609 -1.312 -0.776 1.00 0.00 C ATOM 207 CD2 LEU A 16 4.113 -1.675 -0.961 1.00 0.00 C ATOM 0 H LEU A 16 2.740 -2.432 -4.182 1.00 0.00 H new ATOM 0 HA LEU A 16 4.391 -4.098 -2.522 1.00 0.00 H new ATOM 0 HB2 LEU A 16 1.471 -3.514 -2.195 1.00 0.00 H new ATOM 0 HB3 LEU A 16 2.650 -3.936 -0.970 1.00 0.00 H new ATOM 0 HG LEU A 16 2.754 -1.363 -2.564 1.00 0.00 H new ATOM 0 HD11 LEU A 16 1.801 -0.256 -0.588 1.00 0.00 H new ATOM 0 HD12 LEU A 16 0.668 -1.419 -1.315 1.00 0.00 H new ATOM 0 HD13 LEU A 16 1.546 -1.844 0.174 1.00 0.00 H new ATOM 0 HD21 LEU A 16 4.256 -0.612 -0.769 1.00 0.00 H new ATOM 0 HD22 LEU A 16 4.160 -2.223 -0.020 1.00 0.00 H new ATOM 0 HD23 LEU A 16 4.898 -2.032 -1.628 1.00 0.00 H new ATOM 219 N MET A 17 1.807 -5.483 -4.019 1.00 0.00 N ATOM 220 CA MET A 17 1.271 -6.756 -4.471 1.00 0.00 C ATOM 221 C MET A 17 2.365 -7.617 -5.104 1.00 0.00 C ATOM 222 O MET A 17 2.277 -8.844 -5.094 1.00 0.00 O ATOM 223 CB MET A 17 0.159 -6.508 -5.492 1.00 0.00 C ATOM 224 CG MET A 17 -1.143 -6.104 -4.798 1.00 0.00 C ATOM 225 SD MET A 17 -2.312 -7.452 -4.860 1.00 0.00 S ATOM 226 CE MET A 17 -2.984 -7.205 -6.494 1.00 0.00 C ATOM 0 H MET A 17 1.222 -4.675 -4.231 1.00 0.00 H new ATOM 0 HA MET A 17 0.871 -7.288 -3.608 1.00 0.00 H new ATOM 0 HB2 MET A 17 0.465 -5.724 -6.184 1.00 0.00 H new ATOM 0 HB3 MET A 17 -0.004 -7.409 -6.083 1.00 0.00 H new ATOM 0 HG2 MET A 17 -0.943 -5.833 -3.761 1.00 0.00 H new ATOM 0 HG3 MET A 17 -1.565 -5.223 -5.282 1.00 0.00 H new ATOM 0 HE1 MET A 17 -3.773 -7.934 -6.677 1.00 0.00 H new ATOM 0 HE2 MET A 17 -3.395 -6.198 -6.570 1.00 0.00 H new ATOM 0 HE3 MET A 17 -2.195 -7.331 -7.235 1.00 0.00 H new ATOM 236 N ASP A 18 3.370 -6.941 -5.641 1.00 0.00 N ATOM 237 CA ASP A 18 4.479 -7.630 -6.278 1.00 0.00 C ATOM 238 C ASP A 18 5.305 -8.353 -5.212 1.00 0.00 C ATOM 239 O ASP A 18 5.646 -9.523 -5.374 1.00 0.00 O ATOM 240 CB ASP A 18 5.399 -6.642 -7.000 1.00 0.00 C ATOM 241 CG ASP A 18 5.854 -7.082 -8.392 1.00 0.00 C ATOM 242 OD1 ASP A 18 6.772 -7.929 -8.448 1.00 0.00 O ATOM 243 OD2 ASP A 18 5.274 -6.562 -9.370 1.00 0.00 O ATOM 0 H ASP A 18 3.439 -5.923 -5.648 1.00 0.00 H new ATOM 0 HA ASP A 18 4.068 -8.335 -7.001 1.00 0.00 H new ATOM 0 HB2 ASP A 18 4.883 -5.686 -7.088 1.00 0.00 H new ATOM 0 HB3 ASP A 18 6.281 -6.472 -6.383 1.00 0.00 H new ATOM 248 N MET A 19 5.603 -7.625 -4.146 1.00 0.00 N ATOM 249 CA MET A 19 6.382 -8.182 -3.053 1.00 0.00 C ATOM 250 C MET A 19 5.809 -9.527 -2.601 1.00 0.00 C ATOM 251 O MET A 19 6.549 -10.403 -2.155 1.00 0.00 O ATOM 252 CB MET A 19 6.382 -7.205 -1.875 1.00 0.00 C ATOM 253 CG MET A 19 7.341 -6.041 -2.129 1.00 0.00 C ATOM 254 SD MET A 19 8.588 -5.987 -0.853 1.00 0.00 S ATOM 255 CE MET A 19 7.567 -5.610 0.562 1.00 0.00 C ATOM 0 H MET A 19 5.319 -6.654 -4.016 1.00 0.00 H new ATOM 0 HA MET A 19 7.402 -8.342 -3.403 1.00 0.00 H new ATOM 0 HB2 MET A 19 5.374 -6.822 -1.715 1.00 0.00 H new ATOM 0 HB3 MET A 19 6.672 -7.728 -0.964 1.00 0.00 H new ATOM 0 HG2 MET A 19 7.813 -6.154 -3.105 1.00 0.00 H new ATOM 0 HG3 MET A 19 6.788 -5.102 -2.149 1.00 0.00 H new ATOM 0 HE1 MET A 19 8.165 -5.099 1.316 1.00 0.00 H new ATOM 0 HE2 MET A 19 6.743 -4.966 0.255 1.00 0.00 H new ATOM 0 HE3 MET A 19 7.169 -6.535 0.980 1.00 0.00 H new ATOM 265 N GLY A 20 4.496 -9.649 -2.733 1.00 0.00 N ATOM 266 CA GLY A 20 3.816 -10.873 -2.344 1.00 0.00 C ATOM 267 C GLY A 20 2.837 -10.614 -1.197 1.00 0.00 C ATOM 268 O GLY A 20 3.048 -11.080 -0.078 1.00 0.00 O ATOM 0 H GLY A 20 3.885 -8.921 -3.104 1.00 0.00 H new ATOM 0 HA2 GLY A 20 3.279 -11.283 -3.200 1.00 0.00 H new ATOM 0 HA3 GLY A 20 4.549 -11.620 -2.040 1.00 0.00 H new ATOM 272 N PHE A 21 1.785 -9.873 -1.515 1.00 0.00 N ATOM 273 CA PHE A 21 0.773 -9.547 -0.525 1.00 0.00 C ATOM 274 C PHE A 21 -0.634 -9.723 -1.101 1.00 0.00 C ATOM 275 O PHE A 21 -0.793 -9.974 -2.295 1.00 0.00 O ATOM 276 CB PHE A 21 0.975 -8.080 -0.144 1.00 0.00 C ATOM 277 CG PHE A 21 2.028 -7.859 0.944 1.00 0.00 C ATOM 278 CD1 PHE A 21 1.999 -8.606 2.080 1.00 0.00 C ATOM 279 CD2 PHE A 21 2.992 -6.914 0.776 1.00 0.00 C ATOM 280 CE1 PHE A 21 2.975 -8.401 3.090 1.00 0.00 C ATOM 281 CE2 PHE A 21 3.968 -6.709 1.786 1.00 0.00 C ATOM 282 CZ PHE A 21 3.940 -7.457 2.922 1.00 0.00 C ATOM 0 H PHE A 21 1.612 -9.489 -2.444 1.00 0.00 H new ATOM 0 HA PHE A 21 0.870 -10.208 0.337 1.00 0.00 H new ATOM 0 HB2 PHE A 21 1.264 -7.521 -1.034 1.00 0.00 H new ATOM 0 HB3 PHE A 21 0.024 -7.669 0.196 1.00 0.00 H new ATOM 0 HD1 PHE A 21 1.233 -9.356 2.214 1.00 0.00 H new ATOM 0 HD2 PHE A 21 3.015 -6.320 -0.126 1.00 0.00 H new ATOM 0 HE1 PHE A 21 2.952 -8.995 3.992 1.00 0.00 H new ATOM 0 HE2 PHE A 21 4.733 -5.959 1.653 1.00 0.00 H new ATOM 0 HZ PHE A 21 4.683 -7.301 3.690 1.00 0.00 H new ATOM 292 N THR A 22 -1.619 -9.584 -0.226 1.00 0.00 N ATOM 293 CA THR A 22 -3.007 -9.724 -0.633 1.00 0.00 C ATOM 294 C THR A 22 -3.576 -8.370 -1.062 1.00 0.00 C ATOM 295 O THR A 22 -3.451 -7.383 -0.339 1.00 0.00 O ATOM 296 CB THR A 22 -3.776 -10.367 0.522 1.00 0.00 C ATOM 297 OG1 THR A 22 -3.522 -9.507 1.630 1.00 0.00 O ATOM 298 CG2 THR A 22 -3.177 -11.709 0.949 1.00 0.00 C ATOM 0 H THR A 22 -1.484 -9.376 0.763 1.00 0.00 H new ATOM 0 HA THR A 22 -3.100 -10.372 -1.505 1.00 0.00 H new ATOM 0 HB THR A 22 -4.816 -10.509 0.230 1.00 0.00 H new ATOM 0 HG1 THR A 22 -3.284 -8.614 1.303 1.00 0.00 H new ATOM 0 HG21 THR A 22 -3.760 -12.123 1.772 1.00 0.00 H new ATOM 0 HG22 THR A 22 -3.197 -12.401 0.107 1.00 0.00 H new ATOM 0 HG23 THR A 22 -2.147 -11.561 1.273 1.00 0.00 H new ATOM 306 N ARG A 23 -4.189 -8.367 -2.237 1.00 0.00 N ATOM 307 CA ARG A 23 -4.777 -7.151 -2.771 1.00 0.00 C ATOM 308 C ARG A 23 -5.684 -6.497 -1.727 1.00 0.00 C ATOM 309 O ARG A 23 -5.720 -5.273 -1.609 1.00 0.00 O ATOM 310 CB ARG A 23 -5.592 -7.442 -4.033 1.00 0.00 C ATOM 311 CG ARG A 23 -6.193 -6.157 -4.606 1.00 0.00 C ATOM 312 CD ARG A 23 -6.321 -6.242 -6.128 1.00 0.00 C ATOM 313 NE ARG A 23 -6.727 -4.929 -6.677 1.00 0.00 N ATOM 314 CZ ARG A 23 -6.602 -4.582 -7.965 1.00 0.00 C ATOM 315 NH1 ARG A 23 -6.083 -5.448 -8.845 1.00 0.00 N ATOM 316 NH2 ARG A 23 -6.998 -3.368 -8.373 1.00 0.00 N ATOM 0 H ARG A 23 -4.291 -9.188 -2.834 1.00 0.00 H new ATOM 0 HA ARG A 23 -3.962 -6.473 -3.026 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -4.955 -7.915 -4.781 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -6.389 -8.148 -3.801 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -7.174 -5.982 -4.164 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -5.566 -5.307 -4.337 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -5.371 -6.549 -6.564 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -7.056 -7.001 -6.397 1.00 0.00 H new ATOM 0 HE ARG A 23 -7.127 -4.245 -6.034 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -5.783 -6.372 -8.535 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -5.988 -5.183 -9.826 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -7.394 -2.709 -7.703 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -6.903 -3.103 -9.353 1.00 0.00 H new ATOM 330 N GLU A 24 -6.395 -7.342 -0.994 1.00 0.00 N ATOM 331 CA GLU A 24 -7.299 -6.862 0.036 1.00 0.00 C ATOM 332 C GLU A 24 -6.587 -5.852 0.939 1.00 0.00 C ATOM 333 O GLU A 24 -6.938 -4.673 0.955 1.00 0.00 O ATOM 334 CB GLU A 24 -7.865 -8.024 0.855 1.00 0.00 C ATOM 335 CG GLU A 24 -9.363 -7.840 1.106 1.00 0.00 C ATOM 336 CD GLU A 24 -10.177 -8.908 0.372 1.00 0.00 C ATOM 337 OE1 GLU A 24 -9.777 -10.088 0.462 1.00 0.00 O ATOM 338 OE2 GLU A 24 -11.182 -8.519 -0.262 1.00 0.00 O ATOM 0 H GLU A 24 -6.363 -8.357 -1.094 1.00 0.00 H new ATOM 0 HA GLU A 24 -8.136 -6.360 -0.449 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -7.694 -8.962 0.328 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -7.339 -8.093 1.807 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -9.566 -7.894 2.176 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -9.672 -6.849 0.773 1.00 0.00 H new ATOM 345 N HIS A 25 -5.599 -6.351 1.668 1.00 0.00 N ATOM 346 CA HIS A 25 -4.835 -5.507 2.570 1.00 0.00 C ATOM 347 C HIS A 25 -4.179 -4.373 1.780 1.00 0.00 C ATOM 348 O HIS A 25 -4.295 -3.206 2.151 1.00 0.00 O ATOM 349 CB HIS A 25 -3.825 -6.337 3.365 1.00 0.00 C ATOM 350 CG HIS A 25 -3.578 -5.828 4.765 1.00 0.00 C ATOM 351 ND1 HIS A 25 -2.388 -5.236 5.149 1.00 0.00 N ATOM 352 CD2 HIS A 25 -4.382 -5.829 5.868 1.00 0.00 C ATOM 353 CE1 HIS A 25 -2.481 -4.900 6.428 1.00 0.00 C ATOM 354 NE2 HIS A 25 -3.717 -5.269 6.871 1.00 0.00 N ATOM 0 H HIS A 25 -5.310 -7.329 1.652 1.00 0.00 H new ATOM 0 HA HIS A 25 -5.503 -5.054 3.303 1.00 0.00 H new ATOM 0 HB2 HIS A 25 -4.180 -7.366 3.421 1.00 0.00 H new ATOM 0 HB3 HIS A 25 -2.879 -6.355 2.824 1.00 0.00 H new ATOM 0 HD2 HIS A 25 -5.388 -6.219 5.916 1.00 0.00 H new ATOM 0 HE1 HIS A 25 -1.713 -4.419 7.016 1.00 0.00 H new ATOM 0 HE2 HIS A 25 -4.072 -5.136 7.818 1.00 0.00 H new ATOM 362 N ALA A 26 -3.505 -4.755 0.706 1.00 0.00 N ATOM 363 CA ALA A 26 -2.831 -3.785 -0.140 1.00 0.00 C ATOM 364 C ALA A 26 -3.747 -2.578 -0.354 1.00 0.00 C ATOM 365 O ALA A 26 -3.373 -1.448 -0.044 1.00 0.00 O ATOM 366 CB ALA A 26 -2.426 -4.449 -1.457 1.00 0.00 C ATOM 0 H ALA A 26 -3.411 -5.724 0.402 1.00 0.00 H new ATOM 0 HA ALA A 26 -1.919 -3.427 0.338 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -1.920 -3.721 -2.091 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -1.753 -5.282 -1.253 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -3.316 -4.818 -1.967 1.00 0.00 H new ATOM 372 N MET A 27 -4.929 -2.859 -0.882 1.00 0.00 N ATOM 373 CA MET A 27 -5.902 -1.810 -1.141 1.00 0.00 C ATOM 374 C MET A 27 -6.127 -0.951 0.106 1.00 0.00 C ATOM 375 O MET A 27 -5.808 0.237 0.111 1.00 0.00 O ATOM 376 CB MET A 27 -7.227 -2.439 -1.574 1.00 0.00 C ATOM 377 CG MET A 27 -7.381 -2.400 -3.096 1.00 0.00 C ATOM 378 SD MET A 27 -7.873 -0.765 -3.618 1.00 0.00 S ATOM 379 CE MET A 27 -9.522 -0.705 -2.937 1.00 0.00 C ATOM 0 H MET A 27 -5.236 -3.798 -1.138 1.00 0.00 H new ATOM 0 HA MET A 27 -5.517 -1.170 -1.935 1.00 0.00 H new ATOM 0 HB2 MET A 27 -7.275 -3.471 -1.226 1.00 0.00 H new ATOM 0 HB3 MET A 27 -8.056 -1.907 -1.107 1.00 0.00 H new ATOM 0 HG2 MET A 27 -6.440 -2.675 -3.572 1.00 0.00 H new ATOM 0 HG3 MET A 27 -8.124 -3.131 -3.413 1.00 0.00 H new ATOM 0 HE1 MET A 27 -9.952 0.282 -3.111 1.00 0.00 H new ATOM 0 HE2 MET A 27 -10.142 -1.461 -3.419 1.00 0.00 H new ATOM 0 HE3 MET A 27 -9.480 -0.899 -1.865 1.00 0.00 H new ATOM 389 N GLU A 28 -6.674 -1.586 1.132 1.00 0.00 N ATOM 390 CA GLU A 28 -6.946 -0.895 2.381 1.00 0.00 C ATOM 391 C GLU A 28 -5.704 -0.130 2.845 1.00 0.00 C ATOM 392 O GLU A 28 -5.807 1.005 3.306 1.00 0.00 O ATOM 393 CB GLU A 28 -7.421 -1.874 3.457 1.00 0.00 C ATOM 394 CG GLU A 28 -7.730 -1.142 4.764 1.00 0.00 C ATOM 395 CD GLU A 28 -9.123 -0.510 4.722 1.00 0.00 C ATOM 396 OE1 GLU A 28 -9.267 0.498 3.997 1.00 0.00 O ATOM 397 OE2 GLU A 28 -10.012 -1.049 5.417 1.00 0.00 O ATOM 0 H GLU A 28 -6.936 -2.572 1.124 1.00 0.00 H new ATOM 0 HA GLU A 28 -7.748 -0.177 2.210 1.00 0.00 H new ATOM 0 HB2 GLU A 28 -8.312 -2.398 3.110 1.00 0.00 H new ATOM 0 HB3 GLU A 28 -6.654 -2.629 3.631 1.00 0.00 H new ATOM 0 HG2 GLU A 28 -7.668 -1.840 5.599 1.00 0.00 H new ATOM 0 HG3 GLU A 28 -6.981 -0.369 4.938 1.00 0.00 H new ATOM 404 N ALA A 29 -4.560 -0.783 2.706 1.00 0.00 N ATOM 405 CA ALA A 29 -3.300 -0.179 3.105 1.00 0.00 C ATOM 406 C ALA A 29 -3.223 1.244 2.548 1.00 0.00 C ATOM 407 O ALA A 29 -3.312 2.214 3.299 1.00 0.00 O ATOM 408 CB ALA A 29 -2.140 -1.055 2.630 1.00 0.00 C ATOM 0 H ALA A 29 -4.479 -1.725 2.323 1.00 0.00 H new ATOM 0 HA ALA A 29 -3.233 -0.112 4.191 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -1.195 -0.601 2.930 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -2.225 -2.045 3.077 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -2.172 -1.143 1.544 1.00 0.00 H new ATOM 414 N LEU A 30 -3.059 1.323 1.236 1.00 0.00 N ATOM 415 CA LEU A 30 -2.968 2.611 0.570 1.00 0.00 C ATOM 416 C LEU A 30 -4.088 3.522 1.076 1.00 0.00 C ATOM 417 O LEU A 30 -3.823 4.572 1.660 1.00 0.00 O ATOM 418 CB LEU A 30 -2.964 2.429 -0.950 1.00 0.00 C ATOM 419 CG LEU A 30 -1.594 2.208 -1.594 1.00 0.00 C ATOM 420 CD1 LEU A 30 -1.700 1.272 -2.800 1.00 0.00 C ATOM 421 CD2 LEU A 30 -0.938 3.542 -1.960 1.00 0.00 C ATOM 0 H LEU A 30 -2.987 0.516 0.616 1.00 0.00 H new ATOM 0 HA LEU A 30 -2.024 3.099 0.813 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -3.601 1.579 -1.196 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -3.419 3.310 -1.403 1.00 0.00 H new ATOM 0 HG LEU A 30 -0.948 1.721 -0.864 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -0.712 1.132 -3.239 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -2.095 0.308 -2.479 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -2.368 1.709 -3.542 1.00 0.00 H new ATOM 0 HD21 LEU A 30 0.034 3.356 -2.416 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -1.573 4.078 -2.665 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -0.808 4.143 -1.060 1.00 0.00 H new ATOM 433 N LEU A 31 -5.316 3.088 0.835 1.00 0.00 N ATOM 434 CA LEU A 31 -6.478 3.851 1.259 1.00 0.00 C ATOM 435 C LEU A 31 -6.226 4.420 2.657 1.00 0.00 C ATOM 436 O LEU A 31 -6.351 5.624 2.873 1.00 0.00 O ATOM 437 CB LEU A 31 -7.744 2.998 1.161 1.00 0.00 C ATOM 438 CG LEU A 31 -8.253 2.713 -0.253 1.00 0.00 C ATOM 439 CD1 LEU A 31 -8.579 1.228 -0.429 1.00 0.00 C ATOM 440 CD2 LEU A 31 -9.446 3.606 -0.598 1.00 0.00 C ATOM 0 H LEU A 31 -5.532 2.217 0.351 1.00 0.00 H new ATOM 0 HA LEU A 31 -6.641 4.699 0.594 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -7.556 2.046 1.657 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -8.538 3.496 1.718 1.00 0.00 H new ATOM 0 HG LEU A 31 -7.457 2.954 -0.957 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -8.939 1.052 -1.443 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -7.681 0.635 -0.255 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -9.350 0.938 0.285 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -9.788 3.382 -1.609 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -10.255 3.421 0.108 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -9.146 4.652 -0.540 1.00 0.00 H new ATOM 452 N ASN A 32 -5.875 3.526 3.570 1.00 0.00 N ATOM 453 CA ASN A 32 -5.604 3.924 4.941 1.00 0.00 C ATOM 454 C ASN A 32 -4.436 4.912 4.960 1.00 0.00 C ATOM 455 O ASN A 32 -4.568 6.025 5.467 1.00 0.00 O ATOM 456 CB ASN A 32 -5.215 2.717 5.798 1.00 0.00 C ATOM 457 CG ASN A 32 -6.417 2.198 6.590 1.00 0.00 C ATOM 458 OD1 ASN A 32 -7.402 1.726 5.832 1.00 0.00 O flip ATOM 459 ND2 ASN A 32 -6.447 2.224 7.810 1.00 0.00 N flip ATOM 0 H ASN A 32 -5.772 2.528 3.387 1.00 0.00 H new ATOM 0 HA ASN A 32 -6.509 4.378 5.345 1.00 0.00 H new ATOM 0 HB2 ASN A 32 -4.825 1.924 5.160 1.00 0.00 H new ATOM 0 HB3 ASN A 32 -4.416 2.996 6.484 1.00 0.00 H new ATOM 0 HD21 ASN A 32 -5.655 2.600 8.332 1.00 0.00 H new ATOM 0 HD22 ASN A 32 -7.264 1.869 8.308 1.00 0.00 H new ATOM 466 N THR A 33 -3.320 4.471 4.400 1.00 0.00 N ATOM 467 CA THR A 33 -2.130 5.303 4.346 1.00 0.00 C ATOM 468 C THR A 33 -2.325 6.448 3.351 1.00 0.00 C ATOM 469 O THR A 33 -3.454 6.857 3.083 1.00 0.00 O ATOM 470 CB THR A 33 -0.939 4.403 4.010 1.00 0.00 C ATOM 471 OG1 THR A 33 -1.208 3.949 2.686 1.00 0.00 O ATOM 472 CG2 THR A 33 -0.918 3.122 4.846 1.00 0.00 C ATOM 0 H THR A 33 -3.214 3.548 3.979 1.00 0.00 H new ATOM 0 HA THR A 33 -1.936 5.779 5.307 1.00 0.00 H new ATOM 0 HB THR A 33 -0.012 4.955 4.168 1.00 0.00 H new ATOM 0 HG1 THR A 33 -2.106 4.235 2.418 1.00 0.00 H new ATOM 0 HG21 THR A 33 -0.053 2.520 4.568 1.00 0.00 H new ATOM 0 HG22 THR A 33 -0.856 3.379 5.904 1.00 0.00 H new ATOM 0 HG23 THR A 33 -1.830 2.553 4.663 1.00 0.00 H new ATOM 480 N SER A 34 -1.208 6.934 2.830 1.00 0.00 N ATOM 481 CA SER A 34 -1.242 8.025 1.870 1.00 0.00 C ATOM 482 C SER A 34 -0.045 7.926 0.923 1.00 0.00 C ATOM 483 O SER A 34 -0.196 8.057 -0.291 1.00 0.00 O ATOM 484 CB SER A 34 -1.248 9.381 2.578 1.00 0.00 C ATOM 485 OG SER A 34 -1.645 10.436 1.707 1.00 0.00 O ATOM 0 H SER A 34 -0.273 6.592 3.054 1.00 0.00 H new ATOM 0 HA SER A 34 -2.162 7.943 1.292 1.00 0.00 H new ATOM 0 HB2 SER A 34 -1.925 9.341 3.431 1.00 0.00 H new ATOM 0 HB3 SER A 34 -0.253 9.590 2.970 1.00 0.00 H new ATOM 0 HG SER A 34 -1.638 11.285 2.197 1.00 0.00 H new ATOM 491 N THR A 35 1.119 7.695 1.513 1.00 0.00 N ATOM 492 CA THR A 35 2.341 7.577 0.737 1.00 0.00 C ATOM 493 C THR A 35 2.683 6.105 0.500 1.00 0.00 C ATOM 494 O THR A 35 2.065 5.218 1.088 1.00 0.00 O ATOM 495 CB THR A 35 3.443 8.346 1.469 1.00 0.00 C ATOM 496 OG1 THR A 35 3.483 7.747 2.762 1.00 0.00 O ATOM 497 CG2 THR A 35 3.058 9.801 1.744 1.00 0.00 C ATOM 0 H THR A 35 1.241 7.586 2.520 1.00 0.00 H new ATOM 0 HA THR A 35 2.223 8.014 -0.254 1.00 0.00 H new ATOM 0 HB THR A 35 4.359 8.319 0.879 1.00 0.00 H new ATOM 0 HG1 THR A 35 4.127 8.226 3.324 1.00 0.00 H new ATOM 0 HG21 THR A 35 3.874 10.301 2.265 1.00 0.00 H new ATOM 0 HG22 THR A 35 2.864 10.311 0.800 1.00 0.00 H new ATOM 0 HG23 THR A 35 2.161 9.829 2.363 1.00 0.00 H new ATOM 505 N MET A 36 3.665 5.889 -0.363 1.00 0.00 N ATOM 506 CA MET A 36 4.095 4.539 -0.685 1.00 0.00 C ATOM 507 C MET A 36 4.751 3.870 0.524 1.00 0.00 C ATOM 508 O MET A 36 4.313 2.808 0.964 1.00 0.00 O ATOM 509 CB MET A 36 5.091 4.584 -1.846 1.00 0.00 C ATOM 510 CG MET A 36 5.726 3.211 -2.077 1.00 0.00 C ATOM 511 SD MET A 36 6.607 3.200 -3.629 1.00 0.00 S ATOM 512 CE MET A 36 5.834 1.797 -4.415 1.00 0.00 C ATOM 0 H MET A 36 4.175 6.626 -0.849 1.00 0.00 H new ATOM 0 HA MET A 36 3.219 3.956 -0.968 1.00 0.00 H new ATOM 0 HB2 MET A 36 4.583 4.911 -2.753 1.00 0.00 H new ATOM 0 HB3 MET A 36 5.869 5.318 -1.634 1.00 0.00 H new ATOM 0 HG2 MET A 36 6.408 2.975 -1.260 1.00 0.00 H new ATOM 0 HG3 MET A 36 4.955 2.441 -2.081 1.00 0.00 H new ATOM 0 HE1 MET A 36 6.245 1.669 -5.416 1.00 0.00 H new ATOM 0 HE2 MET A 36 6.025 0.899 -3.827 1.00 0.00 H new ATOM 0 HE3 MET A 36 4.759 1.964 -4.483 1.00 0.00 H new ATOM 522 N GLU A 37 5.790 4.519 1.029 1.00 0.00 N ATOM 523 CA GLU A 37 6.511 4.000 2.179 1.00 0.00 C ATOM 524 C GLU A 37 5.528 3.482 3.231 1.00 0.00 C ATOM 525 O GLU A 37 5.673 2.364 3.724 1.00 0.00 O ATOM 526 CB GLU A 37 7.438 5.063 2.771 1.00 0.00 C ATOM 527 CG GLU A 37 8.184 4.521 3.992 1.00 0.00 C ATOM 528 CD GLU A 37 9.209 5.536 4.502 1.00 0.00 C ATOM 529 OE1 GLU A 37 8.764 6.604 4.974 1.00 0.00 O ATOM 530 OE2 GLU A 37 10.415 5.220 4.409 1.00 0.00 O ATOM 0 H GLU A 37 6.150 5.400 0.663 1.00 0.00 H new ATOM 0 HA GLU A 37 7.132 3.168 1.849 1.00 0.00 H new ATOM 0 HB2 GLU A 37 8.155 5.387 2.016 1.00 0.00 H new ATOM 0 HB3 GLU A 37 6.857 5.940 3.055 1.00 0.00 H new ATOM 0 HG2 GLU A 37 7.472 4.288 4.784 1.00 0.00 H new ATOM 0 HG3 GLU A 37 8.687 3.590 3.732 1.00 0.00 H new ATOM 537 N GLN A 38 4.550 4.319 3.543 1.00 0.00 N ATOM 538 CA GLN A 38 3.543 3.959 4.528 1.00 0.00 C ATOM 539 C GLN A 38 2.905 2.616 4.168 1.00 0.00 C ATOM 540 O GLN A 38 2.914 1.685 4.972 1.00 0.00 O ATOM 541 CB GLN A 38 2.483 5.055 4.653 1.00 0.00 C ATOM 542 CG GLN A 38 3.058 6.300 5.330 1.00 0.00 C ATOM 543 CD GLN A 38 1.991 7.387 5.476 1.00 0.00 C ATOM 544 OE1 GLN A 38 0.817 7.119 5.669 1.00 0.00 O ATOM 545 NE2 GLN A 38 2.464 8.626 5.374 1.00 0.00 N ATOM 0 H GLN A 38 4.433 5.245 3.132 1.00 0.00 H new ATOM 0 HA GLN A 38 4.030 3.858 5.498 1.00 0.00 H new ATOM 0 HB2 GLN A 38 2.106 5.316 3.664 1.00 0.00 H new ATOM 0 HB3 GLN A 38 1.636 4.682 5.229 1.00 0.00 H new ATOM 0 HG2 GLN A 38 3.450 6.036 6.312 1.00 0.00 H new ATOM 0 HG3 GLN A 38 3.895 6.683 4.745 1.00 0.00 H new ATOM 0 HE21 GLN A 38 3.459 8.780 5.212 1.00 0.00 H new ATOM 0 HE22 GLN A 38 1.832 9.422 5.458 1.00 0.00 H new ATOM 554 N ALA A 39 2.365 2.558 2.960 1.00 0.00 N ATOM 555 CA ALA A 39 1.724 1.345 2.484 1.00 0.00 C ATOM 556 C ALA A 39 2.548 0.132 2.921 1.00 0.00 C ATOM 557 O ALA A 39 2.008 -0.820 3.482 1.00 0.00 O ATOM 558 CB ALA A 39 1.555 1.418 0.965 1.00 0.00 C ATOM 0 H ALA A 39 2.358 3.332 2.296 1.00 0.00 H new ATOM 0 HA ALA A 39 0.729 1.242 2.918 1.00 0.00 H new ATOM 0 HB1 ALA A 39 1.074 0.507 0.608 1.00 0.00 H new ATOM 0 HB2 ALA A 39 0.938 2.279 0.709 1.00 0.00 H new ATOM 0 HB3 ALA A 39 2.533 1.520 0.495 1.00 0.00 H new ATOM 564 N THR A 40 3.842 0.206 2.646 1.00 0.00 N ATOM 565 CA THR A 40 4.746 -0.874 3.004 1.00 0.00 C ATOM 566 C THR A 40 4.517 -1.302 4.454 1.00 0.00 C ATOM 567 O THR A 40 4.229 -2.467 4.723 1.00 0.00 O ATOM 568 CB THR A 40 6.176 -0.404 2.727 1.00 0.00 C ATOM 569 OG1 THR A 40 6.067 0.346 1.521 1.00 0.00 O ATOM 570 CG2 THR A 40 7.111 -1.559 2.364 1.00 0.00 C ATOM 0 H THR A 40 4.286 0.997 2.179 1.00 0.00 H new ATOM 0 HA THR A 40 4.558 -1.763 2.403 1.00 0.00 H new ATOM 0 HB THR A 40 6.564 0.116 3.603 1.00 0.00 H new ATOM 0 HG1 THR A 40 6.949 0.690 1.269 1.00 0.00 H new ATOM 0 HG21 THR A 40 8.113 -1.171 2.177 1.00 0.00 H new ATOM 0 HG22 THR A 40 7.146 -2.272 3.188 1.00 0.00 H new ATOM 0 HG23 THR A 40 6.742 -2.058 1.468 1.00 0.00 H new ATOM 578 N GLU A 41 4.654 -0.337 5.352 1.00 0.00 N ATOM 579 CA GLU A 41 4.466 -0.600 6.768 1.00 0.00 C ATOM 580 C GLU A 41 3.185 -1.406 6.993 1.00 0.00 C ATOM 581 O GLU A 41 3.234 -2.530 7.491 1.00 0.00 O ATOM 582 CB GLU A 41 4.441 0.703 7.569 1.00 0.00 C ATOM 583 CG GLU A 41 4.866 0.464 9.019 1.00 0.00 C ATOM 584 CD GLU A 41 6.253 1.053 9.288 1.00 0.00 C ATOM 585 OE1 GLU A 41 7.238 0.367 8.937 1.00 0.00 O ATOM 586 OE2 GLU A 41 6.296 2.174 9.838 1.00 0.00 O ATOM 0 H GLU A 41 4.893 0.628 5.126 1.00 0.00 H new ATOM 0 HA GLU A 41 5.311 -1.190 7.123 1.00 0.00 H new ATOM 0 HB2 GLU A 41 5.107 1.431 7.106 1.00 0.00 H new ATOM 0 HB3 GLU A 41 3.438 1.129 7.546 1.00 0.00 H new ATOM 0 HG2 GLU A 41 4.138 0.915 9.694 1.00 0.00 H new ATOM 0 HG3 GLU A 41 4.875 -0.606 9.228 1.00 0.00 H new ATOM 593 N TYR A 42 2.069 -0.801 6.614 1.00 0.00 N ATOM 594 CA TYR A 42 0.777 -1.449 6.768 1.00 0.00 C ATOM 595 C TYR A 42 0.878 -2.948 6.477 1.00 0.00 C ATOM 596 O TYR A 42 0.384 -3.768 7.249 1.00 0.00 O ATOM 597 CB TYR A 42 -0.145 -0.801 5.734 1.00 0.00 C ATOM 598 CG TYR A 42 -1.629 -1.111 5.943 1.00 0.00 C ATOM 599 CD1 TYR A 42 -2.170 -2.271 5.428 1.00 0.00 C ATOM 600 CD2 TYR A 42 -2.425 -0.231 6.646 1.00 0.00 C ATOM 601 CE1 TYR A 42 -3.567 -2.563 5.624 1.00 0.00 C ATOM 602 CE2 TYR A 42 -3.822 -0.522 6.843 1.00 0.00 C ATOM 603 CZ TYR A 42 -4.324 -1.674 6.322 1.00 0.00 C ATOM 604 OH TYR A 42 -5.642 -1.950 6.508 1.00 0.00 O ATOM 0 H TYR A 42 2.032 0.131 6.201 1.00 0.00 H new ATOM 0 HA TYR A 42 0.408 -1.334 7.787 1.00 0.00 H new ATOM 0 HB2 TYR A 42 -0.003 0.279 5.762 1.00 0.00 H new ATOM 0 HB3 TYR A 42 0.149 -1.136 4.739 1.00 0.00 H new ATOM 0 HD1 TYR A 42 -1.546 -2.960 4.878 1.00 0.00 H new ATOM 0 HD2 TYR A 42 -2.001 0.677 7.049 1.00 0.00 H new ATOM 0 HE1 TYR A 42 -4.003 -3.467 5.226 1.00 0.00 H new ATOM 0 HE2 TYR A 42 -4.456 0.159 7.392 1.00 0.00 H new ATOM 0 HH TYR A 42 -6.058 -1.228 7.024 1.00 0.00 H new ATOM 614 N LEU A 43 1.520 -3.260 5.361 1.00 0.00 N ATOM 615 CA LEU A 43 1.692 -4.645 4.958 1.00 0.00 C ATOM 616 C LEU A 43 2.742 -5.306 5.853 1.00 0.00 C ATOM 617 O LEU A 43 2.517 -6.394 6.381 1.00 0.00 O ATOM 618 CB LEU A 43 2.014 -4.733 3.465 1.00 0.00 C ATOM 619 CG LEU A 43 0.868 -4.390 2.510 1.00 0.00 C ATOM 620 CD1 LEU A 43 1.404 -3.921 1.157 1.00 0.00 C ATOM 621 CD2 LEU A 43 -0.098 -5.568 2.367 1.00 0.00 C ATOM 0 H LEU A 43 1.928 -2.577 4.723 1.00 0.00 H new ATOM 0 HA LEU A 43 0.763 -5.199 5.093 1.00 0.00 H new ATOM 0 HB2 LEU A 43 2.849 -4.065 3.254 1.00 0.00 H new ATOM 0 HB3 LEU A 43 2.353 -5.746 3.246 1.00 0.00 H new ATOM 0 HG LEU A 43 0.304 -3.561 2.937 1.00 0.00 H new ATOM 0 HD11 LEU A 43 0.569 -3.684 0.497 1.00 0.00 H new ATOM 0 HD12 LEU A 43 2.019 -3.032 1.298 1.00 0.00 H new ATOM 0 HD13 LEU A 43 2.006 -4.712 0.710 1.00 0.00 H new ATOM 0 HD21 LEU A 43 -0.903 -5.298 1.683 1.00 0.00 H new ATOM 0 HD22 LEU A 43 0.438 -6.432 1.974 1.00 0.00 H new ATOM 0 HD23 LEU A 43 -0.518 -5.815 3.342 1.00 0.00 H new ATOM 633 N LEU A 44 3.866 -4.620 5.998 1.00 0.00 N ATOM 634 CA LEU A 44 4.951 -5.127 6.820 1.00 0.00 C ATOM 635 C LEU A 44 4.398 -5.550 8.183 1.00 0.00 C ATOM 636 O LEU A 44 4.578 -6.692 8.602 1.00 0.00 O ATOM 637 CB LEU A 44 6.082 -4.101 6.907 1.00 0.00 C ATOM 638 CG LEU A 44 6.859 -3.847 5.613 1.00 0.00 C ATOM 639 CD1 LEU A 44 7.831 -2.678 5.778 1.00 0.00 C ATOM 640 CD2 LEU A 44 7.566 -5.119 5.140 1.00 0.00 C ATOM 0 H LEU A 44 4.049 -3.717 5.560 1.00 0.00 H new ATOM 0 HA LEU A 44 5.391 -6.014 6.365 1.00 0.00 H new ATOM 0 HB2 LEU A 44 5.662 -3.154 7.247 1.00 0.00 H new ATOM 0 HB3 LEU A 44 6.786 -4.430 7.671 1.00 0.00 H new ATOM 0 HG LEU A 44 6.148 -3.566 4.836 1.00 0.00 H new ATOM 0 HD11 LEU A 44 8.370 -2.519 4.844 1.00 0.00 H new ATOM 0 HD12 LEU A 44 7.275 -1.776 6.034 1.00 0.00 H new ATOM 0 HD13 LEU A 44 8.541 -2.905 6.573 1.00 0.00 H new ATOM 0 HD21 LEU A 44 8.111 -4.911 4.219 1.00 0.00 H new ATOM 0 HD22 LEU A 44 8.264 -5.454 5.907 1.00 0.00 H new ATOM 0 HD23 LEU A 44 6.827 -5.899 4.957 1.00 0.00 H new