USER MOD reduce.3.24.130724 H: found=0, std=0, add=273, rem=0, adj=11 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 180:sc= 0.0107 USER MOD Set 1.2: A 38 GLN : amide:sc= -0.0159 X(o=-0.0052,f=0.23) USER MOD Set 2.1: A 11 GLN :FLIP amide:sc= -0.403 F(o=-7,f=-2.7) USER MOD Set 2.2: A 12 GLN : amide:sc= -1.98 K(o=-2.7,f=-5.4!) USER MOD Set 2.3: A 15 GLN : amide:sc= -0.0404 K(o=-2.7,f=-5.1) USER MOD Set 2.4: A 36 MET CE :methyl 151:sc= -0.254 (180deg=-1.18) USER MOD Single : A 10 GLN : amide:sc= 0 K(o=0,f=-1) USER MOD Single : A 14 GLN : amide:sc= -0.0295 X(o=-0.03,f=-0.36) USER MOD Single : A 17 MET CE :methyl -157:sc= -0.245 (180deg=-0.945) USER MOD Single : A 19 MET CE :methyl -155:sc= -0.0291 (180deg=-0.365) USER MOD Single : A 22 THR OG1 : rot 37:sc= 0.0964 USER MOD Single : A 25 HIS : no HD1:sc= -11! C(o=-11!,f=-11!) USER MOD Single : A 27 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 32 ASN :FLIP amide:sc= -1.06 F(o=-2.5,f=-1.1) USER MOD Single : A 33 THR OG1 : rot -71:sc= -1.39! USER MOD Single : A 34 SER OG : rot 180:sc= 0 USER MOD Single : A 40 THR OG1 : rot 180:sc= 0.0904 USER MOD Single : A 42 TYR OH : rot 180:sc= -1.39 USER MOD ----------------------------------------------------------------- ATOM 96 N GLN A 10 -2.691 2.402 -8.228 1.00 0.00 N ATOM 97 CA GLN A 10 -2.306 1.084 -8.701 1.00 0.00 C ATOM 98 C GLN A 10 -0.812 0.851 -8.464 1.00 0.00 C ATOM 99 O GLN A 10 -0.412 -0.219 -8.008 1.00 0.00 O ATOM 100 CB GLN A 10 -2.661 0.906 -10.179 1.00 0.00 C ATOM 101 CG GLN A 10 -4.163 0.677 -10.358 1.00 0.00 C ATOM 102 CD GLN A 10 -4.475 0.166 -11.766 1.00 0.00 C ATOM 103 OE1 GLN A 10 -3.606 0.030 -12.612 1.00 0.00 O ATOM 104 NE2 GLN A 10 -5.760 -0.109 -11.969 1.00 0.00 N ATOM 0 HA GLN A 10 -2.865 0.339 -8.135 1.00 0.00 H new ATOM 0 HB2 GLN A 10 -2.355 1.789 -10.739 1.00 0.00 H new ATOM 0 HB3 GLN A 10 -2.109 0.061 -10.590 1.00 0.00 H new ATOM 0 HG2 GLN A 10 -4.515 -0.043 -9.619 1.00 0.00 H new ATOM 0 HG3 GLN A 10 -4.701 1.608 -10.177 1.00 0.00 H new ATOM 0 HE21 GLN A 10 -6.436 0.027 -11.217 1.00 0.00 H new ATOM 0 HE22 GLN A 10 -6.070 -0.456 -12.876 1.00 0.00 H new ATOM 113 N GLN A 11 -0.028 1.870 -8.785 1.00 0.00 N ATOM 114 CA GLN A 11 1.412 1.789 -8.613 1.00 0.00 C ATOM 115 C GLN A 11 1.751 1.045 -7.319 1.00 0.00 C ATOM 116 O GLN A 11 2.219 -0.091 -7.357 1.00 0.00 O ATOM 117 CB GLN A 11 2.045 3.182 -8.626 1.00 0.00 C ATOM 118 CG GLN A 11 3.440 3.144 -9.253 1.00 0.00 C ATOM 119 CD GLN A 11 4.511 3.530 -8.231 1.00 0.00 C ATOM 120 OE1 GLN A 11 4.533 2.753 -7.152 1.00 0.00 O flip ATOM 121 NE2 GLN A 11 5.267 4.470 -8.410 1.00 0.00 N flip ATOM 0 H GLN A 11 -0.363 2.756 -9.163 1.00 0.00 H new ATOM 0 HA GLN A 11 1.827 1.229 -9.451 1.00 0.00 H new ATOM 0 HB2 GLN A 11 1.410 3.869 -9.185 1.00 0.00 H new ATOM 0 HB3 GLN A 11 2.110 3.565 -7.608 1.00 0.00 H new ATOM 0 HG2 GLN A 11 3.643 2.144 -9.638 1.00 0.00 H new ATOM 0 HG3 GLN A 11 3.480 3.826 -10.102 1.00 0.00 H new ATOM 0 HE21 GLN A 11 5.196 5.026 -9.262 1.00 0.00 H new ATOM 0 HE22 GLN A 11 5.970 4.700 -7.708 1.00 0.00 H new ATOM 130 N GLN A 12 1.501 1.718 -6.205 1.00 0.00 N ATOM 131 CA GLN A 12 1.774 1.135 -4.902 1.00 0.00 C ATOM 132 C GLN A 12 1.100 -0.233 -4.781 1.00 0.00 C ATOM 133 O GLN A 12 1.752 -1.224 -4.453 1.00 0.00 O ATOM 134 CB GLN A 12 1.324 2.070 -3.778 1.00 0.00 C ATOM 135 CG GLN A 12 2.282 3.254 -3.633 1.00 0.00 C ATOM 136 CD GLN A 12 1.688 4.519 -4.256 1.00 0.00 C ATOM 137 OE1 GLN A 12 0.868 5.205 -3.669 1.00 0.00 O ATOM 138 NE2 GLN A 12 2.146 4.788 -5.475 1.00 0.00 N ATOM 0 H GLN A 12 1.113 2.661 -6.178 1.00 0.00 H new ATOM 0 HA GLN A 12 2.851 0.997 -4.805 1.00 0.00 H new ATOM 0 HB2 GLN A 12 0.318 2.435 -3.985 1.00 0.00 H new ATOM 0 HB3 GLN A 12 1.277 1.519 -2.839 1.00 0.00 H new ATOM 0 HG2 GLN A 12 2.493 3.429 -2.578 1.00 0.00 H new ATOM 0 HG3 GLN A 12 3.232 3.019 -4.114 1.00 0.00 H new ATOM 0 HE21 GLN A 12 2.833 4.171 -5.909 1.00 0.00 H new ATOM 0 HE22 GLN A 12 1.811 5.611 -5.976 1.00 0.00 H new ATOM 147 N LEU A 13 -0.197 -0.244 -5.052 1.00 0.00 N ATOM 148 CA LEU A 13 -0.966 -1.474 -4.977 1.00 0.00 C ATOM 149 C LEU A 13 -0.188 -2.601 -5.660 1.00 0.00 C ATOM 150 O LEU A 13 0.248 -3.545 -5.004 1.00 0.00 O ATOM 151 CB LEU A 13 -2.370 -1.264 -5.548 1.00 0.00 C ATOM 152 CG LEU A 13 -3.165 -2.533 -5.860 1.00 0.00 C ATOM 153 CD1 LEU A 13 -4.057 -2.926 -4.680 1.00 0.00 C ATOM 154 CD2 LEU A 13 -3.964 -2.376 -7.155 1.00 0.00 C ATOM 0 H LEU A 13 -0.734 0.579 -5.324 1.00 0.00 H new ATOM 0 HA LEU A 13 -1.109 -1.769 -3.938 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -2.943 -0.666 -4.840 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -2.284 -0.679 -6.464 1.00 0.00 H new ATOM 0 HG LEU A 13 -2.458 -3.348 -6.015 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -4.611 -3.831 -4.928 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -3.438 -3.109 -3.801 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -4.758 -2.118 -4.469 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -4.520 -3.293 -7.353 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -4.661 -1.544 -7.054 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -3.282 -2.180 -7.982 1.00 0.00 H new ATOM 166 N GLN A 14 -0.036 -2.463 -6.969 1.00 0.00 N ATOM 167 CA GLN A 14 0.683 -3.457 -7.748 1.00 0.00 C ATOM 168 C GLN A 14 2.089 -3.661 -7.180 1.00 0.00 C ATOM 169 O GLN A 14 2.499 -4.791 -6.920 1.00 0.00 O ATOM 170 CB GLN A 14 0.740 -3.060 -9.225 1.00 0.00 C ATOM 171 CG GLN A 14 0.118 -4.143 -10.108 1.00 0.00 C ATOM 172 CD GLN A 14 0.971 -5.413 -10.102 1.00 0.00 C ATOM 173 OE1 GLN A 14 2.189 -5.374 -10.171 1.00 0.00 O ATOM 174 NE2 GLN A 14 0.267 -6.538 -10.015 1.00 0.00 N ATOM 0 H GLN A 14 -0.398 -1.678 -7.510 1.00 0.00 H new ATOM 0 HA GLN A 14 0.145 -4.402 -7.681 1.00 0.00 H new ATOM 0 HB2 GLN A 14 0.212 -2.118 -9.373 1.00 0.00 H new ATOM 0 HB3 GLN A 14 1.776 -2.895 -9.521 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -0.886 -4.374 -9.753 1.00 0.00 H new ATOM 0 HG3 GLN A 14 0.018 -3.772 -11.128 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -0.751 -6.500 -9.960 1.00 0.00 H new ATOM 0 HE22 GLN A 14 0.745 -7.439 -10.003 1.00 0.00 H new ATOM 183 N GLN A 15 2.788 -2.550 -7.005 1.00 0.00 N ATOM 184 CA GLN A 15 4.140 -2.593 -6.472 1.00 0.00 C ATOM 185 C GLN A 15 4.213 -3.559 -5.288 1.00 0.00 C ATOM 186 O GLN A 15 4.990 -4.513 -5.308 1.00 0.00 O ATOM 187 CB GLN A 15 4.615 -1.195 -6.070 1.00 0.00 C ATOM 188 CG GLN A 15 5.454 -0.561 -7.181 1.00 0.00 C ATOM 189 CD GLN A 15 6.950 -0.719 -6.897 1.00 0.00 C ATOM 190 OE1 GLN A 15 7.609 0.174 -6.392 1.00 0.00 O ATOM 191 NE2 GLN A 15 7.445 -1.902 -7.250 1.00 0.00 N ATOM 0 H GLN A 15 2.445 -1.615 -7.222 1.00 0.00 H new ATOM 0 HA GLN A 15 4.807 -2.957 -7.254 1.00 0.00 H new ATOM 0 HB2 GLN A 15 3.754 -0.563 -5.854 1.00 0.00 H new ATOM 0 HB3 GLN A 15 5.204 -1.256 -5.155 1.00 0.00 H new ATOM 0 HG2 GLN A 15 5.210 -1.026 -8.136 1.00 0.00 H new ATOM 0 HG3 GLN A 15 5.207 0.497 -7.270 1.00 0.00 H new ATOM 0 HE21 GLN A 15 6.836 -2.605 -7.668 1.00 0.00 H new ATOM 0 HE22 GLN A 15 8.433 -2.106 -7.102 1.00 0.00 H new ATOM 200 N LEU A 16 3.395 -3.278 -4.285 1.00 0.00 N ATOM 201 CA LEU A 16 3.357 -4.111 -3.094 1.00 0.00 C ATOM 202 C LEU A 16 2.916 -5.524 -3.479 1.00 0.00 C ATOM 203 O LEU A 16 3.604 -6.497 -3.174 1.00 0.00 O ATOM 204 CB LEU A 16 2.483 -3.466 -2.017 1.00 0.00 C ATOM 205 CG LEU A 16 2.831 -2.022 -1.646 1.00 0.00 C ATOM 206 CD1 LEU A 16 1.720 -1.389 -0.806 1.00 0.00 C ATOM 207 CD2 LEU A 16 4.190 -1.948 -0.948 1.00 0.00 C ATOM 0 H LEU A 16 2.753 -2.485 -4.272 1.00 0.00 H new ATOM 0 HA LEU A 16 4.352 -4.195 -2.656 1.00 0.00 H new ATOM 0 HB2 LEU A 16 1.447 -3.494 -2.353 1.00 0.00 H new ATOM 0 HB3 LEU A 16 2.542 -4.076 -1.116 1.00 0.00 H new ATOM 0 HG LEU A 16 2.909 -1.442 -2.566 1.00 0.00 H new ATOM 0 HD11 LEU A 16 1.992 -0.364 -0.556 1.00 0.00 H new ATOM 0 HD12 LEU A 16 0.790 -1.389 -1.374 1.00 0.00 H new ATOM 0 HD13 LEU A 16 1.586 -1.963 0.111 1.00 0.00 H new ATOM 0 HD21 LEU A 16 4.413 -0.911 -0.695 1.00 0.00 H new ATOM 0 HD22 LEU A 16 4.164 -2.546 -0.037 1.00 0.00 H new ATOM 0 HD23 LEU A 16 4.962 -2.334 -1.614 1.00 0.00 H new ATOM 219 N MET A 17 1.772 -5.592 -4.144 1.00 0.00 N ATOM 220 CA MET A 17 1.231 -6.871 -4.574 1.00 0.00 C ATOM 221 C MET A 17 2.328 -7.759 -5.164 1.00 0.00 C ATOM 222 O MET A 17 2.258 -8.984 -5.069 1.00 0.00 O ATOM 223 CB MET A 17 0.143 -6.638 -5.623 1.00 0.00 C ATOM 224 CG MET A 17 -1.181 -6.248 -4.963 1.00 0.00 C ATOM 225 SD MET A 17 -2.335 -7.606 -5.059 1.00 0.00 S ATOM 226 CE MET A 17 -3.106 -7.248 -6.629 1.00 0.00 C ATOM 0 H MET A 17 1.205 -4.783 -4.396 1.00 0.00 H new ATOM 0 HA MET A 17 0.808 -7.376 -3.706 1.00 0.00 H new ATOM 0 HB2 MET A 17 0.457 -5.851 -6.309 1.00 0.00 H new ATOM 0 HB3 MET A 17 0.005 -7.542 -6.216 1.00 0.00 H new ATOM 0 HG2 MET A 17 -1.011 -5.977 -3.921 1.00 0.00 H new ATOM 0 HG3 MET A 17 -1.598 -5.370 -5.457 1.00 0.00 H new ATOM 0 HE1 MET A 17 -4.089 -7.717 -6.667 1.00 0.00 H new ATOM 0 HE2 MET A 17 -3.214 -6.169 -6.744 1.00 0.00 H new ATOM 0 HE3 MET A 17 -2.486 -7.639 -7.436 1.00 0.00 H new ATOM 236 N ASP A 18 3.316 -7.108 -5.760 1.00 0.00 N ATOM 237 CA ASP A 18 4.426 -7.824 -6.365 1.00 0.00 C ATOM 238 C ASP A 18 5.247 -8.505 -5.268 1.00 0.00 C ATOM 239 O ASP A 18 5.511 -9.704 -5.339 1.00 0.00 O ATOM 240 CB ASP A 18 5.350 -6.869 -7.123 1.00 0.00 C ATOM 241 CG ASP A 18 6.069 -7.483 -8.326 1.00 0.00 C ATOM 242 OD1 ASP A 18 5.645 -8.584 -8.739 1.00 0.00 O ATOM 243 OD2 ASP A 18 7.025 -6.837 -8.806 1.00 0.00 O ATOM 0 H ASP A 18 3.371 -6.092 -5.837 1.00 0.00 H new ATOM 0 HA ASP A 18 4.016 -8.556 -7.060 1.00 0.00 H new ATOM 0 HB2 ASP A 18 4.764 -6.016 -7.466 1.00 0.00 H new ATOM 0 HB3 ASP A 18 6.098 -6.484 -6.430 1.00 0.00 H new ATOM 248 N MET A 19 5.629 -7.710 -4.279 1.00 0.00 N ATOM 249 CA MET A 19 6.415 -8.221 -3.169 1.00 0.00 C ATOM 250 C MET A 19 5.856 -9.554 -2.669 1.00 0.00 C ATOM 251 O MET A 19 6.612 -10.438 -2.270 1.00 0.00 O ATOM 252 CB MET A 19 6.406 -7.203 -2.026 1.00 0.00 C ATOM 253 CG MET A 19 7.337 -6.028 -2.331 1.00 0.00 C ATOM 254 SD MET A 19 8.583 -5.891 -1.060 1.00 0.00 S ATOM 255 CE MET A 19 7.555 -5.469 0.337 1.00 0.00 C ATOM 0 H MET A 19 5.409 -6.716 -4.223 1.00 0.00 H new ATOM 0 HA MET A 19 7.436 -8.383 -3.515 1.00 0.00 H new ATOM 0 HB2 MET A 19 5.392 -6.836 -1.869 1.00 0.00 H new ATOM 0 HB3 MET A 19 6.717 -7.687 -1.100 1.00 0.00 H new ATOM 0 HG2 MET A 19 7.811 -6.171 -3.302 1.00 0.00 H new ATOM 0 HG3 MET A 19 6.762 -5.104 -2.390 1.00 0.00 H new ATOM 0 HE1 MET A 19 8.148 -4.927 1.074 1.00 0.00 H new ATOM 0 HE2 MET A 19 6.728 -4.841 0.004 1.00 0.00 H new ATOM 0 HE3 MET A 19 7.161 -6.380 0.787 1.00 0.00 H new ATOM 265 N GLY A 20 4.535 -9.658 -2.708 1.00 0.00 N ATOM 266 CA GLY A 20 3.866 -10.869 -2.264 1.00 0.00 C ATOM 267 C GLY A 20 2.887 -10.569 -1.127 1.00 0.00 C ATOM 268 O GLY A 20 3.077 -11.028 -0.002 1.00 0.00 O ATOM 0 H GLY A 20 3.910 -8.923 -3.040 1.00 0.00 H new ATOM 0 HA2 GLY A 20 3.331 -11.321 -3.100 1.00 0.00 H new ATOM 0 HA3 GLY A 20 4.606 -11.596 -1.929 1.00 0.00 H new ATOM 272 N PHE A 21 1.861 -9.800 -1.460 1.00 0.00 N ATOM 273 CA PHE A 21 0.851 -9.434 -0.481 1.00 0.00 C ATOM 274 C PHE A 21 -0.557 -9.639 -1.043 1.00 0.00 C ATOM 275 O PHE A 21 -0.721 -9.928 -2.227 1.00 0.00 O ATOM 276 CB PHE A 21 1.051 -7.950 -0.167 1.00 0.00 C ATOM 277 CG PHE A 21 2.140 -7.674 0.872 1.00 0.00 C ATOM 278 CD1 PHE A 21 2.167 -8.383 2.032 1.00 0.00 C ATOM 279 CD2 PHE A 21 3.081 -6.721 0.635 1.00 0.00 C ATOM 280 CE1 PHE A 21 3.178 -8.128 2.996 1.00 0.00 C ATOM 281 CE2 PHE A 21 4.091 -6.466 1.599 1.00 0.00 C ATOM 282 CZ PHE A 21 4.119 -7.175 2.759 1.00 0.00 C ATOM 0 H PHE A 21 1.707 -9.420 -2.394 1.00 0.00 H new ATOM 0 HA PHE A 21 0.952 -10.056 0.409 1.00 0.00 H new ATOM 0 HB2 PHE A 21 1.301 -7.425 -1.089 1.00 0.00 H new ATOM 0 HB3 PHE A 21 0.109 -7.535 0.191 1.00 0.00 H new ATOM 0 HD1 PHE A 21 1.420 -9.140 2.220 1.00 0.00 H new ATOM 0 HD2 PHE A 21 3.060 -6.158 -0.287 1.00 0.00 H new ATOM 0 HE1 PHE A 21 3.200 -8.691 3.917 1.00 0.00 H new ATOM 0 HE2 PHE A 21 4.838 -5.709 1.411 1.00 0.00 H new ATOM 0 HZ PHE A 21 4.888 -6.981 3.492 1.00 0.00 H new ATOM 292 N THR A 22 -1.538 -9.481 -0.166 1.00 0.00 N ATOM 293 CA THR A 22 -2.927 -9.645 -0.559 1.00 0.00 C ATOM 294 C THR A 22 -3.514 -8.308 -1.013 1.00 0.00 C ATOM 295 O THR A 22 -3.386 -7.301 -0.318 1.00 0.00 O ATOM 296 CB THR A 22 -3.680 -10.272 0.616 1.00 0.00 C ATOM 297 OG1 THR A 22 -3.365 -9.428 1.720 1.00 0.00 O ATOM 298 CG2 THR A 22 -3.112 -11.636 1.015 1.00 0.00 C ATOM 0 H THR A 22 -1.398 -9.241 0.815 1.00 0.00 H new ATOM 0 HA THR A 22 -3.019 -10.312 -1.416 1.00 0.00 H new ATOM 0 HB THR A 22 -4.733 -10.380 0.356 1.00 0.00 H new ATOM 0 HG1 THR A 22 -3.322 -8.497 1.418 1.00 0.00 H new ATOM 0 HG21 THR A 22 -3.682 -12.037 1.853 1.00 0.00 H new ATOM 0 HG22 THR A 22 -3.181 -12.320 0.169 1.00 0.00 H new ATOM 0 HG23 THR A 22 -2.068 -11.524 1.307 1.00 0.00 H new ATOM 306 N ARG A 23 -4.146 -8.340 -2.177 1.00 0.00 N ATOM 307 CA ARG A 23 -4.754 -7.143 -2.733 1.00 0.00 C ATOM 308 C ARG A 23 -5.588 -6.428 -1.668 1.00 0.00 C ATOM 309 O ARG A 23 -5.416 -5.232 -1.439 1.00 0.00 O ATOM 310 CB ARG A 23 -5.648 -7.482 -3.928 1.00 0.00 C ATOM 311 CG ARG A 23 -6.220 -6.213 -4.562 1.00 0.00 C ATOM 312 CD ARG A 23 -7.070 -6.549 -5.789 1.00 0.00 C ATOM 313 NE ARG A 23 -7.560 -5.304 -6.422 1.00 0.00 N ATOM 314 CZ ARG A 23 -6.845 -4.568 -7.283 1.00 0.00 C ATOM 315 NH1 ARG A 23 -5.605 -4.947 -7.621 1.00 0.00 N ATOM 316 NH2 ARG A 23 -7.370 -3.452 -7.808 1.00 0.00 N ATOM 0 H ARG A 23 -4.250 -9.177 -2.751 1.00 0.00 H new ATOM 0 HA ARG A 23 -3.950 -6.489 -3.070 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -5.074 -8.037 -4.670 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -6.462 -8.130 -3.605 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -6.826 -5.678 -3.831 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -5.406 -5.547 -4.850 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -6.480 -7.123 -6.504 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -7.913 -7.175 -5.497 1.00 0.00 H new ATOM 0 HE ARG A 23 -8.501 -4.987 -6.188 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -5.205 -5.796 -7.223 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -5.061 -4.386 -8.277 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -8.314 -3.163 -7.552 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -6.825 -2.892 -8.464 1.00 0.00 H new ATOM 330 N GLU A 24 -6.474 -7.192 -1.044 1.00 0.00 N ATOM 331 CA GLU A 24 -7.335 -6.646 -0.009 1.00 0.00 C ATOM 332 C GLU A 24 -6.548 -5.684 0.883 1.00 0.00 C ATOM 333 O GLU A 24 -6.852 -4.493 0.937 1.00 0.00 O ATOM 334 CB GLU A 24 -7.973 -7.764 0.819 1.00 0.00 C ATOM 335 CG GLU A 24 -9.491 -7.593 0.893 1.00 0.00 C ATOM 336 CD GLU A 24 -10.199 -8.570 -0.048 1.00 0.00 C ATOM 337 OE1 GLU A 24 -10.147 -8.318 -1.272 1.00 0.00 O ATOM 338 OE2 GLU A 24 -10.777 -9.546 0.477 1.00 0.00 O ATOM 0 H GLU A 24 -6.614 -8.184 -1.236 1.00 0.00 H new ATOM 0 HA GLU A 24 -8.140 -6.089 -0.489 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -7.734 -8.731 0.377 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -7.554 -7.761 1.825 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -9.830 -7.758 1.916 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -9.759 -6.570 0.629 1.00 0.00 H new ATOM 345 N HIS A 25 -5.552 -6.236 1.561 1.00 0.00 N ATOM 346 CA HIS A 25 -4.720 -5.441 2.448 1.00 0.00 C ATOM 347 C HIS A 25 -4.017 -4.344 1.646 1.00 0.00 C ATOM 348 O HIS A 25 -3.948 -3.197 2.084 1.00 0.00 O ATOM 349 CB HIS A 25 -3.743 -6.331 3.218 1.00 0.00 C ATOM 350 CG HIS A 25 -3.445 -5.848 4.618 1.00 0.00 C ATOM 351 ND1 HIS A 25 -2.248 -5.248 4.965 1.00 0.00 N ATOM 352 CD2 HIS A 25 -4.202 -5.884 5.753 1.00 0.00 C ATOM 353 CE1 HIS A 25 -2.292 -4.940 6.253 1.00 0.00 C ATOM 354 NE2 HIS A 25 -3.504 -5.335 6.739 1.00 0.00 N ATOM 0 H HIS A 25 -5.303 -7.224 1.514 1.00 0.00 H new ATOM 0 HA HIS A 25 -5.343 -4.952 3.197 1.00 0.00 H new ATOM 0 HB2 HIS A 25 -4.152 -7.340 3.272 1.00 0.00 H new ATOM 0 HB3 HIS A 25 -2.809 -6.395 2.660 1.00 0.00 H new ATOM 0 HD2 HIS A 25 -5.199 -6.290 5.835 1.00 0.00 H new ATOM 0 HE1 HIS A 25 -1.507 -4.461 6.819 1.00 0.00 H new ATOM 0 HE2 HIS A 25 -3.822 -5.226 7.702 1.00 0.00 H new ATOM 362 N ALA A 26 -3.512 -4.736 0.485 1.00 0.00 N ATOM 363 CA ALA A 26 -2.816 -3.800 -0.382 1.00 0.00 C ATOM 364 C ALA A 26 -3.693 -2.565 -0.601 1.00 0.00 C ATOM 365 O ALA A 26 -3.237 -1.437 -0.422 1.00 0.00 O ATOM 366 CB ALA A 26 -2.451 -4.496 -1.695 1.00 0.00 C ATOM 0 H ALA A 26 -3.571 -5.688 0.125 1.00 0.00 H new ATOM 0 HA ALA A 26 -1.887 -3.467 0.080 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -1.929 -3.795 -2.346 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -1.804 -5.349 -1.487 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -3.359 -4.841 -2.188 1.00 0.00 H new ATOM 372 N MET A 27 -4.935 -2.821 -0.984 1.00 0.00 N ATOM 373 CA MET A 27 -5.880 -1.745 -1.229 1.00 0.00 C ATOM 374 C MET A 27 -6.105 -0.915 0.037 1.00 0.00 C ATOM 375 O MET A 27 -5.895 0.297 0.035 1.00 0.00 O ATOM 376 CB MET A 27 -7.212 -2.331 -1.699 1.00 0.00 C ATOM 377 CG MET A 27 -7.424 -2.081 -3.194 1.00 0.00 C ATOM 378 SD MET A 27 -8.613 -0.771 -3.431 1.00 0.00 S ATOM 379 CE MET A 27 -8.363 -0.436 -5.166 1.00 0.00 C ATOM 0 H MET A 27 -5.309 -3.759 -1.131 1.00 0.00 H new ATOM 0 HA MET A 27 -5.468 -1.094 -2.000 1.00 0.00 H new ATOM 0 HB2 MET A 27 -7.233 -3.402 -1.499 1.00 0.00 H new ATOM 0 HB3 MET A 27 -8.030 -1.885 -1.133 1.00 0.00 H new ATOM 0 HG2 MET A 27 -6.478 -1.814 -3.664 1.00 0.00 H new ATOM 0 HG3 MET A 27 -7.774 -2.993 -3.678 1.00 0.00 H new ATOM 0 HE1 MET A 27 -9.032 0.364 -5.482 1.00 0.00 H new ATOM 0 HE2 MET A 27 -7.330 -0.132 -5.333 1.00 0.00 H new ATOM 0 HE3 MET A 27 -8.574 -1.335 -5.744 1.00 0.00 H new ATOM 389 N GLU A 28 -6.530 -1.601 1.088 1.00 0.00 N ATOM 390 CA GLU A 28 -6.786 -0.943 2.358 1.00 0.00 C ATOM 391 C GLU A 28 -5.548 -0.169 2.814 1.00 0.00 C ATOM 392 O GLU A 28 -5.658 0.954 3.303 1.00 0.00 O ATOM 393 CB GLU A 28 -7.224 -1.953 3.420 1.00 0.00 C ATOM 394 CG GLU A 28 -7.713 -1.242 4.684 1.00 0.00 C ATOM 395 CD GLU A 28 -9.160 -0.774 4.525 1.00 0.00 C ATOM 396 OE1 GLU A 28 -10.008 -1.642 4.227 1.00 0.00 O ATOM 397 OE2 GLU A 28 -9.387 0.442 4.706 1.00 0.00 O ATOM 0 H GLU A 28 -6.704 -2.606 1.086 1.00 0.00 H new ATOM 0 HA GLU A 28 -7.602 -0.234 2.220 1.00 0.00 H new ATOM 0 HB2 GLU A 28 -8.020 -2.583 3.022 1.00 0.00 H new ATOM 0 HB3 GLU A 28 -6.391 -2.610 3.668 1.00 0.00 H new ATOM 0 HG2 GLU A 28 -7.637 -1.916 5.537 1.00 0.00 H new ATOM 0 HG3 GLU A 28 -7.072 -0.386 4.895 1.00 0.00 H new ATOM 404 N ALA A 29 -4.397 -0.801 2.638 1.00 0.00 N ATOM 405 CA ALA A 29 -3.138 -0.186 3.026 1.00 0.00 C ATOM 406 C ALA A 29 -3.085 1.243 2.482 1.00 0.00 C ATOM 407 O ALA A 29 -3.164 2.205 3.244 1.00 0.00 O ATOM 408 CB ALA A 29 -1.975 -1.044 2.525 1.00 0.00 C ATOM 0 H ALA A 29 -4.309 -1.733 2.232 1.00 0.00 H new ATOM 0 HA ALA A 29 -3.057 -0.129 4.111 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -1.031 -0.583 2.816 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -2.043 -2.040 2.963 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -2.021 -1.121 1.439 1.00 0.00 H new ATOM 414 N LEU A 30 -2.952 1.337 1.167 1.00 0.00 N ATOM 415 CA LEU A 30 -2.887 2.632 0.512 1.00 0.00 C ATOM 416 C LEU A 30 -4.017 3.521 1.036 1.00 0.00 C ATOM 417 O LEU A 30 -3.763 4.573 1.620 1.00 0.00 O ATOM 418 CB LEU A 30 -2.891 2.464 -1.009 1.00 0.00 C ATOM 419 CG LEU A 30 -1.526 2.247 -1.664 1.00 0.00 C ATOM 420 CD1 LEU A 30 -1.638 1.307 -2.866 1.00 0.00 C ATOM 421 CD2 LEU A 30 -0.878 3.581 -2.038 1.00 0.00 C ATOM 0 H LEU A 30 -2.887 0.537 0.538 1.00 0.00 H new ATOM 0 HA LEU A 30 -1.949 3.134 0.751 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -3.530 1.617 -1.259 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -3.347 3.350 -1.451 1.00 0.00 H new ATOM 0 HG LEU A 30 -0.872 1.765 -0.938 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -0.654 1.170 -3.313 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -2.026 0.342 -2.539 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -2.315 1.739 -3.604 1.00 0.00 H new ATOM 0 HD21 LEU A 30 0.091 3.397 -2.502 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -1.521 4.114 -2.739 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -0.742 4.184 -1.140 1.00 0.00 H new ATOM 433 N LEU A 31 -5.239 3.064 0.808 1.00 0.00 N ATOM 434 CA LEU A 31 -6.409 3.805 1.250 1.00 0.00 C ATOM 435 C LEU A 31 -6.149 4.376 2.645 1.00 0.00 C ATOM 436 O LEU A 31 -6.171 5.591 2.837 1.00 0.00 O ATOM 437 CB LEU A 31 -7.661 2.929 1.167 1.00 0.00 C ATOM 438 CG LEU A 31 -8.198 2.658 -0.239 1.00 0.00 C ATOM 439 CD1 LEU A 31 -8.661 1.206 -0.379 1.00 0.00 C ATOM 440 CD2 LEU A 31 -9.305 3.650 -0.603 1.00 0.00 C ATOM 0 H LEU A 31 -5.445 2.190 0.323 1.00 0.00 H new ATOM 0 HA LEU A 31 -6.596 4.651 0.589 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -7.443 1.972 1.642 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -8.451 3.402 1.751 1.00 0.00 H new ATOM 0 HG LEU A 31 -7.385 2.807 -0.950 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -9.038 1.040 -1.388 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -7.822 0.537 -0.191 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -9.453 1.006 0.342 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -9.670 3.436 -1.608 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -10.125 3.557 0.109 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -8.909 4.665 -0.570 1.00 0.00 H new ATOM 452 N ASN A 32 -5.908 3.472 3.584 1.00 0.00 N ATOM 453 CA ASN A 32 -5.643 3.871 4.956 1.00 0.00 C ATOM 454 C ASN A 32 -4.488 4.873 4.978 1.00 0.00 C ATOM 455 O ASN A 32 -4.618 5.964 5.530 1.00 0.00 O ATOM 456 CB ASN A 32 -5.242 2.667 5.811 1.00 0.00 C ATOM 457 CG ASN A 32 -6.435 2.140 6.611 1.00 0.00 C ATOM 458 OD1 ASN A 32 -7.432 1.685 5.858 1.00 0.00 O flip ATOM 459 ND2 ASN A 32 -6.449 2.146 7.831 1.00 0.00 N flip ATOM 0 H ASN A 32 -5.891 2.465 3.422 1.00 0.00 H new ATOM 0 HA ASN A 32 -6.553 4.314 5.360 1.00 0.00 H new ATOM 0 HB2 ASN A 32 -4.851 1.876 5.171 1.00 0.00 H new ATOM 0 HB3 ASN A 32 -4.440 2.951 6.492 1.00 0.00 H new ATOM 0 HD21 ASN A 32 -5.649 2.510 8.348 1.00 0.00 H new ATOM 0 HD22 ASN A 32 -7.261 1.787 8.333 1.00 0.00 H new ATOM 466 N THR A 33 -3.383 4.467 4.370 1.00 0.00 N ATOM 467 CA THR A 33 -2.205 5.316 4.313 1.00 0.00 C ATOM 468 C THR A 33 -2.405 6.437 3.291 1.00 0.00 C ATOM 469 O THR A 33 -3.535 6.751 2.922 1.00 0.00 O ATOM 470 CB THR A 33 -0.996 4.428 4.012 1.00 0.00 C ATOM 471 OG1 THR A 33 -1.310 3.827 2.759 1.00 0.00 O ATOM 472 CG2 THR A 33 -0.885 3.245 4.976 1.00 0.00 C ATOM 0 H THR A 33 -3.279 3.561 3.913 1.00 0.00 H new ATOM 0 HA THR A 33 -2.030 5.815 5.266 1.00 0.00 H new ATOM 0 HB THR A 33 -0.085 5.025 4.063 1.00 0.00 H new ATOM 0 HG1 THR A 33 -2.033 3.176 2.880 1.00 0.00 H new ATOM 0 HG21 THR A 33 -0.011 2.647 4.719 1.00 0.00 H new ATOM 0 HG22 THR A 33 -0.784 3.615 5.996 1.00 0.00 H new ATOM 0 HG23 THR A 33 -1.781 2.629 4.901 1.00 0.00 H new ATOM 480 N SER A 34 -1.289 7.009 2.862 1.00 0.00 N ATOM 481 CA SER A 34 -1.328 8.088 1.890 1.00 0.00 C ATOM 482 C SER A 34 -0.127 7.986 0.947 1.00 0.00 C ATOM 483 O SER A 34 -0.278 8.096 -0.269 1.00 0.00 O ATOM 484 CB SER A 34 -1.344 9.453 2.582 1.00 0.00 C ATOM 485 OG SER A 34 -1.957 10.454 1.774 1.00 0.00 O ATOM 0 H SER A 34 -0.353 6.745 3.170 1.00 0.00 H new ATOM 0 HA SER A 34 -2.247 7.993 1.311 1.00 0.00 H new ATOM 0 HB2 SER A 34 -1.879 9.373 3.528 1.00 0.00 H new ATOM 0 HB3 SER A 34 -0.323 9.752 2.817 1.00 0.00 H new ATOM 0 HG SER A 34 -1.949 11.310 2.251 1.00 0.00 H new ATOM 491 N THR A 35 1.037 7.775 1.543 1.00 0.00 N ATOM 492 CA THR A 35 2.262 7.657 0.771 1.00 0.00 C ATOM 493 C THR A 35 2.630 6.184 0.577 1.00 0.00 C ATOM 494 O THR A 35 1.983 5.300 1.137 1.00 0.00 O ATOM 495 CB THR A 35 3.349 8.466 1.481 1.00 0.00 C ATOM 496 OG1 THR A 35 3.417 7.888 2.782 1.00 0.00 O ATOM 497 CG2 THR A 35 2.927 9.914 1.738 1.00 0.00 C ATOM 0 H THR A 35 1.158 7.683 2.552 1.00 0.00 H new ATOM 0 HA THR A 35 2.138 8.064 -0.233 1.00 0.00 H new ATOM 0 HB THR A 35 4.260 8.454 0.883 1.00 0.00 H new ATOM 0 HG1 THR A 35 4.099 8.352 3.311 1.00 0.00 H new ATOM 0 HG21 THR A 35 3.734 10.444 2.244 1.00 0.00 H new ATOM 0 HG22 THR A 35 2.710 10.404 0.789 1.00 0.00 H new ATOM 0 HG23 THR A 35 2.035 9.927 2.365 1.00 0.00 H new ATOM 505 N MET A 36 3.667 5.966 -0.218 1.00 0.00 N ATOM 506 CA MET A 36 4.128 4.616 -0.493 1.00 0.00 C ATOM 507 C MET A 36 4.770 3.993 0.748 1.00 0.00 C ATOM 508 O MET A 36 4.344 2.934 1.207 1.00 0.00 O ATOM 509 CB MET A 36 5.147 4.646 -1.634 1.00 0.00 C ATOM 510 CG MET A 36 5.730 3.254 -1.886 1.00 0.00 C ATOM 511 SD MET A 36 6.536 3.209 -3.478 1.00 0.00 S ATOM 512 CE MET A 36 5.869 1.684 -4.121 1.00 0.00 C ATOM 0 H MET A 36 4.201 6.702 -0.681 1.00 0.00 H new ATOM 0 HA MET A 36 3.268 4.010 -0.778 1.00 0.00 H new ATOM 0 HB2 MET A 36 4.670 5.014 -2.542 1.00 0.00 H new ATOM 0 HB3 MET A 36 5.950 5.342 -1.391 1.00 0.00 H new ATOM 0 HG2 MET A 36 6.443 3.002 -1.101 1.00 0.00 H new ATOM 0 HG3 MET A 36 4.937 2.507 -1.849 1.00 0.00 H new ATOM 0 HE1 MET A 36 5.823 1.737 -5.209 1.00 0.00 H new ATOM 0 HE2 MET A 36 6.509 0.853 -3.825 1.00 0.00 H new ATOM 0 HE3 MET A 36 4.866 1.529 -3.723 1.00 0.00 H new ATOM 522 N GLU A 37 5.785 4.676 1.256 1.00 0.00 N ATOM 523 CA GLU A 37 6.491 4.203 2.435 1.00 0.00 C ATOM 524 C GLU A 37 5.501 3.626 3.450 1.00 0.00 C ATOM 525 O GLU A 37 5.705 2.528 3.966 1.00 0.00 O ATOM 526 CB GLU A 37 7.327 5.322 3.060 1.00 0.00 C ATOM 527 CG GLU A 37 8.013 4.844 4.341 1.00 0.00 C ATOM 528 CD GLU A 37 9.534 4.956 4.223 1.00 0.00 C ATOM 529 OE1 GLU A 37 10.038 4.689 3.110 1.00 0.00 O ATOM 530 OE2 GLU A 37 10.159 5.305 5.247 1.00 0.00 O ATOM 0 H GLU A 37 6.136 5.554 0.873 1.00 0.00 H new ATOM 0 HA GLU A 37 7.175 3.410 2.131 1.00 0.00 H new ATOM 0 HB2 GLU A 37 8.078 5.662 2.346 1.00 0.00 H new ATOM 0 HB3 GLU A 37 6.688 6.177 3.282 1.00 0.00 H new ATOM 0 HG2 GLU A 37 7.666 5.437 5.187 1.00 0.00 H new ATOM 0 HG3 GLU A 37 7.735 3.809 4.542 1.00 0.00 H new ATOM 537 N GLN A 38 4.451 4.393 3.706 1.00 0.00 N ATOM 538 CA GLN A 38 3.430 3.971 4.650 1.00 0.00 C ATOM 539 C GLN A 38 2.823 2.636 4.214 1.00 0.00 C ATOM 540 O GLN A 38 2.749 1.697 5.004 1.00 0.00 O ATOM 541 CB GLN A 38 2.348 5.042 4.801 1.00 0.00 C ATOM 542 CG GLN A 38 2.831 6.189 5.692 1.00 0.00 C ATOM 543 CD GLN A 38 1.725 7.225 5.901 1.00 0.00 C ATOM 544 OE1 GLN A 38 0.662 6.938 6.426 1.00 0.00 O ATOM 545 NE2 GLN A 38 2.034 8.442 5.462 1.00 0.00 N ATOM 0 H GLN A 38 4.285 5.303 3.277 1.00 0.00 H new ATOM 0 HA GLN A 38 3.898 3.834 5.625 1.00 0.00 H new ATOM 0 HB2 GLN A 38 2.076 5.429 3.819 1.00 0.00 H new ATOM 0 HB3 GLN A 38 1.449 4.598 5.229 1.00 0.00 H new ATOM 0 HG2 GLN A 38 3.152 5.795 6.656 1.00 0.00 H new ATOM 0 HG3 GLN A 38 3.700 6.666 5.238 1.00 0.00 H new ATOM 0 HE21 GLN A 38 2.943 8.613 5.032 1.00 0.00 H new ATOM 0 HE22 GLN A 38 1.362 9.204 5.556 1.00 0.00 H new ATOM 554 N ALA A 39 2.404 2.595 2.958 1.00 0.00 N ATOM 555 CA ALA A 39 1.806 1.391 2.407 1.00 0.00 C ATOM 556 C ALA A 39 2.610 0.172 2.865 1.00 0.00 C ATOM 557 O ALA A 39 2.040 -0.812 3.333 1.00 0.00 O ATOM 558 CB ALA A 39 1.737 1.505 0.883 1.00 0.00 C ATOM 0 H ALA A 39 2.467 3.377 2.306 1.00 0.00 H new ATOM 0 HA ALA A 39 0.786 1.269 2.770 1.00 0.00 H new ATOM 0 HB1 ALA A 39 1.288 0.601 0.470 1.00 0.00 H new ATOM 0 HB2 ALA A 39 1.131 2.369 0.610 1.00 0.00 H new ATOM 0 HB3 ALA A 39 2.743 1.626 0.481 1.00 0.00 H new ATOM 564 N THR A 40 3.922 0.278 2.714 1.00 0.00 N ATOM 565 CA THR A 40 4.810 -0.803 3.105 1.00 0.00 C ATOM 566 C THR A 40 4.526 -1.231 4.546 1.00 0.00 C ATOM 567 O THR A 40 4.105 -2.361 4.791 1.00 0.00 O ATOM 568 CB THR A 40 6.250 -0.336 2.883 1.00 0.00 C ATOM 569 OG1 THR A 40 6.192 0.402 1.665 1.00 0.00 O ATOM 570 CG2 THR A 40 7.200 -1.494 2.572 1.00 0.00 C ATOM 0 H THR A 40 4.391 1.096 2.326 1.00 0.00 H new ATOM 0 HA THR A 40 4.644 -1.691 2.496 1.00 0.00 H new ATOM 0 HB THR A 40 6.600 0.193 3.769 1.00 0.00 H new ATOM 0 HG1 THR A 40 7.084 0.743 1.447 1.00 0.00 H new ATOM 0 HG21 THR A 40 8.208 -1.108 2.423 1.00 0.00 H new ATOM 0 HG22 THR A 40 7.200 -2.198 3.404 1.00 0.00 H new ATOM 0 HG23 THR A 40 6.869 -2.003 1.667 1.00 0.00 H new ATOM 578 N GLU A 41 4.767 -0.306 5.463 1.00 0.00 N ATOM 579 CA GLU A 41 4.543 -0.573 6.874 1.00 0.00 C ATOM 580 C GLU A 41 3.261 -1.387 7.062 1.00 0.00 C ATOM 581 O GLU A 41 3.304 -2.516 7.548 1.00 0.00 O ATOM 582 CB GLU A 41 4.489 0.728 7.677 1.00 0.00 C ATOM 583 CG GLU A 41 4.857 0.484 9.142 1.00 0.00 C ATOM 584 CD GLU A 41 4.084 1.427 10.066 1.00 0.00 C ATOM 585 OE1 GLU A 41 4.214 2.653 9.863 1.00 0.00 O ATOM 586 OE2 GLU A 41 3.380 0.899 10.955 1.00 0.00 O ATOM 0 H GLU A 41 5.115 0.630 5.257 1.00 0.00 H new ATOM 0 HA GLU A 41 5.382 -1.159 7.251 1.00 0.00 H new ATOM 0 HB2 GLU A 41 5.174 1.456 7.243 1.00 0.00 H new ATOM 0 HB3 GLU A 41 3.488 1.156 7.616 1.00 0.00 H new ATOM 0 HG2 GLU A 41 4.639 -0.550 9.408 1.00 0.00 H new ATOM 0 HG3 GLU A 41 5.928 0.630 9.281 1.00 0.00 H new ATOM 593 N TYR A 42 2.150 -0.783 6.666 1.00 0.00 N ATOM 594 CA TYR A 42 0.859 -1.437 6.785 1.00 0.00 C ATOM 595 C TYR A 42 0.971 -2.932 6.478 1.00 0.00 C ATOM 596 O TYR A 42 0.541 -3.767 7.272 1.00 0.00 O ATOM 597 CB TYR A 42 -0.045 -0.780 5.740 1.00 0.00 C ATOM 598 CG TYR A 42 -1.528 -1.122 5.897 1.00 0.00 C ATOM 599 CD1 TYR A 42 -2.029 -2.286 5.349 1.00 0.00 C ATOM 600 CD2 TYR A 42 -2.365 -0.267 6.585 1.00 0.00 C ATOM 601 CE1 TYR A 42 -3.425 -2.608 5.497 1.00 0.00 C ATOM 602 CE2 TYR A 42 -3.760 -0.589 6.732 1.00 0.00 C ATOM 603 CZ TYR A 42 -4.222 -1.744 6.181 1.00 0.00 C ATOM 604 OH TYR A 42 -5.540 -2.048 6.320 1.00 0.00 O ATOM 0 H TYR A 42 2.118 0.153 6.262 1.00 0.00 H new ATOM 0 HA TYR A 42 0.469 -1.335 7.798 1.00 0.00 H new ATOM 0 HB2 TYR A 42 0.076 0.302 5.798 1.00 0.00 H new ATOM 0 HB3 TYR A 42 0.284 -1.084 4.747 1.00 0.00 H new ATOM 0 HD1 TYR A 42 -1.374 -2.955 4.810 1.00 0.00 H new ATOM 0 HD2 TYR A 42 -1.973 0.644 7.013 1.00 0.00 H new ATOM 0 HE1 TYR A 42 -3.830 -3.516 5.074 1.00 0.00 H new ATOM 0 HE2 TYR A 42 -4.425 0.072 7.268 1.00 0.00 H new ATOM 0 HH TYR A 42 -5.986 -1.341 6.832 1.00 0.00 H new ATOM 614 N LEU A 43 1.552 -3.224 5.323 1.00 0.00 N ATOM 615 CA LEU A 43 1.726 -4.603 4.901 1.00 0.00 C ATOM 616 C LEU A 43 2.799 -5.266 5.767 1.00 0.00 C ATOM 617 O LEU A 43 2.537 -6.272 6.424 1.00 0.00 O ATOM 618 CB LEU A 43 2.019 -4.671 3.401 1.00 0.00 C ATOM 619 CG LEU A 43 0.857 -4.309 2.473 1.00 0.00 C ATOM 620 CD1 LEU A 43 1.361 -3.608 1.211 1.00 0.00 C ATOM 621 CD2 LEU A 43 0.012 -5.542 2.146 1.00 0.00 C ATOM 0 H LEU A 43 1.908 -2.529 4.667 1.00 0.00 H new ATOM 0 HA LEU A 43 0.804 -5.165 5.049 1.00 0.00 H new ATOM 0 HB2 LEU A 43 2.853 -4.004 3.183 1.00 0.00 H new ATOM 0 HB3 LEU A 43 2.348 -5.682 3.161 1.00 0.00 H new ATOM 0 HG LEU A 43 0.210 -3.604 2.995 1.00 0.00 H new ATOM 0 HD11 LEU A 43 0.515 -3.362 0.569 1.00 0.00 H new ATOM 0 HD12 LEU A 43 1.885 -2.693 1.488 1.00 0.00 H new ATOM 0 HD13 LEU A 43 2.043 -4.269 0.675 1.00 0.00 H new ATOM 0 HD21 LEU A 43 -0.807 -5.257 1.485 1.00 0.00 H new ATOM 0 HD22 LEU A 43 0.634 -6.289 1.652 1.00 0.00 H new ATOM 0 HD23 LEU A 43 -0.394 -5.960 3.067 1.00 0.00 H new ATOM 633 N LEU A 44 3.984 -4.674 5.741 1.00 0.00 N ATOM 634 CA LEU A 44 5.098 -5.194 6.516 1.00 0.00 C ATOM 635 C LEU A 44 4.592 -5.646 7.888 1.00 0.00 C ATOM 636 O LEU A 44 4.895 -6.752 8.331 1.00 0.00 O ATOM 637 CB LEU A 44 6.228 -4.165 6.586 1.00 0.00 C ATOM 638 CG LEU A 44 7.306 -4.279 5.507 1.00 0.00 C ATOM 639 CD1 LEU A 44 8.238 -3.066 5.532 1.00 0.00 C ATOM 640 CD2 LEU A 44 8.075 -5.596 5.636 1.00 0.00 C ATOM 0 H LEU A 44 4.197 -3.839 5.195 1.00 0.00 H new ATOM 0 HA LEU A 44 5.525 -6.070 6.029 1.00 0.00 H new ATOM 0 HB2 LEU A 44 5.789 -3.169 6.530 1.00 0.00 H new ATOM 0 HB3 LEU A 44 6.708 -4.247 7.561 1.00 0.00 H new ATOM 0 HG LEU A 44 6.815 -4.287 4.534 1.00 0.00 H new ATOM 0 HD11 LEU A 44 8.995 -3.173 4.755 1.00 0.00 H new ATOM 0 HD12 LEU A 44 7.660 -2.159 5.353 1.00 0.00 H new ATOM 0 HD13 LEU A 44 8.724 -3.001 6.505 1.00 0.00 H new ATOM 0 HD21 LEU A 44 8.835 -5.651 4.857 1.00 0.00 H new ATOM 0 HD22 LEU A 44 8.554 -5.643 6.614 1.00 0.00 H new ATOM 0 HD23 LEU A 44 7.384 -6.433 5.529 1.00 0.00 H new