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 11 GLN : amide:sc= -3.97! C(o=-12!,f=-19!) USER MOD Set 1.2: A 12 GLN :FLIP amide:sc= 0 F(o=-14,f=-12) USER MOD Set 1.3: A 15 GLN : amide:sc= -2 K(o=-12,f=-15!) USER MOD Set 1.4: A 36 MET CE :methyl 159:sc= -6.41 (180deg=-3.79) USER MOD Single : A 10 GLN : amide:sc=-0.00485 X(o=-0.0048,f=0) USER MOD Single : A 14 GLN :FLIP amide:sc=-0.00168 F(o=-0.51,f=-0.0017) USER MOD Single : A 17 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 19 MET CE :methyl -123:sc= 0 (180deg=-0.00223) USER MOD Single : A 22 THR OG1 : rot 30:sc= 0.163 USER MOD Single : A 25 HIS : no HD1:sc= -13.9! C(o=-14!,f=-15!) USER MOD Single : A 27 MET CE :methyl 180:sc= -0.0316 (180deg=-0.0316) USER MOD Single : A 32 ASN :FLIP amide:sc= -0.654 F(o=-1.4!,f=-0.65) USER MOD Single : A 33 THR OG1 : rot 180:sc= -0.224 USER MOD Single : A 34 SER OG : rot 14:sc= 0.718 USER MOD Single : A 35 THR OG1 : rot -156:sc= -0.27 USER MOD Single : A 38 GLN : amide:sc=-0.00464 K(o=-0.0046,f=-2.6!) USER MOD Single : A 40 THR OG1 : rot 97:sc= 0.49 USER MOD Single : A 42 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 96 N GLN A 10 -2.985 2.280 -8.431 1.00 0.00 N ATOM 97 CA GLN A 10 -2.598 0.947 -8.863 1.00 0.00 C ATOM 98 C GLN A 10 -1.088 0.758 -8.712 1.00 0.00 C ATOM 99 O GLN A 10 -0.633 -0.285 -8.244 1.00 0.00 O ATOM 100 CB GLN A 10 -3.042 0.688 -10.304 1.00 0.00 C ATOM 101 CG GLN A 10 -4.413 0.010 -10.342 1.00 0.00 C ATOM 102 CD GLN A 10 -5.069 0.177 -11.715 1.00 0.00 C ATOM 103 OE1 GLN A 10 -5.433 1.265 -12.130 1.00 0.00 O ATOM 104 NE2 GLN A 10 -5.200 -0.960 -12.393 1.00 0.00 N ATOM 0 HA GLN A 10 -3.101 0.219 -8.226 1.00 0.00 H new ATOM 0 HB2 GLN A 10 -3.083 1.630 -10.851 1.00 0.00 H new ATOM 0 HB3 GLN A 10 -2.307 0.059 -10.807 1.00 0.00 H new ATOM 0 HG2 GLN A 10 -4.305 -1.050 -10.113 1.00 0.00 H new ATOM 0 HG3 GLN A 10 -5.056 0.438 -9.573 1.00 0.00 H new ATOM 0 HE21 GLN A 10 -4.874 -1.837 -11.987 1.00 0.00 H new ATOM 0 HE22 GLN A 10 -5.627 -0.955 -13.319 1.00 0.00 H new ATOM 113 N GLN A 11 -0.351 1.782 -9.117 1.00 0.00 N ATOM 114 CA GLN A 11 1.099 1.741 -9.033 1.00 0.00 C ATOM 115 C GLN A 11 1.535 1.077 -7.725 1.00 0.00 C ATOM 116 O GLN A 11 2.028 -0.050 -7.732 1.00 0.00 O ATOM 117 CB GLN A 11 1.695 3.144 -9.161 1.00 0.00 C ATOM 118 CG GLN A 11 3.145 3.081 -9.644 1.00 0.00 C ATOM 119 CD GLN A 11 4.020 2.309 -8.654 1.00 0.00 C ATOM 120 OE1 GLN A 11 4.428 1.184 -8.893 1.00 0.00 O ATOM 121 NE2 GLN A 11 4.283 2.973 -7.532 1.00 0.00 N ATOM 0 H GLN A 11 -0.731 2.646 -9.504 1.00 0.00 H new ATOM 0 HA GLN A 11 1.476 1.145 -9.864 1.00 0.00 H new ATOM 0 HB2 GLN A 11 1.101 3.733 -9.859 1.00 0.00 H new ATOM 0 HB3 GLN A 11 1.651 3.651 -8.197 1.00 0.00 H new ATOM 0 HG2 GLN A 11 3.186 2.601 -10.622 1.00 0.00 H new ATOM 0 HG3 GLN A 11 3.535 4.091 -9.768 1.00 0.00 H new ATOM 0 HE21 GLN A 11 3.910 3.912 -7.396 1.00 0.00 H new ATOM 0 HE22 GLN A 11 4.858 2.543 -6.808 1.00 0.00 H new ATOM 130 N GLN A 12 1.340 1.804 -6.635 1.00 0.00 N ATOM 131 CA GLN A 12 1.708 1.300 -5.323 1.00 0.00 C ATOM 132 C GLN A 12 1.119 -0.096 -5.107 1.00 0.00 C ATOM 133 O GLN A 12 1.832 -1.021 -4.720 1.00 0.00 O ATOM 134 CB GLN A 12 1.259 2.261 -4.221 1.00 0.00 C ATOM 135 CG GLN A 12 2.301 3.358 -3.992 1.00 0.00 C ATOM 136 CD GLN A 12 1.819 4.698 -4.551 1.00 0.00 C ATOM 137 OE1 GLN A 12 1.933 4.805 -5.872 1.00 0.00 O flip ATOM 138 NE2 GLN A 12 1.373 5.576 -3.831 1.00 0.00 N flip ATOM 0 H GLN A 12 0.932 2.739 -6.633 1.00 0.00 H new ATOM 0 HA GLN A 12 2.794 1.226 -5.275 1.00 0.00 H new ATOM 0 HB2 GLN A 12 0.305 2.712 -4.493 1.00 0.00 H new ATOM 0 HB3 GLN A 12 1.098 1.709 -3.295 1.00 0.00 H new ATOM 0 HG2 GLN A 12 2.502 3.456 -2.925 1.00 0.00 H new ATOM 0 HG3 GLN A 12 3.240 3.078 -4.469 1.00 0.00 H new ATOM 0 HE21 GLN A 12 1.313 5.428 -2.824 1.00 0.00 H new ATOM 0 HE22 GLN A 12 1.060 6.458 -4.236 1.00 0.00 H new ATOM 147 N LEU A 13 -0.175 -0.204 -5.366 1.00 0.00 N ATOM 148 CA LEU A 13 -0.868 -1.471 -5.205 1.00 0.00 C ATOM 149 C LEU A 13 -0.025 -2.590 -5.821 1.00 0.00 C ATOM 150 O LEU A 13 0.303 -3.566 -5.149 1.00 0.00 O ATOM 151 CB LEU A 13 -2.285 -1.384 -5.775 1.00 0.00 C ATOM 152 CG LEU A 13 -3.000 -2.717 -6.001 1.00 0.00 C ATOM 153 CD1 LEU A 13 -3.872 -3.083 -4.798 1.00 0.00 C ATOM 154 CD2 LEU A 13 -3.802 -2.695 -7.304 1.00 0.00 C ATOM 0 H LEU A 13 -0.763 0.566 -5.687 1.00 0.00 H new ATOM 0 HA LEU A 13 -0.989 -1.707 -4.148 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -2.890 -0.780 -5.100 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -2.241 -0.852 -6.726 1.00 0.00 H new ATOM 0 HG LEU A 13 -2.245 -3.497 -6.100 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -4.369 -4.035 -4.985 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -3.248 -3.168 -3.909 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -4.621 -2.307 -4.642 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -4.300 -3.655 -7.441 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -4.548 -1.902 -7.259 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -3.129 -2.513 -8.142 1.00 0.00 H new ATOM 166 N GLN A 14 0.300 -2.410 -7.093 1.00 0.00 N ATOM 167 CA GLN A 14 1.098 -3.392 -7.807 1.00 0.00 C ATOM 168 C GLN A 14 2.467 -3.549 -7.142 1.00 0.00 C ATOM 169 O GLN A 14 2.920 -4.667 -6.902 1.00 0.00 O ATOM 170 CB GLN A 14 1.246 -3.011 -9.281 1.00 0.00 C ATOM 171 CG GLN A 14 0.502 -4.001 -10.180 1.00 0.00 C ATOM 172 CD GLN A 14 1.313 -5.283 -10.374 1.00 0.00 C ATOM 173 OE1 GLN A 14 1.084 -6.213 -9.450 1.00 0.00 O flip ATOM 174 NE2 GLN A 14 2.096 -5.420 -11.299 1.00 0.00 N flip ATOM 0 H GLN A 14 0.025 -1.599 -7.647 1.00 0.00 H new ATOM 0 HA GLN A 14 0.582 -4.351 -7.763 1.00 0.00 H new ATOM 0 HB2 GLN A 14 0.857 -2.005 -9.441 1.00 0.00 H new ATOM 0 HB3 GLN A 14 2.302 -2.991 -9.551 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -0.465 -4.242 -9.739 1.00 0.00 H new ATOM 0 HG3 GLN A 14 0.305 -3.541 -11.148 1.00 0.00 H new ATOM 0 HE21 GLN A 14 2.225 -4.666 -11.974 1.00 0.00 H new ATOM 0 HE22 GLN A 14 2.622 -6.288 -11.398 1.00 0.00 H new ATOM 183 N GLN A 15 3.088 -2.412 -6.862 1.00 0.00 N ATOM 184 CA GLN A 15 4.396 -2.409 -6.230 1.00 0.00 C ATOM 185 C GLN A 15 4.411 -3.370 -5.039 1.00 0.00 C ATOM 186 O GLN A 15 5.283 -4.233 -4.945 1.00 0.00 O ATOM 187 CB GLN A 15 4.793 -0.996 -5.799 1.00 0.00 C ATOM 188 CG GLN A 15 5.709 -0.344 -6.836 1.00 0.00 C ATOM 189 CD GLN A 15 7.172 -0.400 -6.388 1.00 0.00 C ATOM 190 OE1 GLN A 15 7.547 -1.143 -5.497 1.00 0.00 O ATOM 191 NE2 GLN A 15 7.973 0.427 -7.054 1.00 0.00 N ATOM 0 H GLN A 15 2.709 -1.486 -7.062 1.00 0.00 H new ATOM 0 HA GLN A 15 5.131 -2.751 -6.958 1.00 0.00 H new ATOM 0 HB2 GLN A 15 3.898 -0.388 -5.665 1.00 0.00 H new ATOM 0 HB3 GLN A 15 5.299 -1.035 -4.834 1.00 0.00 H new ATOM 0 HG2 GLN A 15 5.599 -0.852 -7.794 1.00 0.00 H new ATOM 0 HG3 GLN A 15 5.411 0.693 -6.989 1.00 0.00 H new ATOM 0 HE21 GLN A 15 7.593 1.023 -7.790 1.00 0.00 H new ATOM 0 HE22 GLN A 15 8.967 0.465 -6.829 1.00 0.00 H new ATOM 200 N LEU A 16 3.437 -3.189 -4.160 1.00 0.00 N ATOM 201 CA LEU A 16 3.327 -4.029 -2.980 1.00 0.00 C ATOM 202 C LEU A 16 2.886 -5.433 -3.397 1.00 0.00 C ATOM 203 O LEU A 16 3.592 -6.409 -3.150 1.00 0.00 O ATOM 204 CB LEU A 16 2.410 -3.379 -1.942 1.00 0.00 C ATOM 205 CG LEU A 16 2.627 -1.884 -1.697 1.00 0.00 C ATOM 206 CD1 LEU A 16 1.525 -1.309 -0.806 1.00 0.00 C ATOM 207 CD2 LEU A 16 4.022 -1.619 -1.128 1.00 0.00 C ATOM 0 H LEU A 16 2.716 -2.472 -4.241 1.00 0.00 H new ATOM 0 HA LEU A 16 4.297 -4.131 -2.494 1.00 0.00 H new ATOM 0 HB2 LEU A 16 1.377 -3.529 -2.254 1.00 0.00 H new ATOM 0 HB3 LEU A 16 2.536 -3.904 -0.995 1.00 0.00 H new ATOM 0 HG LEU A 16 2.567 -1.368 -2.655 1.00 0.00 H new ATOM 0 HD11 LEU A 16 1.703 -0.245 -0.648 1.00 0.00 H new ATOM 0 HD12 LEU A 16 0.558 -1.447 -1.289 1.00 0.00 H new ATOM 0 HD13 LEU A 16 1.528 -1.824 0.155 1.00 0.00 H new ATOM 0 HD21 LEU A 16 4.150 -0.549 -0.963 1.00 0.00 H new ATOM 0 HD22 LEU A 16 4.136 -2.148 -0.182 1.00 0.00 H new ATOM 0 HD23 LEU A 16 4.775 -1.970 -1.833 1.00 0.00 H new ATOM 219 N MET A 17 1.719 -5.490 -4.023 1.00 0.00 N ATOM 220 CA MET A 17 1.175 -6.758 -4.478 1.00 0.00 C ATOM 221 C MET A 17 2.274 -7.648 -5.063 1.00 0.00 C ATOM 222 O MET A 17 2.224 -8.870 -4.930 1.00 0.00 O ATOM 223 CB MET A 17 0.104 -6.503 -5.540 1.00 0.00 C ATOM 224 CG MET A 17 -1.236 -6.148 -4.894 1.00 0.00 C ATOM 225 SD MET A 17 -2.368 -7.521 -5.043 1.00 0.00 S ATOM 226 CE MET A 17 -2.965 -7.250 -6.704 1.00 0.00 C ATOM 0 H MET A 17 1.135 -4.678 -4.226 1.00 0.00 H new ATOM 0 HA MET A 17 0.735 -7.271 -3.623 1.00 0.00 H new ATOM 0 HB2 MET A 17 0.422 -5.692 -6.195 1.00 0.00 H new ATOM 0 HB3 MET A 17 -0.013 -7.389 -6.164 1.00 0.00 H new ATOM 0 HG2 MET A 17 -1.088 -5.900 -3.843 1.00 0.00 H new ATOM 0 HG3 MET A 17 -1.658 -5.265 -5.373 1.00 0.00 H new ATOM 0 HE1 MET A 17 -3.688 -8.024 -6.962 1.00 0.00 H new ATOM 0 HE2 MET A 17 -3.444 -6.273 -6.764 1.00 0.00 H new ATOM 0 HE3 MET A 17 -2.129 -7.288 -7.402 1.00 0.00 H new ATOM 236 N ASP A 18 3.239 -7.001 -5.698 1.00 0.00 N ATOM 237 CA ASP A 18 4.348 -7.718 -6.304 1.00 0.00 C ATOM 238 C ASP A 18 5.179 -8.385 -5.206 1.00 0.00 C ATOM 239 O ASP A 18 5.481 -9.575 -5.288 1.00 0.00 O ATOM 240 CB ASP A 18 5.263 -6.766 -7.078 1.00 0.00 C ATOM 241 CG ASP A 18 6.663 -7.310 -7.370 1.00 0.00 C ATOM 242 OD1 ASP A 18 7.501 -7.247 -6.444 1.00 0.00 O ATOM 243 OD2 ASP A 18 6.864 -7.776 -8.512 1.00 0.00 O ATOM 0 H ASP A 18 3.276 -5.987 -5.806 1.00 0.00 H new ATOM 0 HA ASP A 18 3.936 -8.459 -6.990 1.00 0.00 H new ATOM 0 HB2 ASP A 18 4.783 -6.513 -8.024 1.00 0.00 H new ATOM 0 HB3 ASP A 18 5.360 -5.839 -6.512 1.00 0.00 H new ATOM 248 N MET A 19 5.525 -7.590 -4.205 1.00 0.00 N ATOM 249 CA MET A 19 6.316 -8.088 -3.092 1.00 0.00 C ATOM 250 C MET A 19 5.772 -9.427 -2.590 1.00 0.00 C ATOM 251 O MET A 19 6.521 -10.245 -2.057 1.00 0.00 O ATOM 252 CB MET A 19 6.293 -7.068 -1.952 1.00 0.00 C ATOM 253 CG MET A 19 7.163 -5.854 -2.286 1.00 0.00 C ATOM 254 SD MET A 19 8.385 -5.609 -1.008 1.00 0.00 S ATOM 255 CE MET A 19 7.346 -4.968 0.295 1.00 0.00 C ATOM 0 H MET A 19 5.272 -6.604 -4.141 1.00 0.00 H new ATOM 0 HA MET A 19 7.339 -8.238 -3.436 1.00 0.00 H new ATOM 0 HB2 MET A 19 5.268 -6.746 -1.768 1.00 0.00 H new ATOM 0 HB3 MET A 19 6.650 -7.535 -1.034 1.00 0.00 H new ATOM 0 HG2 MET A 19 7.655 -6.002 -3.247 1.00 0.00 H new ATOM 0 HG3 MET A 19 6.540 -4.965 -2.380 1.00 0.00 H new ATOM 0 HE1 MET A 19 7.718 -3.993 0.610 1.00 0.00 H new ATOM 0 HE2 MET A 19 6.325 -4.866 -0.071 1.00 0.00 H new ATOM 0 HE3 MET A 19 7.361 -5.653 1.142 1.00 0.00 H new ATOM 265 N GLY A 20 4.473 -9.610 -2.777 1.00 0.00 N ATOM 266 CA GLY A 20 3.820 -10.836 -2.350 1.00 0.00 C ATOM 267 C GLY A 20 2.824 -10.562 -1.222 1.00 0.00 C ATOM 268 O GLY A 20 3.010 -11.025 -0.098 1.00 0.00 O ATOM 0 H GLY A 20 3.855 -8.929 -3.219 1.00 0.00 H new ATOM 0 HA2 GLY A 20 3.302 -11.290 -3.195 1.00 0.00 H new ATOM 0 HA3 GLY A 20 4.569 -11.553 -2.013 1.00 0.00 H new ATOM 272 N PHE A 21 1.787 -9.809 -1.561 1.00 0.00 N ATOM 273 CA PHE A 21 0.761 -9.468 -0.591 1.00 0.00 C ATOM 274 C PHE A 21 -0.637 -9.696 -1.169 1.00 0.00 C ATOM 275 O PHE A 21 -0.780 -10.030 -2.344 1.00 0.00 O ATOM 276 CB PHE A 21 0.929 -7.982 -0.266 1.00 0.00 C ATOM 277 CG PHE A 21 2.011 -7.692 0.776 1.00 0.00 C ATOM 278 CD1 PHE A 21 2.090 -8.449 1.904 1.00 0.00 C ATOM 279 CD2 PHE A 21 2.895 -6.678 0.575 1.00 0.00 C ATOM 280 CE1 PHE A 21 3.094 -8.180 2.871 1.00 0.00 C ATOM 281 CE2 PHE A 21 3.899 -6.408 1.542 1.00 0.00 C ATOM 282 CZ PHE A 21 3.978 -7.165 2.670 1.00 0.00 C ATOM 0 H PHE A 21 1.636 -9.426 -2.494 1.00 0.00 H new ATOM 0 HA PHE A 21 0.865 -10.093 0.296 1.00 0.00 H new ATOM 0 HB2 PHE A 21 1.169 -7.445 -1.183 1.00 0.00 H new ATOM 0 HB3 PHE A 21 -0.022 -7.589 0.094 1.00 0.00 H new ATOM 0 HD1 PHE A 21 1.389 -9.255 2.064 1.00 0.00 H new ATOM 0 HD2 PHE A 21 2.833 -6.078 -0.321 1.00 0.00 H new ATOM 0 HE1 PHE A 21 3.156 -8.781 3.766 1.00 0.00 H new ATOM 0 HE2 PHE A 21 4.600 -5.602 1.382 1.00 0.00 H new ATOM 0 HZ PHE A 21 4.742 -6.960 3.405 1.00 0.00 H new ATOM 292 N THR A 22 -1.633 -9.506 -0.316 1.00 0.00 N ATOM 293 CA THR A 22 -3.015 -9.686 -0.727 1.00 0.00 C ATOM 294 C THR A 22 -3.640 -8.342 -1.103 1.00 0.00 C ATOM 295 O THR A 22 -3.555 -7.379 -0.342 1.00 0.00 O ATOM 296 CB THR A 22 -3.755 -10.405 0.403 1.00 0.00 C ATOM 297 OG1 THR A 22 -3.558 -9.564 1.537 1.00 0.00 O ATOM 298 CG2 THR A 22 -3.084 -11.723 0.797 1.00 0.00 C ATOM 0 H THR A 22 -1.510 -9.229 0.658 1.00 0.00 H new ATOM 0 HA THR A 22 -3.083 -10.302 -1.624 1.00 0.00 H new ATOM 0 HB THR A 22 -4.784 -10.598 0.098 1.00 0.00 H new ATOM 0 HG1 THR A 22 -3.469 -8.633 1.243 1.00 0.00 H new ATOM 0 HG21 THR A 22 -3.649 -12.192 1.602 1.00 0.00 H new ATOM 0 HG22 THR A 22 -3.058 -12.390 -0.065 1.00 0.00 H new ATOM 0 HG23 THR A 22 -2.066 -11.527 1.134 1.00 0.00 H new ATOM 306 N ARG A 23 -4.255 -8.318 -2.277 1.00 0.00 N ATOM 307 CA ARG A 23 -4.894 -7.107 -2.763 1.00 0.00 C ATOM 308 C ARG A 23 -5.677 -6.431 -1.636 1.00 0.00 C ATOM 309 O ARG A 23 -5.496 -5.243 -1.375 1.00 0.00 O ATOM 310 CB ARG A 23 -5.844 -7.413 -3.922 1.00 0.00 C ATOM 311 CG ARG A 23 -6.443 -6.127 -4.494 1.00 0.00 C ATOM 312 CD ARG A 23 -7.346 -6.428 -5.692 1.00 0.00 C ATOM 313 NE ARG A 23 -7.851 -5.165 -6.275 1.00 0.00 N ATOM 314 CZ ARG A 23 -8.803 -5.100 -7.216 1.00 0.00 C ATOM 315 NH1 ARG A 23 -9.358 -6.225 -7.686 1.00 0.00 N ATOM 316 NH2 ARG A 23 -9.199 -3.910 -7.687 1.00 0.00 N ATOM 0 H ARG A 23 -4.324 -9.118 -2.906 1.00 0.00 H new ATOM 0 HA ARG A 23 -4.110 -6.438 -3.118 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -5.307 -7.948 -4.705 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -6.643 -8.069 -3.578 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -7.016 -5.614 -3.722 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -5.642 -5.453 -4.798 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -6.791 -6.989 -6.444 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -8.182 -7.054 -5.380 1.00 0.00 H new ATOM 0 HE ARG A 23 -7.449 -4.289 -5.940 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -9.056 -7.131 -7.328 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -10.083 -6.176 -8.402 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -8.776 -3.054 -7.329 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -9.924 -3.860 -8.403 1.00 0.00 H new ATOM 330 N GLU A 24 -6.530 -7.218 -0.997 1.00 0.00 N ATOM 331 CA GLU A 24 -7.342 -6.710 0.096 1.00 0.00 C ATOM 332 C GLU A 24 -6.526 -5.745 0.959 1.00 0.00 C ATOM 333 O GLU A 24 -6.789 -4.543 0.972 1.00 0.00 O ATOM 334 CB GLU A 24 -7.906 -7.855 0.939 1.00 0.00 C ATOM 335 CG GLU A 24 -9.359 -7.583 1.332 1.00 0.00 C ATOM 336 CD GLU A 24 -10.078 -8.880 1.711 1.00 0.00 C ATOM 337 OE1 GLU A 24 -9.765 -9.404 2.801 1.00 0.00 O ATOM 338 OE2 GLU A 24 -10.923 -9.318 0.900 1.00 0.00 O ATOM 0 H GLU A 24 -6.677 -8.204 -1.215 1.00 0.00 H new ATOM 0 HA GLU A 24 -8.186 -6.165 -0.327 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -7.846 -8.788 0.378 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -7.301 -7.983 1.836 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -9.388 -6.888 2.172 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -9.880 -7.103 0.503 1.00 0.00 H new ATOM 345 N HIS A 25 -5.552 -6.307 1.660 1.00 0.00 N ATOM 346 CA HIS A 25 -4.696 -5.512 2.524 1.00 0.00 C ATOM 347 C HIS A 25 -4.063 -4.378 1.715 1.00 0.00 C ATOM 348 O HIS A 25 -4.170 -3.211 2.087 1.00 0.00 O ATOM 349 CB HIS A 25 -3.659 -6.394 3.222 1.00 0.00 C ATOM 350 CG HIS A 25 -3.228 -5.882 4.575 1.00 0.00 C ATOM 351 ND1 HIS A 25 -1.984 -5.320 4.803 1.00 0.00 N ATOM 352 CD2 HIS A 25 -3.888 -5.852 5.768 1.00 0.00 C ATOM 353 CE1 HIS A 25 -1.910 -4.972 6.079 1.00 0.00 C ATOM 354 NE2 HIS A 25 -3.091 -5.303 6.676 1.00 0.00 N ATOM 0 H HIS A 25 -5.337 -7.304 1.647 1.00 0.00 H new ATOM 0 HA HIS A 25 -5.292 -5.058 3.316 1.00 0.00 H new ATOM 0 HB2 HIS A 25 -4.070 -7.397 3.338 1.00 0.00 H new ATOM 0 HB3 HIS A 25 -2.781 -6.481 2.582 1.00 0.00 H new ATOM 0 HD2 HIS A 25 -4.890 -6.214 5.944 1.00 0.00 H new ATOM 0 HE1 HIS A 25 -1.063 -4.508 6.562 1.00 0.00 H new ATOM 0 HE2 HIS A 25 -3.323 -5.153 7.658 1.00 0.00 H new ATOM 362 N ALA A 26 -3.416 -4.762 0.624 1.00 0.00 N ATOM 363 CA ALA A 26 -2.766 -3.792 -0.240 1.00 0.00 C ATOM 364 C ALA A 26 -3.673 -2.571 -0.404 1.00 0.00 C ATOM 365 O ALA A 26 -3.293 -1.458 -0.046 1.00 0.00 O ATOM 366 CB ALA A 26 -2.425 -4.449 -1.579 1.00 0.00 C ATOM 0 H ALA A 26 -3.328 -5.731 0.319 1.00 0.00 H new ATOM 0 HA ALA A 26 -1.831 -3.450 0.203 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -1.937 -3.721 -2.228 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -1.755 -5.292 -1.410 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -3.340 -4.803 -2.054 1.00 0.00 H new ATOM 372 N MET A 27 -4.857 -2.822 -0.945 1.00 0.00 N ATOM 373 CA MET A 27 -5.822 -1.757 -1.160 1.00 0.00 C ATOM 374 C MET A 27 -6.059 -0.964 0.126 1.00 0.00 C ATOM 375 O MET A 27 -5.767 0.229 0.187 1.00 0.00 O ATOM 376 CB MET A 27 -7.144 -2.357 -1.643 1.00 0.00 C ATOM 377 CG MET A 27 -7.523 -1.812 -3.021 1.00 0.00 C ATOM 378 SD MET A 27 -9.199 -1.198 -2.996 1.00 0.00 S ATOM 379 CE MET A 27 -9.001 0.283 -3.972 1.00 0.00 C ATOM 0 H MET A 27 -5.169 -3.747 -1.241 1.00 0.00 H new ATOM 0 HA MET A 27 -5.424 -1.078 -1.914 1.00 0.00 H new ATOM 0 HB2 MET A 27 -7.060 -3.443 -1.688 1.00 0.00 H new ATOM 0 HB3 MET A 27 -7.934 -2.128 -0.928 1.00 0.00 H new ATOM 0 HG2 MET A 27 -6.839 -1.013 -3.306 1.00 0.00 H new ATOM 0 HG3 MET A 27 -7.426 -2.597 -3.771 1.00 0.00 H new ATOM 0 HE1 MET A 27 -9.960 0.793 -4.057 1.00 0.00 H new ATOM 0 HE2 MET A 27 -8.280 0.943 -3.489 1.00 0.00 H new ATOM 0 HE3 MET A 27 -8.641 0.018 -4.966 1.00 0.00 H new ATOM 389 N GLU A 28 -6.587 -1.659 1.123 1.00 0.00 N ATOM 390 CA GLU A 28 -6.867 -1.034 2.405 1.00 0.00 C ATOM 391 C GLU A 28 -5.660 -0.220 2.874 1.00 0.00 C ATOM 392 O GLU A 28 -5.811 0.903 3.351 1.00 0.00 O ATOM 393 CB GLU A 28 -7.263 -2.080 3.449 1.00 0.00 C ATOM 394 CG GLU A 28 -7.819 -1.413 4.709 1.00 0.00 C ATOM 395 CD GLU A 28 -9.166 -0.745 4.427 1.00 0.00 C ATOM 396 OE1 GLU A 28 -10.160 -1.495 4.316 1.00 0.00 O ATOM 397 OE2 GLU A 28 -9.172 0.501 4.328 1.00 0.00 O ATOM 0 H GLU A 28 -6.828 -2.649 1.069 1.00 0.00 H new ATOM 0 HA GLU A 28 -7.711 -0.355 2.280 1.00 0.00 H new ATOM 0 HB2 GLU A 28 -8.011 -2.753 3.029 1.00 0.00 H new ATOM 0 HB3 GLU A 28 -6.396 -2.688 3.707 1.00 0.00 H new ATOM 0 HG2 GLU A 28 -7.936 -2.157 5.497 1.00 0.00 H new ATOM 0 HG3 GLU A 28 -7.110 -0.670 5.074 1.00 0.00 H new ATOM 404 N ALA A 29 -4.488 -0.819 2.721 1.00 0.00 N ATOM 405 CA ALA A 29 -3.255 -0.164 3.123 1.00 0.00 C ATOM 406 C ALA A 29 -3.250 1.273 2.596 1.00 0.00 C ATOM 407 O ALA A 29 -3.408 2.220 3.364 1.00 0.00 O ATOM 408 CB ALA A 29 -2.058 -0.974 2.620 1.00 0.00 C ATOM 0 H ALA A 29 -4.366 -1.751 2.324 1.00 0.00 H new ATOM 0 HA ALA A 29 -3.183 -0.117 4.210 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -1.133 -0.482 2.922 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -2.092 -1.976 3.047 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -2.095 -1.041 1.533 1.00 0.00 H new ATOM 414 N LEU A 30 -3.067 1.388 1.289 1.00 0.00 N ATOM 415 CA LEU A 30 -3.040 2.693 0.649 1.00 0.00 C ATOM 416 C LEU A 30 -4.196 3.541 1.182 1.00 0.00 C ATOM 417 O LEU A 30 -3.979 4.631 1.710 1.00 0.00 O ATOM 418 CB LEU A 30 -3.038 2.543 -0.873 1.00 0.00 C ATOM 419 CG LEU A 30 -1.680 2.255 -1.517 1.00 0.00 C ATOM 420 CD1 LEU A 30 -1.815 1.232 -2.646 1.00 0.00 C ATOM 421 CD2 LEU A 30 -1.013 3.548 -1.992 1.00 0.00 C ATOM 0 H LEU A 30 -2.936 0.599 0.656 1.00 0.00 H new ATOM 0 HA LEU A 30 -2.118 3.219 0.895 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -3.722 1.738 -1.140 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -3.438 3.459 -1.309 1.00 0.00 H new ATOM 0 HG LEU A 30 -1.029 1.816 -0.761 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -0.836 1.045 -3.087 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -2.217 0.301 -2.247 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -2.489 1.620 -3.410 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -0.050 3.315 -2.446 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -1.651 4.038 -2.727 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -0.862 4.213 -1.142 1.00 0.00 H new ATOM 433 N LEU A 31 -5.399 3.010 1.026 1.00 0.00 N ATOM 434 CA LEU A 31 -6.590 3.705 1.485 1.00 0.00 C ATOM 435 C LEU A 31 -6.357 4.221 2.907 1.00 0.00 C ATOM 436 O LEU A 31 -6.730 5.348 3.230 1.00 0.00 O ATOM 437 CB LEU A 31 -7.820 2.805 1.352 1.00 0.00 C ATOM 438 CG LEU A 31 -8.326 2.567 -0.073 1.00 0.00 C ATOM 439 CD1 LEU A 31 -8.849 1.139 -0.237 1.00 0.00 C ATOM 440 CD2 LEU A 31 -9.374 3.611 -0.465 1.00 0.00 C ATOM 0 H LEU A 31 -5.575 2.106 0.588 1.00 0.00 H new ATOM 0 HA LEU A 31 -6.790 4.574 0.858 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -7.589 1.839 1.800 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -8.630 3.242 1.936 1.00 0.00 H new ATOM 0 HG LEU A 31 -7.486 2.683 -0.758 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -9.202 0.996 -1.258 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -8.047 0.431 -0.028 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -9.671 0.971 0.458 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -9.717 3.419 -1.482 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -10.220 3.553 0.220 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -8.933 4.606 -0.413 1.00 0.00 H new ATOM 452 N ASN A 32 -5.743 3.373 3.717 1.00 0.00 N ATOM 453 CA ASN A 32 -5.456 3.730 5.096 1.00 0.00 C ATOM 454 C ASN A 32 -4.380 4.817 5.124 1.00 0.00 C ATOM 455 O ASN A 32 -4.529 5.825 5.813 1.00 0.00 O ATOM 456 CB ASN A 32 -4.931 2.525 5.879 1.00 0.00 C ATOM 457 CG ASN A 32 -6.029 1.920 6.756 1.00 0.00 C ATOM 458 OD1 ASN A 32 -7.044 1.402 6.071 1.00 0.00 O flip ATOM 459 ND2 ASN A 32 -5.959 1.923 7.974 1.00 0.00 N flip ATOM 0 H ASN A 32 -5.436 2.439 3.445 1.00 0.00 H new ATOM 0 HA ASN A 32 -6.381 4.082 5.553 1.00 0.00 H new ATOM 0 HB2 ASN A 32 -4.558 1.771 5.186 1.00 0.00 H new ATOM 0 HB3 ASN A 32 -4.090 2.830 6.502 1.00 0.00 H new ATOM 0 HD21 ASN A 32 -5.151 2.338 8.437 1.00 0.00 H new ATOM 0 HD22 ASN A 32 -6.709 1.511 8.529 1.00 0.00 H new ATOM 466 N THR A 33 -3.320 4.576 4.367 1.00 0.00 N ATOM 467 CA THR A 33 -2.220 5.522 4.296 1.00 0.00 C ATOM 468 C THR A 33 -2.401 6.462 3.103 1.00 0.00 C ATOM 469 O THR A 33 -3.523 6.843 2.772 1.00 0.00 O ATOM 470 CB THR A 33 -0.914 4.726 4.250 1.00 0.00 C ATOM 471 OG1 THR A 33 -0.874 4.201 2.925 1.00 0.00 O ATOM 472 CG2 THR A 33 -0.954 3.484 5.142 1.00 0.00 C ATOM 0 H THR A 33 -3.200 3.739 3.797 1.00 0.00 H new ATOM 0 HA THR A 33 -2.194 6.165 5.175 1.00 0.00 H new ATOM 0 HB THR A 33 -0.087 5.367 4.557 1.00 0.00 H new ATOM 0 HG1 THR A 33 -0.058 3.672 2.807 1.00 0.00 H new ATOM 0 HG21 THR A 33 -0.003 2.955 5.073 1.00 0.00 H new ATOM 0 HG22 THR A 33 -1.128 3.784 6.175 1.00 0.00 H new ATOM 0 HG23 THR A 33 -1.759 2.827 4.814 1.00 0.00 H new ATOM 480 N SER A 34 -1.280 6.810 2.489 1.00 0.00 N ATOM 481 CA SER A 34 -1.300 7.699 1.339 1.00 0.00 C ATOM 482 C SER A 34 -0.003 7.554 0.542 1.00 0.00 C ATOM 483 O SER A 34 -0.029 7.480 -0.686 1.00 0.00 O ATOM 484 CB SER A 34 -1.498 9.153 1.771 1.00 0.00 C ATOM 485 OG SER A 34 -2.823 9.397 2.235 1.00 0.00 O ATOM 0 H SER A 34 -0.351 6.492 2.766 1.00 0.00 H new ATOM 0 HA SER A 34 -2.141 7.419 0.705 1.00 0.00 H new ATOM 0 HB2 SER A 34 -0.787 9.397 2.560 1.00 0.00 H new ATOM 0 HB3 SER A 34 -1.281 9.813 0.931 1.00 0.00 H new ATOM 0 HG SER A 34 -3.278 8.543 2.391 1.00 0.00 H new ATOM 491 N THR A 35 1.102 7.516 1.273 1.00 0.00 N ATOM 492 CA THR A 35 2.408 7.381 0.649 1.00 0.00 C ATOM 493 C THR A 35 2.790 5.905 0.526 1.00 0.00 C ATOM 494 O THR A 35 2.222 5.054 1.209 1.00 0.00 O ATOM 495 CB THR A 35 3.408 8.202 1.464 1.00 0.00 C ATOM 496 OG1 THR A 35 3.392 7.591 2.752 1.00 0.00 O ATOM 497 CG2 THR A 35 2.921 9.630 1.723 1.00 0.00 C ATOM 0 H THR A 35 1.120 7.576 2.291 1.00 0.00 H new ATOM 0 HA THR A 35 2.402 7.768 -0.370 1.00 0.00 H new ATOM 0 HB THR A 35 4.363 8.234 0.940 1.00 0.00 H new ATOM 0 HG1 THR A 35 3.685 8.240 3.426 1.00 0.00 H new ATOM 0 HG21 THR A 35 3.668 10.169 2.305 1.00 0.00 H new ATOM 0 HG22 THR A 35 2.765 10.139 0.772 1.00 0.00 H new ATOM 0 HG23 THR A 35 1.982 9.600 2.276 1.00 0.00 H new ATOM 505 N MET A 36 3.750 5.646 -0.349 1.00 0.00 N ATOM 506 CA MET A 36 4.215 4.287 -0.570 1.00 0.00 C ATOM 507 C MET A 36 4.858 3.715 0.696 1.00 0.00 C ATOM 508 O MET A 36 4.498 2.627 1.142 1.00 0.00 O ATOM 509 CB MET A 36 5.235 4.275 -1.710 1.00 0.00 C ATOM 510 CG MET A 36 5.672 2.846 -2.040 1.00 0.00 C ATOM 511 SD MET A 36 6.739 2.849 -3.471 1.00 0.00 S ATOM 512 CE MET A 36 5.903 1.642 -4.484 1.00 0.00 C ATOM 0 H MET A 36 4.219 6.354 -0.914 1.00 0.00 H new ATOM 0 HA MET A 36 3.357 3.668 -0.832 1.00 0.00 H new ATOM 0 HB2 MET A 36 4.802 4.740 -2.595 1.00 0.00 H new ATOM 0 HB3 MET A 36 6.105 4.870 -1.431 1.00 0.00 H new ATOM 0 HG2 MET A 36 6.194 2.411 -1.188 1.00 0.00 H new ATOM 0 HG3 MET A 36 4.797 2.224 -2.230 1.00 0.00 H new ATOM 0 HE1 MET A 36 6.191 1.780 -5.526 1.00 0.00 H new ATOM 0 HE2 MET A 36 6.182 0.639 -4.160 1.00 0.00 H new ATOM 0 HE3 MET A 36 4.825 1.769 -4.386 1.00 0.00 H new ATOM 522 N GLU A 37 5.798 4.475 1.238 1.00 0.00 N ATOM 523 CA GLU A 37 6.495 4.057 2.443 1.00 0.00 C ATOM 524 C GLU A 37 5.491 3.615 3.510 1.00 0.00 C ATOM 525 O GLU A 37 5.615 2.528 4.072 1.00 0.00 O ATOM 526 CB GLU A 37 7.398 5.174 2.970 1.00 0.00 C ATOM 527 CG GLU A 37 8.152 4.724 4.223 1.00 0.00 C ATOM 528 CD GLU A 37 7.815 5.620 5.416 1.00 0.00 C ATOM 529 OE1 GLU A 37 6.687 6.157 5.422 1.00 0.00 O ATOM 530 OE2 GLU A 37 8.695 5.748 6.296 1.00 0.00 O ATOM 0 H GLU A 37 6.093 5.377 0.865 1.00 0.00 H new ATOM 0 HA GLU A 37 7.131 3.207 2.195 1.00 0.00 H new ATOM 0 HB2 GLU A 37 8.110 5.466 2.198 1.00 0.00 H new ATOM 0 HB3 GLU A 37 6.798 6.054 3.199 1.00 0.00 H new ATOM 0 HG2 GLU A 37 7.895 3.691 4.455 1.00 0.00 H new ATOM 0 HG3 GLU A 37 9.225 4.751 4.035 1.00 0.00 H new ATOM 537 N GLN A 38 4.519 4.481 3.758 1.00 0.00 N ATOM 538 CA GLN A 38 3.495 4.194 4.747 1.00 0.00 C ATOM 539 C GLN A 38 2.754 2.905 4.386 1.00 0.00 C ATOM 540 O GLN A 38 2.483 2.077 5.254 1.00 0.00 O ATOM 541 CB GLN A 38 2.520 5.366 4.884 1.00 0.00 C ATOM 542 CG GLN A 38 3.197 6.567 5.546 1.00 0.00 C ATOM 543 CD GLN A 38 2.238 7.757 5.635 1.00 0.00 C ATOM 544 OE1 GLN A 38 1.080 7.683 5.260 1.00 0.00 O ATOM 545 NE2 GLN A 38 2.784 8.854 6.152 1.00 0.00 N ATOM 0 H GLN A 38 4.419 5.382 3.290 1.00 0.00 H new ATOM 0 HA GLN A 38 3.981 4.053 5.713 1.00 0.00 H new ATOM 0 HB2 GLN A 38 2.147 5.651 3.900 1.00 0.00 H new ATOM 0 HB3 GLN A 38 1.657 5.059 5.475 1.00 0.00 H new ATOM 0 HG2 GLN A 38 3.536 6.293 6.545 1.00 0.00 H new ATOM 0 HG3 GLN A 38 4.082 6.850 4.976 1.00 0.00 H new ATOM 0 HE21 GLN A 38 3.761 8.848 6.446 1.00 0.00 H new ATOM 0 HE22 GLN A 38 2.226 9.702 6.254 1.00 0.00 H new ATOM 554 N ALA A 39 2.449 2.775 3.103 1.00 0.00 N ATOM 555 CA ALA A 39 1.745 1.600 2.617 1.00 0.00 C ATOM 556 C ALA A 39 2.544 0.347 2.978 1.00 0.00 C ATOM 557 O ALA A 39 1.990 -0.617 3.504 1.00 0.00 O ATOM 558 CB ALA A 39 1.515 1.731 1.110 1.00 0.00 C ATOM 0 H ALA A 39 2.676 3.463 2.386 1.00 0.00 H new ATOM 0 HA ALA A 39 0.767 1.515 3.090 1.00 0.00 H new ATOM 0 HB1 ALA A 39 0.987 0.850 0.745 1.00 0.00 H new ATOM 0 HB2 ALA A 39 0.919 2.621 0.909 1.00 0.00 H new ATOM 0 HB3 ALA A 39 2.475 1.815 0.601 1.00 0.00 H new ATOM 564 N THR A 40 3.834 0.400 2.681 1.00 0.00 N ATOM 565 CA THR A 40 4.715 -0.720 2.968 1.00 0.00 C ATOM 566 C THR A 40 4.543 -1.176 4.418 1.00 0.00 C ATOM 567 O THR A 40 4.207 -2.331 4.674 1.00 0.00 O ATOM 568 CB THR A 40 6.146 -0.295 2.630 1.00 0.00 C ATOM 569 OG1 THR A 40 6.006 0.482 1.444 1.00 0.00 O ATOM 570 CG2 THR A 40 7.022 -1.474 2.203 1.00 0.00 C ATOM 0 H THR A 40 4.291 1.201 2.245 1.00 0.00 H new ATOM 0 HA THR A 40 4.465 -1.587 2.356 1.00 0.00 H new ATOM 0 HB THR A 40 6.593 0.194 3.495 1.00 0.00 H new ATOM 0 HG1 THR A 40 5.973 1.433 1.678 1.00 0.00 H new ATOM 0 HG21 THR A 40 8.026 -1.117 1.975 1.00 0.00 H new ATOM 0 HG22 THR A 40 7.071 -2.203 3.012 1.00 0.00 H new ATOM 0 HG23 THR A 40 6.594 -1.943 1.317 1.00 0.00 H new ATOM 578 N GLU A 41 4.781 -0.244 5.330 1.00 0.00 N ATOM 579 CA GLU A 41 4.657 -0.536 6.748 1.00 0.00 C ATOM 580 C GLU A 41 3.401 -1.370 7.010 1.00 0.00 C ATOM 581 O GLU A 41 3.491 -2.500 7.488 1.00 0.00 O ATOM 582 CB GLU A 41 4.641 0.753 7.573 1.00 0.00 C ATOM 583 CG GLU A 41 5.058 0.482 9.020 1.00 0.00 C ATOM 584 CD GLU A 41 6.332 1.250 9.377 1.00 0.00 C ATOM 585 OE1 GLU A 41 7.406 0.818 8.906 1.00 0.00 O ATOM 586 OE2 GLU A 41 6.203 2.252 10.113 1.00 0.00 O ATOM 0 H GLU A 41 5.059 0.713 5.114 1.00 0.00 H new ATOM 0 HA GLU A 41 5.526 -1.116 7.058 1.00 0.00 H new ATOM 0 HB2 GLU A 41 5.316 1.483 7.127 1.00 0.00 H new ATOM 0 HB3 GLU A 41 3.642 1.189 7.554 1.00 0.00 H new ATOM 0 HG2 GLU A 41 4.253 0.773 9.695 1.00 0.00 H new ATOM 0 HG3 GLU A 41 5.222 -0.586 9.161 1.00 0.00 H new ATOM 593 N TYR A 42 2.260 -0.781 6.685 1.00 0.00 N ATOM 594 CA TYR A 42 0.988 -1.456 6.880 1.00 0.00 C ATOM 595 C TYR A 42 1.100 -2.945 6.546 1.00 0.00 C ATOM 596 O TYR A 42 0.868 -3.796 7.403 1.00 0.00 O ATOM 597 CB TYR A 42 0.009 -0.800 5.904 1.00 0.00 C ATOM 598 CG TYR A 42 -1.450 -1.210 6.116 1.00 0.00 C ATOM 599 CD1 TYR A 42 -1.955 -2.320 5.469 1.00 0.00 C ATOM 600 CD2 TYR A 42 -2.261 -0.471 6.953 1.00 0.00 C ATOM 601 CE1 TYR A 42 -3.328 -2.707 5.668 1.00 0.00 C ATOM 602 CE2 TYR A 42 -3.633 -0.857 7.152 1.00 0.00 C ATOM 603 CZ TYR A 42 -4.099 -1.956 6.500 1.00 0.00 C ATOM 604 OH TYR A 42 -5.396 -2.321 6.688 1.00 0.00 O ATOM 0 H TYR A 42 2.189 0.156 6.288 1.00 0.00 H new ATOM 0 HA TYR A 42 0.665 -1.372 7.918 1.00 0.00 H new ATOM 0 HB2 TYR A 42 0.089 0.283 5.998 1.00 0.00 H new ATOM 0 HB3 TYR A 42 0.303 -1.054 4.885 1.00 0.00 H new ATOM 0 HD1 TYR A 42 -1.321 -2.898 4.814 1.00 0.00 H new ATOM 0 HD2 TYR A 42 -1.866 0.397 7.459 1.00 0.00 H new ATOM 0 HE1 TYR A 42 -3.736 -3.573 5.168 1.00 0.00 H new ATOM 0 HE2 TYR A 42 -4.278 -0.287 7.804 1.00 0.00 H new ATOM 0 HH TYR A 42 -5.826 -1.695 7.307 1.00 0.00 H new ATOM 614 N LEU A 43 1.457 -3.214 5.299 1.00 0.00 N ATOM 615 CA LEU A 43 1.604 -4.585 4.842 1.00 0.00 C ATOM 616 C LEU A 43 2.659 -5.293 5.694 1.00 0.00 C ATOM 617 O LEU A 43 2.446 -6.417 6.146 1.00 0.00 O ATOM 618 CB LEU A 43 1.900 -4.621 3.341 1.00 0.00 C ATOM 619 CG LEU A 43 0.729 -4.279 2.418 1.00 0.00 C ATOM 620 CD1 LEU A 43 1.217 -3.566 1.155 1.00 0.00 C ATOM 621 CD2 LEU A 43 -0.093 -5.527 2.090 1.00 0.00 C ATOM 0 H LEU A 43 1.649 -2.505 4.591 1.00 0.00 H new ATOM 0 HA LEU A 43 0.670 -5.131 4.973 1.00 0.00 H new ATOM 0 HB2 LEU A 43 2.714 -3.926 3.135 1.00 0.00 H new ATOM 0 HB3 LEU A 43 2.259 -5.618 3.085 1.00 0.00 H new ATOM 0 HG LEU A 43 0.070 -3.588 2.944 1.00 0.00 H new ATOM 0 HD11 LEU A 43 0.365 -3.334 0.516 1.00 0.00 H new ATOM 0 HD12 LEU A 43 1.725 -2.642 1.432 1.00 0.00 H new ATOM 0 HD13 LEU A 43 1.909 -4.213 0.616 1.00 0.00 H new ATOM 0 HD21 LEU A 43 -0.919 -5.256 1.433 1.00 0.00 H new ATOM 0 HD22 LEU A 43 0.542 -6.260 1.592 1.00 0.00 H new ATOM 0 HD23 LEU A 43 -0.488 -5.955 3.011 1.00 0.00 H new ATOM 633 N LEU A 44 3.775 -4.605 5.888 1.00 0.00 N ATOM 634 CA LEU A 44 4.864 -5.154 6.678 1.00 0.00 C ATOM 635 C LEU A 44 4.325 -5.606 8.037 1.00 0.00 C ATOM 636 O LEU A 44 4.478 -6.766 8.415 1.00 0.00 O ATOM 637 CB LEU A 44 6.014 -4.149 6.776 1.00 0.00 C ATOM 638 CG LEU A 44 6.745 -3.838 5.469 1.00 0.00 C ATOM 639 CD1 LEU A 44 7.610 -2.584 5.610 1.00 0.00 C ATOM 640 CD2 LEU A 44 7.558 -5.044 4.994 1.00 0.00 C ATOM 0 H LEU A 44 3.948 -3.673 5.512 1.00 0.00 H new ATOM 0 HA LEU A 44 5.282 -6.035 6.191 1.00 0.00 H new ATOM 0 HB2 LEU A 44 5.622 -3.216 7.181 1.00 0.00 H new ATOM 0 HB3 LEU A 44 6.741 -4.527 7.495 1.00 0.00 H new ATOM 0 HG LEU A 44 5.999 -3.631 4.702 1.00 0.00 H new ATOM 0 HD11 LEU A 44 8.119 -2.385 4.667 1.00 0.00 H new ATOM 0 HD12 LEU A 44 6.979 -1.734 5.868 1.00 0.00 H new ATOM 0 HD13 LEU A 44 8.350 -2.739 6.396 1.00 0.00 H new ATOM 0 HD21 LEU A 44 8.067 -4.795 4.063 1.00 0.00 H new ATOM 0 HD22 LEU A 44 8.296 -5.307 5.752 1.00 0.00 H new ATOM 0 HD23 LEU A 44 6.891 -5.890 4.828 1.00 0.00 H new