USER MOD reduce.3.24.130724 H: found=0, std=0, add=273, rem=0, adj=12 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 -127:sc= 0.42 USER MOD Set 1.2: A 38 GLN : amide:sc= 0.2 K(o=0.62,f=-2.8) USER MOD Set 2.1: A 11 GLN :FLIP amide:sc= -1 F(o=-8.3,f=-3.3) USER MOD Set 2.2: A 15 GLN : amide:sc= -0.368 K(o=-3.3,f=-5.5!) USER MOD Set 2.3: A 36 MET CE :methyl 141:sc= -1.89 (180deg=-4.66!) USER MOD Single : A 10 GLN : amide:sc= 0 K(o=0,f=-0.79) USER MOD Single : A 12 GLN : amide:sc= -0.779 X(o=-0.78,f=-0.56) USER MOD Single : A 14 GLN : amide:sc= -0.633 X(o=-0.63,f=-0.15) USER MOD Single : A 17 MET CE :methyl 180:sc= -0.246 (180deg=-0.246) USER MOD Single : A 19 MET CE :methyl -153:sc= -0.0416 (180deg=-0.441) USER MOD Single : A 22 THR OG1 : rot 24:sc= 0.316 USER MOD Single : A 25 HIS :FLIP no HD1:sc= -8.86! C(o=-10!,f=-8.9!) USER MOD Single : A 27 MET CE :methyl 179:sc= -4.09! (180deg=-4.15!) USER MOD Single : A 32 ASN :FLIP amide:sc= -0.736 F(o=-1.4!,f=-0.74) USER MOD Single : A 33 THR OG1 : rot 11:sc= -0.381 USER MOD Single : A 34 SER OG : rot 180:sc= 0 USER MOD Single : A 40 THR OG1 : rot 94:sc= 0.439 USER MOD Single : A 42 TYR OH : rot -177:sc= -1.89 USER MOD ----------------------------------------------------------------- ATOM 96 N GLN A 10 -2.856 2.235 -8.294 1.00 0.00 N ATOM 97 CA GLN A 10 -2.420 0.942 -8.793 1.00 0.00 C ATOM 98 C GLN A 10 -0.916 0.766 -8.574 1.00 0.00 C ATOM 99 O GLN A 10 -0.474 -0.270 -8.080 1.00 0.00 O ATOM 100 CB GLN A 10 -2.781 0.775 -10.271 1.00 0.00 C ATOM 101 CG GLN A 10 -4.181 0.178 -10.429 1.00 0.00 C ATOM 102 CD GLN A 10 -4.524 -0.032 -11.906 1.00 0.00 C ATOM 103 OE1 GLN A 10 -3.662 -0.196 -12.753 1.00 0.00 O ATOM 104 NE2 GLN A 10 -5.828 -0.016 -12.165 1.00 0.00 N ATOM 0 HA GLN A 10 -2.942 0.165 -8.234 1.00 0.00 H new ATOM 0 HB2 GLN A 10 -2.735 1.742 -10.772 1.00 0.00 H new ATOM 0 HB3 GLN A 10 -2.049 0.130 -10.757 1.00 0.00 H new ATOM 0 HG2 GLN A 10 -4.236 -0.774 -9.900 1.00 0.00 H new ATOM 0 HG3 GLN A 10 -4.916 0.840 -9.972 1.00 0.00 H new ATOM 0 HE21 GLN A 10 -6.497 0.126 -11.408 1.00 0.00 H new ATOM 0 HE22 GLN A 10 -6.160 -0.146 -13.121 1.00 0.00 H new ATOM 113 N GLN A 11 -0.172 1.795 -8.951 1.00 0.00 N ATOM 114 CA GLN A 11 1.273 1.768 -8.801 1.00 0.00 C ATOM 115 C GLN A 11 1.658 1.092 -7.483 1.00 0.00 C ATOM 116 O GLN A 11 2.165 -0.029 -7.481 1.00 0.00 O ATOM 117 CB GLN A 11 1.860 3.179 -8.885 1.00 0.00 C ATOM 118 CG GLN A 11 3.248 3.158 -9.528 1.00 0.00 C ATOM 119 CD GLN A 11 4.320 3.607 -8.533 1.00 0.00 C ATOM 120 OE1 GLN A 11 4.411 2.837 -7.452 1.00 0.00 O flip ATOM 121 NE2 GLN A 11 5.018 4.587 -8.733 1.00 0.00 N flip ATOM 0 H GLN A 11 -0.543 2.653 -9.360 1.00 0.00 H new ATOM 0 HA GLN A 11 1.692 1.186 -9.622 1.00 0.00 H new ATOM 0 HB2 GLN A 11 1.196 3.819 -9.466 1.00 0.00 H new ATOM 0 HB3 GLN A 11 1.925 3.610 -7.886 1.00 0.00 H new ATOM 0 HG2 GLN A 11 3.474 2.152 -9.882 1.00 0.00 H new ATOM 0 HG3 GLN A 11 3.259 3.812 -10.400 1.00 0.00 H new ATOM 0 HE21 GLN A 11 4.896 5.135 -9.585 1.00 0.00 H new ATOM 0 HE22 GLN A 11 5.724 4.859 -8.049 1.00 0.00 H new ATOM 130 N GLN A 12 1.401 1.802 -6.394 1.00 0.00 N ATOM 131 CA GLN A 12 1.714 1.284 -5.073 1.00 0.00 C ATOM 132 C GLN A 12 1.073 -0.091 -4.876 1.00 0.00 C ATOM 133 O GLN A 12 1.749 -1.046 -4.496 1.00 0.00 O ATOM 134 CB GLN A 12 1.266 2.259 -3.982 1.00 0.00 C ATOM 135 CG GLN A 12 2.224 3.448 -3.882 1.00 0.00 C ATOM 136 CD GLN A 12 1.621 4.694 -4.533 1.00 0.00 C ATOM 137 OE1 GLN A 12 0.838 5.418 -3.941 1.00 0.00 O ATOM 138 NE2 GLN A 12 2.028 4.903 -5.782 1.00 0.00 N ATOM 0 H GLN A 12 0.980 2.731 -6.399 1.00 0.00 H new ATOM 0 HA GLN A 12 2.796 1.173 -4.994 1.00 0.00 H new ATOM 0 HB2 GLN A 12 0.259 2.616 -4.199 1.00 0.00 H new ATOM 0 HB3 GLN A 12 1.221 1.742 -3.023 1.00 0.00 H new ATOM 0 HG2 GLN A 12 2.448 3.652 -2.835 1.00 0.00 H new ATOM 0 HG3 GLN A 12 3.168 3.201 -4.367 1.00 0.00 H new ATOM 0 HE21 GLN A 12 2.686 4.257 -6.219 1.00 0.00 H new ATOM 0 HE22 GLN A 12 1.682 5.709 -6.303 1.00 0.00 H new ATOM 147 N LEU A 13 -0.223 -0.148 -5.144 1.00 0.00 N ATOM 148 CA LEU A 13 -0.963 -1.391 -5.001 1.00 0.00 C ATOM 149 C LEU A 13 -0.162 -2.532 -5.631 1.00 0.00 C ATOM 150 O LEU A 13 0.282 -3.443 -4.934 1.00 0.00 O ATOM 151 CB LEU A 13 -2.375 -1.242 -5.571 1.00 0.00 C ATOM 152 CG LEU A 13 -3.140 -2.545 -5.814 1.00 0.00 C ATOM 153 CD1 LEU A 13 -3.963 -2.934 -4.584 1.00 0.00 C ATOM 154 CD2 LEU A 13 -4.003 -2.447 -7.073 1.00 0.00 C ATOM 0 H LEU A 13 -0.780 0.646 -5.459 1.00 0.00 H new ATOM 0 HA LEU A 13 -1.094 -1.638 -3.947 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -2.958 -0.623 -4.889 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -2.309 -0.701 -6.515 1.00 0.00 H new ATOM 0 HG LEU A 13 -2.415 -3.341 -5.982 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -4.497 -3.863 -4.783 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -3.299 -3.072 -3.731 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -4.680 -2.144 -4.361 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -4.536 -3.386 -7.223 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -4.722 -1.636 -6.959 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -3.367 -2.249 -7.936 1.00 0.00 H new ATOM 166 N GLN A 14 0.000 -2.444 -6.943 1.00 0.00 N ATOM 167 CA GLN A 14 0.740 -3.458 -7.675 1.00 0.00 C ATOM 168 C GLN A 14 2.145 -3.616 -7.090 1.00 0.00 C ATOM 169 O GLN A 14 2.565 -4.725 -6.764 1.00 0.00 O ATOM 170 CB GLN A 14 0.802 -3.122 -9.167 1.00 0.00 C ATOM 171 CG GLN A 14 0.421 -4.334 -10.018 1.00 0.00 C ATOM 172 CD GLN A 14 1.356 -5.514 -9.741 1.00 0.00 C ATOM 173 OE1 GLN A 14 2.444 -5.618 -10.284 1.00 0.00 O ATOM 174 NE2 GLN A 14 0.873 -6.394 -8.869 1.00 0.00 N ATOM 0 H GLN A 14 -0.368 -1.686 -7.518 1.00 0.00 H new ATOM 0 HA GLN A 14 0.215 -4.408 -7.571 1.00 0.00 H new ATOM 0 HB2 GLN A 14 0.128 -2.294 -9.385 1.00 0.00 H new ATOM 0 HB3 GLN A 14 1.808 -2.792 -9.428 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -0.608 -4.623 -9.805 1.00 0.00 H new ATOM 0 HG3 GLN A 14 0.466 -4.070 -11.075 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -0.046 -6.246 -8.451 1.00 0.00 H new ATOM 0 HE22 GLN A 14 1.421 -7.217 -8.618 1.00 0.00 H new ATOM 183 N GLN A 15 2.833 -2.489 -6.975 1.00 0.00 N ATOM 184 CA GLN A 15 4.182 -2.489 -6.435 1.00 0.00 C ATOM 185 C GLN A 15 4.277 -3.444 -5.243 1.00 0.00 C ATOM 186 O GLN A 15 5.087 -4.370 -5.249 1.00 0.00 O ATOM 187 CB GLN A 15 4.614 -1.075 -6.039 1.00 0.00 C ATOM 188 CG GLN A 15 5.448 -0.427 -7.146 1.00 0.00 C ATOM 189 CD GLN A 15 6.937 -0.446 -6.793 1.00 0.00 C ATOM 190 OE1 GLN A 15 7.361 -1.033 -5.811 1.00 0.00 O ATOM 191 NE2 GLN A 15 7.704 0.226 -7.647 1.00 0.00 N ATOM 0 H GLN A 15 2.482 -1.571 -7.246 1.00 0.00 H new ATOM 0 HA GLN A 15 4.863 -2.838 -7.211 1.00 0.00 H new ATOM 0 HB2 GLN A 15 3.734 -0.465 -5.837 1.00 0.00 H new ATOM 0 HB3 GLN A 15 5.194 -1.113 -5.117 1.00 0.00 H new ATOM 0 HG2 GLN A 15 5.286 -0.956 -8.085 1.00 0.00 H new ATOM 0 HG3 GLN A 15 5.120 0.601 -7.299 1.00 0.00 H new ATOM 0 HE21 GLN A 15 7.284 0.695 -8.449 1.00 0.00 H new ATOM 0 HE22 GLN A 15 8.712 0.272 -7.500 1.00 0.00 H new ATOM 200 N LEU A 16 3.439 -3.186 -4.250 1.00 0.00 N ATOM 201 CA LEU A 16 3.419 -4.012 -3.055 1.00 0.00 C ATOM 202 C LEU A 16 3.018 -5.439 -3.433 1.00 0.00 C ATOM 203 O LEU A 16 3.743 -6.389 -3.141 1.00 0.00 O ATOM 204 CB LEU A 16 2.522 -3.384 -1.986 1.00 0.00 C ATOM 205 CG LEU A 16 2.780 -1.909 -1.676 1.00 0.00 C ATOM 206 CD1 LEU A 16 1.615 -1.301 -0.893 1.00 0.00 C ATOM 207 CD2 LEU A 16 4.115 -1.726 -0.951 1.00 0.00 C ATOM 0 H LEU A 16 2.769 -2.417 -4.248 1.00 0.00 H new ATOM 0 HA LEU A 16 4.414 -4.067 -2.613 1.00 0.00 H new ATOM 0 HB2 LEU A 16 1.484 -3.492 -2.301 1.00 0.00 H new ATOM 0 HB3 LEU A 16 2.636 -3.954 -1.064 1.00 0.00 H new ATOM 0 HG LEU A 16 2.850 -1.369 -2.620 1.00 0.00 H new ATOM 0 HD11 LEU A 16 1.824 -0.252 -0.686 1.00 0.00 H new ATOM 0 HD12 LEU A 16 0.701 -1.379 -1.481 1.00 0.00 H new ATOM 0 HD13 LEU A 16 1.489 -1.838 0.047 1.00 0.00 H new ATOM 0 HD21 LEU A 16 4.274 -0.668 -0.743 1.00 0.00 H new ATOM 0 HD22 LEU A 16 4.099 -2.282 -0.014 1.00 0.00 H new ATOM 0 HD23 LEU A 16 4.924 -2.097 -1.580 1.00 0.00 H new ATOM 219 N MET A 17 1.865 -5.546 -4.076 1.00 0.00 N ATOM 220 CA MET A 17 1.359 -6.841 -4.497 1.00 0.00 C ATOM 221 C MET A 17 2.487 -7.718 -5.046 1.00 0.00 C ATOM 222 O MET A 17 2.459 -8.938 -4.896 1.00 0.00 O ATOM 223 CB MET A 17 0.292 -6.647 -5.576 1.00 0.00 C ATOM 224 CG MET A 17 -1.059 -6.290 -4.953 1.00 0.00 C ATOM 225 SD MET A 17 -2.173 -7.680 -5.072 1.00 0.00 S ATOM 226 CE MET A 17 -2.811 -7.425 -6.719 1.00 0.00 C ATOM 0 H MET A 17 1.266 -4.756 -4.316 1.00 0.00 H new ATOM 0 HA MET A 17 0.925 -7.340 -3.630 1.00 0.00 H new ATOM 0 HB2 MET A 17 0.601 -5.857 -6.260 1.00 0.00 H new ATOM 0 HB3 MET A 17 0.195 -7.559 -6.165 1.00 0.00 H new ATOM 0 HG2 MET A 17 -0.924 -6.010 -3.908 1.00 0.00 H new ATOM 0 HG3 MET A 17 -1.487 -5.426 -5.462 1.00 0.00 H new ATOM 0 HE1 MET A 17 -3.527 -8.211 -6.957 1.00 0.00 H new ATOM 0 HE2 MET A 17 -3.306 -6.455 -6.771 1.00 0.00 H new ATOM 0 HE3 MET A 17 -1.990 -7.453 -7.436 1.00 0.00 H new ATOM 236 N ASP A 18 3.453 -7.061 -5.672 1.00 0.00 N ATOM 237 CA ASP A 18 4.587 -7.765 -6.245 1.00 0.00 C ATOM 238 C ASP A 18 5.393 -8.423 -5.122 1.00 0.00 C ATOM 239 O ASP A 18 5.697 -9.613 -5.187 1.00 0.00 O ATOM 240 CB ASP A 18 5.514 -6.802 -6.990 1.00 0.00 C ATOM 241 CG ASP A 18 6.032 -7.314 -8.335 1.00 0.00 C ATOM 242 OD1 ASP A 18 5.212 -7.364 -9.277 1.00 0.00 O ATOM 243 OD2 ASP A 18 7.236 -7.644 -8.392 1.00 0.00 O ATOM 0 H ASP A 18 3.473 -6.049 -5.795 1.00 0.00 H new ATOM 0 HA ASP A 18 4.204 -8.510 -6.943 1.00 0.00 H new ATOM 0 HB2 ASP A 18 4.983 -5.865 -7.155 1.00 0.00 H new ATOM 0 HB3 ASP A 18 6.368 -6.576 -6.351 1.00 0.00 H new ATOM 248 N MET A 19 5.715 -7.619 -4.119 1.00 0.00 N ATOM 249 CA MET A 19 6.480 -8.108 -2.985 1.00 0.00 C ATOM 250 C MET A 19 5.916 -9.437 -2.476 1.00 0.00 C ATOM 251 O MET A 19 6.652 -10.261 -1.936 1.00 0.00 O ATOM 252 CB MET A 19 6.441 -7.073 -1.859 1.00 0.00 C ATOM 253 CG MET A 19 7.405 -5.919 -2.142 1.00 0.00 C ATOM 254 SD MET A 19 8.598 -5.782 -0.822 1.00 0.00 S ATOM 255 CE MET A 19 7.517 -5.347 0.530 1.00 0.00 C ATOM 0 H MET A 19 5.460 -6.633 -4.068 1.00 0.00 H new ATOM 0 HA MET A 19 7.509 -8.270 -3.307 1.00 0.00 H new ATOM 0 HB2 MET A 19 5.428 -6.687 -1.750 1.00 0.00 H new ATOM 0 HB3 MET A 19 6.704 -7.548 -0.914 1.00 0.00 H new ATOM 0 HG2 MET A 19 7.917 -6.086 -3.090 1.00 0.00 H new ATOM 0 HG3 MET A 19 6.850 -4.986 -2.240 1.00 0.00 H new ATOM 0 HE1 MET A 19 8.074 -4.774 1.271 1.00 0.00 H new ATOM 0 HE2 MET A 19 6.689 -4.746 0.155 1.00 0.00 H new ATOM 0 HE3 MET A 19 7.127 -6.255 0.991 1.00 0.00 H new ATOM 265 N GLY A 20 4.616 -9.604 -2.668 1.00 0.00 N ATOM 266 CA GLY A 20 3.946 -10.819 -2.235 1.00 0.00 C ATOM 267 C GLY A 20 2.923 -10.519 -1.137 1.00 0.00 C ATOM 268 O GLY A 20 3.119 -10.896 0.017 1.00 0.00 O ATOM 0 H GLY A 20 4.009 -8.919 -3.117 1.00 0.00 H new ATOM 0 HA2 GLY A 20 3.447 -11.286 -3.084 1.00 0.00 H new ATOM 0 HA3 GLY A 20 4.682 -11.533 -1.866 1.00 0.00 H new ATOM 272 N PHE A 21 1.855 -9.845 -1.535 1.00 0.00 N ATOM 273 CA PHE A 21 0.801 -9.491 -0.599 1.00 0.00 C ATOM 274 C PHE A 21 -0.579 -9.657 -1.239 1.00 0.00 C ATOM 275 O PHE A 21 -0.687 -9.859 -2.447 1.00 0.00 O ATOM 276 CB PHE A 21 1.006 -8.021 -0.231 1.00 0.00 C ATOM 277 CG PHE A 21 2.029 -7.796 0.885 1.00 0.00 C ATOM 278 CD1 PHE A 21 1.990 -8.562 2.008 1.00 0.00 C ATOM 279 CD2 PHE A 21 2.977 -6.829 0.754 1.00 0.00 C ATOM 280 CE1 PHE A 21 2.939 -8.353 3.043 1.00 0.00 C ATOM 281 CE2 PHE A 21 3.926 -6.620 1.789 1.00 0.00 C ATOM 282 CZ PHE A 21 3.887 -7.387 2.912 1.00 0.00 C ATOM 0 H PHE A 21 1.696 -9.534 -2.493 1.00 0.00 H new ATOM 0 HA PHE A 21 0.846 -10.140 0.276 1.00 0.00 H new ATOM 0 HB2 PHE A 21 1.326 -7.476 -1.119 1.00 0.00 H new ATOM 0 HB3 PHE A 21 0.050 -7.597 0.076 1.00 0.00 H new ATOM 0 HD1 PHE A 21 1.237 -9.329 2.112 1.00 0.00 H new ATOM 0 HD2 PHE A 21 3.008 -6.220 -0.138 1.00 0.00 H new ATOM 0 HE1 PHE A 21 2.908 -8.961 3.935 1.00 0.00 H new ATOM 0 HE2 PHE A 21 4.679 -5.852 1.685 1.00 0.00 H new ATOM 0 HZ PHE A 21 4.609 -7.229 3.699 1.00 0.00 H new ATOM 292 N THR A 22 -1.600 -9.564 -0.399 1.00 0.00 N ATOM 293 CA THR A 22 -2.968 -9.701 -0.867 1.00 0.00 C ATOM 294 C THR A 22 -3.562 -8.328 -1.188 1.00 0.00 C ATOM 295 O THR A 22 -3.485 -7.409 -0.374 1.00 0.00 O ATOM 296 CB THR A 22 -3.756 -10.471 0.194 1.00 0.00 C ATOM 297 OG1 THR A 22 -3.607 -9.686 1.374 1.00 0.00 O ATOM 298 CG2 THR A 22 -3.105 -11.809 0.551 1.00 0.00 C ATOM 0 H THR A 22 -1.507 -9.395 0.603 1.00 0.00 H new ATOM 0 HA THR A 22 -3.013 -10.265 -1.799 1.00 0.00 H new ATOM 0 HB THR A 22 -4.771 -10.646 -0.163 1.00 0.00 H new ATOM 0 HG1 THR A 22 -3.414 -8.757 1.127 1.00 0.00 H new ATOM 0 HG21 THR A 22 -3.704 -12.315 1.308 1.00 0.00 H new ATOM 0 HG22 THR A 22 -3.044 -12.433 -0.340 1.00 0.00 H new ATOM 0 HG23 THR A 22 -2.102 -11.633 0.940 1.00 0.00 H new ATOM 306 N ARG A 23 -4.141 -8.232 -2.376 1.00 0.00 N ATOM 307 CA ARG A 23 -4.748 -6.986 -2.814 1.00 0.00 C ATOM 308 C ARG A 23 -5.697 -6.452 -1.740 1.00 0.00 C ATOM 309 O ARG A 23 -5.793 -5.242 -1.537 1.00 0.00 O ATOM 310 CB ARG A 23 -5.523 -7.180 -4.119 1.00 0.00 C ATOM 311 CG ARG A 23 -6.271 -5.903 -4.508 1.00 0.00 C ATOM 312 CD ARG A 23 -6.496 -5.838 -6.020 1.00 0.00 C ATOM 313 NE ARG A 23 -7.322 -4.658 -6.358 1.00 0.00 N ATOM 314 CZ ARG A 23 -8.619 -4.535 -6.046 1.00 0.00 C ATOM 315 NH1 ARG A 23 -9.246 -5.519 -5.386 1.00 0.00 N ATOM 316 NH2 ARG A 23 -9.290 -3.429 -6.393 1.00 0.00 N ATOM 0 H ARG A 23 -4.203 -8.996 -3.049 1.00 0.00 H new ATOM 0 HA ARG A 23 -3.946 -6.268 -2.984 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -4.835 -7.460 -4.917 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -6.231 -8.001 -4.007 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -7.231 -5.868 -3.992 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -5.703 -5.031 -4.184 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -5.538 -5.782 -6.537 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -6.989 -6.748 -6.362 1.00 0.00 H new ATOM 0 HE ARG A 23 -6.876 -3.890 -6.860 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -8.736 -6.361 -5.121 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -10.234 -5.425 -5.148 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -8.813 -2.680 -6.895 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -10.278 -3.336 -6.155 1.00 0.00 H new ATOM 330 N GLU A 24 -6.375 -7.379 -1.080 1.00 0.00 N ATOM 331 CA GLU A 24 -7.314 -7.016 -0.031 1.00 0.00 C ATOM 332 C GLU A 24 -6.691 -5.975 0.901 1.00 0.00 C ATOM 333 O GLU A 24 -7.167 -4.843 0.981 1.00 0.00 O ATOM 334 CB GLU A 24 -7.767 -8.250 0.750 1.00 0.00 C ATOM 335 CG GLU A 24 -9.057 -8.827 0.164 1.00 0.00 C ATOM 336 CD GLU A 24 -9.497 -10.077 0.929 1.00 0.00 C ATOM 337 OE1 GLU A 24 -10.219 -9.902 1.934 1.00 0.00 O ATOM 338 OE2 GLU A 24 -9.100 -11.179 0.492 1.00 0.00 O ATOM 0 H GLU A 24 -6.293 -8.381 -1.251 1.00 0.00 H new ATOM 0 HA GLU A 24 -8.197 -6.577 -0.496 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -6.983 -9.007 0.728 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -7.925 -7.985 1.796 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -9.846 -8.076 0.203 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -8.904 -9.074 -0.887 1.00 0.00 H new ATOM 345 N HIS A 25 -5.635 -6.394 1.583 1.00 0.00 N ATOM 346 CA HIS A 25 -4.943 -5.512 2.507 1.00 0.00 C ATOM 347 C HIS A 25 -4.281 -4.372 1.730 1.00 0.00 C ATOM 348 O HIS A 25 -4.462 -3.202 2.062 1.00 0.00 O ATOM 349 CB HIS A 25 -3.951 -6.297 3.368 1.00 0.00 C ATOM 350 CG HIS A 25 -3.797 -5.762 4.771 1.00 0.00 C ATOM 351 ND1 HIS A 25 -4.640 -5.815 5.842 1.00 0.00 N flip ATOM 352 CD2 HIS A 25 -2.670 -5.079 5.194 1.00 0.00 C flip ATOM 353 CE1 HIS A 25 -4.059 -5.199 6.865 1.00 0.00 C flip ATOM 354 NE2 HIS A 25 -2.837 -4.742 6.465 1.00 0.00 N flip ATOM 0 H HIS A 25 -5.242 -7.333 1.514 1.00 0.00 H new ATOM 0 HA HIS A 25 -5.660 -5.067 3.197 1.00 0.00 H new ATOM 0 HB2 HIS A 25 -4.275 -7.337 3.420 1.00 0.00 H new ATOM 0 HB3 HIS A 25 -2.977 -6.291 2.879 1.00 0.00 H new ATOM 0 HD2 HIS A 25 -1.802 -4.858 4.591 1.00 0.00 H new ATOM 0 HE1 HIS A 25 -4.484 -5.079 7.851 1.00 0.00 H new ATOM 0 HE2 HIS A 25 -2.169 -4.231 7.043 1.00 0.00 H new ATOM 362 N ALA A 26 -3.527 -4.755 0.710 1.00 0.00 N ATOM 363 CA ALA A 26 -2.837 -3.779 -0.118 1.00 0.00 C ATOM 364 C ALA A 26 -3.761 -2.587 -0.372 1.00 0.00 C ATOM 365 O ALA A 26 -3.368 -1.439 -0.173 1.00 0.00 O ATOM 366 CB ALA A 26 -2.375 -4.446 -1.415 1.00 0.00 C ATOM 0 H ALA A 26 -3.379 -5.727 0.438 1.00 0.00 H new ATOM 0 HA ALA A 26 -1.949 -3.404 0.390 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -1.858 -3.715 -2.036 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -1.697 -5.267 -1.181 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -3.240 -4.832 -1.954 1.00 0.00 H new ATOM 372 N MET A 27 -4.973 -2.901 -0.808 1.00 0.00 N ATOM 373 CA MET A 27 -5.956 -1.870 -1.091 1.00 0.00 C ATOM 374 C MET A 27 -6.200 -0.992 0.138 1.00 0.00 C ATOM 375 O MET A 27 -5.871 0.193 0.134 1.00 0.00 O ATOM 376 CB MET A 27 -7.272 -2.524 -1.521 1.00 0.00 C ATOM 377 CG MET A 27 -7.489 -2.379 -3.029 1.00 0.00 C ATOM 378 SD MET A 27 -7.905 -0.689 -3.426 1.00 0.00 S ATOM 379 CE MET A 27 -9.546 -0.602 -2.730 1.00 0.00 C ATOM 0 H MET A 27 -5.296 -3.855 -0.972 1.00 0.00 H new ATOM 0 HA MET A 27 -5.573 -1.240 -1.894 1.00 0.00 H new ATOM 0 HB2 MET A 27 -7.263 -3.580 -1.251 1.00 0.00 H new ATOM 0 HB3 MET A 27 -8.103 -2.065 -0.985 1.00 0.00 H new ATOM 0 HG2 MET A 27 -6.587 -2.676 -3.565 1.00 0.00 H new ATOM 0 HG3 MET A 27 -8.288 -3.045 -3.356 1.00 0.00 H new ATOM 0 HE1 MET A 27 -9.950 0.400 -2.875 1.00 0.00 H new ATOM 0 HE2 MET A 27 -10.190 -1.328 -3.225 1.00 0.00 H new ATOM 0 HE3 MET A 27 -9.501 -0.824 -1.664 1.00 0.00 H new ATOM 389 N GLU A 28 -6.775 -1.607 1.161 1.00 0.00 N ATOM 390 CA GLU A 28 -7.067 -0.896 2.394 1.00 0.00 C ATOM 391 C GLU A 28 -5.823 -0.152 2.884 1.00 0.00 C ATOM 392 O GLU A 28 -5.922 0.971 3.375 1.00 0.00 O ATOM 393 CB GLU A 28 -7.592 -1.852 3.467 1.00 0.00 C ATOM 394 CG GLU A 28 -8.006 -1.089 4.726 1.00 0.00 C ATOM 395 CD GLU A 28 -9.470 -0.650 4.646 1.00 0.00 C ATOM 396 OE1 GLU A 28 -10.275 -1.453 4.125 1.00 0.00 O ATOM 397 OE2 GLU A 28 -9.751 0.477 5.106 1.00 0.00 O ATOM 0 H GLU A 28 -7.047 -2.590 1.161 1.00 0.00 H new ATOM 0 HA GLU A 28 -7.849 -0.164 2.192 1.00 0.00 H new ATOM 0 HB2 GLU A 28 -8.445 -2.408 3.078 1.00 0.00 H new ATOM 0 HB3 GLU A 28 -6.822 -2.582 3.717 1.00 0.00 H new ATOM 0 HG2 GLU A 28 -7.859 -1.720 5.602 1.00 0.00 H new ATOM 0 HG3 GLU A 28 -7.367 -0.215 4.852 1.00 0.00 H new ATOM 404 N ALA A 29 -4.682 -0.808 2.734 1.00 0.00 N ATOM 405 CA ALA A 29 -3.421 -0.223 3.155 1.00 0.00 C ATOM 406 C ALA A 29 -3.295 1.184 2.567 1.00 0.00 C ATOM 407 O ALA A 29 -3.383 2.174 3.292 1.00 0.00 O ATOM 408 CB ALA A 29 -2.268 -1.136 2.734 1.00 0.00 C ATOM 0 H ALA A 29 -4.605 -1.740 2.326 1.00 0.00 H new ATOM 0 HA ALA A 29 -3.384 -0.131 4.241 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -1.322 -0.697 3.050 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -2.388 -2.113 3.202 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -2.271 -1.250 1.650 1.00 0.00 H new ATOM 414 N LEU A 30 -3.091 1.228 1.259 1.00 0.00 N ATOM 415 CA LEU A 30 -2.952 2.497 0.565 1.00 0.00 C ATOM 416 C LEU A 30 -4.023 3.467 1.066 1.00 0.00 C ATOM 417 O LEU A 30 -3.704 4.510 1.635 1.00 0.00 O ATOM 418 CB LEU A 30 -2.975 2.284 -0.950 1.00 0.00 C ATOM 419 CG LEU A 30 -1.610 2.168 -1.632 1.00 0.00 C ATOM 420 CD1 LEU A 30 -1.719 1.398 -2.950 1.00 0.00 C ATOM 421 CD2 LEU A 30 -0.973 3.545 -1.823 1.00 0.00 C ATOM 0 H LEU A 30 -3.019 0.405 0.661 1.00 0.00 H new ATOM 0 HA LEU A 30 -1.985 2.948 0.786 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -3.543 1.378 -1.161 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -3.517 3.113 -1.405 1.00 0.00 H new ATOM 0 HG LEU A 30 -0.950 1.597 -0.979 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -0.735 1.330 -3.414 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -2.098 0.395 -2.755 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -2.401 1.920 -3.621 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -0.004 3.433 -2.310 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -1.622 4.163 -2.444 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -0.838 4.022 -0.852 1.00 0.00 H new ATOM 433 N LEU A 31 -5.272 3.089 0.837 1.00 0.00 N ATOM 434 CA LEU A 31 -6.393 3.913 1.259 1.00 0.00 C ATOM 435 C LEU A 31 -6.100 4.495 2.643 1.00 0.00 C ATOM 436 O LEU A 31 -6.117 5.712 2.824 1.00 0.00 O ATOM 437 CB LEU A 31 -7.698 3.117 1.190 1.00 0.00 C ATOM 438 CG LEU A 31 -8.224 2.811 -0.214 1.00 0.00 C ATOM 439 CD1 LEU A 31 -8.546 1.323 -0.366 1.00 0.00 C ATOM 440 CD2 LEU A 31 -9.425 3.695 -0.555 1.00 0.00 C ATOM 0 H LEU A 31 -5.533 2.223 0.365 1.00 0.00 H new ATOM 0 HA LEU A 31 -6.524 4.756 0.580 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -7.553 2.173 1.716 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -8.466 3.669 1.732 1.00 0.00 H new ATOM 0 HG LEU A 31 -7.438 3.046 -0.932 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -8.918 1.132 -1.373 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -7.643 0.736 -0.195 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -9.306 1.039 0.362 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -9.779 3.457 -1.558 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -10.224 3.516 0.164 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -9.129 4.743 -0.514 1.00 0.00 H new ATOM 452 N ASN A 32 -5.838 3.600 3.583 1.00 0.00 N ATOM 453 CA ASN A 32 -5.541 4.010 4.945 1.00 0.00 C ATOM 454 C ASN A 32 -4.363 4.985 4.935 1.00 0.00 C ATOM 455 O ASN A 32 -4.474 6.104 5.433 1.00 0.00 O ATOM 456 CB ASN A 32 -5.153 2.809 5.810 1.00 0.00 C ATOM 457 CG ASN A 32 -6.357 2.289 6.598 1.00 0.00 C ATOM 458 OD1 ASN A 32 -7.361 1.866 5.836 1.00 0.00 O flip ATOM 459 ND2 ASN A 32 -6.373 2.273 7.818 1.00 0.00 N flip ATOM 0 H ASN A 32 -5.825 2.592 3.429 1.00 0.00 H new ATOM 0 HA ASN A 32 -6.435 4.478 5.358 1.00 0.00 H new ATOM 0 HB2 ASN A 32 -4.757 2.014 5.178 1.00 0.00 H new ATOM 0 HB3 ASN A 32 -4.358 3.094 6.499 1.00 0.00 H new ATOM 0 HD21 ASN A 32 -5.567 2.613 8.343 1.00 0.00 H new ATOM 0 HD22 ASN A 32 -7.192 1.920 8.313 1.00 0.00 H new ATOM 466 N THR A 33 -3.260 4.525 4.361 1.00 0.00 N ATOM 467 CA THR A 33 -2.062 5.343 4.279 1.00 0.00 C ATOM 468 C THR A 33 -2.262 6.484 3.279 1.00 0.00 C ATOM 469 O THR A 33 -3.392 6.798 2.908 1.00 0.00 O ATOM 470 CB THR A 33 -0.888 4.427 3.929 1.00 0.00 C ATOM 471 OG1 THR A 33 -1.288 3.798 2.715 1.00 0.00 O ATOM 472 CG2 THR A 33 -0.734 3.269 4.916 1.00 0.00 C ATOM 0 H THR A 33 -3.171 3.596 3.948 1.00 0.00 H new ATOM 0 HA THR A 33 -1.845 5.824 5.233 1.00 0.00 H new ATOM 0 HB THR A 33 0.033 5.010 3.908 1.00 0.00 H new ATOM 0 HG1 THR A 33 -2.091 4.240 2.367 1.00 0.00 H new ATOM 0 HG21 THR A 33 0.113 2.650 4.621 1.00 0.00 H new ATOM 0 HG22 THR A 33 -0.564 3.665 5.917 1.00 0.00 H new ATOM 0 HG23 THR A 33 -1.642 2.666 4.914 1.00 0.00 H new ATOM 480 N SER A 34 -1.148 7.072 2.871 1.00 0.00 N ATOM 481 CA SER A 34 -1.187 8.171 1.921 1.00 0.00 C ATOM 482 C SER A 34 -0.024 8.052 0.934 1.00 0.00 C ATOM 483 O SER A 34 -0.219 8.150 -0.276 1.00 0.00 O ATOM 484 CB SER A 34 -1.137 9.522 2.639 1.00 0.00 C ATOM 485 OG SER A 34 -1.687 10.569 1.844 1.00 0.00 O ATOM 0 H SER A 34 -0.212 6.809 3.181 1.00 0.00 H new ATOM 0 HA SER A 34 -2.128 8.115 1.373 1.00 0.00 H new ATOM 0 HB2 SER A 34 -1.685 9.454 3.579 1.00 0.00 H new ATOM 0 HB3 SER A 34 -0.104 9.762 2.890 1.00 0.00 H new ATOM 0 HG SER A 34 -1.638 11.414 2.337 1.00 0.00 H new ATOM 491 N THR A 35 1.161 7.841 1.488 1.00 0.00 N ATOM 492 CA THR A 35 2.356 7.706 0.672 1.00 0.00 C ATOM 493 C THR A 35 2.607 6.236 0.332 1.00 0.00 C ATOM 494 O THR A 35 1.809 5.369 0.684 1.00 0.00 O ATOM 495 CB THR A 35 3.517 8.364 1.421 1.00 0.00 C ATOM 496 OG1 THR A 35 3.495 7.747 2.706 1.00 0.00 O ATOM 497 CG2 THR A 35 3.261 9.844 1.714 1.00 0.00 C ATOM 0 H THR A 35 1.319 7.760 2.492 1.00 0.00 H new ATOM 0 HA THR A 35 2.240 8.213 -0.286 1.00 0.00 H new ATOM 0 HB THR A 35 4.431 8.263 0.835 1.00 0.00 H new ATOM 0 HG1 THR A 35 3.469 8.438 3.400 1.00 0.00 H new ATOM 0 HG21 THR A 35 4.115 10.263 2.247 1.00 0.00 H new ATOM 0 HG22 THR A 35 3.119 10.381 0.776 1.00 0.00 H new ATOM 0 HG23 THR A 35 2.366 9.944 2.328 1.00 0.00 H new ATOM 505 N MET A 36 3.719 6.001 -0.348 1.00 0.00 N ATOM 506 CA MET A 36 4.086 4.650 -0.739 1.00 0.00 C ATOM 507 C MET A 36 4.711 3.890 0.432 1.00 0.00 C ATOM 508 O MET A 36 4.255 2.805 0.788 1.00 0.00 O ATOM 509 CB MET A 36 5.080 4.707 -1.900 1.00 0.00 C ATOM 510 CG MET A 36 5.525 3.302 -2.311 1.00 0.00 C ATOM 511 SD MET A 36 6.057 3.303 -4.015 1.00 0.00 S ATOM 512 CE MET A 36 5.489 1.687 -4.518 1.00 0.00 C ATOM 0 H MET A 36 4.378 6.723 -0.638 1.00 0.00 H new ATOM 0 HA MET A 36 3.183 4.124 -1.048 1.00 0.00 H new ATOM 0 HB2 MET A 36 4.622 5.211 -2.751 1.00 0.00 H new ATOM 0 HB3 MET A 36 5.949 5.297 -1.610 1.00 0.00 H new ATOM 0 HG2 MET A 36 6.339 2.967 -1.668 1.00 0.00 H new ATOM 0 HG3 MET A 36 4.703 2.598 -2.179 1.00 0.00 H new ATOM 0 HE1 MET A 36 5.092 1.740 -5.532 1.00 0.00 H new ATOM 0 HE2 MET A 36 6.321 0.984 -4.490 1.00 0.00 H new ATOM 0 HE3 MET A 36 4.706 1.349 -3.839 1.00 0.00 H new ATOM 522 N GLU A 37 5.747 4.491 1.000 1.00 0.00 N ATOM 523 CA GLU A 37 6.440 3.885 2.124 1.00 0.00 C ATOM 524 C GLU A 37 5.432 3.377 3.157 1.00 0.00 C ATOM 525 O GLU A 37 5.399 2.186 3.463 1.00 0.00 O ATOM 526 CB GLU A 37 7.425 4.870 2.757 1.00 0.00 C ATOM 527 CG GLU A 37 8.672 5.035 1.886 1.00 0.00 C ATOM 528 CD GLU A 37 9.927 4.584 2.635 1.00 0.00 C ATOM 529 OE1 GLU A 37 9.897 3.452 3.164 1.00 0.00 O ATOM 530 OE2 GLU A 37 10.889 5.382 2.661 1.00 0.00 O ATOM 0 H GLU A 37 6.123 5.391 0.702 1.00 0.00 H new ATOM 0 HA GLU A 37 7.014 3.035 1.756 1.00 0.00 H new ATOM 0 HB2 GLU A 37 6.941 5.837 2.892 1.00 0.00 H new ATOM 0 HB3 GLU A 37 7.713 4.516 3.747 1.00 0.00 H new ATOM 0 HG2 GLU A 37 8.561 4.452 0.971 1.00 0.00 H new ATOM 0 HG3 GLU A 37 8.777 6.078 1.589 1.00 0.00 H new ATOM 537 N GLN A 38 4.636 4.305 3.667 1.00 0.00 N ATOM 538 CA GLN A 38 3.630 3.966 4.659 1.00 0.00 C ATOM 539 C GLN A 38 2.965 2.634 4.307 1.00 0.00 C ATOM 540 O GLN A 38 2.943 1.713 5.122 1.00 0.00 O ATOM 541 CB GLN A 38 2.590 5.080 4.788 1.00 0.00 C ATOM 542 CG GLN A 38 3.070 6.169 5.750 1.00 0.00 C ATOM 543 CD GLN A 38 2.475 7.529 5.380 1.00 0.00 C ATOM 544 OE1 GLN A 38 3.174 8.514 5.203 1.00 0.00 O ATOM 545 NE2 GLN A 38 1.150 7.529 5.272 1.00 0.00 N ATOM 0 H GLN A 38 4.667 5.292 3.412 1.00 0.00 H new ATOM 0 HA GLN A 38 4.123 3.860 5.626 1.00 0.00 H new ATOM 0 HB2 GLN A 38 2.395 5.516 3.808 1.00 0.00 H new ATOM 0 HB3 GLN A 38 1.648 4.664 5.145 1.00 0.00 H new ATOM 0 HG2 GLN A 38 2.786 5.909 6.770 1.00 0.00 H new ATOM 0 HG3 GLN A 38 4.158 6.226 5.727 1.00 0.00 H new ATOM 0 HE21 GLN A 38 0.625 6.669 5.433 1.00 0.00 H new ATOM 0 HE22 GLN A 38 0.658 8.389 5.028 1.00 0.00 H new ATOM 554 N ALA A 39 2.440 2.573 3.092 1.00 0.00 N ATOM 555 CA ALA A 39 1.777 1.369 2.623 1.00 0.00 C ATOM 556 C ALA A 39 2.587 0.145 3.053 1.00 0.00 C ATOM 557 O ALA A 39 2.053 -0.768 3.682 1.00 0.00 O ATOM 558 CB ALA A 39 1.596 1.444 1.105 1.00 0.00 C ATOM 0 H ALA A 39 2.461 3.339 2.418 1.00 0.00 H new ATOM 0 HA ALA A 39 0.785 1.280 3.066 1.00 0.00 H new ATOM 0 HB1 ALA A 39 1.098 0.540 0.753 1.00 0.00 H new ATOM 0 HB2 ALA A 39 0.989 2.314 0.853 1.00 0.00 H new ATOM 0 HB3 ALA A 39 2.571 1.531 0.626 1.00 0.00 H new ATOM 564 N THR A 40 3.863 0.164 2.697 1.00 0.00 N ATOM 565 CA THR A 40 4.752 -0.933 3.039 1.00 0.00 C ATOM 566 C THR A 40 4.487 -1.409 4.469 1.00 0.00 C ATOM 567 O THR A 40 4.176 -2.579 4.690 1.00 0.00 O ATOM 568 CB THR A 40 6.191 -0.464 2.811 1.00 0.00 C ATOM 569 OG1 THR A 40 6.113 0.337 1.636 1.00 0.00 O ATOM 570 CG2 THR A 40 7.125 -1.611 2.420 1.00 0.00 C ATOM 0 H THR A 40 4.302 0.922 2.175 1.00 0.00 H new ATOM 0 HA THR A 40 4.573 -1.800 2.403 1.00 0.00 H new ATOM 0 HB THR A 40 6.564 0.015 3.716 1.00 0.00 H new ATOM 0 HG1 THR A 40 5.995 1.277 1.888 1.00 0.00 H new ATOM 0 HG21 THR A 40 8.133 -1.224 2.270 1.00 0.00 H new ATOM 0 HG22 THR A 40 7.137 -2.357 3.214 1.00 0.00 H new ATOM 0 HG23 THR A 40 6.771 -2.070 1.497 1.00 0.00 H new ATOM 578 N GLU A 41 4.619 -0.478 5.402 1.00 0.00 N ATOM 579 CA GLU A 41 4.397 -0.788 6.804 1.00 0.00 C ATOM 580 C GLU A 41 3.068 -1.523 6.982 1.00 0.00 C ATOM 581 O GLU A 41 3.042 -2.664 7.442 1.00 0.00 O ATOM 582 CB GLU A 41 4.441 0.480 7.659 1.00 0.00 C ATOM 583 CG GLU A 41 4.753 0.146 9.120 1.00 0.00 C ATOM 584 CD GLU A 41 5.798 1.107 9.691 1.00 0.00 C ATOM 585 OE1 GLU A 41 6.998 0.825 9.490 1.00 0.00 O ATOM 586 OE2 GLU A 41 5.372 2.103 10.315 1.00 0.00 O ATOM 0 H GLU A 41 4.877 0.491 5.215 1.00 0.00 H new ATOM 0 HA GLU A 41 5.200 -1.443 7.142 1.00 0.00 H new ATOM 0 HB2 GLU A 41 5.198 1.160 7.268 1.00 0.00 H new ATOM 0 HB3 GLU A 41 3.484 0.998 7.597 1.00 0.00 H new ATOM 0 HG2 GLU A 41 3.840 0.202 9.713 1.00 0.00 H new ATOM 0 HG3 GLU A 41 5.118 -0.879 9.193 1.00 0.00 H new ATOM 593 N TYR A 42 1.996 -0.840 6.608 1.00 0.00 N ATOM 594 CA TYR A 42 0.666 -1.415 6.720 1.00 0.00 C ATOM 595 C TYR A 42 0.681 -2.906 6.376 1.00 0.00 C ATOM 596 O TYR A 42 0.019 -3.705 7.035 1.00 0.00 O ATOM 597 CB TYR A 42 -0.200 -0.677 5.697 1.00 0.00 C ATOM 598 CG TYR A 42 -1.700 -0.939 5.846 1.00 0.00 C ATOM 599 CD1 TYR A 42 -2.246 -2.113 5.366 1.00 0.00 C ATOM 600 CD2 TYR A 42 -2.506 -0.003 6.460 1.00 0.00 C ATOM 601 CE1 TYR A 42 -3.658 -2.360 5.507 1.00 0.00 C ATOM 602 CE2 TYR A 42 -3.918 -0.250 6.600 1.00 0.00 C ATOM 603 CZ TYR A 42 -4.424 -1.416 6.117 1.00 0.00 C ATOM 604 OH TYR A 42 -5.757 -1.649 6.250 1.00 0.00 O ATOM 0 H TYR A 42 2.021 0.106 6.227 1.00 0.00 H new ATOM 0 HA TYR A 42 0.289 -1.314 7.738 1.00 0.00 H new ATOM 0 HB2 TYR A 42 -0.018 0.394 5.788 1.00 0.00 H new ATOM 0 HB3 TYR A 42 0.112 -0.970 4.694 1.00 0.00 H new ATOM 0 HD1 TYR A 42 -1.615 -2.846 4.885 1.00 0.00 H new ATOM 0 HD2 TYR A 42 -2.078 0.915 6.836 1.00 0.00 H new ATOM 0 HE1 TYR A 42 -4.098 -3.274 5.137 1.00 0.00 H new ATOM 0 HE2 TYR A 42 -4.561 0.475 7.078 1.00 0.00 H new ATOM 0 HH TYR A 42 -6.186 -0.870 6.662 1.00 0.00 H new ATOM 614 N LEU A 43 1.445 -3.234 5.345 1.00 0.00 N ATOM 615 CA LEU A 43 1.556 -4.615 4.905 1.00 0.00 C ATOM 616 C LEU A 43 2.540 -5.357 5.813 1.00 0.00 C ATOM 617 O LEU A 43 2.220 -6.420 6.342 1.00 0.00 O ATOM 618 CB LEU A 43 1.922 -4.677 3.421 1.00 0.00 C ATOM 619 CG LEU A 43 0.789 -4.373 2.438 1.00 0.00 C ATOM 620 CD1 LEU A 43 1.343 -3.995 1.063 1.00 0.00 C ATOM 621 CD2 LEU A 43 -0.196 -5.541 2.358 1.00 0.00 C ATOM 0 H LEU A 43 1.993 -2.568 4.801 1.00 0.00 H new ATOM 0 HA LEU A 43 0.595 -5.122 4.994 1.00 0.00 H new ATOM 0 HB2 LEU A 43 2.734 -3.973 3.238 1.00 0.00 H new ATOM 0 HB3 LEU A 43 2.308 -5.673 3.203 1.00 0.00 H new ATOM 0 HG LEU A 43 0.236 -3.511 2.810 1.00 0.00 H new ATOM 0 HD11 LEU A 43 0.517 -3.784 0.384 1.00 0.00 H new ATOM 0 HD12 LEU A 43 1.972 -3.110 1.155 1.00 0.00 H new ATOM 0 HD13 LEU A 43 1.935 -4.822 0.669 1.00 0.00 H new ATOM 0 HD21 LEU A 43 -0.991 -5.299 1.653 1.00 0.00 H new ATOM 0 HD22 LEU A 43 0.327 -6.436 2.022 1.00 0.00 H new ATOM 0 HD23 LEU A 43 -0.627 -5.721 3.343 1.00 0.00 H new ATOM 633 N LEU A 44 3.716 -4.767 5.964 1.00 0.00 N ATOM 634 CA LEU A 44 4.748 -5.358 6.798 1.00 0.00 C ATOM 635 C LEU A 44 4.145 -5.748 8.149 1.00 0.00 C ATOM 636 O LEU A 44 4.443 -6.817 8.681 1.00 0.00 O ATOM 637 CB LEU A 44 5.951 -4.419 6.909 1.00 0.00 C ATOM 638 CG LEU A 44 7.038 -4.592 5.846 1.00 0.00 C ATOM 639 CD1 LEU A 44 8.010 -3.411 5.859 1.00 0.00 C ATOM 640 CD2 LEU A 44 7.760 -5.930 6.012 1.00 0.00 C ATOM 0 H LEU A 44 3.977 -3.885 5.523 1.00 0.00 H new ATOM 0 HA LEU A 44 5.128 -6.272 6.343 1.00 0.00 H new ATOM 0 HB2 LEU A 44 5.590 -3.391 6.867 1.00 0.00 H new ATOM 0 HB3 LEU A 44 6.405 -4.557 7.890 1.00 0.00 H new ATOM 0 HG LEU A 44 6.559 -4.604 4.867 1.00 0.00 H new ATOM 0 HD11 LEU A 44 8.772 -3.559 5.094 1.00 0.00 H new ATOM 0 HD12 LEU A 44 7.465 -2.489 5.655 1.00 0.00 H new ATOM 0 HD13 LEU A 44 8.486 -3.342 6.837 1.00 0.00 H new ATOM 0 HD21 LEU A 44 8.527 -6.027 5.244 1.00 0.00 H new ATOM 0 HD22 LEU A 44 8.225 -5.973 6.997 1.00 0.00 H new ATOM 0 HD23 LEU A 44 7.043 -6.745 5.914 1.00 0.00 H new