USER MOD reduce.3.24.130724 H: found=0, std=0, add=337, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 337 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 37 LYS NZ :NH3+ 148:sc= 0.127 (180deg=-0.0254) USER MOD Set 1.2: A 39 GLN : amide:sc= 1.3 K(o=1.4,f=-0.057) USER MOD Set 2.1: A 30 TYR OH : rot 180:sc= -4.81! USER MOD Set 2.2: A 42 ASN :FLIP amide:sc= -8.95! C(o=-18!,f=-14!) USER MOD Single : A 10 SER OG : rot -34:sc= 0.0874 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 TYR OH : rot -145:sc= 0.348 USER MOD Single : A 33 HIS : no HD1:sc= -0.776 K(o=-0.78,f=-2.2) USER MOD Single : A 35 ASN :FLIP amide:sc= 0 F(o=-1.1,f=0) USER MOD Single : A 38 THR OG1 : rot 180:sc= 0 USER MOD Single : A 40 TYR OH : rot -102:sc= 0.844 USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 97 N SER A 10 7.284 6.151 -5.804 1.00 0.00 N ATOM 98 CA SER A 10 6.975 7.566 -5.634 1.00 0.00 C ATOM 99 C SER A 10 5.516 7.759 -5.235 1.00 0.00 C ATOM 100 O SER A 10 4.741 6.804 -5.195 1.00 0.00 O ATOM 101 CB SER A 10 7.268 8.332 -6.926 1.00 0.00 C ATOM 102 OG SER A 10 6.528 7.802 -8.012 1.00 0.00 O ATOM 0 HA SER A 10 7.606 7.958 -4.836 1.00 0.00 H new ATOM 0 HB2 SER A 10 7.020 9.385 -6.792 1.00 0.00 H new ATOM 0 HB3 SER A 10 8.334 8.281 -7.149 1.00 0.00 H new ATOM 0 HG SER A 10 6.437 6.832 -7.903 1.00 0.00 H new ATOM 108 N GLU A 11 5.149 9.002 -4.939 1.00 0.00 N ATOM 109 CA GLU A 11 3.783 9.321 -4.541 1.00 0.00 C ATOM 110 C GLU A 11 2.781 8.445 -5.287 1.00 0.00 C ATOM 111 O GLU A 11 1.856 7.893 -4.689 1.00 0.00 O ATOM 112 CB GLU A 11 3.482 10.798 -4.806 1.00 0.00 C ATOM 113 CG GLU A 11 3.954 11.280 -6.168 1.00 0.00 C ATOM 114 CD GLU A 11 3.885 12.788 -6.308 1.00 0.00 C ATOM 115 OE1 GLU A 11 2.770 13.318 -6.496 1.00 0.00 O ATOM 116 OE2 GLU A 11 4.948 13.440 -6.229 1.00 0.00 O ATOM 0 H GLU A 11 5.778 9.804 -4.967 1.00 0.00 H new ATOM 0 HA GLU A 11 3.688 9.124 -3.473 1.00 0.00 H new ATOM 0 HB2 GLU A 11 2.407 10.962 -4.724 1.00 0.00 H new ATOM 0 HB3 GLU A 11 3.956 11.401 -4.032 1.00 0.00 H new ATOM 0 HG2 GLU A 11 4.980 10.950 -6.331 1.00 0.00 H new ATOM 0 HG3 GLU A 11 3.344 10.818 -6.944 1.00 0.00 H new ATOM 123 N LEU A 12 2.971 8.322 -6.596 1.00 0.00 N ATOM 124 CA LEU A 12 2.084 7.514 -7.425 1.00 0.00 C ATOM 125 C LEU A 12 0.659 8.059 -7.391 1.00 0.00 C ATOM 126 O LEU A 12 -0.305 7.296 -7.339 1.00 0.00 O ATOM 127 CB LEU A 12 2.097 6.059 -6.953 1.00 0.00 C ATOM 128 CG LEU A 12 3.386 5.280 -7.217 1.00 0.00 C ATOM 129 CD1 LEU A 12 3.581 4.199 -6.165 1.00 0.00 C ATOM 130 CD2 LEU A 12 3.366 4.672 -8.611 1.00 0.00 C ATOM 0 H LEU A 12 3.731 8.772 -7.106 1.00 0.00 H new ATOM 0 HA LEU A 12 2.446 7.560 -8.452 1.00 0.00 H new ATOM 0 HB2 LEU A 12 1.900 6.044 -5.881 1.00 0.00 H new ATOM 0 HB3 LEU A 12 1.273 5.534 -7.436 1.00 0.00 H new ATOM 0 HG LEU A 12 4.225 5.973 -7.157 1.00 0.00 H new ATOM 0 HD11 LEU A 12 4.503 3.655 -6.369 1.00 0.00 H new ATOM 0 HD12 LEU A 12 3.641 4.658 -5.178 1.00 0.00 H new ATOM 0 HD13 LEU A 12 2.738 3.508 -6.193 1.00 0.00 H new ATOM 0 HD21 LEU A 12 4.291 4.121 -8.781 1.00 0.00 H new ATOM 0 HD22 LEU A 12 2.518 3.993 -8.700 1.00 0.00 H new ATOM 0 HD23 LEU A 12 3.274 5.465 -9.353 1.00 0.00 H new ATOM 142 N GLU A 13 0.536 9.382 -7.422 1.00 0.00 N ATOM 143 CA GLU A 13 -0.771 10.028 -7.395 1.00 0.00 C ATOM 144 C GLU A 13 -1.495 9.736 -6.084 1.00 0.00 C ATOM 145 O GLU A 13 -2.627 9.249 -6.082 1.00 0.00 O ATOM 146 CB GLU A 13 -1.621 9.556 -8.577 1.00 0.00 C ATOM 147 CG GLU A 13 -1.462 10.412 -9.822 1.00 0.00 C ATOM 148 CD GLU A 13 -2.271 11.693 -9.757 1.00 0.00 C ATOM 149 OE1 GLU A 13 -2.437 12.233 -8.643 1.00 0.00 O ATOM 150 OE2 GLU A 13 -2.737 12.155 -10.819 1.00 0.00 O ATOM 0 H GLU A 13 1.325 10.027 -7.466 1.00 0.00 H new ATOM 0 HA GLU A 13 -0.619 11.104 -7.473 1.00 0.00 H new ATOM 0 HB2 GLU A 13 -1.354 8.527 -8.817 1.00 0.00 H new ATOM 0 HB3 GLU A 13 -2.670 9.552 -8.281 1.00 0.00 H new ATOM 0 HG2 GLU A 13 -0.409 10.658 -9.957 1.00 0.00 H new ATOM 0 HG3 GLU A 13 -1.769 9.837 -10.695 1.00 0.00 H new ATOM 157 N LEU A 14 -0.836 10.038 -4.971 1.00 0.00 N ATOM 158 CA LEU A 14 -1.415 9.808 -3.652 1.00 0.00 C ATOM 159 C LEU A 14 -2.810 10.418 -3.557 1.00 0.00 C ATOM 160 O LEU A 14 -3.135 11.395 -4.232 1.00 0.00 O ATOM 161 CB LEU A 14 -0.513 10.398 -2.567 1.00 0.00 C ATOM 162 CG LEU A 14 0.943 9.932 -2.579 1.00 0.00 C ATOM 163 CD1 LEU A 14 1.862 11.039 -2.085 1.00 0.00 C ATOM 164 CD2 LEU A 14 1.110 8.680 -1.730 1.00 0.00 C ATOM 0 H LEU A 14 0.100 10.443 -4.956 1.00 0.00 H new ATOM 0 HA LEU A 14 -1.497 8.732 -3.501 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -0.527 11.484 -2.662 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -0.943 10.157 -1.595 1.00 0.00 H new ATOM 0 HG LEU A 14 1.218 9.690 -3.606 1.00 0.00 H new ATOM 0 HD11 LEU A 14 2.894 10.689 -2.101 1.00 0.00 H new ATOM 0 HD12 LEU A 14 1.764 11.910 -2.734 1.00 0.00 H new ATOM 0 HD13 LEU A 14 1.587 11.313 -1.066 1.00 0.00 H new ATOM 0 HD21 LEU A 14 2.153 8.363 -1.750 1.00 0.00 H new ATOM 0 HD22 LEU A 14 0.816 8.895 -0.703 1.00 0.00 H new ATOM 0 HD23 LEU A 14 0.481 7.884 -2.128 1.00 0.00 H new ATOM 176 N PRO A 15 -3.656 9.830 -2.698 1.00 0.00 N ATOM 177 CA PRO A 15 -5.029 10.300 -2.491 1.00 0.00 C ATOM 178 C PRO A 15 -5.079 11.645 -1.774 1.00 0.00 C ATOM 179 O PRO A 15 -5.070 12.699 -2.409 1.00 0.00 O ATOM 180 CB PRO A 15 -5.652 9.206 -1.621 1.00 0.00 C ATOM 181 CG PRO A 15 -4.499 8.585 -0.910 1.00 0.00 C ATOM 182 CD PRO A 15 -3.337 8.661 -1.861 1.00 0.00 C ATOM 0 HA PRO A 15 -5.551 10.461 -3.434 1.00 0.00 H new ATOM 0 HB2 PRO A 15 -6.373 9.622 -0.918 1.00 0.00 H new ATOM 0 HB3 PRO A 15 -6.184 8.473 -2.227 1.00 0.00 H new ATOM 0 HG2 PRO A 15 -4.280 9.116 0.017 1.00 0.00 H new ATOM 0 HG3 PRO A 15 -4.717 7.551 -0.642 1.00 0.00 H new ATOM 0 HD2 PRO A 15 -2.393 8.791 -1.332 1.00 0.00 H new ATOM 0 HD3 PRO A 15 -3.246 7.753 -2.457 1.00 0.00 H new ATOM 190 N ALA A 16 -5.133 11.600 -0.446 1.00 0.00 N ATOM 191 CA ALA A 16 -5.182 12.815 0.357 1.00 0.00 C ATOM 192 C ALA A 16 -4.462 12.622 1.688 1.00 0.00 C ATOM 193 O ALA A 16 -4.635 11.605 2.357 1.00 0.00 O ATOM 194 CB ALA A 16 -6.626 13.234 0.592 1.00 0.00 C ATOM 0 H ALA A 16 -5.144 10.736 0.095 1.00 0.00 H new ATOM 0 HA ALA A 16 -4.670 13.605 -0.192 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -6.648 14.143 1.193 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -7.111 13.421 -0.366 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -7.155 12.439 1.117 1.00 0.00 H new ATOM 200 N GLY A 17 -3.652 13.607 2.065 1.00 0.00 N ATOM 201 CA GLY A 17 -2.917 13.526 3.314 1.00 0.00 C ATOM 202 C GLY A 17 -1.650 12.703 3.189 1.00 0.00 C ATOM 203 O GLY A 17 -1.250 12.020 4.131 1.00 0.00 O ATOM 0 H GLY A 17 -3.492 14.459 1.528 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -2.662 14.532 3.648 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -3.557 13.089 4.081 1.00 0.00 H new ATOM 207 N TRP A 18 -1.019 12.767 2.022 1.00 0.00 N ATOM 208 CA TRP A 18 0.210 12.020 1.776 1.00 0.00 C ATOM 209 C TRP A 18 1.338 12.953 1.352 1.00 0.00 C ATOM 210 O TRP A 18 1.120 13.904 0.602 1.00 0.00 O ATOM 211 CB TRP A 18 -0.022 10.957 0.701 1.00 0.00 C ATOM 212 CG TRP A 18 -0.898 9.831 1.159 1.00 0.00 C ATOM 213 CD1 TRP A 18 -2.246 9.712 0.971 1.00 0.00 C ATOM 214 CD2 TRP A 18 -0.488 8.665 1.882 1.00 0.00 C ATOM 215 NE1 TRP A 18 -2.698 8.543 1.534 1.00 0.00 N ATOM 216 CE2 TRP A 18 -1.639 7.882 2.098 1.00 0.00 C ATOM 217 CE3 TRP A 18 0.740 8.205 2.366 1.00 0.00 C ATOM 218 CZ2 TRP A 18 -1.596 6.668 2.778 1.00 0.00 C ATOM 219 CZ3 TRP A 18 0.780 7.000 3.041 1.00 0.00 C ATOM 220 CH2 TRP A 18 -0.381 6.242 3.241 1.00 0.00 C ATOM 0 H TRP A 18 -1.337 13.328 1.232 1.00 0.00 H new ATOM 0 HA TRP A 18 0.500 11.529 2.705 1.00 0.00 H new ATOM 0 HB2 TRP A 18 -0.473 11.427 -0.173 1.00 0.00 H new ATOM 0 HB3 TRP A 18 0.940 10.554 0.385 1.00 0.00 H new ATOM 0 HD1 TRP A 18 -2.865 10.431 0.456 1.00 0.00 H new ATOM 0 HE1 TRP A 18 -3.665 8.220 1.532 1.00 0.00 H new ATOM 0 HE3 TRP A 18 1.641 8.781 2.215 1.00 0.00 H new ATOM 0 HZ2 TRP A 18 -2.490 6.083 2.935 1.00 0.00 H new ATOM 0 HZ3 TRP A 18 1.723 6.636 3.421 1.00 0.00 H new ATOM 0 HH2 TRP A 18 -0.316 5.303 3.771 1.00 0.00 H new ATOM 231 N GLU A 19 2.545 12.674 1.835 1.00 0.00 N ATOM 232 CA GLU A 19 3.707 13.491 1.505 1.00 0.00 C ATOM 233 C GLU A 19 4.944 12.620 1.303 1.00 0.00 C ATOM 234 O GLU A 19 5.231 11.733 2.107 1.00 0.00 O ATOM 235 CB GLU A 19 3.967 14.518 2.609 1.00 0.00 C ATOM 236 CG GLU A 19 4.729 15.743 2.133 1.00 0.00 C ATOM 237 CD GLU A 19 3.811 16.862 1.683 1.00 0.00 C ATOM 238 OE1 GLU A 19 2.719 16.560 1.157 1.00 0.00 O ATOM 239 OE2 GLU A 19 4.184 18.041 1.857 1.00 0.00 O ATOM 0 H GLU A 19 2.743 11.889 2.456 1.00 0.00 H new ATOM 0 HA GLU A 19 3.497 14.016 0.573 1.00 0.00 H new ATOM 0 HB2 GLU A 19 3.013 14.835 3.031 1.00 0.00 H new ATOM 0 HB3 GLU A 19 4.528 14.041 3.413 1.00 0.00 H new ATOM 0 HG2 GLU A 19 5.368 16.104 2.938 1.00 0.00 H new ATOM 0 HG3 GLU A 19 5.384 15.461 1.308 1.00 0.00 H new ATOM 246 N LYS A 20 5.672 12.880 0.223 1.00 0.00 N ATOM 247 CA LYS A 20 6.879 12.122 -0.087 1.00 0.00 C ATOM 248 C LYS A 20 8.113 12.802 0.497 1.00 0.00 C ATOM 249 O LYS A 20 8.505 13.883 0.057 1.00 0.00 O ATOM 250 CB LYS A 20 7.036 11.971 -1.602 1.00 0.00 C ATOM 251 CG LYS A 20 8.326 11.283 -2.014 1.00 0.00 C ATOM 252 CD LYS A 20 8.450 11.190 -3.526 1.00 0.00 C ATOM 253 CE LYS A 20 9.898 11.014 -3.956 1.00 0.00 C ATOM 254 NZ LYS A 20 10.031 10.934 -5.437 1.00 0.00 N ATOM 0 H LYS A 20 5.448 13.610 -0.453 1.00 0.00 H new ATOM 0 HA LYS A 20 6.783 11.134 0.363 1.00 0.00 H new ATOM 0 HB2 LYS A 20 6.191 11.404 -1.992 1.00 0.00 H new ATOM 0 HB3 LYS A 20 6.997 12.958 -2.063 1.00 0.00 H new ATOM 0 HG2 LYS A 20 9.177 11.832 -1.611 1.00 0.00 H new ATOM 0 HG3 LYS A 20 8.360 10.282 -1.583 1.00 0.00 H new ATOM 0 HD2 LYS A 20 7.857 10.351 -3.890 1.00 0.00 H new ATOM 0 HD3 LYS A 20 8.041 12.092 -3.982 1.00 0.00 H new ATOM 0 HE2 LYS A 20 10.492 11.848 -3.583 1.00 0.00 H new ATOM 0 HE3 LYS A 20 10.303 10.108 -3.506 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 11.033 10.814 -5.690 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 9.485 10.123 -5.791 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 9.668 11.809 -5.866 1.00 0.00 H new ATOM 268 N ILE A 21 8.722 12.160 1.489 1.00 0.00 N ATOM 269 CA ILE A 21 9.914 12.702 2.130 1.00 0.00 C ATOM 270 C ILE A 21 11.165 11.949 1.692 1.00 0.00 C ATOM 271 O ILE A 21 11.301 10.752 1.944 1.00 0.00 O ATOM 272 CB ILE A 21 9.803 12.641 3.665 1.00 0.00 C ATOM 273 CG1 ILE A 21 8.851 13.726 4.173 1.00 0.00 C ATOM 274 CG2 ILE A 21 11.176 12.794 4.302 1.00 0.00 C ATOM 275 CD1 ILE A 21 7.393 13.333 4.101 1.00 0.00 C ATOM 0 H ILE A 21 8.410 11.265 1.866 1.00 0.00 H new ATOM 0 HA ILE A 21 9.993 13.744 1.820 1.00 0.00 H new ATOM 0 HB ILE A 21 9.399 11.668 3.947 1.00 0.00 H new ATOM 0 HG12 ILE A 21 9.104 13.965 5.206 1.00 0.00 H new ATOM 0 HG13 ILE A 21 9.003 14.634 3.589 1.00 0.00 H new ATOM 0 HG21 ILE A 21 11.081 12.749 5.387 1.00 0.00 H new ATOM 0 HG22 ILE A 21 11.827 11.989 3.961 1.00 0.00 H new ATOM 0 HG23 ILE A 21 11.605 13.754 4.015 1.00 0.00 H new ATOM 0 HD11 ILE A 21 6.777 14.150 4.477 1.00 0.00 H new ATOM 0 HD12 ILE A 21 7.124 13.122 3.066 1.00 0.00 H new ATOM 0 HD13 ILE A 21 7.226 12.443 4.708 1.00 0.00 H new ATOM 287 N GLU A 22 12.078 12.660 1.036 1.00 0.00 N ATOM 288 CA GLU A 22 13.319 12.058 0.564 1.00 0.00 C ATOM 289 C GLU A 22 14.471 12.368 1.516 1.00 0.00 C ATOM 290 O GLU A 22 14.831 13.529 1.714 1.00 0.00 O ATOM 291 CB GLU A 22 13.654 12.562 -0.841 1.00 0.00 C ATOM 292 CG GLU A 22 12.521 12.384 -1.838 1.00 0.00 C ATOM 293 CD GLU A 22 12.557 13.412 -2.952 1.00 0.00 C ATOM 294 OE1 GLU A 22 13.385 13.260 -3.874 1.00 0.00 O ATOM 295 OE2 GLU A 22 11.756 14.370 -2.901 1.00 0.00 O ATOM 0 H GLU A 22 11.981 13.652 0.820 1.00 0.00 H new ATOM 0 HA GLU A 22 13.179 10.978 0.531 1.00 0.00 H new ATOM 0 HB2 GLU A 22 13.916 13.619 -0.786 1.00 0.00 H new ATOM 0 HB3 GLU A 22 14.535 12.034 -1.207 1.00 0.00 H new ATOM 0 HG2 GLU A 22 12.575 11.384 -2.269 1.00 0.00 H new ATOM 0 HG3 GLU A 22 11.567 12.454 -1.315 1.00 0.00 H new ATOM 302 N ASP A 23 15.044 11.323 2.102 1.00 0.00 N ATOM 303 CA ASP A 23 16.155 11.483 3.033 1.00 0.00 C ATOM 304 C ASP A 23 17.378 10.705 2.557 1.00 0.00 C ATOM 305 O ASP A 23 17.270 9.626 1.974 1.00 0.00 O ATOM 306 CB ASP A 23 15.749 11.013 4.430 1.00 0.00 C ATOM 307 CG ASP A 23 15.174 12.134 5.274 1.00 0.00 C ATOM 308 OD1 ASP A 23 15.861 13.164 5.440 1.00 0.00 O ATOM 309 OD2 ASP A 23 14.037 11.982 5.767 1.00 0.00 O ATOM 0 H ASP A 23 14.758 10.356 1.949 1.00 0.00 H new ATOM 0 HA ASP A 23 16.413 12.541 3.075 1.00 0.00 H new ATOM 0 HB2 ASP A 23 15.013 10.214 4.342 1.00 0.00 H new ATOM 0 HB3 ASP A 23 16.618 10.591 4.935 1.00 0.00 H new ATOM 314 N PRO A 24 18.571 11.266 2.809 1.00 0.00 N ATOM 315 CA PRO A 24 19.837 10.642 2.414 1.00 0.00 C ATOM 316 C PRO A 24 20.145 9.389 3.227 1.00 0.00 C ATOM 317 O PRO A 24 20.716 8.428 2.711 1.00 0.00 O ATOM 318 CB PRO A 24 20.873 11.732 2.701 1.00 0.00 C ATOM 319 CG PRO A 24 20.254 12.574 3.763 1.00 0.00 C ATOM 320 CD PRO A 24 18.774 12.550 3.500 1.00 0.00 C ATOM 0 HA PRO A 24 19.821 10.310 1.376 1.00 0.00 H new ATOM 0 HB2 PRO A 24 21.817 11.302 3.037 1.00 0.00 H new ATOM 0 HB3 PRO A 24 21.089 12.318 1.807 1.00 0.00 H new ATOM 0 HG2 PRO A 24 20.481 12.181 4.754 1.00 0.00 H new ATOM 0 HG3 PRO A 24 20.640 13.593 3.728 1.00 0.00 H new ATOM 0 HD2 PRO A 24 18.201 12.603 4.425 1.00 0.00 H new ATOM 0 HD3 PRO A 24 18.462 13.392 2.883 1.00 0.00 H new ATOM 328 N VAL A 25 19.762 9.405 4.499 1.00 0.00 N ATOM 329 CA VAL A 25 19.995 8.269 5.383 1.00 0.00 C ATOM 330 C VAL A 25 18.747 7.401 5.503 1.00 0.00 C ATOM 331 O VAL A 25 18.817 6.177 5.395 1.00 0.00 O ATOM 332 CB VAL A 25 20.424 8.729 6.788 1.00 0.00 C ATOM 333 CG1 VAL A 25 20.724 7.530 7.675 1.00 0.00 C ATOM 334 CG2 VAL A 25 21.630 9.653 6.701 1.00 0.00 C ATOM 0 H VAL A 25 19.288 10.193 4.941 1.00 0.00 H new ATOM 0 HA VAL A 25 20.800 7.683 4.940 1.00 0.00 H new ATOM 0 HB VAL A 25 19.600 9.285 7.236 1.00 0.00 H new ATOM 0 HG11 VAL A 25 21.026 7.875 8.664 1.00 0.00 H new ATOM 0 HG12 VAL A 25 19.832 6.911 7.764 1.00 0.00 H new ATOM 0 HG13 VAL A 25 21.530 6.944 7.234 1.00 0.00 H new ATOM 0 HG21 VAL A 25 21.920 9.969 7.703 1.00 0.00 H new ATOM 0 HG22 VAL A 25 22.460 9.124 6.233 1.00 0.00 H new ATOM 0 HG23 VAL A 25 21.375 10.529 6.104 1.00 0.00 H new ATOM 344 N TYR A 26 17.606 8.044 5.727 1.00 0.00 N ATOM 345 CA TYR A 26 16.342 7.331 5.864 1.00 0.00 C ATOM 346 C TYR A 26 15.816 6.886 4.503 1.00 0.00 C ATOM 347 O TYR A 26 15.173 5.845 4.383 1.00 0.00 O ATOM 348 CB TYR A 26 15.306 8.216 6.559 1.00 0.00 C ATOM 349 CG TYR A 26 15.734 8.687 7.931 1.00 0.00 C ATOM 350 CD1 TYR A 26 16.651 9.719 8.078 1.00 0.00 C ATOM 351 CD2 TYR A 26 15.219 8.098 9.080 1.00 0.00 C ATOM 352 CE1 TYR A 26 17.045 10.152 9.330 1.00 0.00 C ATOM 353 CE2 TYR A 26 15.606 8.525 10.336 1.00 0.00 C ATOM 354 CZ TYR A 26 16.520 9.552 10.455 1.00 0.00 C ATOM 355 OH TYR A 26 16.909 9.980 11.704 1.00 0.00 O ATOM 0 H TYR A 26 17.531 9.057 5.817 1.00 0.00 H new ATOM 0 HA TYR A 26 16.519 6.444 6.472 1.00 0.00 H new ATOM 0 HB2 TYR A 26 15.104 9.085 5.933 1.00 0.00 H new ATOM 0 HB3 TYR A 26 14.371 7.664 6.649 1.00 0.00 H new ATOM 0 HD1 TYR A 26 17.064 10.192 7.199 1.00 0.00 H new ATOM 0 HD2 TYR A 26 14.504 7.293 8.990 1.00 0.00 H new ATOM 0 HE1 TYR A 26 17.760 10.956 9.427 1.00 0.00 H new ATOM 0 HE2 TYR A 26 15.196 8.058 11.219 1.00 0.00 H new ATOM 0 HH TYR A 26 16.445 9.454 12.389 1.00 0.00 H new ATOM 365 N GLY A 27 16.096 7.686 3.478 1.00 0.00 N ATOM 366 CA GLY A 27 15.645 7.359 2.138 1.00 0.00 C ATOM 367 C GLY A 27 14.320 8.011 1.797 1.00 0.00 C ATOM 368 O GLY A 27 13.881 8.935 2.482 1.00 0.00 O ATOM 0 H GLY A 27 16.627 8.554 3.552 1.00 0.00 H new ATOM 0 HA2 GLY A 27 16.399 7.676 1.417 1.00 0.00 H new ATOM 0 HA3 GLY A 27 15.549 6.277 2.044 1.00 0.00 H new ATOM 372 N ILE A 28 13.681 7.529 0.736 1.00 0.00 N ATOM 373 CA ILE A 28 12.399 8.071 0.305 1.00 0.00 C ATOM 374 C ILE A 28 11.240 7.323 0.955 1.00 0.00 C ATOM 375 O ILE A 28 11.032 6.136 0.698 1.00 0.00 O ATOM 376 CB ILE A 28 12.244 8.005 -1.226 1.00 0.00 C ATOM 377 CG1 ILE A 28 13.384 8.764 -1.908 1.00 0.00 C ATOM 378 CG2 ILE A 28 10.897 8.572 -1.647 1.00 0.00 C ATOM 379 CD1 ILE A 28 13.215 8.890 -3.406 1.00 0.00 C ATOM 0 H ILE A 28 14.031 6.764 0.159 1.00 0.00 H new ATOM 0 HA ILE A 28 12.377 9.115 0.618 1.00 0.00 H new ATOM 0 HB ILE A 28 12.290 6.961 -1.537 1.00 0.00 H new ATOM 0 HG12 ILE A 28 13.457 9.761 -1.474 1.00 0.00 H new ATOM 0 HG13 ILE A 28 14.325 8.255 -1.698 1.00 0.00 H new ATOM 0 HG21 ILE A 28 10.803 8.518 -2.732 1.00 0.00 H new ATOM 0 HG22 ILE A 28 10.098 7.993 -1.184 1.00 0.00 H new ATOM 0 HG23 ILE A 28 10.824 9.612 -1.327 1.00 0.00 H new ATOM 0 HD11 ILE A 28 14.059 9.439 -3.823 1.00 0.00 H new ATOM 0 HD12 ILE A 28 13.173 7.896 -3.852 1.00 0.00 H new ATOM 0 HD13 ILE A 28 12.291 9.425 -3.624 1.00 0.00 H new ATOM 391 N TYR A 29 10.487 8.023 1.795 1.00 0.00 N ATOM 392 CA TYR A 29 9.348 7.425 2.482 1.00 0.00 C ATOM 393 C TYR A 29 8.188 8.411 2.574 1.00 0.00 C ATOM 394 O TYR A 29 8.392 9.620 2.678 1.00 0.00 O ATOM 395 CB TYR A 29 9.755 6.967 3.884 1.00 0.00 C ATOM 396 CG TYR A 29 10.233 8.092 4.774 1.00 0.00 C ATOM 397 CD1 TYR A 29 9.329 8.939 5.402 1.00 0.00 C ATOM 398 CD2 TYR A 29 11.589 8.306 4.987 1.00 0.00 C ATOM 399 CE1 TYR A 29 9.761 9.969 6.215 1.00 0.00 C ATOM 400 CE2 TYR A 29 12.031 9.333 5.800 1.00 0.00 C ATOM 401 CZ TYR A 29 11.113 10.161 6.411 1.00 0.00 C ATOM 402 OH TYR A 29 11.548 11.185 7.221 1.00 0.00 O ATOM 0 H TYR A 29 10.644 9.006 2.017 1.00 0.00 H new ATOM 0 HA TYR A 29 9.021 6.560 1.905 1.00 0.00 H new ATOM 0 HB2 TYR A 29 8.905 6.476 4.358 1.00 0.00 H new ATOM 0 HB3 TYR A 29 10.546 6.222 3.798 1.00 0.00 H new ATOM 0 HD1 TYR A 29 8.270 8.790 5.252 1.00 0.00 H new ATOM 0 HD2 TYR A 29 12.310 7.659 4.509 1.00 0.00 H new ATOM 0 HE1 TYR A 29 9.045 10.620 6.694 1.00 0.00 H new ATOM 0 HE2 TYR A 29 13.089 9.486 5.956 1.00 0.00 H new ATOM 0 HH TYR A 29 12.381 11.556 6.861 1.00 0.00 H new ATOM 412 N TYR A 30 6.969 7.884 2.535 1.00 0.00 N ATOM 413 CA TYR A 30 5.774 8.716 2.612 1.00 0.00 C ATOM 414 C TYR A 30 5.282 8.832 4.051 1.00 0.00 C ATOM 415 O TYR A 30 5.236 7.845 4.785 1.00 0.00 O ATOM 416 CB TYR A 30 4.667 8.139 1.728 1.00 0.00 C ATOM 417 CG TYR A 30 5.158 7.653 0.383 1.00 0.00 C ATOM 418 CD1 TYR A 30 5.592 8.550 -0.586 1.00 0.00 C ATOM 419 CD2 TYR A 30 5.188 6.297 0.081 1.00 0.00 C ATOM 420 CE1 TYR A 30 6.040 8.110 -1.816 1.00 0.00 C ATOM 421 CE2 TYR A 30 5.637 5.848 -1.146 1.00 0.00 C ATOM 422 CZ TYR A 30 6.061 6.759 -2.092 1.00 0.00 C ATOM 423 OH TYR A 30 6.508 6.316 -3.316 1.00 0.00 O ATOM 0 H TYR A 30 6.783 6.885 2.451 1.00 0.00 H new ATOM 0 HA TYR A 30 6.033 9.713 2.254 1.00 0.00 H new ATOM 0 HB2 TYR A 30 4.190 7.311 2.252 1.00 0.00 H new ATOM 0 HB3 TYR A 30 3.903 8.901 1.573 1.00 0.00 H new ATOM 0 HD1 TYR A 30 5.579 9.609 -0.373 1.00 0.00 H new ATOM 0 HD2 TYR A 30 4.855 5.582 0.818 1.00 0.00 H new ATOM 0 HE1 TYR A 30 6.372 8.821 -2.558 1.00 0.00 H new ATOM 0 HE2 TYR A 30 5.656 4.790 -1.364 1.00 0.00 H new ATOM 0 HH TYR A 30 6.458 5.338 -3.348 1.00 0.00 H new ATOM 433 N VAL A 31 4.915 10.047 4.448 1.00 0.00 N ATOM 434 CA VAL A 31 4.425 10.294 5.799 1.00 0.00 C ATOM 435 C VAL A 31 2.911 10.468 5.811 1.00 0.00 C ATOM 436 O VAL A 31 2.345 11.129 4.939 1.00 0.00 O ATOM 437 CB VAL A 31 5.080 11.545 6.414 1.00 0.00 C ATOM 438 CG1 VAL A 31 4.352 12.803 5.966 1.00 0.00 C ATOM 439 CG2 VAL A 31 5.102 11.443 7.932 1.00 0.00 C ATOM 0 H VAL A 31 4.948 10.875 3.853 1.00 0.00 H new ATOM 0 HA VAL A 31 4.692 9.423 6.397 1.00 0.00 H new ATOM 0 HB VAL A 31 6.110 11.605 6.062 1.00 0.00 H new ATOM 0 HG11 VAL A 31 4.829 13.677 6.410 1.00 0.00 H new ATOM 0 HG12 VAL A 31 4.394 12.880 4.880 1.00 0.00 H new ATOM 0 HG13 VAL A 31 3.311 12.755 6.287 1.00 0.00 H new ATOM 0 HG21 VAL A 31 5.568 12.335 8.350 1.00 0.00 H new ATOM 0 HG22 VAL A 31 4.082 11.358 8.306 1.00 0.00 H new ATOM 0 HG23 VAL A 31 5.672 10.563 8.229 1.00 0.00 H new ATOM 449 N ASP A 32 2.260 9.872 6.804 1.00 0.00 N ATOM 450 CA ASP A 32 0.810 9.963 6.930 1.00 0.00 C ATOM 451 C ASP A 32 0.419 11.011 7.968 1.00 0.00 C ATOM 452 O ASP A 32 0.548 10.786 9.172 1.00 0.00 O ATOM 453 CB ASP A 32 0.224 8.604 7.315 1.00 0.00 C ATOM 454 CG ASP A 32 -1.279 8.545 7.122 1.00 0.00 C ATOM 455 OD1 ASP A 32 -1.979 9.440 7.641 1.00 0.00 O ATOM 456 OD2 ASP A 32 -1.755 7.605 6.452 1.00 0.00 O ATOM 0 H ASP A 32 2.713 9.321 7.533 1.00 0.00 H new ATOM 0 HA ASP A 32 0.405 10.265 5.964 1.00 0.00 H new ATOM 0 HB2 ASP A 32 0.695 7.825 6.715 1.00 0.00 H new ATOM 0 HB3 ASP A 32 0.462 8.391 8.357 1.00 0.00 H new ATOM 461 N HIS A 33 -0.057 12.158 7.494 1.00 0.00 N ATOM 462 CA HIS A 33 -0.466 13.241 8.381 1.00 0.00 C ATOM 463 C HIS A 33 -1.870 12.997 8.925 1.00 0.00 C ATOM 464 O HIS A 33 -2.508 13.908 9.454 1.00 0.00 O ATOM 465 CB HIS A 33 -0.418 14.579 7.642 1.00 0.00 C ATOM 466 CG HIS A 33 0.951 14.946 7.157 1.00 0.00 C ATOM 467 ND1 HIS A 33 1.952 15.392 7.995 1.00 0.00 N ATOM 468 CD2 HIS A 33 1.483 14.930 5.913 1.00 0.00 C ATOM 469 CE1 HIS A 33 3.040 15.636 7.286 1.00 0.00 C ATOM 470 NE2 HIS A 33 2.782 15.363 6.020 1.00 0.00 N ATOM 0 H HIS A 33 -0.169 12.361 6.501 1.00 0.00 H new ATOM 0 HA HIS A 33 0.229 13.273 9.220 1.00 0.00 H new ATOM 0 HB2 HIS A 33 -1.098 14.539 6.791 1.00 0.00 H new ATOM 0 HB3 HIS A 33 -0.782 15.364 8.305 1.00 0.00 H new ATOM 0 HD2 HIS A 33 0.980 14.632 5.005 1.00 0.00 H new ATOM 0 HE1 HIS A 33 3.980 15.997 7.676 1.00 0.00 H new ATOM 0 HE2 HIS A 33 3.441 15.458 5.247 1.00 0.00 H new ATOM 478 N ILE A 34 -2.346 11.764 8.789 1.00 0.00 N ATOM 479 CA ILE A 34 -3.675 11.401 9.267 1.00 0.00 C ATOM 480 C ILE A 34 -3.596 10.328 10.348 1.00 0.00 C ATOM 481 O ILE A 34 -4.456 10.251 11.224 1.00 0.00 O ATOM 482 CB ILE A 34 -4.567 10.894 8.119 1.00 0.00 C ATOM 483 CG1 ILE A 34 -4.584 11.906 6.972 1.00 0.00 C ATOM 484 CG2 ILE A 34 -5.979 10.632 8.622 1.00 0.00 C ATOM 485 CD1 ILE A 34 -3.338 11.870 6.116 1.00 0.00 C ATOM 0 H ILE A 34 -1.831 10.999 8.352 1.00 0.00 H new ATOM 0 HA ILE A 34 -4.117 12.304 9.687 1.00 0.00 H new ATOM 0 HB ILE A 34 -4.155 9.957 7.745 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -5.453 11.715 6.343 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -4.703 12.908 7.384 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -6.598 10.274 7.799 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -5.951 9.879 9.409 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -6.401 11.555 9.018 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -3.420 12.613 5.323 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -2.467 12.091 6.732 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -3.228 10.879 5.675 1.00 0.00 H new ATOM 497 N ASN A 35 -2.557 9.502 10.279 1.00 0.00 N ATOM 498 CA ASN A 35 -2.365 8.433 11.252 1.00 0.00 C ATOM 499 C ASN A 35 -1.024 8.579 11.963 1.00 0.00 C ATOM 500 O ASN A 35 -0.578 7.670 12.663 1.00 0.00 O ATOM 501 CB ASN A 35 -2.443 7.068 10.564 1.00 0.00 C ATOM 502 CG ASN A 35 -3.861 6.534 10.499 1.00 0.00 C ATOM 503 OD1 ASN A 35 -4.771 7.335 9.958 1.00 0.00 O flip ATOM 504 ND2 ASN A 35 -4.134 5.414 10.931 1.00 0.00 N flip ATOM 0 H ASN A 35 -1.835 9.552 9.560 1.00 0.00 H new ATOM 0 HA ASN A 35 -3.160 8.505 11.994 1.00 0.00 H new ATOM 0 HB2 ASN A 35 -2.042 7.150 9.554 1.00 0.00 H new ATOM 0 HB3 ASN A 35 -1.814 6.357 11.100 1.00 0.00 H new ATOM 0 HD21 ASN A 35 -3.402 4.832 11.339 1.00 0.00 H new ATOM 0 HD22 ASN A 35 -5.092 5.068 10.881 1.00 0.00 H new ATOM 511 N ARG A 36 -0.386 9.731 11.780 1.00 0.00 N ATOM 512 CA ARG A 36 0.905 9.997 12.404 1.00 0.00 C ATOM 513 C ARG A 36 1.824 8.784 12.291 1.00 0.00 C ATOM 514 O ARG A 36 2.378 8.316 13.285 1.00 0.00 O ATOM 515 CB ARG A 36 0.717 10.372 13.875 1.00 0.00 C ATOM 516 CG ARG A 36 -0.304 11.476 14.097 1.00 0.00 C ATOM 517 CD ARG A 36 -1.702 10.912 14.290 1.00 0.00 C ATOM 518 NE ARG A 36 -1.947 10.517 15.675 1.00 0.00 N ATOM 519 CZ ARG A 36 -1.981 11.376 16.688 1.00 0.00 C ATOM 520 NH1 ARG A 36 -1.787 12.669 16.472 1.00 0.00 N ATOM 521 NH2 ARG A 36 -2.209 10.940 17.921 1.00 0.00 N ATOM 0 H ARG A 36 -0.742 10.495 11.205 1.00 0.00 H new ATOM 0 HA ARG A 36 1.368 10.833 11.879 1.00 0.00 H new ATOM 0 HB2 ARG A 36 0.408 9.486 14.430 1.00 0.00 H new ATOM 0 HB3 ARG A 36 1.676 10.688 14.286 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -0.023 12.062 14.972 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -0.299 12.154 13.244 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -2.438 11.658 13.990 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -1.838 10.049 13.638 1.00 0.00 H new ATOM 0 HE ARG A 36 -2.100 9.529 15.875 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -1.611 13.007 15.526 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -1.814 13.326 17.252 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -2.358 9.945 18.091 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -2.235 11.600 18.699 1.00 0.00 H new ATOM 535 N LYS A 37 1.981 8.280 11.071 1.00 0.00 N ATOM 536 CA LYS A 37 2.833 7.122 10.826 1.00 0.00 C ATOM 537 C LYS A 37 3.507 7.222 9.461 1.00 0.00 C ATOM 538 O LYS A 37 3.096 8.011 8.610 1.00 0.00 O ATOM 539 CB LYS A 37 2.013 5.833 10.908 1.00 0.00 C ATOM 540 CG LYS A 37 0.783 5.837 10.017 1.00 0.00 C ATOM 541 CD LYS A 37 1.143 5.560 8.567 1.00 0.00 C ATOM 542 CE LYS A 37 -0.050 5.028 7.788 1.00 0.00 C ATOM 543 NZ LYS A 37 -0.324 3.598 8.102 1.00 0.00 N ATOM 0 H LYS A 37 1.529 8.655 10.237 1.00 0.00 H new ATOM 0 HA LYS A 37 3.607 7.103 11.594 1.00 0.00 H new ATOM 0 HB2 LYS A 37 2.648 4.990 10.633 1.00 0.00 H new ATOM 0 HB3 LYS A 37 1.703 5.675 11.941 1.00 0.00 H new ATOM 0 HG2 LYS A 37 0.077 5.085 10.367 1.00 0.00 H new ATOM 0 HG3 LYS A 37 0.283 6.803 10.090 1.00 0.00 H new ATOM 0 HD2 LYS A 37 1.505 6.476 8.100 1.00 0.00 H new ATOM 0 HD3 LYS A 37 1.958 4.837 8.525 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -0.931 5.626 8.020 1.00 0.00 H new ATOM 0 HE3 LYS A 37 0.136 5.136 6.720 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -1.346 3.417 8.032 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 0.183 2.991 7.426 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -0.001 3.386 9.068 1.00 0.00 H new ATOM 557 N THR A 38 4.545 6.416 9.258 1.00 0.00 N ATOM 558 CA THR A 38 5.275 6.413 7.997 1.00 0.00 C ATOM 559 C THR A 38 5.634 4.994 7.572 1.00 0.00 C ATOM 560 O THR A 38 5.921 4.140 8.411 1.00 0.00 O ATOM 561 CB THR A 38 6.565 7.250 8.094 1.00 0.00 C ATOM 562 OG1 THR A 38 7.282 6.909 9.285 1.00 0.00 O ATOM 563 CG2 THR A 38 6.246 8.737 8.095 1.00 0.00 C ATOM 0 H THR A 38 4.899 5.757 9.951 1.00 0.00 H new ATOM 0 HA THR A 38 4.617 6.857 7.250 1.00 0.00 H new ATOM 0 HB THR A 38 7.182 7.028 7.224 1.00 0.00 H new ATOM 0 HG1 THR A 38 8.101 7.444 9.338 1.00 0.00 H new ATOM 0 HG21 THR A 38 7.172 9.308 8.164 1.00 0.00 H new ATOM 0 HG22 THR A 38 5.727 8.998 7.173 1.00 0.00 H new ATOM 0 HG23 THR A 38 5.610 8.972 8.949 1.00 0.00 H new ATOM 571 N GLN A 39 5.616 4.750 6.266 1.00 0.00 N ATOM 572 CA GLN A 39 5.940 3.433 5.731 1.00 0.00 C ATOM 573 C GLN A 39 6.662 3.551 4.392 1.00 0.00 C ATOM 574 O GLN A 39 6.879 4.654 3.888 1.00 0.00 O ATOM 575 CB GLN A 39 4.668 2.599 5.566 1.00 0.00 C ATOM 576 CG GLN A 39 3.569 3.313 4.796 1.00 0.00 C ATOM 577 CD GLN A 39 2.266 2.537 4.785 1.00 0.00 C ATOM 578 OE1 GLN A 39 1.557 2.477 5.790 1.00 0.00 O ATOM 579 NE2 GLN A 39 1.944 1.937 3.645 1.00 0.00 N ATOM 0 H GLN A 39 5.381 5.447 5.559 1.00 0.00 H new ATOM 0 HA GLN A 39 6.604 2.935 6.438 1.00 0.00 H new ATOM 0 HB2 GLN A 39 4.916 1.671 5.052 1.00 0.00 H new ATOM 0 HB3 GLN A 39 4.291 2.327 6.552 1.00 0.00 H new ATOM 0 HG2 GLN A 39 3.399 4.295 5.238 1.00 0.00 H new ATOM 0 HG3 GLN A 39 3.898 3.478 3.770 1.00 0.00 H new ATOM 0 HE21 GLN A 39 2.561 2.013 2.837 1.00 0.00 H new ATOM 0 HE22 GLN A 39 1.079 1.400 3.578 1.00 0.00 H new ATOM 588 N TYR A 40 7.032 2.410 3.822 1.00 0.00 N ATOM 589 CA TYR A 40 7.732 2.386 2.544 1.00 0.00 C ATOM 590 C TYR A 40 6.790 1.976 1.415 1.00 0.00 C ATOM 591 O TYR A 40 6.853 2.519 0.313 1.00 0.00 O ATOM 592 CB TYR A 40 8.919 1.424 2.606 1.00 0.00 C ATOM 593 CG TYR A 40 10.197 2.071 3.093 1.00 0.00 C ATOM 594 CD1 TYR A 40 10.234 2.759 4.300 1.00 0.00 C ATOM 595 CD2 TYR A 40 11.366 1.994 2.347 1.00 0.00 C ATOM 596 CE1 TYR A 40 11.398 3.352 4.748 1.00 0.00 C ATOM 597 CE2 TYR A 40 12.535 2.582 2.788 1.00 0.00 C ATOM 598 CZ TYR A 40 12.546 3.260 3.990 1.00 0.00 C ATOM 599 OH TYR A 40 13.709 3.849 4.432 1.00 0.00 O ATOM 0 H TYR A 40 6.859 1.489 4.225 1.00 0.00 H new ATOM 0 HA TYR A 40 8.099 3.392 2.341 1.00 0.00 H new ATOM 0 HB2 TYR A 40 8.668 0.593 3.265 1.00 0.00 H new ATOM 0 HB3 TYR A 40 9.089 1.005 1.614 1.00 0.00 H new ATOM 0 HD1 TYR A 40 9.337 2.831 4.898 1.00 0.00 H new ATOM 0 HD2 TYR A 40 11.361 1.465 1.405 1.00 0.00 H new ATOM 0 HE1 TYR A 40 11.409 3.885 5.687 1.00 0.00 H new ATOM 0 HE2 TYR A 40 13.435 2.512 2.196 1.00 0.00 H new ATOM 0 HH TYR A 40 13.852 4.691 3.951 1.00 0.00 H new ATOM 609 N GLU A 41 5.918 1.015 1.700 1.00 0.00 N ATOM 610 CA GLU A 41 4.963 0.532 0.710 1.00 0.00 C ATOM 611 C GLU A 41 3.941 1.612 0.367 1.00 0.00 C ATOM 612 O GLU A 41 3.030 1.888 1.145 1.00 0.00 O ATOM 613 CB GLU A 41 4.247 -0.718 1.226 1.00 0.00 C ATOM 614 CG GLU A 41 3.312 -1.348 0.208 1.00 0.00 C ATOM 615 CD GLU A 41 3.097 -2.829 0.451 1.00 0.00 C ATOM 616 OE1 GLU A 41 2.475 -3.179 1.476 1.00 0.00 O ATOM 617 OE2 GLU A 41 3.551 -3.639 -0.385 1.00 0.00 O ATOM 0 H GLU A 41 5.853 0.555 2.608 1.00 0.00 H new ATOM 0 HA GLU A 41 5.515 0.278 -0.195 1.00 0.00 H new ATOM 0 HB2 GLU A 41 4.992 -1.455 1.527 1.00 0.00 H new ATOM 0 HB3 GLU A 41 3.677 -0.458 2.118 1.00 0.00 H new ATOM 0 HG2 GLU A 41 2.350 -0.836 0.238 1.00 0.00 H new ATOM 0 HG3 GLU A 41 3.720 -1.203 -0.792 1.00 0.00 H new ATOM 624 N ASN A 42 4.102 2.220 -0.804 1.00 0.00 N ATOM 625 CA ASN A 42 3.195 3.271 -1.251 1.00 0.00 C ATOM 626 C ASN A 42 1.741 2.867 -1.024 1.00 0.00 C ATOM 627 O ASN A 42 1.349 1.719 -1.236 1.00 0.00 O ATOM 628 CB ASN A 42 3.425 3.577 -2.732 1.00 0.00 C ATOM 629 CG ASN A 42 2.857 4.923 -3.139 1.00 0.00 C ATOM 630 OD1 ASN A 42 1.550 4.968 -3.369 1.00 0.00 O flip ATOM 631 ND2 ASN A 42 3.585 5.910 -3.246 1.00 0.00 N flip ATOM 0 H ASN A 42 4.852 2.003 -1.460 1.00 0.00 H new ATOM 0 HA ASN A 42 3.401 4.167 -0.666 1.00 0.00 H new ATOM 0 HB2 ASN A 42 4.494 3.558 -2.942 1.00 0.00 H new ATOM 0 HB3 ASN A 42 2.967 2.794 -3.337 1.00 0.00 H new ATOM 0 HD21 ASN A 42 4.585 5.829 -3.059 1.00 0.00 H new ATOM 0 HD22 ASN A 42 3.189 6.809 -3.521 1.00 0.00 H new ATOM 638 N PRO A 43 0.921 3.833 -0.583 1.00 0.00 N ATOM 639 CA PRO A 43 -0.502 3.602 -0.318 1.00 0.00 C ATOM 640 C PRO A 43 -1.300 3.374 -1.598 1.00 0.00 C ATOM 641 O PRO A 43 -2.120 2.459 -1.675 1.00 0.00 O ATOM 642 CB PRO A 43 -0.950 4.896 0.367 1.00 0.00 C ATOM 643 CG PRO A 43 0.007 5.931 -0.116 1.00 0.00 C ATOM 644 CD PRO A 43 1.320 5.223 -0.309 1.00 0.00 C ATOM 0 HA PRO A 43 -0.665 2.707 0.282 1.00 0.00 H new ATOM 0 HB2 PRO A 43 -1.976 5.150 0.101 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -0.917 4.802 1.452 1.00 0.00 H new ATOM 0 HG2 PRO A 43 -0.338 6.376 -1.050 1.00 0.00 H new ATOM 0 HG3 PRO A 43 0.103 6.741 0.607 1.00 0.00 H new ATOM 0 HD2 PRO A 43 1.888 5.648 -1.136 1.00 0.00 H new ATOM 0 HD3 PRO A 43 1.949 5.293 0.579 1.00 0.00 H new ATOM 652 N VAL A 44 -1.054 4.210 -2.601 1.00 0.00 N ATOM 653 CA VAL A 44 -1.748 4.098 -3.878 1.00 0.00 C ATOM 654 C VAL A 44 -1.672 2.676 -4.422 1.00 0.00 C ATOM 655 O VAL A 44 -2.632 2.170 -5.004 1.00 0.00 O ATOM 656 CB VAL A 44 -1.162 5.068 -4.922 1.00 0.00 C ATOM 657 CG1 VAL A 44 -1.821 4.855 -6.277 1.00 0.00 C ATOM 658 CG2 VAL A 44 -1.324 6.508 -4.461 1.00 0.00 C ATOM 0 H VAL A 44 -0.379 4.973 -2.554 1.00 0.00 H new ATOM 0 HA VAL A 44 -2.791 4.359 -3.696 1.00 0.00 H new ATOM 0 HB VAL A 44 -0.097 4.862 -5.027 1.00 0.00 H new ATOM 0 HG11 VAL A 44 -1.395 5.549 -7.002 1.00 0.00 H new ATOM 0 HG12 VAL A 44 -1.648 3.831 -6.609 1.00 0.00 H new ATOM 0 HG13 VAL A 44 -2.893 5.032 -6.192 1.00 0.00 H new ATOM 0 HG21 VAL A 44 -0.905 7.179 -5.210 1.00 0.00 H new ATOM 0 HG22 VAL A 44 -2.383 6.730 -4.327 1.00 0.00 H new ATOM 0 HG23 VAL A 44 -0.801 6.648 -3.515 1.00 0.00 H new ATOM 668 N LEU A 45 -0.524 2.036 -4.229 1.00 0.00 N ATOM 669 CA LEU A 45 -0.321 0.670 -4.700 1.00 0.00 C ATOM 670 C LEU A 45 -1.137 -0.318 -3.871 1.00 0.00 C ATOM 671 O LEU A 45 -1.810 -1.192 -4.417 1.00 0.00 O ATOM 672 CB LEU A 45 1.162 0.302 -4.637 1.00 0.00 C ATOM 673 CG LEU A 45 2.123 1.272 -5.326 1.00 0.00 C ATOM 674 CD1 LEU A 45 3.563 0.948 -4.958 1.00 0.00 C ATOM 675 CD2 LEU A 45 1.934 1.228 -6.835 1.00 0.00 C ATOM 0 H LEU A 45 0.280 2.441 -3.750 1.00 0.00 H new ATOM 0 HA LEU A 45 -0.659 0.615 -5.735 1.00 0.00 H new ATOM 0 HB2 LEU A 45 1.451 0.218 -3.589 1.00 0.00 H new ATOM 0 HB3 LEU A 45 1.291 -0.684 -5.083 1.00 0.00 H new ATOM 0 HG LEU A 45 1.899 2.281 -4.981 1.00 0.00 H new ATOM 0 HD11 LEU A 45 4.233 1.648 -5.457 1.00 0.00 H new ATOM 0 HD12 LEU A 45 3.690 1.031 -3.879 1.00 0.00 H new ATOM 0 HD13 LEU A 45 3.799 -0.068 -5.274 1.00 0.00 H new ATOM 0 HD21 LEU A 45 2.626 1.924 -7.309 1.00 0.00 H new ATOM 0 HD22 LEU A 45 2.130 0.219 -7.197 1.00 0.00 H new ATOM 0 HD23 LEU A 45 0.910 1.509 -7.082 1.00 0.00 H new ATOM 687 N GLU A 46 -1.073 -0.171 -2.552 1.00 0.00 N ATOM 688 CA GLU A 46 -1.807 -1.049 -1.649 1.00 0.00 C ATOM 689 C GLU A 46 -3.303 -1.012 -1.950 1.00 0.00 C ATOM 690 O GLU A 46 -3.889 -2.013 -2.361 1.00 0.00 O ATOM 691 CB GLU A 46 -1.558 -0.646 -0.194 1.00 0.00 C ATOM 692 CG GLU A 46 -2.640 -1.119 0.762 1.00 0.00 C ATOM 693 CD GLU A 46 -2.111 -1.379 2.159 1.00 0.00 C ATOM 694 OE1 GLU A 46 -1.989 -0.409 2.937 1.00 0.00 O ATOM 695 OE2 GLU A 46 -1.818 -2.551 2.475 1.00 0.00 O ATOM 0 H GLU A 46 -0.520 0.548 -2.085 1.00 0.00 H new ATOM 0 HA GLU A 46 -1.448 -2.067 -1.803 1.00 0.00 H new ATOM 0 HB2 GLU A 46 -0.599 -1.051 0.127 1.00 0.00 H new ATOM 0 HB3 GLU A 46 -1.482 0.440 -0.134 1.00 0.00 H new ATOM 0 HG2 GLU A 46 -3.430 -0.369 0.810 1.00 0.00 H new ATOM 0 HG3 GLU A 46 -3.090 -2.032 0.372 1.00 0.00 H new ATOM 702 N ALA A 47 -3.913 0.150 -1.742 1.00 0.00 N ATOM 703 CA ALA A 47 -5.340 0.319 -1.992 1.00 0.00 C ATOM 704 C ALA A 47 -5.722 -0.212 -3.369 1.00 0.00 C ATOM 705 O ALA A 47 -6.625 -1.039 -3.498 1.00 0.00 O ATOM 706 CB ALA A 47 -5.728 1.785 -1.862 1.00 0.00 C ATOM 0 H ALA A 47 -3.442 0.988 -1.401 1.00 0.00 H new ATOM 0 HA ALA A 47 -5.886 -0.257 -1.245 1.00 0.00 H new ATOM 0 HB1 ALA A 47 -6.796 1.897 -2.051 1.00 0.00 H new ATOM 0 HB2 ALA A 47 -5.499 2.134 -0.855 1.00 0.00 H new ATOM 0 HB3 ALA A 47 -5.167 2.375 -2.587 1.00 0.00 H new ATOM 712 N LYS A 48 -5.031 0.269 -4.396 1.00 0.00 N ATOM 713 CA LYS A 48 -5.297 -0.157 -5.765 1.00 0.00 C ATOM 714 C LYS A 48 -4.998 -1.642 -5.941 1.00 0.00 C ATOM 715 O LYS A 48 -5.378 -2.248 -6.943 1.00 0.00 O ATOM 716 CB LYS A 48 -4.459 0.663 -6.749 1.00 0.00 C ATOM 717 CG LYS A 48 -3.100 0.052 -7.046 1.00 0.00 C ATOM 718 CD LYS A 48 -2.317 0.893 -8.041 1.00 0.00 C ATOM 719 CE LYS A 48 -2.889 0.772 -9.445 1.00 0.00 C ATOM 720 NZ LYS A 48 -2.262 -0.344 -10.205 1.00 0.00 N ATOM 0 H LYS A 48 -4.281 0.955 -4.306 1.00 0.00 H new ATOM 0 HA LYS A 48 -6.354 0.010 -5.971 1.00 0.00 H new ATOM 0 HB2 LYS A 48 -5.012 0.771 -7.682 1.00 0.00 H new ATOM 0 HB3 LYS A 48 -4.317 1.665 -6.345 1.00 0.00 H new ATOM 0 HG2 LYS A 48 -2.532 -0.042 -6.121 1.00 0.00 H new ATOM 0 HG3 LYS A 48 -3.231 -0.955 -7.443 1.00 0.00 H new ATOM 0 HD2 LYS A 48 -2.334 1.937 -7.729 1.00 0.00 H new ATOM 0 HD3 LYS A 48 -1.274 0.578 -8.044 1.00 0.00 H new ATOM 0 HE2 LYS A 48 -3.965 0.611 -9.386 1.00 0.00 H new ATOM 0 HE3 LYS A 48 -2.735 1.708 -9.982 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 -2.679 -0.393 -11.157 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 -1.238 -0.178 -10.284 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 -2.430 -1.241 -9.706 1.00 0.00 H new ATOM 734 N ARG A 49 -4.315 -2.224 -4.960 1.00 0.00 N ATOM 735 CA ARG A 49 -3.965 -3.638 -5.006 1.00 0.00 C ATOM 736 C ARG A 49 -5.012 -4.481 -4.284 1.00 0.00 C ATOM 737 O ARG A 49 -5.328 -5.594 -4.705 1.00 0.00 O ATOM 738 CB ARG A 49 -2.589 -3.866 -4.378 1.00 0.00 C ATOM 739 CG ARG A 49 -2.176 -5.328 -4.329 1.00 0.00 C ATOM 740 CD ARG A 49 -0.665 -5.478 -4.265 1.00 0.00 C ATOM 741 NE ARG A 49 -0.229 -6.811 -4.675 1.00 0.00 N ATOM 742 CZ ARG A 49 -0.395 -7.899 -3.932 1.00 0.00 C ATOM 743 NH1 ARG A 49 -0.984 -7.814 -2.747 1.00 0.00 N ATOM 744 NH2 ARG A 49 0.028 -9.076 -4.375 1.00 0.00 N ATOM 0 H ARG A 49 -3.993 -1.737 -4.123 1.00 0.00 H new ATOM 0 HA ARG A 49 -3.934 -3.945 -6.051 1.00 0.00 H new ATOM 0 HB2 ARG A 49 -1.844 -3.306 -4.943 1.00 0.00 H new ATOM 0 HB3 ARG A 49 -2.590 -3.463 -3.365 1.00 0.00 H new ATOM 0 HG2 ARG A 49 -2.627 -5.806 -3.459 1.00 0.00 H new ATOM 0 HG3 ARG A 49 -2.557 -5.845 -5.210 1.00 0.00 H new ATOM 0 HD2 ARG A 49 -0.199 -4.731 -4.907 1.00 0.00 H new ATOM 0 HD3 ARG A 49 -0.324 -5.282 -3.248 1.00 0.00 H new ATOM 0 HE ARG A 49 0.228 -6.911 -5.581 1.00 0.00 H new ATOM 0 HH11 ARG A 49 -1.311 -6.911 -2.404 1.00 0.00 H new ATOM 0 HH12 ARG A 49 -1.110 -8.652 -2.179 1.00 0.00 H new ATOM 0 HH21 ARG A 49 0.481 -9.145 -5.286 1.00 0.00 H new ATOM 0 HH22 ARG A 49 -0.100 -9.912 -3.804 1.00 0.00 H new ATOM 758 N LYS A 50 -5.546 -3.944 -3.192 1.00 0.00 N ATOM 759 CA LYS A 50 -6.558 -4.645 -2.411 1.00 0.00 C ATOM 760 C LYS A 50 -7.962 -4.263 -2.870 1.00 0.00 C ATOM 761 O LYS A 50 -8.954 -4.820 -2.399 1.00 0.00 O ATOM 762 CB LYS A 50 -6.393 -4.327 -0.923 1.00 0.00 C ATOM 763 CG LYS A 50 -6.467 -2.843 -0.606 1.00 0.00 C ATOM 764 CD LYS A 50 -6.190 -2.572 0.863 1.00 0.00 C ATOM 765 CE LYS A 50 -7.428 -2.802 1.716 1.00 0.00 C ATOM 766 NZ LYS A 50 -7.134 -2.663 3.169 1.00 0.00 N ATOM 0 H LYS A 50 -5.294 -3.025 -2.828 1.00 0.00 H new ATOM 0 HA LYS A 50 -6.423 -5.716 -2.566 1.00 0.00 H new ATOM 0 HB2 LYS A 50 -7.167 -4.849 -0.361 1.00 0.00 H new ATOM 0 HB3 LYS A 50 -5.434 -4.716 -0.581 1.00 0.00 H new ATOM 0 HG2 LYS A 50 -5.745 -2.303 -1.219 1.00 0.00 H new ATOM 0 HG3 LYS A 50 -7.455 -2.463 -0.867 1.00 0.00 H new ATOM 0 HD2 LYS A 50 -5.384 -3.220 1.208 1.00 0.00 H new ATOM 0 HD3 LYS A 50 -5.848 -1.544 0.986 1.00 0.00 H new ATOM 0 HE2 LYS A 50 -8.202 -2.089 1.432 1.00 0.00 H new ATOM 0 HE3 LYS A 50 -7.825 -3.798 1.519 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 -8.003 -2.827 3.716 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 -6.414 -3.360 3.446 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 -6.780 -1.704 3.361 1.00 0.00 H new