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 30 TYR OH : rot 165:sc= -3.98! USER MOD Set 1.2: A 42 ASN :FLIP amide:sc= -10.9! C(o=-15!,f=-15!) USER MOD Single : A 10 SER OG : rot -32:sc= 0.0046 USER MOD Single : A 20 LYS NZ :NH3+ 154:sc= 0 (180deg=-0.656) USER MOD Single : A 26 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 TYR OH : rot 180:sc= -0.34 USER MOD Single : A 33 HIS : no HE2:sc= 0 X(o=0,f=-0.44) USER MOD Single : A 35 ASN : amide:sc= 0 X(o=0,f=-0.29) USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 THR OG1 : rot 41:sc= 0.0139 USER MOD Single : A 39 GLN : amide:sc= 0 K(o=0,f=-0.51) USER MOD Single : A 40 TYR OH : rot -53:sc= 1.32 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 7.168 6.265 -5.892 1.00 0.00 N ATOM 98 CA SER A 10 6.896 7.677 -5.649 1.00 0.00 C ATOM 99 C SER A 10 5.449 7.885 -5.213 1.00 0.00 C ATOM 100 O SER A 10 4.683 6.929 -5.093 1.00 0.00 O ATOM 101 CB SER A 10 7.183 8.497 -6.908 1.00 0.00 C ATOM 102 OG SER A 10 6.264 8.186 -7.941 1.00 0.00 O ATOM 0 HA SER A 10 7.551 8.014 -4.846 1.00 0.00 H new ATOM 0 HB2 SER A 10 7.126 9.560 -6.674 1.00 0.00 H new ATOM 0 HB3 SER A 10 8.199 8.300 -7.250 1.00 0.00 H new ATOM 0 HG SER A 10 6.000 7.245 -7.872 1.00 0.00 H new ATOM 108 N GLU A 11 5.083 9.141 -4.977 1.00 0.00 N ATOM 109 CA GLU A 11 3.728 9.474 -4.553 1.00 0.00 C ATOM 110 C GLU A 11 2.698 8.670 -5.341 1.00 0.00 C ATOM 111 O GLU A 11 1.786 8.075 -4.766 1.00 0.00 O ATOM 112 CB GLU A 11 3.468 10.971 -4.732 1.00 0.00 C ATOM 113 CG GLU A 11 3.927 11.513 -6.075 1.00 0.00 C ATOM 114 CD GLU A 11 3.981 13.028 -6.105 1.00 0.00 C ATOM 115 OE1 GLU A 11 2.933 13.664 -5.867 1.00 0.00 O ATOM 116 OE2 GLU A 11 5.072 13.577 -6.368 1.00 0.00 O ATOM 0 H GLU A 11 5.705 9.944 -5.072 1.00 0.00 H new ATOM 0 HA GLU A 11 3.632 9.219 -3.498 1.00 0.00 H new ATOM 0 HB2 GLU A 11 2.401 11.162 -4.618 1.00 0.00 H new ATOM 0 HB3 GLU A 11 3.976 11.517 -3.937 1.00 0.00 H new ATOM 0 HG2 GLU A 11 4.915 11.113 -6.306 1.00 0.00 H new ATOM 0 HG3 GLU A 11 3.251 11.162 -6.855 1.00 0.00 H new ATOM 123 N LEU A 12 2.850 8.658 -6.661 1.00 0.00 N ATOM 124 CA LEU A 12 1.933 7.928 -7.529 1.00 0.00 C ATOM 125 C LEU A 12 0.515 8.476 -7.408 1.00 0.00 C ATOM 126 O LEU A 12 -0.453 7.717 -7.366 1.00 0.00 O ATOM 127 CB LEU A 12 1.947 6.438 -7.182 1.00 0.00 C ATOM 128 CG LEU A 12 3.236 5.684 -7.511 1.00 0.00 C ATOM 129 CD1 LEU A 12 3.438 4.526 -6.547 1.00 0.00 C ATOM 130 CD2 LEU A 12 3.210 5.185 -8.948 1.00 0.00 C ATOM 0 H LEU A 12 3.599 9.145 -7.153 1.00 0.00 H new ATOM 0 HA LEU A 12 2.266 8.058 -8.559 1.00 0.00 H new ATOM 0 HB2 LEU A 12 1.750 6.332 -6.115 1.00 0.00 H new ATOM 0 HB3 LEU A 12 1.123 5.955 -7.708 1.00 0.00 H new ATOM 0 HG LEU A 12 4.074 6.372 -7.401 1.00 0.00 H new ATOM 0 HD11 LEU A 12 4.360 4.001 -6.797 1.00 0.00 H new ATOM 0 HD12 LEU A 12 3.502 4.908 -5.528 1.00 0.00 H new ATOM 0 HD13 LEU A 12 2.597 3.837 -6.624 1.00 0.00 H new ATOM 0 HD21 LEU A 12 4.135 4.651 -9.164 1.00 0.00 H new ATOM 0 HD22 LEU A 12 2.363 4.513 -9.085 1.00 0.00 H new ATOM 0 HD23 LEU A 12 3.114 6.033 -9.626 1.00 0.00 H new ATOM 142 N GLU A 13 0.400 9.799 -7.355 1.00 0.00 N ATOM 143 CA GLU A 13 -0.900 10.449 -7.241 1.00 0.00 C ATOM 144 C GLU A 13 -1.581 10.077 -5.927 1.00 0.00 C ATOM 145 O GLU A 13 -2.719 9.605 -5.915 1.00 0.00 O ATOM 146 CB GLU A 13 -1.795 10.059 -8.419 1.00 0.00 C ATOM 147 CG GLU A 13 -1.650 10.975 -9.623 1.00 0.00 C ATOM 148 CD GLU A 13 -2.486 10.523 -10.804 1.00 0.00 C ATOM 149 OE1 GLU A 13 -2.137 9.493 -11.419 1.00 0.00 O ATOM 150 OE2 GLU A 13 -3.489 11.199 -11.115 1.00 0.00 O ATOM 0 H GLU A 13 1.191 10.442 -7.389 1.00 0.00 H new ATOM 0 HA GLU A 13 -0.741 11.527 -7.256 1.00 0.00 H new ATOM 0 HB2 GLU A 13 -1.561 9.038 -8.720 1.00 0.00 H new ATOM 0 HB3 GLU A 13 -2.835 10.065 -8.092 1.00 0.00 H new ATOM 0 HG2 GLU A 13 -1.942 11.987 -9.342 1.00 0.00 H new ATOM 0 HG3 GLU A 13 -0.602 11.016 -9.919 1.00 0.00 H new ATOM 157 N LEU A 14 -0.876 10.291 -4.821 1.00 0.00 N ATOM 158 CA LEU A 14 -1.410 9.977 -3.500 1.00 0.00 C ATOM 159 C LEU A 14 -2.794 10.592 -3.313 1.00 0.00 C ATOM 160 O LEU A 14 -3.135 11.610 -3.915 1.00 0.00 O ATOM 161 CB LEU A 14 -0.463 10.485 -2.412 1.00 0.00 C ATOM 162 CG LEU A 14 0.978 9.979 -2.487 1.00 0.00 C ATOM 163 CD1 LEU A 14 1.939 11.019 -1.932 1.00 0.00 C ATOM 164 CD2 LEU A 14 1.121 8.664 -1.735 1.00 0.00 C ATOM 0 H LEU A 14 0.067 10.681 -4.813 1.00 0.00 H new ATOM 0 HA LEU A 14 -1.499 8.894 -3.419 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -0.447 11.574 -2.452 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -0.874 10.207 -1.442 1.00 0.00 H new ATOM 0 HG LEU A 14 1.228 9.806 -3.534 1.00 0.00 H new ATOM 0 HD11 LEU A 14 2.960 10.641 -1.994 1.00 0.00 H new ATOM 0 HD12 LEU A 14 1.856 11.937 -2.513 1.00 0.00 H new ATOM 0 HD13 LEU A 14 1.691 11.225 -0.891 1.00 0.00 H new ATOM 0 HD21 LEU A 14 2.153 8.319 -1.799 1.00 0.00 H new ATOM 0 HD22 LEU A 14 0.852 8.812 -0.689 1.00 0.00 H new ATOM 0 HD23 LEU A 14 0.461 7.918 -2.178 1.00 0.00 H new ATOM 176 N PRO A 15 -3.611 9.960 -2.457 1.00 0.00 N ATOM 177 CA PRO A 15 -4.969 10.429 -2.168 1.00 0.00 C ATOM 178 C PRO A 15 -4.978 11.728 -1.371 1.00 0.00 C ATOM 179 O PRO A 15 -4.967 12.818 -1.942 1.00 0.00 O ATOM 180 CB PRO A 15 -5.569 9.289 -1.339 1.00 0.00 C ATOM 181 CG PRO A 15 -4.395 8.618 -0.713 1.00 0.00 C ATOM 182 CD PRO A 15 -3.270 8.741 -1.704 1.00 0.00 C ATOM 0 HA PRO A 15 -5.525 10.652 -3.079 1.00 0.00 H new ATOM 0 HB2 PRO A 15 -6.257 9.668 -0.584 1.00 0.00 H new ATOM 0 HB3 PRO A 15 -6.133 8.598 -1.966 1.00 0.00 H new ATOM 0 HG2 PRO A 15 -4.134 9.091 0.234 1.00 0.00 H new ATOM 0 HG3 PRO A 15 -4.613 7.572 -0.498 1.00 0.00 H new ATOM 0 HD2 PRO A 15 -2.304 8.833 -1.207 1.00 0.00 H new ATOM 0 HD3 PRO A 15 -3.211 7.869 -2.356 1.00 0.00 H new ATOM 190 N ALA A 16 -4.995 11.605 -0.047 1.00 0.00 N ATOM 191 CA ALA A 16 -5.002 12.771 0.828 1.00 0.00 C ATOM 192 C ALA A 16 -4.236 12.493 2.117 1.00 0.00 C ATOM 193 O ALA A 16 -4.400 11.442 2.734 1.00 0.00 O ATOM 194 CB ALA A 16 -6.432 13.188 1.141 1.00 0.00 C ATOM 0 H ALA A 16 -5.004 10.710 0.442 1.00 0.00 H new ATOM 0 HA ALA A 16 -4.503 13.588 0.308 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -6.422 14.060 1.795 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -6.950 13.436 0.214 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -6.950 12.368 1.638 1.00 0.00 H new ATOM 200 N GLY A 17 -3.398 13.444 2.519 1.00 0.00 N ATOM 201 CA GLY A 17 -2.619 13.282 3.732 1.00 0.00 C ATOM 202 C GLY A 17 -1.341 12.501 3.500 1.00 0.00 C ATOM 203 O GLY A 17 -0.867 11.795 4.391 1.00 0.00 O ATOM 0 H GLY A 17 -3.245 14.324 2.026 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -2.373 14.264 4.136 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -3.222 12.771 4.482 1.00 0.00 H new ATOM 207 N TRP A 18 -0.783 12.625 2.301 1.00 0.00 N ATOM 208 CA TRP A 18 0.447 11.922 1.955 1.00 0.00 C ATOM 209 C TRP A 18 1.527 12.903 1.510 1.00 0.00 C ATOM 210 O TRP A 18 1.260 13.828 0.745 1.00 0.00 O ATOM 211 CB TRP A 18 0.181 10.901 0.848 1.00 0.00 C ATOM 212 CG TRP A 18 -0.683 9.759 1.289 1.00 0.00 C ATOM 213 CD1 TRP A 18 -2.032 9.638 1.117 1.00 0.00 C ATOM 214 CD2 TRP A 18 -0.257 8.577 1.976 1.00 0.00 C ATOM 215 NE1 TRP A 18 -2.471 8.453 1.656 1.00 0.00 N ATOM 216 CE2 TRP A 18 -1.401 7.783 2.188 1.00 0.00 C ATOM 217 CE3 TRP A 18 0.980 8.111 2.430 1.00 0.00 C ATOM 218 CZ2 TRP A 18 -1.343 6.552 2.836 1.00 0.00 C ATOM 219 CZ3 TRP A 18 1.036 6.890 3.073 1.00 0.00 C ATOM 220 CH2 TRP A 18 -0.119 6.121 3.271 1.00 0.00 C ATOM 0 H TRP A 18 -1.162 13.205 1.553 1.00 0.00 H new ATOM 0 HA TRP A 18 0.800 11.399 2.844 1.00 0.00 H new ATOM 0 HB2 TRP A 18 -0.295 11.404 0.006 1.00 0.00 H new ATOM 0 HB3 TRP A 18 1.133 10.510 0.488 1.00 0.00 H new ATOM 0 HD1 TRP A 18 -2.662 10.367 0.629 1.00 0.00 H new ATOM 0 HE1 TRP A 18 -3.437 8.125 1.660 1.00 0.00 H new ATOM 0 HE3 TRP A 18 1.876 8.695 2.281 1.00 0.00 H new ATOM 0 HZ2 TRP A 18 -2.232 5.958 2.990 1.00 0.00 H new ATOM 0 HZ3 TRP A 18 1.986 6.521 3.430 1.00 0.00 H new ATOM 0 HH2 TRP A 18 -0.042 5.170 3.777 1.00 0.00 H new ATOM 231 N GLU A 19 2.747 12.693 1.995 1.00 0.00 N ATOM 232 CA GLU A 19 3.866 13.560 1.647 1.00 0.00 C ATOM 233 C GLU A 19 5.132 12.744 1.404 1.00 0.00 C ATOM 234 O GLU A 19 5.595 12.016 2.284 1.00 0.00 O ATOM 235 CB GLU A 19 4.112 14.584 2.757 1.00 0.00 C ATOM 236 CG GLU A 19 5.024 15.726 2.341 1.00 0.00 C ATOM 237 CD GLU A 19 5.068 16.841 3.368 1.00 0.00 C ATOM 238 OE1 GLU A 19 5.896 16.757 4.299 1.00 0.00 O ATOM 239 OE2 GLU A 19 4.275 17.797 3.240 1.00 0.00 O ATOM 0 H GLU A 19 2.985 11.931 2.629 1.00 0.00 H new ATOM 0 HA GLU A 19 3.611 14.086 0.727 1.00 0.00 H new ATOM 0 HB2 GLU A 19 3.155 14.994 3.080 1.00 0.00 H new ATOM 0 HB3 GLU A 19 4.548 14.077 3.617 1.00 0.00 H new ATOM 0 HG2 GLU A 19 6.032 15.342 2.183 1.00 0.00 H new ATOM 0 HG3 GLU A 19 4.684 16.129 1.387 1.00 0.00 H new ATOM 246 N LYS A 20 5.689 12.868 0.204 1.00 0.00 N ATOM 247 CA LYS A 20 6.901 12.144 -0.157 1.00 0.00 C ATOM 248 C LYS A 20 8.135 12.819 0.434 1.00 0.00 C ATOM 249 O LYS A 20 8.494 13.929 0.041 1.00 0.00 O ATOM 250 CB LYS A 20 7.035 12.057 -1.679 1.00 0.00 C ATOM 251 CG LYS A 20 8.293 11.342 -2.140 1.00 0.00 C ATOM 252 CD LYS A 20 8.284 11.108 -3.641 1.00 0.00 C ATOM 253 CE LYS A 20 9.670 10.759 -4.159 1.00 0.00 C ATOM 254 NZ LYS A 20 9.650 10.408 -5.607 1.00 0.00 N ATOM 0 H LYS A 20 5.319 13.465 -0.536 1.00 0.00 H new ATOM 0 HA LYS A 20 6.827 11.137 0.253 1.00 0.00 H new ATOM 0 HB2 LYS A 20 6.165 11.540 -2.083 1.00 0.00 H new ATOM 0 HB3 LYS A 20 7.028 13.065 -2.094 1.00 0.00 H new ATOM 0 HG2 LYS A 20 9.168 11.932 -1.868 1.00 0.00 H new ATOM 0 HG3 LYS A 20 8.380 10.387 -1.623 1.00 0.00 H new ATOM 0 HD2 LYS A 20 7.591 10.301 -3.880 1.00 0.00 H new ATOM 0 HD3 LYS A 20 7.920 12.002 -4.147 1.00 0.00 H new ATOM 0 HE2 LYS A 20 10.340 11.603 -3.999 1.00 0.00 H new ATOM 0 HE3 LYS A 20 10.071 9.921 -3.588 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 10.582 10.604 -6.025 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 9.427 9.398 -5.716 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 8.927 10.977 -6.092 1.00 0.00 H new ATOM 268 N ILE A 21 8.779 12.142 1.378 1.00 0.00 N ATOM 269 CA ILE A 21 9.974 12.676 2.021 1.00 0.00 C ATOM 270 C ILE A 21 11.213 11.879 1.626 1.00 0.00 C ATOM 271 O ILE A 21 11.324 10.694 1.935 1.00 0.00 O ATOM 272 CB ILE A 21 9.839 12.669 3.555 1.00 0.00 C ATOM 273 CG1 ILE A 21 8.909 13.794 4.012 1.00 0.00 C ATOM 274 CG2 ILE A 21 11.207 12.807 4.207 1.00 0.00 C ATOM 275 CD1 ILE A 21 7.441 13.480 3.822 1.00 0.00 C ATOM 0 H ILE A 21 8.494 11.223 1.715 1.00 0.00 H new ATOM 0 HA ILE A 21 10.083 13.705 1.680 1.00 0.00 H new ATOM 0 HB ILE A 21 9.405 11.718 3.863 1.00 0.00 H new ATOM 0 HG12 ILE A 21 9.094 14.002 5.066 1.00 0.00 H new ATOM 0 HG13 ILE A 21 9.152 14.702 3.460 1.00 0.00 H new ATOM 0 HG21 ILE A 21 11.096 12.800 5.291 1.00 0.00 H new ATOM 0 HG22 ILE A 21 11.841 11.974 3.902 1.00 0.00 H new ATOM 0 HG23 ILE A 21 11.666 13.745 3.895 1.00 0.00 H new ATOM 0 HD11 ILE A 21 6.841 14.322 4.168 1.00 0.00 H new ATOM 0 HD12 ILE A 21 7.241 13.301 2.766 1.00 0.00 H new ATOM 0 HD13 ILE A 21 7.182 12.590 4.396 1.00 0.00 H new ATOM 287 N GLU A 22 12.142 12.541 0.944 1.00 0.00 N ATOM 288 CA GLU A 22 13.375 11.893 0.509 1.00 0.00 C ATOM 289 C GLU A 22 14.517 12.193 1.475 1.00 0.00 C ATOM 290 O GLU A 22 14.897 13.349 1.665 1.00 0.00 O ATOM 291 CB GLU A 22 13.749 12.356 -0.901 1.00 0.00 C ATOM 292 CG GLU A 22 12.593 12.305 -1.886 1.00 0.00 C ATOM 293 CD GLU A 22 11.805 13.600 -1.927 1.00 0.00 C ATOM 294 OE1 GLU A 22 12.368 14.650 -1.555 1.00 0.00 O ATOM 295 OE2 GLU A 22 10.624 13.562 -2.332 1.00 0.00 O ATOM 0 H GLU A 22 12.065 13.523 0.681 1.00 0.00 H new ATOM 0 HA GLU A 22 13.206 10.816 0.498 1.00 0.00 H new ATOM 0 HB2 GLU A 22 14.127 13.377 -0.850 1.00 0.00 H new ATOM 0 HB3 GLU A 22 14.562 11.733 -1.275 1.00 0.00 H new ATOM 0 HG2 GLU A 22 12.978 12.087 -2.882 1.00 0.00 H new ATOM 0 HG3 GLU A 22 11.926 11.486 -1.616 1.00 0.00 H new ATOM 302 N ASP A 23 15.061 11.145 2.082 1.00 0.00 N ATOM 303 CA ASP A 23 16.160 11.294 3.029 1.00 0.00 C ATOM 304 C ASP A 23 17.374 10.485 2.583 1.00 0.00 C ATOM 305 O ASP A 23 17.253 9.407 2.001 1.00 0.00 O ATOM 306 CB ASP A 23 15.723 10.852 4.426 1.00 0.00 C ATOM 307 CG ASP A 23 15.147 11.994 5.241 1.00 0.00 C ATOM 308 OD1 ASP A 23 14.006 12.412 4.953 1.00 0.00 O ATOM 309 OD2 ASP A 23 15.839 12.471 6.165 1.00 0.00 O ATOM 0 H ASP A 23 14.759 10.182 1.935 1.00 0.00 H new ATOM 0 HA ASP A 23 16.438 12.347 3.061 1.00 0.00 H new ATOM 0 HB2 ASP A 23 14.978 10.061 4.337 1.00 0.00 H new ATOM 0 HB3 ASP A 23 16.577 10.428 4.954 1.00 0.00 H new ATOM 314 N PRO A 24 18.574 11.017 2.861 1.00 0.00 N ATOM 315 CA PRO A 24 19.834 10.361 2.497 1.00 0.00 C ATOM 316 C PRO A 24 20.091 9.103 3.319 1.00 0.00 C ATOM 317 O PRO A 24 20.701 8.148 2.838 1.00 0.00 O ATOM 318 CB PRO A 24 20.890 11.426 2.803 1.00 0.00 C ATOM 319 CG PRO A 24 20.268 12.286 3.849 1.00 0.00 C ATOM 320 CD PRO A 24 18.794 12.298 3.552 1.00 0.00 C ATOM 0 HA PRO A 24 19.835 10.027 1.459 1.00 0.00 H new ATOM 0 HB2 PRO A 24 21.816 10.975 3.160 1.00 0.00 H new ATOM 0 HB3 PRO A 24 21.140 12.003 1.913 1.00 0.00 H new ATOM 0 HG2 PRO A 24 20.462 11.890 4.846 1.00 0.00 H new ATOM 0 HG3 PRO A 24 20.680 13.295 3.821 1.00 0.00 H new ATOM 0 HD2 PRO A 24 18.201 12.370 4.464 1.00 0.00 H new ATOM 0 HD3 PRO A 24 18.518 13.145 2.925 1.00 0.00 H new ATOM 328 N VAL A 25 19.623 9.109 4.564 1.00 0.00 N ATOM 329 CA VAL A 25 19.802 7.968 5.453 1.00 0.00 C ATOM 330 C VAL A 25 18.505 7.180 5.603 1.00 0.00 C ATOM 331 O VAL A 25 18.501 5.951 5.529 1.00 0.00 O ATOM 332 CB VAL A 25 20.284 8.412 6.847 1.00 0.00 C ATOM 333 CG1 VAL A 25 20.566 7.203 7.725 1.00 0.00 C ATOM 334 CG2 VAL A 25 21.518 9.294 6.727 1.00 0.00 C ATOM 0 H VAL A 25 19.117 9.892 4.979 1.00 0.00 H new ATOM 0 HA VAL A 25 20.562 7.330 5.001 1.00 0.00 H new ATOM 0 HB VAL A 25 19.492 8.995 7.318 1.00 0.00 H new ATOM 0 HG11 VAL A 25 20.905 7.537 8.706 1.00 0.00 H new ATOM 0 HG12 VAL A 25 19.655 6.614 7.837 1.00 0.00 H new ATOM 0 HG13 VAL A 25 21.340 6.590 7.263 1.00 0.00 H new ATOM 0 HG21 VAL A 25 21.845 9.599 7.721 1.00 0.00 H new ATOM 0 HG22 VAL A 25 22.317 8.737 6.237 1.00 0.00 H new ATOM 0 HG23 VAL A 25 21.277 10.178 6.137 1.00 0.00 H new ATOM 344 N TYR A 26 17.406 7.895 5.814 1.00 0.00 N ATOM 345 CA TYR A 26 16.102 7.263 5.976 1.00 0.00 C ATOM 346 C TYR A 26 15.534 6.831 4.628 1.00 0.00 C ATOM 347 O TYR A 26 14.774 5.868 4.541 1.00 0.00 O ATOM 348 CB TYR A 26 15.131 8.220 6.668 1.00 0.00 C ATOM 349 CG TYR A 26 15.583 8.652 8.045 1.00 0.00 C ATOM 350 CD1 TYR A 26 16.595 9.591 8.203 1.00 0.00 C ATOM 351 CD2 TYR A 26 14.997 8.120 9.188 1.00 0.00 C ATOM 352 CE1 TYR A 26 17.011 9.987 9.459 1.00 0.00 C ATOM 353 CE2 TYR A 26 15.407 8.512 10.448 1.00 0.00 C ATOM 354 CZ TYR A 26 16.414 9.445 10.579 1.00 0.00 C ATOM 355 OH TYR A 26 16.826 9.838 11.831 1.00 0.00 O ATOM 0 H TYR A 26 17.392 8.913 5.877 1.00 0.00 H new ATOM 0 HA TYR A 26 16.231 6.376 6.596 1.00 0.00 H new ATOM 0 HB2 TYR A 26 14.999 9.104 6.044 1.00 0.00 H new ATOM 0 HB3 TYR A 26 14.156 7.739 6.749 1.00 0.00 H new ATOM 0 HD1 TYR A 26 17.064 10.018 7.329 1.00 0.00 H new ATOM 0 HD2 TYR A 26 14.209 7.389 9.090 1.00 0.00 H new ATOM 0 HE1 TYR A 26 17.800 10.717 9.564 1.00 0.00 H new ATOM 0 HE2 TYR A 26 14.941 8.090 11.326 1.00 0.00 H new ATOM 0 HH TYR A 26 16.304 9.363 12.511 1.00 0.00 H new ATOM 365 N GLY A 27 15.911 7.552 3.576 1.00 0.00 N ATOM 366 CA GLY A 27 15.431 7.229 2.245 1.00 0.00 C ATOM 367 C GLY A 27 14.101 7.887 1.932 1.00 0.00 C ATOM 368 O GLY A 27 13.621 8.724 2.697 1.00 0.00 O ATOM 0 H GLY A 27 16.540 8.354 3.622 1.00 0.00 H new ATOM 0 HA2 GLY A 27 16.171 7.544 1.509 1.00 0.00 H new ATOM 0 HA3 GLY A 27 15.329 6.148 2.151 1.00 0.00 H new ATOM 372 N ILE A 28 13.507 7.509 0.806 1.00 0.00 N ATOM 373 CA ILE A 28 12.225 8.068 0.395 1.00 0.00 C ATOM 374 C ILE A 28 11.066 7.339 1.066 1.00 0.00 C ATOM 375 O ILE A 28 10.875 6.139 0.867 1.00 0.00 O ATOM 376 CB ILE A 28 12.044 7.998 -1.133 1.00 0.00 C ATOM 377 CG1 ILE A 28 13.156 8.780 -1.836 1.00 0.00 C ATOM 378 CG2 ILE A 28 10.678 8.537 -1.530 1.00 0.00 C ATOM 379 CD1 ILE A 28 13.160 8.605 -3.339 1.00 0.00 C ATOM 0 H ILE A 28 13.892 6.818 0.162 1.00 0.00 H new ATOM 0 HA ILE A 28 12.223 9.113 0.706 1.00 0.00 H new ATOM 0 HB ILE A 28 12.106 6.955 -1.444 1.00 0.00 H new ATOM 0 HG12 ILE A 28 13.048 9.839 -1.602 1.00 0.00 H new ATOM 0 HG13 ILE A 28 14.120 8.462 -1.439 1.00 0.00 H new ATOM 0 HG21 ILE A 28 10.565 8.481 -2.613 1.00 0.00 H new ATOM 0 HG22 ILE A 28 9.899 7.942 -1.053 1.00 0.00 H new ATOM 0 HG23 ILE A 28 10.589 9.575 -1.209 1.00 0.00 H new ATOM 0 HD11 ILE A 28 13.974 9.187 -3.771 1.00 0.00 H new ATOM 0 HD12 ILE A 28 13.298 7.552 -3.582 1.00 0.00 H new ATOM 0 HD13 ILE A 28 12.210 8.950 -3.748 1.00 0.00 H new ATOM 391 N TYR A 29 10.294 8.072 1.861 1.00 0.00 N ATOM 392 CA TYR A 29 9.154 7.495 2.563 1.00 0.00 C ATOM 393 C TYR A 29 7.991 8.482 2.616 1.00 0.00 C ATOM 394 O TYR A 29 8.193 9.696 2.634 1.00 0.00 O ATOM 395 CB TYR A 29 9.555 7.085 3.981 1.00 0.00 C ATOM 396 CG TYR A 29 10.024 8.241 4.835 1.00 0.00 C ATOM 397 CD1 TYR A 29 11.355 8.640 4.830 1.00 0.00 C ATOM 398 CD2 TYR A 29 9.136 8.934 5.649 1.00 0.00 C ATOM 399 CE1 TYR A 29 11.788 9.695 5.610 1.00 0.00 C ATOM 400 CE2 TYR A 29 9.560 9.992 6.431 1.00 0.00 C ATOM 401 CZ TYR A 29 10.887 10.368 6.408 1.00 0.00 C ATOM 402 OH TYR A 29 11.313 11.419 7.186 1.00 0.00 O ATOM 0 H TYR A 29 10.437 9.067 2.035 1.00 0.00 H new ATOM 0 HA TYR A 29 8.832 6.610 2.014 1.00 0.00 H new ATOM 0 HB2 TYR A 29 8.704 6.607 4.467 1.00 0.00 H new ATOM 0 HB3 TYR A 29 10.349 6.340 3.924 1.00 0.00 H new ATOM 0 HD1 TYR A 29 12.063 8.116 4.205 1.00 0.00 H new ATOM 0 HD2 TYR A 29 8.097 8.641 5.671 1.00 0.00 H new ATOM 0 HE1 TYR A 29 12.827 9.991 5.595 1.00 0.00 H new ATOM 0 HE2 TYR A 29 8.856 10.521 7.056 1.00 0.00 H new ATOM 0 HH TYR A 29 10.554 11.784 7.687 1.00 0.00 H new ATOM 412 N TYR A 30 6.774 7.951 2.642 1.00 0.00 N ATOM 413 CA TYR A 30 5.578 8.783 2.691 1.00 0.00 C ATOM 414 C TYR A 30 5.048 8.891 4.118 1.00 0.00 C ATOM 415 O TYR A 30 4.820 7.882 4.786 1.00 0.00 O ATOM 416 CB TYR A 30 4.495 8.211 1.775 1.00 0.00 C ATOM 417 CG TYR A 30 5.019 7.748 0.434 1.00 0.00 C ATOM 418 CD1 TYR A 30 5.495 8.659 -0.500 1.00 0.00 C ATOM 419 CD2 TYR A 30 5.038 6.398 0.103 1.00 0.00 C ATOM 420 CE1 TYR A 30 5.974 8.240 -1.726 1.00 0.00 C ATOM 421 CE2 TYR A 30 5.516 5.970 -1.121 1.00 0.00 C ATOM 422 CZ TYR A 30 5.982 6.895 -2.032 1.00 0.00 C ATOM 423 OH TYR A 30 6.460 6.473 -3.252 1.00 0.00 O ATOM 0 H TYR A 30 6.590 6.948 2.630 1.00 0.00 H new ATOM 0 HA TYR A 30 5.846 9.781 2.345 1.00 0.00 H new ATOM 0 HB2 TYR A 30 4.013 7.372 2.277 1.00 0.00 H new ATOM 0 HB3 TYR A 30 3.729 8.970 1.614 1.00 0.00 H new ATOM 0 HD1 TYR A 30 5.491 9.713 -0.264 1.00 0.00 H new ATOM 0 HD2 TYR A 30 4.673 5.672 0.814 1.00 0.00 H new ATOM 0 HE1 TYR A 30 6.340 8.962 -2.441 1.00 0.00 H new ATOM 0 HE2 TYR A 30 5.525 4.917 -1.363 1.00 0.00 H new ATOM 0 HH TYR A 30 6.621 5.507 -3.224 1.00 0.00 H new ATOM 433 N VAL A 31 4.854 10.123 4.578 1.00 0.00 N ATOM 434 CA VAL A 31 4.349 10.365 5.925 1.00 0.00 C ATOM 435 C VAL A 31 2.868 10.724 5.900 1.00 0.00 C ATOM 436 O VAL A 31 2.416 11.481 5.040 1.00 0.00 O ATOM 437 CB VAL A 31 5.129 11.495 6.621 1.00 0.00 C ATOM 438 CG1 VAL A 31 4.630 12.854 6.154 1.00 0.00 C ATOM 439 CG2 VAL A 31 5.015 11.367 8.133 1.00 0.00 C ATOM 0 H VAL A 31 5.039 10.969 4.038 1.00 0.00 H new ATOM 0 HA VAL A 31 4.486 9.440 6.486 1.00 0.00 H new ATOM 0 HB VAL A 31 6.181 11.408 6.350 1.00 0.00 H new ATOM 0 HG11 VAL A 31 5.193 13.641 6.657 1.00 0.00 H new ATOM 0 HG12 VAL A 31 4.767 12.941 5.076 1.00 0.00 H new ATOM 0 HG13 VAL A 31 3.572 12.955 6.394 1.00 0.00 H new ATOM 0 HG21 VAL A 31 5.572 12.174 8.609 1.00 0.00 H new ATOM 0 HG22 VAL A 31 3.967 11.428 8.425 1.00 0.00 H new ATOM 0 HG23 VAL A 31 5.424 10.407 8.449 1.00 0.00 H new ATOM 449 N ASP A 32 2.116 10.176 6.848 1.00 0.00 N ATOM 450 CA ASP A 32 0.684 10.440 6.937 1.00 0.00 C ATOM 451 C ASP A 32 0.390 11.490 8.004 1.00 0.00 C ATOM 452 O ASP A 32 0.458 11.208 9.201 1.00 0.00 O ATOM 453 CB ASP A 32 -0.076 9.150 7.249 1.00 0.00 C ATOM 454 CG ASP A 32 0.323 8.008 6.335 1.00 0.00 C ATOM 455 OD1 ASP A 32 1.468 7.525 6.454 1.00 0.00 O ATOM 456 OD2 ASP A 32 -0.511 7.598 5.500 1.00 0.00 O ATOM 0 H ASP A 32 2.474 9.546 7.566 1.00 0.00 H new ATOM 0 HA ASP A 32 0.350 10.825 5.973 1.00 0.00 H new ATOM 0 HB2 ASP A 32 0.109 8.864 8.285 1.00 0.00 H new ATOM 0 HB3 ASP A 32 -1.147 9.330 7.154 1.00 0.00 H new ATOM 461 N HIS A 33 0.065 12.700 7.563 1.00 0.00 N ATOM 462 CA HIS A 33 -0.239 13.792 8.481 1.00 0.00 C ATOM 463 C HIS A 33 -1.546 13.530 9.224 1.00 0.00 C ATOM 464 O HIS A 33 -1.941 14.304 10.096 1.00 0.00 O ATOM 465 CB HIS A 33 -0.329 15.116 7.720 1.00 0.00 C ATOM 466 CG HIS A 33 0.979 15.565 7.144 1.00 0.00 C ATOM 467 ND1 HIS A 33 1.995 16.098 7.908 1.00 0.00 N ATOM 468 CD2 HIS A 33 1.434 15.555 5.869 1.00 0.00 C ATOM 469 CE1 HIS A 33 3.018 16.399 7.128 1.00 0.00 C ATOM 470 NE2 HIS A 33 2.703 16.079 5.886 1.00 0.00 N ATOM 0 H HIS A 33 0.005 12.950 6.576 1.00 0.00 H new ATOM 0 HA HIS A 33 0.568 13.855 9.211 1.00 0.00 H new ATOM 0 HB2 HIS A 33 -1.056 15.014 6.914 1.00 0.00 H new ATOM 0 HB3 HIS A 33 -0.705 15.887 8.392 1.00 0.00 H new ATOM 0 HD1 HIS A 33 1.962 16.238 8.918 1.00 0.00 H new ATOM 0 HD2 HIS A 33 0.899 15.201 5.000 1.00 0.00 H new ATOM 0 HE1 HIS A 33 3.953 16.833 7.451 1.00 0.00 H new ATOM 478 N ILE A 34 -2.211 12.435 8.872 1.00 0.00 N ATOM 479 CA ILE A 34 -3.472 12.071 9.506 1.00 0.00 C ATOM 480 C ILE A 34 -3.353 10.743 10.246 1.00 0.00 C ATOM 481 O ILE A 34 -3.759 10.625 11.401 1.00 0.00 O ATOM 482 CB ILE A 34 -4.612 11.971 8.476 1.00 0.00 C ATOM 483 CG1 ILE A 34 -4.708 13.263 7.662 1.00 0.00 C ATOM 484 CG2 ILE A 34 -5.932 11.678 9.173 1.00 0.00 C ATOM 485 CD1 ILE A 34 -3.510 13.507 6.771 1.00 0.00 C ATOM 0 H ILE A 34 -1.898 11.785 8.151 1.00 0.00 H new ATOM 0 HA ILE A 34 -3.706 12.862 10.219 1.00 0.00 H new ATOM 0 HB ILE A 34 -4.394 11.149 7.794 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -5.607 13.229 7.047 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -4.820 14.105 8.345 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -6.728 11.610 8.431 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -5.857 10.734 9.712 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -6.158 12.480 9.876 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -3.647 14.440 6.224 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -2.610 13.573 7.382 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -3.409 12.684 6.064 1.00 0.00 H new ATOM 497 N ASN A 35 -2.790 9.745 9.572 1.00 0.00 N ATOM 498 CA ASN A 35 -2.615 8.424 10.166 1.00 0.00 C ATOM 499 C ASN A 35 -1.387 8.393 11.070 1.00 0.00 C ATOM 500 O ASN A 35 -1.079 7.369 11.681 1.00 0.00 O ATOM 501 CB ASN A 35 -2.484 7.363 9.071 1.00 0.00 C ATOM 502 CG ASN A 35 -3.826 6.785 8.663 1.00 0.00 C ATOM 503 OD1 ASN A 35 -4.128 5.627 8.949 1.00 0.00 O ATOM 504 ND2 ASN A 35 -4.637 7.593 7.990 1.00 0.00 N ATOM 0 H ASN A 35 -2.447 9.826 8.615 1.00 0.00 H new ATOM 0 HA ASN A 35 -3.495 8.205 10.771 1.00 0.00 H new ATOM 0 HB2 ASN A 35 -2.000 7.803 8.199 1.00 0.00 H new ATOM 0 HB3 ASN A 35 -1.837 6.559 9.423 1.00 0.00 H new ATOM 0 HD21 ASN A 35 -5.553 7.260 7.688 1.00 0.00 H new ATOM 0 HD22 ASN A 35 -4.344 8.546 7.775 1.00 0.00 H new ATOM 511 N ARG A 36 -0.689 9.521 11.150 1.00 0.00 N ATOM 512 CA ARG A 36 0.506 9.622 11.979 1.00 0.00 C ATOM 513 C ARG A 36 1.365 8.367 11.851 1.00 0.00 C ATOM 514 O ARG A 36 1.745 7.758 12.851 1.00 0.00 O ATOM 515 CB ARG A 36 0.120 9.842 13.443 1.00 0.00 C ATOM 516 CG ARG A 36 -0.867 10.979 13.648 1.00 0.00 C ATOM 517 CD ARG A 36 -1.743 10.743 14.869 1.00 0.00 C ATOM 518 NE ARG A 36 -1.098 11.191 16.100 1.00 0.00 N ATOM 519 CZ ARG A 36 -0.831 12.464 16.369 1.00 0.00 C ATOM 520 NH1 ARG A 36 -1.152 13.411 15.497 1.00 0.00 N ATOM 521 NH2 ARG A 36 -0.241 12.793 17.511 1.00 0.00 N ATOM 0 H ARG A 36 -0.930 10.377 10.651 1.00 0.00 H new ATOM 0 HA ARG A 36 1.087 10.476 11.631 1.00 0.00 H new ATOM 0 HB2 ARG A 36 -0.311 8.922 13.838 1.00 0.00 H new ATOM 0 HB3 ARG A 36 1.021 10.046 14.021 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -0.324 11.917 13.764 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -1.495 11.081 12.763 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -2.689 11.269 14.743 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -1.977 9.681 14.948 1.00 0.00 H new ATOM 0 HE ARG A 36 -0.838 10.488 16.791 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -1.605 13.162 14.618 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -0.946 14.388 15.706 1.00 0.00 H new ATOM 0 HH21 ARG A 36 0.008 12.068 18.184 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -0.037 13.771 17.716 1.00 0.00 H new ATOM 535 N LYS A 37 1.666 7.987 10.614 1.00 0.00 N ATOM 536 CA LYS A 37 2.480 6.805 10.354 1.00 0.00 C ATOM 537 C LYS A 37 3.362 7.012 9.127 1.00 0.00 C ATOM 538 O LYS A 37 3.094 7.879 8.295 1.00 0.00 O ATOM 539 CB LYS A 37 1.586 5.579 10.153 1.00 0.00 C ATOM 540 CG LYS A 37 0.913 5.534 8.792 1.00 0.00 C ATOM 541 CD LYS A 37 0.351 4.155 8.493 1.00 0.00 C ATOM 542 CE LYS A 37 -0.920 3.887 9.285 1.00 0.00 C ATOM 543 NZ LYS A 37 -1.155 2.430 9.482 1.00 0.00 N ATOM 0 H LYS A 37 1.359 8.480 9.776 1.00 0.00 H new ATOM 0 HA LYS A 37 3.123 6.639 11.218 1.00 0.00 H new ATOM 0 HB2 LYS A 37 2.185 4.678 10.283 1.00 0.00 H new ATOM 0 HB3 LYS A 37 0.820 5.567 10.928 1.00 0.00 H new ATOM 0 HG2 LYS A 37 0.110 6.270 8.758 1.00 0.00 H new ATOM 0 HG3 LYS A 37 1.632 5.810 8.020 1.00 0.00 H new ATOM 0 HD2 LYS A 37 0.141 4.070 7.427 1.00 0.00 H new ATOM 0 HD3 LYS A 37 1.097 3.397 8.733 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -0.853 4.378 10.256 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -1.771 4.325 8.764 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -2.030 2.290 10.026 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -1.244 1.964 8.556 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -0.355 2.016 10.002 1.00 0.00 H new ATOM 557 N THR A 38 4.415 6.208 9.018 1.00 0.00 N ATOM 558 CA THR A 38 5.336 6.302 7.893 1.00 0.00 C ATOM 559 C THR A 38 5.843 4.925 7.480 1.00 0.00 C ATOM 560 O THR A 38 6.301 4.147 8.317 1.00 0.00 O ATOM 561 CB THR A 38 6.541 7.202 8.227 1.00 0.00 C ATOM 562 OG1 THR A 38 7.042 6.886 9.531 1.00 0.00 O ATOM 563 CG2 THR A 38 6.152 8.671 8.169 1.00 0.00 C ATOM 0 H THR A 38 4.651 5.484 9.696 1.00 0.00 H new ATOM 0 HA THR A 38 4.780 6.744 7.066 1.00 0.00 H new ATOM 0 HB THR A 38 7.319 7.020 7.486 1.00 0.00 H new ATOM 0 HG1 THR A 38 7.038 5.914 9.656 1.00 0.00 H new ATOM 0 HG21 THR A 38 7.019 9.287 8.408 1.00 0.00 H new ATOM 0 HG22 THR A 38 5.799 8.915 7.167 1.00 0.00 H new ATOM 0 HG23 THR A 38 5.358 8.866 8.890 1.00 0.00 H new ATOM 571 N GLN A 39 5.760 4.632 6.187 1.00 0.00 N ATOM 572 CA GLN A 39 6.211 3.347 5.664 1.00 0.00 C ATOM 573 C GLN A 39 6.704 3.487 4.228 1.00 0.00 C ATOM 574 O GLN A 39 6.399 4.467 3.549 1.00 0.00 O ATOM 575 CB GLN A 39 5.079 2.320 5.730 1.00 0.00 C ATOM 576 CG GLN A 39 3.848 2.720 4.934 1.00 0.00 C ATOM 577 CD GLN A 39 2.784 1.640 4.922 1.00 0.00 C ATOM 578 OE1 GLN A 39 2.675 0.850 5.860 1.00 0.00 O ATOM 579 NE2 GLN A 39 1.992 1.600 3.857 1.00 0.00 N ATOM 0 H GLN A 39 5.385 5.266 5.482 1.00 0.00 H new ATOM 0 HA GLN A 39 7.041 3.003 6.281 1.00 0.00 H new ATOM 0 HB2 GLN A 39 5.446 1.363 5.359 1.00 0.00 H new ATOM 0 HB3 GLN A 39 4.795 2.171 6.772 1.00 0.00 H new ATOM 0 HG2 GLN A 39 3.428 3.633 5.356 1.00 0.00 H new ATOM 0 HG3 GLN A 39 4.141 2.947 3.909 1.00 0.00 H new ATOM 0 HE21 GLN A 39 2.118 2.275 3.102 1.00 0.00 H new ATOM 0 HE22 GLN A 39 1.258 0.895 3.794 1.00 0.00 H new ATOM 588 N TYR A 40 7.468 2.500 3.772 1.00 0.00 N ATOM 589 CA TYR A 40 8.006 2.514 2.417 1.00 0.00 C ATOM 590 C TYR A 40 6.911 2.233 1.393 1.00 0.00 C ATOM 591 O TYR A 40 6.626 3.062 0.529 1.00 0.00 O ATOM 592 CB TYR A 40 9.126 1.481 2.280 1.00 0.00 C ATOM 593 CG TYR A 40 10.500 2.034 2.585 1.00 0.00 C ATOM 594 CD1 TYR A 40 10.736 2.759 3.747 1.00 0.00 C ATOM 595 CD2 TYR A 40 11.562 1.831 1.712 1.00 0.00 C ATOM 596 CE1 TYR A 40 11.989 3.266 4.030 1.00 0.00 C ATOM 597 CE2 TYR A 40 12.819 2.334 1.988 1.00 0.00 C ATOM 598 CZ TYR A 40 13.027 3.050 3.148 1.00 0.00 C ATOM 599 OH TYR A 40 14.278 3.553 3.425 1.00 0.00 O ATOM 0 H TYR A 40 7.728 1.681 4.321 1.00 0.00 H new ATOM 0 HA TYR A 40 8.411 3.507 2.224 1.00 0.00 H new ATOM 0 HB2 TYR A 40 8.923 0.646 2.950 1.00 0.00 H new ATOM 0 HB3 TYR A 40 9.120 1.084 1.265 1.00 0.00 H new ATOM 0 HD1 TYR A 40 9.926 2.929 4.440 1.00 0.00 H new ATOM 0 HD2 TYR A 40 11.402 1.271 0.803 1.00 0.00 H new ATOM 0 HE1 TYR A 40 12.155 3.828 4.937 1.00 0.00 H new ATOM 0 HE2 TYR A 40 13.634 2.167 1.299 1.00 0.00 H new ATOM 0 HH TYR A 40 14.210 4.512 3.614 1.00 0.00 H new ATOM 609 N GLU A 41 6.300 1.056 1.497 1.00 0.00 N ATOM 610 CA GLU A 41 5.236 0.665 0.580 1.00 0.00 C ATOM 611 C GLU A 41 4.315 1.844 0.281 1.00 0.00 C ATOM 612 O GLU A 41 3.838 2.519 1.192 1.00 0.00 O ATOM 613 CB GLU A 41 4.427 -0.493 1.168 1.00 0.00 C ATOM 614 CG GLU A 41 3.587 -1.233 0.140 1.00 0.00 C ATOM 615 CD GLU A 41 4.322 -2.407 -0.477 1.00 0.00 C ATOM 616 OE1 GLU A 41 5.570 -2.378 -0.502 1.00 0.00 O ATOM 617 OE2 GLU A 41 3.649 -3.354 -0.935 1.00 0.00 O ATOM 0 H GLU A 41 6.524 0.358 2.206 1.00 0.00 H new ATOM 0 HA GLU A 41 5.696 0.340 -0.353 1.00 0.00 H new ATOM 0 HB2 GLU A 41 5.110 -1.198 1.642 1.00 0.00 H new ATOM 0 HB3 GLU A 41 3.773 -0.108 1.950 1.00 0.00 H new ATOM 0 HG2 GLU A 41 2.672 -1.590 0.613 1.00 0.00 H new ATOM 0 HG3 GLU A 41 3.290 -0.540 -0.648 1.00 0.00 H new ATOM 624 N ASN A 42 4.070 2.084 -1.003 1.00 0.00 N ATOM 625 CA ASN A 42 3.207 3.182 -1.424 1.00 0.00 C ATOM 626 C ASN A 42 1.739 2.842 -1.185 1.00 0.00 C ATOM 627 O ASN A 42 1.292 1.716 -1.406 1.00 0.00 O ATOM 628 CB ASN A 42 3.434 3.498 -2.904 1.00 0.00 C ATOM 629 CG ASN A 42 2.995 4.903 -3.268 1.00 0.00 C ATOM 630 OD1 ASN A 42 1.751 5.038 -3.711 1.00 0.00 O flip ATOM 631 ND2 ASN A 42 3.767 5.856 -3.152 1.00 0.00 N flip ATOM 0 H ASN A 42 4.457 1.533 -1.770 1.00 0.00 H new ATOM 0 HA ASN A 42 3.460 4.059 -0.829 1.00 0.00 H new ATOM 0 HB2 ASN A 42 4.491 3.378 -3.141 1.00 0.00 H new ATOM 0 HB3 ASN A 42 2.887 2.780 -3.514 1.00 0.00 H new ATOM 0 HD21 ASN A 42 4.715 5.705 -2.807 1.00 0.00 H new ATOM 0 HD22 ASN A 42 3.458 6.796 -3.401 1.00 0.00 H new ATOM 638 N PRO A 43 0.968 3.838 -0.724 1.00 0.00 N ATOM 639 CA PRO A 43 -0.461 3.670 -0.446 1.00 0.00 C ATOM 640 C PRO A 43 -1.282 3.493 -1.718 1.00 0.00 C ATOM 641 O PRO A 43 -2.121 2.596 -1.809 1.00 0.00 O ATOM 642 CB PRO A 43 -0.842 4.974 0.259 1.00 0.00 C ATOM 643 CG PRO A 43 0.156 5.970 -0.223 1.00 0.00 C ATOM 644 CD PRO A 43 1.433 5.206 -0.438 1.00 0.00 C ATOM 0 HA PRO A 43 -0.658 2.776 0.146 1.00 0.00 H new ATOM 0 HB2 PRO A 43 -1.858 5.278 0.007 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -0.801 4.865 1.343 1.00 0.00 H new ATOM 0 HG2 PRO A 43 -0.178 6.441 -1.148 1.00 0.00 H new ATOM 0 HG3 PRO A 43 0.296 6.767 0.507 1.00 0.00 H new ATOM 0 HD2 PRO A 43 2.011 5.615 -1.266 1.00 0.00 H new ATOM 0 HD3 PRO A 43 2.073 5.237 0.444 1.00 0.00 H new ATOM 652 N VAL A 44 -1.036 4.354 -2.700 1.00 0.00 N ATOM 653 CA VAL A 44 -1.752 4.292 -3.969 1.00 0.00 C ATOM 654 C VAL A 44 -1.721 2.882 -4.549 1.00 0.00 C ATOM 655 O VAL A 44 -2.715 2.403 -5.097 1.00 0.00 O ATOM 656 CB VAL A 44 -1.156 5.271 -4.998 1.00 0.00 C ATOM 657 CG1 VAL A 44 -1.818 5.087 -6.356 1.00 0.00 C ATOM 658 CG2 VAL A 44 -1.303 6.706 -4.515 1.00 0.00 C ATOM 0 H VAL A 44 -0.346 5.103 -2.641 1.00 0.00 H new ATOM 0 HA VAL A 44 -2.784 4.575 -3.764 1.00 0.00 H new ATOM 0 HB VAL A 44 -0.093 5.055 -5.106 1.00 0.00 H new ATOM 0 HG11 VAL A 44 -1.384 5.787 -7.070 1.00 0.00 H new ATOM 0 HG12 VAL A 44 -1.657 4.067 -6.704 1.00 0.00 H new ATOM 0 HG13 VAL A 44 -2.888 5.275 -6.268 1.00 0.00 H new ATOM 0 HG21 VAL A 44 -0.877 7.384 -5.254 1.00 0.00 H new ATOM 0 HG22 VAL A 44 -2.359 6.937 -4.377 1.00 0.00 H new ATOM 0 HG23 VAL A 44 -0.779 6.826 -3.567 1.00 0.00 H new ATOM 668 N LEU A 45 -0.576 2.222 -4.423 1.00 0.00 N ATOM 669 CA LEU A 45 -0.415 0.865 -4.934 1.00 0.00 C ATOM 670 C LEU A 45 -1.177 -0.136 -4.072 1.00 0.00 C ATOM 671 O LEU A 45 -1.901 -0.988 -4.586 1.00 0.00 O ATOM 672 CB LEU A 45 1.067 0.489 -4.982 1.00 0.00 C ATOM 673 CG LEU A 45 1.982 1.459 -5.732 1.00 0.00 C ATOM 674 CD1 LEU A 45 3.442 1.134 -5.459 1.00 0.00 C ATOM 675 CD2 LEU A 45 1.694 1.416 -7.225 1.00 0.00 C ATOM 0 H LEU A 45 0.255 2.604 -3.971 1.00 0.00 H new ATOM 0 HA LEU A 45 -0.825 0.833 -5.944 1.00 0.00 H new ATOM 0 HB2 LEU A 45 1.431 0.395 -3.959 1.00 0.00 H new ATOM 0 HB3 LEU A 45 1.157 -0.494 -5.444 1.00 0.00 H new ATOM 0 HG LEU A 45 1.783 2.469 -5.373 1.00 0.00 H new ATOM 0 HD11 LEU A 45 4.078 1.834 -6.001 1.00 0.00 H new ATOM 0 HD12 LEU A 45 3.639 1.217 -4.390 1.00 0.00 H new ATOM 0 HD13 LEU A 45 3.657 0.118 -5.790 1.00 0.00 H new ATOM 0 HD21 LEU A 45 2.354 2.112 -7.743 1.00 0.00 H new ATOM 0 HD22 LEU A 45 1.865 0.407 -7.600 1.00 0.00 H new ATOM 0 HD23 LEU A 45 0.656 1.698 -7.404 1.00 0.00 H new ATOM 687 N GLU A 46 -1.011 -0.024 -2.758 1.00 0.00 N ATOM 688 CA GLU A 46 -1.685 -0.919 -1.824 1.00 0.00 C ATOM 689 C GLU A 46 -3.192 -0.923 -2.066 1.00 0.00 C ATOM 690 O GLU A 46 -3.779 -1.960 -2.374 1.00 0.00 O ATOM 691 CB GLU A 46 -1.390 -0.503 -0.381 1.00 0.00 C ATOM 692 CG GLU A 46 -2.248 -1.222 0.646 1.00 0.00 C ATOM 693 CD GLU A 46 -1.700 -2.588 1.011 1.00 0.00 C ATOM 694 OE1 GLU A 46 -0.688 -2.645 1.741 1.00 0.00 O ATOM 695 OE2 GLU A 46 -2.281 -3.599 0.566 1.00 0.00 O ATOM 0 H GLU A 46 -0.416 0.677 -2.316 1.00 0.00 H new ATOM 0 HA GLU A 46 -1.305 -1.927 -1.988 1.00 0.00 H new ATOM 0 HB2 GLU A 46 -0.339 -0.696 -0.164 1.00 0.00 H new ATOM 0 HB3 GLU A 46 -1.544 0.572 -0.283 1.00 0.00 H new ATOM 0 HG2 GLU A 46 -2.319 -0.611 1.546 1.00 0.00 H new ATOM 0 HG3 GLU A 46 -3.259 -1.333 0.255 1.00 0.00 H new ATOM 702 N ALA A 47 -3.811 0.245 -1.925 1.00 0.00 N ATOM 703 CA ALA A 47 -5.248 0.377 -2.129 1.00 0.00 C ATOM 704 C ALA A 47 -5.684 -0.306 -3.421 1.00 0.00 C ATOM 705 O ALA A 47 -6.486 -1.240 -3.402 1.00 0.00 O ATOM 706 CB ALA A 47 -5.646 1.845 -2.146 1.00 0.00 C ATOM 0 H ALA A 47 -3.340 1.113 -1.670 1.00 0.00 H new ATOM 0 HA ALA A 47 -5.754 -0.116 -1.299 1.00 0.00 H new ATOM 0 HB1 ALA A 47 -6.722 1.929 -2.299 1.00 0.00 H new ATOM 0 HB2 ALA A 47 -5.378 2.306 -1.195 1.00 0.00 H new ATOM 0 HB3 ALA A 47 -5.124 2.354 -2.956 1.00 0.00 H new ATOM 712 N LYS A 48 -5.152 0.167 -4.543 1.00 0.00 N ATOM 713 CA LYS A 48 -5.485 -0.398 -5.845 1.00 0.00 C ATOM 714 C LYS A 48 -5.143 -1.884 -5.898 1.00 0.00 C ATOM 715 O LYS A 48 -5.667 -2.622 -6.733 1.00 0.00 O ATOM 716 CB LYS A 48 -4.738 0.348 -6.954 1.00 0.00 C ATOM 717 CG LYS A 48 -3.411 -0.289 -7.327 1.00 0.00 C ATOM 718 CD LYS A 48 -2.407 0.749 -7.800 1.00 0.00 C ATOM 719 CE LYS A 48 -2.706 1.209 -9.218 1.00 0.00 C ATOM 720 NZ LYS A 48 -2.105 0.302 -10.234 1.00 0.00 N ATOM 0 H LYS A 48 -4.488 0.941 -4.577 1.00 0.00 H new ATOM 0 HA LYS A 48 -6.558 -0.285 -5.998 1.00 0.00 H new ATOM 0 HB2 LYS A 48 -5.371 0.394 -7.840 1.00 0.00 H new ATOM 0 HB3 LYS A 48 -4.562 1.375 -6.635 1.00 0.00 H new ATOM 0 HG2 LYS A 48 -3.007 -0.821 -6.466 1.00 0.00 H new ATOM 0 HG3 LYS A 48 -3.569 -1.028 -8.113 1.00 0.00 H new ATOM 0 HD2 LYS A 48 -2.424 1.606 -7.127 1.00 0.00 H new ATOM 0 HD3 LYS A 48 -1.402 0.330 -7.757 1.00 0.00 H new ATOM 0 HE2 LYS A 48 -3.785 1.254 -9.365 1.00 0.00 H new ATOM 0 HE3 LYS A 48 -2.322 2.219 -9.361 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 -2.332 0.650 -11.187 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 -1.073 0.278 -10.110 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 -2.490 -0.657 -10.115 1.00 0.00 H new ATOM 734 N ARG A 49 -4.262 -2.316 -5.001 1.00 0.00 N ATOM 735 CA ARG A 49 -3.851 -3.713 -4.945 1.00 0.00 C ATOM 736 C ARG A 49 -4.841 -4.539 -4.129 1.00 0.00 C ATOM 737 O ARG A 49 -5.063 -5.718 -4.409 1.00 0.00 O ATOM 738 CB ARG A 49 -2.451 -3.832 -4.340 1.00 0.00 C ATOM 739 CG ARG A 49 -1.928 -5.258 -4.291 1.00 0.00 C ATOM 740 CD ARG A 49 -0.539 -5.320 -3.676 1.00 0.00 C ATOM 741 NE ARG A 49 0.041 -6.657 -3.767 1.00 0.00 N ATOM 742 CZ ARG A 49 0.563 -7.158 -4.881 1.00 0.00 C ATOM 743 NH1 ARG A 49 0.577 -6.436 -5.993 1.00 0.00 N ATOM 744 NH2 ARG A 49 1.071 -8.384 -4.885 1.00 0.00 N ATOM 0 H ARG A 49 -3.819 -1.718 -4.303 1.00 0.00 H new ATOM 0 HA ARG A 49 -3.833 -4.101 -5.964 1.00 0.00 H new ATOM 0 HB2 ARG A 49 -1.760 -3.220 -4.921 1.00 0.00 H new ATOM 0 HB3 ARG A 49 -2.465 -3.424 -3.329 1.00 0.00 H new ATOM 0 HG2 ARG A 49 -2.612 -5.878 -3.711 1.00 0.00 H new ATOM 0 HG3 ARG A 49 -1.900 -5.671 -5.299 1.00 0.00 H new ATOM 0 HD2 ARG A 49 0.113 -4.607 -4.181 1.00 0.00 H new ATOM 0 HD3 ARG A 49 -0.592 -5.018 -2.630 1.00 0.00 H new ATOM 0 HE ARG A 49 0.046 -7.238 -2.929 1.00 0.00 H new ATOM 0 HH11 ARG A 49 0.186 -5.494 -5.994 1.00 0.00 H new ATOM 0 HH12 ARG A 49 0.978 -6.823 -6.847 1.00 0.00 H new ATOM 0 HH21 ARG A 49 1.061 -8.943 -4.032 1.00 0.00 H new ATOM 0 HH22 ARG A 49 1.471 -8.767 -5.741 1.00 0.00 H new ATOM 758 N LYS A 50 -5.434 -3.913 -3.118 1.00 0.00 N ATOM 759 CA LYS A 50 -6.401 -4.588 -2.261 1.00 0.00 C ATOM 760 C LYS A 50 -7.821 -4.391 -2.782 1.00 0.00 C ATOM 761 O LYS A 50 -8.762 -5.027 -2.307 1.00 0.00 O ATOM 762 CB LYS A 50 -6.295 -4.064 -0.827 1.00 0.00 C ATOM 763 CG LYS A 50 -6.459 -2.558 -0.716 1.00 0.00 C ATOM 764 CD LYS A 50 -6.588 -2.117 0.732 1.00 0.00 C ATOM 765 CE LYS A 50 -7.455 -0.874 0.861 1.00 0.00 C ATOM 766 NZ LYS A 50 -7.226 -0.169 2.152 1.00 0.00 N ATOM 0 H LYS A 50 -5.261 -2.938 -2.872 1.00 0.00 H new ATOM 0 HA LYS A 50 -6.175 -5.654 -2.270 1.00 0.00 H new ATOM 0 HB2 LYS A 50 -7.055 -4.550 -0.214 1.00 0.00 H new ATOM 0 HB3 LYS A 50 -5.326 -4.347 -0.416 1.00 0.00 H new ATOM 0 HG2 LYS A 50 -5.602 -2.063 -1.173 1.00 0.00 H new ATOM 0 HG3 LYS A 50 -7.342 -2.245 -1.273 1.00 0.00 H new ATOM 0 HD2 LYS A 50 -7.019 -2.925 1.323 1.00 0.00 H new ATOM 0 HD3 LYS A 50 -5.598 -1.916 1.142 1.00 0.00 H new ATOM 0 HE2 LYS A 50 -7.243 -0.196 0.034 1.00 0.00 H new ATOM 0 HE3 LYS A 50 -8.505 -1.154 0.782 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 -7.835 0.672 2.201 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 -7.453 -0.807 2.941 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 -6.229 0.121 2.217 1.00 0.00 H new