USER MOD reduce.3.24.130724 H: found=0, std=0, add=337, rem=0, adj=7 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+ 146:sc= 0.28 (180deg=0) USER MOD Set 1.2: A 39 GLN : amide:sc= 0.997 K(o=1.3,f=-2.8) USER MOD Set 2.1: A 30 TYR OH : rot -102:sc= 0.972 USER MOD Set 2.2: A 42 ASN : amide:sc= -13.1! C(o=-12!,f=-12!) USER MOD Single : A 10 SER OG : rot -30:sc= 0.0152 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 -168:sc= 0.318 USER MOD Single : A 33 HIS : no HD1:sc= 0.0286 K(o=0.029,f=-0.56) USER MOD Single : A 35 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 38 THR OG1 : rot 180:sc= 0 USER MOD Single : A 40 TYR OH : rot -64:sc= 0.568 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 7.321 6.275 -6.106 1.00 0.00 N ATOM 98 CA SER A 10 6.970 7.667 -5.850 1.00 0.00 C ATOM 99 C SER A 10 5.526 7.785 -5.373 1.00 0.00 C ATOM 100 O SER A 10 4.820 6.785 -5.248 1.00 0.00 O ATOM 101 CB SER A 10 7.171 8.506 -7.114 1.00 0.00 C ATOM 102 OG SER A 10 6.273 8.112 -8.136 1.00 0.00 O ATOM 0 HA SER A 10 7.626 8.042 -5.064 1.00 0.00 H new ATOM 0 HB2 SER A 10 7.022 9.561 -6.882 1.00 0.00 H new ATOM 0 HB3 SER A 10 8.197 8.399 -7.466 1.00 0.00 H new ATOM 0 HG SER A 10 6.063 7.160 -8.037 1.00 0.00 H new ATOM 108 N GLU A 11 5.095 9.014 -5.108 1.00 0.00 N ATOM 109 CA GLU A 11 3.735 9.262 -4.643 1.00 0.00 C ATOM 110 C GLU A 11 2.735 8.387 -5.393 1.00 0.00 C ATOM 111 O GLU A 11 1.860 7.766 -4.789 1.00 0.00 O ATOM 112 CB GLU A 11 3.373 10.738 -4.823 1.00 0.00 C ATOM 113 CG GLU A 11 3.831 11.321 -6.149 1.00 0.00 C ATOM 114 CD GLU A 11 3.563 12.809 -6.256 1.00 0.00 C ATOM 115 OE1 GLU A 11 2.382 13.193 -6.379 1.00 0.00 O ATOM 116 OE2 GLU A 11 4.537 13.591 -6.217 1.00 0.00 O ATOM 0 H GLU A 11 5.667 9.853 -5.207 1.00 0.00 H new ATOM 0 HA GLU A 11 3.689 9.010 -3.584 1.00 0.00 H new ATOM 0 HB2 GLU A 11 2.292 10.851 -4.741 1.00 0.00 H new ATOM 0 HB3 GLU A 11 3.816 11.314 -4.010 1.00 0.00 H new ATOM 0 HG2 GLU A 11 4.898 11.138 -6.273 1.00 0.00 H new ATOM 0 HG3 GLU A 11 3.323 10.805 -6.963 1.00 0.00 H new ATOM 123 N LEU A 12 2.871 8.343 -6.714 1.00 0.00 N ATOM 124 CA LEU A 12 1.980 7.545 -7.549 1.00 0.00 C ATOM 125 C LEU A 12 0.541 8.038 -7.436 1.00 0.00 C ATOM 126 O LEU A 12 -0.394 7.241 -7.370 1.00 0.00 O ATOM 127 CB LEU A 12 2.059 6.070 -7.148 1.00 0.00 C ATOM 128 CG LEU A 12 3.406 5.384 -7.377 1.00 0.00 C ATOM 129 CD1 LEU A 12 3.618 4.273 -6.359 1.00 0.00 C ATOM 130 CD2 LEU A 12 3.491 4.836 -8.793 1.00 0.00 C ATOM 0 H LEU A 12 3.590 8.851 -7.230 1.00 0.00 H new ATOM 0 HA LEU A 12 2.301 7.652 -8.585 1.00 0.00 H new ATOM 0 HB2 LEU A 12 1.807 5.988 -6.091 1.00 0.00 H new ATOM 0 HB3 LEU A 12 1.296 5.522 -7.701 1.00 0.00 H new ATOM 0 HG LEU A 12 4.196 6.123 -7.248 1.00 0.00 H new ATOM 0 HD11 LEU A 12 4.582 3.796 -6.537 1.00 0.00 H new ATOM 0 HD12 LEU A 12 3.601 4.693 -5.353 1.00 0.00 H new ATOM 0 HD13 LEU A 12 2.823 3.534 -6.457 1.00 0.00 H new ATOM 0 HD21 LEU A 12 4.456 4.351 -8.938 1.00 0.00 H new ATOM 0 HD22 LEU A 12 2.693 4.110 -8.951 1.00 0.00 H new ATOM 0 HD23 LEU A 12 3.384 5.653 -9.506 1.00 0.00 H new ATOM 142 N GLU A 13 0.373 9.356 -7.417 1.00 0.00 N ATOM 143 CA GLU A 13 -0.953 9.955 -7.314 1.00 0.00 C ATOM 144 C GLU A 13 -1.610 9.596 -5.984 1.00 0.00 C ATOM 145 O GLU A 13 -2.722 9.066 -5.951 1.00 0.00 O ATOM 146 CB GLU A 13 -1.838 9.492 -8.473 1.00 0.00 C ATOM 147 CG GLU A 13 -1.759 10.393 -9.695 1.00 0.00 C ATOM 148 CD GLU A 13 -2.365 9.754 -10.930 1.00 0.00 C ATOM 149 OE1 GLU A 13 -3.583 9.482 -10.919 1.00 0.00 O ATOM 150 OE2 GLU A 13 -1.620 9.526 -11.906 1.00 0.00 O ATOM 0 H GLU A 13 1.137 10.029 -7.471 1.00 0.00 H new ATOM 0 HA GLU A 13 -0.839 11.038 -7.363 1.00 0.00 H new ATOM 0 HB2 GLU A 13 -1.549 8.480 -8.758 1.00 0.00 H new ATOM 0 HB3 GLU A 13 -2.873 9.444 -8.133 1.00 0.00 H new ATOM 0 HG2 GLU A 13 -2.275 11.330 -9.485 1.00 0.00 H new ATOM 0 HG3 GLU A 13 -0.716 10.640 -9.893 1.00 0.00 H new ATOM 157 N LEU A 14 -0.915 9.888 -4.890 1.00 0.00 N ATOM 158 CA LEU A 14 -1.430 9.596 -3.556 1.00 0.00 C ATOM 159 C LEU A 14 -2.828 10.176 -3.373 1.00 0.00 C ATOM 160 O LEU A 14 -3.201 11.170 -3.997 1.00 0.00 O ATOM 161 CB LEU A 14 -0.488 10.158 -2.490 1.00 0.00 C ATOM 162 CG LEU A 14 0.968 9.698 -2.571 1.00 0.00 C ATOM 163 CD1 LEU A 14 1.901 10.785 -2.061 1.00 0.00 C ATOM 164 CD2 LEU A 14 1.165 8.411 -1.783 1.00 0.00 C ATOM 0 H LEU A 14 0.006 10.326 -4.900 1.00 0.00 H new ATOM 0 HA LEU A 14 -1.489 8.513 -3.445 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -0.508 11.246 -2.553 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -0.879 9.888 -1.509 1.00 0.00 H new ATOM 0 HG LEU A 14 1.209 9.502 -3.616 1.00 0.00 H new ATOM 0 HD11 LEU A 14 2.933 10.439 -2.126 1.00 0.00 H new ATOM 0 HD12 LEU A 14 1.780 11.682 -2.668 1.00 0.00 H new ATOM 0 HD13 LEU A 14 1.660 11.014 -1.023 1.00 0.00 H new ATOM 0 HD21 LEU A 14 2.207 8.098 -1.852 1.00 0.00 H new ATOM 0 HD22 LEU A 14 0.905 8.581 -0.738 1.00 0.00 H new ATOM 0 HD23 LEU A 14 0.524 7.631 -2.194 1.00 0.00 H new ATOM 176 N PRO A 15 -3.621 9.545 -2.495 1.00 0.00 N ATOM 177 CA PRO A 15 -4.990 9.983 -2.207 1.00 0.00 C ATOM 178 C PRO A 15 -5.028 11.301 -1.441 1.00 0.00 C ATOM 179 O PRO A 15 -5.054 12.376 -2.039 1.00 0.00 O ATOM 180 CB PRO A 15 -5.552 8.849 -1.346 1.00 0.00 C ATOM 181 CG PRO A 15 -4.356 8.225 -0.713 1.00 0.00 C ATOM 182 CD PRO A 15 -3.242 8.354 -1.715 1.00 0.00 C ATOM 0 HA PRO A 15 -5.559 10.167 -3.118 1.00 0.00 H new ATOM 0 HB2 PRO A 15 -6.245 9.228 -0.595 1.00 0.00 H new ATOM 0 HB3 PRO A 15 -6.101 8.128 -1.951 1.00 0.00 H new ATOM 0 HG2 PRO A 15 -4.102 8.728 0.220 1.00 0.00 H new ATOM 0 HG3 PRO A 15 -4.544 7.179 -0.471 1.00 0.00 H new ATOM 0 HD2 PRO A 15 -2.276 8.484 -1.227 1.00 0.00 H new ATOM 0 HD3 PRO A 15 -3.164 7.468 -2.346 1.00 0.00 H new ATOM 190 N ALA A 16 -5.029 11.210 -0.115 1.00 0.00 N ATOM 191 CA ALA A 16 -5.061 12.396 0.732 1.00 0.00 C ATOM 192 C ALA A 16 -4.277 12.172 2.020 1.00 0.00 C ATOM 193 O ALA A 16 -4.407 11.132 2.664 1.00 0.00 O ATOM 194 CB ALA A 16 -6.499 12.782 1.046 1.00 0.00 C ATOM 0 H ALA A 16 -5.008 10.327 0.396 1.00 0.00 H new ATOM 0 HA ALA A 16 -4.588 13.214 0.188 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -6.508 13.669 1.679 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -7.030 12.993 0.118 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -6.991 11.960 1.566 1.00 0.00 H new ATOM 200 N GLY A 17 -3.461 13.155 2.391 1.00 0.00 N ATOM 201 CA GLY A 17 -2.668 13.044 3.601 1.00 0.00 C ATOM 202 C GLY A 17 -1.376 12.282 3.379 1.00 0.00 C ATOM 203 O GLY A 17 -0.886 11.602 4.281 1.00 0.00 O ATOM 0 H GLY A 17 -3.335 14.026 1.875 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -2.438 14.042 3.974 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -3.254 12.543 4.371 1.00 0.00 H new ATOM 207 N TRP A 18 -0.824 12.394 2.176 1.00 0.00 N ATOM 208 CA TRP A 18 0.418 11.709 1.839 1.00 0.00 C ATOM 209 C TRP A 18 1.477 12.700 1.370 1.00 0.00 C ATOM 210 O TRP A 18 1.210 13.552 0.523 1.00 0.00 O ATOM 211 CB TRP A 18 0.168 10.660 0.754 1.00 0.00 C ATOM 212 CG TRP A 18 -0.661 9.504 1.225 1.00 0.00 C ATOM 213 CD1 TRP A 18 -2.009 9.345 1.072 1.00 0.00 C ATOM 214 CD2 TRP A 18 -0.196 8.346 1.927 1.00 0.00 C ATOM 215 NE1 TRP A 18 -2.410 8.159 1.637 1.00 0.00 N ATOM 216 CE2 TRP A 18 -1.316 7.527 2.168 1.00 0.00 C ATOM 217 CE3 TRP A 18 1.058 7.921 2.374 1.00 0.00 C ATOM 218 CZ2 TRP A 18 -1.218 6.309 2.836 1.00 0.00 C ATOM 219 CZ3 TRP A 18 1.153 6.712 3.038 1.00 0.00 C ATOM 220 CH2 TRP A 18 0.022 5.918 3.263 1.00 0.00 C ATOM 0 H TRP A 18 -1.217 12.952 1.418 1.00 0.00 H new ATOM 0 HA TRP A 18 0.785 11.212 2.737 1.00 0.00 H new ATOM 0 HB2 TRP A 18 -0.330 11.134 -0.092 1.00 0.00 H new ATOM 0 HB3 TRP A 18 1.126 10.287 0.392 1.00 0.00 H new ATOM 0 HD1 TRP A 18 -2.664 10.049 0.579 1.00 0.00 H new ATOM 0 HE1 TRP A 18 -3.367 7.806 1.658 1.00 0.00 H new ATOM 0 HE3 TRP A 18 1.937 8.526 2.204 1.00 0.00 H new ATOM 0 HZ2 TRP A 18 -2.089 5.695 3.011 1.00 0.00 H new ATOM 0 HZ3 TRP A 18 2.117 6.374 3.389 1.00 0.00 H new ATOM 0 HH2 TRP A 18 0.130 4.978 3.784 1.00 0.00 H new ATOM 231 N GLU A 19 2.679 12.584 1.927 1.00 0.00 N ATOM 232 CA GLU A 19 3.777 13.472 1.564 1.00 0.00 C ATOM 233 C GLU A 19 5.065 12.684 1.348 1.00 0.00 C ATOM 234 O GLU A 19 5.548 12.001 2.251 1.00 0.00 O ATOM 235 CB GLU A 19 3.989 14.528 2.652 1.00 0.00 C ATOM 236 CG GLU A 19 4.904 15.664 2.227 1.00 0.00 C ATOM 237 CD GLU A 19 4.857 16.839 3.184 1.00 0.00 C ATOM 238 OE1 GLU A 19 3.745 17.333 3.464 1.00 0.00 O ATOM 239 OE2 GLU A 19 5.933 17.265 3.653 1.00 0.00 O ATOM 0 H GLU A 19 2.917 11.885 2.630 1.00 0.00 H new ATOM 0 HA GLU A 19 3.515 13.970 0.630 1.00 0.00 H new ATOM 0 HB2 GLU A 19 3.022 14.940 2.940 1.00 0.00 H new ATOM 0 HB3 GLU A 19 4.407 14.047 3.537 1.00 0.00 H new ATOM 0 HG2 GLU A 19 5.928 15.295 2.160 1.00 0.00 H new ATOM 0 HG3 GLU A 19 4.620 16.001 1.230 1.00 0.00 H new ATOM 246 N LYS A 20 5.617 12.783 0.143 1.00 0.00 N ATOM 247 CA LYS A 20 6.849 12.081 -0.195 1.00 0.00 C ATOM 248 C LYS A 20 8.064 12.815 0.365 1.00 0.00 C ATOM 249 O LYS A 20 8.413 13.900 -0.100 1.00 0.00 O ATOM 250 CB LYS A 20 6.980 11.940 -1.713 1.00 0.00 C ATOM 251 CG LYS A 20 8.294 11.319 -2.155 1.00 0.00 C ATOM 252 CD LYS A 20 8.392 11.240 -3.669 1.00 0.00 C ATOM 253 CE LYS A 20 9.834 11.081 -4.127 1.00 0.00 C ATOM 254 NZ LYS A 20 9.919 10.614 -5.539 1.00 0.00 N ATOM 0 H LYS A 20 5.230 13.343 -0.616 1.00 0.00 H new ATOM 0 HA LYS A 20 6.807 11.088 0.253 1.00 0.00 H new ATOM 0 HB2 LYS A 20 6.156 11.331 -2.085 1.00 0.00 H new ATOM 0 HB3 LYS A 20 6.881 12.924 -2.171 1.00 0.00 H new ATOM 0 HG2 LYS A 20 9.125 11.908 -1.766 1.00 0.00 H new ATOM 0 HG3 LYS A 20 8.386 10.319 -1.731 1.00 0.00 H new ATOM 0 HD2 LYS A 20 7.800 10.399 -4.030 1.00 0.00 H new ATOM 0 HD3 LYS A 20 7.966 12.142 -4.110 1.00 0.00 H new ATOM 0 HE2 LYS A 20 10.354 12.034 -4.028 1.00 0.00 H new ATOM 0 HE3 LYS A 20 10.345 10.370 -3.478 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 10.918 10.518 -5.813 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 9.445 9.693 -5.629 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 9.454 11.305 -6.162 1.00 0.00 H new ATOM 268 N ILE A 21 8.705 12.214 1.362 1.00 0.00 N ATOM 269 CA ILE A 21 9.882 12.810 1.982 1.00 0.00 C ATOM 270 C ILE A 21 11.149 12.058 1.590 1.00 0.00 C ATOM 271 O ILE A 21 11.276 10.861 1.845 1.00 0.00 O ATOM 272 CB ILE A 21 9.762 12.827 3.517 1.00 0.00 C ATOM 273 CG1 ILE A 21 8.810 13.938 3.964 1.00 0.00 C ATOM 274 CG2 ILE A 21 11.132 13.007 4.153 1.00 0.00 C ATOM 275 CD1 ILE A 21 7.349 13.593 3.779 1.00 0.00 C ATOM 0 H ILE A 21 8.429 11.315 1.757 1.00 0.00 H new ATOM 0 HA ILE A 21 9.945 13.836 1.620 1.00 0.00 H new ATOM 0 HB ILE A 21 9.353 11.871 3.846 1.00 0.00 H new ATOM 0 HG12 ILE A 21 8.992 14.160 5.015 1.00 0.00 H new ATOM 0 HG13 ILE A 21 9.035 14.845 3.403 1.00 0.00 H new ATOM 0 HG21 ILE A 21 11.031 13.017 5.238 1.00 0.00 H new ATOM 0 HG22 ILE A 21 11.782 12.183 3.857 1.00 0.00 H new ATOM 0 HG23 ILE A 21 11.567 13.950 3.820 1.00 0.00 H new ATOM 0 HD11 ILE A 21 6.733 14.426 4.117 1.00 0.00 H new ATOM 0 HD12 ILE A 21 7.151 13.400 2.725 1.00 0.00 H new ATOM 0 HD13 ILE A 21 7.108 12.704 4.362 1.00 0.00 H new ATOM 287 N GLU A 22 12.085 12.770 0.971 1.00 0.00 N ATOM 288 CA GLU A 22 13.344 12.170 0.545 1.00 0.00 C ATOM 289 C GLU A 22 14.450 12.446 1.560 1.00 0.00 C ATOM 290 O GLU A 22 14.807 13.598 1.806 1.00 0.00 O ATOM 291 CB GLU A 22 13.752 12.707 -0.829 1.00 0.00 C ATOM 292 CG GLU A 22 12.666 12.571 -1.883 1.00 0.00 C ATOM 293 CD GLU A 22 12.730 13.664 -2.931 1.00 0.00 C ATOM 294 OE1 GLU A 22 13.839 13.938 -3.437 1.00 0.00 O ATOM 295 OE2 GLU A 22 11.671 14.245 -3.247 1.00 0.00 O ATOM 0 H GLU A 22 11.996 13.762 0.753 1.00 0.00 H new ATOM 0 HA GLU A 22 13.198 11.092 0.477 1.00 0.00 H new ATOM 0 HB2 GLU A 22 14.024 13.758 -0.733 1.00 0.00 H new ATOM 0 HB3 GLU A 22 14.643 12.177 -1.167 1.00 0.00 H new ATOM 0 HG2 GLU A 22 12.757 11.600 -2.370 1.00 0.00 H new ATOM 0 HG3 GLU A 22 11.690 12.594 -1.399 1.00 0.00 H new ATOM 302 N ASP A 23 14.986 11.381 2.145 1.00 0.00 N ATOM 303 CA ASP A 23 16.051 11.507 3.133 1.00 0.00 C ATOM 304 C ASP A 23 17.303 10.761 2.681 1.00 0.00 C ATOM 305 O ASP A 23 17.233 9.705 2.053 1.00 0.00 O ATOM 306 CB ASP A 23 15.585 10.973 4.488 1.00 0.00 C ATOM 307 CG ASP A 23 14.948 12.048 5.346 1.00 0.00 C ATOM 308 OD1 ASP A 23 15.363 13.221 5.235 1.00 0.00 O ATOM 309 OD2 ASP A 23 14.033 11.717 6.129 1.00 0.00 O ATOM 0 H ASP A 23 14.701 10.421 1.952 1.00 0.00 H new ATOM 0 HA ASP A 23 16.296 12.564 3.233 1.00 0.00 H new ATOM 0 HB2 ASP A 23 14.869 10.166 4.331 1.00 0.00 H new ATOM 0 HB3 ASP A 23 16.436 10.545 5.019 1.00 0.00 H new ATOM 314 N PRO A 24 18.477 11.323 3.007 1.00 0.00 N ATOM 315 CA PRO A 24 19.766 10.728 2.644 1.00 0.00 C ATOM 316 C PRO A 24 20.053 9.447 3.420 1.00 0.00 C ATOM 317 O PRO A 24 20.675 8.520 2.900 1.00 0.00 O ATOM 318 CB PRO A 24 20.776 11.816 3.016 1.00 0.00 C ATOM 319 CG PRO A 24 20.103 12.609 4.082 1.00 0.00 C ATOM 320 CD PRO A 24 18.635 12.582 3.754 1.00 0.00 C ATOM 0 HA PRO A 24 19.799 10.437 1.594 1.00 0.00 H new ATOM 0 HB2 PRO A 24 21.710 11.383 3.374 1.00 0.00 H new ATOM 0 HB3 PRO A 24 21.023 12.438 2.156 1.00 0.00 H new ATOM 0 HG2 PRO A 24 20.291 12.179 5.066 1.00 0.00 H new ATOM 0 HG3 PRO A 24 20.479 13.632 4.104 1.00 0.00 H new ATOM 0 HD2 PRO A 24 18.021 12.595 4.655 1.00 0.00 H new ATOM 0 HD3 PRO A 24 18.341 13.444 3.156 1.00 0.00 H new ATOM 328 N VAL A 25 19.595 9.401 4.667 1.00 0.00 N ATOM 329 CA VAL A 25 19.800 8.232 5.514 1.00 0.00 C ATOM 330 C VAL A 25 18.533 7.391 5.607 1.00 0.00 C ATOM 331 O VAL A 25 18.580 6.165 5.512 1.00 0.00 O ATOM 332 CB VAL A 25 20.240 8.639 6.933 1.00 0.00 C ATOM 333 CG1 VAL A 25 20.553 7.407 7.769 1.00 0.00 C ATOM 334 CG2 VAL A 25 21.440 9.572 6.873 1.00 0.00 C ATOM 0 H VAL A 25 19.080 10.160 5.113 1.00 0.00 H new ATOM 0 HA VAL A 25 20.590 7.640 5.052 1.00 0.00 H new ATOM 0 HB VAL A 25 19.418 9.173 7.410 1.00 0.00 H new ATOM 0 HG11 VAL A 25 20.862 7.714 8.768 1.00 0.00 H new ATOM 0 HG12 VAL A 25 19.664 6.781 7.841 1.00 0.00 H new ATOM 0 HG13 VAL A 25 21.358 6.842 7.298 1.00 0.00 H new ATOM 0 HG21 VAL A 25 21.737 9.849 7.885 1.00 0.00 H new ATOM 0 HG22 VAL A 25 22.269 9.067 6.377 1.00 0.00 H new ATOM 0 HG23 VAL A 25 21.175 10.470 6.314 1.00 0.00 H new ATOM 344 N TYR A 26 17.399 8.058 5.794 1.00 0.00 N ATOM 345 CA TYR A 26 16.117 7.372 5.903 1.00 0.00 C ATOM 346 C TYR A 26 15.596 6.971 4.526 1.00 0.00 C ATOM 347 O TYR A 26 14.903 5.965 4.381 1.00 0.00 O ATOM 348 CB TYR A 26 15.095 8.266 6.607 1.00 0.00 C ATOM 349 CG TYR A 26 15.493 8.648 8.015 1.00 0.00 C ATOM 350 CD1 TYR A 26 16.486 9.592 8.245 1.00 0.00 C ATOM 351 CD2 TYR A 26 14.875 8.066 9.115 1.00 0.00 C ATOM 352 CE1 TYR A 26 16.854 9.944 9.529 1.00 0.00 C ATOM 353 CE2 TYR A 26 15.235 8.412 10.403 1.00 0.00 C ATOM 354 CZ TYR A 26 16.225 9.351 10.605 1.00 0.00 C ATOM 355 OH TYR A 26 16.587 9.700 11.886 1.00 0.00 O ATOM 0 H TYR A 26 17.342 9.073 5.873 1.00 0.00 H new ATOM 0 HA TYR A 26 16.266 6.468 6.493 1.00 0.00 H new ATOM 0 HB2 TYR A 26 14.953 9.173 6.020 1.00 0.00 H new ATOM 0 HB3 TYR A 26 14.134 7.752 6.637 1.00 0.00 H new ATOM 0 HD1 TYR A 26 16.979 10.059 7.405 1.00 0.00 H new ATOM 0 HD2 TYR A 26 14.100 7.330 8.960 1.00 0.00 H new ATOM 0 HE1 TYR A 26 17.629 10.679 9.690 1.00 0.00 H new ATOM 0 HE2 TYR A 26 14.744 7.950 11.247 1.00 0.00 H new ATOM 0 HH TYR A 26 16.048 9.192 12.528 1.00 0.00 H new ATOM 365 N GLY A 27 15.936 7.767 3.517 1.00 0.00 N ATOM 366 CA GLY A 27 15.495 7.480 2.164 1.00 0.00 C ATOM 367 C GLY A 27 14.171 8.140 1.834 1.00 0.00 C ATOM 368 O GLY A 27 13.742 9.065 2.524 1.00 0.00 O ATOM 0 H GLY A 27 16.509 8.606 3.612 1.00 0.00 H new ATOM 0 HA2 GLY A 27 16.253 7.820 1.458 1.00 0.00 H new ATOM 0 HA3 GLY A 27 15.402 6.402 2.037 1.00 0.00 H new ATOM 372 N ILE A 28 13.523 7.666 0.775 1.00 0.00 N ATOM 373 CA ILE A 28 12.241 8.217 0.354 1.00 0.00 C ATOM 374 C ILE A 28 11.082 7.465 0.998 1.00 0.00 C ATOM 375 O ILE A 28 10.904 6.267 0.774 1.00 0.00 O ATOM 376 CB ILE A 28 12.083 8.168 -1.177 1.00 0.00 C ATOM 377 CG1 ILE A 28 13.249 8.889 -1.856 1.00 0.00 C ATOM 378 CG2 ILE A 28 10.757 8.788 -1.592 1.00 0.00 C ATOM 379 CD1 ILE A 28 13.131 8.945 -3.363 1.00 0.00 C ATOM 0 H ILE A 28 13.865 6.901 0.193 1.00 0.00 H new ATOM 0 HA ILE A 28 12.222 9.257 0.680 1.00 0.00 H new ATOM 0 HB ILE A 28 12.091 7.125 -1.495 1.00 0.00 H new ATOM 0 HG12 ILE A 28 13.313 9.905 -1.467 1.00 0.00 H new ATOM 0 HG13 ILE A 28 14.180 8.387 -1.591 1.00 0.00 H new ATOM 0 HG21 ILE A 28 10.659 8.746 -2.677 1.00 0.00 H new ATOM 0 HG22 ILE A 28 9.937 8.236 -1.132 1.00 0.00 H new ATOM 0 HG23 ILE A 28 10.723 9.827 -1.264 1.00 0.00 H new ATOM 0 HD11 ILE A 28 13.992 9.470 -3.776 1.00 0.00 H new ATOM 0 HD12 ILE A 28 13.098 7.932 -3.763 1.00 0.00 H new ATOM 0 HD13 ILE A 28 12.218 9.473 -3.637 1.00 0.00 H new ATOM 391 N TYR A 29 10.294 8.176 1.797 1.00 0.00 N ATOM 392 CA TYR A 29 9.151 7.576 2.475 1.00 0.00 C ATOM 393 C TYR A 29 7.980 8.552 2.538 1.00 0.00 C ATOM 394 O TYR A 29 8.171 9.769 2.529 1.00 0.00 O ATOM 395 CB TYR A 29 9.541 7.138 3.887 1.00 0.00 C ATOM 396 CG TYR A 29 9.985 8.279 4.774 1.00 0.00 C ATOM 397 CD1 TYR A 29 9.067 8.988 5.539 1.00 0.00 C ATOM 398 CD2 TYR A 29 11.322 8.648 4.847 1.00 0.00 C ATOM 399 CE1 TYR A 29 9.468 10.032 6.350 1.00 0.00 C ATOM 400 CE2 TYR A 29 11.733 9.690 5.657 1.00 0.00 C ATOM 401 CZ TYR A 29 10.802 10.379 6.406 1.00 0.00 C ATOM 402 OH TYR A 29 11.206 11.417 7.213 1.00 0.00 O ATOM 0 H TYR A 29 10.426 9.169 1.991 1.00 0.00 H new ATOM 0 HA TYR A 29 8.841 6.701 1.903 1.00 0.00 H new ATOM 0 HB2 TYR A 29 8.691 6.638 4.351 1.00 0.00 H new ATOM 0 HB3 TYR A 29 10.345 6.405 3.822 1.00 0.00 H new ATOM 0 HD1 TYR A 29 8.022 8.718 5.499 1.00 0.00 H new ATOM 0 HD2 TYR A 29 12.053 8.111 4.261 1.00 0.00 H new ATOM 0 HE1 TYR A 29 8.741 10.574 6.937 1.00 0.00 H new ATOM 0 HE2 TYR A 29 12.777 9.963 5.703 1.00 0.00 H new ATOM 0 HH TYR A 29 12.132 11.657 6.998 1.00 0.00 H new ATOM 412 N TYR A 30 6.769 8.010 2.602 1.00 0.00 N ATOM 413 CA TYR A 30 5.567 8.832 2.665 1.00 0.00 C ATOM 414 C TYR A 30 5.050 8.933 4.097 1.00 0.00 C ATOM 415 O TYR A 30 4.850 7.922 4.770 1.00 0.00 O ATOM 416 CB TYR A 30 4.480 8.253 1.758 1.00 0.00 C ATOM 417 CG TYR A 30 5.010 7.703 0.453 1.00 0.00 C ATOM 418 CD1 TYR A 30 5.476 8.551 -0.543 1.00 0.00 C ATOM 419 CD2 TYR A 30 5.044 6.334 0.217 1.00 0.00 C ATOM 420 CE1 TYR A 30 5.961 8.052 -1.737 1.00 0.00 C ATOM 421 CE2 TYR A 30 5.528 5.826 -0.973 1.00 0.00 C ATOM 422 CZ TYR A 30 5.985 6.689 -1.947 1.00 0.00 C ATOM 423 OH TYR A 30 6.468 6.189 -3.135 1.00 0.00 O ATOM 0 H TYR A 30 6.594 7.005 2.612 1.00 0.00 H new ATOM 0 HA TYR A 30 5.824 9.833 2.320 1.00 0.00 H new ATOM 0 HB2 TYR A 30 3.958 7.459 2.292 1.00 0.00 H new ATOM 0 HB3 TYR A 30 3.746 9.029 1.544 1.00 0.00 H new ATOM 0 HD1 TYR A 30 5.459 9.619 -0.382 1.00 0.00 H new ATOM 0 HD2 TYR A 30 4.686 5.655 0.977 1.00 0.00 H new ATOM 0 HE1 TYR A 30 6.319 8.726 -2.501 1.00 0.00 H new ATOM 0 HE2 TYR A 30 5.548 4.759 -1.140 1.00 0.00 H new ATOM 0 HH TYR A 30 5.718 5.938 -3.713 1.00 0.00 H new ATOM 433 N VAL A 31 4.834 10.162 4.556 1.00 0.00 N ATOM 434 CA VAL A 31 4.339 10.397 5.907 1.00 0.00 C ATOM 435 C VAL A 31 2.870 10.805 5.890 1.00 0.00 C ATOM 436 O VAL A 31 2.444 11.593 5.045 1.00 0.00 O ATOM 437 CB VAL A 31 5.156 11.489 6.622 1.00 0.00 C ATOM 438 CG1 VAL A 31 4.629 12.870 6.265 1.00 0.00 C ATOM 439 CG2 VAL A 31 5.131 11.272 8.128 1.00 0.00 C ATOM 0 H VAL A 31 4.994 11.010 4.012 1.00 0.00 H new ATOM 0 HA VAL A 31 4.446 9.459 6.452 1.00 0.00 H new ATOM 0 HB VAL A 31 6.191 11.424 6.286 1.00 0.00 H new ATOM 0 HG11 VAL A 31 5.219 13.629 6.780 1.00 0.00 H new ATOM 0 HG12 VAL A 31 4.704 13.021 5.188 1.00 0.00 H new ATOM 0 HG13 VAL A 31 3.586 12.952 6.571 1.00 0.00 H new ATOM 0 HG21 VAL A 31 5.713 12.053 8.618 1.00 0.00 H new ATOM 0 HG22 VAL A 31 4.101 11.310 8.484 1.00 0.00 H new ATOM 0 HG23 VAL A 31 5.560 10.298 8.362 1.00 0.00 H new ATOM 449 N ASP A 32 2.101 10.265 6.829 1.00 0.00 N ATOM 450 CA ASP A 32 0.679 10.574 6.924 1.00 0.00 C ATOM 451 C ASP A 32 0.420 11.612 8.012 1.00 0.00 C ATOM 452 O ASP A 32 0.630 11.351 9.197 1.00 0.00 O ATOM 453 CB ASP A 32 -0.123 9.304 7.213 1.00 0.00 C ATOM 454 CG ASP A 32 0.333 8.129 6.371 1.00 0.00 C ATOM 455 OD1 ASP A 32 1.471 7.659 6.575 1.00 0.00 O ATOM 456 OD2 ASP A 32 -0.449 7.679 5.507 1.00 0.00 O ATOM 0 H ASP A 32 2.438 9.611 7.535 1.00 0.00 H new ATOM 0 HA ASP A 32 0.358 10.987 5.968 1.00 0.00 H new ATOM 0 HB2 ASP A 32 -0.028 9.050 8.269 1.00 0.00 H new ATOM 0 HB3 ASP A 32 -1.180 9.494 7.025 1.00 0.00 H new ATOM 461 N HIS A 33 -0.036 12.791 7.601 1.00 0.00 N ATOM 462 CA HIS A 33 -0.323 13.869 8.541 1.00 0.00 C ATOM 463 C HIS A 33 -1.682 13.666 9.203 1.00 0.00 C ATOM 464 O HIS A 33 -2.199 14.562 9.870 1.00 0.00 O ATOM 465 CB HIS A 33 -0.288 15.220 7.826 1.00 0.00 C ATOM 466 CG HIS A 33 1.057 15.567 7.266 1.00 0.00 C ATOM 467 ND1 HIS A 33 2.099 16.031 8.043 1.00 0.00 N ATOM 468 CD2 HIS A 33 1.530 15.514 5.999 1.00 0.00 C ATOM 469 CE1 HIS A 33 3.152 16.250 7.277 1.00 0.00 C ATOM 470 NE2 HIS A 33 2.834 15.944 6.032 1.00 0.00 N ATOM 0 H HIS A 33 -0.215 13.024 6.624 1.00 0.00 H new ATOM 0 HA HIS A 33 0.444 13.856 9.315 1.00 0.00 H new ATOM 0 HB2 HIS A 33 -1.018 15.213 7.017 1.00 0.00 H new ATOM 0 HB3 HIS A 33 -0.594 15.999 8.524 1.00 0.00 H new ATOM 0 HD2 HIS A 33 0.984 15.193 5.124 1.00 0.00 H new ATOM 0 HE1 HIS A 33 4.111 16.617 7.612 1.00 0.00 H new ATOM 0 HE2 HIS A 33 3.456 16.015 5.226 1.00 0.00 H new ATOM 478 N ILE A 34 -2.256 12.483 9.012 1.00 0.00 N ATOM 479 CA ILE A 34 -3.555 12.162 9.590 1.00 0.00 C ATOM 480 C ILE A 34 -3.474 10.920 10.470 1.00 0.00 C ATOM 481 O ILE A 34 -4.098 10.854 11.529 1.00 0.00 O ATOM 482 CB ILE A 34 -4.618 11.935 8.498 1.00 0.00 C ATOM 483 CG1 ILE A 34 -4.721 13.165 7.594 1.00 0.00 C ATOM 484 CG2 ILE A 34 -5.966 11.619 9.129 1.00 0.00 C ATOM 485 CD1 ILE A 34 -3.539 13.334 6.665 1.00 0.00 C ATOM 0 H ILE A 34 -1.842 11.731 8.461 1.00 0.00 H new ATOM 0 HA ILE A 34 -3.848 13.017 10.199 1.00 0.00 H new ATOM 0 HB ILE A 34 -4.316 11.083 7.888 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -5.632 13.094 7.000 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -4.814 14.056 8.215 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -6.707 11.461 8.345 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -5.881 10.717 9.735 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -6.277 12.452 9.759 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -3.681 14.226 6.055 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -2.627 13.437 7.252 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -3.457 12.461 6.018 1.00 0.00 H new ATOM 497 N ASN A 35 -2.698 9.936 10.026 1.00 0.00 N ATOM 498 CA ASN A 35 -2.533 8.695 10.774 1.00 0.00 C ATOM 499 C ASN A 35 -1.222 8.700 11.554 1.00 0.00 C ATOM 500 O ASN A 35 -0.917 7.755 12.281 1.00 0.00 O ATOM 501 CB ASN A 35 -2.571 7.495 9.826 1.00 0.00 C ATOM 502 CG ASN A 35 -3.987 7.060 9.499 1.00 0.00 C ATOM 503 OD1 ASN A 35 -4.682 6.490 10.340 1.00 0.00 O ATOM 504 ND2 ASN A 35 -4.420 7.328 8.273 1.00 0.00 N ATOM 0 H ASN A 35 -2.174 9.974 9.152 1.00 0.00 H new ATOM 0 HA ASN A 35 -3.357 8.615 11.483 1.00 0.00 H new ATOM 0 HB2 ASN A 35 -2.049 7.748 8.903 1.00 0.00 H new ATOM 0 HB3 ASN A 35 -2.033 6.662 10.278 1.00 0.00 H new ATOM 0 HD21 ASN A 35 -5.364 7.059 7.995 1.00 0.00 H new ATOM 0 HD22 ASN A 35 -3.809 7.803 7.609 1.00 0.00 H new ATOM 511 N ARG A 36 -0.451 9.772 11.398 1.00 0.00 N ATOM 512 CA ARG A 36 0.827 9.900 12.086 1.00 0.00 C ATOM 513 C ARG A 36 1.638 8.612 11.971 1.00 0.00 C ATOM 514 O ARG A 36 2.057 8.037 12.976 1.00 0.00 O ATOM 515 CB ARG A 36 0.604 10.245 13.560 1.00 0.00 C ATOM 516 CG ARG A 36 -0.451 11.316 13.782 1.00 0.00 C ATOM 517 CD ARG A 36 0.058 12.691 13.379 1.00 0.00 C ATOM 518 NE ARG A 36 0.872 13.302 14.427 1.00 0.00 N ATOM 519 CZ ARG A 36 1.241 14.578 14.420 1.00 0.00 C ATOM 520 NH1 ARG A 36 0.871 15.374 13.426 1.00 0.00 N ATOM 521 NH2 ARG A 36 1.982 15.061 15.410 1.00 0.00 N ATOM 0 H ARG A 36 -0.690 10.564 10.801 1.00 0.00 H new ATOM 0 HA ARG A 36 1.388 10.706 11.612 1.00 0.00 H new ATOM 0 HB2 ARG A 36 0.311 9.342 14.095 1.00 0.00 H new ATOM 0 HB3 ARG A 36 1.547 10.580 13.993 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -1.344 11.074 13.205 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -0.743 11.328 14.832 1.00 0.00 H new ATOM 0 HD2 ARG A 36 0.647 12.606 12.466 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -0.789 13.339 13.153 1.00 0.00 H new ATOM 0 HE ARG A 36 1.173 12.717 15.206 1.00 0.00 H new ATOM 0 HH11 ARG A 36 0.301 15.007 12.664 1.00 0.00 H new ATOM 0 HH12 ARG A 36 1.156 16.353 13.424 1.00 0.00 H new ATOM 0 HH21 ARG A 36 2.268 14.452 16.177 1.00 0.00 H new ATOM 0 HH22 ARG A 36 2.265 16.041 15.404 1.00 0.00 H new ATOM 535 N LYS A 37 1.857 8.165 10.740 1.00 0.00 N ATOM 536 CA LYS A 37 2.618 6.946 10.491 1.00 0.00 C ATOM 537 C LYS A 37 3.394 7.047 9.182 1.00 0.00 C ATOM 538 O LYS A 37 3.096 7.888 8.334 1.00 0.00 O ATOM 539 CB LYS A 37 1.682 5.736 10.450 1.00 0.00 C ATOM 540 CG LYS A 37 0.404 5.981 9.668 1.00 0.00 C ATOM 541 CD LYS A 37 0.568 5.618 8.202 1.00 0.00 C ATOM 542 CE LYS A 37 0.317 4.137 7.963 1.00 0.00 C ATOM 543 NZ LYS A 37 0.991 3.653 6.727 1.00 0.00 N ATOM 0 H LYS A 37 1.518 8.629 9.897 1.00 0.00 H new ATOM 0 HA LYS A 37 3.331 6.819 11.306 1.00 0.00 H new ATOM 0 HB2 LYS A 37 2.212 4.892 10.008 1.00 0.00 H new ATOM 0 HB3 LYS A 37 1.425 5.452 11.470 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -0.406 5.394 10.100 1.00 0.00 H new ATOM 0 HG3 LYS A 37 0.119 7.030 9.754 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -0.124 6.207 7.601 1.00 0.00 H new ATOM 0 HD3 LYS A 37 1.575 5.875 7.873 1.00 0.00 H new ATOM 0 HE2 LYS A 37 0.675 3.565 8.819 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -0.755 3.958 7.886 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 1.303 2.671 6.864 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 0.326 3.697 5.929 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 1.816 4.253 6.523 1.00 0.00 H new ATOM 557 N THR A 38 4.391 6.182 9.023 1.00 0.00 N ATOM 558 CA THR A 38 5.210 6.174 7.817 1.00 0.00 C ATOM 559 C THR A 38 5.613 4.754 7.436 1.00 0.00 C ATOM 560 O THR A 38 5.841 3.911 8.303 1.00 0.00 O ATOM 561 CB THR A 38 6.480 7.026 7.994 1.00 0.00 C ATOM 562 OG1 THR A 38 7.065 6.773 9.277 1.00 0.00 O ATOM 563 CG2 THR A 38 6.162 8.507 7.860 1.00 0.00 C ATOM 0 H THR A 38 4.651 5.478 9.714 1.00 0.00 H new ATOM 0 HA THR A 38 4.603 6.603 7.020 1.00 0.00 H new ATOM 0 HB THR A 38 7.187 6.750 7.212 1.00 0.00 H new ATOM 0 HG1 THR A 38 7.873 7.317 9.381 1.00 0.00 H new ATOM 0 HG21 THR A 38 7.075 9.088 7.989 1.00 0.00 H new ATOM 0 HG22 THR A 38 5.744 8.702 6.872 1.00 0.00 H new ATOM 0 HG23 THR A 38 5.438 8.794 8.623 1.00 0.00 H new ATOM 571 N GLN A 39 5.700 4.497 6.135 1.00 0.00 N ATOM 572 CA GLN A 39 6.077 3.178 5.641 1.00 0.00 C ATOM 573 C GLN A 39 6.801 3.284 4.303 1.00 0.00 C ATOM 574 O GLN A 39 6.895 4.365 3.721 1.00 0.00 O ATOM 575 CB GLN A 39 4.838 2.292 5.495 1.00 0.00 C ATOM 576 CG GLN A 39 3.774 2.881 4.583 1.00 0.00 C ATOM 577 CD GLN A 39 2.571 1.971 4.428 1.00 0.00 C ATOM 578 OE1 GLN A 39 2.073 1.409 5.404 1.00 0.00 O ATOM 579 NE2 GLN A 39 2.096 1.823 3.197 1.00 0.00 N ATOM 0 H GLN A 39 5.515 5.184 5.404 1.00 0.00 H new ATOM 0 HA GLN A 39 6.755 2.727 6.365 1.00 0.00 H new ATOM 0 HB2 GLN A 39 5.140 1.320 5.106 1.00 0.00 H new ATOM 0 HB3 GLN A 39 4.406 2.121 6.481 1.00 0.00 H new ATOM 0 HG2 GLN A 39 3.449 3.842 4.983 1.00 0.00 H new ATOM 0 HG3 GLN A 39 4.208 3.074 3.602 1.00 0.00 H new ATOM 0 HE21 GLN A 39 2.540 2.308 2.417 1.00 0.00 H new ATOM 0 HE22 GLN A 39 1.287 1.224 3.031 1.00 0.00 H new ATOM 588 N TYR A 40 7.312 2.156 3.822 1.00 0.00 N ATOM 589 CA TYR A 40 8.031 2.123 2.554 1.00 0.00 C ATOM 590 C TYR A 40 7.085 1.809 1.399 1.00 0.00 C ATOM 591 O TYR A 40 7.038 2.534 0.407 1.00 0.00 O ATOM 592 CB TYR A 40 9.153 1.084 2.606 1.00 0.00 C ATOM 593 CG TYR A 40 10.471 1.641 3.094 1.00 0.00 C ATOM 594 CD1 TYR A 40 10.522 2.521 4.168 1.00 0.00 C ATOM 595 CD2 TYR A 40 11.667 1.288 2.480 1.00 0.00 C ATOM 596 CE1 TYR A 40 11.724 3.032 4.617 1.00 0.00 C ATOM 597 CE2 TYR A 40 12.874 1.793 2.923 1.00 0.00 C ATOM 598 CZ TYR A 40 12.897 2.665 3.992 1.00 0.00 C ATOM 599 OH TYR A 40 14.097 3.172 4.435 1.00 0.00 O ATOM 0 H TYR A 40 7.242 1.253 4.291 1.00 0.00 H new ATOM 0 HA TYR A 40 8.465 3.109 2.386 1.00 0.00 H new ATOM 0 HB2 TYR A 40 8.849 0.266 3.259 1.00 0.00 H new ATOM 0 HB3 TYR A 40 9.293 0.662 1.611 1.00 0.00 H new ATOM 0 HD1 TYR A 40 9.605 2.811 4.660 1.00 0.00 H new ATOM 0 HD2 TYR A 40 11.652 0.607 1.642 1.00 0.00 H new ATOM 0 HE1 TYR A 40 11.745 3.715 5.453 1.00 0.00 H new ATOM 0 HE2 TYR A 40 13.794 1.507 2.435 1.00 0.00 H new ATOM 0 HH TYR A 40 14.111 4.143 4.301 1.00 0.00 H new ATOM 609 N GLU A 41 6.333 0.721 1.538 1.00 0.00 N ATOM 610 CA GLU A 41 5.388 0.310 0.507 1.00 0.00 C ATOM 611 C GLU A 41 4.375 1.416 0.225 1.00 0.00 C ATOM 612 O GLU A 41 3.594 1.794 1.098 1.00 0.00 O ATOM 613 CB GLU A 41 4.660 -0.967 0.931 1.00 0.00 C ATOM 614 CG GLU A 41 3.696 -1.495 -0.117 1.00 0.00 C ATOM 615 CD GLU A 41 3.519 -3.000 -0.043 1.00 0.00 C ATOM 616 OE1 GLU A 41 4.502 -3.696 0.288 1.00 0.00 O ATOM 617 OE2 GLU A 41 2.399 -3.480 -0.316 1.00 0.00 O ATOM 0 H GLU A 41 6.360 0.109 2.354 1.00 0.00 H new ATOM 0 HA GLU A 41 5.949 0.114 -0.406 1.00 0.00 H new ATOM 0 HB2 GLU A 41 5.397 -1.738 1.155 1.00 0.00 H new ATOM 0 HB3 GLU A 41 4.111 -0.773 1.852 1.00 0.00 H new ATOM 0 HG2 GLU A 41 2.727 -1.012 0.010 1.00 0.00 H new ATOM 0 HG3 GLU A 41 4.059 -1.224 -1.108 1.00 0.00 H new ATOM 624 N ASN A 42 4.395 1.930 -1.000 1.00 0.00 N ATOM 625 CA ASN A 42 3.479 2.994 -1.397 1.00 0.00 C ATOM 626 C ASN A 42 2.032 2.598 -1.119 1.00 0.00 C ATOM 627 O ASN A 42 1.624 1.455 -1.327 1.00 0.00 O ATOM 628 CB ASN A 42 3.655 3.318 -2.882 1.00 0.00 C ATOM 629 CG ASN A 42 3.150 4.704 -3.235 1.00 0.00 C ATOM 630 OD1 ASN A 42 3.927 5.654 -3.330 1.00 0.00 O ATOM 631 ND2 ASN A 42 1.843 4.824 -3.432 1.00 0.00 N ATOM 0 H ASN A 42 5.035 1.628 -1.735 1.00 0.00 H new ATOM 0 HA ASN A 42 3.714 3.881 -0.808 1.00 0.00 H new ATOM 0 HB2 ASN A 42 4.710 3.241 -3.145 1.00 0.00 H new ATOM 0 HB3 ASN A 42 3.122 2.577 -3.478 1.00 0.00 H new ATOM 0 HD21 ASN A 42 1.445 5.732 -3.673 1.00 0.00 H new ATOM 0 HD22 ASN A 42 1.237 4.009 -3.342 1.00 0.00 H new ATOM 638 N PRO A 43 1.237 3.565 -0.638 1.00 0.00 N ATOM 639 CA PRO A 43 -0.177 3.342 -0.323 1.00 0.00 C ATOM 640 C PRO A 43 -1.024 3.131 -1.573 1.00 0.00 C ATOM 641 O PRO A 43 -1.811 2.188 -1.651 1.00 0.00 O ATOM 642 CB PRO A 43 -0.589 4.632 0.391 1.00 0.00 C ATOM 643 CG PRO A 43 0.356 5.665 -0.118 1.00 0.00 C ATOM 644 CD PRO A 43 1.656 4.950 -0.366 1.00 0.00 C ATOM 0 HA PRO A 43 -0.324 2.442 0.274 1.00 0.00 H new ATOM 0 HB2 PRO A 43 -1.622 4.896 0.167 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -0.515 4.526 1.473 1.00 0.00 H new ATOM 0 HG2 PRO A 43 -0.020 6.120 -1.034 1.00 0.00 H new ATOM 0 HG3 PRO A 43 0.484 6.468 0.608 1.00 0.00 H new ATOM 0 HD2 PRO A 43 2.196 5.379 -1.210 1.00 0.00 H new ATOM 0 HD3 PRO A 43 2.317 5.007 0.498 1.00 0.00 H new ATOM 652 N VAL A 44 -0.858 4.017 -2.551 1.00 0.00 N ATOM 653 CA VAL A 44 -1.607 3.927 -3.799 1.00 0.00 C ATOM 654 C VAL A 44 -1.574 2.509 -4.358 1.00 0.00 C ATOM 655 O VAL A 44 -2.588 1.993 -4.832 1.00 0.00 O ATOM 656 CB VAL A 44 -1.051 4.897 -4.858 1.00 0.00 C ATOM 657 CG1 VAL A 44 -1.713 4.653 -6.205 1.00 0.00 C ATOM 658 CG2 VAL A 44 -1.244 6.339 -4.412 1.00 0.00 C ATOM 0 H VAL A 44 -0.212 4.805 -2.503 1.00 0.00 H new ATOM 0 HA VAL A 44 -2.637 4.201 -3.571 1.00 0.00 H new ATOM 0 HB VAL A 44 0.018 4.715 -4.968 1.00 0.00 H new ATOM 0 HG11 VAL A 44 -1.308 5.348 -6.941 1.00 0.00 H new ATOM 0 HG12 VAL A 44 -1.518 3.630 -6.526 1.00 0.00 H new ATOM 0 HG13 VAL A 44 -2.788 4.807 -6.115 1.00 0.00 H new ATOM 0 HG21 VAL A 44 -0.846 7.011 -5.172 1.00 0.00 H new ATOM 0 HG22 VAL A 44 -2.307 6.538 -4.273 1.00 0.00 H new ATOM 0 HG23 VAL A 44 -0.718 6.502 -3.471 1.00 0.00 H new ATOM 668 N LEU A 45 -0.404 1.882 -4.299 1.00 0.00 N ATOM 669 CA LEU A 45 -0.239 0.522 -4.800 1.00 0.00 C ATOM 670 C LEU A 45 -1.028 -0.470 -3.951 1.00 0.00 C ATOM 671 O LEU A 45 -1.715 -1.344 -4.478 1.00 0.00 O ATOM 672 CB LEU A 45 1.242 0.138 -4.810 1.00 0.00 C ATOM 673 CG LEU A 45 2.185 1.117 -5.509 1.00 0.00 C ATOM 674 CD1 LEU A 45 3.634 0.783 -5.191 1.00 0.00 C ATOM 675 CD2 LEU A 45 1.950 1.102 -7.013 1.00 0.00 C ATOM 0 H LEU A 45 0.444 2.294 -3.909 1.00 0.00 H new ATOM 0 HA LEU A 45 -0.624 0.487 -5.819 1.00 0.00 H new ATOM 0 HB2 LEU A 45 1.573 0.020 -3.778 1.00 0.00 H new ATOM 0 HB3 LEU A 45 1.341 -0.836 -5.290 1.00 0.00 H new ATOM 0 HG LEU A 45 1.976 2.120 -5.138 1.00 0.00 H new ATOM 0 HD11 LEU A 45 4.290 1.491 -5.698 1.00 0.00 H new ATOM 0 HD12 LEU A 45 3.794 0.846 -4.115 1.00 0.00 H new ATOM 0 HD13 LEU A 45 3.858 -0.228 -5.533 1.00 0.00 H new ATOM 0 HD21 LEU A 45 2.630 1.805 -7.495 1.00 0.00 H new ATOM 0 HD22 LEU A 45 2.131 0.099 -7.400 1.00 0.00 H new ATOM 0 HD23 LEU A 45 0.920 1.391 -7.223 1.00 0.00 H new ATOM 687 N GLU A 46 -0.925 -0.327 -2.633 1.00 0.00 N ATOM 688 CA GLU A 46 -1.630 -1.210 -1.712 1.00 0.00 C ATOM 689 C GLU A 46 -3.136 -1.155 -1.951 1.00 0.00 C ATOM 690 O GLU A 46 -3.741 -2.131 -2.395 1.00 0.00 O ATOM 691 CB GLU A 46 -1.319 -0.826 -0.264 1.00 0.00 C ATOM 692 CG GLU A 46 -2.350 -1.327 0.734 1.00 0.00 C ATOM 693 CD GLU A 46 -1.759 -1.576 2.108 1.00 0.00 C ATOM 694 OE1 GLU A 46 -0.838 -0.830 2.502 1.00 0.00 O ATOM 695 OE2 GLU A 46 -2.217 -2.517 2.789 1.00 0.00 O ATOM 0 H GLU A 46 -0.360 0.392 -2.180 1.00 0.00 H new ATOM 0 HA GLU A 46 -1.287 -2.229 -1.892 1.00 0.00 H new ATOM 0 HB2 GLU A 46 -0.341 -1.224 0.006 1.00 0.00 H new ATOM 0 HB3 GLU A 46 -1.253 0.260 -0.191 1.00 0.00 H new ATOM 0 HG2 GLU A 46 -3.155 -0.597 0.816 1.00 0.00 H new ATOM 0 HG3 GLU A 46 -2.793 -2.250 0.360 1.00 0.00 H new ATOM 702 N ALA A 47 -3.735 -0.007 -1.654 1.00 0.00 N ATOM 703 CA ALA A 47 -5.170 0.176 -1.838 1.00 0.00 C ATOM 704 C ALA A 47 -5.612 -0.300 -3.217 1.00 0.00 C ATOM 705 O ALA A 47 -6.496 -1.149 -3.339 1.00 0.00 O ATOM 706 CB ALA A 47 -5.545 1.637 -1.637 1.00 0.00 C ATOM 0 H ALA A 47 -3.249 0.811 -1.285 1.00 0.00 H new ATOM 0 HA ALA A 47 -5.687 -0.427 -1.092 1.00 0.00 H new ATOM 0 HB1 ALA A 47 -6.619 1.760 -1.777 1.00 0.00 H new ATOM 0 HB2 ALA A 47 -5.273 1.947 -0.628 1.00 0.00 H new ATOM 0 HB3 ALA A 47 -5.012 2.252 -2.362 1.00 0.00 H new ATOM 712 N LYS A 48 -4.992 0.251 -4.255 1.00 0.00 N ATOM 713 CA LYS A 48 -5.320 -0.118 -5.627 1.00 0.00 C ATOM 714 C LYS A 48 -5.110 -1.612 -5.854 1.00 0.00 C ATOM 715 O LYS A 48 -5.667 -2.192 -6.786 1.00 0.00 O ATOM 716 CB LYS A 48 -4.465 0.683 -6.611 1.00 0.00 C ATOM 717 CG LYS A 48 -3.125 0.037 -6.919 1.00 0.00 C ATOM 718 CD LYS A 48 -2.343 0.836 -7.948 1.00 0.00 C ATOM 719 CE LYS A 48 -2.939 0.686 -9.339 1.00 0.00 C ATOM 720 NZ LYS A 48 -2.485 -0.567 -10.005 1.00 0.00 N ATOM 0 H LYS A 48 -4.259 0.955 -4.172 1.00 0.00 H new ATOM 0 HA LYS A 48 -6.372 0.113 -5.797 1.00 0.00 H new ATOM 0 HB2 LYS A 48 -5.019 0.811 -7.541 1.00 0.00 H new ATOM 0 HB3 LYS A 48 -4.293 1.679 -6.203 1.00 0.00 H new ATOM 0 HG2 LYS A 48 -2.541 -0.047 -6.002 1.00 0.00 H new ATOM 0 HG3 LYS A 48 -3.285 -0.976 -7.289 1.00 0.00 H new ATOM 0 HD2 LYS A 48 -2.337 1.889 -7.665 1.00 0.00 H new ATOM 0 HD3 LYS A 48 -1.305 0.502 -7.958 1.00 0.00 H new ATOM 0 HE2 LYS A 48 -4.027 0.687 -9.270 1.00 0.00 H new ATOM 0 HE3 LYS A 48 -2.657 1.544 -9.949 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 -2.913 -0.632 -10.951 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 -1.449 -0.557 -10.094 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 -2.776 -1.388 -9.436 1.00 0.00 H new ATOM 734 N ARG A 49 -4.305 -2.229 -4.995 1.00 0.00 N ATOM 735 CA ARG A 49 -4.023 -3.655 -5.102 1.00 0.00 C ATOM 736 C ARG A 49 -5.080 -4.475 -4.369 1.00 0.00 C ATOM 737 O ARG A 49 -5.453 -5.563 -4.808 1.00 0.00 O ATOM 738 CB ARG A 49 -2.637 -3.966 -4.535 1.00 0.00 C ATOM 739 CG ARG A 49 -2.287 -5.446 -4.557 1.00 0.00 C ATOM 740 CD ARG A 49 -0.814 -5.675 -4.258 1.00 0.00 C ATOM 741 NE ARG A 49 -0.363 -6.991 -4.703 1.00 0.00 N ATOM 742 CZ ARG A 49 0.806 -7.521 -4.363 1.00 0.00 C ATOM 743 NH1 ARG A 49 1.638 -6.851 -3.577 1.00 0.00 N ATOM 744 NH2 ARG A 49 1.145 -8.724 -4.808 1.00 0.00 N ATOM 0 H ARG A 49 -3.837 -1.764 -4.217 1.00 0.00 H new ATOM 0 HA ARG A 49 -4.046 -3.926 -6.158 1.00 0.00 H new ATOM 0 HB2 ARG A 49 -1.889 -3.416 -5.106 1.00 0.00 H new ATOM 0 HB3 ARG A 49 -2.584 -3.604 -3.508 1.00 0.00 H new ATOM 0 HG2 ARG A 49 -2.895 -5.976 -3.823 1.00 0.00 H new ATOM 0 HG3 ARG A 49 -2.530 -5.864 -5.534 1.00 0.00 H new ATOM 0 HD2 ARG A 49 -0.220 -4.903 -4.748 1.00 0.00 H new ATOM 0 HD3 ARG A 49 -0.642 -5.576 -3.186 1.00 0.00 H new ATOM 0 HE ARG A 49 -0.980 -7.533 -5.308 1.00 0.00 H new ATOM 0 HH11 ARG A 49 1.380 -5.926 -3.232 1.00 0.00 H new ATOM 0 HH12 ARG A 49 2.535 -7.260 -3.317 1.00 0.00 H new ATOM 0 HH21 ARG A 49 0.507 -9.243 -5.412 1.00 0.00 H new ATOM 0 HH22 ARG A 49 2.043 -9.130 -4.546 1.00 0.00 H new ATOM 758 N LYS A 50 -5.559 -3.946 -3.248 1.00 0.00 N ATOM 759 CA LYS A 50 -6.573 -4.628 -2.452 1.00 0.00 C ATOM 760 C LYS A 50 -7.975 -4.240 -2.911 1.00 0.00 C ATOM 761 O LYS A 50 -8.961 -4.877 -2.538 1.00 0.00 O ATOM 762 CB LYS A 50 -6.399 -4.291 -0.970 1.00 0.00 C ATOM 763 CG LYS A 50 -6.300 -2.801 -0.692 1.00 0.00 C ATOM 764 CD LYS A 50 -6.659 -2.477 0.749 1.00 0.00 C ATOM 765 CE LYS A 50 -5.596 -2.979 1.714 1.00 0.00 C ATOM 766 NZ LYS A 50 -5.953 -2.690 3.131 1.00 0.00 N ATOM 0 H LYS A 50 -5.261 -3.047 -2.870 1.00 0.00 H new ATOM 0 HA LYS A 50 -6.448 -5.702 -2.591 1.00 0.00 H new ATOM 0 HB2 LYS A 50 -7.241 -4.701 -0.412 1.00 0.00 H new ATOM 0 HB3 LYS A 50 -5.500 -4.782 -0.598 1.00 0.00 H new ATOM 0 HG2 LYS A 50 -5.287 -2.457 -0.902 1.00 0.00 H new ATOM 0 HG3 LYS A 50 -6.966 -2.260 -1.364 1.00 0.00 H new ATOM 0 HD2 LYS A 50 -6.775 -1.399 0.863 1.00 0.00 H new ATOM 0 HD3 LYS A 50 -7.619 -2.929 0.996 1.00 0.00 H new ATOM 0 HE2 LYS A 50 -5.466 -4.053 1.584 1.00 0.00 H new ATOM 0 HE3 LYS A 50 -4.640 -2.511 1.477 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 -5.204 -3.047 3.758 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 -6.053 -1.663 3.261 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 -6.852 -3.157 3.365 1.00 0.00 H new