USER MOD reduce.3.24.130724 H: found=0, std=0, add=233, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 234 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 436 THR OG1 : rot 180:sc= 0.00377 USER MOD Set 1.2: A 450 ASN : amide:sc= 0.605 K(o=0.61,f=-0.99) USER MOD Set 2.1: A 449 ASN : amide:sc= -2.37! C(o=-1.9!,f=-9!) USER MOD Set 2.2: A 452 THR OG1 : rot -173:sc= 0.428 USER MOD Set 3.1: A 439 LYS NZ :NH3+ -176:sc= 0.425 (180deg=0) USER MOD Set 3.2: A 445 THR OG1 : rot 180:sc= 0.421 USER MOD Set 3.3: A 447 TYR OH : rot 180:sc= 0 USER MOD Single : A 438 TYR OH : rot 180:sc= 0 USER MOD Single : A 440 THR OG1 : rot 118:sc= 0.238 USER MOD Single : A 444 LYS NZ :NH3+ -156:sc= 1.22 (180deg=0.877) USER MOD Single : A 446 TYR OH : rot 69:sc= 0.384 USER MOD Single : A 448 TYR OH : rot 180:sc= -1.59! USER MOD Single : A 455 SER OG : rot 180:sc= 0 USER MOD Single : A 456 THR OG1 : rot 180:sc= 0 USER MOD Single : A 459 LYS NZ :NH3+ 139:sc= 1.35 (180deg=1.01) USER MOD Single : A 461 GLN : amide:sc= -2.24! K(o=-2.2!,f=-0.5) USER MOD ----------------------------------------------------------------- ATOM 71 N GLU A 434 -8.093 0.991 0.743 1.00 15.00 N ATOM 72 CA GLU A 434 -8.085 -0.279 0.017 1.00 15.00 C ATOM 73 C GLU A 434 -6.749 -0.991 0.201 1.00 15.00 C ATOM 74 O GLU A 434 -6.666 -2.221 0.149 1.00 15.00 O ATOM 75 CB GLU A 434 -8.334 -0.060 -1.478 1.00 15.00 C ATOM 76 CG GLU A 434 -8.596 -1.345 -2.235 1.00 15.00 C ATOM 77 CD GLU A 434 -9.906 -1.988 -1.839 1.00 15.00 C ATOM 78 OE1 GLU A 434 -9.926 -2.756 -0.860 1.00 15.00 O ATOM 79 OE2 GLU A 434 -10.923 -1.717 -2.507 1.00 15.00 O ATOM 0 HA GLU A 434 -8.887 -0.895 0.424 1.00 15.00 H new ATOM 0 HB2 GLU A 434 -9.186 0.608 -1.604 1.00 15.00 H new ATOM 0 HB3 GLU A 434 -7.470 0.441 -1.914 1.00 15.00 H new ATOM 0 HG2 GLU A 434 -8.604 -1.138 -3.305 1.00 15.00 H new ATOM 0 HG3 GLU A 434 -7.780 -2.045 -2.052 1.00 15.00 H new ATOM 86 N TRP A 435 -5.702 -0.205 0.386 1.00 15.00 N ATOM 87 CA TRP A 435 -4.387 -0.758 0.621 1.00 15.00 C ATOM 88 C TRP A 435 -3.966 -0.523 2.054 1.00 15.00 C ATOM 89 O TRP A 435 -4.166 0.554 2.612 1.00 15.00 O ATOM 90 CB TRP A 435 -3.326 -0.147 -0.281 1.00 15.00 C ATOM 91 CG TRP A 435 -3.569 -0.295 -1.761 1.00 15.00 C ATOM 92 CD1 TRP A 435 -4.548 0.305 -2.509 1.00 15.00 C ATOM 93 CD2 TRP A 435 -2.784 -1.062 -2.683 1.00 15.00 C ATOM 94 NE1 TRP A 435 -4.424 -0.062 -3.826 1.00 15.00 N ATOM 95 CE2 TRP A 435 -3.352 -0.895 -3.960 1.00 15.00 C ATOM 96 CE3 TRP A 435 -1.662 -1.879 -2.556 1.00 15.00 C ATOM 97 CZ2 TRP A 435 -2.833 -1.509 -5.097 1.00 15.00 C ATOM 98 CZ3 TRP A 435 -1.148 -2.489 -3.682 1.00 15.00 C ATOM 99 CH2 TRP A 435 -1.734 -2.301 -4.940 1.00 15.00 C ATOM 0 H TRP A 435 -5.740 0.814 0.377 1.00 15.00 H new ATOM 0 HA TRP A 435 -4.462 -1.823 0.403 1.00 15.00 H new ATOM 0 HB2 TRP A 435 -3.244 0.915 -0.048 1.00 15.00 H new ATOM 0 HB3 TRP A 435 -2.365 -0.601 -0.041 1.00 15.00 H new ATOM 0 HD1 TRP A 435 -5.306 0.969 -2.120 1.00 15.00 H new ATOM 0 HE1 TRP A 435 -5.036 0.240 -4.584 1.00 15.00 H new ATOM 0 HE3 TRP A 435 -1.202 -2.032 -1.591 1.00 15.00 H new ATOM 0 HZ2 TRP A 435 -3.284 -1.363 -6.067 1.00 15.00 H new ATOM 0 HZ3 TRP A 435 -0.278 -3.123 -3.592 1.00 15.00 H new ATOM 0 HH2 TRP A 435 -1.308 -2.792 -5.802 1.00 15.00 H new ATOM 110 N THR A 436 -3.352 -1.530 2.609 1.00 15.00 N ATOM 111 CA THR A 436 -2.815 -1.487 3.943 1.00 15.00 C ATOM 112 C THR A 436 -1.304 -1.265 3.882 1.00 15.00 C ATOM 113 O THR A 436 -0.647 -1.757 2.965 1.00 15.00 O ATOM 114 CB THR A 436 -3.115 -2.826 4.604 1.00 15.00 C ATOM 115 OG1 THR A 436 -4.532 -3.059 4.591 1.00 15.00 O ATOM 116 CG2 THR A 436 -2.592 -2.892 6.032 1.00 15.00 C ATOM 0 H THR A 436 -3.207 -2.423 2.138 1.00 15.00 H new ATOM 0 HA THR A 436 -3.262 -0.672 4.512 1.00 15.00 H new ATOM 0 HB THR A 436 -2.602 -3.601 4.034 1.00 15.00 H new ATOM 0 HG1 THR A 436 -4.726 -3.921 5.015 1.00 15.00 H new ATOM 0 HG21 THR A 436 -2.830 -3.865 6.462 1.00 15.00 H new ATOM 0 HG22 THR A 436 -1.511 -2.750 6.031 1.00 15.00 H new ATOM 0 HG23 THR A 436 -3.060 -2.108 6.628 1.00 15.00 H new ATOM 124 N GLU A 437 -0.749 -0.532 4.834 1.00 15.00 N ATOM 125 CA GLU A 437 0.677 -0.255 4.825 1.00 15.00 C ATOM 126 C GLU A 437 1.355 -0.758 6.101 1.00 15.00 C ATOM 127 O GLU A 437 0.849 -0.579 7.205 1.00 15.00 O ATOM 128 CB GLU A 437 0.934 1.249 4.644 1.00 15.00 C ATOM 129 CG GLU A 437 0.557 2.121 5.834 1.00 15.00 C ATOM 130 CD GLU A 437 -0.935 2.169 6.105 1.00 15.00 C ATOM 131 OE1 GLU A 437 -1.445 1.281 6.818 1.00 15.00 O ATOM 132 OE2 GLU A 437 -1.603 3.102 5.613 1.00 15.00 O ATOM 0 H GLU A 437 -1.259 -0.122 5.616 1.00 15.00 H new ATOM 0 HA GLU A 437 1.111 -0.792 3.981 1.00 15.00 H new ATOM 0 HB2 GLU A 437 1.992 1.397 4.427 1.00 15.00 H new ATOM 0 HB3 GLU A 437 0.379 1.593 3.772 1.00 15.00 H new ATOM 0 HG2 GLU A 437 1.067 1.749 6.722 1.00 15.00 H new ATOM 0 HG3 GLU A 437 0.919 3.134 5.660 1.00 15.00 H new ATOM 139 N TYR A 438 2.499 -1.401 5.933 1.00 15.00 N ATOM 140 CA TYR A 438 3.341 -1.804 7.056 1.00 15.00 C ATOM 141 C TYR A 438 4.778 -1.410 6.766 1.00 15.00 C ATOM 142 O TYR A 438 5.265 -1.643 5.660 1.00 15.00 O ATOM 143 CB TYR A 438 3.292 -3.317 7.281 1.00 15.00 C ATOM 144 CG TYR A 438 1.940 -3.864 7.684 1.00 15.00 C ATOM 145 CD1 TYR A 438 1.464 -3.708 8.979 1.00 15.00 C ATOM 146 CD2 TYR A 438 1.151 -4.556 6.775 1.00 15.00 C ATOM 147 CE1 TYR A 438 0.241 -4.224 9.357 1.00 15.00 C ATOM 148 CE2 TYR A 438 -0.076 -5.074 7.144 1.00 15.00 C ATOM 149 CZ TYR A 438 -0.527 -4.905 8.437 1.00 15.00 C ATOM 150 OH TYR A 438 -1.747 -5.422 8.811 1.00 15.00 O ATOM 0 H TYR A 438 2.872 -1.659 5.020 1.00 15.00 H new ATOM 0 HA TYR A 438 2.969 -1.305 7.951 1.00 15.00 H new ATOM 0 HB2 TYR A 438 3.609 -3.815 6.365 1.00 15.00 H new ATOM 0 HB3 TYR A 438 4.016 -3.577 8.053 1.00 15.00 H new ATOM 0 HD1 TYR A 438 2.061 -3.174 9.703 1.00 15.00 H new ATOM 0 HD2 TYR A 438 1.502 -4.692 5.763 1.00 15.00 H new ATOM 0 HE1 TYR A 438 -0.113 -4.095 10.369 1.00 15.00 H new ATOM 0 HE2 TYR A 438 -0.679 -5.608 6.424 1.00 15.00 H new ATOM 0 HH TYR A 438 -2.161 -5.871 8.045 1.00 15.00 H new ATOM 160 N LYS A 439 5.466 -0.835 7.747 1.00 15.00 N ATOM 161 CA LYS A 439 6.863 -0.460 7.553 1.00 15.00 C ATOM 162 C LYS A 439 7.744 -1.636 7.958 1.00 15.00 C ATOM 163 O LYS A 439 7.850 -1.989 9.133 1.00 15.00 O ATOM 164 CB LYS A 439 7.239 0.817 8.333 1.00 15.00 C ATOM 165 CG LYS A 439 8.567 1.459 7.896 1.00 15.00 C ATOM 166 CD LYS A 439 8.437 2.311 6.618 1.00 15.00 C ATOM 167 CE LYS A 439 7.721 3.628 6.865 1.00 15.00 C ATOM 168 NZ LYS A 439 7.420 4.357 5.601 1.00 15.00 N ATOM 0 H LYS A 439 5.088 -0.621 8.670 1.00 15.00 H new ATOM 0 HA LYS A 439 7.021 -0.226 6.500 1.00 15.00 H new ATOM 0 HB2 LYS A 439 6.440 1.549 8.216 1.00 15.00 H new ATOM 0 HB3 LYS A 439 7.298 0.576 9.394 1.00 15.00 H new ATOM 0 HG2 LYS A 439 8.945 2.084 8.705 1.00 15.00 H new ATOM 0 HG3 LYS A 439 9.305 0.674 7.729 1.00 15.00 H new ATOM 0 HD2 LYS A 439 9.430 2.511 6.217 1.00 15.00 H new ATOM 0 HD3 LYS A 439 7.896 1.744 5.861 1.00 15.00 H new ATOM 0 HE2 LYS A 439 6.792 3.438 7.402 1.00 15.00 H new ATOM 0 HE3 LYS A 439 8.337 4.258 7.507 1.00 15.00 H new ATOM 0 HZ1 LYS A 439 6.993 5.279 5.825 1.00 15.00 H new ATOM 0 HZ2 LYS A 439 8.300 4.504 5.067 1.00 15.00 H new ATOM 0 HZ3 LYS A 439 6.756 3.798 5.028 1.00 15.00 H new ATOM 182 N THR A 440 8.343 -2.242 6.955 1.00 15.00 N ATOM 183 CA THR A 440 9.112 -3.457 7.098 1.00 15.00 C ATOM 184 C THR A 440 10.570 -3.140 7.389 1.00 15.00 C ATOM 185 O THR A 440 11.041 -2.061 7.047 1.00 15.00 O ATOM 186 CB THR A 440 8.978 -4.332 5.840 1.00 15.00 C ATOM 187 OG1 THR A 440 9.016 -3.517 4.665 1.00 15.00 O ATOM 188 CG2 THR A 440 7.668 -5.092 5.861 1.00 15.00 C ATOM 0 H THR A 440 8.307 -1.895 5.997 1.00 15.00 H new ATOM 0 HA THR A 440 8.715 -4.018 7.944 1.00 15.00 H new ATOM 0 HB THR A 440 9.809 -5.037 5.829 1.00 15.00 H new ATOM 0 HG1 THR A 440 9.788 -3.769 4.117 1.00 15.00 H new ATOM 0 HG21 THR A 440 7.589 -5.706 4.964 1.00 15.00 H new ATOM 0 HG22 THR A 440 7.633 -5.732 6.743 1.00 15.00 H new ATOM 0 HG23 THR A 440 6.838 -4.386 5.891 1.00 15.00 H new ATOM 196 N ALA A 441 11.231 -4.048 8.110 1.00 15.00 N ATOM 197 CA ALA A 441 12.607 -3.867 8.606 1.00 15.00 C ATOM 198 C ALA A 441 13.636 -3.401 7.551 1.00 15.00 C ATOM 199 O ALA A 441 14.808 -3.211 7.879 1.00 15.00 O ATOM 200 CB ALA A 441 13.085 -5.159 9.248 1.00 15.00 C ATOM 0 H ALA A 441 10.824 -4.945 8.373 1.00 15.00 H new ATOM 0 HA ALA A 441 12.551 -3.053 9.329 1.00 15.00 H new ATOM 0 HB1 ALA A 441 14.103 -5.028 9.616 1.00 15.00 H new ATOM 0 HB2 ALA A 441 12.429 -5.416 10.080 1.00 15.00 H new ATOM 0 HB3 ALA A 441 13.067 -5.961 8.510 1.00 15.00 H new ATOM 206 N ASP A 442 13.227 -3.234 6.298 1.00 15.00 N ATOM 207 CA ASP A 442 14.085 -2.590 5.300 1.00 15.00 C ATOM 208 C ASP A 442 13.972 -1.074 5.433 1.00 15.00 C ATOM 209 O ASP A 442 14.640 -0.320 4.725 1.00 15.00 O ATOM 210 CB ASP A 442 13.715 -3.017 3.878 1.00 15.00 C ATOM 211 CG ASP A 442 12.299 -2.642 3.509 1.00 15.00 C ATOM 212 OD1 ASP A 442 11.385 -3.417 3.843 1.00 15.00 O ATOM 213 OD2 ASP A 442 12.098 -1.580 2.885 1.00 15.00 O ATOM 0 H ASP A 442 12.316 -3.531 5.948 1.00 15.00 H new ATOM 0 HA ASP A 442 15.113 -2.903 5.484 1.00 15.00 H new ATOM 0 HB2 ASP A 442 14.405 -2.554 3.172 1.00 15.00 H new ATOM 0 HB3 ASP A 442 13.838 -4.096 3.783 1.00 15.00 H new ATOM 218 N GLY A 443 13.124 -0.653 6.363 1.00 15.00 N ATOM 219 CA GLY A 443 12.971 0.748 6.686 1.00 15.00 C ATOM 220 C GLY A 443 11.907 1.457 5.873 1.00 15.00 C ATOM 221 O GLY A 443 11.878 2.691 5.847 1.00 15.00 O ATOM 0 H GLY A 443 12.528 -1.275 6.909 1.00 15.00 H new ATOM 0 HA2 GLY A 443 12.727 0.841 7.744 1.00 15.00 H new ATOM 0 HA3 GLY A 443 13.926 1.252 6.533 1.00 15.00 H new ATOM 225 N LYS A 444 11.014 0.714 5.214 1.00 15.00 N ATOM 226 CA LYS A 444 9.919 1.366 4.501 1.00 15.00 C ATOM 227 C LYS A 444 8.635 0.530 4.488 1.00 15.00 C ATOM 228 O LYS A 444 8.614 -0.627 4.885 1.00 15.00 O ATOM 229 CB LYS A 444 10.183 1.571 3.092 1.00 15.00 C ATOM 230 CG LYS A 444 11.642 1.761 2.693 1.00 15.00 C ATOM 231 CD LYS A 444 11.795 2.026 1.202 1.00 15.00 C ATOM 232 CE LYS A 444 11.351 0.838 0.362 1.00 15.00 C ATOM 233 NZ LYS A 444 12.209 -0.361 0.573 1.00 15.00 N ATOM 0 H LYS A 444 11.026 -0.305 5.160 1.00 15.00 H new ATOM 0 HA LYS A 444 9.815 2.305 5.045 1.00 15.00 H new ATOM 0 HB2 LYS A 444 9.788 0.716 2.543 1.00 15.00 H new ATOM 0 HB3 LYS A 444 9.623 2.447 2.764 1.00 15.00 H new ATOM 0 HG2 LYS A 444 12.066 2.593 3.255 1.00 15.00 H new ATOM 0 HG3 LYS A 444 12.211 0.871 2.963 1.00 15.00 H new ATOM 0 HD2 LYS A 444 11.208 2.903 0.928 1.00 15.00 H new ATOM 0 HD3 LYS A 444 12.837 2.257 0.980 1.00 15.00 H new ATOM 0 HE2 LYS A 444 10.318 0.590 0.607 1.00 15.00 H new ATOM 0 HE3 LYS A 444 11.371 1.114 -0.692 1.00 15.00 H new ATOM 0 HZ1 LYS A 444 12.152 -0.980 -0.261 1.00 15.00 H new ATOM 0 HZ2 LYS A 444 13.195 -0.062 0.716 1.00 15.00 H new ATOM 0 HZ3 LYS A 444 11.880 -0.880 1.412 1.00 15.00 H new ATOM 247 N THR A 445 7.569 1.162 3.987 1.00 15.00 N ATOM 248 CA THR A 445 6.238 0.578 3.983 1.00 15.00 C ATOM 249 C THR A 445 5.889 -0.026 2.644 1.00 15.00 C ATOM 250 O THR A 445 6.174 0.545 1.591 1.00 15.00 O ATOM 251 CB THR A 445 5.150 1.613 4.317 1.00 15.00 C ATOM 252 OG1 THR A 445 5.472 2.884 3.736 1.00 15.00 O ATOM 253 CG2 THR A 445 4.956 1.775 5.812 1.00 15.00 C ATOM 0 H THR A 445 7.612 2.094 3.574 1.00 15.00 H new ATOM 0 HA THR A 445 6.264 -0.197 4.749 1.00 15.00 H new ATOM 0 HB THR A 445 4.217 1.241 3.895 1.00 15.00 H new ATOM 0 HG1 THR A 445 4.770 3.531 3.956 1.00 15.00 H new ATOM 0 HG21 THR A 445 4.178 2.515 6.000 1.00 15.00 H new ATOM 0 HG22 THR A 445 4.660 0.820 6.246 1.00 15.00 H new ATOM 0 HG23 THR A 445 5.890 2.106 6.266 1.00 15.00 H new ATOM 261 N TYR A 446 5.235 -1.162 2.702 1.00 15.00 N ATOM 262 CA TYR A 446 4.744 -1.823 1.513 1.00 15.00 C ATOM 263 C TYR A 446 3.227 -1.765 1.539 1.00 15.00 C ATOM 264 O TYR A 446 2.622 -1.788 2.615 1.00 15.00 O ATOM 265 CB TYR A 446 5.238 -3.275 1.433 1.00 15.00 C ATOM 266 CG TYR A 446 4.531 -4.243 2.361 1.00 15.00 C ATOM 267 CD1 TYR A 446 4.999 -4.475 3.646 1.00 15.00 C ATOM 268 CD2 TYR A 446 3.396 -4.926 1.946 1.00 15.00 C ATOM 269 CE1 TYR A 446 4.359 -5.366 4.489 1.00 15.00 C ATOM 270 CE2 TYR A 446 2.749 -5.815 2.781 1.00 15.00 C ATOM 271 CZ TYR A 446 3.234 -6.031 4.051 1.00 15.00 C ATOM 272 OH TYR A 446 2.592 -6.917 4.887 1.00 15.00 O ATOM 0 H TYR A 446 5.028 -1.654 3.571 1.00 15.00 H new ATOM 0 HA TYR A 446 5.125 -1.316 0.626 1.00 15.00 H new ATOM 0 HB2 TYR A 446 5.122 -3.627 0.408 1.00 15.00 H new ATOM 0 HB3 TYR A 446 6.305 -3.293 1.657 1.00 15.00 H new ATOM 0 HD1 TYR A 446 5.877 -3.952 3.994 1.00 15.00 H new ATOM 0 HD2 TYR A 446 3.012 -4.759 0.951 1.00 15.00 H new ATOM 0 HE1 TYR A 446 4.739 -5.540 5.485 1.00 15.00 H new ATOM 0 HE2 TYR A 446 1.868 -6.338 2.440 1.00 15.00 H new ATOM 0 HH TYR A 446 2.172 -6.426 5.624 1.00 15.00 H new ATOM 282 N TYR A 447 2.612 -1.689 0.373 1.00 15.00 N ATOM 283 CA TYR A 447 1.174 -1.519 0.301 1.00 15.00 C ATOM 284 C TYR A 447 0.495 -2.793 -0.183 1.00 15.00 C ATOM 285 O TYR A 447 0.829 -3.332 -1.237 1.00 15.00 O ATOM 286 CB TYR A 447 0.847 -0.316 -0.588 1.00 15.00 C ATOM 287 CG TYR A 447 1.481 0.958 -0.071 1.00 15.00 C ATOM 288 CD1 TYR A 447 1.191 1.417 1.208 1.00 15.00 C ATOM 289 CD2 TYR A 447 2.384 1.683 -0.840 1.00 15.00 C ATOM 290 CE1 TYR A 447 1.778 2.562 1.706 1.00 15.00 C ATOM 291 CE2 TYR A 447 2.981 2.831 -0.343 1.00 15.00 C ATOM 292 CZ TYR A 447 2.671 3.264 0.932 1.00 15.00 C ATOM 293 OH TYR A 447 3.265 4.401 1.435 1.00 15.00 O ATOM 0 H TYR A 447 3.082 -1.742 -0.531 1.00 15.00 H new ATOM 0 HA TYR A 447 0.783 -1.321 1.299 1.00 15.00 H new ATOM 0 HB2 TYR A 447 1.196 -0.509 -1.603 1.00 15.00 H new ATOM 0 HB3 TYR A 447 -0.234 -0.188 -0.642 1.00 15.00 H new ATOM 0 HD1 TYR A 447 0.494 0.868 1.823 1.00 15.00 H new ATOM 0 HD2 TYR A 447 2.624 1.347 -1.838 1.00 15.00 H new ATOM 0 HE1 TYR A 447 1.537 2.906 2.701 1.00 15.00 H new ATOM 0 HE2 TYR A 447 3.684 3.384 -0.949 1.00 15.00 H new ATOM 0 HH TYR A 447 3.871 4.778 0.763 1.00 15.00 H new ATOM 303 N TYR A 448 -0.450 -3.261 0.618 1.00 15.00 N ATOM 304 CA TYR A 448 -1.178 -4.496 0.363 1.00 15.00 C ATOM 305 C TYR A 448 -2.624 -4.193 -0.032 1.00 15.00 C ATOM 306 O TYR A 448 -3.376 -3.610 0.744 1.00 15.00 O ATOM 307 CB TYR A 448 -1.124 -5.372 1.627 1.00 15.00 C ATOM 308 CG TYR A 448 -2.132 -6.502 1.674 1.00 15.00 C ATOM 309 CD1 TYR A 448 -1.883 -7.720 1.056 1.00 15.00 C ATOM 310 CD2 TYR A 448 -3.330 -6.348 2.360 1.00 15.00 C ATOM 311 CE1 TYR A 448 -2.804 -8.749 1.116 1.00 15.00 C ATOM 312 CE2 TYR A 448 -4.251 -7.372 2.426 1.00 15.00 C ATOM 313 CZ TYR A 448 -3.986 -8.568 1.804 1.00 15.00 C ATOM 314 OH TYR A 448 -4.907 -9.591 1.871 1.00 15.00 O ATOM 0 H TYR A 448 -0.737 -2.788 1.475 1.00 15.00 H new ATOM 0 HA TYR A 448 -0.717 -5.032 -0.467 1.00 15.00 H new ATOM 0 HB2 TYR A 448 -0.123 -5.796 1.713 1.00 15.00 H new ATOM 0 HB3 TYR A 448 -1.276 -4.734 2.498 1.00 15.00 H new ATOM 0 HD1 TYR A 448 -0.956 -7.866 0.521 1.00 15.00 H new ATOM 0 HD2 TYR A 448 -3.544 -5.410 2.850 1.00 15.00 H new ATOM 0 HE1 TYR A 448 -2.599 -9.690 0.627 1.00 15.00 H new ATOM 0 HE2 TYR A 448 -5.177 -7.234 2.964 1.00 15.00 H new ATOM 0 HH TYR A 448 -5.683 -9.299 2.394 1.00 15.00 H new ATOM 324 N ASN A 449 -3.005 -4.581 -1.241 1.00 15.00 N ATOM 325 CA ASN A 449 -4.362 -4.352 -1.727 1.00 15.00 C ATOM 326 C ASN A 449 -5.253 -5.527 -1.376 1.00 15.00 C ATOM 327 O ASN A 449 -4.950 -6.668 -1.727 1.00 15.00 O ATOM 328 CB ASN A 449 -4.372 -4.134 -3.240 1.00 15.00 C ATOM 329 CG ASN A 449 -5.767 -3.872 -3.772 1.00 15.00 C ATOM 330 OD1 ASN A 449 -6.482 -4.796 -4.145 1.00 15.00 O ATOM 331 ND2 ASN A 449 -6.174 -2.616 -3.790 1.00 15.00 N ATOM 0 H ASN A 449 -2.394 -5.056 -1.905 1.00 15.00 H new ATOM 0 HA ASN A 449 -4.744 -3.453 -1.243 1.00 15.00 H new ATOM 0 HB2 ASN A 449 -3.726 -3.292 -3.488 1.00 15.00 H new ATOM 0 HB3 ASN A 449 -3.955 -5.011 -3.734 1.00 15.00 H new ATOM 0 HD21 ASN A 449 -7.111 -2.388 -4.122 1.00 15.00 H new ATOM 0 HD22 ASN A 449 -5.551 -1.873 -3.472 1.00 15.00 H new ATOM 338 N ASN A 450 -6.369 -5.221 -0.721 1.00 15.00 N ATOM 339 CA ASN A 450 -7.266 -6.236 -0.173 1.00 15.00 C ATOM 340 C ASN A 450 -8.208 -6.825 -1.224 1.00 15.00 C ATOM 341 O ASN A 450 -9.028 -7.683 -0.906 1.00 15.00 O ATOM 342 CB ASN A 450 -8.097 -5.645 0.974 1.00 15.00 C ATOM 343 CG ASN A 450 -7.271 -5.331 2.209 1.00 15.00 C ATOM 344 OD1 ASN A 450 -7.104 -6.179 3.086 1.00 15.00 O ATOM 345 ND2 ASN A 450 -6.757 -4.112 2.290 1.00 15.00 N ATOM 0 H ASN A 450 -6.678 -4.263 -0.555 1.00 15.00 H new ATOM 0 HA ASN A 450 -6.633 -7.044 0.194 1.00 15.00 H new ATOM 0 HB2 ASN A 450 -8.584 -4.733 0.629 1.00 15.00 H new ATOM 0 HB3 ASN A 450 -8.887 -6.347 1.241 1.00 15.00 H new ATOM 0 HD21 ASN A 450 -6.199 -3.847 3.102 1.00 15.00 H new ATOM 0 HD22 ASN A 450 -6.919 -3.439 1.541 1.00 15.00 H new ATOM 352 N ARG A 451 -8.107 -6.374 -2.465 1.00 15.00 N ATOM 353 CA ARG A 451 -8.950 -6.916 -3.529 1.00 15.00 C ATOM 354 C ARG A 451 -8.252 -8.074 -4.221 1.00 15.00 C ATOM 355 O ARG A 451 -8.892 -8.982 -4.752 1.00 15.00 O ATOM 356 CB ARG A 451 -9.279 -5.853 -4.580 1.00 15.00 C ATOM 357 CG ARG A 451 -9.973 -4.622 -4.031 1.00 15.00 C ATOM 358 CD ARG A 451 -10.108 -3.546 -5.099 1.00 15.00 C ATOM 359 NE ARG A 451 -8.807 -3.133 -5.638 1.00 15.00 N ATOM 360 CZ ARG A 451 -8.460 -1.862 -5.868 1.00 15.00 C ATOM 361 NH1 ARG A 451 -9.306 -0.874 -5.610 1.00 15.00 N ATOM 362 NH2 ARG A 451 -7.260 -1.574 -6.355 1.00 15.00 N ATOM 0 H ARG A 451 -7.460 -5.644 -2.762 1.00 15.00 H new ATOM 0 HA ARG A 451 -9.874 -7.257 -3.063 1.00 15.00 H new ATOM 0 HB2 ARG A 451 -8.355 -5.546 -5.070 1.00 15.00 H new ATOM 0 HB3 ARG A 451 -9.912 -6.301 -5.346 1.00 15.00 H new ATOM 0 HG2 ARG A 451 -10.960 -4.894 -3.658 1.00 15.00 H new ATOM 0 HG3 ARG A 451 -9.409 -4.230 -3.185 1.00 15.00 H new ATOM 0 HD2 ARG A 451 -10.734 -3.918 -5.910 1.00 15.00 H new ATOM 0 HD3 ARG A 451 -10.616 -2.679 -4.677 1.00 15.00 H new ATOM 0 HE ARG A 451 -8.125 -3.861 -5.851 1.00 15.00 H new ATOM 0 HH11 ARG A 451 -10.231 -1.080 -5.233 1.00 15.00 H new ATOM 0 HH12 ARG A 451 -9.032 0.092 -5.789 1.00 15.00 H new ATOM 0 HH21 ARG A 451 -6.598 -2.323 -6.556 1.00 15.00 H new ATOM 0 HH22 ARG A 451 -7.000 -0.603 -6.529 1.00 15.00 H new ATOM 376 N THR A 452 -6.934 -8.016 -4.240 1.00 15.00 N ATOM 377 CA THR A 452 -6.137 -8.961 -5.000 1.00 15.00 C ATOM 378 C THR A 452 -5.026 -9.567 -4.151 1.00 15.00 C ATOM 379 O THR A 452 -4.249 -10.399 -4.631 1.00 15.00 O ATOM 380 CB THR A 452 -5.519 -8.250 -6.212 1.00 15.00 C ATOM 381 OG1 THR A 452 -4.944 -7.011 -5.784 1.00 15.00 O ATOM 382 CG2 THR A 452 -6.565 -7.973 -7.278 1.00 15.00 C ATOM 0 H THR A 452 -6.389 -7.319 -3.733 1.00 15.00 H new ATOM 0 HA THR A 452 -6.793 -9.768 -5.328 1.00 15.00 H new ATOM 0 HB THR A 452 -4.755 -8.898 -6.641 1.00 15.00 H new ATOM 0 HG1 THR A 452 -4.649 -6.500 -6.566 1.00 15.00 H new ATOM 0 HG21 THR A 452 -6.098 -7.469 -8.124 1.00 15.00 H new ATOM 0 HG22 THR A 452 -7.002 -8.914 -7.612 1.00 15.00 H new ATOM 0 HG23 THR A 452 -7.347 -7.337 -6.864 1.00 15.00 H new ATOM 390 N GLU A 453 -4.965 -9.142 -2.889 1.00 15.00 N ATOM 391 CA GLU A 453 -3.929 -9.577 -1.955 1.00 15.00 C ATOM 392 C GLU A 453 -2.536 -9.219 -2.470 1.00 15.00 C ATOM 393 O GLU A 453 -1.551 -9.867 -2.117 1.00 15.00 O ATOM 394 CB GLU A 453 -4.026 -11.086 -1.692 1.00 15.00 C ATOM 395 CG GLU A 453 -5.137 -11.481 -0.728 1.00 15.00 C ATOM 396 CD GLU A 453 -6.530 -11.270 -1.288 1.00 15.00 C ATOM 397 OE1 GLU A 453 -7.026 -10.126 -1.252 1.00 15.00 O ATOM 398 OE2 GLU A 453 -7.144 -12.255 -1.747 1.00 15.00 O ATOM 0 H GLU A 453 -5.634 -8.486 -2.486 1.00 15.00 H new ATOM 0 HA GLU A 453 -4.092 -9.050 -1.015 1.00 15.00 H new ATOM 0 HB2 GLU A 453 -4.184 -11.599 -2.640 1.00 15.00 H new ATOM 0 HB3 GLU A 453 -3.073 -11.436 -1.294 1.00 15.00 H new ATOM 0 HG2 GLU A 453 -5.018 -12.531 -0.460 1.00 15.00 H new ATOM 0 HG3 GLU A 453 -5.032 -10.903 0.190 1.00 15.00 H new ATOM 405 N GLU A 454 -2.442 -8.141 -3.242 1.00 15.00 N ATOM 406 CA GLU A 454 -1.177 -7.799 -3.896 1.00 15.00 C ATOM 407 C GLU A 454 -0.386 -6.787 -3.073 1.00 15.00 C ATOM 408 O GLU A 454 -0.911 -5.754 -2.664 1.00 15.00 O ATOM 409 CB GLU A 454 -1.410 -7.268 -5.319 1.00 15.00 C ATOM 410 CG GLU A 454 -2.141 -5.936 -5.386 1.00 15.00 C ATOM 411 CD GLU A 454 -2.343 -5.456 -6.809 1.00 15.00 C ATOM 412 OE1 GLU A 454 -3.262 -5.966 -7.486 1.00 15.00 O ATOM 413 OE2 GLU A 454 -1.594 -4.566 -7.258 1.00 15.00 O ATOM 0 H GLU A 454 -3.210 -7.497 -3.430 1.00 15.00 H new ATOM 0 HA GLU A 454 -0.590 -8.715 -3.967 1.00 15.00 H new ATOM 0 HB2 GLU A 454 -0.446 -7.164 -5.816 1.00 15.00 H new ATOM 0 HB3 GLU A 454 -1.980 -8.009 -5.880 1.00 15.00 H new ATOM 0 HG2 GLU A 454 -3.111 -6.032 -4.897 1.00 15.00 H new ATOM 0 HG3 GLU A 454 -1.577 -5.187 -4.830 1.00 15.00 H new ATOM 420 N SER A 455 0.880 -7.094 -2.823 1.00 15.00 N ATOM 421 CA SER A 455 1.751 -6.185 -2.095 1.00 15.00 C ATOM 422 C SER A 455 2.738 -5.528 -3.058 1.00 15.00 C ATOM 423 O SER A 455 3.516 -6.215 -3.724 1.00 15.00 O ATOM 424 CB SER A 455 2.507 -6.945 -1.004 1.00 15.00 C ATOM 425 OG SER A 455 1.675 -7.921 -0.396 1.00 15.00 O ATOM 0 H SER A 455 1.325 -7.965 -3.114 1.00 15.00 H new ATOM 0 HA SER A 455 1.144 -5.410 -1.627 1.00 15.00 H new ATOM 0 HB2 SER A 455 3.385 -7.427 -1.433 1.00 15.00 H new ATOM 0 HB3 SER A 455 2.864 -6.245 -0.249 1.00 15.00 H new ATOM 0 HG SER A 455 2.180 -8.395 0.297 1.00 15.00 H new ATOM 431 N THR A 456 2.696 -4.209 -3.144 1.00 15.00 N ATOM 432 CA THR A 456 3.577 -3.480 -4.038 1.00 15.00 C ATOM 433 C THR A 456 4.156 -2.253 -3.338 1.00 15.00 C ATOM 434 O THR A 456 3.545 -1.702 -2.417 1.00 15.00 O ATOM 435 CB THR A 456 2.858 -3.065 -5.344 1.00 15.00 C ATOM 436 OG1 THR A 456 3.829 -2.738 -6.347 1.00 15.00 O ATOM 437 CG2 THR A 456 1.936 -1.872 -5.124 1.00 15.00 C ATOM 0 H THR A 456 2.060 -3.621 -2.605 1.00 15.00 H new ATOM 0 HA THR A 456 4.392 -4.151 -4.309 1.00 15.00 H new ATOM 0 HB THR A 456 2.249 -3.908 -5.672 1.00 15.00 H new ATOM 0 HG1 THR A 456 3.371 -2.477 -7.173 1.00 15.00 H new ATOM 0 HG21 THR A 456 1.449 -1.610 -6.063 1.00 15.00 H new ATOM 0 HG22 THR A 456 1.179 -2.129 -4.382 1.00 15.00 H new ATOM 0 HG23 THR A 456 2.519 -1.022 -4.768 1.00 15.00 H new ATOM 445 N TRP A 457 5.357 -1.862 -3.739 1.00 15.00 N ATOM 446 CA TRP A 457 6.023 -0.721 -3.128 1.00 15.00 C ATOM 447 C TRP A 457 5.672 0.579 -3.840 1.00 15.00 C ATOM 448 O TRP A 457 5.968 1.667 -3.342 1.00 15.00 O ATOM 449 CB TRP A 457 7.539 -0.909 -3.128 1.00 15.00 C ATOM 450 CG TRP A 457 8.001 -2.056 -2.289 1.00 15.00 C ATOM 451 CD1 TRP A 457 8.185 -3.353 -2.675 1.00 15.00 C ATOM 452 CD2 TRP A 457 8.290 -2.008 -0.896 1.00 15.00 C ATOM 453 NE1 TRP A 457 8.616 -4.103 -1.605 1.00 15.00 N ATOM 454 CE2 TRP A 457 8.681 -3.297 -0.499 1.00 15.00 C ATOM 455 CE3 TRP A 457 8.269 -0.989 0.050 1.00 15.00 C ATOM 456 CZ2 TRP A 457 9.047 -3.587 0.812 1.00 15.00 C ATOM 457 CZ3 TRP A 457 8.622 -1.281 1.345 1.00 15.00 C ATOM 458 CH2 TRP A 457 9.007 -2.560 1.719 1.00 15.00 C ATOM 0 H TRP A 457 5.888 -2.316 -4.482 1.00 15.00 H new ATOM 0 HA TRP A 457 5.670 -0.659 -2.099 1.00 15.00 H new ATOM 0 HB2 TRP A 457 7.878 -1.060 -4.153 1.00 15.00 H new ATOM 0 HB3 TRP A 457 8.010 0.006 -2.768 1.00 15.00 H new ATOM 0 HD1 TRP A 457 8.017 -3.733 -3.672 1.00 15.00 H new ATOM 0 HE1 TRP A 457 8.849 -5.096 -1.631 1.00 15.00 H new ATOM 0 HE3 TRP A 457 7.980 0.014 -0.228 1.00 15.00 H new ATOM 0 HZ2 TRP A 457 9.350 -4.582 1.103 1.00 15.00 H new ATOM 0 HZ3 TRP A 457 8.599 -0.498 2.088 1.00 15.00 H new ATOM 0 HH2 TRP A 457 9.281 -2.751 2.746 1.00 15.00 H new ATOM 469 N GLU A 458 5.064 0.462 -5.011 1.00 15.00 N ATOM 470 CA GLU A 458 4.686 1.626 -5.800 1.00 15.00 C ATOM 471 C GLU A 458 3.408 2.230 -5.220 1.00 15.00 C ATOM 472 O GLU A 458 2.432 1.517 -4.993 1.00 15.00 O ATOM 473 CB GLU A 458 4.490 1.213 -7.266 1.00 15.00 C ATOM 474 CG GLU A 458 4.802 2.305 -8.286 1.00 15.00 C ATOM 475 CD GLU A 458 3.772 3.414 -8.326 1.00 15.00 C ATOM 476 OE1 GLU A 458 2.705 3.210 -8.943 1.00 15.00 O ATOM 477 OE2 GLU A 458 4.033 4.497 -7.760 1.00 15.00 O ATOM 0 H GLU A 458 4.821 -0.432 -5.438 1.00 15.00 H new ATOM 0 HA GLU A 458 5.474 2.379 -5.763 1.00 15.00 H new ATOM 0 HB2 GLU A 458 5.123 0.350 -7.473 1.00 15.00 H new ATOM 0 HB3 GLU A 458 3.458 0.891 -7.403 1.00 15.00 H new ATOM 0 HG2 GLU A 458 5.777 2.735 -8.057 1.00 15.00 H new ATOM 0 HG3 GLU A 458 4.876 1.855 -9.276 1.00 15.00 H new ATOM 484 N LYS A 459 3.432 3.538 -4.981 1.00 15.00 N ATOM 485 CA LYS A 459 2.329 4.234 -4.326 1.00 15.00 C ATOM 486 C LYS A 459 1.034 4.087 -5.132 1.00 15.00 C ATOM 487 O LYS A 459 0.937 4.551 -6.267 1.00 15.00 O ATOM 488 CB LYS A 459 2.706 5.708 -4.132 1.00 15.00 C ATOM 489 CG LYS A 459 1.782 6.489 -3.210 1.00 15.00 C ATOM 490 CD LYS A 459 2.501 7.708 -2.644 1.00 15.00 C ATOM 491 CE LYS A 459 1.572 8.626 -1.864 1.00 15.00 C ATOM 492 NZ LYS A 459 0.850 7.919 -0.774 1.00 15.00 N ATOM 0 H LYS A 459 4.213 4.143 -5.235 1.00 15.00 H new ATOM 0 HA LYS A 459 2.149 3.787 -3.349 1.00 15.00 H new ATOM 0 HB2 LYS A 459 3.720 5.759 -3.735 1.00 15.00 H new ATOM 0 HB3 LYS A 459 2.720 6.196 -5.107 1.00 15.00 H new ATOM 0 HG2 LYS A 459 0.894 6.805 -3.757 1.00 15.00 H new ATOM 0 HG3 LYS A 459 1.444 5.848 -2.396 1.00 15.00 H new ATOM 0 HD2 LYS A 459 3.310 7.378 -1.993 1.00 15.00 H new ATOM 0 HD3 LYS A 459 2.957 8.268 -3.461 1.00 15.00 H new ATOM 0 HE2 LYS A 459 2.151 9.446 -1.439 1.00 15.00 H new ATOM 0 HE3 LYS A 459 0.847 9.068 -2.547 1.00 15.00 H new ATOM 0 HZ1 LYS A 459 0.820 8.523 0.072 1.00 15.00 H new ATOM 0 HZ2 LYS A 459 -0.120 7.706 -1.082 1.00 15.00 H new ATOM 0 HZ3 LYS A 459 1.344 7.032 -0.549 1.00 15.00 H new ATOM 506 N PRO A 460 0.032 3.420 -4.537 1.00 15.00 N ATOM 507 CA PRO A 460 -1.225 3.053 -5.216 1.00 15.00 C ATOM 508 C PRO A 460 -2.010 4.248 -5.750 1.00 15.00 C ATOM 509 O PRO A 460 -1.887 5.364 -5.251 1.00 15.00 O ATOM 510 CB PRO A 460 -2.031 2.358 -4.119 1.00 15.00 C ATOM 511 CG PRO A 460 -1.024 1.918 -3.119 1.00 15.00 C ATOM 512 CD PRO A 460 0.048 2.960 -3.141 1.00 15.00 C ATOM 0 HA PRO A 460 -1.024 2.441 -6.095 1.00 15.00 H new ATOM 0 HB2 PRO A 460 -2.758 3.037 -3.674 1.00 15.00 H new ATOM 0 HB3 PRO A 460 -2.589 1.510 -4.517 1.00 15.00 H new ATOM 0 HG2 PRO A 460 -1.468 1.833 -2.127 1.00 15.00 H new ATOM 0 HG3 PRO A 460 -0.622 0.937 -3.373 1.00 15.00 H new ATOM 0 HD2 PRO A 460 -0.164 3.772 -2.446 1.00 15.00 H new ATOM 0 HD3 PRO A 460 1.018 2.547 -2.863 1.00 15.00 H new ATOM 520 N GLN A 461 -2.854 3.978 -6.738 1.00 15.00 N ATOM 521 CA GLN A 461 -3.697 4.999 -7.357 1.00 15.00 C ATOM 522 C GLN A 461 -4.688 5.558 -6.346 1.00 15.00 C ATOM 523 O GLN A 461 -4.906 6.763 -6.262 1.00 15.00 O ATOM 524 CB GLN A 461 -4.441 4.388 -8.548 1.00 15.00 C ATOM 525 CG GLN A 461 -5.283 5.374 -9.352 1.00 15.00 C ATOM 526 CD GLN A 461 -6.719 5.475 -8.864 1.00 15.00 C ATOM 527 OE1 GLN A 461 -7.352 6.524 -8.967 1.00 15.00 O ATOM 528 NE2 GLN A 461 -7.246 4.379 -8.336 1.00 15.00 N ATOM 0 H GLN A 461 -2.975 3.046 -7.134 1.00 15.00 H new ATOM 0 HA GLN A 461 -3.068 5.819 -7.705 1.00 15.00 H new ATOM 0 HB2 GLN A 461 -3.713 3.926 -9.215 1.00 15.00 H new ATOM 0 HB3 GLN A 461 -5.090 3.591 -8.183 1.00 15.00 H new ATOM 0 HG2 GLN A 461 -4.820 6.360 -9.304 1.00 15.00 H new ATOM 0 HG3 GLN A 461 -5.283 5.072 -10.399 1.00 15.00 H new ATOM 0 HE21 GLN A 461 -6.689 3.527 -8.268 1.00 15.00 H new ATOM 0 HE22 GLN A 461 -8.208 4.388 -7.998 1.00 15.00 H new ATOM 537 N GLU A 462 -5.288 4.660 -5.589 1.00 15.00 N ATOM 538 CA GLU A 462 -6.266 5.036 -4.574 1.00 15.00 C ATOM 539 C GLU A 462 -5.588 5.453 -3.270 1.00 15.00 C ATOM 540 O GLU A 462 -6.257 5.709 -2.267 1.00 15.00 O ATOM 541 CB GLU A 462 -7.247 3.883 -4.307 1.00 15.00 C ATOM 542 CG GLU A 462 -6.592 2.531 -4.086 1.00 15.00 C ATOM 543 CD GLU A 462 -6.249 1.822 -5.385 1.00 15.00 C ATOM 544 OE1 GLU A 462 -5.128 2.017 -5.894 1.00 15.00 O ATOM 545 OE2 GLU A 462 -7.091 1.049 -5.883 1.00 15.00 O ATOM 0 H GLU A 462 -5.117 3.657 -5.655 1.00 15.00 H new ATOM 0 HA GLU A 462 -6.820 5.892 -4.960 1.00 15.00 H new ATOM 0 HB2 GLU A 462 -7.846 4.129 -3.430 1.00 15.00 H new ATOM 0 HB3 GLU A 462 -7.933 3.805 -5.150 1.00 15.00 H new ATOM 0 HG2 GLU A 462 -5.683 2.665 -3.500 1.00 15.00 H new ATOM 0 HG3 GLU A 462 -7.260 1.901 -3.499 1.00 15.00 H new ATOM 552 N LEU A 463 -4.267 5.545 -3.288 1.00 15.00 N ATOM 553 CA LEU A 463 -3.518 5.898 -2.089 1.00 15.00 C ATOM 554 C LEU A 463 -2.348 6.819 -2.436 1.00 15.00 C ATOM 555 O LEU A 463 -1.325 6.824 -1.753 1.00 15.00 O ATOM 556 CB LEU A 463 -3.007 4.625 -1.401 1.00 15.00 C ATOM 557 CG LEU A 463 -2.421 4.829 0.001 1.00 15.00 C ATOM 558 CD1 LEU A 463 -3.496 5.295 0.970 1.00 15.00 C ATOM 559 CD2 LEU A 463 -1.768 3.553 0.498 1.00 15.00 C ATOM 0 H LEU A 463 -3.693 5.381 -4.115 1.00 15.00 H new ATOM 0 HA LEU A 463 -4.181 6.430 -1.407 1.00 15.00 H new ATOM 0 HB2 LEU A 463 -3.830 3.913 -1.333 1.00 15.00 H new ATOM 0 HB3 LEU A 463 -2.244 4.171 -2.033 1.00 15.00 H new ATOM 0 HG LEU A 463 -1.657 5.604 -0.058 1.00 15.00 H new ATOM 0 HD11 LEU A 463 -3.059 5.434 1.959 1.00 15.00 H new ATOM 0 HD12 LEU A 463 -3.914 6.240 0.622 1.00 15.00 H new ATOM 0 HD13 LEU A 463 -4.286 4.546 1.024 1.00 15.00 H new ATOM 0 HD21 LEU A 463 -1.358 3.718 1.494 1.00 15.00 H new ATOM 0 HD22 LEU A 463 -2.511 2.756 0.539 1.00 15.00 H new ATOM 0 HD23 LEU A 463 -0.965 3.267 -0.182 1.00 15.00 H new