USER MOD reduce.3.24.130724 H: found=0, std=0, add=216, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 217 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 452 THR OG1 : rot 180:sc= -0.487 USER MOD Set 1.2: A 454 TYR OH : rot 180:sc=-0.00693 USER MOD Set 2.1: A 436 THR OG1 : rot 180:sc= -0.599 USER MOD Set 2.2: A 450 ASN : amide:sc= -1.41 K(o=-2,f=2.2) USER MOD Single : A 438 TYR OH : rot 180:sc= 0 USER MOD Single : A 439 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 440 THR OG1 : rot 180:sc= -4.04! USER MOD Single : A 444 LYS NZ :NH3+ 160:sc= 0.828 (180deg=-0.318!) USER MOD Single : A 445 THR OG1 : rot 180:sc= -0.111 USER MOD Single : A 446 TYR OH : rot 180:sc= 0 USER MOD Single : A 447 TYR OH : rot 180:sc= 0 USER MOD Single : A 448 TYR OH : rot 180:sc= 0 USER MOD Single : A 449 ASN : amide:sc= -5.56! C(o=-5.6!,f=-21!) USER MOD Single : A 455 SER OG : rot 49:sc= 0.0104 USER MOD Single : A 456 THR OG1 : rot -100:sc= 0.938 USER MOD Single : A 459 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 71 N GLU A 434 -9.339 0.262 -0.754 1.00 15.00 N ATOM 72 CA GLU A 434 -8.748 -0.005 -2.053 1.00 15.00 C ATOM 73 C GLU A 434 -7.286 -0.382 -1.930 1.00 15.00 C ATOM 74 O GLU A 434 -6.791 -1.207 -2.686 1.00 15.00 O ATOM 75 CB GLU A 434 -8.872 1.207 -2.965 1.00 15.00 C ATOM 76 CG GLU A 434 -8.253 2.468 -2.403 1.00 15.00 C ATOM 77 CD GLU A 434 -8.334 3.628 -3.367 1.00 15.00 C ATOM 78 OE1 GLU A 434 -7.444 3.743 -4.234 1.00 15.00 O ATOM 79 OE2 GLU A 434 -9.286 4.421 -3.257 1.00 15.00 O ATOM 0 HA GLU A 434 -9.294 -0.844 -2.485 1.00 15.00 H new ATOM 0 HB2 GLU A 434 -8.401 0.979 -3.921 1.00 15.00 H new ATOM 0 HB3 GLU A 434 -9.927 1.391 -3.165 1.00 15.00 H new ATOM 0 HG2 GLU A 434 -8.758 2.735 -1.475 1.00 15.00 H new ATOM 0 HG3 GLU A 434 -7.209 2.278 -2.155 1.00 15.00 H new ATOM 86 N TRP A 435 -6.605 0.204 -0.963 1.00 15.00 N ATOM 87 CA TRP A 435 -5.167 0.049 -0.860 1.00 15.00 C ATOM 88 C TRP A 435 -4.833 -1.151 -0.013 1.00 15.00 C ATOM 89 O TRP A 435 -5.576 -1.502 0.905 1.00 15.00 O ATOM 90 CB TRP A 435 -4.536 1.303 -0.248 1.00 15.00 C ATOM 91 CG TRP A 435 -4.295 2.395 -1.243 1.00 15.00 C ATOM 92 CD1 TRP A 435 -5.164 3.381 -1.611 1.00 15.00 C ATOM 93 CD2 TRP A 435 -3.097 2.613 -1.998 1.00 15.00 C ATOM 94 NE1 TRP A 435 -4.584 4.188 -2.561 1.00 15.00 N ATOM 95 CE2 TRP A 435 -3.314 3.740 -2.811 1.00 15.00 C ATOM 96 CE3 TRP A 435 -1.864 1.959 -2.066 1.00 15.00 C ATOM 97 CZ2 TRP A 435 -2.342 4.228 -3.681 1.00 15.00 C ATOM 98 CZ3 TRP A 435 -0.901 2.444 -2.927 1.00 15.00 C ATOM 99 CH2 TRP A 435 -1.144 3.568 -3.725 1.00 15.00 C ATOM 0 H TRP A 435 -7.023 0.790 -0.240 1.00 15.00 H new ATOM 0 HA TRP A 435 -4.764 -0.096 -1.862 1.00 15.00 H new ATOM 0 HB2 TRP A 435 -5.186 1.679 0.542 1.00 15.00 H new ATOM 0 HB3 TRP A 435 -3.589 1.033 0.220 1.00 15.00 H new ATOM 0 HD1 TRP A 435 -6.160 3.508 -1.214 1.00 15.00 H new ATOM 0 HE1 TRP A 435 -5.028 4.991 -3.007 1.00 15.00 H new ATOM 0 HE3 TRP A 435 -1.668 1.090 -1.456 1.00 15.00 H new ATOM 0 HZ2 TRP A 435 -2.527 5.095 -4.298 1.00 15.00 H new ATOM 0 HZ3 TRP A 435 0.057 1.948 -2.986 1.00 15.00 H new ATOM 0 HH2 TRP A 435 -0.370 3.922 -4.390 1.00 15.00 H new ATOM 110 N THR A 436 -3.720 -1.789 -0.313 1.00 15.00 N ATOM 111 CA THR A 436 -3.300 -2.893 0.469 1.00 15.00 C ATOM 112 C THR A 436 -1.814 -2.780 0.753 1.00 15.00 C ATOM 113 O THR A 436 -1.087 -2.152 -0.002 1.00 15.00 O ATOM 114 CB THR A 436 -3.681 -4.268 -0.145 1.00 15.00 C ATOM 115 OG1 THR A 436 -4.972 -4.653 0.336 1.00 15.00 O ATOM 116 CG2 THR A 436 -2.685 -5.365 0.204 1.00 15.00 C ATOM 0 H THR A 436 -3.105 -1.551 -1.091 1.00 15.00 H new ATOM 0 HA THR A 436 -3.844 -2.854 1.413 1.00 15.00 H new ATOM 0 HB THR A 436 -3.678 -4.150 -1.229 1.00 15.00 H new ATOM 0 HG1 THR A 436 -5.220 -5.520 -0.049 1.00 15.00 H new ATOM 0 HG21 THR A 436 -3.002 -6.303 -0.252 1.00 15.00 H new ATOM 0 HG22 THR A 436 -1.699 -5.094 -0.172 1.00 15.00 H new ATOM 0 HG23 THR A 436 -2.640 -5.485 1.286 1.00 15.00 H new ATOM 124 N GLU A 437 -1.382 -3.296 1.875 1.00 15.00 N ATOM 125 CA GLU A 437 0.048 -3.388 2.143 1.00 15.00 C ATOM 126 C GLU A 437 0.480 -4.839 2.340 1.00 15.00 C ATOM 127 O GLU A 437 -0.182 -5.615 3.028 1.00 15.00 O ATOM 128 CB GLU A 437 0.466 -2.524 3.343 1.00 15.00 C ATOM 129 CG GLU A 437 -0.073 -2.975 4.684 1.00 15.00 C ATOM 130 CD GLU A 437 -1.556 -2.733 4.843 1.00 15.00 C ATOM 131 OE1 GLU A 437 -1.938 -1.625 5.267 1.00 15.00 O ATOM 132 OE2 GLU A 437 -2.348 -3.659 4.566 1.00 15.00 O ATOM 0 H GLU A 437 -1.983 -3.657 2.615 1.00 15.00 H new ATOM 0 HA GLU A 437 0.562 -2.995 1.266 1.00 15.00 H new ATOM 0 HB2 GLU A 437 1.555 -2.506 3.395 1.00 15.00 H new ATOM 0 HB3 GLU A 437 0.138 -1.500 3.164 1.00 15.00 H new ATOM 0 HG2 GLU A 437 0.130 -4.038 4.811 1.00 15.00 H new ATOM 0 HG3 GLU A 437 0.461 -2.452 5.477 1.00 15.00 H new ATOM 139 N TYR A 438 1.601 -5.192 1.730 1.00 15.00 N ATOM 140 CA TYR A 438 2.166 -6.531 1.842 1.00 15.00 C ATOM 141 C TYR A 438 3.621 -6.446 2.255 1.00 15.00 C ATOM 142 O TYR A 438 4.318 -5.488 1.915 1.00 15.00 O ATOM 143 CB TYR A 438 2.090 -7.296 0.521 1.00 15.00 C ATOM 144 CG TYR A 438 0.707 -7.777 0.137 1.00 15.00 C ATOM 145 CD1 TYR A 438 -0.015 -8.616 0.976 1.00 15.00 C ATOM 146 CD2 TYR A 438 0.139 -7.420 -1.079 1.00 15.00 C ATOM 147 CE1 TYR A 438 -1.266 -9.080 0.618 1.00 15.00 C ATOM 148 CE2 TYR A 438 -1.112 -7.877 -1.443 1.00 15.00 C ATOM 149 CZ TYR A 438 -1.809 -8.709 -0.593 1.00 15.00 C ATOM 150 OH TYR A 438 -3.054 -9.171 -0.958 1.00 15.00 O ATOM 0 H TYR A 438 2.146 -4.560 1.143 1.00 15.00 H new ATOM 0 HA TYR A 438 1.580 -7.063 2.591 1.00 15.00 H new ATOM 0 HB2 TYR A 438 2.469 -6.655 -0.275 1.00 15.00 H new ATOM 0 HB3 TYR A 438 2.755 -8.158 0.579 1.00 15.00 H new ATOM 0 HD1 TYR A 438 0.409 -8.911 1.925 1.00 15.00 H new ATOM 0 HD2 TYR A 438 0.685 -6.774 -1.751 1.00 15.00 H new ATOM 0 HE1 TYR A 438 -1.815 -9.730 1.283 1.00 15.00 H new ATOM 0 HE2 TYR A 438 -1.542 -7.584 -2.389 1.00 15.00 H new ATOM 0 HH TYR A 438 -3.290 -8.815 -1.840 1.00 15.00 H new ATOM 160 N LYS A 439 4.082 -7.457 2.964 1.00 15.00 N ATOM 161 CA LYS A 439 5.481 -7.528 3.340 1.00 15.00 C ATOM 162 C LYS A 439 6.190 -8.651 2.631 1.00 15.00 C ATOM 163 O LYS A 439 5.624 -9.714 2.376 1.00 15.00 O ATOM 164 CB LYS A 439 5.689 -7.718 4.840 1.00 15.00 C ATOM 165 CG LYS A 439 5.753 -6.420 5.609 1.00 15.00 C ATOM 166 CD LYS A 439 4.372 -5.916 5.984 1.00 15.00 C ATOM 167 CE LYS A 439 3.677 -6.877 6.940 1.00 15.00 C ATOM 168 NZ LYS A 439 2.337 -6.393 7.364 1.00 15.00 N ATOM 0 H LYS A 439 3.512 -8.237 3.290 1.00 15.00 H new ATOM 0 HA LYS A 439 5.899 -6.566 3.044 1.00 15.00 H new ATOM 0 HB2 LYS A 439 4.877 -8.327 5.237 1.00 15.00 H new ATOM 0 HB3 LYS A 439 6.613 -8.274 5.003 1.00 15.00 H new ATOM 0 HG2 LYS A 439 6.345 -6.562 6.513 1.00 15.00 H new ATOM 0 HG3 LYS A 439 6.264 -5.667 5.009 1.00 15.00 H new ATOM 0 HD2 LYS A 439 4.454 -4.933 6.448 1.00 15.00 H new ATOM 0 HD3 LYS A 439 3.769 -5.794 5.084 1.00 15.00 H new ATOM 0 HE2 LYS A 439 3.572 -7.850 6.459 1.00 15.00 H new ATOM 0 HE3 LYS A 439 4.302 -7.023 7.821 1.00 15.00 H new ATOM 0 HZ1 LYS A 439 1.908 -7.083 8.013 1.00 15.00 H new ATOM 0 HZ2 LYS A 439 2.436 -5.478 7.848 1.00 15.00 H new ATOM 0 HZ3 LYS A 439 1.729 -6.279 6.528 1.00 15.00 H new ATOM 182 N THR A 440 7.442 -8.400 2.357 1.00 15.00 N ATOM 183 CA THR A 440 8.367 -9.437 1.958 1.00 15.00 C ATOM 184 C THR A 440 9.218 -9.788 3.169 1.00 15.00 C ATOM 185 O THR A 440 9.407 -8.940 4.034 1.00 15.00 O ATOM 186 CB THR A 440 9.233 -9.022 0.756 1.00 15.00 C ATOM 187 OG1 THR A 440 9.433 -7.609 0.763 1.00 15.00 O ATOM 188 CG2 THR A 440 8.578 -9.441 -0.550 1.00 15.00 C ATOM 0 H THR A 440 7.855 -7.468 2.403 1.00 15.00 H new ATOM 0 HA THR A 440 7.809 -10.311 1.622 1.00 15.00 H new ATOM 0 HB THR A 440 10.197 -9.524 0.838 1.00 15.00 H new ATOM 0 HG1 THR A 440 9.986 -7.353 -0.004 1.00 15.00 H new ATOM 0 HG21 THR A 440 9.207 -9.138 -1.387 1.00 15.00 H new ATOM 0 HG22 THR A 440 8.454 -10.524 -0.564 1.00 15.00 H new ATOM 0 HG23 THR A 440 7.603 -8.963 -0.638 1.00 15.00 H new ATOM 196 N ALA A 441 9.668 -11.036 3.243 1.00 15.00 N ATOM 197 CA ALA A 441 10.269 -11.624 4.451 1.00 15.00 C ATOM 198 C ALA A 441 11.125 -10.665 5.302 1.00 15.00 C ATOM 199 O ALA A 441 11.046 -10.707 6.530 1.00 15.00 O ATOM 200 CB ALA A 441 11.093 -12.845 4.070 1.00 15.00 C ATOM 0 H ALA A 441 9.628 -11.684 2.456 1.00 15.00 H new ATOM 0 HA ALA A 441 9.425 -11.892 5.087 1.00 15.00 H new ATOM 0 HB1 ALA A 441 11.537 -13.278 4.966 1.00 15.00 H new ATOM 0 HB2 ALA A 441 10.450 -13.583 3.590 1.00 15.00 H new ATOM 0 HB3 ALA A 441 11.883 -12.550 3.380 1.00 15.00 H new ATOM 206 N ASP A 442 11.927 -9.809 4.677 1.00 15.00 N ATOM 207 CA ASP A 442 12.837 -8.932 5.429 1.00 15.00 C ATOM 208 C ASP A 442 12.102 -7.721 6.018 1.00 15.00 C ATOM 209 O ASP A 442 12.716 -6.841 6.625 1.00 15.00 O ATOM 210 CB ASP A 442 13.992 -8.467 4.541 1.00 15.00 C ATOM 211 CG ASP A 442 13.571 -7.425 3.533 1.00 15.00 C ATOM 212 OD1 ASP A 442 12.887 -7.782 2.558 1.00 15.00 O ATOM 213 OD2 ASP A 442 13.941 -6.243 3.705 1.00 15.00 O ATOM 0 H ASP A 442 11.971 -9.699 3.664 1.00 15.00 H new ATOM 0 HA ASP A 442 13.238 -9.514 6.258 1.00 15.00 H new ATOM 0 HB2 ASP A 442 14.785 -8.060 5.168 1.00 15.00 H new ATOM 0 HB3 ASP A 442 14.410 -9.326 4.016 1.00 15.00 H new ATOM 218 N GLY A 443 10.787 -7.697 5.845 1.00 15.00 N ATOM 219 CA GLY A 443 9.960 -6.675 6.451 1.00 15.00 C ATOM 220 C GLY A 443 9.786 -5.475 5.559 1.00 15.00 C ATOM 221 O GLY A 443 9.611 -4.353 6.034 1.00 15.00 O ATOM 0 H GLY A 443 10.273 -8.379 5.287 1.00 15.00 H new ATOM 0 HA2 GLY A 443 8.982 -7.095 6.686 1.00 15.00 H new ATOM 0 HA3 GLY A 443 10.407 -6.362 7.394 1.00 15.00 H new ATOM 225 N LYS A 444 9.830 -5.714 4.260 1.00 15.00 N ATOM 226 CA LYS A 444 9.538 -4.678 3.290 1.00 15.00 C ATOM 227 C LYS A 444 8.052 -4.478 3.165 1.00 15.00 C ATOM 228 O LYS A 444 7.350 -5.347 2.653 1.00 15.00 O ATOM 229 CB LYS A 444 10.095 -5.033 1.921 1.00 15.00 C ATOM 230 CG LYS A 444 11.578 -4.853 1.827 1.00 15.00 C ATOM 231 CD LYS A 444 12.085 -5.070 0.411 1.00 15.00 C ATOM 232 CE LYS A 444 13.581 -4.839 0.309 1.00 15.00 C ATOM 233 NZ LYS A 444 14.362 -5.843 1.075 1.00 15.00 N ATOM 0 H LYS A 444 10.066 -6.619 3.854 1.00 15.00 H new ATOM 0 HA LYS A 444 10.010 -3.761 3.643 1.00 15.00 H new ATOM 0 HB2 LYS A 444 9.845 -6.069 1.691 1.00 15.00 H new ATOM 0 HB3 LYS A 444 9.611 -4.413 1.166 1.00 15.00 H new ATOM 0 HG2 LYS A 444 11.844 -3.849 2.158 1.00 15.00 H new ATOM 0 HG3 LYS A 444 12.072 -5.552 2.501 1.00 15.00 H new ATOM 0 HD2 LYS A 444 11.851 -6.086 0.092 1.00 15.00 H new ATOM 0 HD3 LYS A 444 11.565 -4.395 -0.269 1.00 15.00 H new ATOM 0 HE2 LYS A 444 13.880 -4.872 -0.739 1.00 15.00 H new ATOM 0 HE3 LYS A 444 13.818 -3.841 0.677 1.00 15.00 H new ATOM 0 HZ1 LYS A 444 15.339 -5.867 0.720 1.00 15.00 H new ATOM 0 HZ2 LYS A 444 14.365 -5.585 2.083 1.00 15.00 H new ATOM 0 HZ3 LYS A 444 13.929 -6.781 0.959 1.00 15.00 H new ATOM 247 N THR A 445 7.564 -3.349 3.633 1.00 15.00 N ATOM 248 CA THR A 445 6.165 -3.059 3.484 1.00 15.00 C ATOM 249 C THR A 445 5.953 -2.167 2.270 1.00 15.00 C ATOM 250 O THR A 445 5.992 -0.938 2.362 1.00 15.00 O ATOM 251 CB THR A 445 5.600 -2.365 4.739 1.00 15.00 C ATOM 252 OG1 THR A 445 5.998 -3.090 5.909 1.00 15.00 O ATOM 253 CG2 THR A 445 4.079 -2.283 4.684 1.00 15.00 C ATOM 0 H THR A 445 8.109 -2.632 4.111 1.00 15.00 H new ATOM 0 HA THR A 445 5.636 -4.002 3.348 1.00 15.00 H new ATOM 0 HB THR A 445 5.997 -1.351 4.777 1.00 15.00 H new ATOM 0 HG1 THR A 445 5.640 -2.647 6.706 1.00 15.00 H new ATOM 0 HG21 THR A 445 3.709 -1.789 5.582 1.00 15.00 H new ATOM 0 HG22 THR A 445 3.777 -1.713 3.805 1.00 15.00 H new ATOM 0 HG23 THR A 445 3.662 -3.288 4.625 1.00 15.00 H new ATOM 261 N TYR A 446 5.759 -2.799 1.130 1.00 15.00 N ATOM 262 CA TYR A 446 5.351 -2.092 -0.074 1.00 15.00 C ATOM 263 C TYR A 446 3.840 -2.156 -0.222 1.00 15.00 C ATOM 264 O TYR A 446 3.214 -3.181 0.066 1.00 15.00 O ATOM 265 CB TYR A 446 6.045 -2.669 -1.312 1.00 15.00 C ATOM 266 CG TYR A 446 5.865 -4.159 -1.499 1.00 15.00 C ATOM 267 CD1 TYR A 446 6.639 -5.061 -0.783 1.00 15.00 C ATOM 268 CD2 TYR A 446 4.934 -4.660 -2.399 1.00 15.00 C ATOM 269 CE1 TYR A 446 6.493 -6.420 -0.955 1.00 15.00 C ATOM 270 CE2 TYR A 446 4.779 -6.020 -2.579 1.00 15.00 C ATOM 271 CZ TYR A 446 5.561 -6.898 -1.854 1.00 15.00 C ATOM 272 OH TYR A 446 5.408 -8.254 -2.029 1.00 15.00 O ATOM 0 H TYR A 446 5.877 -3.805 1.009 1.00 15.00 H new ATOM 0 HA TYR A 446 5.652 -1.048 0.016 1.00 15.00 H new ATOM 0 HB2 TYR A 446 5.666 -2.157 -2.196 1.00 15.00 H new ATOM 0 HB3 TYR A 446 7.111 -2.450 -1.250 1.00 15.00 H new ATOM 0 HD1 TYR A 446 7.369 -4.691 -0.078 1.00 15.00 H new ATOM 0 HD2 TYR A 446 4.322 -3.975 -2.967 1.00 15.00 H new ATOM 0 HE1 TYR A 446 7.104 -7.108 -0.390 1.00 15.00 H new ATOM 0 HE2 TYR A 446 4.051 -6.395 -3.283 1.00 15.00 H new ATOM 0 HH TYR A 446 4.710 -8.421 -2.696 1.00 15.00 H new ATOM 282 N TYR A 447 3.256 -1.070 -0.683 1.00 15.00 N ATOM 283 CA TYR A 447 1.814 -0.972 -0.751 1.00 15.00 C ATOM 284 C TYR A 447 1.284 -1.418 -2.104 1.00 15.00 C ATOM 285 O TYR A 447 1.447 -0.741 -3.121 1.00 15.00 O ATOM 286 CB TYR A 447 1.361 0.447 -0.408 1.00 15.00 C ATOM 287 CG TYR A 447 1.755 0.841 0.994 1.00 15.00 C ATOM 288 CD1 TYR A 447 0.984 0.444 2.075 1.00 15.00 C ATOM 289 CD2 TYR A 447 2.906 1.575 1.246 1.00 15.00 C ATOM 290 CE1 TYR A 447 1.342 0.764 3.368 1.00 15.00 C ATOM 291 CE2 TYR A 447 3.272 1.905 2.536 1.00 15.00 C ATOM 292 CZ TYR A 447 2.486 1.497 3.595 1.00 15.00 C ATOM 293 OH TYR A 447 2.851 1.815 4.881 1.00 15.00 O ATOM 0 H TYR A 447 3.756 -0.245 -1.015 1.00 15.00 H new ATOM 0 HA TYR A 447 1.393 -1.651 -0.010 1.00 15.00 H new ATOM 0 HB2 TYR A 447 1.798 1.149 -1.118 1.00 15.00 H new ATOM 0 HB3 TYR A 447 0.279 0.518 -0.514 1.00 15.00 H new ATOM 0 HD1 TYR A 447 0.084 -0.128 1.901 1.00 15.00 H new ATOM 0 HD2 TYR A 447 3.525 1.893 0.420 1.00 15.00 H new ATOM 0 HE1 TYR A 447 0.729 0.442 4.197 1.00 15.00 H new ATOM 0 HE2 TYR A 447 4.169 2.479 2.716 1.00 15.00 H new ATOM 0 HH TYR A 447 3.682 2.334 4.866 1.00 15.00 H new ATOM 303 N TYR A 448 0.692 -2.599 -2.095 1.00 15.00 N ATOM 304 CA TYR A 448 0.012 -3.143 -3.247 1.00 15.00 C ATOM 305 C TYR A 448 -1.489 -2.890 -3.108 1.00 15.00 C ATOM 306 O TYR A 448 -2.135 -3.441 -2.238 1.00 15.00 O ATOM 307 CB TYR A 448 0.304 -4.646 -3.360 1.00 15.00 C ATOM 308 CG TYR A 448 -0.178 -5.292 -4.642 1.00 15.00 C ATOM 309 CD1 TYR A 448 -1.453 -5.832 -4.739 1.00 15.00 C ATOM 310 CD2 TYR A 448 0.653 -5.371 -5.753 1.00 15.00 C ATOM 311 CE1 TYR A 448 -1.888 -6.431 -5.906 1.00 15.00 C ATOM 312 CE2 TYR A 448 0.227 -5.969 -6.923 1.00 15.00 C ATOM 313 CZ TYR A 448 -1.044 -6.497 -6.995 1.00 15.00 C ATOM 314 OH TYR A 448 -1.470 -7.095 -8.158 1.00 15.00 O ATOM 0 H TYR A 448 0.672 -3.210 -1.278 1.00 15.00 H new ATOM 0 HA TYR A 448 0.369 -2.657 -4.155 1.00 15.00 H new ATOM 0 HB2 TYR A 448 1.380 -4.800 -3.274 1.00 15.00 H new ATOM 0 HB3 TYR A 448 -0.160 -5.156 -2.516 1.00 15.00 H new ATOM 0 HD1 TYR A 448 -2.116 -5.783 -3.888 1.00 15.00 H new ATOM 0 HD2 TYR A 448 1.649 -4.958 -5.701 1.00 15.00 H new ATOM 0 HE1 TYR A 448 -2.884 -6.845 -5.965 1.00 15.00 H new ATOM 0 HE2 TYR A 448 0.886 -6.023 -7.777 1.00 15.00 H new ATOM 0 HH TYR A 448 -0.755 -7.056 -8.827 1.00 15.00 H new ATOM 324 N ASN A 449 -2.041 -2.036 -3.941 1.00 15.00 N ATOM 325 CA ASN A 449 -3.470 -1.723 -3.850 1.00 15.00 C ATOM 326 C ASN A 449 -4.270 -2.658 -4.697 1.00 15.00 C ATOM 327 O ASN A 449 -3.801 -3.124 -5.713 1.00 15.00 O ATOM 328 CB ASN A 449 -3.690 -0.245 -4.086 1.00 15.00 C ATOM 329 CG ASN A 449 -5.119 0.192 -4.475 1.00 15.00 C ATOM 330 OD1 ASN A 449 -5.868 -0.529 -5.132 1.00 15.00 O ATOM 331 ND2 ASN A 449 -5.474 1.423 -4.145 1.00 15.00 N ATOM 0 H ASN A 449 -1.540 -1.546 -4.683 1.00 15.00 H new ATOM 0 HA ASN A 449 -3.847 -1.899 -2.843 1.00 15.00 H new ATOM 0 HB2 ASN A 449 -3.406 0.290 -3.180 1.00 15.00 H new ATOM 0 HB3 ASN A 449 -3.009 0.078 -4.874 1.00 15.00 H new ATOM 0 HD21 ASN A 449 -6.381 1.787 -4.436 1.00 15.00 H new ATOM 0 HD22 ASN A 449 -4.841 2.008 -3.600 1.00 15.00 H new ATOM 338 N ASN A 450 -5.475 -2.950 -4.241 1.00 15.00 N ATOM 339 CA ASN A 450 -6.185 -4.126 -4.682 1.00 15.00 C ATOM 340 C ASN A 450 -7.436 -3.795 -5.496 1.00 15.00 C ATOM 341 O ASN A 450 -8.173 -4.696 -5.891 1.00 15.00 O ATOM 342 CB ASN A 450 -6.521 -4.986 -3.458 1.00 15.00 C ATOM 343 CG ASN A 450 -7.342 -4.237 -2.405 1.00 15.00 C ATOM 344 OD1 ASN A 450 -8.563 -4.152 -2.531 1.00 15.00 O ATOM 345 ND2 ASN A 450 -6.712 -3.712 -1.336 1.00 15.00 N ATOM 0 H ASN A 450 -5.981 -2.382 -3.561 1.00 15.00 H new ATOM 0 HA ASN A 450 -5.539 -4.684 -5.359 1.00 15.00 H new ATOM 0 HB2 ASN A 450 -7.074 -5.868 -3.782 1.00 15.00 H new ATOM 0 HB3 ASN A 450 -5.595 -5.339 -3.004 1.00 15.00 H new ATOM 0 HD21 ASN A 450 -7.248 -3.233 -0.612 1.00 15.00 H new ATOM 0 HD22 ASN A 450 -5.699 -3.793 -1.250 1.00 15.00 H new ATOM 352 N ARG A 451 -7.678 -2.514 -5.764 1.00 15.00 N ATOM 353 CA ARG A 451 -8.747 -2.141 -6.691 1.00 15.00 C ATOM 354 C ARG A 451 -8.164 -1.866 -8.066 1.00 15.00 C ATOM 355 O ARG A 451 -8.833 -2.027 -9.085 1.00 15.00 O ATOM 356 CB ARG A 451 -9.529 -0.901 -6.234 1.00 15.00 C ATOM 357 CG ARG A 451 -8.700 0.373 -6.186 1.00 15.00 C ATOM 358 CD ARG A 451 -9.522 1.602 -6.557 1.00 15.00 C ATOM 359 NE ARG A 451 -10.621 1.856 -5.622 1.00 15.00 N ATOM 360 CZ ARG A 451 -11.221 3.043 -5.483 1.00 15.00 C ATOM 361 NH1 ARG A 451 -10.870 4.066 -6.255 1.00 15.00 N ATOM 362 NH2 ARG A 451 -12.184 3.201 -4.583 1.00 15.00 N ATOM 0 H ARG A 451 -7.162 -1.731 -5.363 1.00 15.00 H new ATOM 0 HA ARG A 451 -9.440 -2.982 -6.720 1.00 15.00 H new ATOM 0 HB2 ARG A 451 -10.372 -0.748 -6.908 1.00 15.00 H new ATOM 0 HB3 ARG A 451 -9.943 -1.090 -5.243 1.00 15.00 H new ATOM 0 HG2 ARG A 451 -8.288 0.501 -5.185 1.00 15.00 H new ATOM 0 HG3 ARG A 451 -7.855 0.282 -6.869 1.00 15.00 H new ATOM 0 HD2 ARG A 451 -8.869 2.474 -6.588 1.00 15.00 H new ATOM 0 HD3 ARG A 451 -9.928 1.472 -7.560 1.00 15.00 H new ATOM 0 HE ARG A 451 -10.948 1.082 -5.043 1.00 15.00 H new ATOM 0 HH11 ARG A 451 -10.140 3.948 -6.957 1.00 15.00 H new ATOM 0 HH12 ARG A 451 -11.331 4.969 -6.145 1.00 15.00 H new ATOM 0 HH21 ARG A 451 -12.467 2.416 -3.996 1.00 15.00 H new ATOM 0 HH22 ARG A 451 -12.641 4.107 -4.478 1.00 15.00 H new ATOM 376 N THR A 452 -6.917 -1.426 -8.073 1.00 15.00 N ATOM 377 CA THR A 452 -6.266 -0.982 -9.291 1.00 15.00 C ATOM 378 C THR A 452 -4.872 -1.607 -9.412 1.00 15.00 C ATOM 379 O THR A 452 -4.215 -1.496 -10.447 1.00 15.00 O ATOM 380 CB THR A 452 -6.179 0.557 -9.280 1.00 15.00 C ATOM 381 OG1 THR A 452 -7.475 1.110 -9.019 1.00 15.00 O ATOM 382 CG2 THR A 452 -5.662 1.108 -10.590 1.00 15.00 C ATOM 0 H THR A 452 -6.332 -1.367 -7.240 1.00 15.00 H new ATOM 0 HA THR A 452 -6.848 -1.302 -10.155 1.00 15.00 H new ATOM 0 HB THR A 452 -5.477 0.839 -8.496 1.00 15.00 H new ATOM 0 HG1 THR A 452 -7.418 2.088 -9.011 1.00 15.00 H new ATOM 0 HG21 THR A 452 -5.618 2.196 -10.535 1.00 15.00 H new ATOM 0 HG22 THR A 452 -4.664 0.714 -10.782 1.00 15.00 H new ATOM 0 HG23 THR A 452 -6.331 0.812 -11.398 1.00 15.00 H new ATOM 390 N LEU A 453 -4.452 -2.265 -8.330 1.00 15.00 N ATOM 391 CA LEU A 453 -3.198 -3.023 -8.251 1.00 15.00 C ATOM 392 C LEU A 453 -1.952 -2.196 -8.564 1.00 15.00 C ATOM 393 O LEU A 453 -1.558 -1.979 -9.709 1.00 15.00 O ATOM 394 CB LEU A 453 -3.265 -4.382 -8.976 1.00 15.00 C ATOM 395 CG LEU A 453 -3.920 -4.422 -10.366 1.00 15.00 C ATOM 396 CD1 LEU A 453 -2.907 -4.129 -11.462 1.00 15.00 C ATOM 397 CD2 LEU A 453 -4.584 -5.769 -10.601 1.00 15.00 C ATOM 0 H LEU A 453 -4.987 -2.287 -7.462 1.00 15.00 H new ATOM 0 HA LEU A 453 -3.079 -3.278 -7.198 1.00 15.00 H new ATOM 0 HB2 LEU A 453 -2.247 -4.759 -9.075 1.00 15.00 H new ATOM 0 HB3 LEU A 453 -3.802 -5.079 -8.333 1.00 15.00 H new ATOM 0 HG LEU A 453 -4.683 -3.645 -10.400 1.00 15.00 H new ATOM 0 HD11 LEU A 453 -3.401 -4.165 -12.433 1.00 15.00 H new ATOM 0 HD12 LEU A 453 -2.481 -3.138 -11.308 1.00 15.00 H new ATOM 0 HD13 LEU A 453 -2.112 -4.874 -11.432 1.00 15.00 H new ATOM 0 HD21 LEU A 453 -5.043 -5.781 -11.590 1.00 15.00 H new ATOM 0 HD22 LEU A 453 -3.836 -6.559 -10.539 1.00 15.00 H new ATOM 0 HD23 LEU A 453 -5.350 -5.934 -9.843 1.00 15.00 H new ATOM 409 N TYR A 454 -1.355 -1.735 -7.469 1.00 15.00 N ATOM 410 CA TYR A 454 -0.171 -0.872 -7.480 1.00 15.00 C ATOM 411 C TYR A 454 0.949 -1.561 -6.739 1.00 15.00 C ATOM 412 O TYR A 454 0.689 -2.233 -5.752 1.00 15.00 O ATOM 413 CB TYR A 454 -0.441 0.419 -6.703 1.00 15.00 C ATOM 414 CG TYR A 454 -1.664 1.176 -7.102 1.00 15.00 C ATOM 415 CD1 TYR A 454 -2.855 0.734 -6.650 1.00 15.00 C ATOM 416 CD2 TYR A 454 -1.625 2.342 -7.850 1.00 15.00 C ATOM 417 CE1 TYR A 454 -4.013 1.387 -6.895 1.00 15.00 C ATOM 418 CE2 TYR A 454 -2.795 3.028 -8.129 1.00 15.00 C ATOM 419 CZ TYR A 454 -3.995 2.544 -7.643 1.00 15.00 C ATOM 420 OH TYR A 454 -5.163 3.225 -7.889 1.00 15.00 O ATOM 0 H TYR A 454 -1.685 -1.953 -6.529 1.00 15.00 H new ATOM 0 HA TYR A 454 0.080 -0.663 -8.520 1.00 15.00 H new ATOM 0 HB2 TYR A 454 -0.519 0.173 -5.644 1.00 15.00 H new ATOM 0 HB3 TYR A 454 0.422 1.075 -6.816 1.00 15.00 H new ATOM 0 HD1 TYR A 454 -2.885 -0.177 -6.070 1.00 15.00 H new ATOM 0 HD2 TYR A 454 -0.680 2.716 -8.216 1.00 15.00 H new ATOM 0 HE1 TYR A 454 -4.946 1.005 -6.507 1.00 15.00 H new ATOM 0 HE2 TYR A 454 -2.770 3.932 -8.720 1.00 15.00 H new ATOM 0 HH TYR A 454 -4.971 4.019 -8.431 1.00 15.00 H new ATOM 430 N SER A 455 2.176 -1.366 -7.176 1.00 15.00 N ATOM 431 CA SER A 455 3.322 -1.728 -6.360 1.00 15.00 C ATOM 432 C SER A 455 4.165 -0.494 -6.073 1.00 15.00 C ATOM 433 O SER A 455 4.938 -0.041 -6.917 1.00 15.00 O ATOM 434 CB SER A 455 4.163 -2.820 -7.025 1.00 15.00 C ATOM 435 OG SER A 455 4.307 -2.590 -8.420 1.00 15.00 O ATOM 0 H SER A 455 2.407 -0.962 -8.084 1.00 15.00 H new ATOM 0 HA SER A 455 2.955 -2.133 -5.417 1.00 15.00 H new ATOM 0 HB2 SER A 455 5.147 -2.858 -6.558 1.00 15.00 H new ATOM 0 HB3 SER A 455 3.695 -3.791 -6.862 1.00 15.00 H new ATOM 0 HG SER A 455 4.575 -1.660 -8.572 1.00 15.00 H new ATOM 441 N THR A 456 3.976 0.084 -4.899 1.00 15.00 N ATOM 442 CA THR A 456 4.730 1.261 -4.512 1.00 15.00 C ATOM 443 C THR A 456 5.469 1.021 -3.201 1.00 15.00 C ATOM 444 O THR A 456 4.877 0.637 -2.193 1.00 15.00 O ATOM 445 CB THR A 456 3.831 2.519 -4.405 1.00 15.00 C ATOM 446 OG1 THR A 456 4.564 3.613 -3.837 1.00 15.00 O ATOM 447 CG2 THR A 456 2.590 2.252 -3.568 1.00 15.00 C ATOM 0 H THR A 456 3.309 -0.242 -4.200 1.00 15.00 H new ATOM 0 HA THR A 456 5.461 1.448 -5.299 1.00 15.00 H new ATOM 0 HB THR A 456 3.514 2.777 -5.415 1.00 15.00 H new ATOM 0 HG1 THR A 456 4.339 3.699 -2.887 1.00 15.00 H new ATOM 0 HG21 THR A 456 1.985 3.157 -3.516 1.00 15.00 H new ATOM 0 HG22 THR A 456 2.008 1.452 -4.025 1.00 15.00 H new ATOM 0 HG23 THR A 456 2.887 1.955 -2.562 1.00 15.00 H new ATOM 455 N TRP A 457 6.777 1.221 -3.242 1.00 15.00 N ATOM 456 CA TRP A 457 7.627 1.048 -2.069 1.00 15.00 C ATOM 457 C TRP A 457 7.559 2.269 -1.151 1.00 15.00 C ATOM 458 O TRP A 457 8.212 2.309 -0.105 1.00 15.00 O ATOM 459 CB TRP A 457 9.072 0.808 -2.510 1.00 15.00 C ATOM 460 CG TRP A 457 9.234 -0.391 -3.393 1.00 15.00 C ATOM 461 CD1 TRP A 457 9.252 -0.407 -4.758 1.00 15.00 C ATOM 462 CD2 TRP A 457 9.398 -1.747 -2.971 1.00 15.00 C ATOM 463 NE1 TRP A 457 9.413 -1.693 -5.210 1.00 15.00 N ATOM 464 CE2 TRP A 457 9.506 -2.535 -4.132 1.00 15.00 C ATOM 465 CE3 TRP A 457 9.466 -2.375 -1.724 1.00 15.00 C ATOM 466 CZ2 TRP A 457 9.674 -3.914 -4.082 1.00 15.00 C ATOM 467 CZ3 TRP A 457 9.632 -3.744 -1.678 1.00 15.00 C ATOM 468 CH2 TRP A 457 9.735 -4.501 -2.850 1.00 15.00 C ATOM 0 H TRP A 457 7.279 1.506 -4.083 1.00 15.00 H new ATOM 0 HA TRP A 457 7.266 0.184 -1.510 1.00 15.00 H new ATOM 0 HB2 TRP A 457 9.434 1.690 -3.038 1.00 15.00 H new ATOM 0 HB3 TRP A 457 9.698 0.686 -1.626 1.00 15.00 H new ATOM 0 HD1 TRP A 457 9.154 0.464 -5.389 1.00 15.00 H new ATOM 0 HE1 TRP A 457 9.456 -1.976 -6.189 1.00 15.00 H new ATOM 0 HE3 TRP A 457 9.390 -1.799 -0.813 1.00 15.00 H new ATOM 0 HZ2 TRP A 457 9.753 -4.501 -4.985 1.00 15.00 H new ATOM 0 HZ3 TRP A 457 9.683 -4.240 -0.720 1.00 15.00 H new ATOM 0 HH2 TRP A 457 9.865 -5.571 -2.779 1.00 15.00 H new ATOM 479 N GLU A 458 6.772 3.260 -1.549 1.00 15.00 N ATOM 480 CA GLU A 458 6.608 4.475 -0.765 1.00 15.00 C ATOM 481 C GLU A 458 5.153 4.607 -0.328 1.00 15.00 C ATOM 482 O GLU A 458 4.238 4.250 -1.078 1.00 15.00 O ATOM 483 CB GLU A 458 7.032 5.694 -1.591 1.00 15.00 C ATOM 484 CG GLU A 458 7.908 6.685 -0.832 1.00 15.00 C ATOM 485 CD GLU A 458 7.189 7.366 0.318 1.00 15.00 C ATOM 486 OE1 GLU A 458 7.108 6.773 1.416 1.00 15.00 O ATOM 487 OE2 GLU A 458 6.720 8.506 0.137 1.00 15.00 O ATOM 0 H GLU A 458 6.235 3.245 -2.416 1.00 15.00 H new ATOM 0 HA GLU A 458 7.240 4.422 0.121 1.00 15.00 H new ATOM 0 HB2 GLU A 458 7.571 5.351 -2.474 1.00 15.00 H new ATOM 0 HB3 GLU A 458 6.139 6.210 -1.943 1.00 15.00 H new ATOM 0 HG2 GLU A 458 8.783 6.163 -0.446 1.00 15.00 H new ATOM 0 HG3 GLU A 458 8.270 7.444 -1.525 1.00 15.00 H new ATOM 494 N LYS A 459 4.948 5.134 0.868 1.00 15.00 N ATOM 495 CA LYS A 459 3.613 5.287 1.427 1.00 15.00 C ATOM 496 C LYS A 459 2.890 6.462 0.772 1.00 15.00 C ATOM 497 O LYS A 459 3.375 7.594 0.795 1.00 15.00 O ATOM 498 CB LYS A 459 3.708 5.486 2.944 1.00 15.00 C ATOM 499 CG LYS A 459 2.360 5.582 3.639 1.00 15.00 C ATOM 500 CD LYS A 459 2.509 5.571 5.154 1.00 15.00 C ATOM 501 CE LYS A 459 3.380 6.716 5.650 1.00 15.00 C ATOM 502 NZ LYS A 459 3.456 6.752 7.134 1.00 15.00 N ATOM 0 H LYS A 459 5.696 5.466 1.476 1.00 15.00 H new ATOM 0 HA LYS A 459 3.037 4.383 1.226 1.00 15.00 H new ATOM 0 HB2 LYS A 459 4.269 4.657 3.375 1.00 15.00 H new ATOM 0 HB3 LYS A 459 4.275 6.394 3.146 1.00 15.00 H new ATOM 0 HG2 LYS A 459 1.854 6.497 3.329 1.00 15.00 H new ATOM 0 HG3 LYS A 459 1.730 4.749 3.329 1.00 15.00 H new ATOM 0 HD2 LYS A 459 1.524 5.639 5.616 1.00 15.00 H new ATOM 0 HD3 LYS A 459 2.944 4.622 5.469 1.00 15.00 H new ATOM 0 HE2 LYS A 459 4.384 6.614 5.237 1.00 15.00 H new ATOM 0 HE3 LYS A 459 2.980 7.661 5.284 1.00 15.00 H new ATOM 0 HZ1 LYS A 459 4.058 7.546 7.432 1.00 15.00 H new ATOM 0 HZ2 LYS A 459 2.501 6.875 7.528 1.00 15.00 H new ATOM 0 HZ3 LYS A 459 3.862 5.860 7.483 1.00 15.00 H new ATOM 516 N PRO A 460 1.721 6.200 0.172 1.00 15.00 N ATOM 517 CA PRO A 460 0.934 7.225 -0.518 1.00 15.00 C ATOM 518 C PRO A 460 0.204 8.145 0.456 1.00 15.00 C ATOM 519 O PRO A 460 -0.094 7.752 1.587 1.00 15.00 O ATOM 520 CB PRO A 460 -0.058 6.402 -1.336 1.00 15.00 C ATOM 521 CG PRO A 460 -0.242 5.150 -0.561 1.00 15.00 C ATOM 522 CD PRO A 460 1.067 4.880 0.128 1.00 15.00 C ATOM 0 HA PRO A 460 1.553 7.891 -1.119 1.00 15.00 H new ATOM 0 HB2 PRO A 460 -1.002 6.932 -1.462 1.00 15.00 H new ATOM 0 HB3 PRO A 460 0.328 6.196 -2.335 1.00 15.00 H new ATOM 0 HG2 PRO A 460 -1.048 5.258 0.165 1.00 15.00 H new ATOM 0 HG3 PRO A 460 -0.513 4.323 -1.218 1.00 15.00 H new ATOM 0 HD2 PRO A 460 0.916 4.475 1.129 1.00 15.00 H new ATOM 0 HD3 PRO A 460 1.666 4.155 -0.422 1.00 15.00 H new