USER MOD reduce.3.24.130724 H: found=0, std=0, add=220, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 221 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 449 ASN : amide:sc= -0.525 K(o=-0.92,f=-10!) USER MOD Set 1.2: A 452 THR OG1 : rot 175:sc= -0.397 USER MOD Single : A 436 THR OG1 : rot 82:sc= 0.114 USER MOD Single : A 438 TYR OH : rot 180:sc= 0 USER MOD Single : A 439 LYS NZ :NH3+ -162:sc= -0.0317 (180deg=-0.272) USER MOD Single : A 440 THR OG1 : rot 180:sc= 0 USER MOD Single : A 444 LYS NZ :NH3+ 148:sc= 1.11 (180deg=0.365) USER MOD Single : A 445 THR OG1 : rot 51:sc= 0.255 USER MOD Single : A 446 TYR OH : rot 180:sc= 0 USER MOD Single : A 447 TYR OH : rot -130:sc= 1.18 USER MOD Single : A 448 TYR OH : rot 180:sc= 0 USER MOD Single : A 450 ASN : amide:sc= -0.131 X(o=-0.13,f=-0.42) USER MOD Single : A 455 SER OG : rot 38:sc= 0.192 USER MOD Single : A 456 THR OG1 : rot 180:sc= 0.0807 USER MOD Single : A 459 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 461 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 53 N TRP A 435 -4.266 0.029 -2.864 1.00 15.00 N ATOM 54 CA TRP A 435 -3.105 -0.126 -2.010 1.00 15.00 C ATOM 55 C TRP A 435 -3.579 -0.375 -0.585 1.00 15.00 C ATOM 56 O TRP A 435 -4.188 0.500 0.029 1.00 15.00 O ATOM 57 CB TRP A 435 -2.231 1.130 -2.054 1.00 15.00 C ATOM 58 CG TRP A 435 -1.947 1.620 -3.443 1.00 15.00 C ATOM 59 CD1 TRP A 435 -2.592 2.629 -4.103 1.00 15.00 C ATOM 60 CD2 TRP A 435 -0.952 1.123 -4.348 1.00 15.00 C ATOM 61 NE1 TRP A 435 -2.056 2.791 -5.354 1.00 15.00 N ATOM 62 CE2 TRP A 435 -1.047 1.882 -5.527 1.00 15.00 C ATOM 63 CE3 TRP A 435 0.015 0.118 -4.274 1.00 15.00 C ATOM 64 CZ2 TRP A 435 -0.219 1.664 -6.621 1.00 15.00 C ATOM 65 CZ3 TRP A 435 0.834 -0.099 -5.368 1.00 15.00 C ATOM 66 CH2 TRP A 435 0.712 0.672 -6.526 1.00 15.00 C ATOM 0 HA TRP A 435 -2.508 -0.968 -2.361 1.00 15.00 H new ATOM 0 HB2 TRP A 435 -2.723 1.924 -1.492 1.00 15.00 H new ATOM 0 HB3 TRP A 435 -1.286 0.922 -1.552 1.00 15.00 H new ATOM 0 HD1 TRP A 435 -3.405 3.213 -3.698 1.00 15.00 H new ATOM 0 HE1 TRP A 435 -2.360 3.478 -6.044 1.00 15.00 H new ATOM 0 HE3 TRP A 435 0.122 -0.478 -3.380 1.00 15.00 H new ATOM 0 HZ2 TRP A 435 -0.310 2.260 -7.517 1.00 15.00 H new ATOM 0 HZ3 TRP A 435 1.581 -0.878 -5.326 1.00 15.00 H new ATOM 0 HH2 TRP A 435 1.368 0.479 -7.362 1.00 15.00 H new ATOM 77 N THR A 436 -3.337 -1.568 -0.076 1.00 15.00 N ATOM 78 CA THR A 436 -3.811 -1.925 1.248 1.00 15.00 C ATOM 79 C THR A 436 -2.743 -1.649 2.301 1.00 15.00 C ATOM 80 O THR A 436 -1.574 -1.982 2.113 1.00 15.00 O ATOM 81 CB THR A 436 -4.225 -3.404 1.289 1.00 15.00 C ATOM 82 OG1 THR A 436 -4.982 -3.719 0.110 1.00 15.00 O ATOM 83 CG2 THR A 436 -5.065 -3.701 2.522 1.00 15.00 C ATOM 0 H THR A 436 -2.818 -2.303 -0.556 1.00 15.00 H new ATOM 0 HA THR A 436 -4.682 -1.309 1.473 1.00 15.00 H new ATOM 0 HB THR A 436 -3.323 -4.014 1.330 1.00 15.00 H new ATOM 0 HG1 THR A 436 -4.370 -3.901 -0.633 1.00 15.00 H new ATOM 0 HG21 THR A 436 -5.345 -4.754 2.527 1.00 15.00 H new ATOM 0 HG22 THR A 436 -4.488 -3.475 3.419 1.00 15.00 H new ATOM 0 HG23 THR A 436 -5.965 -3.087 2.506 1.00 15.00 H new ATOM 91 N GLU A 437 -3.160 -1.056 3.409 1.00 15.00 N ATOM 92 CA GLU A 437 -2.247 -0.652 4.466 1.00 15.00 C ATOM 93 C GLU A 437 -2.066 -1.783 5.475 1.00 15.00 C ATOM 94 O GLU A 437 -2.995 -2.134 6.206 1.00 15.00 O ATOM 95 CB GLU A 437 -2.802 0.590 5.173 1.00 15.00 C ATOM 96 CG GLU A 437 -1.925 1.130 6.294 1.00 15.00 C ATOM 97 CD GLU A 437 -0.769 1.973 5.795 1.00 15.00 C ATOM 98 OE1 GLU A 437 -0.990 3.167 5.482 1.00 15.00 O1- ATOM 99 OE2 GLU A 437 0.359 1.461 5.725 1.00 15.00 O ATOM 0 H GLU A 437 -4.139 -0.842 3.600 1.00 15.00 H new ATOM 0 HA GLU A 437 -1.277 -0.420 4.026 1.00 15.00 H new ATOM 0 HB2 GLU A 437 -2.948 1.377 4.433 1.00 15.00 H new ATOM 0 HB3 GLU A 437 -3.784 0.350 5.582 1.00 15.00 H new ATOM 0 HG2 GLU A 437 -2.537 1.728 6.969 1.00 15.00 H new ATOM 0 HG3 GLU A 437 -1.533 0.295 6.874 1.00 15.00 H new ATOM 106 N TYR A 438 -0.881 -2.377 5.480 1.00 15.00 N ATOM 107 CA TYR A 438 -0.531 -3.385 6.469 1.00 15.00 C ATOM 108 C TYR A 438 0.688 -2.936 7.256 1.00 15.00 C ATOM 109 O TYR A 438 1.776 -2.788 6.704 1.00 15.00 O ATOM 110 CB TYR A 438 -0.260 -4.741 5.811 1.00 15.00 C ATOM 111 CG TYR A 438 -1.495 -5.436 5.286 1.00 15.00 C ATOM 112 CD1 TYR A 438 -2.431 -5.977 6.158 1.00 15.00 C ATOM 113 CD2 TYR A 438 -1.721 -5.558 3.922 1.00 15.00 C ATOM 114 CE1 TYR A 438 -3.557 -6.619 5.685 1.00 15.00 C ATOM 115 CE2 TYR A 438 -2.845 -6.201 3.442 1.00 15.00 C ATOM 116 CZ TYR A 438 -3.759 -6.729 4.326 1.00 15.00 C ATOM 117 OH TYR A 438 -4.880 -7.372 3.852 1.00 15.00 O ATOM 0 H TYR A 438 -0.142 -2.176 4.806 1.00 15.00 H new ATOM 0 HA TYR A 438 -1.377 -3.503 7.146 1.00 15.00 H new ATOM 0 HB2 TYR A 438 0.440 -4.599 4.988 1.00 15.00 H new ATOM 0 HB3 TYR A 438 0.229 -5.392 6.536 1.00 15.00 H new ATOM 0 HD1 TYR A 438 -2.275 -5.894 7.223 1.00 15.00 H new ATOM 0 HD2 TYR A 438 -1.007 -5.144 3.225 1.00 15.00 H new ATOM 0 HE1 TYR A 438 -4.276 -7.033 6.376 1.00 15.00 H new ATOM 0 HE2 TYR A 438 -3.006 -6.289 2.378 1.00 15.00 H new ATOM 0 HH TYR A 438 -4.873 -7.362 2.872 1.00 15.00 H new ATOM 127 N LYS A 439 0.506 -2.709 8.543 1.00 15.00 N ATOM 128 CA LYS A 439 1.585 -2.220 9.382 1.00 15.00 C ATOM 129 C LYS A 439 1.971 -3.249 10.437 1.00 15.00 C ATOM 130 O LYS A 439 1.164 -3.607 11.298 1.00 15.00 O ATOM 131 CB LYS A 439 1.180 -0.897 10.038 1.00 15.00 C ATOM 132 CG LYS A 439 2.212 -0.353 11.010 1.00 15.00 C ATOM 133 CD LYS A 439 1.831 1.029 11.511 1.00 15.00 C ATOM 134 CE LYS A 439 2.720 1.468 12.663 1.00 15.00 C ATOM 135 NZ LYS A 439 2.486 0.649 13.881 1.00 15.00 N1+ ATOM 0 H LYS A 439 -0.378 -2.855 9.031 1.00 15.00 H new ATOM 0 HA LYS A 439 2.459 -2.048 8.753 1.00 15.00 H new ATOM 0 HB2 LYS A 439 1.002 -0.156 9.259 1.00 15.00 H new ATOM 0 HB3 LYS A 439 0.237 -1.038 10.566 1.00 15.00 H new ATOM 0 HG2 LYS A 439 2.311 -1.033 11.856 1.00 15.00 H new ATOM 0 HG3 LYS A 439 3.185 -0.308 10.522 1.00 15.00 H new ATOM 0 HD2 LYS A 439 1.910 1.747 10.695 1.00 15.00 H new ATOM 0 HD3 LYS A 439 0.790 1.026 11.834 1.00 15.00 H new ATOM 0 HE2 LYS A 439 3.766 1.388 12.366 1.00 15.00 H new ATOM 0 HE3 LYS A 439 2.532 2.518 12.889 1.00 15.00 H new ATOM 0 HZ1 LYS A 439 2.863 1.147 14.712 1.00 15.00 H new ATOM 0 HZ2 LYS A 439 1.465 0.494 14.004 1.00 15.00 H new ATOM 0 HZ3 LYS A 439 2.966 -0.268 13.780 1.00 15.00 H new ATOM 149 N THR A 440 3.204 -3.725 10.358 1.00 15.00 N ATOM 150 CA THR A 440 3.726 -4.660 11.337 1.00 15.00 C ATOM 151 C THR A 440 4.389 -3.903 12.483 1.00 15.00 C ATOM 152 O THR A 440 4.932 -2.807 12.281 1.00 15.00 O ATOM 153 CB THR A 440 4.737 -5.650 10.705 1.00 15.00 C ATOM 154 OG1 THR A 440 5.350 -6.459 11.718 1.00 15.00 O ATOM 155 CG2 THR A 440 5.819 -4.919 9.924 1.00 15.00 C ATOM 0 H THR A 440 3.864 -3.476 9.621 1.00 15.00 H new ATOM 0 HA THR A 440 2.886 -5.240 11.719 1.00 15.00 H new ATOM 0 HB THR A 440 4.180 -6.286 10.017 1.00 15.00 H new ATOM 0 HG1 THR A 440 5.984 -7.080 11.302 1.00 15.00 H new ATOM 0 HG21 THR A 440 6.510 -5.644 9.495 1.00 15.00 H new ATOM 0 HG22 THR A 440 5.360 -4.337 9.124 1.00 15.00 H new ATOM 0 HG23 THR A 440 6.362 -4.251 10.593 1.00 15.00 H new ATOM 163 N ALA A 441 4.349 -4.504 13.675 1.00 15.00 N ATOM 164 CA ALA A 441 4.880 -3.891 14.893 1.00 15.00 C ATOM 165 C ALA A 441 6.370 -3.594 14.775 1.00 15.00 C ATOM 166 O ALA A 441 6.928 -2.853 15.582 1.00 15.00 O ATOM 167 CB ALA A 441 4.619 -4.793 16.090 1.00 15.00 C ATOM 0 H ALA A 441 3.947 -5.430 13.822 1.00 15.00 H new ATOM 0 HA ALA A 441 4.365 -2.941 15.036 1.00 15.00 H new ATOM 0 HB1 ALA A 441 5.018 -4.327 16.991 1.00 15.00 H new ATOM 0 HB2 ALA A 441 3.546 -4.944 16.205 1.00 15.00 H new ATOM 0 HB3 ALA A 441 5.106 -5.756 15.933 1.00 15.00 H new ATOM 173 N ASP A 442 7.002 -4.175 13.762 1.00 15.00 N ATOM 174 CA ASP A 442 8.404 -3.905 13.466 1.00 15.00 C ATOM 175 C ASP A 442 8.583 -2.464 12.982 1.00 15.00 C ATOM 176 O ASP A 442 9.694 -1.941 12.919 1.00 15.00 O ATOM 177 CB ASP A 442 8.907 -4.898 12.414 1.00 15.00 C ATOM 178 CG ASP A 442 10.348 -4.666 12.010 1.00 15.00 C ATOM 179 OD1 ASP A 442 11.256 -5.099 12.747 1.00 15.00 O1- ATOM 180 OD2 ASP A 442 10.576 -4.075 10.937 1.00 15.00 O ATOM 0 H ASP A 442 6.562 -4.841 13.127 1.00 15.00 H new ATOM 0 HA ASP A 442 8.991 -4.028 14.376 1.00 15.00 H new ATOM 0 HB2 ASP A 442 8.805 -5.911 12.803 1.00 15.00 H new ATOM 0 HB3 ASP A 442 8.274 -4.831 11.529 1.00 15.00 H new ATOM 185 N GLY A 443 7.469 -1.817 12.659 1.00 15.00 N ATOM 186 CA GLY A 443 7.513 -0.451 12.189 1.00 15.00 C ATOM 187 C GLY A 443 7.635 -0.378 10.686 1.00 15.00 C ATOM 188 O GLY A 443 8.261 0.536 10.143 1.00 15.00 O ATOM 0 H GLY A 443 6.533 -2.219 12.716 1.00 15.00 H new ATOM 0 HA2 GLY A 443 6.610 0.072 12.506 1.00 15.00 H new ATOM 0 HA3 GLY A 443 8.357 0.064 12.647 1.00 15.00 H new ATOM 192 N LYS A 444 7.029 -1.340 10.010 1.00 15.00 N ATOM 193 CA LYS A 444 7.061 -1.378 8.553 1.00 15.00 C ATOM 194 C LYS A 444 5.651 -1.371 7.983 1.00 15.00 C ATOM 195 O LYS A 444 4.836 -2.239 8.305 1.00 15.00 O ATOM 196 CB LYS A 444 7.812 -2.612 8.039 1.00 15.00 C ATOM 197 CG LYS A 444 9.305 -2.611 8.342 1.00 15.00 C ATOM 198 CD LYS A 444 10.055 -3.594 7.450 1.00 15.00 C ATOM 199 CE LYS A 444 9.607 -5.032 7.675 1.00 15.00 C ATOM 200 NZ LYS A 444 10.219 -5.628 8.890 1.00 15.00 N1+ ATOM 0 H LYS A 444 6.510 -2.104 10.443 1.00 15.00 H new ATOM 0 HA LYS A 444 7.590 -0.486 8.219 1.00 15.00 H new ATOM 0 HB2 LYS A 444 7.365 -3.504 8.479 1.00 15.00 H new ATOM 0 HB3 LYS A 444 7.672 -2.684 6.960 1.00 15.00 H new ATOM 0 HG2 LYS A 444 9.706 -1.608 8.198 1.00 15.00 H new ATOM 0 HG3 LYS A 444 9.466 -2.871 9.388 1.00 15.00 H new ATOM 0 HD2 LYS A 444 9.899 -3.326 6.405 1.00 15.00 H new ATOM 0 HD3 LYS A 444 11.125 -3.514 7.643 1.00 15.00 H new ATOM 0 HE2 LYS A 444 8.521 -5.062 7.765 1.00 15.00 H new ATOM 0 HE3 LYS A 444 9.871 -5.633 6.805 1.00 15.00 H new ATOM 0 HZ1 LYS A 444 9.557 -6.310 9.313 1.00 15.00 H new ATOM 0 HZ2 LYS A 444 11.100 -6.116 8.631 1.00 15.00 H new ATOM 0 HZ3 LYS A 444 10.428 -4.876 9.578 1.00 15.00 H new ATOM 214 N THR A 445 5.367 -0.387 7.151 1.00 15.00 N ATOM 215 CA THR A 445 4.104 -0.334 6.441 1.00 15.00 C ATOM 216 C THR A 445 4.265 -0.915 5.044 1.00 15.00 C ATOM 217 O THR A 445 4.858 -0.287 4.163 1.00 15.00 O ATOM 218 CB THR A 445 3.579 1.110 6.343 1.00 15.00 C ATOM 219 OG1 THR A 445 4.632 1.981 5.910 1.00 15.00 O ATOM 220 CG2 THR A 445 3.040 1.584 7.685 1.00 15.00 C ATOM 0 H THR A 445 5.997 0.389 6.950 1.00 15.00 H new ATOM 0 HA THR A 445 3.380 -0.926 7.001 1.00 15.00 H new ATOM 0 HB THR A 445 2.766 1.131 5.618 1.00 15.00 H new ATOM 0 HG1 THR A 445 5.053 1.611 5.106 1.00 15.00 H new ATOM 0 HG21 THR A 445 2.675 2.607 7.590 1.00 15.00 H new ATOM 0 HG22 THR A 445 2.223 0.935 7.999 1.00 15.00 H new ATOM 0 HG23 THR A 445 3.836 1.551 8.429 1.00 15.00 H new ATOM 228 N TYR A 446 3.769 -2.123 4.855 1.00 15.00 N ATOM 229 CA TYR A 446 3.840 -2.772 3.564 1.00 15.00 C ATOM 230 C TYR A 446 2.480 -2.750 2.892 1.00 15.00 C ATOM 231 O TYR A 446 1.499 -3.303 3.399 1.00 15.00 O ATOM 232 CB TYR A 446 4.400 -4.202 3.673 1.00 15.00 C ATOM 233 CG TYR A 446 3.755 -5.086 4.725 1.00 15.00 C ATOM 234 CD1 TYR A 446 4.042 -4.918 6.074 1.00 15.00 C ATOM 235 CD2 TYR A 446 2.885 -6.110 4.366 1.00 15.00 C ATOM 236 CE1 TYR A 446 3.481 -5.739 7.032 1.00 15.00 C ATOM 237 CE2 TYR A 446 2.317 -6.932 5.318 1.00 15.00 C ATOM 238 CZ TYR A 446 2.617 -6.743 6.649 1.00 15.00 C ATOM 239 OH TYR A 446 2.063 -7.571 7.599 1.00 15.00 O ATOM 0 H TYR A 446 3.312 -2.674 5.582 1.00 15.00 H new ATOM 0 HA TYR A 446 4.538 -2.213 2.940 1.00 15.00 H new ATOM 0 HB2 TYR A 446 4.295 -4.688 2.703 1.00 15.00 H new ATOM 0 HB3 TYR A 446 5.468 -4.139 3.884 1.00 15.00 H new ATOM 0 HD1 TYR A 446 4.716 -4.131 6.379 1.00 15.00 H new ATOM 0 HD2 TYR A 446 2.650 -6.265 3.323 1.00 15.00 H new ATOM 0 HE1 TYR A 446 3.718 -5.596 8.076 1.00 15.00 H new ATOM 0 HE2 TYR A 446 1.641 -7.720 5.021 1.00 15.00 H new ATOM 0 HH TYR A 446 1.477 -8.224 7.162 1.00 15.00 H new ATOM 249 N TYR A 447 2.429 -2.081 1.758 1.00 15.00 N ATOM 250 CA TYR A 447 1.201 -1.916 1.015 1.00 15.00 C ATOM 251 C TYR A 447 1.024 -3.052 0.027 1.00 15.00 C ATOM 252 O TYR A 447 1.802 -3.198 -0.920 1.00 15.00 O ATOM 253 CB TYR A 447 1.192 -0.573 0.282 1.00 15.00 C ATOM 254 CG TYR A 447 1.147 0.625 1.202 1.00 15.00 C ATOM 255 CD1 TYR A 447 2.295 1.089 1.838 1.00 15.00 C ATOM 256 CD2 TYR A 447 -0.047 1.294 1.436 1.00 15.00 C ATOM 257 CE1 TYR A 447 2.250 2.182 2.678 1.00 15.00 C ATOM 258 CE2 TYR A 447 -0.099 2.388 2.275 1.00 15.00 C ATOM 259 CZ TYR A 447 1.052 2.828 2.892 1.00 15.00 C ATOM 260 OH TYR A 447 0.999 3.914 3.731 1.00 15.00 O ATOM 0 H TYR A 447 3.240 -1.637 1.327 1.00 15.00 H new ATOM 0 HA TYR A 447 0.370 -1.932 1.720 1.00 15.00 H new ATOM 0 HB2 TYR A 447 2.082 -0.505 -0.344 1.00 15.00 H new ATOM 0 HB3 TYR A 447 0.330 -0.540 -0.385 1.00 15.00 H new ATOM 0 HD1 TYR A 447 3.236 0.585 1.671 1.00 15.00 H new ATOM 0 HD2 TYR A 447 -0.950 0.952 0.953 1.00 15.00 H new ATOM 0 HE1 TYR A 447 3.149 2.530 3.165 1.00 15.00 H new ATOM 0 HE2 TYR A 447 -1.036 2.896 2.447 1.00 15.00 H new ATOM 0 HH TYR A 447 0.270 3.795 4.375 1.00 15.00 H new ATOM 270 N TYR A 448 0.005 -3.857 0.257 1.00 15.00 N ATOM 271 CA TYR A 448 -0.276 -4.984 -0.610 1.00 15.00 C ATOM 272 C TYR A 448 -1.214 -4.557 -1.724 1.00 15.00 C ATOM 273 O TYR A 448 -2.327 -4.091 -1.474 1.00 15.00 O ATOM 274 CB TYR A 448 -0.886 -6.139 0.188 1.00 15.00 C ATOM 275 CG TYR A 448 -1.235 -7.342 -0.662 1.00 15.00 C ATOM 276 CD1 TYR A 448 -0.240 -8.134 -1.224 1.00 15.00 C ATOM 277 CD2 TYR A 448 -2.561 -7.685 -0.904 1.00 15.00 C ATOM 278 CE1 TYR A 448 -0.556 -9.231 -2.003 1.00 15.00 C ATOM 279 CE2 TYR A 448 -2.884 -8.781 -1.681 1.00 15.00 C ATOM 280 CZ TYR A 448 -1.879 -9.549 -2.229 1.00 15.00 C ATOM 281 OH TYR A 448 -2.199 -10.639 -3.003 1.00 15.00 O ATOM 0 H TYR A 448 -0.643 -3.751 1.038 1.00 15.00 H new ATOM 0 HA TYR A 448 0.660 -5.330 -1.049 1.00 15.00 H new ATOM 0 HB2 TYR A 448 -0.185 -6.444 0.965 1.00 15.00 H new ATOM 0 HB3 TYR A 448 -1.786 -5.787 0.692 1.00 15.00 H new ATOM 0 HD1 TYR A 448 0.797 -7.888 -1.049 1.00 15.00 H new ATOM 0 HD2 TYR A 448 -3.351 -7.085 -0.478 1.00 15.00 H new ATOM 0 HE1 TYR A 448 0.229 -9.836 -2.432 1.00 15.00 H new ATOM 0 HE2 TYR A 448 -3.919 -9.035 -1.858 1.00 15.00 H new ATOM 0 HH TYR A 448 -3.174 -10.724 -3.062 1.00 15.00 H new ATOM 291 N ASN A 449 -0.747 -4.707 -2.952 1.00 15.00 N ATOM 292 CA ASN A 449 -1.522 -4.322 -4.117 1.00 15.00 C ATOM 293 C ASN A 449 -1.598 -5.480 -5.096 1.00 15.00 C ATOM 294 O ASN A 449 -0.652 -6.265 -5.224 1.00 15.00 O ATOM 295 CB ASN A 449 -0.893 -3.108 -4.799 1.00 15.00 C ATOM 296 CG ASN A 449 0.430 -3.424 -5.473 1.00 15.00 C ATOM 297 OD1 ASN A 449 0.466 -3.794 -6.644 1.00 15.00 O ATOM 298 ND2 ASN A 449 1.526 -3.280 -4.743 1.00 15.00 N ATOM 0 H ASN A 449 0.171 -5.095 -3.168 1.00 15.00 H new ATOM 0 HA ASN A 449 -2.529 -4.060 -3.793 1.00 15.00 H new ATOM 0 HB2 ASN A 449 -1.588 -2.715 -5.541 1.00 15.00 H new ATOM 0 HB3 ASN A 449 -0.739 -2.322 -4.059 1.00 15.00 H new ATOM 0 HD21 ASN A 449 2.440 -3.479 -5.150 1.00 15.00 H new ATOM 0 HD22 ASN A 449 1.456 -2.971 -3.774 1.00 15.00 H new ATOM 305 N ASN A 450 -2.714 -5.563 -5.805 1.00 15.00 N ATOM 306 CA ASN A 450 -2.927 -6.622 -6.782 1.00 15.00 C ATOM 307 C ASN A 450 -2.339 -6.245 -8.141 1.00 15.00 C ATOM 308 O ASN A 450 -2.502 -6.980 -9.113 1.00 15.00 O ATOM 309 CB ASN A 450 -4.424 -6.926 -6.925 1.00 15.00 C ATOM 310 CG ASN A 450 -5.231 -5.702 -7.312 1.00 15.00 C ATOM 311 OD1 ASN A 450 -5.695 -4.959 -6.450 1.00 15.00 O ATOM 312 ND2 ASN A 450 -5.414 -5.485 -8.605 1.00 15.00 N ATOM 0 H ASN A 450 -3.490 -4.906 -5.722 1.00 15.00 H new ATOM 0 HA ASN A 450 -2.415 -7.515 -6.423 1.00 15.00 H new ATOM 0 HB2 ASN A 450 -4.564 -7.702 -7.678 1.00 15.00 H new ATOM 0 HB3 ASN A 450 -4.802 -7.324 -5.983 1.00 15.00 H new ATOM 0 HD21 ASN A 450 -5.956 -4.678 -8.915 1.00 15.00 H new ATOM 0 HD22 ASN A 450 -5.013 -6.124 -9.291 1.00 15.00 H new ATOM 319 N ARG A 451 -1.643 -5.110 -8.210 1.00 15.00 N ATOM 320 CA ARG A 451 -1.015 -4.686 -9.457 1.00 15.00 C ATOM 321 C ARG A 451 0.249 -5.492 -9.712 1.00 15.00 C ATOM 322 O ARG A 451 0.538 -5.879 -10.843 1.00 15.00 O ATOM 323 CB ARG A 451 -0.681 -3.194 -9.446 1.00 15.00 C ATOM 324 CG ARG A 451 -1.891 -2.298 -9.269 1.00 15.00 C ATOM 325 CD ARG A 451 -1.528 -0.836 -9.450 1.00 15.00 C ATOM 326 NE ARG A 451 -2.638 0.041 -9.104 1.00 15.00 N ATOM 327 CZ ARG A 451 -2.547 1.359 -9.003 1.00 15.00 C ATOM 328 NH1 ARG A 451 -1.449 1.989 -9.405 1.00 15.00 N1+ ATOM 329 NH2 ARG A 451 -3.583 2.048 -8.556 1.00 15.00 N ATOM 0 H ARG A 451 -1.502 -4.475 -7.425 1.00 15.00 H new ATOM 0 HA ARG A 451 -1.731 -4.865 -10.259 1.00 15.00 H new ATOM 0 HB2 ARG A 451 0.027 -2.996 -8.642 1.00 15.00 H new ATOM 0 HB3 ARG A 451 -0.183 -2.936 -10.380 1.00 15.00 H new ATOM 0 HG2 ARG A 451 -2.660 -2.576 -9.990 1.00 15.00 H new ATOM 0 HG3 ARG A 451 -2.315 -2.449 -8.276 1.00 15.00 H new ATOM 0 HD2 ARG A 451 -0.666 -0.595 -8.828 1.00 15.00 H new ATOM 0 HD3 ARG A 451 -1.233 -0.659 -10.484 1.00 15.00 H new ATOM 0 HE ARG A 451 -3.546 -0.388 -8.928 1.00 15.00 H new ATOM 0 HH11 ARG A 451 -0.670 1.458 -9.794 1.00 15.00 H new ATOM 0 HH12 ARG A 451 -1.385 3.004 -9.325 1.00 15.00 H new ATOM 0 HH21 ARG A 451 -4.442 1.565 -8.293 1.00 15.00 H new ATOM 0 HH22 ARG A 451 -3.524 3.063 -8.474 1.00 15.00 H new ATOM 343 N THR A 452 1.023 -5.696 -8.662 1.00 15.00 N ATOM 344 CA THR A 452 2.200 -6.543 -8.742 1.00 15.00 C ATOM 345 C THR A 452 2.043 -7.801 -7.889 1.00 15.00 C ATOM 346 O THR A 452 2.942 -8.643 -7.855 1.00 15.00 O ATOM 347 CB THR A 452 3.455 -5.777 -8.289 1.00 15.00 C ATOM 348 OG1 THR A 452 3.183 -5.084 -7.063 1.00 15.00 O ATOM 349 CG2 THR A 452 3.902 -4.786 -9.353 1.00 15.00 C ATOM 0 H THR A 452 0.858 -5.286 -7.742 1.00 15.00 H new ATOM 0 HA THR A 452 2.312 -6.839 -9.785 1.00 15.00 H new ATOM 0 HB THR A 452 4.259 -6.496 -8.132 1.00 15.00 H new ATOM 0 HG1 THR A 452 4.006 -4.664 -6.735 1.00 15.00 H new ATOM 0 HG21 THR A 452 4.791 -4.258 -9.008 1.00 15.00 H new ATOM 0 HG22 THR A 452 4.133 -5.321 -10.274 1.00 15.00 H new ATOM 0 HG23 THR A 452 3.103 -4.068 -9.540 1.00 15.00 H new ATOM 357 N LEU A 453 0.887 -7.929 -7.219 1.00 15.00 N ATOM 358 CA LEU A 453 0.650 -9.019 -6.269 1.00 15.00 C ATOM 359 C LEU A 453 1.703 -8.982 -5.166 1.00 15.00 C ATOM 360 O LEU A 453 2.017 -10.000 -4.550 1.00 15.00 O ATOM 361 CB LEU A 453 0.671 -10.388 -6.975 1.00 15.00 C ATOM 362 CG LEU A 453 -0.561 -10.728 -7.822 1.00 15.00 C ATOM 363 CD1 LEU A 453 -0.614 -9.884 -9.086 1.00 15.00 C ATOM 364 CD2 LEU A 453 -0.565 -12.207 -8.171 1.00 15.00 C ATOM 0 H LEU A 453 0.101 -7.287 -7.321 1.00 15.00 H new ATOM 0 HA LEU A 453 -0.339 -8.881 -5.831 1.00 15.00 H new ATOM 0 HB2 LEU A 453 1.551 -10.430 -7.617 1.00 15.00 H new ATOM 0 HB3 LEU A 453 0.792 -11.163 -6.218 1.00 15.00 H new ATOM 0 HG LEU A 453 -1.449 -10.500 -7.233 1.00 15.00 H new ATOM 0 HD11 LEU A 453 -1.499 -10.150 -9.664 1.00 15.00 H new ATOM 0 HD12 LEU A 453 -0.659 -8.829 -8.817 1.00 15.00 H new ATOM 0 HD13 LEU A 453 0.279 -10.068 -9.684 1.00 15.00 H new ATOM 0 HD21 LEU A 453 -1.445 -12.437 -8.773 1.00 15.00 H new ATOM 0 HD22 LEU A 453 0.335 -12.450 -8.736 1.00 15.00 H new ATOM 0 HD23 LEU A 453 -0.588 -12.797 -7.255 1.00 15.00 H new ATOM 376 N GLU A 454 2.192 -7.782 -4.878 1.00 15.00 N ATOM 377 CA GLU A 454 3.339 -7.613 -3.998 1.00 15.00 C ATOM 378 C GLU A 454 3.052 -6.586 -2.911 1.00 15.00 C ATOM 379 O GLU A 454 2.345 -5.602 -3.138 1.00 15.00 O ATOM 380 CB GLU A 454 4.557 -7.170 -4.820 1.00 15.00 C ATOM 381 CG GLU A 454 5.809 -6.928 -3.990 1.00 15.00 C ATOM 382 CD GLU A 454 6.986 -6.477 -4.826 1.00 15.00 C ATOM 383 OE1 GLU A 454 7.681 -7.342 -5.395 1.00 15.00 O ATOM 384 OE2 GLU A 454 7.226 -5.252 -4.919 1.00 15.00 O1- ATOM 0 H GLU A 454 1.810 -6.910 -5.243 1.00 15.00 H new ATOM 0 HA GLU A 454 3.545 -8.569 -3.517 1.00 15.00 H new ATOM 0 HB2 GLU A 454 4.772 -7.931 -5.570 1.00 15.00 H new ATOM 0 HB3 GLU A 454 4.307 -6.255 -5.357 1.00 15.00 H new ATOM 0 HG2 GLU A 454 5.597 -6.174 -3.232 1.00 15.00 H new ATOM 0 HG3 GLU A 454 6.073 -7.845 -3.463 1.00 15.00 H new ATOM 391 N SER A 455 3.603 -6.823 -1.732 1.00 15.00 N ATOM 392 CA SER A 455 3.565 -5.849 -0.662 1.00 15.00 C ATOM 393 C SER A 455 4.804 -4.964 -0.733 1.00 15.00 C ATOM 394 O SER A 455 5.921 -5.425 -0.487 1.00 15.00 O ATOM 395 CB SER A 455 3.485 -6.558 0.689 1.00 15.00 C ATOM 396 OG SER A 455 4.430 -7.613 0.761 1.00 15.00 O ATOM 0 H SER A 455 4.085 -7.690 -1.494 1.00 15.00 H new ATOM 0 HA SER A 455 2.680 -5.223 -0.773 1.00 15.00 H new ATOM 0 HB2 SER A 455 3.669 -5.843 1.491 1.00 15.00 H new ATOM 0 HB3 SER A 455 2.480 -6.953 0.839 1.00 15.00 H new ATOM 0 HG SER A 455 5.257 -7.342 0.311 1.00 15.00 H new ATOM 402 N THR A 456 4.609 -3.709 -1.101 1.00 15.00 N ATOM 403 CA THR A 456 5.719 -2.788 -1.268 1.00 15.00 C ATOM 404 C THR A 456 5.906 -1.937 -0.017 1.00 15.00 C ATOM 405 O THR A 456 4.938 -1.568 0.644 1.00 15.00 O ATOM 406 CB THR A 456 5.517 -1.880 -2.504 1.00 15.00 C ATOM 407 OG1 THR A 456 6.644 -1.009 -2.672 1.00 15.00 O ATOM 408 CG2 THR A 456 4.244 -1.052 -2.382 1.00 15.00 C ATOM 0 H THR A 456 3.692 -3.305 -1.290 1.00 15.00 H new ATOM 0 HA THR A 456 6.618 -3.383 -1.427 1.00 15.00 H new ATOM 0 HB THR A 456 5.424 -2.526 -3.377 1.00 15.00 H new ATOM 0 HG1 THR A 456 6.504 -0.441 -3.458 1.00 15.00 H new ATOM 0 HG21 THR A 456 4.132 -0.425 -3.267 1.00 15.00 H new ATOM 0 HG22 THR A 456 3.384 -1.717 -2.297 1.00 15.00 H new ATOM 0 HG23 THR A 456 4.304 -0.421 -1.495 1.00 15.00 H new ATOM 416 N PHE A 457 7.155 -1.642 0.313 1.00 15.00 N ATOM 417 CA PHE A 457 7.465 -0.838 1.487 1.00 15.00 C ATOM 418 C PHE A 457 7.599 0.632 1.106 1.00 15.00 C ATOM 419 O PHE A 457 7.937 1.480 1.937 1.00 15.00 O ATOM 420 CB PHE A 457 8.750 -1.336 2.150 1.00 15.00 C ATOM 421 CG PHE A 457 8.638 -2.731 2.695 1.00 15.00 C ATOM 422 CD1 PHE A 457 8.057 -2.958 3.932 1.00 15.00 C ATOM 423 CD2 PHE A 457 9.105 -3.814 1.969 1.00 15.00 C ATOM 424 CE1 PHE A 457 7.944 -4.239 4.435 1.00 15.00 C ATOM 425 CE2 PHE A 457 8.997 -5.098 2.469 1.00 15.00 C ATOM 426 CZ PHE A 457 8.414 -5.310 3.703 1.00 15.00 C ATOM 0 H PHE A 457 7.972 -1.948 -0.216 1.00 15.00 H new ATOM 0 HA PHE A 457 6.646 -0.937 2.200 1.00 15.00 H new ATOM 0 HB2 PHE A 457 9.562 -1.302 1.423 1.00 15.00 H new ATOM 0 HB3 PHE A 457 9.019 -0.658 2.960 1.00 15.00 H new ATOM 0 HD1 PHE A 457 7.688 -2.123 4.510 1.00 15.00 H new ATOM 0 HD2 PHE A 457 9.558 -3.654 1.002 1.00 15.00 H new ATOM 0 HE1 PHE A 457 7.488 -4.402 5.400 1.00 15.00 H new ATOM 0 HE2 PHE A 457 9.368 -5.935 1.895 1.00 15.00 H new ATOM 0 HZ PHE A 457 8.326 -6.313 4.094 1.00 15.00 H new ATOM 436 N GLU A 458 7.333 0.929 -0.155 1.00 15.00 N ATOM 437 CA GLU A 458 7.365 2.297 -0.634 1.00 15.00 C ATOM 438 C GLU A 458 5.946 2.852 -0.687 1.00 15.00 C ATOM 439 O GLU A 458 5.086 2.296 -1.374 1.00 15.00 O ATOM 440 CB GLU A 458 8.011 2.364 -2.021 1.00 15.00 C ATOM 441 CG GLU A 458 8.451 3.764 -2.417 1.00 15.00 C ATOM 442 CD GLU A 458 9.606 4.263 -1.573 1.00 15.00 C ATOM 443 OE1 GLU A 458 9.413 4.493 -0.359 1.00 15.00 O1- ATOM 444 OE2 GLU A 458 10.721 4.412 -2.113 1.00 15.00 O ATOM 0 H GLU A 458 7.092 0.238 -0.866 1.00 15.00 H new ATOM 0 HA GLU A 458 7.962 2.899 0.051 1.00 15.00 H new ATOM 0 HB2 GLU A 458 8.875 1.700 -2.043 1.00 15.00 H new ATOM 0 HB3 GLU A 458 7.303 1.991 -2.761 1.00 15.00 H new ATOM 0 HG2 GLU A 458 8.743 3.767 -3.467 1.00 15.00 H new ATOM 0 HG3 GLU A 458 7.609 4.449 -2.318 1.00 15.00 H new ATOM 451 N LYS A 459 5.701 3.929 0.051 1.00 15.00 N ATOM 452 CA LYS A 459 4.385 4.552 0.079 1.00 15.00 C ATOM 453 C LYS A 459 3.998 5.039 -1.315 1.00 15.00 C ATOM 454 O LYS A 459 4.696 5.863 -1.906 1.00 15.00 O ATOM 455 CB LYS A 459 4.358 5.715 1.073 1.00 15.00 C ATOM 456 CG LYS A 459 4.689 5.307 2.503 1.00 15.00 C ATOM 457 CD LYS A 459 4.468 6.452 3.479 1.00 15.00 C ATOM 458 CE LYS A 459 2.996 6.810 3.587 1.00 15.00 C ATOM 459 NZ LYS A 459 2.778 8.012 4.433 1.00 15.00 N1+ ATOM 0 H LYS A 459 6.398 4.388 0.638 1.00 15.00 H new ATOM 0 HA LYS A 459 3.660 3.805 0.403 1.00 15.00 H new ATOM 0 HB2 LYS A 459 5.068 6.475 0.748 1.00 15.00 H new ATOM 0 HB3 LYS A 459 3.369 6.174 1.055 1.00 15.00 H new ATOM 0 HG2 LYS A 459 4.070 4.458 2.792 1.00 15.00 H new ATOM 0 HG3 LYS A 459 5.727 4.978 2.557 1.00 15.00 H new ATOM 0 HD2 LYS A 459 4.850 6.174 4.461 1.00 15.00 H new ATOM 0 HD3 LYS A 459 5.034 7.325 3.153 1.00 15.00 H new ATOM 0 HE2 LYS A 459 2.592 6.989 2.591 1.00 15.00 H new ATOM 0 HE3 LYS A 459 2.447 5.967 4.006 1.00 15.00 H new ATOM 0 HZ1 LYS A 459 1.761 8.223 4.481 1.00 15.00 H new ATOM 0 HZ2 LYS A 459 3.140 7.832 5.391 1.00 15.00 H new ATOM 0 HZ3 LYS A 459 3.280 8.823 4.020 1.00 15.00 H new ATOM 473 N PRO A 460 2.884 4.516 -1.856 1.00 15.00 N ATOM 474 CA PRO A 460 2.415 4.848 -3.205 1.00 15.00 C ATOM 475 C PRO A 460 2.299 6.349 -3.444 1.00 15.00 C ATOM 476 O PRO A 460 1.622 7.060 -2.699 1.00 15.00 O ATOM 477 CB PRO A 460 1.034 4.197 -3.271 1.00 15.00 C ATOM 478 CG PRO A 460 1.095 3.079 -2.292 1.00 15.00 C ATOM 479 CD PRO A 460 1.999 3.543 -1.190 1.00 15.00 C ATOM 0 HA PRO A 460 3.112 4.497 -3.966 1.00 15.00 H new ATOM 0 HB2 PRO A 460 0.249 4.907 -3.012 1.00 15.00 H new ATOM 0 HB3 PRO A 460 0.816 3.833 -4.275 1.00 15.00 H new ATOM 0 HG2 PRO A 460 0.103 2.842 -1.909 1.00 15.00 H new ATOM 0 HG3 PRO A 460 1.482 2.173 -2.758 1.00 15.00 H new ATOM 0 HD2 PRO A 460 1.437 4.003 -0.377 1.00 15.00 H new ATOM 0 HD3 PRO A 460 2.564 2.716 -0.759 1.00 15.00 H new ATOM 487 N GLN A 461 2.948 6.817 -4.502 1.00 15.00 N ATOM 488 CA GLN A 461 2.954 8.238 -4.845 1.00 15.00 C ATOM 489 C GLN A 461 1.587 8.708 -5.347 1.00 15.00 C ATOM 490 O GLN A 461 1.349 9.906 -5.488 1.00 15.00 O ATOM 491 CB GLN A 461 4.020 8.518 -5.904 1.00 15.00 C ATOM 492 CG GLN A 461 3.885 7.646 -7.139 1.00 15.00 C ATOM 493 CD GLN A 461 4.900 7.984 -8.209 1.00 15.00 C ATOM 494 OE1 GLN A 461 4.643 8.799 -9.087 1.00 15.00 O ATOM 495 NE2 GLN A 461 6.068 7.373 -8.127 1.00 15.00 N ATOM 0 H GLN A 461 3.482 6.230 -5.143 1.00 15.00 H new ATOM 0 HA GLN A 461 3.185 8.795 -3.937 1.00 15.00 H new ATOM 0 HB2 GLN A 461 3.962 9.566 -6.200 1.00 15.00 H new ATOM 0 HB3 GLN A 461 5.006 8.365 -5.466 1.00 15.00 H new ATOM 0 HG2 GLN A 461 3.999 6.600 -6.854 1.00 15.00 H new ATOM 0 HG3 GLN A 461 2.881 7.757 -7.549 1.00 15.00 H new ATOM 0 HE21 GLN A 461 6.241 6.701 -7.379 1.00 15.00 H new ATOM 0 HE22 GLN A 461 6.798 7.573 -8.811 1.00 15.00 H new ATOM 504 N GLU A 462 0.700 7.765 -5.636 1.00 15.00 N ATOM 505 CA GLU A 462 -0.643 8.107 -6.086 1.00 15.00 C ATOM 506 C GLU A 462 -1.638 8.022 -4.937 1.00 15.00 C ATOM 507 O GLU A 462 -2.817 8.335 -5.099 1.00 15.00 O ATOM 508 CB GLU A 462 -1.094 7.190 -7.225 1.00 15.00 C ATOM 509 CG GLU A 462 -1.013 5.709 -6.892 1.00 15.00 C ATOM 510 CD GLU A 462 -1.800 4.853 -7.861 1.00 15.00 C ATOM 511 OE1 GLU A 462 -1.324 4.621 -8.991 1.00 15.00 O ATOM 512 OE2 GLU A 462 -2.897 4.392 -7.492 1.00 15.00 O1- ATOM 0 H GLU A 462 0.884 6.764 -5.568 1.00 15.00 H new ATOM 0 HA GLU A 462 -0.612 9.133 -6.454 1.00 15.00 H new ATOM 0 HB2 GLU A 462 -2.122 7.437 -7.492 1.00 15.00 H new ATOM 0 HB3 GLU A 462 -0.480 7.389 -8.103 1.00 15.00 H new ATOM 0 HG2 GLU A 462 0.031 5.395 -6.900 1.00 15.00 H new ATOM 0 HG3 GLU A 462 -1.388 5.546 -5.881 1.00 15.00 H new