USER MOD reduce.3.24.130724 H: found=0, std=0, add=211, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 212 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 447 TYR OH : rot 0:sc= 0.929 USER MOD Set 1.2: A 459 LYS NZ :NH3+ 167:sc= -0.206 (180deg=-1.7) USER MOD Single : A 436 THR OG1 : 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= -0.736 USER MOD Single : A 444 LYS NZ :NH3+ 152:sc= 1.19 (180deg=0.95) USER MOD Single : A 445 THR OG1 : rot 160:sc= -0.305 USER MOD Single : A 446 TYR OH : rot 180:sc= 0 USER MOD Single : A 448 TYR OH : rot -96:sc= 0.113 USER MOD Single : A 449 ASN : amide:sc= -3.35! C(o=-3.3!,f=-14!) USER MOD Single : A 450 ASN :FLIP amide:sc= -1.74 F(o=-7.9!,f=-1.7) USER MOD Single : A 452 THR OG1 : rot 169:sc= 0.469 USER MOD Single : A 455 SER OG : rot 35:sc= 0.357 USER MOD Single : A 456 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 12 N GLU A 434 -8.553 4.847 3.386 1.00 15.00 N ATOM 13 CA GLU A 434 -7.833 5.327 2.218 1.00 15.00 C ATOM 14 C GLU A 434 -6.591 4.474 1.951 1.00 15.00 C ATOM 15 O GLU A 434 -5.916 4.627 0.932 1.00 15.00 O ATOM 16 CB GLU A 434 -7.454 6.797 2.453 1.00 15.00 C ATOM 17 CG GLU A 434 -6.703 7.457 1.312 1.00 15.00 C ATOM 18 CD GLU A 434 -6.561 8.949 1.507 1.00 15.00 C ATOM 19 OE1 GLU A 434 -5.758 9.372 2.364 1.00 15.00 O ATOM 20 OE2 GLU A 434 -7.253 9.704 0.801 1.00 15.00 O1- ATOM 0 HA GLU A 434 -8.468 5.249 1.336 1.00 15.00 H new ATOM 0 HB2 GLU A 434 -8.364 7.365 2.645 1.00 15.00 H new ATOM 0 HB3 GLU A 434 -6.843 6.859 3.354 1.00 15.00 H new ATOM 0 HG2 GLU A 434 -5.714 7.008 1.223 1.00 15.00 H new ATOM 0 HG3 GLU A 434 -7.226 7.263 0.375 1.00 15.00 H new ATOM 27 N TRP A 435 -6.303 3.556 2.865 1.00 15.00 N ATOM 28 CA TRP A 435 -5.078 2.775 2.791 1.00 15.00 C ATOM 29 C TRP A 435 -5.360 1.353 2.327 1.00 15.00 C ATOM 30 O TRP A 435 -6.017 0.579 3.022 1.00 15.00 O ATOM 31 CB TRP A 435 -4.372 2.780 4.153 1.00 15.00 C ATOM 32 CG TRP A 435 -4.149 4.173 4.670 1.00 15.00 C ATOM 33 CD1 TRP A 435 -4.410 4.654 5.923 1.00 15.00 C ATOM 34 CD2 TRP A 435 -3.650 5.280 3.916 1.00 15.00 C ATOM 35 NE1 TRP A 435 -4.093 5.993 5.985 1.00 15.00 N ATOM 36 CE2 TRP A 435 -3.627 6.397 4.769 1.00 15.00 C ATOM 37 CE3 TRP A 435 -3.219 5.432 2.601 1.00 15.00 C ATOM 38 CZ2 TRP A 435 -3.192 7.648 4.347 1.00 15.00 C ATOM 39 CZ3 TRP A 435 -2.791 6.669 2.185 1.00 15.00 C ATOM 40 CH2 TRP A 435 -2.779 7.766 3.053 1.00 15.00 C ATOM 0 H TRP A 435 -6.899 3.336 3.663 1.00 15.00 H new ATOM 0 HA TRP A 435 -4.418 3.233 2.054 1.00 15.00 H new ATOM 0 HB2 TRP A 435 -4.969 2.218 4.872 1.00 15.00 H new ATOM 0 HB3 TRP A 435 -3.413 2.269 4.066 1.00 15.00 H new ATOM 0 HD1 TRP A 435 -4.806 4.071 6.742 1.00 15.00 H new ATOM 0 HE1 TRP A 435 -4.191 6.587 6.808 1.00 15.00 H new ATOM 0 HE3 TRP A 435 -3.221 4.593 1.921 1.00 15.00 H new ATOM 0 HZ2 TRP A 435 -3.182 8.494 5.018 1.00 15.00 H new ATOM 0 HZ3 TRP A 435 -2.457 6.798 1.166 1.00 15.00 H new ATOM 0 HH2 TRP A 435 -2.436 8.724 2.691 1.00 15.00 H new ATOM 51 N THR A 436 -4.869 1.021 1.141 1.00 15.00 N ATOM 52 CA THR A 436 -5.070 -0.302 0.577 1.00 15.00 C ATOM 53 C THR A 436 -3.949 -1.239 0.990 1.00 15.00 C ATOM 54 O THR A 436 -2.773 -0.903 0.862 1.00 15.00 O ATOM 55 CB THR A 436 -5.114 -0.259 -0.967 1.00 15.00 C ATOM 56 OG1 THR A 436 -6.230 0.525 -1.407 1.00 15.00 O ATOM 57 CG2 THR A 436 -5.191 -1.668 -1.564 1.00 15.00 C ATOM 0 H THR A 436 -4.328 1.653 0.551 1.00 15.00 H new ATOM 0 HA THR A 436 -6.025 -0.664 0.958 1.00 15.00 H new ATOM 0 HB THR A 436 -4.190 0.203 -1.316 1.00 15.00 H new ATOM 0 HG1 THR A 436 -6.248 0.548 -2.387 1.00 15.00 H new ATOM 0 HG21 THR A 436 -5.220 -1.601 -2.652 1.00 15.00 H new ATOM 0 HG22 THR A 436 -4.315 -2.241 -1.259 1.00 15.00 H new ATOM 0 HG23 THR A 436 -6.092 -2.166 -1.207 1.00 15.00 H new ATOM 65 N GLU A 437 -4.318 -2.408 1.480 1.00 15.00 N ATOM 66 CA GLU A 437 -3.355 -3.460 1.709 1.00 15.00 C ATOM 67 C GLU A 437 -3.252 -4.299 0.444 1.00 15.00 C ATOM 68 O GLU A 437 -4.209 -4.970 0.053 1.00 15.00 O ATOM 69 CB GLU A 437 -3.763 -4.340 2.899 1.00 15.00 C ATOM 70 CG GLU A 437 -5.179 -4.899 2.800 1.00 15.00 C ATOM 71 CD GLU A 437 -5.365 -6.176 3.593 1.00 15.00 C ATOM 72 OE1 GLU A 437 -5.091 -7.267 3.044 1.00 15.00 O ATOM 73 OE2 GLU A 437 -5.801 -6.104 4.758 1.00 15.00 O1- ATOM 0 H GLU A 437 -5.278 -2.649 1.726 1.00 15.00 H new ATOM 0 HA GLU A 437 -2.388 -3.017 1.949 1.00 15.00 H new ATOM 0 HB2 GLU A 437 -3.061 -5.170 2.982 1.00 15.00 H new ATOM 0 HB3 GLU A 437 -3.677 -3.757 3.816 1.00 15.00 H new ATOM 0 HG2 GLU A 437 -5.886 -4.150 3.156 1.00 15.00 H new ATOM 0 HG3 GLU A 437 -5.417 -5.089 1.753 1.00 15.00 H new ATOM 80 N ARG A 438 -2.121 -4.230 -0.234 1.00 15.00 N ATOM 81 CA ARG A 438 -1.967 -4.990 -1.453 1.00 15.00 C ATOM 82 C ARG A 438 -1.148 -6.224 -1.171 1.00 15.00 C ATOM 83 O ARG A 438 0.079 -6.176 -1.083 1.00 15.00 O ATOM 84 CB ARG A 438 -1.367 -4.143 -2.575 1.00 15.00 C ATOM 85 CG ARG A 438 -2.358 -3.136 -3.144 1.00 15.00 C ATOM 86 CD ARG A 438 -1.801 -2.406 -4.358 1.00 15.00 C ATOM 87 NE ARG A 438 -1.443 -3.319 -5.444 1.00 15.00 N ATOM 88 CZ ARG A 438 -1.371 -2.961 -6.726 1.00 15.00 C ATOM 89 NH1 ARG A 438 -1.733 -1.737 -7.101 1.00 15.00 N1+ ATOM 90 NH2 ARG A 438 -0.962 -3.837 -7.634 1.00 15.00 N ATOM 0 H ARG A 438 -1.313 -3.667 0.034 1.00 15.00 H new ATOM 0 HA ARG A 438 -2.951 -5.300 -1.805 1.00 15.00 H new ATOM 0 HB2 ARG A 438 -0.493 -3.613 -2.197 1.00 15.00 H new ATOM 0 HB3 ARG A 438 -1.021 -4.798 -3.375 1.00 15.00 H new ATOM 0 HG2 ARG A 438 -3.278 -3.651 -3.422 1.00 15.00 H new ATOM 0 HG3 ARG A 438 -2.619 -2.410 -2.374 1.00 15.00 H new ATOM 0 HD2 ARG A 438 -2.540 -1.690 -4.718 1.00 15.00 H new ATOM 0 HD3 ARG A 438 -0.921 -1.835 -4.063 1.00 15.00 H new ATOM 0 HE ARG A 438 -1.236 -4.289 -5.205 1.00 15.00 H new ATOM 0 HH11 ARG A 438 -2.067 -1.069 -6.407 1.00 15.00 H new ATOM 0 HH12 ARG A 438 -1.676 -1.467 -8.083 1.00 15.00 H new ATOM 0 HH21 ARG A 438 -0.703 -4.782 -7.351 1.00 15.00 H new ATOM 0 HH22 ARG A 438 -0.906 -3.566 -8.616 1.00 15.00 H new ATOM 104 N LYS A 439 -1.858 -7.313 -0.947 1.00 15.00 N ATOM 105 CA LYS A 439 -1.250 -8.552 -0.530 1.00 15.00 C ATOM 106 C LYS A 439 -1.073 -9.478 -1.718 1.00 15.00 C ATOM 107 O LYS A 439 -2.001 -10.180 -2.124 1.00 15.00 O ATOM 108 CB LYS A 439 -2.106 -9.205 0.557 1.00 15.00 C ATOM 109 CG LYS A 439 -1.431 -10.349 1.291 1.00 15.00 C ATOM 110 CD LYS A 439 -2.254 -10.779 2.498 1.00 15.00 C ATOM 111 CE LYS A 439 -2.469 -9.618 3.462 1.00 15.00 C ATOM 112 NZ LYS A 439 -3.320 -9.997 4.620 1.00 15.00 N1+ ATOM 0 H LYS A 439 -2.872 -7.359 -1.050 1.00 15.00 H new ATOM 0 HA LYS A 439 -0.262 -8.349 -0.116 1.00 15.00 H new ATOM 0 HB2 LYS A 439 -2.391 -8.443 1.283 1.00 15.00 H new ATOM 0 HB3 LYS A 439 -3.026 -9.574 0.104 1.00 15.00 H new ATOM 0 HG2 LYS A 439 -1.300 -11.194 0.615 1.00 15.00 H new ATOM 0 HG3 LYS A 439 -0.436 -10.043 1.614 1.00 15.00 H new ATOM 0 HD2 LYS A 439 -3.219 -11.162 2.166 1.00 15.00 H new ATOM 0 HD3 LYS A 439 -1.748 -11.595 3.014 1.00 15.00 H new ATOM 0 HE2 LYS A 439 -1.503 -9.265 3.824 1.00 15.00 H new ATOM 0 HE3 LYS A 439 -2.933 -8.788 2.930 1.00 15.00 H new ATOM 0 HZ1 LYS A 439 -3.438 -9.176 5.247 1.00 15.00 H new ATOM 0 HZ2 LYS A 439 -4.252 -10.309 4.279 1.00 15.00 H new ATOM 0 HZ3 LYS A 439 -2.867 -10.772 5.145 1.00 15.00 H new ATOM 126 N THR A 440 0.103 -9.416 -2.307 1.00 15.00 N ATOM 127 CA THR A 440 0.442 -10.278 -3.425 1.00 15.00 C ATOM 128 C THR A 440 1.065 -11.577 -2.929 1.00 15.00 C ATOM 129 O THR A 440 1.732 -11.603 -1.884 1.00 15.00 O ATOM 130 CB THR A 440 1.410 -9.582 -4.401 1.00 15.00 C ATOM 131 OG1 THR A 440 2.568 -9.130 -3.692 1.00 15.00 O ATOM 132 CG2 THR A 440 0.743 -8.402 -5.091 1.00 15.00 C ATOM 0 H THR A 440 0.846 -8.774 -2.030 1.00 15.00 H new ATOM 0 HA THR A 440 -0.483 -10.500 -3.957 1.00 15.00 H new ATOM 0 HB THR A 440 1.701 -10.305 -5.163 1.00 15.00 H new ATOM 0 HG1 THR A 440 3.182 -8.689 -4.316 1.00 15.00 H new ATOM 0 HG21 THR A 440 1.451 -7.932 -5.773 1.00 15.00 H new ATOM 0 HG22 THR A 440 -0.124 -8.751 -5.652 1.00 15.00 H new ATOM 0 HG23 THR A 440 0.423 -7.676 -4.343 1.00 15.00 H new ATOM 140 N ALA A 441 0.861 -12.650 -3.690 1.00 15.00 N ATOM 141 CA ALA A 441 1.301 -13.983 -3.293 1.00 15.00 C ATOM 142 C ALA A 441 2.819 -14.129 -3.358 1.00 15.00 C ATOM 143 O ALA A 441 3.358 -15.217 -3.150 1.00 15.00 O ATOM 144 CB ALA A 441 0.635 -15.036 -4.161 1.00 15.00 C ATOM 0 H ALA A 441 0.389 -12.619 -4.594 1.00 15.00 H new ATOM 0 HA ALA A 441 1.003 -14.129 -2.255 1.00 15.00 H new ATOM 0 HB1 ALA A 441 0.972 -16.026 -3.855 1.00 15.00 H new ATOM 0 HB2 ALA A 441 -0.447 -14.970 -4.048 1.00 15.00 H new ATOM 0 HB3 ALA A 441 0.902 -14.869 -5.205 1.00 15.00 H new ATOM 150 N ASP A 442 3.502 -13.031 -3.654 1.00 15.00 N ATOM 151 CA ASP A 442 4.955 -12.988 -3.594 1.00 15.00 C ATOM 152 C ASP A 442 5.394 -12.866 -2.138 1.00 15.00 C ATOM 153 O ASP A 442 6.577 -12.945 -1.809 1.00 15.00 O ATOM 154 CB ASP A 442 5.490 -11.808 -4.417 1.00 15.00 C ATOM 155 CG ASP A 442 7.004 -11.723 -4.413 1.00 15.00 C ATOM 156 OD1 ASP A 442 7.650 -12.513 -5.134 1.00 15.00 O ATOM 157 OD2 ASP A 442 7.553 -10.860 -3.698 1.00 15.00 O1- ATOM 0 H ASP A 442 3.068 -12.153 -3.940 1.00 15.00 H new ATOM 0 HA ASP A 442 5.361 -13.907 -4.017 1.00 15.00 H new ATOM 0 HB2 ASP A 442 5.139 -11.900 -5.445 1.00 15.00 H new ATOM 0 HB3 ASP A 442 5.078 -10.880 -4.022 1.00 15.00 H new ATOM 162 N GLY A 443 4.415 -12.670 -1.267 1.00 15.00 N ATOM 163 CA GLY A 443 4.690 -12.577 0.145 1.00 15.00 C ATOM 164 C GLY A 443 4.960 -11.157 0.579 1.00 15.00 C ATOM 165 O GLY A 443 5.760 -10.921 1.487 1.00 15.00 O ATOM 0 H GLY A 443 3.431 -12.574 -1.519 1.00 15.00 H new ATOM 0 HA2 GLY A 443 3.843 -12.972 0.706 1.00 15.00 H new ATOM 0 HA3 GLY A 443 5.551 -13.200 0.388 1.00 15.00 H new ATOM 169 N LYS A 444 4.294 -10.204 -0.055 1.00 15.00 N ATOM 170 CA LYS A 444 4.465 -8.808 0.304 1.00 15.00 C ATOM 171 C LYS A 444 3.121 -8.095 0.375 1.00 15.00 C ATOM 172 O LYS A 444 2.299 -8.195 -0.536 1.00 15.00 O ATOM 173 CB LYS A 444 5.406 -8.085 -0.674 1.00 15.00 C ATOM 174 CG LYS A 444 4.955 -8.114 -2.127 1.00 15.00 C ATOM 175 CD LYS A 444 5.590 -6.991 -2.936 1.00 15.00 C ATOM 176 CE LYS A 444 7.094 -7.162 -3.091 1.00 15.00 C ATOM 177 NZ LYS A 444 7.434 -8.267 -4.023 1.00 15.00 N1+ ATOM 0 H LYS A 444 3.635 -10.372 -0.815 1.00 15.00 H new ATOM 0 HA LYS A 444 4.924 -8.780 1.292 1.00 15.00 H new ATOM 0 HB2 LYS A 444 5.507 -7.046 -0.359 1.00 15.00 H new ATOM 0 HB3 LYS A 444 6.396 -8.536 -0.606 1.00 15.00 H new ATOM 0 HG2 LYS A 444 5.217 -9.075 -2.570 1.00 15.00 H new ATOM 0 HG3 LYS A 444 3.869 -8.027 -2.173 1.00 15.00 H new ATOM 0 HD2 LYS A 444 5.128 -6.953 -3.923 1.00 15.00 H new ATOM 0 HD3 LYS A 444 5.384 -6.037 -2.451 1.00 15.00 H new ATOM 0 HE2 LYS A 444 7.529 -6.232 -3.457 1.00 15.00 H new ATOM 0 HE3 LYS A 444 7.539 -7.360 -2.116 1.00 15.00 H new ATOM 0 HZ1 LYS A 444 8.353 -8.074 -4.469 1.00 15.00 H new ATOM 0 HZ2 LYS A 444 7.486 -9.162 -3.496 1.00 15.00 H new ATOM 0 HZ3 LYS A 444 6.701 -8.340 -4.757 1.00 15.00 H new ATOM 191 N THR A 445 2.910 -7.386 1.469 1.00 15.00 N ATOM 192 CA THR A 445 1.722 -6.577 1.652 1.00 15.00 C ATOM 193 C THR A 445 2.138 -5.117 1.792 1.00 15.00 C ATOM 194 O THR A 445 3.022 -4.799 2.590 1.00 15.00 O ATOM 195 CB THR A 445 0.947 -7.025 2.903 1.00 15.00 C ATOM 196 OG1 THR A 445 0.802 -8.452 2.888 1.00 15.00 O ATOM 197 CG2 THR A 445 -0.425 -6.367 2.960 1.00 15.00 C ATOM 0 H THR A 445 3.559 -7.356 2.255 1.00 15.00 H new ATOM 0 HA THR A 445 1.068 -6.697 0.788 1.00 15.00 H new ATOM 0 HB THR A 445 1.507 -6.720 3.787 1.00 15.00 H new ATOM 0 HG1 THR A 445 0.610 -8.771 3.795 1.00 15.00 H new ATOM 0 HG21 THR A 445 -0.952 -6.701 3.854 1.00 15.00 H new ATOM 0 HG22 THR A 445 -0.308 -5.284 2.991 1.00 15.00 H new ATOM 0 HG23 THR A 445 -0.999 -6.645 2.076 1.00 15.00 H new ATOM 205 N TYR A 446 1.520 -4.228 1.025 1.00 15.00 N ATOM 206 CA TYR A 446 1.981 -2.849 0.974 1.00 15.00 C ATOM 207 C TYR A 446 0.814 -1.895 0.844 1.00 15.00 C ATOM 208 O TYR A 446 -0.209 -2.236 0.250 1.00 15.00 O ATOM 209 CB TYR A 446 2.980 -2.650 -0.174 1.00 15.00 C ATOM 210 CG TYR A 446 2.552 -3.220 -1.514 1.00 15.00 C ATOM 211 CD1 TYR A 446 2.877 -4.524 -1.868 1.00 15.00 C ATOM 212 CD2 TYR A 446 1.857 -2.447 -2.434 1.00 15.00 C ATOM 213 CE1 TYR A 446 2.515 -5.043 -3.096 1.00 15.00 C ATOM 214 CE2 TYR A 446 1.498 -2.957 -3.665 1.00 15.00 C ATOM 215 CZ TYR A 446 1.826 -4.254 -3.990 1.00 15.00 C ATOM 216 OH TYR A 446 1.468 -4.761 -5.216 1.00 15.00 O ATOM 0 H TYR A 446 0.711 -4.433 0.439 1.00 15.00 H new ATOM 0 HA TYR A 446 2.494 -2.629 1.910 1.00 15.00 H new ATOM 0 HB2 TYR A 446 3.162 -1.582 -0.294 1.00 15.00 H new ATOM 0 HB3 TYR A 446 3.929 -3.105 0.109 1.00 15.00 H new ATOM 0 HD1 TYR A 446 3.422 -5.143 -1.171 1.00 15.00 H new ATOM 0 HD2 TYR A 446 1.593 -1.430 -2.182 1.00 15.00 H new ATOM 0 HE1 TYR A 446 2.771 -6.060 -3.353 1.00 15.00 H new ATOM 0 HE2 TYR A 446 0.961 -2.341 -4.371 1.00 15.00 H new ATOM 0 HH TYR A 446 0.987 -4.076 -5.726 1.00 15.00 H new ATOM 226 N TYR A 447 0.981 -0.695 1.377 1.00 15.00 N ATOM 227 CA TYR A 447 -0.095 0.276 1.403 1.00 15.00 C ATOM 228 C TYR A 447 -0.056 1.120 0.143 1.00 15.00 C ATOM 229 O TYR A 447 0.860 1.908 -0.058 1.00 15.00 O ATOM 230 CB TYR A 447 0.013 1.209 2.618 1.00 15.00 C ATOM 231 CG TYR A 447 -0.015 0.536 3.979 1.00 15.00 C ATOM 232 CD1 TYR A 447 -0.118 -0.845 4.121 1.00 15.00 C ATOM 233 CD2 TYR A 447 0.070 1.304 5.133 1.00 15.00 C ATOM 234 CE1 TYR A 447 -0.133 -1.433 5.373 1.00 15.00 C ATOM 235 CE2 TYR A 447 0.052 0.721 6.384 1.00 15.00 C ATOM 236 CZ TYR A 447 -0.048 -0.645 6.499 1.00 15.00 C ATOM 237 OH TYR A 447 -0.056 -1.225 7.747 1.00 15.00 O ATOM 0 H TYR A 447 1.853 -0.372 1.797 1.00 15.00 H new ATOM 0 HA TYR A 447 -1.032 -0.276 1.467 1.00 15.00 H new ATOM 0 HB2 TYR A 447 0.940 1.776 2.534 1.00 15.00 H new ATOM 0 HB3 TYR A 447 -0.805 1.928 2.573 1.00 15.00 H new ATOM 0 HD1 TYR A 447 -0.187 -1.467 3.241 1.00 15.00 H new ATOM 0 HD2 TYR A 447 0.152 2.378 5.050 1.00 15.00 H new ATOM 0 HE1 TYR A 447 -0.211 -2.506 5.467 1.00 15.00 H new ATOM 0 HE2 TYR A 447 0.116 1.336 7.269 1.00 15.00 H new ATOM 0 HH TYR A 447 -0.123 -2.198 7.655 1.00 15.00 H new ATOM 247 N TYR A 448 -1.029 0.934 -0.720 1.00 15.00 N ATOM 248 CA TYR A 448 -1.141 1.773 -1.891 1.00 15.00 C ATOM 249 C TYR A 448 -2.005 2.975 -1.552 1.00 15.00 C ATOM 250 O TYR A 448 -3.137 2.827 -1.088 1.00 15.00 O ATOM 251 CB TYR A 448 -1.744 0.999 -3.065 1.00 15.00 C ATOM 252 CG TYR A 448 -1.500 1.656 -4.407 1.00 15.00 C ATOM 253 CD1 TYR A 448 -0.361 1.357 -5.144 1.00 15.00 C ATOM 254 CD2 TYR A 448 -2.398 2.578 -4.936 1.00 15.00 C ATOM 255 CE1 TYR A 448 -0.124 1.952 -6.366 1.00 15.00 C ATOM 256 CE2 TYR A 448 -2.167 3.177 -6.162 1.00 15.00 C ATOM 257 CZ TYR A 448 -1.028 2.862 -6.870 1.00 15.00 C ATOM 258 OH TYR A 448 -0.791 3.453 -8.088 1.00 15.00 O ATOM 0 H TYR A 448 -1.748 0.216 -0.635 1.00 15.00 H new ATOM 0 HA TYR A 448 -0.147 2.104 -2.190 1.00 15.00 H new ATOM 0 HB2 TYR A 448 -1.326 -0.007 -3.080 1.00 15.00 H new ATOM 0 HB3 TYR A 448 -2.818 0.896 -2.909 1.00 15.00 H new ATOM 0 HD1 TYR A 448 0.352 0.646 -4.753 1.00 15.00 H new ATOM 0 HD2 TYR A 448 -3.289 2.830 -4.381 1.00 15.00 H new ATOM 0 HE1 TYR A 448 0.766 1.706 -6.925 1.00 15.00 H new ATOM 0 HE2 TYR A 448 -2.876 3.887 -6.561 1.00 15.00 H new ATOM 0 HH TYR A 448 -0.369 4.327 -7.951 1.00 15.00 H new ATOM 268 N ASN A 449 -1.466 4.158 -1.786 1.00 15.00 N ATOM 269 CA ASN A 449 -2.164 5.387 -1.471 1.00 15.00 C ATOM 270 C ASN A 449 -2.986 5.811 -2.672 1.00 15.00 C ATOM 271 O ASN A 449 -2.438 6.229 -3.686 1.00 15.00 O ATOM 272 CB ASN A 449 -1.158 6.484 -1.093 1.00 15.00 C ATOM 273 CG ASN A 449 -1.813 7.744 -0.561 1.00 15.00 C ATOM 274 OD1 ASN A 449 -2.908 8.120 -0.973 1.00 15.00 O ATOM 275 ND2 ASN A 449 -1.141 8.402 0.372 1.00 15.00 N ATOM 0 H ASN A 449 -0.541 4.292 -2.196 1.00 15.00 H new ATOM 0 HA ASN A 449 -2.826 5.225 -0.621 1.00 15.00 H new ATOM 0 HB2 ASN A 449 -0.472 6.094 -0.341 1.00 15.00 H new ATOM 0 HB3 ASN A 449 -0.560 6.736 -1.969 1.00 15.00 H new ATOM 0 HD21 ASN A 449 -1.530 9.254 0.775 1.00 15.00 H new ATOM 0 HD22 ASN A 449 -0.234 8.056 0.687 1.00 15.00 H new ATOM 282 N ASN A 450 -4.301 5.672 -2.566 1.00 15.00 N ATOM 283 CA ASN A 450 -5.192 5.961 -3.686 1.00 15.00 C ATOM 284 C ASN A 450 -5.492 7.451 -3.803 1.00 15.00 C ATOM 285 O ASN A 450 -6.177 7.880 -4.727 1.00 15.00 O ATOM 286 CB ASN A 450 -6.496 5.150 -3.574 1.00 15.00 C ATOM 287 CG ASN A 450 -7.234 5.314 -2.245 1.00 15.00 C ATOM 288 OD1 ASN A 450 -7.238 6.512 -1.678 1.00 15.00 O flip ATOM 289 ND2 ASN A 450 -7.824 4.360 -1.742 1.00 15.00 N flip ATOM 0 H ASN A 450 -4.775 5.362 -1.718 1.00 15.00 H new ATOM 0 HA ASN A 450 -4.675 5.659 -4.597 1.00 15.00 H new ATOM 0 HB2 ASN A 450 -7.163 5.445 -4.384 1.00 15.00 H new ATOM 0 HB3 ASN A 450 -6.266 4.095 -3.719 1.00 15.00 H new ATOM 0 HD21 ASN A 450 -7.804 3.449 -2.200 1.00 15.00 H new ATOM 0 HD22 ASN A 450 -8.333 4.480 -0.866 1.00 15.00 H new ATOM 296 N ARG A 451 -4.979 8.238 -2.868 1.00 15.00 N ATOM 297 CA ARG A 451 -5.195 9.677 -2.891 1.00 15.00 C ATOM 298 C ARG A 451 -4.189 10.342 -3.824 1.00 15.00 C ATOM 299 O ARG A 451 -4.547 11.176 -4.654 1.00 15.00 O ATOM 300 CB ARG A 451 -5.073 10.267 -1.485 1.00 15.00 C ATOM 301 CG ARG A 451 -5.646 11.666 -1.357 1.00 15.00 C ATOM 302 CD ARG A 451 -5.464 12.212 0.051 1.00 15.00 C ATOM 303 NE ARG A 451 -4.078 12.589 0.320 1.00 15.00 N ATOM 304 CZ ARG A 451 -3.383 12.181 1.385 1.00 15.00 C ATOM 305 NH1 ARG A 451 -3.891 11.282 2.224 1.00 15.00 N1+ ATOM 306 NH2 ARG A 451 -2.161 12.653 1.596 1.00 15.00 N ATOM 0 H ARG A 451 -4.413 7.906 -2.087 1.00 15.00 H new ATOM 0 HA ARG A 451 -6.204 9.867 -3.258 1.00 15.00 H new ATOM 0 HB2 ARG A 451 -5.582 9.610 -0.780 1.00 15.00 H new ATOM 0 HB3 ARG A 451 -4.021 10.288 -1.200 1.00 15.00 H new ATOM 0 HG2 ARG A 451 -5.157 12.328 -2.072 1.00 15.00 H new ATOM 0 HG3 ARG A 451 -6.706 11.651 -1.609 1.00 15.00 H new ATOM 0 HD2 ARG A 451 -6.109 13.080 0.189 1.00 15.00 H new ATOM 0 HD3 ARG A 451 -5.782 11.461 0.774 1.00 15.00 H new ATOM 0 HE ARG A 451 -3.612 13.203 -0.348 1.00 15.00 H new ATOM 0 HH11 ARG A 451 -4.821 10.897 2.057 1.00 15.00 H new ATOM 0 HH12 ARG A 451 -3.351 10.978 3.034 1.00 15.00 H new ATOM 0 HH21 ARG A 451 -1.755 13.326 0.946 1.00 15.00 H new ATOM 0 HH22 ARG A 451 -1.628 12.343 2.409 1.00 15.00 H new ATOM 320 N THR A 452 -2.927 9.968 -3.673 1.00 15.00 N ATOM 321 CA THR A 452 -1.859 10.509 -4.500 1.00 15.00 C ATOM 322 C THR A 452 -1.388 9.489 -5.535 1.00 15.00 C ATOM 323 O THR A 452 -0.568 9.803 -6.402 1.00 15.00 O ATOM 324 CB THR A 452 -0.671 10.937 -3.622 1.00 15.00 C ATOM 325 OG1 THR A 452 -0.440 9.937 -2.624 1.00 15.00 O ATOM 326 CG2 THR A 452 -0.937 12.280 -2.954 1.00 15.00 C ATOM 0 H THR A 452 -2.616 9.287 -2.980 1.00 15.00 H new ATOM 0 HA THR A 452 -2.255 11.377 -5.027 1.00 15.00 H new ATOM 0 HB THR A 452 0.210 11.044 -4.255 1.00 15.00 H new ATOM 0 HG1 THR A 452 0.418 10.108 -2.182 1.00 15.00 H new ATOM 0 HG21 THR A 452 -0.080 12.557 -2.340 1.00 15.00 H new ATOM 0 HG22 THR A 452 -1.097 13.041 -3.718 1.00 15.00 H new ATOM 0 HG23 THR A 452 -1.824 12.204 -2.326 1.00 15.00 H new ATOM 334 N ALA A 453 -1.925 8.270 -5.429 1.00 15.00 N ATOM 335 CA ALA A 453 -1.587 7.164 -6.329 1.00 15.00 C ATOM 336 C ALA A 453 -0.142 6.709 -6.129 1.00 15.00 C ATOM 337 O ALA A 453 0.482 6.160 -7.038 1.00 15.00 O ATOM 338 CB ALA A 453 -1.843 7.546 -7.778 1.00 15.00 C ATOM 0 H ALA A 453 -2.609 8.022 -4.714 1.00 15.00 H new ATOM 0 HA ALA A 453 -2.236 6.324 -6.082 1.00 15.00 H new ATOM 0 HB1 ALA A 453 -1.584 6.709 -8.426 1.00 15.00 H new ATOM 0 HB2 ALA A 453 -2.896 7.794 -7.908 1.00 15.00 H new ATOM 0 HB3 ALA A 453 -1.232 8.410 -8.040 1.00 15.00 H new ATOM 344 N GLU A 454 0.362 6.902 -4.917 1.00 15.00 N ATOM 345 CA GLU A 454 1.743 6.567 -4.597 1.00 15.00 C ATOM 346 C GLU A 454 1.816 5.236 -3.854 1.00 15.00 C ATOM 347 O GLU A 454 0.889 4.863 -3.132 1.00 15.00 O ATOM 348 CB GLU A 454 2.392 7.673 -3.754 1.00 15.00 C ATOM 349 CG GLU A 454 1.818 7.800 -2.354 1.00 15.00 C ATOM 350 CD GLU A 454 2.489 8.891 -1.544 1.00 15.00 C ATOM 351 OE1 GLU A 454 3.571 8.633 -0.974 1.00 15.00 O1- ATOM 352 OE2 GLU A 454 1.941 10.008 -1.479 1.00 15.00 O ATOM 0 H GLU A 454 -0.168 7.290 -4.137 1.00 15.00 H new ATOM 0 HA GLU A 454 2.291 6.477 -5.535 1.00 15.00 H new ATOM 0 HB2 GLU A 454 3.462 7.479 -3.681 1.00 15.00 H new ATOM 0 HB3 GLU A 454 2.275 8.625 -4.271 1.00 15.00 H new ATOM 0 HG2 GLU A 454 0.750 8.007 -2.421 1.00 15.00 H new ATOM 0 HG3 GLU A 454 1.926 6.848 -1.834 1.00 15.00 H new ATOM 359 N SER A 455 2.915 4.526 -4.028 1.00 15.00 N ATOM 360 CA SER A 455 3.127 3.273 -3.327 1.00 15.00 C ATOM 361 C SER A 455 3.829 3.535 -1.998 1.00 15.00 C ATOM 362 O SER A 455 4.986 3.956 -1.966 1.00 15.00 O ATOM 363 CB SER A 455 3.953 2.321 -4.193 1.00 15.00 C ATOM 364 OG SER A 455 5.143 2.952 -4.638 1.00 15.00 O ATOM 0 H SER A 455 3.677 4.796 -4.650 1.00 15.00 H new ATOM 0 HA SER A 455 2.162 2.807 -3.126 1.00 15.00 H new ATOM 0 HB2 SER A 455 4.202 1.426 -3.623 1.00 15.00 H new ATOM 0 HB3 SER A 455 3.364 1.999 -5.051 1.00 15.00 H new ATOM 0 HG SER A 455 5.474 3.555 -3.940 1.00 15.00 H new ATOM 370 N THR A 456 3.117 3.314 -0.909 1.00 15.00 N ATOM 371 CA THR A 456 3.634 3.589 0.417 1.00 15.00 C ATOM 372 C THR A 456 4.100 2.304 1.096 1.00 15.00 C ATOM 373 O THR A 456 3.293 1.475 1.518 1.00 15.00 O ATOM 374 CB THR A 456 2.563 4.287 1.274 1.00 15.00 C ATOM 375 OG1 THR A 456 2.054 5.424 0.565 1.00 15.00 O ATOM 376 CG2 THR A 456 3.129 4.733 2.613 1.00 15.00 C ATOM 0 H THR A 456 2.168 2.940 -0.919 1.00 15.00 H new ATOM 0 HA THR A 456 4.492 4.253 0.317 1.00 15.00 H new ATOM 0 HB THR A 456 1.761 3.575 1.466 1.00 15.00 H new ATOM 0 HG1 THR A 456 1.370 5.869 1.108 1.00 15.00 H new ATOM 0 HG21 THR A 456 2.347 5.222 3.194 1.00 15.00 H new ATOM 0 HG22 THR A 456 3.498 3.865 3.160 1.00 15.00 H new ATOM 0 HG23 THR A 456 3.949 5.432 2.447 1.00 15.00 H new ATOM 384 N TRP A 457 5.412 2.134 1.173 1.00 15.00 N ATOM 385 CA TRP A 457 5.995 0.954 1.797 1.00 15.00 C ATOM 386 C TRP A 457 6.330 1.246 3.253 1.00 15.00 C ATOM 387 O TRP A 457 6.631 0.344 4.035 1.00 15.00 O ATOM 388 CB TRP A 457 7.232 0.503 1.016 1.00 15.00 C ATOM 389 CG TRP A 457 6.909 0.175 -0.411 1.00 15.00 C ATOM 390 CD1 TRP A 457 6.797 1.056 -1.448 1.00 15.00 C ATOM 391 CD2 TRP A 457 6.633 -1.120 -0.954 1.00 15.00 C ATOM 392 NE1 TRP A 457 6.455 0.390 -2.599 1.00 15.00 N ATOM 393 CE2 TRP A 457 6.351 -0.948 -2.322 1.00 15.00 C ATOM 394 CE3 TRP A 457 6.595 -2.409 -0.415 1.00 15.00 C ATOM 395 CZ2 TRP A 457 6.033 -2.015 -3.157 1.00 15.00 C ATOM 396 CZ3 TRP A 457 6.282 -3.468 -1.247 1.00 15.00 C ATOM 397 CH2 TRP A 457 6.002 -3.265 -2.603 1.00 15.00 C ATOM 0 H TRP A 457 6.095 2.800 0.810 1.00 15.00 H new ATOM 0 HA TRP A 457 5.272 0.139 1.776 1.00 15.00 H new ATOM 0 HB2 TRP A 457 7.985 1.290 1.045 1.00 15.00 H new ATOM 0 HB3 TRP A 457 7.666 -0.372 1.499 1.00 15.00 H new ATOM 0 HD1 TRP A 457 6.955 2.122 -1.374 1.00 15.00 H new ATOM 0 HE1 TRP A 457 6.303 0.821 -3.511 1.00 15.00 H new ATOM 0 HE3 TRP A 457 6.806 -2.575 0.631 1.00 15.00 H new ATOM 0 HZ2 TRP A 457 5.819 -1.861 -4.204 1.00 15.00 H new ATOM 0 HZ3 TRP A 457 6.253 -4.469 -0.843 1.00 15.00 H new ATOM 0 HH2 TRP A 457 5.756 -4.113 -3.225 1.00 15.00 H new ATOM 408 N GLU A 458 6.288 2.525 3.598 1.00 15.00 N ATOM 409 CA GLU A 458 6.391 2.957 4.983 1.00 15.00 C ATOM 410 C GLU A 458 5.029 2.825 5.644 1.00 15.00 C ATOM 411 O GLU A 458 4.114 3.595 5.356 1.00 15.00 O ATOM 412 CB GLU A 458 6.888 4.407 5.062 1.00 15.00 C ATOM 413 CG GLU A 458 8.393 4.570 4.888 1.00 15.00 C ATOM 414 CD GLU A 458 8.949 3.841 3.680 1.00 15.00 C ATOM 415 OE1 GLU A 458 8.652 4.245 2.534 1.00 15.00 O ATOM 416 OE2 GLU A 458 9.706 2.868 3.877 1.00 15.00 O1- ATOM 0 H GLU A 458 6.182 3.288 2.929 1.00 15.00 H new ATOM 0 HA GLU A 458 7.112 2.328 5.505 1.00 15.00 H new ATOM 0 HB2 GLU A 458 6.381 4.994 4.296 1.00 15.00 H new ATOM 0 HB3 GLU A 458 6.599 4.825 6.027 1.00 15.00 H new ATOM 0 HG2 GLU A 458 8.627 5.631 4.801 1.00 15.00 H new ATOM 0 HG3 GLU A 458 8.895 4.206 5.784 1.00 15.00 H new ATOM 423 N LYS A 459 4.882 1.831 6.503 1.00 15.00 N ATOM 424 CA LYS A 459 3.575 1.513 7.057 1.00 15.00 C ATOM 425 C LYS A 459 3.383 2.090 8.456 1.00 15.00 C ATOM 426 O LYS A 459 4.098 1.731 9.395 1.00 15.00 O ATOM 427 CB LYS A 459 3.348 -0.003 7.088 1.00 15.00 C ATOM 428 CG LYS A 459 4.429 -0.784 7.821 1.00 15.00 C ATOM 429 CD LYS A 459 3.939 -2.161 8.243 1.00 15.00 C ATOM 430 CE LYS A 459 3.237 -2.129 9.599 1.00 15.00 C ATOM 431 NZ LYS A 459 2.002 -1.292 9.602 1.00 15.00 N1+ ATOM 0 H LYS A 459 5.642 1.235 6.830 1.00 15.00 H new ATOM 0 HA LYS A 459 2.838 1.975 6.400 1.00 15.00 H new ATOM 0 HB2 LYS A 459 2.387 -0.205 7.561 1.00 15.00 H new ATOM 0 HB3 LYS A 459 3.283 -0.370 6.064 1.00 15.00 H new ATOM 0 HG2 LYS A 459 5.302 -0.890 7.177 1.00 15.00 H new ATOM 0 HG3 LYS A 459 4.748 -0.226 8.701 1.00 15.00 H new ATOM 0 HD2 LYS A 459 3.254 -2.548 7.489 1.00 15.00 H new ATOM 0 HD3 LYS A 459 4.784 -2.848 8.289 1.00 15.00 H new ATOM 0 HE2 LYS A 459 2.979 -3.147 9.891 1.00 15.00 H new ATOM 0 HE3 LYS A 459 3.929 -1.747 10.350 1.00 15.00 H new ATOM 0 HZ1 LYS A 459 1.456 -1.481 10.467 1.00 15.00 H new ATOM 0 HZ2 LYS A 459 2.264 -0.286 9.571 1.00 15.00 H new ATOM 0 HZ3 LYS A 459 1.423 -1.524 8.770 1.00 15.00 H new ATOM 445 N PRO A 460 2.414 3.005 8.601 1.00 15.00 N ATOM 446 CA PRO A 460 1.970 3.489 9.909 1.00 15.00 C ATOM 447 C PRO A 460 1.444 2.347 10.771 1.00 15.00 C ATOM 448 O PRO A 460 1.821 2.271 11.959 1.00 15.00 O ATOM 449 CB PRO A 460 0.844 4.478 9.578 1.00 15.00 C ATOM 450 CG PRO A 460 0.444 4.160 8.178 1.00 15.00 C ATOM 451 CD PRO A 460 1.686 3.659 7.502 1.00 15.00 C ATOM 0 HA PRO A 460 2.781 3.944 10.478 1.00 15.00 H new ATOM 0 HB2 PRO A 460 0.004 4.363 10.263 1.00 15.00 H new ATOM 0 HB3 PRO A 460 1.187 5.509 9.665 1.00 15.00 H new ATOM 0 HG2 PRO A 460 -0.343 3.406 8.158 1.00 15.00 H new ATOM 0 HG3 PRO A 460 0.053 5.043 7.673 1.00 15.00 H new ATOM 0 HD2 PRO A 460 1.455 2.961 6.698 1.00 15.00 H new ATOM 0 HD3 PRO A 460 2.263 4.472 7.062 1.00 15.00 H new