USER MOD reduce.3.24.130724 H: found=0, std=0, add=219, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 220 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 :FLIP amide:sc= -10.4! C(o=-12!,f=-10!) USER MOD Set 1.2: A 452 THR OG1 : rot 150:sc= 0.422 USER MOD Single : A 436 THR OG1 : rot 180:sc= 0 USER MOD Single : A 439 LYS NZ :NH3+ -175:sc= 1.3 (180deg=1.11) USER MOD Single : A 440 THR OG1 : rot -58:sc= 0.392 USER MOD Single : A 444 LYS NZ :NH3+ 167:sc= 1.25 (180deg=1.22) USER MOD Single : A 445 THR OG1 : rot 48:sc= 0.229 USER MOD Single : A 446 TYR OH : rot 180:sc= -1.61! USER MOD Single : A 447 TYR OH : rot -144:sc= 1.24 USER MOD Single : A 448 TYR OH : rot 180:sc= 0 USER MOD Single : A 450 ASN : amide:sc= 0.141 K(o=0.14,f=-4.5!) USER MOD Single : A 455 SER OG : rot -164:sc= 0.973 USER MOD Single : A 456 THR OG1 : rot 180:sc= 0 USER MOD Single : A 459 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 461 GLN : amide:sc= 0 K(o=0,f=-0.86) USER MOD ----------------------------------------------------------------- ATOM 27 N TRP A 435 0.336 6.654 -0.946 1.00 15.00 N ATOM 28 CA TRP A 435 0.022 5.238 -0.851 1.00 15.00 C ATOM 29 C TRP A 435 0.505 4.537 -2.112 1.00 15.00 C ATOM 30 O TRP A 435 -0.035 4.763 -3.196 1.00 15.00 O ATOM 31 CB TRP A 435 -1.493 5.015 -0.676 1.00 15.00 C ATOM 32 CG TRP A 435 -2.100 5.845 0.412 1.00 15.00 C ATOM 33 CD1 TRP A 435 -3.003 6.856 0.261 1.00 15.00 C ATOM 34 CD2 TRP A 435 -1.831 5.754 1.812 1.00 15.00 C ATOM 35 NE1 TRP A 435 -3.310 7.404 1.482 1.00 15.00 N ATOM 36 CE2 TRP A 435 -2.599 6.746 2.452 1.00 15.00 C ATOM 37 CE3 TRP A 435 -1.014 4.932 2.585 1.00 15.00 C ATOM 38 CZ2 TRP A 435 -2.567 6.936 3.832 1.00 15.00 C ATOM 39 CZ3 TRP A 435 -0.979 5.123 3.948 1.00 15.00 C ATOM 40 CH2 TRP A 435 -1.747 6.118 4.563 1.00 15.00 C ATOM 0 HA TRP A 435 0.525 4.825 0.023 1.00 15.00 H new ATOM 0 HB2 TRP A 435 -1.996 5.240 -1.617 1.00 15.00 H new ATOM 0 HB3 TRP A 435 -1.674 3.962 -0.462 1.00 15.00 H new ATOM 0 HD1 TRP A 435 -3.417 7.179 -0.683 1.00 15.00 H new ATOM 0 HE1 TRP A 435 -3.960 8.174 1.641 1.00 15.00 H new ATOM 0 HE3 TRP A 435 -0.418 4.158 2.123 1.00 15.00 H new ATOM 0 HZ2 TRP A 435 -3.166 7.699 4.307 1.00 15.00 H new ATOM 0 HZ3 TRP A 435 -0.346 4.492 4.555 1.00 15.00 H new ATOM 0 HH2 TRP A 435 -1.692 6.243 5.634 1.00 15.00 H new ATOM 51 N THR A 436 1.537 3.719 -1.985 1.00 15.00 N ATOM 52 CA THR A 436 2.050 2.987 -3.126 1.00 15.00 C ATOM 53 C THR A 436 1.350 1.653 -3.253 1.00 15.00 C ATOM 54 O THR A 436 1.680 0.700 -2.545 1.00 15.00 O ATOM 55 CB THR A 436 3.572 2.741 -3.034 1.00 15.00 C ATOM 56 OG1 THR A 436 4.271 3.993 -3.033 1.00 15.00 O ATOM 57 CG2 THR A 436 4.062 1.863 -4.190 1.00 15.00 C ATOM 0 H THR A 436 2.031 3.547 -1.109 1.00 15.00 H new ATOM 0 HA THR A 436 1.856 3.604 -4.003 1.00 15.00 H new ATOM 0 HB THR A 436 3.776 2.215 -2.102 1.00 15.00 H new ATOM 0 HG1 THR A 436 5.235 3.829 -2.973 1.00 15.00 H new ATOM 0 HG21 THR A 436 5.137 1.707 -4.098 1.00 15.00 H new ATOM 0 HG22 THR A 436 3.552 0.900 -4.157 1.00 15.00 H new ATOM 0 HG23 THR A 436 3.846 2.356 -5.138 1.00 15.00 H new ATOM 65 N GLU A 437 0.360 1.604 -4.132 1.00 15.00 N ATOM 66 CA GLU A 437 -0.281 0.350 -4.467 1.00 15.00 C ATOM 67 C GLU A 437 0.451 -0.267 -5.644 1.00 15.00 C ATOM 68 O GLU A 437 0.156 0.029 -6.803 1.00 15.00 O ATOM 69 CB GLU A 437 -1.763 0.553 -4.816 1.00 15.00 C ATOM 70 CG GLU A 437 -2.479 -0.739 -5.188 1.00 15.00 C ATOM 71 CD GLU A 437 -3.891 -0.508 -5.680 1.00 15.00 C ATOM 72 OE1 GLU A 437 -4.762 -0.149 -4.859 1.00 15.00 O ATOM 73 OE2 GLU A 437 -4.149 -0.700 -6.886 1.00 15.00 O1- ATOM 0 H GLU A 437 -0.013 2.417 -4.622 1.00 15.00 H new ATOM 0 HA GLU A 437 -0.237 -0.313 -3.603 1.00 15.00 H new ATOM 0 HB2 GLU A 437 -2.270 1.009 -3.965 1.00 15.00 H new ATOM 0 HB3 GLU A 437 -1.840 1.255 -5.646 1.00 15.00 H new ATOM 0 HG2 GLU A 437 -1.910 -1.254 -5.962 1.00 15.00 H new ATOM 0 HG3 GLU A 437 -2.505 -1.397 -4.320 1.00 15.00 H new ATOM 80 N ARG A 438 1.449 -1.074 -5.348 1.00 15.00 N ATOM 81 CA ARG A 438 2.208 -1.711 -6.397 1.00 15.00 C ATOM 82 C ARG A 438 1.839 -3.175 -6.484 1.00 15.00 C ATOM 83 O ARG A 438 2.056 -3.950 -5.550 1.00 15.00 O ATOM 84 CB ARG A 438 3.709 -1.550 -6.184 1.00 15.00 C ATOM 85 CG ARG A 438 4.531 -2.159 -7.308 1.00 15.00 C ATOM 86 CD ARG A 438 6.016 -1.961 -7.091 1.00 15.00 C ATOM 87 NE ARG A 438 6.809 -2.654 -8.100 1.00 15.00 N ATOM 88 CZ ARG A 438 7.974 -3.247 -7.854 1.00 15.00 C ATOM 89 NH1 ARG A 438 8.491 -3.219 -6.631 1.00 15.00 N1+ ATOM 90 NH2 ARG A 438 8.615 -3.881 -8.826 1.00 15.00 N ATOM 0 H ARG A 438 1.749 -1.301 -4.400 1.00 15.00 H new ATOM 0 HA ARG A 438 1.958 -1.221 -7.338 1.00 15.00 H new ATOM 0 HB2 ARG A 438 3.948 -0.490 -6.098 1.00 15.00 H new ATOM 0 HB3 ARG A 438 3.990 -2.017 -5.240 1.00 15.00 H new ATOM 0 HG2 ARG A 438 4.313 -3.225 -7.381 1.00 15.00 H new ATOM 0 HG3 ARG A 438 4.239 -1.708 -8.257 1.00 15.00 H new ATOM 0 HD2 ARG A 438 6.248 -0.896 -7.115 1.00 15.00 H new ATOM 0 HD3 ARG A 438 6.290 -2.325 -6.101 1.00 15.00 H new ATOM 0 HE ARG A 438 6.448 -2.686 -9.053 1.00 15.00 H new ATOM 0 HH11 ARG A 438 7.995 -2.742 -5.878 1.00 15.00 H new ATOM 0 HH12 ARG A 438 9.384 -3.674 -6.444 1.00 15.00 H new ATOM 0 HH21 ARG A 438 8.215 -3.914 -9.764 1.00 15.00 H new ATOM 0 HH22 ARG A 438 9.508 -4.335 -8.636 1.00 15.00 H new ATOM 104 N LYS A 439 1.267 -3.542 -7.609 1.00 15.00 N ATOM 105 CA LYS A 439 0.840 -4.902 -7.833 1.00 15.00 C ATOM 106 C LYS A 439 1.950 -5.709 -8.490 1.00 15.00 C ATOM 107 O LYS A 439 2.315 -5.486 -9.642 1.00 15.00 O ATOM 108 CB LYS A 439 -0.454 -4.912 -8.657 1.00 15.00 C ATOM 109 CG LYS A 439 -0.423 -3.981 -9.859 1.00 15.00 C ATOM 110 CD LYS A 439 -1.791 -3.362 -10.119 1.00 15.00 C ATOM 111 CE LYS A 439 -2.238 -2.486 -8.957 1.00 15.00 C ATOM 112 NZ LYS A 439 -3.570 -1.869 -9.195 1.00 15.00 N1+ ATOM 0 H LYS A 439 1.086 -2.910 -8.389 1.00 15.00 H new ATOM 0 HA LYS A 439 0.626 -5.379 -6.876 1.00 15.00 H new ATOM 0 HB2 LYS A 439 -0.647 -5.928 -9.001 1.00 15.00 H new ATOM 0 HB3 LYS A 439 -1.287 -4.630 -8.012 1.00 15.00 H new ATOM 0 HG2 LYS A 439 0.309 -3.191 -9.691 1.00 15.00 H new ATOM 0 HG3 LYS A 439 -0.099 -4.534 -10.741 1.00 15.00 H new ATOM 0 HD2 LYS A 439 -1.755 -2.767 -11.031 1.00 15.00 H new ATOM 0 HD3 LYS A 439 -2.524 -4.152 -10.283 1.00 15.00 H new ATOM 0 HE2 LYS A 439 -2.275 -3.085 -8.047 1.00 15.00 H new ATOM 0 HE3 LYS A 439 -1.500 -1.701 -8.792 1.00 15.00 H new ATOM 0 HZ1 LYS A 439 -3.794 -1.216 -8.417 1.00 15.00 H new ATOM 0 HZ2 LYS A 439 -3.554 -1.345 -10.093 1.00 15.00 H new ATOM 0 HZ3 LYS A 439 -4.294 -2.614 -9.241 1.00 15.00 H new ATOM 126 N THR A 440 2.520 -6.613 -7.713 1.00 15.00 N ATOM 127 CA THR A 440 3.573 -7.491 -8.201 1.00 15.00 C ATOM 128 C THR A 440 2.980 -8.770 -8.784 1.00 15.00 C ATOM 129 O THR A 440 1.915 -9.225 -8.346 1.00 15.00 O ATOM 130 CB THR A 440 4.560 -7.852 -7.074 1.00 15.00 C ATOM 131 OG1 THR A 440 3.854 -8.454 -5.978 1.00 15.00 O ATOM 132 CG2 THR A 440 5.306 -6.617 -6.588 1.00 15.00 C ATOM 0 H THR A 440 2.270 -6.760 -6.735 1.00 15.00 H new ATOM 0 HA THR A 440 4.112 -6.955 -8.983 1.00 15.00 H new ATOM 0 HB THR A 440 5.287 -8.561 -7.471 1.00 15.00 H new ATOM 0 HG1 THR A 440 3.168 -7.835 -5.651 1.00 15.00 H new ATOM 0 HG21 THR A 440 5.996 -6.898 -5.793 1.00 15.00 H new ATOM 0 HG22 THR A 440 5.865 -6.180 -7.416 1.00 15.00 H new ATOM 0 HG23 THR A 440 4.592 -5.887 -6.207 1.00 15.00 H new ATOM 140 N ALA A 441 3.674 -9.347 -9.768 1.00 15.00 N ATOM 141 CA ALA A 441 3.180 -10.513 -10.502 1.00 15.00 C ATOM 142 C ALA A 441 3.021 -11.736 -9.603 1.00 15.00 C ATOM 143 O ALA A 441 2.424 -12.737 -10.004 1.00 15.00 O ATOM 144 CB ALA A 441 4.109 -10.840 -11.660 1.00 15.00 C ATOM 0 H ALA A 441 4.590 -9.021 -10.077 1.00 15.00 H new ATOM 0 HA ALA A 441 2.193 -10.256 -10.886 1.00 15.00 H new ATOM 0 HB1 ALA A 441 3.729 -11.709 -12.197 1.00 15.00 H new ATOM 0 HB2 ALA A 441 4.159 -9.988 -12.338 1.00 15.00 H new ATOM 0 HB3 ALA A 441 5.106 -11.057 -11.276 1.00 15.00 H new ATOM 150 N ASP A 442 3.545 -11.650 -8.384 1.00 15.00 N ATOM 151 CA ASP A 442 3.386 -12.717 -7.403 1.00 15.00 C ATOM 152 C ASP A 442 1.952 -12.719 -6.867 1.00 15.00 C ATOM 153 O ASP A 442 1.559 -13.576 -6.080 1.00 15.00 O ATOM 154 CB ASP A 442 4.397 -12.543 -6.259 1.00 15.00 C ATOM 155 CG ASP A 442 4.421 -13.719 -5.301 1.00 15.00 C ATOM 156 OD1 ASP A 442 4.537 -14.870 -5.766 1.00 15.00 O1- ATOM 157 OD2 ASP A 442 4.335 -13.496 -4.076 1.00 15.00 O ATOM 0 H ASP A 442 4.084 -10.850 -8.052 1.00 15.00 H new ATOM 0 HA ASP A 442 3.579 -13.677 -7.883 1.00 15.00 H new ATOM 0 HB2 ASP A 442 5.393 -12.405 -6.680 1.00 15.00 H new ATOM 0 HB3 ASP A 442 4.157 -11.636 -5.705 1.00 15.00 H new ATOM 162 N GLY A 443 1.172 -11.737 -7.313 1.00 15.00 N ATOM 163 CA GLY A 443 -0.228 -11.664 -6.950 1.00 15.00 C ATOM 164 C GLY A 443 -0.440 -10.903 -5.663 1.00 15.00 C ATOM 165 O GLY A 443 -1.428 -11.120 -4.955 1.00 15.00 O ATOM 0 H GLY A 443 1.491 -10.986 -7.925 1.00 15.00 H new ATOM 0 HA2 GLY A 443 -0.786 -11.181 -7.753 1.00 15.00 H new ATOM 0 HA3 GLY A 443 -0.628 -12.672 -6.845 1.00 15.00 H new ATOM 169 N LYS A 444 0.476 -9.998 -5.367 1.00 15.00 N ATOM 170 CA LYS A 444 0.438 -9.272 -4.107 1.00 15.00 C ATOM 171 C LYS A 444 0.524 -7.770 -4.328 1.00 15.00 C ATOM 172 O LYS A 444 1.500 -7.261 -4.888 1.00 15.00 O ATOM 173 CB LYS A 444 1.575 -9.739 -3.194 1.00 15.00 C ATOM 174 CG LYS A 444 1.404 -11.166 -2.700 1.00 15.00 C ATOM 175 CD LYS A 444 2.678 -11.693 -2.066 1.00 15.00 C ATOM 176 CE LYS A 444 2.521 -13.143 -1.631 1.00 15.00 C ATOM 177 NZ LYS A 444 3.835 -13.818 -1.485 1.00 15.00 N1+ ATOM 0 H LYS A 444 1.253 -9.748 -5.978 1.00 15.00 H new ATOM 0 HA LYS A 444 -0.517 -9.485 -3.627 1.00 15.00 H new ATOM 0 HB2 LYS A 444 2.519 -9.659 -3.732 1.00 15.00 H new ATOM 0 HB3 LYS A 444 1.640 -9.070 -2.336 1.00 15.00 H new ATOM 0 HG2 LYS A 444 0.592 -11.206 -1.974 1.00 15.00 H new ATOM 0 HG3 LYS A 444 1.118 -11.808 -3.533 1.00 15.00 H new ATOM 0 HD2 LYS A 444 3.501 -11.611 -2.776 1.00 15.00 H new ATOM 0 HD3 LYS A 444 2.939 -11.079 -1.204 1.00 15.00 H new ATOM 0 HE2 LYS A 444 1.984 -13.182 -0.683 1.00 15.00 H new ATOM 0 HE3 LYS A 444 1.916 -13.679 -2.362 1.00 15.00 H new ATOM 0 HZ1 LYS A 444 3.708 -14.720 -0.983 1.00 15.00 H new ATOM 0 HZ2 LYS A 444 4.239 -13.999 -2.426 1.00 15.00 H new ATOM 0 HZ3 LYS A 444 4.480 -13.208 -0.943 1.00 15.00 H new ATOM 191 N THR A 445 -0.518 -7.075 -3.905 1.00 15.00 N ATOM 192 CA THR A 445 -0.536 -5.628 -3.920 1.00 15.00 C ATOM 193 C THR A 445 -0.043 -5.089 -2.592 1.00 15.00 C ATOM 194 O THR A 445 -0.784 -5.075 -1.610 1.00 15.00 O ATOM 195 CB THR A 445 -1.952 -5.081 -4.182 1.00 15.00 C ATOM 196 OG1 THR A 445 -2.908 -5.805 -3.398 1.00 15.00 O ATOM 197 CG2 THR A 445 -2.322 -5.168 -5.654 1.00 15.00 C ATOM 0 H THR A 445 -1.372 -7.499 -3.543 1.00 15.00 H new ATOM 0 HA THR A 445 0.119 -5.302 -4.728 1.00 15.00 H new ATOM 0 HB THR A 445 -1.962 -4.030 -3.894 1.00 15.00 H new ATOM 0 HG1 THR A 445 -2.594 -5.864 -2.472 1.00 15.00 H new ATOM 0 HG21 THR A 445 -3.327 -4.773 -5.800 1.00 15.00 H new ATOM 0 HG22 THR A 445 -1.614 -4.585 -6.242 1.00 15.00 H new ATOM 0 HG23 THR A 445 -2.291 -6.209 -5.976 1.00 15.00 H new ATOM 205 N TYR A 446 1.211 -4.680 -2.542 1.00 15.00 N ATOM 206 CA TYR A 446 1.738 -4.128 -1.318 1.00 15.00 C ATOM 207 C TYR A 446 1.586 -2.637 -1.315 1.00 15.00 C ATOM 208 O TYR A 446 1.835 -1.973 -2.322 1.00 15.00 O ATOM 209 CB TYR A 446 3.199 -4.505 -1.086 1.00 15.00 C ATOM 210 CG TYR A 446 4.231 -3.846 -1.981 1.00 15.00 C ATOM 211 CD1 TYR A 446 4.577 -4.386 -3.212 1.00 15.00 C ATOM 212 CD2 TYR A 446 4.899 -2.701 -1.557 1.00 15.00 C ATOM 213 CE1 TYR A 446 5.557 -3.802 -3.994 1.00 15.00 C ATOM 214 CE2 TYR A 446 5.870 -2.109 -2.337 1.00 15.00 C ATOM 215 CZ TYR A 446 6.200 -2.664 -3.553 1.00 15.00 C ATOM 216 OH TYR A 446 7.181 -2.082 -4.331 1.00 15.00 O ATOM 0 H TYR A 446 1.869 -4.720 -3.320 1.00 15.00 H new ATOM 0 HA TYR A 446 1.160 -4.558 -0.500 1.00 15.00 H new ATOM 0 HB2 TYR A 446 3.449 -4.271 -0.051 1.00 15.00 H new ATOM 0 HB3 TYR A 446 3.292 -5.585 -1.200 1.00 15.00 H new ATOM 0 HD1 TYR A 446 4.074 -5.275 -3.564 1.00 15.00 H new ATOM 0 HD2 TYR A 446 4.652 -2.268 -0.599 1.00 15.00 H new ATOM 0 HE1 TYR A 446 5.818 -4.236 -4.948 1.00 15.00 H new ATOM 0 HE2 TYR A 446 6.369 -1.214 -1.996 1.00 15.00 H new ATOM 0 HH TYR A 446 7.532 -1.288 -3.876 1.00 15.00 H new ATOM 226 N TYR A 447 1.175 -2.119 -0.182 1.00 15.00 N ATOM 227 CA TYR A 447 1.058 -0.701 -0.015 1.00 15.00 C ATOM 228 C TYR A 447 2.192 -0.192 0.860 1.00 15.00 C ATOM 229 O TYR A 447 2.151 -0.300 2.084 1.00 15.00 O ATOM 230 CB TYR A 447 -0.300 -0.325 0.588 1.00 15.00 C ATOM 231 CG TYR A 447 -1.492 -0.657 -0.290 1.00 15.00 C ATOM 232 CD1 TYR A 447 -1.847 -1.976 -0.562 1.00 15.00 C ATOM 233 CD2 TYR A 447 -2.275 0.354 -0.832 1.00 15.00 C ATOM 234 CE1 TYR A 447 -2.941 -2.274 -1.349 1.00 15.00 C ATOM 235 CE2 TYR A 447 -3.375 0.061 -1.617 1.00 15.00 C ATOM 236 CZ TYR A 447 -3.702 -1.255 -1.871 1.00 15.00 C ATOM 237 OH TYR A 447 -4.796 -1.551 -2.647 1.00 15.00 O ATOM 0 H TYR A 447 0.916 -2.667 0.639 1.00 15.00 H new ATOM 0 HA TYR A 447 1.125 -0.230 -0.996 1.00 15.00 H new ATOM 0 HB2 TYR A 447 -0.414 -0.838 1.543 1.00 15.00 H new ATOM 0 HB3 TYR A 447 -0.306 0.745 0.798 1.00 15.00 H new ATOM 0 HD1 TYR A 447 -1.256 -2.780 -0.150 1.00 15.00 H new ATOM 0 HD2 TYR A 447 -2.021 1.385 -0.637 1.00 15.00 H new ATOM 0 HE1 TYR A 447 -3.198 -3.303 -1.554 1.00 15.00 H new ATOM 0 HE2 TYR A 447 -3.975 0.859 -2.029 1.00 15.00 H new ATOM 0 HH TYR A 447 -4.883 -0.883 -3.359 1.00 15.00 H new ATOM 247 N TYR A 448 3.226 0.320 0.220 1.00 15.00 N ATOM 248 CA TYR A 448 4.274 1.024 0.942 1.00 15.00 C ATOM 249 C TYR A 448 3.912 2.501 1.046 1.00 15.00 C ATOM 250 O TYR A 448 3.705 3.196 0.050 1.00 15.00 O ATOM 251 CB TYR A 448 5.632 0.859 0.248 1.00 15.00 C ATOM 252 CG TYR A 448 6.643 1.926 0.624 1.00 15.00 C ATOM 253 CD1 TYR A 448 7.037 2.118 1.946 1.00 15.00 C ATOM 254 CD2 TYR A 448 7.193 2.753 -0.349 1.00 15.00 C ATOM 255 CE1 TYR A 448 7.950 3.102 2.285 1.00 15.00 C ATOM 256 CE2 TYR A 448 8.105 3.735 -0.017 1.00 15.00 C ATOM 257 CZ TYR A 448 8.479 3.906 1.298 1.00 15.00 C ATOM 258 OH TYR A 448 9.392 4.881 1.625 1.00 15.00 O ATOM 0 H TYR A 448 3.365 0.264 -0.789 1.00 15.00 H new ATOM 0 HA TYR A 448 4.357 0.596 1.941 1.00 15.00 H new ATOM 0 HB2 TYR A 448 6.041 -0.120 0.497 1.00 15.00 H new ATOM 0 HB3 TYR A 448 5.483 0.877 -0.832 1.00 15.00 H new ATOM 0 HD1 TYR A 448 6.623 1.489 2.720 1.00 15.00 H new ATOM 0 HD2 TYR A 448 6.902 2.625 -1.381 1.00 15.00 H new ATOM 0 HE1 TYR A 448 8.246 3.239 3.315 1.00 15.00 H new ATOM 0 HE2 TYR A 448 8.524 4.367 -0.786 1.00 15.00 H new ATOM 0 HH TYR A 448 9.667 5.357 0.814 1.00 15.00 H new ATOM 268 N ASN A 449 3.815 2.941 2.286 1.00 15.00 N ATOM 269 CA ASN A 449 3.343 4.268 2.624 1.00 15.00 C ATOM 270 C ASN A 449 4.478 5.158 3.113 1.00 15.00 C ATOM 271 O ASN A 449 5.297 4.737 3.926 1.00 15.00 O ATOM 272 CB ASN A 449 2.274 4.141 3.707 1.00 15.00 C ATOM 273 CG ASN A 449 2.227 5.342 4.619 1.00 15.00 C ATOM 274 OD1 ASN A 449 1.554 6.385 4.181 1.00 15.00 O flip ATOM 275 ND2 ASN A 449 2.825 5.348 5.691 1.00 15.00 N flip ATOM 0 H ASN A 449 4.066 2.377 3.098 1.00 15.00 H new ATOM 0 HA ASN A 449 2.927 4.733 1.730 1.00 15.00 H new ATOM 0 HB2 ASN A 449 1.300 4.008 3.237 1.00 15.00 H new ATOM 0 HB3 ASN A 449 2.467 3.247 4.300 1.00 15.00 H new ATOM 0 HD21 ASN A 449 3.335 4.519 5.995 1.00 15.00 H new ATOM 0 HD22 ASN A 449 2.812 6.182 6.278 1.00 15.00 H new ATOM 282 N ASN A 450 4.479 6.405 2.655 1.00 15.00 N ATOM 283 CA ASN A 450 5.514 7.364 3.026 1.00 15.00 C ATOM 284 C ASN A 450 5.071 8.232 4.206 1.00 15.00 C ATOM 285 O ASN A 450 5.884 8.951 4.790 1.00 15.00 O ATOM 286 CB ASN A 450 5.864 8.264 1.837 1.00 15.00 C ATOM 287 CG ASN A 450 4.716 9.177 1.446 1.00 15.00 C ATOM 288 OD1 ASN A 450 3.549 8.835 1.626 1.00 15.00 O ATOM 289 ND2 ASN A 450 5.037 10.343 0.914 1.00 15.00 N ATOM 0 H ASN A 450 3.770 6.777 2.023 1.00 15.00 H new ATOM 0 HA ASN A 450 6.395 6.795 3.323 1.00 15.00 H new ATOM 0 HB2 ASN A 450 6.737 8.868 2.086 1.00 15.00 H new ATOM 0 HB3 ASN A 450 6.139 7.644 0.984 1.00 15.00 H new ATOM 0 HD21 ASN A 450 4.304 10.996 0.636 1.00 15.00 H new ATOM 0 HD22 ASN A 450 6.018 10.590 0.781 1.00 15.00 H new ATOM 296 N ARG A 451 3.781 8.178 4.542 1.00 15.00 N ATOM 297 CA ARG A 451 3.251 8.972 5.651 1.00 15.00 C ATOM 298 C ARG A 451 3.902 8.563 6.960 1.00 15.00 C ATOM 299 O ARG A 451 4.319 9.405 7.754 1.00 15.00 O ATOM 300 CB ARG A 451 1.729 8.867 5.778 1.00 15.00 C ATOM 301 CG ARG A 451 0.965 9.439 4.591 1.00 15.00 C ATOM 302 CD ARG A 451 1.509 10.794 4.167 1.00 15.00 C ATOM 303 NE ARG A 451 1.579 11.749 5.273 1.00 15.00 N ATOM 304 CZ ARG A 451 2.096 12.971 5.160 1.00 15.00 C ATOM 305 NH1 ARG A 451 2.517 13.409 3.976 1.00 15.00 N1+ ATOM 306 NH2 ARG A 451 2.168 13.765 6.223 1.00 15.00 N ATOM 0 H ARG A 451 3.089 7.598 4.067 1.00 15.00 H new ATOM 0 HA ARG A 451 3.491 10.012 5.430 1.00 15.00 H new ATOM 0 HB2 ARG A 451 1.457 7.819 5.900 1.00 15.00 H new ATOM 0 HB3 ARG A 451 1.414 9.386 6.683 1.00 15.00 H new ATOM 0 HG2 ARG A 451 1.025 8.745 3.752 1.00 15.00 H new ATOM 0 HG3 ARG A 451 -0.089 9.536 4.850 1.00 15.00 H new ATOM 0 HD2 ARG A 451 2.504 10.664 3.742 1.00 15.00 H new ATOM 0 HD3 ARG A 451 0.877 11.204 3.379 1.00 15.00 H new ATOM 0 HE ARG A 451 1.212 11.463 6.181 1.00 15.00 H new ATOM 0 HH11 ARG A 451 2.444 12.809 3.155 1.00 15.00 H new ATOM 0 HH12 ARG A 451 2.913 14.345 3.890 1.00 15.00 H new ATOM 0 HH21 ARG A 451 1.827 13.439 7.127 1.00 15.00 H new ATOM 0 HH22 ARG A 451 2.564 14.701 6.135 1.00 15.00 H new ATOM 320 N THR A 452 3.963 7.263 7.187 1.00 15.00 N ATOM 321 CA THR A 452 4.553 6.732 8.395 1.00 15.00 C ATOM 322 C THR A 452 5.735 5.812 8.071 1.00 15.00 C ATOM 323 O THR A 452 6.365 5.259 8.976 1.00 15.00 O ATOM 324 CB THR A 452 3.500 5.945 9.194 1.00 15.00 C ATOM 325 OG1 THR A 452 2.198 6.507 8.982 1.00 15.00 O ATOM 326 CG2 THR A 452 3.813 5.970 10.678 1.00 15.00 C ATOM 0 H THR A 452 3.608 6.555 6.544 1.00 15.00 H new ATOM 0 HA THR A 452 4.915 7.571 8.990 1.00 15.00 H new ATOM 0 HB THR A 452 3.519 4.913 8.845 1.00 15.00 H new ATOM 0 HG1 THR A 452 1.521 5.802 9.057 1.00 15.00 H new ATOM 0 HG21 THR A 452 3.053 5.406 11.220 1.00 15.00 H new ATOM 0 HG22 THR A 452 4.791 5.520 10.851 1.00 15.00 H new ATOM 0 HG23 THR A 452 3.820 7.001 11.031 1.00 15.00 H new ATOM 334 N LEU A 453 6.028 5.660 6.767 1.00 15.00 N ATOM 335 CA LEU A 453 7.046 4.705 6.294 1.00 15.00 C ATOM 336 C LEU A 453 6.581 3.278 6.553 1.00 15.00 C ATOM 337 O LEU A 453 7.385 2.363 6.733 1.00 15.00 O ATOM 338 CB LEU A 453 8.409 4.961 6.958 1.00 15.00 C ATOM 339 CG LEU A 453 9.343 5.934 6.225 1.00 15.00 C ATOM 340 CD1 LEU A 453 9.982 5.255 5.026 1.00 15.00 C ATOM 341 CD2 LEU A 453 8.580 7.163 5.762 1.00 15.00 C ATOM 0 H LEU A 453 5.573 6.187 6.021 1.00 15.00 H new ATOM 0 HA LEU A 453 7.173 4.847 5.221 1.00 15.00 H new ATOM 0 HB2 LEU A 453 8.235 5.344 7.964 1.00 15.00 H new ATOM 0 HB3 LEU A 453 8.924 4.006 7.065 1.00 15.00 H new ATOM 0 HG LEU A 453 10.123 6.241 6.922 1.00 15.00 H new ATOM 0 HD11 LEU A 453 10.641 5.959 4.518 1.00 15.00 H new ATOM 0 HD12 LEU A 453 10.560 4.394 5.361 1.00 15.00 H new ATOM 0 HD13 LEU A 453 9.204 4.924 4.338 1.00 15.00 H new ATOM 0 HD21 LEU A 453 9.260 7.840 5.245 1.00 15.00 H new ATOM 0 HD22 LEU A 453 7.782 6.862 5.083 1.00 15.00 H new ATOM 0 HD23 LEU A 453 8.150 7.671 6.625 1.00 15.00 H new ATOM 353 N GLU A 454 5.270 3.092 6.495 1.00 15.00 N ATOM 354 CA GLU A 454 4.664 1.810 6.821 1.00 15.00 C ATOM 355 C GLU A 454 4.498 0.959 5.579 1.00 15.00 C ATOM 356 O GLU A 454 3.885 1.385 4.602 1.00 15.00 O ATOM 357 CB GLU A 454 3.291 2.001 7.469 1.00 15.00 C ATOM 358 CG GLU A 454 3.331 2.710 8.808 1.00 15.00 C ATOM 359 CD GLU A 454 1.974 2.747 9.480 1.00 15.00 C ATOM 360 OE1 GLU A 454 1.576 1.723 10.076 1.00 15.00 O1- ATOM 361 OE2 GLU A 454 1.302 3.799 9.416 1.00 15.00 O ATOM 0 H GLU A 454 4.604 3.816 6.224 1.00 15.00 H new ATOM 0 HA GLU A 454 5.331 1.308 7.522 1.00 15.00 H new ATOM 0 HB2 GLU A 454 2.656 2.568 6.789 1.00 15.00 H new ATOM 0 HB3 GLU A 454 2.825 1.025 7.601 1.00 15.00 H new ATOM 0 HG2 GLU A 454 4.044 2.207 9.462 1.00 15.00 H new ATOM 0 HG3 GLU A 454 3.692 3.729 8.666 1.00 15.00 H new ATOM 368 N SER A 455 5.035 -0.242 5.619 1.00 15.00 N ATOM 369 CA SER A 455 4.758 -1.213 4.582 1.00 15.00 C ATOM 370 C SER A 455 3.568 -2.047 5.032 1.00 15.00 C ATOM 371 O SER A 455 3.687 -2.886 5.928 1.00 15.00 O ATOM 372 CB SER A 455 5.983 -2.096 4.309 1.00 15.00 C ATOM 373 OG SER A 455 5.789 -2.914 3.165 1.00 15.00 O ATOM 0 H SER A 455 5.662 -0.568 6.354 1.00 15.00 H new ATOM 0 HA SER A 455 4.525 -0.705 3.646 1.00 15.00 H new ATOM 0 HB2 SER A 455 6.861 -1.467 4.163 1.00 15.00 H new ATOM 0 HB3 SER A 455 6.181 -2.724 5.178 1.00 15.00 H new ATOM 0 HG SER A 455 6.456 -3.632 3.160 1.00 15.00 H new ATOM 379 N THR A 456 2.413 -1.778 4.446 1.00 15.00 N ATOM 380 CA THR A 456 1.181 -2.399 4.886 1.00 15.00 C ATOM 381 C THR A 456 0.565 -3.190 3.749 1.00 15.00 C ATOM 382 O THR A 456 0.454 -2.715 2.619 1.00 15.00 O ATOM 383 CB THR A 456 0.172 -1.372 5.460 1.00 15.00 C ATOM 384 OG1 THR A 456 -1.067 -2.022 5.779 1.00 15.00 O ATOM 385 CG2 THR A 456 -0.089 -0.225 4.496 1.00 15.00 C ATOM 0 H THR A 456 2.306 -1.132 3.664 1.00 15.00 H new ATOM 0 HA THR A 456 1.428 -3.079 5.702 1.00 15.00 H new ATOM 0 HB THR A 456 0.616 -0.954 6.364 1.00 15.00 H new ATOM 0 HG1 THR A 456 -1.697 -1.365 6.142 1.00 15.00 H new ATOM 0 HG21 THR A 456 -0.802 0.469 4.941 1.00 15.00 H new ATOM 0 HG22 THR A 456 0.845 0.297 4.290 1.00 15.00 H new ATOM 0 HG23 THR A 456 -0.498 -0.618 3.565 1.00 15.00 H new ATOM 393 N TRP A 457 0.200 -4.416 4.054 1.00 15.00 N ATOM 394 CA TRP A 457 -0.223 -5.362 3.042 1.00 15.00 C ATOM 395 C TRP A 457 -1.695 -5.670 3.248 1.00 15.00 C ATOM 396 O TRP A 457 -2.256 -6.617 2.690 1.00 15.00 O ATOM 397 CB TRP A 457 0.705 -6.589 3.103 1.00 15.00 C ATOM 398 CG TRP A 457 2.120 -6.187 2.762 1.00 15.00 C ATOM 399 CD1 TRP A 457 2.883 -5.276 3.438 1.00 15.00 C ATOM 400 CD2 TRP A 457 2.934 -6.649 1.674 1.00 15.00 C ATOM 401 NE1 TRP A 457 4.076 -5.088 2.805 1.00 15.00 N ATOM 402 CE2 TRP A 457 4.144 -5.924 1.733 1.00 15.00 C ATOM 403 CE3 TRP A 457 2.763 -7.583 0.647 1.00 15.00 C ATOM 404 CZ2 TRP A 457 5.165 -6.089 0.808 1.00 15.00 C ATOM 405 CZ3 TRP A 457 3.788 -7.763 -0.267 1.00 15.00 C ATOM 406 CH2 TRP A 457 4.974 -7.014 -0.186 1.00 15.00 C ATOM 0 H TRP A 457 0.188 -4.785 5.005 1.00 15.00 H new ATOM 0 HA TRP A 457 -0.136 -4.961 2.032 1.00 15.00 H new ATOM 0 HB2 TRP A 457 0.674 -7.029 4.100 1.00 15.00 H new ATOM 0 HB3 TRP A 457 0.358 -7.352 2.407 1.00 15.00 H new ATOM 0 HD1 TRP A 457 2.583 -4.775 4.347 1.00 15.00 H new ATOM 0 HE1 TRP A 457 4.800 -4.428 3.089 1.00 15.00 H new ATOM 0 HE3 TRP A 457 1.849 -8.153 0.568 1.00 15.00 H new ATOM 0 HZ2 TRP A 457 6.075 -5.511 0.869 1.00 15.00 H new ATOM 0 HZ3 TRP A 457 3.674 -8.492 -1.056 1.00 15.00 H new ATOM 0 HH2 TRP A 457 5.750 -7.170 -0.921 1.00 15.00 H new ATOM 417 N GLU A 458 -2.305 -4.805 4.046 1.00 15.00 N ATOM 418 CA GLU A 458 -3.743 -4.756 4.224 1.00 15.00 C ATOM 419 C GLU A 458 -4.268 -3.495 3.547 1.00 15.00 C ATOM 420 O GLU A 458 -3.712 -2.412 3.741 1.00 15.00 O ATOM 421 CB GLU A 458 -4.082 -4.745 5.710 1.00 15.00 C ATOM 422 CG GLU A 458 -3.597 -5.981 6.444 1.00 15.00 C ATOM 423 CD GLU A 458 -3.745 -5.863 7.943 1.00 15.00 C ATOM 424 OE1 GLU A 458 -4.878 -6.021 8.446 1.00 15.00 O1- ATOM 425 OE2 GLU A 458 -2.732 -5.617 8.626 1.00 15.00 O ATOM 0 H GLU A 458 -1.803 -4.107 4.595 1.00 15.00 H new ATOM 0 HA GLU A 458 -4.209 -5.634 3.777 1.00 15.00 H new ATOM 0 HB2 GLU A 458 -3.641 -3.861 6.170 1.00 15.00 H new ATOM 0 HB3 GLU A 458 -5.162 -4.661 5.829 1.00 15.00 H new ATOM 0 HG2 GLU A 458 -4.156 -6.849 6.095 1.00 15.00 H new ATOM 0 HG3 GLU A 458 -2.550 -6.157 6.199 1.00 15.00 H new ATOM 432 N LYS A 459 -5.328 -3.641 2.765 1.00 15.00 N ATOM 433 CA LYS A 459 -5.835 -2.557 1.924 1.00 15.00 C ATOM 434 C LYS A 459 -6.401 -1.401 2.755 1.00 15.00 C ATOM 435 O LYS A 459 -7.389 -1.565 3.471 1.00 15.00 O ATOM 436 CB LYS A 459 -6.891 -3.115 0.975 1.00 15.00 C ATOM 437 CG LYS A 459 -6.338 -4.204 0.070 1.00 15.00 C ATOM 438 CD LYS A 459 -7.418 -5.163 -0.394 1.00 15.00 C ATOM 439 CE LYS A 459 -6.806 -6.396 -1.034 1.00 15.00 C ATOM 440 NZ LYS A 459 -7.801 -7.482 -1.213 1.00 15.00 N1+ ATOM 0 H LYS A 459 -5.861 -4.508 2.693 1.00 15.00 H new ATOM 0 HA LYS A 459 -5.005 -2.148 1.349 1.00 15.00 H new ATOM 0 HB2 LYS A 459 -7.722 -3.516 1.555 1.00 15.00 H new ATOM 0 HB3 LYS A 459 -7.290 -2.306 0.363 1.00 15.00 H new ATOM 0 HG2 LYS A 459 -5.862 -3.747 -0.798 1.00 15.00 H new ATOM 0 HG3 LYS A 459 -5.565 -4.759 0.602 1.00 15.00 H new ATOM 0 HD2 LYS A 459 -8.038 -5.457 0.453 1.00 15.00 H new ATOM 0 HD3 LYS A 459 -8.072 -4.663 -1.109 1.00 15.00 H new ATOM 0 HE2 LYS A 459 -6.382 -6.129 -2.002 1.00 15.00 H new ATOM 0 HE3 LYS A 459 -5.984 -6.756 -0.415 1.00 15.00 H new ATOM 0 HZ1 LYS A 459 -7.342 -8.305 -1.653 1.00 15.00 H new ATOM 0 HZ2 LYS A 459 -8.187 -7.755 -0.287 1.00 15.00 H new ATOM 0 HZ3 LYS A 459 -8.573 -7.148 -1.825 1.00 15.00 H new ATOM 454 N PRO A 460 -5.756 -0.220 2.666 1.00 15.00 N ATOM 455 CA PRO A 460 -6.168 0.989 3.395 1.00 15.00 C ATOM 456 C PRO A 460 -7.608 1.397 3.098 1.00 15.00 C ATOM 457 O PRO A 460 -8.018 1.480 1.938 1.00 15.00 O ATOM 458 CB PRO A 460 -5.208 2.069 2.882 1.00 15.00 C ATOM 459 CG PRO A 460 -4.030 1.329 2.366 1.00 15.00 C ATOM 460 CD PRO A 460 -4.554 0.022 1.849 1.00 15.00 C ATOM 0 HA PRO A 460 -6.129 0.832 4.473 1.00 15.00 H new ATOM 0 HB2 PRO A 460 -5.671 2.668 2.098 1.00 15.00 H new ATOM 0 HB3 PRO A 460 -4.924 2.755 3.680 1.00 15.00 H new ATOM 0 HG2 PRO A 460 -3.533 1.890 1.575 1.00 15.00 H new ATOM 0 HG3 PRO A 460 -3.294 1.170 3.154 1.00 15.00 H new ATOM 0 HD2 PRO A 460 -4.796 0.079 0.788 1.00 15.00 H new ATOM 0 HD3 PRO A 460 -3.822 -0.777 1.966 1.00 15.00 H new ATOM 468 N GLN A 461 -8.360 1.682 4.148 1.00 15.00 N ATOM 469 CA GLN A 461 -9.754 2.068 4.003 1.00 15.00 C ATOM 470 C GLN A 461 -9.909 3.585 4.058 1.00 15.00 C ATOM 471 O GLN A 461 -10.984 4.119 3.788 1.00 15.00 O ATOM 472 CB GLN A 461 -10.617 1.391 5.071 1.00 15.00 C ATOM 473 CG GLN A 461 -10.141 1.623 6.496 1.00 15.00 C ATOM 474 CD GLN A 461 -10.961 0.845 7.508 1.00 15.00 C ATOM 475 OE1 GLN A 461 -11.491 -0.225 7.205 1.00 15.00 O ATOM 476 NE2 GLN A 461 -11.065 1.368 8.717 1.00 15.00 N ATOM 0 H GLN A 461 -8.028 1.653 5.112 1.00 15.00 H new ATOM 0 HA GLN A 461 -10.099 1.732 3.025 1.00 15.00 H new ATOM 0 HB2 GLN A 461 -11.641 1.753 4.978 1.00 15.00 H new ATOM 0 HB3 GLN A 461 -10.640 0.319 4.878 1.00 15.00 H new ATOM 0 HG2 GLN A 461 -9.094 1.333 6.579 1.00 15.00 H new ATOM 0 HG3 GLN A 461 -10.196 2.687 6.727 1.00 15.00 H new ATOM 0 HE21 GLN A 461 -10.611 2.257 8.929 1.00 15.00 H new ATOM 0 HE22 GLN A 461 -11.599 0.883 9.438 1.00 15.00 H new