USER MOD reduce.3.24.130724 H: found=0, std=0, add=216, rem=0, adj=14 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 449 ASN :FLIP amide:sc= -0.786 F(o=-3.2!,f=-0.19) USER MOD Set 1.2: A 456 THR OG1 : rot 117:sc= 0.592 USER MOD Set 2.1: A 447 TYR OH : rot 130:sc= -0.152 USER MOD Set 2.2: A 459 LYS NZ :NH3+ -160:sc= -0.0722 (180deg=-0.501) USER MOD Set 3.1: A 439 LYS NZ :NH3+ -139:sc= -1.68 (180deg=-4.22!) USER MOD Set 3.2: A 445 THR OG1 : rot 180:sc= 0 USER MOD Single : A 433 SER OG : rot 34:sc= 0.102 USER MOD Single : A 436 THR OG1 : rot 180:sc= 0 USER MOD Single : A 440 THR OG1 : rot 180:sc= 0 USER MOD Single : A 444 LYS NZ :NH3+ 161:sc= 1.18 (180deg=1.05) USER MOD Single : A 446 TYR OH : rot 30:sc= 0.202 USER MOD Single : A 448 TYR OH : rot 180:sc= 0 USER MOD Single : A 450 ASN : amide:sc= -0.0672 K(o=-0.067,f=-4!) USER MOD Single : A 452 THR OG1 : rot 160:sc= -0.0381 USER MOD Single : A 455 SER OG : rot -34:sc= 0.577 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 433 -12.276 3.511 4.028 1.00 15.00 N ATOM 2 CA SER A 433 -10.854 3.119 4.051 1.00 15.00 C ATOM 3 C SER A 433 -10.142 3.613 2.799 1.00 15.00 C ATOM 4 O SER A 433 -10.443 3.188 1.681 1.00 15.00 O ATOM 5 CB SER A 433 -10.737 1.600 4.172 1.00 15.00 C ATOM 6 OG SER A 433 -11.421 1.137 5.323 1.00 15.00 O ATOM 0 HA SER A 433 -10.376 3.579 4.916 1.00 15.00 H new ATOM 0 HB2 SER A 433 -11.150 1.126 3.282 1.00 15.00 H new ATOM 0 HB3 SER A 433 -9.687 1.314 4.227 1.00 15.00 H new ATOM 0 HG SER A 433 -12.212 1.694 5.479 1.00 15.00 H new ATOM 12 N GLU A 434 -9.202 4.523 2.997 1.00 15.00 N ATOM 13 CA GLU A 434 -8.450 5.106 1.898 1.00 15.00 C ATOM 14 C GLU A 434 -7.122 4.383 1.719 1.00 15.00 C ATOM 15 O GLU A 434 -6.439 4.555 0.710 1.00 15.00 O ATOM 16 CB GLU A 434 -8.231 6.601 2.146 1.00 15.00 C ATOM 17 CG GLU A 434 -7.772 6.923 3.560 1.00 15.00 C ATOM 18 CD GLU A 434 -7.752 8.409 3.846 1.00 15.00 C ATOM 19 OE1 GLU A 434 -8.824 9.044 3.794 1.00 15.00 O1- ATOM 20 OE2 GLU A 434 -6.661 8.951 4.123 1.00 15.00 O ATOM 0 H GLU A 434 -8.940 4.876 3.917 1.00 15.00 H new ATOM 0 HA GLU A 434 -9.022 4.990 0.978 1.00 15.00 H new ATOM 0 HB2 GLU A 434 -7.490 6.973 1.439 1.00 15.00 H new ATOM 0 HB3 GLU A 434 -9.160 7.134 1.944 1.00 15.00 H new ATOM 0 HG2 GLU A 434 -8.433 6.429 4.273 1.00 15.00 H new ATOM 0 HG3 GLU A 434 -6.773 6.514 3.715 1.00 15.00 H new ATOM 27 N TRP A 435 -6.765 3.568 2.700 1.00 15.00 N ATOM 28 CA TRP A 435 -5.535 2.799 2.635 1.00 15.00 C ATOM 29 C TRP A 435 -5.824 1.374 2.190 1.00 15.00 C ATOM 30 O TRP A 435 -6.515 0.633 2.885 1.00 15.00 O ATOM 31 CB TRP A 435 -4.831 2.777 3.998 1.00 15.00 C ATOM 32 CG TRP A 435 -4.556 4.137 4.562 1.00 15.00 C ATOM 33 CD1 TRP A 435 -4.701 4.526 5.859 1.00 15.00 C ATOM 34 CD2 TRP A 435 -4.098 5.286 3.847 1.00 15.00 C ATOM 35 NE1 TRP A 435 -4.353 5.847 5.999 1.00 15.00 N ATOM 36 CE2 TRP A 435 -3.983 6.339 4.773 1.00 15.00 C ATOM 37 CE3 TRP A 435 -3.774 5.525 2.512 1.00 15.00 C ATOM 38 CZ2 TRP A 435 -3.557 7.613 4.399 1.00 15.00 C ATOM 39 CZ3 TRP A 435 -3.353 6.782 2.145 1.00 15.00 C ATOM 40 CH2 TRP A 435 -3.246 7.815 3.081 1.00 15.00 C ATOM 0 H TRP A 435 -7.310 3.423 3.550 1.00 15.00 H new ATOM 0 HA TRP A 435 -4.879 3.278 1.908 1.00 15.00 H new ATOM 0 HB2 TRP A 435 -5.446 2.219 4.704 1.00 15.00 H new ATOM 0 HB3 TRP A 435 -3.889 2.238 3.900 1.00 15.00 H new ATOM 0 HD1 TRP A 435 -5.041 3.888 6.661 1.00 15.00 H new ATOM 0 HE1 TRP A 435 -4.367 6.376 6.871 1.00 15.00 H new ATOM 0 HE3 TRP A 435 -3.852 4.736 1.778 1.00 15.00 H new ATOM 0 HZ2 TRP A 435 -3.475 8.411 5.122 1.00 15.00 H new ATOM 0 HZ3 TRP A 435 -3.100 6.975 1.113 1.00 15.00 H new ATOM 0 HH2 TRP A 435 -2.912 8.790 2.759 1.00 15.00 H new ATOM 51 N THR A 436 -5.322 1.004 1.022 1.00 15.00 N ATOM 52 CA THR A 436 -5.428 -0.371 0.566 1.00 15.00 C ATOM 53 C THR A 436 -4.155 -1.131 0.889 1.00 15.00 C ATOM 54 O THR A 436 -3.073 -0.768 0.423 1.00 15.00 O ATOM 55 CB THR A 436 -5.690 -0.468 -0.953 1.00 15.00 C ATOM 56 OG1 THR A 436 -6.966 0.107 -1.273 1.00 15.00 O ATOM 57 CG2 THR A 436 -5.641 -1.925 -1.425 1.00 15.00 C ATOM 0 H THR A 436 -4.841 1.632 0.378 1.00 15.00 H new ATOM 0 HA THR A 436 -6.278 -0.810 1.089 1.00 15.00 H new ATOM 0 HB THR A 436 -4.907 0.088 -1.469 1.00 15.00 H new ATOM 0 HG1 THR A 436 -7.121 0.042 -2.238 1.00 15.00 H new ATOM 0 HG21 THR A 436 -5.829 -1.966 -2.498 1.00 15.00 H new ATOM 0 HG22 THR A 436 -4.657 -2.344 -1.212 1.00 15.00 H new ATOM 0 HG23 THR A 436 -6.402 -2.503 -0.901 1.00 15.00 H new ATOM 65 N GLU A 437 -4.284 -2.180 1.678 1.00 15.00 N ATOM 66 CA GLU A 437 -3.161 -3.047 1.955 1.00 15.00 C ATOM 67 C GLU A 437 -3.138 -4.153 0.903 1.00 15.00 C ATOM 68 O GLU A 437 -4.011 -5.019 0.860 1.00 15.00 O ATOM 69 CB GLU A 437 -3.232 -3.617 3.387 1.00 15.00 C ATOM 70 CG GLU A 437 -4.451 -4.481 3.691 1.00 15.00 C ATOM 71 CD GLU A 437 -5.736 -3.688 3.800 1.00 15.00 C ATOM 72 OE1 GLU A 437 -6.048 -3.208 4.906 1.00 15.00 O ATOM 73 OE2 GLU A 437 -6.441 -3.550 2.777 1.00 15.00 O1- ATOM 0 H GLU A 437 -5.154 -2.450 2.136 1.00 15.00 H new ATOM 0 HA GLU A 437 -2.232 -2.479 1.901 1.00 15.00 H new ATOM 0 HB2 GLU A 437 -2.335 -4.209 3.568 1.00 15.00 H new ATOM 0 HB3 GLU A 437 -3.213 -2.785 4.091 1.00 15.00 H new ATOM 0 HG2 GLU A 437 -4.561 -5.231 2.908 1.00 15.00 H new ATOM 0 HG3 GLU A 437 -4.283 -5.018 4.625 1.00 15.00 H new ATOM 80 N ARG A 438 -2.160 -4.099 0.014 1.00 15.00 N ATOM 81 CA ARG A 438 -2.162 -4.977 -1.135 1.00 15.00 C ATOM 82 C ARG A 438 -1.206 -6.129 -0.924 1.00 15.00 C ATOM 83 O ARG A 438 0.003 -5.991 -1.083 1.00 15.00 O ATOM 84 CB ARG A 438 -1.847 -4.199 -2.420 1.00 15.00 C ATOM 85 CG ARG A 438 -3.054 -3.442 -2.956 1.00 15.00 C ATOM 86 CD ARG A 438 -2.701 -2.502 -4.099 1.00 15.00 C ATOM 87 NE ARG A 438 -2.105 -3.200 -5.241 1.00 15.00 N ATOM 88 CZ ARG A 438 -2.382 -2.918 -6.514 1.00 15.00 C ATOM 89 NH1 ARG A 438 -3.327 -2.039 -6.816 1.00 15.00 N1+ ATOM 90 NH2 ARG A 438 -1.723 -3.532 -7.490 1.00 15.00 N ATOM 0 H ARG A 438 -1.365 -3.463 0.068 1.00 15.00 H new ATOM 0 HA ARG A 438 -3.161 -5.396 -1.250 1.00 15.00 H new ATOM 0 HB2 ARG A 438 -1.038 -3.495 -2.225 1.00 15.00 H new ATOM 0 HB3 ARG A 438 -1.490 -4.892 -3.182 1.00 15.00 H new ATOM 0 HG2 ARG A 438 -3.803 -4.157 -3.298 1.00 15.00 H new ATOM 0 HG3 ARG A 438 -3.506 -2.869 -2.147 1.00 15.00 H new ATOM 0 HD2 ARG A 438 -3.600 -1.981 -4.426 1.00 15.00 H new ATOM 0 HD3 ARG A 438 -2.006 -1.743 -3.739 1.00 15.00 H new ATOM 0 HE ARG A 438 -1.437 -3.947 -5.050 1.00 15.00 H new ATOM 0 HH11 ARG A 438 -3.847 -1.574 -6.072 1.00 15.00 H new ATOM 0 HH12 ARG A 438 -3.534 -1.828 -7.792 1.00 15.00 H new ATOM 0 HH21 ARG A 438 -1.004 -4.220 -7.266 1.00 15.00 H new ATOM 0 HH22 ARG A 438 -1.936 -3.316 -8.464 1.00 15.00 H new ATOM 104 N LYS A 439 -1.764 -7.248 -0.494 1.00 15.00 N ATOM 105 CA LYS A 439 -0.983 -8.441 -0.254 1.00 15.00 C ATOM 106 C LYS A 439 -0.934 -9.306 -1.500 1.00 15.00 C ATOM 107 O LYS A 439 -1.903 -9.973 -1.863 1.00 15.00 O ATOM 108 CB LYS A 439 -1.526 -9.229 0.946 1.00 15.00 C ATOM 109 CG LYS A 439 -3.032 -9.454 0.926 1.00 15.00 C ATOM 110 CD LYS A 439 -3.507 -10.298 2.108 1.00 15.00 C ATOM 111 CE LYS A 439 -3.399 -9.562 3.442 1.00 15.00 C ATOM 112 NZ LYS A 439 -1.995 -9.438 3.929 1.00 15.00 N1+ ATOM 0 H LYS A 439 -2.761 -7.351 -0.304 1.00 15.00 H new ATOM 0 HA LYS A 439 0.035 -8.136 -0.012 1.00 15.00 H new ATOM 0 HB2 LYS A 439 -1.027 -10.198 0.984 1.00 15.00 H new ATOM 0 HB3 LYS A 439 -1.263 -8.699 1.861 1.00 15.00 H new ATOM 0 HG2 LYS A 439 -3.541 -8.491 0.942 1.00 15.00 H new ATOM 0 HG3 LYS A 439 -3.311 -9.947 -0.005 1.00 15.00 H new ATOM 0 HD2 LYS A 439 -4.543 -10.594 1.944 1.00 15.00 H new ATOM 0 HD3 LYS A 439 -2.918 -11.214 2.155 1.00 15.00 H new ATOM 0 HE2 LYS A 439 -3.830 -8.566 3.337 1.00 15.00 H new ATOM 0 HE3 LYS A 439 -3.992 -10.089 4.190 1.00 15.00 H new ATOM 0 HZ1 LYS A 439 -1.967 -9.607 4.955 1.00 15.00 H new ATOM 0 HZ2 LYS A 439 -1.397 -10.139 3.447 1.00 15.00 H new ATOM 0 HZ3 LYS A 439 -1.640 -8.482 3.726 1.00 15.00 H new ATOM 126 N THR A 440 0.184 -9.224 -2.188 1.00 15.00 N ATOM 127 CA THR A 440 0.442 -10.095 -3.319 1.00 15.00 C ATOM 128 C THR A 440 1.143 -11.371 -2.845 1.00 15.00 C ATOM 129 O THR A 440 1.929 -11.343 -1.885 1.00 15.00 O ATOM 130 CB THR A 440 1.287 -9.384 -4.402 1.00 15.00 C ATOM 131 OG1 THR A 440 1.424 -10.221 -5.556 1.00 15.00 O ATOM 132 CG2 THR A 440 2.665 -9.009 -3.876 1.00 15.00 C ATOM 0 H THR A 440 0.932 -8.561 -1.985 1.00 15.00 H new ATOM 0 HA THR A 440 -0.515 -10.358 -3.770 1.00 15.00 H new ATOM 0 HB THR A 440 0.765 -8.468 -4.678 1.00 15.00 H new ATOM 0 HG1 THR A 440 1.959 -9.758 -6.234 1.00 15.00 H new ATOM 0 HG21 THR A 440 3.232 -8.511 -4.663 1.00 15.00 H new ATOM 0 HG22 THR A 440 2.559 -8.337 -3.025 1.00 15.00 H new ATOM 0 HG23 THR A 440 3.193 -9.910 -3.563 1.00 15.00 H new ATOM 140 N ALA A 441 0.850 -12.480 -3.533 1.00 15.00 N ATOM 141 CA ALA A 441 1.304 -13.820 -3.137 1.00 15.00 C ATOM 142 C ALA A 441 2.825 -13.946 -3.088 1.00 15.00 C ATOM 143 O ALA A 441 3.355 -14.967 -2.646 1.00 15.00 O ATOM 144 CB ALA A 441 0.731 -14.863 -4.080 1.00 15.00 C ATOM 0 H ALA A 441 0.289 -12.474 -4.385 1.00 15.00 H new ATOM 0 HA ALA A 441 0.939 -13.988 -2.124 1.00 15.00 H new ATOM 0 HB1 ALA A 441 1.073 -15.853 -3.779 1.00 15.00 H new ATOM 0 HB2 ALA A 441 -0.358 -14.828 -4.043 1.00 15.00 H new ATOM 0 HB3 ALA A 441 1.066 -14.657 -5.097 1.00 15.00 H new ATOM 150 N ASP A 442 3.527 -12.916 -3.539 1.00 15.00 N ATOM 151 CA ASP A 442 4.981 -12.879 -3.431 1.00 15.00 C ATOM 152 C ASP A 442 5.393 -12.752 -1.962 1.00 15.00 C ATOM 153 O ASP A 442 6.564 -12.893 -1.609 1.00 15.00 O ATOM 154 CB ASP A 442 5.545 -11.718 -4.254 1.00 15.00 C ATOM 155 CG ASP A 442 7.055 -11.638 -4.192 1.00 15.00 C ATOM 156 OD1 ASP A 442 7.731 -12.512 -4.777 1.00 15.00 O1- ATOM 157 OD2 ASP A 442 7.577 -10.700 -3.560 1.00 15.00 O ATOM 0 H ASP A 442 3.115 -12.095 -3.983 1.00 15.00 H new ATOM 0 HA ASP A 442 5.390 -13.808 -3.827 1.00 15.00 H new ATOM 0 HB2 ASP A 442 5.233 -11.829 -5.293 1.00 15.00 H new ATOM 0 HB3 ASP A 442 5.120 -10.782 -3.892 1.00 15.00 H new ATOM 162 N GLY A 443 4.407 -12.493 -1.112 1.00 15.00 N ATOM 163 CA GLY A 443 4.645 -12.404 0.311 1.00 15.00 C ATOM 164 C GLY A 443 4.985 -10.999 0.749 1.00 15.00 C ATOM 165 O GLY A 443 5.731 -10.803 1.710 1.00 15.00 O ATOM 0 H GLY A 443 3.437 -12.342 -1.390 1.00 15.00 H new ATOM 0 HA2 GLY A 443 3.759 -12.745 0.847 1.00 15.00 H new ATOM 0 HA3 GLY A 443 5.460 -13.074 0.583 1.00 15.00 H new ATOM 169 N LYS A 444 4.436 -10.011 0.056 1.00 15.00 N ATOM 170 CA LYS A 444 4.684 -8.623 0.422 1.00 15.00 C ATOM 171 C LYS A 444 3.423 -7.779 0.289 1.00 15.00 C ATOM 172 O LYS A 444 2.763 -7.768 -0.754 1.00 15.00 O ATOM 173 CB LYS A 444 5.835 -8.012 -0.391 1.00 15.00 C ATOM 174 CG LYS A 444 5.712 -8.150 -1.901 1.00 15.00 C ATOM 175 CD LYS A 444 6.602 -7.135 -2.603 1.00 15.00 C ATOM 176 CE LYS A 444 6.640 -7.339 -4.108 1.00 15.00 C ATOM 177 NZ LYS A 444 7.720 -8.274 -4.519 1.00 15.00 N1+ ATOM 0 H LYS A 444 3.825 -10.141 -0.751 1.00 15.00 H new ATOM 0 HA LYS A 444 4.984 -8.622 1.470 1.00 15.00 H new ATOM 0 HB2 LYS A 444 5.909 -6.953 -0.145 1.00 15.00 H new ATOM 0 HB3 LYS A 444 6.768 -8.479 -0.075 1.00 15.00 H new ATOM 0 HG2 LYS A 444 5.992 -9.159 -2.204 1.00 15.00 H new ATOM 0 HG3 LYS A 444 4.675 -8.003 -2.202 1.00 15.00 H new ATOM 0 HD2 LYS A 444 6.243 -6.129 -2.385 1.00 15.00 H new ATOM 0 HD3 LYS A 444 7.614 -7.206 -2.204 1.00 15.00 H new ATOM 0 HE2 LYS A 444 5.678 -7.726 -4.445 1.00 15.00 H new ATOM 0 HE3 LYS A 444 6.787 -6.378 -4.600 1.00 15.00 H new ATOM 0 HZ1 LYS A 444 7.522 -8.635 -5.474 1.00 15.00 H new ATOM 0 HZ2 LYS A 444 8.631 -7.773 -4.521 1.00 15.00 H new ATOM 0 HZ3 LYS A 444 7.764 -9.069 -3.850 1.00 15.00 H new ATOM 191 N THR A 445 3.104 -7.075 1.364 1.00 15.00 N ATOM 192 CA THR A 445 1.946 -6.205 1.404 1.00 15.00 C ATOM 193 C THR A 445 2.393 -4.749 1.320 1.00 15.00 C ATOM 194 O THR A 445 3.447 -4.390 1.850 1.00 15.00 O ATOM 195 CB THR A 445 1.138 -6.433 2.698 1.00 15.00 C ATOM 196 OG1 THR A 445 0.920 -7.838 2.894 1.00 15.00 O ATOM 197 CG2 THR A 445 -0.203 -5.725 2.638 1.00 15.00 C ATOM 0 H THR A 445 3.642 -7.093 2.231 1.00 15.00 H new ATOM 0 HA THR A 445 1.306 -6.437 0.553 1.00 15.00 H new ATOM 0 HB THR A 445 1.712 -6.024 3.530 1.00 15.00 H new ATOM 0 HG1 THR A 445 0.408 -7.978 3.718 1.00 15.00 H new ATOM 0 HG21 THR A 445 -0.750 -5.904 3.564 1.00 15.00 H new ATOM 0 HG22 THR A 445 -0.044 -4.654 2.511 1.00 15.00 H new ATOM 0 HG23 THR A 445 -0.779 -6.108 1.796 1.00 15.00 H new ATOM 205 N TYR A 446 1.604 -3.917 0.653 1.00 15.00 N ATOM 206 CA TYR A 446 1.971 -2.526 0.456 1.00 15.00 C ATOM 207 C TYR A 446 0.729 -1.660 0.466 1.00 15.00 C ATOM 208 O TYR A 446 -0.290 -2.026 -0.115 1.00 15.00 O ATOM 209 CB TYR A 446 2.750 -2.345 -0.856 1.00 15.00 C ATOM 210 CG TYR A 446 2.132 -3.005 -2.078 1.00 15.00 C ATOM 211 CD1 TYR A 446 2.451 -4.316 -2.420 1.00 15.00 C ATOM 212 CD2 TYR A 446 1.255 -2.313 -2.902 1.00 15.00 C ATOM 213 CE1 TYR A 446 1.908 -4.917 -3.541 1.00 15.00 C ATOM 214 CE2 TYR A 446 0.713 -2.904 -4.024 1.00 15.00 C ATOM 215 CZ TYR A 446 1.038 -4.205 -4.339 1.00 15.00 C ATOM 216 OH TYR A 446 0.489 -4.795 -5.459 1.00 15.00 O ATOM 0 H TYR A 446 0.709 -4.182 0.241 1.00 15.00 H new ATOM 0 HA TYR A 446 2.622 -2.218 1.274 1.00 15.00 H new ATOM 0 HB2 TYR A 446 2.853 -1.278 -1.053 1.00 15.00 H new ATOM 0 HB3 TYR A 446 3.756 -2.742 -0.719 1.00 15.00 H new ATOM 0 HD1 TYR A 446 3.135 -4.874 -1.798 1.00 15.00 H new ATOM 0 HD2 TYR A 446 0.992 -1.294 -2.660 1.00 15.00 H new ATOM 0 HE1 TYR A 446 2.164 -5.936 -3.789 1.00 15.00 H new ATOM 0 HE2 TYR A 446 0.035 -2.348 -4.654 1.00 15.00 H new ATOM 0 HH TYR A 446 0.403 -5.760 -5.312 1.00 15.00 H new ATOM 226 N TYR A 447 0.816 -0.508 1.103 1.00 15.00 N ATOM 227 CA TYR A 447 -0.337 0.358 1.227 1.00 15.00 C ATOM 228 C TYR A 447 -0.390 1.307 0.046 1.00 15.00 C ATOM 229 O TYR A 447 0.431 2.209 -0.080 1.00 15.00 O ATOM 230 CB TYR A 447 -0.296 1.153 2.536 1.00 15.00 C ATOM 231 CG TYR A 447 0.108 0.325 3.739 1.00 15.00 C ATOM 232 CD1 TYR A 447 -0.790 -0.540 4.354 1.00 15.00 C ATOM 233 CD2 TYR A 447 1.392 0.413 4.260 1.00 15.00 C ATOM 234 CE1 TYR A 447 -0.420 -1.287 5.459 1.00 15.00 C ATOM 235 CE2 TYR A 447 1.768 -0.332 5.360 1.00 15.00 C ATOM 236 CZ TYR A 447 0.861 -1.178 5.956 1.00 15.00 C ATOM 237 OH TYR A 447 1.235 -1.906 7.065 1.00 15.00 O ATOM 0 H TYR A 447 1.667 -0.153 1.539 1.00 15.00 H new ATOM 0 HA TYR A 447 -1.233 -0.263 1.239 1.00 15.00 H new ATOM 0 HB2 TYR A 447 0.403 1.982 2.425 1.00 15.00 H new ATOM 0 HB3 TYR A 447 -1.279 1.587 2.718 1.00 15.00 H new ATOM 0 HD1 TYR A 447 -1.793 -0.631 3.963 1.00 15.00 H new ATOM 0 HD2 TYR A 447 2.109 1.075 3.797 1.00 15.00 H new ATOM 0 HE1 TYR A 447 -1.130 -1.951 5.929 1.00 15.00 H new ATOM 0 HE2 TYR A 447 2.771 -0.251 5.752 1.00 15.00 H new ATOM 0 HH TYR A 447 2.075 -2.375 6.880 1.00 15.00 H new ATOM 247 N TYR A 448 -1.348 1.091 -0.827 1.00 15.00 N ATOM 248 CA TYR A 448 -1.491 1.927 -1.996 1.00 15.00 C ATOM 249 C TYR A 448 -2.394 3.104 -1.666 1.00 15.00 C ATOM 250 O TYR A 448 -3.540 2.934 -1.249 1.00 15.00 O ATOM 251 CB TYR A 448 -2.069 1.121 -3.162 1.00 15.00 C ATOM 252 CG TYR A 448 -1.919 1.801 -4.506 1.00 15.00 C ATOM 253 CD1 TYR A 448 -2.873 2.703 -4.966 1.00 15.00 C ATOM 254 CD2 TYR A 448 -0.820 1.541 -5.313 1.00 15.00 C ATOM 255 CE1 TYR A 448 -2.732 3.327 -6.191 1.00 15.00 C ATOM 256 CE2 TYR A 448 -0.673 2.160 -6.538 1.00 15.00 C ATOM 257 CZ TYR A 448 -1.630 3.053 -6.973 1.00 15.00 C ATOM 258 OH TYR A 448 -1.483 3.669 -8.195 1.00 15.00 O ATOM 0 H TYR A 448 -2.039 0.344 -0.749 1.00 15.00 H new ATOM 0 HA TYR A 448 -0.511 2.299 -2.294 1.00 15.00 H new ATOM 0 HB2 TYR A 448 -1.577 0.149 -3.200 1.00 15.00 H new ATOM 0 HB3 TYR A 448 -3.127 0.935 -2.975 1.00 15.00 H new ATOM 0 HD1 TYR A 448 -3.738 2.919 -4.356 1.00 15.00 H new ATOM 0 HD2 TYR A 448 -0.068 0.843 -4.977 1.00 15.00 H new ATOM 0 HE1 TYR A 448 -3.481 4.025 -6.534 1.00 15.00 H new ATOM 0 HE2 TYR A 448 0.188 1.946 -7.154 1.00 15.00 H new ATOM 0 HH TYR A 448 -0.652 3.366 -8.616 1.00 15.00 H new ATOM 268 N ASN A 449 -1.846 4.295 -1.837 1.00 15.00 N ATOM 269 CA ASN A 449 -2.548 5.527 -1.536 1.00 15.00 C ATOM 270 C ASN A 449 -3.296 5.992 -2.766 1.00 15.00 C ATOM 271 O ASN A 449 -2.686 6.330 -3.780 1.00 15.00 O ATOM 272 CB ASN A 449 -1.567 6.628 -1.113 1.00 15.00 C ATOM 273 CG ASN A 449 -0.851 6.367 0.206 1.00 15.00 C ATOM 274 OD1 ASN A 449 -0.639 5.106 0.549 1.00 15.00 O flip ATOM 275 ND2 ASN A 449 -0.495 7.307 0.915 1.00 15.00 N flip ATOM 0 H ASN A 449 -0.899 4.433 -2.190 1.00 15.00 H new ATOM 0 HA ASN A 449 -3.240 5.334 -0.716 1.00 15.00 H new ATOM 0 HB2 ASN A 449 -0.821 6.753 -1.898 1.00 15.00 H new ATOM 0 HB3 ASN A 449 -2.110 7.570 -1.036 1.00 15.00 H new ATOM 0 HD21 ASN A 449 -0.675 8.266 0.619 1.00 15.00 H new ATOM 0 HD22 ASN A 449 -0.020 7.127 1.799 1.00 15.00 H new ATOM 282 N ASN A 450 -4.612 6.007 -2.679 1.00 15.00 N ATOM 283 CA ASN A 450 -5.448 6.411 -3.804 1.00 15.00 C ATOM 284 C ASN A 450 -5.438 7.927 -3.971 1.00 15.00 C ATOM 285 O ASN A 450 -5.761 8.450 -5.036 1.00 15.00 O ATOM 286 CB ASN A 450 -6.887 5.920 -3.613 1.00 15.00 C ATOM 287 CG ASN A 450 -7.582 6.575 -2.427 1.00 15.00 C ATOM 288 OD1 ASN A 450 -6.948 6.936 -1.435 1.00 15.00 O ATOM 289 ND2 ASN A 450 -8.890 6.733 -2.521 1.00 15.00 N ATOM 0 H ASN A 450 -5.131 5.744 -1.841 1.00 15.00 H new ATOM 0 HA ASN A 450 -5.036 5.957 -4.705 1.00 15.00 H new ATOM 0 HB2 ASN A 450 -7.458 6.121 -4.519 1.00 15.00 H new ATOM 0 HB3 ASN A 450 -6.882 4.839 -3.473 1.00 15.00 H new ATOM 0 HD21 ASN A 450 -9.408 7.166 -1.756 1.00 15.00 H new ATOM 0 HD22 ASN A 450 -9.382 6.422 -3.358 1.00 15.00 H new ATOM 296 N ARG A 451 -5.071 8.624 -2.903 1.00 15.00 N ATOM 297 CA ARG A 451 -5.093 10.078 -2.894 1.00 15.00 C ATOM 298 C ARG A 451 -3.812 10.662 -3.483 1.00 15.00 C ATOM 299 O ARG A 451 -3.805 11.787 -3.976 1.00 15.00 O ATOM 300 CB ARG A 451 -5.310 10.588 -1.466 1.00 15.00 C ATOM 301 CG ARG A 451 -5.482 12.096 -1.360 1.00 15.00 C ATOM 302 CD ARG A 451 -5.905 12.506 0.041 1.00 15.00 C ATOM 303 NE ARG A 451 -7.208 11.943 0.404 1.00 15.00 N ATOM 304 CZ ARG A 451 -7.421 11.183 1.480 1.00 15.00 C ATOM 305 NH1 ARG A 451 -6.415 10.879 2.295 1.00 15.00 N1+ ATOM 306 NH2 ARG A 451 -8.639 10.720 1.737 1.00 15.00 N ATOM 0 H ARG A 451 -4.754 8.203 -2.030 1.00 15.00 H new ATOM 0 HA ARG A 451 -5.921 10.408 -3.521 1.00 15.00 H new ATOM 0 HB2 ARG A 451 -6.193 10.103 -1.050 1.00 15.00 H new ATOM 0 HB3 ARG A 451 -4.461 10.287 -0.852 1.00 15.00 H new ATOM 0 HG2 ARG A 451 -4.546 12.590 -1.619 1.00 15.00 H new ATOM 0 HG3 ARG A 451 -6.229 12.431 -2.080 1.00 15.00 H new ATOM 0 HD2 ARG A 451 -5.154 12.176 0.758 1.00 15.00 H new ATOM 0 HD3 ARG A 451 -5.949 13.593 0.104 1.00 15.00 H new ATOM 0 HE ARG A 451 -8.002 12.145 -0.204 1.00 15.00 H new ATOM 0 HH11 ARG A 451 -5.477 11.227 2.099 1.00 15.00 H new ATOM 0 HH12 ARG A 451 -6.582 10.298 3.116 1.00 15.00 H new ATOM 0 HH21 ARG A 451 -9.413 10.945 1.112 1.00 15.00 H new ATOM 0 HH22 ARG A 451 -8.801 10.139 2.560 1.00 15.00 H new ATOM 320 N THR A 452 -2.724 9.909 -3.410 1.00 15.00 N ATOM 321 CA THR A 452 -1.448 10.378 -3.940 1.00 15.00 C ATOM 322 C THR A 452 -0.909 9.462 -5.036 1.00 15.00 C ATOM 323 O THR A 452 0.140 9.742 -5.622 1.00 15.00 O ATOM 324 CB THR A 452 -0.396 10.525 -2.824 1.00 15.00 C ATOM 325 OG1 THR A 452 -0.407 9.366 -1.987 1.00 15.00 O ATOM 326 CG2 THR A 452 -0.661 11.768 -1.986 1.00 15.00 C ATOM 0 H THR A 452 -2.696 8.978 -2.993 1.00 15.00 H new ATOM 0 HA THR A 452 -1.639 11.357 -4.378 1.00 15.00 H new ATOM 0 HB THR A 452 0.584 10.627 -3.290 1.00 15.00 H new ATOM 0 HG1 THR A 452 0.439 9.309 -1.496 1.00 15.00 H new ATOM 0 HG21 THR A 452 0.095 11.849 -1.205 1.00 15.00 H new ATOM 0 HG22 THR A 452 -0.621 12.652 -2.623 1.00 15.00 H new ATOM 0 HG23 THR A 452 -1.648 11.695 -1.529 1.00 15.00 H new ATOM 334 N ALA A 453 -1.630 8.369 -5.302 1.00 15.00 N ATOM 335 CA ALA A 453 -1.260 7.416 -6.352 1.00 15.00 C ATOM 336 C ALA A 453 0.123 6.813 -6.099 1.00 15.00 C ATOM 337 O ALA A 453 0.877 6.549 -7.034 1.00 15.00 O ATOM 338 CB ALA A 453 -1.308 8.085 -7.721 1.00 15.00 C ATOM 0 H ALA A 453 -2.482 8.121 -4.799 1.00 15.00 H new ATOM 0 HA ALA A 453 -1.986 6.603 -6.333 1.00 15.00 H new ATOM 0 HB1 ALA A 453 -1.030 7.363 -8.489 1.00 15.00 H new ATOM 0 HB2 ALA A 453 -2.317 8.449 -7.913 1.00 15.00 H new ATOM 0 HB3 ALA A 453 -0.611 8.922 -7.741 1.00 15.00 H new ATOM 344 N GLU A 454 0.435 6.567 -4.836 1.00 15.00 N ATOM 345 CA GLU A 454 1.747 6.047 -4.465 1.00 15.00 C ATOM 346 C GLU A 454 1.616 4.686 -3.793 1.00 15.00 C ATOM 347 O GLU A 454 0.611 4.399 -3.150 1.00 15.00 O ATOM 348 CB GLU A 454 2.459 7.013 -3.513 1.00 15.00 C ATOM 349 CG GLU A 454 1.820 7.093 -2.136 1.00 15.00 C ATOM 350 CD GLU A 454 2.594 7.967 -1.174 1.00 15.00 C ATOM 351 OE1 GLU A 454 3.541 7.462 -0.527 1.00 15.00 O ATOM 352 OE2 GLU A 454 2.259 9.166 -1.061 1.00 15.00 O1- ATOM 0 H GLU A 454 -0.198 6.718 -4.051 1.00 15.00 H new ATOM 0 HA GLU A 454 2.334 5.941 -5.377 1.00 15.00 H new ATOM 0 HB2 GLU A 454 3.498 6.703 -3.404 1.00 15.00 H new ATOM 0 HB3 GLU A 454 2.468 8.008 -3.958 1.00 15.00 H new ATOM 0 HG2 GLU A 454 0.806 7.480 -2.234 1.00 15.00 H new ATOM 0 HG3 GLU A 454 1.739 6.089 -1.721 1.00 15.00 H new ATOM 359 N SER A 455 2.625 3.848 -3.943 1.00 15.00 N ATOM 360 CA SER A 455 2.683 2.613 -3.187 1.00 15.00 C ATOM 361 C SER A 455 3.615 2.805 -1.995 1.00 15.00 C ATOM 362 O SER A 455 4.833 2.885 -2.152 1.00 15.00 O ATOM 363 CB SER A 455 3.157 1.455 -4.063 1.00 15.00 C ATOM 364 OG SER A 455 2.436 1.422 -5.285 1.00 15.00 O ATOM 0 H SER A 455 3.410 3.999 -4.577 1.00 15.00 H new ATOM 0 HA SER A 455 1.683 2.364 -2.831 1.00 15.00 H new ATOM 0 HB2 SER A 455 4.223 1.559 -4.267 1.00 15.00 H new ATOM 0 HB3 SER A 455 3.025 0.513 -3.531 1.00 15.00 H new ATOM 0 HG SER A 455 1.515 1.720 -5.130 1.00 15.00 H new ATOM 370 N THR A 456 3.029 2.924 -0.817 1.00 15.00 N ATOM 371 CA THR A 456 3.776 3.208 0.393 1.00 15.00 C ATOM 372 C THR A 456 4.224 1.912 1.068 1.00 15.00 C ATOM 373 O THR A 456 3.401 1.096 1.492 1.00 15.00 O ATOM 374 CB THR A 456 2.917 4.038 1.369 1.00 15.00 C ATOM 375 OG1 THR A 456 2.303 5.127 0.668 1.00 15.00 O ATOM 376 CG2 THR A 456 3.755 4.585 2.512 1.00 15.00 C ATOM 0 H THR A 456 2.024 2.827 -0.673 1.00 15.00 H new ATOM 0 HA THR A 456 4.661 3.783 0.120 1.00 15.00 H new ATOM 0 HB THR A 456 2.151 3.383 1.785 1.00 15.00 H new ATOM 0 HG1 THR A 456 1.329 5.021 0.688 1.00 15.00 H new ATOM 0 HG21 THR A 456 3.121 5.165 3.183 1.00 15.00 H new ATOM 0 HG22 THR A 456 4.204 3.758 3.062 1.00 15.00 H new ATOM 0 HG23 THR A 456 4.542 5.225 2.112 1.00 15.00 H new ATOM 384 N TRP A 457 5.535 1.721 1.134 1.00 15.00 N ATOM 385 CA TRP A 457 6.111 0.543 1.769 1.00 15.00 C ATOM 386 C TRP A 457 6.574 0.884 3.175 1.00 15.00 C ATOM 387 O TRP A 457 7.068 0.032 3.916 1.00 15.00 O ATOM 388 CB TRP A 457 7.272 0.012 0.924 1.00 15.00 C ATOM 389 CG TRP A 457 6.841 -0.343 -0.465 1.00 15.00 C ATOM 390 CD1 TRP A 457 6.703 0.510 -1.520 1.00 15.00 C ATOM 391 CD2 TRP A 457 6.476 -1.638 -0.946 1.00 15.00 C ATOM 392 NE1 TRP A 457 6.257 -0.172 -2.622 1.00 15.00 N ATOM 393 CE2 TRP A 457 6.116 -1.493 -2.299 1.00 15.00 C ATOM 394 CE3 TRP A 457 6.419 -2.905 -0.364 1.00 15.00 C ATOM 395 CZ2 TRP A 457 5.699 -2.566 -3.076 1.00 15.00 C ATOM 396 CZ3 TRP A 457 6.008 -3.971 -1.138 1.00 15.00 C ATOM 397 CH2 TRP A 457 5.652 -3.796 -2.482 1.00 15.00 C ATOM 0 H TRP A 457 6.223 2.371 0.753 1.00 15.00 H new ATOM 0 HA TRP A 457 5.352 -0.237 1.840 1.00 15.00 H new ATOM 0 HB2 TRP A 457 8.060 0.764 0.878 1.00 15.00 H new ATOM 0 HB3 TRP A 457 7.699 -0.867 1.407 1.00 15.00 H new ATOM 0 HD1 TRP A 457 6.914 1.569 -1.491 1.00 15.00 H new ATOM 0 HE1 TRP A 457 6.062 0.239 -3.535 1.00 15.00 H new ATOM 0 HE3 TRP A 457 6.691 -3.048 0.671 1.00 15.00 H new ATOM 0 HZ2 TRP A 457 5.422 -2.433 -4.111 1.00 15.00 H new ATOM 0 HZ3 TRP A 457 5.960 -4.957 -0.700 1.00 15.00 H new ATOM 0 HH2 TRP A 457 5.334 -4.651 -3.060 1.00 15.00 H new ATOM 408 N GLU A 458 6.414 2.149 3.518 1.00 15.00 N ATOM 409 CA GLU A 458 6.684 2.629 4.857 1.00 15.00 C ATOM 410 C GLU A 458 5.480 2.325 5.736 1.00 15.00 C ATOM 411 O GLU A 458 4.370 2.770 5.440 1.00 15.00 O ATOM 412 CB GLU A 458 6.934 4.138 4.829 1.00 15.00 C ATOM 413 CG GLU A 458 7.816 4.590 3.675 1.00 15.00 C ATOM 414 CD GLU A 458 9.198 3.976 3.710 1.00 15.00 C ATOM 415 OE1 GLU A 458 10.035 4.447 4.507 1.00 15.00 O ATOM 416 OE2 GLU A 458 9.458 3.035 2.933 1.00 15.00 O1- ATOM 0 H GLU A 458 6.093 2.872 2.874 1.00 15.00 H new ATOM 0 HA GLU A 458 7.570 2.134 5.254 1.00 15.00 H new ATOM 0 HB2 GLU A 458 5.976 4.655 4.767 1.00 15.00 H new ATOM 0 HB3 GLU A 458 7.398 4.438 5.769 1.00 15.00 H new ATOM 0 HG2 GLU A 458 7.333 4.330 2.733 1.00 15.00 H new ATOM 0 HG3 GLU A 458 7.906 5.676 3.698 1.00 15.00 H new ATOM 423 N LYS A 459 5.685 1.554 6.790 1.00 15.00 N ATOM 424 CA LYS A 459 4.587 1.156 7.654 1.00 15.00 C ATOM 425 C LYS A 459 4.206 2.289 8.603 1.00 15.00 C ATOM 426 O LYS A 459 5.013 2.721 9.426 1.00 15.00 O ATOM 427 CB LYS A 459 4.958 -0.113 8.437 1.00 15.00 C ATOM 428 CG LYS A 459 3.773 -0.806 9.104 1.00 15.00 C ATOM 429 CD LYS A 459 3.385 -0.152 10.423 1.00 15.00 C ATOM 430 CE LYS A 459 2.044 -0.663 10.924 1.00 15.00 C ATOM 431 NZ LYS A 459 0.935 -0.293 10.005 1.00 15.00 N1+ ATOM 0 H LYS A 459 6.598 1.192 7.067 1.00 15.00 H new ATOM 0 HA LYS A 459 3.720 0.935 7.032 1.00 15.00 H new ATOM 0 HB2 LYS A 459 5.441 -0.816 7.759 1.00 15.00 H new ATOM 0 HB3 LYS A 459 5.690 0.147 9.202 1.00 15.00 H new ATOM 0 HG2 LYS A 459 2.918 -0.789 8.428 1.00 15.00 H new ATOM 0 HG3 LYS A 459 4.020 -1.853 9.280 1.00 15.00 H new ATOM 0 HD2 LYS A 459 4.154 -0.352 11.169 1.00 15.00 H new ATOM 0 HD3 LYS A 459 3.339 0.929 10.295 1.00 15.00 H new ATOM 0 HE2 LYS A 459 2.084 -1.747 11.028 1.00 15.00 H new ATOM 0 HE3 LYS A 459 1.847 -0.255 11.915 1.00 15.00 H new ATOM 0 HZ1 LYS A 459 0.030 -0.346 10.514 1.00 15.00 H new ATOM 0 HZ2 LYS A 459 1.081 0.676 9.658 1.00 15.00 H new ATOM 0 HZ3 LYS A 459 0.918 -0.950 9.199 1.00 15.00 H new ATOM 445 N PRO A 460 2.969 2.792 8.480 1.00 15.00 N ATOM 446 CA PRO A 460 2.422 3.784 9.392 1.00 15.00 C ATOM 447 C PRO A 460 1.802 3.126 10.622 1.00 15.00 C ATOM 448 O PRO A 460 2.329 3.327 11.733 1.00 15.00 O ATOM 449 CB PRO A 460 1.359 4.485 8.546 1.00 15.00 C ATOM 450 CG PRO A 460 0.900 3.459 7.561 1.00 15.00 C ATOM 451 CD PRO A 460 2.009 2.441 7.420 1.00 15.00 C ATOM 0 HA PRO A 460 3.178 4.466 9.782 1.00 15.00 H new ATOM 0 HB2 PRO A 460 0.532 4.835 9.164 1.00 15.00 H new ATOM 0 HB3 PRO A 460 1.771 5.359 8.041 1.00 15.00 H new ATOM 0 HG2 PRO A 460 -0.018 2.982 7.903 1.00 15.00 H new ATOM 0 HG3 PRO A 460 0.679 3.922 6.599 1.00 15.00 H new ATOM 0 HD2 PRO A 460 1.634 1.425 7.545 1.00 15.00 H new ATOM 0 HD3 PRO A 460 2.471 2.491 6.434 1.00 15.00 H new TER 459 PRO A 460