USER MOD reduce.3.24.130724 H: found=0, std=0, add=216, rem=0, adj=13 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 447 TYR OH : rot -120:sc= 1.03 USER MOD Set 1.2: A 459 LYS NZ :NH3+ -177:sc= 1.64 (180deg=0.517) USER MOD Set 2.1: A 449 ASN : amide:sc= -2.81 K(o=-2.8,f=-11!) USER MOD Set 2.2: A 452 THR OG1 : rot 180:sc= 0 USER MOD Single : A 433 SER OG : rot -21:sc= 0.351 USER MOD Single : A 436 THR OG1 : rot 180:sc= 0 USER MOD Single : A 439 LYS NZ :NH3+ -158:sc= -1.57 (180deg=-2.63!) USER MOD Single : A 440 THR OG1 : rot -56:sc= 0.24 USER MOD Single : A 444 LYS NZ :NH3+ -139:sc= -0.458 (180deg=-2.26!) USER MOD Single : A 445 THR OG1 : rot 133:sc= -1.3 USER MOD Single : A 446 TYR OH : rot 180:sc= 0 USER MOD Single : A 448 TYR OH : rot 180:sc= 0 USER MOD Single : A 450 ASN : amide:sc= -1.2 K(o=-1.2,f=-0.19) USER MOD Single : A 455 SER OG : rot 46:sc= 0.0868 USER MOD Single : A 456 THR OG1 : rot -15:sc= 0.862 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 433 -11.584 2.989 1.593 1.00 15.00 N ATOM 2 CA SER A 433 -10.320 2.756 2.326 1.00 15.00 C ATOM 3 C SER A 433 -9.206 3.638 1.773 1.00 15.00 C ATOM 4 O SER A 433 -8.898 3.604 0.580 1.00 15.00 O ATOM 5 CB SER A 433 -9.936 1.275 2.243 1.00 15.00 C ATOM 6 OG SER A 433 -10.146 0.759 0.938 1.00 15.00 O ATOM 0 HA SER A 433 -10.466 3.021 3.373 1.00 15.00 H new ATOM 0 HB2 SER A 433 -8.889 1.153 2.520 1.00 15.00 H new ATOM 0 HB3 SER A 433 -10.525 0.704 2.961 1.00 15.00 H new ATOM 0 HG SER A 433 -10.791 1.323 0.463 1.00 15.00 H new ATOM 12 N GLU A 434 -8.602 4.431 2.650 1.00 15.00 N ATOM 13 CA GLU A 434 -7.585 5.394 2.247 1.00 15.00 C ATOM 14 C GLU A 434 -6.234 4.723 2.029 1.00 15.00 C ATOM 15 O GLU A 434 -5.501 5.074 1.106 1.00 15.00 O ATOM 16 CB GLU A 434 -7.456 6.509 3.294 1.00 15.00 C ATOM 17 CG GLU A 434 -8.572 7.547 3.246 1.00 15.00 C ATOM 18 CD GLU A 434 -9.956 6.934 3.187 1.00 15.00 C ATOM 19 OE1 GLU A 434 -10.376 6.294 4.170 1.00 15.00 O ATOM 20 OE2 GLU A 434 -10.625 7.082 2.145 1.00 15.00 O1- ATOM 0 H GLU A 434 -8.801 4.425 3.650 1.00 15.00 H new ATOM 0 HA GLU A 434 -7.902 5.829 1.299 1.00 15.00 H new ATOM 0 HB2 GLU A 434 -7.437 6.059 4.287 1.00 15.00 H new ATOM 0 HB3 GLU A 434 -6.500 7.014 3.154 1.00 15.00 H new ATOM 0 HG2 GLU A 434 -8.502 8.187 4.126 1.00 15.00 H new ATOM 0 HG3 GLU A 434 -8.427 8.186 2.375 1.00 15.00 H new ATOM 27 N TRP A 435 -5.903 3.764 2.879 1.00 15.00 N ATOM 28 CA TRP A 435 -4.627 3.074 2.779 1.00 15.00 C ATOM 29 C TRP A 435 -4.857 1.591 2.540 1.00 15.00 C ATOM 30 O TRP A 435 -5.243 0.860 3.454 1.00 15.00 O ATOM 31 CB TRP A 435 -3.791 3.272 4.052 1.00 15.00 C ATOM 32 CG TRP A 435 -3.755 4.696 4.524 1.00 15.00 C ATOM 33 CD1 TRP A 435 -4.266 5.181 5.690 1.00 15.00 C ATOM 34 CD2 TRP A 435 -3.198 5.820 3.831 1.00 15.00 C ATOM 35 NE1 TRP A 435 -4.061 6.536 5.768 1.00 15.00 N ATOM 36 CE2 TRP A 435 -3.411 6.955 4.635 1.00 15.00 C ATOM 37 CE3 TRP A 435 -2.541 5.979 2.610 1.00 15.00 C ATOM 38 CZ2 TRP A 435 -2.994 8.231 4.253 1.00 15.00 C ATOM 39 CZ3 TRP A 435 -2.128 7.243 2.233 1.00 15.00 C ATOM 40 CH2 TRP A 435 -2.358 8.353 3.048 1.00 15.00 C ATOM 0 H TRP A 435 -6.498 3.446 3.644 1.00 15.00 H new ATOM 0 HA TRP A 435 -4.077 3.497 1.938 1.00 15.00 H new ATOM 0 HB2 TRP A 435 -4.196 2.644 4.845 1.00 15.00 H new ATOM 0 HB3 TRP A 435 -2.772 2.933 3.865 1.00 15.00 H new ATOM 0 HD1 TRP A 435 -4.761 4.586 6.443 1.00 15.00 H new ATOM 0 HE1 TRP A 435 -4.346 7.135 6.543 1.00 15.00 H new ATOM 0 HE3 TRP A 435 -2.358 5.128 1.970 1.00 15.00 H new ATOM 0 HZ2 TRP A 435 -3.167 9.090 4.885 1.00 15.00 H new ATOM 0 HZ3 TRP A 435 -1.618 7.374 1.290 1.00 15.00 H new ATOM 0 HH2 TRP A 435 -2.027 9.328 2.721 1.00 15.00 H new ATOM 51 N THR A 436 -4.670 1.155 1.308 1.00 15.00 N ATOM 52 CA THR A 436 -4.821 -0.248 0.988 1.00 15.00 C ATOM 53 C THR A 436 -3.485 -0.952 1.048 1.00 15.00 C ATOM 54 O THR A 436 -2.624 -0.724 0.202 1.00 15.00 O ATOM 55 CB THR A 436 -5.425 -0.459 -0.411 1.00 15.00 C ATOM 56 OG1 THR A 436 -6.750 0.090 -0.457 1.00 15.00 O ATOM 57 CG2 THR A 436 -5.456 -1.946 -0.776 1.00 15.00 C ATOM 0 H THR A 436 -4.415 1.749 0.519 1.00 15.00 H new ATOM 0 HA THR A 436 -5.502 -0.667 1.729 1.00 15.00 H new ATOM 0 HB THR A 436 -4.797 0.055 -1.139 1.00 15.00 H new ATOM 0 HG1 THR A 436 -7.129 -0.045 -1.350 1.00 15.00 H new ATOM 0 HG21 THR A 436 -5.887 -2.068 -1.770 1.00 15.00 H new ATOM 0 HG22 THR A 436 -4.441 -2.343 -0.770 1.00 15.00 H new ATOM 0 HG23 THR A 436 -6.062 -2.487 -0.049 1.00 15.00 H new ATOM 65 N GLU A 437 -3.308 -1.799 2.043 1.00 15.00 N ATOM 66 CA GLU A 437 -2.144 -2.650 2.083 1.00 15.00 C ATOM 67 C GLU A 437 -2.463 -3.946 1.358 1.00 15.00 C ATOM 68 O GLU A 437 -3.216 -4.792 1.843 1.00 15.00 O ATOM 69 CB GLU A 437 -1.660 -2.885 3.518 1.00 15.00 C ATOM 70 CG GLU A 437 -2.755 -3.198 4.524 1.00 15.00 C ATOM 71 CD GLU A 437 -2.256 -3.088 5.952 1.00 15.00 C ATOM 72 OE1 GLU A 437 -1.661 -4.062 6.462 1.00 15.00 O ATOM 73 OE2 GLU A 437 -2.439 -2.014 6.567 1.00 15.00 O1- ATOM 0 H GLU A 437 -3.951 -1.913 2.826 1.00 15.00 H new ATOM 0 HA GLU A 437 -1.316 -2.158 1.573 1.00 15.00 H new ATOM 0 HB2 GLU A 437 -0.946 -3.708 3.514 1.00 15.00 H new ATOM 0 HB3 GLU A 437 -1.122 -1.998 3.854 1.00 15.00 H new ATOM 0 HG2 GLU A 437 -3.590 -2.513 4.377 1.00 15.00 H new ATOM 0 HG3 GLU A 437 -3.134 -4.205 4.348 1.00 15.00 H new ATOM 80 N ARG A 438 -1.917 -4.054 0.163 1.00 15.00 N ATOM 81 CA ARG A 438 -2.262 -5.117 -0.754 1.00 15.00 C ATOM 82 C ARG A 438 -1.357 -6.312 -0.546 1.00 15.00 C ATOM 83 O ARG A 438 -0.148 -6.234 -0.759 1.00 15.00 O ATOM 84 CB ARG A 438 -2.185 -4.611 -2.201 1.00 15.00 C ATOM 85 CG ARG A 438 -3.516 -4.071 -2.710 1.00 15.00 C ATOM 86 CD ARG A 438 -3.376 -3.419 -4.072 1.00 15.00 C ATOM 87 NE ARG A 438 -4.669 -3.107 -4.674 1.00 15.00 N ATOM 88 CZ ARG A 438 -4.876 -3.016 -5.988 1.00 15.00 C ATOM 89 NH1 ARG A 438 -3.885 -3.252 -6.845 1.00 15.00 N1+ ATOM 90 NH2 ARG A 438 -6.079 -2.694 -6.438 1.00 15.00 N ATOM 0 H ARG A 438 -1.219 -3.404 -0.199 1.00 15.00 H new ATOM 0 HA ARG A 438 -3.286 -5.435 -0.557 1.00 15.00 H new ATOM 0 HB2 ARG A 438 -1.431 -3.827 -2.267 1.00 15.00 H new ATOM 0 HB3 ARG A 438 -1.857 -5.424 -2.848 1.00 15.00 H new ATOM 0 HG2 ARG A 438 -4.239 -4.884 -2.769 1.00 15.00 H new ATOM 0 HG3 ARG A 438 -3.910 -3.345 -1.998 1.00 15.00 H new ATOM 0 HD2 ARG A 438 -2.793 -2.503 -3.975 1.00 15.00 H new ATOM 0 HD3 ARG A 438 -2.820 -4.083 -4.734 1.00 15.00 H new ATOM 0 HE ARG A 438 -5.462 -2.949 -4.052 1.00 15.00 H new ATOM 0 HH11 ARG A 438 -2.960 -3.504 -6.498 1.00 15.00 H new ATOM 0 HH12 ARG A 438 -4.051 -3.180 -7.849 1.00 15.00 H new ATOM 0 HH21 ARG A 438 -6.839 -2.518 -5.781 1.00 15.00 H new ATOM 0 HH22 ARG A 438 -6.246 -2.622 -7.442 1.00 15.00 H new ATOM 104 N LYS A 439 -1.956 -7.420 -0.139 1.00 15.00 N ATOM 105 CA LYS A 439 -1.203 -8.611 0.192 1.00 15.00 C ATOM 106 C LYS A 439 -1.034 -9.473 -1.046 1.00 15.00 C ATOM 107 O LYS A 439 -1.973 -10.130 -1.494 1.00 15.00 O ATOM 108 CB LYS A 439 -1.906 -9.412 1.291 1.00 15.00 C ATOM 109 CG LYS A 439 -2.198 -8.611 2.552 1.00 15.00 C ATOM 110 CD LYS A 439 -2.974 -9.430 3.580 1.00 15.00 C ATOM 111 CE LYS A 439 -2.073 -10.330 4.427 1.00 15.00 C ATOM 112 NZ LYS A 439 -1.305 -11.314 3.613 1.00 15.00 N1+ ATOM 0 H LYS A 439 -2.966 -7.515 -0.031 1.00 15.00 H new ATOM 0 HA LYS A 439 -0.223 -8.308 0.560 1.00 15.00 H new ATOM 0 HB2 LYS A 439 -2.844 -9.804 0.897 1.00 15.00 H new ATOM 0 HB3 LYS A 439 -1.287 -10.270 1.553 1.00 15.00 H new ATOM 0 HG2 LYS A 439 -1.260 -8.271 2.992 1.00 15.00 H new ATOM 0 HG3 LYS A 439 -2.769 -7.720 2.292 1.00 15.00 H new ATOM 0 HD2 LYS A 439 -3.523 -8.754 4.235 1.00 15.00 H new ATOM 0 HD3 LYS A 439 -3.712 -10.045 3.065 1.00 15.00 H new ATOM 0 HE2 LYS A 439 -1.376 -9.710 4.991 1.00 15.00 H new ATOM 0 HE3 LYS A 439 -2.683 -10.866 5.154 1.00 15.00 H new ATOM 0 HZ1 LYS A 439 -1.017 -12.112 4.214 1.00 15.00 H new ATOM 0 HZ2 LYS A 439 -1.902 -11.663 2.836 1.00 15.00 H new ATOM 0 HZ3 LYS A 439 -0.459 -10.854 3.220 1.00 15.00 H new ATOM 126 N THR A 440 0.148 -9.415 -1.627 1.00 15.00 N ATOM 127 CA THR A 440 0.475 -10.254 -2.770 1.00 15.00 C ATOM 128 C THR A 440 1.079 -11.582 -2.310 1.00 15.00 C ATOM 129 O THR A 440 1.753 -11.643 -1.268 1.00 15.00 O ATOM 130 CB THR A 440 1.461 -9.550 -3.720 1.00 15.00 C ATOM 131 OG1 THR A 440 2.691 -9.286 -3.039 1.00 15.00 O ATOM 132 CG2 THR A 440 0.887 -8.246 -4.242 1.00 15.00 C ATOM 0 H THR A 440 0.901 -8.796 -1.328 1.00 15.00 H new ATOM 0 HA THR A 440 -0.454 -10.444 -3.308 1.00 15.00 H new ATOM 0 HB THR A 440 1.641 -10.213 -4.566 1.00 15.00 H new ATOM 0 HG1 THR A 440 2.511 -8.761 -2.231 1.00 15.00 H new ATOM 0 HG21 THR A 440 1.607 -7.773 -4.910 1.00 15.00 H new ATOM 0 HG22 THR A 440 -0.036 -8.447 -4.787 1.00 15.00 H new ATOM 0 HG23 THR A 440 0.677 -7.580 -3.405 1.00 15.00 H new ATOM 140 N ALA A 441 0.851 -12.628 -3.103 1.00 15.00 N ATOM 141 CA ALA A 441 1.218 -13.996 -2.741 1.00 15.00 C ATOM 142 C ALA A 441 2.720 -14.170 -2.538 1.00 15.00 C ATOM 143 O ALA A 441 3.156 -15.128 -1.893 1.00 15.00 O ATOM 144 CB ALA A 441 0.718 -14.966 -3.797 1.00 15.00 C ATOM 0 H ALA A 441 0.405 -12.550 -4.017 1.00 15.00 H new ATOM 0 HA ALA A 441 0.741 -14.212 -1.785 1.00 15.00 H new ATOM 0 HB1 ALA A 441 0.996 -15.982 -3.518 1.00 15.00 H new ATOM 0 HB2 ALA A 441 -0.367 -14.895 -3.872 1.00 15.00 H new ATOM 0 HB3 ALA A 441 1.165 -14.718 -4.760 1.00 15.00 H new ATOM 150 N ASP A 442 3.511 -13.250 -3.083 1.00 15.00 N ATOM 151 CA ASP A 442 4.962 -13.274 -2.891 1.00 15.00 C ATOM 152 C ASP A 442 5.317 -13.087 -1.416 1.00 15.00 C ATOM 153 O ASP A 442 6.450 -13.323 -0.994 1.00 15.00 O ATOM 154 CB ASP A 442 5.635 -12.183 -3.732 1.00 15.00 C ATOM 155 CG ASP A 442 7.149 -12.232 -3.653 1.00 15.00 C ATOM 156 OD1 ASP A 442 7.758 -13.049 -4.370 1.00 15.00 O1- ATOM 157 OD2 ASP A 442 7.741 -11.454 -2.875 1.00 15.00 O ATOM 0 H ASP A 442 3.175 -12.479 -3.660 1.00 15.00 H new ATOM 0 HA ASP A 442 5.328 -14.247 -3.217 1.00 15.00 H new ATOM 0 HB2 ASP A 442 5.326 -12.290 -4.772 1.00 15.00 H new ATOM 0 HB3 ASP A 442 5.289 -11.206 -3.395 1.00 15.00 H new ATOM 162 N GLY A 443 4.330 -12.676 -0.635 1.00 15.00 N ATOM 163 CA GLY A 443 4.541 -12.430 0.771 1.00 15.00 C ATOM 164 C GLY A 443 4.954 -11.002 1.026 1.00 15.00 C ATOM 165 O GLY A 443 5.746 -10.724 1.925 1.00 15.00 O ATOM 0 H GLY A 443 3.377 -12.508 -0.957 1.00 15.00 H new ATOM 0 HA2 GLY A 443 3.626 -12.649 1.321 1.00 15.00 H new ATOM 0 HA3 GLY A 443 5.309 -13.105 1.148 1.00 15.00 H new ATOM 169 N LYS A 444 4.415 -10.091 0.229 1.00 15.00 N ATOM 170 CA LYS A 444 4.717 -8.674 0.387 1.00 15.00 C ATOM 171 C LYS A 444 3.444 -7.850 0.263 1.00 15.00 C ATOM 172 O LYS A 444 2.624 -8.078 -0.631 1.00 15.00 O ATOM 173 CB LYS A 444 5.763 -8.206 -0.642 1.00 15.00 C ATOM 174 CG LYS A 444 5.312 -8.316 -2.090 1.00 15.00 C ATOM 175 CD LYS A 444 6.263 -7.619 -3.057 1.00 15.00 C ATOM 176 CE LYS A 444 7.476 -8.472 -3.402 1.00 15.00 C ATOM 177 NZ LYS A 444 8.434 -8.601 -2.272 1.00 15.00 N1+ ATOM 0 H LYS A 444 3.769 -10.305 -0.531 1.00 15.00 H new ATOM 0 HA LYS A 444 5.140 -8.527 1.381 1.00 15.00 H new ATOM 0 HB2 LYS A 444 6.022 -7.168 -0.433 1.00 15.00 H new ATOM 0 HB3 LYS A 444 6.672 -8.794 -0.511 1.00 15.00 H new ATOM 0 HG2 LYS A 444 5.231 -9.368 -2.362 1.00 15.00 H new ATOM 0 HG3 LYS A 444 4.317 -7.883 -2.190 1.00 15.00 H new ATOM 0 HD2 LYS A 444 5.726 -7.370 -3.972 1.00 15.00 H new ATOM 0 HD3 LYS A 444 6.597 -6.679 -2.618 1.00 15.00 H new ATOM 0 HE2 LYS A 444 7.142 -9.465 -3.703 1.00 15.00 H new ATOM 0 HE3 LYS A 444 7.989 -8.035 -4.259 1.00 15.00 H new ATOM 0 HZ1 LYS A 444 9.407 -8.529 -2.632 1.00 15.00 H new ATOM 0 HZ2 LYS A 444 8.263 -7.841 -1.583 1.00 15.00 H new ATOM 0 HZ3 LYS A 444 8.303 -9.523 -1.810 1.00 15.00 H new ATOM 191 N THR A 445 3.282 -6.899 1.163 1.00 15.00 N ATOM 192 CA THR A 445 2.143 -6.004 1.132 1.00 15.00 C ATOM 193 C THR A 445 2.605 -4.601 0.755 1.00 15.00 C ATOM 194 O THR A 445 3.733 -4.210 1.066 1.00 15.00 O ATOM 195 CB THR A 445 1.415 -5.979 2.498 1.00 15.00 C ATOM 196 OG1 THR A 445 0.233 -5.178 2.416 1.00 15.00 O ATOM 197 CG2 THR A 445 2.318 -5.443 3.603 1.00 15.00 C ATOM 0 H THR A 445 3.931 -6.726 1.930 1.00 15.00 H new ATOM 0 HA THR A 445 1.438 -6.367 0.384 1.00 15.00 H new ATOM 0 HB THR A 445 1.144 -7.006 2.744 1.00 15.00 H new ATOM 0 HG1 THR A 445 -0.518 -5.660 2.822 1.00 15.00 H new ATOM 0 HG21 THR A 445 1.774 -5.440 4.548 1.00 15.00 H new ATOM 0 HG22 THR A 445 3.199 -6.079 3.694 1.00 15.00 H new ATOM 0 HG23 THR A 445 2.628 -4.427 3.359 1.00 15.00 H new ATOM 205 N TYR A 446 1.759 -3.852 0.064 1.00 15.00 N ATOM 206 CA TYR A 446 2.107 -2.498 -0.315 1.00 15.00 C ATOM 207 C TYR A 446 0.899 -1.587 -0.223 1.00 15.00 C ATOM 208 O TYR A 446 -0.208 -1.978 -0.572 1.00 15.00 O ATOM 209 CB TYR A 446 2.737 -2.453 -1.718 1.00 15.00 C ATOM 210 CG TYR A 446 1.910 -3.020 -2.866 1.00 15.00 C ATOM 211 CD1 TYR A 446 0.771 -2.372 -3.330 1.00 15.00 C ATOM 212 CD2 TYR A 446 2.321 -4.167 -3.536 1.00 15.00 C ATOM 213 CE1 TYR A 446 0.069 -2.848 -4.415 1.00 15.00 C ATOM 214 CE2 TYR A 446 1.609 -4.658 -4.620 1.00 15.00 C ATOM 215 CZ TYR A 446 0.486 -3.989 -5.055 1.00 15.00 C ATOM 216 OH TYR A 446 -0.220 -4.450 -6.145 1.00 15.00 O ATOM 0 H TYR A 446 0.835 -4.158 -0.242 1.00 15.00 H new ATOM 0 HA TYR A 446 2.856 -2.135 0.388 1.00 15.00 H new ATOM 0 HB2 TYR A 446 2.972 -1.414 -1.951 1.00 15.00 H new ATOM 0 HB3 TYR A 446 3.683 -2.994 -1.682 1.00 15.00 H new ATOM 0 HD1 TYR A 446 0.430 -1.478 -2.830 1.00 15.00 H new ATOM 0 HD2 TYR A 446 3.210 -4.684 -3.207 1.00 15.00 H new ATOM 0 HE1 TYR A 446 -0.809 -2.324 -4.762 1.00 15.00 H new ATOM 0 HE2 TYR A 446 1.933 -5.559 -5.120 1.00 15.00 H new ATOM 0 HH TYR A 446 0.202 -5.266 -6.487 1.00 15.00 H new ATOM 226 N TYR A 447 1.124 -0.364 0.215 1.00 15.00 N ATOM 227 CA TYR A 447 0.042 0.574 0.433 1.00 15.00 C ATOM 228 C TYR A 447 -0.234 1.376 -0.822 1.00 15.00 C ATOM 229 O TYR A 447 0.475 2.328 -1.130 1.00 15.00 O ATOM 230 CB TYR A 447 0.372 1.535 1.582 1.00 15.00 C ATOM 231 CG TYR A 447 0.294 0.913 2.957 1.00 15.00 C ATOM 232 CD1 TYR A 447 0.891 -0.312 3.230 1.00 15.00 C ATOM 233 CD2 TYR A 447 -0.391 1.551 3.980 1.00 15.00 C ATOM 234 CE1 TYR A 447 0.797 -0.884 4.480 1.00 15.00 C ATOM 235 CE2 TYR A 447 -0.482 0.984 5.233 1.00 15.00 C ATOM 236 CZ TYR A 447 0.108 -0.227 5.475 1.00 15.00 C ATOM 237 OH TYR A 447 -0.016 -0.788 6.715 1.00 15.00 O ATOM 0 H TYR A 447 2.051 0.004 0.428 1.00 15.00 H new ATOM 0 HA TYR A 447 -0.844 -0.004 0.694 1.00 15.00 H new ATOM 0 HB2 TYR A 447 1.377 1.930 1.432 1.00 15.00 H new ATOM 0 HB3 TYR A 447 -0.313 2.381 1.540 1.00 15.00 H new ATOM 0 HD1 TYR A 447 1.437 -0.823 2.451 1.00 15.00 H new ATOM 0 HD2 TYR A 447 -0.860 2.506 3.792 1.00 15.00 H new ATOM 0 HE1 TYR A 447 1.260 -1.840 4.678 1.00 15.00 H new ATOM 0 HE2 TYR A 447 -1.017 1.493 6.021 1.00 15.00 H new ATOM 0 HH TYR A 447 -0.965 -0.915 6.923 1.00 15.00 H new ATOM 247 N TYR A 448 -1.239 0.961 -1.568 1.00 15.00 N ATOM 248 CA TYR A 448 -1.669 1.723 -2.718 1.00 15.00 C ATOM 249 C TYR A 448 -2.733 2.718 -2.282 1.00 15.00 C ATOM 250 O TYR A 448 -3.790 2.340 -1.764 1.00 15.00 O ATOM 251 CB TYR A 448 -2.210 0.815 -3.825 1.00 15.00 C ATOM 252 CG TYR A 448 -2.213 1.486 -5.180 1.00 15.00 C ATOM 253 CD1 TYR A 448 -3.227 2.364 -5.543 1.00 15.00 C ATOM 254 CD2 TYR A 448 -1.186 1.259 -6.086 1.00 15.00 C ATOM 255 CE1 TYR A 448 -3.216 2.996 -6.774 1.00 15.00 C ATOM 256 CE2 TYR A 448 -1.171 1.882 -7.318 1.00 15.00 C ATOM 257 CZ TYR A 448 -2.186 2.750 -7.657 1.00 15.00 C ATOM 258 OH TYR A 448 -2.170 3.384 -8.878 1.00 15.00 O ATOM 0 H TYR A 448 -1.768 0.106 -1.398 1.00 15.00 H new ATOM 0 HA TYR A 448 -0.809 2.254 -3.127 1.00 15.00 H new ATOM 0 HB2 TYR A 448 -1.606 -0.091 -3.874 1.00 15.00 H new ATOM 0 HB3 TYR A 448 -3.225 0.508 -3.574 1.00 15.00 H new ATOM 0 HD1 TYR A 448 -4.036 2.556 -4.854 1.00 15.00 H new ATOM 0 HD2 TYR A 448 -0.385 0.584 -5.823 1.00 15.00 H new ATOM 0 HE1 TYR A 448 -4.010 3.678 -7.042 1.00 15.00 H new ATOM 0 HE2 TYR A 448 -0.367 1.690 -8.013 1.00 15.00 H new ATOM 0 HH TYR A 448 -1.378 3.104 -9.382 1.00 15.00 H new ATOM 268 N ASN A 449 -2.432 3.986 -2.467 1.00 15.00 N ATOM 269 CA ASN A 449 -3.314 5.055 -2.047 1.00 15.00 C ATOM 270 C ASN A 449 -3.822 5.842 -3.247 1.00 15.00 C ATOM 271 O ASN A 449 -3.044 6.228 -4.118 1.00 15.00 O ATOM 272 CB ASN A 449 -2.567 5.973 -1.085 1.00 15.00 C ATOM 273 CG ASN A 449 -3.294 7.274 -0.844 1.00 15.00 C ATOM 274 OD1 ASN A 449 -3.030 8.274 -1.502 1.00 15.00 O ATOM 275 ND2 ASN A 449 -4.237 7.265 0.079 1.00 15.00 N ATOM 0 H ASN A 449 -1.571 4.305 -2.912 1.00 15.00 H new ATOM 0 HA ASN A 449 -4.179 4.625 -1.541 1.00 15.00 H new ATOM 0 HB2 ASN A 449 -2.424 5.459 -0.134 1.00 15.00 H new ATOM 0 HB3 ASN A 449 -1.575 6.184 -1.485 1.00 15.00 H new ATOM 0 HD21 ASN A 449 -4.776 8.111 0.266 1.00 15.00 H new ATOM 0 HD22 ASN A 449 -4.427 6.412 0.606 1.00 15.00 H new ATOM 282 N ASN A 450 -5.127 6.089 -3.280 1.00 15.00 N ATOM 283 CA ASN A 450 -5.737 6.828 -4.382 1.00 15.00 C ATOM 284 C ASN A 450 -5.875 8.312 -4.035 1.00 15.00 C ATOM 285 O ASN A 450 -6.288 9.118 -4.864 1.00 15.00 O ATOM 286 CB ASN A 450 -7.113 6.237 -4.724 1.00 15.00 C ATOM 287 CG ASN A 450 -7.718 6.821 -5.993 1.00 15.00 C ATOM 288 OD1 ASN A 450 -8.936 6.964 -6.106 1.00 15.00 O ATOM 289 ND2 ASN A 450 -6.876 7.148 -6.962 1.00 15.00 N ATOM 0 H ASN A 450 -5.783 5.789 -2.558 1.00 15.00 H new ATOM 0 HA ASN A 450 -5.086 6.737 -5.251 1.00 15.00 H new ATOM 0 HB2 ASN A 450 -7.019 5.157 -4.838 1.00 15.00 H new ATOM 0 HB3 ASN A 450 -7.794 6.412 -3.891 1.00 15.00 H new ATOM 0 HD21 ASN A 450 -7.231 7.532 -7.838 1.00 15.00 H new ATOM 0 HD22 ASN A 450 -5.873 7.015 -6.832 1.00 15.00 H new ATOM 296 N ARG A 451 -5.518 8.671 -2.808 1.00 15.00 N ATOM 297 CA ARG A 451 -5.627 10.058 -2.366 1.00 15.00 C ATOM 298 C ARG A 451 -4.586 10.932 -3.058 1.00 15.00 C ATOM 299 O ARG A 451 -4.906 12.000 -3.583 1.00 15.00 O ATOM 300 CB ARG A 451 -5.496 10.167 -0.842 1.00 15.00 C ATOM 301 CG ARG A 451 -6.641 9.505 -0.089 1.00 15.00 C ATOM 302 CD ARG A 451 -7.977 10.142 -0.435 1.00 15.00 C ATOM 303 NE ARG A 451 -9.099 9.447 0.196 1.00 15.00 N ATOM 304 CZ ARG A 451 -10.370 9.827 0.079 1.00 15.00 C ATOM 305 NH1 ARG A 451 -10.681 10.913 -0.617 1.00 15.00 N1+ ATOM 306 NH2 ARG A 451 -11.330 9.124 0.664 1.00 15.00 N ATOM 0 H ARG A 451 -5.153 8.028 -2.105 1.00 15.00 H new ATOM 0 HA ARG A 451 -6.617 10.418 -2.645 1.00 15.00 H new ATOM 0 HB2 ARG A 451 -4.555 9.712 -0.532 1.00 15.00 H new ATOM 0 HB3 ARG A 451 -5.448 11.220 -0.563 1.00 15.00 H new ATOM 0 HG2 ARG A 451 -6.670 8.442 -0.330 1.00 15.00 H new ATOM 0 HG3 ARG A 451 -6.466 9.584 0.984 1.00 15.00 H new ATOM 0 HD2 ARG A 451 -7.973 11.185 -0.119 1.00 15.00 H new ATOM 0 HD3 ARG A 451 -8.111 10.138 -1.517 1.00 15.00 H new ATOM 0 HE ARG A 451 -8.896 8.622 0.760 1.00 15.00 H new ATOM 0 HH11 ARG A 451 -9.945 11.460 -1.065 1.00 15.00 H new ATOM 0 HH12 ARG A 451 -11.656 11.201 -0.704 1.00 15.00 H new ATOM 0 HH21 ARG A 451 -11.095 8.291 1.204 1.00 15.00 H new ATOM 0 HH22 ARG A 451 -12.303 9.416 0.574 1.00 15.00 H new ATOM 320 N THR A 452 -3.345 10.478 -3.048 1.00 15.00 N ATOM 321 CA THR A 452 -2.258 11.205 -3.686 1.00 15.00 C ATOM 322 C THR A 452 -1.601 10.367 -4.779 1.00 15.00 C ATOM 323 O THR A 452 -0.692 10.836 -5.464 1.00 15.00 O ATOM 324 CB THR A 452 -1.191 11.616 -2.649 1.00 15.00 C ATOM 325 OG1 THR A 452 -0.810 10.479 -1.862 1.00 15.00 O ATOM 326 CG2 THR A 452 -1.711 12.718 -1.735 1.00 15.00 C ATOM 0 H THR A 452 -3.063 9.605 -2.603 1.00 15.00 H new ATOM 0 HA THR A 452 -2.687 12.100 -4.137 1.00 15.00 H new ATOM 0 HB THR A 452 -0.323 11.996 -3.189 1.00 15.00 H new ATOM 0 HG1 THR A 452 -0.132 10.747 -1.207 1.00 15.00 H new ATOM 0 HG21 THR A 452 -0.939 12.988 -1.015 1.00 15.00 H new ATOM 0 HG22 THR A 452 -1.972 13.592 -2.331 1.00 15.00 H new ATOM 0 HG23 THR A 452 -2.595 12.364 -1.204 1.00 15.00 H new ATOM 334 N ALA A 453 -2.094 9.133 -4.939 1.00 15.00 N ATOM 335 CA ALA A 453 -1.508 8.150 -5.849 1.00 15.00 C ATOM 336 C ALA A 453 -0.082 7.816 -5.425 1.00 15.00 C ATOM 337 O ALA A 453 0.886 8.393 -5.923 1.00 15.00 O ATOM 338 CB ALA A 453 -1.561 8.619 -7.298 1.00 15.00 C ATOM 0 H ALA A 453 -2.913 8.790 -4.438 1.00 15.00 H new ATOM 0 HA ALA A 453 -2.105 7.240 -5.789 1.00 15.00 H new ATOM 0 HB1 ALA A 453 -1.116 7.861 -7.942 1.00 15.00 H new ATOM 0 HB2 ALA A 453 -2.599 8.780 -7.591 1.00 15.00 H new ATOM 0 HB3 ALA A 453 -1.006 9.552 -7.399 1.00 15.00 H new ATOM 344 N GLU A 454 0.036 6.895 -4.485 1.00 15.00 N ATOM 345 CA GLU A 454 1.320 6.580 -3.877 1.00 15.00 C ATOM 346 C GLU A 454 1.400 5.087 -3.566 1.00 15.00 C ATOM 347 O GLU A 454 0.378 4.455 -3.293 1.00 15.00 O ATOM 348 CB GLU A 454 1.477 7.394 -2.584 1.00 15.00 C ATOM 349 CG GLU A 454 2.874 7.954 -2.354 1.00 15.00 C ATOM 350 CD GLU A 454 3.932 6.883 -2.202 1.00 15.00 C ATOM 351 OE1 GLU A 454 4.168 6.430 -1.063 1.00 15.00 O1- ATOM 352 OE2 GLU A 454 4.536 6.491 -3.225 1.00 15.00 O ATOM 0 H GLU A 454 -0.746 6.348 -4.123 1.00 15.00 H new ATOM 0 HA GLU A 454 2.123 6.835 -4.569 1.00 15.00 H new ATOM 0 HB2 GLU A 454 0.767 8.221 -2.602 1.00 15.00 H new ATOM 0 HB3 GLU A 454 1.209 6.762 -1.737 1.00 15.00 H new ATOM 0 HG2 GLU A 454 3.140 8.602 -3.189 1.00 15.00 H new ATOM 0 HG3 GLU A 454 2.866 8.576 -1.459 1.00 15.00 H new ATOM 359 N SER A 455 2.608 4.538 -3.603 1.00 15.00 N ATOM 360 CA SER A 455 2.838 3.160 -3.200 1.00 15.00 C ATOM 361 C SER A 455 3.767 3.114 -1.984 1.00 15.00 C ATOM 362 O SER A 455 4.992 3.185 -2.098 1.00 15.00 O ATOM 363 CB SER A 455 3.389 2.328 -4.364 1.00 15.00 C ATOM 364 OG SER A 455 4.467 2.983 -5.011 1.00 15.00 O ATOM 0 H SER A 455 3.447 5.031 -3.910 1.00 15.00 H new ATOM 0 HA SER A 455 1.884 2.717 -2.914 1.00 15.00 H new ATOM 0 HB2 SER A 455 3.722 1.359 -3.993 1.00 15.00 H new ATOM 0 HB3 SER A 455 2.593 2.138 -5.084 1.00 15.00 H new ATOM 0 HG SER A 455 5.092 3.327 -4.339 1.00 15.00 H new ATOM 370 N THR A 456 3.155 3.042 -0.818 1.00 15.00 N ATOM 371 CA THR A 456 3.857 3.113 0.450 1.00 15.00 C ATOM 372 C THR A 456 4.214 1.714 0.966 1.00 15.00 C ATOM 373 O THR A 456 3.339 0.932 1.308 1.00 15.00 O ATOM 374 CB THR A 456 2.959 3.849 1.465 1.00 15.00 C ATOM 375 OG1 THR A 456 2.712 5.191 1.009 1.00 15.00 O ATOM 376 CG2 THR A 456 3.571 3.886 2.856 1.00 15.00 C ATOM 0 H THR A 456 2.146 2.931 -0.723 1.00 15.00 H new ATOM 0 HA THR A 456 4.792 3.656 0.314 1.00 15.00 H new ATOM 0 HB THR A 456 2.022 3.296 1.534 1.00 15.00 H new ATOM 0 HG1 THR A 456 3.346 5.416 0.297 1.00 15.00 H new ATOM 0 HG21 THR A 456 2.901 4.415 3.534 1.00 15.00 H new ATOM 0 HG22 THR A 456 3.721 2.868 3.215 1.00 15.00 H new ATOM 0 HG23 THR A 456 4.530 4.402 2.818 1.00 15.00 H new ATOM 384 N TRP A 457 5.501 1.394 1.009 1.00 15.00 N ATOM 385 CA TRP A 457 5.935 0.069 1.449 1.00 15.00 C ATOM 386 C TRP A 457 6.235 0.045 2.948 1.00 15.00 C ATOM 387 O TRP A 457 6.507 -1.012 3.524 1.00 15.00 O ATOM 388 CB TRP A 457 7.158 -0.382 0.647 1.00 15.00 C ATOM 389 CG TRP A 457 6.850 -0.604 -0.803 1.00 15.00 C ATOM 390 CD1 TRP A 457 6.821 0.338 -1.791 1.00 15.00 C ATOM 391 CD2 TRP A 457 6.515 -1.848 -1.426 1.00 15.00 C ATOM 392 NE1 TRP A 457 6.485 -0.245 -2.988 1.00 15.00 N ATOM 393 CE2 TRP A 457 6.293 -1.586 -2.791 1.00 15.00 C ATOM 394 CE3 TRP A 457 6.382 -3.158 -0.961 1.00 15.00 C ATOM 395 CZ2 TRP A 457 5.944 -2.587 -3.694 1.00 15.00 C ATOM 396 CZ3 TRP A 457 6.038 -4.152 -1.858 1.00 15.00 C ATOM 397 CH2 TRP A 457 5.820 -3.860 -3.212 1.00 15.00 C ATOM 0 H TRP A 457 6.258 2.025 0.748 1.00 15.00 H new ATOM 0 HA TRP A 457 5.117 -0.629 1.267 1.00 15.00 H new ATOM 0 HB2 TRP A 457 7.943 0.369 0.736 1.00 15.00 H new ATOM 0 HB3 TRP A 457 7.549 -1.304 1.076 1.00 15.00 H new ATOM 0 HD1 TRP A 457 7.032 1.388 -1.651 1.00 15.00 H new ATOM 0 HE1 TRP A 457 6.393 0.242 -3.879 1.00 15.00 H new ATOM 0 HE3 TRP A 457 6.545 -3.390 0.081 1.00 15.00 H new ATOM 0 HZ2 TRP A 457 5.777 -2.365 -4.738 1.00 15.00 H new ATOM 0 HZ3 TRP A 457 5.936 -5.169 -1.510 1.00 15.00 H new ATOM 0 HH2 TRP A 457 5.549 -4.657 -3.888 1.00 15.00 H new ATOM 408 N GLU A 458 6.184 1.210 3.574 1.00 15.00 N ATOM 409 CA GLU A 458 6.407 1.317 5.008 1.00 15.00 C ATOM 410 C GLU A 458 5.076 1.453 5.740 1.00 15.00 C ATOM 411 O GLU A 458 4.277 2.337 5.432 1.00 15.00 O ATOM 412 CB GLU A 458 7.308 2.515 5.313 1.00 15.00 C ATOM 413 CG GLU A 458 7.657 2.661 6.784 1.00 15.00 C ATOM 414 CD GLU A 458 8.686 3.743 7.027 1.00 15.00 C ATOM 415 OE1 GLU A 458 9.868 3.523 6.683 1.00 15.00 O ATOM 416 OE2 GLU A 458 8.323 4.810 7.562 1.00 15.00 O1- ATOM 0 H GLU A 458 5.990 2.098 3.110 1.00 15.00 H new ATOM 0 HA GLU A 458 6.903 0.411 5.355 1.00 15.00 H new ATOM 0 HB2 GLU A 458 8.229 2.420 4.738 1.00 15.00 H new ATOM 0 HB3 GLU A 458 6.813 3.425 4.975 1.00 15.00 H new ATOM 0 HG2 GLU A 458 6.753 2.890 7.348 1.00 15.00 H new ATOM 0 HG3 GLU A 458 8.036 1.711 7.161 1.00 15.00 H new ATOM 423 N LYS A 459 4.841 0.573 6.701 1.00 15.00 N ATOM 424 CA LYS A 459 3.615 0.611 7.483 1.00 15.00 C ATOM 425 C LYS A 459 3.685 1.728 8.521 1.00 15.00 C ATOM 426 O LYS A 459 4.582 1.740 9.365 1.00 15.00 O ATOM 427 CB LYS A 459 3.376 -0.742 8.165 1.00 15.00 C ATOM 428 CG LYS A 459 2.169 -0.764 9.093 1.00 15.00 C ATOM 429 CD LYS A 459 1.975 -2.131 9.735 1.00 15.00 C ATOM 430 CE LYS A 459 1.519 -3.179 8.729 1.00 15.00 C ATOM 431 NZ LYS A 459 0.159 -2.893 8.207 1.00 15.00 N1+ ATOM 0 H LYS A 459 5.483 -0.176 6.958 1.00 15.00 H new ATOM 0 HA LYS A 459 2.779 0.812 6.813 1.00 15.00 H new ATOM 0 HB2 LYS A 459 3.246 -1.506 7.398 1.00 15.00 H new ATOM 0 HB3 LYS A 459 4.265 -1.012 8.735 1.00 15.00 H new ATOM 0 HG2 LYS A 459 2.295 -0.011 9.871 1.00 15.00 H new ATOM 0 HG3 LYS A 459 1.274 -0.496 8.532 1.00 15.00 H new ATOM 0 HD2 LYS A 459 2.911 -2.452 10.192 1.00 15.00 H new ATOM 0 HD3 LYS A 459 1.239 -2.054 10.535 1.00 15.00 H new ATOM 0 HE2 LYS A 459 2.225 -3.217 7.900 1.00 15.00 H new ATOM 0 HE3 LYS A 459 1.527 -4.162 9.200 1.00 15.00 H new ATOM 0 HZ1 LYS A 459 -0.134 -3.657 7.564 1.00 15.00 H new ATOM 0 HZ2 LYS A 459 -0.511 -2.831 9.000 1.00 15.00 H new ATOM 0 HZ3 LYS A 459 0.168 -1.990 7.691 1.00 15.00 H new ATOM 445 N PRO A 460 2.752 2.690 8.454 1.00 15.00 N ATOM 446 CA PRO A 460 2.683 3.801 9.409 1.00 15.00 C ATOM 447 C PRO A 460 2.363 3.322 10.823 1.00 15.00 C ATOM 448 O PRO A 460 3.301 3.205 11.639 1.00 15.00 O ATOM 449 CB PRO A 460 1.552 4.683 8.862 1.00 15.00 C ATOM 450 CG PRO A 460 0.734 3.780 8.006 1.00 15.00 C ATOM 451 CD PRO A 460 1.689 2.771 7.436 1.00 15.00 C ATOM 0 HA PRO A 460 3.634 4.326 9.495 1.00 15.00 H new ATOM 0 HB2 PRO A 460 0.956 5.106 9.671 1.00 15.00 H new ATOM 0 HB3 PRO A 460 1.948 5.520 8.286 1.00 15.00 H new ATOM 0 HG2 PRO A 460 -0.047 3.292 8.589 1.00 15.00 H new ATOM 0 HG3 PRO A 460 0.238 4.339 7.213 1.00 15.00 H new ATOM 0 HD2 PRO A 460 1.207 1.806 7.281 1.00 15.00 H new ATOM 0 HD3 PRO A 460 2.081 3.090 6.471 1.00 15.00 H new TER 459 PRO A 460