USER MOD reduce.3.24.130724 H: found=0, std=0, add=222, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 225 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 449 ASN : amide:sc= -2.24! C(o=-2.2!,f=-12!) USER MOD Set 1.2: A 452 THR OG1 : rot 180:sc= 0 USER MOD Single : A 433 SER OG : rot 180:sc= 0 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 USER MOD Single : A 444 LYS NZ :NH3+ 172:sc= 1.28 (180deg=1.11) USER MOD Single : A 445 THR OG1 : rot 180:sc= 0 USER MOD Single : A 446 TYR OH : rot 180:sc= -1.49! USER MOD Single : A 447 TYR OH : rot 180:sc=-0.00582 USER MOD Single : A 448 TYR OH : rot 180:sc= -0.172 USER MOD Single : A 450 ASN : amide:sc= 0.852 K(o=0.85,f=-0.16) USER MOD Single : A 455 SER OG : rot 170:sc= 0.97 USER MOD Single : A 456 THR OG1 : rot 180:sc= 0 USER MOD Single : A 459 LYS NZ :NH3+ -136:sc= 1.31 (180deg=1.1) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 433 10.571 -2.677 6.090 1.00 15.00 N ATOM 2 CA SER A 433 9.262 -2.007 5.978 1.00 15.00 C ATOM 3 C SER A 433 8.370 -2.803 5.037 1.00 15.00 C ATOM 4 O SER A 433 8.680 -2.966 3.854 1.00 15.00 O ATOM 5 CB SER A 433 9.453 -0.578 5.461 1.00 15.00 C ATOM 6 OG SER A 433 8.279 0.204 5.624 1.00 15.00 O ATOM 0 HA SER A 433 8.788 -1.957 6.958 1.00 15.00 H new ATOM 0 HB2 SER A 433 10.280 -0.107 5.992 1.00 15.00 H new ATOM 0 HB3 SER A 433 9.727 -0.607 4.406 1.00 15.00 H new ATOM 0 HG SER A 433 8.439 1.109 5.285 1.00 15.00 H new ATOM 14 N GLU A 434 7.267 -3.306 5.563 1.00 15.00 N ATOM 15 CA GLU A 434 6.425 -4.226 4.820 1.00 15.00 C ATOM 16 C GLU A 434 5.317 -3.479 4.091 1.00 15.00 C ATOM 17 O GLU A 434 4.889 -3.880 3.007 1.00 15.00 O ATOM 18 CB GLU A 434 5.806 -5.261 5.765 1.00 15.00 C ATOM 19 CG GLU A 434 6.750 -5.745 6.859 1.00 15.00 C ATOM 20 CD GLU A 434 7.960 -6.484 6.324 1.00 15.00 C ATOM 21 OE1 GLU A 434 7.884 -7.720 6.174 1.00 15.00 O ATOM 22 OE2 GLU A 434 9.000 -5.840 6.077 1.00 15.00 O1- ATOM 0 H GLU A 434 6.934 -3.092 6.503 1.00 15.00 H new ATOM 0 HA GLU A 434 7.049 -4.734 4.085 1.00 15.00 H new ATOM 0 HB2 GLU A 434 4.919 -4.829 6.229 1.00 15.00 H new ATOM 0 HB3 GLU A 434 5.474 -6.119 5.180 1.00 15.00 H new ATOM 0 HG2 GLU A 434 7.086 -4.889 7.444 1.00 15.00 H new ATOM 0 HG3 GLU A 434 6.203 -6.400 7.537 1.00 15.00 H new ATOM 29 N TRP A 435 4.850 -2.397 4.698 1.00 15.00 N ATOM 30 CA TRP A 435 3.693 -1.680 4.186 1.00 15.00 C ATOM 31 C TRP A 435 4.110 -0.358 3.539 1.00 15.00 C ATOM 32 O TRP A 435 4.646 0.524 4.216 1.00 15.00 O ATOM 33 CB TRP A 435 2.699 -1.418 5.326 1.00 15.00 C ATOM 34 CG TRP A 435 2.385 -2.649 6.129 1.00 15.00 C ATOM 35 CD1 TRP A 435 2.400 -2.772 7.489 1.00 15.00 C ATOM 36 CD2 TRP A 435 2.036 -3.939 5.616 1.00 15.00 C ATOM 37 NE1 TRP A 435 2.076 -4.059 7.850 1.00 15.00 N ATOM 38 CE2 TRP A 435 1.849 -4.794 6.718 1.00 15.00 C ATOM 39 CE3 TRP A 435 1.861 -4.451 4.332 1.00 15.00 C ATOM 40 CZ2 TRP A 435 1.496 -6.135 6.568 1.00 15.00 C ATOM 41 CZ3 TRP A 435 1.517 -5.777 4.186 1.00 15.00 C ATOM 42 CH2 TRP A 435 1.337 -6.609 5.293 1.00 15.00 C ATOM 0 H TRP A 435 5.255 -1.997 5.545 1.00 15.00 H new ATOM 0 HA TRP A 435 3.215 -2.295 3.423 1.00 15.00 H new ATOM 0 HB2 TRP A 435 3.107 -0.654 5.988 1.00 15.00 H new ATOM 0 HB3 TRP A 435 1.775 -1.018 4.909 1.00 15.00 H new ATOM 0 HD1 TRP A 435 2.632 -1.975 8.180 1.00 15.00 H new ATOM 0 HE1 TRP A 435 2.015 -4.409 8.806 1.00 15.00 H new ATOM 0 HE3 TRP A 435 1.993 -3.819 3.466 1.00 15.00 H new ATOM 0 HZ2 TRP A 435 1.353 -6.776 7.426 1.00 15.00 H new ATOM 0 HZ3 TRP A 435 1.384 -6.182 3.194 1.00 15.00 H new ATOM 0 HH2 TRP A 435 1.068 -7.644 5.141 1.00 15.00 H new ATOM 53 N THR A 436 3.878 -0.221 2.233 1.00 15.00 N ATOM 54 CA THR A 436 4.165 1.019 1.534 1.00 15.00 C ATOM 55 C THR A 436 2.948 1.939 1.559 1.00 15.00 C ATOM 56 O THR A 436 1.964 1.701 0.857 1.00 15.00 O ATOM 57 CB THR A 436 4.557 0.755 0.061 1.00 15.00 C ATOM 58 OG1 THR A 436 5.730 -0.073 -0.004 1.00 15.00 O ATOM 59 CG2 THR A 436 4.794 2.065 -0.692 1.00 15.00 C ATOM 0 H THR A 436 3.492 -0.958 1.643 1.00 15.00 H new ATOM 0 HA THR A 436 5.001 1.494 2.046 1.00 15.00 H new ATOM 0 HB THR A 436 3.728 0.234 -0.418 1.00 15.00 H new ATOM 0 HG1 THR A 436 5.966 -0.233 -0.942 1.00 15.00 H new ATOM 0 HG21 THR A 436 5.068 1.847 -1.724 1.00 15.00 H new ATOM 0 HG22 THR A 436 3.883 2.663 -0.677 1.00 15.00 H new ATOM 0 HG23 THR A 436 5.600 2.620 -0.212 1.00 15.00 H new ATOM 67 N GLU A 437 3.010 2.981 2.376 1.00 15.00 N ATOM 68 CA GLU A 437 1.967 3.992 2.383 1.00 15.00 C ATOM 69 C GLU A 437 2.331 5.072 1.375 1.00 15.00 C ATOM 70 O GLU A 437 3.183 5.922 1.645 1.00 15.00 O ATOM 71 CB GLU A 437 1.792 4.608 3.776 1.00 15.00 C ATOM 72 CG GLU A 437 1.685 3.588 4.901 1.00 15.00 C ATOM 73 CD GLU A 437 1.297 4.218 6.223 1.00 15.00 C ATOM 74 OE1 GLU A 437 2.006 5.141 6.675 1.00 15.00 O ATOM 75 OE2 GLU A 437 0.279 3.798 6.812 1.00 15.00 O1- ATOM 0 H GLU A 437 3.768 3.146 3.038 1.00 15.00 H new ATOM 0 HA GLU A 437 1.020 3.525 2.112 1.00 15.00 H new ATOM 0 HB2 GLU A 437 2.636 5.268 3.978 1.00 15.00 H new ATOM 0 HB3 GLU A 437 0.896 5.228 3.777 1.00 15.00 H new ATOM 0 HG2 GLU A 437 0.947 2.832 4.632 1.00 15.00 H new ATOM 0 HG3 GLU A 437 2.640 3.075 5.014 1.00 15.00 H new ATOM 82 N ARG A 438 1.729 5.008 0.197 1.00 15.00 N ATOM 83 CA ARG A 438 2.097 5.908 -0.885 1.00 15.00 C ATOM 84 C ARG A 438 0.861 6.671 -1.386 1.00 15.00 C ATOM 85 O ARG A 438 -0.208 6.073 -1.521 1.00 15.00 O ATOM 86 CB ARG A 438 2.719 5.105 -2.033 1.00 15.00 C ATOM 87 CG ARG A 438 3.207 5.965 -3.189 1.00 15.00 C ATOM 88 CD ARG A 438 3.854 5.127 -4.277 1.00 15.00 C ATOM 89 NE ARG A 438 5.058 4.438 -3.819 1.00 15.00 N ATOM 90 CZ ARG A 438 5.605 3.402 -4.453 1.00 15.00 C ATOM 91 NH1 ARG A 438 5.023 2.909 -5.543 1.00 15.00 N1+ ATOM 92 NH2 ARG A 438 6.724 2.858 -3.995 1.00 15.00 N ATOM 0 H ARG A 438 0.988 4.346 -0.033 1.00 15.00 H new ATOM 0 HA ARG A 438 2.825 6.630 -0.515 1.00 15.00 H new ATOM 0 HB2 ARG A 438 3.556 4.524 -1.646 1.00 15.00 H new ATOM 0 HB3 ARG A 438 1.983 4.393 -2.407 1.00 15.00 H new ATOM 0 HG2 ARG A 438 2.369 6.521 -3.608 1.00 15.00 H new ATOM 0 HG3 ARG A 438 3.924 6.699 -2.820 1.00 15.00 H new ATOM 0 HD2 ARG A 438 3.135 4.392 -4.639 1.00 15.00 H new ATOM 0 HD3 ARG A 438 4.107 5.768 -5.121 1.00 15.00 H new ATOM 0 HE ARG A 438 5.506 4.769 -2.964 1.00 15.00 H new ATOM 0 HH11 ARG A 438 4.159 3.324 -5.892 1.00 15.00 H new ATOM 0 HH12 ARG A 438 5.441 2.116 -6.030 1.00 15.00 H new ATOM 0 HH21 ARG A 438 7.167 3.233 -3.156 1.00 15.00 H new ATOM 0 HH22 ARG A 438 7.142 2.065 -4.481 1.00 15.00 H new ATOM 106 N LYS A 439 0.989 7.968 -1.694 1.00 15.00 N ATOM 107 CA LYS A 439 -0.152 8.736 -2.153 1.00 15.00 C ATOM 108 C LYS A 439 -0.078 8.955 -3.655 1.00 15.00 C ATOM 109 O LYS A 439 0.838 9.607 -4.158 1.00 15.00 O ATOM 110 CB LYS A 439 -0.233 10.076 -1.416 1.00 15.00 C ATOM 111 CG LYS A 439 -1.438 10.918 -1.811 1.00 15.00 C ATOM 112 CD LYS A 439 -1.562 12.160 -0.940 1.00 15.00 C ATOM 113 CE LYS A 439 -0.344 13.062 -1.066 1.00 15.00 C ATOM 114 NZ LYS A 439 -0.432 14.235 -0.158 1.00 15.00 N1+ ATOM 0 H LYS A 439 1.862 8.492 -1.632 1.00 15.00 H new ATOM 0 HA LYS A 439 -1.057 8.170 -1.933 1.00 15.00 H new ATOM 0 HB2 LYS A 439 -0.267 9.889 -0.343 1.00 15.00 H new ATOM 0 HB3 LYS A 439 0.676 10.644 -1.612 1.00 15.00 H new ATOM 0 HG2 LYS A 439 -1.350 11.213 -2.857 1.00 15.00 H new ATOM 0 HG3 LYS A 439 -2.345 10.320 -1.724 1.00 15.00 H new ATOM 0 HD2 LYS A 439 -2.456 12.715 -1.224 1.00 15.00 H new ATOM 0 HD3 LYS A 439 -1.688 11.863 0.101 1.00 15.00 H new ATOM 0 HE2 LYS A 439 0.556 12.492 -0.837 1.00 15.00 H new ATOM 0 HE3 LYS A 439 -0.251 13.406 -2.096 1.00 15.00 H new ATOM 0 HZ1 LYS A 439 0.416 14.827 -0.272 1.00 15.00 H new ATOM 0 HZ2 LYS A 439 -1.278 14.793 -0.393 1.00 15.00 H new ATOM 0 HZ3 LYS A 439 -0.496 13.908 0.827 1.00 15.00 H new ATOM 128 N THR A 440 -1.032 8.383 -4.366 1.00 15.00 N ATOM 129 CA THR A 440 -1.155 8.610 -5.796 1.00 15.00 C ATOM 130 C THR A 440 -2.053 9.812 -6.063 1.00 15.00 C ATOM 131 O THR A 440 -2.975 10.097 -5.288 1.00 15.00 O ATOM 132 CB THR A 440 -1.712 7.369 -6.539 1.00 15.00 C ATOM 133 OG1 THR A 440 -1.933 7.678 -7.922 1.00 15.00 O ATOM 134 CG2 THR A 440 -3.014 6.882 -5.916 1.00 15.00 C ATOM 0 H THR A 440 -1.736 7.756 -3.976 1.00 15.00 H new ATOM 0 HA THR A 440 -0.153 8.805 -6.178 1.00 15.00 H new ATOM 0 HB THR A 440 -0.971 6.574 -6.452 1.00 15.00 H new ATOM 0 HG1 THR A 440 -2.283 6.887 -8.382 1.00 15.00 H new ATOM 0 HG21 THR A 440 -3.375 6.011 -6.463 1.00 15.00 H new ATOM 0 HG22 THR A 440 -2.840 6.611 -4.875 1.00 15.00 H new ATOM 0 HG23 THR A 440 -3.760 7.676 -5.964 1.00 15.00 H new ATOM 142 N ALA A 441 -1.789 10.505 -7.169 1.00 15.00 N ATOM 143 CA ALA A 441 -2.533 11.708 -7.537 1.00 15.00 C ATOM 144 C ALA A 441 -3.979 11.380 -7.907 1.00 15.00 C ATOM 145 O ALA A 441 -4.753 12.263 -8.270 1.00 15.00 O ATOM 146 CB ALA A 441 -1.842 12.424 -8.687 1.00 15.00 C ATOM 0 H ALA A 441 -1.057 10.250 -7.832 1.00 15.00 H new ATOM 0 HA ALA A 441 -2.553 12.367 -6.669 1.00 15.00 H new ATOM 0 HB1 ALA A 441 -2.407 13.318 -8.951 1.00 15.00 H new ATOM 0 HB2 ALA A 441 -0.834 12.708 -8.386 1.00 15.00 H new ATOM 0 HB3 ALA A 441 -1.790 11.760 -9.550 1.00 15.00 H new ATOM 152 N ASP A 442 -4.331 10.104 -7.807 1.00 15.00 N ATOM 153 CA ASP A 442 -5.703 9.654 -8.005 1.00 15.00 C ATOM 154 C ASP A 442 -6.577 10.146 -6.854 1.00 15.00 C ATOM 155 O ASP A 442 -7.803 10.065 -6.901 1.00 15.00 O ATOM 156 CB ASP A 442 -5.744 8.122 -8.069 1.00 15.00 C ATOM 157 CG ASP A 442 -7.013 7.580 -8.699 1.00 15.00 C ATOM 158 OD1 ASP A 442 -8.025 7.406 -7.988 1.00 15.00 O1- ATOM 159 OD2 ASP A 442 -6.994 7.302 -9.916 1.00 15.00 O ATOM 0 H ASP A 442 -3.676 9.354 -7.587 1.00 15.00 H new ATOM 0 HA ASP A 442 -6.081 10.061 -8.943 1.00 15.00 H new ATOM 0 HB2 ASP A 442 -4.884 7.766 -8.637 1.00 15.00 H new ATOM 0 HB3 ASP A 442 -5.648 7.721 -7.060 1.00 15.00 H new ATOM 164 N GLY A 443 -5.921 10.657 -5.814 1.00 15.00 N ATOM 165 CA GLY A 443 -6.625 11.107 -4.633 1.00 15.00 C ATOM 166 C GLY A 443 -6.774 9.989 -3.628 1.00 15.00 C ATOM 167 O GLY A 443 -7.714 9.970 -2.836 1.00 15.00 O ATOM 0 H GLY A 443 -4.908 10.766 -5.773 1.00 15.00 H new ATOM 0 HA2 GLY A 443 -6.085 11.938 -4.179 1.00 15.00 H new ATOM 0 HA3 GLY A 443 -7.610 11.481 -4.914 1.00 15.00 H new ATOM 171 N LYS A 444 -5.835 9.052 -3.663 1.00 15.00 N ATOM 172 CA LYS A 444 -5.909 7.860 -2.830 1.00 15.00 C ATOM 173 C LYS A 444 -4.546 7.520 -2.243 1.00 15.00 C ATOM 174 O LYS A 444 -3.535 7.535 -2.942 1.00 15.00 O ATOM 175 CB LYS A 444 -6.409 6.667 -3.654 1.00 15.00 C ATOM 176 CG LYS A 444 -7.835 6.807 -4.166 1.00 15.00 C ATOM 177 CD LYS A 444 -8.250 5.590 -4.976 1.00 15.00 C ATOM 178 CE LYS A 444 -9.705 5.663 -5.404 1.00 15.00 C ATOM 179 NZ LYS A 444 -9.970 6.819 -6.295 1.00 15.00 N1+ ATOM 0 H LYS A 444 -5.011 9.096 -4.262 1.00 15.00 H new ATOM 0 HA LYS A 444 -6.605 8.065 -2.017 1.00 15.00 H new ATOM 0 HB2 LYS A 444 -5.743 6.525 -4.505 1.00 15.00 H new ATOM 0 HB3 LYS A 444 -6.342 5.766 -3.043 1.00 15.00 H new ATOM 0 HG2 LYS A 444 -8.515 6.936 -3.324 1.00 15.00 H new ATOM 0 HG3 LYS A 444 -7.917 7.702 -4.782 1.00 15.00 H new ATOM 0 HD2 LYS A 444 -7.616 5.508 -5.859 1.00 15.00 H new ATOM 0 HD3 LYS A 444 -8.091 4.689 -4.384 1.00 15.00 H new ATOM 0 HE2 LYS A 444 -9.978 4.741 -5.917 1.00 15.00 H new ATOM 0 HE3 LYS A 444 -10.339 5.735 -4.520 1.00 15.00 H new ATOM 0 HZ1 LYS A 444 -10.938 6.754 -6.670 1.00 15.00 H new ATOM 0 HZ2 LYS A 444 -9.866 7.703 -5.757 1.00 15.00 H new ATOM 0 HZ3 LYS A 444 -9.292 6.812 -7.084 1.00 15.00 H new ATOM 193 N THR A 445 -4.521 7.205 -0.959 1.00 15.00 N ATOM 194 CA THR A 445 -3.321 6.683 -0.339 1.00 15.00 C ATOM 195 C THR A 445 -3.413 5.163 -0.273 1.00 15.00 C ATOM 196 O THR A 445 -4.151 4.618 0.546 1.00 15.00 O ATOM 197 CB THR A 445 -3.116 7.258 1.073 1.00 15.00 C ATOM 198 OG1 THR A 445 -3.178 8.691 1.020 1.00 15.00 O ATOM 199 CG2 THR A 445 -1.772 6.825 1.642 1.00 15.00 C ATOM 0 H THR A 445 -5.317 7.302 -0.329 1.00 15.00 H new ATOM 0 HA THR A 445 -2.464 6.981 -0.943 1.00 15.00 H new ATOM 0 HB THR A 445 -3.905 6.878 1.722 1.00 15.00 H new ATOM 0 HG1 THR A 445 -3.049 9.058 1.920 1.00 15.00 H new ATOM 0 HG21 THR A 445 -1.648 7.243 2.641 1.00 15.00 H new ATOM 0 HG22 THR A 445 -1.733 5.737 1.697 1.00 15.00 H new ATOM 0 HG23 THR A 445 -0.971 7.185 0.996 1.00 15.00 H new ATOM 207 N TYR A 446 -2.691 4.481 -1.154 1.00 15.00 N ATOM 208 CA TYR A 446 -2.801 3.038 -1.246 1.00 15.00 C ATOM 209 C TYR A 446 -1.647 2.375 -0.520 1.00 15.00 C ATOM 210 O TYR A 446 -0.516 2.868 -0.544 1.00 15.00 O ATOM 211 CB TYR A 446 -2.857 2.580 -2.710 1.00 15.00 C ATOM 212 CG TYR A 446 -1.580 2.742 -3.512 1.00 15.00 C ATOM 213 CD1 TYR A 446 -1.225 3.965 -4.066 1.00 15.00 C ATOM 214 CD2 TYR A 446 -0.749 1.652 -3.749 1.00 15.00 C ATOM 215 CE1 TYR A 446 -0.080 4.096 -4.830 1.00 15.00 C ATOM 216 CE2 TYR A 446 0.400 1.779 -4.504 1.00 15.00 C ATOM 217 CZ TYR A 446 0.727 3.000 -5.046 1.00 15.00 C ATOM 218 OH TYR A 446 1.864 3.124 -5.813 1.00 15.00 O ATOM 0 H TYR A 446 -2.031 4.902 -1.807 1.00 15.00 H new ATOM 0 HA TYR A 446 -3.733 2.736 -0.767 1.00 15.00 H new ATOM 0 HB2 TYR A 446 -3.142 1.528 -2.729 1.00 15.00 H new ATOM 0 HB3 TYR A 446 -3.650 3.135 -3.212 1.00 15.00 H new ATOM 0 HD1 TYR A 446 -1.853 4.827 -3.897 1.00 15.00 H new ATOM 0 HD2 TYR A 446 -1.007 0.689 -3.335 1.00 15.00 H new ATOM 0 HE1 TYR A 446 0.181 5.054 -5.256 1.00 15.00 H new ATOM 0 HE2 TYR A 446 1.039 0.924 -4.668 1.00 15.00 H new ATOM 0 HH TYR A 446 2.320 2.258 -5.865 1.00 15.00 H new ATOM 228 N TYR A 447 -1.934 1.253 0.113 1.00 15.00 N ATOM 229 CA TYR A 447 -0.940 0.552 0.886 1.00 15.00 C ATOM 230 C TYR A 447 -0.527 -0.715 0.154 1.00 15.00 C ATOM 231 O TYR A 447 -1.191 -1.747 0.233 1.00 15.00 O ATOM 232 CB TYR A 447 -1.483 0.240 2.281 1.00 15.00 C ATOM 233 CG TYR A 447 -2.339 1.365 2.830 1.00 15.00 C ATOM 234 CD1 TYR A 447 -1.766 2.557 3.252 1.00 15.00 C ATOM 235 CD2 TYR A 447 -3.722 1.245 2.897 1.00 15.00 C ATOM 236 CE1 TYR A 447 -2.541 3.596 3.728 1.00 15.00 C ATOM 237 CE2 TYR A 447 -4.505 2.279 3.374 1.00 15.00 C ATOM 238 CZ TYR A 447 -3.910 3.453 3.786 1.00 15.00 C ATOM 239 OH TYR A 447 -4.687 4.483 4.262 1.00 15.00 O ATOM 0 H TYR A 447 -2.853 0.810 0.104 1.00 15.00 H new ATOM 0 HA TYR A 447 -0.058 1.181 1.006 1.00 15.00 H new ATOM 0 HB2 TYR A 447 -2.072 -0.676 2.243 1.00 15.00 H new ATOM 0 HB3 TYR A 447 -0.650 0.055 2.960 1.00 15.00 H new ATOM 0 HD1 TYR A 447 -0.693 2.674 3.207 1.00 15.00 H new ATOM 0 HD2 TYR A 447 -4.192 0.329 2.571 1.00 15.00 H new ATOM 0 HE1 TYR A 447 -2.077 4.515 4.053 1.00 15.00 H new ATOM 0 HE2 TYR A 447 -5.578 2.168 3.424 1.00 15.00 H new ATOM 0 HH TYR A 447 -5.631 4.220 4.235 1.00 15.00 H new ATOM 249 N TYR A 448 0.538 -0.610 -0.610 1.00 15.00 N ATOM 250 CA TYR A 448 1.049 -1.739 -1.355 1.00 15.00 C ATOM 251 C TYR A 448 2.057 -2.520 -0.514 1.00 15.00 C ATOM 252 O TYR A 448 3.012 -1.957 0.022 1.00 15.00 O ATOM 253 CB TYR A 448 1.695 -1.236 -2.649 1.00 15.00 C ATOM 254 CG TYR A 448 2.370 -2.307 -3.479 1.00 15.00 C ATOM 255 CD1 TYR A 448 1.623 -3.202 -4.235 1.00 15.00 C ATOM 256 CD2 TYR A 448 3.756 -2.410 -3.519 1.00 15.00 C ATOM 257 CE1 TYR A 448 2.240 -4.170 -5.006 1.00 15.00 C ATOM 258 CE2 TYR A 448 4.378 -3.376 -4.285 1.00 15.00 C ATOM 259 CZ TYR A 448 3.617 -4.253 -5.027 1.00 15.00 C ATOM 260 OH TYR A 448 4.236 -5.213 -5.796 1.00 15.00 O ATOM 0 H TYR A 448 1.070 0.252 -0.732 1.00 15.00 H new ATOM 0 HA TYR A 448 0.229 -2.412 -1.604 1.00 15.00 H new ATOM 0 HB2 TYR A 448 0.930 -0.753 -3.257 1.00 15.00 H new ATOM 0 HB3 TYR A 448 2.431 -0.472 -2.398 1.00 15.00 H new ATOM 0 HD1 TYR A 448 0.545 -3.141 -4.220 1.00 15.00 H new ATOM 0 HD2 TYR A 448 4.356 -1.723 -2.941 1.00 15.00 H new ATOM 0 HE1 TYR A 448 1.646 -4.858 -5.589 1.00 15.00 H new ATOM 0 HE2 TYR A 448 5.456 -3.444 -4.302 1.00 15.00 H new ATOM 0 HH TYR A 448 5.208 -5.134 -5.699 1.00 15.00 H new ATOM 270 N ASN A 449 1.830 -3.817 -0.409 1.00 15.00 N ATOM 271 CA ASN A 449 2.689 -4.699 0.350 1.00 15.00 C ATOM 272 C ASN A 449 3.782 -5.243 -0.550 1.00 15.00 C ATOM 273 O ASN A 449 3.505 -5.918 -1.542 1.00 15.00 O ATOM 274 CB ASN A 449 1.854 -5.842 0.934 1.00 15.00 C ATOM 275 CG ASN A 449 2.688 -6.948 1.554 1.00 15.00 C ATOM 276 OD1 ASN A 449 3.839 -6.746 1.930 1.00 15.00 O ATOM 277 ND2 ASN A 449 2.092 -8.122 1.705 1.00 15.00 N ATOM 0 H ASN A 449 1.040 -4.287 -0.851 1.00 15.00 H new ATOM 0 HA ASN A 449 3.154 -4.149 1.168 1.00 15.00 H new ATOM 0 HB2 ASN A 449 1.180 -5.439 1.690 1.00 15.00 H new ATOM 0 HB3 ASN A 449 1.232 -6.266 0.146 1.00 15.00 H new ATOM 0 HD21 ASN A 449 2.591 -8.894 2.146 1.00 15.00 H new ATOM 0 HD22 ASN A 449 1.134 -8.253 1.380 1.00 15.00 H new ATOM 284 N ASN A 450 5.024 -4.968 -0.183 1.00 15.00 N ATOM 285 CA ASN A 450 6.161 -5.319 -1.020 1.00 15.00 C ATOM 286 C ASN A 450 6.653 -6.708 -0.666 1.00 15.00 C ATOM 287 O ASN A 450 7.568 -7.238 -1.291 1.00 15.00 O ATOM 288 CB ASN A 450 7.296 -4.293 -0.875 1.00 15.00 C ATOM 289 CG ASN A 450 7.854 -4.206 0.535 1.00 15.00 C ATOM 290 OD1 ASN A 450 8.753 -4.956 0.911 1.00 15.00 O ATOM 291 ND2 ASN A 450 7.344 -3.269 1.317 1.00 15.00 N ATOM 0 H ASN A 450 5.271 -4.502 0.690 1.00 15.00 H new ATOM 0 HA ASN A 450 5.837 -5.310 -2.061 1.00 15.00 H new ATOM 0 HB2 ASN A 450 8.102 -4.554 -1.561 1.00 15.00 H new ATOM 0 HB3 ASN A 450 6.929 -3.311 -1.174 1.00 15.00 H new ATOM 0 HD21 ASN A 450 7.696 -3.150 2.267 1.00 15.00 H new ATOM 0 HD22 ASN A 450 6.599 -2.665 0.970 1.00 15.00 H new ATOM 298 N ARG A 451 6.030 -7.299 0.342 1.00 15.00 N ATOM 299 CA ARG A 451 6.384 -8.650 0.749 1.00 15.00 C ATOM 300 C ARG A 451 5.694 -9.689 -0.126 1.00 15.00 C ATOM 301 O ARG A 451 6.285 -10.708 -0.480 1.00 15.00 O ATOM 302 CB ARG A 451 6.040 -8.908 2.217 1.00 15.00 C ATOM 303 CG ARG A 451 6.739 -7.978 3.193 1.00 15.00 C ATOM 304 CD ARG A 451 8.236 -7.885 2.930 1.00 15.00 C ATOM 305 NE ARG A 451 8.870 -9.195 2.771 1.00 15.00 N ATOM 306 CZ ARG A 451 9.675 -9.748 3.675 1.00 15.00 C ATOM 307 NH1 ARG A 451 9.826 -9.193 4.871 1.00 15.00 N1+ ATOM 308 NH2 ARG A 451 10.301 -10.883 3.387 1.00 15.00 N ATOM 0 H ARG A 451 5.284 -6.869 0.889 1.00 15.00 H new ATOM 0 HA ARG A 451 7.463 -8.741 0.625 1.00 15.00 H new ATOM 0 HB2 ARG A 451 4.962 -8.811 2.348 1.00 15.00 H new ATOM 0 HB3 ARG A 451 6.300 -9.937 2.464 1.00 15.00 H new ATOM 0 HG2 ARG A 451 6.298 -6.984 3.124 1.00 15.00 H new ATOM 0 HG3 ARG A 451 6.572 -8.331 4.211 1.00 15.00 H new ATOM 0 HD2 ARG A 451 8.405 -7.294 2.030 1.00 15.00 H new ATOM 0 HD3 ARG A 451 8.712 -7.354 3.755 1.00 15.00 H new ATOM 0 HE ARG A 451 8.683 -9.716 1.914 1.00 15.00 H new ATOM 0 HH11 ARG A 451 9.323 -8.336 5.103 1.00 15.00 H new ATOM 0 HH12 ARG A 451 10.445 -9.623 5.558 1.00 15.00 H new ATOM 0 HH21 ARG A 451 10.163 -11.325 2.478 1.00 15.00 H new ATOM 0 HH22 ARG A 451 10.920 -11.313 4.075 1.00 15.00 H new ATOM 322 N THR A 452 4.433 -9.445 -0.445 1.00 15.00 N ATOM 323 CA THR A 452 3.638 -10.413 -1.185 1.00 15.00 C ATOM 324 C THR A 452 3.138 -9.835 -2.513 1.00 15.00 C ATOM 325 O THR A 452 2.459 -10.521 -3.280 1.00 15.00 O ATOM 326 CB THR A 452 2.448 -10.879 -0.321 1.00 15.00 C ATOM 327 OG1 THR A 452 2.893 -11.059 1.032 1.00 15.00 O ATOM 328 CG2 THR A 452 1.866 -12.188 -0.834 1.00 15.00 C ATOM 0 H THR A 452 3.938 -8.586 -0.204 1.00 15.00 H new ATOM 0 HA THR A 452 4.274 -11.267 -1.418 1.00 15.00 H new ATOM 0 HB THR A 452 1.670 -10.118 -0.371 1.00 15.00 H new ATOM 0 HG1 THR A 452 2.141 -11.354 1.587 1.00 15.00 H new ATOM 0 HG21 THR A 452 1.030 -12.487 -0.202 1.00 15.00 H new ATOM 0 HG22 THR A 452 1.517 -12.055 -1.858 1.00 15.00 H new ATOM 0 HG23 THR A 452 2.633 -12.962 -0.810 1.00 15.00 H new ATOM 336 N LEU A 453 3.493 -8.573 -2.782 1.00 15.00 N ATOM 337 CA LEU A 453 2.974 -7.846 -3.950 1.00 15.00 C ATOM 338 C LEU A 453 1.461 -7.702 -3.816 1.00 15.00 C ATOM 339 O LEU A 453 0.731 -7.585 -4.799 1.00 15.00 O ATOM 340 CB LEU A 453 3.340 -8.553 -5.269 1.00 15.00 C ATOM 341 CG LEU A 453 4.816 -8.471 -5.686 1.00 15.00 C ATOM 342 CD1 LEU A 453 5.685 -9.387 -4.837 1.00 15.00 C ATOM 343 CD2 LEU A 453 4.967 -8.807 -7.161 1.00 15.00 C ATOM 0 H LEU A 453 4.138 -8.032 -2.207 1.00 15.00 H new ATOM 0 HA LEU A 453 3.435 -6.859 -3.980 1.00 15.00 H new ATOM 0 HB2 LEU A 453 3.064 -9.604 -5.184 1.00 15.00 H new ATOM 0 HB3 LEU A 453 2.732 -8.127 -6.068 1.00 15.00 H new ATOM 0 HG LEU A 453 5.155 -7.448 -5.522 1.00 15.00 H new ATOM 0 HD11 LEU A 453 6.723 -9.304 -5.159 1.00 15.00 H new ATOM 0 HD12 LEU A 453 5.605 -9.096 -3.790 1.00 15.00 H new ATOM 0 HD13 LEU A 453 5.350 -10.418 -4.954 1.00 15.00 H new ATOM 0 HD21 LEU A 453 6.018 -8.745 -7.443 1.00 15.00 H new ATOM 0 HD22 LEU A 453 4.602 -9.818 -7.343 1.00 15.00 H new ATOM 0 HD23 LEU A 453 4.390 -8.100 -7.756 1.00 15.00 H new ATOM 355 N GLU A 454 1.028 -7.654 -2.568 1.00 15.00 N ATOM 356 CA GLU A 454 -0.382 -7.625 -2.213 1.00 15.00 C ATOM 357 C GLU A 454 -0.869 -6.183 -2.137 1.00 15.00 C ATOM 358 O GLU A 454 -0.202 -5.333 -1.561 1.00 15.00 O ATOM 359 CB GLU A 454 -0.545 -8.330 -0.862 1.00 15.00 C ATOM 360 CG GLU A 454 -1.945 -8.287 -0.283 1.00 15.00 C ATOM 361 CD GLU A 454 -2.024 -9.001 1.047 1.00 15.00 C ATOM 362 OE1 GLU A 454 -1.514 -8.460 2.046 1.00 15.00 O1- ATOM 363 OE2 GLU A 454 -2.576 -10.120 1.092 1.00 15.00 O ATOM 0 H GLU A 454 1.653 -7.634 -1.762 1.00 15.00 H new ATOM 0 HA GLU A 454 -0.979 -8.137 -2.968 1.00 15.00 H new ATOM 0 HB2 GLU A 454 -0.246 -9.372 -0.974 1.00 15.00 H new ATOM 0 HB3 GLU A 454 0.142 -7.877 -0.147 1.00 15.00 H new ATOM 0 HG2 GLU A 454 -2.255 -7.250 -0.158 1.00 15.00 H new ATOM 0 HG3 GLU A 454 -2.643 -8.746 -0.984 1.00 15.00 H new ATOM 370 N SER A 455 -2.025 -5.902 -2.714 1.00 15.00 N ATOM 371 CA SER A 455 -2.541 -4.546 -2.718 1.00 15.00 C ATOM 372 C SER A 455 -3.571 -4.375 -1.598 1.00 15.00 C ATOM 373 O SER A 455 -4.672 -4.922 -1.663 1.00 15.00 O ATOM 374 CB SER A 455 -3.152 -4.217 -4.088 1.00 15.00 C ATOM 375 OG SER A 455 -3.192 -2.817 -4.318 1.00 15.00 O ATOM 0 H SER A 455 -2.618 -6.588 -3.181 1.00 15.00 H new ATOM 0 HA SER A 455 -1.723 -3.849 -2.537 1.00 15.00 H new ATOM 0 HB2 SER A 455 -2.569 -4.699 -4.873 1.00 15.00 H new ATOM 0 HB3 SER A 455 -4.161 -4.625 -4.145 1.00 15.00 H new ATOM 0 HG SER A 455 -3.433 -2.646 -5.252 1.00 15.00 H new ATOM 381 N THR A 456 -3.192 -3.638 -0.563 1.00 15.00 N ATOM 382 CA THR A 456 -4.041 -3.445 0.603 1.00 15.00 C ATOM 383 C THR A 456 -4.614 -2.025 0.630 1.00 15.00 C ATOM 384 O THR A 456 -3.874 -1.043 0.647 1.00 15.00 O ATOM 385 CB THR A 456 -3.239 -3.703 1.895 1.00 15.00 C ATOM 386 OG1 THR A 456 -2.532 -4.944 1.784 1.00 15.00 O ATOM 387 CG2 THR A 456 -4.153 -3.749 3.107 1.00 15.00 C ATOM 0 H THR A 456 -2.293 -3.160 -0.508 1.00 15.00 H new ATOM 0 HA THR A 456 -4.866 -4.155 0.542 1.00 15.00 H new ATOM 0 HB THR A 456 -2.533 -2.883 2.027 1.00 15.00 H new ATOM 0 HG1 THR A 456 -2.022 -5.105 2.605 1.00 15.00 H new ATOM 0 HG21 THR A 456 -3.560 -3.932 4.003 1.00 15.00 H new ATOM 0 HG22 THR A 456 -4.675 -2.797 3.206 1.00 15.00 H new ATOM 0 HG23 THR A 456 -4.881 -4.551 2.983 1.00 15.00 H new ATOM 395 N TRP A 457 -5.935 -1.912 0.620 1.00 15.00 N ATOM 396 CA TRP A 457 -6.576 -0.602 0.584 1.00 15.00 C ATOM 397 C TRP A 457 -7.381 -0.343 1.851 1.00 15.00 C ATOM 398 O TRP A 457 -8.053 0.680 1.984 1.00 15.00 O ATOM 399 CB TRP A 457 -7.431 -0.479 -0.681 1.00 15.00 C ATOM 400 CG TRP A 457 -6.575 -0.500 -1.911 1.00 15.00 C ATOM 401 CD1 TRP A 457 -5.876 -1.567 -2.390 1.00 15.00 C ATOM 402 CD2 TRP A 457 -6.297 0.592 -2.796 1.00 15.00 C ATOM 403 NE1 TRP A 457 -5.161 -1.204 -3.498 1.00 15.00 N ATOM 404 CE2 TRP A 457 -5.404 0.111 -3.773 1.00 15.00 C ATOM 405 CE3 TRP A 457 -6.708 1.926 -2.857 1.00 15.00 C ATOM 406 CZ2 TRP A 457 -4.912 0.915 -4.795 1.00 15.00 C ATOM 407 CZ3 TRP A 457 -6.224 2.725 -3.878 1.00 15.00 C ATOM 408 CH2 TRP A 457 -5.330 2.218 -4.831 1.00 15.00 C ATOM 0 H TRP A 457 -6.580 -2.702 0.636 1.00 15.00 H new ATOM 0 HA TRP A 457 -5.806 0.169 0.548 1.00 15.00 H new ATOM 0 HB2 TRP A 457 -8.150 -1.298 -0.720 1.00 15.00 H new ATOM 0 HB3 TRP A 457 -8.004 0.447 -0.648 1.00 15.00 H new ATOM 0 HD1 TRP A 457 -5.885 -2.556 -1.957 1.00 15.00 H new ATOM 0 HE1 TRP A 457 -4.545 -1.817 -4.033 1.00 15.00 H new ATOM 0 HE3 TRP A 457 -7.390 2.326 -2.121 1.00 15.00 H new ATOM 0 HZ2 TRP A 457 -4.226 0.526 -5.533 1.00 15.00 H new ATOM 0 HZ3 TRP A 457 -6.540 3.756 -3.941 1.00 15.00 H new ATOM 0 HH2 TRP A 457 -4.963 2.869 -5.610 1.00 15.00 H new ATOM 419 N GLU A 458 -7.303 -1.279 2.780 1.00 15.00 N ATOM 420 CA GLU A 458 -7.840 -1.081 4.114 1.00 15.00 C ATOM 421 C GLU A 458 -6.706 -1.219 5.117 1.00 15.00 C ATOM 422 O GLU A 458 -6.028 -2.244 5.136 1.00 15.00 O ATOM 423 CB GLU A 458 -8.944 -2.096 4.408 1.00 15.00 C ATOM 424 CG GLU A 458 -9.698 -1.808 5.694 1.00 15.00 C ATOM 425 CD GLU A 458 -10.286 -0.413 5.708 1.00 15.00 C ATOM 426 OE1 GLU A 458 -11.352 -0.206 5.093 1.00 15.00 O ATOM 427 OE2 GLU A 458 -9.683 0.488 6.327 1.00 15.00 O1- ATOM 0 H GLU A 458 -6.869 -2.190 2.633 1.00 15.00 H new ATOM 0 HA GLU A 458 -8.279 -0.086 4.189 1.00 15.00 H new ATOM 0 HB2 GLU A 458 -9.649 -2.107 3.577 1.00 15.00 H new ATOM 0 HB3 GLU A 458 -8.506 -3.092 4.467 1.00 15.00 H new ATOM 0 HG2 GLU A 458 -10.497 -2.539 5.817 1.00 15.00 H new ATOM 0 HG3 GLU A 458 -9.025 -1.926 6.543 1.00 15.00 H new ATOM 434 N LYS A 459 -6.486 -0.197 5.936 1.00 15.00 N ATOM 435 CA LYS A 459 -5.372 -0.216 6.878 1.00 15.00 C ATOM 436 C LYS A 459 -5.528 -1.362 7.869 1.00 15.00 C ATOM 437 O LYS A 459 -6.558 -1.478 8.535 1.00 15.00 O ATOM 438 CB LYS A 459 -5.255 1.108 7.640 1.00 15.00 C ATOM 439 CG LYS A 459 -5.193 2.330 6.742 1.00 15.00 C ATOM 440 CD LYS A 459 -4.389 3.461 7.371 1.00 15.00 C ATOM 441 CE LYS A 459 -2.904 3.124 7.414 1.00 15.00 C ATOM 442 NZ LYS A 459 -2.080 4.257 7.912 1.00 15.00 N1+ ATOM 0 H LYS A 459 -7.057 0.647 5.968 1.00 15.00 H new ATOM 0 HA LYS A 459 -4.460 -0.360 6.298 1.00 15.00 H new ATOM 0 HB2 LYS A 459 -6.108 1.206 8.312 1.00 15.00 H new ATOM 0 HB3 LYS A 459 -4.360 1.080 8.262 1.00 15.00 H new ATOM 0 HG2 LYS A 459 -4.746 2.055 5.787 1.00 15.00 H new ATOM 0 HG3 LYS A 459 -6.205 2.677 6.532 1.00 15.00 H new ATOM 0 HD2 LYS A 459 -4.540 4.378 6.802 1.00 15.00 H new ATOM 0 HD3 LYS A 459 -4.751 3.650 8.382 1.00 15.00 H new ATOM 0 HE2 LYS A 459 -2.750 2.256 8.056 1.00 15.00 H new ATOM 0 HE3 LYS A 459 -2.568 2.846 6.415 1.00 15.00 H new ATOM 0 HZ1 LYS A 459 -1.235 4.360 7.315 1.00 15.00 H new ATOM 0 HZ2 LYS A 459 -2.638 5.134 7.877 1.00 15.00 H new ATOM 0 HZ3 LYS A 459 -1.790 4.070 8.893 1.00 15.00 H new ATOM 456 N PRO A 460 -4.515 -2.232 7.965 1.00 15.00 N ATOM 457 CA PRO A 460 -4.520 -3.342 8.916 1.00 15.00 C ATOM 458 C PRO A 460 -4.423 -2.846 10.357 1.00 15.00 C ATOM 459 O PRO A 460 -3.298 -2.611 10.837 1.00 15.00 O ATOM 460 CB PRO A 460 -3.282 -4.158 8.533 1.00 15.00 C ATOM 461 CG PRO A 460 -2.388 -3.200 7.824 1.00 15.00 C ATOM 462 CD PRO A 460 -3.290 -2.206 7.147 1.00 15.00 C ATOM 463 OXT PRO A 460 -5.476 -2.674 11.003 1.00 15.00 O ATOM 0 HA PRO A 460 -5.442 -3.922 8.871 1.00 15.00 H new ATOM 0 HB2 PRO A 460 -2.795 -4.572 9.416 1.00 15.00 H new ATOM 0 HB3 PRO A 460 -3.547 -4.998 7.891 1.00 15.00 H new ATOM 0 HG2 PRO A 460 -1.717 -2.703 8.524 1.00 15.00 H new ATOM 0 HG3 PRO A 460 -1.763 -3.717 7.096 1.00 15.00 H new ATOM 0 HD2 PRO A 460 -2.845 -1.211 7.125 1.00 15.00 H new ATOM 0 HD3 PRO A 460 -3.492 -2.488 6.114 1.00 15.00 H new TER 471 PRO A 460