USER MOD reduce.3.24.130724 H: found=0, std=0, add=269, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 270 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 461 GLN : amide:sc= -0.544 K(o=-0.33,f=-3.3) USER MOD Set 1.2: A 464 LYS NZ :NH3+ -169:sc= 0.209 (180deg=0) USER MOD Set 2.1: A 449 ASN : amide:sc= 0.204! C(o=0.74!,f=-14!) USER MOD Set 2.2: A 452 THR OG1 : rot -39:sc= 0.533 USER MOD Single : A 433 SER OG : rot 27:sc= 0.0522 USER MOD Single : A 436 THR OG1 : rot 80:sc= 0.149 USER MOD Single : A 439 LYS NZ :NH3+ -178:sc= 1.02 (180deg=0.932) USER MOD Single : A 440 THR OG1 : rot -75:sc= 0.0312 USER MOD Single : A 444 LYS NZ :NH3+ -157:sc= 1.21 (180deg=1.16) USER MOD Single : A 445 THR OG1 : rot 180:sc= 0 USER MOD Single : A 446 TYR OH : rot 180:sc= -1.97! USER MOD Single : A 447 TYR OH : rot -15:sc= -1.6! USER MOD Single : A 448 TYR OH : rot 180:sc= 0 USER MOD Single : A 450 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 455 SER OG : rot 180:sc= 0 USER MOD Single : A 456 THR OG1 : rot 140:sc= -0.641 USER MOD Single : A 459 LYS NZ :NH3+ -175:sc= 1.06 (180deg=0.984) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 432 0.784 11.192 -8.799 1.00 15.00 N ATOM 2 CA VAL A 432 1.830 10.144 -8.784 1.00 15.00 C ATOM 3 C VAL A 432 1.303 8.871 -8.131 1.00 15.00 C ATOM 4 O VAL A 432 0.225 8.870 -7.534 1.00 15.00 O ATOM 5 CB VAL A 432 3.103 10.602 -8.031 1.00 15.00 C ATOM 6 CG1 VAL A 432 3.765 11.766 -8.747 1.00 15.00 C ATOM 7 CG2 VAL A 432 2.779 10.976 -6.592 1.00 15.00 C ATOM 0 HA VAL A 432 2.094 9.950 -9.824 1.00 15.00 H new ATOM 0 HB VAL A 432 3.802 9.766 -8.017 1.00 15.00 H new ATOM 0 HG11 VAL A 432 4.657 12.070 -8.199 1.00 15.00 H new ATOM 0 HG12 VAL A 432 4.045 11.461 -9.755 1.00 15.00 H new ATOM 0 HG13 VAL A 432 3.069 12.603 -8.801 1.00 15.00 H new ATOM 0 HG21 VAL A 432 3.690 11.294 -6.085 1.00 15.00 H new ATOM 0 HG22 VAL A 432 2.055 11.790 -6.582 1.00 15.00 H new ATOM 0 HG23 VAL A 432 2.360 10.112 -6.077 1.00 15.00 H new ATOM 17 N SER A 433 2.059 7.791 -8.260 1.00 15.00 N ATOM 18 CA SER A 433 1.703 6.522 -7.647 1.00 15.00 C ATOM 19 C SER A 433 2.960 5.705 -7.357 1.00 15.00 C ATOM 20 O SER A 433 3.789 5.497 -8.241 1.00 15.00 O ATOM 21 CB SER A 433 0.757 5.749 -8.572 1.00 15.00 C ATOM 22 OG SER A 433 1.258 5.704 -9.900 1.00 15.00 O ATOM 0 H SER A 433 2.931 7.770 -8.789 1.00 15.00 H new ATOM 0 HA SER A 433 1.193 6.710 -6.702 1.00 15.00 H new ATOM 0 HB2 SER A 433 0.625 4.734 -8.196 1.00 15.00 H new ATOM 0 HB3 SER A 433 -0.226 6.221 -8.567 1.00 15.00 H new ATOM 0 HG SER A 433 2.236 5.769 -9.883 1.00 15.00 H new ATOM 28 N GLU A 434 3.108 5.263 -6.114 1.00 15.00 N ATOM 29 CA GLU A 434 4.265 4.462 -5.728 1.00 15.00 C ATOM 30 C GLU A 434 3.865 3.455 -4.654 1.00 15.00 C ATOM 31 O GLU A 434 4.693 2.990 -3.870 1.00 15.00 O ATOM 32 CB GLU A 434 5.378 5.372 -5.208 1.00 15.00 C ATOM 33 CG GLU A 434 6.753 4.725 -5.234 1.00 15.00 C ATOM 34 CD GLU A 434 7.224 4.426 -6.641 1.00 15.00 C ATOM 35 OE1 GLU A 434 7.854 5.312 -7.253 1.00 15.00 O1- ATOM 36 OE2 GLU A 434 6.960 3.319 -7.144 1.00 15.00 O ATOM 0 H GLU A 434 2.446 5.444 -5.359 1.00 15.00 H new ATOM 0 HA GLU A 434 4.631 3.920 -6.600 1.00 15.00 H new ATOM 0 HB2 GLU A 434 5.402 6.282 -5.808 1.00 15.00 H new ATOM 0 HB3 GLU A 434 5.145 5.670 -4.186 1.00 15.00 H new ATOM 0 HG2 GLU A 434 7.471 5.384 -4.746 1.00 15.00 H new ATOM 0 HG3 GLU A 434 6.727 3.800 -4.658 1.00 15.00 H new ATOM 43 N TRP A 435 2.590 3.109 -4.636 1.00 15.00 N ATOM 44 CA TRP A 435 2.074 2.169 -3.656 1.00 15.00 C ATOM 45 C TRP A 435 1.997 0.774 -4.253 1.00 15.00 C ATOM 46 O TRP A 435 1.312 0.552 -5.249 1.00 15.00 O ATOM 47 CB TRP A 435 0.689 2.603 -3.168 1.00 15.00 C ATOM 48 CG TRP A 435 0.684 3.942 -2.496 1.00 15.00 C ATOM 49 CD1 TRP A 435 0.578 5.162 -3.100 1.00 15.00 C ATOM 50 CD2 TRP A 435 0.785 4.199 -1.091 1.00 15.00 C ATOM 51 NE1 TRP A 435 0.615 6.159 -2.160 1.00 15.00 N ATOM 52 CE2 TRP A 435 0.738 5.595 -0.917 1.00 15.00 C ATOM 53 CE3 TRP A 435 0.909 3.382 0.037 1.00 15.00 C ATOM 54 CZ2 TRP A 435 0.812 6.191 0.341 1.00 15.00 C ATOM 55 CZ3 TRP A 435 0.985 3.975 1.282 1.00 15.00 C ATOM 56 CH2 TRP A 435 0.936 5.366 1.427 1.00 15.00 C ATOM 0 H TRP A 435 1.892 3.465 -5.289 1.00 15.00 H new ATOM 0 HA TRP A 435 2.755 2.155 -2.805 1.00 15.00 H new ATOM 0 HB2 TRP A 435 0.005 2.629 -4.017 1.00 15.00 H new ATOM 0 HB3 TRP A 435 0.307 1.855 -2.473 1.00 15.00 H new ATOM 0 HD1 TRP A 435 0.479 5.319 -4.164 1.00 15.00 H new ATOM 0 HE1 TRP A 435 0.560 7.159 -2.354 1.00 15.00 H new ATOM 0 HE3 TRP A 435 0.945 2.307 -0.063 1.00 15.00 H new ATOM 0 HZ2 TRP A 435 0.773 7.264 0.455 1.00 15.00 H new ATOM 0 HZ3 TRP A 435 1.084 3.354 2.160 1.00 15.00 H new ATOM 0 HH2 TRP A 435 0.997 5.798 2.415 1.00 15.00 H new ATOM 67 N THR A 436 2.699 -0.158 -3.637 1.00 15.00 N ATOM 68 CA THR A 436 2.696 -1.534 -4.087 1.00 15.00 C ATOM 69 C THR A 436 1.580 -2.298 -3.391 1.00 15.00 C ATOM 70 O THR A 436 1.636 -2.543 -2.185 1.00 15.00 O ATOM 71 CB THR A 436 4.043 -2.219 -3.793 1.00 15.00 C ATOM 72 OG1 THR A 436 5.121 -1.424 -4.303 1.00 15.00 O ATOM 73 CG2 THR A 436 4.097 -3.608 -4.415 1.00 15.00 C ATOM 0 H THR A 436 3.282 0.016 -2.818 1.00 15.00 H new ATOM 0 HA THR A 436 2.535 -1.538 -5.165 1.00 15.00 H new ATOM 0 HB THR A 436 4.142 -2.318 -2.712 1.00 15.00 H new ATOM 0 HG1 THR A 436 5.316 -0.696 -3.676 1.00 15.00 H new ATOM 0 HG21 THR A 436 5.059 -4.069 -4.192 1.00 15.00 H new ATOM 0 HG22 THR A 436 3.296 -4.222 -4.004 1.00 15.00 H new ATOM 0 HG23 THR A 436 3.975 -3.528 -5.495 1.00 15.00 H new ATOM 81 N GLU A 437 0.562 -2.645 -4.157 1.00 15.00 N ATOM 82 CA GLU A 437 -0.593 -3.350 -3.634 1.00 15.00 C ATOM 83 C GLU A 437 -0.365 -4.854 -3.728 1.00 15.00 C ATOM 84 O GLU A 437 -0.092 -5.385 -4.807 1.00 15.00 O ATOM 85 CB GLU A 437 -1.842 -2.921 -4.418 1.00 15.00 C ATOM 86 CG GLU A 437 -3.139 -3.586 -3.979 1.00 15.00 C ATOM 87 CD GLU A 437 -3.410 -4.884 -4.709 1.00 15.00 C ATOM 88 OE1 GLU A 437 -3.888 -4.831 -5.864 1.00 15.00 O ATOM 89 OE2 GLU A 437 -3.157 -5.959 -4.137 1.00 15.00 O1- ATOM 0 H GLU A 437 0.513 -2.447 -5.156 1.00 15.00 H new ATOM 0 HA GLU A 437 -0.742 -3.100 -2.583 1.00 15.00 H new ATOM 0 HB2 GLU A 437 -1.956 -1.841 -4.326 1.00 15.00 H new ATOM 0 HB3 GLU A 437 -1.681 -3.136 -5.474 1.00 15.00 H new ATOM 0 HG2 GLU A 437 -3.098 -3.779 -2.907 1.00 15.00 H new ATOM 0 HG3 GLU A 437 -3.969 -2.900 -4.148 1.00 15.00 H new ATOM 96 N ARG A 438 -0.459 -5.531 -2.595 1.00 15.00 N ATOM 97 CA ARG A 438 -0.241 -6.965 -2.546 1.00 15.00 C ATOM 98 C ARG A 438 -1.121 -7.611 -1.481 1.00 15.00 C ATOM 99 O ARG A 438 -1.210 -7.119 -0.352 1.00 15.00 O ATOM 100 CB ARG A 438 1.235 -7.254 -2.256 1.00 15.00 C ATOM 101 CG ARG A 438 1.539 -8.729 -2.060 1.00 15.00 C ATOM 102 CD ARG A 438 3.010 -8.967 -1.761 1.00 15.00 C ATOM 103 NE ARG A 438 3.244 -10.323 -1.268 1.00 15.00 N ATOM 104 CZ ARG A 438 4.375 -10.736 -0.704 1.00 15.00 C ATOM 105 NH1 ARG A 438 5.418 -9.919 -0.599 1.00 15.00 N1+ ATOM 106 NH2 ARG A 438 4.457 -11.975 -0.243 1.00 15.00 N ATOM 0 H ARG A 438 -0.686 -5.108 -1.695 1.00 15.00 H new ATOM 0 HA ARG A 438 -0.509 -7.391 -3.513 1.00 15.00 H new ATOM 0 HB2 ARG A 438 1.840 -6.873 -3.079 1.00 15.00 H new ATOM 0 HB3 ARG A 438 1.535 -6.708 -1.361 1.00 15.00 H new ATOM 0 HG2 ARG A 438 0.934 -9.119 -1.242 1.00 15.00 H new ATOM 0 HG3 ARG A 438 1.256 -9.281 -2.957 1.00 15.00 H new ATOM 0 HD2 ARG A 438 3.597 -8.801 -2.664 1.00 15.00 H new ATOM 0 HD3 ARG A 438 3.353 -8.245 -1.020 1.00 15.00 H new ATOM 0 HE ARG A 438 2.487 -11.000 -1.363 1.00 15.00 H new ATOM 0 HH11 ARG A 438 5.356 -8.964 -0.953 1.00 15.00 H new ATOM 0 HH12 ARG A 438 6.281 -10.247 -0.164 1.00 15.00 H new ATOM 0 HH21 ARG A 438 3.657 -12.603 -0.322 1.00 15.00 H new ATOM 0 HH22 ARG A 438 5.320 -12.301 0.191 1.00 15.00 H new ATOM 120 N LYS A 439 -1.760 -8.717 -1.839 1.00 15.00 N ATOM 121 CA LYS A 439 -2.554 -9.479 -0.889 1.00 15.00 C ATOM 122 C LYS A 439 -1.692 -10.525 -0.197 1.00 15.00 C ATOM 123 O LYS A 439 -1.017 -11.324 -0.848 1.00 15.00 O ATOM 124 CB LYS A 439 -3.745 -10.167 -1.564 1.00 15.00 C ATOM 125 CG LYS A 439 -4.980 -9.289 -1.722 1.00 15.00 C ATOM 126 CD LYS A 439 -4.817 -8.261 -2.825 1.00 15.00 C ATOM 127 CE LYS A 439 -4.583 -8.925 -4.171 1.00 15.00 C ATOM 128 NZ LYS A 439 -4.434 -7.929 -5.260 1.00 15.00 N1+ ATOM 0 H LYS A 439 -1.743 -9.105 -2.782 1.00 15.00 H new ATOM 0 HA LYS A 439 -2.940 -8.774 -0.153 1.00 15.00 H new ATOM 0 HB2 LYS A 439 -3.435 -10.516 -2.549 1.00 15.00 H new ATOM 0 HB3 LYS A 439 -4.015 -11.049 -0.983 1.00 15.00 H new ATOM 0 HG2 LYS A 439 -5.844 -9.917 -1.938 1.00 15.00 H new ATOM 0 HG3 LYS A 439 -5.184 -8.779 -0.780 1.00 15.00 H new ATOM 0 HD2 LYS A 439 -5.708 -7.636 -2.876 1.00 15.00 H new ATOM 0 HD3 LYS A 439 -3.979 -7.604 -2.591 1.00 15.00 H new ATOM 0 HE2 LYS A 439 -3.687 -9.544 -4.120 1.00 15.00 H new ATOM 0 HE3 LYS A 439 -5.417 -9.589 -4.398 1.00 15.00 H new ATOM 0 HZ1 LYS A 439 -4.310 -8.422 -6.167 1.00 15.00 H new ATOM 0 HZ2 LYS A 439 -5.285 -7.333 -5.304 1.00 15.00 H new ATOM 0 HZ3 LYS A 439 -3.603 -7.333 -5.074 1.00 15.00 H new ATOM 142 N THR A 440 -1.730 -10.512 1.118 1.00 15.00 N ATOM 143 CA THR A 440 -0.997 -11.462 1.926 1.00 15.00 C ATOM 144 C THR A 440 -1.875 -12.686 2.187 1.00 15.00 C ATOM 145 O THR A 440 -3.099 -12.562 2.257 1.00 15.00 O ATOM 146 CB THR A 440 -0.602 -10.807 3.260 1.00 15.00 C ATOM 147 OG1 THR A 440 -0.426 -9.401 3.058 1.00 15.00 O ATOM 148 CG2 THR A 440 0.687 -11.399 3.808 1.00 15.00 C ATOM 0 H THR A 440 -2.273 -9.839 1.659 1.00 15.00 H new ATOM 0 HA THR A 440 -0.094 -11.771 1.400 1.00 15.00 H new ATOM 0 HB THR A 440 -1.397 -10.993 3.982 1.00 15.00 H new ATOM 0 HG1 THR A 440 0.422 -9.241 2.593 1.00 15.00 H new ATOM 0 HG21 THR A 440 0.938 -10.914 4.751 1.00 15.00 H new ATOM 0 HG22 THR A 440 0.555 -12.468 3.974 1.00 15.00 H new ATOM 0 HG23 THR A 440 1.494 -11.240 3.092 1.00 15.00 H new ATOM 156 N ALA A 441 -1.256 -13.861 2.320 1.00 15.00 N ATOM 157 CA ALA A 441 -1.991 -15.118 2.510 1.00 15.00 C ATOM 158 C ALA A 441 -2.889 -15.084 3.749 1.00 15.00 C ATOM 159 O ALA A 441 -3.810 -15.888 3.881 1.00 15.00 O ATOM 160 CB ALA A 441 -1.018 -16.282 2.603 1.00 15.00 C ATOM 0 H ALA A 441 -0.242 -13.970 2.300 1.00 15.00 H new ATOM 0 HA ALA A 441 -2.639 -15.249 1.643 1.00 15.00 H new ATOM 0 HB1 ALA A 441 -1.573 -17.210 2.744 1.00 15.00 H new ATOM 0 HB2 ALA A 441 -0.435 -16.344 1.684 1.00 15.00 H new ATOM 0 HB3 ALA A 441 -0.347 -16.129 3.448 1.00 15.00 H new ATOM 166 N ASP A 442 -2.614 -14.146 4.648 1.00 15.00 N ATOM 167 CA ASP A 442 -3.403 -13.982 5.868 1.00 15.00 C ATOM 168 C ASP A 442 -4.753 -13.318 5.566 1.00 15.00 C ATOM 169 O ASP A 442 -5.616 -13.203 6.437 1.00 15.00 O ATOM 170 CB ASP A 442 -2.608 -13.149 6.881 1.00 15.00 C ATOM 171 CG ASP A 442 -3.330 -12.956 8.199 1.00 15.00 C ATOM 172 OD1 ASP A 442 -3.383 -13.912 9.001 1.00 15.00 O1- ATOM 173 OD2 ASP A 442 -3.831 -11.841 8.447 1.00 15.00 O ATOM 0 H ASP A 442 -1.845 -13.482 4.556 1.00 15.00 H new ATOM 0 HA ASP A 442 -3.606 -14.966 6.290 1.00 15.00 H new ATOM 0 HB2 ASP A 442 -1.650 -13.635 7.068 1.00 15.00 H new ATOM 0 HB3 ASP A 442 -2.391 -12.173 6.447 1.00 15.00 H new ATOM 178 N GLY A 443 -4.931 -12.891 4.320 1.00 15.00 N ATOM 179 CA GLY A 443 -6.156 -12.217 3.933 1.00 15.00 C ATOM 180 C GLY A 443 -6.081 -10.730 4.194 1.00 15.00 C ATOM 181 O GLY A 443 -7.036 -10.123 4.672 1.00 15.00 O ATOM 0 H GLY A 443 -4.248 -13.000 3.571 1.00 15.00 H new ATOM 0 HA2 GLY A 443 -6.349 -12.392 2.875 1.00 15.00 H new ATOM 0 HA3 GLY A 443 -6.995 -12.642 4.484 1.00 15.00 H new ATOM 185 N LYS A 444 -4.934 -10.146 3.881 1.00 15.00 N ATOM 186 CA LYS A 444 -4.688 -8.733 4.144 1.00 15.00 C ATOM 187 C LYS A 444 -4.244 -8.026 2.872 1.00 15.00 C ATOM 188 O LYS A 444 -3.513 -8.593 2.067 1.00 15.00 O ATOM 189 CB LYS A 444 -3.602 -8.578 5.211 1.00 15.00 C ATOM 190 CG LYS A 444 -3.987 -9.114 6.582 1.00 15.00 C ATOM 191 CD LYS A 444 -5.141 -8.328 7.185 1.00 15.00 C ATOM 192 CE LYS A 444 -5.417 -8.747 8.621 1.00 15.00 C ATOM 193 NZ LYS A 444 -5.866 -10.161 8.723 1.00 15.00 N1+ ATOM 0 H LYS A 444 -4.152 -10.632 3.441 1.00 15.00 H new ATOM 0 HA LYS A 444 -5.615 -8.284 4.499 1.00 15.00 H new ATOM 0 HB2 LYS A 444 -2.702 -9.092 4.873 1.00 15.00 H new ATOM 0 HB3 LYS A 444 -3.350 -7.522 5.305 1.00 15.00 H new ATOM 0 HG2 LYS A 444 -4.266 -10.164 6.498 1.00 15.00 H new ATOM 0 HG3 LYS A 444 -3.125 -9.065 7.248 1.00 15.00 H new ATOM 0 HD2 LYS A 444 -4.911 -7.263 7.154 1.00 15.00 H new ATOM 0 HD3 LYS A 444 -6.037 -8.478 6.583 1.00 15.00 H new ATOM 0 HE2 LYS A 444 -4.514 -8.612 9.216 1.00 15.00 H new ATOM 0 HE3 LYS A 444 -6.180 -8.095 9.047 1.00 15.00 H new ATOM 0 HZ1 LYS A 444 -6.400 -10.293 9.606 1.00 15.00 H new ATOM 0 HZ2 LYS A 444 -6.475 -10.391 7.912 1.00 15.00 H new ATOM 0 HZ3 LYS A 444 -5.037 -10.789 8.722 1.00 15.00 H new ATOM 207 N THR A 445 -4.671 -6.789 2.699 1.00 15.00 N ATOM 208 CA THR A 445 -4.223 -5.987 1.574 1.00 15.00 C ATOM 209 C THR A 445 -3.340 -4.855 2.078 1.00 15.00 C ATOM 210 O THR A 445 -3.836 -3.864 2.616 1.00 15.00 O ATOM 211 CB THR A 445 -5.414 -5.413 0.784 1.00 15.00 C ATOM 212 OG1 THR A 445 -6.322 -6.469 0.452 1.00 15.00 O ATOM 213 CG2 THR A 445 -4.945 -4.725 -0.490 1.00 15.00 C ATOM 0 H THR A 445 -5.327 -6.317 3.322 1.00 15.00 H new ATOM 0 HA THR A 445 -3.654 -6.628 0.901 1.00 15.00 H new ATOM 0 HB THR A 445 -5.916 -4.674 1.408 1.00 15.00 H new ATOM 0 HG1 THR A 445 -7.080 -6.103 -0.049 1.00 15.00 H new ATOM 0 HG21 THR A 445 -5.806 -4.329 -1.028 1.00 15.00 H new ATOM 0 HG22 THR A 445 -4.270 -3.908 -0.235 1.00 15.00 H new ATOM 0 HG23 THR A 445 -4.423 -5.444 -1.121 1.00 15.00 H new ATOM 221 N TYR A 446 -2.035 -5.021 1.942 1.00 15.00 N ATOM 222 CA TYR A 446 -1.099 -4.041 2.459 1.00 15.00 C ATOM 223 C TYR A 446 -0.434 -3.295 1.312 1.00 15.00 C ATOM 224 O TYR A 446 -0.055 -3.889 0.300 1.00 15.00 O ATOM 225 CB TYR A 446 -0.055 -4.717 3.367 1.00 15.00 C ATOM 226 CG TYR A 446 1.064 -5.437 2.644 1.00 15.00 C ATOM 227 CD1 TYR A 446 0.923 -6.754 2.229 1.00 15.00 C ATOM 228 CD2 TYR A 446 2.270 -4.795 2.391 1.00 15.00 C ATOM 229 CE1 TYR A 446 1.953 -7.411 1.584 1.00 15.00 C ATOM 230 CE2 TYR A 446 3.303 -5.442 1.745 1.00 15.00 C ATOM 231 CZ TYR A 446 3.141 -6.749 1.342 1.00 15.00 C ATOM 232 OH TYR A 446 4.172 -7.396 0.700 1.00 15.00 O ATOM 0 H TYR A 446 -1.603 -5.821 1.480 1.00 15.00 H new ATOM 0 HA TYR A 446 -1.644 -3.316 3.064 1.00 15.00 H new ATOM 0 HB2 TYR A 446 0.383 -3.959 4.016 1.00 15.00 H new ATOM 0 HB3 TYR A 446 -0.567 -5.431 4.012 1.00 15.00 H new ATOM 0 HD1 TYR A 446 -0.006 -7.273 2.413 1.00 15.00 H new ATOM 0 HD2 TYR A 446 2.401 -3.770 2.706 1.00 15.00 H new ATOM 0 HE1 TYR A 446 1.830 -8.437 1.271 1.00 15.00 H new ATOM 0 HE2 TYR A 446 4.233 -4.927 1.556 1.00 15.00 H new ATOM 0 HH TYR A 446 4.934 -6.787 0.609 1.00 15.00 H new ATOM 242 N TYR A 447 -0.301 -1.991 1.476 1.00 15.00 N ATOM 243 CA TYR A 447 0.320 -1.150 0.470 1.00 15.00 C ATOM 244 C TYR A 447 1.737 -0.785 0.882 1.00 15.00 C ATOM 245 O TYR A 447 1.945 -0.100 1.885 1.00 15.00 O ATOM 246 CB TYR A 447 -0.506 0.117 0.247 1.00 15.00 C ATOM 247 CG TYR A 447 -1.828 -0.129 -0.446 1.00 15.00 C ATOM 248 CD1 TYR A 447 -2.950 -0.539 0.266 1.00 15.00 C ATOM 249 CD2 TYR A 447 -1.955 0.055 -1.816 1.00 15.00 C ATOM 250 CE1 TYR A 447 -4.158 -0.760 -0.370 1.00 15.00 C ATOM 251 CE2 TYR A 447 -3.158 -0.162 -2.458 1.00 15.00 C ATOM 252 CZ TYR A 447 -4.255 -0.569 -1.733 1.00 15.00 C ATOM 253 OH TYR A 447 -5.454 -0.781 -2.375 1.00 15.00 O ATOM 0 H TYR A 447 -0.618 -1.488 2.305 1.00 15.00 H new ATOM 0 HA TYR A 447 0.361 -1.709 -0.465 1.00 15.00 H new ATOM 0 HB2 TYR A 447 -0.694 0.591 1.210 1.00 15.00 H new ATOM 0 HB3 TYR A 447 0.079 0.821 -0.346 1.00 15.00 H new ATOM 0 HD1 TYR A 447 -2.877 -0.687 1.333 1.00 15.00 H new ATOM 0 HD2 TYR A 447 -1.097 0.374 -2.390 1.00 15.00 H new ATOM 0 HE1 TYR A 447 -5.020 -1.080 0.197 1.00 15.00 H new ATOM 0 HE2 TYR A 447 -3.238 -0.013 -3.525 1.00 15.00 H new ATOM 0 HH TYR A 447 -6.056 -1.283 -1.787 1.00 15.00 H new ATOM 263 N TYR A 448 2.708 -1.265 0.124 1.00 15.00 N ATOM 264 CA TYR A 448 4.104 -0.956 0.391 1.00 15.00 C ATOM 265 C TYR A 448 4.554 0.197 -0.499 1.00 15.00 C ATOM 266 O TYR A 448 4.709 0.038 -1.707 1.00 15.00 O ATOM 267 CB TYR A 448 4.983 -2.191 0.162 1.00 15.00 C ATOM 268 CG TYR A 448 6.426 -2.004 0.576 1.00 15.00 C ATOM 269 CD1 TYR A 448 6.819 -2.195 1.895 1.00 15.00 C ATOM 270 CD2 TYR A 448 7.395 -1.643 -0.352 1.00 15.00 C ATOM 271 CE1 TYR A 448 8.137 -2.030 2.276 1.00 15.00 C ATOM 272 CE2 TYR A 448 8.714 -1.476 0.023 1.00 15.00 C ATOM 273 CZ TYR A 448 9.081 -1.671 1.338 1.00 15.00 C ATOM 274 OH TYR A 448 10.394 -1.510 1.715 1.00 15.00 O ATOM 0 H TYR A 448 2.556 -1.871 -0.682 1.00 15.00 H new ATOM 0 HA TYR A 448 4.208 -0.658 1.434 1.00 15.00 H new ATOM 0 HB2 TYR A 448 4.563 -3.031 0.715 1.00 15.00 H new ATOM 0 HB3 TYR A 448 4.950 -2.457 -0.895 1.00 15.00 H new ATOM 0 HD1 TYR A 448 6.083 -2.477 2.634 1.00 15.00 H new ATOM 0 HD2 TYR A 448 7.112 -1.490 -1.383 1.00 15.00 H new ATOM 0 HE1 TYR A 448 8.426 -2.182 3.305 1.00 15.00 H new ATOM 0 HE2 TYR A 448 9.455 -1.194 -0.711 1.00 15.00 H new ATOM 0 HH TYR A 448 10.930 -1.258 0.934 1.00 15.00 H new ATOM 284 N ASN A 449 4.730 1.359 0.098 1.00 15.00 N ATOM 285 CA ASN A 449 5.098 2.555 -0.643 1.00 15.00 C ATOM 286 C ASN A 449 6.614 2.694 -0.730 1.00 15.00 C ATOM 287 O ASN A 449 7.308 2.649 0.286 1.00 15.00 O ATOM 288 CB ASN A 449 4.507 3.786 0.033 1.00 15.00 C ATOM 289 CG ASN A 449 4.793 5.048 -0.741 1.00 15.00 C ATOM 290 OD1 ASN A 449 5.850 5.644 -0.595 1.00 15.00 O ATOM 291 ND2 ASN A 449 3.851 5.466 -1.566 1.00 15.00 N ATOM 0 H ASN A 449 4.624 1.503 1.102 1.00 15.00 H new ATOM 0 HA ASN A 449 4.699 2.469 -1.654 1.00 15.00 H new ATOM 0 HB2 ASN A 449 3.429 3.660 0.136 1.00 15.00 H new ATOM 0 HB3 ASN A 449 4.915 3.878 1.040 1.00 15.00 H new ATOM 0 HD21 ASN A 449 3.991 6.316 -2.111 1.00 15.00 H new ATOM 0 HD22 ASN A 449 2.983 4.938 -1.658 1.00 15.00 H new ATOM 298 N ASN A 450 7.119 2.897 -1.941 1.00 15.00 N ATOM 299 CA ASN A 450 8.561 2.979 -2.164 1.00 15.00 C ATOM 300 C ASN A 450 9.058 4.421 -2.281 1.00 15.00 C ATOM 301 O ASN A 450 10.258 4.646 -2.430 1.00 15.00 O ATOM 302 CB ASN A 450 8.954 2.202 -3.425 1.00 15.00 C ATOM 303 CG ASN A 450 8.868 0.703 -3.243 1.00 15.00 C ATOM 304 OD1 ASN A 450 7.814 0.099 -3.433 1.00 15.00 O ATOM 305 ND2 ASN A 450 9.988 0.085 -2.895 1.00 15.00 N ATOM 0 H ASN A 450 6.554 3.008 -2.783 1.00 15.00 H new ATOM 0 HA ASN A 450 9.036 2.534 -1.289 1.00 15.00 H new ATOM 0 HB2 ASN A 450 8.304 2.501 -4.247 1.00 15.00 H new ATOM 0 HB3 ASN A 450 9.971 2.471 -3.709 1.00 15.00 H new ATOM 0 HD21 ASN A 450 9.996 -0.928 -2.776 1.00 15.00 H new ATOM 0 HD22 ASN A 450 10.842 0.622 -2.747 1.00 15.00 H new ATOM 312 N ARG A 451 8.159 5.404 -2.214 1.00 15.00 N ATOM 313 CA ARG A 451 8.582 6.802 -2.360 1.00 15.00 C ATOM 314 C ARG A 451 8.781 7.471 -1.000 1.00 15.00 C ATOM 315 O ARG A 451 9.506 8.456 -0.890 1.00 15.00 O ATOM 316 CB ARG A 451 7.595 7.617 -3.216 1.00 15.00 C ATOM 317 CG ARG A 451 6.205 7.749 -2.616 1.00 15.00 C ATOM 318 CD ARG A 451 5.260 8.530 -3.517 1.00 15.00 C ATOM 319 NE ARG A 451 5.564 9.958 -3.537 1.00 15.00 N ATOM 320 CZ ARG A 451 4.646 10.912 -3.371 1.00 15.00 C ATOM 321 NH1 ARG A 451 3.366 10.591 -3.222 1.00 15.00 N1+ ATOM 322 NH2 ARG A 451 5.008 12.187 -3.366 1.00 15.00 N ATOM 0 H ARG A 451 7.159 5.268 -2.064 1.00 15.00 H new ATOM 0 HA ARG A 451 9.540 6.785 -2.880 1.00 15.00 H new ATOM 0 HB2 ARG A 451 8.006 8.614 -3.373 1.00 15.00 H new ATOM 0 HB3 ARG A 451 7.511 7.149 -4.197 1.00 15.00 H new ATOM 0 HG2 ARG A 451 5.794 6.756 -2.435 1.00 15.00 H new ATOM 0 HG3 ARG A 451 6.275 8.246 -1.648 1.00 15.00 H new ATOM 0 HD2 ARG A 451 5.319 8.134 -4.531 1.00 15.00 H new ATOM 0 HD3 ARG A 451 4.235 8.384 -3.177 1.00 15.00 H new ATOM 0 HE ARG A 451 6.532 10.242 -3.686 1.00 15.00 H new ATOM 0 HH11 ARG A 451 3.081 9.612 -3.234 1.00 15.00 H new ATOM 0 HH12 ARG A 451 2.668 11.324 -3.095 1.00 15.00 H new ATOM 0 HH21 ARG A 451 5.989 12.439 -3.489 1.00 15.00 H new ATOM 0 HH22 ARG A 451 4.306 12.916 -3.239 1.00 15.00 H new ATOM 336 N THR A 452 8.113 6.959 0.025 1.00 15.00 N ATOM 337 CA THR A 452 8.281 7.477 1.379 1.00 15.00 C ATOM 338 C THR A 452 8.622 6.354 2.355 1.00 15.00 C ATOM 339 O THR A 452 8.885 6.606 3.531 1.00 15.00 O ATOM 340 CB THR A 452 7.010 8.205 1.865 1.00 15.00 C ATOM 341 OG1 THR A 452 5.864 7.357 1.706 1.00 15.00 O ATOM 342 CG2 THR A 452 6.794 9.500 1.098 1.00 15.00 C ATOM 0 H THR A 452 7.451 6.187 -0.053 1.00 15.00 H new ATOM 0 HA THR A 452 9.105 8.190 1.348 1.00 15.00 H new ATOM 0 HB THR A 452 7.143 8.445 2.920 1.00 15.00 H new ATOM 0 HG1 THR A 452 5.942 6.855 0.868 1.00 15.00 H new ATOM 0 HG21 THR A 452 5.892 9.992 1.461 1.00 15.00 H new ATOM 0 HG22 THR A 452 7.650 10.158 1.246 1.00 15.00 H new ATOM 0 HG23 THR A 452 6.685 9.280 0.036 1.00 15.00 H new ATOM 350 N LEU A 453 8.625 5.123 1.843 1.00 15.00 N ATOM 351 CA LEU A 453 8.900 3.929 2.645 1.00 15.00 C ATOM 352 C LEU A 453 7.904 3.790 3.792 1.00 15.00 C ATOM 353 O LEU A 453 8.189 4.138 4.937 1.00 15.00 O ATOM 354 CB LEU A 453 10.343 3.905 3.175 1.00 15.00 C ATOM 355 CG LEU A 453 11.430 3.561 2.146 1.00 15.00 C ATOM 356 CD1 LEU A 453 11.107 2.252 1.444 1.00 15.00 C ATOM 357 CD2 LEU A 453 11.608 4.685 1.134 1.00 15.00 C ATOM 0 H LEU A 453 8.437 4.925 0.860 1.00 15.00 H new ATOM 0 HA LEU A 453 8.782 3.072 1.981 1.00 15.00 H new ATOM 0 HB2 LEU A 453 10.569 4.883 3.601 1.00 15.00 H new ATOM 0 HB3 LEU A 453 10.399 3.182 3.989 1.00 15.00 H new ATOM 0 HG LEU A 453 12.372 3.443 2.681 1.00 15.00 H new ATOM 0 HD11 LEU A 453 11.889 2.025 0.719 1.00 15.00 H new ATOM 0 HD12 LEU A 453 11.050 1.449 2.179 1.00 15.00 H new ATOM 0 HD13 LEU A 453 10.150 2.341 0.930 1.00 15.00 H new ATOM 0 HD21 LEU A 453 12.384 4.412 0.419 1.00 15.00 H new ATOM 0 HD22 LEU A 453 10.669 4.850 0.605 1.00 15.00 H new ATOM 0 HD23 LEU A 453 11.898 5.599 1.652 1.00 15.00 H new ATOM 369 N GLU A 454 6.712 3.324 3.450 1.00 15.00 N ATOM 370 CA GLU A 454 5.655 3.106 4.428 1.00 15.00 C ATOM 371 C GLU A 454 4.758 1.962 3.975 1.00 15.00 C ATOM 372 O GLU A 454 4.362 1.903 2.813 1.00 15.00 O ATOM 373 CB GLU A 454 4.821 4.379 4.606 1.00 15.00 C ATOM 374 CG GLU A 454 3.647 4.213 5.562 1.00 15.00 C ATOM 375 CD GLU A 454 4.073 3.880 6.978 1.00 15.00 C ATOM 376 OE1 GLU A 454 4.627 2.782 7.208 1.00 15.00 O1- ATOM 377 OE2 GLU A 454 3.853 4.716 7.877 1.00 15.00 O ATOM 0 H GLU A 454 6.450 3.087 2.493 1.00 15.00 H new ATOM 0 HA GLU A 454 6.112 2.849 5.384 1.00 15.00 H new ATOM 0 HB2 GLU A 454 5.466 5.177 4.972 1.00 15.00 H new ATOM 0 HB3 GLU A 454 4.444 4.695 3.633 1.00 15.00 H new ATOM 0 HG2 GLU A 454 3.062 5.133 5.572 1.00 15.00 H new ATOM 0 HG3 GLU A 454 2.993 3.424 5.191 1.00 15.00 H new ATOM 384 N SER A 455 4.431 1.065 4.890 1.00 15.00 N ATOM 385 CA SER A 455 3.517 -0.019 4.588 1.00 15.00 C ATOM 386 C SER A 455 2.207 0.199 5.332 1.00 15.00 C ATOM 387 O SER A 455 2.152 0.132 6.561 1.00 15.00 O ATOM 388 CB SER A 455 4.139 -1.367 4.959 1.00 15.00 C ATOM 389 OG SER A 455 3.316 -2.454 4.562 1.00 15.00 O ATOM 0 H SER A 455 4.785 1.067 5.846 1.00 15.00 H new ATOM 0 HA SER A 455 3.316 -0.030 3.517 1.00 15.00 H new ATOM 0 HB2 SER A 455 5.116 -1.459 4.485 1.00 15.00 H new ATOM 0 HB3 SER A 455 4.301 -1.408 6.036 1.00 15.00 H new ATOM 0 HG SER A 455 3.745 -3.298 4.813 1.00 15.00 H new ATOM 395 N THR A 456 1.164 0.493 4.580 1.00 15.00 N ATOM 396 CA THR A 456 -0.132 0.807 5.158 1.00 15.00 C ATOM 397 C THR A 456 -1.101 -0.357 4.998 1.00 15.00 C ATOM 398 O THR A 456 -1.003 -1.133 4.046 1.00 15.00 O ATOM 399 CB THR A 456 -0.740 2.070 4.516 1.00 15.00 C ATOM 400 OG1 THR A 456 -0.818 1.910 3.093 1.00 15.00 O ATOM 401 CG2 THR A 456 0.087 3.302 4.843 1.00 15.00 C ATOM 0 H THR A 456 1.188 0.521 3.561 1.00 15.00 H new ATOM 0 HA THR A 456 0.028 0.993 6.220 1.00 15.00 H new ATOM 0 HB THR A 456 -1.741 2.206 4.924 1.00 15.00 H new ATOM 0 HG1 THR A 456 -1.663 2.285 2.767 1.00 15.00 H new ATOM 0 HG21 THR A 456 -0.365 4.178 4.377 1.00 15.00 H new ATOM 0 HG22 THR A 456 0.120 3.442 5.923 1.00 15.00 H new ATOM 0 HG23 THR A 456 1.100 3.171 4.463 1.00 15.00 H new ATOM 409 N TRP A 457 -2.024 -0.481 5.941 1.00 15.00 N ATOM 410 CA TRP A 457 -3.060 -1.500 5.870 1.00 15.00 C ATOM 411 C TRP A 457 -4.382 -0.841 5.488 1.00 15.00 C ATOM 412 O TRP A 457 -5.402 -1.506 5.293 1.00 15.00 O ATOM 413 CB TRP A 457 -3.193 -2.219 7.215 1.00 15.00 C ATOM 414 CG TRP A 457 -1.931 -2.901 7.652 1.00 15.00 C ATOM 415 CD1 TRP A 457 -0.982 -2.396 8.494 1.00 15.00 C ATOM 416 CD2 TRP A 457 -1.473 -4.205 7.268 1.00 15.00 C ATOM 417 NE1 TRP A 457 0.032 -3.305 8.663 1.00 15.00 N ATOM 418 CE2 TRP A 457 -0.244 -4.423 7.921 1.00 15.00 C ATOM 419 CE3 TRP A 457 -1.982 -5.211 6.442 1.00 15.00 C ATOM 420 CZ2 TRP A 457 0.481 -5.601 7.770 1.00 15.00 C ATOM 421 CZ3 TRP A 457 -1.259 -6.380 6.292 1.00 15.00 C ATOM 422 CH2 TRP A 457 -0.041 -6.566 6.953 1.00 15.00 C ATOM 0 H TRP A 457 -2.076 0.114 6.767 1.00 15.00 H new ATOM 0 HA TRP A 457 -2.791 -2.239 5.115 1.00 15.00 H new ATOM 0 HB2 TRP A 457 -3.490 -1.498 7.976 1.00 15.00 H new ATOM 0 HB3 TRP A 457 -3.992 -2.958 7.147 1.00 15.00 H new ATOM 0 HD1 TRP A 457 -1.023 -1.422 8.959 1.00 15.00 H new ATOM 0 HE1 TRP A 457 0.858 -3.170 9.247 1.00 15.00 H new ATOM 0 HE3 TRP A 457 -2.923 -5.078 5.930 1.00 15.00 H new ATOM 0 HZ2 TRP A 457 1.422 -5.748 8.279 1.00 15.00 H new ATOM 0 HZ3 TRP A 457 -1.641 -7.163 5.654 1.00 15.00 H new ATOM 0 HH2 TRP A 457 0.499 -7.491 6.816 1.00 15.00 H new ATOM 433 N GLU A 458 -4.349 0.483 5.415 1.00 15.00 N ATOM 434 CA GLU A 458 -5.497 1.273 5.007 1.00 15.00 C ATOM 435 C GLU A 458 -5.386 1.614 3.526 1.00 15.00 C ATOM 436 O GLU A 458 -4.279 1.756 3.002 1.00 15.00 O ATOM 437 CB GLU A 458 -5.561 2.557 5.844 1.00 15.00 C ATOM 438 CG GLU A 458 -6.789 3.412 5.572 1.00 15.00 C ATOM 439 CD GLU A 458 -8.081 2.690 5.892 1.00 15.00 C ATOM 440 OE1 GLU A 458 -8.536 1.879 5.060 1.00 15.00 O1- ATOM 441 OE2 GLU A 458 -8.641 2.922 6.983 1.00 15.00 O ATOM 0 H GLU A 458 -3.523 1.038 5.638 1.00 15.00 H new ATOM 0 HA GLU A 458 -6.410 0.699 5.168 1.00 15.00 H new ATOM 0 HB2 GLU A 458 -5.543 2.291 6.901 1.00 15.00 H new ATOM 0 HB3 GLU A 458 -4.668 3.150 5.649 1.00 15.00 H new ATOM 0 HG2 GLU A 458 -6.730 4.325 6.165 1.00 15.00 H new ATOM 0 HG3 GLU A 458 -6.794 3.712 4.524 1.00 15.00 H new ATOM 448 N LYS A 459 -6.527 1.752 2.865 1.00 15.00 N ATOM 449 CA LYS A 459 -6.556 2.102 1.452 1.00 15.00 C ATOM 450 C LYS A 459 -6.269 3.594 1.286 1.00 15.00 C ATOM 451 O LYS A 459 -7.080 4.435 1.685 1.00 15.00 O ATOM 452 CB LYS A 459 -7.919 1.749 0.845 1.00 15.00 C ATOM 453 CG LYS A 459 -7.852 1.226 -0.585 1.00 15.00 C ATOM 454 CD LYS A 459 -7.315 2.262 -1.560 1.00 15.00 C ATOM 455 CE LYS A 459 -7.307 1.723 -2.981 1.00 15.00 C ATOM 456 NZ LYS A 459 -8.679 1.556 -3.535 1.00 15.00 N1+ ATOM 0 H LYS A 459 -7.447 1.626 3.286 1.00 15.00 H new ATOM 0 HA LYS A 459 -5.789 1.533 0.927 1.00 15.00 H new ATOM 0 HB2 LYS A 459 -8.399 0.998 1.472 1.00 15.00 H new ATOM 0 HB3 LYS A 459 -8.554 2.635 0.866 1.00 15.00 H new ATOM 0 HG2 LYS A 459 -7.217 0.340 -0.615 1.00 15.00 H new ATOM 0 HG3 LYS A 459 -8.848 0.916 -0.902 1.00 15.00 H new ATOM 0 HD2 LYS A 459 -7.927 3.162 -1.513 1.00 15.00 H new ATOM 0 HD3 LYS A 459 -6.304 2.549 -1.271 1.00 15.00 H new ATOM 0 HE2 LYS A 459 -6.741 2.400 -3.620 1.00 15.00 H new ATOM 0 HE3 LYS A 459 -6.792 0.763 -2.999 1.00 15.00 H new ATOM 0 HZ1 LYS A 459 -8.623 1.108 -4.472 1.00 15.00 H new ATOM 0 HZ2 LYS A 459 -9.240 0.956 -2.897 1.00 15.00 H new ATOM 0 HZ3 LYS A 459 -9.133 2.487 -3.624 1.00 15.00 H new ATOM 470 N PRO A 460 -5.101 3.936 0.717 1.00 15.00 N ATOM 471 CA PRO A 460 -4.677 5.330 0.530 1.00 15.00 C ATOM 472 C PRO A 460 -5.528 6.046 -0.510 1.00 15.00 C ATOM 473 O PRO A 460 -5.868 5.470 -1.545 1.00 15.00 O ATOM 474 CB PRO A 460 -3.227 5.209 0.032 1.00 15.00 C ATOM 475 CG PRO A 460 -2.834 3.790 0.273 1.00 15.00 C ATOM 476 CD PRO A 460 -4.100 2.994 0.201 1.00 15.00 C ATOM 0 HA PRO A 460 -4.776 5.911 1.447 1.00 15.00 H new ATOM 0 HB2 PRO A 460 -3.154 5.461 -1.026 1.00 15.00 H new ATOM 0 HB3 PRO A 460 -2.570 5.894 0.569 1.00 15.00 H new ATOM 0 HG2 PRO A 460 -2.117 3.451 -0.475 1.00 15.00 H new ATOM 0 HG3 PRO A 460 -2.357 3.677 1.246 1.00 15.00 H new ATOM 0 HD2 PRO A 460 -4.325 2.682 -0.819 1.00 15.00 H new ATOM 0 HD3 PRO A 460 -4.045 2.089 0.806 1.00 15.00 H new ATOM 484 N GLN A 461 -5.840 7.313 -0.252 1.00 15.00 N ATOM 485 CA GLN A 461 -6.673 8.099 -1.157 1.00 15.00 C ATOM 486 C GLN A 461 -5.960 8.345 -2.489 1.00 15.00 C ATOM 487 O GLN A 461 -6.587 8.686 -3.493 1.00 15.00 O ATOM 488 CB GLN A 461 -7.068 9.431 -0.510 1.00 15.00 C ATOM 489 CG GLN A 461 -8.036 10.248 -1.350 1.00 15.00 C ATOM 490 CD GLN A 461 -8.490 11.520 -0.666 1.00 15.00 C ATOM 491 OE1 GLN A 461 -9.608 11.980 -0.885 1.00 15.00 O ATOM 492 NE2 GLN A 461 -7.628 12.105 0.152 1.00 15.00 N ATOM 0 H GLN A 461 -5.528 7.818 0.578 1.00 15.00 H new ATOM 0 HA GLN A 461 -7.579 7.527 -1.357 1.00 15.00 H new ATOM 0 HB2 GLN A 461 -7.520 9.234 0.462 1.00 15.00 H new ATOM 0 HB3 GLN A 461 -6.168 10.020 -0.330 1.00 15.00 H new ATOM 0 HG2 GLN A 461 -7.560 10.502 -2.297 1.00 15.00 H new ATOM 0 HG3 GLN A 461 -8.908 9.638 -1.585 1.00 15.00 H new ATOM 0 HE21 GLN A 461 -6.709 11.690 0.306 1.00 15.00 H new ATOM 0 HE22 GLN A 461 -7.883 12.971 0.628 1.00 15.00 H new ATOM 501 N GLU A 462 -4.647 8.164 -2.493 1.00 15.00 N ATOM 502 CA GLU A 462 -3.863 8.290 -3.712 1.00 15.00 C ATOM 503 C GLU A 462 -4.195 7.149 -4.683 1.00 15.00 C ATOM 504 O GLU A 462 -3.865 7.202 -5.867 1.00 15.00 O ATOM 505 CB GLU A 462 -2.367 8.316 -3.366 1.00 15.00 C ATOM 506 CG GLU A 462 -1.455 8.642 -4.539 1.00 15.00 C ATOM 507 CD GLU A 462 -0.107 9.174 -4.097 1.00 15.00 C ATOM 508 OE1 GLU A 462 0.808 8.365 -3.828 1.00 15.00 O1- ATOM 509 OE2 GLU A 462 0.037 10.416 -4.007 1.00 15.00 O ATOM 0 H GLU A 462 -4.102 7.929 -1.664 1.00 15.00 H new ATOM 0 HA GLU A 462 -4.115 9.227 -4.208 1.00 15.00 H new ATOM 0 HB2 GLU A 462 -2.202 9.051 -2.578 1.00 15.00 H new ATOM 0 HB3 GLU A 462 -2.084 7.345 -2.960 1.00 15.00 H new ATOM 0 HG2 GLU A 462 -1.308 7.745 -5.141 1.00 15.00 H new ATOM 0 HG3 GLU A 462 -1.941 9.379 -5.179 1.00 15.00 H new ATOM 516 N LEU A 463 -4.855 6.117 -4.164 1.00 15.00 N ATOM 517 CA LEU A 463 -5.309 4.992 -4.977 1.00 15.00 C ATOM 518 C LEU A 463 -6.790 4.732 -4.736 1.00 15.00 C ATOM 519 O LEU A 463 -7.317 3.716 -5.177 1.00 15.00 O ATOM 520 CB LEU A 463 -4.523 3.718 -4.636 1.00 15.00 C ATOM 521 CG LEU A 463 -3.241 3.472 -5.436 1.00 15.00 C ATOM 522 CD1 LEU A 463 -2.156 4.469 -5.062 1.00 15.00 C ATOM 523 CD2 LEU A 463 -2.762 2.045 -5.222 1.00 15.00 C ATOM 0 H LEU A 463 -5.089 6.037 -3.174 1.00 15.00 H new ATOM 0 HA LEU A 463 -5.142 5.249 -6.023 1.00 15.00 H new ATOM 0 HB2 LEU A 463 -4.264 3.750 -3.578 1.00 15.00 H new ATOM 0 HB3 LEU A 463 -5.183 2.862 -4.777 1.00 15.00 H new ATOM 0 HG LEU A 463 -3.464 3.614 -6.494 1.00 15.00 H new ATOM 0 HD11 LEU A 463 -1.259 4.267 -5.648 1.00 15.00 H new ATOM 0 HD12 LEU A 463 -2.505 5.481 -5.269 1.00 15.00 H new ATOM 0 HD13 LEU A 463 -1.925 4.375 -4.001 1.00 15.00 H new ATOM 0 HD21 LEU A 463 -1.850 1.878 -5.794 1.00 15.00 H new ATOM 0 HD22 LEU A 463 -2.561 1.884 -4.163 1.00 15.00 H new ATOM 0 HD23 LEU A 463 -3.532 1.349 -5.555 1.00 15.00 H new ATOM 535 N LYS A 464 -7.446 5.677 -4.061 1.00 15.00 N ATOM 536 CA LYS A 464 -8.819 5.510 -3.567 1.00 15.00 C ATOM 537 C LYS A 464 -9.759 4.930 -4.626 1.00 15.00 C ATOM 538 O LYS A 464 -10.231 5.694 -5.493 1.00 15.00 O ATOM 539 CB LYS A 464 -9.351 6.857 -3.072 1.00 15.00 C ATOM 540 CG LYS A 464 -10.726 6.784 -2.431 1.00 15.00 C ATOM 541 CD LYS A 464 -11.199 8.154 -1.971 1.00 15.00 C ATOM 542 CE LYS A 464 -11.253 9.143 -3.126 1.00 15.00 C ATOM 543 NZ LYS A 464 -11.755 10.478 -2.702 1.00 15.00 N1+ ATOM 544 OXT LYS A 464 -10.027 3.708 -4.576 1.00 15.00 O ATOM 0 H LYS A 464 -7.040 6.586 -3.839 1.00 15.00 H new ATOM 0 HA LYS A 464 -8.787 4.794 -2.746 1.00 15.00 H new ATOM 0 HB2 LYS A 464 -8.647 7.270 -2.350 1.00 15.00 H new ATOM 0 HB3 LYS A 464 -9.390 7.551 -3.912 1.00 15.00 H new ATOM 0 HG2 LYS A 464 -11.440 6.372 -3.144 1.00 15.00 H new ATOM 0 HG3 LYS A 464 -10.696 6.103 -1.580 1.00 15.00 H new ATOM 0 HD2 LYS A 464 -12.187 8.066 -1.520 1.00 15.00 H new ATOM 0 HD3 LYS A 464 -10.528 8.531 -1.199 1.00 15.00 H new ATOM 0 HE2 LYS A 464 -10.257 9.251 -3.556 1.00 15.00 H new ATOM 0 HE3 LYS A 464 -11.898 8.747 -3.911 1.00 15.00 H new ATOM 0 HZ1 LYS A 464 -11.951 11.058 -3.543 1.00 15.00 H new ATOM 0 HZ2 LYS A 464 -12.629 10.361 -2.150 1.00 15.00 H new ATOM 0 HZ3 LYS A 464 -11.036 10.949 -2.116 1.00 15.00 H new TER 558 LYS A 464