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= -4.13! C(o=-3.3!,f=-11!) USER MOD Set 1.2: A 452 THR OG1 : rot 101:sc= 0.834 USER MOD Single : A 433 SER OG : rot 37:sc= 0.0646 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+ 171:sc= 1.24 (180deg=0.851) USER MOD Single : A 445 THR OG1 : rot 180:sc= 0 USER MOD Single : A 446 TYR OH : rot -24:sc= -2.25! USER MOD Single : A 447 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= 1.25 K(o=1.3,f=-14!) USER MOD Single : A 455 SER OG : rot 40:sc= 0.0919 USER MOD Single : A 456 THR OG1 : rot 180:sc= 0 USER MOD Single : A 459 LYS NZ :NH3+ 167:sc= 1.21 (180deg=1.13) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 433 10.133 -0.812 7.759 1.00 15.00 N ATOM 2 CA SER A 433 9.259 -0.657 6.576 1.00 15.00 C ATOM 3 C SER A 433 8.528 -1.961 6.282 1.00 15.00 C ATOM 4 O SER A 433 9.128 -2.939 5.832 1.00 15.00 O ATOM 5 CB SER A 433 10.087 -0.231 5.361 1.00 15.00 C ATOM 6 OG SER A 433 10.768 0.991 5.613 1.00 15.00 O ATOM 0 HA SER A 433 8.520 0.116 6.788 1.00 15.00 H new ATOM 0 HB2 SER A 433 10.809 -1.010 5.117 1.00 15.00 H new ATOM 0 HB3 SER A 433 9.436 -0.117 4.494 1.00 15.00 H new ATOM 0 HG SER A 433 11.062 1.015 6.547 1.00 15.00 H new ATOM 14 N GLU A 434 7.237 -1.976 6.573 1.00 15.00 N ATOM 15 CA GLU A 434 6.426 -3.170 6.406 1.00 15.00 C ATOM 16 C GLU A 434 5.417 -2.973 5.280 1.00 15.00 C ATOM 17 O GLU A 434 5.301 -3.804 4.380 1.00 15.00 O ATOM 18 CB GLU A 434 5.687 -3.507 7.710 1.00 15.00 C ATOM 19 CG GLU A 434 6.593 -3.865 8.888 1.00 15.00 C ATOM 20 CD GLU A 434 7.451 -2.707 9.371 1.00 15.00 C ATOM 21 OE1 GLU A 434 6.888 -1.675 9.792 1.00 15.00 O ATOM 22 OE2 GLU A 434 8.694 -2.823 9.337 1.00 15.00 O1- ATOM 0 H GLU A 434 6.726 -1.168 6.929 1.00 15.00 H new ATOM 0 HA GLU A 434 7.088 -3.998 6.151 1.00 15.00 H new ATOM 0 HB2 GLU A 434 5.069 -2.654 7.991 1.00 15.00 H new ATOM 0 HB3 GLU A 434 5.012 -4.342 7.523 1.00 15.00 H new ATOM 0 HG2 GLU A 434 5.977 -4.219 9.715 1.00 15.00 H new ATOM 0 HG3 GLU A 434 7.242 -4.691 8.598 1.00 15.00 H new ATOM 29 N TRP A 435 4.688 -1.867 5.346 1.00 15.00 N ATOM 30 CA TRP A 435 3.670 -1.552 4.355 1.00 15.00 C ATOM 31 C TRP A 435 4.015 -0.242 3.656 1.00 15.00 C ATOM 32 O TRP A 435 4.440 0.718 4.305 1.00 15.00 O ATOM 33 CB TRP A 435 2.295 -1.446 5.032 1.00 15.00 C ATOM 34 CG TRP A 435 1.856 -2.719 5.700 1.00 15.00 C ATOM 35 CD1 TRP A 435 1.551 -2.900 7.019 1.00 15.00 C ATOM 36 CD2 TRP A 435 1.688 -3.993 5.076 1.00 15.00 C ATOM 37 NE1 TRP A 435 1.197 -4.211 7.244 1.00 15.00 N ATOM 38 CE2 TRP A 435 1.274 -4.899 6.068 1.00 15.00 C ATOM 39 CE3 TRP A 435 1.844 -4.454 3.774 1.00 15.00 C ATOM 40 CZ2 TRP A 435 1.017 -6.240 5.794 1.00 15.00 C ATOM 41 CZ3 TRP A 435 1.590 -5.780 3.506 1.00 15.00 C ATOM 42 CH2 TRP A 435 1.180 -6.661 4.505 1.00 15.00 C ATOM 0 H TRP A 435 4.785 -1.168 6.083 1.00 15.00 H new ATOM 0 HA TRP A 435 3.635 -2.349 3.612 1.00 15.00 H new ATOM 0 HB2 TRP A 435 2.324 -0.647 5.773 1.00 15.00 H new ATOM 0 HB3 TRP A 435 1.553 -1.162 4.286 1.00 15.00 H new ATOM 0 HD1 TRP A 435 1.583 -2.128 7.774 1.00 15.00 H new ATOM 0 HE1 TRP A 435 0.922 -4.604 8.144 1.00 15.00 H new ATOM 0 HE3 TRP A 435 2.159 -3.784 2.987 1.00 15.00 H new ATOM 0 HZ2 TRP A 435 0.701 -6.921 6.571 1.00 15.00 H new ATOM 0 HZ3 TRP A 435 1.711 -6.146 2.497 1.00 15.00 H new ATOM 0 HH2 TRP A 435 0.988 -7.694 4.256 1.00 15.00 H new ATOM 53 N THR A 436 3.820 -0.193 2.342 1.00 15.00 N ATOM 54 CA THR A 436 4.116 1.009 1.585 1.00 15.00 C ATOM 55 C THR A 436 2.900 1.922 1.519 1.00 15.00 C ATOM 56 O THR A 436 1.969 1.689 0.746 1.00 15.00 O ATOM 57 CB THR A 436 4.577 0.669 0.153 1.00 15.00 C ATOM 58 OG1 THR A 436 5.788 -0.104 0.204 1.00 15.00 O ATOM 59 CG2 THR A 436 4.801 1.937 -0.669 1.00 15.00 C ATOM 0 H THR A 436 3.460 -0.969 1.786 1.00 15.00 H new ATOM 0 HA THR A 436 4.925 1.525 2.102 1.00 15.00 H new ATOM 0 HB THR A 436 3.793 0.086 -0.331 1.00 15.00 H new ATOM 0 HG1 THR A 436 6.077 -0.320 -0.707 1.00 15.00 H new ATOM 0 HG21 THR A 436 5.125 1.667 -1.674 1.00 15.00 H new ATOM 0 HG22 THR A 436 3.871 2.502 -0.728 1.00 15.00 H new ATOM 0 HG23 THR A 436 5.567 2.549 -0.193 1.00 15.00 H new ATOM 67 N GLU A 437 2.901 2.948 2.357 1.00 15.00 N ATOM 68 CA GLU A 437 1.867 3.961 2.304 1.00 15.00 C ATOM 69 C GLU A 437 2.313 5.064 1.355 1.00 15.00 C ATOM 70 O GLU A 437 3.121 5.918 1.721 1.00 15.00 O ATOM 71 CB GLU A 437 1.585 4.555 3.689 1.00 15.00 C ATOM 72 CG GLU A 437 1.294 3.525 4.771 1.00 15.00 C ATOM 73 CD GLU A 437 0.912 4.168 6.092 1.00 15.00 C ATOM 74 OE1 GLU A 437 1.754 4.887 6.670 1.00 15.00 O ATOM 75 OE2 GLU A 437 -0.228 3.961 6.558 1.00 15.00 O1- ATOM 0 H GLU A 437 3.606 3.098 3.079 1.00 15.00 H new ATOM 0 HA GLU A 437 0.946 3.499 1.950 1.00 15.00 H new ATOM 0 HB2 GLU A 437 2.444 5.153 3.996 1.00 15.00 H new ATOM 0 HB3 GLU A 437 0.735 5.233 3.613 1.00 15.00 H new ATOM 0 HG2 GLU A 437 0.486 2.872 4.440 1.00 15.00 H new ATOM 0 HG3 GLU A 437 2.172 2.896 4.916 1.00 15.00 H new ATOM 82 N ARG A 438 1.840 5.016 0.124 1.00 15.00 N ATOM 83 CA ARG A 438 2.238 6.001 -0.865 1.00 15.00 C ATOM 84 C ARG A 438 0.994 6.697 -1.419 1.00 15.00 C ATOM 85 O ARG A 438 -0.067 6.080 -1.498 1.00 15.00 O ATOM 86 CB ARG A 438 3.013 5.326 -2.000 1.00 15.00 C ATOM 87 CG ARG A 438 3.554 6.308 -3.027 1.00 15.00 C ATOM 88 CD ARG A 438 4.085 5.599 -4.262 1.00 15.00 C ATOM 89 NE ARG A 438 5.301 4.829 -3.997 1.00 15.00 N ATOM 90 CZ ARG A 438 5.741 3.846 -4.786 1.00 15.00 C ATOM 91 NH1 ARG A 438 5.016 3.452 -5.827 1.00 15.00 N1+ ATOM 92 NH2 ARG A 438 6.895 3.246 -4.523 1.00 15.00 N ATOM 0 H ARG A 438 1.185 4.311 -0.214 1.00 15.00 H new ATOM 0 HA ARG A 438 2.886 6.741 -0.395 1.00 15.00 H new ATOM 0 HB2 ARG A 438 3.843 4.760 -1.577 1.00 15.00 H new ATOM 0 HB3 ARG A 438 2.361 4.610 -2.500 1.00 15.00 H new ATOM 0 HG2 ARG A 438 2.765 7.002 -3.317 1.00 15.00 H new ATOM 0 HG3 ARG A 438 4.351 6.901 -2.578 1.00 15.00 H new ATOM 0 HD2 ARG A 438 3.316 4.932 -4.651 1.00 15.00 H new ATOM 0 HD3 ARG A 438 4.290 6.336 -5.038 1.00 15.00 H new ATOM 0 HE ARG A 438 5.843 5.056 -3.163 1.00 15.00 H new ATOM 0 HH11 ARG A 438 4.122 3.901 -6.025 1.00 15.00 H new ATOM 0 HH12 ARG A 438 5.354 2.701 -6.429 1.00 15.00 H new ATOM 0 HH21 ARG A 438 7.448 3.536 -3.716 1.00 15.00 H new ATOM 0 HH22 ARG A 438 7.229 2.495 -5.127 1.00 15.00 H new ATOM 106 N LYS A 439 1.107 7.962 -1.815 1.00 15.00 N ATOM 107 CA LYS A 439 -0.031 8.674 -2.359 1.00 15.00 C ATOM 108 C LYS A 439 -0.044 8.602 -3.877 1.00 15.00 C ATOM 109 O LYS A 439 0.894 9.039 -4.544 1.00 15.00 O ATOM 110 CB LYS A 439 -0.031 10.133 -1.903 1.00 15.00 C ATOM 111 CG LYS A 439 -0.156 10.306 -0.398 1.00 15.00 C ATOM 112 CD LYS A 439 -0.459 11.747 -0.036 1.00 15.00 C ATOM 113 CE LYS A 439 -0.558 11.938 1.465 1.00 15.00 C ATOM 114 NZ LYS A 439 -1.117 13.270 1.808 1.00 15.00 N1+ ATOM 0 H LYS A 439 1.969 8.505 -1.768 1.00 15.00 H new ATOM 0 HA LYS A 439 -0.933 8.192 -1.982 1.00 15.00 H new ATOM 0 HB2 LYS A 439 0.891 10.609 -2.239 1.00 15.00 H new ATOM 0 HB3 LYS A 439 -0.855 10.656 -2.389 1.00 15.00 H new ATOM 0 HG2 LYS A 439 -0.947 9.659 -0.019 1.00 15.00 H new ATOM 0 HG3 LYS A 439 0.770 9.994 0.085 1.00 15.00 H new ATOM 0 HD2 LYS A 439 0.322 12.395 -0.435 1.00 15.00 H new ATOM 0 HD3 LYS A 439 -1.395 12.051 -0.504 1.00 15.00 H new ATOM 0 HE2 LYS A 439 -1.188 11.157 1.891 1.00 15.00 H new ATOM 0 HE3 LYS A 439 0.430 11.831 1.913 1.00 15.00 H new ATOM 0 HZ1 LYS A 439 -1.171 13.368 2.842 1.00 15.00 H new ATOM 0 HZ2 LYS A 439 -0.502 14.014 1.421 1.00 15.00 H new ATOM 0 HZ3 LYS A 439 -2.070 13.362 1.401 1.00 15.00 H new ATOM 128 N THR A 440 -1.108 8.031 -4.407 1.00 15.00 N ATOM 129 CA THR A 440 -1.343 8.021 -5.837 1.00 15.00 C ATOM 130 C THR A 440 -2.142 9.259 -6.232 1.00 15.00 C ATOM 131 O THR A 440 -2.925 9.786 -5.429 1.00 15.00 O ATOM 132 CB THR A 440 -2.080 6.745 -6.305 1.00 15.00 C ATOM 133 OG1 THR A 440 -2.202 6.748 -7.732 1.00 15.00 O ATOM 134 CG2 THR A 440 -3.466 6.633 -5.681 1.00 15.00 C ATOM 0 H THR A 440 -1.831 7.563 -3.861 1.00 15.00 H new ATOM 0 HA THR A 440 -0.371 8.029 -6.330 1.00 15.00 H new ATOM 0 HB THR A 440 -1.491 5.887 -5.982 1.00 15.00 H new ATOM 0 HG1 THR A 440 -2.668 5.936 -8.022 1.00 15.00 H new ATOM 0 HG21 THR A 440 -3.952 5.724 -6.035 1.00 15.00 H new ATOM 0 HG22 THR A 440 -3.374 6.597 -4.595 1.00 15.00 H new ATOM 0 HG23 THR A 440 -4.064 7.498 -5.966 1.00 15.00 H new ATOM 142 N ALA A 441 -1.925 9.723 -7.460 1.00 15.00 N ATOM 143 CA ALA A 441 -2.473 10.993 -7.937 1.00 15.00 C ATOM 144 C ALA A 441 -4.001 11.036 -7.888 1.00 15.00 C ATOM 145 O ALA A 441 -4.596 12.104 -8.028 1.00 15.00 O ATOM 146 CB ALA A 441 -1.993 11.267 -9.350 1.00 15.00 C ATOM 0 H ALA A 441 -1.364 9.230 -8.154 1.00 15.00 H new ATOM 0 HA ALA A 441 -2.110 11.769 -7.263 1.00 15.00 H new ATOM 0 HB1 ALA A 441 -2.406 12.214 -9.697 1.00 15.00 H new ATOM 0 HB2 ALA A 441 -0.904 11.320 -9.361 1.00 15.00 H new ATOM 0 HB3 ALA A 441 -2.324 10.464 -10.009 1.00 15.00 H new ATOM 152 N ASP A 442 -4.632 9.886 -7.675 1.00 15.00 N ATOM 153 CA ASP A 442 -6.087 9.820 -7.537 1.00 15.00 C ATOM 154 C ASP A 442 -6.527 10.490 -6.231 1.00 15.00 C ATOM 155 O ASP A 442 -7.715 10.695 -5.986 1.00 15.00 O ATOM 156 CB ASP A 442 -6.562 8.361 -7.568 1.00 15.00 C ATOM 157 CG ASP A 442 -8.074 8.226 -7.643 1.00 15.00 C ATOM 158 OD1 ASP A 442 -8.630 8.296 -8.763 1.00 15.00 O1- ATOM 159 OD2 ASP A 442 -8.718 8.045 -6.590 1.00 15.00 O ATOM 0 H ASP A 442 -4.161 8.985 -7.594 1.00 15.00 H new ATOM 0 HA ASP A 442 -6.539 10.352 -8.375 1.00 15.00 H new ATOM 0 HB2 ASP A 442 -6.116 7.858 -8.426 1.00 15.00 H new ATOM 0 HB3 ASP A 442 -6.202 7.849 -6.676 1.00 15.00 H new ATOM 164 N GLY A 443 -5.550 10.833 -5.396 1.00 15.00 N ATOM 165 CA GLY A 443 -5.844 11.458 -4.121 1.00 15.00 C ATOM 166 C GLY A 443 -6.029 10.431 -3.028 1.00 15.00 C ATOM 167 O GLY A 443 -6.663 10.698 -2.007 1.00 15.00 O ATOM 0 H GLY A 443 -4.558 10.688 -5.582 1.00 15.00 H new ATOM 0 HA2 GLY A 443 -5.033 12.135 -3.851 1.00 15.00 H new ATOM 0 HA3 GLY A 443 -6.747 12.062 -4.211 1.00 15.00 H new ATOM 171 N LYS A 444 -5.463 9.257 -3.240 1.00 15.00 N ATOM 172 CA LYS A 444 -5.605 8.160 -2.299 1.00 15.00 C ATOM 173 C LYS A 444 -4.247 7.692 -1.816 1.00 15.00 C ATOM 174 O LYS A 444 -3.306 7.570 -2.601 1.00 15.00 O ATOM 175 CB LYS A 444 -6.339 6.986 -2.947 1.00 15.00 C ATOM 176 CG LYS A 444 -7.822 7.222 -3.174 1.00 15.00 C ATOM 177 CD LYS A 444 -8.480 6.004 -3.809 1.00 15.00 C ATOM 178 CE LYS A 444 -9.991 6.160 -3.915 1.00 15.00 C ATOM 179 NZ LYS A 444 -10.374 7.387 -4.658 1.00 15.00 N1+ ATOM 0 H LYS A 444 -4.898 9.038 -4.060 1.00 15.00 H new ATOM 0 HA LYS A 444 -6.184 8.522 -1.450 1.00 15.00 H new ATOM 0 HB2 LYS A 444 -5.868 6.763 -3.904 1.00 15.00 H new ATOM 0 HB3 LYS A 444 -6.216 6.104 -2.318 1.00 15.00 H new ATOM 0 HG2 LYS A 444 -8.307 7.448 -2.224 1.00 15.00 H new ATOM 0 HG3 LYS A 444 -7.961 8.091 -3.817 1.00 15.00 H new ATOM 0 HD2 LYS A 444 -8.062 5.843 -4.803 1.00 15.00 H new ATOM 0 HD3 LYS A 444 -8.248 5.118 -3.218 1.00 15.00 H new ATOM 0 HE2 LYS A 444 -10.411 5.288 -4.415 1.00 15.00 H new ATOM 0 HE3 LYS A 444 -10.423 6.192 -2.915 1.00 15.00 H new ATOM 0 HZ1 LYS A 444 -11.398 7.378 -4.839 1.00 15.00 H new ATOM 0 HZ2 LYS A 444 -10.130 8.225 -4.093 1.00 15.00 H new ATOM 0 HZ3 LYS A 444 -9.862 7.419 -5.563 1.00 15.00 H new ATOM 193 N THR A 445 -4.154 7.412 -0.530 1.00 15.00 N ATOM 194 CA THR A 445 -2.956 6.815 0.021 1.00 15.00 C ATOM 195 C THR A 445 -3.092 5.298 -0.042 1.00 15.00 C ATOM 196 O THR A 445 -3.760 4.692 0.795 1.00 15.00 O ATOM 197 CB THR A 445 -2.718 7.259 1.476 1.00 15.00 C ATOM 198 OG1 THR A 445 -2.857 8.686 1.570 1.00 15.00 O ATOM 199 CG2 THR A 445 -1.326 6.852 1.941 1.00 15.00 C ATOM 0 H THR A 445 -4.893 7.589 0.150 1.00 15.00 H new ATOM 0 HA THR A 445 -2.100 7.146 -0.567 1.00 15.00 H new ATOM 0 HB THR A 445 -3.455 6.772 2.115 1.00 15.00 H new ATOM 0 HG1 THR A 445 -2.707 8.969 2.496 1.00 15.00 H new ATOM 0 HG21 THR A 445 -1.178 7.175 2.971 1.00 15.00 H new ATOM 0 HG22 THR A 445 -1.225 5.768 1.882 1.00 15.00 H new ATOM 0 HG23 THR A 445 -0.577 7.321 1.302 1.00 15.00 H new ATOM 207 N TYR A 446 -2.502 4.693 -1.061 1.00 15.00 N ATOM 208 CA TYR A 446 -2.669 3.271 -1.275 1.00 15.00 C ATOM 209 C TYR A 446 -1.558 2.501 -0.587 1.00 15.00 C ATOM 210 O TYR A 446 -0.394 2.909 -0.623 1.00 15.00 O ATOM 211 CB TYR A 446 -2.708 2.937 -2.771 1.00 15.00 C ATOM 212 CG TYR A 446 -1.419 3.165 -3.534 1.00 15.00 C ATOM 213 CD1 TYR A 446 -0.986 4.444 -3.850 1.00 15.00 C ATOM 214 CD2 TYR A 446 -0.653 2.089 -3.966 1.00 15.00 C ATOM 215 CE1 TYR A 446 0.176 4.647 -4.571 1.00 15.00 C ATOM 216 CE2 TYR A 446 0.512 2.283 -4.684 1.00 15.00 C ATOM 217 CZ TYR A 446 0.922 3.564 -4.983 1.00 15.00 C ATOM 218 OH TYR A 446 2.076 3.762 -5.712 1.00 15.00 O ATOM 0 H TYR A 446 -1.909 5.163 -1.745 1.00 15.00 H new ATOM 0 HA TYR A 446 -3.623 2.973 -0.841 1.00 15.00 H new ATOM 0 HB2 TYR A 446 -2.993 1.891 -2.883 1.00 15.00 H new ATOM 0 HB3 TYR A 446 -3.493 3.533 -3.236 1.00 15.00 H new ATOM 0 HD1 TYR A 446 -1.566 5.296 -3.527 1.00 15.00 H new ATOM 0 HD2 TYR A 446 -0.974 1.084 -3.737 1.00 15.00 H new ATOM 0 HE1 TYR A 446 0.498 5.650 -4.810 1.00 15.00 H new ATOM 0 HE2 TYR A 446 1.097 1.436 -5.009 1.00 15.00 H new ATOM 0 HH TYR A 446 2.029 4.627 -6.170 1.00 15.00 H new ATOM 228 N TYR A 447 -1.915 1.382 0.023 1.00 15.00 N ATOM 229 CA TYR A 447 -0.950 0.580 0.735 1.00 15.00 C ATOM 230 C TYR A 447 -0.563 -0.607 -0.132 1.00 15.00 C ATOM 231 O TYR A 447 -1.235 -1.639 -0.152 1.00 15.00 O ATOM 232 CB TYR A 447 -1.518 0.127 2.084 1.00 15.00 C ATOM 233 CG TYR A 447 -2.505 1.115 2.668 1.00 15.00 C ATOM 234 CD1 TYR A 447 -2.109 2.393 3.045 1.00 15.00 C ATOM 235 CD2 TYR A 447 -3.842 0.773 2.822 1.00 15.00 C ATOM 236 CE1 TYR A 447 -3.020 3.300 3.556 1.00 15.00 C ATOM 237 CE2 TYR A 447 -4.754 1.670 3.334 1.00 15.00 C ATOM 238 CZ TYR A 447 -4.341 2.932 3.697 1.00 15.00 C ATOM 239 OH TYR A 447 -5.257 3.834 4.197 1.00 15.00 O ATOM 0 H TYR A 447 -2.866 1.014 0.036 1.00 15.00 H new ATOM 0 HA TYR A 447 -0.058 1.171 0.943 1.00 15.00 H new ATOM 0 HB2 TYR A 447 -2.008 -0.839 1.961 1.00 15.00 H new ATOM 0 HB3 TYR A 447 -0.698 -0.019 2.787 1.00 15.00 H new ATOM 0 HD1 TYR A 447 -1.074 2.682 2.937 1.00 15.00 H new ATOM 0 HD2 TYR A 447 -4.173 -0.214 2.535 1.00 15.00 H new ATOM 0 HE1 TYR A 447 -2.698 4.290 3.843 1.00 15.00 H new ATOM 0 HE2 TYR A 447 -5.789 1.384 3.450 1.00 15.00 H new ATOM 0 HH TYR A 447 -6.143 3.416 4.231 1.00 15.00 H new ATOM 249 N TYR A 448 0.485 -0.425 -0.906 1.00 15.00 N ATOM 250 CA TYR A 448 0.951 -1.464 -1.794 1.00 15.00 C ATOM 251 C TYR A 448 1.961 -2.351 -1.080 1.00 15.00 C ATOM 252 O TYR A 448 2.875 -1.871 -0.403 1.00 15.00 O ATOM 253 CB TYR A 448 1.580 -0.840 -3.041 1.00 15.00 C ATOM 254 CG TYR A 448 2.005 -1.846 -4.087 1.00 15.00 C ATOM 255 CD1 TYR A 448 1.059 -2.583 -4.788 1.00 15.00 C ATOM 256 CD2 TYR A 448 3.348 -2.056 -4.381 1.00 15.00 C ATOM 257 CE1 TYR A 448 1.437 -3.501 -5.749 1.00 15.00 C ATOM 258 CE2 TYR A 448 3.734 -2.972 -5.342 1.00 15.00 C ATOM 259 CZ TYR A 448 2.775 -3.692 -6.022 1.00 15.00 C ATOM 260 OH TYR A 448 3.156 -4.606 -6.979 1.00 15.00 O ATOM 0 H TYR A 448 1.031 0.436 -0.937 1.00 15.00 H new ATOM 0 HA TYR A 448 0.103 -2.078 -2.097 1.00 15.00 H new ATOM 0 HB2 TYR A 448 0.866 -0.147 -3.487 1.00 15.00 H new ATOM 0 HB3 TYR A 448 2.449 -0.254 -2.742 1.00 15.00 H new ATOM 0 HD1 TYR A 448 0.010 -2.436 -4.578 1.00 15.00 H new ATOM 0 HD2 TYR A 448 4.102 -1.494 -3.850 1.00 15.00 H new ATOM 0 HE1 TYR A 448 0.688 -4.066 -6.284 1.00 15.00 H new ATOM 0 HE2 TYR A 448 4.781 -3.123 -5.559 1.00 15.00 H new ATOM 0 HH TYR A 448 4.133 -4.618 -7.049 1.00 15.00 H new ATOM 270 N ASN A 449 1.771 -3.649 -1.232 1.00 15.00 N ATOM 271 CA ASN A 449 2.609 -4.634 -0.589 1.00 15.00 C ATOM 272 C ASN A 449 3.416 -5.403 -1.623 1.00 15.00 C ATOM 273 O ASN A 449 2.865 -6.132 -2.447 1.00 15.00 O ATOM 274 CB ASN A 449 1.728 -5.570 0.236 1.00 15.00 C ATOM 275 CG ASN A 449 2.426 -6.834 0.698 1.00 15.00 C ATOM 276 OD1 ASN A 449 3.649 -6.890 0.825 1.00 15.00 O ATOM 277 ND2 ASN A 449 1.637 -7.852 0.983 1.00 15.00 N ATOM 0 H ASN A 449 1.028 -4.047 -1.807 1.00 15.00 H new ATOM 0 HA ASN A 449 3.319 -4.139 0.074 1.00 15.00 H new ATOM 0 HB2 ASN A 449 1.362 -5.030 1.110 1.00 15.00 H new ATOM 0 HB3 ASN A 449 0.856 -5.846 -0.357 1.00 15.00 H new ATOM 0 HD21 ASN A 449 2.036 -8.727 1.323 1.00 15.00 H new ATOM 0 HD22 ASN A 449 0.628 -7.764 0.864 1.00 15.00 H new ATOM 284 N ASN A 450 4.724 -5.214 -1.585 1.00 15.00 N ATOM 285 CA ASN A 450 5.628 -5.901 -2.494 1.00 15.00 C ATOM 286 C ASN A 450 6.367 -7.019 -1.767 1.00 15.00 C ATOM 287 O ASN A 450 7.201 -7.708 -2.349 1.00 15.00 O ATOM 288 CB ASN A 450 6.621 -4.908 -3.106 1.00 15.00 C ATOM 289 CG ASN A 450 7.500 -4.235 -2.068 1.00 15.00 C ATOM 290 OD1 ASN A 450 7.113 -4.084 -0.909 1.00 15.00 O ATOM 291 ND2 ASN A 450 8.678 -3.809 -2.484 1.00 15.00 N ATOM 0 H ASN A 450 5.187 -4.585 -0.929 1.00 15.00 H new ATOM 0 HA ASN A 450 5.042 -6.345 -3.299 1.00 15.00 H new ATOM 0 HB2 ASN A 450 7.252 -5.430 -3.826 1.00 15.00 H new ATOM 0 HB3 ASN A 450 6.071 -4.146 -3.658 1.00 15.00 H new ATOM 0 HD21 ASN A 450 9.307 -3.334 -1.836 1.00 15.00 H new ATOM 0 HD22 ASN A 450 8.960 -3.955 -3.453 1.00 15.00 H new ATOM 298 N ARG A 451 6.034 -7.207 -0.493 1.00 15.00 N ATOM 299 CA ARG A 451 6.629 -8.275 0.304 1.00 15.00 C ATOM 300 C ARG A 451 6.058 -9.625 -0.113 1.00 15.00 C ATOM 301 O ARG A 451 6.792 -10.597 -0.291 1.00 15.00 O ATOM 302 CB ARG A 451 6.396 -8.049 1.804 1.00 15.00 C ATOM 303 CG ARG A 451 7.471 -7.217 2.493 1.00 15.00 C ATOM 304 CD ARG A 451 7.534 -5.791 1.968 1.00 15.00 C ATOM 305 NE ARG A 451 8.567 -5.014 2.658 1.00 15.00 N ATOM 306 CZ ARG A 451 9.025 -3.829 2.252 1.00 15.00 C ATOM 307 NH1 ARG A 451 8.539 -3.258 1.161 1.00 15.00 N1+ ATOM 308 NH2 ARG A 451 9.981 -3.215 2.940 1.00 15.00 N ATOM 0 H ARG A 451 5.356 -6.634 0.009 1.00 15.00 H new ATOM 0 HA ARG A 451 7.704 -8.267 0.123 1.00 15.00 H new ATOM 0 HB2 ARG A 451 5.432 -7.558 1.939 1.00 15.00 H new ATOM 0 HB3 ARG A 451 6.332 -9.018 2.299 1.00 15.00 H new ATOM 0 HG2 ARG A 451 7.278 -7.197 3.566 1.00 15.00 H new ATOM 0 HG3 ARG A 451 8.441 -7.695 2.353 1.00 15.00 H new ATOM 0 HD2 ARG A 451 7.740 -5.804 0.898 1.00 15.00 H new ATOM 0 HD3 ARG A 451 6.565 -5.310 2.100 1.00 15.00 H new ATOM 0 HE ARG A 451 8.965 -5.408 3.511 1.00 15.00 H new ATOM 0 HH11 ARG A 451 7.808 -3.724 0.624 1.00 15.00 H new ATOM 0 HH12 ARG A 451 8.895 -2.352 0.858 1.00 15.00 H new ATOM 0 HH21 ARG A 451 10.365 -3.650 3.779 1.00 15.00 H new ATOM 0 HH22 ARG A 451 10.331 -2.309 2.629 1.00 15.00 H new ATOM 322 N THR A 452 4.742 -9.685 -0.245 1.00 15.00 N ATOM 323 CA THR A 452 4.072 -10.896 -0.696 1.00 15.00 C ATOM 324 C THR A 452 3.304 -10.647 -1.994 1.00 15.00 C ATOM 325 O THR A 452 2.662 -11.555 -2.526 1.00 15.00 O ATOM 326 CB THR A 452 3.130 -11.454 0.388 1.00 15.00 C ATOM 327 OG1 THR A 452 2.393 -10.387 0.992 1.00 15.00 O ATOM 328 CG2 THR A 452 3.909 -12.205 1.457 1.00 15.00 C ATOM 0 H THR A 452 4.114 -8.906 -0.045 1.00 15.00 H new ATOM 0 HA THR A 452 4.843 -11.642 -0.890 1.00 15.00 H new ATOM 0 HB THR A 452 2.441 -12.150 -0.090 1.00 15.00 H new ATOM 0 HG1 THR A 452 1.489 -10.359 0.614 1.00 15.00 H new ATOM 0 HG21 THR A 452 3.219 -12.588 2.209 1.00 15.00 H new ATOM 0 HG22 THR A 452 4.445 -13.037 1.000 1.00 15.00 H new ATOM 0 HG23 THR A 452 4.622 -11.530 1.930 1.00 15.00 H new ATOM 336 N LEU A 453 3.376 -9.404 -2.484 1.00 15.00 N ATOM 337 CA LEU A 453 2.727 -9.000 -3.736 1.00 15.00 C ATOM 338 C LEU A 453 1.212 -8.952 -3.582 1.00 15.00 C ATOM 339 O LEU A 453 0.498 -9.863 -4.003 1.00 15.00 O ATOM 340 CB LEU A 453 3.131 -9.907 -4.904 1.00 15.00 C ATOM 341 CG LEU A 453 4.626 -9.912 -5.230 1.00 15.00 C ATOM 342 CD1 LEU A 453 4.929 -10.933 -6.313 1.00 15.00 C ATOM 343 CD2 LEU A 453 5.084 -8.527 -5.661 1.00 15.00 C ATOM 0 H LEU A 453 3.886 -8.650 -2.024 1.00 15.00 H new ATOM 0 HA LEU A 453 3.075 -7.993 -3.968 1.00 15.00 H new ATOM 0 HB2 LEU A 453 2.820 -10.927 -4.677 1.00 15.00 H new ATOM 0 HB3 LEU A 453 2.581 -9.597 -5.793 1.00 15.00 H new ATOM 0 HG LEU A 453 5.174 -10.190 -4.329 1.00 15.00 H new ATOM 0 HD11 LEU A 453 5.996 -10.924 -6.533 1.00 15.00 H new ATOM 0 HD12 LEU A 453 4.638 -11.925 -5.969 1.00 15.00 H new ATOM 0 HD13 LEU A 453 4.370 -10.683 -7.215 1.00 15.00 H new ATOM 0 HD21 LEU A 453 6.150 -8.551 -5.889 1.00 15.00 H new ATOM 0 HD22 LEU A 453 4.530 -8.220 -6.548 1.00 15.00 H new ATOM 0 HD23 LEU A 453 4.901 -7.816 -4.855 1.00 15.00 H new ATOM 355 N GLU A 454 0.743 -7.913 -2.909 1.00 15.00 N ATOM 356 CA GLU A 454 -0.672 -7.755 -2.604 1.00 15.00 C ATOM 357 C GLU A 454 -1.024 -6.269 -2.527 1.00 15.00 C ATOM 358 O GLU A 454 -0.237 -5.467 -2.029 1.00 15.00 O ATOM 359 CB GLU A 454 -0.975 -8.464 -1.278 1.00 15.00 C ATOM 360 CG GLU A 454 -2.419 -8.362 -0.821 1.00 15.00 C ATOM 361 CD GLU A 454 -2.735 -9.328 0.299 1.00 15.00 C ATOM 362 OE1 GLU A 454 -2.117 -9.221 1.374 1.00 15.00 O ATOM 363 OE2 GLU A 454 -3.601 -10.209 0.100 1.00 15.00 O1- ATOM 0 H GLU A 454 1.331 -7.156 -2.559 1.00 15.00 H new ATOM 0 HA GLU A 454 -1.279 -8.203 -3.391 1.00 15.00 H new ATOM 0 HB2 GLU A 454 -0.713 -9.517 -1.376 1.00 15.00 H new ATOM 0 HB3 GLU A 454 -0.332 -8.046 -0.503 1.00 15.00 H new ATOM 0 HG2 GLU A 454 -2.622 -7.344 -0.488 1.00 15.00 H new ATOM 0 HG3 GLU A 454 -3.080 -8.559 -1.665 1.00 15.00 H new ATOM 370 N SER A 455 -2.191 -5.897 -3.022 1.00 15.00 N ATOM 371 CA SER A 455 -2.634 -4.517 -2.938 1.00 15.00 C ATOM 372 C SER A 455 -3.655 -4.354 -1.815 1.00 15.00 C ATOM 373 O SER A 455 -4.742 -4.933 -1.865 1.00 15.00 O ATOM 374 CB SER A 455 -3.216 -4.061 -4.278 1.00 15.00 C ATOM 375 OG SER A 455 -4.145 -5.004 -4.792 1.00 15.00 O ATOM 0 H SER A 455 -2.846 -6.528 -3.484 1.00 15.00 H new ATOM 0 HA SER A 455 -1.775 -3.887 -2.710 1.00 15.00 H new ATOM 0 HB2 SER A 455 -3.708 -3.096 -4.152 1.00 15.00 H new ATOM 0 HB3 SER A 455 -2.409 -3.916 -4.996 1.00 15.00 H new ATOM 0 HG SER A 455 -4.686 -5.363 -4.058 1.00 15.00 H new ATOM 381 N THR A 456 -3.297 -3.579 -0.800 1.00 15.00 N ATOM 382 CA THR A 456 -4.149 -3.399 0.361 1.00 15.00 C ATOM 383 C THR A 456 -4.663 -1.962 0.423 1.00 15.00 C ATOM 384 O THR A 456 -3.886 -1.015 0.357 1.00 15.00 O ATOM 385 CB THR A 456 -3.374 -3.730 1.650 1.00 15.00 C ATOM 386 OG1 THR A 456 -2.612 -4.932 1.462 1.00 15.00 O ATOM 387 CG2 THR A 456 -4.324 -3.916 2.821 1.00 15.00 C ATOM 0 H THR A 456 -2.417 -3.064 -0.760 1.00 15.00 H new ATOM 0 HA THR A 456 -4.998 -4.077 0.274 1.00 15.00 H new ATOM 0 HB THR A 456 -2.706 -2.897 1.870 1.00 15.00 H new ATOM 0 HG1 THR A 456 -2.119 -5.139 2.283 1.00 15.00 H new ATOM 0 HG21 THR A 456 -3.753 -4.149 3.720 1.00 15.00 H new ATOM 0 HG22 THR A 456 -4.891 -2.998 2.979 1.00 15.00 H new ATOM 0 HG23 THR A 456 -5.011 -4.734 2.606 1.00 15.00 H new ATOM 395 N TRP A 457 -5.975 -1.797 0.503 1.00 15.00 N ATOM 396 CA TRP A 457 -6.559 -0.460 0.551 1.00 15.00 C ATOM 397 C TRP A 457 -7.289 -0.205 1.873 1.00 15.00 C ATOM 398 O TRP A 457 -7.832 0.878 2.098 1.00 15.00 O ATOM 399 CB TRP A 457 -7.467 -0.258 -0.668 1.00 15.00 C ATOM 400 CG TRP A 457 -6.675 -0.289 -1.942 1.00 15.00 C ATOM 401 CD1 TRP A 457 -6.134 -1.393 -2.544 1.00 15.00 C ATOM 402 CD2 TRP A 457 -6.306 0.830 -2.754 1.00 15.00 C ATOM 403 NE1 TRP A 457 -5.431 -1.024 -3.661 1.00 15.00 N ATOM 404 CE2 TRP A 457 -5.524 0.331 -3.815 1.00 15.00 C ATOM 405 CE3 TRP A 457 -6.552 2.205 -2.688 1.00 15.00 C ATOM 406 CZ2 TRP A 457 -4.987 1.154 -4.793 1.00 15.00 C ATOM 407 CZ3 TRP A 457 -6.022 3.022 -3.669 1.00 15.00 C ATOM 408 CH2 TRP A 457 -5.243 2.493 -4.707 1.00 15.00 C ATOM 0 H TRP A 457 -6.651 -2.561 0.536 1.00 15.00 H new ATOM 0 HA TRP A 457 -5.759 0.279 0.509 1.00 15.00 H new ATOM 0 HB2 TRP A 457 -8.229 -1.037 -0.691 1.00 15.00 H new ATOM 0 HB3 TRP A 457 -7.988 0.696 -0.583 1.00 15.00 H new ATOM 0 HD1 TRP A 457 -6.245 -2.407 -2.190 1.00 15.00 H new ATOM 0 HE1 TRP A 457 -4.921 -1.657 -4.277 1.00 15.00 H new ATOM 0 HE3 TRP A 457 -7.144 2.620 -1.886 1.00 15.00 H new ATOM 0 HZ2 TRP A 457 -4.387 0.750 -5.595 1.00 15.00 H new ATOM 0 HZ3 TRP A 457 -6.211 4.085 -3.635 1.00 15.00 H new ATOM 0 HH2 TRP A 457 -4.837 3.158 -5.455 1.00 15.00 H new ATOM 419 N GLU A 458 -7.300 -1.210 2.737 1.00 15.00 N ATOM 420 CA GLU A 458 -7.809 -1.079 4.092 1.00 15.00 C ATOM 421 C GLU A 458 -6.693 -1.404 5.085 1.00 15.00 C ATOM 422 O GLU A 458 -6.124 -2.493 5.039 1.00 15.00 O ATOM 423 CB GLU A 458 -9.021 -2.001 4.309 1.00 15.00 C ATOM 424 CG GLU A 458 -8.814 -3.447 3.861 1.00 15.00 C ATOM 425 CD GLU A 458 -8.815 -3.604 2.350 1.00 15.00 C ATOM 426 OE1 GLU A 458 -9.908 -3.558 1.746 1.00 15.00 O1- ATOM 427 OE2 GLU A 458 -7.724 -3.749 1.759 1.00 15.00 O ATOM 0 H GLU A 458 -6.954 -2.144 2.515 1.00 15.00 H new ATOM 0 HA GLU A 458 -8.141 -0.053 4.253 1.00 15.00 H new ATOM 0 HB2 GLU A 458 -9.278 -1.997 5.368 1.00 15.00 H new ATOM 0 HB3 GLU A 458 -9.875 -1.588 3.772 1.00 15.00 H new ATOM 0 HG2 GLU A 458 -7.867 -3.813 4.259 1.00 15.00 H new ATOM 0 HG3 GLU A 458 -9.601 -4.070 4.286 1.00 15.00 H new ATOM 434 N LYS A 459 -6.366 -0.461 5.961 1.00 15.00 N ATOM 435 CA LYS A 459 -5.284 -0.662 6.927 1.00 15.00 C ATOM 436 C LYS A 459 -5.639 -1.740 7.949 1.00 15.00 C ATOM 437 O LYS A 459 -6.615 -1.593 8.686 1.00 15.00 O ATOM 438 CB LYS A 459 -4.946 0.641 7.652 1.00 15.00 C ATOM 439 CG LYS A 459 -4.377 1.704 6.732 1.00 15.00 C ATOM 440 CD LYS A 459 -3.734 2.849 7.498 1.00 15.00 C ATOM 441 CE LYS A 459 -2.517 2.383 8.283 1.00 15.00 C ATOM 442 NZ LYS A 459 -1.694 3.523 8.755 1.00 15.00 N1+ ATOM 0 H LYS A 459 -6.829 0.446 6.025 1.00 15.00 H new ATOM 0 HA LYS A 459 -4.411 -0.992 6.364 1.00 15.00 H new ATOM 0 HB2 LYS A 459 -5.846 1.027 8.131 1.00 15.00 H new ATOM 0 HB3 LYS A 459 -4.227 0.433 8.445 1.00 15.00 H new ATOM 0 HG2 LYS A 459 -3.637 1.251 6.072 1.00 15.00 H new ATOM 0 HG3 LYS A 459 -5.172 2.096 6.098 1.00 15.00 H new ATOM 0 HD2 LYS A 459 -3.440 3.634 6.801 1.00 15.00 H new ATOM 0 HD3 LYS A 459 -4.463 3.286 8.181 1.00 15.00 H new ATOM 0 HE2 LYS A 459 -2.842 1.791 9.139 1.00 15.00 H new ATOM 0 HE3 LYS A 459 -1.909 1.731 7.656 1.00 15.00 H new ATOM 0 HZ1 LYS A 459 -1.008 3.187 9.461 1.00 15.00 H new ATOM 0 HZ2 LYS A 459 -1.185 3.941 7.950 1.00 15.00 H new ATOM 0 HZ3 LYS A 459 -2.310 4.241 9.186 1.00 15.00 H new ATOM 456 N PRO A 460 -4.858 -2.842 7.993 1.00 15.00 N ATOM 457 CA PRO A 460 -5.036 -3.912 8.981 1.00 15.00 C ATOM 458 C PRO A 460 -5.200 -3.372 10.399 1.00 15.00 C ATOM 459 O PRO A 460 -6.297 -3.536 10.975 1.00 15.00 O ATOM 460 CB PRO A 460 -3.741 -4.717 8.870 1.00 15.00 C ATOM 461 CG PRO A 460 -3.284 -4.514 7.468 1.00 15.00 C ATOM 462 CD PRO A 460 -3.748 -3.141 7.061 1.00 15.00 C ATOM 463 OXT PRO A 460 -4.236 -2.768 10.921 1.00 15.00 O ATOM 0 HA PRO A 460 -5.937 -4.495 8.789 1.00 15.00 H new ATOM 0 HB2 PRO A 460 -2.995 -4.366 9.583 1.00 15.00 H new ATOM 0 HB3 PRO A 460 -3.912 -5.773 9.081 1.00 15.00 H new ATOM 0 HG2 PRO A 460 -2.199 -4.593 7.398 1.00 15.00 H new ATOM 0 HG3 PRO A 460 -3.702 -5.276 6.810 1.00 15.00 H new ATOM 0 HD2 PRO A 460 -2.946 -2.408 7.148 1.00 15.00 H new ATOM 0 HD3 PRO A 460 -4.083 -3.125 6.024 1.00 15.00 H new TER 471 PRO A 460