USER MOD reduce.3.24.130724 H: found=0, std=0, add=211, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 212 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 110:sc= 1.05 USER MOD Set 1.2: A 459 LYS NZ :NH3+ 135:sc= 1.22 (180deg=0) USER MOD Single : A 436 THR OG1 : rot 180:sc= 0 USER MOD Single : A 439 LYS NZ :NH3+ 153:sc= -0.46! (180deg=-2.47!) USER MOD Single : A 440 THR OG1 : rot -52:sc= 0.467 USER MOD Single : A 444 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 445 THR OG1 : rot 180:sc= 0 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 449 ASN : amide:sc= -6.63! C(o=-6.6!,f=-10!) USER MOD Single : A 450 ASN :FLIP amide:sc= -0.229 F(o=-1.6!,f=-0.23) USER MOD Single : A 452 THR OG1 : rot -91:sc= 0.357 USER MOD Single : A 455 SER OG : rot 44:sc= 0.0708 USER MOD Single : A 456 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 12 N GLU A 434 -8.633 4.360 3.034 1.00 15.00 N ATOM 13 CA GLU A 434 -7.922 4.929 1.896 1.00 15.00 C ATOM 14 C GLU A 434 -6.551 4.281 1.732 1.00 15.00 C ATOM 15 O GLU A 434 -5.882 4.462 0.714 1.00 15.00 O ATOM 16 CB GLU A 434 -7.797 6.452 2.040 1.00 15.00 C ATOM 17 CG GLU A 434 -7.153 6.908 3.343 1.00 15.00 C ATOM 18 CD GLU A 434 -7.238 8.410 3.537 1.00 15.00 C ATOM 19 OE1 GLU A 434 -8.264 8.891 4.070 1.00 15.00 O ATOM 20 OE2 GLU A 434 -6.296 9.124 3.144 1.00 15.00 O1- ATOM 0 HA GLU A 434 -8.500 4.721 0.996 1.00 15.00 H new ATOM 0 HB2 GLU A 434 -7.212 6.837 1.205 1.00 15.00 H new ATOM 0 HB3 GLU A 434 -8.790 6.895 1.965 1.00 15.00 H new ATOM 0 HG2 GLU A 434 -7.641 6.408 4.180 1.00 15.00 H new ATOM 0 HG3 GLU A 434 -6.107 6.602 3.354 1.00 15.00 H new ATOM 27 N TRP A 435 -6.137 3.522 2.737 1.00 15.00 N ATOM 28 CA TRP A 435 -4.892 2.777 2.658 1.00 15.00 C ATOM 29 C TRP A 435 -5.193 1.315 2.350 1.00 15.00 C ATOM 30 O TRP A 435 -5.708 0.589 3.200 1.00 15.00 O ATOM 31 CB TRP A 435 -4.104 2.888 3.972 1.00 15.00 C ATOM 32 CG TRP A 435 -4.009 4.295 4.488 1.00 15.00 C ATOM 33 CD1 TRP A 435 -4.675 4.817 5.557 1.00 15.00 C ATOM 34 CD2 TRP A 435 -3.218 5.360 3.950 1.00 15.00 C ATOM 35 NE1 TRP A 435 -4.358 6.142 5.711 1.00 15.00 N ATOM 36 CE2 TRP A 435 -3.465 6.501 4.738 1.00 15.00 C ATOM 37 CE3 TRP A 435 -2.329 5.461 2.883 1.00 15.00 C ATOM 38 CZ2 TRP A 435 -2.859 7.726 4.484 1.00 15.00 C ATOM 39 CZ3 TRP A 435 -1.727 6.677 2.634 1.00 15.00 C ATOM 40 CH2 TRP A 435 -1.993 7.796 3.429 1.00 15.00 C ATOM 0 H TRP A 435 -6.645 3.407 3.614 1.00 15.00 H new ATOM 0 HA TRP A 435 -4.281 3.199 1.860 1.00 15.00 H new ATOM 0 HB2 TRP A 435 -4.580 2.262 4.727 1.00 15.00 H new ATOM 0 HB3 TRP A 435 -3.099 2.495 3.820 1.00 15.00 H new ATOM 0 HD1 TRP A 435 -5.354 4.266 6.191 1.00 15.00 H new ATOM 0 HE1 TRP A 435 -4.728 6.760 6.433 1.00 15.00 H new ATOM 0 HE3 TRP A 435 -2.115 4.604 2.262 1.00 15.00 H new ATOM 0 HZ2 TRP A 435 -3.065 8.591 5.098 1.00 15.00 H new ATOM 0 HZ3 TRP A 435 -1.036 6.766 1.808 1.00 15.00 H new ATOM 0 HH2 TRP A 435 -1.505 8.733 3.205 1.00 15.00 H new ATOM 51 N THR A 436 -4.909 0.889 1.128 1.00 15.00 N ATOM 52 CA THR A 436 -5.144 -0.495 0.744 1.00 15.00 C ATOM 53 C THR A 436 -3.920 -1.342 1.027 1.00 15.00 C ATOM 54 O THR A 436 -2.835 -1.065 0.530 1.00 15.00 O ATOM 55 CB THR A 436 -5.504 -0.631 -0.749 1.00 15.00 C ATOM 56 OG1 THR A 436 -6.764 0.004 -1.002 1.00 15.00 O ATOM 57 CG2 THR A 436 -5.561 -2.105 -1.170 1.00 15.00 C ATOM 0 H THR A 436 -4.519 1.476 0.391 1.00 15.00 H new ATOM 0 HA THR A 436 -5.989 -0.844 1.338 1.00 15.00 H new ATOM 0 HB THR A 436 -4.728 -0.142 -1.338 1.00 15.00 H new ATOM 0 HG1 THR A 436 -6.989 -0.083 -1.952 1.00 15.00 H new ATOM 0 HG21 THR A 436 -5.817 -2.172 -2.227 1.00 15.00 H new ATOM 0 HG22 THR A 436 -4.589 -2.569 -1.002 1.00 15.00 H new ATOM 0 HG23 THR A 436 -6.317 -2.623 -0.580 1.00 15.00 H new ATOM 65 N GLU A 437 -4.111 -2.381 1.816 1.00 15.00 N ATOM 66 CA GLU A 437 -3.046 -3.318 2.106 1.00 15.00 C ATOM 67 C GLU A 437 -3.061 -4.441 1.071 1.00 15.00 C ATOM 68 O GLU A 437 -3.861 -5.373 1.159 1.00 15.00 O ATOM 69 CB GLU A 437 -3.220 -3.884 3.523 1.00 15.00 C ATOM 70 CG GLU A 437 -4.626 -4.386 3.811 1.00 15.00 C ATOM 71 CD GLU A 437 -4.712 -5.184 5.090 1.00 15.00 C ATOM 72 OE1 GLU A 437 -3.925 -6.141 5.250 1.00 15.00 O1- ATOM 73 OE2 GLU A 437 -5.576 -4.872 5.936 1.00 15.00 O ATOM 0 H GLU A 437 -4.999 -2.597 2.269 1.00 15.00 H new ATOM 0 HA GLU A 437 -2.085 -2.807 2.056 1.00 15.00 H new ATOM 0 HB2 GLU A 437 -2.515 -4.702 3.667 1.00 15.00 H new ATOM 0 HB3 GLU A 437 -2.964 -3.111 4.248 1.00 15.00 H new ATOM 0 HG2 GLU A 437 -5.305 -3.536 3.872 1.00 15.00 H new ATOM 0 HG3 GLU A 437 -4.964 -5.004 2.979 1.00 15.00 H new ATOM 80 N ARG A 438 -2.193 -4.352 0.069 1.00 15.00 N ATOM 81 CA ARG A 438 -2.265 -5.286 -1.036 1.00 15.00 C ATOM 82 C ARG A 438 -1.341 -6.448 -0.779 1.00 15.00 C ATOM 83 O ARG A 438 -0.124 -6.331 -0.919 1.00 15.00 O ATOM 84 CB ARG A 438 -1.945 -4.616 -2.375 1.00 15.00 C ATOM 85 CG ARG A 438 -2.977 -3.583 -2.792 1.00 15.00 C ATOM 86 CD ARG A 438 -2.933 -3.315 -4.288 1.00 15.00 C ATOM 87 NE ARG A 438 -3.344 -4.484 -5.064 1.00 15.00 N ATOM 88 CZ ARG A 438 -3.712 -4.449 -6.344 1.00 15.00 C ATOM 89 NH1 ARG A 438 -3.694 -3.302 -7.020 1.00 15.00 N1+ ATOM 90 NH2 ARG A 438 -4.099 -5.567 -6.947 1.00 15.00 N ATOM 0 H ARG A 438 -1.449 -3.657 0.003 1.00 15.00 H new ATOM 0 HA ARG A 438 -3.290 -5.652 -1.105 1.00 15.00 H new ATOM 0 HB2 ARG A 438 -0.968 -4.137 -2.309 1.00 15.00 H new ATOM 0 HB3 ARG A 438 -1.874 -5.381 -3.148 1.00 15.00 H new ATOM 0 HG2 ARG A 438 -3.972 -3.930 -2.514 1.00 15.00 H new ATOM 0 HG3 ARG A 438 -2.801 -2.654 -2.251 1.00 15.00 H new ATOM 0 HD2 ARG A 438 -3.585 -2.474 -4.525 1.00 15.00 H new ATOM 0 HD3 ARG A 438 -1.922 -3.026 -4.575 1.00 15.00 H new ATOM 0 HE ARG A 438 -3.349 -5.389 -4.593 1.00 15.00 H new ATOM 0 HH11 ARG A 438 -3.397 -2.442 -6.558 1.00 15.00 H new ATOM 0 HH12 ARG A 438 -3.977 -3.283 -8.000 1.00 15.00 H new ATOM 0 HH21 ARG A 438 -4.113 -6.446 -6.430 1.00 15.00 H new ATOM 0 HH22 ARG A 438 -4.382 -5.546 -7.927 1.00 15.00 H new ATOM 104 N LYS A 439 -1.922 -7.551 -0.355 1.00 15.00 N ATOM 105 CA LYS A 439 -1.147 -8.715 -0.001 1.00 15.00 C ATOM 106 C LYS A 439 -0.956 -9.607 -1.217 1.00 15.00 C ATOM 107 O LYS A 439 -1.861 -10.327 -1.636 1.00 15.00 O ATOM 108 CB LYS A 439 -1.780 -9.488 1.176 1.00 15.00 C ATOM 109 CG LYS A 439 -3.206 -9.993 0.940 1.00 15.00 C ATOM 110 CD LYS A 439 -4.259 -8.895 1.063 1.00 15.00 C ATOM 111 CE LYS A 439 -4.581 -8.547 2.514 1.00 15.00 C ATOM 112 NZ LYS A 439 -3.485 -7.801 3.185 1.00 15.00 N1+ ATOM 0 H LYS A 439 -2.930 -7.663 -0.248 1.00 15.00 H new ATOM 0 HA LYS A 439 -0.166 -8.380 0.337 1.00 15.00 H new ATOM 0 HB2 LYS A 439 -1.145 -10.342 1.411 1.00 15.00 H new ATOM 0 HB3 LYS A 439 -1.782 -8.841 2.054 1.00 15.00 H new ATOM 0 HG2 LYS A 439 -3.268 -10.437 -0.053 1.00 15.00 H new ATOM 0 HG3 LYS A 439 -3.428 -10.783 1.657 1.00 15.00 H new ATOM 0 HD2 LYS A 439 -3.907 -8.001 0.549 1.00 15.00 H new ATOM 0 HD3 LYS A 439 -5.171 -9.214 0.559 1.00 15.00 H new ATOM 0 HE2 LYS A 439 -5.493 -7.950 2.546 1.00 15.00 H new ATOM 0 HE3 LYS A 439 -4.781 -9.465 3.067 1.00 15.00 H new ATOM 0 HZ1 LYS A 439 -3.881 -7.211 3.944 1.00 15.00 H new ATOM 0 HZ2 LYS A 439 -2.804 -8.475 3.590 1.00 15.00 H new ATOM 0 HZ3 LYS A 439 -3.002 -7.195 2.491 1.00 15.00 H new ATOM 126 N THR A 440 0.213 -9.504 -1.817 1.00 15.00 N ATOM 127 CA THR A 440 0.555 -10.354 -2.949 1.00 15.00 C ATOM 128 C THR A 440 1.221 -11.644 -2.476 1.00 15.00 C ATOM 129 O THR A 440 1.903 -11.666 -1.441 1.00 15.00 O ATOM 130 CB THR A 440 1.482 -9.636 -3.948 1.00 15.00 C ATOM 131 OG1 THR A 440 2.659 -9.157 -3.285 1.00 15.00 O ATOM 132 CG2 THR A 440 0.760 -8.475 -4.616 1.00 15.00 C ATOM 0 H THR A 440 0.942 -8.845 -1.544 1.00 15.00 H new ATOM 0 HA THR A 440 -0.379 -10.592 -3.459 1.00 15.00 H new ATOM 0 HB THR A 440 1.773 -10.355 -4.714 1.00 15.00 H new ATOM 0 HG1 THR A 440 2.401 -8.629 -2.501 1.00 15.00 H new ATOM 0 HG21 THR A 440 1.434 -7.983 -5.317 1.00 15.00 H new ATOM 0 HG22 THR A 440 -0.112 -8.849 -5.152 1.00 15.00 H new ATOM 0 HG23 THR A 440 0.440 -7.760 -3.857 1.00 15.00 H new ATOM 140 N ALA A 441 1.024 -12.710 -3.252 1.00 15.00 N ATOM 141 CA ALA A 441 1.416 -14.062 -2.857 1.00 15.00 C ATOM 142 C ALA A 441 2.929 -14.270 -2.829 1.00 15.00 C ATOM 143 O ALA A 441 3.396 -15.382 -2.591 1.00 15.00 O ATOM 144 CB ALA A 441 0.766 -15.077 -3.781 1.00 15.00 C ATOM 0 H ALA A 441 0.588 -12.660 -4.173 1.00 15.00 H new ATOM 0 HA ALA A 441 1.066 -14.205 -1.835 1.00 15.00 H new ATOM 0 HB1 ALA A 441 1.062 -16.083 -3.482 1.00 15.00 H new ATOM 0 HB2 ALA A 441 -0.318 -14.984 -3.719 1.00 15.00 H new ATOM 0 HB3 ALA A 441 1.088 -14.894 -4.806 1.00 15.00 H new ATOM 150 N ASP A 442 3.697 -13.219 -3.073 1.00 15.00 N ATOM 151 CA ASP A 442 5.144 -13.295 -2.886 1.00 15.00 C ATOM 152 C ASP A 442 5.464 -13.119 -1.406 1.00 15.00 C ATOM 153 O ASP A 442 6.586 -13.346 -0.954 1.00 15.00 O ATOM 154 CB ASP A 442 5.871 -12.234 -3.726 1.00 15.00 C ATOM 155 CG ASP A 442 7.381 -12.268 -3.540 1.00 15.00 C ATOM 156 OD1 ASP A 442 8.024 -13.231 -4.005 1.00 15.00 O1- ATOM 157 OD2 ASP A 442 7.931 -11.332 -2.922 1.00 15.00 O ATOM 0 H ASP A 442 3.353 -12.315 -3.396 1.00 15.00 H new ATOM 0 HA ASP A 442 5.493 -14.271 -3.223 1.00 15.00 H new ATOM 0 HB2 ASP A 442 5.636 -12.387 -4.779 1.00 15.00 H new ATOM 0 HB3 ASP A 442 5.498 -11.246 -3.456 1.00 15.00 H new ATOM 162 N GLY A 443 4.446 -12.734 -0.647 1.00 15.00 N ATOM 163 CA GLY A 443 4.622 -12.490 0.767 1.00 15.00 C ATOM 164 C GLY A 443 4.990 -11.050 1.043 1.00 15.00 C ATOM 165 O GLY A 443 5.726 -10.757 1.989 1.00 15.00 O ATOM 0 H GLY A 443 3.497 -12.586 -0.990 1.00 15.00 H new ATOM 0 HA2 GLY A 443 3.702 -12.739 1.297 1.00 15.00 H new ATOM 0 HA3 GLY A 443 5.401 -13.146 1.156 1.00 15.00 H new ATOM 169 N LYS A 444 4.480 -10.149 0.216 1.00 15.00 N ATOM 170 CA LYS A 444 4.758 -8.731 0.377 1.00 15.00 C ATOM 171 C LYS A 444 3.492 -7.900 0.203 1.00 15.00 C ATOM 172 O LYS A 444 2.854 -7.908 -0.854 1.00 15.00 O ATOM 173 CB LYS A 444 5.861 -8.271 -0.588 1.00 15.00 C ATOM 174 CG LYS A 444 5.608 -8.599 -2.050 1.00 15.00 C ATOM 175 CD LYS A 444 6.795 -8.193 -2.909 1.00 15.00 C ATOM 176 CE LYS A 444 6.610 -8.614 -4.358 1.00 15.00 C ATOM 177 NZ LYS A 444 7.846 -8.404 -5.159 1.00 15.00 N1+ ATOM 0 H LYS A 444 3.873 -10.375 -0.572 1.00 15.00 H new ATOM 0 HA LYS A 444 5.120 -8.575 1.393 1.00 15.00 H new ATOM 0 HB2 LYS A 444 5.984 -7.193 -0.489 1.00 15.00 H new ATOM 0 HB3 LYS A 444 6.803 -8.729 -0.285 1.00 15.00 H new ATOM 0 HG2 LYS A 444 5.422 -9.667 -2.161 1.00 15.00 H new ATOM 0 HG3 LYS A 444 4.712 -8.082 -2.393 1.00 15.00 H new ATOM 0 HD2 LYS A 444 6.928 -7.112 -2.858 1.00 15.00 H new ATOM 0 HD3 LYS A 444 7.704 -8.645 -2.512 1.00 15.00 H new ATOM 0 HE2 LYS A 444 6.326 -9.666 -4.397 1.00 15.00 H new ATOM 0 HE3 LYS A 444 5.791 -8.046 -4.799 1.00 15.00 H new ATOM 0 HZ1 LYS A 444 7.678 -8.703 -6.141 1.00 15.00 H new ATOM 0 HZ2 LYS A 444 8.103 -7.396 -5.143 1.00 15.00 H new ATOM 0 HZ3 LYS A 444 8.622 -8.965 -4.754 1.00 15.00 H new ATOM 191 N THR A 445 3.123 -7.213 1.266 1.00 15.00 N ATOM 192 CA THR A 445 1.963 -6.346 1.267 1.00 15.00 C ATOM 193 C THR A 445 2.394 -4.892 1.088 1.00 15.00 C ATOM 194 O THR A 445 3.464 -4.501 1.557 1.00 15.00 O ATOM 195 CB THR A 445 1.191 -6.517 2.586 1.00 15.00 C ATOM 196 OG1 THR A 445 0.898 -7.906 2.789 1.00 15.00 O ATOM 197 CG2 THR A 445 -0.102 -5.728 2.583 1.00 15.00 C ATOM 0 H THR A 445 3.621 -7.241 2.156 1.00 15.00 H new ATOM 0 HA THR A 445 1.311 -6.618 0.437 1.00 15.00 H new ATOM 0 HB THR A 445 1.817 -6.138 3.394 1.00 15.00 H new ATOM 0 HG1 THR A 445 0.407 -8.017 3.630 1.00 15.00 H new ATOM 0 HG21 THR A 445 -0.619 -5.874 3.531 1.00 15.00 H new ATOM 0 HG22 THR A 445 0.118 -4.669 2.449 1.00 15.00 H new ATOM 0 HG23 THR A 445 -0.737 -6.073 1.767 1.00 15.00 H new ATOM 205 N TYR A 446 1.578 -4.091 0.407 1.00 15.00 N ATOM 206 CA TYR A 446 1.938 -2.709 0.147 1.00 15.00 C ATOM 207 C TYR A 446 0.699 -1.840 0.144 1.00 15.00 C ATOM 208 O TYR A 446 -0.366 -2.271 -0.292 1.00 15.00 O ATOM 209 CB TYR A 446 2.706 -2.571 -1.177 1.00 15.00 C ATOM 210 CG TYR A 446 2.062 -3.239 -2.378 1.00 15.00 C ATOM 211 CD1 TYR A 446 1.045 -2.615 -3.091 1.00 15.00 C ATOM 212 CD2 TYR A 446 2.499 -4.481 -2.818 1.00 15.00 C ATOM 213 CE1 TYR A 446 0.483 -3.210 -4.204 1.00 15.00 C ATOM 214 CE2 TYR A 446 1.939 -5.084 -3.926 1.00 15.00 C ATOM 215 CZ TYR A 446 0.931 -4.445 -4.616 1.00 15.00 C ATOM 216 OH TYR A 446 0.373 -5.044 -5.722 1.00 15.00 O ATOM 0 H TYR A 446 0.674 -4.376 0.031 1.00 15.00 H new ATOM 0 HA TYR A 446 2.600 -2.373 0.945 1.00 15.00 H new ATOM 0 HB2 TYR A 446 2.830 -1.510 -1.396 1.00 15.00 H new ATOM 0 HB3 TYR A 446 3.704 -2.988 -1.043 1.00 15.00 H new ATOM 0 HD1 TYR A 446 0.688 -1.648 -2.769 1.00 15.00 H new ATOM 0 HD2 TYR A 446 3.291 -4.984 -2.284 1.00 15.00 H new ATOM 0 HE1 TYR A 446 -0.304 -2.709 -4.748 1.00 15.00 H new ATOM 0 HE2 TYR A 446 2.289 -6.053 -4.251 1.00 15.00 H new ATOM 0 HH TYR A 446 0.804 -5.910 -5.877 1.00 15.00 H new ATOM 226 N TYR A 447 0.841 -0.620 0.618 1.00 15.00 N ATOM 227 CA TYR A 447 -0.293 0.262 0.762 1.00 15.00 C ATOM 228 C TYR A 447 -0.484 1.116 -0.480 1.00 15.00 C ATOM 229 O TYR A 447 0.304 2.017 -0.768 1.00 15.00 O ATOM 230 CB TYR A 447 -0.147 1.117 2.019 1.00 15.00 C ATOM 231 CG TYR A 447 -0.024 0.270 3.267 1.00 15.00 C ATOM 232 CD1 TYR A 447 -1.000 -0.665 3.581 1.00 15.00 C ATOM 233 CD2 TYR A 447 1.071 0.386 4.113 1.00 15.00 C ATOM 234 CE1 TYR A 447 -0.891 -1.462 4.699 1.00 15.00 C ATOM 235 CE2 TYR A 447 1.183 -0.408 5.238 1.00 15.00 C ATOM 236 CZ TYR A 447 0.200 -1.331 5.523 1.00 15.00 C ATOM 237 OH TYR A 447 0.311 -2.130 6.633 1.00 15.00 O ATOM 0 H TYR A 447 1.732 -0.218 0.910 1.00 15.00 H new ATOM 0 HA TYR A 447 -1.191 -0.346 0.874 1.00 15.00 H new ATOM 0 HB2 TYR A 447 0.732 1.754 1.925 1.00 15.00 H new ATOM 0 HB3 TYR A 447 -1.010 1.777 2.112 1.00 15.00 H new ATOM 0 HD1 TYR A 447 -1.861 -0.770 2.937 1.00 15.00 H new ATOM 0 HD2 TYR A 447 1.844 1.106 3.889 1.00 15.00 H new ATOM 0 HE1 TYR A 447 -1.659 -2.186 4.927 1.00 15.00 H new ATOM 0 HE2 TYR A 447 2.037 -0.306 5.891 1.00 15.00 H new ATOM 0 HH TYR A 447 1.037 -2.775 6.500 1.00 15.00 H new ATOM 247 N TYR A 448 -1.531 0.797 -1.217 1.00 15.00 N ATOM 248 CA TYR A 448 -1.884 1.524 -2.420 1.00 15.00 C ATOM 249 C TYR A 448 -2.824 2.664 -2.043 1.00 15.00 C ATOM 250 O TYR A 448 -3.934 2.429 -1.558 1.00 15.00 O ATOM 251 CB TYR A 448 -2.568 0.565 -3.406 1.00 15.00 C ATOM 252 CG TYR A 448 -2.537 0.994 -4.861 1.00 15.00 C ATOM 253 CD1 TYR A 448 -2.342 2.321 -5.234 1.00 15.00 C ATOM 254 CD2 TYR A 448 -2.717 0.054 -5.867 1.00 15.00 C ATOM 255 CE1 TYR A 448 -2.325 2.692 -6.567 1.00 15.00 C ATOM 256 CE2 TYR A 448 -2.700 0.417 -7.199 1.00 15.00 C ATOM 257 CZ TYR A 448 -2.503 1.736 -7.544 1.00 15.00 C ATOM 258 OH TYR A 448 -2.491 2.098 -8.872 1.00 15.00 O ATOM 0 H TYR A 448 -2.161 0.025 -0.998 1.00 15.00 H new ATOM 0 HA TYR A 448 -0.993 1.936 -2.894 1.00 15.00 H new ATOM 0 HB2 TYR A 448 -2.094 -0.413 -3.323 1.00 15.00 H new ATOM 0 HB3 TYR A 448 -3.608 0.441 -3.104 1.00 15.00 H new ATOM 0 HD1 TYR A 448 -2.202 3.073 -4.471 1.00 15.00 H new ATOM 0 HD2 TYR A 448 -2.873 -0.981 -5.602 1.00 15.00 H new ATOM 0 HE1 TYR A 448 -2.173 3.726 -6.841 1.00 15.00 H new ATOM 0 HE2 TYR A 448 -2.840 -0.330 -7.967 1.00 15.00 H new ATOM 0 HH TYR A 448 -2.629 1.304 -9.429 1.00 15.00 H new ATOM 268 N ASN A 449 -2.359 3.891 -2.228 1.00 15.00 N ATOM 269 CA ASN A 449 -3.121 5.069 -1.839 1.00 15.00 C ATOM 270 C ASN A 449 -3.418 5.935 -3.056 1.00 15.00 C ATOM 271 O ASN A 449 -2.595 6.054 -3.961 1.00 15.00 O ATOM 272 CB ASN A 449 -2.341 5.876 -0.799 1.00 15.00 C ATOM 273 CG ASN A 449 -3.090 7.111 -0.335 1.00 15.00 C ATOM 274 OD1 ASN A 449 -4.320 7.147 -0.334 1.00 15.00 O ATOM 275 ND2 ASN A 449 -2.356 8.134 0.062 1.00 15.00 N ATOM 0 H ASN A 449 -1.452 4.097 -2.648 1.00 15.00 H new ATOM 0 HA ASN A 449 -4.066 4.745 -1.403 1.00 15.00 H new ATOM 0 HB2 ASN A 449 -2.126 5.242 0.061 1.00 15.00 H new ATOM 0 HB3 ASN A 449 -1.382 6.175 -1.222 1.00 15.00 H new ATOM 0 HD21 ASN A 449 -2.807 8.991 0.383 1.00 15.00 H new ATOM 0 HD22 ASN A 449 -1.338 8.068 0.047 1.00 15.00 H new ATOM 282 N ASN A 450 -4.586 6.554 -3.060 1.00 15.00 N ATOM 283 CA ASN A 450 -5.019 7.351 -4.194 1.00 15.00 C ATOM 284 C ASN A 450 -5.010 8.843 -3.852 1.00 15.00 C ATOM 285 O ASN A 450 -5.463 9.668 -4.643 1.00 15.00 O ATOM 286 CB ASN A 450 -6.424 6.919 -4.631 1.00 15.00 C ATOM 287 CG ASN A 450 -6.809 7.457 -6.000 1.00 15.00 C ATOM 288 OD1 ASN A 450 -5.833 7.591 -6.886 1.00 15.00 O flip ATOM 289 ND2 ASN A 450 -7.982 7.731 -6.263 1.00 15.00 N flip ATOM 0 H ASN A 450 -5.253 6.520 -2.289 1.00 15.00 H new ATOM 0 HA ASN A 450 -4.321 7.187 -5.015 1.00 15.00 H new ATOM 0 HB2 ASN A 450 -6.476 5.830 -4.646 1.00 15.00 H new ATOM 0 HB3 ASN A 450 -7.150 7.262 -3.894 1.00 15.00 H new ATOM 0 HD21 ASN A 450 -8.705 7.614 -5.553 1.00 15.00 H new ATOM 0 HD22 ASN A 450 -8.230 8.075 -7.191 1.00 15.00 H new ATOM 296 N ARG A 451 -4.473 9.200 -2.681 1.00 15.00 N ATOM 297 CA ARG A 451 -4.418 10.606 -2.279 1.00 15.00 C ATOM 298 C ARG A 451 -3.574 11.415 -3.259 1.00 15.00 C ATOM 299 O ARG A 451 -3.979 12.491 -3.698 1.00 15.00 O ATOM 300 CB ARG A 451 -3.897 10.769 -0.851 1.00 15.00 C ATOM 301 CG ARG A 451 -4.884 10.295 0.203 1.00 15.00 C ATOM 302 CD ARG A 451 -6.221 11.009 0.075 1.00 15.00 C ATOM 303 NE ARG A 451 -7.194 10.539 1.059 1.00 15.00 N ATOM 304 CZ ARG A 451 -8.505 10.772 0.986 1.00 15.00 C ATOM 305 NH1 ARG A 451 -9.012 11.417 -0.058 1.00 15.00 N1+ ATOM 306 NH2 ARG A 451 -9.313 10.334 1.943 1.00 15.00 N ATOM 0 H ARG A 451 -4.077 8.546 -2.006 1.00 15.00 H new ATOM 0 HA ARG A 451 -5.437 10.991 -2.299 1.00 15.00 H new ATOM 0 HB2 ARG A 451 -2.966 10.212 -0.745 1.00 15.00 H new ATOM 0 HB3 ARG A 451 -3.662 11.819 -0.674 1.00 15.00 H new ATOM 0 HG2 ARG A 451 -5.034 9.220 0.106 1.00 15.00 H new ATOM 0 HG3 ARG A 451 -4.470 10.471 1.196 1.00 15.00 H new ATOM 0 HD2 ARG A 451 -6.071 12.082 0.198 1.00 15.00 H new ATOM 0 HD3 ARG A 451 -6.618 10.856 -0.928 1.00 15.00 H new ATOM 0 HE ARG A 451 -6.848 9.998 1.852 1.00 15.00 H new ATOM 0 HH11 ARG A 451 -8.398 11.736 -0.808 1.00 15.00 H new ATOM 0 HH12 ARG A 451 -10.015 11.593 -0.110 1.00 15.00 H new ATOM 0 HH21 ARG A 451 -8.932 9.818 2.736 1.00 15.00 H new ATOM 0 HH22 ARG A 451 -10.316 10.513 1.886 1.00 15.00 H new ATOM 320 N THR A 452 -2.388 10.911 -3.572 1.00 15.00 N ATOM 321 CA THR A 452 -1.595 11.458 -4.665 1.00 15.00 C ATOM 322 C THR A 452 -1.340 10.380 -5.718 1.00 15.00 C ATOM 323 O THR A 452 -0.664 10.631 -6.718 1.00 15.00 O ATOM 324 CB THR A 452 -0.253 12.069 -4.193 1.00 15.00 C ATOM 325 OG1 THR A 452 0.590 11.065 -3.619 1.00 15.00 O ATOM 326 CG2 THR A 452 -0.483 13.177 -3.175 1.00 15.00 C ATOM 0 H THR A 452 -1.954 10.126 -3.086 1.00 15.00 H new ATOM 0 HA THR A 452 -2.176 12.272 -5.099 1.00 15.00 H new ATOM 0 HB THR A 452 0.238 12.491 -5.070 1.00 15.00 H new ATOM 0 HG1 THR A 452 0.429 11.015 -2.654 1.00 15.00 H new ATOM 0 HG21 THR A 452 0.477 13.588 -2.861 1.00 15.00 H new ATOM 0 HG22 THR A 452 -1.085 13.966 -3.626 1.00 15.00 H new ATOM 0 HG23 THR A 452 -1.005 12.772 -2.308 1.00 15.00 H new ATOM 334 N ALA A 453 -1.879 9.177 -5.457 1.00 15.00 N ATOM 335 CA ALA A 453 -1.661 7.986 -6.286 1.00 15.00 C ATOM 336 C ALA A 453 -0.282 7.408 -6.007 1.00 15.00 C ATOM 337 O ALA A 453 0.441 7.000 -6.919 1.00 15.00 O ATOM 338 CB ALA A 453 -1.850 8.277 -7.773 1.00 15.00 C ATOM 0 H ALA A 453 -2.485 9.005 -4.655 1.00 15.00 H new ATOM 0 HA ALA A 453 -2.415 7.246 -6.018 1.00 15.00 H new ATOM 0 HB1 ALA A 453 -1.678 7.366 -8.347 1.00 15.00 H new ATOM 0 HB2 ALA A 453 -2.866 8.630 -7.948 1.00 15.00 H new ATOM 0 HB3 ALA A 453 -1.140 9.043 -8.087 1.00 15.00 H new ATOM 344 N GLU A 454 0.054 7.351 -4.727 1.00 15.00 N ATOM 345 CA GLU A 454 1.368 6.923 -4.279 1.00 15.00 C ATOM 346 C GLU A 454 1.346 5.476 -3.799 1.00 15.00 C ATOM 347 O GLU A 454 0.365 5.010 -3.216 1.00 15.00 O ATOM 348 CB GLU A 454 1.863 7.829 -3.140 1.00 15.00 C ATOM 349 CG GLU A 454 0.973 7.825 -1.899 1.00 15.00 C ATOM 350 CD GLU A 454 -0.173 8.817 -1.979 1.00 15.00 C ATOM 351 OE1 GLU A 454 -1.175 8.539 -2.670 1.00 15.00 O1- ATOM 352 OE2 GLU A 454 -0.072 9.893 -1.352 1.00 15.00 O ATOM 0 H GLU A 454 -0.580 7.601 -3.968 1.00 15.00 H new ATOM 0 HA GLU A 454 2.047 6.997 -5.129 1.00 15.00 H new ATOM 0 HB2 GLU A 454 2.867 7.516 -2.853 1.00 15.00 H new ATOM 0 HB3 GLU A 454 1.942 8.850 -3.513 1.00 15.00 H new ATOM 0 HG2 GLU A 454 0.568 6.823 -1.754 1.00 15.00 H new ATOM 0 HG3 GLU A 454 1.581 8.053 -1.024 1.00 15.00 H new ATOM 359 N SER A 455 2.444 4.774 -4.028 1.00 15.00 N ATOM 360 CA SER A 455 2.614 3.433 -3.496 1.00 15.00 C ATOM 361 C SER A 455 3.450 3.490 -2.220 1.00 15.00 C ATOM 362 O SER A 455 4.634 3.832 -2.253 1.00 15.00 O ATOM 363 CB SER A 455 3.263 2.519 -4.544 1.00 15.00 C ATOM 364 OG SER A 455 4.374 3.151 -5.164 1.00 15.00 O ATOM 0 H SER A 455 3.232 5.112 -4.580 1.00 15.00 H new ATOM 0 HA SER A 455 1.637 3.015 -3.252 1.00 15.00 H new ATOM 0 HB2 SER A 455 3.587 1.592 -4.070 1.00 15.00 H new ATOM 0 HB3 SER A 455 2.526 2.250 -5.301 1.00 15.00 H new ATOM 0 HG SER A 455 4.919 3.596 -4.482 1.00 15.00 H new ATOM 370 N THR A 456 2.822 3.181 -1.094 1.00 15.00 N ATOM 371 CA THR A 456 3.469 3.291 0.204 1.00 15.00 C ATOM 372 C THR A 456 3.921 1.922 0.710 1.00 15.00 C ATOM 373 O THR A 456 3.125 0.988 0.808 1.00 15.00 O ATOM 374 CB THR A 456 2.514 3.941 1.227 1.00 15.00 C ATOM 375 OG1 THR A 456 2.008 5.177 0.701 1.00 15.00 O ATOM 376 CG2 THR A 456 3.220 4.208 2.550 1.00 15.00 C ATOM 0 H THR A 456 1.858 2.850 -1.055 1.00 15.00 H new ATOM 0 HA THR A 456 4.350 3.922 0.087 1.00 15.00 H new ATOM 0 HB THR A 456 1.692 3.248 1.408 1.00 15.00 H new ATOM 0 HG1 THR A 456 1.401 5.586 1.353 1.00 15.00 H new ATOM 0 HG21 THR A 456 2.521 4.666 3.250 1.00 15.00 H new ATOM 0 HG22 THR A 456 3.584 3.268 2.964 1.00 15.00 H new ATOM 0 HG23 THR A 456 4.061 4.881 2.384 1.00 15.00 H new ATOM 384 N TRP A 457 5.207 1.808 1.014 1.00 15.00 N ATOM 385 CA TRP A 457 5.776 0.562 1.518 1.00 15.00 C ATOM 386 C TRP A 457 6.217 0.730 2.969 1.00 15.00 C ATOM 387 O TRP A 457 6.698 -0.211 3.605 1.00 15.00 O ATOM 388 CB TRP A 457 6.953 0.128 0.640 1.00 15.00 C ATOM 389 CG TRP A 457 6.541 -0.190 -0.765 1.00 15.00 C ATOM 390 CD1 TRP A 457 6.266 0.702 -1.763 1.00 15.00 C ATOM 391 CD2 TRP A 457 6.355 -1.494 -1.328 1.00 15.00 C ATOM 392 NE1 TRP A 457 5.903 0.034 -2.905 1.00 15.00 N ATOM 393 CE2 TRP A 457 5.955 -1.315 -2.666 1.00 15.00 C ATOM 394 CE3 TRP A 457 6.484 -2.796 -0.829 1.00 15.00 C ATOM 395 CZ2 TRP A 457 5.682 -2.387 -3.510 1.00 15.00 C ATOM 396 CZ3 TRP A 457 6.216 -3.860 -1.670 1.00 15.00 C ATOM 397 CH2 TRP A 457 5.818 -3.651 -2.996 1.00 15.00 C ATOM 0 H TRP A 457 5.881 2.568 0.920 1.00 15.00 H new ATOM 0 HA TRP A 457 5.013 -0.215 1.481 1.00 15.00 H new ATOM 0 HB2 TRP A 457 7.701 0.921 0.624 1.00 15.00 H new ATOM 0 HB3 TRP A 457 7.427 -0.748 1.082 1.00 15.00 H new ATOM 0 HD1 TRP A 457 6.326 1.776 -1.667 1.00 15.00 H new ATOM 0 HE1 TRP A 457 5.638 0.470 -3.788 1.00 15.00 H new ATOM 0 HE3 TRP A 457 6.787 -2.966 0.194 1.00 15.00 H new ATOM 0 HZ2 TRP A 457 5.374 -2.229 -4.533 1.00 15.00 H new ATOM 0 HZ3 TRP A 457 6.315 -4.869 -1.298 1.00 15.00 H new ATOM 0 HH2 TRP A 457 5.614 -4.503 -3.627 1.00 15.00 H new ATOM 408 N GLU A 458 6.046 1.942 3.477 1.00 15.00 N ATOM 409 CA GLU A 458 6.331 2.250 4.868 1.00 15.00 C ATOM 410 C GLU A 458 5.108 1.927 5.720 1.00 15.00 C ATOM 411 O GLU A 458 3.982 2.255 5.345 1.00 15.00 O ATOM 412 CB GLU A 458 6.699 3.728 4.999 1.00 15.00 C ATOM 413 CG GLU A 458 7.198 4.122 6.379 1.00 15.00 C ATOM 414 CD GLU A 458 7.639 5.569 6.438 1.00 15.00 C ATOM 415 OE1 GLU A 458 8.728 5.884 5.907 1.00 15.00 O1- ATOM 416 OE2 GLU A 458 6.900 6.400 7.006 1.00 15.00 O ATOM 0 H GLU A 458 5.706 2.737 2.936 1.00 15.00 H new ATOM 0 HA GLU A 458 7.171 1.648 5.215 1.00 15.00 H new ATOM 0 HB2 GLU A 458 7.468 3.967 4.264 1.00 15.00 H new ATOM 0 HB3 GLU A 458 5.826 4.332 4.754 1.00 15.00 H new ATOM 0 HG2 GLU A 458 6.407 3.955 7.110 1.00 15.00 H new ATOM 0 HG3 GLU A 458 8.032 3.478 6.659 1.00 15.00 H new ATOM 423 N LYS A 459 5.332 1.298 6.862 1.00 15.00 N ATOM 424 CA LYS A 459 4.240 0.880 7.731 1.00 15.00 C ATOM 425 C LYS A 459 3.842 1.991 8.697 1.00 15.00 C ATOM 426 O LYS A 459 4.635 2.402 9.545 1.00 15.00 O ATOM 427 CB LYS A 459 4.628 -0.384 8.509 1.00 15.00 C ATOM 428 CG LYS A 459 3.590 -0.827 9.534 1.00 15.00 C ATOM 429 CD LYS A 459 2.231 -1.054 8.893 1.00 15.00 C ATOM 430 CE LYS A 459 1.180 -1.458 9.917 1.00 15.00 C ATOM 431 NZ LYS A 459 -0.163 -1.609 9.295 1.00 15.00 N1+ ATOM 0 H LYS A 459 6.262 1.064 7.211 1.00 15.00 H new ATOM 0 HA LYS A 459 3.380 0.658 7.100 1.00 15.00 H new ATOM 0 HB2 LYS A 459 4.794 -1.196 7.802 1.00 15.00 H new ATOM 0 HB3 LYS A 459 5.575 -0.207 9.020 1.00 15.00 H new ATOM 0 HG2 LYS A 459 3.923 -1.746 10.016 1.00 15.00 H new ATOM 0 HG3 LYS A 459 3.503 -0.071 10.314 1.00 15.00 H new ATOM 0 HD2 LYS A 459 1.912 -0.143 8.386 1.00 15.00 H new ATOM 0 HD3 LYS A 459 2.314 -1.830 8.132 1.00 15.00 H new ATOM 0 HE2 LYS A 459 1.471 -2.397 10.387 1.00 15.00 H new ATOM 0 HE3 LYS A 459 1.133 -0.708 10.706 1.00 15.00 H new ATOM 0 HZ1 LYS A 459 -0.609 -2.483 9.640 1.00 15.00 H new ATOM 0 HZ2 LYS A 459 -0.757 -0.793 9.548 1.00 15.00 H new ATOM 0 HZ3 LYS A 459 -0.063 -1.657 8.261 1.00 15.00 H new ATOM 445 N PRO A 460 2.609 2.506 8.559 1.00 15.00 N ATOM 446 CA PRO A 460 2.040 3.457 9.499 1.00 15.00 C ATOM 447 C PRO A 460 1.398 2.743 10.687 1.00 15.00 C ATOM 448 O PRO A 460 2.092 2.530 11.703 1.00 15.00 O ATOM 449 CB PRO A 460 0.986 4.195 8.665 1.00 15.00 C ATOM 450 CG PRO A 460 0.611 3.263 7.555 1.00 15.00 C ATOM 451 CD PRO A 460 1.682 2.202 7.458 1.00 15.00 C ATOM 0 HA PRO A 460 2.786 4.125 9.929 1.00 15.00 H new ATOM 0 HB2 PRO A 460 0.117 4.449 9.271 1.00 15.00 H new ATOM 0 HB3 PRO A 460 1.385 5.130 8.271 1.00 15.00 H new ATOM 0 HG2 PRO A 460 -0.360 2.808 7.750 1.00 15.00 H new ATOM 0 HG3 PRO A 460 0.525 3.806 6.614 1.00 15.00 H new ATOM 0 HD2 PRO A 460 1.260 1.202 7.560 1.00 15.00 H new ATOM 0 HD3 PRO A 460 2.188 2.237 6.493 1.00 15.00 H new