USER MOD reduce.3.24.130724 H: found=0, std=0, add=209, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 210 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= -3.31! C(o=-3.2!,f=-6.1!) USER MOD Set 1.2: A 450 ASN : amide:sc= 0.101 K(o=-3.2,f=-6.2!) USER MOD Set 2.1: A 439 LYS NZ :NH3+ 171:sc= 2.32 (180deg=0.92) USER MOD Set 2.2: A 447 TYR OH : rot 150:sc= 0.931 USER MOD Set 3.1: A 440 THR OG1 : rot 172:sc= -0.9 USER MOD Set 3.2: A 444 LYS NZ :NH3+ 143:sc= -0.815 (180deg=-2.61!) USER MOD Single : A 436 THR OG1 : rot 85:sc= 1.19 USER MOD Single : A 438 TYR OH : rot 180:sc= 0 USER MOD Single : A 445 THR OG1 : rot 180:sc= 0 USER MOD Single : A 448 TYR OH : rot 180:sc= 0 USER MOD Single : A 452 THR OG1 : rot 180:sc= -1.57! USER MOD Single : A 455 SER OG : rot 180:sc= 0 USER MOD Single : A 456 THR OG1 : rot 180:sc= 0 USER MOD Single : A 459 LYS NZ :NH3+ -178:sc= 0 (180deg=-0.00415) USER MOD ----------------------------------------------------------------- ATOM 53 N TRP A 435 -1.725 5.313 -0.242 1.00 15.00 N ATOM 54 CA TRP A 435 -1.758 3.865 -0.155 1.00 15.00 C ATOM 55 C TRP A 435 -1.907 3.459 1.305 1.00 15.00 C ATOM 56 O TRP A 435 -1.377 4.132 2.191 1.00 15.00 O ATOM 57 CB TRP A 435 -0.457 3.300 -0.767 1.00 15.00 C ATOM 58 CG TRP A 435 -0.109 3.948 -2.087 1.00 15.00 C ATOM 59 CD1 TRP A 435 0.560 5.130 -2.270 1.00 15.00 C ATOM 60 CD2 TRP A 435 -0.440 3.477 -3.402 1.00 15.00 C ATOM 61 NE1 TRP A 435 0.654 5.421 -3.607 1.00 15.00 N ATOM 62 CE2 TRP A 435 0.049 4.426 -4.322 1.00 15.00 C ATOM 63 CE3 TRP A 435 -1.102 2.350 -3.895 1.00 15.00 C ATOM 64 CZ2 TRP A 435 -0.112 4.284 -5.697 1.00 15.00 C ATOM 65 CZ3 TRP A 435 -1.267 2.214 -5.262 1.00 15.00 C ATOM 66 CH2 TRP A 435 -0.774 3.179 -6.150 1.00 15.00 C ATOM 0 HA TRP A 435 -2.605 3.461 -0.710 1.00 15.00 H new ATOM 0 HB2 TRP A 435 0.364 3.448 -0.066 1.00 15.00 H new ATOM 0 HB3 TRP A 435 -0.564 2.225 -0.911 1.00 15.00 H new ATOM 0 HD1 TRP A 435 0.956 5.744 -1.475 1.00 15.00 H new ATOM 0 HE1 TRP A 435 1.103 6.247 -4.004 1.00 15.00 H new ATOM 0 HE3 TRP A 435 -1.479 1.596 -3.220 1.00 15.00 H new ATOM 0 HZ2 TRP A 435 0.274 5.023 -6.383 1.00 15.00 H new ATOM 0 HZ3 TRP A 435 -1.784 1.350 -5.651 1.00 15.00 H new ATOM 0 HH2 TRP A 435 -0.920 3.047 -7.212 1.00 15.00 H new ATOM 77 N THR A 436 -2.614 2.363 1.565 1.00 15.00 N ATOM 78 CA THR A 436 -2.852 1.941 2.922 1.00 15.00 C ATOM 79 C THR A 436 -1.734 1.028 3.363 1.00 15.00 C ATOM 80 O THR A 436 -1.436 0.029 2.687 1.00 15.00 O ATOM 81 CB THR A 436 -4.199 1.194 3.047 1.00 15.00 C ATOM 82 OG1 THR A 436 -5.262 2.029 2.569 1.00 15.00 O ATOM 83 CG2 THR A 436 -4.480 0.784 4.485 1.00 15.00 C ATOM 0 H THR A 436 -3.026 1.761 0.852 1.00 15.00 H new ATOM 0 HA THR A 436 -2.890 2.827 3.556 1.00 15.00 H new ATOM 0 HB THR A 436 -4.137 0.289 2.443 1.00 15.00 H new ATOM 0 HG1 THR A 436 -5.342 1.932 1.597 1.00 15.00 H new ATOM 0 HG21 THR A 436 -5.435 0.261 4.534 1.00 15.00 H new ATOM 0 HG22 THR A 436 -3.687 0.124 4.837 1.00 15.00 H new ATOM 0 HG23 THR A 436 -4.519 1.672 5.116 1.00 15.00 H new ATOM 91 N GLU A 437 -1.174 1.357 4.529 1.00 15.00 N ATOM 92 CA GLU A 437 -0.022 0.668 5.069 1.00 15.00 C ATOM 93 C GLU A 437 -0.535 -0.472 5.895 1.00 15.00 C ATOM 94 O GLU A 437 -0.918 -0.315 7.055 1.00 15.00 O ATOM 95 CB GLU A 437 0.805 1.600 5.960 1.00 15.00 C ATOM 96 CG GLU A 437 1.333 2.831 5.252 1.00 15.00 C ATOM 97 CD GLU A 437 2.434 2.504 4.274 1.00 15.00 C ATOM 98 OE1 GLU A 437 3.466 1.940 4.709 1.00 15.00 O1- ATOM 99 OE2 GLU A 437 2.275 2.813 3.081 1.00 15.00 O ATOM 0 H GLU A 437 -1.516 2.114 5.121 1.00 15.00 H new ATOM 0 HA GLU A 437 0.618 0.322 4.257 1.00 15.00 H new ATOM 0 HB2 GLU A 437 0.192 1.915 6.804 1.00 15.00 H new ATOM 0 HB3 GLU A 437 1.647 1.041 6.369 1.00 15.00 H new ATOM 0 HG2 GLU A 437 0.515 3.322 4.724 1.00 15.00 H new ATOM 0 HG3 GLU A 437 1.706 3.540 5.991 1.00 15.00 H new ATOM 106 N TYR A 438 -0.611 -1.603 5.255 1.00 15.00 N ATOM 107 CA TYR A 438 -1.386 -2.692 5.759 1.00 15.00 C ATOM 108 C TYR A 438 -0.412 -3.814 6.078 1.00 15.00 C ATOM 109 O TYR A 438 -0.053 -4.607 5.208 1.00 15.00 O ATOM 110 CB TYR A 438 -2.355 -3.045 4.640 1.00 15.00 C ATOM 111 CG TYR A 438 -3.696 -3.588 5.033 1.00 15.00 C ATOM 112 CD1 TYR A 438 -3.925 -4.293 6.203 1.00 15.00 C ATOM 113 CD2 TYR A 438 -4.765 -3.326 4.196 1.00 15.00 C ATOM 114 CE1 TYR A 438 -5.199 -4.737 6.516 1.00 15.00 C ATOM 115 CE2 TYR A 438 -6.028 -3.750 4.492 1.00 15.00 C ATOM 116 CZ TYR A 438 -6.250 -4.462 5.656 1.00 15.00 C ATOM 117 OH TYR A 438 -7.520 -4.895 5.962 1.00 15.00 O ATOM 0 H TYR A 438 -0.138 -1.793 4.372 1.00 15.00 H new ATOM 0 HA TYR A 438 -1.951 -2.477 6.666 1.00 15.00 H new ATOM 0 HB2 TYR A 438 -2.517 -2.149 4.040 1.00 15.00 H new ATOM 0 HB3 TYR A 438 -1.871 -3.778 3.994 1.00 15.00 H new ATOM 0 HD1 TYR A 438 -3.105 -4.498 6.875 1.00 15.00 H new ATOM 0 HD2 TYR A 438 -4.596 -2.772 3.285 1.00 15.00 H new ATOM 0 HE1 TYR A 438 -5.372 -5.294 7.425 1.00 15.00 H new ATOM 0 HE2 TYR A 438 -6.847 -3.531 3.823 1.00 15.00 H new ATOM 0 HH TYR A 438 -8.139 -4.618 5.255 1.00 15.00 H new ATOM 127 N LYS A 439 0.088 -3.812 7.306 1.00 15.00 N ATOM 128 CA LYS A 439 1.267 -4.594 7.641 1.00 15.00 C ATOM 129 C LYS A 439 1.112 -5.293 9.004 1.00 15.00 C ATOM 130 O LYS A 439 0.949 -4.624 10.028 1.00 15.00 O ATOM 131 CB LYS A 439 2.489 -3.669 7.662 1.00 15.00 C ATOM 132 CG LYS A 439 2.864 -3.146 6.280 1.00 15.00 C ATOM 133 CD LYS A 439 3.820 -1.964 6.346 1.00 15.00 C ATOM 134 CE LYS A 439 4.209 -1.508 4.946 1.00 15.00 C ATOM 135 NZ LYS A 439 4.956 -0.221 4.942 1.00 15.00 N1+ ATOM 0 H LYS A 439 -0.303 -3.280 8.083 1.00 15.00 H new ATOM 0 HA LYS A 439 1.396 -5.370 6.886 1.00 15.00 H new ATOM 0 HB2 LYS A 439 2.288 -2.825 8.321 1.00 15.00 H new ATOM 0 HB3 LYS A 439 3.338 -4.207 8.083 1.00 15.00 H new ATOM 0 HG2 LYS A 439 3.323 -3.949 5.703 1.00 15.00 H new ATOM 0 HG3 LYS A 439 1.959 -2.849 5.749 1.00 15.00 H new ATOM 0 HD2 LYS A 439 3.352 -1.141 6.885 1.00 15.00 H new ATOM 0 HD3 LYS A 439 4.713 -2.243 6.904 1.00 15.00 H new ATOM 0 HE2 LYS A 439 4.820 -2.278 4.475 1.00 15.00 H new ATOM 0 HE3 LYS A 439 3.309 -1.401 4.341 1.00 15.00 H new ATOM 0 HZ1 LYS A 439 5.325 -0.037 3.987 1.00 15.00 H new ATOM 0 HZ2 LYS A 439 4.318 0.551 5.221 1.00 15.00 H new ATOM 0 HZ3 LYS A 439 5.747 -0.277 5.615 1.00 15.00 H new ATOM 149 N THR A 440 1.165 -6.631 9.025 1.00 15.00 N ATOM 150 CA THR A 440 1.003 -7.392 10.252 1.00 15.00 C ATOM 151 C THR A 440 1.972 -8.571 10.259 1.00 15.00 C ATOM 152 O THR A 440 2.360 -9.065 9.195 1.00 15.00 O ATOM 153 CB THR A 440 -0.444 -7.914 10.424 1.00 15.00 C ATOM 154 OG1 THR A 440 -0.865 -8.609 9.245 1.00 15.00 O ATOM 155 CG2 THR A 440 -1.416 -6.780 10.714 1.00 15.00 C ATOM 0 H THR A 440 1.320 -7.204 8.196 1.00 15.00 H new ATOM 0 HA THR A 440 1.218 -6.722 11.085 1.00 15.00 H new ATOM 0 HB THR A 440 -0.446 -8.596 11.274 1.00 15.00 H new ATOM 0 HG1 THR A 440 -1.727 -9.044 9.412 1.00 15.00 H new ATOM 0 HG21 THR A 440 -2.422 -7.184 10.829 1.00 15.00 H new ATOM 0 HG22 THR A 440 -1.121 -6.274 11.633 1.00 15.00 H new ATOM 0 HG23 THR A 440 -1.402 -6.069 9.888 1.00 15.00 H new ATOM 163 N ALA A 441 2.395 -8.994 11.455 1.00 15.00 N ATOM 164 CA ALA A 441 3.299 -10.145 11.614 1.00 15.00 C ATOM 165 C ALA A 441 2.690 -11.439 11.053 1.00 15.00 C ATOM 166 O ALA A 441 3.297 -12.507 11.122 1.00 15.00 O ATOM 167 CB ALA A 441 3.668 -10.326 13.078 1.00 15.00 C ATOM 0 H ALA A 441 2.125 -8.555 12.335 1.00 15.00 H new ATOM 0 HA ALA A 441 4.201 -9.934 11.039 1.00 15.00 H new ATOM 0 HB1 ALA A 441 4.337 -11.180 13.182 1.00 15.00 H new ATOM 0 HB2 ALA A 441 4.168 -9.428 13.441 1.00 15.00 H new ATOM 0 HB3 ALA A 441 2.764 -10.500 13.662 1.00 15.00 H new ATOM 173 N ASP A 442 1.488 -11.325 10.505 1.00 15.00 N ATOM 174 CA ASP A 442 0.844 -12.394 9.746 1.00 15.00 C ATOM 175 C ASP A 442 1.607 -12.661 8.443 1.00 15.00 C ATOM 176 O ASP A 442 1.378 -13.658 7.758 1.00 15.00 O ATOM 177 CB ASP A 442 -0.611 -11.982 9.462 1.00 15.00 C ATOM 178 CG ASP A 442 -1.211 -12.617 8.217 1.00 15.00 C ATOM 179 OD1 ASP A 442 -1.616 -13.800 8.277 1.00 15.00 O ATOM 180 OD2 ASP A 442 -1.309 -11.922 7.182 1.00 15.00 O1- ATOM 0 H ASP A 442 0.924 -10.478 10.575 1.00 15.00 H new ATOM 0 HA ASP A 442 0.852 -13.319 10.323 1.00 15.00 H new ATOM 0 HB2 ASP A 442 -1.226 -12.247 10.322 1.00 15.00 H new ATOM 0 HB3 ASP A 442 -0.656 -10.898 9.360 1.00 15.00 H new ATOM 185 N GLY A 443 2.543 -11.776 8.131 1.00 15.00 N ATOM 186 CA GLY A 443 3.251 -11.852 6.871 1.00 15.00 C ATOM 187 C GLY A 443 2.535 -11.058 5.810 1.00 15.00 C ATOM 188 O GLY A 443 2.573 -11.390 4.626 1.00 15.00 O ATOM 0 H GLY A 443 2.825 -11.002 8.733 1.00 15.00 H new ATOM 0 HA2 GLY A 443 4.265 -11.472 6.994 1.00 15.00 H new ATOM 0 HA3 GLY A 443 3.336 -12.893 6.558 1.00 15.00 H new ATOM 192 N LYS A 444 1.881 -9.996 6.250 1.00 15.00 N ATOM 193 CA LYS A 444 1.094 -9.157 5.370 1.00 15.00 C ATOM 194 C LYS A 444 1.860 -7.891 4.990 1.00 15.00 C ATOM 195 O LYS A 444 2.076 -7.009 5.823 1.00 15.00 O ATOM 196 CB LYS A 444 -0.234 -8.806 6.054 1.00 15.00 C ATOM 197 CG LYS A 444 -1.131 -7.881 5.248 1.00 15.00 C ATOM 198 CD LYS A 444 -2.414 -7.529 5.994 1.00 15.00 C ATOM 199 CE LYS A 444 -3.447 -8.651 5.935 1.00 15.00 C ATOM 200 NZ LYS A 444 -3.115 -9.800 6.824 1.00 15.00 N1+ ATOM 0 H LYS A 444 1.882 -9.694 7.224 1.00 15.00 H new ATOM 0 HA LYS A 444 0.889 -9.704 4.450 1.00 15.00 H new ATOM 0 HB2 LYS A 444 -0.777 -9.728 6.261 1.00 15.00 H new ATOM 0 HB3 LYS A 444 -0.021 -8.339 7.015 1.00 15.00 H new ATOM 0 HG2 LYS A 444 -0.588 -6.966 5.011 1.00 15.00 H new ATOM 0 HG3 LYS A 444 -1.383 -8.357 4.300 1.00 15.00 H new ATOM 0 HD2 LYS A 444 -2.177 -7.311 7.035 1.00 15.00 H new ATOM 0 HD3 LYS A 444 -2.842 -6.622 5.568 1.00 15.00 H new ATOM 0 HE2 LYS A 444 -4.423 -8.253 6.215 1.00 15.00 H new ATOM 0 HE3 LYS A 444 -3.530 -9.006 4.908 1.00 15.00 H new ATOM 0 HZ1 LYS A 444 -3.989 -10.182 7.238 1.00 15.00 H new ATOM 0 HZ2 LYS A 444 -2.641 -10.542 6.270 1.00 15.00 H new ATOM 0 HZ3 LYS A 444 -2.483 -9.479 7.585 1.00 15.00 H new ATOM 214 N THR A 445 2.318 -7.836 3.746 1.00 15.00 N ATOM 215 CA THR A 445 2.909 -6.626 3.195 1.00 15.00 C ATOM 216 C THR A 445 1.994 -6.086 2.102 1.00 15.00 C ATOM 217 O THR A 445 2.117 -6.449 0.936 1.00 15.00 O ATOM 218 CB THR A 445 4.314 -6.899 2.618 1.00 15.00 C ATOM 219 OG1 THR A 445 5.143 -7.496 3.627 1.00 15.00 O ATOM 220 CG2 THR A 445 4.965 -5.614 2.113 1.00 15.00 C ATOM 0 H THR A 445 2.290 -8.622 3.096 1.00 15.00 H new ATOM 0 HA THR A 445 3.017 -5.892 3.994 1.00 15.00 H new ATOM 0 HB THR A 445 4.208 -7.581 1.774 1.00 15.00 H new ATOM 0 HG1 THR A 445 6.034 -7.670 3.258 1.00 15.00 H new ATOM 0 HG21 THR A 445 5.953 -5.840 1.713 1.00 15.00 H new ATOM 0 HG22 THR A 445 4.347 -5.177 1.329 1.00 15.00 H new ATOM 0 HG23 THR A 445 5.060 -4.906 2.937 1.00 15.00 H new ATOM 228 N LEU A 446 1.067 -5.231 2.499 1.00 15.00 N ATOM 229 CA LEU A 446 -0.027 -4.833 1.635 1.00 15.00 C ATOM 230 C LEU A 446 -0.159 -3.322 1.560 1.00 15.00 C ATOM 231 O LEU A 446 -0.231 -2.639 2.579 1.00 15.00 O ATOM 232 CB LEU A 446 -1.310 -5.494 2.167 1.00 15.00 C ATOM 233 CG LEU A 446 -2.668 -4.934 1.708 1.00 15.00 C ATOM 234 CD1 LEU A 446 -2.766 -4.751 0.208 1.00 15.00 C ATOM 235 CD2 LEU A 446 -3.818 -5.793 2.219 1.00 15.00 C ATOM 0 H LEU A 446 1.052 -4.797 3.422 1.00 15.00 H new ATOM 0 HA LEU A 446 0.163 -5.165 0.615 1.00 15.00 H new ATOM 0 HB2 LEU A 446 -1.277 -6.549 1.895 1.00 15.00 H new ATOM 0 HB3 LEU A 446 -1.282 -5.445 3.256 1.00 15.00 H new ATOM 0 HG LEU A 446 -2.746 -3.940 2.148 1.00 15.00 H new ATOM 0 HD11 LEU A 446 -3.748 -4.353 -0.047 1.00 15.00 H new ATOM 0 HD12 LEU A 446 -1.996 -4.055 -0.125 1.00 15.00 H new ATOM 0 HD13 LEU A 446 -2.625 -5.712 -0.286 1.00 15.00 H new ATOM 0 HD21 LEU A 446 -4.765 -5.373 1.879 1.00 15.00 H new ATOM 0 HD22 LEU A 446 -3.713 -6.808 1.835 1.00 15.00 H new ATOM 0 HD23 LEU A 446 -3.801 -5.813 3.309 1.00 15.00 H new ATOM 247 N TYR A 447 -0.150 -2.812 0.339 1.00 15.00 N ATOM 248 CA TYR A 447 -0.467 -1.419 0.093 1.00 15.00 C ATOM 249 C TYR A 447 -1.767 -1.326 -0.698 1.00 15.00 C ATOM 250 O TYR A 447 -1.772 -1.397 -1.926 1.00 15.00 O ATOM 251 CB TYR A 447 0.672 -0.726 -0.665 1.00 15.00 C ATOM 252 CG TYR A 447 1.977 -0.663 0.108 1.00 15.00 C ATOM 253 CD1 TYR A 447 2.834 -1.759 0.170 1.00 15.00 C ATOM 254 CD2 TYR A 447 2.354 0.497 0.772 1.00 15.00 C ATOM 255 CE1 TYR A 447 4.023 -1.698 0.874 1.00 15.00 C ATOM 256 CE2 TYR A 447 3.541 0.564 1.474 1.00 15.00 C ATOM 257 CZ TYR A 447 4.371 -0.532 1.525 1.00 15.00 C ATOM 258 OH TYR A 447 5.554 -0.461 2.228 1.00 15.00 O ATOM 0 H TYR A 447 0.075 -3.347 -0.500 1.00 15.00 H new ATOM 0 HA TYR A 447 -0.590 -0.911 1.049 1.00 15.00 H new ATOM 0 HB2 TYR A 447 0.843 -1.252 -1.604 1.00 15.00 H new ATOM 0 HB3 TYR A 447 0.362 0.288 -0.919 1.00 15.00 H new ATOM 0 HD1 TYR A 447 2.566 -2.672 -0.340 1.00 15.00 H new ATOM 0 HD2 TYR A 447 1.708 1.362 0.739 1.00 15.00 H new ATOM 0 HE1 TYR A 447 4.675 -2.558 0.914 1.00 15.00 H new ATOM 0 HE2 TYR A 447 3.818 1.476 1.983 1.00 15.00 H new ATOM 0 HH TYR A 447 5.888 0.460 2.214 1.00 15.00 H new ATOM 268 N TYR A 448 -2.878 -1.248 0.026 1.00 15.00 N ATOM 269 CA TYR A 448 -4.201 -1.126 -0.604 1.00 15.00 C ATOM 270 C TYR A 448 -4.581 0.344 -0.801 1.00 15.00 C ATOM 271 O TYR A 448 -4.674 1.102 0.156 1.00 15.00 O ATOM 272 CB TYR A 448 -5.257 -1.853 0.249 1.00 15.00 C ATOM 273 CG TYR A 448 -6.704 -1.594 -0.152 1.00 15.00 C ATOM 274 CD1 TYR A 448 -7.247 -2.123 -1.328 1.00 15.00 C ATOM 275 CD2 TYR A 448 -7.532 -0.833 0.663 1.00 15.00 C ATOM 276 CE1 TYR A 448 -8.575 -1.893 -1.668 1.00 15.00 C ATOM 277 CE2 TYR A 448 -8.851 -0.599 0.329 1.00 15.00 C ATOM 278 CZ TYR A 448 -9.367 -1.132 -0.834 1.00 15.00 C ATOM 279 OH TYR A 448 -10.685 -0.908 -1.160 1.00 15.00 O ATOM 0 H TYR A 448 -2.896 -1.266 1.046 1.00 15.00 H new ATOM 0 HA TYR A 448 -4.162 -1.593 -1.588 1.00 15.00 H new ATOM 0 HB2 TYR A 448 -5.068 -2.925 0.196 1.00 15.00 H new ATOM 0 HB3 TYR A 448 -5.127 -1.557 1.290 1.00 15.00 H new ATOM 0 HD1 TYR A 448 -6.626 -2.718 -1.981 1.00 15.00 H new ATOM 0 HD2 TYR A 448 -7.136 -0.416 1.577 1.00 15.00 H new ATOM 0 HE1 TYR A 448 -8.983 -2.307 -2.578 1.00 15.00 H new ATOM 0 HE2 TYR A 448 -9.476 -0.001 0.976 1.00 15.00 H new ATOM 0 HH TYR A 448 -11.104 -0.354 -0.468 1.00 15.00 H new ATOM 289 N ASN A 449 -4.796 0.744 -2.046 1.00 15.00 N ATOM 290 CA ASN A 449 -5.141 2.132 -2.356 1.00 15.00 C ATOM 291 C ASN A 449 -6.290 2.195 -3.358 1.00 15.00 C ATOM 292 O ASN A 449 -6.414 1.332 -4.225 1.00 15.00 O ATOM 293 CB ASN A 449 -3.910 2.875 -2.870 1.00 15.00 C ATOM 294 CG ASN A 449 -4.181 4.319 -3.249 1.00 15.00 C ATOM 295 OD1 ASN A 449 -5.055 4.968 -2.687 1.00 15.00 O ATOM 296 ND2 ASN A 449 -3.392 4.848 -4.170 1.00 15.00 N ATOM 0 H ASN A 449 -4.739 0.131 -2.860 1.00 15.00 H new ATOM 0 HA ASN A 449 -5.478 2.623 -1.443 1.00 15.00 H new ATOM 0 HB2 ASN A 449 -3.135 2.849 -2.104 1.00 15.00 H new ATOM 0 HB3 ASN A 449 -3.516 2.349 -3.739 1.00 15.00 H new ATOM 0 HD21 ASN A 449 -3.501 5.827 -4.433 1.00 15.00 H new ATOM 0 HD22 ASN A 449 -2.675 4.276 -4.617 1.00 15.00 H new ATOM 303 N ASN A 450 -7.083 3.256 -3.270 1.00 15.00 N ATOM 304 CA ASN A 450 -8.380 3.323 -3.929 1.00 15.00 C ATOM 305 C ASN A 450 -8.229 3.796 -5.362 1.00 15.00 C ATOM 306 O ASN A 450 -9.218 3.921 -6.080 1.00 15.00 O ATOM 307 CB ASN A 450 -9.341 4.249 -3.169 1.00 15.00 C ATOM 308 CG ASN A 450 -8.912 5.708 -3.186 1.00 15.00 C ATOM 309 OD1 ASN A 450 -7.723 6.021 -3.214 1.00 15.00 O ATOM 310 ND2 ASN A 450 -9.880 6.612 -3.171 1.00 15.00 N ATOM 0 H ASN A 450 -6.844 4.094 -2.740 1.00 15.00 H new ATOM 0 HA ASN A 450 -8.802 2.318 -3.932 1.00 15.00 H new ATOM 0 HB2 ASN A 450 -10.336 4.165 -3.606 1.00 15.00 H new ATOM 0 HB3 ASN A 450 -9.417 3.912 -2.135 1.00 15.00 H new ATOM 0 HD21 ASN A 450 -9.650 7.606 -3.183 1.00 15.00 H new ATOM 0 HD22 ASN A 450 -10.855 6.314 -3.148 1.00 15.00 H new ATOM 317 N ARG A 451 -6.980 4.075 -5.747 1.00 15.00 N ATOM 318 CA ARG A 451 -6.619 4.354 -7.150 1.00 15.00 C ATOM 319 C ARG A 451 -7.488 3.566 -8.128 1.00 15.00 C ATOM 320 O ARG A 451 -8.400 4.096 -8.763 1.00 15.00 O ATOM 321 CB ARG A 451 -5.167 3.991 -7.411 1.00 15.00 C ATOM 322 CG ARG A 451 -4.200 5.135 -7.166 1.00 15.00 C ATOM 323 CD ARG A 451 -2.903 4.919 -7.926 1.00 15.00 C ATOM 324 NE ARG A 451 -3.137 4.726 -9.355 1.00 15.00 N ATOM 325 CZ ARG A 451 -2.367 3.980 -10.145 1.00 15.00 C ATOM 326 NH1 ARG A 451 -1.335 3.316 -9.642 1.00 15.00 N1+ ATOM 327 NH2 ARG A 451 -2.645 3.882 -11.434 1.00 15.00 N ATOM 0 H ARG A 451 -6.191 4.115 -5.102 1.00 15.00 H new ATOM 0 HA ARG A 451 -6.779 5.421 -7.307 1.00 15.00 H new ATOM 0 HB2 ARG A 451 -4.891 3.151 -6.774 1.00 15.00 H new ATOM 0 HB3 ARG A 451 -5.065 3.655 -8.443 1.00 15.00 H new ATOM 0 HG2 ARG A 451 -4.656 6.075 -7.476 1.00 15.00 H new ATOM 0 HG3 ARG A 451 -3.992 5.219 -6.099 1.00 15.00 H new ATOM 0 HD2 ARG A 451 -2.248 5.777 -7.778 1.00 15.00 H new ATOM 0 HD3 ARG A 451 -2.385 4.049 -7.522 1.00 15.00 H new ATOM 0 HE ARG A 451 -3.941 5.192 -9.774 1.00 15.00 H new ATOM 0 HH11 ARG A 451 -1.127 3.375 -8.645 1.00 15.00 H new ATOM 0 HH12 ARG A 451 -0.749 2.746 -10.252 1.00 15.00 H new ATOM 0 HH21 ARG A 451 -3.448 4.377 -11.822 1.00 15.00 H new ATOM 0 HH22 ARG A 451 -2.056 3.311 -12.041 1.00 15.00 H new ATOM 341 N THR A 452 -7.173 2.294 -8.235 1.00 15.00 N ATOM 342 CA THR A 452 -7.947 1.346 -9.009 1.00 15.00 C ATOM 343 C THR A 452 -8.439 0.250 -8.077 1.00 15.00 C ATOM 344 O THR A 452 -9.118 -0.688 -8.490 1.00 15.00 O ATOM 345 CB THR A 452 -7.082 0.733 -10.125 1.00 15.00 C ATOM 346 OG1 THR A 452 -5.858 0.234 -9.569 1.00 15.00 O ATOM 347 CG2 THR A 452 -6.768 1.765 -11.192 1.00 15.00 C ATOM 0 H THR A 452 -6.359 1.882 -7.780 1.00 15.00 H new ATOM 0 HA THR A 452 -8.793 1.854 -9.471 1.00 15.00 H new ATOM 0 HB THR A 452 -7.640 -0.084 -10.583 1.00 15.00 H new ATOM 0 HG1 THR A 452 -5.310 -0.157 -10.282 1.00 15.00 H new ATOM 0 HG21 THR A 452 -6.156 1.309 -11.970 1.00 15.00 H new ATOM 0 HG22 THR A 452 -7.697 2.131 -11.629 1.00 15.00 H new ATOM 0 HG23 THR A 452 -6.225 2.598 -10.744 1.00 15.00 H new ATOM 355 N LEU A 453 -8.066 0.419 -6.805 1.00 15.00 N ATOM 356 CA LEU A 453 -8.060 -0.646 -5.808 1.00 15.00 C ATOM 357 C LEU A 453 -6.883 -1.548 -6.091 1.00 15.00 C ATOM 358 O LEU A 453 -6.987 -2.775 -6.113 1.00 15.00 O ATOM 359 CB LEU A 453 -9.365 -1.446 -5.740 1.00 15.00 C ATOM 360 CG LEU A 453 -10.561 -0.712 -5.129 1.00 15.00 C ATOM 361 CD1 LEU A 453 -11.480 -1.708 -4.451 1.00 15.00 C ATOM 362 CD2 LEU A 453 -10.112 0.352 -4.139 1.00 15.00 C ATOM 0 H LEU A 453 -7.755 1.318 -6.437 1.00 15.00 H new ATOM 0 HA LEU A 453 -7.969 -0.183 -4.825 1.00 15.00 H new ATOM 0 HB2 LEU A 453 -9.631 -1.759 -6.750 1.00 15.00 H new ATOM 0 HB3 LEU A 453 -9.184 -2.353 -5.162 1.00 15.00 H new ATOM 0 HG LEU A 453 -11.101 -0.210 -5.932 1.00 15.00 H new ATOM 0 HD11 LEU A 453 -12.330 -1.182 -4.017 1.00 15.00 H new ATOM 0 HD12 LEU A 453 -11.837 -2.432 -5.184 1.00 15.00 H new ATOM 0 HD13 LEU A 453 -10.935 -2.228 -3.663 1.00 15.00 H new ATOM 0 HD21 LEU A 453 -10.986 0.854 -3.724 1.00 15.00 H new ATOM 0 HD22 LEU A 453 -9.545 -0.116 -3.334 1.00 15.00 H new ATOM 0 HD23 LEU A 453 -9.483 1.081 -4.649 1.00 15.00 H new ATOM 374 N GLU A 454 -5.750 -0.904 -6.299 1.00 15.00 N ATOM 375 CA GLU A 454 -4.522 -1.590 -6.605 1.00 15.00 C ATOM 376 C GLU A 454 -3.799 -1.918 -5.319 1.00 15.00 C ATOM 377 O GLU A 454 -3.387 -1.026 -4.575 1.00 15.00 O ATOM 378 CB GLU A 454 -3.652 -0.730 -7.521 1.00 15.00 C ATOM 379 CG GLU A 454 -2.324 -1.367 -7.888 1.00 15.00 C ATOM 380 CD GLU A 454 -1.675 -0.699 -9.082 1.00 15.00 C ATOM 381 OE1 GLU A 454 -0.952 0.298 -8.896 1.00 15.00 O1- ATOM 382 OE2 GLU A 454 -1.900 -1.171 -10.216 1.00 15.00 O ATOM 0 H GLU A 454 -5.662 0.111 -6.259 1.00 15.00 H new ATOM 0 HA GLU A 454 -4.742 -2.520 -7.130 1.00 15.00 H new ATOM 0 HB2 GLU A 454 -4.206 -0.516 -8.435 1.00 15.00 H new ATOM 0 HB3 GLU A 454 -3.462 0.226 -7.032 1.00 15.00 H new ATOM 0 HG2 GLU A 454 -1.649 -1.313 -7.033 1.00 15.00 H new ATOM 0 HG3 GLU A 454 -2.479 -2.424 -8.106 1.00 15.00 H new ATOM 389 N SER A 455 -3.700 -3.198 -5.047 1.00 15.00 N ATOM 390 CA SER A 455 -3.032 -3.678 -3.867 1.00 15.00 C ATOM 391 C SER A 455 -1.609 -4.077 -4.218 1.00 15.00 C ATOM 392 O SER A 455 -1.386 -5.054 -4.932 1.00 15.00 O ATOM 393 CB SER A 455 -3.802 -4.863 -3.297 1.00 15.00 C ATOM 394 OG SER A 455 -5.121 -4.490 -2.940 1.00 15.00 O ATOM 0 H SER A 455 -4.082 -3.934 -5.640 1.00 15.00 H new ATOM 0 HA SER A 455 -2.995 -2.892 -3.113 1.00 15.00 H new ATOM 0 HB2 SER A 455 -3.835 -5.667 -4.032 1.00 15.00 H new ATOM 0 HB3 SER A 455 -3.281 -5.252 -2.422 1.00 15.00 H new ATOM 0 HG SER A 455 -5.594 -5.268 -2.578 1.00 15.00 H new ATOM 400 N THR A 456 -0.654 -3.289 -3.766 1.00 15.00 N ATOM 401 CA THR A 456 0.742 -3.556 -4.050 1.00 15.00 C ATOM 402 C THR A 456 1.362 -4.369 -2.916 1.00 15.00 C ATOM 403 O THR A 456 1.415 -3.912 -1.773 1.00 15.00 O ATOM 404 CB THR A 456 1.514 -2.241 -4.236 1.00 15.00 C ATOM 405 OG1 THR A 456 0.628 -1.236 -4.748 1.00 15.00 O ATOM 406 CG2 THR A 456 2.672 -2.426 -5.204 1.00 15.00 C ATOM 0 H THR A 456 -0.820 -2.457 -3.199 1.00 15.00 H new ATOM 0 HA THR A 456 0.804 -4.130 -4.974 1.00 15.00 H new ATOM 0 HB THR A 456 1.912 -1.934 -3.269 1.00 15.00 H new ATOM 0 HG1 THR A 456 1.119 -0.396 -4.865 1.00 15.00 H new ATOM 0 HG21 THR A 456 3.204 -1.482 -5.320 1.00 15.00 H new ATOM 0 HG22 THR A 456 3.355 -3.181 -4.815 1.00 15.00 H new ATOM 0 HG23 THR A 456 2.289 -2.748 -6.172 1.00 15.00 H new ATOM 414 N TRP A 457 1.802 -5.583 -3.230 1.00 15.00 N ATOM 415 CA TRP A 457 2.361 -6.479 -2.223 1.00 15.00 C ATOM 416 C TRP A 457 3.877 -6.510 -2.333 1.00 15.00 C ATOM 417 O TRP A 457 4.572 -7.235 -1.619 1.00 15.00 O ATOM 418 CB TRP A 457 1.710 -7.862 -2.341 1.00 15.00 C ATOM 419 CG TRP A 457 0.255 -7.751 -2.002 1.00 15.00 C ATOM 420 CD1 TRP A 457 -0.733 -7.280 -2.815 1.00 15.00 C ATOM 421 CD2 TRP A 457 -0.368 -8.043 -0.745 1.00 15.00 C ATOM 422 NE1 TRP A 457 -1.916 -7.221 -2.131 1.00 15.00 N ATOM 423 CE2 TRP A 457 -1.721 -7.687 -0.865 1.00 15.00 C ATOM 424 CE3 TRP A 457 0.077 -8.562 0.475 1.00 15.00 C ATOM 425 CZ2 TRP A 457 -2.620 -7.811 0.185 1.00 15.00 C ATOM 426 CZ3 TRP A 457 -0.833 -8.699 1.509 1.00 15.00 C ATOM 427 CH2 TRP A 457 -2.158 -8.313 1.361 1.00 15.00 C ATOM 0 H TRP A 457 1.782 -5.969 -4.174 1.00 15.00 H new ATOM 0 HA TRP A 457 2.135 -6.111 -1.222 1.00 15.00 H new ATOM 0 HB2 TRP A 457 1.832 -8.249 -3.353 1.00 15.00 H new ATOM 0 HB3 TRP A 457 2.200 -8.566 -1.669 1.00 15.00 H new ATOM 0 HD1 TRP A 457 -0.601 -6.995 -3.848 1.00 15.00 H new ATOM 0 HE1 TRP A 457 -2.802 -6.883 -2.508 1.00 15.00 H new ATOM 0 HE3 TRP A 457 1.109 -8.850 0.608 1.00 15.00 H new ATOM 0 HZ2 TRP A 457 -3.653 -7.518 0.072 1.00 15.00 H new ATOM 0 HZ3 TRP A 457 -0.505 -9.115 2.450 1.00 15.00 H new ATOM 0 HH2 TRP A 457 -2.835 -8.413 2.196 1.00 15.00 H new ATOM 438 N GLU A 458 4.360 -5.690 -3.242 1.00 15.00 N ATOM 439 CA GLU A 458 5.750 -5.287 -3.293 1.00 15.00 C ATOM 440 C GLU A 458 5.797 -3.810 -2.924 1.00 15.00 C ATOM 441 O GLU A 458 4.837 -3.088 -3.180 1.00 15.00 O ATOM 442 CB GLU A 458 6.319 -5.531 -4.693 1.00 15.00 C ATOM 443 CG GLU A 458 5.419 -5.022 -5.808 1.00 15.00 C ATOM 444 CD GLU A 458 5.864 -5.498 -7.177 1.00 15.00 C ATOM 445 OE1 GLU A 458 5.981 -6.728 -7.376 1.00 15.00 O1- ATOM 446 OE2 GLU A 458 6.098 -4.651 -8.060 1.00 15.00 O ATOM 0 H GLU A 458 3.788 -5.277 -3.979 1.00 15.00 H new ATOM 0 HA GLU A 458 6.358 -5.867 -2.598 1.00 15.00 H new ATOM 0 HB2 GLU A 458 7.292 -5.046 -4.771 1.00 15.00 H new ATOM 0 HB3 GLU A 458 6.484 -6.600 -4.829 1.00 15.00 H new ATOM 0 HG2 GLU A 458 4.397 -5.355 -5.626 1.00 15.00 H new ATOM 0 HG3 GLU A 458 5.407 -3.932 -5.792 1.00 15.00 H new ATOM 453 N LYS A 459 6.881 -3.351 -2.325 1.00 15.00 N ATOM 454 CA LYS A 459 6.920 -1.986 -1.812 1.00 15.00 C ATOM 455 C LYS A 459 7.118 -0.968 -2.936 1.00 15.00 C ATOM 456 O LYS A 459 8.146 -0.966 -3.615 1.00 15.00 O ATOM 457 CB LYS A 459 8.010 -1.832 -0.751 1.00 15.00 C ATOM 458 CG LYS A 459 7.889 -2.837 0.383 1.00 15.00 C ATOM 459 CD LYS A 459 8.497 -2.307 1.672 1.00 15.00 C ATOM 460 CE LYS A 459 9.948 -1.888 1.496 1.00 15.00 C ATOM 461 NZ LYS A 459 10.829 -3.039 1.168 1.00 15.00 N1+ ATOM 0 H LYS A 459 7.735 -3.890 -2.181 1.00 15.00 H new ATOM 0 HA LYS A 459 5.955 -1.786 -1.347 1.00 15.00 H new ATOM 0 HB2 LYS A 459 8.986 -1.943 -1.223 1.00 15.00 H new ATOM 0 HB3 LYS A 459 7.968 -0.823 -0.340 1.00 15.00 H new ATOM 0 HG2 LYS A 459 6.838 -3.075 0.547 1.00 15.00 H new ATOM 0 HG3 LYS A 459 8.386 -3.765 0.101 1.00 15.00 H new ATOM 0 HD2 LYS A 459 7.915 -1.455 2.022 1.00 15.00 H new ATOM 0 HD3 LYS A 459 8.434 -3.074 2.443 1.00 15.00 H new ATOM 0 HE2 LYS A 459 10.016 -1.143 0.703 1.00 15.00 H new ATOM 0 HE3 LYS A 459 10.300 -1.412 2.411 1.00 15.00 H new ATOM 0 HZ1 LYS A 459 11.813 -2.712 1.091 1.00 15.00 H new ATOM 0 HZ2 LYS A 459 10.760 -3.754 1.920 1.00 15.00 H new ATOM 0 HZ3 LYS A 459 10.531 -3.457 0.264 1.00 15.00 H new ATOM 475 N PRO A 460 6.117 -0.094 -3.140 1.00 15.00 N ATOM 476 CA PRO A 460 6.156 0.951 -4.166 1.00 15.00 C ATOM 477 C PRO A 460 6.986 2.153 -3.728 1.00 15.00 C ATOM 478 O PRO A 460 7.087 2.455 -2.537 1.00 15.00 O ATOM 479 CB PRO A 460 4.688 1.348 -4.307 1.00 15.00 C ATOM 480 CG PRO A 460 4.088 1.083 -2.972 1.00 15.00 C ATOM 481 CD PRO A 460 4.858 -0.063 -2.372 1.00 15.00 C ATOM 0 HA PRO A 460 6.615 0.605 -5.092 1.00 15.00 H new ATOM 0 HB2 PRO A 460 4.588 2.398 -4.584 1.00 15.00 H new ATOM 0 HB3 PRO A 460 4.194 0.765 -5.084 1.00 15.00 H new ATOM 0 HG2 PRO A 460 4.151 1.967 -2.337 1.00 15.00 H new ATOM 0 HG3 PRO A 460 3.031 0.833 -3.065 1.00 15.00 H new ATOM 0 HD2 PRO A 460 5.043 0.095 -1.309 1.00 15.00 H new ATOM 0 HD3 PRO A 460 4.312 -1.002 -2.464 1.00 15.00 H new