USER MOD reduce.3.24.130724 H: found=0, std=0, add=209, rem=0, adj=11 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 439 LYS NZ :NH3+ -175:sc= 1.84 (180deg=1.14) USER MOD Set 1.2: A 447 TYR OH : rot 180:sc= 0.545 USER MOD Set 2.1: A 440 THR OG1 : rot 68:sc= 0.0214 USER MOD Set 2.2: A 444 LYS NZ :NH3+ 148:sc= 0.737 (180deg=-3.03!) USER MOD Single : A 436 THR OG1 : rot 81:sc= 0.106 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 449 ASN : amide:sc= -2.59! C(o=-2.6!,f=-6.3!) USER MOD Single : A 450 ASN : amide:sc= -0.395 X(o=-0.39,f=-0.11) USER MOD Single : A 452 THR OG1 : rot -36:sc= 0.388 USER MOD Single : A 455 SER OG : rot 180:sc= -0.0166 USER MOD Single : A 456 THR OG1 : rot -160:sc= -0.159 USER MOD Single : A 459 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 53 N TRP A 435 -2.541 5.372 0.045 1.00 15.00 N ATOM 54 CA TRP A 435 -2.360 3.934 0.205 1.00 15.00 C ATOM 55 C TRP A 435 -2.588 3.557 1.665 1.00 15.00 C ATOM 56 O TRP A 435 -2.177 4.295 2.565 1.00 15.00 O ATOM 57 CB TRP A 435 -0.933 3.549 -0.238 1.00 15.00 C ATOM 58 CG TRP A 435 -0.509 4.233 -1.513 1.00 15.00 C ATOM 59 CD1 TRP A 435 0.096 5.455 -1.623 1.00 15.00 C ATOM 60 CD2 TRP A 435 -0.678 3.757 -2.857 1.00 15.00 C ATOM 61 NE1 TRP A 435 0.290 5.771 -2.936 1.00 15.00 N ATOM 62 CE2 TRP A 435 -0.169 4.749 -3.716 1.00 15.00 C ATOM 63 CE3 TRP A 435 -1.212 2.594 -3.420 1.00 15.00 C ATOM 64 CZ2 TRP A 435 -0.184 4.617 -5.101 1.00 15.00 C ATOM 65 CZ3 TRP A 435 -1.230 2.469 -4.798 1.00 15.00 C ATOM 66 CH2 TRP A 435 -0.718 3.475 -5.621 1.00 15.00 C ATOM 0 HA TRP A 435 -3.078 3.394 -0.413 1.00 15.00 H new ATOM 0 HB2 TRP A 435 -0.231 3.804 0.556 1.00 15.00 H new ATOM 0 HB3 TRP A 435 -0.880 2.469 -0.376 1.00 15.00 H new ATOM 0 HD1 TRP A 435 0.380 6.080 -0.789 1.00 15.00 H new ATOM 0 HE1 TRP A 435 0.711 6.634 -3.280 1.00 15.00 H new ATOM 0 HE3 TRP A 435 -1.603 1.808 -2.791 1.00 15.00 H new ATOM 0 HZ2 TRP A 435 0.213 5.391 -5.741 1.00 15.00 H new ATOM 0 HZ3 TRP A 435 -1.647 1.579 -5.245 1.00 15.00 H new ATOM 0 HH2 TRP A 435 -0.746 3.345 -6.693 1.00 15.00 H new ATOM 77 N THR A 436 -3.217 2.413 1.917 1.00 15.00 N ATOM 78 CA THR A 436 -3.434 1.979 3.271 1.00 15.00 C ATOM 79 C THR A 436 -2.250 1.146 3.714 1.00 15.00 C ATOM 80 O THR A 436 -1.860 0.197 3.011 1.00 15.00 O ATOM 81 CB THR A 436 -4.729 1.138 3.392 1.00 15.00 C ATOM 82 OG1 THR A 436 -5.867 1.914 2.995 1.00 15.00 O ATOM 83 CG2 THR A 436 -4.934 0.633 4.815 1.00 15.00 C ATOM 0 H THR A 436 -3.578 1.783 1.201 1.00 15.00 H new ATOM 0 HA THR A 436 -3.542 2.859 3.905 1.00 15.00 H new ATOM 0 HB THR A 436 -4.624 0.278 2.731 1.00 15.00 H new ATOM 0 HG1 THR A 436 -5.931 1.925 2.017 1.00 15.00 H new ATOM 0 HG21 THR A 436 -5.852 0.047 4.864 1.00 15.00 H new ATOM 0 HG22 THR A 436 -4.089 0.009 5.105 1.00 15.00 H new ATOM 0 HG23 THR A 436 -5.009 1.482 5.495 1.00 15.00 H new ATOM 91 N GLU A 437 -1.729 1.486 4.898 1.00 15.00 N ATOM 92 CA GLU A 437 -0.569 0.822 5.470 1.00 15.00 C ATOM 93 C GLU A 437 -1.061 -0.341 6.278 1.00 15.00 C ATOM 94 O GLU A 437 -1.728 -0.182 7.304 1.00 15.00 O ATOM 95 CB GLU A 437 0.231 1.771 6.373 1.00 15.00 C ATOM 96 CG GLU A 437 1.319 2.552 5.658 1.00 15.00 C ATOM 97 CD GLU A 437 2.526 1.688 5.346 1.00 15.00 C ATOM 98 OE1 GLU A 437 2.435 0.832 4.452 1.00 15.00 O ATOM 99 OE2 GLU A 437 3.577 1.857 6.006 1.00 15.00 O1- ATOM 0 H GLU A 437 -2.106 2.232 5.482 1.00 15.00 H new ATOM 0 HA GLU A 437 0.092 0.495 4.668 1.00 15.00 H new ATOM 0 HB2 GLU A 437 -0.458 2.475 6.839 1.00 15.00 H new ATOM 0 HB3 GLU A 437 0.686 1.191 7.176 1.00 15.00 H new ATOM 0 HG2 GLU A 437 0.920 2.965 4.732 1.00 15.00 H new ATOM 0 HG3 GLU A 437 1.627 3.395 6.277 1.00 15.00 H new ATOM 106 N TYR A 438 -0.764 -1.512 5.779 1.00 15.00 N ATOM 107 CA TYR A 438 -1.453 -2.694 6.202 1.00 15.00 C ATOM 108 C TYR A 438 -0.427 -3.792 6.400 1.00 15.00 C ATOM 109 O TYR A 438 -0.061 -4.500 5.460 1.00 15.00 O ATOM 110 CB TYR A 438 -2.437 -3.006 5.085 1.00 15.00 C ATOM 111 CG TYR A 438 -3.718 -3.678 5.468 1.00 15.00 C ATOM 112 CD1 TYR A 438 -3.840 -4.552 6.542 1.00 15.00 C ATOM 113 CD2 TYR A 438 -4.833 -3.408 4.703 1.00 15.00 C ATOM 114 CE1 TYR A 438 -5.060 -5.134 6.831 1.00 15.00 C ATOM 115 CE2 TYR A 438 -6.044 -3.967 4.976 1.00 15.00 C ATOM 116 CZ TYR A 438 -6.165 -4.835 6.046 1.00 15.00 C ATOM 117 OH TYR A 438 -7.385 -5.403 6.333 1.00 15.00 O ATOM 0 H TYR A 438 -0.044 -1.669 5.074 1.00 15.00 H new ATOM 0 HA TYR A 438 -1.989 -2.585 7.145 1.00 15.00 H new ATOM 0 HB2 TYR A 438 -2.684 -2.071 4.582 1.00 15.00 H new ATOM 0 HB3 TYR A 438 -1.930 -3.637 4.355 1.00 15.00 H new ATOM 0 HD1 TYR A 438 -2.978 -4.777 7.153 1.00 15.00 H new ATOM 0 HD2 TYR A 438 -4.743 -2.734 3.864 1.00 15.00 H new ATOM 0 HE1 TYR A 438 -5.153 -5.817 7.662 1.00 15.00 H new ATOM 0 HE2 TYR A 438 -6.902 -3.735 4.363 1.00 15.00 H new ATOM 0 HH TYR A 438 -8.052 -5.088 5.688 1.00 15.00 H new ATOM 127 N LYS A 439 0.092 -3.872 7.612 1.00 15.00 N ATOM 128 CA LYS A 439 1.235 -4.718 7.887 1.00 15.00 C ATOM 129 C LYS A 439 1.044 -5.481 9.198 1.00 15.00 C ATOM 130 O LYS A 439 0.638 -4.898 10.200 1.00 15.00 O ATOM 131 CB LYS A 439 2.501 -3.858 7.952 1.00 15.00 C ATOM 132 CG LYS A 439 2.901 -3.278 6.603 1.00 15.00 C ATOM 133 CD LYS A 439 3.882 -2.127 6.743 1.00 15.00 C ATOM 134 CE LYS A 439 4.283 -1.580 5.382 1.00 15.00 C ATOM 135 NZ LYS A 439 5.080 -0.331 5.492 1.00 15.00 N1+ ATOM 0 H LYS A 439 -0.261 -3.360 8.421 1.00 15.00 H new ATOM 0 HA LYS A 439 1.334 -5.449 7.084 1.00 15.00 H new ATOM 0 HB2 LYS A 439 2.343 -3.043 8.658 1.00 15.00 H new ATOM 0 HB3 LYS A 439 3.323 -4.461 8.339 1.00 15.00 H new ATOM 0 HG2 LYS A 439 3.347 -4.061 5.990 1.00 15.00 H new ATOM 0 HG3 LYS A 439 2.010 -2.932 6.079 1.00 15.00 H new ATOM 0 HD2 LYS A 439 3.433 -1.333 7.339 1.00 15.00 H new ATOM 0 HD3 LYS A 439 4.769 -2.465 7.278 1.00 15.00 H new ATOM 0 HE2 LYS A 439 4.862 -2.332 4.846 1.00 15.00 H new ATOM 0 HE3 LYS A 439 3.387 -1.387 4.792 1.00 15.00 H new ATOM 0 HZ1 LYS A 439 5.259 0.052 4.542 1.00 15.00 H new ATOM 0 HZ2 LYS A 439 4.554 0.368 6.053 1.00 15.00 H new ATOM 0 HZ3 LYS A 439 5.986 -0.538 5.958 1.00 15.00 H new ATOM 149 N THR A 440 1.359 -6.775 9.199 1.00 15.00 N ATOM 150 CA THR A 440 1.170 -7.623 10.361 1.00 15.00 C ATOM 151 C THR A 440 2.249 -8.699 10.372 1.00 15.00 C ATOM 152 O THR A 440 2.742 -9.081 9.306 1.00 15.00 O ATOM 153 CB THR A 440 -0.231 -8.273 10.360 1.00 15.00 C ATOM 154 OG1 THR A 440 -0.569 -8.674 9.030 1.00 15.00 O ATOM 155 CG2 THR A 440 -1.294 -7.315 10.880 1.00 15.00 C ATOM 0 H THR A 440 1.752 -7.259 8.392 1.00 15.00 H new ATOM 0 HA THR A 440 1.248 -7.010 11.259 1.00 15.00 H new ATOM 0 HB THR A 440 -0.200 -9.139 11.022 1.00 15.00 H new ATOM 0 HG1 THR A 440 0.014 -9.411 8.752 1.00 15.00 H new ATOM 0 HG21 THR A 440 -2.266 -7.807 10.865 1.00 15.00 H new ATOM 0 HG22 THR A 440 -1.052 -7.022 11.902 1.00 15.00 H new ATOM 0 HG23 THR A 440 -1.326 -6.428 10.247 1.00 15.00 H new ATOM 163 N ALA A 441 2.637 -9.170 11.560 1.00 15.00 N ATOM 164 CA ALA A 441 3.718 -10.157 11.697 1.00 15.00 C ATOM 165 C ALA A 441 3.404 -11.457 10.947 1.00 15.00 C ATOM 166 O ALA A 441 4.268 -12.317 10.787 1.00 15.00 O ATOM 167 CB ALA A 441 3.980 -10.450 13.165 1.00 15.00 C ATOM 0 H ALA A 441 2.219 -8.884 12.445 1.00 15.00 H new ATOM 0 HA ALA A 441 4.614 -9.726 11.249 1.00 15.00 H new ATOM 0 HB1 ALA A 441 4.783 -11.182 13.252 1.00 15.00 H new ATOM 0 HB2 ALA A 441 4.271 -9.531 13.673 1.00 15.00 H new ATOM 0 HB3 ALA A 441 3.075 -10.848 13.624 1.00 15.00 H new ATOM 173 N ASP A 442 2.161 -11.575 10.491 1.00 15.00 N ATOM 174 CA ASP A 442 1.731 -12.656 9.599 1.00 15.00 C ATOM 175 C ASP A 442 2.520 -12.651 8.279 1.00 15.00 C ATOM 176 O ASP A 442 2.475 -13.611 7.507 1.00 15.00 O ATOM 177 CB ASP A 442 0.218 -12.504 9.348 1.00 15.00 C ATOM 178 CG ASP A 442 -0.250 -13.007 7.994 1.00 15.00 C ATOM 179 OD1 ASP A 442 -0.494 -14.225 7.850 1.00 15.00 O1- ATOM 180 OD2 ASP A 442 -0.406 -12.169 7.075 1.00 15.00 O ATOM 0 H ASP A 442 1.416 -10.921 10.729 1.00 15.00 H new ATOM 0 HA ASP A 442 1.932 -13.617 10.072 1.00 15.00 H new ATOM 0 HB2 ASP A 442 -0.322 -13.041 10.127 1.00 15.00 H new ATOM 0 HB3 ASP A 442 -0.049 -11.451 9.442 1.00 15.00 H new ATOM 185 N GLY A 443 3.269 -11.583 8.045 1.00 15.00 N ATOM 186 CA GLY A 443 3.998 -11.446 6.803 1.00 15.00 C ATOM 187 C GLY A 443 3.161 -10.742 5.767 1.00 15.00 C ATOM 188 O GLY A 443 3.267 -11.002 4.570 1.00 15.00 O ATOM 0 H GLY A 443 3.384 -10.807 8.697 1.00 15.00 H new ATOM 0 HA2 GLY A 443 4.918 -10.887 6.976 1.00 15.00 H new ATOM 0 HA3 GLY A 443 4.288 -12.430 6.436 1.00 15.00 H new ATOM 192 N LYS A 444 2.329 -9.836 6.245 1.00 15.00 N ATOM 193 CA LYS A 444 1.393 -9.126 5.399 1.00 15.00 C ATOM 194 C LYS A 444 1.942 -7.744 5.061 1.00 15.00 C ATOM 195 O LYS A 444 2.069 -6.891 5.938 1.00 15.00 O ATOM 196 CB LYS A 444 0.053 -8.998 6.129 1.00 15.00 C ATOM 197 CG LYS A 444 -1.114 -8.588 5.249 1.00 15.00 C ATOM 198 CD LYS A 444 -2.357 -8.251 6.071 1.00 15.00 C ATOM 199 CE LYS A 444 -3.070 -9.495 6.604 1.00 15.00 C ATOM 200 NZ LYS A 444 -2.258 -10.259 7.591 1.00 15.00 N1+ ATOM 0 H LYS A 444 2.284 -9.573 7.229 1.00 15.00 H new ATOM 0 HA LYS A 444 1.248 -9.678 4.471 1.00 15.00 H new ATOM 0 HB2 LYS A 444 -0.182 -9.953 6.598 1.00 15.00 H new ATOM 0 HB3 LYS A 444 0.160 -8.267 6.930 1.00 15.00 H new ATOM 0 HG2 LYS A 444 -0.830 -7.723 4.649 1.00 15.00 H new ATOM 0 HG3 LYS A 444 -1.346 -9.395 4.554 1.00 15.00 H new ATOM 0 HD2 LYS A 444 -2.072 -7.614 6.909 1.00 15.00 H new ATOM 0 HD3 LYS A 444 -3.049 -7.677 5.456 1.00 15.00 H new ATOM 0 HE2 LYS A 444 -4.009 -9.196 7.070 1.00 15.00 H new ATOM 0 HE3 LYS A 444 -3.322 -10.147 5.768 1.00 15.00 H new ATOM 0 HZ1 LYS A 444 -2.888 -10.708 8.286 1.00 15.00 H new ATOM 0 HZ2 LYS A 444 -1.710 -10.992 7.097 1.00 15.00 H new ATOM 0 HZ3 LYS A 444 -1.608 -9.612 8.081 1.00 15.00 H new ATOM 214 N THR A 445 2.316 -7.548 3.808 1.00 15.00 N ATOM 215 CA THR A 445 2.771 -6.248 3.332 1.00 15.00 C ATOM 216 C THR A 445 1.809 -5.726 2.273 1.00 15.00 C ATOM 217 O THR A 445 1.952 -6.024 1.090 1.00 15.00 O ATOM 218 CB THR A 445 4.198 -6.333 2.748 1.00 15.00 C ATOM 219 OG1 THR A 445 5.096 -6.853 3.742 1.00 15.00 O ATOM 220 CG2 THR A 445 4.689 -4.969 2.275 1.00 15.00 C ATOM 0 H THR A 445 2.314 -8.278 3.095 1.00 15.00 H new ATOM 0 HA THR A 445 2.793 -5.562 4.179 1.00 15.00 H new ATOM 0 HB THR A 445 4.172 -7.000 1.886 1.00 15.00 H new ATOM 0 HG1 THR A 445 6.001 -6.908 3.369 1.00 15.00 H new ATOM 0 HG21 THR A 445 5.696 -5.065 1.870 1.00 15.00 H new ATOM 0 HG22 THR A 445 4.021 -4.590 1.501 1.00 15.00 H new ATOM 0 HG23 THR A 445 4.701 -4.275 3.115 1.00 15.00 H new ATOM 228 N LEU A 446 0.811 -4.973 2.707 1.00 15.00 N ATOM 229 CA LEU A 446 -0.267 -4.565 1.825 1.00 15.00 C ATOM 230 C LEU A 446 -0.408 -3.058 1.762 1.00 15.00 C ATOM 231 O LEU A 446 -0.582 -2.391 2.779 1.00 15.00 O ATOM 232 CB LEU A 446 -1.573 -5.220 2.292 1.00 15.00 C ATOM 233 CG LEU A 446 -2.886 -4.681 1.700 1.00 15.00 C ATOM 234 CD1 LEU A 446 -2.848 -4.543 0.186 1.00 15.00 C ATOM 235 CD2 LEU A 446 -4.079 -5.518 2.143 1.00 15.00 C ATOM 0 H LEU A 446 0.726 -4.633 3.665 1.00 15.00 H new ATOM 0 HA LEU A 446 -0.033 -4.898 0.814 1.00 15.00 H new ATOM 0 HB2 LEU A 446 -1.515 -6.285 2.068 1.00 15.00 H new ATOM 0 HB3 LEU A 446 -1.628 -5.125 3.376 1.00 15.00 H new ATOM 0 HG LEU A 446 -3.005 -3.673 2.098 1.00 15.00 H new ATOM 0 HD11 LEU A 446 -3.804 -4.158 -0.168 1.00 15.00 H new ATOM 0 HD12 LEU A 446 -2.052 -3.854 -0.097 1.00 15.00 H new ATOM 0 HD13 LEU A 446 -2.660 -5.518 -0.264 1.00 15.00 H new ATOM 0 HD21 LEU A 446 -4.991 -5.110 1.707 1.00 15.00 H new ATOM 0 HD22 LEU A 446 -3.946 -6.547 1.809 1.00 15.00 H new ATOM 0 HD23 LEU A 446 -4.155 -5.496 3.230 1.00 15.00 H new ATOM 247 N TYR A 447 -0.305 -2.535 0.553 1.00 15.00 N ATOM 248 CA TYR A 447 -0.660 -1.159 0.283 1.00 15.00 C ATOM 249 C TYR A 447 -1.952 -1.126 -0.521 1.00 15.00 C ATOM 250 O TYR A 447 -1.935 -1.225 -1.746 1.00 15.00 O ATOM 251 CB TYR A 447 0.458 -0.441 -0.480 1.00 15.00 C ATOM 252 CG TYR A 447 1.708 -0.200 0.338 1.00 15.00 C ATOM 253 CD1 TYR A 447 2.520 -1.254 0.747 1.00 15.00 C ATOM 254 CD2 TYR A 447 2.068 1.085 0.708 1.00 15.00 C ATOM 255 CE1 TYR A 447 3.655 -1.029 1.502 1.00 15.00 C ATOM 256 CE2 TYR A 447 3.199 1.319 1.464 1.00 15.00 C ATOM 257 CZ TYR A 447 3.991 0.262 1.856 1.00 15.00 C ATOM 258 OH TYR A 447 5.112 0.500 2.622 1.00 15.00 O ATOM 0 H TYR A 447 0.025 -3.051 -0.263 1.00 15.00 H new ATOM 0 HA TYR A 447 -0.802 -0.639 1.230 1.00 15.00 H new ATOM 0 HB2 TYR A 447 0.720 -1.030 -1.359 1.00 15.00 H new ATOM 0 HB3 TYR A 447 0.081 0.517 -0.839 1.00 15.00 H new ATOM 0 HD1 TYR A 447 2.258 -2.264 0.470 1.00 15.00 H new ATOM 0 HD2 TYR A 447 1.454 1.918 0.400 1.00 15.00 H new ATOM 0 HE1 TYR A 447 4.275 -1.857 1.813 1.00 15.00 H new ATOM 0 HE2 TYR A 447 3.462 2.327 1.747 1.00 15.00 H new ATOM 0 HH TYR A 447 5.202 1.463 2.779 1.00 15.00 H new ATOM 268 N TYR A 448 -3.080 -1.072 0.176 1.00 15.00 N ATOM 269 CA TYR A 448 -4.385 -1.027 -0.501 1.00 15.00 C ATOM 270 C TYR A 448 -4.814 0.413 -0.779 1.00 15.00 C ATOM 271 O TYR A 448 -4.995 1.204 0.139 1.00 15.00 O ATOM 272 CB TYR A 448 -5.449 -1.750 0.337 1.00 15.00 C ATOM 273 CG TYR A 448 -6.875 -1.589 -0.170 1.00 15.00 C ATOM 274 CD1 TYR A 448 -7.333 -2.268 -1.299 1.00 15.00 C ATOM 275 CD2 TYR A 448 -7.770 -0.762 0.500 1.00 15.00 C ATOM 276 CE1 TYR A 448 -8.643 -2.124 -1.741 1.00 15.00 C ATOM 277 CE2 TYR A 448 -9.073 -0.613 0.065 1.00 15.00 C ATOM 278 CZ TYR A 448 -9.505 -1.294 -1.054 1.00 15.00 C ATOM 279 OH TYR A 448 -10.808 -1.151 -1.484 1.00 15.00 O ATOM 0 H TYR A 448 -3.127 -1.058 1.195 1.00 15.00 H new ATOM 0 HA TYR A 448 -4.285 -1.539 -1.458 1.00 15.00 H new ATOM 0 HB2 TYR A 448 -5.207 -2.812 0.369 1.00 15.00 H new ATOM 0 HB3 TYR A 448 -5.398 -1.381 1.361 1.00 15.00 H new ATOM 0 HD1 TYR A 448 -6.659 -2.916 -1.839 1.00 15.00 H new ATOM 0 HD2 TYR A 448 -7.440 -0.226 1.378 1.00 15.00 H new ATOM 0 HE1 TYR A 448 -8.984 -2.658 -2.616 1.00 15.00 H new ATOM 0 HE2 TYR A 448 -9.752 0.035 0.600 1.00 15.00 H new ATOM 0 HH TYR A 448 -11.282 -0.532 -0.890 1.00 15.00 H new ATOM 289 N ASN A 449 -4.967 0.742 -2.057 1.00 15.00 N ATOM 290 CA ASN A 449 -5.374 2.084 -2.466 1.00 15.00 C ATOM 291 C ASN A 449 -6.376 2.011 -3.615 1.00 15.00 C ATOM 292 O ASN A 449 -6.322 1.110 -4.454 1.00 15.00 O ATOM 293 CB ASN A 449 -4.148 2.925 -2.828 1.00 15.00 C ATOM 294 CG ASN A 449 -4.479 4.307 -3.372 1.00 15.00 C ATOM 295 OD1 ASN A 449 -5.498 4.903 -3.029 1.00 15.00 O ATOM 296 ND2 ASN A 449 -3.581 4.859 -4.179 1.00 15.00 N ATOM 0 H ASN A 449 -4.815 0.096 -2.831 1.00 15.00 H new ATOM 0 HA ASN A 449 -5.873 2.575 -1.630 1.00 15.00 H new ATOM 0 HB2 ASN A 449 -3.523 3.036 -1.942 1.00 15.00 H new ATOM 0 HB3 ASN A 449 -3.558 2.387 -3.570 1.00 15.00 H new ATOM 0 HD21 ASN A 449 -3.726 5.804 -4.533 1.00 15.00 H new ATOM 0 HD22 ASN A 449 -2.746 4.338 -4.445 1.00 15.00 H new ATOM 303 N ASN A 450 -7.248 3.005 -3.673 1.00 15.00 N ATOM 304 CA ASN A 450 -8.473 2.943 -4.448 1.00 15.00 C ATOM 305 C ASN A 450 -8.264 3.503 -5.837 1.00 15.00 C ATOM 306 O ASN A 450 -9.224 3.644 -6.587 1.00 15.00 O ATOM 307 CB ASN A 450 -9.586 3.718 -3.732 1.00 15.00 C ATOM 308 CG ASN A 450 -9.249 5.186 -3.530 1.00 15.00 C ATOM 309 OD1 ASN A 450 -9.550 6.029 -4.375 1.00 15.00 O ATOM 310 ND2 ASN A 450 -8.630 5.501 -2.402 1.00 15.00 N ATOM 0 H ASN A 450 -7.122 3.887 -3.177 1.00 15.00 H new ATOM 0 HA ASN A 450 -8.765 1.897 -4.542 1.00 15.00 H new ATOM 0 HB2 ASN A 450 -10.507 3.638 -4.310 1.00 15.00 H new ATOM 0 HB3 ASN A 450 -9.777 3.258 -2.763 1.00 15.00 H new ATOM 0 HD21 ASN A 450 -8.386 6.472 -2.208 1.00 15.00 H new ATOM 0 HD22 ASN A 450 -8.398 4.772 -1.727 1.00 15.00 H new ATOM 317 N ARG A 451 -6.999 3.822 -6.147 1.00 15.00 N ATOM 318 CA ARG A 451 -6.583 4.243 -7.510 1.00 15.00 C ATOM 319 C ARG A 451 -7.500 3.648 -8.584 1.00 15.00 C ATOM 320 O ARG A 451 -8.372 4.314 -9.142 1.00 15.00 O ATOM 321 CB ARG A 451 -5.157 3.785 -7.820 1.00 15.00 C ATOM 322 CG ARG A 451 -4.064 4.678 -7.269 1.00 15.00 C ATOM 323 CD ARG A 451 -2.743 4.418 -7.977 1.00 15.00 C ATOM 324 NE ARG A 451 -2.801 4.794 -9.389 1.00 15.00 N ATOM 325 CZ ARG A 451 -2.210 4.120 -10.378 1.00 15.00 C ATOM 326 NH1 ARG A 451 -1.541 3.003 -10.129 1.00 15.00 N1+ ATOM 327 NH2 ARG A 451 -2.286 4.565 -11.625 1.00 15.00 N ATOM 0 H ARG A 451 -6.234 3.799 -5.472 1.00 15.00 H new ATOM 0 HA ARG A 451 -6.644 5.331 -7.525 1.00 15.00 H new ATOM 0 HB2 ARG A 451 -5.020 2.780 -7.422 1.00 15.00 H new ATOM 0 HB3 ARG A 451 -5.040 3.718 -8.902 1.00 15.00 H new ATOM 0 HG2 ARG A 451 -4.347 5.724 -7.391 1.00 15.00 H new ATOM 0 HG3 ARG A 451 -3.949 4.501 -6.200 1.00 15.00 H new ATOM 0 HD2 ARG A 451 -1.949 4.979 -7.484 1.00 15.00 H new ATOM 0 HD3 ARG A 451 -2.487 3.362 -7.892 1.00 15.00 H new ATOM 0 HE ARG A 451 -3.330 5.630 -9.636 1.00 15.00 H new ATOM 0 HH11 ARG A 451 -1.474 2.651 -9.174 1.00 15.00 H new ATOM 0 HH12 ARG A 451 -1.093 2.496 -10.892 1.00 15.00 H new ATOM 0 HH21 ARG A 451 -2.797 5.424 -11.830 1.00 15.00 H new ATOM 0 HH22 ARG A 451 -1.834 4.048 -12.379 1.00 15.00 H new ATOM 341 N THR A 452 -7.262 2.379 -8.846 1.00 15.00 N ATOM 342 CA THR A 452 -8.121 1.537 -9.661 1.00 15.00 C ATOM 343 C THR A 452 -8.576 0.383 -8.773 1.00 15.00 C ATOM 344 O THR A 452 -9.330 -0.500 -9.176 1.00 15.00 O ATOM 345 CB THR A 452 -7.355 1.013 -10.903 1.00 15.00 C ATOM 346 OG1 THR A 452 -8.180 0.150 -11.696 1.00 15.00 O ATOM 347 CG2 THR A 452 -6.092 0.269 -10.488 1.00 15.00 C ATOM 0 H THR A 452 -6.442 1.889 -8.488 1.00 15.00 H new ATOM 0 HA THR A 452 -8.978 2.098 -10.033 1.00 15.00 H new ATOM 0 HB THR A 452 -7.078 1.880 -11.502 1.00 15.00 H new ATOM 0 HG1 THR A 452 -8.764 -0.375 -11.109 1.00 15.00 H new ATOM 0 HG21 THR A 452 -5.572 -0.089 -11.377 1.00 15.00 H new ATOM 0 HG22 THR A 452 -5.439 0.942 -9.932 1.00 15.00 H new ATOM 0 HG23 THR A 452 -6.360 -0.579 -9.858 1.00 15.00 H new ATOM 355 N LEU A 453 -8.092 0.468 -7.531 1.00 15.00 N ATOM 356 CA LEU A 453 -7.983 -0.638 -6.589 1.00 15.00 C ATOM 357 C LEU A 453 -6.708 -1.391 -6.871 1.00 15.00 C ATOM 358 O LEU A 453 -6.698 -2.447 -7.500 1.00 15.00 O ATOM 359 CB LEU A 453 -9.187 -1.587 -6.539 1.00 15.00 C ATOM 360 CG LEU A 453 -10.337 -1.128 -5.640 1.00 15.00 C ATOM 361 CD1 LEU A 453 -11.066 -2.333 -5.074 1.00 15.00 C ATOM 362 CD2 LEU A 453 -9.830 -0.235 -4.519 1.00 15.00 C ATOM 0 H LEU A 453 -7.753 1.348 -7.143 1.00 15.00 H new ATOM 0 HA LEU A 453 -7.966 -0.192 -5.594 1.00 15.00 H new ATOM 0 HB2 LEU A 453 -9.568 -1.719 -7.552 1.00 15.00 H new ATOM 0 HB3 LEU A 453 -8.846 -2.564 -6.197 1.00 15.00 H new ATOM 0 HG LEU A 453 -11.034 -0.545 -6.242 1.00 15.00 H new ATOM 0 HD11 LEU A 453 -11.883 -1.997 -4.435 1.00 15.00 H new ATOM 0 HD12 LEU A 453 -11.467 -2.932 -5.891 1.00 15.00 H new ATOM 0 HD13 LEU A 453 -10.372 -2.936 -4.488 1.00 15.00 H new ATOM 0 HD21 LEU A 453 -10.668 0.077 -3.895 1.00 15.00 H new ATOM 0 HD22 LEU A 453 -9.111 -0.785 -3.912 1.00 15.00 H new ATOM 0 HD23 LEU A 453 -9.347 0.645 -4.945 1.00 15.00 H new ATOM 374 N GLU A 454 -5.621 -0.772 -6.456 1.00 15.00 N ATOM 375 CA GLU A 454 -4.299 -1.308 -6.666 1.00 15.00 C ATOM 376 C GLU A 454 -3.687 -1.647 -5.326 1.00 15.00 C ATOM 377 O GLU A 454 -3.421 -0.763 -4.510 1.00 15.00 O ATOM 378 CB GLU A 454 -3.431 -0.300 -7.422 1.00 15.00 C ATOM 379 CG GLU A 454 -1.985 -0.736 -7.591 1.00 15.00 C ATOM 380 CD GLU A 454 -1.192 0.216 -8.460 1.00 15.00 C ATOM 381 OE1 GLU A 454 -1.035 1.393 -8.073 1.00 15.00 O ATOM 382 OE2 GLU A 454 -0.724 -0.208 -9.536 1.00 15.00 O1- ATOM 0 H GLU A 454 -5.634 0.120 -5.962 1.00 15.00 H new ATOM 0 HA GLU A 454 -4.361 -2.213 -7.270 1.00 15.00 H new ATOM 0 HB2 GLU A 454 -3.866 -0.128 -8.407 1.00 15.00 H new ATOM 0 HB3 GLU A 454 -3.453 0.653 -6.893 1.00 15.00 H new ATOM 0 HG2 GLU A 454 -1.513 -0.807 -6.611 1.00 15.00 H new ATOM 0 HG3 GLU A 454 -1.958 -1.733 -8.031 1.00 15.00 H new ATOM 389 N SER A 455 -3.519 -2.929 -5.084 1.00 15.00 N ATOM 390 CA SER A 455 -2.940 -3.395 -3.847 1.00 15.00 C ATOM 391 C SER A 455 -1.489 -3.787 -4.076 1.00 15.00 C ATOM 392 O SER A 455 -1.198 -4.800 -4.717 1.00 15.00 O ATOM 393 CB SER A 455 -3.749 -4.572 -3.302 1.00 15.00 C ATOM 394 OG SER A 455 -5.089 -4.187 -3.038 1.00 15.00 O ATOM 0 H SER A 455 -3.778 -3.671 -5.734 1.00 15.00 H new ATOM 0 HA SER A 455 -2.967 -2.595 -3.108 1.00 15.00 H new ATOM 0 HB2 SER A 455 -3.737 -5.391 -4.021 1.00 15.00 H new ATOM 0 HB3 SER A 455 -3.287 -4.944 -2.388 1.00 15.00 H new ATOM 0 HG SER A 455 -5.588 -4.956 -2.692 1.00 15.00 H new ATOM 400 N THR A 456 -0.586 -2.954 -3.592 1.00 15.00 N ATOM 401 CA THR A 456 0.833 -3.182 -3.770 1.00 15.00 C ATOM 402 C THR A 456 1.405 -4.005 -2.617 1.00 15.00 C ATOM 403 O THR A 456 1.537 -3.521 -1.496 1.00 15.00 O ATOM 404 CB THR A 456 1.586 -1.844 -3.895 1.00 15.00 C ATOM 405 OG1 THR A 456 0.662 -0.752 -3.754 1.00 15.00 O ATOM 406 CG2 THR A 456 2.284 -1.743 -5.242 1.00 15.00 C ATOM 0 H THR A 456 -0.814 -2.108 -3.069 1.00 15.00 H new ATOM 0 HA THR A 456 0.968 -3.746 -4.693 1.00 15.00 H new ATOM 0 HB THR A 456 2.337 -1.797 -3.106 1.00 15.00 H new ATOM 0 HG1 THR A 456 1.054 0.060 -4.138 1.00 15.00 H new ATOM 0 HG21 THR A 456 2.810 -0.790 -5.309 1.00 15.00 H new ATOM 0 HG22 THR A 456 2.999 -2.560 -5.344 1.00 15.00 H new ATOM 0 HG23 THR A 456 1.545 -1.806 -6.041 1.00 15.00 H new ATOM 414 N TRP A 457 1.705 -5.267 -2.905 1.00 15.00 N ATOM 415 CA TRP A 457 2.291 -6.174 -1.921 1.00 15.00 C ATOM 416 C TRP A 457 3.799 -6.159 -2.069 1.00 15.00 C ATOM 417 O TRP A 457 4.543 -6.797 -1.321 1.00 15.00 O ATOM 418 CB TRP A 457 1.670 -7.569 -2.077 1.00 15.00 C ATOM 419 CG TRP A 457 0.202 -7.486 -1.808 1.00 15.00 C ATOM 420 CD1 TRP A 457 -0.759 -7.055 -2.671 1.00 15.00 C ATOM 421 CD2 TRP A 457 -0.465 -7.772 -0.577 1.00 15.00 C ATOM 422 NE1 TRP A 457 -1.972 -7.017 -2.041 1.00 15.00 N ATOM 423 CE2 TRP A 457 -1.820 -7.456 -0.759 1.00 15.00 C ATOM 424 CE3 TRP A 457 -0.054 -8.257 0.664 1.00 15.00 C ATOM 425 CZ2 TRP A 457 -2.759 -7.591 0.255 1.00 15.00 C ATOM 426 CZ3 TRP A 457 -0.998 -8.405 1.660 1.00 15.00 C ATOM 427 CH2 TRP A 457 -2.330 -8.060 1.456 1.00 15.00 C ATOM 0 H TRP A 457 1.551 -5.689 -3.821 1.00 15.00 H new ATOM 0 HA TRP A 457 2.070 -5.850 -0.904 1.00 15.00 H new ATOM 0 HB2 TRP A 457 1.847 -7.948 -3.083 1.00 15.00 H new ATOM 0 HB3 TRP A 457 2.140 -8.269 -1.386 1.00 15.00 H new ATOM 0 HD1 TRP A 457 -0.588 -6.783 -3.702 1.00 15.00 H new ATOM 0 HE1 TRP A 457 -2.849 -6.710 -2.462 1.00 15.00 H new ATOM 0 HE3 TRP A 457 0.980 -8.511 0.842 1.00 15.00 H new ATOM 0 HZ2 TRP A 457 -3.795 -7.332 0.095 1.00 15.00 H new ATOM 0 HZ3 TRP A 457 -0.696 -8.798 2.620 1.00 15.00 H new ATOM 0 HH2 TRP A 457 -3.036 -8.167 2.267 1.00 15.00 H new ATOM 438 N GLU A 458 4.218 -5.404 -3.064 1.00 15.00 N ATOM 439 CA GLU A 458 5.580 -4.946 -3.194 1.00 15.00 C ATOM 440 C GLU A 458 5.562 -3.450 -2.917 1.00 15.00 C ATOM 441 O GLU A 458 4.700 -2.737 -3.432 1.00 15.00 O ATOM 442 CB GLU A 458 6.098 -5.246 -4.599 1.00 15.00 C ATOM 443 CG GLU A 458 5.153 -4.780 -5.688 1.00 15.00 C ATOM 444 CD GLU A 458 5.542 -5.293 -7.051 1.00 15.00 C ATOM 445 OE1 GLU A 458 6.403 -4.669 -7.701 1.00 15.00 O1- ATOM 446 OE2 GLU A 458 4.988 -6.326 -7.479 1.00 15.00 O ATOM 0 H GLU A 458 3.607 -5.087 -3.817 1.00 15.00 H new ATOM 0 HA GLU A 458 6.245 -5.452 -2.495 1.00 15.00 H new ATOM 0 HB2 GLU A 458 7.066 -4.764 -4.734 1.00 15.00 H new ATOM 0 HB3 GLU A 458 6.259 -6.319 -4.700 1.00 15.00 H new ATOM 0 HG2 GLU A 458 4.142 -5.113 -5.454 1.00 15.00 H new ATOM 0 HG3 GLU A 458 5.134 -3.690 -5.706 1.00 15.00 H new ATOM 453 N LYS A 459 6.487 -2.977 -2.106 1.00 15.00 N ATOM 454 CA LYS A 459 6.400 -1.621 -1.572 1.00 15.00 C ATOM 455 C LYS A 459 6.573 -0.560 -2.656 1.00 15.00 C ATOM 456 O LYS A 459 7.615 -0.483 -3.310 1.00 15.00 O ATOM 457 CB LYS A 459 7.417 -1.436 -0.451 1.00 15.00 C ATOM 458 CG LYS A 459 7.201 -2.414 0.693 1.00 15.00 C ATOM 459 CD LYS A 459 7.982 -2.022 1.930 1.00 15.00 C ATOM 460 CE LYS A 459 9.482 -2.172 1.727 1.00 15.00 C ATOM 461 NZ LYS A 459 10.246 -1.736 2.925 1.00 15.00 N1+ ATOM 0 H LYS A 459 7.305 -3.503 -1.800 1.00 15.00 H new ATOM 0 HA LYS A 459 5.398 -1.487 -1.165 1.00 15.00 H new ATOM 0 HB2 LYS A 459 8.423 -1.565 -0.851 1.00 15.00 H new ATOM 0 HB3 LYS A 459 7.354 -0.416 -0.071 1.00 15.00 H new ATOM 0 HG2 LYS A 459 6.139 -2.461 0.934 1.00 15.00 H new ATOM 0 HG3 LYS A 459 7.500 -3.413 0.377 1.00 15.00 H new ATOM 0 HD2 LYS A 459 7.753 -0.989 2.191 1.00 15.00 H new ATOM 0 HD3 LYS A 459 7.666 -2.641 2.770 1.00 15.00 H new ATOM 0 HE2 LYS A 459 9.717 -3.213 1.505 1.00 15.00 H new ATOM 0 HE3 LYS A 459 9.793 -1.584 0.863 1.00 15.00 H new ATOM 0 HZ1 LYS A 459 11.264 -1.853 2.749 1.00 15.00 H new ATOM 0 HZ2 LYS A 459 10.041 -0.736 3.122 1.00 15.00 H new ATOM 0 HZ3 LYS A 459 9.968 -2.314 3.744 1.00 15.00 H new ATOM 475 N PRO A 460 5.532 0.270 -2.860 1.00 15.00 N ATOM 476 CA PRO A 460 5.545 1.336 -3.859 1.00 15.00 C ATOM 477 C PRO A 460 6.363 2.545 -3.410 1.00 15.00 C ATOM 478 O PRO A 460 6.428 2.871 -2.223 1.00 15.00 O ATOM 479 CB PRO A 460 4.067 1.710 -3.990 1.00 15.00 C ATOM 480 CG PRO A 460 3.477 1.391 -2.663 1.00 15.00 C ATOM 481 CD PRO A 460 4.253 0.217 -2.127 1.00 15.00 C ATOM 0 HA PRO A 460 6.005 1.015 -4.794 1.00 15.00 H new ATOM 0 HB2 PRO A 460 3.946 2.765 -4.234 1.00 15.00 H new ATOM 0 HB3 PRO A 460 3.584 1.142 -4.785 1.00 15.00 H new ATOM 0 HG2 PRO A 460 3.550 2.245 -1.990 1.00 15.00 H new ATOM 0 HG3 PRO A 460 2.419 1.148 -2.756 1.00 15.00 H new ATOM 0 HD2 PRO A 460 4.406 0.298 -1.051 1.00 15.00 H new ATOM 0 HD3 PRO A 460 3.730 -0.722 -2.305 1.00 15.00 H new