USER MOD reduce.3.24.130724 H: found=0, std=0, add=216, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 217 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 452 THR OG1 : rot -170:sc= -1.19 USER MOD Set 1.2: A 454 TYR OH : rot 180:sc= 0.158 USER MOD Set 2.1: A 436 THR OG1 : rot 172:sc= -0.66 USER MOD Set 2.2: A 450 ASN : amide:sc= -1.13 K(o=-1.8,f=2.1) USER MOD Single : A 438 TYR OH : rot 180:sc= 0 USER MOD Single : A 439 LYS NZ :NH3+ -165:sc= -0.199 (180deg=-0.397) USER MOD Single : A 440 THR OG1 : rot 147:sc= -0.401! 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 447 TYR OH : rot 165:sc= -0.257 USER MOD Single : A 448 TYR OH : rot 180:sc= -0.0537 USER MOD Single : A 449 ASN : amide:sc= -7.14! C(o=-7.1!,f=-25!) USER MOD Single : A 455 SER OG : rot 49:sc= 0.0155 USER MOD Single : A 456 THR OG1 : rot -99:sc= 1.04 USER MOD Single : A 459 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 71 N GLU A 434 -9.343 0.178 -0.798 1.00 15.00 N ATOM 72 CA GLU A 434 -8.832 -0.248 -2.090 1.00 15.00 C ATOM 73 C GLU A 434 -7.365 -0.609 -2.009 1.00 15.00 C ATOM 74 O GLU A 434 -6.876 -1.442 -2.769 1.00 15.00 O ATOM 75 CB GLU A 434 -9.021 0.834 -3.153 1.00 15.00 C ATOM 76 CG GLU A 434 -8.793 2.260 -2.671 1.00 15.00 C ATOM 77 CD GLU A 434 -10.007 2.821 -1.962 1.00 15.00 C ATOM 78 OE1 GLU A 434 -10.959 3.248 -2.647 1.00 15.00 O ATOM 79 OE2 GLU A 434 -10.032 2.805 -0.720 1.00 15.00 O ATOM 0 HA GLU A 434 -9.404 -1.130 -2.376 1.00 15.00 H new ATOM 0 HB2 GLU A 434 -8.339 0.633 -3.979 1.00 15.00 H new ATOM 0 HB3 GLU A 434 -10.033 0.759 -3.550 1.00 15.00 H new ATOM 0 HG2 GLU A 434 -7.937 2.282 -1.996 1.00 15.00 H new ATOM 0 HG3 GLU A 434 -8.545 2.895 -3.522 1.00 15.00 H new ATOM 86 N TRP A 435 -6.673 0.001 -1.072 1.00 15.00 N ATOM 87 CA TRP A 435 -5.235 -0.133 -0.984 1.00 15.00 C ATOM 88 C TRP A 435 -4.878 -1.310 -0.113 1.00 15.00 C ATOM 89 O TRP A 435 -5.618 -1.654 0.807 1.00 15.00 O ATOM 90 CB TRP A 435 -4.627 1.144 -0.407 1.00 15.00 C ATOM 91 CG TRP A 435 -4.435 2.220 -1.425 1.00 15.00 C ATOM 92 CD1 TRP A 435 -5.373 3.094 -1.898 1.00 15.00 C ATOM 93 CD2 TRP A 435 -3.216 2.528 -2.103 1.00 15.00 C ATOM 94 NE1 TRP A 435 -4.803 3.928 -2.834 1.00 15.00 N ATOM 95 CE2 TRP A 435 -3.476 3.603 -2.973 1.00 15.00 C ATOM 96 CE3 TRP A 435 -1.926 1.994 -2.054 1.00 15.00 C ATOM 97 CZ2 TRP A 435 -2.488 4.154 -3.787 1.00 15.00 C ATOM 98 CZ3 TRP A 435 -0.950 2.539 -2.859 1.00 15.00 C ATOM 99 CH2 TRP A 435 -1.231 3.607 -3.715 1.00 15.00 C ATOM 0 H TRP A 435 -7.086 0.598 -0.356 1.00 15.00 H new ATOM 0 HA TRP A 435 -4.834 -0.298 -1.984 1.00 15.00 H new ATOM 0 HB2 TRP A 435 -5.271 1.517 0.389 1.00 15.00 H new ATOM 0 HB3 TRP A 435 -3.665 0.907 0.047 1.00 15.00 H new ATOM 0 HD1 TRP A 435 -6.406 3.126 -1.585 1.00 15.00 H new ATOM 0 HE1 TRP A 435 -5.288 4.668 -3.342 1.00 15.00 H new ATOM 0 HE3 TRP A 435 -1.698 1.168 -1.396 1.00 15.00 H new ATOM 0 HZ2 TRP A 435 -2.703 4.980 -4.449 1.00 15.00 H new ATOM 0 HZ3 TRP A 435 0.050 2.133 -2.828 1.00 15.00 H new ATOM 0 HH2 TRP A 435 -0.443 4.011 -4.333 1.00 15.00 H new ATOM 110 N THR A 436 -3.748 -1.933 -0.392 1.00 15.00 N ATOM 111 CA THR A 436 -3.328 -3.024 0.410 1.00 15.00 C ATOM 112 C THR A 436 -1.864 -2.862 0.784 1.00 15.00 C ATOM 113 O THR A 436 -1.088 -2.306 0.021 1.00 15.00 O ATOM 114 CB THR A 436 -3.604 -4.404 -0.233 1.00 15.00 C ATOM 115 OG1 THR A 436 -4.901 -4.850 0.163 1.00 15.00 O ATOM 116 CG2 THR A 436 -2.580 -5.451 0.181 1.00 15.00 C ATOM 0 H THR A 436 -3.124 -1.693 -1.162 1.00 15.00 H new ATOM 0 HA THR A 436 -3.931 -3.005 1.318 1.00 15.00 H new ATOM 0 HB THR A 436 -3.540 -4.282 -1.314 1.00 15.00 H new ATOM 0 HG1 THR A 436 -5.137 -5.658 -0.339 1.00 15.00 H new ATOM 0 HG21 THR A 436 -2.818 -6.401 -0.297 1.00 15.00 H new ATOM 0 HG22 THR A 436 -1.585 -5.129 -0.127 1.00 15.00 H new ATOM 0 HG23 THR A 436 -2.602 -5.574 1.264 1.00 15.00 H new ATOM 124 N GLU A 437 -1.499 -3.269 1.977 1.00 15.00 N ATOM 125 CA GLU A 437 -0.088 -3.334 2.325 1.00 15.00 C ATOM 126 C GLU A 437 0.368 -4.784 2.459 1.00 15.00 C ATOM 127 O GLU A 437 -0.210 -5.577 3.203 1.00 15.00 O ATOM 128 CB GLU A 437 0.250 -2.551 3.602 1.00 15.00 C ATOM 129 CG GLU A 437 -0.259 -3.163 4.890 1.00 15.00 C ATOM 130 CD GLU A 437 -1.743 -2.962 5.136 1.00 15.00 C ATOM 131 OE1 GLU A 437 -2.562 -3.520 4.380 1.00 15.00 O ATOM 132 OE2 GLU A 437 -2.092 -2.278 6.118 1.00 15.00 O ATOM 0 H GLU A 437 -2.141 -3.557 2.715 1.00 15.00 H new ATOM 0 HA GLU A 437 0.454 -2.858 1.508 1.00 15.00 H new ATOM 0 HB2 GLU A 437 1.333 -2.450 3.670 1.00 15.00 H new ATOM 0 HB3 GLU A 437 -0.159 -1.545 3.511 1.00 15.00 H new ATOM 0 HG2 GLU A 437 -0.046 -4.232 4.879 1.00 15.00 H new ATOM 0 HG3 GLU A 437 0.296 -2.736 5.725 1.00 15.00 H new ATOM 139 N TYR A 438 1.420 -5.116 1.740 1.00 15.00 N ATOM 140 CA TYR A 438 1.985 -6.456 1.771 1.00 15.00 C ATOM 141 C TYR A 438 3.421 -6.408 2.252 1.00 15.00 C ATOM 142 O TYR A 438 4.124 -5.417 2.047 1.00 15.00 O ATOM 143 CB TYR A 438 1.942 -7.135 0.400 1.00 15.00 C ATOM 144 CG TYR A 438 0.592 -7.691 -0.001 1.00 15.00 C ATOM 145 CD1 TYR A 438 -0.158 -8.461 0.880 1.00 15.00 C ATOM 146 CD2 TYR A 438 0.084 -7.470 -1.275 1.00 15.00 C ATOM 147 CE1 TYR A 438 -1.376 -8.995 0.502 1.00 15.00 C ATOM 148 CE2 TYR A 438 -1.136 -7.996 -1.658 1.00 15.00 C ATOM 149 CZ TYR A 438 -1.861 -8.758 -0.767 1.00 15.00 C ATOM 150 OH TYR A 438 -3.073 -9.289 -1.153 1.00 15.00 O ATOM 0 H TYR A 438 1.908 -4.471 1.119 1.00 15.00 H new ATOM 0 HA TYR A 438 1.375 -7.041 2.460 1.00 15.00 H new ATOM 0 HB2 TYR A 438 2.259 -6.415 -0.354 1.00 15.00 H new ATOM 0 HB3 TYR A 438 2.669 -7.947 0.391 1.00 15.00 H new ATOM 0 HD1 TYR A 438 0.217 -8.645 1.876 1.00 15.00 H new ATOM 0 HD2 TYR A 438 0.651 -6.878 -1.978 1.00 15.00 H new ATOM 0 HE1 TYR A 438 -1.945 -9.595 1.197 1.00 15.00 H new ATOM 0 HE2 TYR A 438 -1.519 -7.811 -2.651 1.00 15.00 H new ATOM 0 HH TYR A 438 -3.267 -9.025 -2.077 1.00 15.00 H new ATOM 160 N LYS A 439 3.848 -7.479 2.892 1.00 15.00 N ATOM 161 CA LYS A 439 5.207 -7.563 3.399 1.00 15.00 C ATOM 162 C LYS A 439 5.973 -8.705 2.781 1.00 15.00 C ATOM 163 O LYS A 439 5.439 -9.786 2.520 1.00 15.00 O ATOM 164 CB LYS A 439 5.261 -7.727 4.917 1.00 15.00 C ATOM 165 CG LYS A 439 5.233 -6.421 5.681 1.00 15.00 C ATOM 166 CD LYS A 439 3.882 -5.740 5.588 1.00 15.00 C ATOM 167 CE LYS A 439 2.758 -6.662 6.047 1.00 15.00 C ATOM 168 NZ LYS A 439 1.420 -6.028 5.918 1.00 15.00 N ATOM 0 H LYS A 439 3.275 -8.303 3.074 1.00 15.00 H new ATOM 0 HA LYS A 439 5.668 -6.614 3.123 1.00 15.00 H new ATOM 0 HB2 LYS A 439 4.418 -8.340 5.236 1.00 15.00 H new ATOM 0 HB3 LYS A 439 6.168 -8.271 5.181 1.00 15.00 H new ATOM 0 HG2 LYS A 439 5.474 -6.607 6.728 1.00 15.00 H new ATOM 0 HG3 LYS A 439 6.003 -5.755 5.290 1.00 15.00 H new ATOM 0 HD2 LYS A 439 3.886 -4.837 6.199 1.00 15.00 H new ATOM 0 HD3 LYS A 439 3.701 -5.428 4.559 1.00 15.00 H new ATOM 0 HE2 LYS A 439 2.781 -7.580 5.459 1.00 15.00 H new ATOM 0 HE3 LYS A 439 2.925 -6.945 7.086 1.00 15.00 H new ATOM 0 HZ1 LYS A 439 0.723 -6.573 6.465 1.00 15.00 H new ATOM 0 HZ2 LYS A 439 1.461 -5.054 6.281 1.00 15.00 H new ATOM 0 HZ3 LYS A 439 1.138 -6.013 4.917 1.00 15.00 H new ATOM 182 N THR A 440 7.244 -8.448 2.604 1.00 15.00 N ATOM 183 CA THR A 440 8.210 -9.471 2.265 1.00 15.00 C ATOM 184 C THR A 440 8.751 -10.029 3.565 1.00 15.00 C ATOM 185 O THR A 440 8.699 -9.341 4.579 1.00 15.00 O ATOM 186 CB THR A 440 9.379 -8.944 1.426 1.00 15.00 C ATOM 187 OG1 THR A 440 10.093 -7.962 2.175 1.00 15.00 O ATOM 188 CG2 THR A 440 8.899 -8.344 0.116 1.00 15.00 C ATOM 0 H THR A 440 7.645 -7.514 2.691 1.00 15.00 H new ATOM 0 HA THR A 440 7.708 -10.227 1.661 1.00 15.00 H new ATOM 0 HB THR A 440 10.034 -9.782 1.188 1.00 15.00 H new ATOM 0 HG1 THR A 440 11.045 -8.004 1.945 1.00 15.00 H new ATOM 0 HG21 THR A 440 9.755 -7.981 -0.453 1.00 15.00 H new ATOM 0 HG22 THR A 440 8.375 -9.105 -0.463 1.00 15.00 H new ATOM 0 HG23 THR A 440 8.222 -7.515 0.322 1.00 15.00 H new ATOM 196 N ALA A 441 9.158 -11.284 3.571 1.00 15.00 N ATOM 197 CA ALA A 441 9.725 -11.905 4.773 1.00 15.00 C ATOM 198 C ALA A 441 10.789 -11.023 5.461 1.00 15.00 C ATOM 199 O ALA A 441 10.986 -11.128 6.670 1.00 15.00 O ATOM 200 CB ALA A 441 10.316 -13.266 4.436 1.00 15.00 C ATOM 0 H ALA A 441 9.110 -11.902 2.761 1.00 15.00 H new ATOM 0 HA ALA A 441 8.904 -12.024 5.480 1.00 15.00 H new ATOM 0 HB1 ALA A 441 10.733 -13.715 5.337 1.00 15.00 H new ATOM 0 HB2 ALA A 441 9.535 -13.913 4.036 1.00 15.00 H new ATOM 0 HB3 ALA A 441 11.104 -13.146 3.692 1.00 15.00 H new ATOM 206 N ASP A 442 11.465 -10.155 4.703 1.00 15.00 N ATOM 207 CA ASP A 442 12.468 -9.248 5.280 1.00 15.00 C ATOM 208 C ASP A 442 11.831 -7.936 5.756 1.00 15.00 C ATOM 209 O ASP A 442 12.509 -7.055 6.284 1.00 15.00 O ATOM 210 CB ASP A 442 13.592 -8.961 4.279 1.00 15.00 C ATOM 211 CG ASP A 442 13.106 -8.268 3.026 1.00 15.00 C ATOM 212 OD1 ASP A 442 12.447 -8.928 2.200 1.00 15.00 O ATOM 213 OD2 ASP A 442 13.388 -7.065 2.853 1.00 15.00 O ATOM 0 H ASP A 442 11.339 -10.059 3.695 1.00 15.00 H new ATOM 0 HA ASP A 442 12.897 -9.750 6.147 1.00 15.00 H new ATOM 0 HB2 ASP A 442 14.349 -8.341 4.760 1.00 15.00 H new ATOM 0 HB3 ASP A 442 14.075 -9.899 4.005 1.00 15.00 H new ATOM 218 N GLY A 443 10.522 -7.820 5.567 1.00 15.00 N ATOM 219 CA GLY A 443 9.762 -6.732 6.149 1.00 15.00 C ATOM 220 C GLY A 443 9.686 -5.528 5.255 1.00 15.00 C ATOM 221 O GLY A 443 9.601 -4.393 5.725 1.00 15.00 O ATOM 0 H GLY A 443 9.967 -8.472 5.012 1.00 15.00 H new ATOM 0 HA2 GLY A 443 8.752 -7.078 6.370 1.00 15.00 H new ATOM 0 HA3 GLY A 443 10.216 -6.446 7.098 1.00 15.00 H new ATOM 225 N LYS A 444 9.718 -5.771 3.956 1.00 15.00 N ATOM 226 CA LYS A 444 9.398 -4.738 2.999 1.00 15.00 C ATOM 227 C LYS A 444 7.921 -4.467 3.043 1.00 15.00 C ATOM 228 O LYS A 444 7.127 -5.269 2.553 1.00 15.00 O ATOM 229 CB LYS A 444 9.778 -5.137 1.580 1.00 15.00 C ATOM 230 CG LYS A 444 11.261 -5.138 1.337 1.00 15.00 C ATOM 231 CD LYS A 444 11.592 -5.392 -0.126 1.00 15.00 C ATOM 232 CE LYS A 444 13.068 -5.711 -0.336 1.00 15.00 C ATOM 233 NZ LYS A 444 13.957 -4.579 0.038 1.00 15.00 N ATOM 0 H LYS A 444 9.962 -6.672 3.546 1.00 15.00 H new ATOM 0 HA LYS A 444 9.969 -3.849 3.267 1.00 15.00 H new ATOM 0 HB2 LYS A 444 9.383 -6.131 1.372 1.00 15.00 H new ATOM 0 HB3 LYS A 444 9.303 -4.452 0.878 1.00 15.00 H new ATOM 0 HG2 LYS A 444 11.681 -4.180 1.644 1.00 15.00 H new ATOM 0 HG3 LYS A 444 11.730 -5.904 1.954 1.00 15.00 H new ATOM 0 HD2 LYS A 444 10.987 -6.220 -0.495 1.00 15.00 H new ATOM 0 HD3 LYS A 444 11.324 -4.515 -0.715 1.00 15.00 H new ATOM 0 HE2 LYS A 444 13.334 -6.587 0.255 1.00 15.00 H new ATOM 0 HE3 LYS A 444 13.235 -5.969 -1.382 1.00 15.00 H new ATOM 0 HZ1 LYS A 444 14.948 -4.848 -0.124 1.00 15.00 H new ATOM 0 HZ2 LYS A 444 13.724 -3.748 -0.543 1.00 15.00 H new ATOM 0 HZ3 LYS A 444 13.821 -4.348 1.043 1.00 15.00 H new ATOM 247 N THR A 445 7.533 -3.382 3.670 1.00 15.00 N ATOM 248 CA THR A 445 6.153 -3.006 3.628 1.00 15.00 C ATOM 249 C THR A 445 5.934 -2.105 2.422 1.00 15.00 C ATOM 250 O THR A 445 6.086 -0.886 2.502 1.00 15.00 O ATOM 251 CB THR A 445 5.739 -2.276 4.919 1.00 15.00 C ATOM 252 OG1 THR A 445 6.204 -3.014 6.057 1.00 15.00 O ATOM 253 CG2 THR A 445 4.226 -2.114 4.997 1.00 15.00 C ATOM 0 H THR A 445 8.142 -2.761 4.202 1.00 15.00 H new ATOM 0 HA THR A 445 5.538 -3.902 3.544 1.00 15.00 H new ATOM 0 HB THR A 445 6.189 -1.283 4.912 1.00 15.00 H new ATOM 0 HG1 THR A 445 5.942 -2.548 6.878 1.00 15.00 H new ATOM 0 HG21 THR A 445 3.963 -1.595 5.919 1.00 15.00 H new ATOM 0 HG22 THR A 445 3.878 -1.534 4.142 1.00 15.00 H new ATOM 0 HG23 THR A 445 3.754 -3.096 4.986 1.00 15.00 H new ATOM 261 N TYR A 446 5.626 -2.721 1.296 1.00 15.00 N ATOM 262 CA TYR A 446 5.242 -1.984 0.103 1.00 15.00 C ATOM 263 C TYR A 446 3.737 -2.043 -0.084 1.00 15.00 C ATOM 264 O TYR A 446 3.102 -3.066 0.195 1.00 15.00 O ATOM 265 CB TYR A 446 5.972 -2.517 -1.135 1.00 15.00 C ATOM 266 CG TYR A 446 5.734 -3.982 -1.452 1.00 15.00 C ATOM 267 CD1 TYR A 446 6.236 -4.990 -0.634 1.00 15.00 C ATOM 268 CD2 TYR A 446 5.031 -4.354 -2.590 1.00 15.00 C ATOM 269 CE1 TYR A 446 6.042 -6.323 -0.940 1.00 15.00 C ATOM 270 CE2 TYR A 446 4.829 -5.683 -2.902 1.00 15.00 C ATOM 271 CZ TYR A 446 5.337 -6.664 -2.075 1.00 15.00 C ATOM 272 OH TYR A 446 5.150 -7.988 -2.396 1.00 15.00 O ATOM 0 H TYR A 446 5.634 -3.734 1.181 1.00 15.00 H new ATOM 0 HA TYR A 446 5.535 -0.942 0.232 1.00 15.00 H new ATOM 0 HB2 TYR A 446 5.670 -1.923 -1.997 1.00 15.00 H new ATOM 0 HB3 TYR A 446 7.042 -2.362 -1.000 1.00 15.00 H new ATOM 0 HD1 TYR A 446 6.787 -4.725 0.256 1.00 15.00 H new ATOM 0 HD2 TYR A 446 4.635 -3.590 -3.243 1.00 15.00 H new ATOM 0 HE1 TYR A 446 6.440 -7.093 -0.295 1.00 15.00 H new ATOM 0 HE2 TYR A 446 4.276 -5.954 -3.789 1.00 15.00 H new ATOM 0 HH TYR A 446 4.632 -8.054 -3.225 1.00 15.00 H new ATOM 282 N TYR A 447 3.171 -0.955 -0.564 1.00 15.00 N ATOM 283 CA TYR A 447 1.733 -0.847 -0.666 1.00 15.00 C ATOM 284 C TYR A 447 1.236 -1.293 -2.030 1.00 15.00 C ATOM 285 O TYR A 447 1.334 -0.574 -3.023 1.00 15.00 O ATOM 286 CB TYR A 447 1.275 0.572 -0.334 1.00 15.00 C ATOM 287 CG TYR A 447 1.631 0.959 1.083 1.00 15.00 C ATOM 288 CD1 TYR A 447 0.987 0.362 2.155 1.00 15.00 C ATOM 289 CD2 TYR A 447 2.620 1.896 1.349 1.00 15.00 C ATOM 290 CE1 TYR A 447 1.312 0.684 3.458 1.00 15.00 C ATOM 291 CE2 TYR A 447 2.952 2.228 2.650 1.00 15.00 C ATOM 292 CZ TYR A 447 2.295 1.617 3.700 1.00 15.00 C ATOM 293 OH TYR A 447 2.622 1.942 4.999 1.00 15.00 O ATOM 0 H TYR A 447 3.684 -0.136 -0.889 1.00 15.00 H new ATOM 0 HA TYR A 447 1.291 -1.521 0.068 1.00 15.00 H new ATOM 0 HB2 TYR A 447 1.735 1.274 -1.029 1.00 15.00 H new ATOM 0 HB3 TYR A 447 0.196 0.647 -0.471 1.00 15.00 H new ATOM 0 HD1 TYR A 447 0.215 -0.370 1.968 1.00 15.00 H new ATOM 0 HD2 TYR A 447 3.137 2.372 0.529 1.00 15.00 H new ATOM 0 HE1 TYR A 447 0.799 0.208 4.281 1.00 15.00 H new ATOM 0 HE2 TYR A 447 3.721 2.961 2.844 1.00 15.00 H new ATOM 0 HH TYR A 447 3.477 2.422 5.011 1.00 15.00 H new ATOM 303 N TYR A 448 0.752 -2.518 -2.060 1.00 15.00 N ATOM 304 CA TYR A 448 0.136 -3.083 -3.236 1.00 15.00 C ATOM 305 C TYR A 448 -1.376 -2.926 -3.123 1.00 15.00 C ATOM 306 O TYR A 448 -2.002 -3.521 -2.267 1.00 15.00 O ATOM 307 CB TYR A 448 0.519 -4.561 -3.356 1.00 15.00 C ATOM 308 CG TYR A 448 0.193 -5.195 -4.691 1.00 15.00 C ATOM 309 CD1 TYR A 448 1.064 -5.075 -5.762 1.00 15.00 C ATOM 310 CD2 TYR A 448 -0.972 -5.934 -4.870 1.00 15.00 C ATOM 311 CE1 TYR A 448 0.787 -5.665 -6.980 1.00 15.00 C ATOM 312 CE2 TYR A 448 -1.256 -6.532 -6.084 1.00 15.00 C ATOM 313 CZ TYR A 448 -0.374 -6.396 -7.134 1.00 15.00 C ATOM 314 OH TYR A 448 -0.652 -6.993 -8.344 1.00 15.00 O ATOM 0 H TYR A 448 0.777 -3.152 -1.261 1.00 15.00 H new ATOM 0 HA TYR A 448 0.483 -2.564 -4.130 1.00 15.00 H new ATOM 0 HB2 TYR A 448 1.589 -4.660 -3.174 1.00 15.00 H new ATOM 0 HB3 TYR A 448 0.009 -5.119 -2.571 1.00 15.00 H new ATOM 0 HD1 TYR A 448 1.976 -4.510 -5.642 1.00 15.00 H new ATOM 0 HD2 TYR A 448 -1.665 -6.042 -4.049 1.00 15.00 H new ATOM 0 HE1 TYR A 448 1.474 -5.555 -7.806 1.00 15.00 H new ATOM 0 HE2 TYR A 448 -2.164 -7.103 -6.209 1.00 15.00 H new ATOM 0 HH TYR A 448 -1.506 -7.470 -8.285 1.00 15.00 H new ATOM 324 N ASN A 449 -1.960 -2.100 -3.959 1.00 15.00 N ATOM 325 CA ASN A 449 -3.409 -1.881 -3.908 1.00 15.00 C ATOM 326 C ASN A 449 -4.111 -2.858 -4.789 1.00 15.00 C ATOM 327 O ASN A 449 -3.588 -3.258 -5.801 1.00 15.00 O ATOM 328 CB ASN A 449 -3.710 -0.424 -4.159 1.00 15.00 C ATOM 329 CG ASN A 449 -5.153 -0.077 -4.564 1.00 15.00 C ATOM 330 OD1 ASN A 449 -5.855 -0.850 -5.211 1.00 15.00 O ATOM 331 ND2 ASN A 449 -5.580 1.134 -4.255 1.00 15.00 N ATOM 0 H ASN A 449 -1.472 -1.568 -4.679 1.00 15.00 H new ATOM 0 HA ASN A 449 -3.808 -2.083 -2.914 1.00 15.00 H new ATOM 0 HB2 ASN A 449 -3.467 0.134 -3.255 1.00 15.00 H new ATOM 0 HB3 ASN A 449 -3.042 -0.069 -4.943 1.00 15.00 H new ATOM 0 HD21 ASN A 449 -6.506 1.440 -4.554 1.00 15.00 H new ATOM 0 HD22 ASN A 449 -4.984 1.763 -3.717 1.00 15.00 H new ATOM 338 N ASN A 450 -5.293 -3.262 -4.365 1.00 15.00 N ATOM 339 CA ASN A 450 -5.886 -4.487 -4.847 1.00 15.00 C ATOM 340 C ASN A 450 -7.098 -4.253 -5.752 1.00 15.00 C ATOM 341 O ASN A 450 -7.679 -5.207 -6.271 1.00 15.00 O ATOM 342 CB ASN A 450 -6.241 -5.362 -3.643 1.00 15.00 C ATOM 343 CG ASN A 450 -7.169 -4.661 -2.643 1.00 15.00 C ATOM 344 OD1 ASN A 450 -8.385 -4.685 -2.823 1.00 15.00 O ATOM 345 ND2 ASN A 450 -6.639 -4.067 -1.557 1.00 15.00 N ATOM 0 H ASN A 450 -5.860 -2.755 -3.685 1.00 15.00 H new ATOM 0 HA ASN A 450 -5.157 -4.998 -5.476 1.00 15.00 H new ATOM 0 HB2 ASN A 450 -6.719 -6.276 -3.994 1.00 15.00 H new ATOM 0 HB3 ASN A 450 -5.324 -5.658 -3.133 1.00 15.00 H new ATOM 0 HD21 ASN A 450 -7.249 -3.627 -0.868 1.00 15.00 H new ATOM 0 HD22 ASN A 450 -5.628 -4.057 -1.424 1.00 15.00 H new ATOM 352 N ARG A 451 -7.472 -2.997 -5.963 1.00 15.00 N ATOM 353 CA ARG A 451 -8.517 -2.683 -6.938 1.00 15.00 C ATOM 354 C ARG A 451 -7.888 -2.411 -8.302 1.00 15.00 C ATOM 355 O ARG A 451 -8.459 -2.723 -9.349 1.00 15.00 O ATOM 356 CB ARG A 451 -9.341 -1.454 -6.522 1.00 15.00 C ATOM 357 CG ARG A 451 -8.514 -0.181 -6.472 1.00 15.00 C ATOM 358 CD ARG A 451 -9.349 1.079 -6.607 1.00 15.00 C ATOM 359 NE ARG A 451 -8.493 2.250 -6.805 1.00 15.00 N ATOM 360 CZ ARG A 451 -8.743 3.461 -6.315 1.00 15.00 C ATOM 361 NH1 ARG A 451 -9.862 3.694 -5.641 1.00 15.00 N ATOM 362 NH2 ARG A 451 -7.874 4.444 -6.509 1.00 15.00 N ATOM 0 H ARG A 451 -7.077 -2.189 -5.482 1.00 15.00 H new ATOM 0 HA ARG A 451 -9.183 -3.544 -6.987 1.00 15.00 H new ATOM 0 HB2 ARG A 451 -10.164 -1.320 -7.224 1.00 15.00 H new ATOM 0 HB3 ARG A 451 -9.783 -1.633 -5.542 1.00 15.00 H new ATOM 0 HG2 ARG A 451 -7.967 -0.147 -5.530 1.00 15.00 H new ATOM 0 HG3 ARG A 451 -7.773 -0.205 -7.271 1.00 15.00 H new ATOM 0 HD2 ARG A 451 -10.035 0.978 -7.448 1.00 15.00 H new ATOM 0 HD3 ARG A 451 -9.958 1.215 -5.713 1.00 15.00 H new ATOM 0 HE ARG A 451 -7.645 2.129 -7.358 1.00 15.00 H new ATOM 0 HH11 ARG A 451 -10.536 2.942 -5.496 1.00 15.00 H new ATOM 0 HH12 ARG A 451 -10.048 4.625 -5.268 1.00 15.00 H new ATOM 0 HH21 ARG A 451 -7.016 4.270 -7.033 1.00 15.00 H new ATOM 0 HH22 ARG A 451 -8.063 5.374 -6.134 1.00 15.00 H new ATOM 376 N THR A 452 -6.706 -1.812 -8.266 1.00 15.00 N ATOM 377 CA THR A 452 -6.034 -1.334 -9.462 1.00 15.00 C ATOM 378 C THR A 452 -4.619 -1.910 -9.537 1.00 15.00 C ATOM 379 O THR A 452 -3.948 -1.817 -10.562 1.00 15.00 O ATOM 380 CB THR A 452 -5.982 0.208 -9.435 1.00 15.00 C ATOM 381 OG1 THR A 452 -7.293 0.731 -9.198 1.00 15.00 O ATOM 382 CG2 THR A 452 -5.445 0.782 -10.728 1.00 15.00 C ATOM 0 H THR A 452 -6.187 -1.644 -7.404 1.00 15.00 H new ATOM 0 HA THR A 452 -6.586 -1.661 -10.343 1.00 15.00 H new ATOM 0 HB THR A 452 -5.305 0.498 -8.631 1.00 15.00 H new ATOM 0 HG1 THR A 452 -7.288 1.701 -9.337 1.00 15.00 H new ATOM 0 HG21 THR A 452 -5.427 1.870 -10.663 1.00 15.00 H new ATOM 0 HG22 THR A 452 -4.434 0.411 -10.899 1.00 15.00 H new ATOM 0 HG23 THR A 452 -6.087 0.479 -11.555 1.00 15.00 H new ATOM 390 N LEU A 453 -4.196 -2.515 -8.424 1.00 15.00 N ATOM 391 CA LEU A 453 -2.891 -3.169 -8.285 1.00 15.00 C ATOM 392 C LEU A 453 -1.725 -2.241 -8.585 1.00 15.00 C ATOM 393 O LEU A 453 -1.301 -2.052 -9.725 1.00 15.00 O ATOM 394 CB LEU A 453 -2.788 -4.537 -8.988 1.00 15.00 C ATOM 395 CG LEU A 453 -3.277 -4.639 -10.439 1.00 15.00 C ATOM 396 CD1 LEU A 453 -2.421 -5.626 -11.213 1.00 15.00 C ATOM 397 CD2 LEU A 453 -4.730 -5.086 -10.484 1.00 15.00 C ATOM 0 H LEU A 453 -4.762 -2.565 -7.577 1.00 15.00 H new ATOM 0 HA LEU A 453 -2.811 -3.409 -7.225 1.00 15.00 H new ATOM 0 HB2 LEU A 453 -1.743 -4.847 -8.965 1.00 15.00 H new ATOM 0 HB3 LEU A 453 -3.348 -5.260 -8.395 1.00 15.00 H new ATOM 0 HG LEU A 453 -3.195 -3.653 -10.896 1.00 15.00 H new ATOM 0 HD11 LEU A 453 -2.778 -5.689 -12.241 1.00 15.00 H new ATOM 0 HD12 LEU A 453 -1.384 -5.290 -11.209 1.00 15.00 H new ATOM 0 HD13 LEU A 453 -2.485 -6.608 -10.745 1.00 15.00 H new ATOM 0 HD21 LEU A 453 -5.058 -5.152 -11.521 1.00 15.00 H new ATOM 0 HD22 LEU A 453 -4.825 -6.063 -10.010 1.00 15.00 H new ATOM 0 HD23 LEU A 453 -5.350 -4.363 -9.953 1.00 15.00 H new ATOM 409 N TYR A 454 -1.251 -1.644 -7.500 1.00 15.00 N ATOM 410 CA TYR A 454 -0.145 -0.688 -7.513 1.00 15.00 C ATOM 411 C TYR A 454 1.035 -1.294 -6.787 1.00 15.00 C ATOM 412 O TYR A 454 0.857 -1.835 -5.699 1.00 15.00 O ATOM 413 CB TYR A 454 -0.518 0.581 -6.738 1.00 15.00 C ATOM 414 CG TYR A 454 -1.806 1.231 -7.132 1.00 15.00 C ATOM 415 CD1 TYR A 454 -2.959 0.667 -6.711 1.00 15.00 C ATOM 416 CD2 TYR A 454 -1.870 2.425 -7.835 1.00 15.00 C ATOM 417 CE1 TYR A 454 -4.168 1.219 -6.950 1.00 15.00 C ATOM 418 CE2 TYR A 454 -3.097 3.009 -8.108 1.00 15.00 C ATOM 419 CZ TYR A 454 -4.254 2.399 -7.653 1.00 15.00 C ATOM 420 OH TYR A 454 -5.484 2.975 -7.888 1.00 15.00 O ATOM 0 H TYR A 454 -1.629 -1.812 -6.568 1.00 15.00 H new ATOM 0 HA TYR A 454 0.084 -0.451 -8.552 1.00 15.00 H new ATOM 0 HB2 TYR A 454 -0.567 0.335 -5.677 1.00 15.00 H new ATOM 0 HB3 TYR A 454 0.286 1.307 -6.860 1.00 15.00 H new ATOM 0 HD1 TYR A 454 -2.912 -0.262 -6.162 1.00 15.00 H new ATOM 0 HD2 TYR A 454 -0.961 2.901 -8.171 1.00 15.00 H new ATOM 0 HE1 TYR A 454 -5.065 0.736 -6.591 1.00 15.00 H new ATOM 0 HE2 TYR A 454 -3.150 3.930 -8.670 1.00 15.00 H new ATOM 0 HH TYR A 454 -5.365 3.804 -8.397 1.00 15.00 H new ATOM 430 N SER A 455 2.220 -1.190 -7.357 1.00 15.00 N ATOM 431 CA SER A 455 3.430 -1.502 -6.621 1.00 15.00 C ATOM 432 C SER A 455 4.159 -0.214 -6.263 1.00 15.00 C ATOM 433 O SER A 455 4.836 0.387 -7.099 1.00 15.00 O ATOM 434 CB SER A 455 4.344 -2.429 -7.420 1.00 15.00 C ATOM 435 OG SER A 455 4.374 -2.065 -8.792 1.00 15.00 O ATOM 0 H SER A 455 2.371 -0.894 -8.321 1.00 15.00 H new ATOM 0 HA SER A 455 3.151 -2.024 -5.706 1.00 15.00 H new ATOM 0 HB2 SER A 455 5.353 -2.391 -7.009 1.00 15.00 H new ATOM 0 HB3 SER A 455 3.998 -3.458 -7.322 1.00 15.00 H new ATOM 0 HG SER A 455 4.536 -1.102 -8.871 1.00 15.00 H new ATOM 441 N THR A 456 3.969 0.241 -5.039 1.00 15.00 N ATOM 442 CA THR A 456 4.618 1.453 -4.583 1.00 15.00 C ATOM 443 C THR A 456 5.306 1.233 -3.245 1.00 15.00 C ATOM 444 O THR A 456 4.703 0.767 -2.276 1.00 15.00 O ATOM 445 CB THR A 456 3.631 2.646 -4.495 1.00 15.00 C ATOM 446 OG1 THR A 456 4.280 3.792 -3.929 1.00 15.00 O ATOM 447 CG2 THR A 456 2.402 2.299 -3.671 1.00 15.00 C ATOM 0 H THR A 456 3.372 -0.210 -4.345 1.00 15.00 H new ATOM 0 HA THR A 456 5.374 1.707 -5.327 1.00 15.00 H new ATOM 0 HB THR A 456 3.307 2.875 -5.510 1.00 15.00 H new ATOM 0 HG1 THR A 456 4.048 3.864 -2.980 1.00 15.00 H new ATOM 0 HG21 THR A 456 1.735 3.160 -3.633 1.00 15.00 H new ATOM 0 HG22 THR A 456 1.883 1.457 -4.129 1.00 15.00 H new ATOM 0 HG23 THR A 456 2.706 2.030 -2.659 1.00 15.00 H new ATOM 455 N TRP A 457 6.590 1.537 -3.222 1.00 15.00 N ATOM 456 CA TRP A 457 7.373 1.487 -2.000 1.00 15.00 C ATOM 457 C TRP A 457 7.252 2.818 -1.270 1.00 15.00 C ATOM 458 O TRP A 457 7.755 2.992 -0.159 1.00 15.00 O ATOM 459 CB TRP A 457 8.839 1.186 -2.329 1.00 15.00 C ATOM 460 CG TRP A 457 8.992 0.034 -3.275 1.00 15.00 C ATOM 461 CD1 TRP A 457 8.990 0.094 -4.640 1.00 15.00 C ATOM 462 CD2 TRP A 457 9.156 -1.348 -2.936 1.00 15.00 C ATOM 463 NE1 TRP A 457 9.130 -1.164 -5.169 1.00 15.00 N ATOM 464 CE2 TRP A 457 9.236 -2.066 -4.144 1.00 15.00 C ATOM 465 CE3 TRP A 457 9.240 -2.049 -1.730 1.00 15.00 C ATOM 466 CZ2 TRP A 457 9.393 -3.448 -4.178 1.00 15.00 C ATOM 467 CZ3 TRP A 457 9.398 -3.418 -1.769 1.00 15.00 C ATOM 468 CH2 TRP A 457 9.473 -4.105 -2.983 1.00 15.00 C ATOM 0 H TRP A 457 7.119 1.824 -4.046 1.00 15.00 H new ATOM 0 HA TRP A 457 6.996 0.692 -1.356 1.00 15.00 H new ATOM 0 HB2 TRP A 457 9.299 2.073 -2.765 1.00 15.00 H new ATOM 0 HB3 TRP A 457 9.377 0.968 -1.407 1.00 15.00 H new ATOM 0 HD1 TRP A 457 8.892 1.001 -5.219 1.00 15.00 H new ATOM 0 HE1 TRP A 457 9.152 -1.391 -6.163 1.00 15.00 H new ATOM 0 HE3 TRP A 457 9.182 -1.528 -0.786 1.00 15.00 H new ATOM 0 HZ2 TRP A 457 9.450 -3.982 -5.115 1.00 15.00 H new ATOM 0 HZ3 TRP A 457 9.465 -3.970 -0.843 1.00 15.00 H new ATOM 0 HH2 TRP A 457 9.597 -5.178 -2.977 1.00 15.00 H new ATOM 479 N GLU A 458 6.590 3.759 -1.927 1.00 15.00 N ATOM 480 CA GLU A 458 6.304 5.058 -1.350 1.00 15.00 C ATOM 481 C GLU A 458 4.939 5.023 -0.672 1.00 15.00 C ATOM 482 O GLU A 458 3.974 4.488 -1.226 1.00 15.00 O ATOM 483 CB GLU A 458 6.327 6.129 -2.447 1.00 15.00 C ATOM 484 CG GLU A 458 5.985 7.527 -1.955 1.00 15.00 C ATOM 485 CD GLU A 458 6.950 8.038 -0.906 1.00 15.00 C ATOM 486 OE1 GLU A 458 6.716 7.795 0.298 1.00 15.00 O ATOM 487 OE2 GLU A 458 7.942 8.697 -1.279 1.00 15.00 O ATOM 0 H GLU A 458 6.237 3.640 -2.876 1.00 15.00 H new ATOM 0 HA GLU A 458 7.063 5.303 -0.607 1.00 15.00 H new ATOM 0 HB2 GLU A 458 7.317 6.147 -2.902 1.00 15.00 H new ATOM 0 HB3 GLU A 458 5.622 5.848 -3.230 1.00 15.00 H new ATOM 0 HG2 GLU A 458 5.981 8.213 -2.802 1.00 15.00 H new ATOM 0 HG3 GLU A 458 4.976 7.524 -1.542 1.00 15.00 H new ATOM 494 N LYS A 459 4.864 5.603 0.513 1.00 15.00 N ATOM 495 CA LYS A 459 3.628 5.629 1.277 1.00 15.00 C ATOM 496 C LYS A 459 2.705 6.700 0.707 1.00 15.00 C ATOM 497 O LYS A 459 3.047 7.883 0.706 1.00 15.00 O ATOM 498 CB LYS A 459 3.937 5.906 2.749 1.00 15.00 C ATOM 499 CG LYS A 459 2.800 5.579 3.702 1.00 15.00 C ATOM 500 CD LYS A 459 3.194 5.865 5.144 1.00 15.00 C ATOM 501 CE LYS A 459 2.308 5.123 6.129 1.00 15.00 C ATOM 502 NZ LYS A 459 2.442 5.656 7.511 1.00 15.00 N ATOM 0 H LYS A 459 5.650 6.065 0.970 1.00 15.00 H new ATOM 0 HA LYS A 459 3.129 4.663 1.207 1.00 15.00 H new ATOM 0 HB2 LYS A 459 4.815 5.328 3.038 1.00 15.00 H new ATOM 0 HB3 LYS A 459 4.197 6.959 2.861 1.00 15.00 H new ATOM 0 HG2 LYS A 459 1.920 6.167 3.439 1.00 15.00 H new ATOM 0 HG3 LYS A 459 2.525 4.529 3.598 1.00 15.00 H new ATOM 0 HD2 LYS A 459 4.233 5.576 5.301 1.00 15.00 H new ATOM 0 HD3 LYS A 459 3.129 6.937 5.333 1.00 15.00 H new ATOM 0 HE2 LYS A 459 1.268 5.200 5.810 1.00 15.00 H new ATOM 0 HE3 LYS A 459 2.566 4.064 6.122 1.00 15.00 H new ATOM 0 HZ1 LYS A 459 1.820 5.121 8.151 1.00 15.00 H new ATOM 0 HZ2 LYS A 459 3.428 5.560 7.826 1.00 15.00 H new ATOM 0 HZ3 LYS A 459 2.171 6.660 7.524 1.00 15.00 H new ATOM 516 N PRO A 460 1.521 6.300 0.226 1.00 15.00 N ATOM 517 CA PRO A 460 0.615 7.211 -0.469 1.00 15.00 C ATOM 518 C PRO A 460 0.044 8.268 0.468 1.00 15.00 C ATOM 519 O PRO A 460 0.007 8.077 1.688 1.00 15.00 O ATOM 520 CB PRO A 460 -0.487 6.299 -1.015 1.00 15.00 C ATOM 521 CG PRO A 460 -0.428 5.050 -0.207 1.00 15.00 C ATOM 522 CD PRO A 460 0.964 4.947 0.364 1.00 15.00 C ATOM 0 HA PRO A 460 1.122 7.773 -1.254 1.00 15.00 H new ATOM 0 HB2 PRO A 460 -1.464 6.774 -0.928 1.00 15.00 H new ATOM 0 HB3 PRO A 460 -0.329 6.087 -2.072 1.00 15.00 H new ATOM 0 HG2 PRO A 460 -1.169 5.074 0.592 1.00 15.00 H new ATOM 0 HG3 PRO A 460 -0.654 4.182 -0.826 1.00 15.00 H new ATOM 0 HD2 PRO A 460 0.942 4.631 1.407 1.00 15.00 H new ATOM 0 HD3 PRO A 460 1.562 4.215 -0.178 1.00 15.00 H new