USER MOD reduce.3.24.130724 H: found=0, std=0, add=216, rem=0, adj=14 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= -2.71! USER MOD Set 1.2: A 454 TYR OH : rot 180:sc= 0.551 USER MOD Set 2.1: A 436 THR OG1 : rot 180:sc= -0.0709 USER MOD Set 2.2: A 450 ASN : amide:sc= 0.235 K(o=0.16,f=2.1) USER MOD Set 3.1: A 447 TYR OH : rot 30:sc= 0.609 USER MOD Set 3.2: A 459 LYS NZ :NH3+ 177:sc= 0.876 (180deg=-0.00705) USER MOD Single : A 438 TYR OH : rot 180:sc= 0 USER MOD Single : A 439 LYS NZ :NH3+ -158:sc= -1.88! (180deg=-3.15!) USER MOD Single : A 440 THR OG1 : rot 144:sc= -1.43! USER MOD Single : A 444 LYS NZ :NH3+ 166:sc= 1.18 (180deg=0.676) USER MOD Single : A 445 THR OG1 : rot 180:sc= -0.0513 USER MOD Single : A 446 TYR OH : rot 180:sc= 0 USER MOD Single : A 448 TYR OH : rot 180:sc=-0.00254 USER MOD Single : A 449 ASN : amide:sc= -7.46! C(o=-7.5!,f=-27!) USER MOD Single : A 455 SER OG : rot 48:sc= 0.0356 USER MOD Single : A 456 THR OG1 : rot -101:sc= 1.17 USER MOD ----------------------------------------------------------------- ATOM 71 N GLU A 434 -9.123 0.167 -0.406 1.00 15.00 N ATOM 72 CA GLU A 434 -8.672 -0.252 -1.728 1.00 15.00 C ATOM 73 C GLU A 434 -7.206 -0.624 -1.727 1.00 15.00 C ATOM 74 O GLU A 434 -6.758 -1.422 -2.545 1.00 15.00 O ATOM 75 CB GLU A 434 -8.904 0.838 -2.777 1.00 15.00 C ATOM 76 CG GLU A 434 -8.374 2.213 -2.400 1.00 15.00 C ATOM 77 CD GLU A 434 -9.297 2.957 -1.460 1.00 15.00 C ATOM 78 OE1 GLU A 434 -10.198 3.668 -1.948 1.00 15.00 O ATOM 79 OE2 GLU A 434 -9.135 2.816 -0.237 1.00 15.00 O ATOM 0 HA GLU A 434 -9.264 -1.130 -1.986 1.00 15.00 H new ATOM 0 HB2 GLU A 434 -8.436 0.528 -3.711 1.00 15.00 H new ATOM 0 HB3 GLU A 434 -9.974 0.917 -2.967 1.00 15.00 H new ATOM 0 HG2 GLU A 434 -7.396 2.105 -1.932 1.00 15.00 H new ATOM 0 HG3 GLU A 434 -8.231 2.803 -3.305 1.00 15.00 H new ATOM 86 N TRP A 435 -6.464 -0.058 -0.801 1.00 15.00 N ATOM 87 CA TRP A 435 -5.027 -0.221 -0.787 1.00 15.00 C ATOM 88 C TRP A 435 -4.658 -1.435 0.020 1.00 15.00 C ATOM 89 O TRP A 435 -5.226 -1.669 1.086 1.00 15.00 O ATOM 90 CB TRP A 435 -4.363 1.019 -0.192 1.00 15.00 C ATOM 91 CG TRP A 435 -4.233 2.142 -1.165 1.00 15.00 C ATOM 92 CD1 TRP A 435 -5.186 3.056 -1.509 1.00 15.00 C ATOM 93 CD2 TRP A 435 -3.073 2.457 -1.931 1.00 15.00 C ATOM 94 NE1 TRP A 435 -4.677 3.929 -2.442 1.00 15.00 N ATOM 95 CE2 TRP A 435 -3.378 3.582 -2.715 1.00 15.00 C ATOM 96 CE3 TRP A 435 -1.801 1.895 -2.021 1.00 15.00 C ATOM 97 CZ2 TRP A 435 -2.452 4.155 -3.585 1.00 15.00 C ATOM 98 CZ3 TRP A 435 -0.886 2.461 -2.879 1.00 15.00 C ATOM 99 CH2 TRP A 435 -1.213 3.581 -3.652 1.00 15.00 C ATOM 0 H TRP A 435 -6.833 0.520 -0.046 1.00 15.00 H new ATOM 0 HA TRP A 435 -4.677 -0.352 -1.811 1.00 15.00 H new ATOM 0 HB2 TRP A 435 -4.943 1.357 0.667 1.00 15.00 H new ATOM 0 HB3 TRP A 435 -3.373 0.751 0.177 1.00 15.00 H new ATOM 0 HD1 TRP A 435 -6.189 3.089 -1.109 1.00 15.00 H new ATOM 0 HE1 TRP A 435 -5.183 4.708 -2.863 1.00 15.00 H new ATOM 0 HE3 TRP A 435 -1.538 1.031 -1.428 1.00 15.00 H new ATOM 0 HZ2 TRP A 435 -2.703 5.019 -4.183 1.00 15.00 H new ATOM 0 HZ3 TRP A 435 0.103 2.033 -2.957 1.00 15.00 H new ATOM 0 HH2 TRP A 435 -0.471 4.001 -4.315 1.00 15.00 H new ATOM 110 N THR A 436 -3.694 -2.198 -0.464 1.00 15.00 N ATOM 111 CA THR A 436 -3.344 -3.393 0.208 1.00 15.00 C ATOM 112 C THR A 436 -1.895 -3.286 0.656 1.00 15.00 C ATOM 113 O THR A 436 -1.044 -2.873 -0.121 1.00 15.00 O ATOM 114 CB THR A 436 -3.562 -4.674 -0.636 1.00 15.00 C ATOM 115 OG1 THR A 436 -4.882 -5.174 -0.439 1.00 15.00 O ATOM 116 CG2 THR A 436 -2.574 -5.768 -0.261 1.00 15.00 C ATOM 0 H THR A 436 -3.158 -1.998 -1.309 1.00 15.00 H new ATOM 0 HA THR A 436 -4.011 -3.497 1.064 1.00 15.00 H new ATOM 0 HB THR A 436 -3.409 -4.401 -1.680 1.00 15.00 H new ATOM 0 HG1 THR A 436 -5.009 -5.982 -0.978 1.00 15.00 H new ATOM 0 HG21 THR A 436 -2.758 -6.650 -0.874 1.00 15.00 H new ATOM 0 HG22 THR A 436 -1.557 -5.414 -0.431 1.00 15.00 H new ATOM 0 HG23 THR A 436 -2.698 -6.025 0.791 1.00 15.00 H new ATOM 124 N GLU A 437 -1.600 -3.594 1.894 1.00 15.00 N ATOM 125 CA GLU A 437 -0.205 -3.554 2.319 1.00 15.00 C ATOM 126 C GLU A 437 0.384 -4.957 2.412 1.00 15.00 C ATOM 127 O GLU A 437 -0.198 -5.859 3.016 1.00 15.00 O ATOM 128 CB GLU A 437 0.002 -2.778 3.632 1.00 15.00 C ATOM 129 CG GLU A 437 -0.457 -3.473 4.903 1.00 15.00 C ATOM 130 CD GLU A 437 -1.941 -3.775 4.941 1.00 15.00 C ATOM 131 OE1 GLU A 437 -2.745 -2.830 5.043 1.00 15.00 O ATOM 132 OE2 GLU A 437 -2.312 -4.963 4.890 1.00 15.00 O ATOM 0 H GLU A 437 -2.273 -3.867 2.610 1.00 15.00 H new ATOM 0 HA GLU A 437 0.334 -3.004 1.548 1.00 15.00 H new ATOM 0 HB2 GLU A 437 1.063 -2.549 3.731 1.00 15.00 H new ATOM 0 HB3 GLU A 437 -0.523 -1.826 3.554 1.00 15.00 H new ATOM 0 HG2 GLU A 437 0.096 -4.406 5.014 1.00 15.00 H new ATOM 0 HG3 GLU A 437 -0.202 -2.848 5.759 1.00 15.00 H new ATOM 139 N TYR A 438 1.543 -5.134 1.798 1.00 15.00 N ATOM 140 CA TYR A 438 2.240 -6.408 1.838 1.00 15.00 C ATOM 141 C TYR A 438 3.634 -6.243 2.406 1.00 15.00 C ATOM 142 O TYR A 438 4.265 -5.200 2.247 1.00 15.00 O ATOM 143 CB TYR A 438 2.370 -7.042 0.452 1.00 15.00 C ATOM 144 CG TYR A 438 1.098 -7.621 -0.124 1.00 15.00 C ATOM 145 CD1 TYR A 438 0.334 -8.530 0.596 1.00 15.00 C ATOM 146 CD2 TYR A 438 0.682 -7.284 -1.405 1.00 15.00 C ATOM 147 CE1 TYR A 438 -0.813 -9.084 0.058 1.00 15.00 C ATOM 148 CE2 TYR A 438 -0.465 -7.829 -1.950 1.00 15.00 C ATOM 149 CZ TYR A 438 -1.208 -8.730 -1.216 1.00 15.00 C ATOM 150 OH TYR A 438 -2.353 -9.275 -1.752 1.00 15.00 O ATOM 0 H TYR A 438 2.022 -4.408 1.264 1.00 15.00 H new ATOM 0 HA TYR A 438 1.641 -7.059 2.474 1.00 15.00 H new ATOM 0 HB2 TYR A 438 2.750 -6.289 -0.238 1.00 15.00 H new ATOM 0 HB3 TYR A 438 3.118 -7.834 0.503 1.00 15.00 H new ATOM 0 HD1 TYR A 438 0.641 -8.809 1.593 1.00 15.00 H new ATOM 0 HD2 TYR A 438 1.265 -6.584 -1.985 1.00 15.00 H new ATOM 0 HE1 TYR A 438 -1.396 -9.789 0.631 1.00 15.00 H new ATOM 0 HE2 TYR A 438 -0.778 -7.551 -2.946 1.00 15.00 H new ATOM 0 HH TYR A 438 -2.491 -8.922 -2.656 1.00 15.00 H new ATOM 160 N LYS A 439 4.111 -7.290 3.046 1.00 15.00 N ATOM 161 CA LYS A 439 5.483 -7.339 3.515 1.00 15.00 C ATOM 162 C LYS A 439 6.181 -8.574 2.998 1.00 15.00 C ATOM 163 O LYS A 439 5.581 -9.643 2.871 1.00 15.00 O ATOM 164 CB LYS A 439 5.585 -7.338 5.043 1.00 15.00 C ATOM 165 CG LYS A 439 5.739 -5.960 5.654 1.00 15.00 C ATOM 166 CD LYS A 439 4.446 -5.171 5.619 1.00 15.00 C ATOM 167 CE LYS A 439 3.493 -5.556 6.749 1.00 15.00 C ATOM 168 NZ LYS A 439 2.957 -6.941 6.620 1.00 15.00 N ATOM 0 H LYS A 439 3.565 -8.126 3.255 1.00 15.00 H new ATOM 0 HA LYS A 439 5.962 -6.438 3.133 1.00 15.00 H new ATOM 0 HB2 LYS A 439 4.693 -7.809 5.456 1.00 15.00 H new ATOM 0 HB3 LYS A 439 6.435 -7.952 5.340 1.00 15.00 H new ATOM 0 HG2 LYS A 439 6.075 -6.058 6.686 1.00 15.00 H new ATOM 0 HG3 LYS A 439 6.513 -5.411 5.117 1.00 15.00 H new ATOM 0 HD2 LYS A 439 4.672 -4.107 5.686 1.00 15.00 H new ATOM 0 HD3 LYS A 439 3.952 -5.332 4.661 1.00 15.00 H new ATOM 0 HE2 LYS A 439 4.013 -5.462 7.702 1.00 15.00 H new ATOM 0 HE3 LYS A 439 2.661 -4.852 6.770 1.00 15.00 H new ATOM 0 HZ1 LYS A 439 2.072 -7.022 7.160 1.00 15.00 H new ATOM 0 HZ2 LYS A 439 2.772 -7.150 5.618 1.00 15.00 H new ATOM 0 HZ3 LYS A 439 3.653 -7.619 6.992 1.00 15.00 H new ATOM 182 N THR A 440 7.455 -8.417 2.737 1.00 15.00 N ATOM 183 CA THR A 440 8.337 -9.536 2.496 1.00 15.00 C ATOM 184 C THR A 440 8.900 -9.955 3.836 1.00 15.00 C ATOM 185 O THR A 440 8.932 -9.143 4.751 1.00 15.00 O ATOM 186 CB THR A 440 9.496 -9.196 1.542 1.00 15.00 C ATOM 187 OG1 THR A 440 10.240 -8.098 2.066 1.00 15.00 O ATOM 188 CG2 THR A 440 8.991 -8.853 0.149 1.00 15.00 C ATOM 0 H THR A 440 7.913 -7.507 2.685 1.00 15.00 H new ATOM 0 HA THR A 440 7.767 -10.332 2.017 1.00 15.00 H new ATOM 0 HB THR A 440 10.135 -10.075 1.461 1.00 15.00 H new ATOM 0 HG1 THR A 440 11.191 -8.220 1.862 1.00 15.00 H new ATOM 0 HG21 THR A 440 9.837 -8.618 -0.497 1.00 15.00 H new ATOM 0 HG22 THR A 440 8.447 -9.704 -0.260 1.00 15.00 H new ATOM 0 HG23 THR A 440 8.327 -7.990 0.205 1.00 15.00 H new ATOM 196 N ALA A 441 9.225 -11.221 3.994 1.00 15.00 N ATOM 197 CA ALA A 441 9.772 -11.733 5.255 1.00 15.00 C ATOM 198 C ALA A 441 10.899 -10.848 5.833 1.00 15.00 C ATOM 199 O ALA A 441 11.137 -10.856 7.042 1.00 15.00 O ATOM 200 CB ALA A 441 10.266 -13.154 5.065 1.00 15.00 C ATOM 0 H ALA A 441 9.123 -11.927 3.265 1.00 15.00 H new ATOM 0 HA ALA A 441 8.960 -11.715 5.982 1.00 15.00 H new ATOM 0 HB1 ALA A 441 10.671 -13.527 6.006 1.00 15.00 H new ATOM 0 HB2 ALA A 441 9.437 -13.788 4.749 1.00 15.00 H new ATOM 0 HB3 ALA A 441 11.045 -13.169 4.303 1.00 15.00 H new ATOM 206 N ASP A 442 11.590 -10.085 4.979 1.00 15.00 N ATOM 207 CA ASP A 442 12.650 -9.180 5.445 1.00 15.00 C ATOM 208 C ASP A 442 12.078 -7.821 5.873 1.00 15.00 C ATOM 209 O ASP A 442 12.806 -6.949 6.353 1.00 15.00 O ATOM 210 CB ASP A 442 13.728 -8.996 4.369 1.00 15.00 C ATOM 211 CG ASP A 442 13.196 -8.386 3.092 1.00 15.00 C ATOM 212 OD1 ASP A 442 12.588 -9.122 2.287 1.00 15.00 O ATOM 213 OD2 ASP A 442 13.390 -7.175 2.876 1.00 15.00 O ATOM 0 H ASP A 442 11.438 -10.074 3.971 1.00 15.00 H new ATOM 0 HA ASP A 442 13.112 -9.640 6.319 1.00 15.00 H new ATOM 0 HB2 ASP A 442 14.522 -8.362 4.764 1.00 15.00 H new ATOM 0 HB3 ASP A 442 14.176 -9.964 4.143 1.00 15.00 H new ATOM 218 N GLY A 443 10.768 -7.667 5.720 1.00 15.00 N ATOM 219 CA GLY A 443 10.057 -6.513 6.243 1.00 15.00 C ATOM 220 C GLY A 443 9.984 -5.371 5.266 1.00 15.00 C ATOM 221 O GLY A 443 9.936 -4.205 5.658 1.00 15.00 O ATOM 0 H GLY A 443 10.174 -8.337 5.232 1.00 15.00 H new ATOM 0 HA2 GLY A 443 9.046 -6.812 6.520 1.00 15.00 H new ATOM 0 HA3 GLY A 443 10.549 -6.173 7.154 1.00 15.00 H new ATOM 225 N LYS A 444 9.965 -5.702 3.986 1.00 15.00 N ATOM 226 CA LYS A 444 9.672 -4.717 2.967 1.00 15.00 C ATOM 227 C LYS A 444 8.206 -4.380 2.986 1.00 15.00 C ATOM 228 O LYS A 444 7.375 -5.198 2.592 1.00 15.00 O ATOM 229 CB LYS A 444 10.046 -5.222 1.582 1.00 15.00 C ATOM 230 CG LYS A 444 11.526 -5.200 1.349 1.00 15.00 C ATOM 231 CD LYS A 444 11.886 -5.469 -0.103 1.00 15.00 C ATOM 232 CE LYS A 444 13.386 -5.630 -0.288 1.00 15.00 C ATOM 233 NZ LYS A 444 13.881 -6.904 0.295 1.00 15.00 N ATOM 0 H LYS A 444 10.148 -6.641 3.632 1.00 15.00 H new ATOM 0 HA LYS A 444 10.265 -3.829 3.185 1.00 15.00 H new ATOM 0 HB2 LYS A 444 9.676 -6.240 1.457 1.00 15.00 H new ATOM 0 HB3 LYS A 444 9.553 -4.608 0.828 1.00 15.00 H new ATOM 0 HG2 LYS A 444 11.924 -4.230 1.646 1.00 15.00 H new ATOM 0 HG3 LYS A 444 12.003 -5.947 1.983 1.00 15.00 H new ATOM 0 HD2 LYS A 444 11.378 -6.372 -0.443 1.00 15.00 H new ATOM 0 HD3 LYS A 444 11.528 -4.648 -0.725 1.00 15.00 H new ATOM 0 HE2 LYS A 444 13.626 -5.599 -1.351 1.00 15.00 H new ATOM 0 HE3 LYS A 444 13.902 -4.792 0.180 1.00 15.00 H new ATOM 0 HZ1 LYS A 444 14.844 -7.093 -0.050 1.00 15.00 H new ATOM 0 HZ2 LYS A 444 13.893 -6.829 1.332 1.00 15.00 H new ATOM 0 HZ3 LYS A 444 13.253 -7.683 0.012 1.00 15.00 H new ATOM 247 N THR A 445 7.872 -3.199 3.464 1.00 15.00 N ATOM 248 CA THR A 445 6.497 -2.790 3.430 1.00 15.00 C ATOM 249 C THR A 445 6.236 -2.011 2.150 1.00 15.00 C ATOM 250 O THR A 445 6.406 -0.792 2.098 1.00 15.00 O ATOM 251 CB THR A 445 6.137 -1.920 4.647 1.00 15.00 C ATOM 252 OG1 THR A 445 6.615 -2.544 5.848 1.00 15.00 O ATOM 253 CG2 THR A 445 4.631 -1.721 4.740 1.00 15.00 C ATOM 0 H THR A 445 8.521 -2.525 3.870 1.00 15.00 H new ATOM 0 HA THR A 445 5.874 -3.684 3.460 1.00 15.00 H new ATOM 0 HB THR A 445 6.611 -0.946 4.527 1.00 15.00 H new ATOM 0 HG1 THR A 445 6.385 -1.986 6.620 1.00 15.00 H new ATOM 0 HG21 THR A 445 4.399 -1.103 5.607 1.00 15.00 H new ATOM 0 HG22 THR A 445 4.273 -1.228 3.836 1.00 15.00 H new ATOM 0 HG23 THR A 445 4.142 -2.690 4.843 1.00 15.00 H new ATOM 261 N TYR A 446 5.864 -2.734 1.114 1.00 15.00 N ATOM 262 CA TYR A 446 5.409 -2.121 -0.122 1.00 15.00 C ATOM 263 C TYR A 446 3.902 -2.257 -0.262 1.00 15.00 C ATOM 264 O TYR A 446 3.315 -3.274 0.116 1.00 15.00 O ATOM 265 CB TYR A 446 6.122 -2.734 -1.329 1.00 15.00 C ATOM 266 CG TYR A 446 5.904 -4.222 -1.515 1.00 15.00 C ATOM 267 CD1 TYR A 446 6.415 -5.146 -0.610 1.00 15.00 C ATOM 268 CD2 TYR A 446 5.204 -4.699 -2.613 1.00 15.00 C ATOM 269 CE1 TYR A 446 6.232 -6.502 -0.793 1.00 15.00 C ATOM 270 CE2 TYR A 446 5.013 -6.051 -2.805 1.00 15.00 C ATOM 271 CZ TYR A 446 5.528 -6.951 -1.894 1.00 15.00 C ATOM 272 OH TYR A 446 5.347 -8.300 -2.094 1.00 15.00 O ATOM 0 H TYR A 446 5.867 -3.754 1.102 1.00 15.00 H new ATOM 0 HA TYR A 446 5.656 -1.060 -0.087 1.00 15.00 H new ATOM 0 HB2 TYR A 446 5.789 -2.218 -2.229 1.00 15.00 H new ATOM 0 HB3 TYR A 446 7.192 -2.548 -1.233 1.00 15.00 H new ATOM 0 HD1 TYR A 446 6.965 -4.797 0.251 1.00 15.00 H new ATOM 0 HD2 TYR A 446 4.801 -3.999 -3.330 1.00 15.00 H new ATOM 0 HE1 TYR A 446 6.636 -7.207 -0.081 1.00 15.00 H new ATOM 0 HE2 TYR A 446 4.463 -6.404 -3.665 1.00 15.00 H new ATOM 0 HH TYR A 446 4.829 -8.443 -2.914 1.00 15.00 H new ATOM 282 N TYR A 447 3.285 -1.237 -0.822 1.00 15.00 N ATOM 283 CA TYR A 447 1.841 -1.200 -0.932 1.00 15.00 C ATOM 284 C TYR A 447 1.380 -1.617 -2.317 1.00 15.00 C ATOM 285 O TYR A 447 1.705 -0.983 -3.325 1.00 15.00 O ATOM 286 CB TYR A 447 1.309 0.189 -0.591 1.00 15.00 C ATOM 287 CG TYR A 447 1.707 0.647 0.790 1.00 15.00 C ATOM 288 CD1 TYR A 447 1.209 0.009 1.919 1.00 15.00 C ATOM 289 CD2 TYR A 447 2.580 1.711 0.966 1.00 15.00 C ATOM 290 CE1 TYR A 447 1.566 0.420 3.187 1.00 15.00 C ATOM 291 CE2 TYR A 447 2.945 2.128 2.229 1.00 15.00 C ATOM 292 CZ TYR A 447 2.437 1.482 3.337 1.00 15.00 C ATOM 293 OH TYR A 447 2.791 1.912 4.593 1.00 15.00 O ATOM 0 H TYR A 447 3.761 -0.422 -1.208 1.00 15.00 H new ATOM 0 HA TYR A 447 1.438 -1.914 -0.214 1.00 15.00 H new ATOM 0 HB2 TYR A 447 1.678 0.904 -1.326 1.00 15.00 H new ATOM 0 HB3 TYR A 447 0.222 0.185 -0.668 1.00 15.00 H new ATOM 0 HD1 TYR A 447 0.531 -0.823 1.802 1.00 15.00 H new ATOM 0 HD2 TYR A 447 2.980 2.220 0.101 1.00 15.00 H new ATOM 0 HE1 TYR A 447 1.168 -0.084 4.055 1.00 15.00 H new ATOM 0 HE2 TYR A 447 3.626 2.957 2.350 1.00 15.00 H new ATOM 0 HH TYR A 447 2.768 1.156 5.216 1.00 15.00 H new ATOM 303 N TYR A 448 0.631 -2.698 -2.341 1.00 15.00 N ATOM 304 CA TYR A 448 0.011 -3.198 -3.548 1.00 15.00 C ATOM 305 C TYR A 448 -1.499 -3.045 -3.415 1.00 15.00 C ATOM 306 O TYR A 448 -2.117 -3.719 -2.624 1.00 15.00 O ATOM 307 CB TYR A 448 0.391 -4.669 -3.758 1.00 15.00 C ATOM 308 CG TYR A 448 -0.041 -5.254 -5.086 1.00 15.00 C ATOM 309 CD1 TYR A 448 -1.310 -5.801 -5.254 1.00 15.00 C ATOM 310 CD2 TYR A 448 0.828 -5.274 -6.169 1.00 15.00 C ATOM 311 CE1 TYR A 448 -1.696 -6.349 -6.462 1.00 15.00 C ATOM 312 CE2 TYR A 448 0.448 -5.817 -7.381 1.00 15.00 C ATOM 313 CZ TYR A 448 -0.812 -6.354 -7.522 1.00 15.00 C ATOM 314 OH TYR A 448 -1.190 -6.901 -8.726 1.00 15.00 O ATOM 0 H TYR A 448 0.433 -3.261 -1.513 1.00 15.00 H new ATOM 0 HA TYR A 448 0.358 -2.633 -4.413 1.00 15.00 H new ATOM 0 HB2 TYR A 448 1.473 -4.766 -3.669 1.00 15.00 H new ATOM 0 HB3 TYR A 448 -0.049 -5.261 -2.956 1.00 15.00 H new ATOM 0 HD1 TYR A 448 -2.004 -5.797 -4.427 1.00 15.00 H new ATOM 0 HD2 TYR A 448 1.819 -4.858 -6.062 1.00 15.00 H new ATOM 0 HE1 TYR A 448 -2.684 -6.771 -6.576 1.00 15.00 H new ATOM 0 HE2 TYR A 448 1.136 -5.820 -8.214 1.00 15.00 H new ATOM 0 HH TYR A 448 -0.452 -6.823 -9.367 1.00 15.00 H new ATOM 324 N ASN A 449 -2.089 -2.130 -4.152 1.00 15.00 N ATOM 325 CA ASN A 449 -3.530 -1.875 -4.024 1.00 15.00 C ATOM 326 C ASN A 449 -4.320 -2.734 -4.958 1.00 15.00 C ATOM 327 O ASN A 449 -3.889 -3.020 -6.044 1.00 15.00 O ATOM 328 CB ASN A 449 -3.781 -0.393 -4.124 1.00 15.00 C ATOM 329 CG ASN A 449 -5.227 0.042 -4.414 1.00 15.00 C ATOM 330 OD1 ASN A 449 -5.993 -0.649 -5.068 1.00 15.00 O ATOM 331 ND2 ASN A 449 -5.583 1.240 -3.994 1.00 15.00 N ATOM 0 H ASN A 449 -1.611 -1.550 -4.842 1.00 15.00 H new ATOM 0 HA ASN A 449 -3.891 -2.173 -3.040 1.00 15.00 H new ATOM 0 HB2 ASN A 449 -3.467 0.070 -3.188 1.00 15.00 H new ATOM 0 HB3 ASN A 449 -3.140 0.009 -4.909 1.00 15.00 H new ATOM 0 HD21 ASN A 449 -6.510 1.603 -4.214 1.00 15.00 H new ATOM 0 HD22 ASN A 449 -4.931 1.804 -3.449 1.00 15.00 H new ATOM 338 N ASN A 450 -5.491 -3.143 -4.497 1.00 15.00 N ATOM 339 CA ASN A 450 -6.203 -4.248 -5.100 1.00 15.00 C ATOM 340 C ASN A 450 -7.432 -3.805 -5.905 1.00 15.00 C ATOM 341 O ASN A 450 -8.153 -4.639 -6.448 1.00 15.00 O ATOM 342 CB ASN A 450 -6.584 -5.244 -4.002 1.00 15.00 C ATOM 343 CG ASN A 450 -7.444 -4.629 -2.890 1.00 15.00 C ATOM 344 OD1 ASN A 450 -8.666 -4.561 -3.035 1.00 15.00 O ATOM 345 ND2 ASN A 450 -6.853 -4.205 -1.755 1.00 15.00 N ATOM 0 H ASN A 450 -5.968 -2.720 -3.701 1.00 15.00 H new ATOM 0 HA ASN A 450 -5.542 -4.725 -5.823 1.00 15.00 H new ATOM 0 HB2 ASN A 450 -7.125 -6.077 -4.450 1.00 15.00 H new ATOM 0 HB3 ASN A 450 -5.675 -5.654 -3.563 1.00 15.00 H new ATOM 0 HD21 ASN A 450 -7.419 -3.820 -0.998 1.00 15.00 H new ATOM 0 HD22 ASN A 450 -5.840 -4.269 -1.653 1.00 15.00 H new ATOM 352 N ARG A 451 -7.665 -2.499 -5.999 1.00 15.00 N ATOM 353 CA ARG A 451 -8.717 -1.978 -6.877 1.00 15.00 C ATOM 354 C ARG A 451 -8.125 -1.623 -8.237 1.00 15.00 C ATOM 355 O ARG A 451 -8.819 -1.598 -9.253 1.00 15.00 O ATOM 356 CB ARG A 451 -9.377 -0.718 -6.296 1.00 15.00 C ATOM 357 CG ARG A 451 -8.428 0.468 -6.241 1.00 15.00 C ATOM 358 CD ARG A 451 -9.134 1.805 -6.105 1.00 15.00 C ATOM 359 NE ARG A 451 -8.182 2.906 -6.266 1.00 15.00 N ATOM 360 CZ ARG A 451 -8.233 4.058 -5.603 1.00 15.00 C ATOM 361 NH1 ARG A 451 -9.250 4.321 -4.794 1.00 15.00 N ATOM 362 NH2 ARG A 451 -7.268 4.954 -5.771 1.00 15.00 N ATOM 0 H ARG A 451 -7.148 -1.786 -5.485 1.00 15.00 H new ATOM 0 HA ARG A 451 -9.473 -2.758 -6.972 1.00 15.00 H new ATOM 0 HB2 ARG A 451 -10.245 -0.456 -6.901 1.00 15.00 H new ATOM 0 HB3 ARG A 451 -9.741 -0.934 -5.292 1.00 15.00 H new ATOM 0 HG2 ARG A 451 -7.747 0.339 -5.400 1.00 15.00 H new ATOM 0 HG3 ARG A 451 -7.820 0.478 -7.145 1.00 15.00 H new ATOM 0 HD2 ARG A 451 -9.922 1.885 -6.854 1.00 15.00 H new ATOM 0 HD3 ARG A 451 -9.615 1.872 -5.129 1.00 15.00 H new ATOM 0 HE ARG A 451 -7.424 2.780 -6.936 1.00 15.00 H new ATOM 0 HH11 ARG A 451 -9.999 3.638 -4.677 1.00 15.00 H new ATOM 0 HH12 ARG A 451 -9.284 5.206 -4.288 1.00 15.00 H new ATOM 0 HH21 ARG A 451 -6.494 4.757 -6.405 1.00 15.00 H new ATOM 0 HH22 ARG A 451 -7.301 5.840 -5.266 1.00 15.00 H new ATOM 376 N THR A 452 -6.833 -1.322 -8.228 1.00 15.00 N ATOM 377 CA THR A 452 -6.151 -0.791 -9.399 1.00 15.00 C ATOM 378 C THR A 452 -4.791 -1.470 -9.584 1.00 15.00 C ATOM 379 O THR A 452 -4.157 -1.340 -10.630 1.00 15.00 O ATOM 380 CB THR A 452 -5.949 0.727 -9.228 1.00 15.00 C ATOM 381 OG1 THR A 452 -7.176 1.344 -8.817 1.00 15.00 O ATOM 382 CG2 THR A 452 -5.467 1.384 -10.503 1.00 15.00 C ATOM 0 H THR A 452 -6.231 -1.439 -7.413 1.00 15.00 H new ATOM 0 HA THR A 452 -6.762 -0.987 -10.280 1.00 15.00 H new ATOM 0 HB THR A 452 -5.184 0.865 -8.464 1.00 15.00 H new ATOM 0 HG1 THR A 452 -7.084 2.319 -8.863 1.00 15.00 H new ATOM 0 HG21 THR A 452 -5.339 2.453 -10.335 1.00 15.00 H new ATOM 0 HG22 THR A 452 -4.514 0.946 -10.800 1.00 15.00 H new ATOM 0 HG23 THR A 452 -6.201 1.226 -11.293 1.00 15.00 H new ATOM 390 N LEU A 453 -4.368 -2.189 -8.545 1.00 15.00 N ATOM 391 CA LEU A 453 -3.101 -2.923 -8.507 1.00 15.00 C ATOM 392 C LEU A 453 -1.896 -2.030 -8.757 1.00 15.00 C ATOM 393 O LEU A 453 -1.422 -1.846 -9.877 1.00 15.00 O ATOM 394 CB LEU A 453 -3.090 -4.229 -9.328 1.00 15.00 C ATOM 395 CG LEU A 453 -3.641 -4.187 -10.757 1.00 15.00 C ATOM 396 CD1 LEU A 453 -2.872 -5.153 -11.643 1.00 15.00 C ATOM 397 CD2 LEU A 453 -5.123 -4.544 -10.770 1.00 15.00 C ATOM 0 H LEU A 453 -4.909 -2.280 -7.685 1.00 15.00 H new ATOM 0 HA LEU A 453 -3.008 -3.268 -7.477 1.00 15.00 H new ATOM 0 HB2 LEU A 453 -2.060 -4.583 -9.378 1.00 15.00 H new ATOM 0 HB3 LEU A 453 -3.658 -4.976 -8.774 1.00 15.00 H new ATOM 0 HG LEU A 453 -3.521 -3.174 -11.142 1.00 15.00 H new ATOM 0 HD11 LEU A 453 -3.272 -5.115 -12.656 1.00 15.00 H new ATOM 0 HD12 LEU A 453 -1.819 -4.873 -11.658 1.00 15.00 H new ATOM 0 HD13 LEU A 453 -2.973 -6.165 -11.251 1.00 15.00 H new ATOM 0 HD21 LEU A 453 -5.497 -4.509 -11.793 1.00 15.00 H new ATOM 0 HD22 LEU A 453 -5.259 -5.548 -10.368 1.00 15.00 H new ATOM 0 HD23 LEU A 453 -5.674 -3.831 -10.158 1.00 15.00 H new ATOM 409 N TYR A 454 -1.454 -1.447 -7.650 1.00 15.00 N ATOM 410 CA TYR A 454 -0.288 -0.565 -7.598 1.00 15.00 C ATOM 411 C TYR A 454 0.848 -1.307 -6.932 1.00 15.00 C ATOM 412 O TYR A 454 0.600 -2.080 -6.016 1.00 15.00 O ATOM 413 CB TYR A 454 -0.574 0.652 -6.708 1.00 15.00 C ATOM 414 CG TYR A 454 -1.823 1.417 -7.013 1.00 15.00 C ATOM 415 CD1 TYR A 454 -2.991 0.932 -6.541 1.00 15.00 C ATOM 416 CD2 TYR A 454 -1.834 2.633 -7.685 1.00 15.00 C ATOM 417 CE1 TYR A 454 -4.169 1.579 -6.699 1.00 15.00 C ATOM 418 CE2 TYR A 454 -3.024 3.327 -7.858 1.00 15.00 C ATOM 419 CZ TYR A 454 -4.199 2.793 -7.356 1.00 15.00 C ATOM 420 OH TYR A 454 -5.391 3.471 -7.502 1.00 15.00 O ATOM 0 H TYR A 454 -1.903 -1.575 -6.743 1.00 15.00 H new ATOM 0 HA TYR A 454 -0.049 -0.254 -8.615 1.00 15.00 H new ATOM 0 HB2 TYR A 454 -0.624 0.315 -5.673 1.00 15.00 H new ATOM 0 HB3 TYR A 454 0.272 1.335 -6.780 1.00 15.00 H new ATOM 0 HD1 TYR A 454 -2.985 -0.012 -6.015 1.00 15.00 H new ATOM 0 HD2 TYR A 454 -0.913 3.040 -8.075 1.00 15.00 H new ATOM 0 HE1 TYR A 454 -5.081 1.148 -6.313 1.00 15.00 H new ATOM 0 HE2 TYR A 454 -3.033 4.273 -8.379 1.00 15.00 H new ATOM 0 HH TYR A 454 -5.234 4.308 -7.987 1.00 15.00 H new ATOM 430 N SER A 455 2.075 -1.053 -7.344 1.00 15.00 N ATOM 431 CA SER A 455 3.219 -1.488 -6.565 1.00 15.00 C ATOM 432 C SER A 455 4.083 -0.291 -6.203 1.00 15.00 C ATOM 433 O SER A 455 4.882 0.185 -7.013 1.00 15.00 O ATOM 434 CB SER A 455 4.038 -2.552 -7.294 1.00 15.00 C ATOM 435 OG SER A 455 4.222 -2.221 -8.662 1.00 15.00 O ATOM 0 H SER A 455 2.305 -0.554 -8.203 1.00 15.00 H new ATOM 0 HA SER A 455 2.847 -1.949 -5.650 1.00 15.00 H new ATOM 0 HB2 SER A 455 5.009 -2.659 -6.811 1.00 15.00 H new ATOM 0 HB3 SER A 455 3.535 -3.516 -7.216 1.00 15.00 H new ATOM 0 HG SER A 455 4.517 -1.290 -8.736 1.00 15.00 H new ATOM 441 N THR A 456 3.880 0.227 -5.006 1.00 15.00 N ATOM 442 CA THR A 456 4.618 1.389 -4.552 1.00 15.00 C ATOM 443 C THR A 456 5.347 1.095 -3.248 1.00 15.00 C ATOM 444 O THR A 456 4.751 0.664 -2.259 1.00 15.00 O ATOM 445 CB THR A 456 3.700 2.626 -4.386 1.00 15.00 C ATOM 446 OG1 THR A 456 4.433 3.719 -3.815 1.00 15.00 O ATOM 447 CG2 THR A 456 2.498 2.312 -3.517 1.00 15.00 C ATOM 0 H THR A 456 3.209 -0.140 -4.331 1.00 15.00 H new ATOM 0 HA THR A 456 5.355 1.621 -5.321 1.00 15.00 H new ATOM 0 HB THR A 456 3.344 2.906 -5.377 1.00 15.00 H new ATOM 0 HG1 THR A 456 4.221 3.792 -2.861 1.00 15.00 H new ATOM 0 HG21 THR A 456 1.876 3.202 -3.422 1.00 15.00 H new ATOM 0 HG22 THR A 456 1.918 1.511 -3.974 1.00 15.00 H new ATOM 0 HG23 THR A 456 2.835 1.998 -2.529 1.00 15.00 H new ATOM 455 N TRP A 457 6.653 1.302 -3.274 1.00 15.00 N ATOM 456 CA TRP A 457 7.482 1.161 -2.083 1.00 15.00 C ATOM 457 C TRP A 457 7.427 2.440 -1.248 1.00 15.00 C ATOM 458 O TRP A 457 8.063 2.544 -0.200 1.00 15.00 O ATOM 459 CB TRP A 457 8.932 0.856 -2.477 1.00 15.00 C ATOM 460 CG TRP A 457 9.062 -0.297 -3.430 1.00 15.00 C ATOM 461 CD1 TRP A 457 9.024 -0.237 -4.792 1.00 15.00 C ATOM 462 CD2 TRP A 457 9.252 -1.677 -3.095 1.00 15.00 C ATOM 463 NE1 TRP A 457 9.166 -1.492 -5.325 1.00 15.00 N ATOM 464 CE2 TRP A 457 9.314 -2.394 -4.306 1.00 15.00 C ATOM 465 CE3 TRP A 457 9.375 -2.376 -1.895 1.00 15.00 C ATOM 466 CZ2 TRP A 457 9.490 -3.775 -4.347 1.00 15.00 C ATOM 467 CZ3 TRP A 457 9.552 -3.745 -1.937 1.00 15.00 C ATOM 468 CH2 TRP A 457 9.608 -4.433 -3.154 1.00 15.00 C ATOM 0 H TRP A 457 7.168 1.570 -4.113 1.00 15.00 H new ATOM 0 HA TRP A 457 7.097 0.333 -1.488 1.00 15.00 H new ATOM 0 HB2 TRP A 457 9.372 1.744 -2.931 1.00 15.00 H new ATOM 0 HB3 TRP A 457 9.507 0.640 -1.577 1.00 15.00 H new ATOM 0 HD1 TRP A 457 8.900 0.668 -5.367 1.00 15.00 H new ATOM 0 HE1 TRP A 457 9.162 -1.717 -6.320 1.00 15.00 H new ATOM 0 HE3 TRP A 457 9.333 -1.856 -0.949 1.00 15.00 H new ATOM 0 HZ2 TRP A 457 9.532 -4.307 -5.286 1.00 15.00 H new ATOM 0 HZ3 TRP A 457 9.649 -4.295 -1.013 1.00 15.00 H new ATOM 0 HH2 TRP A 457 9.747 -5.504 -3.151 1.00 15.00 H new ATOM 479 N GLU A 458 6.671 3.414 -1.732 1.00 15.00 N ATOM 480 CA GLU A 458 6.516 4.685 -1.043 1.00 15.00 C ATOM 481 C GLU A 458 5.107 4.795 -0.462 1.00 15.00 C ATOM 482 O GLU A 458 4.136 4.367 -1.092 1.00 15.00 O ATOM 483 CB GLU A 458 6.780 5.838 -2.014 1.00 15.00 C ATOM 484 CG GLU A 458 6.952 7.181 -1.327 1.00 15.00 C ATOM 485 CD GLU A 458 8.035 7.140 -0.272 1.00 15.00 C ATOM 486 OE1 GLU A 458 9.229 7.168 -0.639 1.00 15.00 O ATOM 487 OE2 GLU A 458 7.698 7.039 0.925 1.00 15.00 O ATOM 0 H GLU A 458 6.151 3.346 -2.607 1.00 15.00 H new ATOM 0 HA GLU A 458 7.237 4.740 -0.227 1.00 15.00 H new ATOM 0 HB2 GLU A 458 7.677 5.617 -2.592 1.00 15.00 H new ATOM 0 HB3 GLU A 458 5.953 5.904 -2.721 1.00 15.00 H new ATOM 0 HG2 GLU A 458 7.197 7.940 -2.070 1.00 15.00 H new ATOM 0 HG3 GLU A 458 6.009 7.477 -0.868 1.00 15.00 H new ATOM 494 N LYS A 459 5.000 5.383 0.724 1.00 15.00 N ATOM 495 CA LYS A 459 3.714 5.527 1.402 1.00 15.00 C ATOM 496 C LYS A 459 2.871 6.614 0.732 1.00 15.00 C ATOM 497 O LYS A 459 3.289 7.767 0.641 1.00 15.00 O ATOM 498 CB LYS A 459 3.936 5.869 2.878 1.00 15.00 C ATOM 499 CG LYS A 459 2.669 5.813 3.719 1.00 15.00 C ATOM 500 CD LYS A 459 2.922 6.273 5.148 1.00 15.00 C ATOM 501 CE LYS A 459 3.991 5.435 5.833 1.00 15.00 C ATOM 502 NZ LYS A 459 3.559 4.030 6.057 1.00 15.00 N ATOM 0 H LYS A 459 5.791 5.770 1.239 1.00 15.00 H new ATOM 0 HA LYS A 459 3.177 4.581 1.332 1.00 15.00 H new ATOM 0 HB2 LYS A 459 4.669 5.178 3.295 1.00 15.00 H new ATOM 0 HB3 LYS A 459 4.364 6.869 2.949 1.00 15.00 H new ATOM 0 HG2 LYS A 459 1.902 6.441 3.265 1.00 15.00 H new ATOM 0 HG3 LYS A 459 2.282 4.794 3.728 1.00 15.00 H new ATOM 0 HD2 LYS A 459 3.228 7.319 5.144 1.00 15.00 H new ATOM 0 HD3 LYS A 459 1.995 6.215 5.718 1.00 15.00 H new ATOM 0 HE2 LYS A 459 4.896 5.441 5.226 1.00 15.00 H new ATOM 0 HE3 LYS A 459 4.246 5.890 6.790 1.00 15.00 H new ATOM 0 HZ1 LYS A 459 4.341 3.490 6.480 1.00 15.00 H new ATOM 0 HZ2 LYS A 459 2.741 4.016 6.700 1.00 15.00 H new ATOM 0 HZ3 LYS A 459 3.292 3.600 5.149 1.00 15.00 H new ATOM 516 N PRO A 460 1.671 6.255 0.256 1.00 15.00 N ATOM 517 CA PRO A 460 0.771 7.192 -0.417 1.00 15.00 C ATOM 518 C PRO A 460 0.033 8.101 0.559 1.00 15.00 C ATOM 519 O PRO A 460 -0.017 7.840 1.765 1.00 15.00 O ATOM 520 CB PRO A 460 -0.200 6.269 -1.144 1.00 15.00 C ATOM 521 CG PRO A 460 -0.260 5.046 -0.302 1.00 15.00 C ATOM 522 CD PRO A 460 1.094 4.902 0.339 1.00 15.00 C ATOM 0 HA PRO A 460 1.305 7.878 -1.075 1.00 15.00 H new ATOM 0 HB2 PRO A 460 -1.183 6.729 -1.245 1.00 15.00 H new ATOM 0 HB3 PRO A 460 0.150 6.040 -2.151 1.00 15.00 H new ATOM 0 HG2 PRO A 460 -1.040 5.134 0.454 1.00 15.00 H new ATOM 0 HG3 PRO A 460 -0.498 4.170 -0.906 1.00 15.00 H new ATOM 0 HD2 PRO A 460 1.013 4.565 1.372 1.00 15.00 H new ATOM 0 HD3 PRO A 460 1.709 4.172 -0.187 1.00 15.00 H new