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 449 ASN : amide:sc= -2.46! C(o=-2.5!,f=-13!) USER MOD Set 1.2: A 450 ASN :FLIP amide:sc=-0.00465 F(o=-3.9,f=-2.5) USER MOD Set 2.1: A 447 TYR OH : rot 130:sc= 1.1 USER MOD Set 2.2: A 459 LYS NZ :NH3+ 169:sc= 1.23 (180deg=0) USER MOD Set 3.1: A 440 THR OG1 : rot 147:sc= 1.03 USER MOD Set 3.2: A 446 TYR OH : rot 150:sc= 0.108 USER MOD Single : A 433 SER OG : rot -23:sc= 0.265 USER MOD Single : A 436 THR OG1 : rot 180:sc= 0 USER MOD Single : A 439 LYS NZ :NH3+ 166:sc= 0.524 (180deg=-0.135) USER MOD Single : A 444 LYS NZ :NH3+ -176:sc= 1.19 (180deg=1.1) 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= -0.81 USER MOD Single : A 455 SER OG : rot 40:sc= 0.281 USER MOD Single : A 456 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 433 -10.953 2.479 4.462 1.00 15.00 N ATOM 2 CA SER A 433 -9.952 3.550 4.639 1.00 15.00 C ATOM 3 C SER A 433 -9.201 3.781 3.336 1.00 15.00 C ATOM 4 O SER A 433 -9.230 2.934 2.440 1.00 15.00 O ATOM 5 CB SER A 433 -8.987 3.164 5.760 1.00 15.00 C ATOM 6 OG SER A 433 -8.529 1.831 5.606 1.00 15.00 O ATOM 0 HA SER A 433 -10.454 4.478 4.912 1.00 15.00 H new ATOM 0 HB2 SER A 433 -8.136 3.846 5.762 1.00 15.00 H new ATOM 0 HB3 SER A 433 -9.484 3.272 6.724 1.00 15.00 H new ATOM 0 HG SER A 433 -9.168 1.326 5.061 1.00 15.00 H new ATOM 12 N GLU A 434 -8.523 4.918 3.235 1.00 15.00 N ATOM 13 CA GLU A 434 -7.836 5.298 2.007 1.00 15.00 C ATOM 14 C GLU A 434 -6.599 4.439 1.775 1.00 15.00 C ATOM 15 O GLU A 434 -6.227 4.157 0.637 1.00 15.00 O ATOM 16 CB GLU A 434 -7.431 6.768 2.070 1.00 15.00 C ATOM 17 CG GLU A 434 -8.596 7.712 2.291 1.00 15.00 C ATOM 18 CD GLU A 434 -8.150 9.063 2.806 1.00 15.00 C ATOM 19 OE1 GLU A 434 -7.980 9.200 4.040 1.00 15.00 O ATOM 20 OE2 GLU A 434 -7.965 9.988 1.993 1.00 15.00 O1- ATOM 0 H GLU A 434 -8.434 5.595 3.992 1.00 15.00 H new ATOM 0 HA GLU A 434 -8.524 5.140 1.176 1.00 15.00 H new ATOM 0 HB2 GLU A 434 -6.708 6.902 2.875 1.00 15.00 H new ATOM 0 HB3 GLU A 434 -6.928 7.037 1.141 1.00 15.00 H new ATOM 0 HG2 GLU A 434 -9.137 7.843 1.354 1.00 15.00 H new ATOM 0 HG3 GLU A 434 -9.292 7.266 3.002 1.00 15.00 H new ATOM 27 N TRP A 435 -5.955 4.039 2.860 1.00 15.00 N ATOM 28 CA TRP A 435 -4.713 3.293 2.765 1.00 15.00 C ATOM 29 C TRP A 435 -4.999 1.798 2.742 1.00 15.00 C ATOM 30 O TRP A 435 -5.289 1.186 3.769 1.00 15.00 O ATOM 31 CB TRP A 435 -3.776 3.672 3.919 1.00 15.00 C ATOM 32 CG TRP A 435 -3.663 5.161 4.086 1.00 15.00 C ATOM 33 CD1 TRP A 435 -4.178 5.913 5.102 1.00 15.00 C ATOM 34 CD2 TRP A 435 -3.036 6.080 3.185 1.00 15.00 C ATOM 35 NE1 TRP A 435 -3.901 7.241 4.892 1.00 15.00 N ATOM 36 CE2 TRP A 435 -3.204 7.371 3.719 1.00 15.00 C ATOM 37 CE3 TRP A 435 -2.345 5.937 1.983 1.00 15.00 C ATOM 38 CZ2 TRP A 435 -2.710 8.510 3.087 1.00 15.00 C ATOM 39 CZ3 TRP A 435 -1.862 7.068 1.351 1.00 15.00 C ATOM 40 CH2 TRP A 435 -2.045 8.340 1.901 1.00 15.00 C ATOM 0 H TRP A 435 -6.271 4.218 3.813 1.00 15.00 H new ATOM 0 HA TRP A 435 -4.211 3.550 1.833 1.00 15.00 H new ATOM 0 HB2 TRP A 435 -4.144 3.230 4.845 1.00 15.00 H new ATOM 0 HB3 TRP A 435 -2.787 3.252 3.736 1.00 15.00 H new ATOM 0 HD1 TRP A 435 -4.724 5.521 5.947 1.00 15.00 H new ATOM 0 HE1 TRP A 435 -4.170 8.007 5.509 1.00 15.00 H new ATOM 0 HE3 TRP A 435 -2.189 4.959 1.552 1.00 15.00 H new ATOM 0 HZ2 TRP A 435 -2.846 9.492 3.516 1.00 15.00 H new ATOM 0 HZ3 TRP A 435 -1.333 6.967 0.415 1.00 15.00 H new ATOM 0 HH2 TRP A 435 -1.656 9.204 1.382 1.00 15.00 H new ATOM 51 N THR A 436 -4.963 1.233 1.544 1.00 15.00 N ATOM 52 CA THR A 436 -5.288 -0.168 1.339 1.00 15.00 C ATOM 53 C THR A 436 -4.053 -1.043 1.461 1.00 15.00 C ATOM 54 O THR A 436 -2.997 -0.716 0.923 1.00 15.00 O ATOM 55 CB THR A 436 -5.917 -0.380 -0.053 1.00 15.00 C ATOM 56 OG1 THR A 436 -7.185 0.286 -0.110 1.00 15.00 O ATOM 57 CG2 THR A 436 -6.087 -1.866 -0.379 1.00 15.00 C ATOM 0 H THR A 436 -4.709 1.731 0.691 1.00 15.00 H new ATOM 0 HA THR A 436 -6.002 -0.452 2.112 1.00 15.00 H new ATOM 0 HB THR A 436 -5.243 0.043 -0.798 1.00 15.00 H new ATOM 0 HG1 THR A 436 -7.585 0.153 -0.995 1.00 15.00 H new ATOM 0 HG21 THR A 436 -6.533 -1.973 -1.368 1.00 15.00 H new ATOM 0 HG22 THR A 436 -5.113 -2.355 -0.366 1.00 15.00 H new ATOM 0 HG23 THR A 436 -6.736 -2.330 0.364 1.00 15.00 H new ATOM 65 N GLU A 437 -4.194 -2.167 2.145 1.00 15.00 N ATOM 66 CA GLU A 437 -3.127 -3.138 2.204 1.00 15.00 C ATOM 67 C GLU A 437 -3.288 -4.111 1.046 1.00 15.00 C ATOM 68 O GLU A 437 -4.318 -4.766 0.898 1.00 15.00 O ATOM 69 CB GLU A 437 -3.103 -3.855 3.570 1.00 15.00 C ATOM 70 CG GLU A 437 -4.448 -4.379 4.068 1.00 15.00 C ATOM 71 CD GLU A 437 -4.793 -5.758 3.537 1.00 15.00 C ATOM 72 OE1 GLU A 437 -3.891 -6.615 3.443 1.00 15.00 O1- ATOM 73 OE2 GLU A 437 -5.972 -5.995 3.208 1.00 15.00 O ATOM 0 H GLU A 437 -5.034 -2.424 2.663 1.00 15.00 H new ATOM 0 HA GLU A 437 -2.164 -2.636 2.107 1.00 15.00 H new ATOM 0 HB2 GLU A 437 -2.408 -4.693 3.507 1.00 15.00 H new ATOM 0 HB3 GLU A 437 -2.705 -3.166 4.314 1.00 15.00 H new ATOM 0 HG2 GLU A 437 -4.436 -4.410 5.157 1.00 15.00 H new ATOM 0 HG3 GLU A 437 -5.232 -3.680 3.777 1.00 15.00 H new ATOM 80 N ARG A 438 -2.290 -4.160 0.186 1.00 15.00 N ATOM 81 CA ARG A 438 -2.377 -4.979 -0.999 1.00 15.00 C ATOM 82 C ARG A 438 -1.657 -6.282 -0.772 1.00 15.00 C ATOM 83 O ARG A 438 -0.439 -6.308 -0.593 1.00 15.00 O ATOM 84 CB ARG A 438 -1.825 -4.249 -2.227 1.00 15.00 C ATOM 85 CG ARG A 438 -2.814 -3.266 -2.835 1.00 15.00 C ATOM 86 CD ARG A 438 -2.293 -2.672 -4.134 1.00 15.00 C ATOM 87 NE ARG A 438 -1.917 -3.705 -5.102 1.00 15.00 N ATOM 88 CZ ARG A 438 -1.637 -3.466 -6.384 1.00 15.00 C ATOM 89 NH1 ARG A 438 -1.738 -2.236 -6.878 1.00 15.00 N1+ ATOM 90 NH2 ARG A 438 -1.270 -4.467 -7.176 1.00 15.00 N ATOM 0 H ARG A 438 -1.416 -3.644 0.287 1.00 15.00 H new ATOM 0 HA ARG A 438 -3.428 -5.188 -1.198 1.00 15.00 H new ATOM 0 HB2 ARG A 438 -0.917 -3.714 -1.946 1.00 15.00 H new ATOM 0 HB3 ARG A 438 -1.542 -4.983 -2.981 1.00 15.00 H new ATOM 0 HG2 ARG A 438 -3.762 -3.772 -3.021 1.00 15.00 H new ATOM 0 HG3 ARG A 438 -3.014 -2.465 -2.124 1.00 15.00 H new ATOM 0 HD2 ARG A 438 -3.057 -2.029 -4.570 1.00 15.00 H new ATOM 0 HD3 ARG A 438 -1.429 -2.042 -3.923 1.00 15.00 H new ATOM 0 HE ARG A 438 -1.866 -4.670 -4.774 1.00 15.00 H new ATOM 0 HH11 ARG A 438 -2.031 -1.467 -6.276 1.00 15.00 H new ATOM 0 HH12 ARG A 438 -1.522 -2.061 -7.859 1.00 15.00 H new ATOM 0 HH21 ARG A 438 -1.203 -5.414 -6.803 1.00 15.00 H new ATOM 0 HH22 ARG A 438 -1.055 -4.289 -8.157 1.00 15.00 H new ATOM 104 N LYS A 439 -2.419 -7.356 -0.765 1.00 15.00 N ATOM 105 CA LYS A 439 -1.868 -8.664 -0.515 1.00 15.00 C ATOM 106 C LYS A 439 -1.442 -9.294 -1.831 1.00 15.00 C ATOM 107 O LYS A 439 -2.234 -9.913 -2.541 1.00 15.00 O ATOM 108 CB LYS A 439 -2.864 -9.565 0.248 1.00 15.00 C ATOM 109 CG LYS A 439 -4.237 -9.721 -0.409 1.00 15.00 C ATOM 110 CD LYS A 439 -5.128 -8.498 -0.216 1.00 15.00 C ATOM 111 CE LYS A 439 -6.041 -8.633 0.996 1.00 15.00 C ATOM 112 NZ LYS A 439 -5.300 -8.652 2.285 1.00 15.00 N1+ ATOM 0 H LYS A 439 -3.425 -7.344 -0.931 1.00 15.00 H new ATOM 0 HA LYS A 439 -0.992 -8.558 0.125 1.00 15.00 H new ATOM 0 HB2 LYS A 439 -2.420 -10.554 0.363 1.00 15.00 H new ATOM 0 HB3 LYS A 439 -3.003 -9.159 1.250 1.00 15.00 H new ATOM 0 HG2 LYS A 439 -4.106 -9.904 -1.475 1.00 15.00 H new ATOM 0 HG3 LYS A 439 -4.736 -10.597 0.006 1.00 15.00 H new ATOM 0 HD2 LYS A 439 -4.504 -7.611 -0.101 1.00 15.00 H new ATOM 0 HD3 LYS A 439 -5.734 -8.348 -1.110 1.00 15.00 H new ATOM 0 HE2 LYS A 439 -6.750 -7.805 1.003 1.00 15.00 H new ATOM 0 HE3 LYS A 439 -6.623 -9.550 0.905 1.00 15.00 H new ATOM 0 HZ1 LYS A 439 -5.966 -8.507 3.070 1.00 15.00 H new ATOM 0 HZ2 LYS A 439 -4.825 -9.570 2.399 1.00 15.00 H new ATOM 0 HZ3 LYS A 439 -4.590 -7.892 2.288 1.00 15.00 H new ATOM 126 N THR A 440 -0.202 -9.044 -2.187 1.00 15.00 N ATOM 127 CA THR A 440 0.381 -9.625 -3.382 1.00 15.00 C ATOM 128 C THR A 440 1.036 -10.964 -3.047 1.00 15.00 C ATOM 129 O THR A 440 1.792 -11.072 -2.077 1.00 15.00 O ATOM 130 CB THR A 440 1.415 -8.663 -4.005 1.00 15.00 C ATOM 131 OG1 THR A 440 0.806 -7.385 -4.237 1.00 15.00 O ATOM 132 CG2 THR A 440 1.958 -9.209 -5.316 1.00 15.00 C ATOM 0 H THR A 440 0.429 -8.438 -1.663 1.00 15.00 H new ATOM 0 HA THR A 440 -0.413 -9.793 -4.110 1.00 15.00 H new ATOM 0 HB THR A 440 2.245 -8.560 -3.306 1.00 15.00 H new ATOM 0 HG1 THR A 440 1.471 -6.677 -4.108 1.00 15.00 H new ATOM 0 HG21 THR A 440 2.684 -8.508 -5.729 1.00 15.00 H new ATOM 0 HG22 THR A 440 2.442 -10.169 -5.138 1.00 15.00 H new ATOM 0 HG23 THR A 440 1.138 -9.341 -6.022 1.00 15.00 H new ATOM 140 N ALA A 441 0.742 -11.979 -3.861 1.00 15.00 N ATOM 141 CA ALA A 441 1.208 -13.348 -3.621 1.00 15.00 C ATOM 142 C ALA A 441 2.721 -13.483 -3.787 1.00 15.00 C ATOM 143 O ALA A 441 3.281 -14.560 -3.585 1.00 15.00 O ATOM 144 CB ALA A 441 0.491 -14.313 -4.550 1.00 15.00 C ATOM 0 H ALA A 441 0.176 -11.877 -4.703 1.00 15.00 H new ATOM 0 HA ALA A 441 0.973 -13.594 -2.586 1.00 15.00 H new ATOM 0 HB1 ALA A 441 0.844 -15.327 -4.364 1.00 15.00 H new ATOM 0 HB2 ALA A 441 -0.583 -14.263 -4.368 1.00 15.00 H new ATOM 0 HB3 ALA A 441 0.696 -14.042 -5.585 1.00 15.00 H new ATOM 150 N ASP A 442 3.373 -12.387 -4.139 1.00 15.00 N ATOM 151 CA ASP A 442 4.826 -12.364 -4.287 1.00 15.00 C ATOM 152 C ASP A 442 5.500 -12.282 -2.914 1.00 15.00 C ATOM 153 O ASP A 442 6.723 -12.315 -2.797 1.00 15.00 O ATOM 154 CB ASP A 442 5.245 -11.181 -5.168 1.00 15.00 C ATOM 155 CG ASP A 442 6.735 -11.139 -5.436 1.00 15.00 C ATOM 156 OD1 ASP A 442 7.240 -12.018 -6.164 1.00 15.00 O ATOM 157 OD2 ASP A 442 7.403 -10.208 -4.936 1.00 15.00 O1- ATOM 0 H ASP A 442 2.919 -11.494 -4.330 1.00 15.00 H new ATOM 0 HA ASP A 442 5.147 -13.287 -4.770 1.00 15.00 H new ATOM 0 HB2 ASP A 442 4.712 -11.236 -6.117 1.00 15.00 H new ATOM 0 HB3 ASP A 442 4.942 -10.251 -4.686 1.00 15.00 H new ATOM 162 N GLY A 443 4.680 -12.193 -1.874 1.00 15.00 N ATOM 163 CA GLY A 443 5.198 -12.139 -0.521 1.00 15.00 C ATOM 164 C GLY A 443 5.459 -10.724 -0.055 1.00 15.00 C ATOM 165 O GLY A 443 6.448 -10.457 0.628 1.00 15.00 O ATOM 0 H GLY A 443 3.663 -12.157 -1.944 1.00 15.00 H new ATOM 0 HA2 GLY A 443 4.488 -12.615 0.155 1.00 15.00 H new ATOM 0 HA3 GLY A 443 6.124 -12.712 -0.467 1.00 15.00 H new ATOM 169 N LYS A 444 4.574 -9.811 -0.427 1.00 15.00 N ATOM 170 CA LYS A 444 4.687 -8.427 -0.004 1.00 15.00 C ATOM 171 C LYS A 444 3.317 -7.770 0.105 1.00 15.00 C ATOM 172 O LYS A 444 2.555 -7.724 -0.861 1.00 15.00 O ATOM 173 CB LYS A 444 5.587 -7.624 -0.953 1.00 15.00 C ATOM 174 CG LYS A 444 5.308 -7.841 -2.434 1.00 15.00 C ATOM 175 CD LYS A 444 5.810 -6.663 -3.254 1.00 15.00 C ATOM 176 CE LYS A 444 5.805 -6.946 -4.746 1.00 15.00 C ATOM 177 NZ LYS A 444 7.044 -7.644 -5.183 1.00 15.00 N1+ ATOM 0 H LYS A 444 3.769 -10.006 -1.022 1.00 15.00 H new ATOM 0 HA LYS A 444 5.148 -8.428 0.984 1.00 15.00 H new ATOM 0 HB2 LYS A 444 5.474 -6.564 -0.728 1.00 15.00 H new ATOM 0 HB3 LYS A 444 6.626 -7.883 -0.752 1.00 15.00 H new ATOM 0 HG2 LYS A 444 5.793 -8.757 -2.770 1.00 15.00 H new ATOM 0 HG3 LYS A 444 4.237 -7.971 -2.592 1.00 15.00 H new ATOM 0 HD2 LYS A 444 5.187 -5.792 -3.051 1.00 15.00 H new ATOM 0 HD3 LYS A 444 6.823 -6.411 -2.939 1.00 15.00 H new ATOM 0 HE2 LYS A 444 4.937 -7.556 -4.997 1.00 15.00 H new ATOM 0 HE3 LYS A 444 5.704 -6.009 -5.293 1.00 15.00 H new ATOM 0 HZ1 LYS A 444 7.032 -7.758 -6.217 1.00 15.00 H new ATOM 0 HZ2 LYS A 444 7.875 -7.083 -4.906 1.00 15.00 H new ATOM 0 HZ3 LYS A 444 7.093 -8.580 -4.732 1.00 15.00 H new ATOM 191 N THR A 445 3.011 -7.277 1.296 1.00 15.00 N ATOM 192 CA THR A 445 1.802 -6.505 1.523 1.00 15.00 C ATOM 193 C THR A 445 2.176 -5.032 1.684 1.00 15.00 C ATOM 194 O THR A 445 3.082 -4.707 2.455 1.00 15.00 O ATOM 195 CB THR A 445 1.062 -6.988 2.784 1.00 15.00 C ATOM 196 OG1 THR A 445 1.017 -8.423 2.805 1.00 15.00 O ATOM 197 CG2 THR A 445 -0.353 -6.438 2.824 1.00 15.00 C ATOM 0 H THR A 445 3.591 -7.401 2.126 1.00 15.00 H new ATOM 0 HA THR A 445 1.138 -6.637 0.669 1.00 15.00 H new ATOM 0 HB THR A 445 1.604 -6.625 3.657 1.00 15.00 H new ATOM 0 HG1 THR A 445 0.547 -8.724 3.610 1.00 15.00 H new ATOM 0 HG21 THR A 445 -0.856 -6.793 3.724 1.00 15.00 H new ATOM 0 HG22 THR A 445 -0.320 -5.349 2.833 1.00 15.00 H new ATOM 0 HG23 THR A 445 -0.900 -6.777 1.945 1.00 15.00 H new ATOM 205 N TYR A 446 1.492 -4.143 0.974 1.00 15.00 N ATOM 206 CA TYR A 446 1.898 -2.745 0.938 1.00 15.00 C ATOM 207 C TYR A 446 0.691 -1.836 0.842 1.00 15.00 C ATOM 208 O TYR A 446 -0.312 -2.194 0.231 1.00 15.00 O ATOM 209 CB TYR A 446 2.855 -2.496 -0.235 1.00 15.00 C ATOM 210 CG TYR A 446 2.415 -3.111 -1.549 1.00 15.00 C ATOM 211 CD1 TYR A 446 1.518 -2.457 -2.386 1.00 15.00 C ATOM 212 CD2 TYR A 446 2.916 -4.339 -1.960 1.00 15.00 C ATOM 213 CE1 TYR A 446 1.133 -3.011 -3.588 1.00 15.00 C ATOM 214 CE2 TYR A 446 2.533 -4.900 -3.160 1.00 15.00 C ATOM 215 CZ TYR A 446 1.642 -4.232 -3.973 1.00 15.00 C ATOM 216 OH TYR A 446 1.258 -4.788 -5.169 1.00 15.00 O ATOM 0 H TYR A 446 0.663 -4.362 0.422 1.00 15.00 H new ATOM 0 HA TYR A 446 2.421 -2.517 1.867 1.00 15.00 H new ATOM 0 HB2 TYR A 446 2.969 -1.421 -0.372 1.00 15.00 H new ATOM 0 HB3 TYR A 446 3.838 -2.890 0.025 1.00 15.00 H new ATOM 0 HD1 TYR A 446 1.116 -1.499 -2.090 1.00 15.00 H new ATOM 0 HD2 TYR A 446 3.618 -4.864 -1.329 1.00 15.00 H new ATOM 0 HE1 TYR A 446 0.435 -2.490 -4.226 1.00 15.00 H new ATOM 0 HE2 TYR A 446 2.929 -5.858 -3.462 1.00 15.00 H new ATOM 0 HH TYR A 446 1.986 -5.341 -5.522 1.00 15.00 H new ATOM 226 N TYR A 447 0.800 -0.656 1.425 1.00 15.00 N ATOM 227 CA TYR A 447 -0.325 0.260 1.493 1.00 15.00 C ATOM 228 C TYR A 447 -0.352 1.176 0.280 1.00 15.00 C ATOM 229 O TYR A 447 0.426 2.118 0.179 1.00 15.00 O ATOM 230 CB TYR A 447 -0.274 1.066 2.793 1.00 15.00 C ATOM 231 CG TYR A 447 -0.134 0.194 4.021 1.00 15.00 C ATOM 232 CD1 TYR A 447 -0.998 -0.870 4.239 1.00 15.00 C ATOM 233 CD2 TYR A 447 0.868 0.428 4.956 1.00 15.00 C ATOM 234 CE1 TYR A 447 -0.869 -1.678 5.351 1.00 15.00 C ATOM 235 CE2 TYR A 447 1.002 -0.376 6.073 1.00 15.00 C ATOM 236 CZ TYR A 447 0.131 -1.426 6.265 1.00 15.00 C ATOM 237 OH TYR A 447 0.260 -2.232 7.372 1.00 15.00 O ATOM 0 H TYR A 447 1.656 -0.309 1.858 1.00 15.00 H new ATOM 0 HA TYR A 447 -1.247 -0.322 1.488 1.00 15.00 H new ATOM 0 HB2 TYR A 447 0.564 1.762 2.750 1.00 15.00 H new ATOM 0 HB3 TYR A 447 -1.181 1.664 2.880 1.00 15.00 H new ATOM 0 HD1 TYR A 447 -1.785 -1.069 3.527 1.00 15.00 H new ATOM 0 HD2 TYR A 447 1.552 1.250 4.808 1.00 15.00 H new ATOM 0 HE1 TYR A 447 -1.548 -2.503 5.504 1.00 15.00 H new ATOM 0 HE2 TYR A 447 1.785 -0.182 6.791 1.00 15.00 H new ATOM 0 HH TYR A 447 1.191 -2.526 7.456 1.00 15.00 H new ATOM 247 N TYR A 448 -1.224 0.866 -0.660 1.00 15.00 N ATOM 248 CA TYR A 448 -1.342 1.646 -1.879 1.00 15.00 C ATOM 249 C TYR A 448 -2.615 2.487 -1.833 1.00 15.00 C ATOM 250 O TYR A 448 -3.690 1.980 -1.511 1.00 15.00 O ATOM 251 CB TYR A 448 -1.364 0.711 -3.093 1.00 15.00 C ATOM 252 CG TYR A 448 -1.112 1.405 -4.414 1.00 15.00 C ATOM 253 CD1 TYR A 448 -2.093 2.186 -5.013 1.00 15.00 C ATOM 254 CD2 TYR A 448 0.107 1.271 -5.066 1.00 15.00 C ATOM 255 CE1 TYR A 448 -1.866 2.814 -6.219 1.00 15.00 C ATOM 256 CE2 TYR A 448 0.343 1.899 -6.276 1.00 15.00 C ATOM 257 CZ TYR A 448 -0.650 2.669 -6.847 1.00 15.00 C ATOM 258 OH TYR A 448 -0.424 3.294 -8.052 1.00 15.00 O ATOM 0 H TYR A 448 -1.865 0.075 -0.603 1.00 15.00 H new ATOM 0 HA TYR A 448 -0.484 2.313 -1.966 1.00 15.00 H new ATOM 0 HB2 TYR A 448 -0.612 -0.065 -2.954 1.00 15.00 H new ATOM 0 HB3 TYR A 448 -2.332 0.212 -3.136 1.00 15.00 H new ATOM 0 HD1 TYR A 448 -3.050 2.303 -4.525 1.00 15.00 H new ATOM 0 HD2 TYR A 448 0.884 0.667 -4.621 1.00 15.00 H new ATOM 0 HE1 TYR A 448 -2.640 3.418 -6.670 1.00 15.00 H new ATOM 0 HE2 TYR A 448 1.297 1.788 -6.770 1.00 15.00 H new ATOM 0 HH TYR A 448 0.484 3.091 -8.361 1.00 15.00 H new ATOM 268 N ASN A 449 -2.491 3.767 -2.151 1.00 15.00 N ATOM 269 CA ASN A 449 -3.645 4.656 -2.170 1.00 15.00 C ATOM 270 C ASN A 449 -3.786 5.316 -3.534 1.00 15.00 C ATOM 271 O ASN A 449 -2.837 5.912 -4.049 1.00 15.00 O ATOM 272 CB ASN A 449 -3.505 5.735 -1.099 1.00 15.00 C ATOM 273 CG ASN A 449 -4.783 6.532 -0.890 1.00 15.00 C ATOM 274 OD1 ASN A 449 -5.643 6.600 -1.765 1.00 15.00 O ATOM 275 ND2 ASN A 449 -4.902 7.166 0.263 1.00 15.00 N ATOM 0 H ASN A 449 -1.608 4.213 -2.398 1.00 15.00 H new ATOM 0 HA ASN A 449 -4.534 4.060 -1.966 1.00 15.00 H new ATOM 0 HB2 ASN A 449 -3.215 5.269 -0.157 1.00 15.00 H new ATOM 0 HB3 ASN A 449 -2.701 6.415 -1.379 1.00 15.00 H new ATOM 0 HD21 ASN A 449 -5.728 7.735 0.449 1.00 15.00 H new ATOM 0 HD22 ASN A 449 -4.168 7.087 0.967 1.00 15.00 H new ATOM 282 N ASN A 450 -4.990 5.241 -4.089 1.00 15.00 N ATOM 283 CA ASN A 450 -5.290 5.851 -5.384 1.00 15.00 C ATOM 284 C ASN A 450 -5.305 7.382 -5.304 1.00 15.00 C ATOM 285 O ASN A 450 -5.428 8.055 -6.327 1.00 15.00 O ATOM 286 CB ASN A 450 -6.633 5.338 -5.931 1.00 15.00 C ATOM 287 CG ASN A 450 -7.870 5.882 -5.208 1.00 15.00 C ATOM 288 OD1 ASN A 450 -7.771 6.141 -3.908 1.00 15.00 O flip ATOM 289 ND2 ASN A 450 -8.922 6.049 -5.824 1.00 15.00 N flip ATOM 0 H ASN A 450 -5.781 4.761 -3.661 1.00 15.00 H new ATOM 0 HA ASN A 450 -4.493 5.559 -6.068 1.00 15.00 H new ATOM 0 HB2 ASN A 450 -6.703 5.598 -6.987 1.00 15.00 H new ATOM 0 HB3 ASN A 450 -6.643 4.250 -5.870 1.00 15.00 H new ATOM 0 HD21 ASN A 450 -8.967 5.841 -6.822 1.00 15.00 H new ATOM 0 HD22 ASN A 450 -9.749 6.395 -5.337 1.00 15.00 H new ATOM 296 N ARG A 451 -5.185 7.921 -4.087 1.00 15.00 N ATOM 297 CA ARG A 451 -5.164 9.366 -3.870 1.00 15.00 C ATOM 298 C ARG A 451 -4.047 10.018 -4.683 1.00 15.00 C ATOM 299 O ARG A 451 -4.285 10.933 -5.469 1.00 15.00 O ATOM 300 CB ARG A 451 -4.995 9.671 -2.372 1.00 15.00 C ATOM 301 CG ARG A 451 -5.336 11.104 -1.962 1.00 15.00 C ATOM 302 CD ARG A 451 -4.286 12.094 -2.431 1.00 15.00 C ATOM 303 NE ARG A 451 -4.530 13.450 -1.950 1.00 15.00 N ATOM 304 CZ ARG A 451 -3.554 14.292 -1.625 1.00 15.00 C ATOM 305 NH1 ARG A 451 -2.286 13.904 -1.720 1.00 15.00 N1+ ATOM 306 NH2 ARG A 451 -3.838 15.521 -1.214 1.00 15.00 N ATOM 0 H ARG A 451 -5.100 7.371 -3.232 1.00 15.00 H new ATOM 0 HA ARG A 451 -6.113 9.783 -4.207 1.00 15.00 H new ATOM 0 HB2 ARG A 451 -5.625 8.987 -1.804 1.00 15.00 H new ATOM 0 HB3 ARG A 451 -3.963 9.464 -2.089 1.00 15.00 H new ATOM 0 HG2 ARG A 451 -6.305 11.379 -2.378 1.00 15.00 H new ATOM 0 HG3 ARG A 451 -5.427 11.159 -0.877 1.00 15.00 H new ATOM 0 HD2 ARG A 451 -3.305 11.764 -2.090 1.00 15.00 H new ATOM 0 HD3 ARG A 451 -4.260 12.099 -3.521 1.00 15.00 H new ATOM 0 HE ARG A 451 -5.495 13.767 -1.859 1.00 15.00 H new ATOM 0 HH11 ARG A 451 -2.064 12.962 -2.042 1.00 15.00 H new ATOM 0 HH12 ARG A 451 -1.535 14.548 -1.471 1.00 15.00 H new ATOM 0 HH21 ARG A 451 -4.809 15.824 -1.146 1.00 15.00 H new ATOM 0 HH22 ARG A 451 -3.085 16.163 -0.966 1.00 15.00 H new ATOM 320 N THR A 452 -2.830 9.546 -4.484 1.00 15.00 N ATOM 321 CA THR A 452 -1.670 10.112 -5.154 1.00 15.00 C ATOM 322 C THR A 452 -0.974 9.052 -6.005 1.00 15.00 C ATOM 323 O THR A 452 0.041 9.331 -6.646 1.00 15.00 O ATOM 324 CB THR A 452 -0.659 10.674 -4.132 1.00 15.00 C ATOM 325 OG1 THR A 452 -1.350 11.217 -2.997 1.00 15.00 O ATOM 326 CG2 THR A 452 0.205 11.760 -4.761 1.00 15.00 C ATOM 0 H THR A 452 -2.617 8.768 -3.860 1.00 15.00 H new ATOM 0 HA THR A 452 -2.023 10.923 -5.792 1.00 15.00 H new ATOM 0 HB THR A 452 -0.017 9.854 -3.811 1.00 15.00 H new ATOM 0 HG1 THR A 452 -0.699 11.569 -2.355 1.00 15.00 H new ATOM 0 HG21 THR A 452 0.909 12.140 -4.020 1.00 15.00 H new ATOM 0 HG22 THR A 452 0.755 11.344 -5.605 1.00 15.00 H new ATOM 0 HG23 THR A 452 -0.430 12.575 -5.109 1.00 15.00 H new ATOM 334 N ALA A 453 -1.532 7.836 -5.994 1.00 15.00 N ATOM 335 CA ALA A 453 -0.844 6.655 -6.519 1.00 15.00 C ATOM 336 C ALA A 453 0.385 6.405 -5.660 1.00 15.00 C ATOM 337 O ALA A 453 1.477 6.100 -6.147 1.00 15.00 O ATOM 338 CB ALA A 453 -0.474 6.823 -7.992 1.00 15.00 C ATOM 0 H ALA A 453 -2.463 7.646 -5.625 1.00 15.00 H new ATOM 0 HA ALA A 453 -1.510 5.793 -6.473 1.00 15.00 H new ATOM 0 HB1 ALA A 453 0.035 5.926 -8.344 1.00 15.00 H new ATOM 0 HB2 ALA A 453 -1.379 6.981 -8.579 1.00 15.00 H new ATOM 0 HB3 ALA A 453 0.187 7.683 -8.105 1.00 15.00 H new ATOM 344 N GLU A 454 0.172 6.536 -4.359 1.00 15.00 N ATOM 345 CA GLU A 454 1.245 6.495 -3.387 1.00 15.00 C ATOM 346 C GLU A 454 1.471 5.068 -2.918 1.00 15.00 C ATOM 347 O GLU A 454 0.540 4.406 -2.454 1.00 15.00 O ATOM 348 CB GLU A 454 0.892 7.381 -2.188 1.00 15.00 C ATOM 349 CG GLU A 454 2.090 7.771 -1.339 1.00 15.00 C ATOM 350 CD GLU A 454 2.905 8.882 -1.966 1.00 15.00 C ATOM 351 OE1 GLU A 454 3.503 8.660 -3.041 1.00 15.00 O1- ATOM 352 OE2 GLU A 454 2.936 9.993 -1.387 1.00 15.00 O ATOM 0 H GLU A 454 -0.753 6.674 -3.951 1.00 15.00 H new ATOM 0 HA GLU A 454 2.158 6.865 -3.854 1.00 15.00 H new ATOM 0 HB2 GLU A 454 0.404 8.287 -2.549 1.00 15.00 H new ATOM 0 HB3 GLU A 454 0.170 6.858 -1.562 1.00 15.00 H new ATOM 0 HG2 GLU A 454 1.746 8.088 -0.354 1.00 15.00 H new ATOM 0 HG3 GLU A 454 2.725 6.898 -1.189 1.00 15.00 H new ATOM 359 N SER A 455 2.695 4.591 -3.058 1.00 15.00 N ATOM 360 CA SER A 455 3.053 3.287 -2.545 1.00 15.00 C ATOM 361 C SER A 455 3.743 3.427 -1.192 1.00 15.00 C ATOM 362 O SER A 455 4.905 3.830 -1.106 1.00 15.00 O ATOM 363 CB SER A 455 3.940 2.541 -3.541 1.00 15.00 C ATOM 364 OG SER A 455 5.059 3.325 -3.923 1.00 15.00 O ATOM 0 H SER A 455 3.455 5.089 -3.522 1.00 15.00 H new ATOM 0 HA SER A 455 2.144 2.702 -2.407 1.00 15.00 H new ATOM 0 HB2 SER A 455 4.283 1.606 -3.097 1.00 15.00 H new ATOM 0 HB3 SER A 455 3.358 2.279 -4.425 1.00 15.00 H new ATOM 0 HG SER A 455 5.402 3.808 -3.142 1.00 15.00 H new ATOM 370 N THR A 456 2.998 3.147 -0.142 1.00 15.00 N ATOM 371 CA THR A 456 3.511 3.223 1.209 1.00 15.00 C ATOM 372 C THR A 456 4.079 1.870 1.633 1.00 15.00 C ATOM 373 O THR A 456 3.340 0.899 1.823 1.00 15.00 O ATOM 374 CB THR A 456 2.402 3.668 2.185 1.00 15.00 C ATOM 375 OG1 THR A 456 1.805 4.883 1.712 1.00 15.00 O ATOM 376 CG2 THR A 456 2.952 3.890 3.584 1.00 15.00 C ATOM 0 H THR A 456 2.021 2.861 -0.202 1.00 15.00 H new ATOM 0 HA THR A 456 4.310 3.964 1.236 1.00 15.00 H new ATOM 0 HB THR A 456 1.655 2.876 2.232 1.00 15.00 H new ATOM 0 HG1 THR A 456 1.100 5.164 2.332 1.00 15.00 H new ATOM 0 HG21 THR A 456 2.145 4.203 4.247 1.00 15.00 H new ATOM 0 HG22 THR A 456 3.388 2.962 3.955 1.00 15.00 H new ATOM 0 HG23 THR A 456 3.718 4.665 3.555 1.00 15.00 H new ATOM 384 N TRP A 457 5.397 1.811 1.744 1.00 15.00 N ATOM 385 CA TRP A 457 6.080 0.589 2.137 1.00 15.00 C ATOM 386 C TRP A 457 6.529 0.689 3.587 1.00 15.00 C ATOM 387 O TRP A 457 6.977 -0.290 4.186 1.00 15.00 O ATOM 388 CB TRP A 457 7.280 0.326 1.223 1.00 15.00 C ATOM 389 CG TRP A 457 6.889 0.062 -0.200 1.00 15.00 C ATOM 390 CD1 TRP A 457 6.667 0.989 -1.178 1.00 15.00 C ATOM 391 CD2 TRP A 457 6.671 -1.219 -0.803 1.00 15.00 C ATOM 392 NE1 TRP A 457 6.324 0.363 -2.351 1.00 15.00 N ATOM 393 CE2 TRP A 457 6.318 -0.992 -2.146 1.00 15.00 C ATOM 394 CE3 TRP A 457 6.741 -2.535 -0.337 1.00 15.00 C ATOM 395 CZ2 TRP A 457 6.036 -2.030 -3.026 1.00 15.00 C ATOM 396 CZ3 TRP A 457 6.460 -3.567 -1.215 1.00 15.00 C ATOM 397 CH2 TRP A 457 6.110 -3.307 -2.546 1.00 15.00 C ATOM 0 H TRP A 457 6.018 2.600 1.566 1.00 15.00 H new ATOM 0 HA TRP A 457 5.387 -0.247 2.039 1.00 15.00 H new ATOM 0 HB2 TRP A 457 7.949 1.186 1.256 1.00 15.00 H new ATOM 0 HB3 TRP A 457 7.839 -0.528 1.604 1.00 15.00 H new ATOM 0 HD1 TRP A 457 6.749 2.058 -1.048 1.00 15.00 H new ATOM 0 HE1 TRP A 457 6.109 0.830 -3.232 1.00 15.00 H new ATOM 0 HE3 TRP A 457 7.009 -2.742 0.688 1.00 15.00 H new ATOM 0 HZ2 TRP A 457 5.768 -1.834 -4.054 1.00 15.00 H new ATOM 0 HZ3 TRP A 457 6.511 -4.589 -0.869 1.00 15.00 H new ATOM 0 HH2 TRP A 457 5.894 -4.133 -3.207 1.00 15.00 H new ATOM 408 N GLU A 458 6.422 1.887 4.133 1.00 15.00 N ATOM 409 CA GLU A 458 6.694 2.121 5.538 1.00 15.00 C ATOM 410 C GLU A 458 5.419 1.913 6.345 1.00 15.00 C ATOM 411 O GLU A 458 4.318 2.139 5.844 1.00 15.00 O ATOM 412 CB GLU A 458 7.238 3.540 5.763 1.00 15.00 C ATOM 413 CG GLU A 458 6.353 4.654 5.212 1.00 15.00 C ATOM 414 CD GLU A 458 6.627 4.965 3.754 1.00 15.00 C ATOM 415 OE1 GLU A 458 6.157 4.217 2.872 1.00 15.00 O1- ATOM 416 OE2 GLU A 458 7.322 5.962 3.482 1.00 15.00 O ATOM 0 H GLU A 458 6.145 2.722 3.616 1.00 15.00 H new ATOM 0 HA GLU A 458 7.453 1.413 5.869 1.00 15.00 H new ATOM 0 HB2 GLU A 458 7.374 3.697 6.833 1.00 15.00 H new ATOM 0 HB3 GLU A 458 8.223 3.615 5.302 1.00 15.00 H new ATOM 0 HG2 GLU A 458 5.307 4.369 5.326 1.00 15.00 H new ATOM 0 HG3 GLU A 458 6.504 5.556 5.804 1.00 15.00 H new ATOM 423 N LYS A 459 5.567 1.486 7.587 1.00 15.00 N ATOM 424 CA LYS A 459 4.420 1.238 8.442 1.00 15.00 C ATOM 425 C LYS A 459 3.995 2.519 9.160 1.00 15.00 C ATOM 426 O LYS A 459 4.751 3.062 9.967 1.00 15.00 O ATOM 427 CB LYS A 459 4.751 0.136 9.461 1.00 15.00 C ATOM 428 CG LYS A 459 3.611 -0.192 10.413 1.00 15.00 C ATOM 429 CD LYS A 459 2.347 -0.578 9.661 1.00 15.00 C ATOM 430 CE LYS A 459 1.228 -0.963 10.611 1.00 15.00 C ATOM 431 NZ LYS A 459 -0.047 -1.200 9.889 1.00 15.00 N1+ ATOM 0 H LYS A 459 6.470 1.304 8.025 1.00 15.00 H new ATOM 0 HA LYS A 459 3.589 0.905 7.821 1.00 15.00 H new ATOM 0 HB2 LYS A 459 5.032 -0.769 8.923 1.00 15.00 H new ATOM 0 HB3 LYS A 459 5.619 0.444 10.043 1.00 15.00 H new ATOM 0 HG2 LYS A 459 3.908 -1.010 11.070 1.00 15.00 H new ATOM 0 HG3 LYS A 459 3.408 0.670 11.049 1.00 15.00 H new ATOM 0 HD2 LYS A 459 2.025 0.256 9.037 1.00 15.00 H new ATOM 0 HD3 LYS A 459 2.561 -1.412 8.993 1.00 15.00 H new ATOM 0 HE2 LYS A 459 1.509 -1.863 11.159 1.00 15.00 H new ATOM 0 HE3 LYS A 459 1.088 -0.172 11.348 1.00 15.00 H new ATOM 0 HZ1 LYS A 459 -0.735 -1.638 10.534 1.00 15.00 H new ATOM 0 HZ2 LYS A 459 -0.424 -0.294 9.543 1.00 15.00 H new ATOM 0 HZ3 LYS A 459 0.123 -1.834 9.083 1.00 15.00 H new ATOM 445 N PRO A 460 2.798 3.040 8.845 1.00 15.00 N ATOM 446 CA PRO A 460 2.223 4.175 9.544 1.00 15.00 C ATOM 447 C PRO A 460 1.389 3.724 10.742 1.00 15.00 C ATOM 448 O PRO A 460 1.920 3.730 11.871 1.00 15.00 O ATOM 449 CB PRO A 460 1.350 4.834 8.471 1.00 15.00 C ATOM 450 CG PRO A 460 0.990 3.744 7.508 1.00 15.00 C ATOM 451 CD PRO A 460 1.915 2.575 7.767 1.00 15.00 C ATOM 0 HA PRO A 460 2.973 4.849 9.958 1.00 15.00 H new ATOM 0 HB2 PRO A 460 0.457 5.276 8.912 1.00 15.00 H new ATOM 0 HB3 PRO A 460 1.889 5.637 7.968 1.00 15.00 H new ATOM 0 HG2 PRO A 460 -0.050 3.445 7.640 1.00 15.00 H new ATOM 0 HG3 PRO A 460 1.093 4.093 6.480 1.00 15.00 H new ATOM 0 HD2 PRO A 460 1.359 1.686 8.065 1.00 15.00 H new ATOM 0 HD3 PRO A 460 2.482 2.312 6.874 1.00 15.00 H new TER 459 PRO A 460