USER MOD reduce.3.24.130724 H: found=0, std=0, add=219, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 220 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 447 TYR OH : rot 180:sc= 0.48 USER MOD Set 1.2: A 459 LYS NZ :NH3+ -161:sc= -0.187 (180deg=-0.618) USER MOD Single : A 436 THR OG1 : rot 180:sc= 0 USER MOD Single : A 439 LYS NZ :NH3+ 154:sc= -2.02! (180deg=-3.07!) USER MOD Single : A 440 THR OG1 : rot -59:sc= 0.23 USER MOD Single : A 444 LYS NZ :NH3+ -123:sc= 0.581 (180deg=-0.124) USER MOD Single : A 445 THR OG1 : rot 180:sc= 0 USER MOD Single : A 446 TYR OH : rot 180:sc= -0.141 USER MOD Single : A 448 TYR OH : rot 180:sc= 0 USER MOD Single : A 449 ASN :FLIP amide:sc= -10.2! C(o=-11!,f=-10!) USER MOD Single : A 450 ASN : amide:sc= 0 X(o=0,f=0.15) USER MOD Single : A 452 THR OG1 : rot 134:sc= 1.31 USER MOD Single : A 455 SER OG : rot -169:sc= 1.03 USER MOD Single : A 456 THR OG1 : rot 11:sc= 0.544 USER MOD Single : A 461 GLN : amide:sc= 0 K(o=0,f=-0.84) USER MOD ----------------------------------------------------------------- ATOM 27 N TRP A 435 0.160 6.761 -0.695 1.00 15.00 N ATOM 28 CA TRP A 435 -0.016 5.313 -0.640 1.00 15.00 C ATOM 29 C TRP A 435 0.391 4.692 -1.969 1.00 15.00 C ATOM 30 O TRP A 435 -0.192 5.002 -3.008 1.00 15.00 O ATOM 31 CB TRP A 435 -1.479 4.955 -0.317 1.00 15.00 C ATOM 32 CG TRP A 435 -2.029 5.749 0.824 1.00 15.00 C ATOM 33 CD1 TRP A 435 -2.954 6.749 0.760 1.00 15.00 C ATOM 34 CD2 TRP A 435 -1.657 5.635 2.198 1.00 15.00 C ATOM 35 NE1 TRP A 435 -3.162 7.276 2.009 1.00 15.00 N ATOM 36 CE2 TRP A 435 -2.375 6.612 2.908 1.00 15.00 C ATOM 37 CE3 TRP A 435 -0.779 4.807 2.892 1.00 15.00 C ATOM 38 CZ2 TRP A 435 -2.235 6.789 4.279 1.00 15.00 C ATOM 39 CZ3 TRP A 435 -0.641 4.982 4.251 1.00 15.00 C ATOM 40 CH2 TRP A 435 -1.360 5.971 4.934 1.00 15.00 C ATOM 0 HA TRP A 435 0.619 4.916 0.152 1.00 15.00 H new ATOM 0 HB2 TRP A 435 -2.094 5.124 -1.201 1.00 15.00 H new ATOM 0 HB3 TRP A 435 -1.545 3.893 -0.081 1.00 15.00 H new ATOM 0 HD1 TRP A 435 -3.450 7.078 -0.141 1.00 15.00 H new ATOM 0 HE1 TRP A 435 -3.801 8.040 2.231 1.00 15.00 H new ATOM 0 HE3 TRP A 435 -0.217 4.043 2.375 1.00 15.00 H new ATOM 0 HZ2 TRP A 435 -2.797 7.545 4.807 1.00 15.00 H new ATOM 0 HZ3 TRP A 435 0.035 4.344 4.801 1.00 15.00 H new ATOM 0 HH2 TRP A 435 -1.220 6.089 5.998 1.00 15.00 H new ATOM 51 N THR A 436 1.408 3.846 -1.942 1.00 15.00 N ATOM 52 CA THR A 436 1.832 3.135 -3.136 1.00 15.00 C ATOM 53 C THR A 436 1.132 1.792 -3.231 1.00 15.00 C ATOM 54 O THR A 436 1.469 0.858 -2.506 1.00 15.00 O ATOM 55 CB THR A 436 3.359 2.907 -3.161 1.00 15.00 C ATOM 56 OG1 THR A 436 4.039 4.171 -3.219 1.00 15.00 O ATOM 57 CG2 THR A 436 3.764 2.033 -4.352 1.00 15.00 C ATOM 0 H THR A 436 1.954 3.635 -1.107 1.00 15.00 H new ATOM 0 HA THR A 436 1.562 3.758 -3.988 1.00 15.00 H new ATOM 0 HB THR A 436 3.645 2.386 -2.247 1.00 15.00 H new ATOM 0 HG1 THR A 436 5.007 4.021 -3.233 1.00 15.00 H new ATOM 0 HG21 THR A 436 4.844 1.888 -4.346 1.00 15.00 H new ATOM 0 HG22 THR A 436 3.268 1.065 -4.279 1.00 15.00 H new ATOM 0 HG23 THR A 436 3.469 2.523 -5.280 1.00 15.00 H new ATOM 65 N GLU A 437 0.145 1.706 -4.106 1.00 15.00 N ATOM 66 CA GLU A 437 -0.508 0.442 -4.364 1.00 15.00 C ATOM 67 C GLU A 437 0.191 -0.250 -5.527 1.00 15.00 C ATOM 68 O GLU A 437 -0.115 -0.020 -6.697 1.00 15.00 O ATOM 69 CB GLU A 437 -2.022 0.617 -4.626 1.00 15.00 C ATOM 70 CG GLU A 437 -2.390 1.436 -5.865 1.00 15.00 C ATOM 71 CD GLU A 437 -1.998 2.896 -5.771 1.00 15.00 C ATOM 72 OE1 GLU A 437 -0.851 3.237 -6.135 1.00 15.00 O1- ATOM 73 OE2 GLU A 437 -2.834 3.712 -5.336 1.00 15.00 O ATOM 0 H GLU A 437 -0.217 2.493 -4.645 1.00 15.00 H new ATOM 0 HA GLU A 437 -0.427 -0.185 -3.476 1.00 15.00 H new ATOM 0 HB2 GLU A 437 -2.473 -0.371 -4.719 1.00 15.00 H new ATOM 0 HB3 GLU A 437 -2.471 1.091 -3.753 1.00 15.00 H new ATOM 0 HG2 GLU A 437 -1.907 0.995 -6.737 1.00 15.00 H new ATOM 0 HG3 GLU A 437 -3.466 1.368 -6.028 1.00 15.00 H new ATOM 80 N ARG A 438 1.195 -1.049 -5.213 1.00 15.00 N ATOM 81 CA ARG A 438 1.956 -1.704 -6.255 1.00 15.00 C ATOM 82 C ARG A 438 1.538 -3.153 -6.382 1.00 15.00 C ATOM 83 O ARG A 438 1.631 -3.930 -5.427 1.00 15.00 O ATOM 84 CB ARG A 438 3.461 -1.615 -6.007 1.00 15.00 C ATOM 85 CG ARG A 438 4.264 -2.214 -7.148 1.00 15.00 C ATOM 86 CD ARG A 438 5.761 -2.157 -6.902 1.00 15.00 C ATOM 87 NE ARG A 438 6.497 -2.734 -8.025 1.00 15.00 N ATOM 88 CZ ARG A 438 7.575 -3.506 -7.903 1.00 15.00 C ATOM 89 NH1 ARG A 438 8.077 -3.768 -6.701 1.00 15.00 N1+ ATOM 90 NH2 ARG A 438 8.146 -4.019 -8.987 1.00 15.00 N ATOM 0 H ARG A 438 1.497 -1.256 -4.261 1.00 15.00 H new ATOM 0 HA ARG A 438 1.742 -1.182 -7.188 1.00 15.00 H new ATOM 0 HB2 ARG A 438 3.745 -0.571 -5.873 1.00 15.00 H new ATOM 0 HB3 ARG A 438 3.707 -2.133 -5.080 1.00 15.00 H new ATOM 0 HG2 ARG A 438 3.963 -3.251 -7.294 1.00 15.00 H new ATOM 0 HG3 ARG A 438 4.031 -1.682 -8.070 1.00 15.00 H new ATOM 0 HD2 ARG A 438 6.070 -1.122 -6.753 1.00 15.00 H new ATOM 0 HD3 ARG A 438 6.004 -2.697 -5.987 1.00 15.00 H new ATOM 0 HE ARG A 438 6.162 -2.531 -8.967 1.00 15.00 H new ATOM 0 HH11 ARG A 438 7.636 -3.377 -5.868 1.00 15.00 H new ATOM 0 HH12 ARG A 438 8.903 -4.360 -6.611 1.00 15.00 H new ATOM 0 HH21 ARG A 438 7.759 -3.821 -9.910 1.00 15.00 H new ATOM 0 HH22 ARG A 438 8.972 -4.611 -8.897 1.00 15.00 H new ATOM 104 N LYS A 439 1.077 -3.506 -7.566 1.00 15.00 N ATOM 105 CA LYS A 439 0.694 -4.869 -7.856 1.00 15.00 C ATOM 106 C LYS A 439 1.905 -5.613 -8.393 1.00 15.00 C ATOM 107 O LYS A 439 2.352 -5.370 -9.513 1.00 15.00 O ATOM 108 CB LYS A 439 -0.468 -4.894 -8.865 1.00 15.00 C ATOM 109 CG LYS A 439 -1.130 -6.261 -9.042 1.00 15.00 C ATOM 110 CD LYS A 439 -0.303 -7.219 -9.895 1.00 15.00 C ATOM 111 CE LYS A 439 -0.458 -6.964 -11.391 1.00 15.00 C ATOM 112 NZ LYS A 439 0.027 -5.618 -11.809 1.00 15.00 N1+ ATOM 0 H LYS A 439 0.959 -2.860 -8.347 1.00 15.00 H new ATOM 0 HA LYS A 439 0.349 -5.361 -6.947 1.00 15.00 H new ATOM 0 HB2 LYS A 439 -1.225 -4.178 -8.545 1.00 15.00 H new ATOM 0 HB3 LYS A 439 -0.098 -4.556 -9.833 1.00 15.00 H new ATOM 0 HG2 LYS A 439 -1.296 -6.708 -8.062 1.00 15.00 H new ATOM 0 HG3 LYS A 439 -2.109 -6.127 -9.502 1.00 15.00 H new ATOM 0 HD2 LYS A 439 0.748 -7.126 -9.622 1.00 15.00 H new ATOM 0 HD3 LYS A 439 -0.600 -8.244 -9.673 1.00 15.00 H new ATOM 0 HE2 LYS A 439 0.090 -7.728 -11.942 1.00 15.00 H new ATOM 0 HE3 LYS A 439 -1.508 -7.066 -11.664 1.00 15.00 H new ATOM 0 HZ1 LYS A 439 0.312 -5.647 -12.809 1.00 15.00 H new ATOM 0 HZ2 LYS A 439 -0.735 -4.921 -11.686 1.00 15.00 H new ATOM 0 HZ3 LYS A 439 0.843 -5.346 -11.224 1.00 15.00 H new ATOM 126 N THR A 440 2.437 -6.503 -7.583 1.00 15.00 N ATOM 127 CA THR A 440 3.582 -7.304 -7.987 1.00 15.00 C ATOM 128 C THR A 440 3.125 -8.593 -8.662 1.00 15.00 C ATOM 129 O THR A 440 2.061 -9.128 -8.345 1.00 15.00 O ATOM 130 CB THR A 440 4.471 -7.650 -6.780 1.00 15.00 C ATOM 131 OG1 THR A 440 3.688 -8.273 -5.754 1.00 15.00 O ATOM 132 CG2 THR A 440 5.145 -6.405 -6.229 1.00 15.00 C ATOM 0 H THR A 440 2.098 -6.693 -6.640 1.00 15.00 H new ATOM 0 HA THR A 440 4.163 -6.711 -8.694 1.00 15.00 H new ATOM 0 HB THR A 440 5.244 -8.342 -7.114 1.00 15.00 H new ATOM 0 HG1 THR A 440 2.975 -7.663 -5.471 1.00 15.00 H new ATOM 0 HG21 THR A 440 5.768 -6.676 -5.376 1.00 15.00 H new ATOM 0 HG22 THR A 440 5.766 -5.954 -7.003 1.00 15.00 H new ATOM 0 HG23 THR A 440 4.386 -5.691 -5.911 1.00 15.00 H new ATOM 140 N ALA A 441 3.950 -9.088 -9.588 1.00 15.00 N ATOM 141 CA ALA A 441 3.598 -10.233 -10.431 1.00 15.00 C ATOM 142 C ALA A 441 3.429 -11.512 -9.619 1.00 15.00 C ATOM 143 O ALA A 441 2.928 -12.517 -10.125 1.00 15.00 O ATOM 144 CB ALA A 441 4.653 -10.427 -11.509 1.00 15.00 C ATOM 0 H ALA A 441 4.878 -8.708 -9.774 1.00 15.00 H new ATOM 0 HA ALA A 441 2.637 -10.017 -10.897 1.00 15.00 H new ATOM 0 HB1 ALA A 441 4.384 -11.280 -12.132 1.00 15.00 H new ATOM 0 HB2 ALA A 441 4.711 -9.531 -12.127 1.00 15.00 H new ATOM 0 HB3 ALA A 441 5.621 -10.609 -11.042 1.00 15.00 H new ATOM 150 N ASP A 442 3.843 -11.473 -8.362 1.00 15.00 N ATOM 151 CA ASP A 442 3.683 -12.615 -7.473 1.00 15.00 C ATOM 152 C ASP A 442 2.230 -12.701 -7.003 1.00 15.00 C ATOM 153 O ASP A 442 1.816 -13.670 -6.368 1.00 15.00 O ATOM 154 CB ASP A 442 4.623 -12.487 -6.271 1.00 15.00 C ATOM 155 CG ASP A 442 4.785 -13.787 -5.506 1.00 15.00 C ATOM 156 OD1 ASP A 442 3.949 -14.080 -4.630 1.00 15.00 O1- ATOM 157 OD2 ASP A 442 5.768 -14.510 -5.761 1.00 15.00 O ATOM 0 H ASP A 442 4.292 -10.664 -7.934 1.00 15.00 H new ATOM 0 HA ASP A 442 3.937 -13.527 -8.014 1.00 15.00 H new ATOM 0 HB2 ASP A 442 5.601 -12.150 -6.615 1.00 15.00 H new ATOM 0 HB3 ASP A 442 4.240 -11.720 -5.597 1.00 15.00 H new ATOM 162 N GLY A 443 1.455 -11.674 -7.341 1.00 15.00 N ATOM 163 CA GLY A 443 0.066 -11.612 -6.935 1.00 15.00 C ATOM 164 C GLY A 443 -0.107 -10.916 -5.601 1.00 15.00 C ATOM 165 O GLY A 443 -0.996 -11.259 -4.825 1.00 15.00 O ATOM 0 H GLY A 443 1.771 -10.877 -7.894 1.00 15.00 H new ATOM 0 HA2 GLY A 443 -0.510 -11.085 -7.696 1.00 15.00 H new ATOM 0 HA3 GLY A 443 -0.338 -12.622 -6.871 1.00 15.00 H new ATOM 169 N LYS A 444 0.748 -9.938 -5.330 1.00 15.00 N ATOM 170 CA LYS A 444 0.675 -9.197 -4.080 1.00 15.00 C ATOM 171 C LYS A 444 0.493 -7.711 -4.356 1.00 15.00 C ATOM 172 O LYS A 444 1.371 -7.071 -4.944 1.00 15.00 O ATOM 173 CB LYS A 444 1.947 -9.385 -3.242 1.00 15.00 C ATOM 174 CG LYS A 444 2.408 -10.827 -3.083 1.00 15.00 C ATOM 175 CD LYS A 444 3.615 -10.901 -2.157 1.00 15.00 C ATOM 176 CE LYS A 444 4.379 -12.207 -2.309 1.00 15.00 C ATOM 177 NZ LYS A 444 3.582 -13.392 -1.897 1.00 15.00 N1+ ATOM 0 H LYS A 444 1.496 -9.641 -5.957 1.00 15.00 H new ATOM 0 HA LYS A 444 -0.179 -9.584 -3.524 1.00 15.00 H new ATOM 0 HB2 LYS A 444 2.753 -8.811 -3.699 1.00 15.00 H new ATOM 0 HB3 LYS A 444 1.777 -8.963 -2.252 1.00 15.00 H new ATOM 0 HG2 LYS A 444 1.596 -11.433 -2.681 1.00 15.00 H new ATOM 0 HG3 LYS A 444 2.664 -11.243 -4.058 1.00 15.00 H new ATOM 0 HD2 LYS A 444 4.283 -10.065 -2.367 1.00 15.00 H new ATOM 0 HD3 LYS A 444 3.285 -10.794 -1.124 1.00 15.00 H new ATOM 0 HE2 LYS A 444 4.685 -12.324 -3.348 1.00 15.00 H new ATOM 0 HE3 LYS A 444 5.290 -12.162 -1.711 1.00 15.00 H new ATOM 0 HZ1 LYS A 444 4.091 -13.911 -1.153 1.00 15.00 H new ATOM 0 HZ2 LYS A 444 2.659 -13.080 -1.533 1.00 15.00 H new ATOM 0 HZ3 LYS A 444 3.438 -14.015 -2.717 1.00 15.00 H new ATOM 191 N THR A 445 -0.647 -7.169 -3.957 1.00 15.00 N ATOM 192 CA THR A 445 -0.844 -5.729 -3.993 1.00 15.00 C ATOM 193 C THR A 445 -0.399 -5.140 -2.670 1.00 15.00 C ATOM 194 O THR A 445 -1.154 -5.145 -1.695 1.00 15.00 O ATOM 195 CB THR A 445 -2.317 -5.339 -4.217 1.00 15.00 C ATOM 196 OG1 THR A 445 -2.993 -6.365 -4.965 1.00 15.00 O ATOM 197 CG2 THR A 445 -2.410 -4.020 -4.972 1.00 15.00 C ATOM 0 H THR A 445 -1.444 -7.700 -3.607 1.00 15.00 H new ATOM 0 HA THR A 445 -0.259 -5.342 -4.828 1.00 15.00 H new ATOM 0 HB THR A 445 -2.793 -5.227 -3.243 1.00 15.00 H new ATOM 0 HG1 THR A 445 -3.929 -6.108 -5.100 1.00 15.00 H new ATOM 0 HG21 THR A 445 -3.458 -3.760 -5.122 1.00 15.00 H new ATOM 0 HG22 THR A 445 -1.920 -3.235 -4.396 1.00 15.00 H new ATOM 0 HG23 THR A 445 -1.919 -4.119 -5.940 1.00 15.00 H new ATOM 205 N TYR A 446 0.829 -4.666 -2.609 1.00 15.00 N ATOM 206 CA TYR A 446 1.331 -4.132 -1.366 1.00 15.00 C ATOM 207 C TYR A 446 1.284 -2.628 -1.380 1.00 15.00 C ATOM 208 O TYR A 446 1.655 -1.980 -2.363 1.00 15.00 O ATOM 209 CB TYR A 446 2.747 -4.614 -1.064 1.00 15.00 C ATOM 210 CG TYR A 446 3.863 -3.932 -1.825 1.00 15.00 C ATOM 211 CD1 TYR A 446 4.182 -4.295 -3.126 1.00 15.00 C ATOM 212 CD2 TYR A 446 4.617 -2.937 -1.218 1.00 15.00 C ATOM 213 CE1 TYR A 446 5.223 -3.681 -3.799 1.00 15.00 C ATOM 214 CE2 TYR A 446 5.653 -2.318 -1.885 1.00 15.00 C ATOM 215 CZ TYR A 446 5.953 -2.696 -3.173 1.00 15.00 C ATOM 216 OH TYR A 446 6.991 -2.085 -3.839 1.00 15.00 O ATOM 0 H TYR A 446 1.484 -4.640 -3.390 1.00 15.00 H new ATOM 0 HA TYR A 446 0.683 -4.502 -0.572 1.00 15.00 H new ATOM 0 HB2 TYR A 446 2.932 -4.486 0.003 1.00 15.00 H new ATOM 0 HB3 TYR A 446 2.796 -5.683 -1.270 1.00 15.00 H new ATOM 0 HD1 TYR A 446 3.610 -5.067 -3.619 1.00 15.00 H new ATOM 0 HD2 TYR A 446 4.388 -2.642 -0.205 1.00 15.00 H new ATOM 0 HE1 TYR A 446 5.462 -3.973 -4.811 1.00 15.00 H new ATOM 0 HE2 TYR A 446 6.225 -1.541 -1.399 1.00 15.00 H new ATOM 0 HH TYR A 446 7.402 -1.412 -3.257 1.00 15.00 H new ATOM 226 N TYR A 447 0.822 -2.085 -0.283 1.00 15.00 N ATOM 227 CA TYR A 447 0.796 -0.665 -0.100 1.00 15.00 C ATOM 228 C TYR A 447 1.969 -0.249 0.783 1.00 15.00 C ATOM 229 O TYR A 447 1.931 -0.410 1.996 1.00 15.00 O ATOM 230 CB TYR A 447 -0.527 -0.226 0.539 1.00 15.00 C ATOM 231 CG TYR A 447 -1.776 -0.457 -0.300 1.00 15.00 C ATOM 232 CD1 TYR A 447 -2.187 -1.735 -0.699 1.00 15.00 C ATOM 233 CD2 TYR A 447 -2.573 0.620 -0.665 1.00 15.00 C ATOM 234 CE1 TYR A 447 -3.344 -1.914 -1.434 1.00 15.00 C ATOM 235 CE2 TYR A 447 -3.733 0.442 -1.392 1.00 15.00 C ATOM 236 CZ TYR A 447 -4.116 -0.824 -1.772 1.00 15.00 C ATOM 237 OH TYR A 447 -5.281 -1.000 -2.488 1.00 15.00 O ATOM 0 H TYR A 447 0.455 -2.618 0.505 1.00 15.00 H new ATOM 0 HA TYR A 447 0.881 -0.180 -1.072 1.00 15.00 H new ATOM 0 HB2 TYR A 447 -0.645 -0.754 1.485 1.00 15.00 H new ATOM 0 HB3 TYR A 447 -0.461 0.836 0.773 1.00 15.00 H new ATOM 0 HD1 TYR A 447 -1.591 -2.594 -0.428 1.00 15.00 H new ATOM 0 HD2 TYR A 447 -2.279 1.618 -0.374 1.00 15.00 H new ATOM 0 HE1 TYR A 447 -3.642 -2.905 -1.742 1.00 15.00 H new ATOM 0 HE2 TYR A 447 -4.339 1.294 -1.662 1.00 15.00 H new ATOM 0 HH TYR A 447 -5.705 -0.130 -2.642 1.00 15.00 H new ATOM 247 N TYR A 448 3.033 0.232 0.173 1.00 15.00 N ATOM 248 CA TYR A 448 4.126 0.819 0.933 1.00 15.00 C ATOM 249 C TYR A 448 3.873 2.311 1.137 1.00 15.00 C ATOM 250 O TYR A 448 3.754 3.085 0.182 1.00 15.00 O ATOM 251 CB TYR A 448 5.459 0.589 0.210 1.00 15.00 C ATOM 252 CG TYR A 448 6.609 1.429 0.726 1.00 15.00 C ATOM 253 CD1 TYR A 448 6.919 1.481 2.082 1.00 15.00 C ATOM 254 CD2 TYR A 448 7.386 2.168 -0.154 1.00 15.00 C ATOM 255 CE1 TYR A 448 7.976 2.247 2.542 1.00 15.00 C ATOM 256 CE2 TYR A 448 8.441 2.935 0.296 1.00 15.00 C ATOM 257 CZ TYR A 448 8.730 2.972 1.643 1.00 15.00 C ATOM 258 OH TYR A 448 9.787 3.729 2.092 1.00 15.00 O ATOM 0 H TYR A 448 3.167 0.230 -0.838 1.00 15.00 H new ATOM 0 HA TYR A 448 4.180 0.338 1.910 1.00 15.00 H new ATOM 0 HB2 TYR A 448 5.728 -0.464 0.297 1.00 15.00 H new ATOM 0 HB3 TYR A 448 5.322 0.796 -0.851 1.00 15.00 H new ATOM 0 HD1 TYR A 448 6.326 0.915 2.785 1.00 15.00 H new ATOM 0 HD2 TYR A 448 7.161 2.143 -1.210 1.00 15.00 H new ATOM 0 HE1 TYR A 448 8.208 2.277 3.596 1.00 15.00 H new ATOM 0 HE2 TYR A 448 9.037 3.503 -0.403 1.00 15.00 H new ATOM 0 HH TYR A 448 10.215 4.177 1.332 1.00 15.00 H new ATOM 268 N ASN A 449 3.765 2.678 2.406 1.00 15.00 N ATOM 269 CA ASN A 449 3.397 4.024 2.819 1.00 15.00 C ATOM 270 C ASN A 449 4.609 4.926 2.993 1.00 15.00 C ATOM 271 O ASN A 449 5.607 4.536 3.602 1.00 15.00 O ATOM 272 CB ASN A 449 2.628 3.946 4.135 1.00 15.00 C ATOM 273 CG ASN A 449 2.680 5.244 4.909 1.00 15.00 C ATOM 274 OD1 ASN A 449 1.842 6.183 4.524 1.00 15.00 O flip ATOM 275 ND2 ASN A 449 3.499 5.419 5.810 1.00 15.00 N flip ATOM 0 H ASN A 449 3.932 2.042 3.186 1.00 15.00 H new ATOM 0 HA ASN A 449 2.778 4.458 2.034 1.00 15.00 H new ATOM 0 HB2 ASN A 449 1.589 3.689 3.931 1.00 15.00 H new ATOM 0 HB3 ASN A 449 3.041 3.144 4.747 1.00 15.00 H new ATOM 0 HD21 ASN A 449 4.131 4.665 6.078 1.00 15.00 H new ATOM 0 HD22 ASN A 449 3.546 6.318 6.289 1.00 15.00 H new ATOM 282 N ASN A 450 4.482 6.158 2.510 1.00 15.00 N ATOM 283 CA ASN A 450 5.554 7.137 2.626 1.00 15.00 C ATOM 284 C ASN A 450 5.229 8.176 3.708 1.00 15.00 C ATOM 285 O ASN A 450 6.018 9.085 3.959 1.00 15.00 O ATOM 286 CB ASN A 450 5.777 7.833 1.277 1.00 15.00 C ATOM 287 CG ASN A 450 7.221 8.269 1.067 1.00 15.00 C ATOM 288 OD1 ASN A 450 7.961 8.519 2.016 1.00 15.00 O ATOM 289 ND2 ASN A 450 7.623 8.373 -0.190 1.00 15.00 N ATOM 0 H ASN A 450 3.647 6.501 2.035 1.00 15.00 H new ATOM 0 HA ASN A 450 6.467 6.616 2.915 1.00 15.00 H new ATOM 0 HB2 ASN A 450 5.486 7.157 0.473 1.00 15.00 H new ATOM 0 HB3 ASN A 450 5.126 8.705 1.212 1.00 15.00 H new ATOM 0 HD21 ASN A 450 8.577 8.669 -0.398 1.00 15.00 H new ATOM 0 HD22 ASN A 450 6.979 8.157 -0.951 1.00 15.00 H new ATOM 296 N ARG A 451 4.063 8.039 4.355 1.00 15.00 N ATOM 297 CA ARG A 451 3.673 8.960 5.432 1.00 15.00 C ATOM 298 C ARG A 451 4.555 8.765 6.654 1.00 15.00 C ATOM 299 O ARG A 451 5.265 9.672 7.083 1.00 15.00 O ATOM 300 CB ARG A 451 2.213 8.792 5.855 1.00 15.00 C ATOM 301 CG ARG A 451 1.213 9.333 4.852 1.00 15.00 C ATOM 302 CD ARG A 451 0.184 10.230 5.524 1.00 15.00 C ATOM 303 NE ARG A 451 -0.502 9.569 6.638 1.00 15.00 N ATOM 304 CZ ARG A 451 -1.820 9.359 6.683 1.00 15.00 C ATOM 305 NH1 ARG A 451 -2.587 9.691 5.651 1.00 15.00 N1+ ATOM 306 NH2 ARG A 451 -2.372 8.807 7.757 1.00 15.00 N ATOM 0 H ARG A 451 3.380 7.308 4.155 1.00 15.00 H new ATOM 0 HA ARG A 451 3.800 9.964 5.028 1.00 15.00 H new ATOM 0 HB2 ARG A 451 2.012 7.733 6.017 1.00 15.00 H new ATOM 0 HB3 ARG A 451 2.062 9.295 6.810 1.00 15.00 H new ATOM 0 HG2 ARG A 451 1.738 9.894 4.079 1.00 15.00 H new ATOM 0 HG3 ARG A 451 0.707 8.504 4.356 1.00 15.00 H new ATOM 0 HD2 ARG A 451 0.677 11.131 5.890 1.00 15.00 H new ATOM 0 HD3 ARG A 451 -0.553 10.547 4.786 1.00 15.00 H new ATOM 0 HE ARG A 451 0.061 9.250 7.426 1.00 15.00 H new ATOM 0 HH11 ARG A 451 -2.170 10.108 4.819 1.00 15.00 H new ATOM 0 HH12 ARG A 451 -3.593 9.529 5.690 1.00 15.00 H new ATOM 0 HH21 ARG A 451 -1.789 8.542 8.551 1.00 15.00 H new ATOM 0 HH22 ARG A 451 -3.379 8.648 7.788 1.00 15.00 H new ATOM 320 N THR A 452 4.502 7.569 7.203 1.00 15.00 N ATOM 321 CA THR A 452 5.165 7.268 8.452 1.00 15.00 C ATOM 322 C THR A 452 6.196 6.158 8.269 1.00 15.00 C ATOM 323 O THR A 452 6.853 5.748 9.227 1.00 15.00 O ATOM 324 CB THR A 452 4.130 6.849 9.509 1.00 15.00 C ATOM 325 OG1 THR A 452 2.807 7.154 9.035 1.00 15.00 O ATOM 326 CG2 THR A 452 4.371 7.571 10.824 1.00 15.00 C ATOM 0 H THR A 452 3.999 6.781 6.796 1.00 15.00 H new ATOM 0 HA THR A 452 5.683 8.166 8.788 1.00 15.00 H new ATOM 0 HB THR A 452 4.229 5.777 9.678 1.00 15.00 H new ATOM 0 HG1 THR A 452 2.218 6.387 9.194 1.00 15.00 H new ATOM 0 HG21 THR A 452 3.625 7.256 11.554 1.00 15.00 H new ATOM 0 HG22 THR A 452 5.367 7.328 11.195 1.00 15.00 H new ATOM 0 HG23 THR A 452 4.294 8.647 10.668 1.00 15.00 H new ATOM 334 N LEU A 453 6.309 5.672 7.027 1.00 15.00 N ATOM 335 CA LEU A 453 7.131 4.506 6.704 1.00 15.00 C ATOM 336 C LEU A 453 6.475 3.256 7.255 1.00 15.00 C ATOM 337 O LEU A 453 6.868 2.727 8.296 1.00 15.00 O ATOM 338 CB LEU A 453 8.578 4.642 7.212 1.00 15.00 C ATOM 339 CG LEU A 453 9.578 5.289 6.243 1.00 15.00 C ATOM 340 CD1 LEU A 453 10.062 4.268 5.227 1.00 15.00 C ATOM 341 CD2 LEU A 453 8.946 6.468 5.517 1.00 15.00 C ATOM 0 H LEU A 453 5.833 6.077 6.221 1.00 15.00 H new ATOM 0 HA LEU A 453 7.196 4.434 5.618 1.00 15.00 H new ATOM 0 HB2 LEU A 453 8.565 5.227 8.132 1.00 15.00 H new ATOM 0 HB3 LEU A 453 8.945 3.649 7.471 1.00 15.00 H new ATOM 0 HG LEU A 453 10.425 5.650 6.826 1.00 15.00 H new ATOM 0 HD11 LEU A 453 10.770 4.740 4.546 1.00 15.00 H new ATOM 0 HD12 LEU A 453 10.551 3.443 5.745 1.00 15.00 H new ATOM 0 HD13 LEU A 453 9.212 3.888 4.660 1.00 15.00 H new ATOM 0 HD21 LEU A 453 9.674 6.909 4.837 1.00 15.00 H new ATOM 0 HD22 LEU A 453 8.081 6.125 4.950 1.00 15.00 H new ATOM 0 HD23 LEU A 453 8.629 7.216 6.244 1.00 15.00 H new ATOM 353 N GLU A 454 5.422 2.839 6.575 1.00 15.00 N ATOM 354 CA GLU A 454 4.606 1.725 7.019 1.00 15.00 C ATOM 355 C GLU A 454 4.329 0.786 5.858 1.00 15.00 C ATOM 356 O GLU A 454 3.888 1.217 4.791 1.00 15.00 O ATOM 357 CB GLU A 454 3.283 2.238 7.594 1.00 15.00 C ATOM 358 CG GLU A 454 3.456 3.220 8.741 1.00 15.00 C ATOM 359 CD GLU A 454 2.142 3.788 9.232 1.00 15.00 C ATOM 360 OE1 GLU A 454 1.702 4.825 8.700 1.00 15.00 O ATOM 361 OE2 GLU A 454 1.551 3.206 10.167 1.00 15.00 O1- ATOM 0 H GLU A 454 5.110 3.263 5.701 1.00 15.00 H new ATOM 0 HA GLU A 454 5.147 1.184 7.795 1.00 15.00 H new ATOM 0 HB2 GLU A 454 2.713 2.719 6.799 1.00 15.00 H new ATOM 0 HB3 GLU A 454 2.694 1.389 7.940 1.00 15.00 H new ATOM 0 HG2 GLU A 454 3.962 2.721 9.567 1.00 15.00 H new ATOM 0 HG3 GLU A 454 4.102 4.037 8.419 1.00 15.00 H new ATOM 368 N SER A 455 4.597 -0.485 6.055 1.00 15.00 N ATOM 369 CA SER A 455 4.310 -1.475 5.044 1.00 15.00 C ATOM 370 C SER A 455 2.927 -2.070 5.308 1.00 15.00 C ATOM 371 O SER A 455 2.719 -2.772 6.298 1.00 15.00 O ATOM 372 CB SER A 455 5.395 -2.558 5.047 1.00 15.00 C ATOM 373 OG SER A 455 5.501 -3.194 3.785 1.00 15.00 O ATOM 0 H SER A 455 5.014 -0.857 6.908 1.00 15.00 H new ATOM 0 HA SER A 455 4.308 -1.012 4.057 1.00 15.00 H new ATOM 0 HB2 SER A 455 6.354 -2.112 5.312 1.00 15.00 H new ATOM 0 HB3 SER A 455 5.166 -3.301 5.811 1.00 15.00 H new ATOM 0 HG SER A 455 6.071 -3.987 3.865 1.00 15.00 H new ATOM 379 N THR A 456 1.977 -1.757 4.438 1.00 15.00 N ATOM 380 CA THR A 456 0.594 -2.164 4.626 1.00 15.00 C ATOM 381 C THR A 456 0.161 -3.103 3.511 1.00 15.00 C ATOM 382 O THR A 456 0.094 -2.722 2.346 1.00 15.00 O ATOM 383 CB THR A 456 -0.364 -0.950 4.689 1.00 15.00 C ATOM 384 OG1 THR A 456 -0.065 -0.017 3.648 1.00 15.00 O ATOM 385 CG2 THR A 456 -0.275 -0.246 6.032 1.00 15.00 C ATOM 0 H THR A 456 2.142 -1.218 3.588 1.00 15.00 H new ATOM 0 HA THR A 456 0.539 -2.684 5.582 1.00 15.00 H new ATOM 0 HB THR A 456 -1.377 -1.329 4.557 1.00 15.00 H new ATOM 0 HG1 THR A 456 0.566 -0.422 3.017 1.00 15.00 H new ATOM 0 HG21 THR A 456 -0.960 0.602 6.044 1.00 15.00 H new ATOM 0 HG22 THR A 456 -0.545 -0.942 6.826 1.00 15.00 H new ATOM 0 HG23 THR A 456 0.744 0.108 6.190 1.00 15.00 H new ATOM 393 N TRP A 457 -0.104 -4.344 3.869 1.00 15.00 N ATOM 394 CA TRP A 457 -0.461 -5.354 2.887 1.00 15.00 C ATOM 395 C TRP A 457 -1.941 -5.664 3.000 1.00 15.00 C ATOM 396 O TRP A 457 -2.476 -6.565 2.356 1.00 15.00 O ATOM 397 CB TRP A 457 0.461 -6.570 3.057 1.00 15.00 C ATOM 398 CG TRP A 457 1.880 -6.167 2.765 1.00 15.00 C ATOM 399 CD1 TRP A 457 2.610 -5.240 3.452 1.00 15.00 C ATOM 400 CD2 TRP A 457 2.726 -6.627 1.702 1.00 15.00 C ATOM 401 NE1 TRP A 457 3.823 -5.051 2.856 1.00 15.00 N ATOM 402 CE2 TRP A 457 3.929 -5.895 1.792 1.00 15.00 C ATOM 403 CE3 TRP A 457 2.590 -7.570 0.679 1.00 15.00 C ATOM 404 CZ2 TRP A 457 4.976 -6.062 0.897 1.00 15.00 C ATOM 405 CZ3 TRP A 457 3.641 -7.749 -0.205 1.00 15.00 C ATOM 406 CH2 TRP A 457 4.819 -6.993 -0.095 1.00 15.00 C ATOM 0 H TRP A 457 -0.079 -4.679 4.832 1.00 15.00 H new ATOM 0 HA TRP A 457 -0.307 -4.997 1.868 1.00 15.00 H new ATOM 0 HB2 TRP A 457 0.384 -6.959 4.072 1.00 15.00 H new ATOM 0 HB3 TRP A 457 0.153 -7.370 2.384 1.00 15.00 H new ATOM 0 HD1 TRP A 457 2.275 -4.728 4.342 1.00 15.00 H new ATOM 0 HE1 TRP A 457 4.535 -4.386 3.158 1.00 15.00 H new ATOM 0 HE3 TRP A 457 1.683 -8.148 0.580 1.00 15.00 H new ATOM 0 HZ2 TRP A 457 5.881 -5.479 0.980 1.00 15.00 H new ATOM 0 HZ3 TRP A 457 3.553 -8.483 -0.993 1.00 15.00 H new ATOM 0 HH2 TRP A 457 5.617 -7.149 -0.806 1.00 15.00 H new ATOM 417 N GLU A 458 -2.585 -4.836 3.807 1.00 15.00 N ATOM 418 CA GLU A 458 -4.029 -4.757 3.904 1.00 15.00 C ATOM 419 C GLU A 458 -4.475 -3.476 3.205 1.00 15.00 C ATOM 420 O GLU A 458 -3.723 -2.501 3.182 1.00 15.00 O ATOM 421 CB GLU A 458 -4.437 -4.717 5.378 1.00 15.00 C ATOM 422 CG GLU A 458 -3.761 -3.591 6.150 1.00 15.00 C ATOM 423 CD GLU A 458 -4.073 -3.609 7.628 1.00 15.00 C ATOM 424 OE1 GLU A 458 -3.432 -4.389 8.365 1.00 15.00 O1- ATOM 425 OE2 GLU A 458 -4.946 -2.829 8.064 1.00 15.00 O ATOM 0 H GLU A 458 -2.103 -4.185 4.427 1.00 15.00 H new ATOM 0 HA GLU A 458 -4.496 -5.623 3.436 1.00 15.00 H new ATOM 0 HB2 GLU A 458 -5.518 -4.600 5.447 1.00 15.00 H new ATOM 0 HB3 GLU A 458 -4.189 -5.670 5.844 1.00 15.00 H new ATOM 0 HG2 GLU A 458 -2.682 -3.662 6.013 1.00 15.00 H new ATOM 0 HG3 GLU A 458 -4.073 -2.634 5.731 1.00 15.00 H new ATOM 432 N LYS A 459 -5.674 -3.464 2.639 1.00 15.00 N ATOM 433 CA LYS A 459 -6.164 -2.270 1.953 1.00 15.00 C ATOM 434 C LYS A 459 -6.499 -1.166 2.957 1.00 15.00 C ATOM 435 O LYS A 459 -7.399 -1.326 3.785 1.00 15.00 O ATOM 436 CB LYS A 459 -7.405 -2.582 1.108 1.00 15.00 C ATOM 437 CG LYS A 459 -7.174 -3.619 0.022 1.00 15.00 C ATOM 438 CD LYS A 459 -8.402 -3.776 -0.863 1.00 15.00 C ATOM 439 CE LYS A 459 -8.331 -2.905 -2.114 1.00 15.00 C ATOM 440 NZ LYS A 459 -8.069 -1.471 -1.816 1.00 15.00 N1+ ATOM 0 H LYS A 459 -6.319 -4.254 2.639 1.00 15.00 H new ATOM 0 HA LYS A 459 -5.368 -1.927 1.293 1.00 15.00 H new ATOM 0 HB2 LYS A 459 -8.200 -2.932 1.766 1.00 15.00 H new ATOM 0 HB3 LYS A 459 -7.757 -1.660 0.645 1.00 15.00 H new ATOM 0 HG2 LYS A 459 -6.319 -3.326 -0.587 1.00 15.00 H new ATOM 0 HG3 LYS A 459 -6.927 -4.578 0.478 1.00 15.00 H new ATOM 0 HD2 LYS A 459 -8.504 -4.821 -1.156 1.00 15.00 H new ATOM 0 HD3 LYS A 459 -9.294 -3.516 -0.292 1.00 15.00 H new ATOM 0 HE2 LYS A 459 -7.545 -3.283 -2.768 1.00 15.00 H new ATOM 0 HE3 LYS A 459 -9.270 -2.990 -2.662 1.00 15.00 H new ATOM 0 HZ1 LYS A 459 -8.345 -0.890 -2.634 1.00 15.00 H new ATOM 0 HZ2 LYS A 459 -8.622 -1.183 -0.984 1.00 15.00 H new ATOM 0 HZ3 LYS A 459 -7.056 -1.336 -1.622 1.00 15.00 H new ATOM 454 N PRO A 460 -5.764 -0.040 2.910 1.00 15.00 N ATOM 455 CA PRO A 460 -6.030 1.107 3.773 1.00 15.00 C ATOM 456 C PRO A 460 -7.370 1.753 3.453 1.00 15.00 C ATOM 457 O PRO A 460 -7.654 2.076 2.298 1.00 15.00 O ATOM 458 CB PRO A 460 -4.897 2.095 3.465 1.00 15.00 C ATOM 459 CG PRO A 460 -3.882 1.324 2.697 1.00 15.00 C ATOM 460 CD PRO A 460 -4.618 0.197 2.025 1.00 15.00 C ATOM 0 HA PRO A 460 -6.072 0.811 4.821 1.00 15.00 H new ATOM 0 HB2 PRO A 460 -5.264 2.942 2.886 1.00 15.00 H new ATOM 0 HB3 PRO A 460 -4.469 2.498 4.383 1.00 15.00 H new ATOM 0 HG2 PRO A 460 -3.389 1.959 1.961 1.00 15.00 H new ATOM 0 HG3 PRO A 460 -3.105 0.940 3.358 1.00 15.00 H new ATOM 0 HD2 PRO A 460 -4.937 0.470 1.019 1.00 15.00 H new ATOM 0 HD3 PRO A 460 -3.993 -0.691 1.931 1.00 15.00 H new ATOM 468 N GLN A 461 -8.167 1.979 4.487 1.00 15.00 N ATOM 469 CA GLN A 461 -9.482 2.590 4.343 1.00 15.00 C ATOM 470 C GLN A 461 -9.337 4.054 3.918 1.00 15.00 C ATOM 471 O GLN A 461 -10.309 4.720 3.563 1.00 15.00 O ATOM 472 CB GLN A 461 -10.234 2.481 5.672 1.00 15.00 C ATOM 473 CG GLN A 461 -11.719 2.782 5.591 1.00 15.00 C ATOM 474 CD GLN A 461 -12.409 2.588 6.925 1.00 15.00 C ATOM 475 OE1 GLN A 461 -11.985 1.767 7.742 1.00 15.00 O ATOM 476 NE2 GLN A 461 -13.473 3.334 7.158 1.00 15.00 N ATOM 0 H GLN A 461 -7.922 1.745 5.449 1.00 15.00 H new ATOM 0 HA GLN A 461 -10.048 2.069 3.571 1.00 15.00 H new ATOM 0 HB2 GLN A 461 -10.103 1.473 6.065 1.00 15.00 H new ATOM 0 HB3 GLN A 461 -9.778 3.164 6.388 1.00 15.00 H new ATOM 0 HG2 GLN A 461 -11.863 3.808 5.254 1.00 15.00 H new ATOM 0 HG3 GLN A 461 -12.181 2.134 4.846 1.00 15.00 H new ATOM 0 HE21 GLN A 461 -13.791 4.002 6.456 1.00 15.00 H new ATOM 0 HE22 GLN A 461 -13.977 3.243 8.040 1.00 15.00 H new