USER MOD reduce.3.24.130724 H: found=0, std=0, add=261, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 261 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: X 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 1.2: X 15 LYS NZ :NH3+ 159:sc= -0.821 (180deg=-1.89) USER MOD Single : X 1 ALA N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : X 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : X 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : X 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : X 9 LYS NZ :NH3+ 152:sc= -0.116 (180deg=-0.731) USER MOD Single : X 12 ASN : amide:sc= -1.96 X(o=-2,f=-1.8) USER MOD Single : X 16 LYS NZ :NH3+ -150:sc= -0.229 (180deg=-1.32!) USER MOD Single : X 17 LYS NZ :NH3+ 159:sc= 0.18 (180deg=-0.535) USER MOD Single : X 20 LYS NZ :NH3+ -168:sc= 0 (180deg=-0.154) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA X 1 63.116 14.387 -5.959 1.00 0.00 N ATOM 2 CA ALA X 1 64.417 13.949 -5.462 1.00 0.00 C ATOM 3 C ALA X 1 64.881 12.700 -6.205 1.00 0.00 C ATOM 4 O ALA X 1 65.730 12.774 -7.093 1.00 0.00 O ATOM 5 CB ALA X 1 64.327 13.661 -3.971 1.00 0.00 C ATOM 0 H1 ALA X 1 62.816 15.238 -5.442 1.00 0.00 H new ATOM 0 H2 ALA X 1 63.187 14.605 -6.973 1.00 0.00 H new ATOM 0 H3 ALA X 1 62.417 13.630 -5.816 1.00 0.00 H new ATOM 0 HA ALA X 1 65.143 14.744 -5.633 1.00 0.00 H new ATOM 0 HB1 ALA X 1 65.300 13.334 -3.604 1.00 0.00 H new ATOM 0 HB2 ALA X 1 64.025 14.566 -3.443 1.00 0.00 H new ATOM 0 HB3 ALA X 1 63.591 12.876 -3.796 1.00 0.00 H new ATOM 13 N TRP X 2 64.317 11.555 -5.835 1.00 0.00 N ATOM 14 CA TRP X 2 64.681 10.294 -6.473 1.00 0.00 C ATOM 15 C TRP X 2 63.732 9.184 -6.031 1.00 0.00 C ATOM 16 O TRP X 2 63.930 8.015 -6.361 1.00 0.00 O ATOM 17 CB TRP X 2 66.121 9.921 -6.106 1.00 0.00 C ATOM 18 CG TRP X 2 66.597 8.803 -6.983 1.00 0.00 C ATOM 19 CD1 TRP X 2 66.507 7.486 -6.682 1.00 0.00 C ATOM 20 CD2 TRP X 2 67.235 8.885 -8.290 1.00 0.00 C ATOM 21 NE1 TRP X 2 67.046 6.750 -7.724 1.00 0.00 N ATOM 22 CE2 TRP X 2 67.511 7.561 -8.738 1.00 0.00 C ATOM 23 CE3 TRP X 2 67.601 9.968 -9.129 1.00 0.00 C ATOM 24 CZ2 TRP X 2 68.129 7.319 -9.979 1.00 0.00 C ATOM 25 CZ3 TRP X 2 68.224 9.729 -10.378 1.00 0.00 C ATOM 26 CH2 TRP X 2 68.486 8.406 -10.800 1.00 0.00 C ATOM 0 H TRP X 2 63.612 11.473 -5.103 1.00 0.00 H new ATOM 0 HA TRP X 2 64.604 10.413 -7.554 1.00 0.00 H new ATOM 0 HB2 TRP X 2 66.771 10.788 -6.222 1.00 0.00 H new ATOM 0 HB3 TRP X 2 66.173 9.621 -5.059 1.00 0.00 H new ATOM 0 HD1 TRP X 2 66.084 7.076 -5.777 1.00 0.00 H new ATOM 0 HE1 TRP X 2 67.093 5.731 -7.740 1.00 0.00 H new ATOM 0 HE3 TRP X 2 67.403 10.982 -8.813 1.00 0.00 H new ATOM 0 HZ2 TRP X 2 68.328 6.307 -10.299 1.00 0.00 H new ATOM 0 HZ3 TRP X 2 68.500 10.560 -11.010 1.00 0.00 H new ATOM 0 HH2 TRP X 2 68.961 8.228 -11.754 1.00 0.00 H new ATOM 37 N LYS X 3 62.701 9.560 -5.281 1.00 0.00 N ATOM 38 CA LYS X 3 61.723 8.592 -4.793 1.00 0.00 C ATOM 39 C LYS X 3 60.446 9.303 -4.359 1.00 0.00 C ATOM 40 O LYS X 3 59.373 8.701 -4.310 1.00 0.00 O ATOM 41 CB LYS X 3 62.307 7.813 -3.610 1.00 0.00 C ATOM 42 CG LYS X 3 62.904 8.795 -2.593 1.00 0.00 C ATOM 43 CD LYS X 3 63.196 8.065 -1.276 1.00 0.00 C ATOM 44 CE LYS X 3 64.260 6.982 -1.496 1.00 0.00 C ATOM 45 NZ LYS X 3 64.839 6.587 -0.181 1.00 0.00 N ATOM 0 H LYS X 3 62.521 10.523 -4.999 1.00 0.00 H new ATOM 0 HA LYS X 3 61.485 7.899 -5.600 1.00 0.00 H new ATOM 0 HB2 LYS X 3 61.530 7.212 -3.138 1.00 0.00 H new ATOM 0 HB3 LYS X 3 63.075 7.123 -3.959 1.00 0.00 H new ATOM 0 HG2 LYS X 3 63.821 9.230 -2.989 1.00 0.00 H new ATOM 0 HG3 LYS X 3 62.211 9.618 -2.418 1.00 0.00 H new ATOM 0 HD2 LYS X 3 63.541 8.777 -0.526 1.00 0.00 H new ATOM 0 HD3 LYS X 3 62.281 7.614 -0.891 1.00 0.00 H new ATOM 0 HE2 LYS X 3 63.817 6.115 -1.987 1.00 0.00 H new ATOM 0 HE3 LYS X 3 65.044 7.355 -2.155 1.00 0.00 H new ATOM 0 HZ1 LYS X 3 65.561 5.853 -0.326 1.00 0.00 H new ATOM 0 HZ2 LYS X 3 65.275 7.417 0.270 1.00 0.00 H new ATOM 0 HZ3 LYS X 3 64.086 6.215 0.432 1.00 0.00 H new ATOM 59 N GLU X 4 60.571 10.586 -4.041 1.00 0.00 N ATOM 60 CA GLU X 4 59.423 11.372 -3.608 1.00 0.00 C ATOM 61 C GLU X 4 58.710 10.675 -2.452 1.00 0.00 C ATOM 62 O GLU X 4 57.512 10.401 -2.523 1.00 0.00 O ATOM 63 CB GLU X 4 58.452 11.570 -4.780 1.00 0.00 C ATOM 64 CG GLU X 4 57.463 12.696 -4.457 1.00 0.00 C ATOM 65 CD GLU X 4 56.541 12.926 -5.656 1.00 0.00 C ATOM 66 OE1 GLU X 4 55.546 13.613 -5.490 1.00 0.00 O ATOM 67 OE2 GLU X 4 56.844 12.410 -6.720 1.00 0.00 O ATOM 0 H GLU X 4 61.451 11.101 -4.075 1.00 0.00 H new ATOM 0 HA GLU X 4 59.773 12.346 -3.267 1.00 0.00 H new ATOM 0 HB2 GLU X 4 59.007 11.811 -5.686 1.00 0.00 H new ATOM 0 HB3 GLU X 4 57.911 10.644 -4.975 1.00 0.00 H new ATOM 0 HG2 GLU X 4 56.875 12.436 -3.577 1.00 0.00 H new ATOM 0 HG3 GLU X 4 58.004 13.612 -4.220 1.00 0.00 H new ATOM 74 N LYS X 5 59.455 10.390 -1.389 1.00 0.00 N ATOM 75 CA LYS X 5 58.881 9.726 -0.225 1.00 0.00 C ATOM 76 C LYS X 5 58.221 8.417 -0.629 1.00 0.00 C ATOM 77 O LYS X 5 57.276 7.965 0.017 1.00 0.00 O ATOM 78 CB LYS X 5 57.834 10.636 0.416 1.00 0.00 C ATOM 79 CG LYS X 5 58.392 12.057 0.565 1.00 0.00 C ATOM 80 CD LYS X 5 59.721 12.029 1.337 1.00 0.00 C ATOM 81 CE LYS X 5 60.049 13.432 1.860 1.00 0.00 C ATOM 82 NZ LYS X 5 61.408 13.429 2.472 1.00 0.00 N ATOM 0 H LYS X 5 60.449 10.606 -1.309 1.00 0.00 H new ATOM 0 HA LYS X 5 59.681 9.516 0.486 1.00 0.00 H new ATOM 0 HB2 LYS X 5 56.932 10.653 -0.196 1.00 0.00 H new ATOM 0 HB3 LYS X 5 57.549 10.244 1.393 1.00 0.00 H new ATOM 0 HG2 LYS X 5 58.544 12.500 -0.419 1.00 0.00 H new ATOM 0 HG3 LYS X 5 57.672 12.685 1.090 1.00 0.00 H new ATOM 0 HD2 LYS X 5 59.654 11.328 2.169 1.00 0.00 H new ATOM 0 HD3 LYS X 5 60.522 11.677 0.687 1.00 0.00 H new ATOM 0 HE2 LYS X 5 60.007 14.155 1.045 1.00 0.00 H new ATOM 0 HE3 LYS X 5 59.307 13.740 2.597 1.00 0.00 H new ATOM 0 HZ1 LYS X 5 61.631 14.381 2.827 1.00 0.00 H new ATOM 0 HZ2 LYS X 5 61.432 12.751 3.260 1.00 0.00 H new ATOM 0 HZ3 LYS X 5 62.110 13.153 1.756 1.00 0.00 H new ATOM 96 N ILE X 6 58.705 7.817 -1.708 1.00 0.00 N ATOM 97 CA ILE X 6 58.126 6.571 -2.188 1.00 0.00 C ATOM 98 C ILE X 6 56.620 6.756 -2.370 1.00 0.00 C ATOM 99 O ILE X 6 55.834 5.846 -2.114 1.00 0.00 O ATOM 100 CB ILE X 6 58.392 5.412 -1.192 1.00 0.00 C ATOM 101 CG1 ILE X 6 59.821 5.538 -0.643 1.00 0.00 C ATOM 102 CG2 ILE X 6 58.231 4.058 -1.903 1.00 0.00 C ATOM 103 CD1 ILE X 6 60.136 4.353 0.276 1.00 0.00 C ATOM 0 H ILE X 6 59.487 8.168 -2.261 1.00 0.00 H new ATOM 0 HA ILE X 6 58.591 6.314 -3.140 1.00 0.00 H new ATOM 0 HB ILE X 6 57.675 5.468 -0.373 1.00 0.00 H new ATOM 0 HG12 ILE X 6 60.534 5.570 -1.467 1.00 0.00 H new ATOM 0 HG13 ILE X 6 59.927 6.473 -0.093 1.00 0.00 H new ATOM 0 HG21 ILE X 6 58.420 3.251 -1.195 1.00 0.00 H new ATOM 0 HG22 ILE X 6 57.217 3.970 -2.292 1.00 0.00 H new ATOM 0 HG23 ILE X 6 58.942 3.993 -2.726 1.00 0.00 H new ATOM 0 HD11 ILE X 6 61.151 4.451 0.661 1.00 0.00 H new ATOM 0 HD12 ILE X 6 59.432 4.341 1.108 1.00 0.00 H new ATOM 0 HD13 ILE X 6 60.049 3.423 -0.286 1.00 0.00 H new ATOM 115 N ARG X 7 56.242 7.966 -2.792 1.00 0.00 N ATOM 116 CA ARG X 7 54.840 8.323 -3.002 1.00 0.00 C ATOM 117 C ARG X 7 54.114 8.410 -1.672 1.00 0.00 C ATOM 118 O ARG X 7 53.061 7.800 -1.493 1.00 0.00 O ATOM 119 CB ARG X 7 54.119 7.310 -3.904 1.00 0.00 C ATOM 120 CG ARG X 7 54.947 7.051 -5.167 1.00 0.00 C ATOM 121 CD ARG X 7 54.223 6.036 -6.053 1.00 0.00 C ATOM 122 NE ARG X 7 52.838 6.513 -6.326 1.00 0.00 N ATOM 123 CZ ARG X 7 52.079 5.866 -7.168 1.00 0.00 C ATOM 124 NH1 ARG X 7 51.937 4.574 -7.058 1.00 0.00 N ATOM 125 NH2 ARG X 7 51.463 6.511 -8.121 1.00 0.00 N ATOM 0 H ARG X 7 56.897 8.721 -2.996 1.00 0.00 H new ATOM 0 HA ARG X 7 54.827 9.293 -3.498 1.00 0.00 H new ATOM 0 HB2 ARG X 7 53.963 6.376 -3.364 1.00 0.00 H new ATOM 0 HB3 ARG X 7 53.134 7.689 -4.176 1.00 0.00 H new ATOM 0 HG2 ARG X 7 55.099 7.982 -5.712 1.00 0.00 H new ATOM 0 HG3 ARG X 7 55.934 6.675 -4.897 1.00 0.00 H new ATOM 0 HD2 ARG X 7 54.765 5.903 -6.990 1.00 0.00 H new ATOM 0 HD3 ARG X 7 54.194 5.064 -5.561 1.00 0.00 H new ATOM 0 HE ARG X 7 52.483 7.345 -5.855 1.00 0.00 H new ATOM 0 HH11 ARG X 7 52.419 4.069 -6.314 1.00 0.00 H new ATOM 0 HH12 ARG X 7 51.344 4.068 -7.716 1.00 0.00 H new ATOM 0 HH21 ARG X 7 51.575 7.521 -8.208 1.00 0.00 H new ATOM 0 HH22 ARG X 7 50.870 6.005 -8.779 1.00 0.00 H new ATOM 139 N LYS X 8 54.679 9.172 -0.742 1.00 0.00 N ATOM 140 CA LYS X 8 54.059 9.321 0.563 1.00 0.00 C ATOM 141 C LYS X 8 53.935 8.003 1.271 1.00 0.00 C ATOM 142 O LYS X 8 54.714 7.079 1.041 1.00 0.00 O ATOM 143 CB LYS X 8 52.721 9.987 0.434 1.00 0.00 C ATOM 144 CG LYS X 8 52.827 11.215 -0.489 1.00 0.00 C ATOM 145 CD LYS X 8 53.902 12.182 0.032 1.00 0.00 C ATOM 146 CE LYS X 8 53.713 13.565 -0.603 1.00 0.00 C ATOM 147 NZ LYS X 8 54.738 14.502 -0.064 1.00 0.00 N ATOM 0 H LYS X 8 55.551 9.687 -0.866 1.00 0.00 H new ATOM 0 HA LYS X 8 54.706 9.955 1.169 1.00 0.00 H new ATOM 0 HB2 LYS X 8 51.993 9.282 0.032 1.00 0.00 H new ATOM 0 HB3 LYS X 8 52.361 10.291 1.417 1.00 0.00 H new ATOM 0 HG2 LYS X 8 53.074 10.897 -1.502 1.00 0.00 H new ATOM 0 HG3 LYS X 8 51.864 11.724 -0.541 1.00 0.00 H new ATOM 0 HD2 LYS X 8 53.839 12.259 1.117 1.00 0.00 H new ATOM 0 HD3 LYS X 8 54.894 11.797 -0.203 1.00 0.00 H new ATOM 0 HE2 LYS X 8 53.803 13.495 -1.687 1.00 0.00 H new ATOM 0 HE3 LYS X 8 52.713 13.941 -0.390 1.00 0.00 H new ATOM 0 HZ1 LYS X 8 54.611 15.440 -0.494 1.00 0.00 H new ATOM 0 HZ2 LYS X 8 54.632 14.577 0.968 1.00 0.00 H new ATOM 0 HZ3 LYS X 8 55.688 14.144 -0.289 1.00 0.00 H new ATOM 161 N LYS X 9 52.942 7.924 2.124 1.00 0.00 N ATOM 162 CA LYS X 9 52.673 6.734 2.878 1.00 0.00 C ATOM 163 C LYS X 9 51.239 6.800 3.106 1.00 0.00 C ATOM 164 O LYS X 9 50.789 7.369 4.099 1.00 0.00 O ATOM 165 CB LYS X 9 53.431 6.689 4.216 1.00 0.00 C ATOM 166 CG LYS X 9 54.943 6.481 4.003 1.00 0.00 C ATOM 167 CD LYS X 9 55.225 5.087 3.407 1.00 0.00 C ATOM 168 CE LYS X 9 56.682 4.693 3.672 1.00 0.00 C ATOM 169 NZ LYS X 9 56.880 4.479 5.135 1.00 0.00 N ATOM 0 H LYS X 9 52.297 8.691 2.312 1.00 0.00 H new ATOM 0 HA LYS X 9 52.997 5.839 2.348 1.00 0.00 H new ATOM 0 HB2 LYS X 9 53.264 7.618 4.761 1.00 0.00 H new ATOM 0 HB3 LYS X 9 53.035 5.882 4.832 1.00 0.00 H new ATOM 0 HG2 LYS X 9 55.330 7.252 3.337 1.00 0.00 H new ATOM 0 HG3 LYS X 9 55.467 6.588 4.953 1.00 0.00 H new ATOM 0 HD2 LYS X 9 54.554 4.350 3.848 1.00 0.00 H new ATOM 0 HD3 LYS X 9 55.030 5.094 2.335 1.00 0.00 H new ATOM 0 HE2 LYS X 9 56.930 3.784 3.124 1.00 0.00 H new ATOM 0 HE3 LYS X 9 57.352 5.474 3.314 1.00 0.00 H new ATOM 0 HZ1 LYS X 9 57.647 3.793 5.285 1.00 0.00 H new ATOM 0 HZ2 LYS X 9 57.129 5.382 5.587 1.00 0.00 H new ATOM 0 HZ3 LYS X 9 56.002 4.113 5.554 1.00 0.00 H new ATOM 183 N LEU X 10 50.491 6.349 2.107 1.00 0.00 N ATOM 184 CA LEU X 10 49.091 6.528 2.205 1.00 0.00 C ATOM 185 C LEU X 10 48.921 7.934 2.159 1.00 0.00 C ATOM 186 O LEU X 10 48.338 8.457 3.008 1.00 0.00 O ATOM 187 CB LEU X 10 48.509 5.850 3.467 1.00 0.00 C ATOM 188 CG LEU X 10 49.122 4.451 3.648 1.00 0.00 C ATOM 189 CD1 LEU X 10 48.554 3.814 4.916 1.00 0.00 C ATOM 190 CD2 LEU X 10 48.771 3.574 2.444 1.00 0.00 C ATOM 0 H LEU X 10 50.830 5.881 1.267 1.00 0.00 H new ATOM 0 HA LEU X 10 48.535 6.047 1.400 1.00 0.00 H new ATOM 0 HB2 LEU X 10 48.715 6.462 4.345 1.00 0.00 H new ATOM 0 HB3 LEU X 10 47.425 5.772 3.380 1.00 0.00 H new ATOM 0 HG LEU X 10 50.205 4.538 3.729 1.00 0.00 H new ATOM 0 HD11 LEU X 10 48.985 2.822 5.049 1.00 0.00 H new ATOM 0 HD12 LEU X 10 48.800 4.435 5.777 1.00 0.00 H new ATOM 0 HD13 LEU X 10 47.471 3.730 4.827 1.00 0.00 H new ATOM 0 HD21 LEU X 10 49.207 2.584 2.576 1.00 0.00 H new ATOM 0 HD22 LEU X 10 47.688 3.486 2.362 1.00 0.00 H new ATOM 0 HD23 LEU X 10 49.168 4.027 1.536 1.00 0.00 H new ATOM 202 N LYS X 11 49.488 8.524 1.086 1.00 0.00 N ATOM 203 CA LYS X 11 49.389 9.924 0.822 1.00 0.00 C ATOM 204 C LYS X 11 48.565 10.657 1.829 1.00 0.00 C ATOM 205 O LYS X 11 47.514 11.241 1.572 1.00 0.00 O ATOM 206 CB LYS X 11 49.050 10.194 -0.666 1.00 0.00 C ATOM 207 CG LYS X 11 50.014 9.450 -1.629 1.00 0.00 C ATOM 208 CD LYS X 11 49.354 9.216 -2.996 1.00 0.00 C ATOM 209 CE LYS X 11 50.306 8.419 -3.888 1.00 0.00 C ATOM 210 NZ LYS X 11 49.607 8.041 -5.148 1.00 0.00 N ATOM 0 H LYS X 11 50.027 8.012 0.388 1.00 0.00 H new ATOM 0 HA LYS X 11 50.375 10.367 0.964 1.00 0.00 H new ATOM 0 HB2 LYS X 11 48.025 9.881 -0.866 1.00 0.00 H new ATOM 0 HB3 LYS X 11 49.100 11.265 -0.860 1.00 0.00 H new ATOM 0 HG2 LYS X 11 50.927 10.032 -1.757 1.00 0.00 H new ATOM 0 HG3 LYS X 11 50.304 8.494 -1.193 1.00 0.00 H new ATOM 0 HD2 LYS X 11 48.416 8.675 -2.872 1.00 0.00 H new ATOM 0 HD3 LYS X 11 49.112 10.170 -3.464 1.00 0.00 H new ATOM 0 HE2 LYS X 11 51.191 9.013 -4.115 1.00 0.00 H new ATOM 0 HE3 LYS X 11 50.647 7.525 -3.366 1.00 0.00 H new ATOM 0 HZ1 LYS X 11 50.254 7.499 -5.755 1.00 0.00 H new ATOM 0 HZ2 LYS X 11 48.775 7.459 -4.922 1.00 0.00 H new ATOM 0 HZ3 LYS X 11 49.303 8.901 -5.648 1.00 0.00 H new ATOM 224 N ASN X 12 49.117 10.513 3.031 1.00 0.00 N ATOM 225 CA ASN X 12 48.539 11.041 4.249 1.00 0.00 C ATOM 226 C ASN X 12 47.542 10.004 4.764 1.00 0.00 C ATOM 227 O ASN X 12 47.464 9.700 5.954 1.00 0.00 O ATOM 228 CB ASN X 12 47.978 12.455 4.068 1.00 0.00 C ATOM 229 CG ASN X 12 48.967 13.287 3.251 1.00 0.00 C ATOM 230 OD1 ASN X 12 48.580 14.213 2.567 1.00 0.00 O ATOM 231 ND2 ASN X 12 50.239 12.995 3.294 1.00 0.00 N ATOM 0 H ASN X 12 49.995 10.016 3.181 1.00 0.00 H new ATOM 0 HA ASN X 12 49.301 11.189 5.014 1.00 0.00 H new ATOM 0 HB2 ASN X 12 47.013 12.415 3.562 1.00 0.00 H new ATOM 0 HB3 ASN X 12 47.809 12.919 5.040 1.00 0.00 H new ATOM 0 HD21 ASN X 12 50.907 13.544 2.753 1.00 0.00 H new ATOM 0 HD22 ASN X 12 50.565 12.217 3.868 1.00 0.00 H new ATOM 238 N GLU X 13 46.923 9.359 3.780 1.00 0.00 N ATOM 239 CA GLU X 13 46.063 8.209 3.961 1.00 0.00 C ATOM 240 C GLU X 13 45.763 7.613 2.549 1.00 0.00 C ATOM 241 O GLU X 13 44.857 6.798 2.448 1.00 0.00 O ATOM 242 CB GLU X 13 44.763 8.495 4.774 1.00 0.00 C ATOM 243 CG GLU X 13 44.692 7.593 6.019 1.00 0.00 C ATOM 244 CD GLU X 13 43.369 7.834 6.750 1.00 0.00 C ATOM 245 OE1 GLU X 13 42.465 8.373 6.134 1.00 0.00 O ATOM 246 OE2 GLU X 13 43.284 7.474 7.913 1.00 0.00 O ATOM 0 H GLU X 13 47.014 9.638 2.803 1.00 0.00 H new ATOM 0 HA GLU X 13 46.589 7.482 4.580 1.00 0.00 H new ATOM 0 HB2 GLU X 13 44.739 9.542 5.075 1.00 0.00 H new ATOM 0 HB3 GLU X 13 43.889 8.325 4.145 1.00 0.00 H new ATOM 0 HG2 GLU X 13 44.773 6.546 5.727 1.00 0.00 H new ATOM 0 HG3 GLU X 13 45.530 7.805 6.683 1.00 0.00 H new ATOM 253 N ILE X 14 46.542 8.023 1.457 1.00 0.00 N ATOM 254 CA ILE X 14 46.352 7.546 0.095 1.00 0.00 C ATOM 255 C ILE X 14 45.978 8.759 -0.699 1.00 0.00 C ATOM 256 O ILE X 14 45.711 8.660 -1.889 1.00 0.00 O ATOM 257 CB ILE X 14 45.323 6.389 -0.121 1.00 0.00 C ATOM 258 CG1 ILE X 14 45.841 5.084 0.546 1.00 0.00 C ATOM 259 CG2 ILE X 14 45.124 6.137 -1.643 1.00 0.00 C ATOM 260 CD1 ILE X 14 44.669 4.176 0.940 1.00 0.00 C ATOM 0 H ILE X 14 47.306 8.693 1.546 1.00 0.00 H new ATOM 0 HA ILE X 14 47.280 7.071 -0.224 1.00 0.00 H new ATOM 0 HB ILE X 14 44.374 6.676 0.331 1.00 0.00 H new ATOM 0 HG12 ILE X 14 46.502 4.556 -0.141 1.00 0.00 H new ATOM 0 HG13 ILE X 14 46.430 5.330 1.429 1.00 0.00 H new ATOM 0 HG21 ILE X 14 44.406 5.330 -1.787 1.00 0.00 H new ATOM 0 HG22 ILE X 14 44.749 7.045 -2.116 1.00 0.00 H new ATOM 0 HG23 ILE X 14 46.077 5.860 -2.094 1.00 0.00 H new ATOM 0 HD11 ILE X 14 45.053 3.268 1.405 1.00 0.00 H new ATOM 0 HD12 ILE X 14 44.024 4.700 1.645 1.00 0.00 H new ATOM 0 HD13 ILE X 14 44.097 3.914 0.050 1.00 0.00 H new ATOM 272 N LYS X 15 46.110 9.952 -0.026 1.00 0.00 N ATOM 273 CA LYS X 15 45.907 11.256 -0.704 1.00 0.00 C ATOM 274 C LYS X 15 45.307 12.245 0.120 1.00 0.00 C ATOM 275 O LYS X 15 44.165 12.103 0.518 1.00 0.00 O ATOM 276 CB LYS X 15 45.080 11.178 -1.980 1.00 0.00 C ATOM 277 CG LYS X 15 45.952 10.846 -3.227 1.00 0.00 C ATOM 278 CD LYS X 15 46.204 12.116 -4.059 1.00 0.00 C ATOM 279 CE LYS X 15 47.201 11.813 -5.188 1.00 0.00 C ATOM 280 NZ LYS X 15 46.960 10.440 -5.711 1.00 0.00 N ATOM 0 H LYS X 15 46.351 10.024 0.963 1.00 0.00 H new ATOM 0 HA LYS X 15 46.929 11.544 -0.950 1.00 0.00 H new ATOM 0 HB2 LYS X 15 44.309 10.416 -1.865 1.00 0.00 H new ATOM 0 HB3 LYS X 15 44.569 12.128 -2.138 1.00 0.00 H new ATOM 0 HG2 LYS X 15 46.902 10.417 -2.910 1.00 0.00 H new ATOM 0 HG3 LYS X 15 45.452 10.096 -3.839 1.00 0.00 H new ATOM 0 HD2 LYS X 15 45.266 12.478 -4.479 1.00 0.00 H new ATOM 0 HD3 LYS X 15 46.595 12.908 -3.420 1.00 0.00 H new ATOM 0 HE2 LYS X 15 47.091 12.543 -5.990 1.00 0.00 H new ATOM 0 HE3 LYS X 15 48.223 11.898 -4.817 1.00 0.00 H new ATOM 0 HZ1 LYS X 15 47.360 10.358 -6.667 1.00 0.00 H new ATOM 0 HZ2 LYS X 15 47.414 9.745 -5.085 1.00 0.00 H new ATOM 0 HZ3 LYS X 15 45.937 10.257 -5.747 1.00 0.00 H new ATOM 294 N LYS X 16 46.072 13.331 0.357 1.00 0.00 N ATOM 295 CA LYS X 16 45.554 14.409 1.154 1.00 0.00 C ATOM 296 C LYS X 16 45.082 13.797 2.463 1.00 0.00 C ATOM 297 O LYS X 16 44.796 14.471 3.445 1.00 0.00 O ATOM 298 CB LYS X 16 44.383 14.907 0.369 1.00 0.00 C ATOM 299 CG LYS X 16 43.716 16.114 1.041 1.00 0.00 C ATOM 300 CD LYS X 16 44.734 17.272 1.198 1.00 0.00 C ATOM 301 CE LYS X 16 44.011 18.626 1.244 1.00 0.00 C ATOM 302 NZ LYS X 16 43.218 18.812 -0.005 1.00 0.00 N ATOM 0 H LYS X 16 47.022 13.463 0.009 1.00 0.00 H new ATOM 0 HA LYS X 16 46.267 15.206 1.366 1.00 0.00 H new ATOM 0 HB2 LYS X 16 44.709 15.184 -0.634 1.00 0.00 H new ATOM 0 HB3 LYS X 16 43.654 14.105 0.257 1.00 0.00 H new ATOM 0 HG2 LYS X 16 42.866 16.446 0.446 1.00 0.00 H new ATOM 0 HG3 LYS X 16 43.328 15.827 2.018 1.00 0.00 H new ATOM 0 HD2 LYS X 16 45.314 17.132 2.110 1.00 0.00 H new ATOM 0 HD3 LYS X 16 45.439 17.258 0.367 1.00 0.00 H new ATOM 0 HE2 LYS X 16 43.355 18.670 2.113 1.00 0.00 H new ATOM 0 HE3 LYS X 16 44.736 19.433 1.350 1.00 0.00 H new ATOM 0 HZ1 LYS X 16 43.156 19.826 -0.229 1.00 0.00 H new ATOM 0 HZ2 LYS X 16 43.683 18.312 -0.789 1.00 0.00 H new ATOM 0 HZ3 LYS X 16 42.261 18.428 0.131 1.00 0.00 H new ATOM 316 N LYS X 17 45.018 12.472 2.328 1.00 0.00 N ATOM 317 CA LYS X 17 44.589 11.480 3.344 1.00 0.00 C ATOM 318 C LYS X 17 43.552 10.465 2.768 1.00 0.00 C ATOM 319 O LYS X 17 42.691 10.091 3.488 1.00 0.00 O ATOM 320 CB LYS X 17 44.005 12.140 4.644 1.00 0.00 C ATOM 321 CG LYS X 17 45.126 12.566 5.626 1.00 0.00 C ATOM 322 CD LYS X 17 44.529 12.867 7.025 1.00 0.00 C ATOM 323 CE LYS X 17 44.473 11.588 7.876 1.00 0.00 C ATOM 324 NZ LYS X 17 45.859 11.106 8.136 1.00 0.00 N ATOM 0 H LYS X 17 45.280 12.022 1.451 1.00 0.00 H new ATOM 0 HA LYS X 17 45.498 10.946 3.619 1.00 0.00 H new ATOM 0 HB2 LYS X 17 43.409 13.011 4.373 1.00 0.00 H new ATOM 0 HB3 LYS X 17 43.335 11.437 5.139 1.00 0.00 H new ATOM 0 HG2 LYS X 17 45.871 11.774 5.704 1.00 0.00 H new ATOM 0 HG3 LYS X 17 45.638 13.449 5.244 1.00 0.00 H new ATOM 0 HD2 LYS X 17 45.134 13.620 7.530 1.00 0.00 H new ATOM 0 HD3 LYS X 17 43.527 13.283 6.917 1.00 0.00 H new ATOM 0 HE2 LYS X 17 43.962 11.787 8.818 1.00 0.00 H new ATOM 0 HE3 LYS X 17 43.899 10.819 7.359 1.00 0.00 H new ATOM 0 HZ1 LYS X 17 45.860 10.485 8.970 1.00 0.00 H new ATOM 0 HZ2 LYS X 17 46.203 10.577 7.310 1.00 0.00 H new ATOM 0 HZ3 LYS X 17 46.483 11.920 8.310 1.00 0.00 H new ATOM 338 N TRP X 18 43.704 10.047 1.482 1.00 0.00 N ATOM 339 CA TRP X 18 42.858 9.122 0.684 1.00 0.00 C ATOM 340 C TRP X 18 41.983 9.851 -0.194 1.00 0.00 C ATOM 341 O TRP X 18 40.878 9.425 -0.431 1.00 0.00 O ATOM 342 CB TRP X 18 42.142 7.918 1.375 1.00 0.00 C ATOM 343 CG TRP X 18 41.955 6.735 0.449 1.00 0.00 C ATOM 344 CD1 TRP X 18 41.998 6.760 -0.911 1.00 0.00 C ATOM 345 CD2 TRP X 18 41.649 5.357 0.817 1.00 0.00 C ATOM 346 NE1 TRP X 18 41.764 5.483 -1.393 1.00 0.00 N ATOM 347 CE2 TRP X 18 41.542 4.582 -0.374 1.00 0.00 C ATOM 348 CE3 TRP X 18 41.465 4.701 2.062 1.00 0.00 C ATOM 349 CZ2 TRP X 18 41.260 3.206 -0.332 1.00 0.00 C ATOM 350 CZ3 TRP X 18 41.180 3.316 2.108 1.00 0.00 C ATOM 351 CH2 TRP X 18 41.078 2.571 0.912 1.00 0.00 C ATOM 0 H TRP X 18 44.494 10.380 0.929 1.00 0.00 H new ATOM 0 HA TRP X 18 43.616 8.576 0.122 1.00 0.00 H new ATOM 0 HB2 TRP X 18 42.723 7.606 2.243 1.00 0.00 H new ATOM 0 HB3 TRP X 18 41.169 8.243 1.743 1.00 0.00 H new ATOM 0 HD1 TRP X 18 42.185 7.635 -1.517 1.00 0.00 H new ATOM 0 HE1 TRP X 18 41.757 5.239 -2.383 1.00 0.00 H new ATOM 0 HE3 TRP X 18 41.543 5.263 2.981 1.00 0.00 H new ATOM 0 HZ2 TRP X 18 41.183 2.639 -1.248 1.00 0.00 H new ATOM 0 HZ3 TRP X 18 41.040 2.827 3.061 1.00 0.00 H new ATOM 0 HH2 TRP X 18 40.860 1.514 0.952 1.00 0.00 H new ATOM 362 N ARG X 19 42.473 11.022 -0.646 1.00 0.00 N ATOM 363 CA ARG X 19 41.671 11.878 -1.397 1.00 0.00 C ATOM 364 C ARG X 19 40.930 12.326 -0.214 1.00 0.00 C ATOM 365 O ARG X 19 39.820 11.948 0.013 1.00 0.00 O ATOM 366 CB ARG X 19 40.793 11.182 -2.423 1.00 0.00 C ATOM 367 CG ARG X 19 41.620 10.276 -3.352 1.00 0.00 C ATOM 368 CD ARG X 19 42.357 11.125 -4.394 1.00 0.00 C ATOM 369 NE ARG X 19 43.128 10.232 -5.305 1.00 0.00 N ATOM 370 CZ ARG X 19 43.599 10.697 -6.430 1.00 0.00 C ATOM 371 NH1 ARG X 19 44.150 9.886 -7.291 1.00 0.00 N ATOM 372 NH2 ARG X 19 43.518 11.973 -6.694 1.00 0.00 N ATOM 0 H ARG X 19 43.423 11.355 -0.481 1.00 0.00 H new ATOM 0 HA ARG X 19 42.157 12.612 -2.039 1.00 0.00 H new ATOM 0 HB2 ARG X 19 40.036 10.587 -1.912 1.00 0.00 H new ATOM 0 HB3 ARG X 19 40.264 11.928 -3.017 1.00 0.00 H new ATOM 0 HG2 ARG X 19 42.337 9.700 -2.767 1.00 0.00 H new ATOM 0 HG3 ARG X 19 40.967 9.560 -3.851 1.00 0.00 H new ATOM 0 HD2 ARG X 19 41.644 11.718 -4.966 1.00 0.00 H new ATOM 0 HD3 ARG X 19 43.029 11.826 -3.899 1.00 0.00 H new ATOM 0 HE ARG X 19 43.288 9.258 -5.049 1.00 0.00 H new ATOM 0 HH11 ARG X 19 44.213 8.889 -7.085 1.00 0.00 H new ATOM 0 HH12 ARG X 19 44.518 10.249 -8.170 1.00 0.00 H new ATOM 0 HH21 ARG X 19 43.087 12.607 -6.021 1.00 0.00 H new ATOM 0 HH22 ARG X 19 43.886 12.336 -7.573 1.00 0.00 H new ATOM 386 N LYS X 20 41.771 12.906 0.621 1.00 0.00 N ATOM 387 CA LYS X 20 41.574 13.334 1.990 1.00 0.00 C ATOM 388 C LYS X 20 41.088 12.321 2.886 1.00 0.00 C ATOM 389 O LYS X 20 40.877 12.613 4.052 1.00 0.00 O ATOM 390 CB LYS X 20 40.851 14.653 2.210 1.00 0.00 C ATOM 391 CG LYS X 20 41.185 15.282 3.604 1.00 0.00 C ATOM 392 CD LYS X 20 41.010 16.809 3.561 1.00 0.00 C ATOM 393 CE LYS X 20 41.480 17.417 4.884 1.00 0.00 C ATOM 394 NZ LYS X 20 40.549 17.015 5.975 1.00 0.00 N ATOM 0 H LYS X 20 42.723 13.112 0.317 1.00 0.00 H new ATOM 0 HA LYS X 20 42.610 13.537 2.261 1.00 0.00 H new ATOM 0 HB2 LYS X 20 41.127 15.353 1.421 1.00 0.00 H new ATOM 0 HB3 LYS X 20 39.775 14.494 2.133 1.00 0.00 H new ATOM 0 HG2 LYS X 20 40.533 14.857 4.367 1.00 0.00 H new ATOM 0 HG3 LYS X 20 42.209 15.035 3.885 1.00 0.00 H new ATOM 0 HD2 LYS X 20 41.582 17.228 2.733 1.00 0.00 H new ATOM 0 HD3 LYS X 20 39.964 17.060 3.385 1.00 0.00 H new ATOM 0 HE2 LYS X 20 42.491 17.080 5.112 1.00 0.00 H new ATOM 0 HE3 LYS X 20 41.516 18.503 4.804 1.00 0.00 H new ATOM 0 HZ1 LYS X 20 40.744 17.583 6.824 1.00 0.00 H new ATOM 0 HZ2 LYS X 20 39.568 17.174 5.670 1.00 0.00 H new ATOM 0 HZ3 LYS X 20 40.685 16.007 6.194 1.00 0.00 H new ATOM 408 N ALA X 21 40.944 11.156 2.344 1.00 0.00 N ATOM 409 CA ALA X 21 40.405 9.986 3.183 1.00 0.00 C ATOM 410 C ALA X 21 39.247 9.522 2.476 1.00 0.00 C ATOM 411 O ALA X 21 38.180 9.282 3.044 1.00 0.00 O ATOM 412 CB ALA X 21 39.926 10.404 4.568 1.00 0.00 C ATOM 0 H ALA X 21 41.163 10.932 1.373 1.00 0.00 H new ATOM 0 HA ALA X 21 41.200 9.252 3.317 1.00 0.00 H new ATOM 0 HB1 ALA X 21 39.559 9.530 5.105 1.00 0.00 H new ATOM 0 HB2 ALA X 21 40.754 10.848 5.121 1.00 0.00 H new ATOM 0 HB3 ALA X 21 39.122 11.134 4.470 1.00 0.00 H new ATOM 418 N VAL X 22 39.385 9.660 1.191 1.00 0.00 N ATOM 419 CA VAL X 22 38.295 9.529 0.403 1.00 0.00 C ATOM 420 C VAL X 22 37.626 10.797 0.851 1.00 0.00 C ATOM 421 O VAL X 22 36.420 10.930 0.653 1.00 0.00 O ATOM 422 CB VAL X 22 37.400 8.270 0.669 1.00 0.00 C ATOM 423 CG1 VAL X 22 36.523 8.006 -0.563 1.00 0.00 C ATOM 424 CG2 VAL X 22 38.288 7.037 0.933 1.00 0.00 C ATOM 0 H VAL X 22 40.260 9.863 0.708 1.00 0.00 H new ATOM 0 HA VAL X 22 38.507 9.390 -0.657 1.00 0.00 H new ATOM 0 HB VAL X 22 36.773 8.453 1.542 1.00 0.00 H new ATOM 0 HG11 VAL X 22 35.898 7.131 -0.384 1.00 0.00 H new ATOM 0 HG12 VAL X 22 35.889 8.873 -0.751 1.00 0.00 H new ATOM 0 HG13 VAL X 22 37.158 7.827 -1.430 1.00 0.00 H new ATOM 0 HG21 VAL X 22 37.657 6.167 1.117 1.00 0.00 H new ATOM 0 HG22 VAL X 22 38.919 6.851 0.064 1.00 0.00 H new ATOM 0 HG23 VAL X 22 38.916 7.221 1.805 1.00 0.00 H new ATOM 434 N ILE X 23 38.451 11.807 1.514 1.00 0.00 N ATOM 435 CA ILE X 23 37.665 13.029 1.914 1.00 0.00 C ATOM 436 C ILE X 23 37.854 14.061 0.854 1.00 0.00 C ATOM 437 O ILE X 23 36.909 14.718 0.417 1.00 0.00 O ATOM 438 CB ILE X 23 37.823 13.525 3.399 1.00 0.00 C ATOM 439 CG1 ILE X 23 36.954 12.631 4.348 1.00 0.00 C ATOM 440 CG2 ILE X 23 37.396 15.005 3.529 1.00 0.00 C ATOM 441 CD1 ILE X 23 35.484 13.094 4.423 1.00 0.00 C ATOM 0 H ILE X 23 39.449 11.776 1.724 1.00 0.00 H new ATOM 0 HA ILE X 23 36.612 12.753 1.960 1.00 0.00 H new ATOM 0 HB ILE X 23 38.872 13.444 3.685 1.00 0.00 H new ATOM 0 HG12 ILE X 23 36.988 11.599 3.999 1.00 0.00 H new ATOM 0 HG13 ILE X 23 37.386 12.644 5.349 1.00 0.00 H new ATOM 0 HG21 ILE X 23 37.513 15.328 4.563 1.00 0.00 H new ATOM 0 HG22 ILE X 23 38.021 15.622 2.883 1.00 0.00 H new ATOM 0 HG23 ILE X 23 36.353 15.110 3.232 1.00 0.00 H new ATOM 0 HD11 ILE X 23 34.930 12.438 5.095 1.00 0.00 H new ATOM 0 HD12 ILE X 23 35.443 14.116 4.799 1.00 0.00 H new ATOM 0 HD13 ILE X 23 35.039 13.055 3.429 1.00 0.00 H new ATOM 453 N ALA X 24 39.052 14.050 0.308 1.00 0.00 N ATOM 454 CA ALA X 24 39.320 14.847 -0.877 1.00 0.00 C ATOM 455 C ALA X 24 38.583 14.200 -1.934 1.00 0.00 C ATOM 456 O ALA X 24 38.036 14.752 -2.887 1.00 0.00 O ATOM 457 CB ALA X 24 40.789 15.132 -1.285 1.00 0.00 C ATOM 0 H ALA X 24 39.844 13.510 0.655 1.00 0.00 H new ATOM 0 HA ALA X 24 39.005 15.866 -0.651 1.00 0.00 H new ATOM 0 HB1 ALA X 24 40.804 15.739 -2.190 1.00 0.00 H new ATOM 0 HB2 ALA X 24 41.293 15.668 -0.480 1.00 0.00 H new ATOM 0 HB3 ALA X 24 41.304 14.190 -1.472 1.00 0.00 H new ATOM 463 N TRP X 25 38.514 13.030 -1.588 1.00 0.00 N ATOM 464 CA TRP X 25 37.705 12.052 -2.351 1.00 0.00 C ATOM 465 C TRP X 25 38.022 12.090 -3.850 1.00 0.00 C ATOM 466 O TRP X 25 38.525 11.098 -4.350 1.00 0.00 O ATOM 467 CB TRP X 25 36.219 12.405 -2.176 1.00 0.00 C ATOM 468 CG TRP X 25 35.337 11.489 -2.987 1.00 0.00 C ATOM 469 CD1 TRP X 25 35.707 10.304 -3.547 1.00 0.00 C ATOM 470 CD2 TRP X 25 33.934 11.680 -3.337 1.00 0.00 C ATOM 471 NE1 TRP X 25 34.620 9.763 -4.212 1.00 0.00 N ATOM 472 CE2 TRP X 25 33.505 10.566 -4.116 1.00 0.00 C ATOM 473 CE3 TRP X 25 32.993 12.705 -3.057 1.00 0.00 C ATOM 474 CZ2 TRP X 25 32.189 10.471 -4.601 1.00 0.00 C ATOM 475 CZ3 TRP X 25 31.668 12.613 -3.543 1.00 0.00 C ATOM 476 CH2 TRP X 25 31.267 11.498 -4.314 1.00 0.00 C ATOM 477 OXT TRP X 25 37.598 13.034 -4.497 1.00 0.00 O ATOM 0 H TRP X 25 38.991 12.644 -0.773 1.00 0.00 H new ATOM 0 HA TRP X 25 37.937 11.057 -1.971 1.00 0.00 H new ATOM 0 HB2 TRP X 25 35.948 12.335 -1.123 1.00 0.00 H new ATOM 0 HB3 TRP X 25 36.051 13.438 -2.480 1.00 0.00 H new ATOM 0 HD1 TRP X 25 36.689 9.859 -3.483 1.00 0.00 H new ATOM 0 HE1 TRP X 25 34.642 8.875 -4.714 1.00 0.00 H new ATOM 0 HE3 TRP X 25 33.291 13.561 -2.469 1.00 0.00 H new ATOM 0 HZ2 TRP X 25 31.886 9.617 -5.189 1.00 0.00 H new ATOM 0 HZ3 TRP X 25 30.959 13.398 -3.324 1.00 0.00 H new ATOM 0 HH2 TRP X 25 30.254 11.433 -4.683 1.00 0.00 H new TER 488 TRP X 25