USER MOD reduce.3.24.130724 H: found=0, std=0, add=222, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 223 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 Single : A 13 LYS NZ :NH3+ 142:sc= 0.489 (180deg=-2.16!) USER MOD Single : A 15 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 16 SER OG : rot -62:sc= -0.411 USER MOD Single : A 18 SER OG : rot 180:sc= 0.00844 USER MOD Single : A 19 SER OG : rot -129:sc= 1.77 USER MOD Single : A 23 TYR OH : rot 0:sc= -0.23 USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 ASN : amide:sc= -5.41! C(o=-5.4!,f=-5.8!) USER MOD Single : A 27 HIS : no HD1:sc= -2.87! C(o=-2.9!,f=-3.2!) USER MOD Single : A 29 THR OG1 : rot 180:sc= 0 USER MOD Single : A 30 ASN : amide:sc= -0.0947 X(o=-0.095,f=-0.37) USER MOD Single : A 32 SER OG : rot -3:sc= -0.309 USER MOD Single : A 33 GLN : amide:sc= -2.12 K(o=-2.1,f=-4.4!) USER MOD ----------------------------------------------------------------- ATOM 57 N TRP A 11 8.481 4.692 -0.328 1.00 15.00 N ATOM 58 CA TRP A 11 7.406 3.704 -0.286 1.00 15.00 C ATOM 59 C TRP A 11 7.295 2.953 -1.612 1.00 15.00 C ATOM 60 O TRP A 11 7.448 3.541 -2.684 1.00 15.00 O ATOM 61 CB TRP A 11 6.079 4.403 0.040 1.00 15.00 C ATOM 62 CG TRP A 11 5.948 4.822 1.481 1.00 15.00 C ATOM 63 CD1 TRP A 11 6.806 5.606 2.203 1.00 15.00 C ATOM 64 CD2 TRP A 11 4.884 4.480 2.377 1.00 15.00 C ATOM 65 NE1 TRP A 11 6.345 5.760 3.486 1.00 15.00 N ATOM 66 CE2 TRP A 11 5.169 5.083 3.617 1.00 15.00 C ATOM 67 CE3 TRP A 11 3.721 3.721 2.252 1.00 15.00 C ATOM 68 CZ2 TRP A 11 4.335 4.948 4.721 1.00 15.00 C ATOM 69 CZ3 TRP A 11 2.893 3.590 3.349 1.00 15.00 C ATOM 70 CH2 TRP A 11 3.205 4.201 4.570 1.00 15.00 C ATOM 0 HA TRP A 11 7.635 2.976 0.492 1.00 15.00 H new ATOM 0 HB2 TRP A 11 5.978 5.283 -0.595 1.00 15.00 H new ATOM 0 HB3 TRP A 11 5.256 3.733 -0.210 1.00 15.00 H new ATOM 0 HD1 TRP A 11 7.716 6.041 1.818 1.00 15.00 H new ATOM 0 HE1 TRP A 11 6.807 6.294 4.222 1.00 15.00 H new ATOM 0 HE3 TRP A 11 3.473 3.245 1.315 1.00 15.00 H new ATOM 0 HZ2 TRP A 11 4.574 5.418 5.664 1.00 15.00 H new ATOM 0 HZ3 TRP A 11 1.989 3.006 3.264 1.00 15.00 H new ATOM 0 HH2 TRP A 11 2.536 4.078 5.409 1.00 15.00 H new ATOM 81 N GLU A 12 7.006 1.657 -1.539 1.00 15.00 N ATOM 82 CA GLU A 12 6.890 0.831 -2.735 1.00 15.00 C ATOM 83 C GLU A 12 5.466 0.822 -3.270 1.00 15.00 C ATOM 84 O GLU A 12 4.495 0.855 -2.509 1.00 15.00 O ATOM 85 CB GLU A 12 7.340 -0.620 -2.473 1.00 15.00 C ATOM 86 CG GLU A 12 7.058 -1.137 -1.073 1.00 15.00 C ATOM 87 CD GLU A 12 8.318 -1.458 -0.293 1.00 15.00 C ATOM 88 OE1 GLU A 12 9.107 -2.310 -0.761 1.00 15.00 O1- ATOM 89 OE2 GLU A 12 8.518 -0.874 0.798 1.00 15.00 O ATOM 0 H GLU A 12 6.848 1.157 -0.664 1.00 15.00 H new ATOM 0 HA GLU A 12 7.549 1.275 -3.481 1.00 15.00 H new ATOM 0 HB2 GLU A 12 6.845 -1.273 -3.192 1.00 15.00 H new ATOM 0 HB3 GLU A 12 8.411 -0.692 -2.662 1.00 15.00 H new ATOM 0 HG2 GLU A 12 6.479 -0.392 -0.527 1.00 15.00 H new ATOM 0 HG3 GLU A 12 6.441 -2.033 -1.140 1.00 15.00 H new ATOM 96 N LYS A 13 5.349 0.740 -4.585 1.00 15.00 N ATOM 97 CA LYS A 13 4.058 0.570 -5.217 1.00 15.00 C ATOM 98 C LYS A 13 3.765 -0.911 -5.353 1.00 15.00 C ATOM 99 O LYS A 13 4.367 -1.619 -6.165 1.00 15.00 O ATOM 100 CB LYS A 13 4.013 1.252 -6.583 1.00 15.00 C ATOM 101 CG LYS A 13 3.560 2.699 -6.529 1.00 15.00 C ATOM 102 CD LYS A 13 2.096 2.808 -6.129 1.00 15.00 C ATOM 103 CE LYS A 13 1.623 4.249 -6.162 1.00 15.00 C ATOM 104 NZ LYS A 13 0.150 4.365 -6.012 1.00 15.00 N1+ ATOM 0 H LYS A 13 6.135 0.789 -5.233 1.00 15.00 H new ATOM 0 HA LYS A 13 3.297 1.040 -4.594 1.00 15.00 H new ATOM 0 HB2 LYS A 13 5.004 1.208 -7.034 1.00 15.00 H new ATOM 0 HB3 LYS A 13 3.341 0.694 -7.235 1.00 15.00 H new ATOM 0 HG2 LYS A 13 4.175 3.248 -5.816 1.00 15.00 H new ATOM 0 HG3 LYS A 13 3.708 3.165 -7.503 1.00 15.00 H new ATOM 0 HD2 LYS A 13 1.486 2.207 -6.804 1.00 15.00 H new ATOM 0 HD3 LYS A 13 1.959 2.401 -5.127 1.00 15.00 H new ATOM 0 HE2 LYS A 13 2.112 4.807 -5.364 1.00 15.00 H new ATOM 0 HE3 LYS A 13 1.927 4.707 -7.103 1.00 15.00 H new ATOM 0 HZ1 LYS A 13 -0.075 5.196 -5.428 1.00 15.00 H new ATOM 0 HZ2 LYS A 13 -0.287 4.472 -6.950 1.00 15.00 H new ATOM 0 HZ3 LYS A 13 -0.221 3.509 -5.553 1.00 15.00 H new ATOM 118 N ARG A 14 2.870 -1.370 -4.510 1.00 15.00 N ATOM 119 CA ARG A 14 2.537 -2.771 -4.414 1.00 15.00 C ATOM 120 C ARG A 14 1.067 -2.957 -4.780 1.00 15.00 C ATOM 121 O ARG A 14 0.251 -2.060 -4.557 1.00 15.00 O ATOM 122 CB ARG A 14 2.872 -3.245 -2.992 1.00 15.00 C ATOM 123 CG ARG A 14 2.363 -4.631 -2.628 1.00 15.00 C ATOM 124 CD ARG A 14 3.132 -5.719 -3.349 1.00 15.00 C ATOM 125 NE ARG A 14 4.568 -5.641 -3.091 1.00 15.00 N ATOM 126 CZ ARG A 14 5.456 -6.500 -3.583 1.00 15.00 C ATOM 127 NH1 ARG A 14 5.058 -7.495 -4.367 1.00 15.00 N1+ ATOM 128 NH2 ARG A 14 6.743 -6.351 -3.306 1.00 15.00 N ATOM 0 H ARG A 14 2.348 -0.776 -3.866 1.00 15.00 H new ATOM 0 HA ARG A 14 3.115 -3.378 -5.110 1.00 15.00 H new ATOM 0 HB2 ARG A 14 3.955 -3.230 -2.868 1.00 15.00 H new ATOM 0 HB3 ARG A 14 2.460 -2.528 -2.282 1.00 15.00 H new ATOM 0 HG2 ARG A 14 2.448 -4.778 -1.551 1.00 15.00 H new ATOM 0 HG3 ARG A 14 1.305 -4.707 -2.878 1.00 15.00 H new ATOM 0 HD2 ARG A 14 2.760 -6.694 -3.035 1.00 15.00 H new ATOM 0 HD3 ARG A 14 2.952 -5.640 -4.421 1.00 15.00 H new ATOM 0 HE ARG A 14 4.909 -4.884 -2.499 1.00 15.00 H new ATOM 0 HH11 ARG A 14 4.069 -7.602 -4.593 1.00 15.00 H new ATOM 0 HH12 ARG A 14 5.741 -8.152 -4.743 1.00 15.00 H new ATOM 0 HH21 ARG A 14 7.052 -5.578 -2.716 1.00 15.00 H new ATOM 0 HH22 ARG A 14 7.425 -7.009 -3.683 1.00 15.00 H new ATOM 142 N MET A 15 0.726 -4.111 -5.334 1.00 15.00 N ATOM 143 CA MET A 15 -0.585 -4.300 -5.942 1.00 15.00 C ATOM 144 C MET A 15 -1.615 -4.807 -4.940 1.00 15.00 C ATOM 145 O MET A 15 -1.369 -5.746 -4.183 1.00 15.00 O ATOM 146 CB MET A 15 -0.487 -5.278 -7.116 1.00 15.00 C ATOM 147 CG MET A 15 0.366 -4.769 -8.267 1.00 15.00 C ATOM 148 SD MET A 15 -0.323 -3.300 -9.057 1.00 15.00 S ATOM 149 CE MET A 15 0.965 -2.921 -10.244 1.00 15.00 C ATOM 0 H MET A 15 1.335 -4.928 -5.376 1.00 15.00 H new ATOM 0 HA MET A 15 -0.918 -3.325 -6.299 1.00 15.00 H new ATOM 0 HB2 MET A 15 -0.073 -6.221 -6.758 1.00 15.00 H new ATOM 0 HB3 MET A 15 -1.490 -5.490 -7.485 1.00 15.00 H new ATOM 0 HG2 MET A 15 1.366 -4.542 -7.898 1.00 15.00 H new ATOM 0 HG3 MET A 15 0.472 -5.559 -9.011 1.00 15.00 H new ATOM 0 HE1 MET A 15 0.686 -2.034 -10.813 1.00 15.00 H new ATOM 0 HE2 MET A 15 1.901 -2.735 -9.718 1.00 15.00 H new ATOM 0 HE3 MET A 15 1.092 -3.763 -10.924 1.00 15.00 H new ATOM 159 N SER A 16 -2.778 -4.180 -4.983 1.00 15.00 N ATOM 160 CA SER A 16 -3.918 -4.561 -4.174 1.00 15.00 C ATOM 161 C SER A 16 -4.724 -5.577 -4.950 1.00 15.00 C ATOM 162 O SER A 16 -5.114 -5.318 -6.092 1.00 15.00 O ATOM 163 CB SER A 16 -4.795 -3.345 -3.892 1.00 15.00 C ATOM 164 OG SER A 16 -4.046 -2.267 -3.381 1.00 15.00 O ATOM 0 H SER A 16 -2.957 -3.381 -5.591 1.00 15.00 H new ATOM 0 HA SER A 16 -3.575 -4.975 -3.226 1.00 15.00 H new ATOM 0 HB2 SER A 16 -5.295 -3.037 -4.810 1.00 15.00 H new ATOM 0 HB3 SER A 16 -5.574 -3.616 -3.180 1.00 15.00 H new ATOM 0 HG SER A 16 -3.642 -2.525 -2.526 1.00 15.00 H new ATOM 170 N ARG A 17 -5.023 -6.686 -4.299 1.00 15.00 N ATOM 171 CA ARG A 17 -5.483 -7.877 -4.979 1.00 15.00 C ATOM 172 C ARG A 17 -6.888 -7.718 -5.563 1.00 15.00 C ATOM 173 O ARG A 17 -7.050 -7.619 -6.779 1.00 15.00 O ATOM 174 CB ARG A 17 -5.439 -9.051 -4.003 1.00 15.00 C ATOM 175 CG ARG A 17 -5.864 -10.357 -4.634 1.00 15.00 C ATOM 176 CD ARG A 17 -5.373 -11.563 -3.858 1.00 15.00 C ATOM 177 NE ARG A 17 -5.900 -12.801 -4.429 1.00 15.00 N ATOM 178 CZ ARG A 17 -5.189 -13.913 -4.610 1.00 15.00 C ATOM 179 NH1 ARG A 17 -3.904 -13.956 -4.276 1.00 15.00 N1+ ATOM 180 NH2 ARG A 17 -5.764 -14.980 -5.144 1.00 15.00 N ATOM 0 H ARG A 17 -4.953 -6.784 -3.286 1.00 15.00 H new ATOM 0 HA ARG A 17 -4.819 -8.061 -5.824 1.00 15.00 H new ATOM 0 HB2 ARG A 17 -4.427 -9.155 -3.613 1.00 15.00 H new ATOM 0 HB3 ARG A 17 -6.088 -8.836 -3.154 1.00 15.00 H new ATOM 0 HG2 ARG A 17 -6.952 -10.389 -4.699 1.00 15.00 H new ATOM 0 HG3 ARG A 17 -5.483 -10.405 -5.654 1.00 15.00 H new ATOM 0 HD2 ARG A 17 -4.283 -11.588 -3.868 1.00 15.00 H new ATOM 0 HD3 ARG A 17 -5.680 -11.479 -2.815 1.00 15.00 H new ATOM 0 HE ARG A 17 -6.881 -12.814 -4.708 1.00 15.00 H new ATOM 0 HH11 ARG A 17 -3.453 -13.133 -3.877 1.00 15.00 H new ATOM 0 HH12 ARG A 17 -3.368 -14.812 -4.419 1.00 15.00 H new ATOM 0 HH21 ARG A 17 -6.747 -14.948 -5.415 1.00 15.00 H new ATOM 0 HH22 ARG A 17 -5.224 -15.834 -5.285 1.00 15.00 H new ATOM 194 N SER A 18 -7.892 -7.656 -4.704 1.00 15.00 N ATOM 195 CA SER A 18 -9.278 -7.672 -5.156 1.00 15.00 C ATOM 196 C SER A 18 -9.674 -6.381 -5.874 1.00 15.00 C ATOM 197 O SER A 18 -10.537 -6.390 -6.753 1.00 15.00 O ATOM 198 CB SER A 18 -10.211 -7.927 -3.971 1.00 15.00 C ATOM 199 OG SER A 18 -9.915 -7.046 -2.898 1.00 15.00 O ATOM 0 H SER A 18 -7.777 -7.594 -3.692 1.00 15.00 H new ATOM 0 HA SER A 18 -9.374 -8.482 -5.880 1.00 15.00 H new ATOM 0 HB2 SER A 18 -11.247 -7.793 -4.282 1.00 15.00 H new ATOM 0 HB3 SER A 18 -10.109 -8.960 -3.638 1.00 15.00 H new ATOM 0 HG SER A 18 -10.524 -7.224 -2.151 1.00 15.00 H new ATOM 205 N SER A 19 -9.064 -5.272 -5.492 1.00 15.00 N ATOM 206 CA SER A 19 -9.446 -3.979 -6.041 1.00 15.00 C ATOM 207 C SER A 19 -8.654 -3.618 -7.296 1.00 15.00 C ATOM 208 O SER A 19 -9.078 -2.763 -8.076 1.00 15.00 O ATOM 209 CB SER A 19 -9.267 -2.895 -4.984 1.00 15.00 C ATOM 210 OG SER A 19 -7.957 -2.933 -4.446 1.00 15.00 O ATOM 0 H SER A 19 -8.307 -5.239 -4.809 1.00 15.00 H new ATOM 0 HA SER A 19 -10.494 -4.048 -6.331 1.00 15.00 H new ATOM 0 HB2 SER A 19 -9.457 -1.916 -5.424 1.00 15.00 H new ATOM 0 HB3 SER A 19 -9.997 -3.033 -4.187 1.00 15.00 H new ATOM 0 HG SER A 19 -8.006 -2.953 -3.467 1.00 15.00 H new ATOM 216 N GLY A 20 -7.498 -4.249 -7.479 1.00 15.00 N ATOM 217 CA GLY A 20 -6.619 -3.877 -8.573 1.00 15.00 C ATOM 218 C GLY A 20 -6.108 -2.457 -8.412 1.00 15.00 C ATOM 219 O GLY A 20 -6.153 -1.654 -9.344 1.00 15.00 O ATOM 0 H GLY A 20 -7.155 -5.009 -6.891 1.00 15.00 H new ATOM 0 HA2 GLY A 20 -5.776 -4.566 -8.615 1.00 15.00 H new ATOM 0 HA3 GLY A 20 -7.153 -3.968 -9.519 1.00 15.00 H new ATOM 223 N ARG A 21 -5.624 -2.150 -7.218 1.00 15.00 N ATOM 224 CA ARG A 21 -5.215 -0.784 -6.874 1.00 15.00 C ATOM 225 C ARG A 21 -3.729 -0.711 -6.565 1.00 15.00 C ATOM 226 O ARG A 21 -3.147 -1.665 -6.083 1.00 15.00 O ATOM 227 CB ARG A 21 -6.001 -0.278 -5.661 1.00 15.00 C ATOM 228 CG ARG A 21 -7.376 0.279 -5.990 1.00 15.00 C ATOM 229 CD ARG A 21 -8.121 0.694 -4.728 1.00 15.00 C ATOM 230 NE ARG A 21 -7.317 1.565 -3.867 1.00 15.00 N ATOM 231 CZ ARG A 21 -7.811 2.278 -2.850 1.00 15.00 C ATOM 232 NH1 ARG A 21 -9.118 2.309 -2.616 1.00 15.00 N1+ ATOM 233 NH2 ARG A 21 -6.993 2.986 -2.080 1.00 15.00 N ATOM 0 H ARG A 21 -5.502 -2.826 -6.464 1.00 15.00 H new ATOM 0 HA ARG A 21 -5.426 -0.155 -7.739 1.00 15.00 H new ATOM 0 HB2 ARG A 21 -6.115 -1.097 -4.950 1.00 15.00 H new ATOM 0 HB3 ARG A 21 -5.418 0.497 -5.164 1.00 15.00 H new ATOM 0 HG2 ARG A 21 -7.274 1.138 -6.654 1.00 15.00 H new ATOM 0 HG3 ARG A 21 -7.956 -0.472 -6.527 1.00 15.00 H new ATOM 0 HD2 ARG A 21 -9.041 1.210 -5.005 1.00 15.00 H new ATOM 0 HD3 ARG A 21 -8.411 -0.197 -4.171 1.00 15.00 H new ATOM 0 HE ARG A 21 -6.317 1.632 -4.056 1.00 15.00 H new ATOM 0 HH11 ARG A 21 -9.756 1.785 -3.215 1.00 15.00 H new ATOM 0 HH12 ARG A 21 -9.484 2.857 -1.837 1.00 15.00 H new ATOM 0 HH21 ARG A 21 -5.990 2.985 -2.265 1.00 15.00 H new ATOM 0 HH22 ARG A 21 -7.368 3.531 -1.303 1.00 15.00 H new ATOM 247 N VAL A 22 -3.112 0.424 -6.830 1.00 15.00 N ATOM 248 CA VAL A 22 -1.726 0.619 -6.435 1.00 15.00 C ATOM 249 C VAL A 22 -1.642 1.216 -5.034 1.00 15.00 C ATOM 250 O VAL A 22 -1.637 2.435 -4.862 1.00 15.00 O ATOM 251 CB VAL A 22 -0.946 1.505 -7.428 1.00 15.00 C ATOM 252 CG1 VAL A 22 -0.425 0.663 -8.581 1.00 15.00 C ATOM 253 CG2 VAL A 22 -1.825 2.634 -7.951 1.00 15.00 C ATOM 0 H VAL A 22 -3.539 1.216 -7.310 1.00 15.00 H new ATOM 0 HA VAL A 22 -1.261 -0.367 -6.439 1.00 15.00 H new ATOM 0 HB VAL A 22 -0.099 1.948 -6.904 1.00 15.00 H new ATOM 0 HG11 VAL A 22 0.124 1.298 -9.276 1.00 15.00 H new ATOM 0 HG12 VAL A 22 0.238 -0.111 -8.195 1.00 15.00 H new ATOM 0 HG13 VAL A 22 -1.263 0.198 -9.099 1.00 15.00 H new ATOM 0 HG21 VAL A 22 -1.254 3.246 -8.649 1.00 15.00 H new ATOM 0 HG22 VAL A 22 -2.692 2.214 -8.461 1.00 15.00 H new ATOM 0 HG23 VAL A 22 -2.159 3.251 -7.117 1.00 15.00 H new ATOM 263 N TYR A 23 -1.584 0.347 -4.033 1.00 15.00 N ATOM 264 CA TYR A 23 -1.527 0.788 -2.648 1.00 15.00 C ATOM 265 C TYR A 23 -0.073 0.965 -2.230 1.00 15.00 C ATOM 266 O TYR A 23 0.814 0.268 -2.733 1.00 15.00 O ATOM 267 CB TYR A 23 -2.252 -0.195 -1.715 1.00 15.00 C ATOM 268 CG TYR A 23 -1.484 -1.440 -1.306 1.00 15.00 C ATOM 269 CD1 TYR A 23 -1.540 -2.596 -2.067 1.00 15.00 C ATOM 270 CD2 TYR A 23 -0.739 -1.470 -0.133 1.00 15.00 C ATOM 271 CE1 TYR A 23 -0.878 -3.742 -1.681 1.00 15.00 C ATOM 272 CE2 TYR A 23 -0.075 -2.613 0.262 1.00 15.00 C ATOM 273 CZ TYR A 23 -0.147 -3.747 -0.513 1.00 15.00 C ATOM 274 OH TYR A 23 0.510 -4.892 -0.115 1.00 15.00 O ATOM 0 H TYR A 23 -1.575 -0.666 -4.155 1.00 15.00 H new ATOM 0 HA TYR A 23 -2.041 1.746 -2.566 1.00 15.00 H new ATOM 0 HB2 TYR A 23 -2.537 0.342 -0.810 1.00 15.00 H new ATOM 0 HB3 TYR A 23 -3.175 -0.509 -2.203 1.00 15.00 H new ATOM 0 HD1 TYR A 23 -2.114 -2.600 -2.982 1.00 15.00 H new ATOM 0 HD2 TYR A 23 -0.679 -0.583 0.480 1.00 15.00 H new ATOM 0 HE1 TYR A 23 -0.932 -4.632 -2.291 1.00 15.00 H new ATOM 0 HE2 TYR A 23 0.499 -2.617 1.177 1.00 15.00 H new ATOM 0 HH TYR A 23 0.353 -5.604 -0.770 1.00 15.00 H new ATOM 284 N TYR A 24 0.179 1.879 -1.310 1.00 15.00 N ATOM 285 CA TYR A 24 1.538 2.153 -0.885 1.00 15.00 C ATOM 286 C TYR A 24 1.924 1.254 0.288 1.00 15.00 C ATOM 287 O TYR A 24 1.410 1.394 1.394 1.00 15.00 O ATOM 288 CB TYR A 24 1.700 3.614 -0.464 1.00 15.00 C ATOM 289 CG TYR A 24 1.705 4.611 -1.598 1.00 15.00 C ATOM 290 CD1 TYR A 24 2.769 4.673 -2.491 1.00 15.00 C ATOM 291 CD2 TYR A 24 0.663 5.514 -1.757 1.00 15.00 C ATOM 292 CE1 TYR A 24 2.788 5.602 -3.509 1.00 15.00 C ATOM 293 CE2 TYR A 24 0.678 6.448 -2.772 1.00 15.00 C ATOM 294 CZ TYR A 24 1.742 6.489 -3.644 1.00 15.00 C ATOM 295 OH TYR A 24 1.758 7.417 -4.658 1.00 15.00 O ATOM 0 H TYR A 24 -0.535 2.440 -0.846 1.00 15.00 H new ATOM 0 HA TYR A 24 2.192 1.952 -1.733 1.00 15.00 H new ATOM 0 HB2 TYR A 24 0.892 3.870 0.221 1.00 15.00 H new ATOM 0 HB3 TYR A 24 2.632 3.715 0.092 1.00 15.00 H new ATOM 0 HD1 TYR A 24 3.593 3.983 -2.385 1.00 15.00 H new ATOM 0 HD2 TYR A 24 -0.174 5.485 -1.075 1.00 15.00 H new ATOM 0 HE1 TYR A 24 3.619 5.635 -4.198 1.00 15.00 H new ATOM 0 HE2 TYR A 24 -0.141 7.143 -2.882 1.00 15.00 H new ATOM 0 HH TYR A 24 0.947 7.965 -4.613 1.00 15.00 H new ATOM 305 N PHE A 25 2.809 0.315 0.029 1.00 15.00 N ATOM 306 CA PHE A 25 3.376 -0.515 1.077 1.00 15.00 C ATOM 307 C PHE A 25 4.754 0.041 1.401 1.00 15.00 C ATOM 308 O PHE A 25 5.434 0.538 0.514 1.00 15.00 O ATOM 309 CB PHE A 25 3.466 -1.982 0.596 1.00 15.00 C ATOM 310 CG PHE A 25 4.085 -2.951 1.582 1.00 15.00 C ATOM 311 CD1 PHE A 25 5.433 -2.870 1.899 1.00 15.00 C ATOM 312 CD2 PHE A 25 3.325 -3.951 2.187 1.00 15.00 C ATOM 313 CE1 PHE A 25 6.008 -3.744 2.788 1.00 15.00 C ATOM 314 CE2 PHE A 25 3.908 -4.833 3.082 1.00 15.00 C ATOM 315 CZ PHE A 25 5.255 -4.723 3.379 1.00 15.00 C ATOM 0 H PHE A 25 3.156 0.104 -0.907 1.00 15.00 H new ATOM 0 HA PHE A 25 2.751 -0.503 1.970 1.00 15.00 H new ATOM 0 HB2 PHE A 25 2.462 -2.329 0.353 1.00 15.00 H new ATOM 0 HB3 PHE A 25 4.045 -2.009 -0.327 1.00 15.00 H new ATOM 0 HD1 PHE A 25 6.041 -2.106 1.438 1.00 15.00 H new ATOM 0 HD2 PHE A 25 2.274 -4.039 1.956 1.00 15.00 H new ATOM 0 HE1 PHE A 25 7.059 -3.659 3.022 1.00 15.00 H new ATOM 0 HE2 PHE A 25 3.313 -5.605 3.547 1.00 15.00 H new ATOM 0 HZ PHE A 25 5.712 -5.409 4.077 1.00 15.00 H new ATOM 325 N ASN A 26 5.158 0.019 2.658 1.00 15.00 N ATOM 326 CA ASN A 26 6.539 0.344 2.983 1.00 15.00 C ATOM 327 C ASN A 26 6.988 -0.400 4.229 1.00 15.00 C ATOM 328 O ASN A 26 6.475 -0.163 5.321 1.00 15.00 O ATOM 329 CB ASN A 26 6.721 1.843 3.164 1.00 15.00 C ATOM 330 CG ASN A 26 8.157 2.278 2.955 1.00 15.00 C ATOM 331 OD1 ASN A 26 8.595 3.274 3.514 1.00 15.00 O ATOM 332 ND2 ASN A 26 8.900 1.541 2.142 1.00 15.00 N ATOM 0 H ASN A 26 4.567 -0.214 3.456 1.00 15.00 H new ATOM 0 HA ASN A 26 7.162 0.026 2.147 1.00 15.00 H new ATOM 0 HB2 ASN A 26 6.078 2.372 2.461 1.00 15.00 H new ATOM 0 HB3 ASN A 26 6.400 2.127 4.166 1.00 15.00 H new ATOM 0 HD21 ASN A 26 9.871 1.798 1.965 1.00 15.00 H new ATOM 0 HD22 ASN A 26 8.501 0.717 1.693 1.00 15.00 H new ATOM 339 N HIS A 27 7.955 -1.293 4.069 1.00 15.00 N ATOM 340 CA HIS A 27 8.393 -2.137 5.178 1.00 15.00 C ATOM 341 C HIS A 27 9.426 -1.453 6.063 1.00 15.00 C ATOM 342 O HIS A 27 9.903 -2.058 7.019 1.00 15.00 O ATOM 343 CB HIS A 27 8.914 -3.506 4.704 1.00 15.00 C ATOM 344 CG HIS A 27 9.634 -3.492 3.394 1.00 15.00 C ATOM 345 ND1 HIS A 27 10.961 -3.165 3.254 1.00 15.00 N ATOM 346 CD2 HIS A 27 9.180 -3.761 2.155 1.00 15.00 C ATOM 347 CE1 HIS A 27 11.290 -3.223 1.978 1.00 15.00 C ATOM 348 NE2 HIS A 27 10.225 -3.581 1.283 1.00 15.00 N ATOM 0 H HIS A 27 8.449 -1.453 3.191 1.00 15.00 H new ATOM 0 HA HIS A 27 7.502 -2.308 5.782 1.00 15.00 H new ATOM 0 HB2 HIS A 27 9.584 -3.905 5.465 1.00 15.00 H new ATOM 0 HB3 HIS A 27 8.071 -4.192 4.630 1.00 15.00 H new ATOM 0 HD2 HIS A 27 8.176 -4.063 1.895 1.00 15.00 H new ATOM 0 HE1 HIS A 27 12.267 -3.013 1.569 1.00 15.00 H new ATOM 0 HE2 HIS A 27 10.186 -3.703 0.271 1.00 15.00 H new ATOM 357 N ILE A 28 9.756 -0.191 5.788 1.00 15.00 N ATOM 358 CA ILE A 28 10.588 0.551 6.729 1.00 15.00 C ATOM 359 C ILE A 28 9.759 0.841 7.979 1.00 15.00 C ATOM 360 O ILE A 28 10.246 0.741 9.102 1.00 15.00 O ATOM 361 CB ILE A 28 11.187 1.866 6.149 1.00 15.00 C ATOM 362 CG1 ILE A 28 10.126 2.960 5.963 1.00 15.00 C ATOM 363 CG2 ILE A 28 11.886 1.579 4.829 1.00 15.00 C ATOM 364 CD1 ILE A 28 10.716 4.342 5.765 1.00 15.00 C ATOM 0 H ILE A 28 9.472 0.322 4.953 1.00 15.00 H new ATOM 0 HA ILE A 28 11.451 -0.072 6.965 1.00 15.00 H new ATOM 0 HB ILE A 28 11.910 2.242 6.873 1.00 15.00 H new ATOM 0 HG12 ILE A 28 9.505 2.711 5.102 1.00 15.00 H new ATOM 0 HG13 ILE A 28 9.472 2.974 6.835 1.00 15.00 H new ATOM 0 HG21 ILE A 28 12.302 2.504 4.429 1.00 15.00 H new ATOM 0 HG22 ILE A 28 12.689 0.860 4.991 1.00 15.00 H new ATOM 0 HG23 ILE A 28 11.168 1.168 4.119 1.00 15.00 H new ATOM 0 HD11 ILE A 28 9.911 5.067 5.640 1.00 15.00 H new ATOM 0 HD12 ILE A 28 11.314 4.611 6.636 1.00 15.00 H new ATOM 0 HD13 ILE A 28 11.348 4.344 4.877 1.00 15.00 H new ATOM 376 N THR A 29 8.495 1.191 7.761 1.00 15.00 N ATOM 377 CA THR A 29 7.519 1.276 8.834 1.00 15.00 C ATOM 378 C THR A 29 6.821 -0.077 9.004 1.00 15.00 C ATOM 379 O THR A 29 6.250 -0.369 10.054 1.00 15.00 O ATOM 380 CB THR A 29 6.473 2.368 8.531 1.00 15.00 C ATOM 381 OG1 THR A 29 7.137 3.581 8.149 1.00 15.00 O ATOM 382 CG2 THR A 29 5.578 2.630 9.737 1.00 15.00 C ATOM 0 H THR A 29 8.123 1.422 6.840 1.00 15.00 H new ATOM 0 HA THR A 29 8.037 1.538 9.757 1.00 15.00 H new ATOM 0 HB THR A 29 5.844 2.017 7.713 1.00 15.00 H new ATOM 0 HG1 THR A 29 6.470 4.272 7.956 1.00 15.00 H new ATOM 0 HG21 THR A 29 4.852 3.405 9.490 1.00 15.00 H new ATOM 0 HG22 THR A 29 5.053 1.714 10.006 1.00 15.00 H new ATOM 0 HG23 THR A 29 6.188 2.959 10.578 1.00 15.00 H new ATOM 390 N ASN A 30 6.880 -0.884 7.934 1.00 15.00 N ATOM 391 CA ASN A 30 6.242 -2.210 7.878 1.00 15.00 C ATOM 392 C ASN A 30 4.728 -2.046 7.768 1.00 15.00 C ATOM 393 O ASN A 30 3.959 -2.994 7.916 1.00 15.00 O ATOM 394 CB ASN A 30 6.630 -3.045 9.110 1.00 15.00 C ATOM 395 CG ASN A 30 6.328 -4.528 8.960 1.00 15.00 C ATOM 396 OD1 ASN A 30 5.247 -4.997 9.316 1.00 15.00 O ATOM 397 ND2 ASN A 30 7.294 -5.280 8.454 1.00 15.00 N ATOM 0 H ASN A 30 7.374 -0.634 7.078 1.00 15.00 H new ATOM 0 HA ASN A 30 6.594 -2.745 6.996 1.00 15.00 H new ATOM 0 HB2 ASN A 30 7.695 -2.917 9.304 1.00 15.00 H new ATOM 0 HB3 ASN A 30 6.099 -2.661 9.981 1.00 15.00 H new ATOM 0 HD21 ASN A 30 7.155 -6.285 8.348 1.00 15.00 H new ATOM 0 HD22 ASN A 30 8.176 -4.854 8.170 1.00 15.00 H new ATOM 404 N ALA A 31 4.316 -0.831 7.443 1.00 15.00 N ATOM 405 CA ALA A 31 2.908 -0.500 7.324 1.00 15.00 C ATOM 406 C ALA A 31 2.418 -0.714 5.898 1.00 15.00 C ATOM 407 O ALA A 31 3.185 -0.591 4.939 1.00 15.00 O ATOM 408 CB ALA A 31 2.671 0.940 7.757 1.00 15.00 C ATOM 0 H ALA A 31 4.946 -0.051 7.255 1.00 15.00 H new ATOM 0 HA ALA A 31 2.342 -1.163 7.978 1.00 15.00 H new ATOM 0 HB1 ALA A 31 1.611 1.178 7.664 1.00 15.00 H new ATOM 0 HB2 ALA A 31 2.981 1.064 8.795 1.00 15.00 H new ATOM 0 HB3 ALA A 31 3.251 1.611 7.123 1.00 15.00 H new ATOM 414 N SER A 32 1.148 -1.048 5.776 1.00 15.00 N ATOM 415 CA SER A 32 0.523 -1.247 4.484 1.00 15.00 C ATOM 416 C SER A 32 -0.593 -0.221 4.313 1.00 15.00 C ATOM 417 O SER A 32 -1.626 -0.302 4.979 1.00 15.00 O ATOM 418 CB SER A 32 -0.024 -2.672 4.395 1.00 15.00 C ATOM 419 OG SER A 32 -0.467 -2.976 3.089 1.00 15.00 O ATOM 0 H SER A 32 0.522 -1.189 6.569 1.00 15.00 H new ATOM 0 HA SER A 32 1.252 -1.112 3.685 1.00 15.00 H new ATOM 0 HB2 SER A 32 0.751 -3.379 4.691 1.00 15.00 H new ATOM 0 HB3 SER A 32 -0.849 -2.790 5.097 1.00 15.00 H new ATOM 0 HG SER A 32 -0.378 -2.183 2.520 1.00 15.00 H new ATOM 425 N GLN A 33 -0.376 0.764 3.451 1.00 15.00 N ATOM 426 CA GLN A 33 -1.279 1.900 3.383 1.00 15.00 C ATOM 427 C GLN A 33 -1.841 2.116 1.978 1.00 15.00 C ATOM 428 O GLN A 33 -1.170 2.639 1.093 1.00 15.00 O ATOM 429 CB GLN A 33 -0.571 3.174 3.855 1.00 15.00 C ATOM 430 CG GLN A 33 0.114 3.036 5.211 1.00 15.00 C ATOM 431 CD GLN A 33 -0.851 2.828 6.361 1.00 15.00 C ATOM 432 OE1 GLN A 33 -0.527 2.158 7.340 1.00 15.00 O ATOM 433 NE2 GLN A 33 -2.029 3.420 6.270 1.00 15.00 N ATOM 0 H GLN A 33 0.407 0.798 2.798 1.00 15.00 H new ATOM 0 HA GLN A 33 -2.117 1.677 4.043 1.00 15.00 H new ATOM 0 HB2 GLN A 33 0.172 3.461 3.111 1.00 15.00 H new ATOM 0 HB3 GLN A 33 -1.299 3.984 3.908 1.00 15.00 H new ATOM 0 HG2 GLN A 33 0.808 2.196 5.174 1.00 15.00 H new ATOM 0 HG3 GLN A 33 0.706 3.931 5.402 1.00 15.00 H new ATOM 0 HE21 GLN A 33 -2.262 3.968 5.442 1.00 15.00 H new ATOM 0 HE22 GLN A 33 -2.705 3.329 7.028 1.00 15.00 H new ATOM 442 N TRP A 34 -3.069 1.666 1.779 1.00 15.00 N ATOM 443 CA TRP A 34 -3.853 2.041 0.606 1.00 15.00 C ATOM 444 C TRP A 34 -4.227 3.493 0.745 1.00 15.00 C ATOM 445 O TRP A 34 -4.251 4.265 -0.216 1.00 15.00 O ATOM 446 CB TRP A 34 -5.148 1.239 0.543 1.00 15.00 C ATOM 447 CG TRP A 34 -4.970 -0.232 0.398 1.00 15.00 C ATOM 448 CD1 TRP A 34 -3.990 -1.013 0.932 1.00 15.00 C ATOM 449 CD2 TRP A 34 -5.845 -1.103 -0.297 1.00 15.00 C ATOM 450 NE1 TRP A 34 -4.197 -2.319 0.580 1.00 15.00 N ATOM 451 CE2 TRP A 34 -5.339 -2.403 -0.164 1.00 15.00 C ATOM 452 CE3 TRP A 34 -7.008 -0.899 -1.024 1.00 15.00 C ATOM 453 CZ2 TRP A 34 -5.965 -3.503 -0.731 1.00 15.00 C ATOM 454 CZ3 TRP A 34 -7.638 -1.987 -1.584 1.00 15.00 C ATOM 455 CH2 TRP A 34 -7.115 -3.277 -1.431 1.00 15.00 C ATOM 0 H TRP A 34 -3.551 1.035 2.419 1.00 15.00 H new ATOM 0 HA TRP A 34 -3.264 1.851 -0.291 1.00 15.00 H new ATOM 0 HB2 TRP A 34 -5.722 1.433 1.449 1.00 15.00 H new ATOM 0 HB3 TRP A 34 -5.743 1.602 -0.295 1.00 15.00 H new ATOM 0 HD1 TRP A 34 -3.173 -0.655 1.541 1.00 15.00 H new ATOM 0 HE1 TRP A 34 -3.595 -3.103 0.833 1.00 15.00 H new ATOM 0 HE3 TRP A 34 -7.412 0.095 -1.148 1.00 15.00 H new ATOM 0 HZ2 TRP A 34 -5.559 -4.498 -0.623 1.00 15.00 H new ATOM 0 HZ3 TRP A 34 -8.547 -1.844 -2.149 1.00 15.00 H new ATOM 0 HH2 TRP A 34 -7.634 -4.113 -1.877 1.00 15.00 H new ATOM 466 N GLU A 35 -4.560 3.818 1.975 1.00 15.00 N ATOM 467 CA GLU A 35 -4.874 5.157 2.375 1.00 15.00 C ATOM 468 C GLU A 35 -3.584 5.977 2.342 1.00 15.00 C ATOM 469 O GLU A 35 -2.516 5.471 2.686 1.00 15.00 O ATOM 470 CB GLU A 35 -5.507 5.087 3.766 1.00 15.00 C ATOM 471 CG GLU A 35 -4.562 4.570 4.835 1.00 15.00 C ATOM 472 CD GLU A 35 -5.201 4.497 6.205 1.00 15.00 C ATOM 473 OE1 GLU A 35 -6.022 3.587 6.436 1.00 15.00 O1- ATOM 474 OE2 GLU A 35 -4.876 5.344 7.061 1.00 15.00 O ATOM 0 H GLU A 35 -4.619 3.140 2.734 1.00 15.00 H new ATOM 0 HA GLU A 35 -5.586 5.644 1.708 1.00 15.00 H new ATOM 0 HB2 GLU A 35 -5.854 6.081 4.049 1.00 15.00 H new ATOM 0 HB3 GLU A 35 -6.385 4.442 3.725 1.00 15.00 H new ATOM 0 HG2 GLU A 35 -4.209 3.578 4.551 1.00 15.00 H new ATOM 0 HG3 GLU A 35 -3.687 5.218 4.883 1.00 15.00 H new ATOM 481 N ARG A 36 -3.687 7.236 1.955 1.00 15.00 N ATOM 482 CA ARG A 36 -2.513 8.004 1.554 1.00 15.00 C ATOM 483 C ARG A 36 -1.595 8.318 2.740 1.00 15.00 C ATOM 484 O ARG A 36 -2.041 8.859 3.752 1.00 15.00 O ATOM 485 CB ARG A 36 -2.954 9.294 0.850 1.00 15.00 C ATOM 486 CG ARG A 36 -1.802 10.199 0.450 1.00 15.00 C ATOM 487 CD ARG A 36 -2.214 11.198 -0.624 1.00 15.00 C ATOM 488 NE ARG A 36 -3.462 11.896 -0.303 1.00 15.00 N ATOM 489 CZ ARG A 36 -3.527 13.137 0.187 1.00 15.00 C ATOM 490 NH1 ARG A 36 -2.418 13.795 0.505 1.00 15.00 N1+ ATOM 491 NH2 ARG A 36 -4.702 13.719 0.371 1.00 15.00 N ATOM 0 H ARG A 36 -4.567 7.750 1.909 1.00 15.00 H new ATOM 0 HA ARG A 36 -1.934 7.394 0.861 1.00 15.00 H new ATOM 0 HB2 ARG A 36 -3.525 9.033 -0.041 1.00 15.00 H new ATOM 0 HB3 ARG A 36 -3.625 9.845 1.509 1.00 15.00 H new ATOM 0 HG2 ARG A 36 -1.441 10.736 1.327 1.00 15.00 H new ATOM 0 HG3 ARG A 36 -0.974 9.593 0.084 1.00 15.00 H new ATOM 0 HD2 ARG A 36 -1.418 11.930 -0.757 1.00 15.00 H new ATOM 0 HD3 ARG A 36 -2.329 10.676 -1.574 1.00 15.00 H new ATOM 0 HE ARG A 36 -4.339 11.401 -0.464 1.00 15.00 H new ATOM 0 HH11 ARG A 36 -1.508 13.353 0.376 1.00 15.00 H new ATOM 0 HH12 ARG A 36 -2.476 14.742 0.879 1.00 15.00 H new ATOM 0 HH21 ARG A 36 -5.560 13.220 0.138 1.00 15.00 H new ATOM 0 HH22 ARG A 36 -4.749 14.667 0.745 1.00 15.00 H new ATOM 505 N PRO A 37 -0.289 7.970 2.620 1.00 15.00 N ATOM 506 CA PRO A 37 0.714 8.235 3.664 1.00 15.00 C ATOM 507 C PRO A 37 0.841 9.726 3.964 1.00 15.00 C ATOM 508 O PRO A 37 0.914 10.137 5.123 1.00 15.00 O ATOM 509 CB PRO A 37 2.036 7.709 3.066 1.00 15.00 C ATOM 510 CG PRO A 37 1.775 7.527 1.608 1.00 15.00 C ATOM 511 CD PRO A 37 0.301 7.277 1.460 1.00 15.00 C ATOM 0 HA PRO A 37 0.444 7.758 4.606 1.00 15.00 H new ATOM 0 HB2 PRO A 37 2.850 8.415 3.233 1.00 15.00 H new ATOM 0 HB3 PRO A 37 2.330 6.768 3.532 1.00 15.00 H new ATOM 0 HG2 PRO A 37 2.075 8.413 1.048 1.00 15.00 H new ATOM 0 HG3 PRO A 37 2.351 6.690 1.214 1.00 15.00 H new ATOM 0 HD2 PRO A 37 -0.080 7.675 0.519 1.00 15.00 H new ATOM 0 HD3 PRO A 37 0.072 6.211 1.471 1.00 15.00 H new