USER MOD reduce.3.24.130724 H: found=0, std=0, add=206, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 206 hydrogens (11 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 NoAdj-H: A 18 NAL H2 : A 18 NAL N : A 17 GLN C :(H bumps) USER MOD Single : A 1 VAL N :NH3+ 176:sc= 0.657 (180deg=0.62) USER MOD Single : A 11 SER OG : rot 180:sc= 0.0454 USER MOD Single : A 13 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 16 SER OG : rot -93:sc= 1.23 USER MOD Single : A 17 GLN : amide:sc= 3.62 K(o=3.6,f=-12!) USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ -175:sc= 2.06 (180deg=2.02) USER MOD Single : A 26 LYS NZ :NH3+ 159:sc= 2.41 (180deg=1.84) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 4.473 -0.802 3.275 1.00 0.00 N ATOM 2 CA VAL A 1 4.765 -0.607 4.717 1.00 0.00 C ATOM 3 C VAL A 1 4.701 0.896 4.998 1.00 0.00 C ATOM 4 O VAL A 1 3.726 1.504 4.571 1.00 0.00 O ATOM 5 CB VAL A 1 6.060 -1.320 5.169 1.00 0.00 C ATOM 6 CG1 VAL A 1 6.071 -1.479 6.697 1.00 0.00 C ATOM 7 CG2 VAL A 1 6.180 -2.730 4.567 1.00 0.00 C ATOM 0 H1 VAL A 1 4.575 -1.808 3.033 1.00 0.00 H new ATOM 0 H2 VAL A 1 3.500 -0.494 3.073 1.00 0.00 H new ATOM 0 H3 VAL A 1 5.139 -0.241 2.707 1.00 0.00 H new ATOM 0 HA VAL A 1 4.014 -1.095 5.338 1.00 0.00 H new ATOM 0 HB VAL A 1 6.890 -0.703 4.826 1.00 0.00 H new ATOM 0 HG11 VAL A 1 6.988 -1.982 7.004 1.00 0.00 H new ATOM 0 HG12 VAL A 1 6.023 -0.496 7.165 1.00 0.00 H new ATOM 0 HG13 VAL A 1 5.210 -2.072 7.007 1.00 0.00 H new ATOM 0 HG21 VAL A 1 7.104 -3.195 4.911 1.00 0.00 H new ATOM 0 HG22 VAL A 1 5.330 -3.334 4.884 1.00 0.00 H new ATOM 0 HG23 VAL A 1 6.191 -2.661 3.479 1.00 0.00 H new ATOM 19 N GLY A 2 5.738 1.535 5.561 1.00 0.00 N ATOM 20 CA GLY A 2 5.867 2.999 5.677 1.00 0.00 C ATOM 21 C GLY A 2 6.100 3.735 4.344 1.00 0.00 C ATOM 22 O GLY A 2 6.623 4.844 4.334 1.00 0.00 O ATOM 0 H GLY A 2 6.533 1.035 5.960 1.00 0.00 H new ATOM 0 HA2 GLY A 2 4.963 3.394 6.140 1.00 0.00 H new ATOM 0 HA3 GLY A 2 6.694 3.224 6.350 1.00 0.00 H new ATOM 26 N GLU A 3 5.768 3.076 3.231 1.00 0.00 N ATOM 27 CA GLU A 3 5.886 3.492 1.837 1.00 0.00 C ATOM 28 C GLU A 3 5.171 2.451 0.944 1.00 0.00 C ATOM 29 O GLU A 3 4.903 1.320 1.378 1.00 0.00 O ATOM 30 CB GLU A 3 7.372 3.561 1.424 1.00 0.00 C ATOM 31 CG GLU A 3 7.606 4.597 0.311 1.00 0.00 C ATOM 32 CD GLU A 3 8.951 4.444 -0.407 1.00 0.00 C ATOM 33 OE1 GLU A 3 9.574 3.357 -0.367 1.00 0.00 O ATOM 34 OE2 GLU A 3 9.377 5.400 -1.088 1.00 0.00 O ATOM 0 H GLU A 3 5.368 2.140 3.295 1.00 0.00 H new ATOM 0 HA GLU A 3 5.434 4.477 1.718 1.00 0.00 H new ATOM 0 HB2 GLU A 3 7.979 3.816 2.292 1.00 0.00 H new ATOM 0 HB3 GLU A 3 7.701 2.579 1.082 1.00 0.00 H new ATOM 0 HG2 GLU A 3 6.803 4.516 -0.422 1.00 0.00 H new ATOM 0 HG3 GLU A 3 7.546 5.597 0.741 1.00 0.00 H new ATOM 41 N CYS A 4 4.913 2.817 -0.314 1.00 0.00 N ATOM 42 CA CYS A 4 4.815 1.936 -1.478 1.00 0.00 C ATOM 43 C CYS A 4 6.190 1.933 -2.165 1.00 0.00 C ATOM 44 O CYS A 4 6.638 2.971 -2.658 1.00 0.00 O ATOM 45 CB CYS A 4 3.706 2.439 -2.418 1.00 0.00 C ATOM 46 SG CYS A 4 2.138 2.825 -1.593 1.00 0.00 S ATOM 0 H CYS A 4 4.758 3.794 -0.561 1.00 0.00 H new ATOM 0 HA CYS A 4 4.551 0.918 -1.190 1.00 0.00 H new ATOM 0 HB2 CYS A 4 4.061 3.332 -2.932 1.00 0.00 H new ATOM 0 HB3 CYS A 4 3.524 1.683 -3.181 1.00 0.00 H new ATOM 51 N VAL A 5 6.896 0.799 -2.152 1.00 0.00 N ATOM 52 CA VAL A 5 8.336 0.708 -2.451 1.00 0.00 C ATOM 53 C VAL A 5 8.599 1.042 -3.923 1.00 0.00 C ATOM 54 O VAL A 5 8.291 0.244 -4.804 1.00 0.00 O ATOM 55 CB VAL A 5 8.894 -0.681 -2.080 1.00 0.00 C ATOM 56 CG1 VAL A 5 10.407 -0.753 -2.335 1.00 0.00 C ATOM 57 CG2 VAL A 5 8.653 -0.994 -0.595 1.00 0.00 C ATOM 0 H VAL A 5 6.477 -0.104 -1.929 1.00 0.00 H new ATOM 0 HA VAL A 5 8.861 1.442 -1.839 1.00 0.00 H new ATOM 0 HB VAL A 5 8.373 -1.407 -2.705 1.00 0.00 H new ATOM 0 HG11 VAL A 5 10.775 -1.743 -2.065 1.00 0.00 H new ATOM 0 HG12 VAL A 5 10.607 -0.567 -3.390 1.00 0.00 H new ATOM 0 HG13 VAL A 5 10.914 -0.000 -1.731 1.00 0.00 H new ATOM 0 HG21 VAL A 5 9.056 -1.979 -0.361 1.00 0.00 H new ATOM 0 HG22 VAL A 5 9.149 -0.243 0.020 1.00 0.00 H new ATOM 0 HG23 VAL A 5 7.583 -0.982 -0.390 1.00 0.00 H new ATOM 67 N ARG A 6 9.097 2.254 -4.213 1.00 0.00 N ATOM 68 CA ARG A 6 9.113 2.848 -5.568 1.00 0.00 C ATOM 69 C ARG A 6 7.727 2.782 -6.250 1.00 0.00 C ATOM 70 O ARG A 6 7.633 2.626 -7.466 1.00 0.00 O ATOM 71 CB ARG A 6 10.224 2.224 -6.449 1.00 0.00 C ATOM 72 CG ARG A 6 11.616 2.027 -5.821 1.00 0.00 C ATOM 73 CD ARG A 6 12.304 3.310 -5.319 1.00 0.00 C ATOM 74 NE ARG A 6 12.552 3.235 -3.866 1.00 0.00 N ATOM 75 CZ ARG A 6 11.763 3.696 -2.907 1.00 0.00 C ATOM 76 NH1 ARG A 6 10.849 4.605 -3.135 1.00 0.00 N ATOM 77 NH2 ARG A 6 11.852 3.212 -1.696 1.00 0.00 N ATOM 0 H ARG A 6 9.508 2.862 -3.505 1.00 0.00 H new ATOM 0 HA ARG A 6 9.350 3.905 -5.451 1.00 0.00 H new ATOM 0 HB2 ARG A 6 9.872 1.251 -6.793 1.00 0.00 H new ATOM 0 HB3 ARG A 6 10.342 2.851 -7.333 1.00 0.00 H new ATOM 0 HG2 ARG A 6 11.523 1.334 -4.985 1.00 0.00 H new ATOM 0 HG3 ARG A 6 12.264 1.552 -6.558 1.00 0.00 H new ATOM 0 HD2 ARG A 6 13.247 3.453 -5.847 1.00 0.00 H new ATOM 0 HD3 ARG A 6 11.679 4.175 -5.542 1.00 0.00 H new ATOM 0 HE ARG A 6 13.417 2.783 -3.571 1.00 0.00 H new ATOM 0 HH11 ARG A 6 10.727 4.981 -4.075 1.00 0.00 H new ATOM 0 HH12 ARG A 6 10.259 4.937 -2.372 1.00 0.00 H new ATOM 0 HH21 ARG A 6 12.530 2.478 -1.488 1.00 0.00 H new ATOM 0 HH22 ARG A 6 11.244 3.568 -0.959 1.00 0.00 H new ATOM 91 N GLY A 7 6.650 2.832 -5.457 1.00 0.00 N ATOM 92 CA GLY A 7 5.258 2.670 -5.879 1.00 0.00 C ATOM 93 C GLY A 7 4.736 1.226 -5.870 1.00 0.00 C ATOM 94 O GLY A 7 3.541 1.031 -6.079 1.00 0.00 O ATOM 0 H GLY A 7 6.733 2.995 -4.453 1.00 0.00 H new ATOM 0 HA2 GLY A 7 4.625 3.272 -5.227 1.00 0.00 H new ATOM 0 HA3 GLY A 7 5.151 3.072 -6.887 1.00 0.00 H new ATOM 98 N ARG A 8 5.589 0.214 -5.642 1.00 0.00 N ATOM 99 CA ARG A 8 5.225 -1.206 -5.679 1.00 0.00 C ATOM 100 C ARG A 8 4.783 -1.724 -4.300 1.00 0.00 C ATOM 101 O ARG A 8 4.893 -1.035 -3.281 1.00 0.00 O ATOM 102 CB ARG A 8 6.400 -2.031 -6.251 1.00 0.00 C ATOM 103 CG ARG A 8 6.659 -1.865 -7.760 1.00 0.00 C ATOM 104 CD ARG A 8 7.253 -0.516 -8.192 1.00 0.00 C ATOM 105 NE ARG A 8 7.668 -0.563 -9.606 1.00 0.00 N ATOM 106 CZ ARG A 8 8.007 0.452 -10.391 1.00 0.00 C ATOM 107 NH1 ARG A 8 8.046 1.696 -9.977 1.00 0.00 N ATOM 108 NH2 ARG A 8 8.323 0.225 -11.644 1.00 0.00 N ATOM 0 H ARG A 8 6.573 0.367 -5.422 1.00 0.00 H new ATOM 0 HA ARG A 8 4.364 -1.323 -6.338 1.00 0.00 H new ATOM 0 HB2 ARG A 8 7.308 -1.758 -5.713 1.00 0.00 H new ATOM 0 HB3 ARG A 8 6.213 -3.085 -6.047 1.00 0.00 H new ATOM 0 HG2 ARG A 8 7.334 -2.658 -8.083 1.00 0.00 H new ATOM 0 HG3 ARG A 8 5.718 -2.012 -8.289 1.00 0.00 H new ATOM 0 HD2 ARG A 8 6.516 0.275 -8.049 1.00 0.00 H new ATOM 0 HD3 ARG A 8 8.109 -0.271 -7.564 1.00 0.00 H new ATOM 0 HE ARG A 8 7.698 -1.489 -10.033 1.00 0.00 H new ATOM 0 HH11 ARG A 8 7.809 1.919 -9.010 1.00 0.00 H new ATOM 0 HH12 ARG A 8 8.313 2.440 -10.622 1.00 0.00 H new ATOM 0 HH21 ARG A 8 8.307 -0.727 -12.010 1.00 0.00 H new ATOM 0 HH22 ARG A 8 8.584 1.001 -12.253 1.00 0.00 H new ATOM 122 N CYS A 9 4.277 -2.961 -4.289 1.00 0.00 N ATOM 123 CA CYS A 9 3.650 -3.626 -3.158 1.00 0.00 C ATOM 124 C CYS A 9 3.997 -5.132 -3.122 1.00 0.00 C ATOM 125 O CYS A 9 4.158 -5.731 -4.187 1.00 0.00 O ATOM 126 CB CYS A 9 2.134 -3.442 -3.302 1.00 0.00 C ATOM 127 SG CYS A 9 1.481 -1.921 -2.580 1.00 0.00 S ATOM 0 H CYS A 9 4.299 -3.553 -5.119 1.00 0.00 H new ATOM 0 HA CYS A 9 4.015 -3.191 -2.228 1.00 0.00 H new ATOM 0 HB2 CYS A 9 1.879 -3.463 -4.362 1.00 0.00 H new ATOM 0 HB3 CYS A 9 1.634 -4.292 -2.837 1.00 0.00 H new ATOM 132 N PRO A 10 4.069 -5.754 -1.926 1.00 0.00 N ATOM 133 CA PRO A 10 4.077 -7.210 -1.726 1.00 0.00 C ATOM 134 C PRO A 10 2.840 -7.950 -2.275 1.00 0.00 C ATOM 135 O PRO A 10 1.916 -7.349 -2.821 1.00 0.00 O ATOM 136 CB PRO A 10 4.188 -7.420 -0.209 1.00 0.00 C ATOM 137 CG PRO A 10 4.779 -6.117 0.316 1.00 0.00 C ATOM 138 CD PRO A 10 4.223 -5.076 -0.648 1.00 0.00 C ATOM 0 HA PRO A 10 4.910 -7.634 -2.288 1.00 0.00 H new ATOM 0 HB2 PRO A 10 3.213 -7.621 0.236 1.00 0.00 H new ATOM 0 HB3 PRO A 10 4.828 -8.270 0.028 1.00 0.00 H new ATOM 0 HG2 PRO A 10 4.473 -5.920 1.343 1.00 0.00 H new ATOM 0 HG3 PRO A 10 5.869 -6.135 0.306 1.00 0.00 H new ATOM 0 HD2 PRO A 10 3.268 -4.688 -0.295 1.00 0.00 H new ATOM 0 HD3 PRO A 10 4.899 -4.226 -0.736 1.00 0.00 H new ATOM 146 N SER A 11 2.818 -9.274 -2.067 1.00 0.00 N ATOM 147 CA SER A 11 1.830 -10.274 -2.495 1.00 0.00 C ATOM 148 C SER A 11 0.361 -9.820 -2.424 1.00 0.00 C ATOM 149 O SER A 11 -0.315 -9.959 -1.398 1.00 0.00 O ATOM 150 CB SER A 11 2.043 -11.561 -1.686 1.00 0.00 C ATOM 151 OG SER A 11 3.403 -11.947 -1.758 1.00 0.00 O ATOM 0 H SER A 11 3.571 -9.717 -1.540 1.00 0.00 H new ATOM 0 HA SER A 11 2.006 -10.442 -3.557 1.00 0.00 H new ATOM 0 HB2 SER A 11 1.754 -11.402 -0.647 1.00 0.00 H new ATOM 0 HB3 SER A 11 1.408 -12.357 -2.075 1.00 0.00 H new ATOM 0 HG SER A 11 3.538 -12.768 -1.240 1.00 0.00 H new ATOM 157 N GLY A 12 -0.140 -9.279 -3.542 1.00 0.00 N ATOM 158 CA GLY A 12 -1.495 -8.739 -3.670 1.00 0.00 C ATOM 159 C GLY A 12 -1.810 -7.629 -2.663 1.00 0.00 C ATOM 160 O GLY A 12 -2.947 -7.545 -2.193 1.00 0.00 O ATOM 0 H GLY A 12 0.402 -9.204 -4.403 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -1.629 -8.351 -4.680 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -2.213 -9.549 -3.542 1.00 0.00 H new ATOM 164 N MET A 13 -0.805 -6.857 -2.244 1.00 0.00 N ATOM 165 CA MET A 13 -0.978 -5.641 -1.453 1.00 0.00 C ATOM 166 C MET A 13 -1.239 -4.430 -2.363 1.00 0.00 C ATOM 167 O MET A 13 -1.131 -4.504 -3.587 1.00 0.00 O ATOM 168 CB MET A 13 0.240 -5.440 -0.539 1.00 0.00 C ATOM 169 CG MET A 13 0.302 -6.501 0.559 1.00 0.00 C ATOM 170 SD MET A 13 1.377 -6.040 1.943 1.00 0.00 S ATOM 171 CE MET A 13 1.215 -7.532 2.957 1.00 0.00 C ATOM 0 H MET A 13 0.172 -7.066 -2.451 1.00 0.00 H new ATOM 0 HA MET A 13 -1.856 -5.743 -0.815 1.00 0.00 H new ATOM 0 HB2 MET A 13 1.152 -5.478 -1.134 1.00 0.00 H new ATOM 0 HB3 MET A 13 0.196 -4.449 -0.086 1.00 0.00 H new ATOM 0 HG2 MET A 13 -0.705 -6.683 0.935 1.00 0.00 H new ATOM 0 HG3 MET A 13 0.656 -7.438 0.129 1.00 0.00 H new ATOM 0 HE1 MET A 13 1.816 -7.425 3.860 1.00 0.00 H new ATOM 0 HE2 MET A 13 0.170 -7.674 3.231 1.00 0.00 H new ATOM 0 HE3 MET A 13 1.562 -8.396 2.391 1.00 0.00 H new ATOM 181 N CYS A 14 -1.614 -3.314 -1.746 1.00 0.00 N ATOM 182 CA CYS A 14 -2.220 -2.148 -2.371 1.00 0.00 C ATOM 183 C CYS A 14 -1.660 -0.853 -1.764 1.00 0.00 C ATOM 184 O CYS A 14 -1.392 -0.772 -0.563 1.00 0.00 O ATOM 185 CB CYS A 14 -3.756 -2.250 -2.251 1.00 0.00 C ATOM 186 SG CYS A 14 -4.449 -3.443 -1.057 1.00 0.00 S ATOM 0 H CYS A 14 -1.496 -3.194 -0.740 1.00 0.00 H new ATOM 0 HA CYS A 14 -1.969 -2.120 -3.431 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -4.136 -1.262 -1.993 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -4.151 -2.497 -3.236 1.00 0.00 H new ATOM 191 N CYS A 15 -1.466 0.162 -2.612 1.00 0.00 N ATOM 192 CA CYS A 15 -0.892 1.452 -2.242 1.00 0.00 C ATOM 193 C CYS A 15 -1.991 2.417 -1.775 1.00 0.00 C ATOM 194 O CYS A 15 -2.856 2.796 -2.563 1.00 0.00 O ATOM 195 CB CYS A 15 -0.102 2.005 -3.436 1.00 0.00 C ATOM 196 SG CYS A 15 0.878 3.477 -3.049 1.00 0.00 S ATOM 0 H CYS A 15 -1.712 0.104 -3.600 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.207 1.331 -1.403 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.562 1.227 -3.811 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -0.798 2.245 -4.240 1.00 0.00 H new ATOM 201 N SER A 16 -1.986 2.786 -0.487 1.00 0.00 N ATOM 202 CA SER A 16 -2.973 3.716 0.077 1.00 0.00 C ATOM 203 C SER A 16 -2.780 5.167 -0.384 1.00 0.00 C ATOM 204 O SER A 16 -1.705 5.577 -0.828 1.00 0.00 O ATOM 205 CB SER A 16 -2.952 3.681 1.611 1.00 0.00 C ATOM 206 OG SER A 16 -1.708 4.146 2.094 1.00 0.00 O ATOM 0 H SER A 16 -1.301 2.450 0.190 1.00 0.00 H new ATOM 0 HA SER A 16 -3.937 3.372 -0.298 1.00 0.00 H new ATOM 0 HB2 SER A 16 -3.758 4.299 2.007 1.00 0.00 H new ATOM 0 HB3 SER A 16 -3.129 2.664 1.961 1.00 0.00 H new ATOM 0 HG SER A 16 -1.104 3.386 2.226 1.00 0.00 H new ATOM 212 N GLN A 17 -3.814 5.979 -0.138 1.00 0.00 N ATOM 213 CA GLN A 17 -3.856 7.436 -0.290 1.00 0.00 C ATOM 214 C GLN A 17 -2.730 8.193 0.444 1.00 0.00 C ATOM 215 O GLN A 17 -2.461 9.344 0.115 1.00 0.00 O ATOM 216 CB GLN A 17 -5.238 7.936 0.182 1.00 0.00 C ATOM 217 CG GLN A 17 -5.592 7.553 1.631 1.00 0.00 C ATOM 218 CD GLN A 17 -6.496 6.328 1.708 1.00 0.00 C ATOM 219 OE1 GLN A 17 -6.291 5.328 1.020 1.00 0.00 O ATOM 220 NE2 GLN A 17 -7.543 6.407 2.500 1.00 0.00 N ATOM 0 H GLN A 17 -4.704 5.609 0.195 1.00 0.00 H new ATOM 0 HA GLN A 17 -3.693 7.650 -1.346 1.00 0.00 H new ATOM 0 HB2 GLN A 17 -5.270 9.021 0.088 1.00 0.00 H new ATOM 0 HB3 GLN A 17 -6.003 7.536 -0.484 1.00 0.00 H new ATOM 0 HG2 GLN A 17 -4.674 7.359 2.186 1.00 0.00 H new ATOM 0 HG3 GLN A 17 -6.085 8.395 2.116 1.00 0.00 H new ATOM 0 HE21 GLN A 17 -7.695 7.244 3.062 1.00 0.00 H new ATOM 0 HE22 GLN A 17 -8.203 5.631 2.552 1.00 0.00 H new HETATM 229 C1 NAL A 18 -3.048 6.373 4.355 1.00 0.00 C HETATM 230 C2 NAL A 18 -2.321 7.572 4.242 1.00 0.00 C HETATM 231 C3 NAL A 18 -2.911 8.783 4.651 1.00 0.00 C HETATM 232 C4 NAL A 18 -4.222 8.804 5.165 1.00 0.00 C HETATM 233 C4A NAL A 18 -4.957 7.608 5.258 1.00 0.00 C HETATM 234 C5 NAL A 18 -6.285 7.619 5.728 1.00 0.00 C HETATM 235 C6 NAL A 18 -7.019 6.420 5.783 1.00 0.00 C HETATM 236 C7 NAL A 18 -6.429 5.215 5.361 1.00 0.00 C HETATM 237 C8 NAL A 18 -5.102 5.198 4.897 1.00 0.00 C HETATM 238 C8A NAL A 18 -4.362 6.392 4.848 1.00 0.00 C HETATM 239 C9 NAL A 18 -0.949 7.559 3.592 1.00 0.00 C HETATM 240 CA NAL A 18 -0.930 8.118 2.158 1.00 0.00 C HETATM 241 C NAL A 18 0.426 7.837 1.484 1.00 0.00 C HETATM 242 N NAL A 18 -2.059 7.556 1.412 1.00 0.00 N HETATM 243 O NAL A 18 1.461 8.216 2.028 1.00 0.00 O HETATM 0 HA NAL A 18 -1.044 9.202 2.176 1.00 0.00 H new HETATM 0 H92 NAL A 18 -0.262 8.140 4.207 1.00 0.00 H new HETATM 0 H91 NAL A 18 -0.575 6.535 3.577 1.00 0.00 H new HETATM 0 H8 NAL A 18 -4.648 4.261 4.576 1.00 0.00 H new HETATM 0 H7 NAL A 18 -7.004 4.289 5.394 1.00 0.00 H new HETATM 0 H6 NAL A 18 -8.044 6.425 6.152 1.00 0.00 H new HETATM 0 H5 NAL A 18 -6.743 8.555 6.048 1.00 0.00 H new HETATM 0 H4 NAL A 18 -4.666 9.745 5.490 1.00 0.00 H new HETATM 0 H3 NAL A 18 -2.348 9.713 4.569 1.00 0.00 H new HETATM 0 H1 NAL A 18 -2.591 5.429 4.060 1.00 0.00 H new HETATM 0 H NAL A 18 -2.698 6.904 1.868 1.00 0.00 H new ATOM 255 N GLY A 19 0.445 7.132 0.342 1.00 0.00 N ATOM 256 CA GLY A 19 1.678 6.635 -0.274 1.00 0.00 C ATOM 257 C GLY A 19 2.296 5.466 0.498 1.00 0.00 C ATOM 258 O GLY A 19 3.489 5.202 0.354 1.00 0.00 O ATOM 0 H GLY A 19 -0.398 6.892 -0.179 1.00 0.00 H new ATOM 0 HA2 GLY A 19 1.467 6.319 -1.296 1.00 0.00 H new ATOM 0 HA3 GLY A 19 2.402 7.448 -0.335 1.00 0.00 H new ATOM 262 N TYR A 20 1.503 4.788 1.340 1.00 0.00 N ATOM 263 CA TYR A 20 1.900 3.669 2.198 1.00 0.00 C ATOM 264 C TYR A 20 1.227 2.390 1.689 1.00 0.00 C ATOM 265 O TYR A 20 -0.002 2.355 1.578 1.00 0.00 O ATOM 266 CB TYR A 20 1.478 3.941 3.656 1.00 0.00 C ATOM 267 CG TYR A 20 2.399 4.793 4.517 1.00 0.00 C ATOM 268 CD1 TYR A 20 3.203 5.818 3.975 1.00 0.00 C ATOM 269 CD2 TYR A 20 2.434 4.553 5.906 1.00 0.00 C ATOM 270 CE1 TYR A 20 4.062 6.563 4.801 1.00 0.00 C ATOM 271 CE2 TYR A 20 3.284 5.303 6.741 1.00 0.00 C ATOM 272 CZ TYR A 20 4.116 6.295 6.184 1.00 0.00 C ATOM 273 OH TYR A 20 4.971 6.985 6.985 1.00 0.00 O ATOM 0 H TYR A 20 0.515 5.020 1.444 1.00 0.00 H new ATOM 0 HA TYR A 20 2.983 3.553 2.168 1.00 0.00 H new ATOM 0 HB2 TYR A 20 0.500 4.421 3.637 1.00 0.00 H new ATOM 0 HB3 TYR A 20 1.351 2.979 4.152 1.00 0.00 H new ATOM 0 HD1 TYR A 20 3.158 6.032 2.917 1.00 0.00 H new ATOM 0 HD2 TYR A 20 1.803 3.787 6.333 1.00 0.00 H new ATOM 0 HE1 TYR A 20 4.680 7.340 4.377 1.00 0.00 H new ATOM 0 HE2 TYR A 20 3.298 5.119 7.805 1.00 0.00 H new ATOM 0 HH TYR A 20 4.877 6.674 7.909 1.00 0.00 H new ATOM 283 N CYS A 21 2.005 1.352 1.363 1.00 0.00 N ATOM 284 CA CYS A 21 1.455 0.079 0.906 1.00 0.00 C ATOM 285 C CYS A 21 1.043 -0.827 2.081 1.00 0.00 C ATOM 286 O CYS A 21 1.752 -0.906 3.086 1.00 0.00 O ATOM 287 CB CYS A 21 2.464 -0.624 -0.006 1.00 0.00 C ATOM 288 SG CYS A 21 1.859 -2.214 -0.608 1.00 0.00 S ATOM 0 H CYS A 21 3.024 1.373 1.409 1.00 0.00 H new ATOM 0 HA CYS A 21 0.548 0.286 0.339 1.00 0.00 H new ATOM 0 HB2 CYS A 21 2.692 0.020 -0.855 1.00 0.00 H new ATOM 0 HB3 CYS A 21 3.396 -0.776 0.538 1.00 0.00 H new ATOM 293 N GLY A 22 -0.062 -1.556 1.916 1.00 0.00 N ATOM 294 CA GLY A 22 -0.611 -2.514 2.877 1.00 0.00 C ATOM 295 C GLY A 22 -1.719 -3.346 2.225 1.00 0.00 C ATOM 296 O GLY A 22 -1.785 -3.426 1.002 1.00 0.00 O ATOM 0 H GLY A 22 -0.625 -1.491 1.068 1.00 0.00 H new ATOM 0 HA2 GLY A 22 0.180 -3.170 3.239 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -1.007 -1.984 3.743 1.00 0.00 H new ATOM 300 N LYS A 23 -2.583 -3.995 3.011 1.00 0.00 N ATOM 301 CA LYS A 23 -3.621 -4.898 2.489 1.00 0.00 C ATOM 302 C LYS A 23 -4.980 -4.595 3.133 1.00 0.00 C ATOM 303 O LYS A 23 -5.035 -4.165 4.284 1.00 0.00 O ATOM 304 CB LYS A 23 -3.152 -6.350 2.720 1.00 0.00 C ATOM 305 CG LYS A 23 -3.636 -7.338 1.646 1.00 0.00 C ATOM 306 CD LYS A 23 -2.993 -8.719 1.875 1.00 0.00 C ATOM 307 CE LYS A 23 -3.490 -9.796 0.901 1.00 0.00 C ATOM 308 NZ LYS A 23 -2.920 -9.660 -0.462 1.00 0.00 N ATOM 0 H LYS A 23 -2.585 -3.911 4.028 1.00 0.00 H new ATOM 0 HA LYS A 23 -3.764 -4.748 1.419 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -2.063 -6.369 2.753 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -3.506 -6.685 3.695 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -4.722 -7.423 1.681 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -3.377 -6.967 0.655 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -1.911 -8.627 1.781 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -3.198 -9.041 2.896 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -3.237 -10.779 1.297 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -4.577 -9.747 0.840 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -3.357 -10.362 -1.093 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -3.110 -8.704 -0.824 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -1.893 -9.819 -0.426 1.00 0.00 H new ATOM 322 N GLY A 24 -6.075 -4.837 2.406 1.00 0.00 N ATOM 323 CA GLY A 24 -7.430 -4.740 2.956 1.00 0.00 C ATOM 324 C GLY A 24 -8.083 -3.344 2.866 1.00 0.00 C ATOM 325 O GLY A 24 -7.697 -2.521 2.026 1.00 0.00 O ATOM 0 H GLY A 24 -6.047 -5.105 1.422 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -8.067 -5.455 2.435 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -7.401 -5.042 4.003 1.00 0.00 H new ATOM 329 N PRO A 25 -9.127 -3.081 3.683 1.00 0.00 N ATOM 330 CA PRO A 25 -10.109 -2.005 3.481 1.00 0.00 C ATOM 331 C PRO A 25 -9.611 -0.571 3.751 1.00 0.00 C ATOM 332 O PRO A 25 -10.403 0.366 3.680 1.00 0.00 O ATOM 333 CB PRO A 25 -11.294 -2.371 4.387 1.00 0.00 C ATOM 334 CG PRO A 25 -10.637 -3.136 5.531 1.00 0.00 C ATOM 335 CD PRO A 25 -9.542 -3.915 4.806 1.00 0.00 C ATOM 0 HA PRO A 25 -10.366 -1.958 2.423 1.00 0.00 H new ATOM 0 HB2 PRO A 25 -11.817 -1.484 4.744 1.00 0.00 H new ATOM 0 HB3 PRO A 25 -12.027 -2.983 3.862 1.00 0.00 H new ATOM 0 HG2 PRO A 25 -10.228 -2.466 6.288 1.00 0.00 H new ATOM 0 HG3 PRO A 25 -11.341 -3.797 6.037 1.00 0.00 H new ATOM 0 HD2 PRO A 25 -8.703 -4.118 5.471 1.00 0.00 H new ATOM 0 HD3 PRO A 25 -9.914 -4.879 4.459 1.00 0.00 H new ATOM 343 N LYS A 26 -8.323 -0.378 4.060 1.00 0.00 N ATOM 344 CA LYS A 26 -7.663 0.922 4.243 1.00 0.00 C ATOM 345 C LYS A 26 -6.463 1.119 3.297 1.00 0.00 C ATOM 346 O LYS A 26 -5.756 2.120 3.395 1.00 0.00 O ATOM 347 CB LYS A 26 -7.264 1.034 5.724 1.00 0.00 C ATOM 348 CG LYS A 26 -8.446 1.130 6.712 1.00 0.00 C ATOM 349 CD LYS A 26 -8.985 2.549 6.969 1.00 0.00 C ATOM 350 CE LYS A 26 -9.618 3.271 5.771 1.00 0.00 C ATOM 351 NZ LYS A 26 -10.824 2.594 5.240 1.00 0.00 N ATOM 0 H LYS A 26 -7.682 -1.160 4.196 1.00 0.00 H new ATOM 0 HA LYS A 26 -8.353 1.723 3.980 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -6.659 0.167 5.988 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -6.633 1.914 5.849 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -9.262 0.514 6.335 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -8.136 0.701 7.665 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -9.728 2.492 7.764 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -8.165 3.163 7.342 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -9.882 4.286 6.067 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -8.878 3.354 4.975 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -11.394 3.275 4.699 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -10.537 1.811 4.619 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -11.388 2.220 6.030 1.00 0.00 H new ATOM 365 N TYR A 27 -6.246 0.170 2.380 1.00 0.00 N ATOM 366 CA TYR A 27 -5.191 0.193 1.368 1.00 0.00 C ATOM 367 C TYR A 27 -5.776 -0.077 -0.016 1.00 0.00 C ATOM 368 O TYR A 27 -5.656 0.760 -0.909 1.00 0.00 O ATOM 369 CB TYR A 27 -4.104 -0.823 1.731 1.00 0.00 C ATOM 370 CG TYR A 27 -3.383 -0.486 3.022 1.00 0.00 C ATOM 371 CD1 TYR A 27 -2.279 0.387 2.988 1.00 0.00 C ATOM 372 CD2 TYR A 27 -3.822 -1.013 4.252 1.00 0.00 C ATOM 373 CE1 TYR A 27 -1.613 0.741 4.174 1.00 0.00 C ATOM 374 CE2 TYR A 27 -3.157 -0.667 5.444 1.00 0.00 C ATOM 375 CZ TYR A 27 -2.054 0.213 5.407 1.00 0.00 C ATOM 376 OH TYR A 27 -1.412 0.538 6.562 1.00 0.00 O ATOM 0 H TYR A 27 -6.825 -0.668 2.323 1.00 0.00 H new ATOM 0 HA TYR A 27 -4.734 1.182 1.342 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -4.554 -1.812 1.821 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -3.378 -0.876 0.919 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -1.941 0.788 2.044 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -4.669 -1.683 4.281 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -0.768 1.413 4.142 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -3.491 -1.075 6.387 1.00 0.00 H new ATOM 0 HH TYR A 27 -1.847 0.088 7.316 1.00 0.00 H new ATOM 386 N CYS A 28 -6.446 -1.218 -0.182 1.00 0.00 N ATOM 387 CA CYS A 28 -7.255 -1.526 -1.353 1.00 0.00 C ATOM 388 C CYS A 28 -8.543 -0.697 -1.266 1.00 0.00 C ATOM 389 O CYS A 28 -8.752 0.205 -2.079 1.00 0.00 O ATOM 390 CB CYS A 28 -7.524 -3.037 -1.393 1.00 0.00 C ATOM 391 SG CYS A 28 -6.160 -4.095 -1.963 1.00 0.00 S ATOM 0 H CYS A 28 -6.439 -1.967 0.511 1.00 0.00 H new ATOM 0 HA CYS A 28 -6.745 -1.268 -2.281 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -7.808 -3.359 -0.391 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -8.384 -3.212 -2.040 1.00 0.00 H new ATOM 396 N GLY A 29 -9.346 -0.937 -0.217 1.00 0.00 N ATOM 397 CA GLY A 29 -10.416 -0.022 0.185 1.00 0.00 C ATOM 398 C GLY A 29 -9.853 1.311 0.692 1.00 0.00 C ATOM 399 O GLY A 29 -8.665 1.407 1.007 1.00 0.00 O ATOM 0 H GLY A 29 -9.269 -1.767 0.371 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -11.078 0.160 -0.662 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -11.018 -0.485 0.967 1.00 0.00 H new ATOM 403 N ARG A 30 -10.707 2.338 0.749 1.00 0.00 N ATOM 404 CA ARG A 30 -10.307 3.727 0.997 1.00 0.00 C ATOM 405 C ARG A 30 -10.425 4.109 2.465 1.00 0.00 C ATOM 406 O ARG A 30 -11.513 3.911 3.049 1.00 0.00 O ATOM 407 CB ARG A 30 -11.090 4.665 0.056 1.00 0.00 C ATOM 408 CG ARG A 30 -10.328 5.946 -0.331 1.00 0.00 C ATOM 409 CD ARG A 30 -9.325 5.746 -1.483 1.00 0.00 C ATOM 410 NE ARG A 30 -8.136 4.981 -1.073 1.00 0.00 N ATOM 411 CZ ARG A 30 -7.808 3.725 -1.332 1.00 0.00 C ATOM 412 NH1 ARG A 30 -8.481 2.962 -2.161 1.00 0.00 N ATOM 413 NH2 ARG A 30 -6.789 3.233 -0.685 1.00 0.00 N ATOM 414 OXT ARG A 30 -9.387 4.531 3.018 1.00 0.00 O ATOM 0 H ARG A 30 -11.713 2.225 0.622 1.00 0.00 H new ATOM 0 HA ARG A 30 -9.247 3.835 0.768 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -11.347 4.119 -0.852 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -12.028 4.944 0.536 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -11.047 6.714 -0.616 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -9.794 6.319 0.543 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -9.820 5.228 -2.305 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -9.013 6.720 -1.861 1.00 0.00 H new ATOM 0 HE ARG A 30 -7.464 5.496 -0.504 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -9.301 3.331 -2.642 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -8.184 2.000 -2.324 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -6.283 3.811 -0.014 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -6.497 2.270 -0.850 1.00 0.00 H new TER 428 ARG A 30