USER MOD reduce.3.24.130724 H: found=0, std=0, add=177, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 177 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 1 GLU N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 MET CE :methyl -123:sc= -0.0261 (180deg=-0.0694) USER MOD Single : A 14 THR OG1 : rot -21:sc= -0.338 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 THR OG1 : rot -50:sc= 1.13 USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 GLN : amide:sc=-0.00426 K(o=-0.0043,f=-1.1) USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 -7.506 -8.009 5.727 1.00 0.00 N ATOM 2 CA GLU A 1 -8.824 -7.346 5.519 1.00 0.00 C ATOM 3 C GLU A 1 -8.928 -6.117 6.426 1.00 0.00 C ATOM 4 O GLU A 1 -8.926 -4.993 5.967 1.00 0.00 O ATOM 5 CB GLU A 1 -9.947 -8.328 5.861 1.00 0.00 C ATOM 6 CG GLU A 1 -11.197 -7.981 5.051 1.00 0.00 C ATOM 7 CD GLU A 1 -12.115 -9.202 4.979 1.00 0.00 C ATOM 8 OE1 GLU A 1 -12.079 -10.000 5.900 1.00 0.00 O ATOM 9 OE2 GLU A 1 -12.839 -9.317 4.003 1.00 0.00 O ATOM 0 H1 GLU A 1 -7.436 -8.844 5.111 1.00 0.00 H new ATOM 0 H2 GLU A 1 -6.742 -7.343 5.495 1.00 0.00 H new ATOM 0 H3 GLU A 1 -7.419 -8.304 6.720 1.00 0.00 H new ATOM 0 HA GLU A 1 -8.914 -7.037 4.478 1.00 0.00 H new ATOM 0 HB2 GLU A 1 -9.631 -9.348 5.642 1.00 0.00 H new ATOM 0 HB3 GLU A 1 -10.169 -8.285 6.927 1.00 0.00 H new ATOM 0 HG2 GLU A 1 -11.722 -7.145 5.513 1.00 0.00 H new ATOM 0 HG3 GLU A 1 -10.916 -7.665 4.047 1.00 0.00 H new ATOM 18 N ASN A 2 -9.013 -6.324 7.713 1.00 0.00 N ATOM 19 CA ASN A 2 -9.113 -5.167 8.647 1.00 0.00 C ATOM 20 C ASN A 2 -10.391 -4.379 8.351 1.00 0.00 C ATOM 21 O ASN A 2 -11.439 -4.646 8.903 1.00 0.00 O ATOM 22 CB ASN A 2 -7.898 -4.255 8.463 1.00 0.00 C ATOM 23 CG ASN A 2 -6.757 -4.736 9.359 1.00 0.00 C ATOM 24 OD1 ASN A 2 -6.429 -4.100 10.341 1.00 0.00 O ATOM 25 ND2 ASN A 2 -6.132 -5.844 9.061 1.00 0.00 N ATOM 0 H ASN A 2 -9.017 -7.243 8.156 1.00 0.00 H new ATOM 0 HA ASN A 2 -9.141 -5.532 9.674 1.00 0.00 H new ATOM 0 HB2 ASN A 2 -7.582 -4.259 7.420 1.00 0.00 H new ATOM 0 HB3 ASN A 2 -8.161 -3.227 8.712 1.00 0.00 H new ATOM 0 HD21 ASN A 2 -5.370 -6.174 9.653 1.00 0.00 H new ATOM 0 HD22 ASN A 2 -6.407 -6.379 8.237 1.00 0.00 H new ATOM 32 N PHE A 3 -10.311 -3.406 7.484 1.00 0.00 N ATOM 33 CA PHE A 3 -11.520 -2.601 7.153 1.00 0.00 C ATOM 34 C PHE A 3 -11.985 -2.939 5.736 1.00 0.00 C ATOM 35 O PHE A 3 -11.550 -2.342 4.771 1.00 0.00 O ATOM 36 CB PHE A 3 -11.178 -1.113 7.237 1.00 0.00 C ATOM 37 CG PHE A 3 -10.857 -0.750 8.667 1.00 0.00 C ATOM 38 CD1 PHE A 3 -9.553 -0.901 9.152 1.00 0.00 C ATOM 39 CD2 PHE A 3 -11.864 -0.264 9.509 1.00 0.00 C ATOM 40 CE1 PHE A 3 -9.257 -0.566 10.479 1.00 0.00 C ATOM 41 CE2 PHE A 3 -11.567 0.072 10.835 1.00 0.00 C ATOM 42 CZ PHE A 3 -10.264 -0.079 11.321 1.00 0.00 C ATOM 0 H PHE A 3 -9.460 -3.134 6.991 1.00 0.00 H new ATOM 0 HA PHE A 3 -12.316 -2.832 7.861 1.00 0.00 H new ATOM 0 HB2 PHE A 3 -10.327 -0.888 6.594 1.00 0.00 H new ATOM 0 HB3 PHE A 3 -12.016 -0.516 6.878 1.00 0.00 H new ATOM 0 HD1 PHE A 3 -8.775 -1.276 8.503 1.00 0.00 H new ATOM 0 HD2 PHE A 3 -12.871 -0.148 9.135 1.00 0.00 H new ATOM 0 HE1 PHE A 3 -8.251 -0.683 10.853 1.00 0.00 H new ATOM 0 HE2 PHE A 3 -12.344 0.448 11.483 1.00 0.00 H new ATOM 0 HZ PHE A 3 -10.035 0.180 12.344 1.00 0.00 H new ATOM 52 N SER A 4 -12.869 -3.889 5.603 1.00 0.00 N ATOM 53 CA SER A 4 -13.362 -4.263 4.247 1.00 0.00 C ATOM 54 C SER A 4 -12.170 -4.502 3.318 1.00 0.00 C ATOM 55 O SER A 4 -11.038 -4.581 3.755 1.00 0.00 O ATOM 56 CB SER A 4 -14.223 -3.129 3.688 1.00 0.00 C ATOM 57 OG SER A 4 -15.577 -3.335 4.072 1.00 0.00 O ATOM 0 H SER A 4 -13.271 -4.422 6.374 1.00 0.00 H new ATOM 0 HA SER A 4 -13.958 -5.173 4.315 1.00 0.00 H new ATOM 0 HB2 SER A 4 -13.869 -2.169 4.063 1.00 0.00 H new ATOM 0 HB3 SER A 4 -14.142 -3.097 2.602 1.00 0.00 H new ATOM 0 HG SER A 4 -16.132 -2.609 3.717 1.00 0.00 H new ATOM 63 N GLY A 5 -12.413 -4.616 2.042 1.00 0.00 N ATOM 64 CA GLY A 5 -11.292 -4.850 1.090 1.00 0.00 C ATOM 65 C GLY A 5 -10.324 -3.666 1.141 1.00 0.00 C ATOM 66 O GLY A 5 -9.131 -3.834 1.298 1.00 0.00 O ATOM 0 H GLY A 5 -13.339 -4.557 1.618 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -10.770 -5.772 1.346 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -11.679 -4.974 0.079 1.00 0.00 H new ATOM 70 N GLY A 6 -10.828 -2.470 1.012 1.00 0.00 N ATOM 71 CA GLY A 6 -9.935 -1.278 1.056 1.00 0.00 C ATOM 72 C GLY A 6 -8.820 -1.436 0.021 1.00 0.00 C ATOM 73 O GLY A 6 -9.067 -1.501 -1.168 1.00 0.00 O ATOM 0 H GLY A 6 -11.818 -2.266 0.878 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -10.508 -0.373 0.853 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -9.507 -1.168 2.053 1.00 0.00 H new ATOM 77 N CYS A 7 -7.594 -1.500 0.462 1.00 0.00 N ATOM 78 CA CYS A 7 -6.465 -1.654 -0.497 1.00 0.00 C ATOM 79 C CYS A 7 -6.311 -3.132 -0.870 1.00 0.00 C ATOM 80 O CYS A 7 -6.706 -4.011 -0.133 1.00 0.00 O ATOM 81 CB CYS A 7 -5.171 -1.156 0.152 1.00 0.00 C ATOM 82 SG CYS A 7 -4.498 0.212 -0.822 1.00 0.00 S ATOM 0 H CYS A 7 -7.326 -1.452 1.445 1.00 0.00 H new ATOM 0 HA CYS A 7 -6.669 -1.070 -1.395 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -5.366 -0.828 1.173 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -4.445 -1.967 0.211 1.00 0.00 H new ATOM 87 N VAL A 8 -5.741 -3.408 -2.012 1.00 0.00 N ATOM 88 CA VAL A 8 -5.565 -4.826 -2.431 1.00 0.00 C ATOM 89 C VAL A 8 -5.064 -5.653 -1.244 1.00 0.00 C ATOM 90 O VAL A 8 -4.611 -5.120 -0.252 1.00 0.00 O ATOM 91 CB VAL A 8 -4.544 -4.899 -3.568 1.00 0.00 C ATOM 92 CG1 VAL A 8 -5.136 -4.263 -4.827 1.00 0.00 C ATOM 93 CG2 VAL A 8 -3.276 -4.143 -3.164 1.00 0.00 C ATOM 0 H VAL A 8 -5.390 -2.713 -2.671 1.00 0.00 H new ATOM 0 HA VAL A 8 -6.521 -5.223 -2.773 1.00 0.00 H new ATOM 0 HB VAL A 8 -4.298 -5.942 -3.769 1.00 0.00 H new ATOM 0 HG11 VAL A 8 -4.409 -4.315 -5.637 1.00 0.00 H new ATOM 0 HG12 VAL A 8 -6.040 -4.800 -5.115 1.00 0.00 H new ATOM 0 HG13 VAL A 8 -5.382 -3.220 -4.627 1.00 0.00 H new ATOM 0 HG21 VAL A 8 -2.548 -4.195 -3.974 1.00 0.00 H new ATOM 0 HG22 VAL A 8 -3.522 -3.100 -2.963 1.00 0.00 H new ATOM 0 HG23 VAL A 8 -2.853 -4.595 -2.267 1.00 0.00 H new ATOM 103 N ALA A 9 -5.139 -6.953 -1.341 1.00 0.00 N ATOM 104 CA ALA A 9 -4.666 -7.809 -0.218 1.00 0.00 C ATOM 105 C ALA A 9 -3.139 -7.879 -0.243 1.00 0.00 C ATOM 106 O ALA A 9 -2.539 -8.201 -1.252 1.00 0.00 O ATOM 107 CB ALA A 9 -5.244 -9.218 -0.371 1.00 0.00 C ATOM 0 H ALA A 9 -5.507 -7.457 -2.148 1.00 0.00 H new ATOM 0 HA ALA A 9 -4.996 -7.383 0.729 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -4.898 -9.845 0.451 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -6.333 -9.168 -0.356 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -4.914 -9.646 -1.317 1.00 0.00 H new ATOM 113 N GLY A 10 -2.504 -7.577 0.856 1.00 0.00 N ATOM 114 CA GLY A 10 -1.014 -7.624 0.892 1.00 0.00 C ATOM 115 C GLY A 10 -0.463 -6.201 0.967 1.00 0.00 C ATOM 116 O GLY A 10 0.616 -5.968 1.475 1.00 0.00 O ATOM 0 H GLY A 10 -2.951 -7.300 1.730 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -0.678 -8.202 1.753 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -0.633 -8.127 0.003 1.00 0.00 H new ATOM 120 N TYR A 11 -1.195 -5.244 0.466 1.00 0.00 N ATOM 121 CA TYR A 11 -0.715 -3.835 0.510 1.00 0.00 C ATOM 122 C TYR A 11 -1.115 -3.205 1.845 1.00 0.00 C ATOM 123 O TYR A 11 -2.248 -2.813 2.043 1.00 0.00 O ATOM 124 CB TYR A 11 -1.345 -3.043 -0.637 1.00 0.00 C ATOM 125 CG TYR A 11 -0.565 -3.288 -1.908 1.00 0.00 C ATOM 126 CD1 TYR A 11 -0.228 -4.595 -2.279 1.00 0.00 C ATOM 127 CD2 TYR A 11 -0.179 -2.209 -2.711 1.00 0.00 C ATOM 128 CE1 TYR A 11 0.495 -4.823 -3.455 1.00 0.00 C ATOM 129 CE2 TYR A 11 0.546 -2.437 -3.887 1.00 0.00 C ATOM 130 CZ TYR A 11 0.884 -3.744 -4.260 1.00 0.00 C ATOM 131 OH TYR A 11 1.596 -3.970 -5.420 1.00 0.00 O ATOM 0 H TYR A 11 -2.106 -5.378 0.028 1.00 0.00 H new ATOM 0 HA TYR A 11 0.370 -3.817 0.408 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -2.384 -3.343 -0.772 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -1.349 -1.979 -0.399 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -0.526 -5.427 -1.658 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -0.440 -1.201 -2.424 1.00 0.00 H new ATOM 0 HE1 TYR A 11 0.753 -5.831 -3.743 1.00 0.00 H new ATOM 0 HE2 TYR A 11 0.845 -1.605 -4.507 1.00 0.00 H new ATOM 0 HH TYR A 11 1.785 -3.115 -5.860 1.00 0.00 H new ATOM 141 N MET A 12 -0.196 -3.104 2.765 1.00 0.00 N ATOM 142 CA MET A 12 -0.525 -2.501 4.086 1.00 0.00 C ATOM 143 C MET A 12 -1.153 -1.122 3.878 1.00 0.00 C ATOM 144 O MET A 12 -1.025 -0.522 2.830 1.00 0.00 O ATOM 145 CB MET A 12 0.756 -2.358 4.913 1.00 0.00 C ATOM 146 CG MET A 12 0.796 -3.450 5.984 1.00 0.00 C ATOM 147 SD MET A 12 1.459 -2.763 7.521 1.00 0.00 S ATOM 148 CE MET A 12 -0.050 -1.923 8.064 1.00 0.00 C ATOM 0 H MET A 12 0.770 -3.414 2.658 1.00 0.00 H new ATOM 0 HA MET A 12 -1.230 -3.144 4.613 1.00 0.00 H new ATOM 0 HB2 MET A 12 1.630 -2.436 4.266 1.00 0.00 H new ATOM 0 HB3 MET A 12 0.792 -1.374 5.380 1.00 0.00 H new ATOM 0 HG2 MET A 12 -0.205 -3.846 6.152 1.00 0.00 H new ATOM 0 HG3 MET A 12 1.415 -4.282 5.648 1.00 0.00 H new ATOM 0 HE1 MET A 12 0.156 -0.862 8.208 1.00 0.00 H new ATOM 0 HE2 MET A 12 -0.825 -2.042 7.307 1.00 0.00 H new ATOM 0 HE3 MET A 12 -0.390 -2.358 9.004 1.00 0.00 H new ATOM 158 N ARG A 13 -1.832 -0.616 4.871 1.00 0.00 N ATOM 159 CA ARG A 13 -2.470 0.724 4.733 1.00 0.00 C ATOM 160 C ARG A 13 -1.616 1.769 5.454 1.00 0.00 C ATOM 161 O ARG A 13 -1.528 1.784 6.665 1.00 0.00 O ATOM 162 CB ARG A 13 -3.867 0.688 5.353 1.00 0.00 C ATOM 163 CG ARG A 13 -4.453 2.101 5.385 1.00 0.00 C ATOM 164 CD ARG A 13 -5.599 2.202 4.378 1.00 0.00 C ATOM 165 NE ARG A 13 -6.605 3.187 4.866 1.00 0.00 N ATOM 166 CZ ARG A 13 -7.159 3.029 6.037 1.00 0.00 C ATOM 167 NH1 ARG A 13 -7.005 1.908 6.688 1.00 0.00 N ATOM 168 NH2 ARG A 13 -7.869 3.994 6.557 1.00 0.00 N ATOM 0 H ARG A 13 -1.973 -1.073 5.772 1.00 0.00 H new ATOM 0 HA ARG A 13 -2.549 0.985 3.678 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -4.515 0.028 4.776 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -3.817 0.282 6.363 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -4.814 2.334 6.387 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -3.680 2.832 5.147 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -5.216 2.509 3.405 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -6.066 1.226 4.243 1.00 0.00 H new ATOM 0 HE ARG A 13 -6.861 3.985 4.285 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -6.451 1.154 6.282 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -7.439 1.786 7.603 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -7.990 4.870 6.048 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -8.303 3.872 7.472 1.00 0.00 H new ATOM 182 N THR A 14 -0.982 2.641 4.717 1.00 0.00 N ATOM 183 CA THR A 14 -0.132 3.683 5.362 1.00 0.00 C ATOM 184 C THR A 14 -1.019 4.819 5.882 1.00 0.00 C ATOM 185 O THR A 14 -2.117 5.018 5.400 1.00 0.00 O ATOM 186 CB THR A 14 0.860 4.237 4.336 1.00 0.00 C ATOM 187 OG1 THR A 14 0.146 4.731 3.211 1.00 0.00 O ATOM 188 CG2 THR A 14 1.811 3.126 3.892 1.00 0.00 C ATOM 0 H THR A 14 -1.016 2.677 3.698 1.00 0.00 H new ATOM 0 HA THR A 14 0.415 3.241 6.195 1.00 0.00 H new ATOM 0 HB THR A 14 1.436 5.046 4.785 1.00 0.00 H new ATOM 0 HG1 THR A 14 -0.746 4.325 3.185 1.00 0.00 H new ATOM 0 HG21 THR A 14 2.517 3.522 3.162 1.00 0.00 H new ATOM 0 HG22 THR A 14 2.357 2.748 4.756 1.00 0.00 H new ATOM 0 HG23 THR A 14 1.238 2.315 3.441 1.00 0.00 H new ATOM 196 N PRO A 15 -0.511 5.530 6.855 1.00 0.00 N ATOM 197 CA PRO A 15 -1.228 6.658 7.474 1.00 0.00 C ATOM 198 C PRO A 15 -1.145 7.900 6.581 1.00 0.00 C ATOM 199 O PRO A 15 -1.625 8.959 6.931 1.00 0.00 O ATOM 200 CB PRO A 15 -0.478 6.883 8.789 1.00 0.00 C ATOM 201 CG PRO A 15 0.934 6.278 8.595 1.00 0.00 C ATOM 202 CD PRO A 15 0.827 5.274 7.430 1.00 0.00 C ATOM 0 HA PRO A 15 -2.290 6.460 7.622 1.00 0.00 H new ATOM 0 HB2 PRO A 15 -0.416 7.946 9.024 1.00 0.00 H new ATOM 0 HB3 PRO A 15 -0.996 6.402 9.619 1.00 0.00 H new ATOM 0 HG2 PRO A 15 1.662 7.057 8.369 1.00 0.00 H new ATOM 0 HG3 PRO A 15 1.271 5.781 9.505 1.00 0.00 H new ATOM 0 HD2 PRO A 15 1.614 5.433 6.693 1.00 0.00 H new ATOM 0 HD3 PRO A 15 0.920 4.246 7.780 1.00 0.00 H new ATOM 210 N ASP A 16 -0.539 7.780 5.431 1.00 0.00 N ATOM 211 CA ASP A 16 -0.427 8.957 4.522 1.00 0.00 C ATOM 212 C ASP A 16 -1.508 8.874 3.443 1.00 0.00 C ATOM 213 O ASP A 16 -1.487 9.606 2.474 1.00 0.00 O ATOM 214 CB ASP A 16 0.954 8.961 3.863 1.00 0.00 C ATOM 215 CG ASP A 16 2.026 9.206 4.923 1.00 0.00 C ATOM 216 OD1 ASP A 16 1.684 9.217 6.094 1.00 0.00 O ATOM 217 OD2 ASP A 16 3.175 9.378 4.547 1.00 0.00 O ATOM 0 H ASP A 16 -0.117 6.919 5.082 1.00 0.00 H new ATOM 0 HA ASP A 16 -0.559 9.874 5.096 1.00 0.00 H new ATOM 0 HB2 ASP A 16 1.133 8.009 3.364 1.00 0.00 H new ATOM 0 HB3 ASP A 16 1.001 9.736 3.098 1.00 0.00 H new ATOM 222 N GLY A 17 -2.454 7.988 3.600 1.00 0.00 N ATOM 223 CA GLY A 17 -3.533 7.862 2.580 1.00 0.00 C ATOM 224 C GLY A 17 -3.010 7.074 1.379 1.00 0.00 C ATOM 225 O GLY A 17 -3.503 7.204 0.275 1.00 0.00 O ATOM 0 H GLY A 17 -2.526 7.347 4.390 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -4.398 7.358 3.011 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -3.866 8.850 2.263 1.00 0.00 H new ATOM 229 N ARG A 18 -2.013 6.256 1.582 1.00 0.00 N ATOM 230 CA ARG A 18 -1.460 5.459 0.451 1.00 0.00 C ATOM 231 C ARG A 18 -1.346 3.992 0.868 1.00 0.00 C ATOM 232 O ARG A 18 -1.839 3.591 1.906 1.00 0.00 O ATOM 233 CB ARG A 18 -0.074 5.993 0.083 1.00 0.00 C ATOM 234 CG ARG A 18 -0.159 6.776 -1.229 1.00 0.00 C ATOM 235 CD ARG A 18 1.126 6.565 -2.033 1.00 0.00 C ATOM 236 NE ARG A 18 2.303 6.931 -1.195 1.00 0.00 N ATOM 237 CZ ARG A 18 2.315 8.060 -0.544 1.00 0.00 C ATOM 238 NH1 ARG A 18 1.997 9.170 -1.153 1.00 0.00 N ATOM 239 NH2 ARG A 18 2.648 8.082 0.718 1.00 0.00 N ATOM 0 H ARG A 18 -1.558 6.106 2.482 1.00 0.00 H new ATOM 0 HA ARG A 18 -2.123 5.541 -0.410 1.00 0.00 H new ATOM 0 HB2 ARG A 18 0.302 6.636 0.879 1.00 0.00 H new ATOM 0 HB3 ARG A 18 0.630 5.167 -0.019 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -1.021 6.445 -1.808 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -0.302 7.837 -1.023 1.00 0.00 H new ATOM 0 HD2 ARG A 18 1.202 5.525 -2.351 1.00 0.00 H new ATOM 0 HD3 ARG A 18 1.106 7.174 -2.937 1.00 0.00 H new ATOM 0 HE ARG A 18 3.100 6.297 -1.131 1.00 0.00 H new ATOM 0 HH11 ARG A 18 1.739 9.154 -2.140 1.00 0.00 H new ATOM 0 HH12 ARG A 18 2.007 10.053 -0.642 1.00 0.00 H new ATOM 0 HH21 ARG A 18 2.899 7.216 1.194 1.00 0.00 H new ATOM 0 HH22 ARG A 18 2.657 8.966 1.228 1.00 0.00 H new ATOM 253 N CYS A 19 -0.702 3.187 0.069 1.00 0.00 N ATOM 254 CA CYS A 19 -0.554 1.747 0.420 1.00 0.00 C ATOM 255 C CYS A 19 0.846 1.270 0.035 1.00 0.00 C ATOM 256 O CYS A 19 1.472 1.810 -0.856 1.00 0.00 O ATOM 257 CB CYS A 19 -1.598 0.926 -0.342 1.00 0.00 C ATOM 258 SG CYS A 19 -3.217 1.136 0.439 1.00 0.00 S ATOM 0 H CYS A 19 -0.271 3.465 -0.813 1.00 0.00 H new ATOM 0 HA CYS A 19 -0.701 1.618 1.492 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -1.640 1.247 -1.383 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -1.317 -0.127 -0.344 1.00 0.00 H new ATOM 263 N LYS A 20 1.346 0.265 0.698 1.00 0.00 N ATOM 264 CA LYS A 20 2.708 -0.241 0.367 1.00 0.00 C ATOM 265 C LYS A 20 2.688 -1.771 0.313 1.00 0.00 C ATOM 266 O LYS A 20 1.848 -2.402 0.926 1.00 0.00 O ATOM 267 CB LYS A 20 3.696 0.217 1.442 1.00 0.00 C ATOM 268 CG LYS A 20 3.841 1.739 1.384 1.00 0.00 C ATOM 269 CD LYS A 20 5.108 2.102 0.606 1.00 0.00 C ATOM 270 CE LYS A 20 4.850 3.355 -0.235 1.00 0.00 C ATOM 271 NZ LYS A 20 5.226 4.566 0.550 1.00 0.00 N ATOM 0 H LYS A 20 0.871 -0.228 1.454 1.00 0.00 H new ATOM 0 HA LYS A 20 3.015 0.152 -0.602 1.00 0.00 H new ATOM 0 HB2 LYS A 20 3.345 -0.089 2.428 1.00 0.00 H new ATOM 0 HB3 LYS A 20 4.665 -0.258 1.287 1.00 0.00 H new ATOM 0 HG2 LYS A 20 2.968 2.180 0.904 1.00 0.00 H new ATOM 0 HG3 LYS A 20 3.891 2.149 2.393 1.00 0.00 H new ATOM 0 HD2 LYS A 20 5.933 2.278 1.296 1.00 0.00 H new ATOM 0 HD3 LYS A 20 5.402 1.273 -0.038 1.00 0.00 H new ATOM 0 HE2 LYS A 20 5.429 3.312 -1.158 1.00 0.00 H new ATOM 0 HE3 LYS A 20 3.799 3.405 -0.520 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 5.051 5.418 -0.021 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 4.655 4.608 1.418 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 6.234 4.518 0.800 1.00 0.00 H new ATOM 285 N PRO A 21 3.621 -2.323 -0.422 1.00 0.00 N ATOM 286 CA PRO A 21 3.748 -3.781 -0.581 1.00 0.00 C ATOM 287 C PRO A 21 4.409 -4.395 0.657 1.00 0.00 C ATOM 288 O PRO A 21 5.238 -3.780 1.299 1.00 0.00 O ATOM 289 CB PRO A 21 4.646 -3.931 -1.812 1.00 0.00 C ATOM 290 CG PRO A 21 5.430 -2.604 -1.944 1.00 0.00 C ATOM 291 CD PRO A 21 4.635 -1.543 -1.160 1.00 0.00 C ATOM 0 HA PRO A 21 2.789 -4.287 -0.696 1.00 0.00 H new ATOM 0 HB2 PRO A 21 5.327 -4.774 -1.696 1.00 0.00 H new ATOM 0 HB3 PRO A 21 4.052 -4.122 -2.706 1.00 0.00 H new ATOM 0 HG2 PRO A 21 6.438 -2.708 -1.542 1.00 0.00 H new ATOM 0 HG3 PRO A 21 5.532 -2.317 -2.991 1.00 0.00 H new ATOM 0 HD2 PRO A 21 5.279 -0.984 -0.481 1.00 0.00 H new ATOM 0 HD3 PRO A 21 4.171 -0.818 -1.829 1.00 0.00 H new ATOM 299 N THR A 22 4.048 -5.601 0.999 1.00 0.00 N ATOM 300 CA THR A 22 4.656 -6.248 2.195 1.00 0.00 C ATOM 301 C THR A 22 5.461 -7.474 1.759 1.00 0.00 C ATOM 302 O THR A 22 5.533 -8.463 2.461 1.00 0.00 O ATOM 303 CB THR A 22 3.548 -6.679 3.162 1.00 0.00 C ATOM 304 OG1 THR A 22 4.131 -7.333 4.281 1.00 0.00 O ATOM 305 CG2 THR A 22 2.587 -7.633 2.454 1.00 0.00 C ATOM 0 H THR A 22 3.359 -6.166 0.502 1.00 0.00 H new ATOM 0 HA THR A 22 5.317 -5.540 2.694 1.00 0.00 H new ATOM 0 HB THR A 22 2.997 -5.801 3.498 1.00 0.00 H new ATOM 0 HG1 THR A 22 4.756 -8.020 3.969 1.00 0.00 H new ATOM 0 HG21 THR A 22 1.801 -7.937 3.145 1.00 0.00 H new ATOM 0 HG22 THR A 22 2.141 -7.130 1.596 1.00 0.00 H new ATOM 0 HG23 THR A 22 3.132 -8.514 2.115 1.00 0.00 H new ATOM 313 N PHE A 23 6.071 -7.415 0.607 1.00 0.00 N ATOM 314 CA PHE A 23 6.874 -8.575 0.128 1.00 0.00 C ATOM 315 C PHE A 23 8.364 -8.279 0.320 1.00 0.00 C ATOM 316 O PHE A 23 9.208 -9.121 0.085 1.00 0.00 O ATOM 317 CB PHE A 23 6.590 -8.814 -1.357 1.00 0.00 C ATOM 318 CG PHE A 23 6.456 -10.297 -1.612 1.00 0.00 C ATOM 319 CD1 PHE A 23 5.432 -11.024 -0.995 1.00 0.00 C ATOM 320 CD2 PHE A 23 7.358 -10.944 -2.466 1.00 0.00 C ATOM 321 CE1 PHE A 23 5.308 -12.398 -1.230 1.00 0.00 C ATOM 322 CE2 PHE A 23 7.235 -12.318 -2.703 1.00 0.00 C ATOM 323 CZ PHE A 23 6.209 -13.046 -2.084 1.00 0.00 C ATOM 0 H PHE A 23 6.048 -6.613 -0.023 1.00 0.00 H new ATOM 0 HA PHE A 23 6.603 -9.464 0.698 1.00 0.00 H new ATOM 0 HB2 PHE A 23 5.675 -8.300 -1.651 1.00 0.00 H new ATOM 0 HB3 PHE A 23 7.396 -8.401 -1.963 1.00 0.00 H new ATOM 0 HD1 PHE A 23 4.737 -10.524 -0.337 1.00 0.00 H new ATOM 0 HD2 PHE A 23 8.149 -10.383 -2.942 1.00 0.00 H new ATOM 0 HE1 PHE A 23 4.518 -12.958 -0.753 1.00 0.00 H new ATOM 0 HE2 PHE A 23 7.930 -12.817 -3.362 1.00 0.00 H new ATOM 0 HZ PHE A 23 6.114 -14.106 -2.266 1.00 0.00 H new ATOM 333 N TYR A 24 8.694 -7.089 0.747 1.00 0.00 N ATOM 334 CA TYR A 24 10.129 -6.742 0.952 1.00 0.00 C ATOM 335 C TYR A 24 10.683 -7.540 2.134 1.00 0.00 C ATOM 336 O TYR A 24 11.880 -7.633 2.327 1.00 0.00 O ATOM 337 CB TYR A 24 10.255 -5.245 1.244 1.00 0.00 C ATOM 338 CG TYR A 24 10.322 -4.482 -0.057 1.00 0.00 C ATOM 339 CD1 TYR A 24 11.446 -4.604 -0.884 1.00 0.00 C ATOM 340 CD2 TYR A 24 9.260 -3.652 -0.437 1.00 0.00 C ATOM 341 CE1 TYR A 24 11.508 -3.897 -2.090 1.00 0.00 C ATOM 342 CE2 TYR A 24 9.323 -2.945 -1.644 1.00 0.00 C ATOM 343 CZ TYR A 24 10.446 -3.068 -2.471 1.00 0.00 C ATOM 344 OH TYR A 24 10.508 -2.369 -3.660 1.00 0.00 O ATOM 0 H TYR A 24 8.032 -6.343 0.962 1.00 0.00 H new ATOM 0 HA TYR A 24 10.694 -6.986 0.052 1.00 0.00 H new ATOM 0 HB2 TYR A 24 9.403 -4.906 1.833 1.00 0.00 H new ATOM 0 HB3 TYR A 24 11.149 -5.053 1.837 1.00 0.00 H new ATOM 0 HD1 TYR A 24 12.265 -5.244 -0.591 1.00 0.00 H new ATOM 0 HD2 TYR A 24 8.393 -3.557 0.200 1.00 0.00 H new ATOM 0 HE1 TYR A 24 12.375 -3.991 -2.727 1.00 0.00 H new ATOM 0 HE2 TYR A 24 8.505 -2.304 -1.937 1.00 0.00 H new ATOM 0 HH TYR A 24 9.689 -1.843 -3.773 1.00 0.00 H new ATOM 354 N GLN A 25 9.823 -8.119 2.928 1.00 0.00 N ATOM 355 CA GLN A 25 10.301 -8.910 4.095 1.00 0.00 C ATOM 356 C GLN A 25 10.894 -10.234 3.607 1.00 0.00 C ATOM 357 O GLN A 25 11.023 -11.137 4.418 1.00 0.00 O ATOM 358 CB GLN A 25 9.129 -9.191 5.035 1.00 0.00 C ATOM 359 CG GLN A 25 8.906 -7.986 5.950 1.00 0.00 C ATOM 360 CD GLN A 25 9.686 -8.180 7.251 1.00 0.00 C ATOM 361 OE1 GLN A 25 10.708 -8.838 7.267 1.00 0.00 O ATOM 362 NE2 GLN A 25 9.248 -7.630 8.350 1.00 0.00 N ATOM 363 OXT GLN A 25 11.211 -10.322 2.433 1.00 0.00 O ATOM 0 H GLN A 25 8.810 -8.078 2.818 1.00 0.00 H new ATOM 0 HA GLN A 25 11.066 -8.345 4.628 1.00 0.00 H new ATOM 0 HB2 GLN A 25 8.227 -9.394 4.458 1.00 0.00 H new ATOM 0 HB3 GLN A 25 9.333 -10.080 5.631 1.00 0.00 H new ATOM 0 HG2 GLN A 25 9.231 -7.073 5.452 1.00 0.00 H new ATOM 0 HG3 GLN A 25 7.844 -7.871 6.165 1.00 0.00 H new ATOM 0 HE21 GLN A 25 8.391 -7.078 8.337 1.00 0.00 H new ATOM 0 HE22 GLN A 25 9.763 -7.752 9.222 1.00 0.00 H new TER 372 GLN A 25