USER MOD reduce.3.24.130724 H: found=0, std=0, add=189, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 189 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 19 ASN : amide:sc= 0.901 K(o=1.9,f=-6.4!) USER MOD Set 1.2: A 20 LYS NZ :NH3+ -167:sc= 1.04 (180deg=-0.0884) USER MOD Set 2.1: A 7 TYR OH : rot 152:sc= 0.703 USER MOD Set 2.2: A 11 GLN : amide:sc= 1.02 K(o=2.1,f=3) USER MOD Set 2.3: A 14 GLN : amide:sc= 0.329 K(o=2.1,f=3) USER MOD Single : A 1 PHE N :NH3+ 133:sc= 0.0341 (180deg=0) USER MOD Single : A 6 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ -170:sc= 0 (180deg=-0.085) USER MOD Single : A 22 GLN : amide:sc= 1.07 K(o=1.1,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 -4.603 6.367 0.692 1.00 10.00 N ATOM 2 CA PHE A 1 -3.301 6.195 1.363 1.00 10.00 C ATOM 3 C PHE A 1 -3.496 5.710 2.800 1.00 10.00 C ATOM 4 O PHE A 1 -4.471 6.079 3.450 1.00 10.00 O ATOM 5 CB PHE A 1 -2.502 7.505 1.341 1.00 10.00 C ATOM 6 CG PHE A 1 -1.174 7.442 2.076 1.00 10.00 C ATOM 7 CD1 PHE A 1 -0.079 6.777 1.495 1.00 10.00 C ATOM 8 CD2 PHE A 1 -1.057 7.981 3.373 1.00 10.00 C ATOM 9 CE1 PHE A 1 1.136 6.675 2.195 1.00 10.00 C ATOM 10 CE2 PHE A 1 0.160 7.882 4.069 1.00 10.00 C ATOM 11 CZ PHE A 1 1.258 7.236 3.477 1.00 10.00 C ATOM 0 H1 PHE A 1 -4.623 7.285 0.203 1.00 10.00 H new ATOM 0 H2 PHE A 1 -4.741 5.603 0.000 1.00 10.00 H new ATOM 0 H3 PHE A 1 -5.365 6.335 1.399 1.00 10.00 H new ATOM 0 HA PHE A 1 -2.734 5.439 0.819 1.00 10.00 H new ATOM 0 HB2 PHE A 1 -2.317 7.786 0.304 1.00 10.00 H new ATOM 0 HB3 PHE A 1 -3.110 8.295 1.782 1.00 10.00 H new ATOM 0 HD1 PHE A 1 -0.172 6.344 0.510 1.00 10.00 H new ATOM 0 HD2 PHE A 1 -1.903 8.470 3.832 1.00 10.00 H new ATOM 0 HE1 PHE A 1 1.976 6.165 1.747 1.00 10.00 H new ATOM 0 HE2 PHE A 1 0.251 8.303 5.059 1.00 10.00 H new ATOM 0 HZ PHE A 1 2.196 7.171 4.008 1.00 10.00 H new ATOM 23 N VAL A 2 -2.553 4.904 3.295 1.00 10.00 N ATOM 24 CA VAL A 2 -2.453 4.504 4.689 1.00 10.00 C ATOM 25 C VAL A 2 -0.977 4.620 5.071 1.00 10.00 C ATOM 26 O VAL A 2 -0.121 4.390 4.215 1.00 10.00 O ATOM 27 CB VAL A 2 -2.986 3.073 4.890 1.00 10.00 C ATOM 28 CG1 VAL A 2 -4.515 3.045 4.769 1.00 10.00 C ATOM 29 CG2 VAL A 2 -2.393 2.054 3.907 1.00 10.00 C ATOM 0 H VAL A 2 -1.818 4.503 2.713 1.00 10.00 H new ATOM 0 HA VAL A 2 -3.062 5.143 5.329 1.00 10.00 H new ATOM 0 HB VAL A 2 -2.674 2.781 5.893 1.00 10.00 H new ATOM 0 HG11 VAL A 2 -4.873 2.026 4.914 1.00 10.00 H new ATOM 0 HG12 VAL A 2 -4.952 3.694 5.528 1.00 10.00 H new ATOM 0 HG13 VAL A 2 -4.808 3.395 3.779 1.00 10.00 H new ATOM 0 HG21 VAL A 2 -2.813 1.068 4.107 1.00 10.00 H new ATOM 0 HG22 VAL A 2 -2.634 2.351 2.886 1.00 10.00 H new ATOM 0 HG23 VAL A 2 -1.310 2.018 4.029 1.00 10.00 H new ATOM 39 N PRO A 3 -0.639 4.985 6.317 1.00 10.00 N ATOM 40 CA PRO A 3 0.735 5.257 6.712 1.00 10.00 C ATOM 41 C PRO A 3 1.520 3.963 6.977 1.00 10.00 C ATOM 42 O PRO A 3 2.189 3.851 8.000 1.00 10.00 O ATOM 43 CB PRO A 3 0.605 6.144 7.958 1.00 10.00 C ATOM 44 CG PRO A 3 -0.674 5.613 8.608 1.00 10.00 C ATOM 45 CD PRO A 3 -1.557 5.317 7.396 1.00 10.00 C ATOM 0 HA PRO A 3 1.305 5.754 5.927 1.00 10.00 H new ATOM 0 HB2 PRO A 3 1.467 6.046 8.618 1.00 10.00 H new ATOM 0 HB3 PRO A 3 0.521 7.199 7.698 1.00 10.00 H new ATOM 0 HG2 PRO A 3 -0.487 4.719 9.203 1.00 10.00 H new ATOM 0 HG3 PRO A 3 -1.128 6.348 9.272 1.00 10.00 H new ATOM 0 HD2 PRO A 3 -2.238 4.491 7.599 1.00 10.00 H new ATOM 0 HD3 PRO A 3 -2.171 6.180 7.137 1.00 10.00 H new ATOM 53 N ILE A 4 1.505 3.013 6.036 1.00 10.00 N ATOM 54 CA ILE A 4 2.136 1.699 6.168 1.00 10.00 C ATOM 55 C ILE A 4 3.550 1.771 6.752 1.00 10.00 C ATOM 56 O ILE A 4 3.862 1.115 7.742 1.00 10.00 O ATOM 57 CB ILE A 4 2.129 0.916 4.832 1.00 10.00 C ATOM 58 CG1 ILE A 4 1.925 1.733 3.538 1.00 10.00 C ATOM 59 CG2 ILE A 4 1.031 -0.154 4.892 1.00 10.00 C ATOM 60 CD1 ILE A 4 2.934 2.853 3.262 1.00 10.00 C ATOM 0 H ILE A 4 1.040 3.142 5.137 1.00 10.00 H new ATOM 0 HA ILE A 4 1.525 1.149 6.884 1.00 10.00 H new ATOM 0 HB ILE A 4 3.139 0.512 4.756 1.00 10.00 H new ATOM 0 HG12 ILE A 4 1.944 1.043 2.694 1.00 10.00 H new ATOM 0 HG13 ILE A 4 0.928 2.173 3.568 1.00 10.00 H new ATOM 0 HG21 ILE A 4 1.016 -0.713 3.956 1.00 10.00 H new ATOM 0 HG22 ILE A 4 1.232 -0.836 5.718 1.00 10.00 H new ATOM 0 HG23 ILE A 4 0.064 0.325 5.044 1.00 10.00 H new ATOM 0 HD11 ILE A 4 2.680 3.349 2.325 1.00 10.00 H new ATOM 0 HD12 ILE A 4 2.905 3.578 4.076 1.00 10.00 H new ATOM 0 HD13 ILE A 4 3.936 2.430 3.189 1.00 10.00 H new ATOM 72 N PHE A 5 4.380 2.607 6.133 1.00 10.00 N ATOM 73 CA PHE A 5 5.694 2.991 6.623 1.00 10.00 C ATOM 74 C PHE A 5 5.733 4.523 6.672 1.00 10.00 C ATOM 75 O PHE A 5 6.754 5.150 6.389 1.00 10.00 O ATOM 76 CB PHE A 5 6.751 2.391 5.688 1.00 10.00 C ATOM 77 CG PHE A 5 6.623 0.894 5.484 1.00 10.00 C ATOM 78 CD1 PHE A 5 6.892 0.018 6.552 1.00 10.00 C ATOM 79 CD2 PHE A 5 6.173 0.376 4.254 1.00 10.00 C ATOM 80 CE1 PHE A 5 6.734 -1.369 6.385 1.00 10.00 C ATOM 81 CE2 PHE A 5 6.015 -1.011 4.088 1.00 10.00 C ATOM 82 CZ PHE A 5 6.298 -1.884 5.152 1.00 10.00 C ATOM 0 H PHE A 5 4.144 3.050 5.245 1.00 10.00 H new ATOM 0 HA PHE A 5 5.901 2.615 7.625 1.00 10.00 H new ATOM 0 HB2 PHE A 5 6.685 2.885 4.719 1.00 10.00 H new ATOM 0 HB3 PHE A 5 7.741 2.608 6.090 1.00 10.00 H new ATOM 0 HD1 PHE A 5 7.221 0.412 7.502 1.00 10.00 H new ATOM 0 HD2 PHE A 5 5.949 1.046 3.437 1.00 10.00 H new ATOM 0 HE1 PHE A 5 6.948 -2.039 7.205 1.00 10.00 H new ATOM 0 HE2 PHE A 5 5.676 -1.406 3.142 1.00 10.00 H new ATOM 0 HZ PHE A 5 6.181 -2.950 5.023 1.00 10.00 H new ATOM 92 N THR A 6 4.564 5.117 6.950 1.00 10.00 N ATOM 93 CA THR A 6 4.301 6.558 6.931 1.00 10.00 C ATOM 94 C THR A 6 4.868 7.252 5.680 1.00 10.00 C ATOM 95 O THR A 6 5.182 8.437 5.715 1.00 10.00 O ATOM 96 CB THR A 6 4.785 7.184 8.253 1.00 10.00 C ATOM 97 OG1 THR A 6 4.446 6.333 9.331 1.00 10.00 O ATOM 98 CG2 THR A 6 4.114 8.531 8.542 1.00 10.00 C ATOM 0 H THR A 6 3.738 4.577 7.206 1.00 10.00 H new ATOM 0 HA THR A 6 3.225 6.716 6.859 1.00 10.00 H new ATOM 0 HB THR A 6 5.861 7.324 8.153 1.00 10.00 H new ATOM 0 HG1 THR A 6 4.756 6.731 10.172 1.00 10.00 H new ATOM 0 HG21 THR A 6 4.489 8.930 9.484 1.00 10.00 H new ATOM 0 HG22 THR A 6 4.340 9.230 7.737 1.00 10.00 H new ATOM 0 HG23 THR A 6 3.035 8.393 8.611 1.00 10.00 H new ATOM 106 N TYR A 7 5.006 6.509 4.574 1.00 10.00 N ATOM 107 CA TYR A 7 5.709 6.857 3.342 1.00 10.00 C ATOM 108 C TYR A 7 7.208 7.067 3.586 1.00 10.00 C ATOM 109 O TYR A 7 8.046 6.367 3.021 1.00 10.00 O ATOM 110 CB TYR A 7 5.049 8.042 2.623 1.00 10.00 C ATOM 111 CG TYR A 7 5.704 8.383 1.300 1.00 10.00 C ATOM 112 CD1 TYR A 7 5.589 7.500 0.210 1.00 10.00 C ATOM 113 CD2 TYR A 7 6.477 9.552 1.174 1.00 10.00 C ATOM 114 CE1 TYR A 7 6.244 7.784 -1.001 1.00 10.00 C ATOM 115 CE2 TYR A 7 7.114 9.845 -0.044 1.00 10.00 C ATOM 116 CZ TYR A 7 7.005 8.958 -1.128 1.00 10.00 C ATOM 117 OH TYR A 7 7.667 9.227 -2.291 1.00 10.00 O ATOM 0 H TYR A 7 4.595 5.577 4.518 1.00 10.00 H new ATOM 0 HA TYR A 7 5.625 6.007 2.665 1.00 10.00 H new ATOM 0 HB2 TYR A 7 3.997 7.813 2.451 1.00 10.00 H new ATOM 0 HB3 TYR A 7 5.083 8.916 3.273 1.00 10.00 H new ATOM 0 HD1 TYR A 7 4.996 6.602 0.304 1.00 10.00 H new ATOM 0 HD2 TYR A 7 6.581 10.224 2.013 1.00 10.00 H new ATOM 0 HE1 TYR A 7 6.162 7.100 -1.833 1.00 10.00 H new ATOM 0 HE2 TYR A 7 7.688 10.754 -0.147 1.00 10.00 H new ATOM 0 HH TYR A 7 7.751 10.197 -2.403 1.00 10.00 H new ATOM 127 N GLY A 8 7.539 8.021 4.449 1.00 10.00 N ATOM 128 CA GLY A 8 8.888 8.422 4.806 1.00 10.00 C ATOM 129 C GLY A 8 9.799 7.235 5.108 1.00 10.00 C ATOM 130 O GLY A 8 10.921 7.183 4.611 1.00 10.00 O ATOM 0 H GLY A 8 6.831 8.563 4.944 1.00 10.00 H new ATOM 0 HA2 GLY A 8 9.317 9.004 3.990 1.00 10.00 H new ATOM 0 HA3 GLY A 8 8.849 9.075 5.678 1.00 10.00 H new ATOM 134 N GLU A 9 9.338 6.266 5.907 1.00 10.00 N ATOM 135 CA GLU A 9 10.181 5.129 6.249 1.00 10.00 C ATOM 136 C GLU A 9 10.316 4.174 5.057 1.00 10.00 C ATOM 137 O GLU A 9 11.334 3.497 4.930 1.00 10.00 O ATOM 138 CB GLU A 9 9.687 4.434 7.522 1.00 10.00 C ATOM 139 CG GLU A 9 9.631 5.404 8.708 1.00 10.00 C ATOM 140 CD GLU A 9 9.280 4.665 9.994 1.00 10.00 C ATOM 141 OE1 GLU A 9 8.069 4.426 10.195 1.00 10.00 O ATOM 142 OE2 GLU A 9 10.231 4.335 10.736 1.00 10.00 O ATOM 0 H GLU A 9 8.405 6.250 6.319 1.00 10.00 H new ATOM 0 HA GLU A 9 11.184 5.493 6.473 1.00 10.00 H new ATOM 0 HB2 GLU A 9 8.696 4.014 7.347 1.00 10.00 H new ATOM 0 HB3 GLU A 9 10.348 3.601 7.763 1.00 10.00 H new ATOM 0 HG2 GLU A 9 10.593 5.904 8.821 1.00 10.00 H new ATOM 0 HG3 GLU A 9 8.890 6.180 8.515 1.00 10.00 H new ATOM 149 N LEU A 10 9.326 4.146 4.156 1.00 10.00 N ATOM 150 CA LEU A 10 9.457 3.438 2.887 1.00 10.00 C ATOM 151 C LEU A 10 10.592 4.095 2.102 1.00 10.00 C ATOM 152 O LEU A 10 11.497 3.416 1.623 1.00 10.00 O ATOM 153 CB LEU A 10 8.139 3.481 2.089 1.00 10.00 C ATOM 154 CG LEU A 10 7.885 2.210 1.262 1.00 10.00 C ATOM 155 CD1 LEU A 10 6.517 2.327 0.578 1.00 10.00 C ATOM 156 CD2 LEU A 10 8.962 1.973 0.198 1.00 10.00 C ATOM 0 H LEU A 10 8.426 4.608 4.287 1.00 10.00 H new ATOM 0 HA LEU A 10 9.682 2.387 3.067 1.00 10.00 H new ATOM 0 HB2 LEU A 10 7.309 3.628 2.780 1.00 10.00 H new ATOM 0 HB3 LEU A 10 8.155 4.343 1.422 1.00 10.00 H new ATOM 0 HG LEU A 10 7.912 1.361 1.945 1.00 10.00 H new ATOM 0 HD11 LEU A 10 6.327 1.430 -0.011 1.00 10.00 H new ATOM 0 HD12 LEU A 10 5.740 2.435 1.335 1.00 10.00 H new ATOM 0 HD13 LEU A 10 6.511 3.199 -0.076 1.00 10.00 H new ATOM 0 HD21 LEU A 10 8.732 1.063 -0.356 1.00 10.00 H new ATOM 0 HD22 LEU A 10 8.987 2.819 -0.489 1.00 10.00 H new ATOM 0 HD23 LEU A 10 9.934 1.869 0.681 1.00 10.00 H new ATOM 168 N GLN A 11 10.558 5.427 1.996 1.00 10.00 N ATOM 169 CA GLN A 11 11.607 6.176 1.321 1.00 10.00 C ATOM 170 C GLN A 11 12.965 5.863 1.957 1.00 10.00 C ATOM 171 O GLN A 11 13.921 5.553 1.256 1.00 10.00 O ATOM 172 CB GLN A 11 11.307 7.683 1.349 1.00 10.00 C ATOM 173 CG GLN A 11 11.938 8.390 0.140 1.00 10.00 C ATOM 174 CD GLN A 11 10.962 8.453 -1.030 1.00 10.00 C ATOM 175 OE1 GLN A 11 10.894 7.546 -1.857 1.00 10.00 O ATOM 176 NE2 GLN A 11 10.172 9.518 -1.091 1.00 10.00 N ATOM 0 H GLN A 11 9.808 6.006 2.374 1.00 10.00 H new ATOM 0 HA GLN A 11 11.642 5.871 0.275 1.00 10.00 H new ATOM 0 HB2 GLN A 11 10.229 7.843 1.347 1.00 10.00 H new ATOM 0 HB3 GLN A 11 11.692 8.118 2.271 1.00 10.00 H new ATOM 0 HG2 GLN A 11 12.239 9.399 0.421 1.00 10.00 H new ATOM 0 HG3 GLN A 11 12.841 7.861 -0.164 1.00 10.00 H new ATOM 0 HE21 GLN A 11 10.253 10.254 -0.389 1.00 10.00 H new ATOM 0 HE22 GLN A 11 9.484 9.600 -1.839 1.00 10.00 H new ATOM 185 N ARG A 12 13.052 5.909 3.287 1.00 10.00 N ATOM 186 CA ARG A 12 14.275 5.577 4.005 1.00 10.00 C ATOM 187 C ARG A 12 14.771 4.180 3.616 1.00 10.00 C ATOM 188 O ARG A 12 15.930 4.017 3.237 1.00 10.00 O ATOM 189 CB ARG A 12 14.027 5.684 5.512 1.00 10.00 C ATOM 190 CG ARG A 12 15.326 5.512 6.307 1.00 10.00 C ATOM 191 CD ARG A 12 15.036 5.583 7.810 1.00 10.00 C ATOM 192 NE ARG A 12 14.192 4.454 8.232 1.00 10.00 N ATOM 193 CZ ARG A 12 13.282 4.475 9.218 1.00 10.00 C ATOM 194 NH1 ARG A 12 13.125 5.550 9.995 1.00 10.00 N ATOM 195 NH2 ARG A 12 12.514 3.402 9.425 1.00 10.00 N ATOM 0 H ARG A 12 12.276 6.177 3.892 1.00 10.00 H new ATOM 0 HA ARG A 12 15.057 6.285 3.731 1.00 10.00 H new ATOM 0 HB2 ARG A 12 13.584 6.653 5.741 1.00 10.00 H new ATOM 0 HB3 ARG A 12 13.308 4.924 5.819 1.00 10.00 H new ATOM 0 HG2 ARG A 12 15.787 4.555 6.062 1.00 10.00 H new ATOM 0 HG3 ARG A 12 16.038 6.289 6.029 1.00 10.00 H new ATOM 0 HD2 ARG A 12 15.973 5.571 8.367 1.00 10.00 H new ATOM 0 HD3 ARG A 12 14.538 6.523 8.045 1.00 10.00 H new ATOM 0 HE ARG A 12 14.309 3.575 7.729 1.00 10.00 H new ATOM 0 HH11 ARG A 12 13.703 6.377 9.845 1.00 10.00 H new ATOM 0 HH12 ARG A 12 12.427 5.544 10.739 1.00 10.00 H new ATOM 0 HH21 ARG A 12 12.622 2.576 8.836 1.00 10.00 H new ATOM 0 HH22 ARG A 12 11.819 3.408 10.172 1.00 10.00 H new ATOM 209 N MET A 13 13.900 3.170 3.712 1.00 10.00 N ATOM 210 CA MET A 13 14.239 1.802 3.346 1.00 10.00 C ATOM 211 C MET A 13 14.756 1.756 1.908 1.00 10.00 C ATOM 212 O MET A 13 15.818 1.197 1.651 1.00 10.00 O ATOM 213 CB MET A 13 13.019 0.894 3.576 1.00 10.00 C ATOM 214 CG MET A 13 13.299 -0.583 3.262 1.00 10.00 C ATOM 215 SD MET A 13 13.230 -1.051 1.510 1.00 10.00 S ATOM 216 CE MET A 13 13.690 -2.792 1.632 1.00 10.00 C ATOM 0 H MET A 13 12.943 3.284 4.046 1.00 10.00 H new ATOM 0 HA MET A 13 15.045 1.428 3.978 1.00 10.00 H new ATOM 0 HB2 MET A 13 12.697 0.984 4.614 1.00 10.00 H new ATOM 0 HB3 MET A 13 12.193 1.241 2.955 1.00 10.00 H new ATOM 0 HG2 MET A 13 14.288 -0.834 3.646 1.00 10.00 H new ATOM 0 HG3 MET A 13 12.580 -1.193 3.809 1.00 10.00 H new ATOM 0 HE1 MET A 13 13.697 -3.237 0.637 1.00 10.00 H new ATOM 0 HE2 MET A 13 14.683 -2.876 2.074 1.00 10.00 H new ATOM 0 HE3 MET A 13 12.968 -3.316 2.259 1.00 10.00 H new ATOM 226 N GLN A 14 14.023 2.368 0.978 1.00 10.00 N ATOM 227 CA GLN A 14 14.399 2.461 -0.423 1.00 10.00 C ATOM 228 C GLN A 14 15.803 3.062 -0.558 1.00 10.00 C ATOM 229 O GLN A 14 16.648 2.503 -1.254 1.00 10.00 O ATOM 230 CB GLN A 14 13.334 3.302 -1.138 1.00 10.00 C ATOM 231 CG GLN A 14 13.502 3.429 -2.657 1.00 10.00 C ATOM 232 CD GLN A 14 12.833 4.709 -3.155 1.00 10.00 C ATOM 233 OE1 GLN A 14 13.405 5.446 -3.951 1.00 10.00 O ATOM 234 NE2 GLN A 14 11.644 5.011 -2.639 1.00 10.00 N ATOM 0 H GLN A 14 13.133 2.821 1.187 1.00 10.00 H new ATOM 0 HA GLN A 14 14.441 1.474 -0.884 1.00 10.00 H new ATOM 0 HB2 GLN A 14 12.356 2.867 -0.933 1.00 10.00 H new ATOM 0 HB3 GLN A 14 13.335 4.302 -0.705 1.00 10.00 H new ATOM 0 HG2 GLN A 14 14.561 3.440 -2.914 1.00 10.00 H new ATOM 0 HG3 GLN A 14 13.063 2.563 -3.153 1.00 10.00 H new ATOM 0 HE21 GLN A 14 11.198 4.374 -1.979 1.00 10.00 H new ATOM 0 HE22 GLN A 14 11.179 5.880 -2.903 1.00 10.00 H new ATOM 243 N GLU A 15 16.063 4.189 0.111 1.00 10.00 N ATOM 244 CA GLU A 15 17.349 4.871 0.069 1.00 10.00 C ATOM 245 C GLU A 15 18.457 3.947 0.576 1.00 10.00 C ATOM 246 O GLU A 15 19.497 3.823 -0.070 1.00 10.00 O ATOM 247 CB GLU A 15 17.283 6.166 0.889 1.00 10.00 C ATOM 248 CG GLU A 15 16.430 7.235 0.190 1.00 10.00 C ATOM 249 CD GLU A 15 16.104 8.383 1.140 1.00 10.00 C ATOM 250 OE1 GLU A 15 17.060 9.098 1.510 1.00 10.00 O ATOM 251 OE2 GLU A 15 14.911 8.521 1.488 1.00 10.00 O ATOM 0 H GLU A 15 15.375 4.655 0.702 1.00 10.00 H new ATOM 0 HA GLU A 15 17.581 5.134 -0.963 1.00 10.00 H new ATOM 0 HB2 GLU A 15 16.866 5.953 1.873 1.00 10.00 H new ATOM 0 HB3 GLU A 15 18.291 6.550 1.046 1.00 10.00 H new ATOM 0 HG2 GLU A 15 16.963 7.619 -0.680 1.00 10.00 H new ATOM 0 HG3 GLU A 15 15.506 6.787 -0.175 1.00 10.00 H new ATOM 258 N LYS A 16 18.243 3.285 1.716 1.00 10.00 N ATOM 259 CA LYS A 16 19.196 2.307 2.226 1.00 10.00 C ATOM 260 C LYS A 16 19.425 1.201 1.191 1.00 10.00 C ATOM 261 O LYS A 16 20.565 0.836 0.906 1.00 10.00 O ATOM 262 CB LYS A 16 18.714 1.740 3.567 1.00 10.00 C ATOM 263 CG LYS A 16 18.809 2.796 4.676 1.00 10.00 C ATOM 264 CD LYS A 16 18.268 2.226 5.993 1.00 10.00 C ATOM 265 CE LYS A 16 18.433 3.216 7.154 1.00 10.00 C ATOM 266 NZ LYS A 16 19.849 3.431 7.501 1.00 10.00 N ATOM 0 H LYS A 16 17.417 3.411 2.301 1.00 10.00 H new ATOM 0 HA LYS A 16 20.153 2.799 2.403 1.00 10.00 H new ATOM 0 HB2 LYS A 16 17.683 1.399 3.472 1.00 10.00 H new ATOM 0 HB3 LYS A 16 19.314 0.871 3.835 1.00 10.00 H new ATOM 0 HG2 LYS A 16 19.845 3.108 4.804 1.00 10.00 H new ATOM 0 HG3 LYS A 16 18.242 3.683 4.394 1.00 10.00 H new ATOM 0 HD2 LYS A 16 17.213 1.977 5.875 1.00 10.00 H new ATOM 0 HD3 LYS A 16 18.790 1.299 6.229 1.00 10.00 H new ATOM 0 HE2 LYS A 16 17.977 4.169 6.885 1.00 10.00 H new ATOM 0 HE3 LYS A 16 17.899 2.842 8.027 1.00 10.00 H new ATOM 0 HZ1 LYS A 16 19.911 3.968 8.390 1.00 10.00 H new ATOM 0 HZ2 LYS A 16 20.321 2.512 7.618 1.00 10.00 H new ATOM 0 HZ3 LYS A 16 20.315 3.966 6.741 1.00 10.00 H new ATOM 280 N GLU A 17 18.345 0.678 0.610 1.00 10.00 N ATOM 281 CA GLU A 17 18.412 -0.378 -0.385 1.00 10.00 C ATOM 282 C GLU A 17 19.263 0.071 -1.578 1.00 10.00 C ATOM 283 O GLU A 17 20.140 -0.671 -2.008 1.00 10.00 O ATOM 284 CB GLU A 17 16.990 -0.807 -0.777 1.00 10.00 C ATOM 285 CG GLU A 17 16.968 -2.128 -1.560 1.00 10.00 C ATOM 286 CD GLU A 17 17.374 -3.313 -0.688 1.00 10.00 C ATOM 287 OE1 GLU A 17 16.528 -3.725 0.134 1.00 10.00 O ATOM 288 OE2 GLU A 17 18.521 -3.779 -0.854 1.00 10.00 O ATOM 0 H GLU A 17 17.395 0.982 0.822 1.00 10.00 H new ATOM 0 HA GLU A 17 18.906 -1.257 0.029 1.00 10.00 H new ATOM 0 HB2 GLU A 17 16.385 -0.912 0.123 1.00 10.00 H new ATOM 0 HB3 GLU A 17 16.531 -0.024 -1.380 1.00 10.00 H new ATOM 0 HG2 GLU A 17 15.968 -2.297 -1.959 1.00 10.00 H new ATOM 0 HG3 GLU A 17 17.644 -2.056 -2.412 1.00 10.00 H new ATOM 295 N ARG A 18 19.050 1.290 -2.088 1.00 10.00 N ATOM 296 CA ARG A 18 19.907 1.867 -3.120 1.00 10.00 C ATOM 297 C ARG A 18 21.357 1.901 -2.626 1.00 10.00 C ATOM 298 O ARG A 18 22.259 1.411 -3.301 1.00 10.00 O ATOM 299 CB ARG A 18 19.463 3.293 -3.503 1.00 10.00 C ATOM 300 CG ARG A 18 18.542 3.391 -4.730 1.00 10.00 C ATOM 301 CD ARG A 18 17.056 3.204 -4.408 1.00 10.00 C ATOM 302 NE ARG A 18 16.739 1.837 -3.981 1.00 10.00 N ATOM 303 CZ ARG A 18 16.618 0.780 -4.798 1.00 10.00 C ATOM 304 NH1 ARG A 18 16.834 0.911 -6.111 1.00 10.00 N ATOM 305 NH2 ARG A 18 16.277 -0.410 -4.298 1.00 10.00 N ATOM 0 H ARG A 18 18.284 1.897 -1.797 1.00 10.00 H new ATOM 0 HA ARG A 18 19.826 1.240 -4.008 1.00 10.00 H new ATOM 0 HB2 ARG A 18 18.951 3.737 -2.649 1.00 10.00 H new ATOM 0 HB3 ARG A 18 20.353 3.894 -3.689 1.00 10.00 H new ATOM 0 HG2 ARG A 18 18.682 4.364 -5.200 1.00 10.00 H new ATOM 0 HG3 ARG A 18 18.843 2.639 -5.459 1.00 10.00 H new ATOM 0 HD2 ARG A 18 16.768 3.902 -3.622 1.00 10.00 H new ATOM 0 HD3 ARG A 18 16.463 3.452 -5.288 1.00 10.00 H new ATOM 0 HE ARG A 18 16.599 1.677 -2.983 1.00 10.00 H new ATOM 0 HH11 ARG A 18 17.093 1.819 -6.497 1.00 10.00 H new ATOM 0 HH12 ARG A 18 16.740 0.103 -6.726 1.00 10.00 H new ATOM 0 HH21 ARG A 18 16.109 -0.514 -3.297 1.00 10.00 H new ATOM 0 HH22 ARG A 18 16.184 -1.216 -4.917 1.00 10.00 H new ATOM 319 N ASN A 19 21.578 2.512 -1.457 1.00 10.00 N ATOM 320 CA ASN A 19 22.903 2.733 -0.890 1.00 10.00 C ATOM 321 C ASN A 19 23.713 1.439 -0.799 1.00 10.00 C ATOM 322 O ASN A 19 24.896 1.441 -1.125 1.00 10.00 O ATOM 323 CB ASN A 19 22.783 3.397 0.486 1.00 10.00 C ATOM 324 CG ASN A 19 24.134 3.487 1.189 1.00 10.00 C ATOM 325 OD1 ASN A 19 24.362 2.817 2.192 1.00 10.00 O ATOM 326 ND2 ASN A 19 25.040 4.317 0.681 1.00 10.00 N ATOM 0 H ASN A 19 20.824 2.871 -0.872 1.00 10.00 H new ATOM 0 HA ASN A 19 23.443 3.400 -1.562 1.00 10.00 H new ATOM 0 HB2 ASN A 19 22.365 4.397 0.372 1.00 10.00 H new ATOM 0 HB3 ASN A 19 22.088 2.829 1.105 1.00 10.00 H new ATOM 0 HD21 ASN A 19 25.953 4.410 1.126 1.00 10.00 H new ATOM 0 HD22 ASN A 19 24.822 4.861 -0.154 1.00 10.00 H new ATOM 333 N LYS A 20 23.092 0.346 -0.350 1.00 10.00 N ATOM 334 CA LYS A 20 23.763 -0.946 -0.270 1.00 10.00 C ATOM 335 C LYS A 20 23.828 -1.617 -1.646 1.00 10.00 C ATOM 336 O LYS A 20 24.876 -2.136 -2.033 1.00 10.00 O ATOM 337 CB LYS A 20 23.071 -1.838 0.769 1.00 10.00 C ATOM 338 CG LYS A 20 22.991 -1.200 2.166 1.00 10.00 C ATOM 339 CD LYS A 20 24.365 -0.808 2.728 1.00 10.00 C ATOM 340 CE LYS A 20 24.255 -0.268 4.159 1.00 10.00 C ATOM 341 NZ LYS A 20 23.471 0.979 4.211 1.00 10.00 N ATOM 0 H LYS A 20 22.122 0.334 -0.036 1.00 10.00 H new ATOM 0 HA LYS A 20 24.791 -0.788 0.056 1.00 10.00 H new ATOM 0 HB2 LYS A 20 22.063 -2.069 0.425 1.00 10.00 H new ATOM 0 HB3 LYS A 20 23.608 -2.784 0.840 1.00 10.00 H new ATOM 0 HG2 LYS A 20 22.358 -0.314 2.119 1.00 10.00 H new ATOM 0 HG3 LYS A 20 22.511 -1.899 2.851 1.00 10.00 H new ATOM 0 HD2 LYS A 20 25.025 -1.675 2.715 1.00 10.00 H new ATOM 0 HD3 LYS A 20 24.819 -0.052 2.087 1.00 10.00 H new ATOM 0 HE2 LYS A 20 23.788 -1.019 4.797 1.00 10.00 H new ATOM 0 HE3 LYS A 20 25.253 -0.087 4.558 1.00 10.00 H new ATOM 0 HZ1 LYS A 20 23.599 1.431 5.139 1.00 10.00 H new ATOM 0 HZ2 LYS A 20 23.796 1.625 3.464 1.00 10.00 H new ATOM 0 HZ3 LYS A 20 22.464 0.762 4.067 1.00 10.00 H new ATOM 355 N GLY A 21 22.714 -1.614 -2.382 1.00 10.00 N ATOM 356 CA GLY A 21 22.577 -2.276 -3.671 1.00 10.00 C ATOM 357 C GLY A 21 23.600 -1.782 -4.691 1.00 10.00 C ATOM 358 O GLY A 21 24.216 -2.587 -5.385 1.00 10.00 O ATOM 0 H GLY A 21 21.863 -1.137 -2.085 1.00 10.00 H new ATOM 0 HA2 GLY A 21 22.691 -3.352 -3.538 1.00 10.00 H new ATOM 0 HA3 GLY A 21 21.572 -2.108 -4.058 1.00 10.00 H new ATOM 362 N GLN A 22 23.778 -0.460 -4.783 1.00 10.00 N ATOM 363 CA GLN A 22 24.745 0.176 -5.671 1.00 10.00 C ATOM 364 C GLN A 22 24.520 -0.261 -7.125 1.00 10.00 C ATOM 365 O GLN A 22 23.345 -0.211 -7.554 1.00 10.00 O ATOM 366 CB GLN A 22 26.177 -0.094 -5.171 1.00 10.00 C ATOM 367 CG GLN A 22 26.386 0.464 -3.758 1.00 10.00 C ATOM 368 CD GLN A 22 27.642 -0.102 -3.112 1.00 10.00 C ATOM 369 OE1 GLN A 22 28.715 0.486 -3.196 1.00 10.00 O ATOM 370 NE2 GLN A 22 27.523 -1.257 -2.465 1.00 10.00 N ATOM 371 OXT GLN A 22 25.518 -0.609 -7.794 1.00 10.00 O ATOM 0 H GLN A 22 23.241 0.207 -4.229 1.00 10.00 H new ATOM 0 HA GLN A 22 24.600 1.256 -5.654 1.00 10.00 H new ATOM 0 HB2 GLN A 22 26.369 -1.167 -5.173 1.00 10.00 H new ATOM 0 HB3 GLN A 22 26.895 0.360 -5.854 1.00 10.00 H new ATOM 0 HG2 GLN A 22 26.457 1.551 -3.802 1.00 10.00 H new ATOM 0 HG3 GLN A 22 25.520 0.226 -3.141 1.00 10.00 H new ATOM 0 HE21 GLN A 22 26.616 -1.721 -2.413 1.00 10.00 H new ATOM 0 HE22 GLN A 22 28.338 -1.679 -2.020 1.00 10.00 H new TER 380 GLN A 22