USER MOD reduce.3.24.130724 H: found=0, std=0, add=199, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 199 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 1 GLU N :NH3+ -175:sc= 1.01 (180deg=0.968) USER MOD Set 1.2: A 2 THR OG1 : rot 180:sc= -0.647 USER MOD Set 1.3: A 5 GLN :FLIP amide:sc= 0.0199 F(o=-0.91,f=0.38) USER MOD Single : A 13 MET CE :methyl 164:sc= -0.0136 (180deg=-0.379) USER MOD Single : A 14 SER OG : rot 180:sc= 0.406 USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 -11.190 -6.893 -7.557 1.00 0.00 N ATOM 2 CA GLU A 1 -11.638 -5.873 -6.573 1.00 0.00 C ATOM 3 C GLU A 1 -12.052 -6.520 -5.257 1.00 0.00 C ATOM 4 O GLU A 1 -13.235 -6.758 -5.014 1.00 0.00 O ATOM 5 CB GLU A 1 -12.812 -5.098 -7.177 1.00 0.00 C ATOM 6 CG GLU A 1 -12.456 -3.679 -7.593 1.00 0.00 C ATOM 7 CD GLU A 1 -11.388 -3.638 -8.667 1.00 0.00 C ATOM 8 OE1 GLU A 1 -10.667 -4.645 -8.828 1.00 0.00 O ATOM 9 OE2 GLU A 1 -11.273 -2.598 -9.350 1.00 0.00 O ATOM 0 H1 GLU A 1 -10.835 -6.418 -8.412 1.00 0.00 H new ATOM 0 H2 GLU A 1 -10.431 -7.468 -7.140 1.00 0.00 H new ATOM 0 H3 GLU A 1 -11.991 -7.507 -7.809 1.00 0.00 H new ATOM 0 HA GLU A 1 -10.812 -5.195 -6.357 1.00 0.00 H new ATOM 0 HB2 GLU A 1 -13.185 -5.640 -8.046 1.00 0.00 H new ATOM 0 HB3 GLU A 1 -13.624 -5.062 -6.451 1.00 0.00 H new ATOM 0 HG2 GLU A 1 -13.352 -3.175 -7.957 1.00 0.00 H new ATOM 0 HG3 GLU A 1 -12.110 -3.124 -6.721 1.00 0.00 H new ATOM 18 N THR A 2 -11.069 -6.804 -4.408 1.00 0.00 N ATOM 19 CA THR A 2 -11.331 -7.425 -3.115 1.00 0.00 C ATOM 20 C THR A 2 -10.646 -6.652 -1.993 1.00 0.00 C ATOM 21 O THR A 2 -9.860 -5.739 -2.244 1.00 0.00 O ATOM 22 CB THR A 2 -10.853 -8.878 -3.116 1.00 0.00 C ATOM 23 OG1 THR A 2 -9.437 -8.940 -3.099 1.00 0.00 O ATOM 24 CG2 THR A 2 -11.331 -9.665 -4.316 1.00 0.00 C ATOM 0 H THR A 2 -10.084 -6.614 -4.593 1.00 0.00 H new ATOM 0 HA THR A 2 -12.407 -7.405 -2.942 1.00 0.00 H new ATOM 0 HB THR A 2 -11.280 -9.322 -2.217 1.00 0.00 H new ATOM 0 HG1 THR A 2 -9.151 -9.877 -3.098 1.00 0.00 H new ATOM 0 HG21 THR A 2 -10.956 -10.687 -4.254 1.00 0.00 H new ATOM 0 HG22 THR A 2 -12.421 -9.679 -4.332 1.00 0.00 H new ATOM 0 HG23 THR A 2 -10.961 -9.198 -5.229 1.00 0.00 H new ATOM 32 N ARG A 3 -10.947 -7.025 -0.753 1.00 0.00 N ATOM 33 CA ARG A 3 -10.360 -6.367 0.407 1.00 0.00 C ATOM 34 C ARG A 3 -8.856 -6.619 0.473 1.00 0.00 C ATOM 35 O ARG A 3 -8.095 -5.772 0.940 1.00 0.00 O ATOM 36 CB ARG A 3 -11.027 -6.860 1.692 1.00 0.00 C ATOM 37 CG ARG A 3 -10.893 -8.359 1.911 1.00 0.00 C ATOM 38 CD ARG A 3 -11.972 -8.883 2.845 1.00 0.00 C ATOM 39 NE ARG A 3 -13.147 -9.353 2.116 1.00 0.00 N ATOM 40 CZ ARG A 3 -14.344 -9.527 2.671 1.00 0.00 C ATOM 41 NH1 ARG A 3 -14.529 -9.271 3.961 1.00 0.00 N ATOM 42 NH2 ARG A 3 -15.360 -9.957 1.936 1.00 0.00 N ATOM 0 H ARG A 3 -11.594 -7.780 -0.527 1.00 0.00 H new ATOM 0 HA ARG A 3 -10.527 -5.295 0.307 1.00 0.00 H new ATOM 0 HB2 ARG A 3 -10.590 -6.337 2.542 1.00 0.00 H new ATOM 0 HB3 ARG A 3 -12.085 -6.598 1.666 1.00 0.00 H new ATOM 0 HG2 ARG A 3 -10.957 -8.875 0.953 1.00 0.00 H new ATOM 0 HG3 ARG A 3 -9.910 -8.581 2.327 1.00 0.00 H new ATOM 0 HD2 ARG A 3 -11.567 -9.698 3.445 1.00 0.00 H new ATOM 0 HD3 ARG A 3 -12.267 -8.094 3.537 1.00 0.00 H new ATOM 0 HE ARG A 3 -13.044 -9.560 1.123 1.00 0.00 H new ATOM 0 HH11 ARG A 3 -13.751 -8.939 4.532 1.00 0.00 H new ATOM 0 HH12 ARG A 3 -15.449 -9.406 4.381 1.00 0.00 H new ATOM 0 HH21 ARG A 3 -15.225 -10.155 0.945 1.00 0.00 H new ATOM 0 HH22 ARG A 3 -16.277 -10.090 2.362 1.00 0.00 H new ATOM 56 N GLU A 4 -8.436 -7.788 0.002 1.00 0.00 N ATOM 57 CA GLU A 4 -7.024 -8.150 0.007 1.00 0.00 C ATOM 58 C GLU A 4 -6.249 -7.332 -1.022 1.00 0.00 C ATOM 59 O GLU A 4 -5.088 -6.986 -0.807 1.00 0.00 O ATOM 60 CB GLU A 4 -6.856 -9.644 -0.282 1.00 0.00 C ATOM 61 CG GLU A 4 -5.536 -10.213 0.213 1.00 0.00 C ATOM 62 CD GLU A 4 -5.719 -11.440 1.084 1.00 0.00 C ATOM 63 OE1 GLU A 4 -6.231 -11.296 2.214 1.00 0.00 O ATOM 64 OE2 GLU A 4 -5.350 -12.547 0.638 1.00 0.00 O ATOM 0 H GLU A 4 -9.053 -8.501 -0.388 1.00 0.00 H new ATOM 0 HA GLU A 4 -6.623 -7.931 0.997 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -7.676 -10.191 0.184 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -6.933 -9.809 -1.357 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -4.912 -10.470 -0.643 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -5.004 -9.447 0.778 1.00 0.00 H new ATOM 71 N GLN A 5 -6.902 -7.024 -2.138 1.00 0.00 N ATOM 72 CA GLN A 5 -6.276 -6.245 -3.200 1.00 0.00 C ATOM 73 C GLN A 5 -6.258 -4.762 -2.847 1.00 0.00 C ATOM 74 O GLN A 5 -5.324 -4.041 -3.200 1.00 0.00 O ATOM 75 CB GLN A 5 -7.015 -6.458 -4.522 1.00 0.00 C ATOM 76 CG GLN A 5 -6.983 -7.896 -5.013 1.00 0.00 C ATOM 77 CD GLN A 5 -7.592 -8.054 -6.394 1.00 0.00 C ATOM 78 OE1 GLN A 5 -8.667 -8.827 -6.479 1.00 0.00 O flip ATOM 79 NE2 GLN A 5 -7.100 -7.489 -7.370 1.00 0.00 N flip ATOM 0 H GLN A 5 -7.864 -7.302 -2.330 1.00 0.00 H new ATOM 0 HA GLN A 5 -5.247 -6.587 -3.309 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -8.053 -6.147 -4.403 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -6.575 -5.813 -5.283 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -5.951 -8.247 -5.033 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -7.521 -8.529 -4.308 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -6.272 -6.904 -7.257 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -7.520 -7.606 -8.292 1.00 0.00 H new ATOM 88 N ARG A 6 -7.294 -4.314 -2.146 1.00 0.00 N ATOM 89 CA ARG A 6 -7.398 -2.918 -1.743 1.00 0.00 C ATOM 90 C ARG A 6 -6.277 -2.548 -0.779 1.00 0.00 C ATOM 91 O ARG A 6 -5.673 -1.482 -0.889 1.00 0.00 O ATOM 92 CB ARG A 6 -8.755 -2.655 -1.090 1.00 0.00 C ATOM 93 CG ARG A 6 -9.285 -1.251 -1.329 1.00 0.00 C ATOM 94 CD ARG A 6 -10.082 -0.744 -0.137 1.00 0.00 C ATOM 95 NE ARG A 6 -9.682 0.606 0.255 1.00 0.00 N ATOM 96 CZ ARG A 6 -10.077 1.708 -0.378 1.00 0.00 C ATOM 97 NH1 ARG A 6 -10.882 1.626 -1.430 1.00 0.00 N ATOM 98 NH2 ARG A 6 -9.667 2.896 0.044 1.00 0.00 N ATOM 0 H ARG A 6 -8.074 -4.899 -1.845 1.00 0.00 H new ATOM 0 HA ARG A 6 -7.306 -2.299 -2.635 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -9.478 -3.377 -1.471 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -8.671 -2.824 -0.017 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -8.452 -0.575 -1.525 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -9.916 -1.246 -2.218 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -11.144 -0.751 -0.382 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -9.945 -1.422 0.706 1.00 0.00 H new ATOM 0 HE ARG A 6 -9.064 0.710 1.060 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -11.202 0.715 -1.758 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -11.181 2.474 -1.911 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -9.050 2.965 0.853 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -9.969 3.741 -0.440 1.00 0.00 H new ATOM 112 N ALA A 7 -6.006 -3.441 0.165 1.00 0.00 N ATOM 113 CA ALA A 7 -4.956 -3.218 1.152 1.00 0.00 C ATOM 114 C ALA A 7 -3.609 -2.984 0.478 1.00 0.00 C ATOM 115 O ALA A 7 -2.751 -2.279 1.010 1.00 0.00 O ATOM 116 CB ALA A 7 -4.873 -4.399 2.108 1.00 0.00 C ATOM 0 H ALA A 7 -6.499 -4.328 0.268 1.00 0.00 H new ATOM 0 HA ALA A 7 -5.208 -2.322 1.719 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -4.085 -4.220 2.840 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -5.826 -4.518 2.623 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -4.648 -5.306 1.547 1.00 0.00 H new ATOM 122 N ILE A 8 -3.429 -3.578 -0.698 1.00 0.00 N ATOM 123 CA ILE A 8 -2.188 -3.433 -1.447 1.00 0.00 C ATOM 124 C ILE A 8 -2.047 -2.024 -2.011 1.00 0.00 C ATOM 125 O ILE A 8 -1.049 -1.343 -1.775 1.00 0.00 O ATOM 126 CB ILE A 8 -2.114 -4.448 -2.605 1.00 0.00 C ATOM 127 CG1 ILE A 8 -2.345 -5.867 -2.082 1.00 0.00 C ATOM 128 CG2 ILE A 8 -0.773 -4.348 -3.316 1.00 0.00 C ATOM 129 CD1 ILE A 8 -1.247 -6.361 -1.166 1.00 0.00 C ATOM 0 H ILE A 8 -4.129 -4.165 -1.152 1.00 0.00 H new ATOM 0 HA ILE A 8 -1.372 -3.624 -0.750 1.00 0.00 H new ATOM 0 HB ILE A 8 -2.899 -4.214 -3.324 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -3.294 -5.898 -1.547 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -2.434 -6.547 -2.929 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -0.738 -5.072 -4.130 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -0.649 -3.343 -3.718 1.00 0.00 H new ATOM 0 HG23 ILE A 8 0.030 -4.558 -2.609 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -1.478 -7.373 -0.834 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -0.298 -6.363 -1.703 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -1.172 -5.703 -0.300 1.00 0.00 H new ATOM 141 N ARG A 9 -3.054 -1.596 -2.762 1.00 0.00 N ATOM 142 CA ARG A 9 -3.055 -0.271 -3.371 1.00 0.00 C ATOM 143 C ARG A 9 -2.813 0.821 -2.331 1.00 0.00 C ATOM 144 O ARG A 9 -2.244 1.869 -2.638 1.00 0.00 O ATOM 145 CB ARG A 9 -4.382 -0.022 -4.092 1.00 0.00 C ATOM 146 CG ARG A 9 -4.220 0.608 -5.465 1.00 0.00 C ATOM 147 CD ARG A 9 -5.565 0.833 -6.137 1.00 0.00 C ATOM 148 NE ARG A 9 -6.277 -0.420 -6.373 1.00 0.00 N ATOM 149 CZ ARG A 9 -7.281 -0.551 -7.238 1.00 0.00 C ATOM 150 NH1 ARG A 9 -7.693 0.489 -7.950 1.00 0.00 N ATOM 151 NH2 ARG A 9 -7.873 -1.728 -7.391 1.00 0.00 N ATOM 0 H ARG A 9 -3.885 -2.151 -2.965 1.00 0.00 H new ATOM 0 HA ARG A 9 -2.240 -0.235 -4.094 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -4.912 -0.969 -4.196 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -5.005 0.626 -3.475 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -3.696 1.559 -5.371 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -3.602 -0.036 -6.091 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -6.177 1.485 -5.514 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -5.414 1.348 -7.086 1.00 0.00 H new ATOM 0 HE ARG A 9 -5.988 -1.243 -5.844 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -7.240 1.396 -7.837 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -8.463 0.382 -8.611 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -7.559 -2.531 -6.846 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -8.642 -1.830 -8.053 1.00 0.00 H new ATOM 165 N LEU A 10 -3.252 0.572 -1.100 1.00 0.00 N ATOM 166 CA LEU A 10 -3.084 1.539 -0.022 1.00 0.00 C ATOM 167 C LEU A 10 -1.798 1.276 0.758 1.00 0.00 C ATOM 168 O LEU A 10 -1.203 2.197 1.318 1.00 0.00 O ATOM 169 CB LEU A 10 -4.286 1.498 0.924 1.00 0.00 C ATOM 170 CG LEU A 10 -4.508 0.161 1.634 1.00 0.00 C ATOM 171 CD1 LEU A 10 -3.582 0.033 2.834 1.00 0.00 C ATOM 172 CD2 LEU A 10 -5.962 0.021 2.060 1.00 0.00 C ATOM 0 H LEU A 10 -3.725 -0.289 -0.826 1.00 0.00 H new ATOM 0 HA LEU A 10 -3.017 2.530 -0.470 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -4.162 2.276 1.678 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -5.184 1.744 0.357 1.00 0.00 H new ATOM 0 HG LEU A 10 -4.275 -0.644 0.936 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -3.754 -0.924 3.326 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -2.545 0.088 2.501 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -3.782 0.843 3.536 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -6.103 -0.935 2.564 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -6.221 0.831 2.741 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -6.605 0.066 1.181 1.00 0.00 H new ATOM 184 N ALA A 11 -1.373 0.017 0.789 1.00 0.00 N ATOM 185 CA ALA A 11 -0.158 -0.360 1.501 1.00 0.00 C ATOM 186 C ALA A 11 1.085 -0.035 0.679 1.00 0.00 C ATOM 187 O ALA A 11 2.141 0.278 1.228 1.00 0.00 O ATOM 188 CB ALA A 11 -0.189 -1.841 1.851 1.00 0.00 C ATOM 0 H ALA A 11 -1.851 -0.758 0.330 1.00 0.00 H new ATOM 0 HA ALA A 11 -0.113 0.220 2.423 1.00 0.00 H new ATOM 0 HB1 ALA A 11 0.724 -2.109 2.382 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -1.051 -2.047 2.485 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -0.262 -2.430 0.936 1.00 0.00 H new ATOM 194 N ARG A 12 0.951 -0.114 -0.641 1.00 0.00 N ATOM 195 CA ARG A 12 2.062 0.173 -1.541 1.00 0.00 C ATOM 196 C ARG A 12 1.693 1.276 -2.528 1.00 0.00 C ATOM 197 O ARG A 12 1.467 1.017 -3.710 1.00 0.00 O ATOM 198 CB ARG A 12 2.469 -1.092 -2.299 1.00 0.00 C ATOM 199 CG ARG A 12 3.934 -1.117 -2.704 1.00 0.00 C ATOM 200 CD ARG A 12 4.115 -1.657 -4.113 1.00 0.00 C ATOM 201 NE ARG A 12 3.727 -3.062 -4.216 1.00 0.00 N ATOM 202 CZ ARG A 12 3.514 -3.690 -5.369 1.00 0.00 C ATOM 203 NH1 ARG A 12 3.650 -3.043 -6.521 1.00 0.00 N ATOM 204 NH2 ARG A 12 3.163 -4.968 -5.373 1.00 0.00 N ATOM 0 H ARG A 12 0.084 -0.374 -1.111 1.00 0.00 H new ATOM 0 HA ARG A 12 2.905 0.516 -0.941 1.00 0.00 H new ATOM 0 HB2 ARG A 12 2.258 -1.962 -1.676 1.00 0.00 H new ATOM 0 HB3 ARG A 12 1.852 -1.183 -3.193 1.00 0.00 H new ATOM 0 HG2 ARG A 12 4.346 -0.110 -2.644 1.00 0.00 H new ATOM 0 HG3 ARG A 12 4.496 -1.734 -2.002 1.00 0.00 H new ATOM 0 HD2 ARG A 12 3.519 -1.065 -4.807 1.00 0.00 H new ATOM 0 HD3 ARG A 12 5.157 -1.546 -4.412 1.00 0.00 H new ATOM 0 HE ARG A 12 3.613 -3.593 -3.352 1.00 0.00 H new ATOM 0 HH11 ARG A 12 3.919 -2.059 -6.525 1.00 0.00 H new ATOM 0 HH12 ARG A 12 3.485 -3.530 -7.402 1.00 0.00 H new ATOM 0 HH21 ARG A 12 3.056 -5.470 -4.492 1.00 0.00 H new ATOM 0 HH22 ARG A 12 3.000 -5.449 -6.257 1.00 0.00 H new ATOM 218 N MET A 13 1.631 2.509 -2.033 1.00 0.00 N ATOM 219 CA MET A 13 1.288 3.652 -2.868 1.00 0.00 C ATOM 220 C MET A 13 2.338 4.751 -2.746 1.00 0.00 C ATOM 221 O MET A 13 2.958 5.144 -3.734 1.00 0.00 O ATOM 222 CB MET A 13 -0.087 4.198 -2.482 1.00 0.00 C ATOM 223 CG MET A 13 -0.840 4.831 -3.641 1.00 0.00 C ATOM 224 SD MET A 13 -2.622 4.877 -3.370 1.00 0.00 S ATOM 225 CE MET A 13 -2.696 5.584 -1.727 1.00 0.00 C ATOM 0 H MET A 13 1.814 2.740 -1.057 1.00 0.00 H new ATOM 0 HA MET A 13 1.260 3.317 -3.905 1.00 0.00 H new ATOM 0 HB2 MET A 13 -0.687 3.387 -2.070 1.00 0.00 H new ATOM 0 HB3 MET A 13 0.035 4.939 -1.691 1.00 0.00 H new ATOM 0 HG2 MET A 13 -0.474 5.846 -3.796 1.00 0.00 H new ATOM 0 HG3 MET A 13 -0.630 4.273 -4.554 1.00 0.00 H new ATOM 0 HE1 MET A 13 -3.708 5.938 -1.529 1.00 0.00 H new ATOM 0 HE2 MET A 13 -2.426 4.826 -0.992 1.00 0.00 H new ATOM 0 HE3 MET A 13 -1.999 6.419 -1.659 1.00 0.00 H new ATOM 235 N SER A 14 2.530 5.247 -1.528 1.00 0.00 N ATOM 236 CA SER A 14 3.504 6.303 -1.278 1.00 0.00 C ATOM 237 C SER A 14 4.722 5.756 -0.536 1.00 0.00 C ATOM 238 O SER A 14 4.936 4.545 -0.485 1.00 0.00 O ATOM 239 CB SER A 14 2.863 7.437 -0.474 1.00 0.00 C ATOM 240 OG SER A 14 3.747 8.536 -0.348 1.00 0.00 O ATOM 0 H SER A 14 2.024 4.935 -0.699 1.00 0.00 H new ATOM 0 HA SER A 14 3.835 6.694 -2.240 1.00 0.00 H new ATOM 0 HB2 SER A 14 1.944 7.760 -0.964 1.00 0.00 H new ATOM 0 HB3 SER A 14 2.586 7.074 0.516 1.00 0.00 H new ATOM 0 HG SER A 14 3.313 9.247 0.168 1.00 0.00 H new ATOM 246 N ALA A 15 5.521 6.657 0.032 1.00 0.00 N ATOM 247 CA ALA A 15 6.721 6.262 0.761 1.00 0.00 C ATOM 248 C ALA A 15 7.703 5.539 -0.150 1.00 0.00 C ATOM 249 O ALA A 15 8.591 4.822 0.308 1.00 0.00 O ATOM 250 CB ALA A 15 6.355 5.383 1.939 1.00 0.00 C ATOM 0 H ALA A 15 5.358 7.663 0.001 1.00 0.00 H new ATOM 0 HA ALA A 15 7.204 7.166 1.131 1.00 0.00 H new ATOM 0 HB1 ALA A 15 7.260 5.096 2.474 1.00 0.00 H new ATOM 0 HB2 ALA A 15 5.695 5.932 2.611 1.00 0.00 H new ATOM 0 HB3 ALA A 15 5.846 4.488 1.581 1.00 0.00 H new ATOM 256 N TYR A 16 7.523 5.738 -1.443 1.00 0.00 N ATOM 257 CA TYR A 16 8.365 5.121 -2.453 1.00 0.00 C ATOM 258 C TYR A 16 8.045 5.711 -3.826 1.00 0.00 C ATOM 259 O TYR A 16 7.472 6.796 -3.919 1.00 0.00 O ATOM 260 CB TYR A 16 8.149 3.606 -2.454 1.00 0.00 C ATOM 261 CG TYR A 16 9.413 2.806 -2.217 1.00 0.00 C ATOM 262 CD1 TYR A 16 10.228 2.421 -3.275 1.00 0.00 C ATOM 263 CD2 TYR A 16 9.788 2.435 -0.932 1.00 0.00 C ATOM 264 CE1 TYR A 16 11.381 1.690 -3.057 1.00 0.00 C ATOM 265 CE2 TYR A 16 10.940 1.704 -0.707 1.00 0.00 C ATOM 266 CZ TYR A 16 11.733 1.335 -1.773 1.00 0.00 C ATOM 267 OH TYR A 16 12.879 0.608 -1.552 1.00 0.00 O ATOM 0 H TYR A 16 6.787 6.333 -1.824 1.00 0.00 H new ATOM 0 HA TYR A 16 9.411 5.323 -2.224 1.00 0.00 H new ATOM 0 HB2 TYR A 16 7.420 3.352 -1.684 1.00 0.00 H new ATOM 0 HB3 TYR A 16 7.718 3.311 -3.411 1.00 0.00 H new ATOM 0 HD1 TYR A 16 9.956 2.697 -4.283 1.00 0.00 H new ATOM 0 HD2 TYR A 16 9.169 2.722 -0.095 1.00 0.00 H new ATOM 0 HE1 TYR A 16 12.003 1.398 -3.890 1.00 0.00 H new ATOM 0 HE2 TYR A 16 11.217 1.424 0.298 1.00 0.00 H new ATOM 0 HH TYR A 16 12.981 0.443 -0.592 1.00 0.00 H new ATOM 277 N ALA A 17 8.408 4.997 -4.887 1.00 0.00 N ATOM 278 CA ALA A 17 8.146 5.461 -6.245 1.00 0.00 C ATOM 279 C ALA A 17 8.890 6.760 -6.538 1.00 0.00 C ATOM 280 O ALA A 17 9.954 6.750 -7.157 1.00 0.00 O ATOM 281 CB ALA A 17 6.648 5.640 -6.459 1.00 0.00 C ATOM 0 H ALA A 17 8.884 4.096 -4.833 1.00 0.00 H new ATOM 0 HA ALA A 17 8.513 4.705 -6.940 1.00 0.00 H new ATOM 0 HB1 ALA A 17 6.465 5.987 -7.476 1.00 0.00 H new ATOM 0 HB2 ALA A 17 6.142 4.687 -6.303 1.00 0.00 H new ATOM 0 HB3 ALA A 17 6.264 6.374 -5.751 1.00 0.00 H new ATOM 287 N ALA A 18 8.325 7.878 -6.090 1.00 0.00 N ATOM 288 CA ALA A 18 8.937 9.184 -6.305 1.00 0.00 C ATOM 289 C ALA A 18 8.307 10.239 -5.402 1.00 0.00 C ATOM 290 O ALA A 18 8.222 11.411 -5.768 1.00 0.00 O ATOM 291 CB ALA A 18 8.809 9.591 -7.766 1.00 0.00 C ATOM 0 H ALA A 18 7.444 7.905 -5.576 1.00 0.00 H new ATOM 0 HA ALA A 18 9.994 9.111 -6.051 1.00 0.00 H new ATOM 0 HB1 ALA A 18 9.270 10.568 -7.913 1.00 0.00 H new ATOM 0 HB2 ALA A 18 9.311 8.855 -8.394 1.00 0.00 H new ATOM 0 HB3 ALA A 18 7.755 9.642 -8.038 1.00 0.00 H new ATOM 297 N ARG A 19 7.869 9.815 -4.221 1.00 0.00 N ATOM 298 CA ARG A 19 7.247 10.720 -3.266 1.00 0.00 C ATOM 299 C ARG A 19 8.155 10.948 -2.061 1.00 0.00 C ATOM 300 O ARG A 19 7.767 10.699 -0.919 1.00 0.00 O ATOM 301 CB ARG A 19 5.896 10.163 -2.811 1.00 0.00 C ATOM 302 CG ARG A 19 4.722 10.665 -3.635 1.00 0.00 C ATOM 303 CD ARG A 19 4.355 12.093 -3.266 1.00 0.00 C ATOM 304 NE ARG A 19 3.967 12.214 -1.863 1.00 0.00 N ATOM 305 CZ ARG A 19 3.938 13.366 -1.197 1.00 0.00 C ATOM 306 NH1 ARG A 19 4.272 14.499 -1.804 1.00 0.00 N ATOM 307 NH2 ARG A 19 3.573 13.387 0.076 1.00 0.00 N ATOM 0 H ARG A 19 7.934 8.848 -3.904 1.00 0.00 H new ATOM 0 HA ARG A 19 7.087 11.679 -3.760 1.00 0.00 H new ATOM 0 HB2 ARG A 19 5.926 9.075 -2.862 1.00 0.00 H new ATOM 0 HB3 ARG A 19 5.736 10.429 -1.766 1.00 0.00 H new ATOM 0 HG2 ARG A 19 4.971 10.614 -4.695 1.00 0.00 H new ATOM 0 HG3 ARG A 19 3.861 10.015 -3.479 1.00 0.00 H new ATOM 0 HD2 ARG A 19 5.203 12.748 -3.465 1.00 0.00 H new ATOM 0 HD3 ARG A 19 3.535 12.432 -3.899 1.00 0.00 H new ATOM 0 HE ARG A 19 3.702 11.365 -1.364 1.00 0.00 H new ATOM 0 HH11 ARG A 19 4.552 14.489 -2.785 1.00 0.00 H new ATOM 0 HH12 ARG A 19 4.248 15.379 -1.290 1.00 0.00 H new ATOM 0 HH21 ARG A 19 3.314 12.520 0.547 1.00 0.00 H new ATOM 0 HH22 ARG A 19 3.551 14.270 0.586 1.00 0.00 H new ATOM 321 N ARG A 20 9.369 11.424 -2.324 1.00 0.00 N ATOM 322 CA ARG A 20 10.334 11.687 -1.262 1.00 0.00 C ATOM 323 C ARG A 20 10.620 10.421 -0.459 1.00 0.00 C ATOM 324 O ARG A 20 9.793 9.979 0.338 1.00 0.00 O ATOM 325 CB ARG A 20 9.812 12.788 -0.336 1.00 0.00 C ATOM 326 CG ARG A 20 10.741 13.101 0.826 1.00 0.00 C ATOM 327 CD ARG A 20 10.242 14.289 1.632 1.00 0.00 C ATOM 328 NE ARG A 20 10.927 14.405 2.918 1.00 0.00 N ATOM 329 CZ ARG A 20 10.633 13.665 3.984 1.00 0.00 C ATOM 330 NH1 ARG A 20 9.668 12.754 3.922 1.00 0.00 N ATOM 331 NH2 ARG A 20 11.305 13.834 5.114 1.00 0.00 N ATOM 0 H ARG A 20 9.707 11.635 -3.263 1.00 0.00 H new ATOM 0 HA ARG A 20 11.265 12.019 -1.722 1.00 0.00 H new ATOM 0 HB2 ARG A 20 9.655 13.696 -0.918 1.00 0.00 H new ATOM 0 HB3 ARG A 20 8.840 12.489 0.057 1.00 0.00 H new ATOM 0 HG2 ARG A 20 10.822 12.228 1.474 1.00 0.00 H new ATOM 0 HG3 ARG A 20 11.741 13.311 0.447 1.00 0.00 H new ATOM 0 HD2 ARG A 20 10.390 15.204 1.059 1.00 0.00 H new ATOM 0 HD3 ARG A 20 9.170 14.188 1.800 1.00 0.00 H new ATOM 0 HE ARG A 20 11.674 15.094 3.003 1.00 0.00 H new ATOM 0 HH11 ARG A 20 9.149 12.619 3.054 1.00 0.00 H new ATOM 0 HH12 ARG A 20 9.446 12.189 4.742 1.00 0.00 H new ATOM 0 HH21 ARG A 20 12.048 14.531 5.166 1.00 0.00 H new ATOM 0 HH22 ARG A 20 11.080 13.267 5.931 1.00 0.00 H new ATOM 345 N LEU A 21 11.797 9.843 -0.675 1.00 0.00 N ATOM 346 CA LEU A 21 12.194 8.630 0.028 1.00 0.00 C ATOM 347 C LEU A 21 12.927 8.965 1.322 1.00 0.00 C ATOM 348 O LEU A 21 13.805 9.828 1.343 1.00 0.00 O ATOM 349 CB LEU A 21 13.082 7.763 -0.866 1.00 0.00 C ATOM 350 CG LEU A 21 12.911 6.254 -0.683 1.00 0.00 C ATOM 351 CD1 LEU A 21 13.359 5.831 0.708 1.00 0.00 C ATOM 352 CD2 LEU A 21 11.465 5.849 -0.924 1.00 0.00 C ATOM 0 H LEU A 21 12.493 10.196 -1.332 1.00 0.00 H new ATOM 0 HA LEU A 21 11.290 8.074 0.278 1.00 0.00 H new ATOM 0 HB2 LEU A 21 12.877 8.013 -1.907 1.00 0.00 H new ATOM 0 HB3 LEU A 21 14.124 8.021 -0.676 1.00 0.00 H new ATOM 0 HG LEU A 21 13.538 5.745 -1.415 1.00 0.00 H new ATOM 0 HD11 LEU A 21 13.230 4.754 0.820 1.00 0.00 H new ATOM 0 HD12 LEU A 21 14.410 6.087 0.845 1.00 0.00 H new ATOM 0 HD13 LEU A 21 12.759 6.348 1.457 1.00 0.00 H new ATOM 0 HD21 LEU A 21 11.361 4.772 -0.790 1.00 0.00 H new ATOM 0 HD22 LEU A 21 10.819 6.367 -0.215 1.00 0.00 H new ATOM 0 HD23 LEU A 21 11.177 6.117 -1.940 1.00 0.00 H new ATOM 364 N ALA A 22 12.561 8.280 2.401 1.00 0.00 N ATOM 365 CA ALA A 22 13.184 8.506 3.699 1.00 0.00 C ATOM 366 C ALA A 22 13.653 7.195 4.318 1.00 0.00 C ATOM 367 O ALA A 22 13.411 6.117 3.774 1.00 0.00 O ATOM 368 CB ALA A 22 12.216 9.217 4.633 1.00 0.00 C ATOM 0 H ALA A 22 11.835 7.563 2.401 1.00 0.00 H new ATOM 0 HA ALA A 22 14.058 9.140 3.549 1.00 0.00 H new ATOM 0 HB1 ALA A 22 12.695 9.379 5.599 1.00 0.00 H new ATOM 0 HB2 ALA A 22 11.934 10.178 4.202 1.00 0.00 H new ATOM 0 HB3 ALA A 22 11.325 8.604 4.768 1.00 0.00 H new ATOM 374 N ASN A 23 14.326 7.292 5.460 1.00 0.00 N ATOM 375 CA ASN A 23 14.830 6.113 6.155 1.00 0.00 C ATOM 376 C ASN A 23 15.808 5.341 5.276 1.00 0.00 C ATOM 377 O ASN A 23 15.943 5.697 4.086 1.00 0.00 O ATOM 378 CB ASN A 23 13.669 5.205 6.567 1.00 0.00 C ATOM 379 CG ASN A 23 12.964 5.699 7.815 1.00 0.00 C ATOM 380 OD1 ASN A 23 13.250 5.246 8.924 1.00 0.00 O ATOM 381 ND2 ASN A 23 12.036 6.633 7.639 1.00 0.00 N ATOM 382 OXT ASN A 23 16.432 4.385 5.784 1.00 0.00 O ATOM 0 H ASN A 23 14.535 8.176 5.924 1.00 0.00 H new ATOM 0 HA ASN A 23 15.358 6.445 7.049 1.00 0.00 H new ATOM 0 HB2 ASN A 23 12.952 5.143 5.748 1.00 0.00 H new ATOM 0 HB3 ASN A 23 14.044 4.196 6.740 1.00 0.00 H new ATOM 0 HD21 ASN A 23 11.527 7.004 8.441 1.00 0.00 H new ATOM 0 HD22 ASN A 23 11.832 6.979 6.701 1.00 0.00 H new TER 389 ASN A 23