USER MOD reduce.3.24.130724 H: found=0, std=0, add=199, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 200 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 7 TYR OH : rot -71:sc= 0.437 USER MOD Set 1.2: A 17 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 11 ASN : amide:sc= 0.245 X(o=0.24,f=0) USER MOD Single : A 13 THR OG1 : rot 176:sc= 1.06 USER MOD Single : A 16 GLN : amide:sc= -3.01! C(o=-3!,f=-7.5!) USER MOD Single : A 18 HIS : no HD1:sc= -0.0591 X(o=-0.059,f=0) USER MOD Single : A 19 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 20 TYR OH : rot 180:sc= -0.633 USER MOD Single : A 22 HIS : no HD1:sc= -0.404 X(o=-0.4,f=-0.037) USER MOD Single : A 23 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 ASN : amide:sc= 0 K(o=0,f=0.62) USER MOD Single : A 30 MET CE :methyl -141:sc=-0.000495 (180deg=-0.172) USER MOD ----------------------------------------------------------------- ATOM 90 N TYR A 7 -5.007 3.182 3.008 1.00 0.00 N ATOM 91 CA TYR A 7 -5.871 2.857 1.877 1.00 0.00 C ATOM 92 C TYR A 7 -6.226 4.113 1.084 1.00 0.00 C ATOM 93 O TYR A 7 -6.488 5.167 1.663 1.00 0.00 O ATOM 94 CB TYR A 7 -7.148 2.169 2.363 1.00 0.00 C ATOM 95 CG TYR A 7 -7.874 1.401 1.281 1.00 0.00 C ATOM 96 CD1 TYR A 7 -7.404 0.170 0.843 1.00 0.00 C ATOM 97 CD2 TYR A 7 -9.030 1.905 0.698 1.00 0.00 C ATOM 98 CE1 TYR A 7 -8.062 -0.537 -0.144 1.00 0.00 C ATOM 99 CE2 TYR A 7 -9.696 1.203 -0.290 1.00 0.00 C ATOM 100 CZ TYR A 7 -9.208 -0.016 -0.707 1.00 0.00 C ATOM 101 OH TYR A 7 -9.868 -0.718 -1.690 1.00 0.00 O ATOM 0 HA TYR A 7 -5.327 2.176 1.222 1.00 0.00 H new ATOM 0 HB2 TYR A 7 -6.896 1.486 3.174 1.00 0.00 H new ATOM 0 HB3 TYR A 7 -7.820 2.921 2.776 1.00 0.00 H new ATOM 0 HD1 TYR A 7 -6.508 -0.242 1.282 1.00 0.00 H new ATOM 0 HD2 TYR A 7 -9.415 2.861 1.022 1.00 0.00 H new ATOM 0 HE1 TYR A 7 -7.681 -1.493 -0.473 1.00 0.00 H new ATOM 0 HE2 TYR A 7 -10.594 1.608 -0.732 1.00 0.00 H new ATOM 0 HH TYR A 7 -9.341 -0.698 -2.516 1.00 0.00 H new ATOM 111 N PRO A 8 -6.235 4.018 -0.257 1.00 0.00 N ATOM 112 CA PRO A 8 -6.552 5.146 -1.123 1.00 0.00 C ATOM 113 C PRO A 8 -8.046 5.264 -1.409 1.00 0.00 C ATOM 114 O PRO A 8 -8.549 4.695 -2.378 1.00 0.00 O ATOM 115 CB PRO A 8 -5.787 4.803 -2.396 1.00 0.00 C ATOM 116 CG PRO A 8 -5.808 3.309 -2.461 1.00 0.00 C ATOM 117 CD PRO A 8 -5.930 2.806 -1.040 1.00 0.00 C ATOM 0 HA PRO A 8 -6.282 6.104 -0.678 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -6.260 5.244 -3.273 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -4.766 5.183 -2.359 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -6.645 2.961 -3.066 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -4.898 2.930 -2.927 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -6.720 2.061 -0.947 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -5.007 2.335 -0.703 1.00 0.00 H new ATOM 125 N GLY A 9 -8.751 6.007 -0.562 1.00 0.00 N ATOM 126 CA GLY A 9 -10.179 6.186 -0.747 1.00 0.00 C ATOM 127 C GLY A 9 -10.942 4.884 -0.679 1.00 0.00 C ATOM 128 O GLY A 9 -10.358 3.810 -0.819 1.00 0.00 O ATOM 0 H GLY A 9 -8.360 6.488 0.248 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -10.558 6.865 0.017 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -10.360 6.659 -1.712 1.00 0.00 H new ATOM 132 N ASP A 10 -12.257 4.975 -0.486 1.00 0.00 N ATOM 133 CA ASP A 10 -13.098 3.785 -0.428 1.00 0.00 C ATOM 134 C ASP A 10 -12.804 2.885 -1.623 1.00 0.00 C ATOM 135 O ASP A 10 -12.946 1.664 -1.551 1.00 0.00 O ATOM 136 CB ASP A 10 -14.577 4.174 -0.412 1.00 0.00 C ATOM 137 CG ASP A 10 -15.447 3.116 0.237 1.00 0.00 C ATOM 138 OD1 ASP A 10 -15.004 2.514 1.238 1.00 0.00 O ATOM 139 OD2 ASP A 10 -16.572 2.888 -0.255 1.00 0.00 O ATOM 0 H ASP A 10 -12.759 5.855 -0.368 1.00 0.00 H new ATOM 0 HA ASP A 10 -12.875 3.243 0.491 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -14.696 5.116 0.123 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -14.916 4.343 -1.434 1.00 0.00 H new ATOM 144 N ASN A 11 -12.375 3.508 -2.718 1.00 0.00 N ATOM 145 CA ASN A 11 -12.034 2.786 -3.931 1.00 0.00 C ATOM 146 C ASN A 11 -11.417 3.726 -4.960 1.00 0.00 C ATOM 147 O ASN A 11 -12.054 4.093 -5.948 1.00 0.00 O ATOM 148 CB ASN A 11 -13.268 2.096 -4.516 1.00 0.00 C ATOM 149 CG ASN A 11 -12.906 1.021 -5.522 1.00 0.00 C ATOM 150 OD1 ASN A 11 -12.843 -0.162 -5.188 1.00 0.00 O ATOM 151 ND2 ASN A 11 -12.663 1.429 -6.763 1.00 0.00 N ATOM 0 H ASN A 11 -12.256 4.519 -2.785 1.00 0.00 H new ATOM 0 HA ASN A 11 -11.300 2.022 -3.675 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -13.850 1.653 -3.708 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -13.904 2.840 -4.996 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -12.413 0.751 -7.483 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -12.727 2.420 -6.996 1.00 0.00 H new ATOM 158 N ALA A 12 -10.171 4.116 -4.714 1.00 0.00 N ATOM 159 CA ALA A 12 -9.456 5.018 -5.608 1.00 0.00 C ATOM 160 C ALA A 12 -9.228 4.382 -6.974 1.00 0.00 C ATOM 161 O ALA A 12 -9.553 3.214 -7.191 1.00 0.00 O ATOM 162 CB ALA A 12 -8.128 5.425 -4.987 1.00 0.00 C ATOM 0 H ALA A 12 -9.634 3.820 -3.899 1.00 0.00 H new ATOM 0 HA ALA A 12 -10.071 5.906 -5.753 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -7.602 6.099 -5.663 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -8.310 5.931 -4.039 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -7.520 4.537 -4.814 1.00 0.00 H new ATOM 168 N THR A 13 -8.664 5.160 -7.892 1.00 0.00 N ATOM 169 CA THR A 13 -8.385 4.681 -9.240 1.00 0.00 C ATOM 170 C THR A 13 -7.421 3.495 -9.206 1.00 0.00 C ATOM 171 O THR A 13 -6.677 3.319 -8.241 1.00 0.00 O ATOM 172 CB THR A 13 -7.800 5.813 -10.087 1.00 0.00 C ATOM 173 OG1 THR A 13 -6.454 6.061 -9.728 1.00 0.00 O ATOM 174 CG2 THR A 13 -8.558 7.116 -9.948 1.00 0.00 C ATOM 0 H THR A 13 -8.390 6.128 -7.725 1.00 0.00 H new ATOM 0 HA THR A 13 -9.321 4.348 -9.688 1.00 0.00 H new ATOM 0 HB THR A 13 -7.878 5.473 -11.120 1.00 0.00 H new ATOM 0 HG1 THR A 13 -6.075 6.737 -10.327 1.00 0.00 H new ATOM 0 HG21 THR A 13 -8.092 7.877 -10.574 1.00 0.00 H new ATOM 0 HG22 THR A 13 -9.592 6.971 -10.262 1.00 0.00 H new ATOM 0 HG23 THR A 13 -8.537 7.440 -8.907 1.00 0.00 H new ATOM 182 N PRO A 14 -7.424 2.660 -10.261 1.00 0.00 N ATOM 183 CA PRO A 14 -6.554 1.485 -10.350 1.00 0.00 C ATOM 184 C PRO A 14 -5.106 1.794 -9.976 1.00 0.00 C ATOM 185 O PRO A 14 -4.539 1.160 -9.086 1.00 0.00 O ATOM 186 CB PRO A 14 -6.649 1.062 -11.827 1.00 0.00 C ATOM 187 CG PRO A 14 -7.440 2.132 -12.511 1.00 0.00 C ATOM 188 CD PRO A 14 -8.274 2.785 -11.449 1.00 0.00 C ATOM 0 HA PRO A 14 -6.866 0.707 -9.653 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -5.658 0.966 -12.270 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -7.137 0.092 -11.925 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -6.781 2.857 -12.988 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -8.069 1.709 -13.294 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -8.491 3.827 -11.686 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -9.232 2.282 -11.318 1.00 0.00 H new ATOM 196 N GLU A 15 -4.511 2.768 -10.659 1.00 0.00 N ATOM 197 CA GLU A 15 -3.127 3.149 -10.391 1.00 0.00 C ATOM 198 C GLU A 15 -2.939 3.534 -8.926 1.00 0.00 C ATOM 199 O GLU A 15 -1.875 3.313 -8.348 1.00 0.00 O ATOM 200 CB GLU A 15 -2.704 4.308 -11.298 1.00 0.00 C ATOM 201 CG GLU A 15 -3.560 5.554 -11.141 1.00 0.00 C ATOM 202 CD GLU A 15 -4.691 5.618 -12.150 1.00 0.00 C ATOM 203 OE1 GLU A 15 -4.705 4.786 -13.082 1.00 0.00 O ATOM 204 OE2 GLU A 15 -5.563 6.501 -12.008 1.00 0.00 O ATOM 0 H GLU A 15 -4.963 3.306 -11.399 1.00 0.00 H new ATOM 0 HA GLU A 15 -2.495 2.287 -10.603 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -1.666 4.563 -11.086 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -2.746 3.978 -12.336 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -3.975 5.580 -10.134 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -2.931 6.438 -11.249 1.00 0.00 H new ATOM 211 N GLN A 16 -3.981 4.104 -8.332 1.00 0.00 N ATOM 212 CA GLN A 16 -3.933 4.514 -6.934 1.00 0.00 C ATOM 213 C GLN A 16 -3.970 3.298 -6.015 1.00 0.00 C ATOM 214 O GLN A 16 -3.105 3.129 -5.156 1.00 0.00 O ATOM 215 CB GLN A 16 -5.102 5.449 -6.612 1.00 0.00 C ATOM 216 CG GLN A 16 -4.740 6.923 -6.689 1.00 0.00 C ATOM 217 CD GLN A 16 -5.290 7.721 -5.523 1.00 0.00 C ATOM 218 OE1 GLN A 16 -6.487 7.680 -5.237 1.00 0.00 O ATOM 219 NE2 GLN A 16 -4.417 8.454 -4.842 1.00 0.00 N ATOM 0 H GLN A 16 -4.869 4.293 -8.797 1.00 0.00 H new ATOM 0 HA GLN A 16 -2.997 5.048 -6.768 1.00 0.00 H new ATOM 0 HB2 GLN A 16 -5.919 5.247 -7.305 1.00 0.00 H new ATOM 0 HB3 GLN A 16 -5.470 5.226 -5.611 1.00 0.00 H new ATOM 0 HG2 GLN A 16 -3.655 7.026 -6.715 1.00 0.00 H new ATOM 0 HG3 GLN A 16 -5.122 7.339 -7.621 1.00 0.00 H new ATOM 0 HE21 GLN A 16 -3.434 8.459 -5.113 1.00 0.00 H new ATOM 0 HE22 GLN A 16 -4.730 9.012 -4.048 1.00 0.00 H new ATOM 228 N MET A 17 -4.976 2.450 -6.207 1.00 0.00 N ATOM 229 CA MET A 17 -5.124 1.246 -5.400 1.00 0.00 C ATOM 230 C MET A 17 -3.905 0.342 -5.556 1.00 0.00 C ATOM 231 O MET A 17 -3.490 -0.329 -4.611 1.00 0.00 O ATOM 232 CB MET A 17 -6.394 0.491 -5.801 1.00 0.00 C ATOM 233 CG MET A 17 -7.453 0.461 -4.711 1.00 0.00 C ATOM 234 SD MET A 17 -8.507 -0.999 -4.808 1.00 0.00 S ATOM 235 CE MET A 17 -7.481 -2.213 -3.983 1.00 0.00 C ATOM 0 H MET A 17 -5.700 2.575 -6.914 1.00 0.00 H new ATOM 0 HA MET A 17 -5.205 1.541 -4.354 1.00 0.00 H new ATOM 0 HB2 MET A 17 -6.816 0.954 -6.693 1.00 0.00 H new ATOM 0 HB3 MET A 17 -6.130 -0.532 -6.068 1.00 0.00 H new ATOM 0 HG2 MET A 17 -6.966 0.489 -3.736 1.00 0.00 H new ATOM 0 HG3 MET A 17 -8.071 1.356 -4.785 1.00 0.00 H new ATOM 0 HE1 MET A 17 -7.998 -3.173 -3.963 1.00 0.00 H new ATOM 0 HE2 MET A 17 -6.539 -2.319 -4.521 1.00 0.00 H new ATOM 0 HE3 MET A 17 -7.281 -1.887 -2.962 1.00 0.00 H new ATOM 245 N HIS A 18 -3.334 0.333 -6.757 1.00 0.00 N ATOM 246 CA HIS A 18 -2.161 -0.484 -7.039 1.00 0.00 C ATOM 247 C HIS A 18 -0.934 0.068 -6.322 1.00 0.00 C ATOM 248 O HIS A 18 -0.138 -0.685 -5.761 1.00 0.00 O ATOM 249 CB HIS A 18 -1.903 -0.542 -8.546 1.00 0.00 C ATOM 250 CG HIS A 18 -2.824 -1.469 -9.276 1.00 0.00 C ATOM 251 ND1 HIS A 18 -2.461 -2.143 -10.423 1.00 0.00 N ATOM 252 CD2 HIS A 18 -4.102 -1.835 -9.015 1.00 0.00 C ATOM 253 CE1 HIS A 18 -3.475 -2.881 -10.837 1.00 0.00 C ATOM 254 NE2 HIS A 18 -4.482 -2.713 -10.000 1.00 0.00 N ATOM 0 H HIS A 18 -3.666 0.883 -7.550 1.00 0.00 H new ATOM 0 HA HIS A 18 -2.353 -1.493 -6.673 1.00 0.00 H new ATOM 0 HB2 HIS A 18 -2.005 0.460 -8.962 1.00 0.00 H new ATOM 0 HB3 HIS A 18 -0.873 -0.856 -8.718 1.00 0.00 H new ATOM 0 HD2 HIS A 18 -4.709 -1.499 -8.187 1.00 0.00 H new ATOM 0 HE1 HIS A 18 -3.480 -3.514 -11.712 1.00 0.00 H new ATOM 0 HE2 HIS A 18 -5.395 -3.163 -10.073 1.00 0.00 H new ATOM 263 N GLN A 19 -0.788 1.390 -6.344 1.00 0.00 N ATOM 264 CA GLN A 19 0.341 2.044 -5.693 1.00 0.00 C ATOM 265 C GLN A 19 0.361 1.734 -4.199 1.00 0.00 C ATOM 266 O GLN A 19 1.389 1.333 -3.652 1.00 0.00 O ATOM 267 CB GLN A 19 0.279 3.557 -5.915 1.00 0.00 C ATOM 268 CG GLN A 19 1.584 4.152 -6.418 1.00 0.00 C ATOM 269 CD GLN A 19 1.373 5.390 -7.266 1.00 0.00 C ATOM 270 OE1 GLN A 19 1.639 6.509 -6.829 1.00 0.00 O ATOM 271 NE2 GLN A 19 0.891 5.195 -8.488 1.00 0.00 N ATOM 0 H GLN A 19 -1.437 2.028 -6.805 1.00 0.00 H new ATOM 0 HA GLN A 19 1.259 1.658 -6.137 1.00 0.00 H new ATOM 0 HB2 GLN A 19 -0.512 3.779 -6.632 1.00 0.00 H new ATOM 0 HB3 GLN A 19 0.005 4.042 -4.978 1.00 0.00 H new ATOM 0 HG2 GLN A 19 2.216 4.403 -5.566 1.00 0.00 H new ATOM 0 HG3 GLN A 19 2.119 3.403 -7.002 1.00 0.00 H new ATOM 0 HE21 GLN A 19 0.684 4.249 -8.810 1.00 0.00 H new ATOM 0 HE22 GLN A 19 0.728 5.991 -9.105 1.00 0.00 H new ATOM 280 N TYR A 20 -0.782 1.919 -3.544 1.00 0.00 N ATOM 281 CA TYR A 20 -0.891 1.656 -2.116 1.00 0.00 C ATOM 282 C TYR A 20 -0.625 0.185 -1.815 1.00 0.00 C ATOM 283 O TYR A 20 0.281 -0.146 -1.052 1.00 0.00 O ATOM 284 CB TYR A 20 -2.279 2.055 -1.609 1.00 0.00 C ATOM 285 CG TYR A 20 -2.599 1.523 -0.230 1.00 0.00 C ATOM 286 CD1 TYR A 20 -1.889 1.952 0.883 1.00 0.00 C ATOM 287 CD2 TYR A 20 -3.610 0.592 -0.044 1.00 0.00 C ATOM 288 CE1 TYR A 20 -2.178 1.466 2.144 1.00 0.00 C ATOM 289 CE2 TYR A 20 -3.906 0.103 1.211 1.00 0.00 C ATOM 290 CZ TYR A 20 -3.188 0.542 2.302 1.00 0.00 C ATOM 291 OH TYR A 20 -3.481 0.056 3.556 1.00 0.00 O ATOM 0 H TYR A 20 -1.643 2.249 -3.980 1.00 0.00 H new ATOM 0 HA TYR A 20 -0.140 2.254 -1.600 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -2.352 3.142 -1.595 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -3.030 1.694 -2.311 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -1.098 2.677 0.762 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -4.175 0.244 -0.896 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -1.616 1.808 3.000 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -4.697 -0.621 1.338 1.00 0.00 H new ATOM 0 HH TYR A 20 -4.219 -0.586 3.494 1.00 0.00 H new ATOM 301 N ALA A 21 -1.422 -0.694 -2.416 1.00 0.00 N ATOM 302 CA ALA A 21 -1.271 -2.130 -2.208 1.00 0.00 C ATOM 303 C ALA A 21 0.152 -2.582 -2.522 1.00 0.00 C ATOM 304 O ALA A 21 0.644 -3.555 -1.952 1.00 0.00 O ATOM 305 CB ALA A 21 -2.274 -2.895 -3.059 1.00 0.00 C ATOM 0 H ALA A 21 -2.178 -0.437 -3.050 1.00 0.00 H new ATOM 0 HA ALA A 21 -1.468 -2.345 -1.158 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -2.150 -3.965 -2.894 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -3.286 -2.600 -2.782 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -2.105 -2.669 -4.112 1.00 0.00 H new ATOM 311 N HIS A 22 0.811 -1.863 -3.426 1.00 0.00 N ATOM 312 CA HIS A 22 2.180 -2.185 -3.803 1.00 0.00 C ATOM 313 C HIS A 22 3.119 -1.946 -2.624 1.00 0.00 C ATOM 314 O HIS A 22 3.782 -2.869 -2.147 1.00 0.00 O ATOM 315 CB HIS A 22 2.606 -1.344 -5.012 1.00 0.00 C ATOM 316 CG HIS A 22 4.081 -1.360 -5.276 1.00 0.00 C ATOM 317 ND1 HIS A 22 4.668 -2.165 -6.229 1.00 0.00 N ATOM 318 CD2 HIS A 22 5.088 -0.661 -4.704 1.00 0.00 C ATOM 319 CE1 HIS A 22 5.974 -1.961 -6.231 1.00 0.00 C ATOM 320 NE2 HIS A 22 6.254 -1.052 -5.315 1.00 0.00 N ATOM 0 H HIS A 22 0.418 -1.055 -3.909 1.00 0.00 H new ATOM 0 HA HIS A 22 2.234 -3.238 -4.079 1.00 0.00 H new ATOM 0 HB2 HIS A 22 2.085 -1.709 -5.897 1.00 0.00 H new ATOM 0 HB3 HIS A 22 2.286 -0.314 -4.856 1.00 0.00 H new ATOM 0 HD2 HIS A 22 4.993 0.069 -3.914 1.00 0.00 H new ATOM 0 HE1 HIS A 22 6.690 -2.454 -6.872 1.00 0.00 H new ATOM 0 HE2 HIS A 22 7.185 -0.698 -5.097 1.00 0.00 H new ATOM 329 N GLN A 23 3.159 -0.705 -2.150 1.00 0.00 N ATOM 330 CA GLN A 23 4.005 -0.351 -1.017 1.00 0.00 C ATOM 331 C GLN A 23 3.564 -1.116 0.225 1.00 0.00 C ATOM 332 O GLN A 23 4.384 -1.490 1.065 1.00 0.00 O ATOM 333 CB GLN A 23 3.946 1.155 -0.754 1.00 0.00 C ATOM 334 CG GLN A 23 5.188 1.700 -0.069 1.00 0.00 C ATOM 335 CD GLN A 23 5.077 3.178 0.249 1.00 0.00 C ATOM 336 OE1 GLN A 23 4.206 3.598 1.011 1.00 0.00 O ATOM 337 NE2 GLN A 23 5.963 3.977 -0.335 1.00 0.00 N ATOM 0 H GLN A 23 2.617 0.070 -2.532 1.00 0.00 H new ATOM 0 HA GLN A 23 5.034 -0.622 -1.254 1.00 0.00 H new ATOM 0 HB2 GLN A 23 3.805 1.676 -1.701 1.00 0.00 H new ATOM 0 HB3 GLN A 23 3.075 1.374 -0.137 1.00 0.00 H new ATOM 0 HG2 GLN A 23 5.363 1.146 0.853 1.00 0.00 H new ATOM 0 HG3 GLN A 23 6.054 1.534 -0.710 1.00 0.00 H new ATOM 0 HE21 GLN A 23 6.668 3.586 -0.960 1.00 0.00 H new ATOM 0 HE22 GLN A 23 5.938 4.981 -0.159 1.00 0.00 H new ATOM 346 N LEU A 24 2.260 -1.352 0.326 1.00 0.00 N ATOM 347 CA LEU A 24 1.694 -2.081 1.452 1.00 0.00 C ATOM 348 C LEU A 24 2.235 -3.506 1.491 1.00 0.00 C ATOM 349 O LEU A 24 2.660 -3.992 2.539 1.00 0.00 O ATOM 350 CB LEU A 24 0.167 -2.100 1.352 1.00 0.00 C ATOM 351 CG LEU A 24 -0.543 -2.952 2.405 1.00 0.00 C ATOM 352 CD1 LEU A 24 -1.881 -2.333 2.780 1.00 0.00 C ATOM 353 CD2 LEU A 24 -0.735 -4.374 1.898 1.00 0.00 C ATOM 0 H LEU A 24 1.573 -1.046 -0.363 1.00 0.00 H new ATOM 0 HA LEU A 24 1.982 -1.575 2.374 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -0.199 -1.076 1.429 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -0.112 -2.465 0.364 1.00 0.00 H new ATOM 0 HG LEU A 24 0.081 -2.986 3.298 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -2.371 -2.953 3.530 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -1.719 -1.334 3.185 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -2.513 -2.268 1.894 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -1.242 -4.967 2.660 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -1.338 -4.358 0.990 1.00 0.00 H new ATOM 0 HD23 LEU A 24 0.237 -4.817 1.681 1.00 0.00 H new ATOM 365 N ARG A 25 2.223 -4.167 0.337 1.00 0.00 N ATOM 366 CA ARG A 25 2.720 -5.533 0.235 1.00 0.00 C ATOM 367 C ARG A 25 4.197 -5.592 0.608 1.00 0.00 C ATOM 368 O ARG A 25 4.619 -6.449 1.383 1.00 0.00 O ATOM 369 CB ARG A 25 2.513 -6.072 -1.183 1.00 0.00 C ATOM 370 CG ARG A 25 1.319 -7.003 -1.313 1.00 0.00 C ATOM 371 CD ARG A 25 1.656 -8.408 -0.842 1.00 0.00 C ATOM 372 NE ARG A 25 2.677 -9.035 -1.678 1.00 0.00 N ATOM 373 CZ ARG A 25 2.447 -9.504 -2.902 1.00 0.00 C ATOM 374 NH1 ARG A 25 1.234 -9.422 -3.435 1.00 0.00 N ATOM 375 NH2 ARG A 25 3.433 -10.058 -3.595 1.00 0.00 N ATOM 0 H ARG A 25 1.875 -3.778 -0.539 1.00 0.00 H new ATOM 0 HA ARG A 25 2.159 -6.156 0.932 1.00 0.00 H new ATOM 0 HB2 ARG A 25 2.384 -5.233 -1.866 1.00 0.00 H new ATOM 0 HB3 ARG A 25 3.412 -6.603 -1.496 1.00 0.00 H new ATOM 0 HG2 ARG A 25 0.486 -6.612 -0.729 1.00 0.00 H new ATOM 0 HG3 ARG A 25 0.992 -7.035 -2.352 1.00 0.00 H new ATOM 0 HD2 ARG A 25 2.005 -8.371 0.190 1.00 0.00 H new ATOM 0 HD3 ARG A 25 0.754 -9.020 -0.851 1.00 0.00 H new ATOM 0 HE ARG A 25 3.621 -9.118 -1.302 1.00 0.00 H new ATOM 0 HH11 ARG A 25 0.472 -8.998 -2.906 1.00 0.00 H new ATOM 0 HH12 ARG A 25 1.064 -9.783 -4.374 1.00 0.00 H new ATOM 0 HH21 ARG A 25 4.367 -10.124 -3.190 1.00 0.00 H new ATOM 0 HH22 ARG A 25 3.258 -10.418 -4.533 1.00 0.00 H new ATOM 389 N ARG A 26 4.977 -4.668 0.056 1.00 0.00 N ATOM 390 CA ARG A 26 6.405 -4.609 0.340 1.00 0.00 C ATOM 391 C ARG A 26 6.640 -4.327 1.820 1.00 0.00 C ATOM 392 O ARG A 26 7.568 -4.860 2.427 1.00 0.00 O ATOM 393 CB ARG A 26 7.073 -3.528 -0.515 1.00 0.00 C ATOM 394 CG ARG A 26 7.878 -4.083 -1.679 1.00 0.00 C ATOM 395 CD ARG A 26 8.470 -2.969 -2.529 1.00 0.00 C ATOM 396 NE ARG A 26 9.885 -3.192 -2.815 1.00 0.00 N ATOM 397 CZ ARG A 26 10.330 -4.022 -3.756 1.00 0.00 C ATOM 398 NH1 ARG A 26 9.475 -4.708 -4.505 1.00 0.00 N ATOM 399 NH2 ARG A 26 11.634 -4.166 -3.950 1.00 0.00 N ATOM 0 H ARG A 26 4.644 -3.951 -0.589 1.00 0.00 H new ATOM 0 HA ARG A 26 6.847 -5.574 0.093 1.00 0.00 H new ATOM 0 HB2 ARG A 26 6.306 -2.857 -0.902 1.00 0.00 H new ATOM 0 HB3 ARG A 26 7.729 -2.930 0.118 1.00 0.00 H new ATOM 0 HG2 ARG A 26 8.679 -4.717 -1.299 1.00 0.00 H new ATOM 0 HG3 ARG A 26 7.239 -4.713 -2.297 1.00 0.00 H new ATOM 0 HD2 ARG A 26 7.918 -2.896 -3.466 1.00 0.00 H new ATOM 0 HD3 ARG A 26 8.350 -2.016 -2.013 1.00 0.00 H new ATOM 0 HE ARG A 26 10.573 -2.682 -2.261 1.00 0.00 H new ATOM 0 HH11 ARG A 26 8.471 -4.601 -4.361 1.00 0.00 H new ATOM 0 HH12 ARG A 26 9.822 -5.342 -5.224 1.00 0.00 H new ATOM 0 HH21 ARG A 26 12.296 -3.641 -3.378 1.00 0.00 H new ATOM 0 HH22 ARG A 26 11.975 -4.802 -4.671 1.00 0.00 H new ATOM 413 N TYR A 27 5.785 -3.485 2.393 1.00 0.00 N ATOM 414 CA TYR A 27 5.886 -3.128 3.802 1.00 0.00 C ATOM 415 C TYR A 27 5.592 -4.335 4.687 1.00 0.00 C ATOM 416 O TYR A 27 6.430 -4.754 5.486 1.00 0.00 O ATOM 417 CB TYR A 27 4.916 -1.985 4.124 1.00 0.00 C ATOM 418 CG TYR A 27 4.659 -1.788 5.603 1.00 0.00 C ATOM 419 CD1 TYR A 27 5.682 -1.405 6.461 1.00 0.00 C ATOM 420 CD2 TYR A 27 3.393 -1.987 6.139 1.00 0.00 C ATOM 421 CE1 TYR A 27 5.449 -1.226 7.812 1.00 0.00 C ATOM 422 CE2 TYR A 27 3.153 -1.810 7.487 1.00 0.00 C ATOM 423 CZ TYR A 27 4.184 -1.429 8.319 1.00 0.00 C ATOM 424 OH TYR A 27 3.949 -1.252 9.663 1.00 0.00 O ATOM 0 H TYR A 27 5.013 -3.037 1.900 1.00 0.00 H new ATOM 0 HA TYR A 27 6.905 -2.797 4.003 1.00 0.00 H new ATOM 0 HB2 TYR A 27 5.313 -1.059 3.709 1.00 0.00 H new ATOM 0 HB3 TYR A 27 3.967 -2.177 3.624 1.00 0.00 H new ATOM 0 HD1 TYR A 27 6.675 -1.245 6.067 1.00 0.00 H new ATOM 0 HD2 TYR A 27 2.583 -2.285 5.490 1.00 0.00 H new ATOM 0 HE1 TYR A 27 6.255 -0.928 8.467 1.00 0.00 H new ATOM 0 HE2 TYR A 27 2.163 -1.969 7.888 1.00 0.00 H new ATOM 0 HH TYR A 27 3.006 -1.434 9.857 1.00 0.00 H new ATOM 434 N ILE A 28 4.392 -4.888 4.540 1.00 0.00 N ATOM 435 CA ILE A 28 3.977 -6.046 5.324 1.00 0.00 C ATOM 436 C ILE A 28 5.023 -7.157 5.263 1.00 0.00 C ATOM 437 O ILE A 28 5.332 -7.792 6.271 1.00 0.00 O ATOM 438 CB ILE A 28 2.605 -6.578 4.843 1.00 0.00 C ATOM 439 CG1 ILE A 28 1.780 -7.068 6.034 1.00 0.00 C ATOM 440 CG2 ILE A 28 2.763 -7.683 3.805 1.00 0.00 C ATOM 441 CD1 ILE A 28 0.726 -6.079 6.482 1.00 0.00 C ATOM 0 H ILE A 28 3.688 -4.551 3.883 1.00 0.00 H new ATOM 0 HA ILE A 28 3.880 -5.722 6.360 1.00 0.00 H new ATOM 0 HB ILE A 28 2.076 -5.754 4.364 1.00 0.00 H new ATOM 0 HG12 ILE A 28 1.296 -8.008 5.769 1.00 0.00 H new ATOM 0 HG13 ILE A 28 2.449 -7.278 6.868 1.00 0.00 H new ATOM 0 HG21 ILE A 28 1.779 -8.031 3.491 1.00 0.00 H new ATOM 0 HG22 ILE A 28 3.303 -7.296 2.941 1.00 0.00 H new ATOM 0 HG23 ILE A 28 3.320 -8.513 4.239 1.00 0.00 H new ATOM 0 HD11 ILE A 28 0.178 -6.490 7.330 1.00 0.00 H new ATOM 0 HD12 ILE A 28 1.205 -5.146 6.778 1.00 0.00 H new ATOM 0 HD13 ILE A 28 0.034 -5.888 5.662 1.00 0.00 H new ATOM 453 N ASN A 29 5.563 -7.381 4.071 1.00 0.00 N ATOM 454 CA ASN A 29 6.576 -8.410 3.869 1.00 0.00 C ATOM 455 C ASN A 29 7.880 -8.033 4.564 1.00 0.00 C ATOM 456 O ASN A 29 8.586 -8.893 5.091 1.00 0.00 O ATOM 457 CB ASN A 29 6.824 -8.626 2.375 1.00 0.00 C ATOM 458 CG ASN A 29 5.910 -9.681 1.784 1.00 0.00 C ATOM 459 OD1 ASN A 29 4.915 -9.362 1.133 1.00 0.00 O ATOM 460 ND2 ASN A 29 6.243 -10.947 2.009 1.00 0.00 N ATOM 0 H ASN A 29 5.316 -6.863 3.228 1.00 0.00 H new ATOM 0 HA ASN A 29 6.207 -9.338 4.306 1.00 0.00 H new ATOM 0 HB2 ASN A 29 6.678 -7.685 1.845 1.00 0.00 H new ATOM 0 HB3 ASN A 29 7.862 -8.921 2.221 1.00 0.00 H new ATOM 0 HD21 ASN A 29 5.665 -11.700 1.637 1.00 0.00 H new ATOM 0 HD22 ASN A 29 7.077 -11.166 2.554 1.00 0.00 H new ATOM 467 N MET A 30 8.193 -6.742 4.561 1.00 0.00 N ATOM 468 CA MET A 30 9.412 -6.250 5.192 1.00 0.00 C ATOM 469 C MET A 30 9.390 -6.508 6.695 1.00 0.00 C ATOM 470 O MET A 30 10.251 -7.207 7.229 1.00 0.00 O ATOM 471 CB MET A 30 9.585 -4.754 4.918 1.00 0.00 C ATOM 472 CG MET A 30 10.951 -4.392 4.359 1.00 0.00 C ATOM 473 SD MET A 30 12.193 -4.176 5.647 1.00 0.00 S ATOM 474 CE MET A 30 11.722 -2.579 6.307 1.00 0.00 C ATOM 0 H MET A 30 7.620 -6.018 4.129 1.00 0.00 H new ATOM 0 HA MET A 30 10.257 -6.789 4.764 1.00 0.00 H new ATOM 0 HB2 MET A 30 8.817 -4.431 4.216 1.00 0.00 H new ATOM 0 HB3 MET A 30 9.423 -4.202 5.844 1.00 0.00 H new ATOM 0 HG2 MET A 30 11.277 -5.173 3.673 1.00 0.00 H new ATOM 0 HG3 MET A 30 10.870 -3.472 3.780 1.00 0.00 H new ATOM 0 HE1 MET A 30 12.618 -2.003 6.540 1.00 0.00 H new ATOM 0 HE2 MET A 30 11.127 -2.041 5.569 1.00 0.00 H new ATOM 0 HE3 MET A 30 11.134 -2.719 7.214 1.00 0.00 H new ATOM 484 N LEU A 31 8.399 -5.936 7.374 1.00 0.00 N ATOM 485 CA LEU A 31 8.265 -6.102 8.817 1.00 0.00 C ATOM 486 C LEU A 31 8.179 -7.578 9.194 1.00 0.00 C ATOM 487 O LEU A 31 8.248 -7.885 10.403 1.00 0.00 O ATOM 488 CB LEU A 31 7.026 -5.364 9.324 1.00 0.00 C ATOM 489 CG LEU A 31 5.761 -5.607 8.504 1.00 0.00 C ATOM 490 CD1 LEU A 31 4.813 -6.539 9.243 1.00 0.00 C ATOM 491 CD2 LEU A 31 5.071 -4.291 8.176 1.00 0.00 C ATOM 492 OXT LEU A 31 8.044 -8.415 8.277 1.00 0.00 O ATOM 0 H LEU A 31 7.678 -5.354 6.948 1.00 0.00 H new ATOM 0 HA LEU A 31 9.152 -5.678 9.287 1.00 0.00 H new ATOM 0 HB2 LEU A 31 6.838 -5.663 10.355 1.00 0.00 H new ATOM 0 HB3 LEU A 31 7.236 -4.294 9.336 1.00 0.00 H new ATOM 0 HG LEU A 31 6.049 -6.084 7.567 1.00 0.00 H new ATOM 0 HD11 LEU A 31 3.918 -6.699 8.642 1.00 0.00 H new ATOM 0 HD12 LEU A 31 5.307 -7.494 9.420 1.00 0.00 H new ATOM 0 HD13 LEU A 31 4.534 -6.092 10.197 1.00 0.00 H new ATOM 0 HD21 LEU A 31 4.172 -4.487 7.591 1.00 0.00 H new ATOM 0 HD22 LEU A 31 4.799 -3.783 9.101 1.00 0.00 H new ATOM 0 HD23 LEU A 31 5.747 -3.659 7.600 1.00 0.00 H new