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 13 THR OG1 : rot 61:sc= -0.791 USER MOD Set 1.2: A 16 GLN : amide:sc= -1.56 K(o=-2.3,f=-4.5!) USER MOD Single : A 7 TYR OH : rot 130:sc= 0 USER MOD Single : A 11 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 17 MET CE :methyl -154:sc= -0.463 (180deg=-1.61!) USER MOD Single : A 18 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 19 GLN : amide:sc= -0.208 X(o=-0.21,f=0) USER MOD Single : A 20 TYR OH : rot 180:sc= -1.79! USER MOD Single : A 22 HIS : no HD1:sc= -0.375 X(o=-0.38,f=-0.027) USER MOD Single : A 23 GLN : amide:sc= 0 X(o=0,f=0.15) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 ASN : amide:sc= -0.059 K(o=-0.059,f=-0.56) USER MOD Single : A 30 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 90 N TYR A 7 -4.211 2.980 2.920 1.00 0.00 N ATOM 91 CA TYR A 7 -5.119 2.791 1.788 1.00 0.00 C ATOM 92 C TYR A 7 -5.396 4.131 1.106 1.00 0.00 C ATOM 93 O TYR A 7 -5.424 5.172 1.763 1.00 0.00 O ATOM 94 CB TYR A 7 -6.433 2.154 2.257 1.00 0.00 C ATOM 95 CG TYR A 7 -7.335 1.704 1.129 1.00 0.00 C ATOM 96 CD1 TYR A 7 -7.095 0.511 0.460 1.00 0.00 C ATOM 97 CD2 TYR A 7 -8.425 2.469 0.735 1.00 0.00 C ATOM 98 CE1 TYR A 7 -7.913 0.093 -0.572 1.00 0.00 C ATOM 99 CE2 TYR A 7 -9.249 2.057 -0.297 1.00 0.00 C ATOM 100 CZ TYR A 7 -8.988 0.869 -0.947 1.00 0.00 C ATOM 101 OH TYR A 7 -9.806 0.457 -1.974 1.00 0.00 O ATOM 0 HA TYR A 7 -4.646 2.122 1.070 1.00 0.00 H new ATOM 0 HB2 TYR A 7 -6.204 1.296 2.889 1.00 0.00 H new ATOM 0 HB3 TYR A 7 -6.972 2.871 2.876 1.00 0.00 H new ATOM 0 HD1 TYR A 7 -6.254 -0.101 0.752 1.00 0.00 H new ATOM 0 HD2 TYR A 7 -8.633 3.400 1.242 1.00 0.00 H new ATOM 0 HE1 TYR A 7 -7.711 -0.837 -1.082 1.00 0.00 H new ATOM 0 HE2 TYR A 7 -10.093 2.663 -0.592 1.00 0.00 H new ATOM 0 HH TYR A 7 -10.741 0.503 -1.686 1.00 0.00 H new ATOM 111 N PRO A 8 -5.591 4.132 -0.226 1.00 0.00 N ATOM 112 CA PRO A 8 -5.846 5.349 -0.984 1.00 0.00 C ATOM 113 C PRO A 8 -7.333 5.655 -1.135 1.00 0.00 C ATOM 114 O PRO A 8 -8.037 4.995 -1.898 1.00 0.00 O ATOM 115 CB PRO A 8 -5.226 5.019 -2.338 1.00 0.00 C ATOM 116 CG PRO A 8 -5.393 3.539 -2.493 1.00 0.00 C ATOM 117 CD PRO A 8 -5.563 2.954 -1.107 1.00 0.00 C ATOM 0 HA PRO A 8 -5.437 6.235 -0.499 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -5.726 5.559 -3.142 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -4.174 5.303 -2.370 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -6.260 3.314 -3.114 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -4.525 3.105 -2.989 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -6.483 2.374 -1.028 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -4.741 2.284 -0.853 1.00 0.00 H new ATOM 125 N GLY A 9 -7.802 6.666 -0.407 1.00 0.00 N ATOM 126 CA GLY A 9 -9.201 7.048 -0.481 1.00 0.00 C ATOM 127 C GLY A 9 -10.138 5.900 -0.183 1.00 0.00 C ATOM 128 O GLY A 9 -9.712 4.749 -0.110 1.00 0.00 O ATOM 0 H GLY A 9 -7.238 7.226 0.232 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -9.390 7.857 0.224 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -9.415 7.436 -1.477 1.00 0.00 H new ATOM 132 N ASP A 10 -11.422 6.207 -0.030 1.00 0.00 N ATOM 133 CA ASP A 10 -12.419 5.178 0.236 1.00 0.00 C ATOM 134 C ASP A 10 -12.325 4.085 -0.823 1.00 0.00 C ATOM 135 O ASP A 10 -12.649 2.924 -0.569 1.00 0.00 O ATOM 136 CB ASP A 10 -13.824 5.782 0.248 1.00 0.00 C ATOM 137 CG ASP A 10 -13.903 7.047 1.080 1.00 0.00 C ATOM 138 OD1 ASP A 10 -13.632 6.975 2.297 1.00 0.00 O ATOM 139 OD2 ASP A 10 -14.235 8.110 0.514 1.00 0.00 O ATOM 0 H ASP A 10 -11.795 7.155 -0.085 1.00 0.00 H new ATOM 0 HA ASP A 10 -12.224 4.744 1.217 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -14.130 6.003 -0.774 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -14.528 5.048 0.640 1.00 0.00 H new ATOM 144 N ASN A 11 -11.859 4.472 -2.009 1.00 0.00 N ATOM 145 CA ASN A 11 -11.696 3.541 -3.114 1.00 0.00 C ATOM 146 C ASN A 11 -11.111 4.248 -4.332 1.00 0.00 C ATOM 147 O ASN A 11 -11.843 4.711 -5.207 1.00 0.00 O ATOM 148 CB ASN A 11 -13.033 2.889 -3.474 1.00 0.00 C ATOM 149 CG ASN A 11 -12.856 1.571 -4.203 1.00 0.00 C ATOM 150 OD1 ASN A 11 -12.809 1.530 -5.432 1.00 0.00 O ATOM 151 ND2 ASN A 11 -12.759 0.485 -3.445 1.00 0.00 N ATOM 0 H ASN A 11 -11.587 5.431 -2.226 1.00 0.00 H new ATOM 0 HA ASN A 11 -11.003 2.761 -2.799 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -13.610 2.723 -2.564 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -13.611 3.571 -4.098 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -12.640 -0.431 -3.879 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -12.803 0.566 -2.429 1.00 0.00 H new ATOM 158 N ALA A 12 -9.785 4.329 -4.378 1.00 0.00 N ATOM 159 CA ALA A 12 -9.094 4.981 -5.482 1.00 0.00 C ATOM 160 C ALA A 12 -9.221 4.173 -6.769 1.00 0.00 C ATOM 161 O ALA A 12 -9.745 3.059 -6.766 1.00 0.00 O ATOM 162 CB ALA A 12 -7.628 5.192 -5.133 1.00 0.00 C ATOM 0 H ALA A 12 -9.167 3.950 -3.661 1.00 0.00 H new ATOM 0 HA ALA A 12 -9.563 5.951 -5.648 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -7.122 5.680 -5.966 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -7.552 5.819 -4.245 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -7.158 4.228 -4.938 1.00 0.00 H new ATOM 168 N THR A 13 -8.735 4.743 -7.867 1.00 0.00 N ATOM 169 CA THR A 13 -8.790 4.080 -9.165 1.00 0.00 C ATOM 170 C THR A 13 -7.835 2.888 -9.204 1.00 0.00 C ATOM 171 O THR A 13 -6.992 2.732 -8.321 1.00 0.00 O ATOM 172 CB THR A 13 -8.438 5.072 -10.277 1.00 0.00 C ATOM 173 OG1 THR A 13 -7.683 6.154 -9.764 1.00 0.00 O ATOM 174 CG2 THR A 13 -9.654 5.648 -10.969 1.00 0.00 C ATOM 0 H THR A 13 -8.298 5.664 -7.884 1.00 0.00 H new ATOM 0 HA THR A 13 -9.805 3.714 -9.322 1.00 0.00 H new ATOM 0 HB THR A 13 -7.862 4.499 -11.004 1.00 0.00 H new ATOM 0 HG1 THR A 13 -6.846 5.817 -9.382 1.00 0.00 H new ATOM 0 HG21 THR A 13 -9.335 6.343 -11.746 1.00 0.00 H new ATOM 0 HG22 THR A 13 -10.233 4.841 -11.419 1.00 0.00 H new ATOM 0 HG23 THR A 13 -10.271 6.175 -10.241 1.00 0.00 H new ATOM 182 N PRO A 14 -7.952 2.027 -10.231 1.00 0.00 N ATOM 183 CA PRO A 14 -7.093 0.849 -10.377 1.00 0.00 C ATOM 184 C PRO A 14 -5.614 1.192 -10.233 1.00 0.00 C ATOM 185 O PRO A 14 -4.858 0.465 -9.589 1.00 0.00 O ATOM 186 CB PRO A 14 -7.395 0.341 -11.798 1.00 0.00 C ATOM 187 CG PRO A 14 -8.217 1.408 -12.445 1.00 0.00 C ATOM 188 CD PRO A 14 -8.921 2.125 -11.330 1.00 0.00 C ATOM 0 HA PRO A 14 -7.292 0.108 -9.603 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -6.474 0.165 -12.354 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -7.935 -0.605 -11.769 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -7.588 2.093 -13.013 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -8.933 0.978 -13.145 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -9.140 3.161 -11.588 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -9.870 1.652 -11.078 1.00 0.00 H new ATOM 196 N GLU A 15 -5.208 2.306 -10.834 1.00 0.00 N ATOM 197 CA GLU A 15 -3.820 2.746 -10.770 1.00 0.00 C ATOM 198 C GLU A 15 -3.432 3.116 -9.341 1.00 0.00 C ATOM 199 O GLU A 15 -2.406 2.667 -8.830 1.00 0.00 O ATOM 200 CB GLU A 15 -3.599 3.943 -11.697 1.00 0.00 C ATOM 201 CG GLU A 15 -2.255 3.922 -12.408 1.00 0.00 C ATOM 202 CD GLU A 15 -1.871 5.278 -12.966 1.00 0.00 C ATOM 203 OE1 GLU A 15 -1.369 6.119 -12.191 1.00 0.00 O ATOM 204 OE2 GLU A 15 -2.073 5.499 -14.179 1.00 0.00 O ATOM 0 H GLU A 15 -5.821 2.920 -11.371 1.00 0.00 H new ATOM 0 HA GLU A 15 -3.188 1.921 -11.097 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -4.394 3.967 -12.442 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -3.679 4.862 -11.116 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -1.485 3.588 -11.712 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -2.289 3.195 -13.220 1.00 0.00 H new ATOM 211 N GLN A 16 -4.259 3.938 -8.703 1.00 0.00 N ATOM 212 CA GLN A 16 -4.001 4.369 -7.334 1.00 0.00 C ATOM 213 C GLN A 16 -3.931 3.173 -6.390 1.00 0.00 C ATOM 214 O GLN A 16 -2.972 3.025 -5.630 1.00 0.00 O ATOM 215 CB GLN A 16 -5.089 5.339 -6.868 1.00 0.00 C ATOM 216 CG GLN A 16 -4.761 6.797 -7.144 1.00 0.00 C ATOM 217 CD GLN A 16 -5.999 7.670 -7.221 1.00 0.00 C ATOM 218 OE1 GLN A 16 -6.592 7.831 -8.288 1.00 0.00 O ATOM 219 NE2 GLN A 16 -6.394 8.239 -6.089 1.00 0.00 N ATOM 0 H GLN A 16 -5.113 4.319 -9.112 1.00 0.00 H new ATOM 0 HA GLN A 16 -3.038 4.879 -7.316 1.00 0.00 H new ATOM 0 HB2 GLN A 16 -6.026 5.086 -7.363 1.00 0.00 H new ATOM 0 HB3 GLN A 16 -5.248 5.207 -5.798 1.00 0.00 H new ATOM 0 HG2 GLN A 16 -4.105 7.173 -6.359 1.00 0.00 H new ATOM 0 HG3 GLN A 16 -4.211 6.870 -8.082 1.00 0.00 H new ATOM 0 HE21 GLN A 16 -5.872 8.078 -5.228 1.00 0.00 H new ATOM 0 HE22 GLN A 16 -7.220 8.838 -6.080 1.00 0.00 H new ATOM 228 N MET A 17 -4.949 2.319 -6.443 1.00 0.00 N ATOM 229 CA MET A 17 -4.997 1.135 -5.591 1.00 0.00 C ATOM 230 C MET A 17 -3.764 0.263 -5.810 1.00 0.00 C ATOM 231 O MET A 17 -3.217 -0.303 -4.864 1.00 0.00 O ATOM 232 CB MET A 17 -6.268 0.328 -5.865 1.00 0.00 C ATOM 233 CG MET A 17 -6.324 -0.271 -7.260 1.00 0.00 C ATOM 234 SD MET A 17 -7.713 -1.401 -7.475 1.00 0.00 S ATOM 235 CE MET A 17 -7.481 -2.494 -6.075 1.00 0.00 C ATOM 0 H MET A 17 -5.750 2.424 -7.065 1.00 0.00 H new ATOM 0 HA MET A 17 -5.009 1.465 -4.552 1.00 0.00 H new ATOM 0 HB2 MET A 17 -6.343 -0.475 -5.132 1.00 0.00 H new ATOM 0 HB3 MET A 17 -7.135 0.973 -5.721 1.00 0.00 H new ATOM 0 HG2 MET A 17 -6.397 0.532 -7.993 1.00 0.00 H new ATOM 0 HG3 MET A 17 -5.394 -0.802 -7.461 1.00 0.00 H new ATOM 0 HE1 MET A 17 -7.923 -3.466 -6.295 1.00 0.00 H new ATOM 0 HE2 MET A 17 -6.415 -2.616 -5.881 1.00 0.00 H new ATOM 0 HE3 MET A 17 -7.963 -2.067 -5.196 1.00 0.00 H new ATOM 245 N HIS A 18 -3.328 0.166 -7.062 1.00 0.00 N ATOM 246 CA HIS A 18 -2.155 -0.630 -7.400 1.00 0.00 C ATOM 247 C HIS A 18 -0.917 -0.078 -6.703 1.00 0.00 C ATOM 248 O HIS A 18 -0.111 -0.831 -6.157 1.00 0.00 O ATOM 249 CB HIS A 18 -1.940 -0.647 -8.914 1.00 0.00 C ATOM 250 CG HIS A 18 -1.237 -1.874 -9.405 1.00 0.00 C ATOM 251 ND1 HIS A 18 0.100 -1.892 -9.743 1.00 0.00 N ATOM 252 CD2 HIS A 18 -1.693 -3.132 -9.615 1.00 0.00 C ATOM 253 CE1 HIS A 18 0.436 -3.106 -10.141 1.00 0.00 C ATOM 254 NE2 HIS A 18 -0.634 -3.877 -10.071 1.00 0.00 N ATOM 0 H HIS A 18 -3.769 0.628 -7.857 1.00 0.00 H new ATOM 0 HA HIS A 18 -2.323 -1.651 -7.058 1.00 0.00 H new ATOM 0 HB2 HIS A 18 -2.907 -0.569 -9.411 1.00 0.00 H new ATOM 0 HB3 HIS A 18 -1.362 0.232 -9.201 1.00 0.00 H new ATOM 0 HD2 HIS A 18 -2.701 -3.483 -9.454 1.00 0.00 H new ATOM 0 HE1 HIS A 18 1.418 -3.415 -10.468 1.00 0.00 H new ATOM 0 HE2 HIS A 18 -0.668 -4.866 -10.316 1.00 0.00 H new ATOM 263 N GLN A 19 -0.778 1.244 -6.720 1.00 0.00 N ATOM 264 CA GLN A 19 0.358 1.901 -6.084 1.00 0.00 C ATOM 265 C GLN A 19 0.400 1.577 -4.595 1.00 0.00 C ATOM 266 O GLN A 19 1.422 1.128 -4.075 1.00 0.00 O ATOM 267 CB GLN A 19 0.279 3.415 -6.287 1.00 0.00 C ATOM 268 CG GLN A 19 0.600 3.857 -7.705 1.00 0.00 C ATOM 269 CD GLN A 19 0.690 5.364 -7.840 1.00 0.00 C ATOM 270 OE1 GLN A 19 1.618 5.890 -8.455 1.00 0.00 O ATOM 271 NE2 GLN A 19 -0.277 6.069 -7.263 1.00 0.00 N ATOM 0 H GLN A 19 -1.438 1.881 -7.167 1.00 0.00 H new ATOM 0 HA GLN A 19 1.272 1.529 -6.548 1.00 0.00 H new ATOM 0 HB2 GLN A 19 -0.723 3.756 -6.027 1.00 0.00 H new ATOM 0 HB3 GLN A 19 0.970 3.902 -5.599 1.00 0.00 H new ATOM 0 HG2 GLN A 19 1.545 3.411 -8.015 1.00 0.00 H new ATOM 0 HG3 GLN A 19 -0.167 3.481 -8.381 1.00 0.00 H new ATOM 0 HE21 GLN A 19 -1.027 5.592 -6.763 1.00 0.00 H new ATOM 0 HE22 GLN A 19 -0.269 7.087 -7.320 1.00 0.00 H new ATOM 280 N TYR A 20 -0.719 1.802 -3.914 1.00 0.00 N ATOM 281 CA TYR A 20 -0.805 1.526 -2.488 1.00 0.00 C ATOM 282 C TYR A 20 -0.588 0.041 -2.219 1.00 0.00 C ATOM 283 O TYR A 20 0.393 -0.345 -1.588 1.00 0.00 O ATOM 284 CB TYR A 20 -2.164 1.976 -1.941 1.00 0.00 C ATOM 285 CG TYR A 20 -2.715 1.087 -0.848 1.00 0.00 C ATOM 286 CD1 TYR A 20 -2.244 1.183 0.453 1.00 0.00 C ATOM 287 CD2 TYR A 20 -3.706 0.154 -1.118 1.00 0.00 C ATOM 288 CE1 TYR A 20 -2.743 0.376 1.454 1.00 0.00 C ATOM 289 CE2 TYR A 20 -4.211 -0.655 -0.123 1.00 0.00 C ATOM 290 CZ TYR A 20 -3.727 -0.541 1.162 1.00 0.00 C ATOM 291 OH TYR A 20 -4.229 -1.348 2.158 1.00 0.00 O ATOM 0 H TYR A 20 -1.575 2.173 -4.326 1.00 0.00 H new ATOM 0 HA TYR A 20 -0.022 2.087 -1.978 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -2.070 2.991 -1.556 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -2.880 2.011 -2.762 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -1.473 1.902 0.686 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -4.088 0.060 -2.124 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -2.364 0.463 2.461 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -4.983 -1.375 -0.350 1.00 0.00 H new ATOM 0 HH TYR A 20 -4.917 -1.938 1.785 1.00 0.00 H new ATOM 301 N ALA A 21 -1.515 -0.786 -2.701 1.00 0.00 N ATOM 302 CA ALA A 21 -1.432 -2.232 -2.514 1.00 0.00 C ATOM 303 C ALA A 21 -0.016 -2.739 -2.770 1.00 0.00 C ATOM 304 O ALA A 21 0.436 -3.694 -2.138 1.00 0.00 O ATOM 305 CB ALA A 21 -2.428 -2.939 -3.421 1.00 0.00 C ATOM 0 H ALA A 21 -2.334 -0.477 -3.225 1.00 0.00 H new ATOM 0 HA ALA A 21 -1.684 -2.456 -1.477 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -2.355 -4.016 -3.271 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -3.438 -2.607 -3.181 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -2.205 -2.701 -4.461 1.00 0.00 H new ATOM 311 N HIS A 22 0.686 -2.080 -3.686 1.00 0.00 N ATOM 312 CA HIS A 22 2.057 -2.453 -4.004 1.00 0.00 C ATOM 313 C HIS A 22 2.953 -2.169 -2.803 1.00 0.00 C ATOM 314 O HIS A 22 3.639 -3.061 -2.297 1.00 0.00 O ATOM 315 CB HIS A 22 2.544 -1.683 -5.237 1.00 0.00 C ATOM 316 CG HIS A 22 4.024 -1.753 -5.453 1.00 0.00 C ATOM 317 ND1 HIS A 22 4.618 -2.621 -6.346 1.00 0.00 N ATOM 318 CD2 HIS A 22 5.033 -1.054 -4.883 1.00 0.00 C ATOM 319 CE1 HIS A 22 5.928 -2.452 -6.315 1.00 0.00 C ATOM 320 NE2 HIS A 22 6.205 -1.507 -5.436 1.00 0.00 N ATOM 0 H HIS A 22 0.328 -1.287 -4.219 1.00 0.00 H new ATOM 0 HA HIS A 22 2.098 -3.518 -4.231 1.00 0.00 H new ATOM 0 HB2 HIS A 22 2.039 -2.075 -6.120 1.00 0.00 H new ATOM 0 HB3 HIS A 22 2.250 -0.638 -5.139 1.00 0.00 H new ATOM 0 HD2 HIS A 22 4.935 -0.283 -4.133 1.00 0.00 H new ATOM 0 HE1 HIS A 22 6.649 -2.995 -6.908 1.00 0.00 H new ATOM 0 HE2 HIS A 22 7.139 -1.168 -5.205 1.00 0.00 H new ATOM 329 N GLN A 23 2.922 -0.924 -2.335 1.00 0.00 N ATOM 330 CA GLN A 23 3.711 -0.528 -1.177 1.00 0.00 C ATOM 331 C GLN A 23 3.281 -1.332 0.044 1.00 0.00 C ATOM 332 O GLN A 23 4.081 -1.605 0.937 1.00 0.00 O ATOM 333 CB GLN A 23 3.548 0.969 -0.904 1.00 0.00 C ATOM 334 CG GLN A 23 3.911 1.847 -2.090 1.00 0.00 C ATOM 335 CD GLN A 23 3.262 3.215 -2.022 1.00 0.00 C ATOM 336 OE1 GLN A 23 2.518 3.607 -2.922 1.00 0.00 O ATOM 337 NE2 GLN A 23 3.540 3.950 -0.952 1.00 0.00 N ATOM 0 H GLN A 23 2.360 -0.175 -2.740 1.00 0.00 H new ATOM 0 HA GLN A 23 4.762 -0.730 -1.385 1.00 0.00 H new ATOM 0 HB2 GLN A 23 2.515 1.167 -0.619 1.00 0.00 H new ATOM 0 HB3 GLN A 23 4.172 1.245 -0.054 1.00 0.00 H new ATOM 0 HG2 GLN A 23 4.994 1.964 -2.133 1.00 0.00 H new ATOM 0 HG3 GLN A 23 3.608 1.350 -3.012 1.00 0.00 H new ATOM 0 HE21 GLN A 23 4.162 3.585 -0.230 1.00 0.00 H new ATOM 0 HE22 GLN A 23 3.132 4.879 -0.851 1.00 0.00 H new ATOM 346 N LEU A 24 2.007 -1.717 0.065 1.00 0.00 N ATOM 347 CA LEU A 24 1.457 -2.504 1.160 1.00 0.00 C ATOM 348 C LEU A 24 2.160 -3.853 1.243 1.00 0.00 C ATOM 349 O LEU A 24 2.587 -4.279 2.316 1.00 0.00 O ATOM 350 CB LEU A 24 -0.047 -2.706 0.959 1.00 0.00 C ATOM 351 CG LEU A 24 -0.726 -3.608 1.990 1.00 0.00 C ATOM 352 CD1 LEU A 24 -2.202 -3.264 2.111 1.00 0.00 C ATOM 353 CD2 LEU A 24 -0.546 -5.072 1.618 1.00 0.00 C ATOM 0 H LEU A 24 1.335 -1.494 -0.669 1.00 0.00 H new ATOM 0 HA LEU A 24 1.619 -1.966 2.094 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -0.534 -1.731 0.976 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -0.212 -3.127 -0.033 1.00 0.00 H new ATOM 0 HG LEU A 24 -0.255 -3.439 2.958 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -2.668 -3.916 2.849 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -2.309 -2.226 2.425 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -2.688 -3.403 1.145 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -1.036 -5.699 2.363 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -0.990 -5.256 0.640 1.00 0.00 H new ATOM 0 HD23 LEU A 24 0.517 -5.311 1.585 1.00 0.00 H new ATOM 365 N ARG A 25 2.286 -4.516 0.097 1.00 0.00 N ATOM 366 CA ARG A 25 2.950 -5.811 0.036 1.00 0.00 C ATOM 367 C ARG A 25 4.404 -5.674 0.474 1.00 0.00 C ATOM 368 O ARG A 25 4.892 -6.445 1.299 1.00 0.00 O ATOM 369 CB ARG A 25 2.875 -6.384 -1.382 1.00 0.00 C ATOM 370 CG ARG A 25 2.116 -7.699 -1.468 1.00 0.00 C ATOM 371 CD ARG A 25 2.940 -8.777 -2.153 1.00 0.00 C ATOM 372 NE ARG A 25 2.118 -9.641 -2.999 1.00 0.00 N ATOM 373 CZ ARG A 25 2.615 -10.482 -3.903 1.00 0.00 C ATOM 374 NH1 ARG A 25 3.927 -10.575 -4.082 1.00 0.00 N ATOM 375 NH2 ARG A 25 1.798 -11.232 -4.631 1.00 0.00 N ATOM 0 H ARG A 25 1.937 -4.177 -0.800 1.00 0.00 H new ATOM 0 HA ARG A 25 2.441 -6.497 0.713 1.00 0.00 H new ATOM 0 HB2 ARG A 25 2.396 -5.654 -2.035 1.00 0.00 H new ATOM 0 HB3 ARG A 25 3.887 -6.533 -1.759 1.00 0.00 H new ATOM 0 HG2 ARG A 25 1.845 -8.030 -0.465 1.00 0.00 H new ATOM 0 HG3 ARG A 25 1.186 -7.548 -2.016 1.00 0.00 H new ATOM 0 HD2 ARG A 25 3.717 -8.310 -2.759 1.00 0.00 H new ATOM 0 HD3 ARG A 25 3.444 -9.382 -1.399 1.00 0.00 H new ATOM 0 HE ARG A 25 1.105 -9.597 -2.890 1.00 0.00 H new ATOM 0 HH11 ARG A 25 4.560 -10.000 -3.525 1.00 0.00 H new ATOM 0 HH12 ARG A 25 4.302 -11.221 -4.776 1.00 0.00 H new ATOM 0 HH21 ARG A 25 0.789 -11.164 -4.498 1.00 0.00 H new ATOM 0 HH22 ARG A 25 2.179 -11.876 -5.324 1.00 0.00 H new ATOM 389 N ARG A 26 5.086 -4.674 -0.075 1.00 0.00 N ATOM 390 CA ARG A 26 6.479 -4.425 0.274 1.00 0.00 C ATOM 391 C ARG A 26 6.595 -4.057 1.749 1.00 0.00 C ATOM 392 O ARG A 26 7.592 -4.362 2.403 1.00 0.00 O ATOM 393 CB ARG A 26 7.052 -3.303 -0.594 1.00 0.00 C ATOM 394 CG ARG A 26 8.567 -3.200 -0.536 1.00 0.00 C ATOM 395 CD ARG A 26 9.098 -2.225 -1.574 1.00 0.00 C ATOM 396 NE ARG A 26 10.461 -2.551 -1.986 1.00 0.00 N ATOM 397 CZ ARG A 26 11.544 -2.235 -1.281 1.00 0.00 C ATOM 398 NH1 ARG A 26 11.430 -1.586 -0.129 1.00 0.00 N ATOM 399 NH2 ARG A 26 12.747 -2.570 -1.729 1.00 0.00 N ATOM 0 H ARG A 26 4.698 -4.026 -0.760 1.00 0.00 H new ATOM 0 HA ARG A 26 7.051 -5.335 0.092 1.00 0.00 H new ATOM 0 HB2 ARG A 26 6.747 -3.463 -1.628 1.00 0.00 H new ATOM 0 HB3 ARG A 26 6.620 -2.354 -0.278 1.00 0.00 H new ATOM 0 HG2 ARG A 26 8.873 -2.877 0.459 1.00 0.00 H new ATOM 0 HG3 ARG A 26 9.006 -4.184 -0.701 1.00 0.00 H new ATOM 0 HD2 ARG A 26 8.444 -2.233 -2.446 1.00 0.00 H new ATOM 0 HD3 ARG A 26 9.075 -1.214 -1.167 1.00 0.00 H new ATOM 0 HE ARG A 26 10.590 -3.050 -2.866 1.00 0.00 H new ATOM 0 HH11 ARG A 26 10.508 -1.326 0.221 1.00 0.00 H new ATOM 0 HH12 ARG A 26 12.265 -1.347 0.406 1.00 0.00 H new ATOM 0 HH21 ARG A 26 12.841 -3.069 -2.613 1.00 0.00 H new ATOM 0 HH22 ARG A 26 13.578 -2.328 -1.189 1.00 0.00 H new ATOM 413 N TYR A 27 5.558 -3.403 2.265 1.00 0.00 N ATOM 414 CA TYR A 27 5.519 -2.991 3.662 1.00 0.00 C ATOM 415 C TYR A 27 5.489 -4.209 4.579 1.00 0.00 C ATOM 416 O TYR A 27 6.348 -4.369 5.446 1.00 0.00 O ATOM 417 CB TYR A 27 4.291 -2.105 3.909 1.00 0.00 C ATOM 418 CG TYR A 27 3.933 -1.926 5.370 1.00 0.00 C ATOM 419 CD1 TYR A 27 4.777 -1.243 6.235 1.00 0.00 C ATOM 420 CD2 TYR A 27 2.750 -2.444 5.881 1.00 0.00 C ATOM 421 CE1 TYR A 27 4.453 -1.082 7.569 1.00 0.00 C ATOM 422 CE2 TYR A 27 2.419 -2.287 7.213 1.00 0.00 C ATOM 423 CZ TYR A 27 3.274 -1.606 8.053 1.00 0.00 C ATOM 424 OH TYR A 27 2.948 -1.447 9.381 1.00 0.00 O ATOM 0 H TYR A 27 4.728 -3.146 1.730 1.00 0.00 H new ATOM 0 HA TYR A 27 6.420 -2.419 3.885 1.00 0.00 H new ATOM 0 HB2 TYR A 27 4.471 -1.124 3.469 1.00 0.00 H new ATOM 0 HB3 TYR A 27 3.436 -2.536 3.388 1.00 0.00 H new ATOM 0 HD1 TYR A 27 5.702 -0.831 5.859 1.00 0.00 H new ATOM 0 HD2 TYR A 27 2.078 -2.978 5.226 1.00 0.00 H new ATOM 0 HE1 TYR A 27 5.121 -0.548 8.229 1.00 0.00 H new ATOM 0 HE2 TYR A 27 1.495 -2.696 7.594 1.00 0.00 H new ATOM 0 HH TYR A 27 2.084 -1.874 9.559 1.00 0.00 H new ATOM 434 N ILE A 28 4.493 -5.065 4.379 1.00 0.00 N ATOM 435 CA ILE A 28 4.345 -6.272 5.183 1.00 0.00 C ATOM 436 C ILE A 28 5.616 -7.117 5.139 1.00 0.00 C ATOM 437 O ILE A 28 6.055 -7.653 6.156 1.00 0.00 O ATOM 438 CB ILE A 28 3.132 -7.109 4.709 1.00 0.00 C ATOM 439 CG1 ILE A 28 2.428 -7.750 5.906 1.00 0.00 C ATOM 440 CG2 ILE A 28 3.544 -8.169 3.695 1.00 0.00 C ATOM 441 CD1 ILE A 28 1.121 -7.078 6.264 1.00 0.00 C ATOM 0 H ILE A 28 3.775 -4.945 3.665 1.00 0.00 H new ATOM 0 HA ILE A 28 4.170 -5.963 6.213 1.00 0.00 H new ATOM 0 HB ILE A 28 2.435 -6.435 4.212 1.00 0.00 H new ATOM 0 HG12 ILE A 28 2.240 -8.801 5.687 1.00 0.00 H new ATOM 0 HG13 ILE A 28 3.093 -7.718 6.769 1.00 0.00 H new ATOM 0 HG21 ILE A 28 2.667 -8.737 3.385 1.00 0.00 H new ATOM 0 HG22 ILE A 28 3.990 -7.687 2.825 1.00 0.00 H new ATOM 0 HG23 ILE A 28 4.271 -8.843 4.148 1.00 0.00 H new ATOM 0 HD11 ILE A 28 0.675 -7.583 7.121 1.00 0.00 H new ATOM 0 HD12 ILE A 28 1.306 -6.033 6.514 1.00 0.00 H new ATOM 0 HD13 ILE A 28 0.439 -7.133 5.415 1.00 0.00 H new ATOM 453 N ASN A 29 6.200 -7.226 3.951 1.00 0.00 N ATOM 454 CA ASN A 29 7.421 -8.001 3.766 1.00 0.00 C ATOM 455 C ASN A 29 8.590 -7.355 4.502 1.00 0.00 C ATOM 456 O ASN A 29 9.474 -8.044 5.011 1.00 0.00 O ATOM 457 CB ASN A 29 7.750 -8.130 2.278 1.00 0.00 C ATOM 458 CG ASN A 29 7.159 -9.383 1.663 1.00 0.00 C ATOM 459 OD1 ASN A 29 7.225 -10.465 2.246 1.00 0.00 O ATOM 460 ND2 ASN A 29 6.577 -9.243 0.478 1.00 0.00 N ATOM 0 H ASN A 29 5.847 -6.787 3.101 1.00 0.00 H new ATOM 0 HA ASN A 29 7.256 -8.995 4.181 1.00 0.00 H new ATOM 0 HB2 ASN A 29 7.373 -7.255 1.748 1.00 0.00 H new ATOM 0 HB3 ASN A 29 8.832 -8.140 2.147 1.00 0.00 H new ATOM 0 HD21 ASN A 29 6.162 -10.052 0.015 1.00 0.00 H new ATOM 0 HD22 ASN A 29 6.545 -8.327 0.031 1.00 0.00 H new ATOM 467 N MET A 30 8.587 -6.027 4.555 1.00 0.00 N ATOM 468 CA MET A 30 9.648 -5.287 5.230 1.00 0.00 C ATOM 469 C MET A 30 9.590 -5.507 6.738 1.00 0.00 C ATOM 470 O MET A 30 10.535 -6.021 7.336 1.00 0.00 O ATOM 471 CB MET A 30 9.537 -3.793 4.916 1.00 0.00 C ATOM 472 CG MET A 30 10.881 -3.112 4.714 1.00 0.00 C ATOM 473 SD MET A 30 10.719 -1.432 4.081 1.00 0.00 S ATOM 474 CE MET A 30 11.320 -0.484 5.477 1.00 0.00 C ATOM 0 H MET A 30 7.863 -5.441 4.139 1.00 0.00 H new ATOM 0 HA MET A 30 10.605 -5.658 4.863 1.00 0.00 H new ATOM 0 HB2 MET A 30 8.935 -3.663 4.017 1.00 0.00 H new ATOM 0 HB3 MET A 30 9.007 -3.298 5.729 1.00 0.00 H new ATOM 0 HG2 MET A 30 11.418 -3.089 5.662 1.00 0.00 H new ATOM 0 HG3 MET A 30 11.482 -3.701 4.021 1.00 0.00 H new ATOM 0 HE1 MET A 30 11.282 0.579 5.239 1.00 0.00 H new ATOM 0 HE2 MET A 30 10.696 -0.683 6.348 1.00 0.00 H new ATOM 0 HE3 MET A 30 12.349 -0.770 5.695 1.00 0.00 H new ATOM 484 N LEU A 31 8.475 -5.115 7.347 1.00 0.00 N ATOM 485 CA LEU A 31 8.296 -5.270 8.785 1.00 0.00 C ATOM 486 C LEU A 31 8.382 -6.739 9.189 1.00 0.00 C ATOM 487 O LEU A 31 7.736 -7.574 8.522 1.00 0.00 O ATOM 488 CB LEU A 31 6.954 -4.685 9.221 1.00 0.00 C ATOM 489 CG LEU A 31 5.738 -5.444 8.700 1.00 0.00 C ATOM 490 CD1 LEU A 31 5.137 -6.312 9.796 1.00 0.00 C ATOM 491 CD2 LEU A 31 4.698 -4.481 8.146 1.00 0.00 C ATOM 492 OXT LEU A 31 9.094 -7.041 10.169 1.00 0.00 O ATOM 0 H LEU A 31 7.683 -4.688 6.867 1.00 0.00 H new ATOM 0 HA LEU A 31 9.098 -4.727 9.286 1.00 0.00 H new ATOM 0 HB2 LEU A 31 6.916 -4.666 10.310 1.00 0.00 H new ATOM 0 HB3 LEU A 31 6.895 -3.651 8.882 1.00 0.00 H new ATOM 0 HG LEU A 31 6.065 -6.095 7.889 1.00 0.00 H new ATOM 0 HD11 LEU A 31 4.271 -6.845 9.404 1.00 0.00 H new ATOM 0 HD12 LEU A 31 5.881 -7.031 10.140 1.00 0.00 H new ATOM 0 HD13 LEU A 31 4.828 -5.682 10.631 1.00 0.00 H new ATOM 0 HD21 LEU A 31 3.839 -5.044 7.780 1.00 0.00 H new ATOM 0 HD22 LEU A 31 4.376 -3.800 8.934 1.00 0.00 H new ATOM 0 HD23 LEU A 31 5.132 -3.908 7.327 1.00 0.00 H new