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 150:sc= 0.127 USER MOD Set 1.2: A 11 ASN : amide:sc= -0.0182 X(o=0.11,f=0.15!) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0.104 USER MOD Single : A 16 GLN : amide:sc= -0.0533 K(o=-0.053,f=-0.65) USER MOD Single : A 17 MET CE :methyl -151:sc= -0.568 (180deg=-1.91!) USER MOD Single : A 18 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 19 GLN : amide:sc= 0 X(o=0,f=-0.096) USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 22 HIS : no HD1:sc= -0.526 X(o=-0.53,f=-0.062) USER MOD Single : A 23 GLN : amide:sc= 0 K(o=0,f=-0.64) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 ASN : amide:sc= -0.741 K(o=-0.74,f=-4.7!) USER MOD Single : A 30 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 90 N TYR A 7 -4.279 3.080 2.968 1.00 0.00 N ATOM 91 CA TYR A 7 -5.179 2.996 1.821 1.00 0.00 C ATOM 92 C TYR A 7 -5.342 4.361 1.152 1.00 0.00 C ATOM 93 O TYR A 7 -5.369 5.391 1.825 1.00 0.00 O ATOM 94 CB TYR A 7 -6.542 2.458 2.261 1.00 0.00 C ATOM 95 CG TYR A 7 -7.438 2.056 1.112 1.00 0.00 C ATOM 96 CD1 TYR A 7 -7.209 0.882 0.406 1.00 0.00 C ATOM 97 CD2 TYR A 7 -8.511 2.851 0.732 1.00 0.00 C ATOM 98 CE1 TYR A 7 -8.023 0.511 -0.647 1.00 0.00 C ATOM 99 CE2 TYR A 7 -9.331 2.488 -0.319 1.00 0.00 C ATOM 100 CZ TYR A 7 -9.083 1.318 -1.006 1.00 0.00 C ATOM 101 OH TYR A 7 -9.897 0.953 -2.054 1.00 0.00 O ATOM 0 HA TYR A 7 -4.743 2.311 1.094 1.00 0.00 H new ATOM 0 HB2 TYR A 7 -6.390 1.596 2.910 1.00 0.00 H new ATOM 0 HB3 TYR A 7 -7.048 3.219 2.855 1.00 0.00 H new ATOM 0 HD1 TYR A 7 -6.380 0.248 0.685 1.00 0.00 H new ATOM 0 HD2 TYR A 7 -8.708 3.768 1.267 1.00 0.00 H new ATOM 0 HE1 TYR A 7 -7.831 -0.405 -1.186 1.00 0.00 H new ATOM 0 HE2 TYR A 7 -10.162 3.117 -0.601 1.00 0.00 H new ATOM 0 HH TYR A 7 -10.802 1.297 -1.901 1.00 0.00 H new ATOM 111 N PRO A 8 -5.445 4.387 -0.189 1.00 0.00 N ATOM 112 CA PRO A 8 -5.595 5.621 -0.948 1.00 0.00 C ATOM 113 C PRO A 8 -7.057 5.998 -1.164 1.00 0.00 C ATOM 114 O PRO A 8 -7.761 5.362 -1.948 1.00 0.00 O ATOM 115 CB PRO A 8 -4.929 5.264 -2.273 1.00 0.00 C ATOM 116 CG PRO A 8 -5.203 3.806 -2.457 1.00 0.00 C ATOM 117 CD PRO A 8 -5.416 3.214 -1.080 1.00 0.00 C ATOM 0 HA PRO A 8 -5.162 6.484 -0.442 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -5.341 5.851 -3.094 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -3.858 5.465 -2.244 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -6.084 3.656 -3.081 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -4.369 3.318 -2.961 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -6.347 2.650 -1.028 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -4.612 2.528 -0.811 1.00 0.00 H new ATOM 125 N GLY A 9 -7.509 7.035 -0.466 1.00 0.00 N ATOM 126 CA GLY A 9 -8.885 7.475 -0.602 1.00 0.00 C ATOM 127 C GLY A 9 -9.879 6.391 -0.251 1.00 0.00 C ATOM 128 O GLY A 9 -9.528 5.213 -0.200 1.00 0.00 O ATOM 0 H GLY A 9 -6.948 7.578 0.190 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -9.052 8.338 0.042 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -9.058 7.804 -1.627 1.00 0.00 H new ATOM 132 N ASP A 10 -11.131 6.783 -0.026 1.00 0.00 N ATOM 133 CA ASP A 10 -12.180 5.824 0.299 1.00 0.00 C ATOM 134 C ASP A 10 -12.184 4.690 -0.719 1.00 0.00 C ATOM 135 O ASP A 10 -12.567 3.561 -0.413 1.00 0.00 O ATOM 136 CB ASP A 10 -13.546 6.513 0.322 1.00 0.00 C ATOM 137 CG ASP A 10 -13.572 7.715 1.245 1.00 0.00 C ATOM 138 OD1 ASP A 10 -12.847 7.698 2.262 1.00 0.00 O ATOM 139 OD2 ASP A 10 -14.317 8.674 0.951 1.00 0.00 O ATOM 0 H ASP A 10 -11.441 7.754 -0.063 1.00 0.00 H new ATOM 0 HA ASP A 10 -11.981 5.413 1.289 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -13.808 6.828 -0.688 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -14.305 5.798 0.640 1.00 0.00 H new ATOM 144 N ASN A 11 -11.738 5.006 -1.933 1.00 0.00 N ATOM 145 CA ASN A 11 -11.668 4.026 -3.004 1.00 0.00 C ATOM 146 C ASN A 11 -11.060 4.642 -4.259 1.00 0.00 C ATOM 147 O ASN A 11 -11.761 5.244 -5.072 1.00 0.00 O ATOM 148 CB ASN A 11 -13.058 3.463 -3.310 1.00 0.00 C ATOM 149 CG ASN A 11 -13.001 2.058 -3.876 1.00 0.00 C ATOM 150 OD1 ASN A 11 -12.091 1.288 -3.568 1.00 0.00 O ATOM 151 ND2 ASN A 11 -13.977 1.716 -4.710 1.00 0.00 N ATOM 0 H ASN A 11 -11.419 5.939 -2.196 1.00 0.00 H new ATOM 0 HA ASN A 11 -11.027 3.209 -2.675 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -13.655 3.460 -2.398 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -13.564 4.117 -4.020 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -13.992 0.783 -5.123 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -14.712 2.386 -4.938 1.00 0.00 H new ATOM 158 N ALA A 12 -9.748 4.489 -4.405 1.00 0.00 N ATOM 159 CA ALA A 12 -9.035 5.031 -5.555 1.00 0.00 C ATOM 160 C ALA A 12 -9.178 4.123 -6.772 1.00 0.00 C ATOM 161 O ALA A 12 -9.535 2.952 -6.647 1.00 0.00 O ATOM 162 CB ALA A 12 -7.566 5.230 -5.214 1.00 0.00 C ATOM 0 H ALA A 12 -9.156 3.993 -3.739 1.00 0.00 H new ATOM 0 HA ALA A 12 -9.477 5.996 -5.803 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -7.043 5.635 -6.080 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -7.477 5.925 -4.379 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -7.124 4.273 -4.938 1.00 0.00 H new ATOM 168 N THR A 13 -8.893 4.673 -7.949 1.00 0.00 N ATOM 169 CA THR A 13 -8.986 3.914 -9.191 1.00 0.00 C ATOM 170 C THR A 13 -8.060 2.701 -9.153 1.00 0.00 C ATOM 171 O THR A 13 -7.187 2.606 -8.290 1.00 0.00 O ATOM 172 CB THR A 13 -8.635 4.806 -10.384 1.00 0.00 C ATOM 173 OG1 THR A 13 -7.858 5.915 -9.970 1.00 0.00 O ATOM 174 CG2 THR A 13 -9.852 5.342 -11.107 1.00 0.00 C ATOM 0 H THR A 13 -8.596 5.641 -8.068 1.00 0.00 H new ATOM 0 HA THR A 13 -10.012 3.562 -9.301 1.00 0.00 H new ATOM 0 HB THR A 13 -8.077 4.167 -11.069 1.00 0.00 H new ATOM 0 HG1 THR A 13 -7.643 6.472 -10.747 1.00 0.00 H new ATOM 0 HG21 THR A 13 -9.534 5.966 -11.942 1.00 0.00 H new ATOM 0 HG22 THR A 13 -10.448 4.510 -11.483 1.00 0.00 H new ATOM 0 HG23 THR A 13 -10.452 5.936 -10.418 1.00 0.00 H new ATOM 182 N PRO A 14 -8.235 1.753 -10.092 1.00 0.00 N ATOM 183 CA PRO A 14 -7.411 0.544 -10.163 1.00 0.00 C ATOM 184 C PRO A 14 -5.920 0.849 -10.055 1.00 0.00 C ATOM 185 O PRO A 14 -5.190 0.182 -9.321 1.00 0.00 O ATOM 186 CB PRO A 14 -7.741 -0.050 -11.544 1.00 0.00 C ATOM 187 CG PRO A 14 -8.588 0.968 -12.238 1.00 0.00 C ATOM 188 CD PRO A 14 -9.242 1.778 -11.158 1.00 0.00 C ATOM 0 HA PRO A 14 -7.624 -0.135 -9.337 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -6.831 -0.252 -12.110 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -8.271 -0.997 -11.445 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -7.982 1.601 -12.886 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -9.335 0.487 -12.870 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -9.460 2.794 -11.488 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -10.186 1.338 -10.836 1.00 0.00 H new ATOM 196 N GLU A 15 -5.475 1.860 -10.792 1.00 0.00 N ATOM 197 CA GLU A 15 -4.070 2.256 -10.785 1.00 0.00 C ATOM 198 C GLU A 15 -3.609 2.637 -9.381 1.00 0.00 C ATOM 199 O GLU A 15 -2.677 2.041 -8.841 1.00 0.00 O ATOM 200 CB GLU A 15 -3.849 3.428 -11.743 1.00 0.00 C ATOM 201 CG GLU A 15 -2.404 3.894 -11.813 1.00 0.00 C ATOM 202 CD GLU A 15 -2.275 5.404 -11.781 1.00 0.00 C ATOM 203 OE1 GLU A 15 -2.558 6.047 -12.814 1.00 0.00 O ATOM 204 OE2 GLU A 15 -1.892 5.945 -10.722 1.00 0.00 O ATOM 0 H GLU A 15 -6.067 2.422 -11.403 1.00 0.00 H new ATOM 0 HA GLU A 15 -3.479 1.402 -11.116 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -4.177 3.137 -12.741 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -4.477 4.263 -11.432 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -1.848 3.468 -10.978 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -1.948 3.514 -12.727 1.00 0.00 H new ATOM 211 N GLN A 16 -4.262 3.638 -8.798 1.00 0.00 N ATOM 212 CA GLN A 16 -3.913 4.105 -7.459 1.00 0.00 C ATOM 213 C GLN A 16 -3.916 2.959 -6.450 1.00 0.00 C ATOM 214 O GLN A 16 -2.936 2.748 -5.734 1.00 0.00 O ATOM 215 CB GLN A 16 -4.881 5.203 -7.010 1.00 0.00 C ATOM 216 CG GLN A 16 -4.265 6.593 -7.012 1.00 0.00 C ATOM 217 CD GLN A 16 -5.281 7.681 -7.297 1.00 0.00 C ATOM 218 OE1 GLN A 16 -6.174 7.940 -6.490 1.00 0.00 O ATOM 219 NE2 GLN A 16 -5.149 8.325 -8.451 1.00 0.00 N ATOM 0 H GLN A 16 -5.036 4.142 -9.231 1.00 0.00 H new ATOM 0 HA GLN A 16 -2.903 4.513 -7.502 1.00 0.00 H new ATOM 0 HB2 GLN A 16 -5.752 5.199 -7.666 1.00 0.00 H new ATOM 0 HB3 GLN A 16 -5.237 4.974 -6.006 1.00 0.00 H new ATOM 0 HG2 GLN A 16 -3.799 6.781 -6.045 1.00 0.00 H new ATOM 0 HG3 GLN A 16 -3.474 6.635 -7.761 1.00 0.00 H new ATOM 0 HE21 GLN A 16 -4.394 8.077 -9.090 1.00 0.00 H new ATOM 0 HE22 GLN A 16 -5.803 9.068 -8.698 1.00 0.00 H new ATOM 228 N MET A 17 -5.022 2.221 -6.393 1.00 0.00 N ATOM 229 CA MET A 17 -5.143 1.101 -5.466 1.00 0.00 C ATOM 230 C MET A 17 -3.989 0.120 -5.640 1.00 0.00 C ATOM 231 O MET A 17 -3.506 -0.464 -4.670 1.00 0.00 O ATOM 232 CB MET A 17 -6.477 0.378 -5.666 1.00 0.00 C ATOM 233 CG MET A 17 -6.618 -0.285 -7.026 1.00 0.00 C ATOM 234 SD MET A 17 -7.889 -1.563 -7.044 1.00 0.00 S ATOM 235 CE MET A 17 -7.329 -2.613 -5.706 1.00 0.00 C ATOM 0 H MET A 17 -5.844 2.378 -6.976 1.00 0.00 H new ATOM 0 HA MET A 17 -5.106 1.502 -4.453 1.00 0.00 H new ATOM 0 HB2 MET A 17 -6.589 -0.379 -4.890 1.00 0.00 H new ATOM 0 HB3 MET A 17 -7.290 1.092 -5.534 1.00 0.00 H new ATOM 0 HG2 MET A 17 -6.858 0.472 -7.772 1.00 0.00 H new ATOM 0 HG3 MET A 17 -5.662 -0.724 -7.313 1.00 0.00 H new ATOM 0 HE1 MET A 17 -7.642 -3.640 -5.894 1.00 0.00 H new ATOM 0 HE2 MET A 17 -6.242 -2.571 -5.641 1.00 0.00 H new ATOM 0 HE3 MET A 17 -7.762 -2.268 -4.767 1.00 0.00 H new ATOM 245 N HIS A 18 -3.550 -0.054 -6.882 1.00 0.00 N ATOM 246 CA HIS A 18 -2.450 -0.962 -7.179 1.00 0.00 C ATOM 247 C HIS A 18 -1.141 -0.421 -6.614 1.00 0.00 C ATOM 248 O HIS A 18 -0.308 -1.177 -6.116 1.00 0.00 O ATOM 249 CB HIS A 18 -2.330 -1.172 -8.689 1.00 0.00 C ATOM 250 CG HIS A 18 -2.359 -2.614 -9.095 1.00 0.00 C ATOM 251 ND1 HIS A 18 -1.222 -3.385 -9.221 1.00 0.00 N ATOM 252 CD2 HIS A 18 -3.399 -3.427 -9.401 1.00 0.00 C ATOM 253 CE1 HIS A 18 -1.561 -4.608 -9.588 1.00 0.00 C ATOM 254 NE2 HIS A 18 -2.875 -4.660 -9.703 1.00 0.00 N ATOM 0 H HIS A 18 -3.938 0.421 -7.697 1.00 0.00 H new ATOM 0 HA HIS A 18 -2.658 -1.922 -6.707 1.00 0.00 H new ATOM 0 HB2 HIS A 18 -3.144 -0.646 -9.187 1.00 0.00 H new ATOM 0 HB3 HIS A 18 -1.400 -0.723 -9.038 1.00 0.00 H new ATOM 0 HD2 HIS A 18 -4.444 -3.156 -9.406 1.00 0.00 H new ATOM 0 HE1 HIS A 18 -0.879 -5.426 -9.764 1.00 0.00 H new ATOM 0 HE2 HIS A 18 -3.414 -5.483 -9.973 1.00 0.00 H new ATOM 263 N GLN A 19 -0.972 0.896 -6.687 1.00 0.00 N ATOM 264 CA GLN A 19 0.231 1.539 -6.174 1.00 0.00 C ATOM 265 C GLN A 19 0.357 1.308 -4.673 1.00 0.00 C ATOM 266 O GLN A 19 1.402 0.878 -4.185 1.00 0.00 O ATOM 267 CB GLN A 19 0.205 3.038 -6.476 1.00 0.00 C ATOM 268 CG GLN A 19 0.880 3.405 -7.789 1.00 0.00 C ATOM 269 CD GLN A 19 1.843 4.567 -7.647 1.00 0.00 C ATOM 270 OE1 GLN A 19 1.538 5.566 -6.997 1.00 0.00 O ATOM 271 NE2 GLN A 19 3.016 4.441 -8.257 1.00 0.00 N ATOM 0 H GLN A 19 -1.652 1.537 -7.096 1.00 0.00 H new ATOM 0 HA GLN A 19 1.096 1.098 -6.670 1.00 0.00 H new ATOM 0 HB2 GLN A 19 -0.831 3.377 -6.502 1.00 0.00 H new ATOM 0 HB3 GLN A 19 0.695 3.573 -5.663 1.00 0.00 H new ATOM 0 HG2 GLN A 19 1.418 2.537 -8.171 1.00 0.00 H new ATOM 0 HG3 GLN A 19 0.118 3.658 -8.526 1.00 0.00 H new ATOM 0 HE21 GLN A 19 3.228 3.595 -8.786 1.00 0.00 H new ATOM 0 HE22 GLN A 19 3.705 5.190 -8.197 1.00 0.00 H new ATOM 280 N TYR A 20 -0.720 1.590 -3.945 1.00 0.00 N ATOM 281 CA TYR A 20 -0.734 1.405 -2.499 1.00 0.00 C ATOM 282 C TYR A 20 -0.612 -0.076 -2.149 1.00 0.00 C ATOM 283 O TYR A 20 0.319 -0.486 -1.455 1.00 0.00 O ATOM 284 CB TYR A 20 -2.021 1.990 -1.904 1.00 0.00 C ATOM 285 CG TYR A 20 -2.448 1.352 -0.598 1.00 0.00 C ATOM 286 CD1 TYR A 20 -1.774 1.625 0.585 1.00 0.00 C ATOM 287 CD2 TYR A 20 -3.524 0.476 -0.553 1.00 0.00 C ATOM 288 CE1 TYR A 20 -2.162 1.043 1.777 1.00 0.00 C ATOM 289 CE2 TYR A 20 -3.918 -0.108 0.635 1.00 0.00 C ATOM 290 CZ TYR A 20 -3.235 0.179 1.796 1.00 0.00 C ATOM 291 OH TYR A 20 -3.624 -0.403 2.981 1.00 0.00 O ATOM 0 H TYR A 20 -1.593 1.947 -4.333 1.00 0.00 H new ATOM 0 HA TYR A 20 0.120 1.931 -2.072 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -1.881 3.059 -1.744 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -2.827 1.879 -2.630 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -0.933 2.303 0.573 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -4.062 0.248 -1.461 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -1.627 1.264 2.689 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -4.758 -0.787 0.653 1.00 0.00 H new ATOM 0 HH TYR A 20 -4.397 -0.984 2.822 1.00 0.00 H new ATOM 301 N ALA A 21 -1.560 -0.874 -2.634 1.00 0.00 N ATOM 302 CA ALA A 21 -1.563 -2.310 -2.374 1.00 0.00 C ATOM 303 C ALA A 21 -0.189 -2.918 -2.641 1.00 0.00 C ATOM 304 O ALA A 21 0.257 -3.812 -1.920 1.00 0.00 O ATOM 305 CB ALA A 21 -2.625 -2.995 -3.221 1.00 0.00 C ATOM 0 H ALA A 21 -2.337 -0.549 -3.210 1.00 0.00 H new ATOM 0 HA ALA A 21 -1.799 -2.467 -1.322 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -2.617 -4.066 -3.018 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -3.605 -2.586 -2.976 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -2.414 -2.824 -4.277 1.00 0.00 H new ATOM 311 N HIS A 22 0.483 -2.417 -3.672 1.00 0.00 N ATOM 312 CA HIS A 22 1.810 -2.900 -4.025 1.00 0.00 C ATOM 313 C HIS A 22 2.810 -2.531 -2.932 1.00 0.00 C ATOM 314 O HIS A 22 3.551 -3.383 -2.439 1.00 0.00 O ATOM 315 CB HIS A 22 2.244 -2.313 -5.372 1.00 0.00 C ATOM 316 CG HIS A 22 3.697 -2.506 -5.680 1.00 0.00 C ATOM 317 ND1 HIS A 22 4.166 -3.486 -6.530 1.00 0.00 N ATOM 318 CD2 HIS A 22 4.787 -1.836 -5.242 1.00 0.00 C ATOM 319 CE1 HIS A 22 5.483 -3.410 -6.600 1.00 0.00 C ATOM 320 NE2 HIS A 22 5.884 -2.416 -5.829 1.00 0.00 N ATOM 0 H HIS A 22 0.129 -1.676 -4.277 1.00 0.00 H new ATOM 0 HA HIS A 22 1.780 -3.986 -4.115 1.00 0.00 H new ATOM 0 HB2 HIS A 22 1.651 -2.770 -6.164 1.00 0.00 H new ATOM 0 HB3 HIS A 22 2.020 -1.246 -5.381 1.00 0.00 H new ATOM 0 HD2 HIS A 22 4.793 -1.000 -4.558 1.00 0.00 H new ATOM 0 HE1 HIS A 22 6.123 -4.052 -7.188 1.00 0.00 H new ATOM 0 HE2 HIS A 22 6.852 -2.126 -5.692 1.00 0.00 H new ATOM 329 N GLN A 23 2.813 -1.258 -2.548 1.00 0.00 N ATOM 330 CA GLN A 23 3.710 -0.778 -1.504 1.00 0.00 C ATOM 331 C GLN A 23 3.435 -1.509 -0.195 1.00 0.00 C ATOM 332 O GLN A 23 4.352 -1.788 0.578 1.00 0.00 O ATOM 333 CB GLN A 23 3.542 0.729 -1.307 1.00 0.00 C ATOM 334 CG GLN A 23 4.369 1.565 -2.270 1.00 0.00 C ATOM 335 CD GLN A 23 4.262 3.051 -1.993 1.00 0.00 C ATOM 336 OE1 GLN A 23 3.288 3.516 -1.401 1.00 0.00 O ATOM 337 NE2 GLN A 23 5.266 3.807 -2.422 1.00 0.00 N ATOM 0 H GLN A 23 2.205 -0.541 -2.944 1.00 0.00 H new ATOM 0 HA GLN A 23 4.736 -0.978 -1.812 1.00 0.00 H new ATOM 0 HB2 GLN A 23 2.490 0.987 -1.426 1.00 0.00 H new ATOM 0 HB3 GLN A 23 3.820 0.986 -0.285 1.00 0.00 H new ATOM 0 HG2 GLN A 23 5.414 1.261 -2.204 1.00 0.00 H new ATOM 0 HG3 GLN A 23 4.043 1.365 -3.291 1.00 0.00 H new ATOM 0 HE21 GLN A 23 6.054 3.380 -2.909 1.00 0.00 H new ATOM 0 HE22 GLN A 23 5.249 4.815 -2.265 1.00 0.00 H new ATOM 346 N LEU A 24 2.165 -1.824 0.040 1.00 0.00 N ATOM 347 CA LEU A 24 1.764 -2.533 1.248 1.00 0.00 C ATOM 348 C LEU A 24 2.435 -3.898 1.313 1.00 0.00 C ATOM 349 O LEU A 24 3.095 -4.232 2.297 1.00 0.00 O ATOM 350 CB LEU A 24 0.250 -2.694 1.292 1.00 0.00 C ATOM 351 CG LEU A 24 -0.354 -2.639 2.694 1.00 0.00 C ATOM 352 CD1 LEU A 24 0.031 -3.875 3.492 1.00 0.00 C ATOM 353 CD2 LEU A 24 0.085 -1.375 3.418 1.00 0.00 C ATOM 0 H LEU A 24 1.396 -1.599 -0.591 1.00 0.00 H new ATOM 0 HA LEU A 24 2.080 -1.946 2.110 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -0.203 -1.911 0.684 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -0.015 -3.647 0.834 1.00 0.00 H new ATOM 0 HG LEU A 24 -1.440 -2.618 2.598 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -0.409 -3.817 4.488 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -0.338 -4.766 2.984 1.00 0.00 H new ATOM 0 HD13 LEU A 24 1.116 -3.929 3.577 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -0.356 -1.355 4.415 1.00 0.00 H new ATOM 0 HD22 LEU A 24 1.172 -1.362 3.502 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -0.246 -0.501 2.857 1.00 0.00 H new ATOM 365 N ARG A 25 2.266 -4.684 0.253 1.00 0.00 N ATOM 366 CA ARG A 25 2.862 -6.014 0.186 1.00 0.00 C ATOM 367 C ARG A 25 4.368 -5.938 0.423 1.00 0.00 C ATOM 368 O ARG A 25 4.922 -6.701 1.215 1.00 0.00 O ATOM 369 CB ARG A 25 2.576 -6.659 -1.172 1.00 0.00 C ATOM 370 CG ARG A 25 1.405 -7.629 -1.151 1.00 0.00 C ATOM 371 CD ARG A 25 0.161 -7.026 -1.786 1.00 0.00 C ATOM 372 NE ARG A 25 -0.313 -7.816 -2.921 1.00 0.00 N ATOM 373 CZ ARG A 25 0.229 -7.768 -4.136 1.00 0.00 C ATOM 374 NH1 ARG A 25 1.260 -6.969 -4.380 1.00 0.00 N ATOM 375 NH2 ARG A 25 -0.263 -8.521 -5.110 1.00 0.00 N ATOM 0 H ARG A 25 1.722 -4.423 -0.570 1.00 0.00 H new ATOM 0 HA ARG A 25 2.416 -6.629 0.968 1.00 0.00 H new ATOM 0 HB2 ARG A 25 2.374 -5.875 -1.902 1.00 0.00 H new ATOM 0 HB3 ARG A 25 3.468 -7.187 -1.509 1.00 0.00 H new ATOM 0 HG2 ARG A 25 1.679 -8.541 -1.682 1.00 0.00 H new ATOM 0 HG3 ARG A 25 1.187 -7.913 -0.122 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -0.629 -6.955 -1.039 1.00 0.00 H new ATOM 0 HD3 ARG A 25 0.379 -6.011 -2.117 1.00 0.00 H new ATOM 0 HE ARG A 25 -1.106 -8.441 -2.773 1.00 0.00 H new ATOM 0 HH11 ARG A 25 1.642 -6.387 -3.634 1.00 0.00 H new ATOM 0 HH12 ARG A 25 1.671 -6.937 -5.313 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -1.056 -9.136 -4.928 1.00 0.00 H new ATOM 0 HH22 ARG A 25 0.151 -8.485 -6.041 1.00 0.00 H new ATOM 389 N ARG A 26 5.023 -5.005 -0.261 1.00 0.00 N ATOM 390 CA ARG A 26 6.461 -4.823 -0.114 1.00 0.00 C ATOM 391 C ARG A 26 6.796 -4.368 1.302 1.00 0.00 C ATOM 392 O ARG A 26 7.852 -4.699 1.841 1.00 0.00 O ATOM 393 CB ARG A 26 6.976 -3.799 -1.128 1.00 0.00 C ATOM 394 CG ARG A 26 8.392 -4.074 -1.608 1.00 0.00 C ATOM 395 CD ARG A 26 8.583 -3.657 -3.058 1.00 0.00 C ATOM 396 NE ARG A 26 9.407 -2.457 -3.180 1.00 0.00 N ATOM 397 CZ ARG A 26 9.995 -2.073 -4.311 1.00 0.00 C ATOM 398 NH1 ARG A 26 9.850 -2.790 -5.419 1.00 0.00 N ATOM 399 NH2 ARG A 26 10.728 -0.969 -4.335 1.00 0.00 N ATOM 0 H ARG A 26 4.581 -4.365 -0.921 1.00 0.00 H new ATOM 0 HA ARG A 26 6.950 -5.779 -0.302 1.00 0.00 H new ATOM 0 HB2 ARG A 26 6.307 -3.784 -1.988 1.00 0.00 H new ATOM 0 HB3 ARG A 26 6.940 -2.806 -0.679 1.00 0.00 H new ATOM 0 HG2 ARG A 26 9.101 -3.537 -0.978 1.00 0.00 H new ATOM 0 HG3 ARG A 26 8.613 -5.136 -1.502 1.00 0.00 H new ATOM 0 HD2 ARG A 26 9.047 -4.473 -3.611 1.00 0.00 H new ATOM 0 HD3 ARG A 26 7.610 -3.476 -3.514 1.00 0.00 H new ATOM 0 HE ARG A 26 9.540 -1.879 -2.350 1.00 0.00 H new ATOM 0 HH11 ARG A 26 9.286 -3.640 -5.406 1.00 0.00 H new ATOM 0 HH12 ARG A 26 10.303 -2.491 -6.283 1.00 0.00 H new ATOM 0 HH21 ARG A 26 10.842 -0.414 -3.487 1.00 0.00 H new ATOM 0 HH22 ARG A 26 11.179 -0.675 -5.201 1.00 0.00 H new ATOM 413 N TYR A 27 5.881 -3.612 1.900 1.00 0.00 N ATOM 414 CA TYR A 27 6.063 -3.111 3.257 1.00 0.00 C ATOM 415 C TYR A 27 6.013 -4.258 4.261 1.00 0.00 C ATOM 416 O TYR A 27 6.965 -4.489 5.007 1.00 0.00 O ATOM 417 CB TYR A 27 4.979 -2.074 3.580 1.00 0.00 C ATOM 418 CG TYR A 27 4.740 -1.858 5.061 1.00 0.00 C ATOM 419 CD1 TYR A 27 5.744 -1.363 5.884 1.00 0.00 C ATOM 420 CD2 TYR A 27 3.509 -2.153 5.634 1.00 0.00 C ATOM 421 CE1 TYR A 27 5.527 -1.167 7.235 1.00 0.00 C ATOM 422 CE2 TYR A 27 3.284 -1.959 6.983 1.00 0.00 C ATOM 423 CZ TYR A 27 4.296 -1.466 7.779 1.00 0.00 C ATOM 424 OH TYR A 27 4.076 -1.272 9.123 1.00 0.00 O ATOM 0 H TYR A 27 5.003 -3.332 1.464 1.00 0.00 H new ATOM 0 HA TYR A 27 7.041 -2.636 3.327 1.00 0.00 H new ATOM 0 HB2 TYR A 27 5.257 -1.123 3.127 1.00 0.00 H new ATOM 0 HB3 TYR A 27 4.044 -2.387 3.115 1.00 0.00 H new ATOM 0 HD1 TYR A 27 6.710 -1.128 5.461 1.00 0.00 H new ATOM 0 HD2 TYR A 27 2.714 -2.541 5.014 1.00 0.00 H new ATOM 0 HE1 TYR A 27 6.318 -0.782 7.861 1.00 0.00 H new ATOM 0 HE2 TYR A 27 2.321 -2.192 7.412 1.00 0.00 H new ATOM 0 HH TYR A 27 3.157 -1.531 9.345 1.00 0.00 H new ATOM 434 N ILE A 28 4.893 -4.972 4.270 1.00 0.00 N ATOM 435 CA ILE A 28 4.705 -6.097 5.177 1.00 0.00 C ATOM 436 C ILE A 28 5.865 -7.085 5.076 1.00 0.00 C ATOM 437 O ILE A 28 6.357 -7.589 6.085 1.00 0.00 O ATOM 438 CB ILE A 28 3.364 -6.816 4.892 1.00 0.00 C ATOM 439 CG1 ILE A 28 2.729 -7.289 6.199 1.00 0.00 C ATOM 440 CG2 ILE A 28 3.546 -7.980 3.925 1.00 0.00 C ATOM 441 CD1 ILE A 28 1.579 -6.419 6.655 1.00 0.00 C ATOM 0 H ILE A 28 4.099 -4.790 3.656 1.00 0.00 H new ATOM 0 HA ILE A 28 4.679 -5.702 6.193 1.00 0.00 H new ATOM 0 HB ILE A 28 2.694 -6.100 4.416 1.00 0.00 H new ATOM 0 HG12 ILE A 28 2.374 -8.312 6.073 1.00 0.00 H new ATOM 0 HG13 ILE A 28 3.491 -7.310 6.978 1.00 0.00 H new ATOM 0 HG21 ILE A 28 2.584 -8.461 3.749 1.00 0.00 H new ATOM 0 HG22 ILE A 28 3.945 -7.610 2.981 1.00 0.00 H new ATOM 0 HG23 ILE A 28 4.240 -8.704 4.353 1.00 0.00 H new ATOM 0 HD11 ILE A 28 1.174 -6.811 7.588 1.00 0.00 H new ATOM 0 HD12 ILE A 28 1.934 -5.400 6.813 1.00 0.00 H new ATOM 0 HD13 ILE A 28 0.799 -6.418 5.893 1.00 0.00 H new ATOM 453 N ASN A 29 6.297 -7.351 3.848 1.00 0.00 N ATOM 454 CA ASN A 29 7.401 -8.272 3.607 1.00 0.00 C ATOM 455 C ASN A 29 8.727 -7.653 4.037 1.00 0.00 C ATOM 456 O ASN A 29 9.647 -8.357 4.452 1.00 0.00 O ATOM 457 CB ASN A 29 7.461 -8.654 2.127 1.00 0.00 C ATOM 458 CG ASN A 29 6.232 -9.417 1.676 1.00 0.00 C ATOM 459 OD1 ASN A 29 5.341 -9.708 2.473 1.00 0.00 O ATOM 460 ND2 ASN A 29 6.179 -9.746 0.390 1.00 0.00 N ATOM 0 H ASN A 29 5.899 -6.941 3.003 1.00 0.00 H new ATOM 0 HA ASN A 29 7.229 -9.170 4.200 1.00 0.00 H new ATOM 0 HB2 ASN A 29 7.565 -7.751 1.526 1.00 0.00 H new ATOM 0 HB3 ASN A 29 8.348 -9.261 1.947 1.00 0.00 H new ATOM 0 HD21 ASN A 29 5.376 -10.261 0.028 1.00 0.00 H new ATOM 0 HD22 ASN A 29 6.941 -9.484 -0.235 1.00 0.00 H new ATOM 467 N MET A 30 8.816 -6.331 3.933 1.00 0.00 N ATOM 468 CA MET A 30 10.028 -5.613 4.309 1.00 0.00 C ATOM 469 C MET A 30 10.264 -5.692 5.814 1.00 0.00 C ATOM 470 O MET A 30 11.309 -6.162 6.263 1.00 0.00 O ATOM 471 CB MET A 30 9.935 -4.150 3.871 1.00 0.00 C ATOM 472 CG MET A 30 11.173 -3.334 4.208 1.00 0.00 C ATOM 473 SD MET A 30 10.890 -2.155 5.543 1.00 0.00 S ATOM 474 CE MET A 30 12.323 -2.459 6.573 1.00 0.00 C ATOM 0 H MET A 30 8.062 -5.735 3.591 1.00 0.00 H new ATOM 0 HA MET A 30 10.871 -6.084 3.803 1.00 0.00 H new ATOM 0 HB2 MET A 30 9.767 -4.112 2.795 1.00 0.00 H new ATOM 0 HB3 MET A 30 9.068 -3.692 4.346 1.00 0.00 H new ATOM 0 HG2 MET A 30 11.981 -4.008 4.490 1.00 0.00 H new ATOM 0 HG3 MET A 30 11.502 -2.797 3.318 1.00 0.00 H new ATOM 0 HE1 MET A 30 12.292 -1.803 7.443 1.00 0.00 H new ATOM 0 HE2 MET A 30 12.321 -3.498 6.902 1.00 0.00 H new ATOM 0 HE3 MET A 30 13.230 -2.261 6.002 1.00 0.00 H new ATOM 484 N LEU A 31 9.289 -5.226 6.588 1.00 0.00 N ATOM 485 CA LEU A 31 9.394 -5.242 8.043 1.00 0.00 C ATOM 486 C LEU A 31 9.646 -6.656 8.559 1.00 0.00 C ATOM 487 O LEU A 31 9.091 -7.607 7.970 1.00 0.00 O ATOM 488 CB LEU A 31 8.124 -4.676 8.676 1.00 0.00 C ATOM 489 CG LEU A 31 6.823 -5.233 8.101 1.00 0.00 C ATOM 490 CD1 LEU A 31 6.215 -6.259 9.045 1.00 0.00 C ATOM 491 CD2 LEU A 31 5.835 -4.110 7.822 1.00 0.00 C ATOM 492 OXT LEU A 31 10.398 -6.799 9.546 1.00 0.00 O ATOM 0 H LEU A 31 8.418 -4.833 6.232 1.00 0.00 H new ATOM 0 HA LEU A 31 10.241 -4.616 8.324 1.00 0.00 H new ATOM 0 HB2 LEU A 31 8.147 -4.877 9.747 1.00 0.00 H new ATOM 0 HB3 LEU A 31 8.125 -3.593 8.554 1.00 0.00 H new ATOM 0 HG LEU A 31 7.052 -5.729 7.158 1.00 0.00 H new ATOM 0 HD11 LEU A 31 5.289 -6.643 8.617 1.00 0.00 H new ATOM 0 HD12 LEU A 31 6.916 -7.081 9.190 1.00 0.00 H new ATOM 0 HD13 LEU A 31 6.003 -5.789 10.005 1.00 0.00 H new ATOM 0 HD21 LEU A 31 4.915 -4.528 7.413 1.00 0.00 H new ATOM 0 HD22 LEU A 31 5.613 -3.582 8.749 1.00 0.00 H new ATOM 0 HD23 LEU A 31 6.268 -3.414 7.103 1.00 0.00 H new