USER MOD reduce.3.24.130724 H: found=0, std=0, add=225, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 225 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 Single : A 8 LYS NZ :NH3+ -163:sc= -0.968 (180deg=-1.36!) USER MOD Single : A 12 ASN : amide:sc= -1.1 K(o=-1.1,f=-2!) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 19 THR OG1 : rot 82:sc= 0.438 USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 36 THR OG1 : rot 72:sc= 0.109 USER MOD ----------------------------------------------------------------- ATOM 59 N PRO A 6 4.561 0.534 12.657 1.00 0.00 N ATOM 60 CA PRO A 6 3.620 -0.334 11.940 1.00 0.00 C ATOM 61 C PRO A 6 3.674 -1.747 12.509 1.00 0.00 C ATOM 62 O PRO A 6 2.773 -2.557 12.296 1.00 0.00 O ATOM 63 CB PRO A 6 4.120 -0.311 10.501 1.00 0.00 C ATOM 64 CG PRO A 6 5.568 0.030 10.608 1.00 0.00 C ATOM 65 CD PRO A 6 5.707 0.909 11.815 1.00 0.00 C ATOM 0 HA PRO A 6 2.585 -0.004 12.025 1.00 0.00 H new ATOM 0 HB2 PRO A 6 3.975 -1.277 10.016 1.00 0.00 H new ATOM 0 HB3 PRO A 6 3.582 0.428 9.907 1.00 0.00 H new ATOM 0 HG2 PRO A 6 6.173 -0.871 10.712 1.00 0.00 H new ATOM 0 HG3 PRO A 6 5.913 0.544 9.711 1.00 0.00 H new ATOM 0 HD2 PRO A 6 6.653 0.737 12.328 1.00 0.00 H new ATOM 0 HD3 PRO A 6 5.677 1.965 11.546 1.00 0.00 H new ATOM 73 N ALA A 7 4.754 -2.026 13.242 1.00 0.00 N ATOM 74 CA ALA A 7 4.964 -3.324 13.862 1.00 0.00 C ATOM 75 C ALA A 7 3.914 -3.574 14.939 1.00 0.00 C ATOM 76 O ALA A 7 3.429 -4.693 15.095 1.00 0.00 O ATOM 77 CB ALA A 7 6.365 -3.374 14.473 1.00 0.00 C ATOM 0 H ALA A 7 5.503 -1.356 13.419 1.00 0.00 H new ATOM 0 HA ALA A 7 4.871 -4.101 13.104 1.00 0.00 H new ATOM 0 HB1 ALA A 7 6.524 -4.347 14.938 1.00 0.00 H new ATOM 0 HB2 ALA A 7 7.109 -3.220 13.691 1.00 0.00 H new ATOM 0 HB3 ALA A 7 6.462 -2.591 15.225 1.00 0.00 H new ATOM 83 N LYS A 8 3.571 -2.527 15.688 1.00 0.00 N ATOM 84 CA LYS A 8 2.580 -2.649 16.757 1.00 0.00 C ATOM 85 C LYS A 8 1.178 -2.280 16.264 1.00 0.00 C ATOM 86 O LYS A 8 0.185 -2.833 16.736 1.00 0.00 O ATOM 87 CB LYS A 8 2.979 -1.770 17.947 1.00 0.00 C ATOM 88 CG LYS A 8 2.711 -0.288 17.682 1.00 0.00 C ATOM 89 CD LYS A 8 1.338 0.127 18.219 1.00 0.00 C ATOM 90 CE LYS A 8 1.424 0.746 19.618 1.00 0.00 C ATOM 91 NZ LYS A 8 2.635 0.287 20.358 1.00 0.00 N ATOM 0 H LYS A 8 3.961 -1.591 15.576 1.00 0.00 H new ATOM 0 HA LYS A 8 2.554 -3.691 17.077 1.00 0.00 H new ATOM 0 HB2 LYS A 8 2.426 -2.085 18.832 1.00 0.00 H new ATOM 0 HB3 LYS A 8 4.037 -1.913 18.165 1.00 0.00 H new ATOM 0 HG2 LYS A 8 3.487 0.315 18.153 1.00 0.00 H new ATOM 0 HG3 LYS A 8 2.761 -0.092 16.611 1.00 0.00 H new ATOM 0 HD2 LYS A 8 0.884 0.843 17.534 1.00 0.00 H new ATOM 0 HD3 LYS A 8 0.684 -0.744 18.249 1.00 0.00 H new ATOM 0 HE2 LYS A 8 1.441 1.833 19.533 1.00 0.00 H new ATOM 0 HE3 LYS A 8 0.531 0.484 20.186 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 2.518 0.484 21.372 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 2.761 -0.736 20.217 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 3.472 0.792 20.002 1.00 0.00 H new ATOM 105 N ALA A 9 1.098 -1.338 15.327 1.00 0.00 N ATOM 106 CA ALA A 9 -0.188 -0.898 14.792 1.00 0.00 C ATOM 107 C ALA A 9 -0.568 -1.701 13.552 1.00 0.00 C ATOM 108 O ALA A 9 -1.429 -2.578 13.609 1.00 0.00 O ATOM 109 CB ALA A 9 -0.125 0.587 14.447 1.00 0.00 C ATOM 0 H ALA A 9 1.907 -0.866 14.923 1.00 0.00 H new ATOM 0 HA ALA A 9 -0.950 -1.063 15.554 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -1.087 0.909 14.048 1.00 0.00 H new ATOM 0 HB2 ALA A 9 0.106 1.160 15.345 1.00 0.00 H new ATOM 0 HB3 ALA A 9 0.651 0.754 13.700 1.00 0.00 H new ATOM 115 N ALA A 10 0.073 -1.388 12.428 1.00 0.00 N ATOM 116 CA ALA A 10 -0.201 -2.069 11.162 1.00 0.00 C ATOM 117 C ALA A 10 -0.305 -3.579 11.359 1.00 0.00 C ATOM 118 O ALA A 10 -1.173 -4.231 10.778 1.00 0.00 O ATOM 119 CB ALA A 10 0.902 -1.756 10.155 1.00 0.00 C ATOM 0 H ALA A 10 0.789 -0.664 12.367 1.00 0.00 H new ATOM 0 HA ALA A 10 -1.157 -1.707 10.783 1.00 0.00 H new ATOM 0 HB1 ALA A 10 0.692 -2.266 9.215 1.00 0.00 H new ATOM 0 HB2 ALA A 10 0.943 -0.680 9.983 1.00 0.00 H new ATOM 0 HB3 ALA A 10 1.860 -2.098 10.547 1.00 0.00 H new ATOM 125 N PHE A 11 0.583 -4.129 12.179 1.00 0.00 N ATOM 126 CA PHE A 11 0.590 -5.563 12.448 1.00 0.00 C ATOM 127 C PHE A 11 -0.793 -6.032 12.885 1.00 0.00 C ATOM 128 O PHE A 11 -1.227 -7.130 12.536 1.00 0.00 O ATOM 129 CB PHE A 11 1.611 -5.882 13.541 1.00 0.00 C ATOM 130 CG PHE A 11 1.765 -7.370 13.821 1.00 0.00 C ATOM 131 CD1 PHE A 11 1.240 -8.309 12.940 1.00 0.00 C ATOM 132 CD2 PHE A 11 2.431 -7.803 14.965 1.00 0.00 C ATOM 133 CE1 PHE A 11 1.381 -9.663 13.197 1.00 0.00 C ATOM 134 CE2 PHE A 11 2.569 -9.158 15.217 1.00 0.00 C ATOM 135 CZ PHE A 11 2.044 -10.086 14.336 1.00 0.00 C ATOM 0 H PHE A 11 1.307 -3.604 12.669 1.00 0.00 H new ATOM 0 HA PHE A 11 0.864 -6.086 11.532 1.00 0.00 H new ATOM 0 HB2 PHE A 11 2.579 -5.474 13.251 1.00 0.00 H new ATOM 0 HB3 PHE A 11 1.315 -5.377 14.461 1.00 0.00 H new ATOM 0 HD1 PHE A 11 0.720 -7.981 12.052 1.00 0.00 H new ATOM 0 HD2 PHE A 11 2.840 -7.081 15.656 1.00 0.00 H new ATOM 0 HE1 PHE A 11 0.974 -10.389 12.509 1.00 0.00 H new ATOM 0 HE2 PHE A 11 3.088 -9.491 16.104 1.00 0.00 H new ATOM 0 HZ PHE A 11 2.151 -11.142 14.537 1.00 0.00 H new ATOM 145 N ASN A 12 -1.477 -5.198 13.660 1.00 0.00 N ATOM 146 CA ASN A 12 -2.808 -5.526 14.160 1.00 0.00 C ATOM 147 C ASN A 12 -3.826 -5.579 13.027 1.00 0.00 C ATOM 148 O ASN A 12 -4.761 -6.379 13.064 1.00 0.00 O ATOM 149 CB ASN A 12 -3.243 -4.492 15.195 1.00 0.00 C ATOM 150 CG ASN A 12 -4.448 -5.002 15.974 1.00 0.00 C ATOM 151 OD1 ASN A 12 -5.322 -5.668 15.419 1.00 0.00 O ATOM 152 ND2 ASN A 12 -4.496 -4.690 17.263 1.00 0.00 N ATOM 0 H ASN A 12 -1.130 -4.286 13.957 1.00 0.00 H new ATOM 0 HA ASN A 12 -2.762 -6.511 14.623 1.00 0.00 H new ATOM 0 HB2 ASN A 12 -2.420 -4.283 15.879 1.00 0.00 H new ATOM 0 HB3 ASN A 12 -3.492 -3.553 14.700 1.00 0.00 H new ATOM 0 HD21 ASN A 12 -5.280 -5.005 17.835 1.00 0.00 H new ATOM 0 HD22 ASN A 12 -3.749 -4.136 17.682 1.00 0.00 H new ATOM 159 N SER A 13 -3.652 -4.723 12.024 1.00 0.00 N ATOM 160 CA SER A 13 -4.576 -4.681 10.892 1.00 0.00 C ATOM 161 C SER A 13 -4.168 -5.682 9.820 1.00 0.00 C ATOM 162 O SER A 13 -5.006 -6.409 9.291 1.00 0.00 O ATOM 163 CB SER A 13 -4.619 -3.284 10.295 1.00 0.00 C ATOM 164 OG SER A 13 -5.853 -3.072 9.624 1.00 0.00 O ATOM 0 H SER A 13 -2.885 -4.053 11.971 1.00 0.00 H new ATOM 0 HA SER A 13 -5.568 -4.946 11.259 1.00 0.00 H new ATOM 0 HB2 SER A 13 -4.493 -2.541 11.082 1.00 0.00 H new ATOM 0 HB3 SER A 13 -3.791 -3.153 9.598 1.00 0.00 H new ATOM 0 HG SER A 13 -5.869 -2.168 9.246 1.00 0.00 H new ATOM 170 N LEU A 14 -2.879 -5.717 9.497 1.00 0.00 N ATOM 171 CA LEU A 14 -2.380 -6.639 8.478 1.00 0.00 C ATOM 172 C LEU A 14 -2.861 -8.054 8.774 1.00 0.00 C ATOM 173 O LEU A 14 -3.005 -8.873 7.867 1.00 0.00 O ATOM 174 CB LEU A 14 -0.852 -6.596 8.421 1.00 0.00 C ATOM 175 CG LEU A 14 -0.318 -7.221 7.131 1.00 0.00 C ATOM 176 CD1 LEU A 14 -1.017 -6.644 5.898 1.00 0.00 C ATOM 177 CD2 LEU A 14 1.198 -7.040 7.015 1.00 0.00 C ATOM 0 H LEU A 14 -2.165 -5.124 9.921 1.00 0.00 H new ATOM 0 HA LEU A 14 -2.769 -6.332 7.507 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -0.514 -5.562 8.492 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -0.440 -7.126 9.280 1.00 0.00 H new ATOM 0 HG LEU A 14 -0.536 -8.288 7.176 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -0.613 -7.110 4.999 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -2.087 -6.842 5.960 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -0.849 -5.568 5.855 1.00 0.00 H new ATOM 0 HD21 LEU A 14 1.549 -7.494 6.088 1.00 0.00 H new ATOM 0 HD22 LEU A 14 1.438 -5.977 7.012 1.00 0.00 H new ATOM 0 HD23 LEU A 14 1.688 -7.520 7.862 1.00 0.00 H new ATOM 189 N GLN A 15 -3.130 -8.325 10.047 1.00 0.00 N ATOM 190 CA GLN A 15 -3.622 -9.632 10.462 1.00 0.00 C ATOM 191 C GLN A 15 -5.077 -9.775 10.044 1.00 0.00 C ATOM 192 O GLN A 15 -5.531 -10.854 9.678 1.00 0.00 O ATOM 193 CB GLN A 15 -3.494 -9.787 11.975 1.00 0.00 C ATOM 194 CG GLN A 15 -3.993 -11.155 12.435 1.00 0.00 C ATOM 195 CD GLN A 15 -4.772 -11.025 13.738 1.00 0.00 C ATOM 196 OE1 GLN A 15 -5.950 -11.373 13.804 1.00 0.00 O ATOM 197 NE2 GLN A 15 -4.113 -10.521 14.775 1.00 0.00 N ATOM 0 H GLN A 15 -3.015 -7.656 10.809 1.00 0.00 H new ATOM 0 HA GLN A 15 -3.028 -10.410 9.983 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -2.452 -9.659 12.269 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -4.064 -9.003 12.473 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -4.628 -11.595 11.666 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -3.148 -11.829 12.575 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -3.136 -10.246 14.674 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -4.584 -10.409 15.673 1.00 0.00 H new ATOM 206 N ALA A 16 -5.800 -8.663 10.093 1.00 0.00 N ATOM 207 CA ALA A 16 -7.208 -8.638 9.714 1.00 0.00 C ATOM 208 C ALA A 16 -7.396 -9.184 8.301 1.00 0.00 C ATOM 209 O ALA A 16 -8.495 -9.597 7.930 1.00 0.00 O ATOM 210 CB ALA A 16 -7.734 -7.206 9.789 1.00 0.00 C ATOM 0 H ALA A 16 -5.432 -7.761 10.394 1.00 0.00 H new ATOM 0 HA ALA A 16 -7.766 -9.269 10.406 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -8.786 -7.190 9.505 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -7.627 -6.832 10.807 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -7.165 -6.573 9.108 1.00 0.00 H new ATOM 216 N SER A 17 -6.325 -9.173 7.508 1.00 0.00 N ATOM 217 CA SER A 17 -6.387 -9.654 6.132 1.00 0.00 C ATOM 218 C SER A 17 -5.556 -10.922 5.947 1.00 0.00 C ATOM 219 O SER A 17 -6.071 -11.955 5.524 1.00 0.00 O ATOM 220 CB SER A 17 -5.880 -8.568 5.188 1.00 0.00 C ATOM 221 OG SER A 17 -6.967 -7.971 4.494 1.00 0.00 O ATOM 0 H SER A 17 -5.406 -8.836 7.796 1.00 0.00 H new ATOM 0 HA SER A 17 -7.425 -9.893 5.902 1.00 0.00 H new ATOM 0 HB2 SER A 17 -5.339 -7.809 5.753 1.00 0.00 H new ATOM 0 HB3 SER A 17 -5.176 -8.996 4.475 1.00 0.00 H new ATOM 0 HG SER A 17 -6.629 -7.275 3.893 1.00 0.00 H new ATOM 227 N ALA A 18 -4.264 -10.830 6.245 1.00 0.00 N ATOM 228 CA ALA A 18 -3.347 -11.961 6.090 1.00 0.00 C ATOM 229 C ALA A 18 -3.968 -13.270 6.577 1.00 0.00 C ATOM 230 O ALA A 18 -3.756 -14.322 5.973 1.00 0.00 O ATOM 231 CB ALA A 18 -2.051 -11.692 6.849 1.00 0.00 C ATOM 0 H ALA A 18 -3.824 -9.980 6.597 1.00 0.00 H new ATOM 0 HA ALA A 18 -3.136 -12.068 5.026 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -1.376 -12.539 6.728 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -1.579 -10.792 6.455 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -2.271 -11.553 7.907 1.00 0.00 H new ATOM 237 N THR A 19 -4.728 -13.211 7.669 1.00 0.00 N ATOM 238 CA THR A 19 -5.359 -14.410 8.221 1.00 0.00 C ATOM 239 C THR A 19 -6.076 -15.198 7.128 1.00 0.00 C ATOM 240 O THR A 19 -6.069 -16.429 7.134 1.00 0.00 O ATOM 241 CB THR A 19 -6.337 -14.036 9.327 1.00 0.00 C ATOM 242 OG1 THR A 19 -5.709 -13.169 10.255 1.00 0.00 O ATOM 243 CG2 THR A 19 -6.842 -15.282 10.048 1.00 0.00 C ATOM 0 H THR A 19 -4.921 -12.353 8.186 1.00 0.00 H new ATOM 0 HA THR A 19 -4.577 -15.041 8.643 1.00 0.00 H new ATOM 0 HB THR A 19 -7.188 -13.528 8.874 1.00 0.00 H new ATOM 0 HG1 THR A 19 -5.730 -12.252 9.911 1.00 0.00 H new ATOM 0 HG21 THR A 19 -7.539 -14.990 10.834 1.00 0.00 H new ATOM 0 HG22 THR A 19 -7.349 -15.934 9.336 1.00 0.00 H new ATOM 0 HG23 THR A 19 -5.999 -15.813 10.490 1.00 0.00 H new ATOM 251 N GLU A 20 -6.687 -14.485 6.187 1.00 0.00 N ATOM 252 CA GLU A 20 -7.399 -15.113 5.088 1.00 0.00 C ATOM 253 C GLU A 20 -6.463 -15.997 4.264 1.00 0.00 C ATOM 254 O GLU A 20 -6.920 -16.845 3.497 1.00 0.00 O ATOM 255 CB GLU A 20 -8.005 -14.026 4.205 1.00 0.00 C ATOM 256 CG GLU A 20 -9.427 -13.652 4.638 1.00 0.00 C ATOM 257 CD GLU A 20 -9.493 -13.425 6.144 1.00 0.00 C ATOM 258 OE1 GLU A 20 -9.736 -14.402 6.884 1.00 0.00 O ATOM 259 OE2 GLU A 20 -9.303 -12.271 6.581 1.00 0.00 O ATOM 0 H GLU A 20 -6.701 -13.465 6.167 1.00 0.00 H new ATOM 0 HA GLU A 20 -8.188 -15.747 5.492 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -7.372 -13.139 4.238 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -8.021 -14.368 3.170 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -9.746 -12.750 4.116 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -10.119 -14.445 4.355 1.00 0.00 H new ATOM 266 N TYR A 21 -5.154 -15.799 4.416 1.00 0.00 N ATOM 267 CA TYR A 21 -4.170 -16.582 3.675 1.00 0.00 C ATOM 268 C TYR A 21 -3.590 -17.690 4.549 1.00 0.00 C ATOM 269 O TYR A 21 -3.278 -18.776 4.059 1.00 0.00 O ATOM 270 CB TYR A 21 -3.051 -15.674 3.176 1.00 0.00 C ATOM 271 CG TYR A 21 -3.365 -15.039 1.843 1.00 0.00 C ATOM 272 CD1 TYR A 21 -3.027 -15.690 0.668 1.00 0.00 C ATOM 273 CD2 TYR A 21 -3.992 -13.806 1.792 1.00 0.00 C ATOM 274 CE1 TYR A 21 -3.316 -15.106 -0.555 1.00 0.00 C ATOM 275 CE2 TYR A 21 -4.281 -13.225 0.568 1.00 0.00 C ATOM 276 CZ TYR A 21 -3.941 -13.877 -0.599 1.00 0.00 C ATOM 277 OH TYR A 21 -4.228 -13.300 -1.815 1.00 0.00 O ATOM 0 H TYR A 21 -4.752 -15.104 5.045 1.00 0.00 H new ATOM 0 HA TYR A 21 -4.668 -17.042 2.821 1.00 0.00 H new ATOM 0 HB2 TYR A 21 -2.868 -14.891 3.912 1.00 0.00 H new ATOM 0 HB3 TYR A 21 -2.131 -16.252 3.090 1.00 0.00 H new ATOM 0 HD1 TYR A 21 -2.538 -16.652 0.705 1.00 0.00 H new ATOM 0 HD2 TYR A 21 -4.256 -13.297 2.707 1.00 0.00 H new ATOM 0 HE1 TYR A 21 -3.052 -15.612 -1.472 1.00 0.00 H new ATOM 0 HE2 TYR A 21 -4.771 -12.264 0.528 1.00 0.00 H new ATOM 0 HH TYR A 21 -4.669 -12.437 -1.671 1.00 0.00 H new ATOM 287 N ILE A 22 -3.445 -17.415 5.843 1.00 0.00 N ATOM 288 CA ILE A 22 -2.906 -18.386 6.778 1.00 0.00 C ATOM 289 C ILE A 22 -3.906 -19.528 7.005 1.00 0.00 C ATOM 290 O ILE A 22 -3.571 -20.534 7.628 1.00 0.00 O ATOM 291 CB ILE A 22 -2.576 -17.668 8.096 1.00 0.00 C ATOM 292 CG1 ILE A 22 -1.390 -16.703 7.924 1.00 0.00 C ATOM 293 CG2 ILE A 22 -2.291 -18.656 9.216 1.00 0.00 C ATOM 294 CD1 ILE A 22 -1.097 -15.946 9.230 1.00 0.00 C ATOM 0 H ILE A 22 -3.696 -16.521 6.265 1.00 0.00 H new ATOM 0 HA ILE A 22 -1.996 -18.827 6.371 1.00 0.00 H new ATOM 0 HB ILE A 22 -3.457 -17.088 8.372 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -0.505 -17.261 7.617 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -1.609 -15.991 7.129 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -2.062 -18.111 10.132 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -3.166 -19.285 9.377 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -1.440 -19.280 8.943 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -0.254 -15.272 9.078 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -1.975 -15.370 9.521 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -0.854 -16.659 10.017 1.00 0.00 H new ATOM 306 N GLY A 23 -5.127 -19.377 6.489 1.00 0.00 N ATOM 307 CA GLY A 23 -6.151 -20.406 6.631 1.00 0.00 C ATOM 308 C GLY A 23 -6.491 -21.002 5.271 1.00 0.00 C ATOM 309 O GLY A 23 -7.634 -20.934 4.819 1.00 0.00 O ATOM 0 H GLY A 23 -5.428 -18.552 5.970 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -5.799 -21.190 7.302 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -7.046 -19.979 7.083 1.00 0.00 H new ATOM 313 N TYR A 24 -5.484 -21.575 4.617 1.00 0.00 N ATOM 314 CA TYR A 24 -5.664 -22.173 3.296 1.00 0.00 C ATOM 315 C TYR A 24 -5.326 -23.667 3.300 1.00 0.00 C ATOM 316 O TYR A 24 -4.601 -24.142 2.427 1.00 0.00 O ATOM 317 CB TYR A 24 -4.806 -21.444 2.263 1.00 0.00 C ATOM 318 CG TYR A 24 -5.582 -20.402 1.492 1.00 0.00 C ATOM 319 CD1 TYR A 24 -6.554 -19.647 2.126 1.00 0.00 C ATOM 320 CD2 TYR A 24 -5.329 -20.206 0.144 1.00 0.00 C ATOM 321 CE1 TYR A 24 -7.270 -18.701 1.414 1.00 0.00 C ATOM 322 CE2 TYR A 24 -6.044 -19.257 -0.565 1.00 0.00 C ATOM 323 CZ TYR A 24 -7.012 -18.509 0.074 1.00 0.00 C ATOM 324 OH TYR A 24 -7.725 -17.567 -0.633 1.00 0.00 O ATOM 0 H TYR A 24 -4.533 -21.638 4.981 1.00 0.00 H new ATOM 0 HA TYR A 24 -6.716 -22.070 3.028 1.00 0.00 H new ATOM 0 HB2 TYR A 24 -3.966 -20.966 2.767 1.00 0.00 H new ATOM 0 HB3 TYR A 24 -4.389 -22.170 1.566 1.00 0.00 H new ATOM 0 HD1 TYR A 24 -6.753 -19.797 3.177 1.00 0.00 H new ATOM 0 HD2 TYR A 24 -4.573 -20.795 -0.354 1.00 0.00 H new ATOM 0 HE1 TYR A 24 -8.030 -18.114 1.908 1.00 0.00 H new ATOM 0 HE2 TYR A 24 -5.845 -19.102 -1.615 1.00 0.00 H new ATOM 0 HH TYR A 24 -7.420 -17.557 -1.564 1.00 0.00 H new ATOM 334 N ALA A 25 -5.856 -24.408 4.275 1.00 0.00 N ATOM 335 CA ALA A 25 -5.604 -25.846 4.369 1.00 0.00 C ATOM 336 C ALA A 25 -4.114 -26.106 4.566 1.00 0.00 C ATOM 337 O ALA A 25 -3.663 -26.337 5.689 1.00 0.00 O ATOM 338 CB ALA A 25 -6.111 -26.557 3.108 1.00 0.00 C ATOM 0 H ALA A 25 -6.460 -24.037 5.008 1.00 0.00 H new ATOM 0 HA ALA A 25 -6.143 -26.243 5.230 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -5.917 -27.626 3.191 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -7.183 -26.389 3.002 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -5.594 -26.161 2.234 1.00 0.00 H new ATOM 344 N TRP A 26 -3.341 -26.047 3.482 1.00 0.00 N ATOM 345 CA TRP A 26 -1.912 -26.252 3.556 1.00 0.00 C ATOM 346 C TRP A 26 -1.318 -25.216 4.496 1.00 0.00 C ATOM 347 O TRP A 26 -0.354 -25.481 5.213 1.00 0.00 O ATOM 348 CB TRP A 26 -1.323 -26.105 2.163 1.00 0.00 C ATOM 349 CG TRP A 26 -1.570 -27.305 1.300 1.00 0.00 C ATOM 350 CD1 TRP A 26 -2.218 -27.328 0.096 1.00 0.00 C ATOM 351 CD2 TRP A 26 -1.176 -28.665 1.576 1.00 0.00 C ATOM 352 NE1 TRP A 26 -2.237 -28.614 -0.369 1.00 0.00 N ATOM 353 CE2 TRP A 26 -1.614 -29.453 0.504 1.00 0.00 C ATOM 354 CE3 TRP A 26 -0.497 -29.289 2.623 1.00 0.00 C ATOM 355 CZ2 TRP A 26 -1.392 -30.820 0.455 1.00 0.00 C ATOM 356 CZ3 TRP A 26 -0.272 -30.658 2.582 1.00 0.00 C ATOM 357 CH2 TRP A 26 -0.716 -31.417 1.507 1.00 0.00 C ATOM 0 H TRP A 26 -3.691 -25.858 2.543 1.00 0.00 H new ATOM 0 HA TRP A 26 -1.684 -27.249 3.934 1.00 0.00 H new ATOM 0 HB2 TRP A 26 -1.750 -25.224 1.684 1.00 0.00 H new ATOM 0 HB3 TRP A 26 -0.249 -25.935 2.243 1.00 0.00 H new ATOM 0 HD1 TRP A 26 -2.645 -26.472 -0.405 1.00 0.00 H new ATOM 0 HE1 TRP A 26 -2.660 -28.905 -1.250 1.00 0.00 H new ATOM 0 HE3 TRP A 26 -0.147 -28.708 3.464 1.00 0.00 H new ATOM 0 HZ2 TRP A 26 -1.738 -31.406 -0.383 1.00 0.00 H new ATOM 0 HZ3 TRP A 26 0.254 -31.138 3.394 1.00 0.00 H new ATOM 0 HH2 TRP A 26 -0.533 -32.481 1.491 1.00 0.00 H new ATOM 368 N ALA A 27 -1.928 -24.036 4.494 1.00 0.00 N ATOM 369 CA ALA A 27 -1.504 -22.941 5.350 1.00 0.00 C ATOM 370 C ALA A 27 -1.857 -23.264 6.794 1.00 0.00 C ATOM 371 O ALA A 27 -1.046 -23.076 7.702 1.00 0.00 O ATOM 372 CB ALA A 27 -2.202 -21.658 4.908 1.00 0.00 C ATOM 0 H ALA A 27 -2.727 -23.815 3.900 1.00 0.00 H new ATOM 0 HA ALA A 27 -0.425 -22.803 5.272 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -1.887 -20.833 5.548 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -1.937 -21.437 3.874 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -3.282 -21.786 4.986 1.00 0.00 H new ATOM 378 N MET A 28 -3.069 -23.774 6.996 1.00 0.00 N ATOM 379 CA MET A 28 -3.538 -24.152 8.318 1.00 0.00 C ATOM 380 C MET A 28 -2.599 -25.197 8.902 1.00 0.00 C ATOM 381 O MET A 28 -2.166 -25.092 10.049 1.00 0.00 O ATOM 382 CB MET A 28 -4.956 -24.725 8.200 1.00 0.00 C ATOM 383 CG MET A 28 -5.841 -24.442 9.419 1.00 0.00 C ATOM 384 SD MET A 28 -4.960 -24.541 10.990 1.00 0.00 S ATOM 385 CE MET A 28 -6.291 -24.184 12.147 1.00 0.00 C ATOM 0 H MET A 28 -3.747 -23.935 6.251 1.00 0.00 H new ATOM 0 HA MET A 28 -3.555 -23.282 8.974 1.00 0.00 H new ATOM 0 HB2 MET A 28 -5.433 -24.310 7.312 1.00 0.00 H new ATOM 0 HB3 MET A 28 -4.891 -25.803 8.052 1.00 0.00 H new ATOM 0 HG2 MET A 28 -6.277 -23.448 9.318 1.00 0.00 H new ATOM 0 HG3 MET A 28 -6.668 -25.152 9.430 1.00 0.00 H new ATOM 0 HE1 MET A 28 -5.904 -24.208 13.166 1.00 0.00 H new ATOM 0 HE2 MET A 28 -6.700 -23.196 11.938 1.00 0.00 H new ATOM 0 HE3 MET A 28 -7.077 -24.932 12.040 1.00 0.00 H new ATOM 395 N VAL A 29 -2.274 -26.199 8.090 1.00 0.00 N ATOM 396 CA VAL A 29 -1.369 -27.262 8.506 1.00 0.00 C ATOM 397 C VAL A 29 -0.063 -26.647 8.987 1.00 0.00 C ATOM 398 O VAL A 29 0.536 -27.109 9.959 1.00 0.00 O ATOM 399 CB VAL A 29 -1.112 -28.207 7.334 1.00 0.00 C ATOM 400 CG1 VAL A 29 -0.061 -29.252 7.697 1.00 0.00 C ATOM 401 CG2 VAL A 29 -2.410 -28.883 6.902 1.00 0.00 C ATOM 0 H VAL A 29 -2.626 -26.296 7.138 1.00 0.00 H new ATOM 0 HA VAL A 29 -1.817 -27.831 9.320 1.00 0.00 H new ATOM 0 HB VAL A 29 -0.730 -27.619 6.499 1.00 0.00 H new ATOM 0 HG11 VAL A 29 0.104 -29.913 6.846 1.00 0.00 H new ATOM 0 HG12 VAL A 29 0.873 -28.754 7.956 1.00 0.00 H new ATOM 0 HG13 VAL A 29 -0.409 -29.837 8.549 1.00 0.00 H new ATOM 0 HG21 VAL A 29 -2.210 -29.553 6.066 1.00 0.00 H new ATOM 0 HG22 VAL A 29 -2.818 -29.454 7.736 1.00 0.00 H new ATOM 0 HG23 VAL A 29 -3.130 -28.125 6.595 1.00 0.00 H new ATOM 411 N VAL A 30 0.359 -25.591 8.304 1.00 0.00 N ATOM 412 CA VAL A 30 1.584 -24.884 8.653 1.00 0.00 C ATOM 413 C VAL A 30 1.373 -24.122 9.953 1.00 0.00 C ATOM 414 O VAL A 30 2.272 -24.028 10.787 1.00 0.00 O ATOM 415 CB VAL A 30 1.963 -23.934 7.519 1.00 0.00 C ATOM 416 CG1 VAL A 30 3.118 -23.021 7.921 1.00 0.00 C ATOM 417 CG2 VAL A 30 2.321 -24.722 6.262 1.00 0.00 C ATOM 0 H VAL A 30 -0.133 -25.203 7.499 1.00 0.00 H new ATOM 0 HA VAL A 30 2.399 -25.594 8.795 1.00 0.00 H new ATOM 0 HB VAL A 30 1.098 -23.305 7.307 1.00 0.00 H new ATOM 0 HG11 VAL A 30 3.363 -22.357 7.092 1.00 0.00 H new ATOM 0 HG12 VAL A 30 2.828 -22.427 8.787 1.00 0.00 H new ATOM 0 HG13 VAL A 30 3.990 -23.626 8.171 1.00 0.00 H new ATOM 0 HG21 VAL A 30 2.589 -24.031 5.463 1.00 0.00 H new ATOM 0 HG22 VAL A 30 3.166 -25.378 6.472 1.00 0.00 H new ATOM 0 HG23 VAL A 30 1.465 -25.321 5.952 1.00 0.00 H new ATOM 427 N VAL A 31 0.166 -23.598 10.125 1.00 0.00 N ATOM 428 CA VAL A 31 -0.188 -22.863 11.330 1.00 0.00 C ATOM 429 C VAL A 31 -0.125 -23.810 12.529 1.00 0.00 C ATOM 430 O VAL A 31 0.509 -23.514 13.542 1.00 0.00 O ATOM 431 CB VAL A 31 -1.586 -22.236 11.143 1.00 0.00 C ATOM 432 CG1 VAL A 31 -2.602 -22.736 12.169 1.00 0.00 C ATOM 433 CG2 VAL A 31 -1.491 -20.716 11.208 1.00 0.00 C ATOM 0 H VAL A 31 -0.587 -23.670 9.441 1.00 0.00 H new ATOM 0 HA VAL A 31 0.515 -22.051 11.517 1.00 0.00 H new ATOM 0 HB VAL A 31 -1.942 -22.546 10.161 1.00 0.00 H new ATOM 0 HG11 VAL A 31 -3.566 -22.261 11.988 1.00 0.00 H new ATOM 0 HG12 VAL A 31 -2.708 -23.817 12.079 1.00 0.00 H new ATOM 0 HG13 VAL A 31 -2.258 -22.487 13.173 1.00 0.00 H new ATOM 0 HG21 VAL A 31 -2.483 -20.283 11.075 1.00 0.00 H new ATOM 0 HG22 VAL A 31 -1.092 -20.418 12.177 1.00 0.00 H new ATOM 0 HG23 VAL A 31 -0.830 -20.359 10.418 1.00 0.00 H new ATOM 443 N ILE A 32 -0.794 -24.948 12.391 1.00 0.00 N ATOM 444 CA ILE A 32 -0.835 -25.957 13.439 1.00 0.00 C ATOM 445 C ILE A 32 0.582 -26.282 13.909 1.00 0.00 C ATOM 446 O ILE A 32 0.821 -26.454 15.104 1.00 0.00 O ATOM 447 CB ILE A 32 -1.549 -27.202 12.904 1.00 0.00 C ATOM 448 CG1 ILE A 32 -3.052 -26.950 12.814 1.00 0.00 C ATOM 449 CG2 ILE A 32 -1.274 -28.435 13.768 1.00 0.00 C ATOM 450 CD1 ILE A 32 -3.796 -28.189 12.323 1.00 0.00 C ATOM 0 H ILE A 32 -1.321 -25.196 11.553 1.00 0.00 H new ATOM 0 HA ILE A 32 -1.388 -25.582 14.300 1.00 0.00 H new ATOM 0 HB ILE A 32 -1.154 -27.403 11.908 1.00 0.00 H new ATOM 0 HG12 ILE A 32 -3.433 -26.659 13.793 1.00 0.00 H new ATOM 0 HG13 ILE A 32 -3.243 -26.117 12.137 1.00 0.00 H new ATOM 0 HG21 ILE A 32 -1.799 -29.295 13.353 1.00 0.00 H new ATOM 0 HG22 ILE A 32 -0.203 -28.637 13.783 1.00 0.00 H new ATOM 0 HG23 ILE A 32 -1.623 -28.252 14.784 1.00 0.00 H new ATOM 0 HD11 ILE A 32 -4.864 -27.975 12.270 1.00 0.00 H new ATOM 0 HD12 ILE A 32 -3.432 -28.464 11.333 1.00 0.00 H new ATOM 0 HD13 ILE A 32 -3.625 -29.014 13.014 1.00 0.00 H new ATOM 462 N VAL A 33 1.520 -26.359 12.967 1.00 0.00 N ATOM 463 CA VAL A 33 2.904 -26.657 13.292 1.00 0.00 C ATOM 464 C VAL A 33 3.392 -25.740 14.408 1.00 0.00 C ATOM 465 O VAL A 33 4.272 -26.104 15.188 1.00 0.00 O ATOM 466 CB VAL A 33 3.765 -26.484 12.048 1.00 0.00 C ATOM 467 CG1 VAL A 33 5.237 -26.686 12.377 1.00 0.00 C ATOM 468 CG2 VAL A 33 3.323 -27.457 10.960 1.00 0.00 C ATOM 0 H VAL A 33 1.341 -26.218 11.973 1.00 0.00 H new ATOM 0 HA VAL A 33 2.979 -27.688 13.638 1.00 0.00 H new ATOM 0 HB VAL A 33 3.636 -25.466 11.680 1.00 0.00 H new ATOM 0 HG11 VAL A 33 5.833 -26.558 11.473 1.00 0.00 H new ATOM 0 HG12 VAL A 33 5.547 -25.954 13.123 1.00 0.00 H new ATOM 0 HG13 VAL A 33 5.387 -27.691 12.771 1.00 0.00 H new ATOM 0 HG21 VAL A 33 3.947 -27.323 10.076 1.00 0.00 H new ATOM 0 HG22 VAL A 33 3.424 -28.480 11.323 1.00 0.00 H new ATOM 0 HG23 VAL A 33 2.282 -27.265 10.702 1.00 0.00 H new ATOM 478 N GLY A 34 2.807 -24.549 14.481 1.00 0.00 N ATOM 479 CA GLY A 34 3.172 -23.574 15.502 1.00 0.00 C ATOM 480 C GLY A 34 2.652 -24.008 16.864 1.00 0.00 C ATOM 481 O GLY A 34 3.412 -24.098 17.830 1.00 0.00 O ATOM 0 H GLY A 34 2.076 -24.235 13.843 1.00 0.00 H new ATOM 0 HA2 GLY A 34 4.256 -23.465 15.538 1.00 0.00 H new ATOM 0 HA3 GLY A 34 2.762 -22.598 15.244 1.00 0.00 H new ATOM 485 N ALA A 35 1.353 -24.281 16.938 1.00 0.00 N ATOM 486 CA ALA A 35 0.731 -24.711 18.186 1.00 0.00 C ATOM 487 C ALA A 35 1.474 -25.912 18.754 1.00 0.00 C ATOM 488 O ALA A 35 1.639 -26.036 19.968 1.00 0.00 O ATOM 489 CB ALA A 35 -0.733 -25.068 17.945 1.00 0.00 C ATOM 0 H ALA A 35 0.711 -24.212 16.149 1.00 0.00 H new ATOM 0 HA ALA A 35 0.782 -23.893 18.905 1.00 0.00 H new ATOM 0 HB1 ALA A 35 -1.189 -25.388 18.882 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -1.262 -24.195 17.563 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -0.795 -25.877 17.217 1.00 0.00 H new ATOM 495 N THR A 36 1.926 -26.795 17.868 1.00 0.00 N ATOM 496 CA THR A 36 2.659 -27.988 18.278 1.00 0.00 C ATOM 497 C THR A 36 3.860 -27.598 19.132 1.00 0.00 C ATOM 498 O THR A 36 4.122 -28.209 20.168 1.00 0.00 O ATOM 499 CB THR A 36 3.118 -28.766 17.047 1.00 0.00 C ATOM 500 OG1 THR A 36 1.991 -29.175 16.286 1.00 0.00 O ATOM 501 CG2 THR A 36 3.945 -29.983 17.449 1.00 0.00 C ATOM 0 H THR A 36 1.797 -26.706 16.860 1.00 0.00 H new ATOM 0 HA THR A 36 2.000 -28.622 18.871 1.00 0.00 H new ATOM 0 HB THR A 36 3.745 -28.112 16.441 1.00 0.00 H new ATOM 0 HG1 THR A 36 1.594 -28.395 15.845 1.00 0.00 H new ATOM 0 HG21 THR A 36 4.260 -30.520 16.555 1.00 0.00 H new ATOM 0 HG22 THR A 36 4.824 -29.658 18.005 1.00 0.00 H new ATOM 0 HG23 THR A 36 3.343 -30.642 18.075 1.00 0.00 H new