USER MOD reduce.3.24.130724 H: found=0, std=0, add=231, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 231 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 7 SER OG : rot 180:sc= 0 USER MOD Single : A 8 ASN : amide:sc= -0.987 K(o=-0.99,f=-4.3!) USER MOD Single : A 11 GLN : amide:sc= -0.0338 K(o=-0.034,f=-0.88) USER MOD Single : A 12 ASN : amide:sc= -2.9 K(o=-2.9,f=-4.2!) USER MOD Single : A 15 THR OG1 : rot 180:sc= 0 USER MOD Single : A 19 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 24 GLN : amide:sc= -0.151 K(o=-0.15,f=-1.2!) USER MOD Single : A 28 MET CE :methyl -107:sc= -0.801 (180deg=-2.47!) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 35 TYR OH : rot 24:sc= 1.42 USER MOD ----------------------------------------------------------------- ATOM 43 N GLU A 4 -3.562 5.215 2.002 1.00 0.00 N ATOM 44 CA GLU A 4 -2.581 4.307 1.417 1.00 0.00 C ATOM 45 C GLU A 4 -2.286 3.143 2.356 1.00 0.00 C ATOM 46 O GLU A 4 -2.808 2.042 2.179 1.00 0.00 O ATOM 47 CB GLU A 4 -1.285 5.054 1.081 1.00 0.00 C ATOM 48 CG GLU A 4 -1.026 6.269 1.960 1.00 0.00 C ATOM 49 CD GLU A 4 -1.426 7.569 1.290 1.00 0.00 C ATOM 50 OE1 GLU A 4 -1.306 7.660 0.050 1.00 0.00 O ATOM 51 OE2 GLU A 4 -1.861 8.496 2.005 1.00 0.00 O ATOM 0 HA GLU A 4 -3.004 3.907 0.495 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -0.446 4.365 1.175 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -1.321 5.373 0.039 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -1.577 6.161 2.894 1.00 0.00 H new ATOM 0 HG3 GLU A 4 0.032 6.308 2.217 1.00 0.00 H new ATOM 58 N CYS A 5 -1.449 3.391 3.357 1.00 0.00 N ATOM 59 CA CYS A 5 -1.086 2.362 4.325 1.00 0.00 C ATOM 60 C CYS A 5 -1.762 2.618 5.668 1.00 0.00 C ATOM 61 O CYS A 5 -1.215 3.306 6.528 1.00 0.00 O ATOM 62 CB CYS A 5 0.432 2.313 4.502 1.00 0.00 C ATOM 63 SG CYS A 5 1.252 0.997 3.544 1.00 0.00 S ATOM 0 H CYS A 5 -1.009 4.296 3.520 1.00 0.00 H new ATOM 0 HA CYS A 5 -1.430 1.400 3.945 1.00 0.00 H new ATOM 0 HB2 CYS A 5 0.852 3.275 4.210 1.00 0.00 H new ATOM 0 HB3 CYS A 5 0.659 2.173 5.559 1.00 0.00 H new ATOM 68 N ILE A 6 -2.955 2.057 5.840 1.00 0.00 N ATOM 69 CA ILE A 6 -3.706 2.223 7.078 1.00 0.00 C ATOM 70 C ILE A 6 -3.679 0.943 7.908 1.00 0.00 C ATOM 71 O ILE A 6 -2.936 0.840 8.884 1.00 0.00 O ATOM 72 CB ILE A 6 -5.168 2.630 6.799 1.00 0.00 C ATOM 73 CG1 ILE A 6 -5.224 4.027 6.177 1.00 0.00 C ATOM 74 CG2 ILE A 6 -5.998 2.585 8.075 1.00 0.00 C ATOM 75 CD1 ILE A 6 -4.546 4.120 4.828 1.00 0.00 C ATOM 0 H ILE A 6 -3.422 1.484 5.137 1.00 0.00 H new ATOM 0 HA ILE A 6 -3.225 3.022 7.642 1.00 0.00 H new ATOM 0 HB ILE A 6 -5.590 1.915 6.093 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -6.267 4.326 6.071 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -4.756 4.737 6.859 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -7.024 2.876 7.852 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -5.988 1.573 8.480 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -5.577 3.274 8.808 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -4.626 5.139 4.450 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -3.494 3.853 4.930 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -5.028 3.435 4.130 1.00 0.00 H new ATOM 87 N SER A 7 -4.494 -0.028 7.514 1.00 0.00 N ATOM 88 CA SER A 7 -4.565 -1.299 8.221 1.00 0.00 C ATOM 89 C SER A 7 -3.809 -2.387 7.463 1.00 0.00 C ATOM 90 O SER A 7 -4.358 -3.450 7.167 1.00 0.00 O ATOM 91 CB SER A 7 -6.024 -1.716 8.422 1.00 0.00 C ATOM 92 OG SER A 7 -6.180 -2.470 9.611 1.00 0.00 O ATOM 0 H SER A 7 -5.115 0.041 6.708 1.00 0.00 H new ATOM 0 HA SER A 7 -4.096 -1.170 9.196 1.00 0.00 H new ATOM 0 HB2 SER A 7 -6.656 -0.829 8.465 1.00 0.00 H new ATOM 0 HB3 SER A 7 -6.358 -2.305 7.568 1.00 0.00 H new ATOM 0 HG SER A 7 -7.121 -2.723 9.717 1.00 0.00 H new ATOM 98 N ASN A 8 -2.546 -2.115 7.158 1.00 0.00 N ATOM 99 CA ASN A 8 -1.707 -3.069 6.439 1.00 0.00 C ATOM 100 C ASN A 8 -2.376 -3.525 5.143 1.00 0.00 C ATOM 101 O ASN A 8 -3.057 -4.550 5.115 1.00 0.00 O ATOM 102 CB ASN A 8 -1.409 -4.280 7.326 1.00 0.00 C ATOM 103 CG ASN A 8 -0.516 -5.290 6.651 1.00 0.00 C ATOM 104 OD1 ASN A 8 -0.093 -5.106 5.510 1.00 0.00 O ATOM 105 ND2 ASN A 8 -0.223 -6.370 7.359 1.00 0.00 N ATOM 0 H ASN A 8 -2.079 -1.241 7.397 1.00 0.00 H new ATOM 0 HA ASN A 8 -0.772 -2.570 6.183 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -0.936 -3.942 8.248 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -2.347 -4.760 7.606 1.00 0.00 H new ATOM 0 HD21 ASN A 8 0.377 -7.093 6.962 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -0.597 -6.479 8.302 1.00 0.00 H new ATOM 112 N PRO A 9 -2.189 -2.768 4.046 1.00 0.00 N ATOM 113 CA PRO A 9 -2.779 -3.104 2.746 1.00 0.00 C ATOM 114 C PRO A 9 -2.336 -4.476 2.248 1.00 0.00 C ATOM 115 O PRO A 9 -3.119 -5.210 1.646 1.00 0.00 O ATOM 116 CB PRO A 9 -2.262 -2.006 1.806 1.00 0.00 C ATOM 117 CG PRO A 9 -1.107 -1.388 2.518 1.00 0.00 C ATOM 118 CD PRO A 9 -1.393 -1.533 3.984 1.00 0.00 C ATOM 0 HA PRO A 9 -3.867 -3.151 2.801 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -1.955 -2.422 0.847 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -3.037 -1.268 1.600 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -0.174 -1.886 2.252 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -0.997 -0.339 2.245 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -0.476 -1.614 4.568 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -1.944 -0.678 4.374 1.00 0.00 H new ATOM 126 N CYS A 10 -1.076 -4.814 2.502 1.00 0.00 N ATOM 127 CA CYS A 10 -0.530 -6.098 2.077 1.00 0.00 C ATOM 128 C CYS A 10 -1.352 -7.254 2.642 1.00 0.00 C ATOM 129 O CYS A 10 -2.307 -7.040 3.388 1.00 0.00 O ATOM 130 CB CYS A 10 0.930 -6.227 2.513 1.00 0.00 C ATOM 131 SG CYS A 10 2.131 -5.741 1.230 1.00 0.00 S ATOM 0 H CYS A 10 -0.415 -4.218 2.999 1.00 0.00 H new ATOM 0 HA CYS A 10 -0.578 -6.143 0.989 1.00 0.00 H new ATOM 0 HB2 CYS A 10 1.090 -5.612 3.398 1.00 0.00 H new ATOM 0 HB3 CYS A 10 1.122 -7.260 2.804 1.00 0.00 H new ATOM 136 N GLN A 11 -0.979 -8.476 2.276 1.00 0.00 N ATOM 137 CA GLN A 11 -1.689 -9.660 2.742 1.00 0.00 C ATOM 138 C GLN A 11 -0.716 -10.746 3.196 1.00 0.00 C ATOM 139 O GLN A 11 -1.028 -11.935 3.130 1.00 0.00 O ATOM 140 CB GLN A 11 -2.593 -10.199 1.631 1.00 0.00 C ATOM 141 CG GLN A 11 -4.067 -9.897 1.842 1.00 0.00 C ATOM 142 CD GLN A 11 -4.666 -10.692 2.987 1.00 0.00 C ATOM 143 OE1 GLN A 11 -4.154 -11.747 3.359 1.00 0.00 O ATOM 144 NE2 GLN A 11 -5.759 -10.187 3.549 1.00 0.00 N ATOM 0 H GLN A 11 -0.190 -8.671 1.659 1.00 0.00 H new ATOM 0 HA GLN A 11 -2.300 -9.373 3.598 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -2.277 -9.773 0.679 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -2.459 -11.278 1.558 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -4.192 -8.832 2.039 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -4.614 -10.118 0.926 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -6.149 -9.309 3.207 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -6.208 -10.678 4.322 1.00 0.00 H new ATOM 153 N ASN A 12 0.462 -10.335 3.654 1.00 0.00 N ATOM 154 CA ASN A 12 1.469 -11.285 4.112 1.00 0.00 C ATOM 155 C ASN A 12 2.294 -10.721 5.269 1.00 0.00 C ATOM 156 O ASN A 12 3.361 -11.244 5.590 1.00 0.00 O ATOM 157 CB ASN A 12 2.390 -11.673 2.955 1.00 0.00 C ATOM 158 CG ASN A 12 1.877 -12.863 2.183 1.00 0.00 C ATOM 159 OD1 ASN A 12 0.885 -13.488 2.560 1.00 0.00 O ATOM 160 ND2 ASN A 12 2.553 -13.184 1.092 1.00 0.00 N ATOM 0 H ASN A 12 0.742 -9.356 3.718 1.00 0.00 H new ATOM 0 HA ASN A 12 0.947 -12.171 4.475 1.00 0.00 H new ATOM 0 HB2 ASN A 12 2.497 -10.824 2.279 1.00 0.00 H new ATOM 0 HB3 ASN A 12 3.383 -11.897 3.345 1.00 0.00 H new ATOM 0 HD21 ASN A 12 2.258 -13.979 0.524 1.00 0.00 H new ATOM 0 HD22 ASN A 12 3.369 -12.637 0.818 1.00 0.00 H new ATOM 167 N ASP A 13 1.801 -9.652 5.891 1.00 0.00 N ATOM 168 CA ASP A 13 2.502 -9.026 7.009 1.00 0.00 C ATOM 169 C ASP A 13 3.762 -8.327 6.515 1.00 0.00 C ATOM 170 O ASP A 13 4.851 -8.520 7.058 1.00 0.00 O ATOM 171 CB ASP A 13 2.858 -10.066 8.075 1.00 0.00 C ATOM 172 CG ASP A 13 2.684 -9.533 9.483 1.00 0.00 C ATOM 173 OD1 ASP A 13 1.673 -8.846 9.736 1.00 0.00 O ATOM 174 OD2 ASP A 13 3.558 -9.802 10.332 1.00 0.00 O ATOM 0 H ASP A 13 0.921 -9.202 5.640 1.00 0.00 H new ATOM 0 HA ASP A 13 1.840 -8.285 7.458 1.00 0.00 H new ATOM 0 HB2 ASP A 13 2.230 -10.947 7.943 1.00 0.00 H new ATOM 0 HB3 ASP A 13 3.891 -10.386 7.936 1.00 0.00 H new ATOM 179 N ALA A 14 3.600 -7.521 5.476 1.00 0.00 N ATOM 180 CA ALA A 14 4.713 -6.793 4.887 1.00 0.00 C ATOM 181 C ALA A 14 4.891 -5.428 5.547 1.00 0.00 C ATOM 182 O ALA A 14 4.092 -5.027 6.393 1.00 0.00 O ATOM 183 CB ALA A 14 4.489 -6.642 3.392 1.00 0.00 C ATOM 0 H ALA A 14 2.702 -7.354 5.021 1.00 0.00 H new ATOM 0 HA ALA A 14 5.628 -7.360 5.056 1.00 0.00 H new ATOM 0 HB1 ALA A 14 5.324 -6.096 2.952 1.00 0.00 H new ATOM 0 HB2 ALA A 14 4.418 -7.628 2.933 1.00 0.00 H new ATOM 0 HB3 ALA A 14 3.564 -6.093 3.216 1.00 0.00 H new ATOM 189 N THR A 15 5.945 -4.719 5.153 1.00 0.00 N ATOM 190 CA THR A 15 6.229 -3.400 5.706 1.00 0.00 C ATOM 191 C THR A 15 5.549 -2.308 4.886 1.00 0.00 C ATOM 192 O THR A 15 5.283 -2.483 3.697 1.00 0.00 O ATOM 193 CB THR A 15 7.740 -3.157 5.751 1.00 0.00 C ATOM 194 OG1 THR A 15 8.378 -4.113 6.580 1.00 0.00 O ATOM 195 CG2 THR A 15 8.113 -1.784 6.268 1.00 0.00 C ATOM 0 H THR A 15 6.616 -5.036 4.453 1.00 0.00 H new ATOM 0 HA THR A 15 5.833 -3.366 6.721 1.00 0.00 H new ATOM 0 HB THR A 15 8.075 -3.242 4.717 1.00 0.00 H new ATOM 0 HG1 THR A 15 9.343 -3.942 6.594 1.00 0.00 H new ATOM 0 HG21 THR A 15 9.198 -1.680 6.273 1.00 0.00 H new ATOM 0 HG22 THR A 15 7.678 -1.021 5.622 1.00 0.00 H new ATOM 0 HG23 THR A 15 7.732 -1.661 7.282 1.00 0.00 H new ATOM 202 N CYS A 16 5.274 -1.177 5.531 1.00 0.00 N ATOM 203 CA CYS A 16 4.628 -0.052 4.865 1.00 0.00 C ATOM 204 C CYS A 16 5.583 1.132 4.756 1.00 0.00 C ATOM 205 O CYS A 16 6.215 1.524 5.736 1.00 0.00 O ATOM 206 CB CYS A 16 3.367 0.361 5.626 1.00 0.00 C ATOM 207 SG CYS A 16 1.827 -0.345 4.955 1.00 0.00 S ATOM 0 H CYS A 16 5.489 -1.016 6.515 1.00 0.00 H new ATOM 0 HA CYS A 16 4.349 -0.365 3.859 1.00 0.00 H new ATOM 0 HB2 CYS A 16 3.469 0.058 6.668 1.00 0.00 H new ATOM 0 HB3 CYS A 16 3.290 1.448 5.616 1.00 0.00 H new ATOM 212 N LEU A 17 5.681 1.698 3.557 1.00 0.00 N ATOM 213 CA LEU A 17 6.560 2.839 3.322 1.00 0.00 C ATOM 214 C LEU A 17 5.929 3.818 2.336 1.00 0.00 C ATOM 215 O LEU A 17 5.764 3.507 1.157 1.00 0.00 O ATOM 216 CB LEU A 17 7.915 2.364 2.795 1.00 0.00 C ATOM 217 CG LEU A 17 9.126 3.111 3.359 1.00 0.00 C ATOM 218 CD1 LEU A 17 10.264 2.145 3.650 1.00 0.00 C ATOM 219 CD2 LEU A 17 9.581 4.196 2.392 1.00 0.00 C ATOM 0 H LEU A 17 5.164 1.386 2.735 1.00 0.00 H new ATOM 0 HA LEU A 17 6.709 3.355 4.271 1.00 0.00 H new ATOM 0 HB2 LEU A 17 8.024 1.303 3.020 1.00 0.00 H new ATOM 0 HB3 LEU A 17 7.920 2.461 1.709 1.00 0.00 H new ATOM 0 HG LEU A 17 8.831 3.585 4.295 1.00 0.00 H new ATOM 0 HD11 LEU A 17 11.115 2.696 4.050 1.00 0.00 H new ATOM 0 HD12 LEU A 17 9.935 1.405 4.379 1.00 0.00 H new ATOM 0 HD13 LEU A 17 10.558 1.641 2.729 1.00 0.00 H new ATOM 0 HD21 LEU A 17 10.443 4.717 2.809 1.00 0.00 H new ATOM 0 HD22 LEU A 17 9.857 3.743 1.440 1.00 0.00 H new ATOM 0 HD23 LEU A 17 8.769 4.906 2.234 1.00 0.00 H new ATOM 231 N ASP A 18 5.580 5.003 2.827 1.00 0.00 N ATOM 232 CA ASP A 18 4.969 6.028 1.989 1.00 0.00 C ATOM 233 C ASP A 18 6.028 6.771 1.181 1.00 0.00 C ATOM 234 O ASP A 18 7.175 6.894 1.608 1.00 0.00 O ATOM 235 CB ASP A 18 4.180 7.016 2.849 1.00 0.00 C ATOM 236 CG ASP A 18 2.966 7.569 2.128 1.00 0.00 C ATOM 237 OD1 ASP A 18 2.934 7.500 0.881 1.00 0.00 O ATOM 238 OD2 ASP A 18 2.048 8.072 2.810 1.00 0.00 O ATOM 0 H ASP A 18 5.710 5.277 3.801 1.00 0.00 H new ATOM 0 HA ASP A 18 4.287 5.537 1.295 1.00 0.00 H new ATOM 0 HB2 ASP A 18 3.860 6.521 3.766 1.00 0.00 H new ATOM 0 HB3 ASP A 18 4.831 7.839 3.142 1.00 0.00 H new ATOM 243 N GLN A 19 5.635 7.265 0.011 1.00 0.00 N ATOM 244 CA GLN A 19 6.551 7.995 -0.856 1.00 0.00 C ATOM 245 C GLN A 19 6.068 9.426 -1.078 1.00 0.00 C ATOM 246 O GLN A 19 6.551 10.360 -0.439 1.00 0.00 O ATOM 247 CB GLN A 19 6.700 7.276 -2.199 1.00 0.00 C ATOM 248 CG GLN A 19 7.574 6.035 -2.130 1.00 0.00 C ATOM 249 CD GLN A 19 8.180 5.673 -3.472 1.00 0.00 C ATOM 250 OE1 GLN A 19 7.484 5.620 -4.486 1.00 0.00 O ATOM 251 NE2 GLN A 19 9.484 5.421 -3.485 1.00 0.00 N ATOM 0 H GLN A 19 4.688 7.173 -0.358 1.00 0.00 H new ATOM 0 HA GLN A 19 7.523 8.033 -0.365 1.00 0.00 H new ATOM 0 HB2 GLN A 19 5.712 6.995 -2.563 1.00 0.00 H new ATOM 0 HB3 GLN A 19 7.123 7.968 -2.927 1.00 0.00 H new ATOM 0 HG2 GLN A 19 8.373 6.198 -1.407 1.00 0.00 H new ATOM 0 HG3 GLN A 19 6.980 5.197 -1.766 1.00 0.00 H new ATOM 0 HE21 GLN A 19 10.023 5.477 -2.621 1.00 0.00 H new ATOM 0 HE22 GLN A 19 9.947 5.172 -4.359 1.00 0.00 H new ATOM 260 N ILE A 20 5.114 9.590 -1.988 1.00 0.00 N ATOM 261 CA ILE A 20 4.567 10.905 -2.295 1.00 0.00 C ATOM 262 C ILE A 20 3.044 10.893 -2.238 1.00 0.00 C ATOM 263 O ILE A 20 2.439 11.503 -1.357 1.00 0.00 O ATOM 264 CB ILE A 20 5.015 11.393 -3.688 1.00 0.00 C ATOM 265 CG1 ILE A 20 6.535 11.288 -3.828 1.00 0.00 C ATOM 266 CG2 ILE A 20 4.556 12.825 -3.921 1.00 0.00 C ATOM 267 CD1 ILE A 20 6.984 10.804 -5.190 1.00 0.00 C ATOM 0 H ILE A 20 4.703 8.827 -2.526 1.00 0.00 H new ATOM 0 HA ILE A 20 4.952 11.590 -1.540 1.00 0.00 H new ATOM 0 HB ILE A 20 4.555 10.755 -4.443 1.00 0.00 H new ATOM 0 HG12 ILE A 20 6.978 12.265 -3.634 1.00 0.00 H new ATOM 0 HG13 ILE A 20 6.916 10.608 -3.066 1.00 0.00 H new ATOM 0 HG21 ILE A 20 4.880 13.155 -4.908 1.00 0.00 H new ATOM 0 HG22 ILE A 20 3.469 12.873 -3.861 1.00 0.00 H new ATOM 0 HG23 ILE A 20 4.990 13.474 -3.161 1.00 0.00 H new ATOM 0 HD11 ILE A 20 8.072 10.754 -5.218 1.00 0.00 H new ATOM 0 HD12 ILE A 20 6.570 9.813 -5.379 1.00 0.00 H new ATOM 0 HD13 ILE A 20 6.633 11.496 -5.956 1.00 0.00 H new ATOM 279 N GLY A 21 2.432 10.194 -3.185 1.00 0.00 N ATOM 280 CA GLY A 21 0.984 10.113 -3.231 1.00 0.00 C ATOM 281 C GLY A 21 0.480 8.683 -3.192 1.00 0.00 C ATOM 282 O GLY A 21 -0.544 8.397 -2.572 1.00 0.00 O ATOM 0 H GLY A 21 2.913 9.681 -3.924 1.00 0.00 H new ATOM 0 HA2 GLY A 21 0.566 10.665 -2.389 1.00 0.00 H new ATOM 0 HA3 GLY A 21 0.625 10.597 -4.140 1.00 0.00 H new ATOM 286 N GLU A 22 1.199 7.785 -3.857 1.00 0.00 N ATOM 287 CA GLU A 22 0.818 6.378 -3.897 1.00 0.00 C ATOM 288 C GLU A 22 1.450 5.609 -2.741 1.00 0.00 C ATOM 289 O GLU A 22 2.281 6.145 -2.006 1.00 0.00 O ATOM 290 CB GLU A 22 1.234 5.753 -5.228 1.00 0.00 C ATOM 291 CG GLU A 22 0.611 6.429 -6.439 1.00 0.00 C ATOM 292 CD GLU A 22 -0.159 5.463 -7.317 1.00 0.00 C ATOM 293 OE1 GLU A 22 0.463 4.841 -8.204 1.00 0.00 O ATOM 294 OE2 GLU A 22 -1.384 5.326 -7.118 1.00 0.00 O ATOM 0 H GLU A 22 2.049 8.007 -4.376 1.00 0.00 H new ATOM 0 HA GLU A 22 -0.266 6.319 -3.799 1.00 0.00 H new ATOM 0 HB2 GLU A 22 2.320 5.796 -5.317 1.00 0.00 H new ATOM 0 HB3 GLU A 22 0.956 4.699 -5.228 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -0.058 7.221 -6.103 1.00 0.00 H new ATOM 0 HG3 GLU A 22 1.395 6.903 -7.029 1.00 0.00 H new ATOM 301 N PHE A 23 1.051 4.352 -2.585 1.00 0.00 N ATOM 302 CA PHE A 23 1.575 3.508 -1.520 1.00 0.00 C ATOM 303 C PHE A 23 2.699 2.613 -2.034 1.00 0.00 C ATOM 304 O PHE A 23 2.850 2.421 -3.240 1.00 0.00 O ATOM 305 CB PHE A 23 0.460 2.653 -0.924 1.00 0.00 C ATOM 306 CG PHE A 23 -0.221 1.780 -1.934 1.00 0.00 C ATOM 307 CD1 PHE A 23 0.280 0.524 -2.230 1.00 0.00 C ATOM 308 CD2 PHE A 23 -1.360 2.217 -2.587 1.00 0.00 C ATOM 309 CE1 PHE A 23 -0.345 -0.283 -3.161 1.00 0.00 C ATOM 310 CE2 PHE A 23 -1.990 1.415 -3.520 1.00 0.00 C ATOM 311 CZ PHE A 23 -1.482 0.163 -3.807 1.00 0.00 C ATOM 0 H PHE A 23 0.364 3.895 -3.185 1.00 0.00 H new ATOM 0 HA PHE A 23 1.980 4.158 -0.744 1.00 0.00 H new ATOM 0 HB2 PHE A 23 0.874 2.027 -0.133 1.00 0.00 H new ATOM 0 HB3 PHE A 23 -0.280 3.305 -0.460 1.00 0.00 H new ATOM 0 HD1 PHE A 23 1.169 0.171 -1.728 1.00 0.00 H new ATOM 0 HD2 PHE A 23 -1.761 3.195 -2.365 1.00 0.00 H new ATOM 0 HE1 PHE A 23 0.055 -1.261 -3.384 1.00 0.00 H new ATOM 0 HE2 PHE A 23 -2.878 1.767 -4.024 1.00 0.00 H new ATOM 0 HZ PHE A 23 -1.973 -0.466 -4.535 1.00 0.00 H new ATOM 321 N GLN A 24 3.482 2.067 -1.109 1.00 0.00 N ATOM 322 CA GLN A 24 4.591 1.189 -1.466 1.00 0.00 C ATOM 323 C GLN A 24 4.808 0.127 -0.394 1.00 0.00 C ATOM 324 O GLN A 24 5.473 0.374 0.612 1.00 0.00 O ATOM 325 CB GLN A 24 5.872 2.004 -1.663 1.00 0.00 C ATOM 326 CG GLN A 24 6.989 1.224 -2.339 1.00 0.00 C ATOM 327 CD GLN A 24 8.318 1.373 -1.625 1.00 0.00 C ATOM 328 OE1 GLN A 24 8.538 2.337 -0.893 1.00 0.00 O ATOM 329 NE2 GLN A 24 9.214 0.415 -1.837 1.00 0.00 N ATOM 0 H GLN A 24 3.369 2.217 -0.106 1.00 0.00 H new ATOM 0 HA GLN A 24 4.341 0.689 -2.402 1.00 0.00 H new ATOM 0 HB2 GLN A 24 5.643 2.887 -2.260 1.00 0.00 H new ATOM 0 HB3 GLN A 24 6.222 2.357 -0.693 1.00 0.00 H new ATOM 0 HG2 GLN A 24 6.718 0.169 -2.379 1.00 0.00 H new ATOM 0 HG3 GLN A 24 7.094 1.565 -3.369 1.00 0.00 H new ATOM 0 HE21 GLN A 24 8.989 -0.367 -2.452 1.00 0.00 H new ATOM 0 HE22 GLN A 24 10.127 0.461 -1.384 1.00 0.00 H new ATOM 338 N CYS A 25 4.241 -1.054 -0.615 1.00 0.00 N ATOM 339 CA CYS A 25 4.371 -2.153 0.334 1.00 0.00 C ATOM 340 C CYS A 25 5.595 -3.006 0.019 1.00 0.00 C ATOM 341 O CYS A 25 5.806 -3.410 -1.124 1.00 0.00 O ATOM 342 CB CYS A 25 3.112 -3.022 0.312 1.00 0.00 C ATOM 343 SG CYS A 25 2.809 -3.934 1.860 1.00 0.00 S ATOM 0 H CYS A 25 3.687 -1.275 -1.443 1.00 0.00 H new ATOM 0 HA CYS A 25 4.496 -1.727 1.329 1.00 0.00 H new ATOM 0 HB2 CYS A 25 2.250 -2.389 0.102 1.00 0.00 H new ATOM 0 HB3 CYS A 25 3.191 -3.736 -0.508 1.00 0.00 H new ATOM 348 N ILE A 26 6.400 -3.277 1.042 1.00 0.00 N ATOM 349 CA ILE A 26 7.603 -4.084 0.876 1.00 0.00 C ATOM 350 C ILE A 26 7.313 -5.557 1.138 1.00 0.00 C ATOM 351 O ILE A 26 6.913 -5.936 2.238 1.00 0.00 O ATOM 352 CB ILE A 26 8.728 -3.619 1.820 1.00 0.00 C ATOM 353 CG1 ILE A 26 8.896 -2.101 1.742 1.00 0.00 C ATOM 354 CG2 ILE A 26 10.033 -4.321 1.476 1.00 0.00 C ATOM 355 CD1 ILE A 26 9.832 -1.542 2.791 1.00 0.00 C ATOM 0 H ILE A 26 6.240 -2.949 1.995 1.00 0.00 H new ATOM 0 HA ILE A 26 7.930 -3.956 -0.156 1.00 0.00 H new ATOM 0 HB ILE A 26 8.455 -3.882 2.842 1.00 0.00 H new ATOM 0 HG12 ILE A 26 9.271 -1.835 0.754 1.00 0.00 H new ATOM 0 HG13 ILE A 26 7.919 -1.629 1.850 1.00 0.00 H new ATOM 0 HG21 ILE A 26 10.818 -3.982 2.152 1.00 0.00 H new ATOM 0 HG22 ILE A 26 9.905 -5.398 1.580 1.00 0.00 H new ATOM 0 HG23 ILE A 26 10.312 -4.087 0.449 1.00 0.00 H new ATOM 0 HD11 ILE A 26 9.903 -0.460 2.676 1.00 0.00 H new ATOM 0 HD12 ILE A 26 9.448 -1.777 3.784 1.00 0.00 H new ATOM 0 HD13 ILE A 26 10.820 -1.986 2.670 1.00 0.00 H new ATOM 367 N CYS A 27 7.516 -6.386 0.118 1.00 0.00 N ATOM 368 CA CYS A 27 7.273 -7.820 0.240 1.00 0.00 C ATOM 369 C CYS A 27 8.578 -8.578 0.463 1.00 0.00 C ATOM 370 O CYS A 27 9.662 -8.064 0.189 1.00 0.00 O ATOM 371 CB CYS A 27 6.574 -8.348 -1.014 1.00 0.00 C ATOM 372 SG CYS A 27 5.729 -9.944 -0.776 1.00 0.00 S ATOM 0 H CYS A 27 7.847 -6.090 -0.800 1.00 0.00 H new ATOM 0 HA CYS A 27 6.628 -7.980 1.104 1.00 0.00 H new ATOM 0 HB2 CYS A 27 5.846 -7.610 -1.349 1.00 0.00 H new ATOM 0 HB3 CYS A 27 7.311 -8.454 -1.810 1.00 0.00 H new ATOM 377 N MET A 28 8.463 -9.804 0.963 1.00 0.00 N ATOM 378 CA MET A 28 9.633 -10.636 1.223 1.00 0.00 C ATOM 379 C MET A 28 10.411 -10.897 -0.065 1.00 0.00 C ATOM 380 O MET A 28 9.952 -10.559 -1.156 1.00 0.00 O ATOM 381 CB MET A 28 9.208 -11.963 1.859 1.00 0.00 C ATOM 382 CG MET A 28 9.662 -12.119 3.301 1.00 0.00 C ATOM 383 SD MET A 28 10.065 -13.825 3.722 1.00 0.00 S ATOM 384 CE MET A 28 11.768 -13.650 4.248 1.00 0.00 C ATOM 0 H MET A 28 7.572 -10.243 1.196 1.00 0.00 H new ATOM 0 HA MET A 28 10.284 -10.103 1.916 1.00 0.00 H new ATOM 0 HB2 MET A 28 8.122 -12.045 1.818 1.00 0.00 H new ATOM 0 HB3 MET A 28 9.612 -12.785 1.269 1.00 0.00 H new ATOM 0 HG2 MET A 28 10.536 -11.490 3.473 1.00 0.00 H new ATOM 0 HG3 MET A 28 8.876 -11.761 3.966 1.00 0.00 H new ATOM 0 HE1 MET A 28 12.428 -14.066 3.487 1.00 0.00 H new ATOM 0 HE2 MET A 28 11.998 -12.594 4.390 1.00 0.00 H new ATOM 0 HE3 MET A 28 11.915 -14.183 5.187 1.00 0.00 H new ATOM 394 N PRO A 29 11.605 -11.505 0.045 1.00 0.00 N ATOM 395 CA PRO A 29 12.446 -11.810 -1.114 1.00 0.00 C ATOM 396 C PRO A 29 11.975 -13.052 -1.864 1.00 0.00 C ATOM 397 O PRO A 29 11.796 -14.116 -1.271 1.00 0.00 O ATOM 398 CB PRO A 29 13.814 -12.050 -0.487 1.00 0.00 C ATOM 399 CG PRO A 29 13.512 -12.601 0.864 1.00 0.00 C ATOM 400 CD PRO A 29 12.231 -11.944 1.308 1.00 0.00 C ATOM 0 HA PRO A 29 12.431 -11.013 -1.857 1.00 0.00 H new ATOM 0 HB2 PRO A 29 14.405 -12.750 -1.078 1.00 0.00 H new ATOM 0 HB3 PRO A 29 14.388 -11.126 -0.420 1.00 0.00 H new ATOM 0 HG2 PRO A 29 13.401 -13.685 0.827 1.00 0.00 H new ATOM 0 HG3 PRO A 29 14.322 -12.387 1.562 1.00 0.00 H new ATOM 0 HD2 PRO A 29 11.592 -12.640 1.851 1.00 0.00 H new ATOM 0 HD3 PRO A 29 12.423 -11.102 1.973 1.00 0.00 H new ATOM 408 N GLY A 30 11.777 -12.909 -3.170 1.00 0.00 N ATOM 409 CA GLY A 30 11.330 -14.029 -3.978 1.00 0.00 C ATOM 410 C GLY A 30 9.836 -14.267 -3.865 1.00 0.00 C ATOM 411 O GLY A 30 9.374 -15.403 -3.969 1.00 0.00 O ATOM 0 H GLY A 30 11.918 -12.039 -3.683 1.00 0.00 H new ATOM 0 HA2 GLY A 30 11.588 -13.846 -5.021 1.00 0.00 H new ATOM 0 HA3 GLY A 30 11.862 -14.929 -3.671 1.00 0.00 H new ATOM 415 N TYR A 31 9.082 -13.195 -3.652 1.00 0.00 N ATOM 416 CA TYR A 31 7.633 -13.293 -3.524 1.00 0.00 C ATOM 417 C TYR A 31 6.939 -12.749 -4.769 1.00 0.00 C ATOM 418 O TYR A 31 7.592 -12.392 -5.750 1.00 0.00 O ATOM 419 CB TYR A 31 7.156 -12.530 -2.287 1.00 0.00 C ATOM 420 CG TYR A 31 7.018 -13.398 -1.055 1.00 0.00 C ATOM 421 CD1 TYR A 31 8.139 -13.912 -0.416 1.00 0.00 C ATOM 422 CD2 TYR A 31 5.767 -13.702 -0.533 1.00 0.00 C ATOM 423 CE1 TYR A 31 8.017 -14.705 0.710 1.00 0.00 C ATOM 424 CE2 TYR A 31 5.637 -14.494 0.592 1.00 0.00 C ATOM 425 CZ TYR A 31 6.764 -14.993 1.209 1.00 0.00 C ATOM 426 OH TYR A 31 6.638 -15.782 2.329 1.00 0.00 O ATOM 0 H TYR A 31 9.450 -12.248 -3.564 1.00 0.00 H new ATOM 0 HA TYR A 31 7.374 -14.346 -3.415 1.00 0.00 H new ATOM 0 HB2 TYR A 31 7.857 -11.723 -2.076 1.00 0.00 H new ATOM 0 HB3 TYR A 31 6.193 -12.067 -2.505 1.00 0.00 H new ATOM 0 HD1 TYR A 31 9.122 -13.689 -0.805 1.00 0.00 H new ATOM 0 HD2 TYR A 31 4.882 -13.313 -1.014 1.00 0.00 H new ATOM 0 HE1 TYR A 31 8.898 -15.097 1.196 1.00 0.00 H new ATOM 0 HE2 TYR A 31 4.657 -14.721 0.986 1.00 0.00 H new ATOM 0 HH TYR A 31 5.689 -15.887 2.550 1.00 0.00 H new ATOM 436 N GLU A 32 5.612 -12.690 -4.722 1.00 0.00 N ATOM 437 CA GLU A 32 4.829 -12.189 -5.846 1.00 0.00 C ATOM 438 C GLU A 32 3.572 -11.476 -5.357 1.00 0.00 C ATOM 439 O GLU A 32 3.356 -11.333 -4.155 1.00 0.00 O ATOM 440 CB GLU A 32 4.448 -13.338 -6.782 1.00 0.00 C ATOM 441 CG GLU A 32 5.495 -13.630 -7.844 1.00 0.00 C ATOM 442 CD GLU A 32 4.927 -14.381 -9.031 1.00 0.00 C ATOM 443 OE1 GLU A 32 4.315 -15.449 -8.821 1.00 0.00 O ATOM 444 OE2 GLU A 32 5.096 -13.903 -10.173 1.00 0.00 O ATOM 0 H GLU A 32 5.057 -12.983 -3.918 1.00 0.00 H new ATOM 0 HA GLU A 32 5.441 -11.473 -6.394 1.00 0.00 H new ATOM 0 HB2 GLU A 32 4.282 -14.238 -6.190 1.00 0.00 H new ATOM 0 HB3 GLU A 32 3.503 -13.099 -7.271 1.00 0.00 H new ATOM 0 HG2 GLU A 32 5.931 -12.692 -8.187 1.00 0.00 H new ATOM 0 HG3 GLU A 32 6.303 -14.214 -7.402 1.00 0.00 H new ATOM 451 N GLY A 33 2.746 -11.030 -6.299 1.00 0.00 N ATOM 452 CA GLY A 33 1.522 -10.337 -5.944 1.00 0.00 C ATOM 453 C GLY A 33 1.704 -8.833 -5.886 1.00 0.00 C ATOM 454 O GLY A 33 2.830 -8.338 -5.850 1.00 0.00 O ATOM 0 H GLY A 33 2.903 -11.136 -7.301 1.00 0.00 H new ATOM 0 HA2 GLY A 33 0.747 -10.578 -6.672 1.00 0.00 H new ATOM 0 HA3 GLY A 33 1.173 -10.695 -4.976 1.00 0.00 H new ATOM 458 N VAL A 34 0.592 -8.104 -5.877 1.00 0.00 N ATOM 459 CA VAL A 34 0.635 -6.648 -5.823 1.00 0.00 C ATOM 460 C VAL A 34 0.630 -6.153 -4.380 1.00 0.00 C ATOM 461 O VAL A 34 1.189 -5.101 -4.073 1.00 0.00 O ATOM 462 CB VAL A 34 -0.556 -6.021 -6.575 1.00 0.00 C ATOM 463 CG1 VAL A 34 -0.413 -4.509 -6.638 1.00 0.00 C ATOM 464 CG2 VAL A 34 -0.678 -6.612 -7.972 1.00 0.00 C ATOM 0 H VAL A 34 -0.348 -8.498 -5.906 1.00 0.00 H new ATOM 0 HA VAL A 34 1.562 -6.340 -6.308 1.00 0.00 H new ATOM 0 HB VAL A 34 -1.469 -6.253 -6.027 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -1.263 -4.085 -7.173 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -0.382 -4.104 -5.627 1.00 0.00 H new ATOM 0 HG13 VAL A 34 0.509 -4.252 -7.160 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -1.524 -6.157 -8.487 1.00 0.00 H new ATOM 0 HG22 VAL A 34 0.236 -6.415 -8.532 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -0.834 -7.688 -7.899 1.00 0.00 H new ATOM 474 N TYR A 35 -0.005 -6.919 -3.499 1.00 0.00 N ATOM 475 CA TYR A 35 -0.081 -6.558 -2.087 1.00 0.00 C ATOM 476 C TYR A 35 0.600 -7.611 -1.219 1.00 0.00 C ATOM 477 O TYR A 35 0.151 -7.902 -0.111 1.00 0.00 O ATOM 478 CB TYR A 35 -1.542 -6.396 -1.660 1.00 0.00 C ATOM 479 CG TYR A 35 -2.067 -4.984 -1.811 1.00 0.00 C ATOM 480 CD1 TYR A 35 -1.292 -3.888 -1.450 1.00 0.00 C ATOM 481 CD2 TYR A 35 -3.338 -4.747 -2.319 1.00 0.00 C ATOM 482 CE1 TYR A 35 -1.768 -2.598 -1.592 1.00 0.00 C ATOM 483 CE2 TYR A 35 -3.821 -3.461 -2.463 1.00 0.00 C ATOM 484 CZ TYR A 35 -3.033 -2.390 -2.098 1.00 0.00 C ATOM 485 OH TYR A 35 -3.511 -1.108 -2.240 1.00 0.00 O ATOM 0 H TYR A 35 -0.474 -7.793 -3.737 1.00 0.00 H new ATOM 0 HA TYR A 35 0.439 -5.610 -1.951 1.00 0.00 H new ATOM 0 HB2 TYR A 35 -2.161 -7.070 -2.252 1.00 0.00 H new ATOM 0 HB3 TYR A 35 -1.643 -6.702 -0.619 1.00 0.00 H new ATOM 0 HD1 TYR A 35 -0.301 -4.047 -1.052 1.00 0.00 H new ATOM 0 HD2 TYR A 35 -3.959 -5.583 -2.606 1.00 0.00 H new ATOM 0 HE1 TYR A 35 -1.152 -1.758 -1.308 1.00 0.00 H new ATOM 0 HE2 TYR A 35 -4.812 -3.295 -2.860 1.00 0.00 H new ATOM 0 HH TYR A 35 -2.758 -0.485 -2.313 1.00 0.00 H new ATOM 495 N CYS A 36 1.688 -8.181 -1.730 1.00 0.00 N ATOM 496 CA CYS A 36 2.431 -9.204 -0.999 1.00 0.00 C ATOM 497 C CYS A 36 1.495 -10.292 -0.483 1.00 0.00 C ATOM 498 O CYS A 36 1.046 -10.246 0.662 1.00 0.00 O ATOM 499 CB CYS A 36 3.193 -8.576 0.169 1.00 0.00 C ATOM 500 SG CYS A 36 4.530 -9.621 0.830 1.00 0.00 S ATOM 0 H CYS A 36 2.074 -7.953 -2.646 1.00 0.00 H new ATOM 0 HA CYS A 36 3.144 -9.659 -1.686 1.00 0.00 H new ATOM 0 HB2 CYS A 36 3.616 -7.625 -0.156 1.00 0.00 H new ATOM 0 HB3 CYS A 36 2.489 -8.354 0.971 1.00 0.00 H new ATOM 505 N GLU A 37 1.204 -11.267 -1.335 1.00 0.00 N ATOM 506 CA GLU A 37 0.318 -12.364 -0.964 1.00 0.00 C ATOM 507 C GLU A 37 0.572 -13.589 -1.841 1.00 0.00 C ATOM 508 O GLU A 37 0.609 -14.717 -1.349 1.00 0.00 O ATOM 509 CB GLU A 37 -1.144 -11.921 -1.078 1.00 0.00 C ATOM 510 CG GLU A 37 -2.146 -13.050 -0.890 1.00 0.00 C ATOM 511 CD GLU A 37 -2.150 -13.597 0.524 1.00 0.00 C ATOM 512 OE1 GLU A 37 -1.156 -14.243 0.914 1.00 0.00 O ATOM 513 OE2 GLU A 37 -3.150 -13.379 1.241 1.00 0.00 O ATOM 0 H GLU A 37 1.568 -11.321 -2.286 1.00 0.00 H new ATOM 0 HA GLU A 37 0.525 -12.639 0.070 1.00 0.00 H new ATOM 0 HB2 GLU A 37 -1.338 -11.148 -0.334 1.00 0.00 H new ATOM 0 HB3 GLU A 37 -1.301 -11.468 -2.057 1.00 0.00 H new ATOM 0 HG2 GLU A 37 -3.144 -12.690 -1.139 1.00 0.00 H new ATOM 0 HG3 GLU A 37 -1.915 -13.856 -1.587 1.00 0.00 H new ATOM 520 N ILE A 38 0.747 -13.361 -3.139 1.00 0.00 N ATOM 521 CA ILE A 38 0.997 -14.448 -4.078 1.00 0.00 C ATOM 522 C ILE A 38 2.496 -14.713 -4.210 1.00 0.00 C ATOM 523 O ILE A 38 3.225 -14.722 -3.220 1.00 0.00 O ATOM 524 CB ILE A 38 0.403 -14.139 -5.471 1.00 0.00 C ATOM 525 CG1 ILE A 38 -1.124 -14.085 -5.399 1.00 0.00 C ATOM 526 CG2 ILE A 38 0.847 -15.180 -6.491 1.00 0.00 C ATOM 527 CD1 ILE A 38 -1.652 -12.985 -4.505 1.00 0.00 C ATOM 0 H ILE A 38 0.720 -12.434 -3.564 1.00 0.00 H new ATOM 0 HA ILE A 38 0.507 -15.338 -3.682 1.00 0.00 H new ATOM 0 HB ILE A 38 0.773 -13.165 -5.791 1.00 0.00 H new ATOM 0 HG12 ILE A 38 -1.522 -13.946 -6.404 1.00 0.00 H new ATOM 0 HG13 ILE A 38 -1.496 -15.044 -5.039 1.00 0.00 H new ATOM 0 HG21 ILE A 38 0.417 -14.942 -7.464 1.00 0.00 H new ATOM 0 HG22 ILE A 38 1.935 -15.177 -6.564 1.00 0.00 H new ATOM 0 HG23 ILE A 38 0.508 -16.167 -6.175 1.00 0.00 H new ATOM 0 HD11 ILE A 38 -2.742 -13.009 -4.504 1.00 0.00 H new ATOM 0 HD12 ILE A 38 -1.285 -13.134 -3.490 1.00 0.00 H new ATOM 0 HD13 ILE A 38 -1.311 -12.019 -4.877 1.00 0.00 H new