USER MOD reduce.3.24.130724 H: found=0, std=0, add=315, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 315 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 1 THR N :NH3+ -155:sc= 0.236 (180deg=0.0633) USER MOD Single : A 1 THR OG1 : rot 180:sc= 0 USER MOD Single : A 2 THR OG1 : rot 179:sc= 1.3 USER MOD Single : A 6 SER OG : rot -21:sc= 0.539 USER MOD Single : A 11 SER OG : rot 61:sc= 1.23 USER MOD Single : A 12 ASN : amide:sc= -1.31 K(o=-1.3,f=-2.4!) USER MOD Single : A 14 ASN : amide:sc= -0.0508 K(o=-0.051,f=-2.5!) USER MOD Single : A 21 THR OG1 : rot 96:sc= -1.49! USER MOD Single : A 28 THR OG1 : rot 81:sc= 0.612 USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 THR OG1 : rot 157:sc= 1.25 USER MOD Single : A 39 THR OG1 : rot 58:sc= 0.115 USER MOD Single : A 44 TYR OH : rot 180:sc= 0 USER MOD Single : A 46 ASN : amide:sc= -0.528 K(o=-0.53,f=-2.3!) USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 -4.174 -3.005 7.488 1.00 0.00 N ATOM 2 CA THR A 1 -3.183 -3.804 6.743 1.00 0.00 C ATOM 3 C THR A 1 -3.042 -3.295 5.309 1.00 0.00 C ATOM 4 O THR A 1 -3.921 -3.513 4.473 1.00 0.00 O ATOM 5 CB THR A 1 -3.592 -5.290 6.715 1.00 0.00 C ATOM 6 OG1 THR A 1 -4.005 -5.706 8.024 1.00 0.00 O ATOM 7 CG2 THR A 1 -2.433 -6.157 6.246 1.00 0.00 C ATOM 0 H1 THR A 1 -3.968 -3.058 8.506 1.00 0.00 H new ATOM 0 H2 THR A 1 -4.126 -2.014 7.176 1.00 0.00 H new ATOM 0 H3 THR A 1 -5.128 -3.379 7.308 1.00 0.00 H new ATOM 0 HA THR A 1 -2.226 -3.703 7.254 1.00 0.00 H new ATOM 0 HB THR A 1 -4.421 -5.407 6.017 1.00 0.00 H new ATOM 0 HG1 THR A 1 -4.265 -6.650 8.000 1.00 0.00 H new ATOM 0 HG21 THR A 1 -2.742 -7.202 6.233 1.00 0.00 H new ATOM 0 HG22 THR A 1 -2.135 -5.854 5.242 1.00 0.00 H new ATOM 0 HG23 THR A 1 -1.590 -6.036 6.926 1.00 0.00 H new ATOM 17 N THR A 2 -1.947 -2.593 5.032 1.00 0.00 N ATOM 18 CA THR A 2 -1.688 -2.086 3.694 1.00 0.00 C ATOM 19 C THR A 2 -0.889 -3.096 2.878 1.00 0.00 C ATOM 20 O THR A 2 0.259 -3.408 3.199 1.00 0.00 O ATOM 21 CB THR A 2 -0.929 -0.746 3.738 1.00 0.00 C ATOM 22 OG1 THR A 2 -1.527 0.110 4.717 1.00 0.00 O ATOM 23 CG2 THR A 2 -0.963 -0.059 2.380 1.00 0.00 C ATOM 0 H THR A 2 -1.227 -2.364 5.717 1.00 0.00 H new ATOM 0 HA THR A 2 -2.655 -1.923 3.217 1.00 0.00 H new ATOM 0 HB THR A 2 0.110 -0.946 4.002 1.00 0.00 H new ATOM 0 HG1 THR A 2 -1.035 0.957 4.755 1.00 0.00 H new ATOM 0 HG21 THR A 2 -0.421 0.885 2.436 1.00 0.00 H new ATOM 0 HG22 THR A 2 -0.495 -0.703 1.635 1.00 0.00 H new ATOM 0 HG23 THR A 2 -1.997 0.133 2.095 1.00 0.00 H new ATOM 31 N CYS A 3 -1.503 -3.611 1.832 1.00 0.00 N ATOM 32 CA CYS A 3 -0.850 -4.575 0.967 1.00 0.00 C ATOM 33 C CYS A 3 -0.660 -3.999 -0.430 1.00 0.00 C ATOM 34 O CYS A 3 -1.500 -3.243 -0.918 1.00 0.00 O ATOM 35 CB CYS A 3 -1.670 -5.862 0.894 1.00 0.00 C ATOM 36 SG CYS A 3 -1.843 -6.720 2.496 1.00 0.00 S ATOM 0 H CYS A 3 -2.458 -3.377 1.559 1.00 0.00 H new ATOM 0 HA CYS A 3 0.130 -4.803 1.386 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -2.663 -5.628 0.509 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -1.203 -6.539 0.179 1.00 0.00 H new ATOM 41 N CYS A 4 0.446 -4.351 -1.066 1.00 0.00 N ATOM 42 CA CYS A 4 0.723 -3.892 -2.412 1.00 0.00 C ATOM 43 C CYS A 4 1.684 -4.852 -3.103 1.00 0.00 C ATOM 44 O CYS A 4 2.855 -4.941 -2.738 1.00 0.00 O ATOM 45 CB CYS A 4 1.316 -2.487 -2.377 1.00 0.00 C ATOM 46 SG CYS A 4 1.081 -1.548 -3.914 1.00 0.00 S ATOM 0 H CYS A 4 1.166 -4.954 -0.668 1.00 0.00 H new ATOM 0 HA CYS A 4 -0.211 -3.863 -2.974 1.00 0.00 H new ATOM 0 HB2 CYS A 4 0.865 -1.934 -1.553 1.00 0.00 H new ATOM 0 HB3 CYS A 4 2.383 -2.559 -2.167 1.00 0.00 H new ATOM 51 N PRO A 5 1.193 -5.587 -4.107 1.00 0.00 N ATOM 52 CA PRO A 5 1.960 -6.642 -4.771 1.00 0.00 C ATOM 53 C PRO A 5 2.870 -6.135 -5.889 1.00 0.00 C ATOM 54 O PRO A 5 2.924 -6.726 -6.969 1.00 0.00 O ATOM 55 CB PRO A 5 0.856 -7.522 -5.347 1.00 0.00 C ATOM 56 CG PRO A 5 -0.248 -6.577 -5.673 1.00 0.00 C ATOM 57 CD PRO A 5 -0.165 -5.454 -4.669 1.00 0.00 C ATOM 0 HA PRO A 5 2.644 -7.140 -4.084 1.00 0.00 H new ATOM 0 HB2 PRO A 5 1.197 -8.055 -6.235 1.00 0.00 H new ATOM 0 HB3 PRO A 5 0.534 -8.275 -4.628 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -0.145 -6.197 -6.689 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -1.215 -7.077 -5.616 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -0.309 -4.483 -5.142 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -0.929 -5.549 -3.897 1.00 0.00 H new ATOM 65 N SER A 6 3.600 -5.053 -5.638 1.00 0.00 N ATOM 66 CA SER A 6 4.512 -4.519 -6.618 1.00 0.00 C ATOM 67 C SER A 6 5.555 -3.677 -5.917 1.00 0.00 C ATOM 68 O SER A 6 5.218 -2.776 -5.148 1.00 0.00 O ATOM 69 CB SER A 6 3.771 -3.671 -7.655 1.00 0.00 C ATOM 70 OG SER A 6 2.707 -4.394 -8.247 1.00 0.00 O ATOM 0 H SER A 6 3.571 -4.535 -4.760 1.00 0.00 H new ATOM 0 HA SER A 6 4.991 -5.348 -7.140 1.00 0.00 H new ATOM 0 HB2 SER A 6 3.381 -2.771 -7.180 1.00 0.00 H new ATOM 0 HB3 SER A 6 4.468 -3.347 -8.428 1.00 0.00 H new ATOM 0 HG SER A 6 2.861 -5.355 -8.132 1.00 0.00 H new ATOM 76 N ILE A 7 6.811 -3.971 -6.183 1.00 0.00 N ATOM 77 CA ILE A 7 7.903 -3.217 -5.595 1.00 0.00 C ATOM 78 C ILE A 7 7.833 -1.798 -6.120 1.00 0.00 C ATOM 79 O ILE A 7 8.038 -0.833 -5.393 1.00 0.00 O ATOM 80 CB ILE A 7 9.291 -3.827 -5.930 1.00 0.00 C ATOM 81 CG1 ILE A 7 9.521 -5.150 -5.193 1.00 0.00 C ATOM 82 CG2 ILE A 7 10.409 -2.852 -5.579 1.00 0.00 C ATOM 83 CD1 ILE A 7 8.676 -6.312 -5.673 1.00 0.00 C ATOM 0 H ILE A 7 7.103 -4.727 -6.803 1.00 0.00 H new ATOM 0 HA ILE A 7 7.796 -3.244 -4.511 1.00 0.00 H new ATOM 0 HB ILE A 7 9.303 -4.022 -7.002 1.00 0.00 H new ATOM 0 HG12 ILE A 7 10.572 -5.422 -5.288 1.00 0.00 H new ATOM 0 HG13 ILE A 7 9.327 -4.995 -4.132 1.00 0.00 H new ATOM 0 HG21 ILE A 7 11.372 -3.300 -5.822 1.00 0.00 H new ATOM 0 HG22 ILE A 7 10.282 -1.932 -6.150 1.00 0.00 H new ATOM 0 HG23 ILE A 7 10.373 -2.625 -4.513 1.00 0.00 H new ATOM 0 HD11 ILE A 7 8.914 -7.201 -5.088 1.00 0.00 H new ATOM 0 HD12 ILE A 7 7.620 -6.069 -5.551 1.00 0.00 H new ATOM 0 HD13 ILE A 7 8.885 -6.504 -6.725 1.00 0.00 H new ATOM 95 N VAL A 8 7.458 -1.703 -7.383 1.00 0.00 N ATOM 96 CA VAL A 8 7.364 -0.425 -8.076 1.00 0.00 C ATOM 97 C VAL A 8 6.312 0.461 -7.411 1.00 0.00 C ATOM 98 O VAL A 8 6.492 1.674 -7.267 1.00 0.00 O ATOM 99 CB VAL A 8 7.003 -0.626 -9.562 1.00 0.00 C ATOM 100 CG1 VAL A 8 6.930 0.707 -10.291 1.00 0.00 C ATOM 101 CG2 VAL A 8 8.002 -1.556 -10.239 1.00 0.00 C ATOM 0 H VAL A 8 7.210 -2.507 -7.959 1.00 0.00 H new ATOM 0 HA VAL A 8 8.338 0.060 -8.016 1.00 0.00 H new ATOM 0 HB VAL A 8 6.018 -1.090 -9.609 1.00 0.00 H new ATOM 0 HG11 VAL A 8 6.674 0.536 -11.337 1.00 0.00 H new ATOM 0 HG12 VAL A 8 6.167 1.334 -9.828 1.00 0.00 H new ATOM 0 HG13 VAL A 8 7.896 1.208 -10.231 1.00 0.00 H new ATOM 0 HG21 VAL A 8 7.728 -1.684 -11.286 1.00 0.00 H new ATOM 0 HG22 VAL A 8 9.001 -1.125 -10.175 1.00 0.00 H new ATOM 0 HG23 VAL A 8 7.992 -2.525 -9.741 1.00 0.00 H new ATOM 111 N ALA A 9 5.220 -0.167 -6.993 1.00 0.00 N ATOM 112 CA ALA A 9 4.142 0.535 -6.318 1.00 0.00 C ATOM 113 C ALA A 9 4.557 0.900 -4.902 1.00 0.00 C ATOM 114 O ALA A 9 4.423 2.047 -4.485 1.00 0.00 O ATOM 115 CB ALA A 9 2.880 -0.310 -6.303 1.00 0.00 C ATOM 0 H ALA A 9 5.060 -1.167 -7.112 1.00 0.00 H new ATOM 0 HA ALA A 9 3.930 1.453 -6.866 1.00 0.00 H new ATOM 0 HB1 ALA A 9 2.084 0.233 -5.793 1.00 0.00 H new ATOM 0 HB2 ALA A 9 2.574 -0.525 -7.327 1.00 0.00 H new ATOM 0 HB3 ALA A 9 3.075 -1.245 -5.778 1.00 0.00 H new ATOM 121 N ARG A 10 5.063 -0.089 -4.171 1.00 0.00 N ATOM 122 CA ARG A 10 5.588 0.113 -2.846 1.00 0.00 C ATOM 123 C ARG A 10 6.599 1.263 -2.803 1.00 0.00 C ATOM 124 O ARG A 10 6.557 2.089 -1.896 1.00 0.00 O ATOM 125 CB ARG A 10 6.237 -1.181 -2.379 1.00 0.00 C ATOM 126 CG ARG A 10 6.620 -1.131 -0.928 1.00 0.00 C ATOM 127 CD ARG A 10 5.391 -1.281 -0.062 1.00 0.00 C ATOM 128 NE ARG A 10 5.320 -2.621 0.497 1.00 0.00 N ATOM 129 CZ ARG A 10 4.688 -2.944 1.621 1.00 0.00 C ATOM 130 NH1 ARG A 10 3.953 -2.043 2.263 1.00 0.00 N ATOM 131 NH2 ARG A 10 4.798 -4.173 2.109 1.00 0.00 N ATOM 0 H ARG A 10 5.116 -1.055 -4.493 1.00 0.00 H new ATOM 0 HA ARG A 10 4.768 0.386 -2.181 1.00 0.00 H new ATOM 0 HB2 ARG A 10 5.549 -2.011 -2.543 1.00 0.00 H new ATOM 0 HB3 ARG A 10 7.124 -1.379 -2.981 1.00 0.00 H new ATOM 0 HG2 ARG A 10 7.332 -1.926 -0.704 1.00 0.00 H new ATOM 0 HG3 ARG A 10 7.117 -0.186 -0.707 1.00 0.00 H new ATOM 0 HD2 ARG A 10 5.415 -0.546 0.743 1.00 0.00 H new ATOM 0 HD3 ARG A 10 4.497 -1.079 -0.652 1.00 0.00 H new ATOM 0 HE ARG A 10 5.790 -3.370 -0.011 1.00 0.00 H new ATOM 0 HH11 ARG A 10 3.870 -1.096 1.894 1.00 0.00 H new ATOM 0 HH12 ARG A 10 3.471 -2.298 3.125 1.00 0.00 H new ATOM 0 HH21 ARG A 10 5.366 -4.866 1.622 1.00 0.00 H new ATOM 0 HH22 ARG A 10 4.315 -4.425 2.971 1.00 0.00 H new ATOM 145 N SER A 11 7.490 1.319 -3.790 1.00 0.00 N ATOM 146 CA SER A 11 8.499 2.370 -3.848 1.00 0.00 C ATOM 147 C SER A 11 7.865 3.754 -3.768 1.00 0.00 C ATOM 148 O SER A 11 8.202 4.543 -2.888 1.00 0.00 O ATOM 149 CB SER A 11 9.331 2.257 -5.124 1.00 0.00 C ATOM 150 OG SER A 11 10.042 1.033 -5.165 1.00 0.00 O ATOM 0 H SER A 11 7.533 0.650 -4.558 1.00 0.00 H new ATOM 0 HA SER A 11 9.153 2.239 -2.986 1.00 0.00 H new ATOM 0 HB2 SER A 11 8.679 2.331 -5.994 1.00 0.00 H new ATOM 0 HB3 SER A 11 10.032 3.090 -5.179 1.00 0.00 H new ATOM 0 HG SER A 11 9.408 0.286 -5.149 1.00 0.00 H new ATOM 156 N ASN A 12 6.922 4.040 -4.659 1.00 0.00 N ATOM 157 CA ASN A 12 6.328 5.373 -4.704 1.00 0.00 C ATOM 158 C ASN A 12 5.328 5.553 -3.569 1.00 0.00 C ATOM 159 O ASN A 12 5.043 6.670 -3.145 1.00 0.00 O ATOM 160 CB ASN A 12 5.672 5.653 -6.061 1.00 0.00 C ATOM 161 CG ASN A 12 4.395 4.871 -6.306 1.00 0.00 C ATOM 162 OD1 ASN A 12 3.307 5.311 -5.943 1.00 0.00 O ATOM 163 ND2 ASN A 12 4.514 3.722 -6.952 1.00 0.00 N ATOM 0 H ASN A 12 6.557 3.382 -5.348 1.00 0.00 H new ATOM 0 HA ASN A 12 7.131 6.099 -4.574 1.00 0.00 H new ATOM 0 HB2 ASN A 12 5.452 6.718 -6.133 1.00 0.00 H new ATOM 0 HB3 ASN A 12 6.385 5.420 -6.852 1.00 0.00 H new ATOM 0 HD21 ASN A 12 3.684 3.168 -7.165 1.00 0.00 H new ATOM 0 HD22 ASN A 12 5.435 3.390 -7.237 1.00 0.00 H new ATOM 170 N PHE A 13 4.818 4.442 -3.074 1.00 0.00 N ATOM 171 CA PHE A 13 3.929 4.442 -1.917 1.00 0.00 C ATOM 172 C PHE A 13 4.660 4.911 -0.662 1.00 0.00 C ATOM 173 O PHE A 13 4.170 5.782 0.058 1.00 0.00 O ATOM 174 CB PHE A 13 3.342 3.041 -1.723 1.00 0.00 C ATOM 175 CG PHE A 13 2.704 2.827 -0.389 1.00 0.00 C ATOM 176 CD1 PHE A 13 1.540 3.488 -0.056 1.00 0.00 C ATOM 177 CD2 PHE A 13 3.274 1.965 0.535 1.00 0.00 C ATOM 178 CE1 PHE A 13 0.949 3.296 1.176 1.00 0.00 C ATOM 179 CE2 PHE A 13 2.690 1.770 1.768 1.00 0.00 C ATOM 180 CZ PHE A 13 1.524 2.435 2.089 1.00 0.00 C ATOM 0 H PHE A 13 5.004 3.515 -3.457 1.00 0.00 H new ATOM 0 HA PHE A 13 3.115 5.144 -2.097 1.00 0.00 H new ATOM 0 HB2 PHE A 13 2.602 2.858 -2.502 1.00 0.00 H new ATOM 0 HB3 PHE A 13 4.134 2.305 -1.857 1.00 0.00 H new ATOM 0 HD1 PHE A 13 1.087 4.163 -0.767 1.00 0.00 H new ATOM 0 HD2 PHE A 13 4.185 1.441 0.286 1.00 0.00 H new ATOM 0 HE1 PHE A 13 0.038 3.819 1.426 1.00 0.00 H new ATOM 0 HE2 PHE A 13 3.144 1.098 2.482 1.00 0.00 H new ATOM 0 HZ PHE A 13 1.062 2.282 3.053 1.00 0.00 H new ATOM 190 N ASN A 14 5.828 4.342 -0.406 1.00 0.00 N ATOM 191 CA ASN A 14 6.671 4.786 0.703 1.00 0.00 C ATOM 192 C ASN A 14 7.042 6.254 0.516 1.00 0.00 C ATOM 193 O ASN A 14 7.179 7.005 1.484 1.00 0.00 O ATOM 194 CB ASN A 14 7.940 3.928 0.800 1.00 0.00 C ATOM 195 CG ASN A 14 7.664 2.492 1.216 1.00 0.00 C ATOM 196 OD1 ASN A 14 6.579 1.957 0.987 1.00 0.00 O ATOM 197 ND2 ASN A 14 8.645 1.853 1.832 1.00 0.00 N ATOM 0 H ASN A 14 6.217 3.571 -0.949 1.00 0.00 H new ATOM 0 HA ASN A 14 6.111 4.673 1.631 1.00 0.00 H new ATOM 0 HB2 ASN A 14 8.445 3.929 -0.166 1.00 0.00 H new ATOM 0 HB3 ASN A 14 8.623 4.382 1.518 1.00 0.00 H new ATOM 0 HD21 ASN A 14 8.515 0.887 2.133 1.00 0.00 H new ATOM 0 HD22 ASN A 14 9.532 2.326 2.006 1.00 0.00 H new ATOM 204 N VAL A 15 7.179 6.657 -0.744 1.00 0.00 N ATOM 205 CA VAL A 15 7.480 8.041 -1.083 1.00 0.00 C ATOM 206 C VAL A 15 6.260 8.939 -0.857 1.00 0.00 C ATOM 207 O VAL A 15 6.404 10.134 -0.614 1.00 0.00 O ATOM 208 CB VAL A 15 7.957 8.177 -2.550 1.00 0.00 C ATOM 209 CG1 VAL A 15 8.166 9.635 -2.930 1.00 0.00 C ATOM 210 CG2 VAL A 15 9.241 7.395 -2.769 1.00 0.00 C ATOM 0 H VAL A 15 7.085 6.039 -1.550 1.00 0.00 H new ATOM 0 HA VAL A 15 8.287 8.362 -0.425 1.00 0.00 H new ATOM 0 HB VAL A 15 7.177 7.765 -3.190 1.00 0.00 H new ATOM 0 HG11 VAL A 15 8.501 9.697 -3.966 1.00 0.00 H new ATOM 0 HG12 VAL A 15 7.227 10.178 -2.819 1.00 0.00 H new ATOM 0 HG13 VAL A 15 8.920 10.076 -2.278 1.00 0.00 H new ATOM 0 HG21 VAL A 15 9.560 7.503 -3.806 1.00 0.00 H new ATOM 0 HG22 VAL A 15 10.018 7.779 -2.108 1.00 0.00 H new ATOM 0 HG23 VAL A 15 9.067 6.341 -2.551 1.00 0.00 H new ATOM 220 N CYS A 16 5.063 8.360 -0.889 1.00 0.00 N ATOM 221 CA CYS A 16 3.845 9.131 -0.728 1.00 0.00 C ATOM 222 C CYS A 16 3.525 9.280 0.758 1.00 0.00 C ATOM 223 O CYS A 16 2.505 9.825 1.143 1.00 0.00 O ATOM 224 CB CYS A 16 2.703 8.439 -1.481 1.00 0.00 C ATOM 225 SG CYS A 16 1.136 9.365 -1.509 1.00 0.00 S ATOM 0 H CYS A 16 4.916 7.360 -1.025 1.00 0.00 H new ATOM 0 HA CYS A 16 3.974 10.129 -1.146 1.00 0.00 H new ATOM 0 HB2 CYS A 16 3.021 8.259 -2.508 1.00 0.00 H new ATOM 0 HB3 CYS A 16 2.525 7.464 -1.026 1.00 0.00 H new ATOM 230 N ARG A 17 4.433 8.810 1.592 1.00 0.00 N ATOM 231 CA ARG A 17 4.280 8.917 3.038 1.00 0.00 C ATOM 232 C ARG A 17 5.225 9.977 3.561 1.00 0.00 C ATOM 233 O ARG A 17 5.008 10.568 4.617 1.00 0.00 O ATOM 234 CB ARG A 17 4.556 7.573 3.711 1.00 0.00 C ATOM 235 CG ARG A 17 3.505 6.527 3.393 1.00 0.00 C ATOM 236 CD ARG A 17 2.170 6.884 4.021 1.00 0.00 C ATOM 237 NE ARG A 17 2.127 6.538 5.442 1.00 0.00 N ATOM 238 CZ ARG A 17 1.807 7.384 6.415 1.00 0.00 C ATOM 239 NH1 ARG A 17 1.487 8.641 6.136 1.00 0.00 N ATOM 240 NH2 ARG A 17 1.786 6.960 7.668 1.00 0.00 N ATOM 0 H ARG A 17 5.291 8.347 1.294 1.00 0.00 H new ATOM 0 HA ARG A 17 3.254 9.202 3.270 1.00 0.00 H new ATOM 0 HB2 ARG A 17 5.533 7.207 3.394 1.00 0.00 H new ATOM 0 HB3 ARG A 17 4.604 7.716 4.791 1.00 0.00 H new ATOM 0 HG2 ARG A 17 3.390 6.439 2.313 1.00 0.00 H new ATOM 0 HG3 ARG A 17 3.834 5.554 3.759 1.00 0.00 H new ATOM 0 HD2 ARG A 17 1.986 7.952 3.901 1.00 0.00 H new ATOM 0 HD3 ARG A 17 1.370 6.362 3.496 1.00 0.00 H new ATOM 0 HE ARG A 17 2.359 5.580 5.704 1.00 0.00 H new ATOM 0 HH11 ARG A 17 1.485 8.964 5.169 1.00 0.00 H new ATOM 0 HH12 ARG A 17 1.243 9.284 6.889 1.00 0.00 H new ATOM 0 HH21 ARG A 17 2.015 5.989 7.882 1.00 0.00 H new ATOM 0 HH22 ARG A 17 1.541 7.604 8.420 1.00 0.00 H new ATOM 254 N LEU A 18 6.269 10.209 2.784 1.00 0.00 N ATOM 255 CA LEU A 18 7.246 11.244 3.057 1.00 0.00 C ATOM 256 C LEU A 18 6.596 12.643 3.173 1.00 0.00 C ATOM 257 O LEU A 18 6.879 13.361 4.133 1.00 0.00 O ATOM 258 CB LEU A 18 8.331 11.177 1.966 1.00 0.00 C ATOM 259 CG LEU A 18 8.685 12.480 1.256 1.00 0.00 C ATOM 260 CD1 LEU A 18 9.569 13.367 2.126 1.00 0.00 C ATOM 261 CD2 LEU A 18 9.376 12.184 -0.065 1.00 0.00 C ATOM 0 H LEU A 18 6.463 9.676 1.936 1.00 0.00 H new ATOM 0 HA LEU A 18 7.707 11.070 4.029 1.00 0.00 H new ATOM 0 HB2 LEU A 18 9.240 10.780 2.417 1.00 0.00 H new ATOM 0 HB3 LEU A 18 8.009 10.458 1.213 1.00 0.00 H new ATOM 0 HG LEU A 18 7.758 13.020 1.063 1.00 0.00 H new ATOM 0 HD11 LEU A 18 9.802 14.287 1.589 1.00 0.00 H new ATOM 0 HD12 LEU A 18 9.044 13.609 3.050 1.00 0.00 H new ATOM 0 HD13 LEU A 18 10.494 12.840 2.361 1.00 0.00 H new ATOM 0 HD21 LEU A 18 9.624 13.121 -0.564 1.00 0.00 H new ATOM 0 HD22 LEU A 18 10.289 11.619 0.121 1.00 0.00 H new ATOM 0 HD23 LEU A 18 8.711 11.600 -0.701 1.00 0.00 H new ATOM 273 N PRO A 19 5.706 13.063 2.234 1.00 0.00 N ATOM 274 CA PRO A 19 5.064 14.381 2.312 1.00 0.00 C ATOM 275 C PRO A 19 3.894 14.419 3.294 1.00 0.00 C ATOM 276 O PRO A 19 3.202 15.430 3.410 1.00 0.00 O ATOM 277 CB PRO A 19 4.575 14.619 0.889 1.00 0.00 C ATOM 278 CG PRO A 19 4.296 13.258 0.356 1.00 0.00 C ATOM 279 CD PRO A 19 5.278 12.331 1.022 1.00 0.00 C ATOM 0 HA PRO A 19 5.753 15.142 2.678 1.00 0.00 H new ATOM 0 HB2 PRO A 19 3.680 15.241 0.876 1.00 0.00 H new ATOM 0 HB3 PRO A 19 5.328 15.132 0.291 1.00 0.00 H new ATOM 0 HG2 PRO A 19 3.271 12.959 0.573 1.00 0.00 H new ATOM 0 HG3 PRO A 19 4.413 13.234 -0.727 1.00 0.00 H new ATOM 0 HD2 PRO A 19 4.816 11.377 1.276 1.00 0.00 H new ATOM 0 HD3 PRO A 19 6.124 12.112 0.370 1.00 0.00 H new ATOM 287 N GLY A 20 3.669 13.314 3.995 1.00 0.00 N ATOM 288 CA GLY A 20 2.635 13.272 5.011 1.00 0.00 C ATOM 289 C GLY A 20 1.275 12.866 4.474 1.00 0.00 C ATOM 290 O GLY A 20 0.251 13.149 5.097 1.00 0.00 O ATOM 0 H GLY A 20 4.187 12.443 3.877 1.00 0.00 H new ATOM 0 HA2 GLY A 20 2.932 12.572 5.792 1.00 0.00 H new ATOM 0 HA3 GLY A 20 2.554 14.254 5.477 1.00 0.00 H new ATOM 294 N THR A 21 1.256 12.208 3.324 1.00 0.00 N ATOM 295 CA THR A 21 0.033 11.720 2.746 1.00 0.00 C ATOM 296 C THR A 21 -0.345 10.413 3.415 1.00 0.00 C ATOM 297 O THR A 21 0.515 9.604 3.768 1.00 0.00 O ATOM 298 CB THR A 21 0.183 11.470 1.235 1.00 0.00 C ATOM 299 OG1 THR A 21 1.271 12.251 0.721 1.00 0.00 O ATOM 300 CG2 THR A 21 -1.087 11.831 0.473 1.00 0.00 C ATOM 0 H THR A 21 2.090 12.003 2.774 1.00 0.00 H new ATOM 0 HA THR A 21 -0.738 12.476 2.899 1.00 0.00 H new ATOM 0 HB THR A 21 0.377 10.407 1.096 1.00 0.00 H new ATOM 0 HG1 THR A 21 2.080 11.700 0.684 1.00 0.00 H new ATOM 0 HG21 THR A 21 -0.940 11.640 -0.590 1.00 0.00 H new ATOM 0 HG22 THR A 21 -1.916 11.225 0.839 1.00 0.00 H new ATOM 0 HG23 THR A 21 -1.314 12.886 0.624 1.00 0.00 H new ATOM 308 N PRO A 22 -1.629 10.219 3.623 1.00 0.00 N ATOM 309 CA PRO A 22 -2.165 8.995 4.184 1.00 0.00 C ATOM 310 C PRO A 22 -2.064 7.839 3.199 1.00 0.00 C ATOM 311 O PRO A 22 -2.416 7.976 2.027 1.00 0.00 O ATOM 312 CB PRO A 22 -3.629 9.338 4.463 1.00 0.00 C ATOM 313 CG PRO A 22 -3.945 10.467 3.541 1.00 0.00 C ATOM 314 CD PRO A 22 -2.656 11.210 3.330 1.00 0.00 C ATOM 0 HA PRO A 22 -1.622 8.672 5.072 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -4.277 8.482 4.275 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -3.775 9.626 5.504 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -4.341 10.098 2.595 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -4.705 11.120 3.971 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -2.572 11.583 2.309 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -2.579 12.073 3.992 1.00 0.00 H new ATOM 322 N GLU A 23 -1.532 6.727 3.684 1.00 0.00 N ATOM 323 CA GLU A 23 -1.523 5.457 2.954 1.00 0.00 C ATOM 324 C GLU A 23 -2.853 5.205 2.257 1.00 0.00 C ATOM 325 O GLU A 23 -2.881 4.655 1.163 1.00 0.00 O ATOM 326 CB GLU A 23 -1.234 4.306 3.920 1.00 0.00 C ATOM 327 CG GLU A 23 0.145 4.367 4.532 1.00 0.00 C ATOM 328 CD GLU A 23 0.367 3.319 5.594 1.00 0.00 C ATOM 329 OE1 GLU A 23 0.130 2.127 5.313 1.00 0.00 O ATOM 330 OE2 GLU A 23 0.781 3.692 6.711 1.00 0.00 O ATOM 0 H GLU A 23 -1.090 6.675 4.602 1.00 0.00 H new ATOM 0 HA GLU A 23 -0.743 5.514 2.195 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -1.978 4.315 4.717 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -1.346 3.360 3.390 1.00 0.00 H new ATOM 0 HG2 GLU A 23 0.891 4.244 3.746 1.00 0.00 H new ATOM 0 HG3 GLU A 23 0.300 5.355 4.966 1.00 0.00 H new ATOM 337 N ALA A 24 -3.944 5.611 2.900 1.00 0.00 N ATOM 338 CA ALA A 24 -5.274 5.517 2.307 1.00 0.00 C ATOM 339 C ALA A 24 -5.296 6.151 0.918 1.00 0.00 C ATOM 340 O ALA A 24 -5.708 5.518 -0.053 1.00 0.00 O ATOM 341 CB ALA A 24 -6.306 6.184 3.207 1.00 0.00 C ATOM 0 H ALA A 24 -3.932 6.011 3.838 1.00 0.00 H new ATOM 0 HA ALA A 24 -5.526 4.461 2.206 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -7.292 6.105 2.750 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -6.315 5.690 4.178 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -6.050 7.235 3.337 1.00 0.00 H new ATOM 347 N LEU A 25 -4.823 7.393 0.824 1.00 0.00 N ATOM 348 CA LEU A 25 -4.772 8.097 -0.447 1.00 0.00 C ATOM 349 C LEU A 25 -3.741 7.445 -1.370 1.00 0.00 C ATOM 350 O LEU A 25 -3.988 7.254 -2.559 1.00 0.00 O ATOM 351 CB LEU A 25 -4.417 9.568 -0.211 1.00 0.00 C ATOM 352 CG LEU A 25 -5.150 10.575 -1.099 1.00 0.00 C ATOM 353 CD1 LEU A 25 -4.839 11.997 -0.654 1.00 0.00 C ATOM 354 CD2 LEU A 25 -4.788 10.390 -2.566 1.00 0.00 C ATOM 0 H LEU A 25 -4.470 7.929 1.617 1.00 0.00 H new ATOM 0 HA LEU A 25 -5.750 8.041 -0.924 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -4.625 9.811 0.831 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -3.344 9.693 -0.360 1.00 0.00 H new ATOM 0 HG LEU A 25 -6.220 10.396 -0.994 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -5.367 12.703 -1.295 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -5.160 12.134 0.379 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -3.766 12.174 -0.726 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -5.326 11.121 -3.169 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -3.715 10.531 -2.697 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -5.063 9.385 -2.885 1.00 0.00 H new ATOM 366 N CYS A 26 -2.602 7.078 -0.798 1.00 0.00 N ATOM 367 CA CYS A 26 -1.497 6.507 -1.568 1.00 0.00 C ATOM 368 C CYS A 26 -1.719 5.019 -1.850 1.00 0.00 C ATOM 369 O CYS A 26 -0.805 4.314 -2.275 1.00 0.00 O ATOM 370 CB CYS A 26 -0.170 6.729 -0.827 1.00 0.00 C ATOM 371 SG CYS A 26 -0.006 8.403 -0.138 1.00 0.00 S ATOM 0 H CYS A 26 -2.416 7.165 0.201 1.00 0.00 H new ATOM 0 HA CYS A 26 -1.454 7.017 -2.530 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -0.086 6.001 -0.020 1.00 0.00 H new ATOM 0 HB3 CYS A 26 0.657 6.542 -1.512 1.00 0.00 H new ATOM 376 N ALA A 27 -2.933 4.549 -1.598 1.00 0.00 N ATOM 377 CA ALA A 27 -3.327 3.196 -1.957 1.00 0.00 C ATOM 378 C ALA A 27 -4.290 3.227 -3.123 1.00 0.00 C ATOM 379 O ALA A 27 -4.109 2.549 -4.134 1.00 0.00 O ATOM 380 CB ALA A 27 -3.953 2.486 -0.765 1.00 0.00 C ATOM 0 H ALA A 27 -3.667 5.091 -1.142 1.00 0.00 H new ATOM 0 HA ALA A 27 -2.437 2.641 -2.254 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -4.241 1.475 -1.054 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -3.231 2.439 0.050 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -4.836 3.035 -0.437 1.00 0.00 H new ATOM 386 N THR A 28 -5.268 4.081 -2.977 1.00 0.00 N ATOM 387 CA THR A 28 -6.375 4.194 -3.917 1.00 0.00 C ATOM 388 C THR A 28 -5.906 4.620 -5.312 1.00 0.00 C ATOM 389 O THR A 28 -6.506 4.246 -6.318 1.00 0.00 O ATOM 390 CB THR A 28 -7.417 5.203 -3.392 1.00 0.00 C ATOM 391 OG1 THR A 28 -7.765 4.882 -2.039 1.00 0.00 O ATOM 392 CG2 THR A 28 -8.671 5.194 -4.250 1.00 0.00 C ATOM 0 H THR A 28 -5.328 4.732 -2.194 1.00 0.00 H new ATOM 0 HA THR A 28 -6.827 3.206 -4.004 1.00 0.00 H new ATOM 0 HB THR A 28 -6.975 6.198 -3.436 1.00 0.00 H new ATOM 0 HG1 THR A 28 -7.083 5.239 -1.432 1.00 0.00 H new ATOM 0 HG21 THR A 28 -9.387 5.915 -3.855 1.00 0.00 H new ATOM 0 HG22 THR A 28 -8.413 5.462 -5.274 1.00 0.00 H new ATOM 0 HG23 THR A 28 -9.114 4.198 -4.236 1.00 0.00 H new ATOM 400 N TYR A 29 -4.820 5.378 -5.376 1.00 0.00 N ATOM 401 CA TYR A 29 -4.351 5.912 -6.646 1.00 0.00 C ATOM 402 C TYR A 29 -3.275 5.011 -7.226 1.00 0.00 C ATOM 403 O TYR A 29 -3.032 4.982 -8.432 1.00 0.00 O ATOM 404 CB TYR A 29 -3.797 7.324 -6.448 1.00 0.00 C ATOM 405 CG TYR A 29 -3.326 7.966 -7.729 1.00 0.00 C ATOM 406 CD1 TYR A 29 -4.152 8.005 -8.839 1.00 0.00 C ATOM 407 CD2 TYR A 29 -2.054 8.513 -7.834 1.00 0.00 C ATOM 408 CE1 TYR A 29 -3.731 8.577 -10.025 1.00 0.00 C ATOM 409 CE2 TYR A 29 -1.623 9.085 -9.016 1.00 0.00 C ATOM 410 CZ TYR A 29 -2.464 9.115 -10.106 1.00 0.00 C ATOM 411 OH TYR A 29 -2.034 9.679 -11.286 1.00 0.00 O ATOM 0 H TYR A 29 -4.251 5.635 -4.569 1.00 0.00 H new ATOM 0 HA TYR A 29 -5.190 5.954 -7.341 1.00 0.00 H new ATOM 0 HB2 TYR A 29 -4.568 7.950 -5.999 1.00 0.00 H new ATOM 0 HB3 TYR A 29 -2.967 7.285 -5.743 1.00 0.00 H new ATOM 0 HD1 TYR A 29 -5.143 7.581 -8.777 1.00 0.00 H new ATOM 0 HD2 TYR A 29 -1.393 8.491 -6.981 1.00 0.00 H new ATOM 0 HE1 TYR A 29 -4.389 8.602 -10.881 1.00 0.00 H new ATOM 0 HE2 TYR A 29 -0.631 9.507 -9.084 1.00 0.00 H new ATOM 0 HH TYR A 29 -1.119 10.013 -11.175 1.00 0.00 H new ATOM 421 N THR A 30 -2.662 4.259 -6.345 1.00 0.00 N ATOM 422 CA THR A 30 -1.492 3.468 -6.673 1.00 0.00 C ATOM 423 C THR A 30 -1.866 2.039 -7.077 1.00 0.00 C ATOM 424 O THR A 30 -1.269 1.462 -7.986 1.00 0.00 O ATOM 425 CB THR A 30 -0.549 3.429 -5.457 1.00 0.00 C ATOM 426 OG1 THR A 30 -0.481 4.727 -4.859 1.00 0.00 O ATOM 427 CG2 THR A 30 0.847 2.992 -5.847 1.00 0.00 C ATOM 0 H THR A 30 -2.959 4.175 -5.373 1.00 0.00 H new ATOM 0 HA THR A 30 -0.996 3.935 -7.524 1.00 0.00 H new ATOM 0 HB THR A 30 -0.951 2.705 -4.749 1.00 0.00 H new ATOM 0 HG1 THR A 30 -0.214 4.641 -3.920 1.00 0.00 H new ATOM 0 HG21 THR A 30 1.484 2.977 -4.963 1.00 0.00 H new ATOM 0 HG22 THR A 30 0.807 1.994 -6.283 1.00 0.00 H new ATOM 0 HG23 THR A 30 1.256 3.691 -6.577 1.00 0.00 H new ATOM 435 N GLY A 31 -2.854 1.475 -6.396 1.00 0.00 N ATOM 436 CA GLY A 31 -3.255 0.110 -6.668 1.00 0.00 C ATOM 437 C GLY A 31 -3.143 -0.754 -5.435 1.00 0.00 C ATOM 438 O GLY A 31 -3.733 -1.829 -5.364 1.00 0.00 O ATOM 0 H GLY A 31 -3.385 1.939 -5.659 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -4.283 0.097 -7.031 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -2.631 -0.303 -7.461 1.00 0.00 H new ATOM 442 N CYS A 32 -2.372 -0.280 -4.470 1.00 0.00 N ATOM 443 CA CYS A 32 -2.242 -0.953 -3.192 1.00 0.00 C ATOM 444 C CYS A 32 -3.580 -0.940 -2.462 1.00 0.00 C ATOM 445 O CYS A 32 -4.381 -0.024 -2.639 1.00 0.00 O ATOM 446 CB CYS A 32 -1.183 -0.245 -2.349 1.00 0.00 C ATOM 447 SG CYS A 32 0.317 0.222 -3.280 1.00 0.00 S ATOM 0 H CYS A 32 -1.823 0.576 -4.551 1.00 0.00 H new ATOM 0 HA CYS A 32 -1.939 -1.987 -3.357 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -1.621 0.652 -1.912 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -0.897 -0.895 -1.522 1.00 0.00 H new ATOM 452 N ILE A 33 -3.827 -1.943 -1.645 1.00 0.00 N ATOM 453 CA ILE A 33 -5.100 -2.038 -0.955 1.00 0.00 C ATOM 454 C ILE A 33 -4.914 -2.082 0.555 1.00 0.00 C ATOM 455 O ILE A 33 -3.904 -2.576 1.057 1.00 0.00 O ATOM 456 CB ILE A 33 -5.910 -3.276 -1.411 1.00 0.00 C ATOM 457 CG1 ILE A 33 -5.092 -4.562 -1.234 1.00 0.00 C ATOM 458 CG2 ILE A 33 -6.355 -3.117 -2.859 1.00 0.00 C ATOM 459 CD1 ILE A 33 -5.864 -5.824 -1.563 1.00 0.00 C ATOM 0 H ILE A 33 -3.171 -2.698 -1.443 1.00 0.00 H new ATOM 0 HA ILE A 33 -5.660 -1.140 -1.216 1.00 0.00 H new ATOM 0 HB ILE A 33 -6.798 -3.353 -0.783 1.00 0.00 H new ATOM 0 HG12 ILE A 33 -4.208 -4.511 -1.870 1.00 0.00 H new ATOM 0 HG13 ILE A 33 -4.740 -4.620 -0.204 1.00 0.00 H new ATOM 0 HG21 ILE A 33 -6.923 -3.996 -3.164 1.00 0.00 H new ATOM 0 HG22 ILE A 33 -6.982 -2.230 -2.952 1.00 0.00 H new ATOM 0 HG23 ILE A 33 -5.479 -3.011 -3.499 1.00 0.00 H new ATOM 0 HD11 ILE A 33 -5.222 -6.692 -1.415 1.00 0.00 H new ATOM 0 HD12 ILE A 33 -6.733 -5.900 -0.910 1.00 0.00 H new ATOM 0 HD13 ILE A 33 -6.193 -5.789 -2.602 1.00 0.00 H new ATOM 471 N ILE A 34 -5.889 -1.549 1.272 1.00 0.00 N ATOM 472 CA ILE A 34 -5.881 -1.593 2.722 1.00 0.00 C ATOM 473 C ILE A 34 -6.984 -2.510 3.215 1.00 0.00 C ATOM 474 O ILE A 34 -8.169 -2.210 3.081 1.00 0.00 O ATOM 475 CB ILE A 34 -6.059 -0.193 3.338 1.00 0.00 C ATOM 476 CG1 ILE A 34 -4.890 0.710 2.937 1.00 0.00 C ATOM 477 CG2 ILE A 34 -6.166 -0.286 4.853 1.00 0.00 C ATOM 478 CD1 ILE A 34 -5.012 2.121 3.463 1.00 0.00 C ATOM 0 H ILE A 34 -6.700 -1.079 0.870 1.00 0.00 H new ATOM 0 HA ILE A 34 -4.910 -1.976 3.036 1.00 0.00 H new ATOM 0 HB ILE A 34 -6.983 0.241 2.957 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -3.961 0.273 3.303 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -4.821 0.741 1.850 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -6.291 0.713 5.271 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -7.025 -0.901 5.120 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -5.258 -0.736 5.255 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -4.150 2.705 3.141 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -5.924 2.576 3.076 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -5.051 2.101 4.552 1.00 0.00 H new ATOM 490 N ILE A 35 -6.582 -3.634 3.765 1.00 0.00 N ATOM 491 CA ILE A 35 -7.520 -4.633 4.239 1.00 0.00 C ATOM 492 C ILE A 35 -7.541 -4.680 5.763 1.00 0.00 C ATOM 493 O ILE A 35 -6.490 -4.753 6.405 1.00 0.00 O ATOM 494 CB ILE A 35 -7.183 -6.025 3.663 1.00 0.00 C ATOM 495 CG1 ILE A 35 -5.677 -6.313 3.779 1.00 0.00 C ATOM 496 CG2 ILE A 35 -7.633 -6.105 2.212 1.00 0.00 C ATOM 497 CD1 ILE A 35 -5.248 -7.626 3.152 1.00 0.00 C ATOM 0 H ILE A 35 -5.602 -3.883 3.897 1.00 0.00 H new ATOM 0 HA ILE A 35 -8.513 -4.349 3.890 1.00 0.00 H new ATOM 0 HB ILE A 35 -7.715 -6.781 4.240 1.00 0.00 H new ATOM 0 HG12 ILE A 35 -5.125 -5.500 3.307 1.00 0.00 H new ATOM 0 HG13 ILE A 35 -5.399 -6.318 4.833 1.00 0.00 H new ATOM 0 HG21 ILE A 35 -7.393 -7.089 1.810 1.00 0.00 H new ATOM 0 HG22 ILE A 35 -8.709 -5.943 2.155 1.00 0.00 H new ATOM 0 HG23 ILE A 35 -7.120 -5.340 1.629 1.00 0.00 H new ATOM 0 HD11 ILE A 35 -4.173 -7.754 3.276 1.00 0.00 H new ATOM 0 HD12 ILE A 35 -5.770 -8.450 3.639 1.00 0.00 H new ATOM 0 HD13 ILE A 35 -5.492 -7.619 2.090 1.00 0.00 H new ATOM 509 N PRO A 36 -8.740 -4.614 6.364 1.00 0.00 N ATOM 510 CA PRO A 36 -8.889 -4.608 7.820 1.00 0.00 C ATOM 511 C PRO A 36 -8.546 -5.956 8.453 1.00 0.00 C ATOM 512 O PRO A 36 -8.036 -6.013 9.570 1.00 0.00 O ATOM 513 CB PRO A 36 -10.365 -4.270 8.029 1.00 0.00 C ATOM 514 CG PRO A 36 -11.043 -4.705 6.776 1.00 0.00 C ATOM 515 CD PRO A 36 -10.041 -4.517 5.671 1.00 0.00 C ATOM 0 HA PRO A 36 -8.208 -3.900 8.293 1.00 0.00 H new ATOM 0 HB2 PRO A 36 -10.770 -4.790 8.897 1.00 0.00 H new ATOM 0 HB3 PRO A 36 -10.504 -3.203 8.203 1.00 0.00 H new ATOM 0 HG2 PRO A 36 -11.357 -5.747 6.844 1.00 0.00 H new ATOM 0 HG3 PRO A 36 -11.940 -4.113 6.593 1.00 0.00 H new ATOM 0 HD2 PRO A 36 -10.144 -5.282 4.902 1.00 0.00 H new ATOM 0 HD3 PRO A 36 -10.163 -3.552 5.179 1.00 0.00 H new ATOM 523 N GLY A 37 -8.815 -7.030 7.725 1.00 0.00 N ATOM 524 CA GLY A 37 -8.554 -8.360 8.231 1.00 0.00 C ATOM 525 C GLY A 37 -8.326 -9.342 7.113 1.00 0.00 C ATOM 526 O GLY A 37 -9.227 -9.598 6.313 1.00 0.00 O ATOM 0 H GLY A 37 -9.212 -7.002 6.786 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -7.679 -8.338 8.881 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -9.395 -8.690 8.840 1.00 0.00 H new ATOM 530 N ALA A 38 -7.131 -9.905 7.095 1.00 0.00 N ATOM 531 CA ALA A 38 -6.650 -10.748 6.016 1.00 0.00 C ATOM 532 C ALA A 38 -5.159 -10.902 6.159 1.00 0.00 C ATOM 533 O ALA A 38 -4.408 -9.970 5.876 1.00 0.00 O ATOM 534 CB ALA A 38 -6.984 -10.166 4.646 1.00 0.00 C ATOM 0 H ALA A 38 -6.453 -9.786 7.848 1.00 0.00 H new ATOM 0 HA ALA A 38 -7.145 -11.717 6.083 1.00 0.00 H new ATOM 0 HB1 ALA A 38 -6.606 -10.828 3.867 1.00 0.00 H new ATOM 0 HB2 ALA A 38 -8.065 -10.068 4.546 1.00 0.00 H new ATOM 0 HB3 ALA A 38 -6.520 -9.185 4.545 1.00 0.00 H new ATOM 540 N THR A 39 -4.750 -12.046 6.676 1.00 0.00 N ATOM 541 CA THR A 39 -3.364 -12.412 6.734 1.00 0.00 C ATOM 542 C THR A 39 -2.728 -12.308 5.349 1.00 0.00 C ATOM 543 O THR A 39 -2.829 -13.219 4.527 1.00 0.00 O ATOM 544 CB THR A 39 -3.232 -13.834 7.286 1.00 0.00 C ATOM 545 OG1 THR A 39 -4.462 -14.548 7.105 1.00 0.00 O ATOM 546 CG2 THR A 39 -2.844 -13.822 8.756 1.00 0.00 C ATOM 0 H THR A 39 -5.381 -12.745 7.067 1.00 0.00 H new ATOM 0 HA THR A 39 -2.839 -11.726 7.399 1.00 0.00 H new ATOM 0 HB THR A 39 -2.439 -14.339 6.734 1.00 0.00 H new ATOM 0 HG1 THR A 39 -4.697 -14.558 6.154 1.00 0.00 H new ATOM 0 HG21 THR A 39 -2.758 -14.847 9.118 1.00 0.00 H new ATOM 0 HG22 THR A 39 -1.887 -13.314 8.876 1.00 0.00 H new ATOM 0 HG23 THR A 39 -3.608 -13.297 9.330 1.00 0.00 H new ATOM 554 N CYS A 40 -2.126 -11.157 5.104 1.00 0.00 N ATOM 555 CA CYS A 40 -1.541 -10.816 3.813 1.00 0.00 C ATOM 556 C CYS A 40 -0.348 -11.714 3.488 1.00 0.00 C ATOM 557 O CYS A 40 0.635 -11.743 4.229 1.00 0.00 O ATOM 558 CB CYS A 40 -1.109 -9.345 3.830 1.00 0.00 C ATOM 559 SG CYS A 40 -1.013 -8.552 2.186 1.00 0.00 S ATOM 0 H CYS A 40 -2.027 -10.421 5.804 1.00 0.00 H new ATOM 0 HA CYS A 40 -2.291 -10.972 3.037 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -1.809 -8.783 4.448 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -0.133 -9.274 4.309 1.00 0.00 H new ATOM 564 N PRO A 41 -0.421 -12.454 2.368 1.00 0.00 N ATOM 565 CA PRO A 41 0.651 -13.356 1.943 1.00 0.00 C ATOM 566 C PRO A 41 1.844 -12.607 1.350 1.00 0.00 C ATOM 567 O PRO A 41 1.770 -11.404 1.078 1.00 0.00 O ATOM 568 CB PRO A 41 -0.022 -14.229 0.886 1.00 0.00 C ATOM 569 CG PRO A 41 -1.104 -13.378 0.320 1.00 0.00 C ATOM 570 CD PRO A 41 -1.555 -12.464 1.428 1.00 0.00 C ATOM 0 HA PRO A 41 1.066 -13.921 2.778 1.00 0.00 H new ATOM 0 HB2 PRO A 41 0.686 -14.533 0.115 1.00 0.00 H new ATOM 0 HB3 PRO A 41 -0.426 -15.141 1.325 1.00 0.00 H new ATOM 0 HG2 PRO A 41 -0.740 -12.804 -0.532 1.00 0.00 H new ATOM 0 HG3 PRO A 41 -1.931 -13.990 -0.038 1.00 0.00 H new ATOM 0 HD2 PRO A 41 -1.773 -11.463 1.055 1.00 0.00 H new ATOM 0 HD3 PRO A 41 -2.464 -12.832 1.904 1.00 0.00 H new ATOM 578 N GLY A 42 2.932 -13.330 1.127 1.00 0.00 N ATOM 579 CA GLY A 42 4.172 -12.715 0.691 1.00 0.00 C ATOM 580 C GLY A 42 4.234 -12.440 -0.801 1.00 0.00 C ATOM 581 O GLY A 42 5.322 -12.299 -1.361 1.00 0.00 O ATOM 0 H GLY A 42 2.979 -14.342 1.241 1.00 0.00 H new ATOM 0 HA2 GLY A 42 4.309 -11.777 1.229 1.00 0.00 H new ATOM 0 HA3 GLY A 42 5.004 -13.364 0.965 1.00 0.00 H new ATOM 585 N ASP A 43 3.084 -12.375 -1.456 1.00 0.00 N ATOM 586 CA ASP A 43 3.035 -11.995 -2.859 1.00 0.00 C ATOM 587 C ASP A 43 2.205 -10.732 -3.012 1.00 0.00 C ATOM 588 O ASP A 43 2.201 -10.096 -4.062 1.00 0.00 O ATOM 589 CB ASP A 43 2.447 -13.124 -3.719 1.00 0.00 C ATOM 590 CG ASP A 43 0.984 -13.397 -3.422 1.00 0.00 C ATOM 591 OD1 ASP A 43 0.629 -13.514 -2.231 1.00 0.00 O ATOM 592 OD2 ASP A 43 0.189 -13.496 -4.380 1.00 0.00 O ATOM 0 H ASP A 43 2.176 -12.580 -1.040 1.00 0.00 H new ATOM 0 HA ASP A 43 4.052 -11.808 -3.204 1.00 0.00 H new ATOM 0 HB2 ASP A 43 2.556 -12.865 -4.772 1.00 0.00 H new ATOM 0 HB3 ASP A 43 3.022 -14.035 -3.554 1.00 0.00 H new ATOM 597 N TYR A 44 1.511 -10.371 -1.938 1.00 0.00 N ATOM 598 CA TYR A 44 0.664 -9.191 -1.932 1.00 0.00 C ATOM 599 C TYR A 44 1.208 -8.144 -0.980 1.00 0.00 C ATOM 600 O TYR A 44 0.636 -7.070 -0.836 1.00 0.00 O ATOM 601 CB TYR A 44 -0.764 -9.558 -1.528 1.00 0.00 C ATOM 602 CG TYR A 44 -1.471 -10.418 -2.541 1.00 0.00 C ATOM 603 CD1 TYR A 44 -1.182 -10.301 -3.889 1.00 0.00 C ATOM 604 CD2 TYR A 44 -2.428 -11.340 -2.150 1.00 0.00 C ATOM 605 CE1 TYR A 44 -1.824 -11.078 -4.828 1.00 0.00 C ATOM 606 CE2 TYR A 44 -3.079 -12.125 -3.081 1.00 0.00 C ATOM 607 CZ TYR A 44 -2.776 -11.989 -4.420 1.00 0.00 C ATOM 608 OH TYR A 44 -3.419 -12.772 -5.347 1.00 0.00 O ATOM 0 H TYR A 44 1.521 -10.885 -1.057 1.00 0.00 H new ATOM 0 HA TYR A 44 0.655 -8.780 -2.941 1.00 0.00 H new ATOM 0 HB2 TYR A 44 -0.740 -10.081 -0.572 1.00 0.00 H new ATOM 0 HB3 TYR A 44 -1.337 -8.643 -1.376 1.00 0.00 H new ATOM 0 HD1 TYR A 44 -0.439 -9.587 -4.211 1.00 0.00 H new ATOM 0 HD2 TYR A 44 -2.668 -11.446 -1.102 1.00 0.00 H new ATOM 0 HE1 TYR A 44 -1.584 -10.975 -5.876 1.00 0.00 H new ATOM 0 HE2 TYR A 44 -3.822 -12.842 -2.763 1.00 0.00 H new ATOM 0 HH TYR A 44 -4.058 -13.360 -4.892 1.00 0.00 H new ATOM 618 N ALA A 45 2.314 -8.456 -0.340 1.00 0.00 N ATOM 619 CA ALA A 45 2.896 -7.558 0.635 1.00 0.00 C ATOM 620 C ALA A 45 4.396 -7.468 0.442 1.00 0.00 C ATOM 621 O ALA A 45 5.171 -7.913 1.288 1.00 0.00 O ATOM 622 CB ALA A 45 2.567 -8.003 2.051 1.00 0.00 C ATOM 0 H ALA A 45 2.829 -9.326 -0.477 1.00 0.00 H new ATOM 0 HA ALA A 45 2.465 -6.568 0.484 1.00 0.00 H new ATOM 0 HB1 ALA A 45 3.016 -7.311 2.763 1.00 0.00 H new ATOM 0 HB2 ALA A 45 1.486 -8.013 2.187 1.00 0.00 H new ATOM 0 HB3 ALA A 45 2.963 -9.005 2.219 1.00 0.00 H new ATOM 628 N ASN A 46 4.796 -6.928 -0.699 1.00 0.00 N ATOM 629 CA ASN A 46 6.205 -6.693 -0.976 1.00 0.00 C ATOM 630 C ASN A 46 6.660 -5.445 -0.240 1.00 0.00 C ATOM 631 O ASN A 46 6.906 -5.528 0.978 1.00 0.00 O ATOM 632 CB ASN A 46 6.452 -6.520 -2.479 1.00 0.00 C ATOM 633 CG ASN A 46 6.001 -7.716 -3.296 1.00 0.00 C ATOM 634 OD1 ASN A 46 4.860 -7.772 -3.756 1.00 0.00 O ATOM 635 ND2 ASN A 46 6.891 -8.677 -3.486 1.00 0.00 N ATOM 636 OXT ASN A 46 6.725 -4.376 -0.874 1.00 0.00 O ATOM 0 H ASN A 46 4.165 -6.644 -1.448 1.00 0.00 H new ATOM 0 HA ASN A 46 6.773 -7.558 -0.634 1.00 0.00 H new ATOM 0 HB2 ASN A 46 5.927 -5.630 -2.828 1.00 0.00 H new ATOM 0 HB3 ASN A 46 7.515 -6.351 -2.650 1.00 0.00 H new ATOM 0 HD21 ASN A 46 6.642 -9.503 -4.031 1.00 0.00 H new ATOM 0 HD22 ASN A 46 7.826 -8.592 -3.088 1.00 0.00 H new