USER MOD reduce.3.24.130724 H: found=0, std=0, add=480, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 481 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 5 GLN : amide:sc= -0.566 X(o=-0.57,f=-0.37) USER MOD Single : A 8 LYS NZ :NH3+ 158:sc= -0.0439 (180deg=-0.324) USER MOD Single : A 12 SER OG : rot 180:sc= -0.264 USER MOD Single : A 26 ASN : amide:sc= -3.23! C(o=-3.2!,f=-8.9!) USER MOD Single : A 29 HIS : no HD1:sc= -5.68! K(o=-5.7!,f=-5) USER MOD Single : A 32 SER OG : rot -110:sc= 0.655 USER MOD Single : A 35 SER OG : rot 180:sc= 0 USER MOD Single : A 37 GLN : amide:sc= -2.43 X(o=-2.4,f=-2.1!) USER MOD Single : A 38 GLN : amide:sc= -7.11! C(o=-7.1!,f=-2.9!) USER MOD Single : A 50 GLN : amide:sc= -2.97 K(o=-3,f=-0.29) USER MOD Single : A 55 TYR OH : rot 180:sc= 0 USER MOD Single : A 58 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 29 N ALA A 3 10.008 5.360 -3.777 1.00 0.00 N ATOM 30 CA ALA A 3 9.774 3.983 -3.399 1.00 0.00 C ATOM 31 C ALA A 3 10.351 3.722 -2.021 1.00 0.00 C ATOM 32 O ALA A 3 11.419 3.133 -1.877 1.00 0.00 O ATOM 33 CB ALA A 3 10.382 3.047 -4.412 1.00 0.00 C ATOM 0 HA ALA A 3 8.699 3.803 -3.371 1.00 0.00 H new ATOM 0 HB1 ALA A 3 10.196 2.016 -4.112 1.00 0.00 H new ATOM 0 HB2 ALA A 3 9.933 3.227 -5.389 1.00 0.00 H new ATOM 0 HB3 ALA A 3 11.457 3.221 -4.469 1.00 0.00 H new ATOM 39 N VAL A 4 9.636 4.171 -1.010 1.00 0.00 N ATOM 40 CA VAL A 4 10.096 4.058 0.363 1.00 0.00 C ATOM 41 C VAL A 4 9.280 3.017 1.110 1.00 0.00 C ATOM 42 O VAL A 4 8.063 2.935 0.946 1.00 0.00 O ATOM 43 CB VAL A 4 9.994 5.411 1.091 1.00 0.00 C ATOM 44 CG1 VAL A 4 10.639 5.350 2.467 1.00 0.00 C ATOM 45 CG2 VAL A 4 10.613 6.510 0.247 1.00 0.00 C ATOM 0 H VAL A 4 8.727 4.621 -1.113 1.00 0.00 H new ATOM 0 HA VAL A 4 11.141 3.750 0.341 1.00 0.00 H new ATOM 0 HB VAL A 4 8.938 5.640 1.237 1.00 0.00 H new ATOM 0 HG11 VAL A 4 10.550 6.321 2.954 1.00 0.00 H new ATOM 0 HG12 VAL A 4 10.137 4.594 3.071 1.00 0.00 H new ATOM 0 HG13 VAL A 4 11.693 5.091 2.364 1.00 0.00 H new ATOM 0 HG21 VAL A 4 10.534 7.461 0.773 1.00 0.00 H new ATOM 0 HG22 VAL A 4 11.663 6.282 0.066 1.00 0.00 H new ATOM 0 HG23 VAL A 4 10.087 6.578 -0.705 1.00 0.00 H new ATOM 55 N GLN A 5 9.963 2.205 1.899 1.00 0.00 N ATOM 56 CA GLN A 5 9.321 1.159 2.670 1.00 0.00 C ATOM 57 C GLN A 5 8.329 1.773 3.643 1.00 0.00 C ATOM 58 O GLN A 5 8.712 2.419 4.614 1.00 0.00 O ATOM 59 CB GLN A 5 10.389 0.367 3.439 1.00 0.00 C ATOM 60 CG GLN A 5 10.018 -1.075 3.768 1.00 0.00 C ATOM 61 CD GLN A 5 8.827 -1.201 4.693 1.00 0.00 C ATOM 62 OE1 GLN A 5 8.966 -1.188 5.914 1.00 0.00 O ATOM 63 NE2 GLN A 5 7.650 -1.349 4.115 1.00 0.00 N ATOM 0 H GLN A 5 10.974 2.253 2.022 1.00 0.00 H new ATOM 0 HA GLN A 5 8.786 0.487 1.999 1.00 0.00 H new ATOM 0 HB2 GLN A 5 11.308 0.364 2.853 1.00 0.00 H new ATOM 0 HB3 GLN A 5 10.606 0.891 4.370 1.00 0.00 H new ATOM 0 HG2 GLN A 5 9.804 -1.606 2.841 1.00 0.00 H new ATOM 0 HG3 GLN A 5 10.876 -1.566 4.226 1.00 0.00 H new ATOM 0 HE21 GLN A 5 7.579 -1.354 3.098 1.00 0.00 H new ATOM 0 HE22 GLN A 5 6.812 -1.458 4.686 1.00 0.00 H new ATOM 72 N VAL A 6 7.059 1.567 3.365 1.00 0.00 N ATOM 73 CA VAL A 6 6.005 2.007 4.254 1.00 0.00 C ATOM 74 C VAL A 6 4.848 1.040 4.183 1.00 0.00 C ATOM 75 O VAL A 6 4.049 0.914 5.104 1.00 0.00 O ATOM 76 CB VAL A 6 5.513 3.432 3.906 1.00 0.00 C ATOM 77 CG1 VAL A 6 4.634 3.432 2.668 1.00 0.00 C ATOM 78 CG2 VAL A 6 4.768 4.030 5.088 1.00 0.00 C ATOM 0 H VAL A 6 6.730 1.094 2.523 1.00 0.00 H new ATOM 0 HA VAL A 6 6.411 2.034 5.265 1.00 0.00 H new ATOM 0 HB VAL A 6 6.387 4.046 3.688 1.00 0.00 H new ATOM 0 HG11 VAL A 6 4.307 4.450 2.454 1.00 0.00 H new ATOM 0 HG12 VAL A 6 5.200 3.047 1.820 1.00 0.00 H new ATOM 0 HG13 VAL A 6 3.763 2.800 2.840 1.00 0.00 H new ATOM 0 HG21 VAL A 6 4.426 5.033 4.833 1.00 0.00 H new ATOM 0 HG22 VAL A 6 3.909 3.404 5.331 1.00 0.00 H new ATOM 0 HG23 VAL A 6 5.434 4.082 5.949 1.00 0.00 H new ATOM 88 N LEU A 7 4.780 0.323 3.095 1.00 0.00 N ATOM 89 CA LEU A 7 3.670 -0.535 2.855 1.00 0.00 C ATOM 90 C LEU A 7 4.181 -1.963 2.792 1.00 0.00 C ATOM 91 O LEU A 7 5.365 -2.171 2.570 1.00 0.00 O ATOM 92 CB LEU A 7 2.995 -0.074 1.557 1.00 0.00 C ATOM 93 CG LEU A 7 1.482 -0.314 1.491 1.00 0.00 C ATOM 94 CD1 LEU A 7 0.868 0.366 0.292 1.00 0.00 C ATOM 95 CD2 LEU A 7 1.133 -1.779 1.463 1.00 0.00 C ATOM 0 H LEU A 7 5.488 0.321 2.361 1.00 0.00 H new ATOM 0 HA LEU A 7 2.924 -0.494 3.648 1.00 0.00 H new ATOM 0 HB2 LEU A 7 3.184 0.991 1.426 1.00 0.00 H new ATOM 0 HB3 LEU A 7 3.466 -0.587 0.719 1.00 0.00 H new ATOM 0 HG LEU A 7 1.070 0.119 2.403 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -0.205 0.176 0.276 1.00 0.00 H new ATOM 0 HD12 LEU A 7 1.045 1.440 0.352 1.00 0.00 H new ATOM 0 HD13 LEU A 7 1.320 -0.026 -0.619 1.00 0.00 H new ATOM 0 HD21 LEU A 7 0.050 -1.894 1.416 1.00 0.00 H new ATOM 0 HD22 LEU A 7 1.586 -2.244 0.587 1.00 0.00 H new ATOM 0 HD23 LEU A 7 1.510 -2.260 2.365 1.00 0.00 H new ATOM 107 N LYS A 8 3.332 -2.932 3.089 1.00 0.00 N ATOM 108 CA LYS A 8 3.688 -4.317 2.939 1.00 0.00 C ATOM 109 C LYS A 8 2.447 -5.158 2.765 1.00 0.00 C ATOM 110 O LYS A 8 1.372 -4.827 3.268 1.00 0.00 O ATOM 111 CB LYS A 8 4.520 -4.829 4.120 1.00 0.00 C ATOM 112 CG LYS A 8 3.892 -4.684 5.493 1.00 0.00 C ATOM 113 CD LYS A 8 4.652 -3.663 6.329 1.00 0.00 C ATOM 114 CE LYS A 8 4.116 -2.254 6.114 1.00 0.00 C ATOM 115 NZ LYS A 8 2.750 -2.095 6.678 1.00 0.00 N ATOM 0 H LYS A 8 2.386 -2.775 3.437 1.00 0.00 H new ATOM 0 HA LYS A 8 4.308 -4.402 2.046 1.00 0.00 H new ATOM 0 HB2 LYS A 8 4.739 -5.884 3.953 1.00 0.00 H new ATOM 0 HB3 LYS A 8 5.474 -4.301 4.122 1.00 0.00 H new ATOM 0 HG2 LYS A 8 2.851 -4.376 5.391 1.00 0.00 H new ATOM 0 HG3 LYS A 8 3.891 -5.648 6.001 1.00 0.00 H new ATOM 0 HD2 LYS A 8 4.575 -3.926 7.384 1.00 0.00 H new ATOM 0 HD3 LYS A 8 5.710 -3.694 6.069 1.00 0.00 H new ATOM 0 HE2 LYS A 8 4.788 -1.534 6.580 1.00 0.00 H new ATOM 0 HE3 LYS A 8 4.098 -2.030 5.047 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 2.563 -1.088 6.856 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 2.050 -2.463 6.002 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 2.680 -2.623 7.571 1.00 0.00 H new ATOM 129 N PHE A 9 2.614 -6.235 2.040 1.00 0.00 N ATOM 130 CA PHE A 9 1.547 -7.185 1.805 1.00 0.00 C ATOM 131 C PHE A 9 1.987 -8.529 2.332 1.00 0.00 C ATOM 132 O PHE A 9 2.661 -9.290 1.640 1.00 0.00 O ATOM 133 CB PHE A 9 1.165 -7.271 0.315 1.00 0.00 C ATOM 134 CG PHE A 9 2.089 -6.549 -0.600 1.00 0.00 C ATOM 135 CD1 PHE A 9 3.412 -6.868 -0.605 1.00 0.00 C ATOM 136 CD2 PHE A 9 1.631 -5.561 -1.449 1.00 0.00 C ATOM 137 CE1 PHE A 9 4.293 -6.227 -1.434 1.00 0.00 C ATOM 138 CE2 PHE A 9 2.501 -4.910 -2.291 1.00 0.00 C ATOM 139 CZ PHE A 9 3.840 -5.243 -2.282 1.00 0.00 C ATOM 0 H PHE A 9 3.497 -6.482 1.592 1.00 0.00 H new ATOM 0 HA PHE A 9 0.651 -6.852 2.328 1.00 0.00 H new ATOM 0 HB2 PHE A 9 1.130 -8.320 0.022 1.00 0.00 H new ATOM 0 HB3 PHE A 9 0.160 -6.870 0.187 1.00 0.00 H new ATOM 0 HD1 PHE A 9 3.773 -7.641 0.057 1.00 0.00 H new ATOM 0 HD2 PHE A 9 0.583 -5.298 -1.452 1.00 0.00 H new ATOM 0 HE1 PHE A 9 5.340 -6.493 -1.422 1.00 0.00 H new ATOM 0 HE2 PHE A 9 2.138 -4.141 -2.957 1.00 0.00 H new ATOM 0 HZ PHE A 9 4.530 -4.733 -2.938 1.00 0.00 H new ATOM 149 N PRO A 10 1.656 -8.772 3.608 1.00 0.00 N ATOM 150 CA PRO A 10 1.958 -9.986 4.353 1.00 0.00 C ATOM 151 C PRO A 10 2.109 -11.236 3.498 1.00 0.00 C ATOM 152 O PRO A 10 1.124 -11.919 3.230 1.00 0.00 O ATOM 153 CB PRO A 10 0.694 -10.124 5.189 1.00 0.00 C ATOM 154 CG PRO A 10 0.185 -8.731 5.408 1.00 0.00 C ATOM 155 CD PRO A 10 0.933 -7.831 4.469 1.00 0.00 C ATOM 0 HA PRO A 10 2.907 -9.907 4.883 1.00 0.00 H new ATOM 0 HB2 PRO A 10 -0.049 -10.734 4.674 1.00 0.00 H new ATOM 0 HB3 PRO A 10 0.907 -10.615 6.139 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -0.887 -8.679 5.218 1.00 0.00 H new ATOM 0 HG3 PRO A 10 0.341 -8.423 6.442 1.00 0.00 H new ATOM 0 HD2 PRO A 10 0.257 -7.197 3.895 1.00 0.00 H new ATOM 0 HD3 PRO A 10 1.614 -7.169 5.003 1.00 0.00 H new ATOM 163 N LEU A 11 3.349 -11.587 3.160 1.00 0.00 N ATOM 164 CA LEU A 11 3.611 -12.732 2.287 1.00 0.00 C ATOM 165 C LEU A 11 3.263 -14.033 2.999 1.00 0.00 C ATOM 166 O LEU A 11 3.226 -15.109 2.404 1.00 0.00 O ATOM 167 CB LEU A 11 5.078 -12.717 1.812 1.00 0.00 C ATOM 168 CG LEU A 11 6.160 -12.536 2.887 1.00 0.00 C ATOM 169 CD1 LEU A 11 6.198 -13.730 3.789 1.00 0.00 C ATOM 170 CD2 LEU A 11 7.518 -12.346 2.253 1.00 0.00 C ATOM 0 H LEU A 11 4.186 -11.097 3.476 1.00 0.00 H new ATOM 0 HA LEU A 11 2.976 -12.660 1.404 1.00 0.00 H new ATOM 0 HB2 LEU A 11 5.274 -13.653 1.289 1.00 0.00 H new ATOM 0 HB3 LEU A 11 5.189 -11.915 1.082 1.00 0.00 H new ATOM 0 HG LEU A 11 5.913 -11.648 3.468 1.00 0.00 H new ATOM 0 HD11 LEU A 11 6.969 -13.589 4.547 1.00 0.00 H new ATOM 0 HD12 LEU A 11 5.230 -13.850 4.275 1.00 0.00 H new ATOM 0 HD13 LEU A 11 6.423 -14.621 3.203 1.00 0.00 H new ATOM 0 HD21 LEU A 11 8.269 -12.220 3.033 1.00 0.00 H new ATOM 0 HD22 LEU A 11 7.764 -13.220 1.651 1.00 0.00 H new ATOM 0 HD23 LEU A 11 7.502 -11.460 1.618 1.00 0.00 H new ATOM 182 N SER A 12 2.998 -13.896 4.278 1.00 0.00 N ATOM 183 CA SER A 12 2.701 -15.006 5.147 1.00 0.00 C ATOM 184 C SER A 12 1.196 -15.198 5.364 1.00 0.00 C ATOM 185 O SER A 12 0.792 -16.093 6.109 1.00 0.00 O ATOM 186 CB SER A 12 3.379 -14.734 6.484 1.00 0.00 C ATOM 187 OG SER A 12 4.786 -14.892 6.389 1.00 0.00 O ATOM 0 H SER A 12 2.983 -12.992 4.750 1.00 0.00 H new ATOM 0 HA SER A 12 3.069 -15.922 4.685 1.00 0.00 H new ATOM 0 HB2 SER A 12 3.146 -13.721 6.813 1.00 0.00 H new ATOM 0 HB3 SER A 12 2.985 -15.414 7.239 1.00 0.00 H new ATOM 0 HG SER A 12 5.195 -14.710 7.261 1.00 0.00 H new ATOM 193 N VAL A 13 0.359 -14.378 4.722 1.00 0.00 N ATOM 194 CA VAL A 13 -1.081 -14.446 4.959 1.00 0.00 C ATOM 195 C VAL A 13 -1.831 -14.292 3.658 1.00 0.00 C ATOM 196 O VAL A 13 -1.239 -14.243 2.578 1.00 0.00 O ATOM 197 CB VAL A 13 -1.576 -13.358 5.962 1.00 0.00 C ATOM 198 CG1 VAL A 13 -0.585 -13.140 7.078 1.00 0.00 C ATOM 199 CG2 VAL A 13 -1.883 -12.039 5.263 1.00 0.00 C ATOM 0 H VAL A 13 0.649 -13.672 4.046 1.00 0.00 H new ATOM 0 HA VAL A 13 -1.279 -15.423 5.399 1.00 0.00 H new ATOM 0 HB VAL A 13 -2.503 -13.733 6.396 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -0.964 -12.376 7.757 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -0.442 -14.072 7.625 1.00 0.00 H new ATOM 0 HG13 VAL A 13 0.368 -12.815 6.660 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -2.224 -11.309 5.997 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -0.982 -11.668 4.774 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -2.662 -12.195 4.517 1.00 0.00 H new ATOM 209 N ASP A 14 -3.135 -14.219 3.781 1.00 0.00 N ATOM 210 CA ASP A 14 -4.006 -13.964 2.655 1.00 0.00 C ATOM 211 C ASP A 14 -3.946 -12.485 2.304 1.00 0.00 C ATOM 212 O ASP A 14 -4.922 -11.741 2.417 1.00 0.00 O ATOM 213 CB ASP A 14 -5.426 -14.393 2.981 1.00 0.00 C ATOM 214 CG ASP A 14 -6.322 -14.365 1.758 1.00 0.00 C ATOM 215 OD1 ASP A 14 -6.001 -15.055 0.767 1.00 0.00 O ATOM 216 OD2 ASP A 14 -7.340 -13.639 1.768 1.00 0.00 O ATOM 0 H ASP A 14 -3.625 -14.335 4.668 1.00 0.00 H new ATOM 0 HA ASP A 14 -3.675 -14.544 1.794 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -5.414 -15.400 3.399 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -5.837 -13.735 3.747 1.00 0.00 H new ATOM 221 N LEU A 15 -2.756 -12.075 1.907 1.00 0.00 N ATOM 222 CA LEU A 15 -2.461 -10.714 1.514 1.00 0.00 C ATOM 223 C LEU A 15 -3.318 -10.249 0.360 1.00 0.00 C ATOM 224 O LEU A 15 -3.366 -9.067 0.099 1.00 0.00 O ATOM 225 CB LEU A 15 -0.993 -10.623 1.138 1.00 0.00 C ATOM 226 CG LEU A 15 -0.425 -11.886 0.491 1.00 0.00 C ATOM 227 CD1 LEU A 15 -1.039 -12.143 -0.872 1.00 0.00 C ATOM 228 CD2 LEU A 15 1.057 -11.776 0.368 1.00 0.00 C ATOM 0 H LEU A 15 -1.949 -12.696 1.848 1.00 0.00 H new ATOM 0 HA LEU A 15 -2.684 -10.061 2.358 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -0.858 -9.786 0.452 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -0.415 -10.397 2.034 1.00 0.00 H new ATOM 0 HG LEU A 15 -0.676 -12.729 1.135 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -0.610 -13.049 -1.299 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -2.117 -12.266 -0.768 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -0.832 -11.298 -1.529 1.00 0.00 H new ATOM 0 HD21 LEU A 15 1.452 -12.681 -0.094 1.00 0.00 H new ATOM 0 HD22 LEU A 15 1.308 -10.914 -0.250 1.00 0.00 H new ATOM 0 HD23 LEU A 15 1.496 -11.653 1.358 1.00 0.00 H new ATOM 240 N ALA A 16 -4.002 -11.168 -0.314 1.00 0.00 N ATOM 241 CA ALA A 16 -4.858 -10.818 -1.444 1.00 0.00 C ATOM 242 C ALA A 16 -5.830 -9.703 -1.068 1.00 0.00 C ATOM 243 O ALA A 16 -6.311 -8.967 -1.924 1.00 0.00 O ATOM 244 CB ALA A 16 -5.605 -12.048 -1.928 1.00 0.00 C ATOM 0 H ALA A 16 -3.980 -12.164 -0.097 1.00 0.00 H new ATOM 0 HA ALA A 16 -4.230 -10.449 -2.255 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -6.241 -11.779 -2.771 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -4.890 -12.808 -2.242 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -6.221 -12.441 -1.119 1.00 0.00 H new ATOM 250 N GLY A 17 -6.082 -9.567 0.228 1.00 0.00 N ATOM 251 CA GLY A 17 -6.895 -8.477 0.715 1.00 0.00 C ATOM 252 C GLY A 17 -6.175 -7.140 0.638 1.00 0.00 C ATOM 253 O GLY A 17 -6.778 -6.140 0.272 1.00 0.00 O ATOM 0 H GLY A 17 -5.734 -10.197 0.951 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -7.815 -8.425 0.133 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -7.181 -8.674 1.748 1.00 0.00 H new ATOM 257 N PHE A 18 -4.884 -7.107 0.984 1.00 0.00 N ATOM 258 CA PHE A 18 -4.146 -5.847 0.968 1.00 0.00 C ATOM 259 C PHE A 18 -3.365 -5.665 -0.326 1.00 0.00 C ATOM 260 O PHE A 18 -3.426 -4.609 -0.950 1.00 0.00 O ATOM 261 CB PHE A 18 -3.185 -5.715 2.143 1.00 0.00 C ATOM 262 CG PHE A 18 -2.812 -4.279 2.398 1.00 0.00 C ATOM 263 CD1 PHE A 18 -3.332 -3.269 1.598 1.00 0.00 C ATOM 264 CD2 PHE A 18 -1.968 -3.932 3.437 1.00 0.00 C ATOM 265 CE1 PHE A 18 -3.015 -1.952 1.824 1.00 0.00 C ATOM 266 CE2 PHE A 18 -1.645 -2.606 3.664 1.00 0.00 C ATOM 267 CZ PHE A 18 -2.171 -1.616 2.854 1.00 0.00 C ATOM 0 H PHE A 18 -4.341 -7.921 1.272 1.00 0.00 H new ATOM 0 HA PHE A 18 -4.904 -5.068 1.049 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -3.644 -6.136 3.038 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -2.284 -6.295 1.943 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -3.996 -3.524 0.785 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -1.558 -4.701 4.075 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -3.429 -1.181 1.192 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -0.981 -2.344 4.475 1.00 0.00 H new ATOM 0 HZ PHE A 18 -1.919 -0.581 3.031 1.00 0.00 H new ATOM 277 N VAL A 19 -2.627 -6.685 -0.736 1.00 0.00 N ATOM 278 CA VAL A 19 -1.856 -6.590 -1.948 1.00 0.00 C ATOM 279 C VAL A 19 -2.825 -6.400 -3.078 1.00 0.00 C ATOM 280 O VAL A 19 -2.545 -5.732 -4.055 1.00 0.00 O ATOM 281 CB VAL A 19 -1.006 -7.857 -2.207 1.00 0.00 C ATOM 282 CG1 VAL A 19 -1.874 -9.060 -2.516 1.00 0.00 C ATOM 283 CG2 VAL A 19 0.005 -7.631 -3.322 1.00 0.00 C ATOM 0 H VAL A 19 -2.551 -7.577 -0.247 1.00 0.00 H new ATOM 0 HA VAL A 19 -1.160 -5.755 -1.862 1.00 0.00 H new ATOM 0 HB VAL A 19 -0.459 -8.064 -1.287 1.00 0.00 H new ATOM 0 HG11 VAL A 19 -1.241 -9.930 -2.692 1.00 0.00 H new ATOM 0 HG12 VAL A 19 -2.536 -9.257 -1.673 1.00 0.00 H new ATOM 0 HG13 VAL A 19 -2.470 -8.859 -3.406 1.00 0.00 H new ATOM 0 HG21 VAL A 19 0.585 -8.541 -3.477 1.00 0.00 H new ATOM 0 HG22 VAL A 19 -0.520 -7.373 -4.242 1.00 0.00 H new ATOM 0 HG23 VAL A 19 0.675 -6.817 -3.046 1.00 0.00 H new ATOM 293 N GLY A 20 -3.987 -6.989 -2.876 1.00 0.00 N ATOM 294 CA GLY A 20 -5.098 -6.809 -3.771 1.00 0.00 C ATOM 295 C GLY A 20 -5.651 -5.423 -3.649 1.00 0.00 C ATOM 296 O GLY A 20 -5.939 -4.800 -4.644 1.00 0.00 O ATOM 0 H GLY A 20 -4.181 -7.604 -2.086 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -4.779 -6.990 -4.797 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -5.876 -7.538 -3.546 1.00 0.00 H new ATOM 300 N LEU A 21 -5.714 -4.917 -2.427 1.00 0.00 N ATOM 301 CA LEU A 21 -6.312 -3.615 -2.151 1.00 0.00 C ATOM 302 C LEU A 21 -5.701 -2.525 -3.025 1.00 0.00 C ATOM 303 O LEU A 21 -6.423 -1.779 -3.683 1.00 0.00 O ATOM 304 CB LEU A 21 -6.142 -3.265 -0.669 1.00 0.00 C ATOM 305 CG LEU A 21 -6.789 -1.951 -0.205 1.00 0.00 C ATOM 306 CD1 LEU A 21 -7.127 -2.022 1.273 1.00 0.00 C ATOM 307 CD2 LEU A 21 -5.862 -0.770 -0.452 1.00 0.00 C ATOM 0 H LEU A 21 -5.354 -5.393 -1.600 1.00 0.00 H new ATOM 0 HA LEU A 21 -7.374 -3.674 -2.387 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -6.556 -4.080 -0.075 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -5.076 -3.219 -0.448 1.00 0.00 H new ATOM 0 HG LEU A 21 -7.703 -1.809 -0.782 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -7.585 -1.084 1.587 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -7.824 -2.842 1.448 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -6.216 -2.191 1.847 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -6.344 0.148 -0.115 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -4.933 -0.915 0.099 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -5.644 -0.695 -1.517 1.00 0.00 H new ATOM 319 N LEU A 22 -4.379 -2.424 -3.056 1.00 0.00 N ATOM 320 CA LEU A 22 -3.769 -1.378 -3.850 1.00 0.00 C ATOM 321 C LEU A 22 -3.559 -1.810 -5.289 1.00 0.00 C ATOM 322 O LEU A 22 -3.442 -0.987 -6.201 1.00 0.00 O ATOM 323 CB LEU A 22 -2.485 -0.833 -3.257 1.00 0.00 C ATOM 324 CG LEU A 22 -1.408 -1.780 -2.696 1.00 0.00 C ATOM 325 CD1 LEU A 22 -1.644 -2.078 -1.227 1.00 0.00 C ATOM 326 CD2 LEU A 22 -1.299 -3.072 -3.461 1.00 0.00 C ATOM 0 H LEU A 22 -3.731 -3.033 -2.557 1.00 0.00 H new ATOM 0 HA LEU A 22 -4.485 -0.556 -3.839 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -2.008 -0.228 -4.028 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -2.767 -0.156 -2.450 1.00 0.00 H new ATOM 0 HG LEU A 22 -0.463 -1.249 -2.812 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -0.866 -2.749 -0.862 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -1.617 -1.148 -0.658 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -2.618 -2.551 -1.104 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -0.523 -3.694 -3.015 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -2.253 -3.599 -3.423 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -1.043 -2.860 -4.499 1.00 0.00 H new ATOM 338 N ARG A 23 -3.470 -3.103 -5.470 1.00 0.00 N ATOM 339 CA ARG A 23 -3.491 -3.712 -6.792 1.00 0.00 C ATOM 340 C ARG A 23 -4.794 -3.343 -7.490 1.00 0.00 C ATOM 341 O ARG A 23 -4.865 -3.186 -8.709 1.00 0.00 O ATOM 342 CB ARG A 23 -3.403 -5.206 -6.586 1.00 0.00 C ATOM 343 CG ARG A 23 -3.873 -6.064 -7.731 1.00 0.00 C ATOM 344 CD ARG A 23 -4.328 -7.402 -7.197 1.00 0.00 C ATOM 345 NE ARG A 23 -5.076 -8.180 -8.183 1.00 0.00 N ATOM 346 CZ ARG A 23 -5.249 -9.500 -8.119 1.00 0.00 C ATOM 347 NH1 ARG A 23 -4.622 -10.213 -7.191 1.00 0.00 N ATOM 348 NH2 ARG A 23 -6.025 -10.106 -9.008 1.00 0.00 N ATOM 0 H ARG A 23 -3.380 -3.773 -4.706 1.00 0.00 H new ATOM 0 HA ARG A 23 -2.664 -3.365 -7.412 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -2.366 -5.461 -6.370 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -3.986 -5.465 -5.702 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -4.691 -5.572 -8.257 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -3.067 -6.202 -8.452 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -3.458 -7.974 -6.873 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -4.951 -7.244 -6.317 1.00 0.00 H new ATOM 0 HE ARG A 23 -5.492 -7.681 -8.970 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -4.005 -9.751 -6.523 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -4.757 -11.223 -7.146 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -6.487 -9.562 -9.737 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -6.160 -11.116 -8.963 1.00 0.00 H new ATOM 362 N ARG A 24 -5.809 -3.186 -6.661 1.00 0.00 N ATOM 363 CA ARG A 24 -7.142 -2.796 -7.071 1.00 0.00 C ATOM 364 C ARG A 24 -7.185 -1.317 -7.356 1.00 0.00 C ATOM 365 O ARG A 24 -8.049 -0.828 -8.082 1.00 0.00 O ATOM 366 CB ARG A 24 -8.115 -3.112 -5.945 1.00 0.00 C ATOM 367 CG ARG A 24 -8.457 -4.592 -5.831 1.00 0.00 C ATOM 368 CD ARG A 24 -9.064 -5.105 -7.121 1.00 0.00 C ATOM 369 NE ARG A 24 -10.378 -4.510 -7.380 1.00 0.00 N ATOM 370 CZ ARG A 24 -10.655 -3.728 -8.423 1.00 0.00 C ATOM 371 NH1 ARG A 24 -9.735 -3.489 -9.347 1.00 0.00 N ATOM 372 NH2 ARG A 24 -11.865 -3.202 -8.555 1.00 0.00 N ATOM 0 H ARG A 24 -5.725 -3.331 -5.655 1.00 0.00 H new ATOM 0 HA ARG A 24 -7.415 -3.342 -7.974 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -7.688 -2.773 -5.001 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -9.034 -2.546 -6.101 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -7.557 -5.161 -5.596 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -9.156 -4.746 -5.009 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -8.394 -4.882 -7.951 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -9.160 -6.190 -7.071 1.00 0.00 H new ATOM 0 HE ARG A 24 -11.129 -4.707 -6.719 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -8.807 -3.905 -9.263 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -9.955 -2.889 -10.142 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -12.584 -3.396 -7.858 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -12.077 -2.604 -9.353 1.00 0.00 H new ATOM 386 N LEU A 25 -6.233 -0.613 -6.782 1.00 0.00 N ATOM 387 CA LEU A 25 -6.244 0.826 -6.824 1.00 0.00 C ATOM 388 C LEU A 25 -5.658 1.321 -8.139 1.00 0.00 C ATOM 389 O LEU A 25 -6.278 2.129 -8.834 1.00 0.00 O ATOM 390 CB LEU A 25 -5.460 1.356 -5.631 1.00 0.00 C ATOM 391 CG LEU A 25 -5.278 2.860 -5.570 1.00 0.00 C ATOM 392 CD1 LEU A 25 -6.538 3.544 -5.058 1.00 0.00 C ATOM 393 CD2 LEU A 25 -4.094 3.169 -4.690 1.00 0.00 C ATOM 0 H LEU A 25 -5.442 -1.018 -6.281 1.00 0.00 H new ATOM 0 HA LEU A 25 -7.268 1.194 -6.766 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -5.963 1.034 -4.719 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -4.474 0.891 -5.633 1.00 0.00 H new ATOM 0 HG LEU A 25 -5.093 3.245 -6.573 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -6.379 4.622 -5.025 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -7.370 3.321 -5.726 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -6.768 3.180 -4.057 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -3.952 4.248 -4.637 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -4.273 2.777 -3.689 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -3.200 2.705 -5.107 1.00 0.00 H new ATOM 405 N ASN A 26 -4.483 0.790 -8.486 1.00 0.00 N ATOM 406 CA ASN A 26 -3.752 1.195 -9.679 1.00 0.00 C ATOM 407 C ASN A 26 -2.351 0.579 -9.738 1.00 0.00 C ATOM 408 O ASN A 26 -1.629 0.803 -10.706 1.00 0.00 O ATOM 409 CB ASN A 26 -3.653 2.722 -9.788 1.00 0.00 C ATOM 410 CG ASN A 26 -3.197 3.405 -8.507 1.00 0.00 C ATOM 411 OD1 ASN A 26 -2.529 2.810 -7.665 1.00 0.00 O ATOM 412 ND2 ASN A 26 -3.564 4.666 -8.347 1.00 0.00 N ATOM 0 H ASN A 26 -4.014 0.065 -7.943 1.00 0.00 H new ATOM 0 HA ASN A 26 -4.323 0.818 -10.528 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -2.959 2.975 -10.589 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -4.627 3.120 -10.073 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -3.292 5.173 -7.505 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -4.119 5.131 -9.066 1.00 0.00 H new ATOM 419 N VAL A 27 -1.996 -0.211 -8.709 1.00 0.00 N ATOM 420 CA VAL A 27 -0.694 -0.914 -8.614 1.00 0.00 C ATOM 421 C VAL A 27 0.465 -0.145 -9.288 1.00 0.00 C ATOM 422 O VAL A 27 1.019 -0.551 -10.309 1.00 0.00 O ATOM 423 CB VAL A 27 -0.806 -2.377 -9.141 1.00 0.00 C ATOM 424 CG1 VAL A 27 -1.282 -2.429 -10.586 1.00 0.00 C ATOM 425 CG2 VAL A 27 0.507 -3.129 -8.982 1.00 0.00 C ATOM 0 H VAL A 27 -2.607 -0.384 -7.911 1.00 0.00 H new ATOM 0 HA VAL A 27 -0.441 -0.956 -7.555 1.00 0.00 H new ATOM 0 HB VAL A 27 -1.559 -2.873 -8.528 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -1.345 -3.467 -10.911 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -2.265 -1.964 -10.662 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -0.577 -1.892 -11.221 1.00 0.00 H new ATOM 0 HG21 VAL A 27 0.392 -4.145 -9.360 1.00 0.00 H new ATOM 0 HG22 VAL A 27 1.289 -2.619 -9.545 1.00 0.00 H new ATOM 0 HG23 VAL A 27 0.782 -3.163 -7.928 1.00 0.00 H new ATOM 435 N PRO A 28 0.805 1.012 -8.702 1.00 0.00 N ATOM 436 CA PRO A 28 1.871 1.902 -9.172 1.00 0.00 C ATOM 437 C PRO A 28 3.127 1.868 -8.303 1.00 0.00 C ATOM 438 O PRO A 28 3.778 2.893 -8.115 1.00 0.00 O ATOM 439 CB PRO A 28 1.190 3.237 -8.951 1.00 0.00 C ATOM 440 CG PRO A 28 0.574 3.053 -7.600 1.00 0.00 C ATOM 441 CD PRO A 28 0.097 1.622 -7.564 1.00 0.00 C ATOM 0 HA PRO A 28 2.215 1.657 -10.177 1.00 0.00 H new ATOM 0 HB2 PRO A 28 1.900 4.064 -8.966 1.00 0.00 H new ATOM 0 HB3 PRO A 28 0.442 3.445 -9.716 1.00 0.00 H new ATOM 0 HG2 PRO A 28 1.299 3.245 -6.809 1.00 0.00 H new ATOM 0 HG3 PRO A 28 -0.254 3.746 -7.449 1.00 0.00 H new ATOM 0 HD2 PRO A 28 0.350 1.135 -6.622 1.00 0.00 H new ATOM 0 HD3 PRO A 28 -0.985 1.554 -7.677 1.00 0.00 H new ATOM 449 N HIS A 29 3.475 0.711 -7.781 1.00 0.00 N ATOM 450 CA HIS A 29 4.412 0.659 -6.664 1.00 0.00 C ATOM 451 C HIS A 29 5.548 -0.333 -6.864 1.00 0.00 C ATOM 452 O HIS A 29 5.632 -1.026 -7.874 1.00 0.00 O ATOM 453 CB HIS A 29 3.659 0.276 -5.397 1.00 0.00 C ATOM 454 CG HIS A 29 2.875 -0.997 -5.544 1.00 0.00 C ATOM 455 ND1 HIS A 29 1.501 -1.038 -5.599 1.00 0.00 N ATOM 456 CD2 HIS A 29 3.292 -2.279 -5.670 1.00 0.00 C ATOM 457 CE1 HIS A 29 1.111 -2.291 -5.752 1.00 0.00 C ATOM 458 NE2 HIS A 29 2.178 -3.066 -5.800 1.00 0.00 N ATOM 0 H HIS A 29 3.134 -0.195 -8.101 1.00 0.00 H new ATOM 0 HA HIS A 29 4.858 1.651 -6.590 1.00 0.00 H new ATOM 0 HB2 HIS A 29 4.369 0.166 -4.578 1.00 0.00 H new ATOM 0 HB3 HIS A 29 2.981 1.085 -5.125 1.00 0.00 H new ATOM 0 HD2 HIS A 29 4.317 -2.620 -5.668 1.00 0.00 H new ATOM 0 HE1 HIS A 29 0.087 -2.626 -5.826 1.00 0.00 H new ATOM 0 HE2 HIS A 29 2.174 -4.080 -5.915 1.00 0.00 H new ATOM 467 N ARG A 30 6.401 -0.392 -5.858 1.00 0.00 N ATOM 468 CA ARG A 30 7.484 -1.357 -5.801 1.00 0.00 C ATOM 469 C ARG A 30 7.172 -2.459 -4.793 1.00 0.00 C ATOM 470 O ARG A 30 6.683 -2.188 -3.700 1.00 0.00 O ATOM 471 CB ARG A 30 8.778 -0.645 -5.419 1.00 0.00 C ATOM 472 CG ARG A 30 9.894 -1.585 -5.004 1.00 0.00 C ATOM 473 CD ARG A 30 11.077 -0.816 -4.451 1.00 0.00 C ATOM 474 NE ARG A 30 12.196 -1.689 -4.097 1.00 0.00 N ATOM 475 CZ ARG A 30 13.423 -1.565 -4.606 1.00 0.00 C ATOM 476 NH1 ARG A 30 13.657 -0.687 -5.579 1.00 0.00 N ATOM 477 NH2 ARG A 30 14.405 -2.339 -4.165 1.00 0.00 N ATOM 0 H ARG A 30 6.362 0.232 -5.052 1.00 0.00 H new ATOM 0 HA ARG A 30 7.599 -1.818 -6.782 1.00 0.00 H new ATOM 0 HB2 ARG A 30 9.116 -0.046 -6.265 1.00 0.00 H new ATOM 0 HB3 ARG A 30 8.574 0.046 -4.601 1.00 0.00 H new ATOM 0 HG2 ARG A 30 9.526 -2.282 -4.252 1.00 0.00 H new ATOM 0 HG3 ARG A 30 10.211 -2.179 -5.861 1.00 0.00 H new ATOM 0 HD2 ARG A 30 11.409 -0.086 -5.189 1.00 0.00 H new ATOM 0 HD3 ARG A 30 10.763 -0.257 -3.569 1.00 0.00 H new ATOM 0 HE ARG A 30 12.029 -2.435 -3.422 1.00 0.00 H new ATOM 0 HH11 ARG A 30 12.898 -0.108 -5.937 1.00 0.00 H new ATOM 0 HH12 ARG A 30 14.596 -0.594 -5.967 1.00 0.00 H new ATOM 0 HH21 ARG A 30 14.222 -3.029 -3.437 1.00 0.00 H new ATOM 0 HH22 ARG A 30 15.343 -2.244 -4.554 1.00 0.00 H new ATOM 491 N VAL A 31 7.434 -3.694 -5.190 1.00 0.00 N ATOM 492 CA VAL A 31 7.311 -4.851 -4.317 1.00 0.00 C ATOM 493 C VAL A 31 8.691 -5.411 -3.991 1.00 0.00 C ATOM 494 O VAL A 31 9.522 -5.624 -4.876 1.00 0.00 O ATOM 495 CB VAL A 31 6.446 -5.959 -4.961 1.00 0.00 C ATOM 496 CG1 VAL A 31 6.414 -7.219 -4.090 1.00 0.00 C ATOM 497 CG2 VAL A 31 5.039 -5.446 -5.216 1.00 0.00 C ATOM 0 H VAL A 31 7.741 -3.924 -6.135 1.00 0.00 H new ATOM 0 HA VAL A 31 6.820 -4.522 -3.401 1.00 0.00 H new ATOM 0 HB VAL A 31 6.898 -6.230 -5.915 1.00 0.00 H new ATOM 0 HG11 VAL A 31 5.798 -7.978 -4.571 1.00 0.00 H new ATOM 0 HG12 VAL A 31 7.427 -7.600 -3.964 1.00 0.00 H new ATOM 0 HG13 VAL A 31 5.994 -6.976 -3.114 1.00 0.00 H new ATOM 0 HG21 VAL A 31 4.440 -6.236 -5.670 1.00 0.00 H new ATOM 0 HG22 VAL A 31 4.585 -5.144 -4.272 1.00 0.00 H new ATOM 0 HG23 VAL A 31 5.080 -4.590 -5.889 1.00 0.00 H new ATOM 507 N SER A 32 8.931 -5.604 -2.714 1.00 0.00 N ATOM 508 CA SER A 32 10.173 -6.181 -2.223 1.00 0.00 C ATOM 509 C SER A 32 9.853 -7.057 -1.018 1.00 0.00 C ATOM 510 O SER A 32 8.695 -7.396 -0.804 1.00 0.00 O ATOM 511 CB SER A 32 11.149 -5.065 -1.844 1.00 0.00 C ATOM 512 OG SER A 32 11.334 -4.164 -2.926 1.00 0.00 O ATOM 0 H SER A 32 8.268 -5.365 -1.977 1.00 0.00 H new ATOM 0 HA SER A 32 10.643 -6.789 -2.996 1.00 0.00 H new ATOM 0 HB2 SER A 32 10.771 -4.525 -0.976 1.00 0.00 H new ATOM 0 HB3 SER A 32 12.108 -5.497 -1.557 1.00 0.00 H new ATOM 0 HG SER A 32 12.240 -4.267 -3.286 1.00 0.00 H new ATOM 518 N GLU A 33 10.859 -7.454 -0.251 1.00 0.00 N ATOM 519 CA GLU A 33 10.616 -8.201 0.978 1.00 0.00 C ATOM 520 C GLU A 33 11.349 -7.555 2.145 1.00 0.00 C ATOM 521 O GLU A 33 12.564 -7.360 2.094 1.00 0.00 O ATOM 522 CB GLU A 33 11.041 -9.670 0.855 1.00 0.00 C ATOM 523 CG GLU A 33 10.261 -10.479 -0.175 1.00 0.00 C ATOM 524 CD GLU A 33 10.707 -10.216 -1.597 1.00 0.00 C ATOM 525 OE1 GLU A 33 11.917 -10.346 -1.875 1.00 0.00 O ATOM 526 OE2 GLU A 33 9.851 -9.904 -2.446 1.00 0.00 O ATOM 0 H GLU A 33 11.842 -7.274 -0.454 1.00 0.00 H new ATOM 0 HA GLU A 33 9.541 -8.177 1.159 1.00 0.00 H new ATOM 0 HB2 GLU A 33 12.100 -9.707 0.598 1.00 0.00 H new ATOM 0 HB3 GLU A 33 10.932 -10.147 1.829 1.00 0.00 H new ATOM 0 HG2 GLU A 33 10.374 -11.541 0.044 1.00 0.00 H new ATOM 0 HG3 GLU A 33 9.200 -10.246 -0.084 1.00 0.00 H new ATOM 533 N GLU A 34 10.604 -7.218 3.188 1.00 0.00 N ATOM 534 CA GLU A 34 11.187 -6.631 4.386 1.00 0.00 C ATOM 535 C GLU A 34 10.793 -7.408 5.636 1.00 0.00 C ATOM 536 O GLU A 34 9.620 -7.444 6.011 1.00 0.00 O ATOM 537 CB GLU A 34 10.777 -5.161 4.547 1.00 0.00 C ATOM 538 CG GLU A 34 11.654 -4.192 3.771 1.00 0.00 C ATOM 539 CD GLU A 34 13.109 -4.264 4.190 1.00 0.00 C ATOM 540 OE1 GLU A 34 13.421 -3.893 5.344 1.00 0.00 O ATOM 541 OE2 GLU A 34 13.946 -4.703 3.383 1.00 0.00 O ATOM 0 H GLU A 34 9.592 -7.341 3.229 1.00 0.00 H new ATOM 0 HA GLU A 34 12.269 -6.683 4.266 1.00 0.00 H new ATOM 0 HB2 GLU A 34 9.744 -5.044 4.220 1.00 0.00 H new ATOM 0 HB3 GLU A 34 10.808 -4.898 5.604 1.00 0.00 H new ATOM 0 HG2 GLU A 34 11.575 -4.408 2.706 1.00 0.00 H new ATOM 0 HG3 GLU A 34 11.287 -3.176 3.918 1.00 0.00 H new ATOM 548 N SER A 35 11.780 -8.073 6.233 1.00 0.00 N ATOM 549 CA SER A 35 11.670 -8.638 7.579 1.00 0.00 C ATOM 550 C SER A 35 10.687 -9.809 7.671 1.00 0.00 C ATOM 551 O SER A 35 10.433 -10.322 8.760 1.00 0.00 O ATOM 552 CB SER A 35 11.266 -7.546 8.569 1.00 0.00 C ATOM 553 OG SER A 35 12.131 -6.425 8.474 1.00 0.00 O ATOM 0 H SER A 35 12.686 -8.237 5.794 1.00 0.00 H new ATOM 0 HA SER A 35 12.654 -9.036 7.829 1.00 0.00 H new ATOM 0 HB2 SER A 35 10.240 -7.235 8.373 1.00 0.00 H new ATOM 0 HB3 SER A 35 11.291 -7.943 9.584 1.00 0.00 H new ATOM 0 HG SER A 35 11.850 -5.740 9.116 1.00 0.00 H new ATOM 559 N GLY A 36 10.128 -10.222 6.546 1.00 0.00 N ATOM 560 CA GLY A 36 9.248 -11.363 6.545 1.00 0.00 C ATOM 561 C GLY A 36 7.911 -11.034 5.942 1.00 0.00 C ATOM 562 O GLY A 36 6.965 -11.811 6.033 1.00 0.00 O ATOM 0 H GLY A 36 10.269 -9.786 5.635 1.00 0.00 H new ATOM 0 HA2 GLY A 36 9.709 -12.177 5.986 1.00 0.00 H new ATOM 0 HA3 GLY A 36 9.109 -11.716 7.567 1.00 0.00 H new ATOM 566 N GLN A 37 7.828 -9.862 5.348 1.00 0.00 N ATOM 567 CA GLN A 37 6.657 -9.465 4.621 1.00 0.00 C ATOM 568 C GLN A 37 7.090 -9.025 3.251 1.00 0.00 C ATOM 569 O GLN A 37 8.177 -8.478 3.097 1.00 0.00 O ATOM 570 CB GLN A 37 5.937 -8.309 5.333 1.00 0.00 C ATOM 571 CG GLN A 37 5.596 -8.608 6.778 1.00 0.00 C ATOM 572 CD GLN A 37 4.437 -7.769 7.276 1.00 0.00 C ATOM 573 OE1 GLN A 37 4.630 -6.711 7.869 1.00 0.00 O ATOM 574 NE2 GLN A 37 3.224 -8.222 7.001 1.00 0.00 N ATOM 0 H GLN A 37 8.572 -9.165 5.360 1.00 0.00 H new ATOM 0 HA GLN A 37 5.963 -10.303 4.557 1.00 0.00 H new ATOM 0 HB2 GLN A 37 6.566 -7.420 5.293 1.00 0.00 H new ATOM 0 HB3 GLN A 37 5.020 -8.075 4.793 1.00 0.00 H new ATOM 0 HG2 GLN A 37 5.348 -9.665 6.880 1.00 0.00 H new ATOM 0 HG3 GLN A 37 6.471 -8.424 7.402 1.00 0.00 H new ATOM 0 HE21 GLN A 37 3.110 -9.107 6.506 1.00 0.00 H new ATOM 0 HE22 GLN A 37 2.403 -7.686 7.284 1.00 0.00 H new ATOM 583 N GLN A 38 6.283 -9.287 2.248 1.00 0.00 N ATOM 584 CA GLN A 38 6.470 -8.618 1.002 1.00 0.00 C ATOM 585 C GLN A 38 6.109 -7.199 1.279 1.00 0.00 C ATOM 586 O GLN A 38 5.141 -6.955 1.975 1.00 0.00 O ATOM 587 CB GLN A 38 5.545 -9.163 -0.065 1.00 0.00 C ATOM 588 CG GLN A 38 5.695 -10.636 -0.375 1.00 0.00 C ATOM 589 CD GLN A 38 4.486 -11.137 -1.130 1.00 0.00 C ATOM 590 OE1 GLN A 38 4.579 -12.005 -1.998 1.00 0.00 O ATOM 591 NE2 GLN A 38 3.325 -10.625 -0.744 1.00 0.00 N ATOM 0 H GLN A 38 5.507 -9.948 2.278 1.00 0.00 H new ATOM 0 HA GLN A 38 7.489 -8.745 0.635 1.00 0.00 H new ATOM 0 HB2 GLN A 38 4.516 -8.979 0.244 1.00 0.00 H new ATOM 0 HB3 GLN A 38 5.708 -8.599 -0.983 1.00 0.00 H new ATOM 0 HG2 GLN A 38 6.596 -10.801 -0.966 1.00 0.00 H new ATOM 0 HG3 GLN A 38 5.814 -11.199 0.550 1.00 0.00 H new ATOM 0 HE21 GLN A 38 3.300 -9.907 -0.020 1.00 0.00 H new ATOM 0 HE22 GLN A 38 2.457 -10.949 -1.171 1.00 0.00 H new ATOM 600 N VAL A 39 6.879 -6.266 0.813 1.00 0.00 N ATOM 601 CA VAL A 39 6.638 -4.909 1.190 1.00 0.00 C ATOM 602 C VAL A 39 6.650 -4.008 -0.013 1.00 0.00 C ATOM 603 O VAL A 39 7.355 -4.236 -0.988 1.00 0.00 O ATOM 604 CB VAL A 39 7.618 -4.453 2.272 1.00 0.00 C ATOM 605 CG1 VAL A 39 7.591 -5.456 3.372 1.00 0.00 C ATOM 606 CG2 VAL A 39 8.983 -4.268 1.728 1.00 0.00 C ATOM 0 H VAL A 39 7.666 -6.414 0.182 1.00 0.00 H new ATOM 0 HA VAL A 39 5.641 -4.845 1.625 1.00 0.00 H new ATOM 0 HB VAL A 39 7.316 -3.479 2.658 1.00 0.00 H new ATOM 0 HG11 VAL A 39 8.283 -5.153 4.158 1.00 0.00 H new ATOM 0 HG12 VAL A 39 6.583 -5.520 3.781 1.00 0.00 H new ATOM 0 HG13 VAL A 39 7.887 -6.430 2.983 1.00 0.00 H new ATOM 0 HG21 VAL A 39 9.652 -3.944 2.525 1.00 0.00 H new ATOM 0 HG22 VAL A 39 9.341 -5.211 1.315 1.00 0.00 H new ATOM 0 HG23 VAL A 39 8.962 -3.513 0.942 1.00 0.00 H new ATOM 616 N LEU A 40 5.844 -3.004 0.082 1.00 0.00 N ATOM 617 CA LEU A 40 5.520 -2.147 -1.012 1.00 0.00 C ATOM 618 C LEU A 40 6.048 -0.760 -0.723 1.00 0.00 C ATOM 619 O LEU A 40 5.890 -0.230 0.380 1.00 0.00 O ATOM 620 CB LEU A 40 4.013 -2.199 -1.152 1.00 0.00 C ATOM 621 CG LEU A 40 3.350 -1.326 -2.229 1.00 0.00 C ATOM 622 CD1 LEU A 40 1.871 -1.645 -2.310 1.00 0.00 C ATOM 623 CD2 LEU A 40 3.540 0.158 -1.962 1.00 0.00 C ATOM 0 H LEU A 40 5.377 -2.748 0.952 1.00 0.00 H new ATOM 0 HA LEU A 40 5.976 -2.454 -1.953 1.00 0.00 H new ATOM 0 HB2 LEU A 40 3.733 -3.235 -1.345 1.00 0.00 H new ATOM 0 HB3 LEU A 40 3.580 -1.925 -0.190 1.00 0.00 H new ATOM 0 HG LEU A 40 3.834 -1.554 -3.179 1.00 0.00 H new ATOM 0 HD11 LEU A 40 1.406 -1.023 -3.075 1.00 0.00 H new ATOM 0 HD12 LEU A 40 1.739 -2.696 -2.567 1.00 0.00 H new ATOM 0 HD13 LEU A 40 1.402 -1.446 -1.346 1.00 0.00 H new ATOM 0 HD21 LEU A 40 3.054 0.734 -2.749 1.00 0.00 H new ATOM 0 HD22 LEU A 40 3.098 0.414 -0.999 1.00 0.00 H new ATOM 0 HD23 LEU A 40 4.605 0.391 -1.946 1.00 0.00 H new ATOM 635 N TRP A 41 6.692 -0.186 -1.708 1.00 0.00 N ATOM 636 CA TRP A 41 7.352 1.078 -1.520 1.00 0.00 C ATOM 637 C TRP A 41 6.900 2.035 -2.600 1.00 0.00 C ATOM 638 O TRP A 41 7.312 1.887 -3.750 1.00 0.00 O ATOM 639 CB TRP A 41 8.889 0.940 -1.637 1.00 0.00 C ATOM 640 CG TRP A 41 9.470 -0.283 -1.006 1.00 0.00 C ATOM 641 CD1 TRP A 41 8.949 -1.523 -1.067 1.00 0.00 C ATOM 642 CD2 TRP A 41 10.686 -0.402 -0.261 1.00 0.00 C ATOM 643 NE1 TRP A 41 9.707 -2.398 -0.383 1.00 0.00 N ATOM 644 CE2 TRP A 41 10.785 -1.746 0.126 1.00 0.00 C ATOM 645 CE3 TRP A 41 11.690 0.482 0.137 1.00 0.00 C ATOM 646 CZ2 TRP A 41 11.827 -2.232 0.885 1.00 0.00 C ATOM 647 CZ3 TRP A 41 12.742 -0.005 0.893 1.00 0.00 C ATOM 648 CH2 TRP A 41 12.801 -1.352 1.267 1.00 0.00 C ATOM 0 H TRP A 41 6.772 -0.575 -2.647 1.00 0.00 H new ATOM 0 HA TRP A 41 7.097 1.441 -0.524 1.00 0.00 H new ATOM 0 HB2 TRP A 41 9.159 0.947 -2.693 1.00 0.00 H new ATOM 0 HB3 TRP A 41 9.352 1.817 -1.184 1.00 0.00 H new ATOM 0 HD1 TRP A 41 8.043 -1.781 -1.595 1.00 0.00 H new ATOM 0 HE1 TRP A 41 9.505 -3.391 -0.265 1.00 0.00 H new ATOM 0 HE3 TRP A 41 11.647 1.525 -0.139 1.00 0.00 H new ATOM 0 HZ2 TRP A 41 11.873 -3.273 1.169 1.00 0.00 H new ATOM 0 HZ3 TRP A 41 13.531 0.666 1.199 1.00 0.00 H new ATOM 0 HH2 TRP A 41 13.628 -1.702 1.866 1.00 0.00 H new ATOM 659 N VAL A 42 6.026 2.973 -2.291 1.00 0.00 N ATOM 660 CA VAL A 42 5.763 4.016 -3.273 1.00 0.00 C ATOM 661 C VAL A 42 5.473 5.449 -2.713 1.00 0.00 C ATOM 662 O VAL A 42 4.838 6.253 -3.395 1.00 0.00 O ATOM 663 CB VAL A 42 4.660 3.546 -4.249 1.00 0.00 C ATOM 664 CG1 VAL A 42 3.277 3.594 -3.634 1.00 0.00 C ATOM 665 CG2 VAL A 42 4.705 4.321 -5.550 1.00 0.00 C ATOM 0 H VAL A 42 5.507 3.040 -1.415 1.00 0.00 H new ATOM 0 HA VAL A 42 6.707 4.154 -3.800 1.00 0.00 H new ATOM 0 HB VAL A 42 4.870 2.499 -4.470 1.00 0.00 H new ATOM 0 HG11 VAL A 42 2.542 3.253 -4.364 1.00 0.00 H new ATOM 0 HG12 VAL A 42 3.246 2.946 -2.758 1.00 0.00 H new ATOM 0 HG13 VAL A 42 3.046 4.617 -3.337 1.00 0.00 H new ATOM 0 HG21 VAL A 42 3.916 3.965 -6.213 1.00 0.00 H new ATOM 0 HG22 VAL A 42 4.557 5.382 -5.347 1.00 0.00 H new ATOM 0 HG23 VAL A 42 5.674 4.174 -6.027 1.00 0.00 H new ATOM 675 N PRO A 43 5.912 5.828 -1.484 1.00 0.00 N ATOM 676 CA PRO A 43 5.895 7.225 -1.055 1.00 0.00 C ATOM 677 C PRO A 43 7.283 7.880 -1.029 1.00 0.00 C ATOM 678 O PRO A 43 8.158 7.551 -1.829 1.00 0.00 O ATOM 679 CB PRO A 43 5.409 7.030 0.354 1.00 0.00 C ATOM 680 CG PRO A 43 6.255 5.915 0.825 1.00 0.00 C ATOM 681 CD PRO A 43 6.318 4.980 -0.348 1.00 0.00 C ATOM 0 HA PRO A 43 5.311 7.875 -1.707 1.00 0.00 H new ATOM 0 HB2 PRO A 43 5.544 7.927 0.959 1.00 0.00 H new ATOM 0 HB3 PRO A 43 4.349 6.779 0.388 1.00 0.00 H new ATOM 0 HG2 PRO A 43 7.248 6.262 1.112 1.00 0.00 H new ATOM 0 HG3 PRO A 43 5.822 5.429 1.699 1.00 0.00 H new ATOM 0 HD2 PRO A 43 7.321 4.576 -0.486 1.00 0.00 H new ATOM 0 HD3 PRO A 43 5.647 4.130 -0.221 1.00 0.00 H new ATOM 689 N ASP A 44 7.462 8.794 -0.072 1.00 0.00 N ATOM 690 CA ASP A 44 8.748 9.449 0.175 1.00 0.00 C ATOM 691 C ASP A 44 9.048 9.457 1.679 1.00 0.00 C ATOM 692 O ASP A 44 9.899 8.706 2.147 1.00 0.00 O ATOM 693 CB ASP A 44 8.780 10.879 -0.379 1.00 0.00 C ATOM 694 CG ASP A 44 8.933 10.932 -1.888 1.00 0.00 C ATOM 695 OD1 ASP A 44 10.046 10.661 -2.389 1.00 0.00 O ATOM 696 OD2 ASP A 44 7.946 11.266 -2.582 1.00 0.00 O ATOM 0 H ASP A 44 6.718 9.101 0.554 1.00 0.00 H new ATOM 0 HA ASP A 44 9.516 8.880 -0.348 1.00 0.00 H new ATOM 0 HB2 ASP A 44 7.861 11.392 -0.095 1.00 0.00 H new ATOM 0 HB3 ASP A 44 9.604 11.422 0.083 1.00 0.00 H new ATOM 701 N GLU A 45 8.355 10.304 2.444 1.00 0.00 N ATOM 702 CA GLU A 45 8.442 10.236 3.906 1.00 0.00 C ATOM 703 C GLU A 45 7.145 10.722 4.572 1.00 0.00 C ATOM 704 O GLU A 45 6.591 10.031 5.422 1.00 0.00 O ATOM 705 CB GLU A 45 9.678 10.975 4.444 1.00 0.00 C ATOM 706 CG GLU A 45 9.469 12.449 4.664 1.00 0.00 C ATOM 707 CD GLU A 45 9.562 13.265 3.397 1.00 0.00 C ATOM 708 OE1 GLU A 45 10.680 13.686 3.036 1.00 0.00 O ATOM 709 OE2 GLU A 45 8.516 13.499 2.760 1.00 0.00 O ATOM 0 H GLU A 45 7.738 11.033 2.085 1.00 0.00 H new ATOM 0 HA GLU A 45 8.566 9.186 4.172 1.00 0.00 H new ATOM 0 HB2 GLU A 45 9.979 10.518 5.386 1.00 0.00 H new ATOM 0 HB3 GLU A 45 10.503 10.837 3.745 1.00 0.00 H new ATOM 0 HG2 GLU A 45 8.490 12.606 5.117 1.00 0.00 H new ATOM 0 HG3 GLU A 45 10.211 12.811 5.376 1.00 0.00 H new ATOM 716 N ARG A 46 6.641 11.888 4.174 1.00 0.00 N ATOM 717 CA ARG A 46 5.354 12.361 4.678 1.00 0.00 C ATOM 718 C ARG A 46 4.255 11.659 3.905 1.00 0.00 C ATOM 719 O ARG A 46 3.175 11.370 4.421 1.00 0.00 O ATOM 720 CB ARG A 46 5.228 13.890 4.537 1.00 0.00 C ATOM 721 CG ARG A 46 4.998 14.388 3.112 1.00 0.00 C ATOM 722 CD ARG A 46 3.516 14.532 2.797 1.00 0.00 C ATOM 723 NE ARG A 46 2.860 15.501 3.673 1.00 0.00 N ATOM 724 CZ ARG A 46 1.588 15.414 4.062 1.00 0.00 C ATOM 725 NH1 ARG A 46 0.808 14.444 3.600 1.00 0.00 N ATOM 726 NH2 ARG A 46 1.087 16.318 4.894 1.00 0.00 N ATOM 0 H ARG A 46 7.097 12.516 3.512 1.00 0.00 H new ATOM 0 HA ARG A 46 5.271 12.130 5.740 1.00 0.00 H new ATOM 0 HB2 ARG A 46 4.403 14.231 5.163 1.00 0.00 H new ATOM 0 HB3 ARG A 46 6.136 14.352 4.926 1.00 0.00 H new ATOM 0 HG2 ARG A 46 5.493 15.350 2.978 1.00 0.00 H new ATOM 0 HG3 ARG A 46 5.454 13.694 2.406 1.00 0.00 H new ATOM 0 HD2 ARG A 46 3.395 14.842 1.759 1.00 0.00 H new ATOM 0 HD3 ARG A 46 3.028 13.563 2.899 1.00 0.00 H new ATOM 0 HE ARG A 46 3.410 16.293 4.007 1.00 0.00 H new ATOM 0 HH11 ARG A 46 1.181 13.759 2.943 1.00 0.00 H new ATOM 0 HH12 ARG A 46 -0.164 14.384 3.902 1.00 0.00 H new ATOM 0 HH21 ARG A 46 1.675 17.078 5.235 1.00 0.00 H new ATOM 0 HH22 ARG A 46 0.114 16.253 5.192 1.00 0.00 H new ATOM 740 N LEU A 47 4.579 11.369 2.657 1.00 0.00 N ATOM 741 CA LEU A 47 3.677 10.711 1.742 1.00 0.00 C ATOM 742 C LEU A 47 3.489 9.258 2.168 1.00 0.00 C ATOM 743 O LEU A 47 2.456 8.658 1.921 1.00 0.00 O ATOM 744 CB LEU A 47 4.263 10.806 0.326 1.00 0.00 C ATOM 745 CG LEU A 47 3.253 10.732 -0.813 1.00 0.00 C ATOM 746 CD1 LEU A 47 3.917 11.100 -2.130 1.00 0.00 C ATOM 747 CD2 LEU A 47 2.665 9.339 -0.893 1.00 0.00 C ATOM 0 H LEU A 47 5.488 11.589 2.250 1.00 0.00 H new ATOM 0 HA LEU A 47 2.699 11.192 1.752 1.00 0.00 H new ATOM 0 HB2 LEU A 47 4.810 11.745 0.241 1.00 0.00 H new ATOM 0 HB3 LEU A 47 4.987 10.002 0.198 1.00 0.00 H new ATOM 0 HG LEU A 47 2.450 11.443 -0.619 1.00 0.00 H new ATOM 0 HD11 LEU A 47 3.185 11.043 -2.935 1.00 0.00 H new ATOM 0 HD12 LEU A 47 4.310 12.115 -2.068 1.00 0.00 H new ATOM 0 HD13 LEU A 47 4.733 10.406 -2.332 1.00 0.00 H new ATOM 0 HD21 LEU A 47 1.944 9.295 -1.709 1.00 0.00 H new ATOM 0 HD22 LEU A 47 3.462 8.617 -1.073 1.00 0.00 H new ATOM 0 HD23 LEU A 47 2.165 9.101 0.046 1.00 0.00 H new ATOM 759 N ALA A 48 4.498 8.722 2.839 1.00 0.00 N ATOM 760 CA ALA A 48 4.498 7.341 3.327 1.00 0.00 C ATOM 761 C ALA A 48 3.172 6.965 3.972 1.00 0.00 C ATOM 762 O ALA A 48 2.574 5.934 3.649 1.00 0.00 O ATOM 763 CB ALA A 48 5.626 7.176 4.324 1.00 0.00 C ATOM 0 H ALA A 48 5.351 9.234 3.065 1.00 0.00 H new ATOM 0 HA ALA A 48 4.642 6.675 2.476 1.00 0.00 H new ATOM 0 HB1 ALA A 48 5.637 6.151 4.695 1.00 0.00 H new ATOM 0 HB2 ALA A 48 6.576 7.396 3.838 1.00 0.00 H new ATOM 0 HB3 ALA A 48 5.478 7.862 5.158 1.00 0.00 H new ATOM 769 N GLU A 49 2.698 7.836 4.839 1.00 0.00 N ATOM 770 CA GLU A 49 1.478 7.574 5.584 1.00 0.00 C ATOM 771 C GLU A 49 0.284 7.661 4.660 1.00 0.00 C ATOM 772 O GLU A 49 -0.615 6.833 4.702 1.00 0.00 O ATOM 773 CB GLU A 49 1.312 8.571 6.728 1.00 0.00 C ATOM 774 CG GLU A 49 2.473 8.592 7.697 1.00 0.00 C ATOM 775 CD GLU A 49 2.162 9.395 8.939 1.00 0.00 C ATOM 776 OE1 GLU A 49 2.351 10.626 8.921 1.00 0.00 O ATOM 777 OE2 GLU A 49 1.709 8.797 9.937 1.00 0.00 O ATOM 0 H GLU A 49 3.137 8.733 5.047 1.00 0.00 H new ATOM 0 HA GLU A 49 1.544 6.571 6.005 1.00 0.00 H new ATOM 0 HB2 GLU A 49 1.182 9.569 6.311 1.00 0.00 H new ATOM 0 HB3 GLU A 49 0.400 8.333 7.275 1.00 0.00 H new ATOM 0 HG2 GLU A 49 2.727 7.571 7.980 1.00 0.00 H new ATOM 0 HG3 GLU A 49 3.349 9.013 7.204 1.00 0.00 H new ATOM 784 N GLN A 50 0.315 8.644 3.784 1.00 0.00 N ATOM 785 CA GLN A 50 -0.779 8.883 2.881 1.00 0.00 C ATOM 786 C GLN A 50 -0.863 7.759 1.857 1.00 0.00 C ATOM 787 O GLN A 50 -1.936 7.444 1.355 1.00 0.00 O ATOM 788 CB GLN A 50 -0.593 10.260 2.214 1.00 0.00 C ATOM 789 CG GLN A 50 -0.325 10.228 0.713 1.00 0.00 C ATOM 790 CD GLN A 50 -1.591 10.353 -0.109 1.00 0.00 C ATOM 791 OE1 GLN A 50 -1.574 10.878 -1.223 1.00 0.00 O ATOM 792 NE2 GLN A 50 -2.694 9.862 0.426 1.00 0.00 N ATOM 0 H GLN A 50 1.096 9.293 3.682 1.00 0.00 H new ATOM 0 HA GLN A 50 -1.723 8.895 3.426 1.00 0.00 H new ATOM 0 HB2 GLN A 50 -1.488 10.856 2.394 1.00 0.00 H new ATOM 0 HB3 GLN A 50 0.235 10.773 2.703 1.00 0.00 H new ATOM 0 HG2 GLN A 50 0.355 11.039 0.452 1.00 0.00 H new ATOM 0 HG3 GLN A 50 0.179 9.296 0.458 1.00 0.00 H new ATOM 0 HE21 GLN A 50 -2.665 9.435 1.352 1.00 0.00 H new ATOM 0 HE22 GLN A 50 -3.575 9.910 -0.087 1.00 0.00 H new ATOM 801 N VAL A 51 0.245 7.083 1.617 1.00 0.00 N ATOM 802 CA VAL A 51 0.309 6.196 0.483 1.00 0.00 C ATOM 803 C VAL A 51 -0.255 4.854 0.879 1.00 0.00 C ATOM 804 O VAL A 51 -1.174 4.363 0.272 1.00 0.00 O ATOM 805 CB VAL A 51 1.746 6.080 -0.114 1.00 0.00 C ATOM 806 CG1 VAL A 51 2.537 4.898 0.425 1.00 0.00 C ATOM 807 CG2 VAL A 51 1.680 6.023 -1.630 1.00 0.00 C ATOM 0 H VAL A 51 1.093 7.132 2.181 1.00 0.00 H new ATOM 0 HA VAL A 51 -0.297 6.616 -0.320 1.00 0.00 H new ATOM 0 HB VAL A 51 2.283 6.975 0.202 1.00 0.00 H new ATOM 0 HG11 VAL A 51 3.525 4.882 -0.035 1.00 0.00 H new ATOM 0 HG12 VAL A 51 2.641 4.992 1.506 1.00 0.00 H new ATOM 0 HG13 VAL A 51 2.012 3.972 0.191 1.00 0.00 H new ATOM 0 HG21 VAL A 51 2.689 5.942 -2.035 1.00 0.00 H new ATOM 0 HG22 VAL A 51 1.095 5.156 -1.936 1.00 0.00 H new ATOM 0 HG23 VAL A 51 1.209 6.930 -2.008 1.00 0.00 H new ATOM 817 N ARG A 52 0.239 4.291 1.944 1.00 0.00 N ATOM 818 CA ARG A 52 -0.238 2.992 2.350 1.00 0.00 C ATOM 819 C ARG A 52 -1.535 3.126 3.148 1.00 0.00 C ATOM 820 O ARG A 52 -2.511 2.399 2.909 1.00 0.00 O ATOM 821 CB ARG A 52 0.859 2.261 3.124 1.00 0.00 C ATOM 822 CG ARG A 52 1.407 3.034 4.324 1.00 0.00 C ATOM 823 CD ARG A 52 1.415 2.186 5.573 1.00 0.00 C ATOM 824 NE ARG A 52 1.655 2.979 6.785 1.00 0.00 N ATOM 825 CZ ARG A 52 2.585 2.704 7.707 1.00 0.00 C ATOM 826 NH1 ARG A 52 3.460 1.730 7.515 1.00 0.00 N ATOM 827 NH2 ARG A 52 2.661 3.435 8.808 1.00 0.00 N ATOM 0 H ARG A 52 0.959 4.698 2.541 1.00 0.00 H new ATOM 0 HA ARG A 52 -0.473 2.392 1.471 1.00 0.00 H new ATOM 0 HB2 ARG A 52 0.467 1.305 3.471 1.00 0.00 H new ATOM 0 HB3 ARG A 52 1.681 2.040 2.443 1.00 0.00 H new ATOM 0 HG2 ARG A 52 2.420 3.374 4.107 1.00 0.00 H new ATOM 0 HG3 ARG A 52 0.801 3.925 4.492 1.00 0.00 H new ATOM 0 HD2 ARG A 52 0.460 1.668 5.664 1.00 0.00 H new ATOM 0 HD3 ARG A 52 2.186 1.420 5.484 1.00 0.00 H new ATOM 0 HE ARG A 52 1.069 3.801 6.935 1.00 0.00 H new ATOM 0 HH11 ARG A 52 3.430 1.179 6.657 1.00 0.00 H new ATOM 0 HH12 ARG A 52 4.164 1.530 8.225 1.00 0.00 H new ATOM 0 HH21 ARG A 52 2.011 4.207 8.953 1.00 0.00 H new ATOM 0 HH22 ARG A 52 3.370 3.226 9.511 1.00 0.00 H new ATOM 841 N GLU A 53 -1.581 4.114 4.027 1.00 0.00 N ATOM 842 CA GLU A 53 -2.692 4.239 4.951 1.00 0.00 C ATOM 843 C GLU A 53 -3.888 4.875 4.308 1.00 0.00 C ATOM 844 O GLU A 53 -4.993 4.626 4.730 1.00 0.00 O ATOM 845 CB GLU A 53 -2.302 5.037 6.178 1.00 0.00 C ATOM 846 CG GLU A 53 -1.174 4.396 6.935 1.00 0.00 C ATOM 847 CD GLU A 53 -1.539 3.008 7.435 1.00 0.00 C ATOM 848 OE1 GLU A 53 -1.465 2.046 6.637 1.00 0.00 O ATOM 849 OE2 GLU A 53 -1.907 2.880 8.621 1.00 0.00 O ATOM 0 H GLU A 53 -0.866 4.836 4.119 1.00 0.00 H new ATOM 0 HA GLU A 53 -2.957 3.225 5.251 1.00 0.00 H new ATOM 0 HB2 GLU A 53 -2.010 6.043 5.878 1.00 0.00 H new ATOM 0 HB3 GLU A 53 -3.167 5.138 6.834 1.00 0.00 H new ATOM 0 HG2 GLU A 53 -0.297 4.330 6.291 1.00 0.00 H new ATOM 0 HG3 GLU A 53 -0.902 5.026 7.782 1.00 0.00 H new ATOM 856 N LEU A 54 -3.691 5.702 3.301 1.00 0.00 N ATOM 857 CA LEU A 54 -4.839 6.295 2.640 1.00 0.00 C ATOM 858 C LEU A 54 -5.230 5.493 1.425 1.00 0.00 C ATOM 859 O LEU A 54 -6.381 5.489 1.047 1.00 0.00 O ATOM 860 CB LEU A 54 -4.643 7.771 2.283 1.00 0.00 C ATOM 861 CG LEU A 54 -4.787 8.736 3.459 1.00 0.00 C ATOM 862 CD1 LEU A 54 -3.640 8.544 4.425 1.00 0.00 C ATOM 863 CD2 LEU A 54 -4.847 10.173 2.974 1.00 0.00 C ATOM 0 H LEU A 54 -2.780 5.973 2.931 1.00 0.00 H new ATOM 0 HA LEU A 54 -5.655 6.266 3.362 1.00 0.00 H new ATOM 0 HB2 LEU A 54 -3.652 7.897 1.846 1.00 0.00 H new ATOM 0 HB3 LEU A 54 -5.367 8.044 1.515 1.00 0.00 H new ATOM 0 HG LEU A 54 -5.722 8.520 3.976 1.00 0.00 H new ATOM 0 HD11 LEU A 54 -3.749 9.235 5.261 1.00 0.00 H new ATOM 0 HD12 LEU A 54 -3.646 7.520 4.798 1.00 0.00 H new ATOM 0 HD13 LEU A 54 -2.697 8.739 3.914 1.00 0.00 H new ATOM 0 HD21 LEU A 54 -4.950 10.842 3.829 1.00 0.00 H new ATOM 0 HD22 LEU A 54 -3.931 10.413 2.433 1.00 0.00 H new ATOM 0 HD23 LEU A 54 -5.703 10.298 2.311 1.00 0.00 H new ATOM 875 N TYR A 55 -4.307 4.778 0.821 1.00 0.00 N ATOM 876 CA TYR A 55 -4.701 3.910 -0.281 1.00 0.00 C ATOM 877 C TYR A 55 -5.694 2.879 0.224 1.00 0.00 C ATOM 878 O TYR A 55 -6.585 2.458 -0.505 1.00 0.00 O ATOM 879 CB TYR A 55 -3.517 3.201 -0.927 1.00 0.00 C ATOM 880 CG TYR A 55 -2.720 4.056 -1.898 1.00 0.00 C ATOM 881 CD1 TYR A 55 -3.022 5.397 -2.083 1.00 0.00 C ATOM 882 CD2 TYR A 55 -1.652 3.522 -2.614 1.00 0.00 C ATOM 883 CE1 TYR A 55 -2.297 6.182 -2.955 1.00 0.00 C ATOM 884 CE2 TYR A 55 -0.920 4.302 -3.490 1.00 0.00 C ATOM 885 CZ TYR A 55 -1.246 5.633 -3.654 1.00 0.00 C ATOM 886 OH TYR A 55 -0.522 6.416 -4.522 1.00 0.00 O ATOM 0 H TYR A 55 -3.315 4.773 1.057 1.00 0.00 H new ATOM 0 HA TYR A 55 -5.153 4.541 -1.046 1.00 0.00 H new ATOM 0 HB2 TYR A 55 -2.849 2.848 -0.141 1.00 0.00 H new ATOM 0 HB3 TYR A 55 -3.882 2.320 -1.455 1.00 0.00 H new ATOM 0 HD1 TYR A 55 -3.842 5.835 -1.533 1.00 0.00 H new ATOM 0 HD2 TYR A 55 -1.391 2.482 -2.483 1.00 0.00 H new ATOM 0 HE1 TYR A 55 -2.553 7.223 -3.089 1.00 0.00 H new ATOM 0 HE2 TYR A 55 -0.098 3.872 -4.043 1.00 0.00 H new ATOM 0 HH TYR A 55 0.186 5.878 -4.935 1.00 0.00 H new ATOM 896 N ARG A 56 -5.551 2.506 1.494 1.00 0.00 N ATOM 897 CA ARG A 56 -6.444 1.535 2.107 1.00 0.00 C ATOM 898 C ARG A 56 -7.840 2.107 2.430 1.00 0.00 C ATOM 899 O ARG A 56 -8.713 1.355 2.853 1.00 0.00 O ATOM 900 CB ARG A 56 -5.822 1.010 3.401 1.00 0.00 C ATOM 901 CG ARG A 56 -6.092 1.921 4.579 1.00 0.00 C ATOM 902 CD ARG A 56 -5.518 1.381 5.880 1.00 0.00 C ATOM 903 NE ARG A 56 -4.110 1.004 5.805 1.00 0.00 N ATOM 904 CZ ARG A 56 -3.679 -0.251 5.915 1.00 0.00 C ATOM 905 NH1 ARG A 56 -4.550 -1.257 5.898 1.00 0.00 N ATOM 906 NH2 ARG A 56 -2.386 -0.492 6.048 1.00 0.00 N ATOM 0 H ARG A 56 -4.825 2.863 2.115 1.00 0.00 H new ATOM 0 HA ARG A 56 -6.577 0.736 1.378 1.00 0.00 H new ATOM 0 HB2 ARG A 56 -6.217 0.017 3.615 1.00 0.00 H new ATOM 0 HB3 ARG A 56 -4.746 0.903 3.267 1.00 0.00 H new ATOM 0 HG2 ARG A 56 -5.666 2.904 4.379 1.00 0.00 H new ATOM 0 HG3 ARG A 56 -7.168 2.057 4.690 1.00 0.00 H new ATOM 0 HD2 ARG A 56 -5.639 2.135 6.658 1.00 0.00 H new ATOM 0 HD3 ARG A 56 -6.099 0.511 6.186 1.00 0.00 H new ATOM 0 HE ARG A 56 -3.420 1.741 5.661 1.00 0.00 H new ATOM 0 HH11 ARG A 56 -5.547 -1.067 5.801 1.00 0.00 H new ATOM 0 HH12 ARG A 56 -4.220 -2.219 5.982 1.00 0.00 H new ATOM 0 HH21 ARG A 56 -1.722 0.282 6.066 1.00 0.00 H new ATOM 0 HH22 ARG A 56 -2.052 -1.452 6.133 1.00 0.00 H new ATOM 920 N ARG A 57 -8.072 3.418 2.256 1.00 0.00 N ATOM 921 CA ARG A 57 -9.313 4.008 2.779 1.00 0.00 C ATOM 922 C ARG A 57 -9.769 5.243 2.010 1.00 0.00 C ATOM 923 O ARG A 57 -10.967 5.460 1.827 1.00 0.00 O ATOM 924 CB ARG A 57 -9.137 4.361 4.262 1.00 0.00 C ATOM 925 CG ARG A 57 -7.726 4.788 4.606 1.00 0.00 C ATOM 926 CD ARG A 57 -7.647 5.657 5.848 1.00 0.00 C ATOM 927 NE ARG A 57 -8.230 5.013 7.025 1.00 0.00 N ATOM 928 CZ ARG A 57 -8.335 5.603 8.214 1.00 0.00 C ATOM 929 NH1 ARG A 57 -7.823 6.813 8.405 1.00 0.00 N ATOM 930 NH2 ARG A 57 -8.942 4.979 9.217 1.00 0.00 N ATOM 0 H ARG A 57 -7.446 4.066 1.778 1.00 0.00 H new ATOM 0 HA ARG A 57 -10.091 3.255 2.654 1.00 0.00 H new ATOM 0 HB2 ARG A 57 -9.827 5.163 4.523 1.00 0.00 H new ATOM 0 HB3 ARG A 57 -9.408 3.498 4.870 1.00 0.00 H new ATOM 0 HG2 ARG A 57 -7.111 3.900 4.753 1.00 0.00 H new ATOM 0 HG3 ARG A 57 -7.303 5.333 3.762 1.00 0.00 H new ATOM 0 HD2 ARG A 57 -6.604 5.900 6.051 1.00 0.00 H new ATOM 0 HD3 ARG A 57 -8.163 6.599 5.661 1.00 0.00 H new ATOM 0 HE ARG A 57 -8.576 4.058 6.929 1.00 0.00 H new ATOM 0 HH11 ARG A 57 -7.348 7.292 7.640 1.00 0.00 H new ATOM 0 HH12 ARG A 57 -7.905 7.263 9.317 1.00 0.00 H new ATOM 0 HH21 ARG A 57 -9.329 4.046 9.077 1.00 0.00 H new ATOM 0 HH22 ARG A 57 -9.021 5.433 10.127 1.00 0.00 H new ATOM 944 N TYR A 58 -8.828 6.068 1.580 1.00 0.00 N ATOM 945 CA TYR A 58 -9.181 7.292 0.880 1.00 0.00 C ATOM 946 C TYR A 58 -9.071 7.102 -0.643 1.00 0.00 C ATOM 947 O TYR A 58 -10.090 6.879 -1.259 1.00 0.00 O ATOM 948 CB TYR A 58 -8.386 8.506 1.393 1.00 0.00 C ATOM 949 CG TYR A 58 -8.793 8.998 2.764 1.00 0.00 C ATOM 950 CD1 TYR A 58 -8.772 8.144 3.846 1.00 0.00 C ATOM 951 CD2 TYR A 58 -9.173 10.318 2.974 1.00 0.00 C ATOM 952 CE1 TYR A 58 -9.119 8.576 5.108 1.00 0.00 C ATOM 953 CE2 TYR A 58 -9.527 10.763 4.235 1.00 0.00 C ATOM 954 CZ TYR A 58 -9.497 9.886 5.300 1.00 0.00 C ATOM 955 OH TYR A 58 -9.839 10.323 6.559 1.00 0.00 O ATOM 0 H TYR A 58 -7.827 5.916 1.701 1.00 0.00 H new ATOM 0 HA TYR A 58 -10.225 7.514 1.100 1.00 0.00 H new ATOM 0 HB2 TYR A 58 -7.328 8.246 1.415 1.00 0.00 H new ATOM 0 HB3 TYR A 58 -8.499 9.324 0.681 1.00 0.00 H new ATOM 0 HD1 TYR A 58 -8.478 7.115 3.702 1.00 0.00 H new ATOM 0 HD2 TYR A 58 -9.192 11.006 2.142 1.00 0.00 H new ATOM 0 HE1 TYR A 58 -9.095 7.890 5.942 1.00 0.00 H new ATOM 0 HE2 TYR A 58 -9.825 11.790 4.385 1.00 0.00 H new ATOM 0 HH TYR A 58 -10.080 11.272 6.522 1.00 0.00 H new ATOM 965 N PRO A 59 -7.866 7.186 -1.288 1.00 0.00 N ATOM 966 CA PRO A 59 -7.685 6.864 -2.715 1.00 0.00 C ATOM 967 C PRO A 59 -8.553 5.725 -3.256 1.00 0.00 C ATOM 968 O PRO A 59 -9.152 5.868 -4.319 1.00 0.00 O ATOM 969 CB PRO A 59 -6.217 6.472 -2.749 1.00 0.00 C ATOM 970 CG PRO A 59 -5.582 7.434 -1.821 1.00 0.00 C ATOM 971 CD PRO A 59 -6.589 7.690 -0.735 1.00 0.00 C ATOM 0 HA PRO A 59 -7.980 7.701 -3.348 1.00 0.00 H new ATOM 0 HB2 PRO A 59 -6.069 5.442 -2.423 1.00 0.00 H new ATOM 0 HB3 PRO A 59 -5.803 6.551 -3.754 1.00 0.00 H new ATOM 0 HG2 PRO A 59 -4.659 7.027 -1.409 1.00 0.00 H new ATOM 0 HG3 PRO A 59 -5.321 8.358 -2.336 1.00 0.00 H new ATOM 0 HD2 PRO A 59 -6.322 7.170 0.185 1.00 0.00 H new ATOM 0 HD3 PRO A 59 -6.652 8.751 -0.494 1.00 0.00 H new