USER MOD reduce.3.24.130724 H: found=0, std=0, add=513, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 512 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 56 LYS NZ :NH3+ 157:sc= 0.119 (180deg=-0.00154) USER MOD Set 1.2: A 60 HIS : no HD1:sc= -1.22 K(o=-1.1,f=-2.1!) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 ASN : amide:sc= 0 K(o=0,f=-0.73) USER MOD Single : A 11 MET CE :methyl 173:sc= -0.288 (180deg=-0.329) USER MOD Single : A 12 GLN : amide:sc= -0.281 X(o=-0.28,f=-0.29) USER MOD Single : A 14 ASN : amide:sc= -0.0136 K(o=-0.014,f=-0.54) USER MOD Single : A 21 GLN : amide:sc= 1.15 K(o=1.1,f=0) USER MOD Single : A 22 TYR OH : rot -170:sc= -0.564 USER MOD Single : A 23 MET CE :methyl 176:sc= 0 (180deg=-0.0158) USER MOD Single : A 26 SER OG : rot -97:sc= 0.405 USER MOD Single : A 27 GLN : amide:sc= -7! C(o=-7!,f=-4!) USER MOD Single : A 28 THR OG1 : rot 180:sc= -0.0519 USER MOD Single : A 32 HIS : no HD1:sc= -0.465 X(o=-0.46,f=-0.036) USER MOD Single : A 38 MET CE :methyl -164:sc= 0 (180deg=-0.271) USER MOD Single : A 39 SER OG : rot 180:sc= -0.197 USER MOD Single : A 43 ASN : amide:sc= 0.293 K(o=0.29,f=-1.8) USER MOD Single : A 45 GLN : amide:sc= 0.0809 K(o=0.081,f=-0.67) USER MOD Single : A 50 SER OG : rot 34:sc= 0.235 USER MOD Single : A 53 THR OG1 : rot 180:sc= 0 USER MOD Single : A 54 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 55 LYS NZ :NH3+ 162:sc= -0.0227 (180deg=-0.386) USER MOD Single : A 58 LYS NZ :NH3+ -172:sc= 0 (180deg=-0.0358) USER MOD Single : A 64 LYS NZ :NH3+ -163:sc= 1.23 (180deg=0.866) USER MOD Single : A 68 SER OG : rot -148:sc= 1.71 USER MOD Single : A 71 GLN : amide:sc= 0 K(o=0,f=-0.8) USER MOD ----------------------------------------------------------------- ATOM 73 N PRO A 6 -5.745 -0.141 -9.545 1.00 0.00 N ATOM 74 CA PRO A 6 -4.323 0.062 -9.299 1.00 0.00 C ATOM 75 C PRO A 6 -3.549 -1.201 -9.667 1.00 0.00 C ATOM 76 O PRO A 6 -2.354 -1.151 -9.977 1.00 0.00 O ATOM 77 CB PRO A 6 -4.224 0.395 -7.810 1.00 0.00 C ATOM 78 CG PRO A 6 -5.471 -0.247 -7.204 1.00 0.00 C ATOM 79 CD PRO A 6 -6.505 -0.069 -8.311 1.00 0.00 C ATOM 0 HA PRO A 6 -3.892 0.862 -9.901 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -3.313 -0.010 -7.370 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -4.208 1.472 -7.642 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -5.310 -1.298 -6.964 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -5.775 0.248 -6.282 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -7.266 -0.848 -8.270 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -7.021 0.887 -8.220 1.00 0.00 H new ATOM 87 N LYS A 7 -4.249 -2.341 -9.630 1.00 0.00 N ATOM 88 CA LYS A 7 -3.709 -3.624 -10.052 1.00 0.00 C ATOM 89 C LYS A 7 -3.074 -3.483 -11.432 1.00 0.00 C ATOM 90 O LYS A 7 -2.104 -4.164 -11.739 1.00 0.00 O ATOM 91 CB LYS A 7 -4.860 -4.634 -10.056 1.00 0.00 C ATOM 92 CG LYS A 7 -4.357 -6.056 -10.321 1.00 0.00 C ATOM 93 CD LYS A 7 -5.524 -7.046 -10.358 1.00 0.00 C ATOM 94 CE LYS A 7 -6.450 -6.746 -11.537 1.00 0.00 C ATOM 95 NZ LYS A 7 -7.497 -7.776 -11.654 1.00 0.00 N1+ ATOM 0 H LYS A 7 -5.214 -2.392 -9.302 1.00 0.00 H new ATOM 0 HA LYS A 7 -2.931 -3.971 -9.372 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -5.377 -4.602 -9.097 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -5.587 -4.356 -10.819 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -3.819 -6.086 -11.268 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -3.651 -6.348 -9.544 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -5.142 -8.064 -10.439 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -6.085 -6.990 -9.425 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -6.910 -5.767 -11.404 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -5.870 -6.704 -12.459 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -8.115 -7.553 -12.461 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -7.055 -8.705 -11.803 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -8.062 -7.798 -10.781 1.00 0.00 H new ATOM 109 N ASN A 8 -3.624 -2.595 -12.262 1.00 0.00 N ATOM 110 CA ASN A 8 -3.085 -2.280 -13.576 1.00 0.00 C ATOM 111 C ASN A 8 -1.610 -1.866 -13.480 1.00 0.00 C ATOM 112 O ASN A 8 -0.760 -2.492 -14.112 1.00 0.00 O ATOM 113 CB ASN A 8 -3.924 -1.170 -14.215 1.00 0.00 C ATOM 114 CG ASN A 8 -3.462 -0.856 -15.634 1.00 0.00 C ATOM 115 OD1 ASN A 8 -2.946 -1.719 -16.338 1.00 0.00 O ATOM 116 ND2 ASN A 8 -3.645 0.387 -16.063 1.00 0.00 N ATOM 0 H ASN A 8 -4.468 -2.070 -12.032 1.00 0.00 H new ATOM 0 HA ASN A 8 -3.134 -3.170 -14.203 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -4.972 -1.470 -14.232 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -3.861 -0.269 -13.604 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -3.353 0.650 -17.004 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -4.077 1.079 -15.451 1.00 0.00 H new ATOM 123 N ALA A 9 -1.297 -0.821 -12.697 1.00 0.00 N ATOM 124 CA ALA A 9 0.083 -0.398 -12.498 1.00 0.00 C ATOM 125 C ALA A 9 0.917 -1.565 -11.985 1.00 0.00 C ATOM 126 O ALA A 9 1.991 -1.836 -12.521 1.00 0.00 O ATOM 127 CB ALA A 9 0.162 0.783 -11.521 1.00 0.00 C ATOM 0 H ALA A 9 -1.985 -0.260 -12.196 1.00 0.00 H new ATOM 0 HA ALA A 9 0.482 -0.069 -13.457 1.00 0.00 H new ATOM 0 HB1 ALA A 9 1.203 1.078 -11.391 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -0.406 1.623 -11.919 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -0.254 0.487 -10.558 1.00 0.00 H new ATOM 133 N LEU A 10 0.427 -2.257 -10.946 1.00 0.00 N ATOM 134 CA LEU A 10 1.181 -3.370 -10.385 1.00 0.00 C ATOM 135 C LEU A 10 1.528 -4.422 -11.445 1.00 0.00 C ATOM 136 O LEU A 10 2.703 -4.738 -11.627 1.00 0.00 O ATOM 137 CB LEU A 10 0.435 -4.011 -9.212 1.00 0.00 C ATOM 138 CG LEU A 10 0.431 -3.197 -7.904 1.00 0.00 C ATOM 139 CD1 LEU A 10 1.739 -2.446 -7.656 1.00 0.00 C ATOM 140 CD2 LEU A 10 -0.683 -2.159 -7.875 1.00 0.00 C ATOM 0 H LEU A 10 -0.466 -2.067 -10.492 1.00 0.00 H new ATOM 0 HA LEU A 10 2.119 -2.959 -10.011 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -0.598 -4.187 -9.513 1.00 0.00 H new ATOM 0 HB3 LEU A 10 0.879 -4.986 -9.011 1.00 0.00 H new ATOM 0 HG LEU A 10 0.283 -3.947 -7.127 1.00 0.00 H new ATOM 0 HD11 LEU A 10 1.669 -1.893 -6.719 1.00 0.00 H new ATOM 0 HD12 LEU A 10 2.562 -3.158 -7.597 1.00 0.00 H new ATOM 0 HD13 LEU A 10 1.920 -1.750 -8.475 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -0.645 -1.611 -6.934 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -0.555 -1.464 -8.705 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -1.648 -2.658 -7.965 1.00 0.00 H new ATOM 152 N MET A 11 0.521 -4.964 -12.142 1.00 0.00 N ATOM 153 CA MET A 11 0.719 -5.982 -13.164 1.00 0.00 C ATOM 154 C MET A 11 1.697 -5.529 -14.237 1.00 0.00 C ATOM 155 O MET A 11 2.598 -6.276 -14.605 1.00 0.00 O ATOM 156 CB MET A 11 -0.611 -6.341 -13.828 1.00 0.00 C ATOM 157 CG MET A 11 -1.555 -7.006 -12.836 1.00 0.00 C ATOM 158 SD MET A 11 -0.969 -8.565 -12.137 1.00 0.00 S ATOM 159 CE MET A 11 -2.197 -8.652 -10.816 1.00 0.00 C ATOM 0 H MET A 11 -0.456 -4.703 -12.007 1.00 0.00 H new ATOM 0 HA MET A 11 1.135 -6.856 -12.662 1.00 0.00 H new ATOM 0 HB2 MET A 11 -1.076 -5.440 -14.230 1.00 0.00 H new ATOM 0 HB3 MET A 11 -0.432 -7.010 -14.670 1.00 0.00 H new ATOM 0 HG2 MET A 11 -1.746 -6.310 -12.019 1.00 0.00 H new ATOM 0 HG3 MET A 11 -2.509 -7.185 -13.332 1.00 0.00 H new ATOM 0 HE1 MET A 11 -2.116 -9.612 -10.307 1.00 0.00 H new ATOM 0 HE2 MET A 11 -2.021 -7.847 -10.102 1.00 0.00 H new ATOM 0 HE3 MET A 11 -3.196 -8.549 -11.240 1.00 0.00 H new ATOM 169 N GLN A 12 1.518 -4.306 -14.741 1.00 0.00 N ATOM 170 CA GLN A 12 2.357 -3.758 -15.787 1.00 0.00 C ATOM 171 C GLN A 12 3.824 -3.797 -15.367 1.00 0.00 C ATOM 172 O GLN A 12 4.675 -4.311 -16.098 1.00 0.00 O ATOM 173 CB GLN A 12 1.861 -2.347 -16.085 1.00 0.00 C ATOM 174 CG GLN A 12 2.556 -1.785 -17.313 1.00 0.00 C ATOM 175 CD GLN A 12 2.273 -2.611 -18.560 1.00 0.00 C ATOM 176 OE1 GLN A 12 3.136 -3.346 -19.032 1.00 0.00 O ATOM 177 NE2 GLN A 12 1.065 -2.499 -19.106 1.00 0.00 N ATOM 0 H GLN A 12 0.782 -3.673 -14.428 1.00 0.00 H new ATOM 0 HA GLN A 12 2.293 -4.351 -16.699 1.00 0.00 H new ATOM 0 HB2 GLN A 12 0.783 -2.361 -16.245 1.00 0.00 H new ATOM 0 HB3 GLN A 12 2.048 -1.701 -15.227 1.00 0.00 H new ATOM 0 HG2 GLN A 12 2.228 -0.758 -17.477 1.00 0.00 H new ATOM 0 HG3 GLN A 12 3.631 -1.752 -17.137 1.00 0.00 H new ATOM 0 HE21 GLN A 12 0.372 -1.879 -18.688 1.00 0.00 H new ATOM 0 HE22 GLN A 12 0.832 -3.033 -19.943 1.00 0.00 H new ATOM 186 N LEU A 13 4.114 -3.249 -14.181 1.00 0.00 N ATOM 187 CA LEU A 13 5.448 -3.311 -13.618 1.00 0.00 C ATOM 188 C LEU A 13 5.908 -4.760 -13.525 1.00 0.00 C ATOM 189 O LEU A 13 7.013 -5.080 -13.951 1.00 0.00 O ATOM 190 CB LEU A 13 5.478 -2.641 -12.239 1.00 0.00 C ATOM 191 CG LEU A 13 6.850 -2.833 -11.577 1.00 0.00 C ATOM 192 CD1 LEU A 13 7.963 -2.180 -12.393 1.00 0.00 C ATOM 193 CD2 LEU A 13 6.848 -2.216 -10.186 1.00 0.00 C ATOM 0 H LEU A 13 3.434 -2.759 -13.599 1.00 0.00 H new ATOM 0 HA LEU A 13 6.133 -2.772 -14.272 1.00 0.00 H new ATOM 0 HB2 LEU A 13 5.262 -1.577 -12.340 1.00 0.00 H new ATOM 0 HB3 LEU A 13 4.699 -3.065 -11.605 1.00 0.00 H new ATOM 0 HG LEU A 13 7.036 -3.906 -11.519 1.00 0.00 H new ATOM 0 HD11 LEU A 13 8.919 -2.336 -11.894 1.00 0.00 H new ATOM 0 HD12 LEU A 13 7.995 -2.626 -13.387 1.00 0.00 H new ATOM 0 HD13 LEU A 13 7.770 -1.111 -12.481 1.00 0.00 H new ATOM 0 HD21 LEU A 13 7.825 -2.357 -9.724 1.00 0.00 H new ATOM 0 HD22 LEU A 13 6.632 -1.150 -10.261 1.00 0.00 H new ATOM 0 HD23 LEU A 13 6.085 -2.698 -9.575 1.00 0.00 H new ATOM 205 N ASN A 14 5.063 -5.632 -12.966 1.00 0.00 N ATOM 206 CA ASN A 14 5.408 -7.033 -12.780 1.00 0.00 C ATOM 207 C ASN A 14 5.816 -7.667 -14.105 1.00 0.00 C ATOM 208 O ASN A 14 6.762 -8.447 -14.158 1.00 0.00 O ATOM 209 CB ASN A 14 4.224 -7.769 -12.146 1.00 0.00 C ATOM 210 CG ASN A 14 4.638 -9.162 -11.692 1.00 0.00 C ATOM 211 OD1 ASN A 14 5.684 -9.327 -11.072 1.00 0.00 O ATOM 212 ND2 ASN A 14 3.818 -10.165 -11.999 1.00 0.00 N ATOM 0 H ASN A 14 4.131 -5.384 -12.635 1.00 0.00 H new ATOM 0 HA ASN A 14 6.263 -7.110 -12.109 1.00 0.00 H new ATOM 0 HB2 ASN A 14 3.849 -7.200 -11.295 1.00 0.00 H new ATOM 0 HB3 ASN A 14 3.408 -7.843 -12.865 1.00 0.00 H new ATOM 0 HD21 ASN A 14 4.049 -11.118 -11.717 1.00 0.00 H new ATOM 0 HD22 ASN A 14 2.958 -9.981 -12.516 1.00 0.00 H new ATOM 219 N GLU A 15 5.095 -7.326 -15.171 1.00 0.00 N ATOM 220 CA GLU A 15 5.415 -7.744 -16.521 1.00 0.00 C ATOM 221 C GLU A 15 6.842 -7.336 -16.885 1.00 0.00 C ATOM 222 O GLU A 15 7.691 -8.194 -17.130 1.00 0.00 O ATOM 223 CB GLU A 15 4.390 -7.156 -17.485 1.00 0.00 C ATOM 224 CG GLU A 15 4.489 -7.831 -18.853 1.00 0.00 C ATOM 225 CD GLU A 15 3.386 -7.339 -19.789 1.00 0.00 C ATOM 226 OE1 GLU A 15 2.203 -7.440 -19.391 1.00 0.00 O1- ATOM 227 OE2 GLU A 15 3.730 -6.865 -20.895 1.00 0.00 O ATOM 0 H GLU A 15 4.260 -6.742 -15.113 1.00 0.00 H new ATOM 0 HA GLU A 15 5.368 -8.831 -16.592 1.00 0.00 H new ATOM 0 HB2 GLU A 15 3.386 -7.286 -17.081 1.00 0.00 H new ATOM 0 HB3 GLU A 15 4.555 -6.084 -17.590 1.00 0.00 H new ATOM 0 HG2 GLU A 15 5.464 -7.624 -19.294 1.00 0.00 H new ATOM 0 HG3 GLU A 15 4.415 -8.912 -18.735 1.00 0.00 H new ATOM 296 N LEU A 20 14.433 -6.534 -9.586 1.00 0.00 N ATOM 297 CA LEU A 20 14.458 -5.219 -8.964 1.00 0.00 C ATOM 298 C LEU A 20 14.321 -5.240 -7.448 1.00 0.00 C ATOM 299 O LEU A 20 14.183 -6.301 -6.841 1.00 0.00 O ATOM 300 CB LEU A 20 13.366 -4.370 -9.611 1.00 0.00 C ATOM 301 CG LEU A 20 11.914 -4.603 -9.175 1.00 0.00 C ATOM 302 CD1 LEU A 20 11.533 -6.074 -9.011 1.00 0.00 C ATOM 303 CD2 LEU A 20 11.642 -3.889 -7.858 1.00 0.00 C ATOM 0 HA LEU A 20 15.443 -4.786 -9.137 1.00 0.00 H new ATOM 0 HB2 LEU A 20 13.605 -3.323 -9.427 1.00 0.00 H new ATOM 0 HB3 LEU A 20 13.419 -4.524 -10.689 1.00 0.00 H new ATOM 0 HG LEU A 20 11.304 -4.201 -9.984 1.00 0.00 H new ATOM 0 HD11 LEU A 20 10.491 -6.147 -8.701 1.00 0.00 H new ATOM 0 HD12 LEU A 20 11.667 -6.593 -9.960 1.00 0.00 H new ATOM 0 HD13 LEU A 20 12.170 -6.533 -8.254 1.00 0.00 H new ATOM 0 HD21 LEU A 20 10.608 -4.061 -7.558 1.00 0.00 H new ATOM 0 HD22 LEU A 20 12.312 -4.275 -7.090 1.00 0.00 H new ATOM 0 HD23 LEU A 20 11.810 -2.819 -7.982 1.00 0.00 H new ATOM 315 N GLN A 21 14.360 -4.045 -6.845 1.00 0.00 N ATOM 316 CA GLN A 21 14.229 -3.883 -5.400 1.00 0.00 C ATOM 317 C GLN A 21 13.280 -2.742 -5.030 1.00 0.00 C ATOM 318 O GLN A 21 13.355 -1.664 -5.617 1.00 0.00 O ATOM 319 CB GLN A 21 15.612 -3.611 -4.809 1.00 0.00 C ATOM 320 CG GLN A 21 16.654 -4.589 -5.357 1.00 0.00 C ATOM 321 CD GLN A 21 17.859 -4.697 -4.435 1.00 0.00 C ATOM 322 OE1 GLN A 21 17.954 -5.621 -3.632 1.00 0.00 O ATOM 323 NE2 GLN A 21 18.793 -3.757 -4.536 1.00 0.00 N ATOM 0 H GLN A 21 14.483 -3.167 -7.349 1.00 0.00 H new ATOM 0 HA GLN A 21 13.806 -4.801 -4.992 1.00 0.00 H new ATOM 0 HB2 GLN A 21 15.913 -2.589 -5.039 1.00 0.00 H new ATOM 0 HB3 GLN A 21 15.568 -3.694 -3.723 1.00 0.00 H new ATOM 0 HG2 GLN A 21 16.201 -5.573 -5.481 1.00 0.00 H new ATOM 0 HG3 GLN A 21 16.979 -4.260 -6.344 1.00 0.00 H new ATOM 0 HE21 GLN A 21 18.685 -3.002 -5.213 1.00 0.00 H new ATOM 0 HE22 GLN A 21 19.617 -3.791 -3.936 1.00 0.00 H new ATOM 332 N TYR A 22 12.387 -2.974 -4.060 1.00 0.00 N ATOM 333 CA TYR A 22 11.556 -1.919 -3.484 1.00 0.00 C ATOM 334 C TYR A 22 12.123 -1.587 -2.108 1.00 0.00 C ATOM 335 O TYR A 22 12.395 -2.482 -1.310 1.00 0.00 O ATOM 336 CB TYR A 22 10.091 -2.364 -3.359 1.00 0.00 C ATOM 337 CG TYR A 22 9.206 -1.840 -4.472 1.00 0.00 C ATOM 338 CD1 TYR A 22 9.351 -2.406 -5.746 1.00 0.00 C ATOM 339 CD2 TYR A 22 8.264 -0.814 -4.260 1.00 0.00 C ATOM 340 CE1 TYR A 22 8.594 -1.936 -6.824 1.00 0.00 C ATOM 341 CE2 TYR A 22 7.533 -0.316 -5.347 1.00 0.00 C ATOM 342 CZ TYR A 22 7.694 -0.872 -6.629 1.00 0.00 C ATOM 343 OH TYR A 22 6.983 -0.380 -7.676 1.00 0.00 O ATOM 0 H TYR A 22 12.223 -3.896 -3.656 1.00 0.00 H new ATOM 0 HA TYR A 22 11.570 -1.044 -4.134 1.00 0.00 H new ATOM 0 HB2 TYR A 22 10.049 -3.453 -3.354 1.00 0.00 H new ATOM 0 HB3 TYR A 22 9.697 -2.025 -2.401 1.00 0.00 H new ATOM 0 HD1 TYR A 22 10.054 -3.212 -5.897 1.00 0.00 H new ATOM 0 HD2 TYR A 22 8.107 -0.415 -3.269 1.00 0.00 H new ATOM 0 HE1 TYR A 22 8.699 -2.387 -7.800 1.00 0.00 H new ATOM 0 HE2 TYR A 22 6.841 0.500 -5.199 1.00 0.00 H new ATOM 0 HH TYR A 22 6.534 0.448 -7.406 1.00 0.00 H new ATOM 353 N MET A 23 12.296 -0.292 -1.841 1.00 0.00 N ATOM 354 CA MET A 23 12.826 0.197 -0.571 1.00 0.00 C ATOM 355 C MET A 23 11.979 1.360 -0.055 1.00 0.00 C ATOM 356 O MET A 23 11.510 2.188 -0.834 1.00 0.00 O ATOM 357 CB MET A 23 14.311 0.553 -0.711 1.00 0.00 C ATOM 358 CG MET A 23 14.557 1.644 -1.755 1.00 0.00 C ATOM 359 SD MET A 23 16.303 1.994 -2.082 1.00 0.00 S ATOM 360 CE MET A 23 16.685 0.579 -3.147 1.00 0.00 C ATOM 0 H MET A 23 12.071 0.450 -2.504 1.00 0.00 H new ATOM 0 HA MET A 23 12.764 -0.593 0.177 1.00 0.00 H new ATOM 0 HB2 MET A 23 14.694 0.885 0.254 1.00 0.00 H new ATOM 0 HB3 MET A 23 14.871 -0.341 -0.986 1.00 0.00 H new ATOM 0 HG2 MET A 23 14.078 1.350 -2.689 1.00 0.00 H new ATOM 0 HG3 MET A 23 14.072 2.562 -1.423 1.00 0.00 H new ATOM 0 HE1 MET A 23 17.710 0.662 -3.509 1.00 0.00 H new ATOM 0 HE2 MET A 23 16.575 -0.344 -2.578 1.00 0.00 H new ATOM 0 HE3 MET A 23 16.000 0.567 -3.995 1.00 0.00 H new ATOM 370 N LEU A 24 11.785 1.421 1.266 1.00 0.00 N ATOM 371 CA LEU A 24 10.894 2.391 1.891 1.00 0.00 C ATOM 372 C LEU A 24 11.708 3.501 2.547 1.00 0.00 C ATOM 373 O LEU A 24 12.659 3.260 3.290 1.00 0.00 O ATOM 374 CB LEU A 24 10.005 1.654 2.906 1.00 0.00 C ATOM 375 CG LEU A 24 8.983 2.520 3.659 1.00 0.00 C ATOM 376 CD1 LEU A 24 9.594 3.304 4.823 1.00 0.00 C ATOM 377 CD2 LEU A 24 8.198 3.468 2.752 1.00 0.00 C ATOM 0 H LEU A 24 12.244 0.796 1.929 1.00 0.00 H new ATOM 0 HA LEU A 24 10.254 2.861 1.144 1.00 0.00 H new ATOM 0 HB2 LEU A 24 9.467 0.865 2.382 1.00 0.00 H new ATOM 0 HB3 LEU A 24 10.650 1.168 3.638 1.00 0.00 H new ATOM 0 HG LEU A 24 8.281 1.795 4.071 1.00 0.00 H new ATOM 0 HD11 LEU A 24 8.818 3.894 5.311 1.00 0.00 H new ATOM 0 HD12 LEU A 24 10.028 2.609 5.542 1.00 0.00 H new ATOM 0 HD13 LEU A 24 10.372 3.968 4.446 1.00 0.00 H new ATOM 0 HD21 LEU A 24 7.496 4.047 3.352 1.00 0.00 H new ATOM 0 HD22 LEU A 24 8.888 4.144 2.248 1.00 0.00 H new ATOM 0 HD23 LEU A 24 7.649 2.889 2.009 1.00 0.00 H new ATOM 389 N LEU A 25 11.289 4.725 2.233 1.00 0.00 N ATOM 390 CA LEU A 25 11.777 5.986 2.752 1.00 0.00 C ATOM 391 C LEU A 25 10.556 6.690 3.336 1.00 0.00 C ATOM 392 O LEU A 25 9.461 6.148 3.246 1.00 0.00 O ATOM 393 CB LEU A 25 12.415 6.808 1.622 1.00 0.00 C ATOM 394 CG LEU A 25 13.532 6.064 0.882 1.00 0.00 C ATOM 395 CD1 LEU A 25 14.035 6.926 -0.274 1.00 0.00 C ATOM 396 CD2 LEU A 25 14.701 5.770 1.820 1.00 0.00 C ATOM 0 H LEU A 25 10.540 4.864 1.555 1.00 0.00 H new ATOM 0 HA LEU A 25 12.548 5.852 3.511 1.00 0.00 H new ATOM 0 HB2 LEU A 25 11.642 7.090 0.907 1.00 0.00 H new ATOM 0 HB3 LEU A 25 12.818 7.732 2.038 1.00 0.00 H new ATOM 0 HG LEU A 25 13.130 5.122 0.508 1.00 0.00 H new ATOM 0 HD11 LEU A 25 14.830 6.399 -0.802 1.00 0.00 H new ATOM 0 HD12 LEU A 25 13.214 7.127 -0.962 1.00 0.00 H new ATOM 0 HD13 LEU A 25 14.421 7.868 0.116 1.00 0.00 H new ATOM 0 HD21 LEU A 25 15.482 5.241 1.273 1.00 0.00 H new ATOM 0 HD22 LEU A 25 15.100 6.707 2.208 1.00 0.00 H new ATOM 0 HD23 LEU A 25 14.356 5.151 2.649 1.00 0.00 H new ATOM 408 N SER A 26 10.748 7.878 3.916 1.00 0.00 N ATOM 409 CA SER A 26 9.833 8.614 4.793 1.00 0.00 C ATOM 410 C SER A 26 8.682 7.894 5.474 1.00 0.00 C ATOM 411 O SER A 26 8.219 6.807 5.153 1.00 0.00 O ATOM 412 CB SER A 26 9.175 9.752 4.050 1.00 0.00 C ATOM 413 OG SER A 26 8.731 10.744 4.950 1.00 0.00 O ATOM 0 H SER A 26 11.618 8.391 3.773 1.00 0.00 H new ATOM 0 HA SER A 26 10.533 8.888 5.582 1.00 0.00 H new ATOM 0 HB2 SER A 26 9.880 10.186 3.341 1.00 0.00 H new ATOM 0 HB3 SER A 26 8.332 9.376 3.471 1.00 0.00 H new ATOM 0 HG SER A 26 7.777 10.616 5.134 1.00 0.00 H new ATOM 419 N GLN A 27 8.226 8.599 6.493 1.00 0.00 N ATOM 420 CA GLN A 27 7.295 8.141 7.471 1.00 0.00 C ATOM 421 C GLN A 27 7.208 9.213 8.552 1.00 0.00 C ATOM 422 O GLN A 27 7.750 9.059 9.646 1.00 0.00 O ATOM 423 CB GLN A 27 7.678 6.748 7.961 1.00 0.00 C ATOM 424 CG GLN A 27 7.059 6.372 9.306 1.00 0.00 C ATOM 425 CD GLN A 27 5.679 6.986 9.543 1.00 0.00 C ATOM 426 OE1 GLN A 27 5.376 7.428 10.647 1.00 0.00 O ATOM 427 NE2 GLN A 27 4.827 7.026 8.524 1.00 0.00 N ATOM 0 H GLN A 27 8.522 9.561 6.657 1.00 0.00 H new ATOM 0 HA GLN A 27 6.293 8.010 7.064 1.00 0.00 H new ATOM 0 HB2 GLN A 27 7.373 6.015 7.214 1.00 0.00 H new ATOM 0 HB3 GLN A 27 8.763 6.688 8.042 1.00 0.00 H new ATOM 0 HG2 GLN A 27 6.979 5.287 9.368 1.00 0.00 H new ATOM 0 HG3 GLN A 27 7.729 6.688 10.105 1.00 0.00 H new ATOM 0 HE21 GLN A 27 5.101 6.652 7.615 1.00 0.00 H new ATOM 0 HE22 GLN A 27 3.899 7.430 8.651 1.00 0.00 H new ATOM 436 N THR A 28 6.526 10.313 8.250 1.00 0.00 N ATOM 437 CA THR A 28 6.419 11.421 9.187 1.00 0.00 C ATOM 438 C THR A 28 5.262 12.330 8.790 1.00 0.00 C ATOM 439 O THR A 28 4.804 12.300 7.649 1.00 0.00 O ATOM 440 CB THR A 28 7.743 12.190 9.228 1.00 0.00 C ATOM 441 OG1 THR A 28 7.619 13.333 10.048 1.00 0.00 O ATOM 442 CG2 THR A 28 8.186 12.615 7.828 1.00 0.00 C ATOM 0 H THR A 28 6.041 10.459 7.365 1.00 0.00 H new ATOM 0 HA THR A 28 6.215 11.037 10.187 1.00 0.00 H new ATOM 0 HB THR A 28 8.499 11.522 9.641 1.00 0.00 H new ATOM 0 HG1 THR A 28 8.472 13.815 10.068 1.00 0.00 H new ATOM 0 HG21 THR A 28 9.129 13.158 7.894 1.00 0.00 H new ATOM 0 HG22 THR A 28 8.319 11.731 7.205 1.00 0.00 H new ATOM 0 HG23 THR A 28 7.426 13.259 7.386 1.00 0.00 H new ATOM 450 N GLY A 29 4.785 13.141 9.737 1.00 0.00 N ATOM 451 CA GLY A 29 3.642 14.010 9.535 1.00 0.00 C ATOM 452 C GLY A 29 2.759 13.985 10.781 1.00 0.00 C ATOM 453 O GLY A 29 3.207 13.573 11.851 1.00 0.00 O ATOM 0 H GLY A 29 5.190 13.208 10.671 1.00 0.00 H new ATOM 0 HA2 GLY A 29 3.976 15.028 9.333 1.00 0.00 H new ATOM 0 HA3 GLY A 29 3.072 13.683 8.665 1.00 0.00 H new ATOM 457 N PRO A 30 1.504 14.424 10.653 1.00 0.00 N ATOM 458 CA PRO A 30 0.522 14.346 11.714 1.00 0.00 C ATOM 459 C PRO A 30 0.124 12.888 11.922 1.00 0.00 C ATOM 460 O PRO A 30 0.446 12.029 11.101 1.00 0.00 O ATOM 461 CB PRO A 30 -0.663 15.184 11.236 1.00 0.00 C ATOM 462 CG PRO A 30 -0.560 15.087 9.714 1.00 0.00 C ATOM 463 CD PRO A 30 0.947 15.021 9.458 1.00 0.00 C ATOM 0 HA PRO A 30 0.898 14.717 12.668 1.00 0.00 H new ATOM 0 HB2 PRO A 30 -1.611 14.789 11.602 1.00 0.00 H new ATOM 0 HB3 PRO A 30 -0.593 16.216 11.580 1.00 0.00 H new ATOM 0 HG2 PRO A 30 -1.070 14.202 9.333 1.00 0.00 H new ATOM 0 HG3 PRO A 30 -1.012 15.950 9.226 1.00 0.00 H new ATOM 0 HD2 PRO A 30 1.172 14.422 8.576 1.00 0.00 H new ATOM 0 HD3 PRO A 30 1.361 16.014 9.283 1.00 0.00 H new ATOM 471 N VAL A 31 -0.578 12.599 13.019 1.00 0.00 N ATOM 472 CA VAL A 31 -0.921 11.232 13.381 1.00 0.00 C ATOM 473 C VAL A 31 -1.887 10.577 12.396 1.00 0.00 C ATOM 474 O VAL A 31 -2.086 9.367 12.461 1.00 0.00 O ATOM 475 CB VAL A 31 -1.498 11.226 14.801 1.00 0.00 C ATOM 476 CG1 VAL A 31 -2.987 11.579 14.791 1.00 0.00 C ATOM 477 CG2 VAL A 31 -1.284 9.862 15.454 1.00 0.00 C ATOM 0 H VAL A 31 -0.920 13.303 13.673 1.00 0.00 H new ATOM 0 HA VAL A 31 -0.010 10.635 13.342 1.00 0.00 H new ATOM 0 HB VAL A 31 -0.973 11.984 15.383 1.00 0.00 H new ATOM 0 HG11 VAL A 31 -3.371 11.567 15.811 1.00 0.00 H new ATOM 0 HG12 VAL A 31 -3.123 12.573 14.364 1.00 0.00 H new ATOM 0 HG13 VAL A 31 -3.530 10.849 14.191 1.00 0.00 H new ATOM 0 HG21 VAL A 31 -1.699 9.872 16.462 1.00 0.00 H new ATOM 0 HG22 VAL A 31 -1.784 9.094 14.864 1.00 0.00 H new ATOM 0 HG23 VAL A 31 -0.217 9.645 15.503 1.00 0.00 H new ATOM 487 N HIS A 32 -2.488 11.349 11.488 1.00 0.00 N ATOM 488 CA HIS A 32 -3.541 10.825 10.624 1.00 0.00 C ATOM 489 C HIS A 32 -3.275 11.077 9.141 1.00 0.00 C ATOM 490 O HIS A 32 -4.062 10.650 8.298 1.00 0.00 O ATOM 491 CB HIS A 32 -4.884 11.384 11.096 1.00 0.00 C ATOM 492 CG HIS A 32 -4.959 12.887 11.104 1.00 0.00 C ATOM 493 ND1 HIS A 32 -5.127 13.681 12.243 1.00 0.00 N ATOM 494 CD2 HIS A 32 -4.873 13.695 10.006 1.00 0.00 C ATOM 495 CE1 HIS A 32 -5.130 14.947 11.800 1.00 0.00 C ATOM 496 NE2 HIS A 32 -4.980 14.990 10.463 1.00 0.00 N ATOM 0 H HIS A 32 -2.264 12.332 11.335 1.00 0.00 H new ATOM 0 HA HIS A 32 -3.562 9.739 10.710 1.00 0.00 H new ATOM 0 HB2 HIS A 32 -5.673 10.996 10.452 1.00 0.00 H new ATOM 0 HB3 HIS A 32 -5.084 11.016 12.102 1.00 0.00 H new ATOM 0 HD2 HIS A 32 -4.746 13.380 8.981 1.00 0.00 H new ATOM 0 HE1 HIS A 32 -5.238 15.816 12.432 1.00 0.00 H new ATOM 0 HE2 HIS A 32 -4.951 15.833 9.889 1.00 0.00 H new ATOM 504 N ALA A 33 -2.174 11.762 8.809 1.00 0.00 N ATOM 505 CA ALA A 33 -1.714 11.855 7.432 1.00 0.00 C ATOM 506 C ALA A 33 -0.200 11.633 7.405 1.00 0.00 C ATOM 507 O ALA A 33 0.566 12.585 7.273 1.00 0.00 O ATOM 508 CB ALA A 33 -2.131 13.195 6.827 1.00 0.00 C ATOM 0 H ALA A 33 -1.589 12.258 9.482 1.00 0.00 H new ATOM 0 HA ALA A 33 -2.176 11.083 6.816 1.00 0.00 H new ATOM 0 HB1 ALA A 33 -1.781 13.253 5.796 1.00 0.00 H new ATOM 0 HB2 ALA A 33 -3.217 13.281 6.847 1.00 0.00 H new ATOM 0 HB3 ALA A 33 -1.692 14.008 7.406 1.00 0.00 H new ATOM 514 N PRO A 34 0.238 10.371 7.527 1.00 0.00 N ATOM 515 CA PRO A 34 1.638 9.986 7.540 1.00 0.00 C ATOM 516 C PRO A 34 2.195 10.000 6.122 1.00 0.00 C ATOM 517 O PRO A 34 1.536 9.506 5.208 1.00 0.00 O ATOM 518 CB PRO A 34 1.644 8.565 8.101 1.00 0.00 C ATOM 519 CG PRO A 34 0.311 8.000 7.619 1.00 0.00 C ATOM 520 CD PRO A 34 -0.619 9.208 7.674 1.00 0.00 C ATOM 0 HA PRO A 34 2.253 10.664 8.132 1.00 0.00 H new ATOM 0 HB2 PRO A 34 2.487 7.986 7.725 1.00 0.00 H new ATOM 0 HB3 PRO A 34 1.714 8.561 9.189 1.00 0.00 H new ATOM 0 HG2 PRO A 34 0.386 7.595 6.610 1.00 0.00 H new ATOM 0 HG3 PRO A 34 -0.040 7.192 8.261 1.00 0.00 H new ATOM 0 HD2 PRO A 34 -1.362 9.166 6.878 1.00 0.00 H new ATOM 0 HD3 PRO A 34 -1.164 9.240 8.617 1.00 0.00 H new ATOM 528 N LEU A 35 3.395 10.554 5.920 1.00 0.00 N ATOM 529 CA LEU A 35 3.986 10.570 4.589 1.00 0.00 C ATOM 530 C LEU A 35 5.072 9.516 4.476 1.00 0.00 C ATOM 531 O LEU A 35 6.072 9.525 5.199 1.00 0.00 O ATOM 532 CB LEU A 35 4.546 11.958 4.261 1.00 0.00 C ATOM 533 CG LEU A 35 5.058 12.128 2.823 1.00 0.00 C ATOM 534 CD1 LEU A 35 6.431 11.508 2.586 1.00 0.00 C ATOM 535 CD2 LEU A 35 4.064 11.568 1.817 1.00 0.00 C ATOM 0 H LEU A 35 3.962 10.988 6.648 1.00 0.00 H new ATOM 0 HA LEU A 35 3.205 10.338 3.865 1.00 0.00 H new ATOM 0 HB2 LEU A 35 3.768 12.700 4.444 1.00 0.00 H new ATOM 0 HB3 LEU A 35 5.362 12.176 4.950 1.00 0.00 H new ATOM 0 HG LEU A 35 5.163 13.203 2.678 1.00 0.00 H new ATOM 0 HD11 LEU A 35 6.728 11.667 1.549 1.00 0.00 H new ATOM 0 HD12 LEU A 35 7.160 11.975 3.248 1.00 0.00 H new ATOM 0 HD13 LEU A 35 6.388 10.438 2.791 1.00 0.00 H new ATOM 0 HD21 LEU A 35 4.453 11.702 0.808 1.00 0.00 H new ATOM 0 HD22 LEU A 35 3.911 10.506 2.009 1.00 0.00 H new ATOM 0 HD23 LEU A 35 3.114 12.094 1.913 1.00 0.00 H new ATOM 547 N PHE A 36 4.822 8.610 3.525 1.00 0.00 N ATOM 548 CA PHE A 36 5.677 7.493 3.185 1.00 0.00 C ATOM 549 C PHE A 36 6.126 7.664 1.743 1.00 0.00 C ATOM 550 O PHE A 36 5.318 7.993 0.873 1.00 0.00 O ATOM 551 CB PHE A 36 4.906 6.176 3.279 1.00 0.00 C ATOM 552 CG PHE A 36 4.654 5.639 4.668 1.00 0.00 C ATOM 553 CD1 PHE A 36 3.525 6.059 5.386 1.00 0.00 C ATOM 554 CD2 PHE A 36 5.545 4.715 5.233 1.00 0.00 C ATOM 555 CE1 PHE A 36 3.266 5.524 6.655 1.00 0.00 C ATOM 556 CE2 PHE A 36 5.285 4.184 6.504 1.00 0.00 C ATOM 557 CZ PHE A 36 4.139 4.577 7.209 1.00 0.00 C ATOM 0 H PHE A 36 3.979 8.646 2.952 1.00 0.00 H new ATOM 0 HA PHE A 36 6.521 7.469 3.874 1.00 0.00 H new ATOM 0 HB2 PHE A 36 3.944 6.308 2.785 1.00 0.00 H new ATOM 0 HB3 PHE A 36 5.452 5.420 2.715 1.00 0.00 H new ATOM 0 HD1 PHE A 36 2.856 6.793 4.962 1.00 0.00 H new ATOM 0 HD2 PHE A 36 6.429 4.413 4.690 1.00 0.00 H new ATOM 0 HE1 PHE A 36 2.393 5.841 7.207 1.00 0.00 H new ATOM 0 HE2 PHE A 36 5.969 3.471 6.941 1.00 0.00 H new ATOM 0 HZ PHE A 36 3.929 4.150 8.179 1.00 0.00 H new ATOM 567 N VAL A 37 7.413 7.441 1.485 1.00 0.00 N ATOM 568 CA VAL A 37 7.926 7.496 0.127 1.00 0.00 C ATOM 569 C VAL A 37 8.668 6.214 -0.180 1.00 0.00 C ATOM 570 O VAL A 37 9.684 5.908 0.434 1.00 0.00 O ATOM 571 CB VAL A 37 8.798 8.734 -0.114 1.00 0.00 C ATOM 572 CG1 VAL A 37 7.905 9.937 -0.347 1.00 0.00 C ATOM 573 CG2 VAL A 37 9.651 9.156 1.060 1.00 0.00 C ATOM 0 H VAL A 37 8.111 7.222 2.196 1.00 0.00 H new ATOM 0 HA VAL A 37 7.084 7.589 -0.559 1.00 0.00 H new ATOM 0 HB VAL A 37 9.435 8.449 -0.952 1.00 0.00 H new ATOM 0 HG11 VAL A 37 8.521 10.820 -0.519 1.00 0.00 H new ATOM 0 HG12 VAL A 37 7.275 9.759 -1.218 1.00 0.00 H new ATOM 0 HG13 VAL A 37 7.276 10.098 0.529 1.00 0.00 H new ATOM 0 HG21 VAL A 37 10.230 10.039 0.790 1.00 0.00 H new ATOM 0 HG22 VAL A 37 9.010 9.388 1.911 1.00 0.00 H new ATOM 0 HG23 VAL A 37 10.329 8.345 1.327 1.00 0.00 H new ATOM 583 N MET A 38 8.156 5.455 -1.144 1.00 0.00 N ATOM 584 CA MET A 38 8.749 4.186 -1.511 1.00 0.00 C ATOM 585 C MET A 38 9.475 4.405 -2.819 1.00 0.00 C ATOM 586 O MET A 38 8.934 5.039 -3.725 1.00 0.00 O ATOM 587 CB MET A 38 7.675 3.117 -1.668 1.00 0.00 C ATOM 588 CG MET A 38 7.085 2.845 -0.291 1.00 0.00 C ATOM 589 SD MET A 38 5.916 1.473 -0.192 1.00 0.00 S ATOM 590 CE MET A 38 6.903 0.341 0.807 1.00 0.00 C ATOM 0 H MET A 38 7.327 5.704 -1.684 1.00 0.00 H new ATOM 0 HA MET A 38 9.435 3.840 -0.738 1.00 0.00 H new ATOM 0 HB2 MET A 38 6.899 3.453 -2.356 1.00 0.00 H new ATOM 0 HB3 MET A 38 8.101 2.206 -2.088 1.00 0.00 H new ATOM 0 HG2 MET A 38 7.904 2.650 0.402 1.00 0.00 H new ATOM 0 HG3 MET A 38 6.584 3.750 0.054 1.00 0.00 H new ATOM 0 HE1 MET A 38 6.482 -0.662 0.743 1.00 0.00 H new ATOM 0 HE2 MET A 38 7.928 0.329 0.437 1.00 0.00 H new ATOM 0 HE3 MET A 38 6.896 0.672 1.846 1.00 0.00 H new ATOM 600 N SER A 39 10.696 3.886 -2.920 1.00 0.00 N ATOM 601 CA SER A 39 11.483 4.061 -4.114 1.00 0.00 C ATOM 602 C SER A 39 11.850 2.694 -4.674 1.00 0.00 C ATOM 603 O SER A 39 12.245 1.788 -3.944 1.00 0.00 O ATOM 604 CB SER A 39 12.679 4.967 -3.825 1.00 0.00 C ATOM 605 OG SER A 39 13.662 4.290 -3.075 1.00 0.00 O ATOM 0 H SER A 39 11.151 3.344 -2.186 1.00 0.00 H new ATOM 0 HA SER A 39 10.913 4.571 -4.890 1.00 0.00 H new ATOM 0 HB2 SER A 39 13.110 5.315 -4.764 1.00 0.00 H new ATOM 0 HB3 SER A 39 12.346 5.850 -3.280 1.00 0.00 H new ATOM 0 HG SER A 39 14.417 4.892 -2.906 1.00 0.00 H new ATOM 611 N VAL A 40 11.706 2.548 -5.991 1.00 0.00 N ATOM 612 CA VAL A 40 11.951 1.284 -6.665 1.00 0.00 C ATOM 613 C VAL A 40 13.208 1.385 -7.517 1.00 0.00 C ATOM 614 O VAL A 40 13.401 2.372 -8.226 1.00 0.00 O ATOM 615 CB VAL A 40 10.725 0.890 -7.494 1.00 0.00 C ATOM 616 CG1 VAL A 40 10.394 1.933 -8.557 1.00 0.00 C ATOM 617 CG2 VAL A 40 10.960 -0.446 -8.187 1.00 0.00 C ATOM 0 H VAL A 40 11.417 3.302 -6.614 1.00 0.00 H new ATOM 0 HA VAL A 40 12.117 0.499 -5.928 1.00 0.00 H new ATOM 0 HB VAL A 40 9.887 0.817 -6.801 1.00 0.00 H new ATOM 0 HG11 VAL A 40 9.518 1.612 -9.121 1.00 0.00 H new ATOM 0 HG12 VAL A 40 10.186 2.889 -8.076 1.00 0.00 H new ATOM 0 HG13 VAL A 40 11.241 2.044 -9.234 1.00 0.00 H new ATOM 0 HG21 VAL A 40 10.080 -0.712 -8.772 1.00 0.00 H new ATOM 0 HG22 VAL A 40 11.824 -0.367 -8.847 1.00 0.00 H new ATOM 0 HG23 VAL A 40 11.145 -1.217 -7.439 1.00 0.00 H new ATOM 627 N GLU A 41 14.056 0.358 -7.442 1.00 0.00 N ATOM 628 CA GLU A 41 15.351 0.335 -8.104 1.00 0.00 C ATOM 629 C GLU A 41 15.378 -0.751 -9.177 1.00 0.00 C ATOM 630 O GLU A 41 15.266 -1.938 -8.865 1.00 0.00 O ATOM 631 CB GLU A 41 16.434 0.067 -7.055 1.00 0.00 C ATOM 632 CG GLU A 41 17.806 -0.087 -7.712 1.00 0.00 C ATOM 633 CD GLU A 41 18.885 -0.327 -6.660 1.00 0.00 C ATOM 634 OE1 GLU A 41 18.892 -1.442 -6.094 1.00 0.00 O ATOM 635 OE2 GLU A 41 19.690 0.603 -6.431 1.00 0.00 O1- ATOM 0 H GLU A 41 13.855 -0.490 -6.912 1.00 0.00 H new ATOM 0 HA GLU A 41 15.533 1.295 -8.587 1.00 0.00 H new ATOM 0 HB2 GLU A 41 16.461 0.886 -6.337 1.00 0.00 H new ATOM 0 HB3 GLU A 41 16.190 -0.837 -6.498 1.00 0.00 H new ATOM 0 HG2 GLU A 41 17.786 -0.919 -8.416 1.00 0.00 H new ATOM 0 HG3 GLU A 41 18.043 0.810 -8.285 1.00 0.00 H new ATOM 642 N VAL A 42 15.531 -0.322 -10.434 1.00 0.00 N ATOM 643 CA VAL A 42 15.599 -1.196 -11.598 1.00 0.00 C ATOM 644 C VAL A 42 16.744 -0.725 -12.491 1.00 0.00 C ATOM 645 O VAL A 42 16.850 0.465 -12.767 1.00 0.00 O ATOM 646 CB VAL A 42 14.294 -1.117 -12.400 1.00 0.00 C ATOM 647 CG1 VAL A 42 14.312 -2.191 -13.484 1.00 0.00 C ATOM 648 CG2 VAL A 42 13.047 -1.320 -11.541 1.00 0.00 C ATOM 0 H VAL A 42 15.612 0.667 -10.670 1.00 0.00 H new ATOM 0 HA VAL A 42 15.757 -2.223 -11.267 1.00 0.00 H new ATOM 0 HB VAL A 42 14.242 -0.114 -12.823 1.00 0.00 H new ATOM 0 HG11 VAL A 42 13.388 -2.142 -14.060 1.00 0.00 H new ATOM 0 HG12 VAL A 42 15.161 -2.025 -14.147 1.00 0.00 H new ATOM 0 HG13 VAL A 42 14.400 -3.174 -13.021 1.00 0.00 H new ATOM 0 HG21 VAL A 42 12.158 -1.252 -12.168 1.00 0.00 H new ATOM 0 HG22 VAL A 42 13.085 -2.303 -11.071 1.00 0.00 H new ATOM 0 HG23 VAL A 42 13.007 -0.550 -10.770 1.00 0.00 H new ATOM 658 N ASN A 43 17.602 -1.641 -12.948 1.00 0.00 N ATOM 659 CA ASN A 43 18.731 -1.317 -13.817 1.00 0.00 C ATOM 660 C ASN A 43 19.583 -0.147 -13.293 1.00 0.00 C ATOM 661 O ASN A 43 20.244 0.536 -14.069 1.00 0.00 O ATOM 662 CB ASN A 43 18.208 -1.075 -15.240 1.00 0.00 C ATOM 663 CG ASN A 43 19.317 -1.110 -16.284 1.00 0.00 C ATOM 664 OD1 ASN A 43 20.453 -1.490 -16.003 1.00 0.00 O ATOM 665 ND2 ASN A 43 18.993 -0.713 -17.510 1.00 0.00 N ATOM 0 H ASN A 43 17.530 -2.633 -12.723 1.00 0.00 H new ATOM 0 HA ASN A 43 19.414 -2.166 -13.827 1.00 0.00 H new ATOM 0 HB2 ASN A 43 17.461 -1.831 -15.483 1.00 0.00 H new ATOM 0 HB3 ASN A 43 17.707 -0.108 -15.280 1.00 0.00 H new ATOM 0 HD21 ASN A 43 19.695 -0.718 -18.250 1.00 0.00 H new ATOM 0 HD22 ASN A 43 18.042 -0.404 -17.711 1.00 0.00 H new ATOM 672 N GLY A 44 19.575 0.093 -11.976 1.00 0.00 N ATOM 673 CA GLY A 44 20.362 1.152 -11.356 1.00 0.00 C ATOM 674 C GLY A 44 19.681 2.512 -11.410 1.00 0.00 C ATOM 675 O GLY A 44 20.292 3.517 -11.050 1.00 0.00 O ATOM 0 H GLY A 44 19.019 -0.447 -11.313 1.00 0.00 H new ATOM 0 HA2 GLY A 44 20.556 0.891 -10.316 1.00 0.00 H new ATOM 0 HA3 GLY A 44 21.329 1.217 -11.854 1.00 0.00 H new ATOM 679 N GLN A 45 18.425 2.551 -11.853 1.00 0.00 N ATOM 680 CA GLN A 45 17.619 3.752 -11.827 1.00 0.00 C ATOM 681 C GLN A 45 16.640 3.576 -10.682 1.00 0.00 C ATOM 682 O GLN A 45 16.024 2.521 -10.540 1.00 0.00 O ATOM 683 CB GLN A 45 16.855 3.898 -13.140 1.00 0.00 C ATOM 684 CG GLN A 45 17.787 4.397 -14.236 1.00 0.00 C ATOM 685 CD GLN A 45 17.122 4.409 -15.608 1.00 0.00 C ATOM 686 OE1 GLN A 45 15.903 4.316 -15.724 1.00 0.00 O ATOM 687 NE2 GLN A 45 17.925 4.521 -16.662 1.00 0.00 N ATOM 0 H GLN A 45 17.943 1.740 -12.241 1.00 0.00 H new ATOM 0 HA GLN A 45 18.235 4.642 -11.698 1.00 0.00 H new ATOM 0 HB2 GLN A 45 16.424 2.939 -13.427 1.00 0.00 H new ATOM 0 HB3 GLN A 45 16.026 4.594 -13.012 1.00 0.00 H new ATOM 0 HG2 GLN A 45 18.125 5.404 -13.991 1.00 0.00 H new ATOM 0 HG3 GLN A 45 18.673 3.763 -14.271 1.00 0.00 H new ATOM 0 HE21 GLN A 45 18.933 4.596 -16.529 1.00 0.00 H new ATOM 0 HE22 GLN A 45 17.532 4.532 -17.603 1.00 0.00 H new ATOM 696 N VAL A 46 16.501 4.617 -9.862 1.00 0.00 N ATOM 697 CA VAL A 46 15.638 4.557 -8.701 1.00 0.00 C ATOM 698 C VAL A 46 14.624 5.687 -8.804 1.00 0.00 C ATOM 699 O VAL A 46 14.984 6.839 -9.036 1.00 0.00 O ATOM 700 CB VAL A 46 16.457 4.622 -7.404 1.00 0.00 C ATOM 701 CG1 VAL A 46 15.552 4.390 -6.198 1.00 0.00 C ATOM 702 CG2 VAL A 46 17.572 3.580 -7.396 1.00 0.00 C ATOM 0 H VAL A 46 16.979 5.509 -9.987 1.00 0.00 H new ATOM 0 HA VAL A 46 15.105 3.606 -8.672 1.00 0.00 H new ATOM 0 HB VAL A 46 16.905 5.614 -7.349 1.00 0.00 H new ATOM 0 HG11 VAL A 46 16.144 4.438 -5.284 1.00 0.00 H new ATOM 0 HG12 VAL A 46 14.779 5.158 -6.170 1.00 0.00 H new ATOM 0 HG13 VAL A 46 15.086 3.408 -6.277 1.00 0.00 H new ATOM 0 HG21 VAL A 46 18.132 3.654 -6.464 1.00 0.00 H new ATOM 0 HG22 VAL A 46 17.139 2.583 -7.482 1.00 0.00 H new ATOM 0 HG23 VAL A 46 18.242 3.758 -8.237 1.00 0.00 H new ATOM 712 N PHE A 47 13.350 5.338 -8.626 1.00 0.00 N ATOM 713 CA PHE A 47 12.255 6.283 -8.727 1.00 0.00 C ATOM 714 C PHE A 47 11.441 6.229 -7.446 1.00 0.00 C ATOM 715 O PHE A 47 11.134 5.150 -6.949 1.00 0.00 O ATOM 716 CB PHE A 47 11.423 5.959 -9.962 1.00 0.00 C ATOM 717 CG PHE A 47 12.081 6.432 -11.235 1.00 0.00 C ATOM 718 CD1 PHE A 47 13.061 5.650 -11.864 1.00 0.00 C ATOM 719 CD2 PHE A 47 11.707 7.663 -11.785 1.00 0.00 C ATOM 720 CE1 PHE A 47 13.675 6.107 -13.035 1.00 0.00 C ATOM 721 CE2 PHE A 47 12.338 8.129 -12.947 1.00 0.00 C ATOM 722 CZ PHE A 47 13.326 7.353 -13.571 1.00 0.00 C ATOM 0 H PHE A 47 13.055 4.387 -8.407 1.00 0.00 H new ATOM 0 HA PHE A 47 12.625 7.302 -8.843 1.00 0.00 H new ATOM 0 HB2 PHE A 47 11.262 4.882 -10.017 1.00 0.00 H new ATOM 0 HB3 PHE A 47 10.441 6.424 -9.868 1.00 0.00 H new ATOM 0 HD1 PHE A 47 13.341 4.695 -11.444 1.00 0.00 H new ATOM 0 HD2 PHE A 47 10.934 8.253 -11.315 1.00 0.00 H new ATOM 0 HE1 PHE A 47 14.419 5.498 -13.526 1.00 0.00 H new ATOM 0 HE2 PHE A 47 12.063 9.087 -13.362 1.00 0.00 H new ATOM 0 HZ PHE A 47 13.816 7.715 -14.462 1.00 0.00 H new ATOM 732 N GLU A 48 11.101 7.408 -6.923 1.00 0.00 N ATOM 733 CA GLU A 48 10.512 7.558 -5.602 1.00 0.00 C ATOM 734 C GLU A 48 9.091 8.105 -5.734 1.00 0.00 C ATOM 735 O GLU A 48 8.853 9.034 -6.504 1.00 0.00 O ATOM 736 CB GLU A 48 11.398 8.507 -4.793 1.00 0.00 C ATOM 737 CG GLU A 48 10.999 8.504 -3.321 1.00 0.00 C ATOM 738 CD GLU A 48 11.693 9.642 -2.573 1.00 0.00 C ATOM 739 OE1 GLU A 48 12.908 9.501 -2.312 1.00 0.00 O ATOM 740 OE2 GLU A 48 11.004 10.641 -2.270 1.00 0.00 O1- ATOM 0 H GLU A 48 11.230 8.292 -7.415 1.00 0.00 H new ATOM 0 HA GLU A 48 10.452 6.597 -5.090 1.00 0.00 H new ATOM 0 HB2 GLU A 48 12.442 8.209 -4.891 1.00 0.00 H new ATOM 0 HB3 GLU A 48 11.316 9.517 -5.194 1.00 0.00 H new ATOM 0 HG2 GLU A 48 9.918 8.609 -3.232 1.00 0.00 H new ATOM 0 HG3 GLU A 48 11.265 7.549 -2.869 1.00 0.00 H new ATOM 747 N GLY A 49 8.149 7.530 -4.986 1.00 0.00 N ATOM 748 CA GLY A 49 6.757 7.945 -5.025 1.00 0.00 C ATOM 749 C GLY A 49 6.239 8.196 -3.616 1.00 0.00 C ATOM 750 O GLY A 49 6.491 7.390 -2.718 1.00 0.00 O ATOM 0 H GLY A 49 8.335 6.764 -4.338 1.00 0.00 H new ATOM 0 HA2 GLY A 49 6.658 8.851 -5.623 1.00 0.00 H new ATOM 0 HA3 GLY A 49 6.155 7.176 -5.509 1.00 0.00 H new ATOM 754 N SER A 50 5.519 9.308 -3.435 1.00 0.00 N ATOM 755 CA SER A 50 5.036 9.733 -2.129 1.00 0.00 C ATOM 756 C SER A 50 3.537 9.512 -2.012 1.00 0.00 C ATOM 757 O SER A 50 2.759 9.965 -2.852 1.00 0.00 O ATOM 758 CB SER A 50 5.378 11.212 -1.896 1.00 0.00 C ATOM 759 OG SER A 50 4.698 12.044 -2.811 1.00 0.00 O ATOM 0 H SER A 50 5.257 9.936 -4.195 1.00 0.00 H new ATOM 0 HA SER A 50 5.530 9.132 -1.365 1.00 0.00 H new ATOM 0 HB2 SER A 50 5.111 11.493 -0.877 1.00 0.00 H new ATOM 0 HB3 SER A 50 6.453 11.359 -1.996 1.00 0.00 H new ATOM 0 HG SER A 50 3.817 11.662 -3.008 1.00 0.00 H new ATOM 765 N GLY A 51 3.137 8.805 -0.954 1.00 0.00 N ATOM 766 CA GLY A 51 1.738 8.609 -0.640 1.00 0.00 C ATOM 767 C GLY A 51 1.457 8.789 0.848 1.00 0.00 C ATOM 768 O GLY A 51 2.350 8.595 1.680 1.00 0.00 O ATOM 0 H GLY A 51 3.778 8.357 -0.299 1.00 0.00 H new ATOM 0 HA2 GLY A 51 1.136 9.316 -1.211 1.00 0.00 H new ATOM 0 HA3 GLY A 51 1.434 7.609 -0.948 1.00 0.00 H new ATOM 772 N PRO A 52 0.215 9.157 1.187 1.00 0.00 N ATOM 773 CA PRO A 52 -0.282 9.054 2.539 1.00 0.00 C ATOM 774 C PRO A 52 -0.486 7.557 2.751 1.00 0.00 C ATOM 775 O PRO A 52 -1.168 6.918 1.948 1.00 0.00 O ATOM 776 CB PRO A 52 -1.593 9.838 2.550 1.00 0.00 C ATOM 777 CG PRO A 52 -2.090 9.731 1.108 1.00 0.00 C ATOM 778 CD PRO A 52 -0.799 9.681 0.289 1.00 0.00 C ATOM 0 HA PRO A 52 0.362 9.449 3.325 1.00 0.00 H new ATOM 0 HB2 PRO A 52 -2.309 9.412 3.253 1.00 0.00 H new ATOM 0 HB3 PRO A 52 -1.437 10.876 2.844 1.00 0.00 H new ATOM 0 HG2 PRO A 52 -2.696 8.838 0.957 1.00 0.00 H new ATOM 0 HG3 PRO A 52 -2.708 10.585 0.832 1.00 0.00 H new ATOM 0 HD2 PRO A 52 -0.915 9.042 -0.586 1.00 0.00 H new ATOM 0 HD3 PRO A 52 -0.527 10.672 -0.074 1.00 0.00 H new ATOM 786 N THR A 53 0.094 6.997 3.819 1.00 0.00 N ATOM 787 CA THR A 53 0.159 5.550 4.016 1.00 0.00 C ATOM 788 C THR A 53 1.020 4.899 2.922 1.00 0.00 C ATOM 789 O THR A 53 0.969 5.284 1.754 1.00 0.00 O ATOM 790 CB THR A 53 -1.263 4.978 4.126 1.00 0.00 C ATOM 791 OG1 THR A 53 -1.786 5.299 5.393 1.00 0.00 O ATOM 792 CG2 THR A 53 -1.331 3.469 3.898 1.00 0.00 C ATOM 0 H THR A 53 0.530 7.536 4.568 1.00 0.00 H new ATOM 0 HA THR A 53 0.656 5.314 4.957 1.00 0.00 H new ATOM 0 HB THR A 53 -1.858 5.431 3.333 1.00 0.00 H new ATOM 0 HG1 THR A 53 -2.694 4.940 5.473 1.00 0.00 H new ATOM 0 HG21 THR A 53 -2.364 3.133 3.990 1.00 0.00 H new ATOM 0 HG22 THR A 53 -0.961 3.235 2.900 1.00 0.00 H new ATOM 0 HG23 THR A 53 -0.716 2.961 4.641 1.00 0.00 H new ATOM 800 N LYS A 54 1.823 3.898 3.303 1.00 0.00 N ATOM 801 CA LYS A 54 2.823 3.300 2.420 1.00 0.00 C ATOM 802 C LYS A 54 2.232 2.616 1.185 1.00 0.00 C ATOM 803 O LYS A 54 2.962 2.343 0.236 1.00 0.00 O ATOM 804 CB LYS A 54 3.692 2.322 3.223 1.00 0.00 C ATOM 805 CG LYS A 54 2.860 1.189 3.837 1.00 0.00 C ATOM 806 CD LYS A 54 3.732 0.146 4.545 1.00 0.00 C ATOM 807 CE LYS A 54 4.291 0.675 5.867 1.00 0.00 C ATOM 808 NZ LYS A 54 5.203 -0.302 6.488 1.00 0.00 N1+ ATOM 0 H LYS A 54 1.795 3.482 4.234 1.00 0.00 H new ATOM 0 HA LYS A 54 3.433 4.116 2.033 1.00 0.00 H new ATOM 0 HB2 LYS A 54 4.458 1.899 2.573 1.00 0.00 H new ATOM 0 HB3 LYS A 54 4.210 2.863 4.015 1.00 0.00 H new ATOM 0 HG2 LYS A 54 2.148 1.608 4.548 1.00 0.00 H new ATOM 0 HG3 LYS A 54 2.279 0.702 3.054 1.00 0.00 H new ATOM 0 HD2 LYS A 54 3.144 -0.752 4.733 1.00 0.00 H new ATOM 0 HD3 LYS A 54 4.555 -0.143 3.892 1.00 0.00 H new ATOM 0 HE2 LYS A 54 4.821 1.611 5.692 1.00 0.00 H new ATOM 0 HE3 LYS A 54 3.470 0.896 6.550 1.00 0.00 H new ATOM 0 HZ1 LYS A 54 5.567 0.083 7.383 1.00 0.00 H new ATOM 0 HZ2 LYS A 54 4.689 -1.186 6.675 1.00 0.00 H new ATOM 0 HZ3 LYS A 54 5.997 -0.493 5.845 1.00 0.00 H new ATOM 822 N LYS A 55 0.925 2.332 1.182 1.00 0.00 N ATOM 823 CA LYS A 55 0.262 1.629 0.090 1.00 0.00 C ATOM 824 C LYS A 55 0.477 2.317 -1.262 1.00 0.00 C ATOM 825 O LYS A 55 1.165 1.792 -2.136 1.00 0.00 O ATOM 826 CB LYS A 55 -1.223 1.517 0.433 1.00 0.00 C ATOM 827 CG LYS A 55 -1.905 0.525 -0.501 1.00 0.00 C ATOM 828 CD LYS A 55 -3.401 0.565 -0.218 1.00 0.00 C ATOM 829 CE LYS A 55 -4.137 -0.499 -1.022 1.00 0.00 C ATOM 830 NZ LYS A 55 -3.719 -1.854 -0.609 1.00 0.00 N1+ ATOM 0 H LYS A 55 0.298 2.587 1.945 1.00 0.00 H new ATOM 0 HA LYS A 55 0.698 0.636 -0.015 1.00 0.00 H new ATOM 0 HB2 LYS A 55 -1.342 1.194 1.467 1.00 0.00 H new ATOM 0 HB3 LYS A 55 -1.698 2.494 0.347 1.00 0.00 H new ATOM 0 HG2 LYS A 55 -1.707 0.783 -1.541 1.00 0.00 H new ATOM 0 HG3 LYS A 55 -1.514 -0.480 -0.342 1.00 0.00 H new ATOM 0 HD2 LYS A 55 -3.578 0.409 0.846 1.00 0.00 H new ATOM 0 HD3 LYS A 55 -3.795 1.551 -0.465 1.00 0.00 H new ATOM 0 HE2 LYS A 55 -5.212 -0.387 -0.882 1.00 0.00 H new ATOM 0 HE3 LYS A 55 -3.938 -0.360 -2.085 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 -4.424 -2.548 -0.930 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 -2.796 -2.077 -1.033 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 -3.642 -1.893 0.427 1.00 0.00 H new ATOM 844 N LYS A 56 -0.126 3.500 -1.416 1.00 0.00 N ATOM 845 CA LYS A 56 -0.061 4.324 -2.615 1.00 0.00 C ATOM 846 C LYS A 56 1.374 4.643 -3.028 1.00 0.00 C ATOM 847 O LYS A 56 1.651 4.781 -4.217 1.00 0.00 O ATOM 848 CB LYS A 56 -0.889 5.584 -2.353 1.00 0.00 C ATOM 849 CG LYS A 56 -1.015 6.476 -3.591 1.00 0.00 C ATOM 850 CD LYS A 56 0.081 7.538 -3.656 1.00 0.00 C ATOM 851 CE LYS A 56 -0.030 8.266 -4.991 1.00 0.00 C ATOM 852 NZ LYS A 56 0.972 9.344 -5.094 1.00 0.00 N1+ ATOM 0 H LYS A 56 -0.692 3.920 -0.679 1.00 0.00 H new ATOM 0 HA LYS A 56 -0.475 3.778 -3.462 1.00 0.00 H new ATOM 0 HB2 LYS A 56 -1.884 5.296 -2.015 1.00 0.00 H new ATOM 0 HB3 LYS A 56 -0.430 6.154 -1.545 1.00 0.00 H new ATOM 0 HG2 LYS A 56 -0.972 5.857 -4.487 1.00 0.00 H new ATOM 0 HG3 LYS A 56 -1.990 6.963 -3.587 1.00 0.00 H new ATOM 0 HD2 LYS A 56 -0.024 8.242 -2.831 1.00 0.00 H new ATOM 0 HD3 LYS A 56 1.063 7.076 -3.557 1.00 0.00 H new ATOM 0 HE2 LYS A 56 0.109 7.557 -5.808 1.00 0.00 H new ATOM 0 HE3 LYS A 56 -1.031 8.684 -5.098 1.00 0.00 H new ATOM 0 HZ1 LYS A 56 1.149 9.558 -6.096 1.00 0.00 H new ATOM 0 HZ2 LYS A 56 0.616 10.196 -4.615 1.00 0.00 H new ATOM 0 HZ3 LYS A 56 1.858 9.039 -4.643 1.00 0.00 H new ATOM 866 N ALA A 57 2.283 4.755 -2.058 1.00 0.00 N ATOM 867 CA ALA A 57 3.667 5.099 -2.340 1.00 0.00 C ATOM 868 C ALA A 57 4.301 4.141 -3.348 1.00 0.00 C ATOM 869 O ALA A 57 4.748 4.571 -4.409 1.00 0.00 O ATOM 870 CB ALA A 57 4.444 5.135 -1.025 1.00 0.00 C ATOM 0 H ALA A 57 2.079 4.611 -1.069 1.00 0.00 H new ATOM 0 HA ALA A 57 3.701 6.085 -2.804 1.00 0.00 H new ATOM 0 HB1 ALA A 57 5.484 5.392 -1.224 1.00 0.00 H new ATOM 0 HB2 ALA A 57 4.006 5.882 -0.364 1.00 0.00 H new ATOM 0 HB3 ALA A 57 4.397 4.156 -0.548 1.00 0.00 H new ATOM 876 N LYS A 58 4.344 2.842 -3.023 1.00 0.00 N ATOM 877 CA LYS A 58 4.959 1.850 -3.900 1.00 0.00 C ATOM 878 C LYS A 58 4.323 1.903 -5.291 1.00 0.00 C ATOM 879 O LYS A 58 5.013 1.791 -6.301 1.00 0.00 O ATOM 880 CB LYS A 58 4.863 0.442 -3.283 1.00 0.00 C ATOM 881 CG LYS A 58 3.660 -0.332 -3.806 1.00 0.00 C ATOM 882 CD LYS A 58 3.414 -1.627 -3.039 1.00 0.00 C ATOM 883 CE LYS A 58 2.281 -2.382 -3.731 1.00 0.00 C ATOM 884 NZ LYS A 58 0.972 -1.761 -3.448 1.00 0.00 N1+ ATOM 0 H LYS A 58 3.959 2.459 -2.159 1.00 0.00 H new ATOM 0 HA LYS A 58 6.018 2.086 -4.009 1.00 0.00 H new ATOM 0 HB2 LYS A 58 5.775 -0.113 -3.504 1.00 0.00 H new ATOM 0 HB3 LYS A 58 4.796 0.526 -2.198 1.00 0.00 H new ATOM 0 HG2 LYS A 58 2.772 0.297 -3.742 1.00 0.00 H new ATOM 0 HG3 LYS A 58 3.812 -0.562 -4.860 1.00 0.00 H new ATOM 0 HD2 LYS A 58 4.319 -2.234 -3.018 1.00 0.00 H new ATOM 0 HD3 LYS A 58 3.151 -1.412 -2.003 1.00 0.00 H new ATOM 0 HE2 LYS A 58 2.454 -2.396 -4.807 1.00 0.00 H new ATOM 0 HE3 LYS A 58 2.274 -3.419 -3.396 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 0.213 -2.369 -3.816 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 0.857 -1.647 -2.421 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 0.923 -0.829 -3.908 1.00 0.00 H new ATOM 898 N LEU A 59 2.997 2.071 -5.324 1.00 0.00 N ATOM 899 CA LEU A 59 2.199 2.130 -6.535 1.00 0.00 C ATOM 900 C LEU A 59 2.712 3.221 -7.470 1.00 0.00 C ATOM 901 O LEU A 59 3.114 2.960 -8.600 1.00 0.00 O ATOM 902 CB LEU A 59 0.746 2.364 -6.118 1.00 0.00 C ATOM 903 CG LEU A 59 -0.277 1.930 -7.169 1.00 0.00 C ATOM 904 CD1 LEU A 59 -1.632 2.497 -6.767 1.00 0.00 C ATOM 905 CD2 LEU A 59 0.059 2.446 -8.559 1.00 0.00 C ATOM 0 H LEU A 59 2.439 2.172 -4.476 1.00 0.00 H new ATOM 0 HA LEU A 59 2.271 1.196 -7.093 1.00 0.00 H new ATOM 0 HB2 LEU A 59 0.552 1.823 -5.192 1.00 0.00 H new ATOM 0 HB3 LEU A 59 0.606 3.424 -5.904 1.00 0.00 H new ATOM 0 HG LEU A 59 -0.277 0.841 -7.209 1.00 0.00 H new ATOM 0 HD11 LEU A 59 -2.382 2.202 -7.501 1.00 0.00 H new ATOM 0 HD12 LEU A 59 -1.912 2.111 -5.787 1.00 0.00 H new ATOM 0 HD13 LEU A 59 -1.573 3.585 -6.725 1.00 0.00 H new ATOM 0 HD21 LEU A 59 -0.699 2.109 -9.266 1.00 0.00 H new ATOM 0 HD22 LEU A 59 0.084 3.536 -8.546 1.00 0.00 H new ATOM 0 HD23 LEU A 59 1.034 2.064 -8.863 1.00 0.00 H new ATOM 917 N HIS A 60 2.695 4.461 -6.982 1.00 0.00 N ATOM 918 CA HIS A 60 3.152 5.613 -7.734 1.00 0.00 C ATOM 919 C HIS A 60 4.584 5.405 -8.214 1.00 0.00 C ATOM 920 O HIS A 60 4.902 5.712 -9.361 1.00 0.00 O ATOM 921 CB HIS A 60 3.019 6.853 -6.849 1.00 0.00 C ATOM 922 CG HIS A 60 2.797 8.111 -7.642 1.00 0.00 C ATOM 923 ND1 HIS A 60 3.654 9.211 -7.686 1.00 0.00 N ATOM 924 CD2 HIS A 60 1.712 8.349 -8.437 1.00 0.00 C ATOM 925 CE1 HIS A 60 3.060 10.091 -8.508 1.00 0.00 C ATOM 926 NE2 HIS A 60 1.897 9.602 -8.975 1.00 0.00 N ATOM 0 H HIS A 60 2.360 4.688 -6.046 1.00 0.00 H new ATOM 0 HA HIS A 60 2.540 5.750 -8.626 1.00 0.00 H new ATOM 0 HB2 HIS A 60 2.188 6.713 -6.157 1.00 0.00 H new ATOM 0 HB3 HIS A 60 3.921 6.963 -6.246 1.00 0.00 H new ATOM 0 HD2 HIS A 60 0.876 7.687 -8.609 1.00 0.00 H new ATOM 0 HE1 HIS A 60 3.462 11.061 -8.760 1.00 0.00 H new ATOM 0 HE2 HIS A 60 1.262 10.077 -9.617 1.00 0.00 H new ATOM 934 N ALA A 61 5.451 4.878 -7.339 1.00 0.00 N ATOM 935 CA ALA A 61 6.809 4.521 -7.717 1.00 0.00 C ATOM 936 C ALA A 61 6.817 3.553 -8.903 1.00 0.00 C ATOM 937 O ALA A 61 7.598 3.730 -9.840 1.00 0.00 O ATOM 938 CB ALA A 61 7.538 3.941 -6.506 1.00 0.00 C ATOM 0 H ALA A 61 5.226 4.692 -6.362 1.00 0.00 H new ATOM 0 HA ALA A 61 7.337 5.417 -8.042 1.00 0.00 H new ATOM 0 HB1 ALA A 61 8.556 3.673 -6.788 1.00 0.00 H new ATOM 0 HB2 ALA A 61 7.566 4.683 -5.708 1.00 0.00 H new ATOM 0 HB3 ALA A 61 7.013 3.052 -6.156 1.00 0.00 H new ATOM 944 N ALA A 62 5.951 2.533 -8.864 1.00 0.00 N ATOM 945 CA ALA A 62 5.821 1.564 -9.945 1.00 0.00 C ATOM 946 C ALA A 62 5.528 2.256 -11.268 1.00 0.00 C ATOM 947 O ALA A 62 6.205 2.008 -12.261 1.00 0.00 O ATOM 948 CB ALA A 62 4.710 0.559 -9.626 1.00 0.00 C ATOM 0 H ALA A 62 5.323 2.361 -8.079 1.00 0.00 H new ATOM 0 HA ALA A 62 6.769 1.034 -10.037 1.00 0.00 H new ATOM 0 HB1 ALA A 62 4.624 -0.159 -10.442 1.00 0.00 H new ATOM 0 HB2 ALA A 62 4.950 0.032 -8.703 1.00 0.00 H new ATOM 0 HB3 ALA A 62 3.764 1.088 -9.506 1.00 0.00 H new ATOM 954 N GLU A 63 4.510 3.123 -11.271 1.00 0.00 N ATOM 955 CA GLU A 63 4.081 3.873 -12.445 1.00 0.00 C ATOM 956 C GLU A 63 5.247 4.664 -13.042 1.00 0.00 C ATOM 957 O GLU A 63 5.535 4.586 -14.241 1.00 0.00 O ATOM 958 CB GLU A 63 2.953 4.814 -12.010 1.00 0.00 C ATOM 959 CG GLU A 63 1.711 4.031 -11.568 1.00 0.00 C ATOM 960 CD GLU A 63 0.794 3.758 -12.761 1.00 0.00 C ATOM 961 OE1 GLU A 63 1.226 3.013 -13.668 1.00 0.00 O ATOM 962 OE2 GLU A 63 -0.336 4.296 -12.757 1.00 0.00 O1- ATOM 0 H GLU A 63 3.954 3.323 -10.440 1.00 0.00 H new ATOM 0 HA GLU A 63 3.727 3.191 -13.218 1.00 0.00 H new ATOM 0 HB2 GLU A 63 3.298 5.444 -11.190 1.00 0.00 H new ATOM 0 HB3 GLU A 63 2.692 5.478 -12.834 1.00 0.00 H new ATOM 0 HG2 GLU A 63 2.012 3.088 -11.111 1.00 0.00 H new ATOM 0 HG3 GLU A 63 1.170 4.595 -10.808 1.00 0.00 H new ATOM 969 N LYS A 64 5.915 5.434 -12.180 1.00 0.00 N ATOM 970 CA LYS A 64 7.079 6.220 -12.572 1.00 0.00 C ATOM 971 C LYS A 64 8.145 5.335 -13.209 1.00 0.00 C ATOM 972 O LYS A 64 8.465 5.494 -14.383 1.00 0.00 O ATOM 973 CB LYS A 64 7.681 6.949 -11.368 1.00 0.00 C ATOM 974 CG LYS A 64 6.795 8.101 -10.897 1.00 0.00 C ATOM 975 CD LYS A 64 7.486 8.796 -9.728 1.00 0.00 C ATOM 976 CE LYS A 64 6.645 9.968 -9.230 1.00 0.00 C ATOM 977 NZ LYS A 64 7.361 10.722 -8.187 1.00 0.00 N1+ ATOM 0 H LYS A 64 5.663 5.528 -11.196 1.00 0.00 H new ATOM 0 HA LYS A 64 6.742 6.956 -13.302 1.00 0.00 H new ATOM 0 HB2 LYS A 64 7.823 6.243 -10.550 1.00 0.00 H new ATOM 0 HB3 LYS A 64 8.666 7.333 -11.632 1.00 0.00 H new ATOM 0 HG2 LYS A 64 6.626 8.806 -11.711 1.00 0.00 H new ATOM 0 HG3 LYS A 64 5.818 7.727 -10.591 1.00 0.00 H new ATOM 0 HD2 LYS A 64 7.646 8.085 -8.917 1.00 0.00 H new ATOM 0 HD3 LYS A 64 8.469 9.152 -10.038 1.00 0.00 H new ATOM 0 HE2 LYS A 64 6.406 10.629 -10.063 1.00 0.00 H new ATOM 0 HE3 LYS A 64 5.699 9.600 -8.833 1.00 0.00 H new ATOM 0 HZ1 LYS A 64 6.687 11.319 -7.666 1.00 0.00 H new ATOM 0 HZ2 LYS A 64 7.816 10.058 -7.529 1.00 0.00 H new ATOM 0 HZ3 LYS A 64 8.086 11.323 -8.629 1.00 0.00 H new ATOM 991 N ALA A 65 8.686 4.404 -12.421 1.00 0.00 N ATOM 992 CA ALA A 65 9.756 3.524 -12.862 1.00 0.00 C ATOM 993 C ALA A 65 9.365 2.763 -14.127 1.00 0.00 C ATOM 994 O ALA A 65 10.215 2.527 -14.986 1.00 0.00 O ATOM 995 CB ALA A 65 10.109 2.569 -11.726 1.00 0.00 C ATOM 0 H ALA A 65 8.390 4.243 -11.458 1.00 0.00 H new ATOM 0 HA ALA A 65 10.632 4.122 -13.115 1.00 0.00 H new ATOM 0 HB1 ALA A 65 10.911 1.904 -12.046 1.00 0.00 H new ATOM 0 HB2 ALA A 65 10.437 3.141 -10.858 1.00 0.00 H new ATOM 0 HB3 ALA A 65 9.232 1.979 -11.461 1.00 0.00 H new ATOM 1001 N LEU A 66 8.089 2.380 -14.244 1.00 0.00 N ATOM 1002 CA LEU A 66 7.561 1.722 -15.426 1.00 0.00 C ATOM 1003 C LEU A 66 7.866 2.588 -16.639 1.00 0.00 C ATOM 1004 O LEU A 66 8.686 2.209 -17.476 1.00 0.00 O ATOM 1005 CB LEU A 66 6.053 1.493 -15.209 1.00 0.00 C ATOM 1006 CG LEU A 66 5.173 1.438 -16.461 1.00 0.00 C ATOM 1007 CD1 LEU A 66 5.584 0.317 -17.406 1.00 0.00 C ATOM 1008 CD2 LEU A 66 3.732 1.206 -16.018 1.00 0.00 C ATOM 0 H LEU A 66 7.395 2.523 -13.511 1.00 0.00 H new ATOM 0 HA LEU A 66 8.022 0.750 -15.601 1.00 0.00 H new ATOM 0 HB2 LEU A 66 5.927 0.557 -14.665 1.00 0.00 H new ATOM 0 HB3 LEU A 66 5.678 2.289 -14.566 1.00 0.00 H new ATOM 0 HG LEU A 66 5.284 2.379 -16.999 1.00 0.00 H new ATOM 0 HD11 LEU A 66 4.931 0.319 -18.279 1.00 0.00 H new ATOM 0 HD12 LEU A 66 6.615 0.469 -17.724 1.00 0.00 H new ATOM 0 HD13 LEU A 66 5.501 -0.641 -16.892 1.00 0.00 H new ATOM 0 HD21 LEU A 66 3.085 1.163 -16.894 1.00 0.00 H new ATOM 0 HD22 LEU A 66 3.666 0.265 -15.472 1.00 0.00 H new ATOM 0 HD23 LEU A 66 3.414 2.024 -15.372 1.00 0.00 H new ATOM 1020 N ARG A 67 7.218 3.754 -16.744 1.00 0.00 N ATOM 1021 CA ARG A 67 7.391 4.575 -17.933 1.00 0.00 C ATOM 1022 C ARG A 67 8.868 4.870 -18.148 1.00 0.00 C ATOM 1023 O ARG A 67 9.361 4.832 -19.272 1.00 0.00 O ATOM 1024 CB ARG A 67 6.567 5.852 -17.803 1.00 0.00 C ATOM 1025 CG ARG A 67 5.082 5.502 -17.740 1.00 0.00 C ATOM 1026 CD ARG A 67 4.275 6.792 -17.799 1.00 0.00 C ATOM 1027 NE ARG A 67 2.836 6.529 -17.682 1.00 0.00 N ATOM 1028 CZ ARG A 67 1.903 7.484 -17.623 1.00 0.00 C ATOM 1029 NH1 ARG A 67 2.240 8.770 -17.686 1.00 0.00 N1+ ATOM 1030 NH2 ARG A 67 0.620 7.153 -17.504 1.00 0.00 N ATOM 0 H ARG A 67 6.588 4.137 -16.039 1.00 0.00 H new ATOM 0 HA ARG A 67 7.032 4.037 -18.810 1.00 0.00 H new ATOM 0 HB2 ARG A 67 6.861 6.396 -16.905 1.00 0.00 H new ATOM 0 HB3 ARG A 67 6.760 6.509 -18.651 1.00 0.00 H new ATOM 0 HG2 ARG A 67 4.812 4.849 -18.570 1.00 0.00 H new ATOM 0 HG3 ARG A 67 4.860 4.959 -16.821 1.00 0.00 H new ATOM 0 HD2 ARG A 67 4.591 7.458 -16.996 1.00 0.00 H new ATOM 0 HD3 ARG A 67 4.477 7.307 -18.738 1.00 0.00 H new ATOM 0 HE ARG A 67 2.529 5.557 -17.643 1.00 0.00 H new ATOM 0 HH11 ARG A 67 3.220 9.036 -17.780 1.00 0.00 H new ATOM 0 HH12 ARG A 67 1.518 9.489 -17.640 1.00 0.00 H new ATOM 0 HH21 ARG A 67 0.349 6.171 -17.458 1.00 0.00 H new ATOM 0 HH22 ARG A 67 -0.093 7.881 -17.459 1.00 0.00 H new ATOM 1044 N SER A 68 9.563 5.165 -17.047 1.00 0.00 N ATOM 1045 CA SER A 68 10.992 5.416 -17.026 1.00 0.00 C ATOM 1046 C SER A 68 11.824 4.265 -17.603 1.00 0.00 C ATOM 1047 O SER A 68 12.188 4.283 -18.774 1.00 0.00 O ATOM 1048 CB SER A 68 11.442 5.774 -15.614 1.00 0.00 C ATOM 1049 OG SER A 68 10.724 6.903 -15.163 1.00 0.00 O ATOM 0 H SER A 68 9.130 5.236 -16.126 1.00 0.00 H new ATOM 0 HA SER A 68 11.173 6.265 -17.685 1.00 0.00 H new ATOM 0 HB2 SER A 68 11.275 4.931 -14.943 1.00 0.00 H new ATOM 0 HB3 SER A 68 12.512 5.982 -15.604 1.00 0.00 H new ATOM 0 HG SER A 68 11.290 7.432 -14.563 1.00 0.00 H new ATOM 1055 N PHE A 69 12.136 3.259 -16.773 1.00 0.00 N ATOM 1056 CA PHE A 69 13.028 2.173 -17.157 1.00 0.00 C ATOM 1057 C PHE A 69 12.578 1.408 -18.403 1.00 0.00 C ATOM 1058 O PHE A 69 13.382 0.676 -18.965 1.00 0.00 O ATOM 1059 CB PHE A 69 13.404 1.255 -15.987 1.00 0.00 C ATOM 1060 CG PHE A 69 12.597 -0.010 -15.803 1.00 0.00 C ATOM 1061 CD1 PHE A 69 12.837 -1.106 -16.649 1.00 0.00 C ATOM 1062 CD2 PHE A 69 11.632 -0.112 -14.791 1.00 0.00 C ATOM 1063 CE1 PHE A 69 12.122 -2.302 -16.474 1.00 0.00 C ATOM 1064 CE2 PHE A 69 10.916 -1.304 -14.616 1.00 0.00 C ATOM 1065 CZ PHE A 69 11.173 -2.400 -15.450 1.00 0.00 C ATOM 0 H PHE A 69 11.775 3.182 -15.822 1.00 0.00 H new ATOM 0 HA PHE A 69 13.953 2.667 -17.453 1.00 0.00 H new ATOM 0 HB2 PHE A 69 14.450 0.972 -16.105 1.00 0.00 H new ATOM 0 HB3 PHE A 69 13.332 1.836 -15.068 1.00 0.00 H new ATOM 0 HD1 PHE A 69 13.573 -1.028 -17.436 1.00 0.00 H new ATOM 0 HD2 PHE A 69 11.440 0.731 -14.144 1.00 0.00 H new ATOM 0 HE1 PHE A 69 12.304 -3.143 -17.127 1.00 0.00 H new ATOM 0 HE2 PHE A 69 10.168 -1.377 -13.840 1.00 0.00 H new ATOM 0 HZ PHE A 69 10.636 -3.325 -15.302 1.00 0.00 H new ATOM 1075 N VAL A 70 11.321 1.539 -18.855 1.00 0.00 N ATOM 1076 CA VAL A 70 10.940 0.974 -20.152 1.00 0.00 C ATOM 1077 C VAL A 70 11.856 1.463 -21.281 1.00 0.00 C ATOM 1078 O VAL A 70 11.877 0.874 -22.358 1.00 0.00 O ATOM 1079 CB VAL A 70 9.454 1.235 -20.419 1.00 0.00 C ATOM 1080 CG1 VAL A 70 9.057 1.022 -21.881 1.00 0.00 C ATOM 1081 CG2 VAL A 70 8.643 0.208 -19.629 1.00 0.00 C ATOM 0 H VAL A 70 10.572 2.018 -18.355 1.00 0.00 H new ATOM 0 HA VAL A 70 11.079 -0.107 -20.121 1.00 0.00 H new ATOM 0 HB VAL A 70 9.264 2.271 -20.140 1.00 0.00 H new ATOM 0 HG11 VAL A 70 7.993 1.223 -22.002 1.00 0.00 H new ATOM 0 HG12 VAL A 70 9.629 1.699 -22.516 1.00 0.00 H new ATOM 0 HG13 VAL A 70 9.266 -0.008 -22.168 1.00 0.00 H new ATOM 0 HG21 VAL A 70 7.580 0.373 -19.802 1.00 0.00 H new ATOM 0 HG22 VAL A 70 8.912 -0.797 -19.955 1.00 0.00 H new ATOM 0 HG23 VAL A 70 8.858 0.315 -18.566 1.00 0.00 H new ATOM 1091 N GLN A 71 12.612 2.543 -21.058 1.00 0.00 N ATOM 1092 CA GLN A 71 13.596 3.018 -22.027 1.00 0.00 C ATOM 1093 C GLN A 71 14.896 2.208 -21.947 1.00 0.00 C ATOM 1094 O GLN A 71 15.733 2.290 -22.846 1.00 0.00 O ATOM 1095 CB GLN A 71 13.884 4.499 -21.758 1.00 0.00 C ATOM 1096 CG GLN A 71 12.629 5.337 -21.985 1.00 0.00 C ATOM 1097 CD GLN A 71 12.883 6.821 -21.735 1.00 0.00 C ATOM 1098 OE1 GLN A 71 14.017 7.250 -21.538 1.00 0.00 O ATOM 1099 NE2 GLN A 71 11.822 7.625 -21.740 1.00 0.00 N ATOM 0 H GLN A 71 12.558 3.105 -20.209 1.00 0.00 H new ATOM 0 HA GLN A 71 13.189 2.891 -23.030 1.00 0.00 H new ATOM 0 HB2 GLN A 71 14.234 4.627 -20.734 1.00 0.00 H new ATOM 0 HB3 GLN A 71 14.683 4.845 -22.414 1.00 0.00 H new ATOM 0 HG2 GLN A 71 12.278 5.196 -23.007 1.00 0.00 H new ATOM 0 HG3 GLN A 71 11.835 4.988 -21.325 1.00 0.00 H new ATOM 0 HE21 GLN A 71 10.892 7.241 -21.906 1.00 0.00 H new ATOM 0 HE22 GLN A 71 11.939 8.625 -21.577 1.00 0.00 H new ATOM 1108 N PHE A 72 15.065 1.421 -20.879 1.00 0.00 N ATOM 1109 CA PHE A 72 16.241 0.595 -20.643 1.00 0.00 C ATOM 1110 C PHE A 72 15.890 -0.654 -19.815 1.00 0.00 C ATOM 1111 O PHE A 72 16.364 -0.807 -18.689 1.00 0.00 O ATOM 1112 CB PHE A 72 17.297 1.398 -19.886 1.00 0.00 C ATOM 1113 CG PHE A 72 17.655 2.732 -20.499 1.00 0.00 C ATOM 1114 CD1 PHE A 72 18.640 2.808 -21.493 1.00 0.00 C ATOM 1115 CD2 PHE A 72 17.001 3.896 -20.070 1.00 0.00 C ATOM 1116 CE1 PHE A 72 18.967 4.046 -22.059 1.00 0.00 C ATOM 1117 CE2 PHE A 72 17.333 5.137 -20.632 1.00 0.00 C ATOM 1118 CZ PHE A 72 18.319 5.210 -21.629 1.00 0.00 C ATOM 0 H PHE A 72 14.367 1.343 -20.140 1.00 0.00 H new ATOM 0 HA PHE A 72 16.624 0.282 -21.614 1.00 0.00 H new ATOM 0 HB2 PHE A 72 16.942 1.567 -18.870 1.00 0.00 H new ATOM 0 HB3 PHE A 72 18.203 0.796 -19.811 1.00 0.00 H new ATOM 0 HD1 PHE A 72 19.146 1.913 -21.822 1.00 0.00 H new ATOM 0 HD2 PHE A 72 16.240 3.836 -19.306 1.00 0.00 H new ATOM 0 HE1 PHE A 72 19.721 4.103 -22.830 1.00 0.00 H new ATOM 0 HE2 PHE A 72 16.832 6.034 -20.299 1.00 0.00 H new ATOM 0 HZ PHE A 72 18.577 6.164 -22.064 1.00 0.00 H new ATOM 1128 N PRO A 73 15.060 -1.552 -20.360 1.00 0.00 N ATOM 1129 CA PRO A 73 14.648 -2.800 -19.736 1.00 0.00 C ATOM 1130 C PRO A 73 15.750 -3.852 -19.849 1.00 0.00 C ATOM 1131 O PRO A 73 15.568 -4.878 -20.505 1.00 0.00 O ATOM 1132 CB PRO A 73 13.396 -3.210 -20.506 1.00 0.00 C ATOM 1133 CG PRO A 73 13.701 -2.712 -21.918 1.00 0.00 C ATOM 1134 CD PRO A 73 14.442 -1.401 -21.661 1.00 0.00 C ATOM 0 HA PRO A 73 14.453 -2.695 -18.669 1.00 0.00 H new ATOM 0 HB2 PRO A 73 13.239 -4.288 -20.481 1.00 0.00 H new ATOM 0 HB3 PRO A 73 12.498 -2.747 -20.097 1.00 0.00 H new ATOM 0 HG2 PRO A 73 14.315 -3.421 -22.473 1.00 0.00 H new ATOM 0 HG3 PRO A 73 12.791 -2.556 -22.497 1.00 0.00 H new ATOM 0 HD2 PRO A 73 15.191 -1.216 -22.432 1.00 0.00 H new ATOM 0 HD3 PRO A 73 13.756 -0.554 -21.673 1.00 0.00 H new