USER MOD reduce.3.24.130724 H: found=0, std=0, add=491, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 493 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 30 HIS : no HE2:sc= -0.652! C(o=0.61!,f=-3!) USER MOD Set 1.2: A 63 THR OG1 : rot 93:sc= 1.27 USER MOD Single : A 12 THR OG1 : rot 81:sc= 0.458 USER MOD Single : A 16 THR OG1 : rot 41:sc= 0.383 USER MOD Single : A 19 ASN : amide:sc= 0.0461 K(o=0.046,f=-3.9!) USER MOD Single : A 21 MET CE :methyl -172:sc= -1.36 (180deg=-1.48) USER MOD Single : A 23 LYS NZ :NH3+ -157:sc= 0.887 (180deg=-0.597!) USER MOD Single : A 28 ASN : amide:sc= 0.797 K(o=0.8,f=-0.28) USER MOD Single : A 35 HIS : +bothHN:sc= -1.91! C(o=-1.9!,f=-4.5!) USER MOD Single : A 37 SER OG : rot 180:sc= 0 USER MOD Single : A 39 LYS NZ :NH3+ -153:sc= 1.34 (180deg=1.17) USER MOD Single : A 42 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 43 ASN : amide:sc= 0.894 K(o=0.89,f=0) USER MOD Single : A 52 LYS NZ :NH3+ 177:sc= 0.481 (180deg=0.327) USER MOD Single : A 54 THR OG1 : rot -33:sc= 1.2 USER MOD Single : A 57 MET CE :methyl 153:sc= -2.19 (180deg=-3.24!) USER MOD Single : A 58 SER OG : rot 180:sc= 0 USER MOD Single : A 60 TYR OH : rot 180:sc= 0 USER MOD Single : A 68 THR OG1 : rot -128:sc= 1.26 USER MOD Single : A 69 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 81 N VAL A 6 7.834 -8.996 5.485 1.00 0.00 N ATOM 82 CA VAL A 6 6.900 -8.007 5.080 1.00 0.00 C ATOM 83 C VAL A 6 6.579 -8.371 3.637 1.00 0.00 C ATOM 84 O VAL A 6 7.474 -8.861 2.916 1.00 0.00 O ATOM 85 CB VAL A 6 7.537 -6.581 5.150 1.00 0.00 C ATOM 86 CG1 VAL A 6 6.586 -5.518 4.640 1.00 0.00 C ATOM 87 CG2 VAL A 6 7.972 -6.234 6.570 1.00 0.00 C ATOM 0 HA VAL A 6 6.017 -7.982 5.718 1.00 0.00 H new ATOM 0 HB VAL A 6 8.416 -6.601 4.506 1.00 0.00 H new ATOM 0 HG11 VAL A 6 7.064 -4.541 4.704 1.00 0.00 H new ATOM 0 HG12 VAL A 6 6.328 -5.728 3.602 1.00 0.00 H new ATOM 0 HG13 VAL A 6 5.680 -5.519 5.246 1.00 0.00 H new ATOM 0 HG21 VAL A 6 8.411 -5.236 6.583 1.00 0.00 H new ATOM 0 HG22 VAL A 6 7.106 -6.258 7.232 1.00 0.00 H new ATOM 0 HG23 VAL A 6 8.711 -6.959 6.912 1.00 0.00 H new ATOM 97 N ILE A 7 5.360 -8.199 3.222 1.00 0.00 N ATOM 98 CA ILE A 7 4.953 -8.590 1.891 1.00 0.00 C ATOM 99 C ILE A 7 4.735 -7.350 1.047 1.00 0.00 C ATOM 100 O ILE A 7 4.167 -6.362 1.524 1.00 0.00 O ATOM 101 CB ILE A 7 3.644 -9.442 1.926 1.00 0.00 C ATOM 102 CG1 ILE A 7 3.821 -10.656 2.854 1.00 0.00 C ATOM 103 CG2 ILE A 7 3.262 -9.908 0.518 1.00 0.00 C ATOM 104 CD1 ILE A 7 2.579 -11.519 2.995 1.00 0.00 C ATOM 0 H ILE A 7 4.618 -7.787 3.787 1.00 0.00 H new ATOM 0 HA ILE A 7 5.743 -9.202 1.456 1.00 0.00 H new ATOM 0 HB ILE A 7 2.840 -8.816 2.313 1.00 0.00 H new ATOM 0 HG12 ILE A 7 4.637 -11.272 2.476 1.00 0.00 H new ATOM 0 HG13 ILE A 7 4.119 -10.304 3.842 1.00 0.00 H new ATOM 0 HG21 ILE A 7 2.348 -10.500 0.566 1.00 0.00 H new ATOM 0 HG22 ILE A 7 3.099 -9.040 -0.121 1.00 0.00 H new ATOM 0 HG23 ILE A 7 4.067 -10.517 0.105 1.00 0.00 H new ATOM 0 HD11 ILE A 7 2.789 -12.352 3.666 1.00 0.00 H new ATOM 0 HD12 ILE A 7 1.765 -10.921 3.404 1.00 0.00 H new ATOM 0 HD13 ILE A 7 2.291 -11.904 2.017 1.00 0.00 H new ATOM 116 N GLU A 8 5.203 -7.396 -0.164 1.00 0.00 N ATOM 117 CA GLU A 8 5.052 -6.323 -1.091 1.00 0.00 C ATOM 118 C GLU A 8 3.941 -6.642 -2.091 1.00 0.00 C ATOM 119 O GLU A 8 3.995 -7.635 -2.812 1.00 0.00 O ATOM 120 CB GLU A 8 6.396 -5.977 -1.807 1.00 0.00 C ATOM 121 CG GLU A 8 7.150 -7.153 -2.475 1.00 0.00 C ATOM 122 CD GLU A 8 7.816 -8.105 -1.487 1.00 0.00 C ATOM 123 OE1 GLU A 8 7.156 -9.060 -0.986 1.00 0.00 O ATOM 124 OE2 GLU A 8 9.012 -7.920 -1.165 1.00 0.00 O ATOM 0 H GLU A 8 5.710 -8.198 -0.539 1.00 0.00 H new ATOM 0 HA GLU A 8 4.763 -5.432 -0.534 1.00 0.00 H new ATOM 0 HB2 GLU A 8 6.192 -5.226 -2.570 1.00 0.00 H new ATOM 0 HB3 GLU A 8 7.062 -5.516 -1.077 1.00 0.00 H new ATOM 0 HG2 GLU A 8 6.450 -7.717 -3.091 1.00 0.00 H new ATOM 0 HG3 GLU A 8 7.910 -6.750 -3.144 1.00 0.00 H new ATOM 131 N LEU A 9 2.932 -5.813 -2.079 1.00 0.00 N ATOM 132 CA LEU A 9 1.763 -5.942 -2.941 1.00 0.00 C ATOM 133 C LEU A 9 1.653 -4.668 -3.751 1.00 0.00 C ATOM 134 O LEU A 9 2.273 -3.659 -3.387 1.00 0.00 O ATOM 135 CB LEU A 9 0.484 -6.146 -2.095 1.00 0.00 C ATOM 136 CG LEU A 9 0.447 -7.374 -1.156 1.00 0.00 C ATOM 137 CD1 LEU A 9 -0.899 -7.472 -0.462 1.00 0.00 C ATOM 138 CD2 LEU A 9 0.738 -8.658 -1.920 1.00 0.00 C ATOM 0 H LEU A 9 2.888 -5.005 -1.458 1.00 0.00 H new ATOM 0 HA LEU A 9 1.869 -6.808 -3.595 1.00 0.00 H new ATOM 0 HB2 LEU A 9 0.334 -5.253 -1.489 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -0.364 -6.216 -2.776 1.00 0.00 H new ATOM 0 HG LEU A 9 1.224 -7.242 -0.403 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -0.907 -8.342 0.195 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -1.071 -6.571 0.127 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -1.687 -7.574 -1.209 1.00 0.00 H new ATOM 0 HD21 LEU A 9 0.705 -9.505 -1.234 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -0.010 -8.794 -2.701 1.00 0.00 H new ATOM 0 HD23 LEU A 9 1.728 -8.596 -2.373 1.00 0.00 H new ATOM 150 N GLU A 10 0.930 -4.682 -4.834 1.00 0.00 N ATOM 151 CA GLU A 10 0.818 -3.485 -5.648 1.00 0.00 C ATOM 152 C GLU A 10 -0.609 -3.086 -5.894 1.00 0.00 C ATOM 153 O GLU A 10 -1.404 -3.866 -6.389 1.00 0.00 O ATOM 154 CB GLU A 10 1.546 -3.589 -6.972 1.00 0.00 C ATOM 155 CG GLU A 10 3.036 -3.772 -6.863 1.00 0.00 C ATOM 156 CD GLU A 10 3.714 -3.170 -8.040 1.00 0.00 C ATOM 157 OE1 GLU A 10 3.762 -3.811 -9.111 1.00 0.00 O ATOM 158 OE2 GLU A 10 4.137 -2.003 -7.941 1.00 0.00 O ATOM 0 H GLU A 10 0.413 -5.491 -5.178 1.00 0.00 H new ATOM 0 HA GLU A 10 1.304 -2.708 -5.057 1.00 0.00 H new ATOM 0 HB2 GLU A 10 1.132 -4.427 -7.533 1.00 0.00 H new ATOM 0 HB3 GLU A 10 1.347 -2.688 -7.551 1.00 0.00 H new ATOM 0 HG2 GLU A 10 3.401 -3.307 -5.947 1.00 0.00 H new ATOM 0 HG3 GLU A 10 3.276 -4.833 -6.799 1.00 0.00 H new ATOM 165 N GLY A 11 -0.909 -1.850 -5.614 1.00 0.00 N ATOM 166 CA GLY A 11 -2.251 -1.391 -5.777 1.00 0.00 C ATOM 167 C GLY A 11 -2.323 0.012 -6.298 1.00 0.00 C ATOM 168 O GLY A 11 -1.276 0.677 -6.485 1.00 0.00 O ATOM 0 H GLY A 11 -0.248 -1.151 -5.275 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -2.777 -2.056 -6.462 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -2.768 -1.445 -4.819 1.00 0.00 H new ATOM 172 N THR A 12 -3.517 0.472 -6.508 1.00 0.00 N ATOM 173 CA THR A 12 -3.770 1.775 -7.064 1.00 0.00 C ATOM 174 C THR A 12 -4.189 2.742 -5.953 1.00 0.00 C ATOM 175 O THR A 12 -4.950 2.386 -5.068 1.00 0.00 O ATOM 176 CB THR A 12 -4.919 1.667 -8.079 1.00 0.00 C ATOM 177 OG1 THR A 12 -4.720 0.492 -8.878 1.00 0.00 O ATOM 178 CG2 THR A 12 -4.980 2.893 -8.983 1.00 0.00 C ATOM 0 H THR A 12 -4.364 -0.055 -6.295 1.00 0.00 H new ATOM 0 HA THR A 12 -2.865 2.143 -7.547 1.00 0.00 H new ATOM 0 HB THR A 12 -5.861 1.605 -7.534 1.00 0.00 H new ATOM 0 HG1 THR A 12 -5.042 -0.294 -8.390 1.00 0.00 H new ATOM 0 HG21 THR A 12 -5.804 2.784 -9.689 1.00 0.00 H new ATOM 0 HG22 THR A 12 -5.137 3.785 -8.376 1.00 0.00 H new ATOM 0 HG23 THR A 12 -4.043 2.988 -9.531 1.00 0.00 H new ATOM 186 N VAL A 13 -3.650 3.927 -5.951 1.00 0.00 N ATOM 187 CA VAL A 13 -4.067 4.922 -4.988 1.00 0.00 C ATOM 188 C VAL A 13 -5.240 5.748 -5.490 1.00 0.00 C ATOM 189 O VAL A 13 -5.200 6.290 -6.591 1.00 0.00 O ATOM 190 CB VAL A 13 -2.894 5.780 -4.433 1.00 0.00 C ATOM 191 CG1 VAL A 13 -1.933 6.152 -5.516 1.00 0.00 C ATOM 192 CG2 VAL A 13 -3.395 7.024 -3.695 1.00 0.00 C ATOM 0 H VAL A 13 -2.924 4.233 -6.599 1.00 0.00 H new ATOM 0 HA VAL A 13 -4.434 4.371 -4.122 1.00 0.00 H new ATOM 0 HB VAL A 13 -2.363 5.163 -3.708 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -1.125 6.751 -5.096 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -1.520 5.247 -5.962 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -2.452 6.729 -6.281 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -2.544 7.594 -3.324 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -3.976 7.643 -4.378 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -4.022 6.722 -2.857 1.00 0.00 H new ATOM 202 N LEU A 14 -6.280 5.825 -4.680 1.00 0.00 N ATOM 203 CA LEU A 14 -7.501 6.526 -5.049 1.00 0.00 C ATOM 204 C LEU A 14 -7.595 7.876 -4.369 1.00 0.00 C ATOM 205 O LEU A 14 -8.026 8.839 -4.972 1.00 0.00 O ATOM 206 CB LEU A 14 -8.781 5.720 -4.700 1.00 0.00 C ATOM 207 CG LEU A 14 -9.014 4.365 -5.397 1.00 0.00 C ATOM 208 CD1 LEU A 14 -8.081 3.293 -4.869 1.00 0.00 C ATOM 209 CD2 LEU A 14 -10.462 3.933 -5.241 1.00 0.00 C ATOM 0 H LEU A 14 -6.305 5.406 -3.750 1.00 0.00 H new ATOM 0 HA LEU A 14 -7.445 6.654 -6.130 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -8.777 5.542 -3.625 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -9.641 6.355 -4.915 1.00 0.00 H new ATOM 0 HG LEU A 14 -8.795 4.497 -6.457 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -8.277 2.353 -5.386 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -7.047 3.593 -5.041 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -8.247 3.161 -3.800 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -10.611 2.975 -5.738 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -10.700 3.833 -4.182 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -11.115 4.681 -5.691 1.00 0.00 H new ATOM 221 N ASP A 15 -7.151 7.953 -3.129 1.00 0.00 N ATOM 222 CA ASP A 15 -7.351 9.175 -2.346 1.00 0.00 C ATOM 223 C ASP A 15 -6.067 9.634 -1.716 1.00 0.00 C ATOM 224 O ASP A 15 -5.185 8.819 -1.393 1.00 0.00 O ATOM 225 CB ASP A 15 -8.381 8.973 -1.219 1.00 0.00 C ATOM 226 CG ASP A 15 -9.806 8.668 -1.673 1.00 0.00 C ATOM 227 OD1 ASP A 15 -10.546 9.605 -1.963 1.00 0.00 O ATOM 228 OD2 ASP A 15 -10.196 7.468 -1.684 1.00 0.00 O ATOM 0 H ASP A 15 -6.658 7.204 -2.642 1.00 0.00 H new ATOM 0 HA ASP A 15 -7.718 9.925 -3.047 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -8.040 8.157 -0.582 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -8.400 9.872 -0.603 1.00 0.00 H new ATOM 233 N THR A 16 -5.968 10.919 -1.522 1.00 0.00 N ATOM 234 CA THR A 16 -4.838 11.542 -0.886 1.00 0.00 C ATOM 235 C THR A 16 -5.195 11.865 0.564 1.00 0.00 C ATOM 236 O THR A 16 -6.155 12.602 0.811 1.00 0.00 O ATOM 237 CB THR A 16 -4.486 12.841 -1.635 1.00 0.00 C ATOM 238 OG1 THR A 16 -5.684 13.620 -1.803 1.00 0.00 O ATOM 239 CG2 THR A 16 -3.897 12.539 -3.001 1.00 0.00 C ATOM 0 H THR A 16 -6.689 11.581 -1.809 1.00 0.00 H new ATOM 0 HA THR A 16 -3.981 10.868 -0.908 1.00 0.00 H new ATOM 0 HB THR A 16 -3.747 13.391 -1.053 1.00 0.00 H new ATOM 0 HG1 THR A 16 -6.217 13.582 -0.981 1.00 0.00 H new ATOM 0 HG21 THR A 16 -3.657 13.473 -3.509 1.00 0.00 H new ATOM 0 HG22 THR A 16 -2.989 11.947 -2.883 1.00 0.00 H new ATOM 0 HG23 THR A 16 -4.621 11.979 -3.594 1.00 0.00 H new ATOM 247 N LEU A 17 -4.456 11.330 1.512 1.00 0.00 N ATOM 248 CA LEU A 17 -4.773 11.554 2.904 1.00 0.00 C ATOM 249 C LEU A 17 -3.728 12.519 3.514 1.00 0.00 C ATOM 250 O LEU A 17 -2.588 12.591 3.041 1.00 0.00 O ATOM 251 CB LEU A 17 -4.807 10.223 3.715 1.00 0.00 C ATOM 252 CG LEU A 17 -5.603 9.007 3.150 1.00 0.00 C ATOM 253 CD1 LEU A 17 -5.752 7.940 4.216 1.00 0.00 C ATOM 254 CD2 LEU A 17 -6.961 9.414 2.596 1.00 0.00 C ATOM 0 H LEU A 17 -3.639 10.742 1.346 1.00 0.00 H new ATOM 0 HA LEU A 17 -5.769 11.994 2.960 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -3.776 9.901 3.860 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -5.212 10.450 4.701 1.00 0.00 H new ATOM 0 HG LEU A 17 -5.032 8.599 2.316 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -6.309 7.096 3.810 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -4.765 7.604 4.535 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -6.289 8.352 5.071 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -7.477 8.533 2.214 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -7.556 9.868 3.388 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -6.824 10.133 1.788 1.00 0.00 H new ATOM 266 N PRO A 18 -4.108 13.316 4.524 1.00 0.00 N ATOM 267 CA PRO A 18 -3.177 14.234 5.201 1.00 0.00 C ATOM 268 C PRO A 18 -1.987 13.501 5.866 1.00 0.00 C ATOM 269 O PRO A 18 -2.080 12.325 6.193 1.00 0.00 O ATOM 270 CB PRO A 18 -4.047 14.904 6.276 1.00 0.00 C ATOM 271 CG PRO A 18 -5.445 14.728 5.804 1.00 0.00 C ATOM 272 CD PRO A 18 -5.472 13.417 5.080 1.00 0.00 C ATOM 0 HA PRO A 18 -2.724 14.931 4.496 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -3.898 14.439 7.251 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -3.797 15.959 6.385 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -6.143 14.726 6.641 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -5.740 15.544 5.145 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -5.696 12.589 5.753 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -6.229 13.404 4.296 1.00 0.00 H new ATOM 280 N ASN A 19 -0.856 14.210 5.991 1.00 0.00 N ATOM 281 CA ASN A 19 0.373 13.724 6.687 1.00 0.00 C ATOM 282 C ASN A 19 1.056 12.565 5.924 1.00 0.00 C ATOM 283 O ASN A 19 1.770 11.718 6.504 1.00 0.00 O ATOM 284 CB ASN A 19 0.079 13.355 8.170 1.00 0.00 C ATOM 285 CG ASN A 19 1.344 13.082 8.998 1.00 0.00 C ATOM 286 OD1 ASN A 19 2.425 13.639 8.731 1.00 0.00 O ATOM 287 ND2 ASN A 19 1.224 12.236 9.998 1.00 0.00 N ATOM 0 H ASN A 19 -0.754 15.151 5.611 1.00 0.00 H new ATOM 0 HA ASN A 19 1.085 14.549 6.695 1.00 0.00 H new ATOM 0 HB2 ASN A 19 -0.480 14.167 8.634 1.00 0.00 H new ATOM 0 HB3 ASN A 19 -0.560 12.472 8.196 1.00 0.00 H new ATOM 0 HD21 ASN A 19 2.032 12.019 10.582 1.00 0.00 H new ATOM 0 HD22 ASN A 19 0.323 11.797 10.189 1.00 0.00 H new ATOM 294 N ALA A 20 0.863 12.569 4.610 1.00 0.00 N ATOM 295 CA ALA A 20 1.503 11.632 3.678 1.00 0.00 C ATOM 296 C ALA A 20 0.914 10.226 3.757 1.00 0.00 C ATOM 297 O ALA A 20 1.596 9.222 3.455 1.00 0.00 O ATOM 298 CB ALA A 20 3.034 11.635 3.821 1.00 0.00 C ATOM 0 H ALA A 20 0.245 13.236 4.147 1.00 0.00 H new ATOM 0 HA ALA A 20 1.279 11.994 2.674 1.00 0.00 H new ATOM 0 HB1 ALA A 20 3.467 10.928 3.113 1.00 0.00 H new ATOM 0 HB2 ALA A 20 3.417 12.635 3.615 1.00 0.00 H new ATOM 0 HB3 ALA A 20 3.305 11.344 4.836 1.00 0.00 H new ATOM 304 N MET A 21 -0.329 10.150 4.170 1.00 0.00 N ATOM 305 CA MET A 21 -1.075 8.925 4.054 1.00 0.00 C ATOM 306 C MET A 21 -1.770 8.945 2.723 1.00 0.00 C ATOM 307 O MET A 21 -2.058 10.002 2.196 1.00 0.00 O ATOM 308 CB MET A 21 -2.127 8.715 5.165 1.00 0.00 C ATOM 309 CG MET A 21 -1.639 8.027 6.417 1.00 0.00 C ATOM 310 SD MET A 21 -0.738 9.086 7.569 1.00 0.00 S ATOM 311 CE MET A 21 -2.086 10.047 8.260 1.00 0.00 C ATOM 0 H MET A 21 -0.843 10.924 4.590 1.00 0.00 H new ATOM 0 HA MET A 21 -0.368 8.101 4.152 1.00 0.00 H new ATOM 0 HB2 MET A 21 -2.532 9.688 5.443 1.00 0.00 H new ATOM 0 HB3 MET A 21 -2.951 8.133 4.752 1.00 0.00 H new ATOM 0 HG2 MET A 21 -2.497 7.599 6.936 1.00 0.00 H new ATOM 0 HG3 MET A 21 -0.994 7.197 6.129 1.00 0.00 H new ATOM 0 HE1 MET A 21 -1.682 10.844 8.884 1.00 0.00 H new ATOM 0 HE2 MET A 21 -2.675 10.481 7.452 1.00 0.00 H new ATOM 0 HE3 MET A 21 -2.722 9.400 8.865 1.00 0.00 H new ATOM 321 N PHE A 22 -2.003 7.820 2.163 1.00 0.00 N ATOM 322 CA PHE A 22 -2.718 7.733 0.920 1.00 0.00 C ATOM 323 C PHE A 22 -3.602 6.533 0.976 1.00 0.00 C ATOM 324 O PHE A 22 -3.264 5.542 1.646 1.00 0.00 O ATOM 325 CB PHE A 22 -1.761 7.668 -0.295 1.00 0.00 C ATOM 326 CG PHE A 22 -0.975 8.942 -0.520 1.00 0.00 C ATOM 327 CD1 PHE A 22 -1.501 9.972 -1.279 1.00 0.00 C ATOM 328 CD2 PHE A 22 0.273 9.113 0.048 1.00 0.00 C ATOM 329 CE1 PHE A 22 -0.793 11.147 -1.465 1.00 0.00 C ATOM 330 CE2 PHE A 22 0.984 10.282 -0.138 1.00 0.00 C ATOM 331 CZ PHE A 22 0.450 11.299 -0.894 1.00 0.00 C ATOM 0 H PHE A 22 -1.708 6.921 2.544 1.00 0.00 H new ATOM 0 HA PHE A 22 -3.317 8.633 0.785 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -1.064 6.842 -0.153 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -2.340 7.446 -1.191 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -2.475 9.858 -1.732 1.00 0.00 H new ATOM 0 HD2 PHE A 22 0.699 8.321 0.646 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -1.216 11.944 -2.058 1.00 0.00 H new ATOM 0 HE2 PHE A 22 1.960 10.398 0.310 1.00 0.00 H new ATOM 0 HZ PHE A 22 1.004 12.214 -1.039 1.00 0.00 H new ATOM 341 N LYS A 23 -4.741 6.607 0.347 1.00 0.00 N ATOM 342 CA LYS A 23 -5.620 5.487 0.358 1.00 0.00 C ATOM 343 C LYS A 23 -5.388 4.713 -0.896 1.00 0.00 C ATOM 344 O LYS A 23 -5.706 5.174 -2.005 1.00 0.00 O ATOM 345 CB LYS A 23 -7.076 5.868 0.452 1.00 0.00 C ATOM 346 CG LYS A 23 -7.928 4.707 0.929 1.00 0.00 C ATOM 347 CD LYS A 23 -9.396 4.964 0.755 1.00 0.00 C ATOM 348 CE LYS A 23 -9.817 4.756 -0.687 1.00 0.00 C ATOM 349 NZ LYS A 23 -11.255 4.999 -0.860 1.00 0.00 N ATOM 0 H LYS A 23 -5.073 7.421 -0.171 1.00 0.00 H new ATOM 0 HA LYS A 23 -5.402 4.897 1.248 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -7.189 6.708 1.137 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -7.429 6.202 -0.524 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -7.652 3.807 0.379 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -7.718 4.514 1.981 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -9.965 4.298 1.403 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -9.629 5.983 1.062 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -9.252 5.427 -1.334 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -9.578 3.738 -0.995 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -11.593 4.497 -1.706 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -11.768 4.654 -0.024 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -11.424 6.019 -0.973 1.00 0.00 H new ATOM 363 N VAL A 24 -4.830 3.587 -0.727 1.00 0.00 N ATOM 364 CA VAL A 24 -4.449 2.721 -1.833 1.00 0.00 C ATOM 365 C VAL A 24 -5.340 1.484 -1.810 1.00 0.00 C ATOM 366 O VAL A 24 -5.867 1.158 -0.780 1.00 0.00 O ATOM 367 CB VAL A 24 -2.937 2.319 -1.740 1.00 0.00 C ATOM 368 CG1 VAL A 24 -2.444 1.606 -2.982 1.00 0.00 C ATOM 369 CG2 VAL A 24 -2.052 3.515 -1.400 1.00 0.00 C ATOM 0 H VAL A 24 -4.607 3.204 0.192 1.00 0.00 H new ATOM 0 HA VAL A 24 -4.583 3.254 -2.774 1.00 0.00 H new ATOM 0 HB VAL A 24 -2.863 1.607 -0.918 1.00 0.00 H new ATOM 0 HG11 VAL A 24 -1.391 1.352 -2.862 1.00 0.00 H new ATOM 0 HG12 VAL A 24 -3.023 0.695 -3.132 1.00 0.00 H new ATOM 0 HG13 VAL A 24 -2.563 2.258 -3.847 1.00 0.00 H new ATOM 0 HG21 VAL A 24 -1.012 3.194 -1.345 1.00 0.00 H new ATOM 0 HG22 VAL A 24 -2.156 4.276 -2.173 1.00 0.00 H new ATOM 0 HG23 VAL A 24 -2.355 3.930 -0.439 1.00 0.00 H new ATOM 379 N GLU A 25 -5.606 0.883 -2.927 1.00 0.00 N ATOM 380 CA GLU A 25 -6.368 -0.335 -2.931 1.00 0.00 C ATOM 381 C GLU A 25 -5.491 -1.521 -3.309 1.00 0.00 C ATOM 382 O GLU A 25 -4.613 -1.391 -4.123 1.00 0.00 O ATOM 383 CB GLU A 25 -7.677 -0.252 -3.761 1.00 0.00 C ATOM 384 CG GLU A 25 -7.710 -1.031 -5.071 1.00 0.00 C ATOM 385 CD GLU A 25 -6.976 -0.356 -6.220 1.00 0.00 C ATOM 386 OE1 GLU A 25 -7.486 0.650 -6.732 1.00 0.00 O ATOM 387 OE2 GLU A 25 -5.902 -0.846 -6.638 1.00 0.00 O ATOM 0 H GLU A 25 -5.310 1.211 -3.847 1.00 0.00 H new ATOM 0 HA GLU A 25 -6.712 -0.495 -1.909 1.00 0.00 H new ATOM 0 HB2 GLU A 25 -8.498 -0.603 -3.136 1.00 0.00 H new ATOM 0 HB3 GLU A 25 -7.872 0.797 -3.984 1.00 0.00 H new ATOM 0 HG2 GLU A 25 -7.274 -2.016 -4.905 1.00 0.00 H new ATOM 0 HG3 GLU A 25 -8.749 -1.187 -5.361 1.00 0.00 H new ATOM 394 N LEU A 26 -5.639 -2.608 -2.588 1.00 0.00 N ATOM 395 CA LEU A 26 -4.927 -3.842 -2.904 1.00 0.00 C ATOM 396 C LEU A 26 -5.617 -4.583 -4.028 1.00 0.00 C ATOM 397 O LEU A 26 -6.802 -4.349 -4.306 1.00 0.00 O ATOM 398 CB LEU A 26 -4.879 -4.780 -1.700 1.00 0.00 C ATOM 399 CG LEU A 26 -4.030 -4.358 -0.522 1.00 0.00 C ATOM 400 CD1 LEU A 26 -4.146 -5.389 0.582 1.00 0.00 C ATOM 401 CD2 LEU A 26 -2.581 -4.199 -0.950 1.00 0.00 C ATOM 0 H LEU A 26 -6.248 -2.671 -1.772 1.00 0.00 H new ATOM 0 HA LEU A 26 -3.916 -3.556 -3.194 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -5.899 -4.925 -1.345 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -4.520 -5.750 -2.043 1.00 0.00 H new ATOM 0 HG LEU A 26 -4.385 -3.397 -0.149 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -3.534 -5.084 1.431 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -5.187 -5.470 0.896 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -3.801 -6.356 0.215 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -1.980 -3.895 -0.093 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -2.209 -5.148 -1.336 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -2.513 -3.439 -1.729 1.00 0.00 H new ATOM 413 N GLU A 27 -4.914 -5.569 -4.568 1.00 0.00 N ATOM 414 CA GLU A 27 -5.376 -6.428 -5.656 1.00 0.00 C ATOM 415 C GLU A 27 -6.611 -7.225 -5.208 1.00 0.00 C ATOM 416 O GLU A 27 -7.386 -7.724 -6.015 1.00 0.00 O ATOM 417 CB GLU A 27 -4.262 -7.434 -6.080 1.00 0.00 C ATOM 418 CG GLU A 27 -2.862 -6.834 -6.333 1.00 0.00 C ATOM 419 CD GLU A 27 -1.995 -6.691 -5.068 1.00 0.00 C ATOM 420 OE1 GLU A 27 -2.549 -6.411 -3.973 1.00 0.00 O ATOM 421 OE2 GLU A 27 -0.759 -6.848 -5.171 1.00 0.00 O ATOM 0 H GLU A 27 -3.973 -5.803 -4.251 1.00 0.00 H new ATOM 0 HA GLU A 27 -5.627 -5.790 -6.503 1.00 0.00 H new ATOM 0 HB2 GLU A 27 -4.174 -8.194 -5.304 1.00 0.00 H new ATOM 0 HB3 GLU A 27 -4.586 -7.942 -6.988 1.00 0.00 H new ATOM 0 HG2 GLU A 27 -2.335 -7.462 -7.051 1.00 0.00 H new ATOM 0 HG3 GLU A 27 -2.978 -5.852 -6.793 1.00 0.00 H new ATOM 428 N ASN A 28 -6.775 -7.316 -3.897 1.00 0.00 N ATOM 429 CA ASN A 28 -7.884 -8.035 -3.267 1.00 0.00 C ATOM 430 C ASN A 28 -9.176 -7.176 -3.340 1.00 0.00 C ATOM 431 O ASN A 28 -10.258 -7.637 -3.003 1.00 0.00 O ATOM 432 CB ASN A 28 -7.506 -8.294 -1.777 1.00 0.00 C ATOM 433 CG ASN A 28 -8.334 -9.361 -1.008 1.00 0.00 C ATOM 434 OD1 ASN A 28 -7.822 -9.980 -0.094 1.00 0.00 O ATOM 435 ND2 ASN A 28 -9.584 -9.563 -1.336 1.00 0.00 N ATOM 0 H ASN A 28 -6.135 -6.888 -3.227 1.00 0.00 H new ATOM 0 HA ASN A 28 -8.065 -8.979 -3.781 1.00 0.00 H new ATOM 0 HB2 ASN A 28 -6.458 -8.590 -1.741 1.00 0.00 H new ATOM 0 HB3 ASN A 28 -7.589 -7.350 -1.239 1.00 0.00 H new ATOM 0 HD21 ASN A 28 -10.142 -10.246 -0.823 1.00 0.00 H new ATOM 0 HD22 ASN A 28 -10.001 -9.037 -2.104 1.00 0.00 H new ATOM 442 N GLY A 29 -9.056 -5.932 -3.787 1.00 0.00 N ATOM 443 CA GLY A 29 -10.224 -5.056 -3.845 1.00 0.00 C ATOM 444 C GLY A 29 -10.469 -4.379 -2.510 1.00 0.00 C ATOM 445 O GLY A 29 -11.506 -3.786 -2.271 1.00 0.00 O ATOM 0 H GLY A 29 -8.184 -5.512 -4.108 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -10.077 -4.301 -4.617 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -11.103 -5.635 -4.129 1.00 0.00 H new ATOM 449 N HIS A 30 -9.512 -4.513 -1.633 1.00 0.00 N ATOM 450 CA HIS A 30 -9.569 -3.942 -0.307 1.00 0.00 C ATOM 451 C HIS A 30 -8.868 -2.619 -0.382 1.00 0.00 C ATOM 452 O HIS A 30 -7.756 -2.557 -0.884 1.00 0.00 O ATOM 453 CB HIS A 30 -8.738 -4.808 0.619 1.00 0.00 C ATOM 454 CG HIS A 30 -8.904 -4.615 2.127 1.00 0.00 C ATOM 455 ND1 HIS A 30 -9.211 -5.652 2.990 1.00 0.00 N ATOM 456 CD2 HIS A 30 -8.708 -3.534 2.923 1.00 0.00 C ATOM 457 CE1 HIS A 30 -9.196 -5.206 4.239 1.00 0.00 C ATOM 458 NE2 HIS A 30 -8.893 -3.927 4.222 1.00 0.00 N ATOM 0 H HIS A 30 -8.653 -5.031 -1.819 1.00 0.00 H new ATOM 0 HA HIS A 30 -10.599 -3.860 0.041 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -8.960 -5.850 0.390 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -7.688 -4.645 0.375 1.00 0.00 H new ATOM 0 HD1 HIS A 30 -9.417 -6.611 2.709 1.00 0.00 H new ATOM 0 HD2 HIS A 30 -8.451 -2.539 2.591 1.00 0.00 H new ATOM 0 HE1 HIS A 30 -9.399 -5.795 5.122 1.00 0.00 H new ATOM 467 N GLU A 31 -9.439 -1.618 0.162 1.00 0.00 N ATOM 468 CA GLU A 31 -8.792 -0.358 0.188 1.00 0.00 C ATOM 469 C GLU A 31 -8.105 -0.232 1.504 1.00 0.00 C ATOM 470 O GLU A 31 -8.644 -0.600 2.551 1.00 0.00 O ATOM 471 CB GLU A 31 -9.731 0.813 -0.121 1.00 0.00 C ATOM 472 CG GLU A 31 -10.945 0.975 0.781 1.00 0.00 C ATOM 473 CD GLU A 31 -11.767 2.187 0.355 1.00 0.00 C ATOM 474 OE1 GLU A 31 -12.210 2.240 -0.801 1.00 0.00 O ATOM 475 OE2 GLU A 31 -11.910 3.140 1.141 1.00 0.00 O ATOM 0 H GLU A 31 -10.360 -1.641 0.600 1.00 0.00 H new ATOM 0 HA GLU A 31 -8.056 -0.309 -0.614 1.00 0.00 H new ATOM 0 HB2 GLU A 31 -9.150 1.734 -0.078 1.00 0.00 H new ATOM 0 HB3 GLU A 31 -10.082 0.705 -1.147 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -11.561 0.077 0.737 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -10.624 1.091 1.816 1.00 0.00 H new ATOM 482 N ILE A 32 -6.921 0.206 1.442 1.00 0.00 N ATOM 483 CA ILE A 32 -6.048 0.205 2.547 1.00 0.00 C ATOM 484 C ILE A 32 -5.509 1.581 2.784 1.00 0.00 C ATOM 485 O ILE A 32 -5.436 2.415 1.870 1.00 0.00 O ATOM 486 CB ILE A 32 -4.861 -0.777 2.303 1.00 0.00 C ATOM 487 CG1 ILE A 32 -4.160 -0.426 0.989 1.00 0.00 C ATOM 488 CG2 ILE A 32 -5.382 -2.205 2.236 1.00 0.00 C ATOM 489 CD1 ILE A 32 -2.832 -1.098 0.778 1.00 0.00 C ATOM 0 H ILE A 32 -6.510 0.591 0.592 1.00 0.00 H new ATOM 0 HA ILE A 32 -6.609 -0.120 3.423 1.00 0.00 H new ATOM 0 HB ILE A 32 -4.150 -0.689 3.125 1.00 0.00 H new ATOM 0 HG12 ILE A 32 -4.819 -0.689 0.162 1.00 0.00 H new ATOM 0 HG13 ILE A 32 -4.014 0.653 0.949 1.00 0.00 H new ATOM 0 HG21 ILE A 32 -4.550 -2.888 2.065 1.00 0.00 H new ATOM 0 HG22 ILE A 32 -5.872 -2.458 3.176 1.00 0.00 H new ATOM 0 HG23 ILE A 32 -6.097 -2.293 1.418 1.00 0.00 H new ATOM 0 HD11 ILE A 32 -2.415 -0.786 -0.179 1.00 0.00 H new ATOM 0 HD12 ILE A 32 -2.150 -0.816 1.580 1.00 0.00 H new ATOM 0 HD13 ILE A 32 -2.967 -2.180 0.780 1.00 0.00 H new ATOM 501 N LEU A 33 -5.143 1.824 3.982 1.00 0.00 N ATOM 502 CA LEU A 33 -4.596 3.079 4.339 1.00 0.00 C ATOM 503 C LEU A 33 -3.118 2.876 4.446 1.00 0.00 C ATOM 504 O LEU A 33 -2.655 2.006 5.182 1.00 0.00 O ATOM 505 CB LEU A 33 -5.217 3.508 5.661 1.00 0.00 C ATOM 506 CG LEU A 33 -6.753 3.566 5.631 1.00 0.00 C ATOM 507 CD1 LEU A 33 -7.332 3.686 7.022 1.00 0.00 C ATOM 508 CD2 LEU A 33 -7.228 4.726 4.778 1.00 0.00 C ATOM 0 H LEU A 33 -5.213 1.156 4.750 1.00 0.00 H new ATOM 0 HA LEU A 33 -4.801 3.864 3.611 1.00 0.00 H new ATOM 0 HB2 LEU A 33 -4.903 2.815 6.442 1.00 0.00 H new ATOM 0 HB3 LEU A 33 -4.830 4.490 5.932 1.00 0.00 H new ATOM 0 HG LEU A 33 -7.104 2.631 5.194 1.00 0.00 H new ATOM 0 HD11 LEU A 33 -8.420 3.724 6.961 1.00 0.00 H new ATOM 0 HD12 LEU A 33 -7.032 2.823 7.617 1.00 0.00 H new ATOM 0 HD13 LEU A 33 -6.963 4.597 7.493 1.00 0.00 H new ATOM 0 HD21 LEU A 33 -8.318 4.749 4.770 1.00 0.00 H new ATOM 0 HD22 LEU A 33 -6.848 5.661 5.191 1.00 0.00 H new ATOM 0 HD23 LEU A 33 -6.860 4.603 3.759 1.00 0.00 H new ATOM 520 N ALA A 34 -2.380 3.641 3.728 1.00 0.00 N ATOM 521 CA ALA A 34 -0.975 3.427 3.655 1.00 0.00 C ATOM 522 C ALA A 34 -0.219 4.718 3.784 1.00 0.00 C ATOM 523 O ALA A 34 -0.775 5.790 3.574 1.00 0.00 O ATOM 524 CB ALA A 34 -0.645 2.729 2.353 1.00 0.00 C ATOM 0 H ALA A 34 -2.725 4.427 3.178 1.00 0.00 H new ATOM 0 HA ALA A 34 -0.669 2.794 4.488 1.00 0.00 H new ATOM 0 HB1 ALA A 34 0.430 2.563 2.292 1.00 0.00 H new ATOM 0 HB2 ALA A 34 -1.163 1.771 2.312 1.00 0.00 H new ATOM 0 HB3 ALA A 34 -0.964 3.350 1.516 1.00 0.00 H new ATOM 530 N HIS A 35 1.028 4.627 4.157 1.00 0.00 N ATOM 531 CA HIS A 35 1.854 5.800 4.305 1.00 0.00 C ATOM 532 C HIS A 35 3.003 5.704 3.329 1.00 0.00 C ATOM 533 O HIS A 35 3.568 4.632 3.147 1.00 0.00 O ATOM 534 CB HIS A 35 2.438 5.876 5.722 1.00 0.00 C ATOM 535 CG HIS A 35 2.856 7.265 6.128 1.00 0.00 C ATOM 536 ND1 HIS A 35 4.036 7.865 5.747 1.00 0.00 N ATOM 537 CD2 HIS A 35 2.213 8.177 6.872 1.00 0.00 C ATOM 538 CE1 HIS A 35 4.085 9.080 6.245 1.00 0.00 C ATOM 539 NE2 HIS A 35 2.989 9.298 6.930 1.00 0.00 N ATOM 0 H HIS A 35 1.500 3.747 4.366 1.00 0.00 H new ATOM 0 HA HIS A 35 1.246 6.685 4.118 1.00 0.00 H new ATOM 0 HB2 HIS A 35 1.698 5.506 6.431 1.00 0.00 H new ATOM 0 HB3 HIS A 35 3.300 5.213 5.787 1.00 0.00 H new ATOM 0 HD1 HIS A 35 4.758 7.434 5.169 1.00 0.00 H new ATOM 0 HD2 HIS A 35 1.250 8.047 7.343 1.00 0.00 H new ATOM 0 HE1 HIS A 35 4.894 9.783 6.112 1.00 0.00 H new ATOM 0 HE2 HIS A 35 2.756 10.160 7.423 1.00 0.00 H new ATOM 548 N VAL A 36 3.364 6.789 2.719 1.00 0.00 N ATOM 549 CA VAL A 36 4.519 6.775 1.847 1.00 0.00 C ATOM 550 C VAL A 36 5.794 6.944 2.653 1.00 0.00 C ATOM 551 O VAL A 36 5.792 7.568 3.729 1.00 0.00 O ATOM 552 CB VAL A 36 4.465 7.834 0.716 1.00 0.00 C ATOM 553 CG1 VAL A 36 3.353 7.521 -0.260 1.00 0.00 C ATOM 554 CG2 VAL A 36 4.309 9.241 1.275 1.00 0.00 C ATOM 0 H VAL A 36 2.890 7.689 2.800 1.00 0.00 H new ATOM 0 HA VAL A 36 4.510 5.801 1.358 1.00 0.00 H new ATOM 0 HB VAL A 36 5.414 7.793 0.182 1.00 0.00 H new ATOM 0 HG11 VAL A 36 3.334 8.277 -1.045 1.00 0.00 H new ATOM 0 HG12 VAL A 36 3.524 6.541 -0.705 1.00 0.00 H new ATOM 0 HG13 VAL A 36 2.398 7.519 0.265 1.00 0.00 H new ATOM 0 HG21 VAL A 36 4.275 9.957 0.454 1.00 0.00 H new ATOM 0 HG22 VAL A 36 3.385 9.304 1.850 1.00 0.00 H new ATOM 0 HG23 VAL A 36 5.155 9.471 1.922 1.00 0.00 H new ATOM 564 N SER A 37 6.834 6.310 2.197 1.00 0.00 N ATOM 565 CA SER A 37 8.139 6.412 2.794 1.00 0.00 C ATOM 566 C SER A 37 8.672 7.831 2.649 1.00 0.00 C ATOM 567 O SER A 37 8.158 8.627 1.828 1.00 0.00 O ATOM 568 CB SER A 37 9.114 5.430 2.144 1.00 0.00 C ATOM 569 OG SER A 37 9.304 5.741 0.770 1.00 0.00 O ATOM 0 H SER A 37 6.801 5.695 1.384 1.00 0.00 H new ATOM 0 HA SER A 37 8.048 6.165 3.852 1.00 0.00 H new ATOM 0 HB2 SER A 37 10.071 5.463 2.664 1.00 0.00 H new ATOM 0 HB3 SER A 37 8.733 4.414 2.242 1.00 0.00 H new ATOM 0 HG SER A 37 9.932 5.102 0.374 1.00 0.00 H new ATOM 575 N GLY A 38 9.671 8.158 3.451 1.00 0.00 N ATOM 576 CA GLY A 38 10.313 9.452 3.384 1.00 0.00 C ATOM 577 C GLY A 38 10.813 9.824 1.982 1.00 0.00 C ATOM 578 O GLY A 38 11.010 11.000 1.712 1.00 0.00 O ATOM 0 H GLY A 38 10.055 7.535 4.162 1.00 0.00 H new ATOM 0 HA2 GLY A 38 9.611 10.214 3.723 1.00 0.00 H new ATOM 0 HA3 GLY A 38 11.156 9.465 4.075 1.00 0.00 H new ATOM 582 N LYS A 39 10.946 8.824 1.070 1.00 0.00 N ATOM 583 CA LYS A 39 11.427 9.080 -0.291 1.00 0.00 C ATOM 584 C LYS A 39 10.467 10.037 -0.990 1.00 0.00 C ATOM 585 O LYS A 39 10.868 11.054 -1.542 1.00 0.00 O ATOM 586 CB LYS A 39 11.455 7.783 -1.115 1.00 0.00 C ATOM 587 CG LYS A 39 12.257 6.628 -0.535 1.00 0.00 C ATOM 588 CD LYS A 39 12.140 5.415 -1.454 1.00 0.00 C ATOM 589 CE LYS A 39 12.804 4.175 -0.877 1.00 0.00 C ATOM 590 NZ LYS A 39 12.643 3.004 -1.786 1.00 0.00 N ATOM 0 H LYS A 39 10.726 7.847 1.262 1.00 0.00 H new ATOM 0 HA LYS A 39 12.431 9.498 -0.220 1.00 0.00 H new ATOM 0 HB2 LYS A 39 10.428 7.447 -1.258 1.00 0.00 H new ATOM 0 HB3 LYS A 39 11.855 8.014 -2.102 1.00 0.00 H new ATOM 0 HG2 LYS A 39 13.303 6.916 -0.426 1.00 0.00 H new ATOM 0 HG3 LYS A 39 11.890 6.380 0.461 1.00 0.00 H new ATOM 0 HD2 LYS A 39 11.087 5.205 -1.639 1.00 0.00 H new ATOM 0 HD3 LYS A 39 12.593 5.649 -2.418 1.00 0.00 H new ATOM 0 HE2 LYS A 39 13.864 4.369 -0.715 1.00 0.00 H new ATOM 0 HE3 LYS A 39 12.369 3.946 0.096 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 12.672 2.126 -1.229 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 11.730 3.071 -2.280 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 13.415 2.997 -2.483 1.00 0.00 H new ATOM 604 N ILE A 40 9.199 9.715 -0.888 1.00 0.00 N ATOM 605 CA ILE A 40 8.141 10.447 -1.549 1.00 0.00 C ATOM 606 C ILE A 40 7.720 11.649 -0.727 1.00 0.00 C ATOM 607 O ILE A 40 7.338 12.681 -1.272 1.00 0.00 O ATOM 608 CB ILE A 40 6.932 9.500 -1.821 1.00 0.00 C ATOM 609 CG1 ILE A 40 7.321 8.460 -2.880 1.00 0.00 C ATOM 610 CG2 ILE A 40 5.670 10.263 -2.232 1.00 0.00 C ATOM 611 CD1 ILE A 40 6.270 7.403 -3.129 1.00 0.00 C ATOM 0 H ILE A 40 8.867 8.925 -0.335 1.00 0.00 H new ATOM 0 HA ILE A 40 8.513 10.818 -2.504 1.00 0.00 H new ATOM 0 HB ILE A 40 6.689 8.991 -0.888 1.00 0.00 H new ATOM 0 HG12 ILE A 40 7.531 8.975 -3.818 1.00 0.00 H new ATOM 0 HG13 ILE A 40 8.245 7.971 -2.570 1.00 0.00 H new ATOM 0 HG21 ILE A 40 4.859 9.556 -2.409 1.00 0.00 H new ATOM 0 HG22 ILE A 40 5.385 10.950 -1.436 1.00 0.00 H new ATOM 0 HG23 ILE A 40 5.866 10.826 -3.144 1.00 0.00 H new ATOM 0 HD11 ILE A 40 6.625 6.709 -3.891 1.00 0.00 H new ATOM 0 HD12 ILE A 40 6.075 6.859 -2.205 1.00 0.00 H new ATOM 0 HD13 ILE A 40 5.351 7.878 -3.471 1.00 0.00 H new ATOM 623 N ARG A 41 7.830 11.522 0.580 1.00 0.00 N ATOM 624 CA ARG A 41 7.427 12.582 1.483 1.00 0.00 C ATOM 625 C ARG A 41 8.353 13.796 1.313 1.00 0.00 C ATOM 626 O ARG A 41 7.883 14.934 1.220 1.00 0.00 O ATOM 627 CB ARG A 41 7.450 12.080 2.936 1.00 0.00 C ATOM 628 CG ARG A 41 6.722 12.977 3.939 1.00 0.00 C ATOM 629 CD ARG A 41 6.823 12.411 5.355 1.00 0.00 C ATOM 630 NE ARG A 41 5.929 13.095 6.323 1.00 0.00 N ATOM 631 CZ ARG A 41 6.173 13.236 7.649 1.00 0.00 C ATOM 632 NH1 ARG A 41 7.372 12.906 8.152 1.00 0.00 N ATOM 633 NH2 ARG A 41 5.225 13.717 8.465 1.00 0.00 N ATOM 0 H ARG A 41 8.197 10.691 1.043 1.00 0.00 H new ATOM 0 HA ARG A 41 6.408 12.886 1.242 1.00 0.00 H new ATOM 0 HB2 ARG A 41 7.004 11.086 2.969 1.00 0.00 H new ATOM 0 HB3 ARG A 41 8.488 11.974 3.252 1.00 0.00 H new ATOM 0 HG2 ARG A 41 7.150 13.979 3.913 1.00 0.00 H new ATOM 0 HG3 ARG A 41 5.674 13.070 3.655 1.00 0.00 H new ATOM 0 HD2 ARG A 41 6.579 11.349 5.333 1.00 0.00 H new ATOM 0 HD3 ARG A 41 7.854 12.495 5.700 1.00 0.00 H new ATOM 0 HE ARG A 41 5.061 13.491 5.961 1.00 0.00 H new ATOM 0 HH11 ARG A 41 8.102 12.548 7.536 1.00 0.00 H new ATOM 0 HH12 ARG A 41 7.553 13.013 9.150 1.00 0.00 H new ATOM 0 HH21 ARG A 41 4.314 13.979 8.089 1.00 0.00 H new ATOM 0 HH22 ARG A 41 5.415 13.821 9.462 1.00 0.00 H new ATOM 647 N MET A 42 9.654 13.540 1.282 1.00 0.00 N ATOM 648 CA MET A 42 10.654 14.596 1.115 1.00 0.00 C ATOM 649 C MET A 42 10.755 15.095 -0.326 1.00 0.00 C ATOM 650 O MET A 42 10.789 16.293 -0.569 1.00 0.00 O ATOM 651 CB MET A 42 12.032 14.137 1.606 1.00 0.00 C ATOM 652 CG MET A 42 12.107 13.873 3.099 1.00 0.00 C ATOM 653 SD MET A 42 13.720 13.256 3.614 1.00 0.00 S ATOM 654 CE MET A 42 13.482 13.111 5.381 1.00 0.00 C ATOM 0 H MET A 42 10.048 12.603 1.371 1.00 0.00 H new ATOM 0 HA MET A 42 10.315 15.432 1.727 1.00 0.00 H new ATOM 0 HB2 MET A 42 12.310 13.227 1.074 1.00 0.00 H new ATOM 0 HB3 MET A 42 12.769 14.897 1.346 1.00 0.00 H new ATOM 0 HG2 MET A 42 11.885 14.794 3.639 1.00 0.00 H new ATOM 0 HG3 MET A 42 11.340 13.149 3.375 1.00 0.00 H new ATOM 0 HE1 MET A 42 14.397 12.739 5.842 1.00 0.00 H new ATOM 0 HE2 MET A 42 13.237 14.089 5.797 1.00 0.00 H new ATOM 0 HE3 MET A 42 12.666 12.417 5.582 1.00 0.00 H new ATOM 664 N ASN A 43 10.784 14.173 -1.276 1.00 0.00 N ATOM 665 CA ASN A 43 11.020 14.543 -2.674 1.00 0.00 C ATOM 666 C ASN A 43 9.782 15.032 -3.381 1.00 0.00 C ATOM 667 O ASN A 43 8.659 14.779 -2.960 1.00 0.00 O ATOM 668 CB ASN A 43 11.680 13.415 -3.484 1.00 0.00 C ATOM 669 CG ASN A 43 13.129 13.175 -3.114 1.00 0.00 C ATOM 670 OD1 ASN A 43 14.024 13.789 -3.670 1.00 0.00 O ATOM 671 ND2 ASN A 43 13.368 12.265 -2.205 1.00 0.00 N ATOM 0 H ASN A 43 10.650 13.175 -1.114 1.00 0.00 H new ATOM 0 HA ASN A 43 11.718 15.378 -2.621 1.00 0.00 H new ATOM 0 HB2 ASN A 43 11.117 12.494 -3.334 1.00 0.00 H new ATOM 0 HB3 ASN A 43 11.619 13.657 -4.545 1.00 0.00 H new ATOM 0 HD21 ASN A 43 14.329 12.049 -1.940 1.00 0.00 H new ATOM 0 HD22 ASN A 43 12.593 11.772 -1.761 1.00 0.00 H new ATOM 761 N LEU A 48 -0.224 10.899 -6.771 1.00 0.00 N ATOM 762 CA LEU A 48 -1.451 11.389 -7.310 1.00 0.00 C ATOM 763 C LEU A 48 -2.367 10.188 -7.496 1.00 0.00 C ATOM 764 O LEU A 48 -1.878 9.114 -7.872 1.00 0.00 O ATOM 765 CB LEU A 48 -1.175 12.054 -8.673 1.00 0.00 C ATOM 766 CG LEU A 48 -2.351 12.771 -9.346 1.00 0.00 C ATOM 767 CD1 LEU A 48 -2.741 14.026 -8.572 1.00 0.00 C ATOM 768 CD2 LEU A 48 -2.016 13.110 -10.789 1.00 0.00 C ATOM 0 HA LEU A 48 -1.910 12.125 -6.650 1.00 0.00 H new ATOM 0 HB2 LEU A 48 -0.368 12.775 -8.541 1.00 0.00 H new ATOM 0 HB3 LEU A 48 -0.809 11.288 -9.356 1.00 0.00 H new ATOM 0 HG LEU A 48 -3.206 12.095 -9.342 1.00 0.00 H new ATOM 0 HD11 LEU A 48 -3.577 14.516 -9.071 1.00 0.00 H new ATOM 0 HD12 LEU A 48 -3.033 13.752 -7.558 1.00 0.00 H new ATOM 0 HD13 LEU A 48 -1.892 14.708 -8.533 1.00 0.00 H new ATOM 0 HD21 LEU A 48 -2.863 13.618 -11.249 1.00 0.00 H new ATOM 0 HD22 LEU A 48 -1.143 13.762 -10.816 1.00 0.00 H new ATOM 0 HD23 LEU A 48 -1.801 12.193 -11.338 1.00 0.00 H new ATOM 780 N PRO A 49 -3.666 10.305 -7.143 1.00 0.00 N ATOM 781 CA PRO A 49 -4.650 9.247 -7.389 1.00 0.00 C ATOM 782 C PRO A 49 -4.598 8.750 -8.836 1.00 0.00 C ATOM 783 O PRO A 49 -4.532 9.544 -9.778 1.00 0.00 O ATOM 784 CB PRO A 49 -5.977 9.944 -7.116 1.00 0.00 C ATOM 785 CG PRO A 49 -5.646 10.941 -6.073 1.00 0.00 C ATOM 786 CD PRO A 49 -4.276 11.450 -6.436 1.00 0.00 C ATOM 0 HA PRO A 49 -4.479 8.365 -6.772 1.00 0.00 H new ATOM 0 HB2 PRO A 49 -6.370 10.420 -8.014 1.00 0.00 H new ATOM 0 HB3 PRO A 49 -6.734 9.240 -6.770 1.00 0.00 H new ATOM 0 HG2 PRO A 49 -6.376 11.751 -6.056 1.00 0.00 H new ATOM 0 HG3 PRO A 49 -5.648 10.489 -5.081 1.00 0.00 H new ATOM 0 HD2 PRO A 49 -4.330 12.333 -7.072 1.00 0.00 H new ATOM 0 HD3 PRO A 49 -3.703 11.729 -5.552 1.00 0.00 H new ATOM 794 N GLY A 50 -4.625 7.451 -8.991 1.00 0.00 N ATOM 795 CA GLY A 50 -4.525 6.849 -10.291 1.00 0.00 C ATOM 796 C GLY A 50 -3.174 6.203 -10.499 1.00 0.00 C ATOM 797 O GLY A 50 -2.977 5.453 -11.453 1.00 0.00 O ATOM 0 H GLY A 50 -4.716 6.786 -8.223 1.00 0.00 H new ATOM 0 HA2 GLY A 50 -5.309 6.101 -10.408 1.00 0.00 H new ATOM 0 HA3 GLY A 50 -4.690 7.606 -11.058 1.00 0.00 H new ATOM 801 N ASP A 51 -2.236 6.491 -9.609 1.00 0.00 N ATOM 802 CA ASP A 51 -0.910 5.891 -9.698 1.00 0.00 C ATOM 803 C ASP A 51 -0.943 4.525 -9.051 1.00 0.00 C ATOM 804 O ASP A 51 -1.783 4.238 -8.188 1.00 0.00 O ATOM 805 CB ASP A 51 0.154 6.748 -8.997 1.00 0.00 C ATOM 806 CG ASP A 51 1.603 6.364 -9.317 1.00 0.00 C ATOM 807 OD1 ASP A 51 2.133 6.747 -10.372 1.00 0.00 O ATOM 808 OD2 ASP A 51 2.272 5.723 -8.512 1.00 0.00 O ATOM 0 H ASP A 51 -2.364 7.130 -8.824 1.00 0.00 H new ATOM 0 HA ASP A 51 -0.644 5.817 -10.753 1.00 0.00 H new ATOM 0 HB2 ASP A 51 -0.000 7.791 -9.274 1.00 0.00 H new ATOM 0 HB3 ASP A 51 0.004 6.678 -7.920 1.00 0.00 H new ATOM 813 N LYS A 52 -0.022 3.733 -9.436 1.00 0.00 N ATOM 814 CA LYS A 52 0.122 2.380 -8.957 1.00 0.00 C ATOM 815 C LYS A 52 1.382 2.320 -8.143 1.00 0.00 C ATOM 816 O LYS A 52 2.457 2.765 -8.607 1.00 0.00 O ATOM 817 CB LYS A 52 0.170 1.383 -10.125 1.00 0.00 C ATOM 818 CG LYS A 52 0.407 -0.063 -9.711 1.00 0.00 C ATOM 819 CD LYS A 52 0.274 -1.003 -10.897 1.00 0.00 C ATOM 820 CE LYS A 52 0.982 -2.321 -10.636 1.00 0.00 C ATOM 821 NZ LYS A 52 2.451 -2.142 -10.653 1.00 0.00 N ATOM 0 H LYS A 52 0.688 4.000 -10.118 1.00 0.00 H new ATOM 0 HA LYS A 52 -0.736 2.103 -8.345 1.00 0.00 H new ATOM 0 HB2 LYS A 52 -0.769 1.441 -10.675 1.00 0.00 H new ATOM 0 HB3 LYS A 52 0.960 1.685 -10.812 1.00 0.00 H new ATOM 0 HG2 LYS A 52 1.401 -0.161 -9.276 1.00 0.00 H new ATOM 0 HG3 LYS A 52 -0.308 -0.345 -8.938 1.00 0.00 H new ATOM 0 HD2 LYS A 52 -0.781 -1.188 -11.101 1.00 0.00 H new ATOM 0 HD3 LYS A 52 0.693 -0.532 -11.786 1.00 0.00 H new ATOM 0 HE2 LYS A 52 0.671 -2.721 -9.671 1.00 0.00 H new ATOM 0 HE3 LYS A 52 0.691 -3.051 -11.392 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 2.913 -3.045 -10.422 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 2.752 -1.831 -11.599 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 2.721 -1.425 -9.950 1.00 0.00 H new ATOM 835 N VAL A 53 1.278 1.817 -6.955 1.00 0.00 N ATOM 836 CA VAL A 53 2.390 1.811 -6.055 1.00 0.00 C ATOM 837 C VAL A 53 2.654 0.453 -5.479 1.00 0.00 C ATOM 838 O VAL A 53 1.759 -0.399 -5.415 1.00 0.00 O ATOM 839 CB VAL A 53 2.216 2.822 -4.899 1.00 0.00 C ATOM 840 CG1 VAL A 53 2.178 4.240 -5.431 1.00 0.00 C ATOM 841 CG2 VAL A 53 0.944 2.525 -4.114 1.00 0.00 C ATOM 0 H VAL A 53 0.425 1.400 -6.581 1.00 0.00 H new ATOM 0 HA VAL A 53 3.247 2.109 -6.659 1.00 0.00 H new ATOM 0 HB VAL A 53 3.071 2.722 -4.231 1.00 0.00 H new ATOM 0 HG11 VAL A 53 2.055 4.937 -4.602 1.00 0.00 H new ATOM 0 HG12 VAL A 53 3.110 4.458 -5.953 1.00 0.00 H new ATOM 0 HG13 VAL A 53 1.342 4.347 -6.122 1.00 0.00 H new ATOM 0 HG21 VAL A 53 0.839 3.247 -3.304 1.00 0.00 H new ATOM 0 HG22 VAL A 53 0.082 2.596 -4.777 1.00 0.00 H new ATOM 0 HG23 VAL A 53 1.000 1.519 -3.698 1.00 0.00 H new ATOM 851 N THR A 54 3.862 0.277 -5.046 1.00 0.00 N ATOM 852 CA THR A 54 4.295 -0.917 -4.430 1.00 0.00 C ATOM 853 C THR A 54 4.189 -0.700 -2.914 1.00 0.00 C ATOM 854 O THR A 54 4.865 0.196 -2.342 1.00 0.00 O ATOM 855 CB THR A 54 5.752 -1.176 -4.829 1.00 0.00 C ATOM 856 OG1 THR A 54 5.907 -0.904 -6.247 1.00 0.00 O ATOM 857 CG2 THR A 54 6.143 -2.621 -4.545 1.00 0.00 C ATOM 0 H THR A 54 4.590 0.988 -5.118 1.00 0.00 H new ATOM 0 HA THR A 54 3.693 -1.773 -4.734 1.00 0.00 H new ATOM 0 HB THR A 54 6.400 -0.523 -4.245 1.00 0.00 H new ATOM 0 HG1 THR A 54 5.080 -1.139 -6.717 1.00 0.00 H new ATOM 0 HG21 THR A 54 7.181 -2.781 -4.836 1.00 0.00 H new ATOM 0 HG22 THR A 54 6.029 -2.826 -3.481 1.00 0.00 H new ATOM 0 HG23 THR A 54 5.499 -3.291 -5.115 1.00 0.00 H new ATOM 865 N VAL A 55 3.326 -1.456 -2.282 1.00 0.00 N ATOM 866 CA VAL A 55 3.056 -1.293 -0.886 1.00 0.00 C ATOM 867 C VAL A 55 3.614 -2.464 -0.073 1.00 0.00 C ATOM 868 O VAL A 55 3.402 -3.629 -0.400 1.00 0.00 O ATOM 869 CB VAL A 55 1.514 -1.090 -0.606 1.00 0.00 C ATOM 870 CG1 VAL A 55 0.669 -2.329 -0.925 1.00 0.00 C ATOM 871 CG2 VAL A 55 1.268 -0.633 0.816 1.00 0.00 C ATOM 0 H VAL A 55 2.792 -2.202 -2.728 1.00 0.00 H new ATOM 0 HA VAL A 55 3.567 -0.386 -0.563 1.00 0.00 H new ATOM 0 HB VAL A 55 1.190 -0.306 -1.291 1.00 0.00 H new ATOM 0 HG11 VAL A 55 -0.379 -2.120 -0.710 1.00 0.00 H new ATOM 0 HG12 VAL A 55 0.779 -2.583 -1.979 1.00 0.00 H new ATOM 0 HG13 VAL A 55 1.005 -3.166 -0.313 1.00 0.00 H new ATOM 0 HG21 VAL A 55 0.198 -0.503 0.976 1.00 0.00 H new ATOM 0 HG22 VAL A 55 1.650 -1.382 1.510 1.00 0.00 H new ATOM 0 HG23 VAL A 55 1.779 0.315 0.987 1.00 0.00 H new ATOM 881 N GLU A 56 4.347 -2.140 0.942 1.00 0.00 N ATOM 882 CA GLU A 56 4.864 -3.107 1.863 1.00 0.00 C ATOM 883 C GLU A 56 3.934 -3.192 3.041 1.00 0.00 C ATOM 884 O GLU A 56 3.603 -2.172 3.655 1.00 0.00 O ATOM 885 CB GLU A 56 6.244 -2.709 2.347 1.00 0.00 C ATOM 886 CG GLU A 56 7.355 -2.889 1.341 1.00 0.00 C ATOM 887 CD GLU A 56 8.662 -2.393 1.888 1.00 0.00 C ATOM 888 OE1 GLU A 56 9.068 -2.827 2.995 1.00 0.00 O ATOM 889 OE2 GLU A 56 9.231 -1.459 1.304 1.00 0.00 O ATOM 0 H GLU A 56 4.610 -1.179 1.161 1.00 0.00 H new ATOM 0 HA GLU A 56 4.940 -4.071 1.360 1.00 0.00 H new ATOM 0 HB2 GLU A 56 6.217 -1.663 2.651 1.00 0.00 H new ATOM 0 HB3 GLU A 56 6.482 -3.293 3.236 1.00 0.00 H new ATOM 0 HG2 GLU A 56 7.444 -3.943 1.077 1.00 0.00 H new ATOM 0 HG3 GLU A 56 7.112 -2.350 0.425 1.00 0.00 H new ATOM 896 N MET A 57 3.492 -4.371 3.335 1.00 0.00 N ATOM 897 CA MET A 57 2.598 -4.604 4.436 1.00 0.00 C ATOM 898 C MET A 57 2.931 -5.868 5.169 1.00 0.00 C ATOM 899 O MET A 57 3.437 -6.826 4.585 1.00 0.00 O ATOM 900 CB MET A 57 1.139 -4.595 3.998 1.00 0.00 C ATOM 901 CG MET A 57 0.835 -5.289 2.690 1.00 0.00 C ATOM 902 SD MET A 57 -0.934 -5.361 2.384 1.00 0.00 S ATOM 903 CE MET A 57 -1.424 -3.679 2.760 1.00 0.00 C ATOM 0 H MET A 57 3.741 -5.213 2.815 1.00 0.00 H new ATOM 0 HA MET A 57 2.737 -3.774 5.129 1.00 0.00 H new ATOM 0 HB2 MET A 57 0.542 -5.062 4.781 1.00 0.00 H new ATOM 0 HB3 MET A 57 0.810 -3.559 3.922 1.00 0.00 H new ATOM 0 HG2 MET A 57 1.326 -4.761 1.873 1.00 0.00 H new ATOM 0 HG3 MET A 57 1.244 -6.299 2.708 1.00 0.00 H new ATOM 0 HE1 MET A 57 -2.321 -3.426 2.194 1.00 0.00 H new ATOM 0 HE2 MET A 57 -1.631 -3.590 3.826 1.00 0.00 H new ATOM 0 HE3 MET A 57 -0.619 -2.996 2.488 1.00 0.00 H new ATOM 913 N SER A 58 2.662 -5.864 6.444 1.00 0.00 N ATOM 914 CA SER A 58 2.935 -6.981 7.296 1.00 0.00 C ATOM 915 C SER A 58 1.965 -8.123 6.958 1.00 0.00 C ATOM 916 O SER A 58 0.799 -7.860 6.668 1.00 0.00 O ATOM 917 CB SER A 58 2.741 -6.525 8.738 1.00 0.00 C ATOM 918 OG SER A 58 3.454 -5.314 8.967 1.00 0.00 O ATOM 0 H SER A 58 2.240 -5.070 6.926 1.00 0.00 H new ATOM 0 HA SER A 58 3.954 -7.342 7.156 1.00 0.00 H new ATOM 0 HB2 SER A 58 1.681 -6.376 8.941 1.00 0.00 H new ATOM 0 HB3 SER A 58 3.091 -7.298 9.422 1.00 0.00 H new ATOM 0 HG SER A 58 3.323 -5.027 9.895 1.00 0.00 H new ATOM 924 N PRO A 59 2.419 -9.406 7.006 1.00 0.00 N ATOM 925 CA PRO A 59 1.567 -10.579 6.673 1.00 0.00 C ATOM 926 C PRO A 59 0.375 -10.735 7.625 1.00 0.00 C ATOM 927 O PRO A 59 -0.553 -11.476 7.358 1.00 0.00 O ATOM 928 CB PRO A 59 2.518 -11.778 6.839 1.00 0.00 C ATOM 929 CG PRO A 59 3.893 -11.206 6.794 1.00 0.00 C ATOM 930 CD PRO A 59 3.793 -9.822 7.362 1.00 0.00 C ATOM 0 HA PRO A 59 1.135 -10.483 5.677 1.00 0.00 H new ATOM 0 HB2 PRO A 59 2.338 -12.294 7.782 1.00 0.00 H new ATOM 0 HB3 PRO A 59 2.371 -12.509 6.044 1.00 0.00 H new ATOM 0 HG2 PRO A 59 4.586 -11.815 7.374 1.00 0.00 H new ATOM 0 HG3 PRO A 59 4.270 -11.180 5.772 1.00 0.00 H new ATOM 0 HD2 PRO A 59 3.948 -9.818 8.441 1.00 0.00 H new ATOM 0 HD3 PRO A 59 4.540 -9.155 6.931 1.00 0.00 H new ATOM 938 N TYR A 60 0.428 -10.026 8.722 1.00 0.00 N ATOM 939 CA TYR A 60 -0.599 -10.078 9.735 1.00 0.00 C ATOM 940 C TYR A 60 -1.498 -8.829 9.634 1.00 0.00 C ATOM 941 O TYR A 60 -2.390 -8.628 10.445 1.00 0.00 O ATOM 942 CB TYR A 60 0.090 -10.177 11.124 1.00 0.00 C ATOM 943 CG TYR A 60 -0.835 -10.349 12.323 1.00 0.00 C ATOM 944 CD1 TYR A 60 -1.479 -11.557 12.560 1.00 0.00 C ATOM 945 CD2 TYR A 60 -1.046 -9.306 13.222 1.00 0.00 C ATOM 946 CE1 TYR A 60 -2.310 -11.720 13.655 1.00 0.00 C ATOM 947 CE2 TYR A 60 -1.875 -9.462 14.316 1.00 0.00 C ATOM 948 CZ TYR A 60 -2.504 -10.670 14.528 1.00 0.00 C ATOM 949 OH TYR A 60 -3.329 -10.830 15.620 1.00 0.00 O ATOM 0 H TYR A 60 1.193 -9.388 8.942 1.00 0.00 H new ATOM 0 HA TYR A 60 -1.237 -10.950 9.594 1.00 0.00 H new ATOM 0 HB2 TYR A 60 0.784 -11.017 11.103 1.00 0.00 H new ATOM 0 HB3 TYR A 60 0.685 -9.276 11.276 1.00 0.00 H new ATOM 0 HD1 TYR A 60 -1.329 -12.382 11.879 1.00 0.00 H new ATOM 0 HD2 TYR A 60 -0.553 -8.359 13.061 1.00 0.00 H new ATOM 0 HE1 TYR A 60 -2.804 -12.665 13.825 1.00 0.00 H new ATOM 0 HE2 TYR A 60 -2.029 -8.642 15.001 1.00 0.00 H new ATOM 0 HH TYR A 60 -3.357 -9.996 16.134 1.00 0.00 H new ATOM 959 N ASP A 61 -1.272 -8.000 8.622 1.00 0.00 N ATOM 960 CA ASP A 61 -2.046 -6.770 8.518 1.00 0.00 C ATOM 961 C ASP A 61 -2.918 -6.754 7.258 1.00 0.00 C ATOM 962 O ASP A 61 -4.116 -7.023 7.317 1.00 0.00 O ATOM 963 CB ASP A 61 -1.136 -5.529 8.545 1.00 0.00 C ATOM 964 CG ASP A 61 -1.918 -4.273 8.772 1.00 0.00 C ATOM 965 OD1 ASP A 61 -2.593 -3.821 7.862 1.00 0.00 O ATOM 966 OD2 ASP A 61 -1.881 -3.731 9.885 1.00 0.00 O ATOM 0 H ASP A 61 -0.583 -8.149 7.885 1.00 0.00 H new ATOM 0 HA ASP A 61 -2.702 -6.737 9.388 1.00 0.00 H new ATOM 0 HB2 ASP A 61 -0.391 -5.641 9.333 1.00 0.00 H new ATOM 0 HB3 ASP A 61 -0.594 -5.455 7.602 1.00 0.00 H new ATOM 971 N LEU A 62 -2.289 -6.442 6.122 1.00 0.00 N ATOM 972 CA LEU A 62 -2.953 -6.323 4.809 1.00 0.00 C ATOM 973 C LEU A 62 -4.083 -5.282 4.742 1.00 0.00 C ATOM 974 O LEU A 62 -4.892 -5.281 3.799 1.00 0.00 O ATOM 975 CB LEU A 62 -3.384 -7.676 4.197 1.00 0.00 C ATOM 976 CG LEU A 62 -2.286 -8.478 3.459 1.00 0.00 C ATOM 977 CD1 LEU A 62 -1.207 -8.975 4.405 1.00 0.00 C ATOM 978 CD2 LEU A 62 -2.896 -9.635 2.682 1.00 0.00 C ATOM 0 H LEU A 62 -1.286 -6.261 6.082 1.00 0.00 H new ATOM 0 HA LEU A 62 -2.158 -5.930 4.175 1.00 0.00 H new ATOM 0 HB2 LEU A 62 -3.784 -8.300 4.996 1.00 0.00 H new ATOM 0 HB3 LEU A 62 -4.200 -7.491 3.498 1.00 0.00 H new ATOM 0 HG LEU A 62 -1.808 -7.797 2.755 1.00 0.00 H new ATOM 0 HD11 LEU A 62 -0.458 -9.532 3.842 1.00 0.00 H new ATOM 0 HD12 LEU A 62 -0.733 -8.125 4.896 1.00 0.00 H new ATOM 0 HD13 LEU A 62 -1.654 -9.625 5.157 1.00 0.00 H new ATOM 0 HD21 LEU A 62 -2.107 -10.186 2.170 1.00 0.00 H new ATOM 0 HD22 LEU A 62 -3.416 -10.301 3.370 1.00 0.00 H new ATOM 0 HD23 LEU A 62 -3.603 -9.248 1.948 1.00 0.00 H new ATOM 990 N THR A 63 -4.144 -4.385 5.693 1.00 0.00 N ATOM 991 CA THR A 63 -5.101 -3.338 5.602 1.00 0.00 C ATOM 992 C THR A 63 -4.442 -1.942 5.787 1.00 0.00 C ATOM 993 O THR A 63 -5.088 -0.891 5.603 1.00 0.00 O ATOM 994 CB THR A 63 -6.356 -3.588 6.493 1.00 0.00 C ATOM 995 OG1 THR A 63 -7.384 -2.614 6.210 1.00 0.00 O ATOM 996 CG2 THR A 63 -6.025 -3.586 7.974 1.00 0.00 C ATOM 0 H THR A 63 -3.549 -4.366 6.521 1.00 0.00 H new ATOM 0 HA THR A 63 -5.495 -3.339 4.586 1.00 0.00 H new ATOM 0 HB THR A 63 -6.726 -4.583 6.245 1.00 0.00 H new ATOM 0 HG1 THR A 63 -7.993 -2.969 5.529 1.00 0.00 H new ATOM 0 HG21 THR A 63 -6.933 -3.764 8.550 1.00 0.00 H new ATOM 0 HG22 THR A 63 -5.301 -4.372 8.186 1.00 0.00 H new ATOM 0 HG23 THR A 63 -5.603 -2.620 8.251 1.00 0.00 H new ATOM 1004 N ARG A 64 -3.181 -1.961 6.171 1.00 0.00 N ATOM 1005 CA ARG A 64 -2.303 -0.811 6.259 1.00 0.00 C ATOM 1006 C ARG A 64 -1.016 -1.167 5.564 1.00 0.00 C ATOM 1007 O ARG A 64 -0.653 -2.339 5.513 1.00 0.00 O ATOM 1008 CB ARG A 64 -1.954 -0.426 7.712 1.00 0.00 C ATOM 1009 CG ARG A 64 -3.005 0.363 8.484 1.00 0.00 C ATOM 1010 CD ARG A 64 -4.205 -0.473 8.883 1.00 0.00 C ATOM 1011 NE ARG A 64 -3.816 -1.636 9.689 1.00 0.00 N ATOM 1012 CZ ARG A 64 -4.404 -2.063 10.807 1.00 0.00 C ATOM 1013 NH1 ARG A 64 -5.466 -1.416 11.320 1.00 0.00 N ATOM 1014 NH2 ARG A 64 -3.924 -3.137 11.406 1.00 0.00 N ATOM 0 H ARG A 64 -2.716 -2.827 6.445 1.00 0.00 H new ATOM 0 HA ARG A 64 -2.818 0.035 5.804 1.00 0.00 H new ATOM 0 HB2 ARG A 64 -1.742 -1.341 8.265 1.00 0.00 H new ATOM 0 HB3 ARG A 64 -1.034 0.158 7.697 1.00 0.00 H new ATOM 0 HG2 ARG A 64 -2.549 0.783 9.380 1.00 0.00 H new ATOM 0 HG3 ARG A 64 -3.341 1.202 7.874 1.00 0.00 H new ATOM 0 HD2 ARG A 64 -4.905 0.143 9.448 1.00 0.00 H new ATOM 0 HD3 ARG A 64 -4.727 -0.810 7.987 1.00 0.00 H new ATOM 0 HE ARG A 64 -3.013 -2.173 9.360 1.00 0.00 H new ATOM 0 HH11 ARG A 64 -5.832 -0.587 10.853 1.00 0.00 H new ATOM 0 HH12 ARG A 64 -5.905 -1.755 12.176 1.00 0.00 H new ATOM 0 HH21 ARG A 64 -3.118 -3.623 11.013 1.00 0.00 H new ATOM 0 HH22 ARG A 64 -4.359 -3.481 12.262 1.00 0.00 H new ATOM 1028 N GLY A 65 -0.326 -0.193 5.036 1.00 0.00 N ATOM 1029 CA GLY A 65 0.909 -0.485 4.367 1.00 0.00 C ATOM 1030 C GLY A 65 1.804 0.720 4.244 1.00 0.00 C ATOM 1031 O GLY A 65 1.470 1.813 4.728 1.00 0.00 O ATOM 0 H GLY A 65 -0.592 0.791 5.055 1.00 0.00 H new ATOM 0 HA2 GLY A 65 1.435 -1.269 4.911 1.00 0.00 H new ATOM 0 HA3 GLY A 65 0.695 -0.876 3.372 1.00 0.00 H new ATOM 1035 N ARG A 66 2.931 0.536 3.607 1.00 0.00 N ATOM 1036 CA ARG A 66 3.879 1.591 3.399 1.00 0.00 C ATOM 1037 C ARG A 66 4.332 1.571 1.943 1.00 0.00 C ATOM 1038 O ARG A 66 4.596 0.516 1.404 1.00 0.00 O ATOM 1039 CB ARG A 66 5.092 1.358 4.265 1.00 0.00 C ATOM 1040 CG ARG A 66 6.018 2.551 4.350 1.00 0.00 C ATOM 1041 CD ARG A 66 7.451 2.112 4.440 1.00 0.00 C ATOM 1042 NE ARG A 66 7.679 1.087 5.490 1.00 0.00 N ATOM 1043 CZ ARG A 66 8.248 -0.131 5.264 1.00 0.00 C ATOM 1044 NH1 ARG A 66 8.677 -0.445 4.066 1.00 0.00 N ATOM 1045 NH2 ARG A 66 8.373 -1.019 6.249 1.00 0.00 N ATOM 0 H ARG A 66 3.216 -0.361 3.215 1.00 0.00 H new ATOM 0 HA ARG A 66 3.414 2.545 3.648 1.00 0.00 H new ATOM 0 HB2 ARG A 66 4.764 1.092 5.270 1.00 0.00 H new ATOM 0 HB3 ARG A 66 5.648 0.505 3.875 1.00 0.00 H new ATOM 0 HG2 ARG A 66 5.882 3.185 3.474 1.00 0.00 H new ATOM 0 HG3 ARG A 66 5.763 3.153 5.222 1.00 0.00 H new ATOM 0 HD2 ARG A 66 7.764 1.712 3.476 1.00 0.00 H new ATOM 0 HD3 ARG A 66 8.079 2.979 4.644 1.00 0.00 H new ATOM 0 HE ARG A 66 7.391 1.309 6.443 1.00 0.00 H new ATOM 0 HH11 ARG A 66 8.585 0.223 3.300 1.00 0.00 H new ATOM 0 HH12 ARG A 66 9.102 -1.357 3.899 1.00 0.00 H new ATOM 0 HH21 ARG A 66 8.041 -0.791 7.186 1.00 0.00 H new ATOM 0 HH22 ARG A 66 8.801 -1.927 6.066 1.00 0.00 H new ATOM 1059 N ILE A 67 4.419 2.718 1.327 1.00 0.00 N ATOM 1060 CA ILE A 67 4.865 2.804 -0.054 1.00 0.00 C ATOM 1061 C ILE A 67 6.331 3.147 -0.126 1.00 0.00 C ATOM 1062 O ILE A 67 6.779 4.185 0.404 1.00 0.00 O ATOM 1063 CB ILE A 67 4.053 3.829 -0.901 1.00 0.00 C ATOM 1064 CG1 ILE A 67 2.655 3.322 -1.193 1.00 0.00 C ATOM 1065 CG2 ILE A 67 4.765 4.167 -2.201 1.00 0.00 C ATOM 1066 CD1 ILE A 67 1.724 3.307 -0.017 1.00 0.00 C ATOM 0 H ILE A 67 4.188 3.615 1.754 1.00 0.00 H new ATOM 0 HA ILE A 67 4.692 1.817 -0.482 1.00 0.00 H new ATOM 0 HB ILE A 67 3.974 4.739 -0.306 1.00 0.00 H new ATOM 0 HG12 ILE A 67 2.217 3.942 -1.975 1.00 0.00 H new ATOM 0 HG13 ILE A 67 2.728 2.310 -1.591 1.00 0.00 H new ATOM 0 HG21 ILE A 67 4.170 4.884 -2.766 1.00 0.00 H new ATOM 0 HG22 ILE A 67 5.741 4.599 -1.980 1.00 0.00 H new ATOM 0 HG23 ILE A 67 4.896 3.260 -2.791 1.00 0.00 H new ATOM 0 HD11 ILE A 67 0.750 2.929 -0.328 1.00 0.00 H new ATOM 0 HD12 ILE A 67 2.132 2.662 0.762 1.00 0.00 H new ATOM 0 HD13 ILE A 67 1.612 4.319 0.372 1.00 0.00 H new ATOM 1078 N THR A 68 7.072 2.304 -0.763 1.00 0.00 N ATOM 1079 CA THR A 68 8.482 2.530 -0.927 1.00 0.00 C ATOM 1080 C THR A 68 8.889 2.681 -2.383 1.00 0.00 C ATOM 1081 O THR A 68 10.043 3.074 -2.676 1.00 0.00 O ATOM 1082 CB THR A 68 9.284 1.423 -0.268 1.00 0.00 C ATOM 1083 OG1 THR A 68 8.729 0.169 -0.652 1.00 0.00 O ATOM 1084 CG2 THR A 68 9.249 1.583 1.235 1.00 0.00 C ATOM 0 H THR A 68 6.727 1.442 -1.185 1.00 0.00 H new ATOM 0 HA THR A 68 8.704 3.477 -0.434 1.00 0.00 H new ATOM 0 HB THR A 68 10.325 1.473 -0.589 1.00 0.00 H new ATOM 0 HG1 THR A 68 8.555 -0.370 0.148 1.00 0.00 H new ATOM 0 HG21 THR A 68 9.827 0.784 1.699 1.00 0.00 H new ATOM 0 HG22 THR A 68 9.678 2.547 1.508 1.00 0.00 H new ATOM 0 HG23 THR A 68 8.217 1.533 1.582 1.00 0.00 H new ATOM 1092 N TYR A 69 7.978 2.382 -3.288 1.00 0.00 N ATOM 1093 CA TYR A 69 8.251 2.448 -4.703 1.00 0.00 C ATOM 1094 C TYR A 69 6.937 2.640 -5.440 1.00 0.00 C ATOM 1095 O TYR A 69 5.874 2.344 -4.892 1.00 0.00 O ATOM 1096 CB TYR A 69 8.916 1.136 -5.141 1.00 0.00 C ATOM 1097 CG TYR A 69 9.462 1.128 -6.559 1.00 0.00 C ATOM 1098 CD1 TYR A 69 10.514 1.962 -6.921 1.00 0.00 C ATOM 1099 CD2 TYR A 69 8.938 0.280 -7.524 1.00 0.00 C ATOM 1100 CE1 TYR A 69 11.024 1.952 -8.205 1.00 0.00 C ATOM 1101 CE2 TYR A 69 9.443 0.265 -8.809 1.00 0.00 C ATOM 1102 CZ TYR A 69 10.484 1.102 -9.145 1.00 0.00 C ATOM 1103 OH TYR A 69 10.988 1.089 -10.427 1.00 0.00 O ATOM 0 H TYR A 69 7.029 2.087 -3.059 1.00 0.00 H new ATOM 0 HA TYR A 69 8.918 3.280 -4.929 1.00 0.00 H new ATOM 0 HB2 TYR A 69 9.732 0.914 -4.453 1.00 0.00 H new ATOM 0 HB3 TYR A 69 8.189 0.329 -5.044 1.00 0.00 H new ATOM 0 HD1 TYR A 69 10.940 2.629 -6.186 1.00 0.00 H new ATOM 0 HD2 TYR A 69 8.122 -0.379 -7.266 1.00 0.00 H new ATOM 0 HE1 TYR A 69 11.841 2.607 -8.470 1.00 0.00 H new ATOM 0 HE2 TYR A 69 9.023 -0.401 -9.548 1.00 0.00 H new ATOM 0 HH TYR A 69 10.497 0.433 -10.965 1.00 0.00 H new ATOM 1113 N ARG A 70 6.992 3.167 -6.643 1.00 0.00 N ATOM 1114 CA ARG A 70 5.797 3.323 -7.432 1.00 0.00 C ATOM 1115 C ARG A 70 6.043 2.643 -8.759 1.00 0.00 C ATOM 1116 O ARG A 70 6.725 3.201 -9.619 1.00 0.00 O ATOM 1117 CB ARG A 70 5.549 4.804 -7.719 1.00 0.00 C ATOM 1118 CG ARG A 70 5.537 5.715 -6.517 1.00 0.00 C ATOM 1119 CD ARG A 70 5.542 7.173 -6.949 1.00 0.00 C ATOM 1120 NE ARG A 70 4.414 7.524 -7.841 1.00 0.00 N ATOM 1121 CZ ARG A 70 4.098 8.777 -8.202 1.00 0.00 C ATOM 1122 NH1 ARG A 70 4.658 9.809 -7.569 1.00 0.00 N ATOM 1123 NH2 ARG A 70 3.191 8.996 -9.159 1.00 0.00 N ATOM 0 H ARG A 70 7.848 3.492 -7.092 1.00 0.00 H new ATOM 0 HA ARG A 70 4.944 2.901 -6.900 1.00 0.00 H new ATOM 0 HB2 ARG A 70 6.317 5.154 -8.408 1.00 0.00 H new ATOM 0 HB3 ARG A 70 4.592 4.899 -8.233 1.00 0.00 H new ATOM 0 HG2 ARG A 70 4.654 5.513 -5.910 1.00 0.00 H new ATOM 0 HG3 ARG A 70 6.407 5.512 -5.892 1.00 0.00 H new ATOM 0 HD2 ARG A 70 5.506 7.807 -6.063 1.00 0.00 H new ATOM 0 HD3 ARG A 70 6.480 7.390 -7.459 1.00 0.00 H new ATOM 0 HE ARG A 70 3.840 6.764 -8.205 1.00 0.00 H new ATOM 0 HH11 ARG A 70 5.324 9.644 -6.814 1.00 0.00 H new ATOM 0 HH12 ARG A 70 4.421 10.763 -7.840 1.00 0.00 H new ATOM 0 HH21 ARG A 70 2.735 8.208 -9.619 1.00 0.00 H new ATOM 0 HH22 ARG A 70 2.955 9.951 -9.429 1.00 0.00 H new