USER MOD reduce.3.24.130724 H: found=0, std=0, add=478, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 469 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 34 CYS SG : rot 171:sc= -4.19! USER MOD Set 1.2: A 37 CYS SG : rot -112:sc= -1.7 USER MOD Set 1.3: A 39 LYS NZ :NH3+ 156:sc= -0.0284 (180deg=-0.372) USER MOD Set 1.4: A 55 CYS SG : rot -171:sc= -5.48! USER MOD Set 1.5: A 58 HIS : no HD1:sc= -0.985 K(o=-12,f=-14) USER MOD Set 2.1: A 8 CYS SG : rot 26:sc= -5.16! USER MOD Set 2.2: A 11 CYS SG : rot -110:sc= -0.26 USER MOD Set 2.3: A 28 HIS : no HE2:sc= -5.59! C(o=-13!,f=-19!) USER MOD Set 2.4: A 31 HIS : no HD1:sc= -1.6 K(o=-13,f=-16!) USER MOD Single : A 21 ASN :FLIP amide:sc= -0.545 F(o=-3.4!,f=-0.55) USER MOD Single : A 23 MET CE :methyl -156:sc= -1.75 (180deg=-4.37!) USER MOD Single : A 25 LYS NZ :NH3+ -159:sc= -0.0906 (180deg=-0.792) USER MOD Single : A 26 GLN :FLIP amide:sc= -1.75 F(o=-7.3!,f=-1.8) USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 HIS : no HD1:sc= -0.132 X(o=-0.13,f=0) USER MOD Single : A 46 HIS : no HD1:sc= -0.389 K(o=-0.39,f=-2.1) USER MOD Single : A 47 TYR OH : rot -15:sc= -1.46 USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 54 TYR OH : rot 180:sc= 0 USER MOD Single : A 57 THR OG1 : rot 180:sc= 0 USER MOD Single : A 59 TYR OH : rot 180:sc= 0 USER MOD Single : A 60 ASN : amide:sc= -0.682 K(o=-0.68,f=-5.8!) USER MOD Single : A 61 GLN : amide:sc= -0.073 X(o=-0.073,f=0) USER MOD ----------------------------------------------------------------- ATOM 45 N VAL A 5 2.844 18.769 2.605 1.00 0.00 N ATOM 46 CA VAL A 5 1.957 17.697 3.149 1.00 0.00 C ATOM 47 C VAL A 5 1.680 16.647 2.063 1.00 0.00 C ATOM 48 O VAL A 5 1.266 16.986 0.972 1.00 0.00 O ATOM 49 CB VAL A 5 0.619 18.305 3.603 1.00 0.00 C ATOM 50 CG1 VAL A 5 -0.494 17.268 3.460 1.00 0.00 C ATOM 51 CG2 VAL A 5 0.694 18.730 5.069 1.00 0.00 C ATOM 0 HA VAL A 5 2.456 17.228 3.997 1.00 0.00 H new ATOM 0 HB VAL A 5 0.411 19.175 2.980 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -1.440 17.703 3.783 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -0.573 16.960 2.417 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -0.264 16.400 4.078 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -0.261 19.158 5.373 1.00 0.00 H new ATOM 0 HG22 VAL A 5 0.916 17.861 5.689 1.00 0.00 H new ATOM 0 HG23 VAL A 5 1.481 19.474 5.192 1.00 0.00 H new ATOM 61 N PRO A 6 1.886 15.398 2.399 1.00 0.00 N ATOM 62 CA PRO A 6 1.629 14.294 1.471 1.00 0.00 C ATOM 63 C PRO A 6 0.137 14.081 1.365 1.00 0.00 C ATOM 64 O PRO A 6 -0.628 14.544 2.186 1.00 0.00 O ATOM 65 CB PRO A 6 2.297 13.073 2.113 1.00 0.00 C ATOM 66 CG PRO A 6 2.757 13.495 3.528 1.00 0.00 C ATOM 67 CD PRO A 6 2.401 14.974 3.711 1.00 0.00 C ATOM 0 HA PRO A 6 2.013 14.482 0.468 1.00 0.00 H new ATOM 0 HB2 PRO A 6 1.599 12.237 2.168 1.00 0.00 H new ATOM 0 HB3 PRO A 6 3.146 12.740 1.516 1.00 0.00 H new ATOM 0 HG2 PRO A 6 2.266 12.886 4.287 1.00 0.00 H new ATOM 0 HG3 PRO A 6 3.830 13.343 3.643 1.00 0.00 H new ATOM 0 HD2 PRO A 6 1.653 15.108 4.492 1.00 0.00 H new ATOM 0 HD3 PRO A 6 3.274 15.559 4.002 1.00 0.00 H new ATOM 75 N ILE A 7 -0.282 13.383 0.363 1.00 0.00 N ATOM 76 CA ILE A 7 -1.730 13.138 0.200 1.00 0.00 C ATOM 77 C ILE A 7 -1.959 11.673 -0.129 1.00 0.00 C ATOM 78 O ILE A 7 -1.457 11.145 -1.102 1.00 0.00 O ATOM 79 CB ILE A 7 -2.271 14.049 -0.891 1.00 0.00 C ATOM 80 CG1 ILE A 7 -2.441 15.439 -0.280 1.00 0.00 C ATOM 81 CG2 ILE A 7 -3.619 13.519 -1.366 1.00 0.00 C ATOM 82 CD1 ILE A 7 -2.835 16.462 -1.339 1.00 0.00 C ATOM 0 H ILE A 7 0.315 12.970 -0.353 1.00 0.00 H new ATOM 0 HA ILE A 7 -2.262 13.362 1.125 1.00 0.00 H new ATOM 0 HB ILE A 7 -1.594 14.088 -1.744 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -3.203 15.406 0.499 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -1.510 15.746 0.197 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -4.010 14.169 -2.148 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -3.495 12.511 -1.761 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -4.317 13.498 -0.529 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -2.949 17.441 -0.874 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -2.060 16.511 -2.104 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -3.779 16.166 -1.797 1.00 0.00 H new ATOM 94 N CYS A 8 -2.694 11.011 0.710 1.00 0.00 N ATOM 95 CA CYS A 8 -2.952 9.569 0.508 1.00 0.00 C ATOM 96 C CYS A 8 -3.659 9.345 -0.820 1.00 0.00 C ATOM 97 O CYS A 8 -4.743 9.839 -1.058 1.00 0.00 O ATOM 98 CB CYS A 8 -3.804 9.037 1.658 1.00 0.00 C ATOM 99 SG CYS A 8 -4.359 7.358 1.282 1.00 0.00 S ATOM 0 H CYS A 8 -3.132 11.414 1.538 1.00 0.00 H new ATOM 0 HA CYS A 8 -2.003 9.033 0.489 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -3.227 9.041 2.583 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -4.664 9.687 1.817 1.00 0.00 H new ATOM 0 HG CYS A 8 -3.521 6.797 0.461 1.00 0.00 H new ATOM 104 N GLY A 9 -3.042 8.599 -1.685 1.00 0.00 N ATOM 105 CA GLY A 9 -3.655 8.327 -3.009 1.00 0.00 C ATOM 106 C GLY A 9 -4.897 7.458 -2.824 1.00 0.00 C ATOM 107 O GLY A 9 -5.568 7.102 -3.773 1.00 0.00 O ATOM 0 H GLY A 9 -2.133 8.163 -1.531 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -3.923 9.264 -3.497 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -2.938 7.823 -3.657 1.00 0.00 H new ATOM 111 N ALA A 10 -5.209 7.112 -1.605 1.00 0.00 N ATOM 112 CA ALA A 10 -6.407 6.263 -1.355 1.00 0.00 C ATOM 113 C ALA A 10 -7.645 7.151 -1.251 1.00 0.00 C ATOM 114 O ALA A 10 -8.711 6.805 -1.722 1.00 0.00 O ATOM 115 CB ALA A 10 -6.217 5.486 -0.050 1.00 0.00 C ATOM 0 H ALA A 10 -4.686 7.381 -0.772 1.00 0.00 H new ATOM 0 HA ALA A 10 -6.536 5.559 -2.178 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -7.093 4.864 0.134 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -5.333 4.853 -0.129 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -6.089 6.187 0.775 1.00 0.00 H new ATOM 121 N CYS A 11 -7.508 8.295 -0.641 1.00 0.00 N ATOM 122 CA CYS A 11 -8.667 9.220 -0.501 1.00 0.00 C ATOM 123 C CYS A 11 -8.255 10.607 -0.995 1.00 0.00 C ATOM 124 O CYS A 11 -9.000 11.560 -0.890 1.00 0.00 O ATOM 125 CB CYS A 11 -9.080 9.298 0.971 1.00 0.00 C ATOM 126 SG CYS A 11 -7.606 9.179 2.017 1.00 0.00 S ATOM 0 H CYS A 11 -6.637 8.631 -0.231 1.00 0.00 H new ATOM 0 HA CYS A 11 -9.508 8.855 -1.090 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -9.602 10.235 1.164 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -9.774 8.492 1.209 1.00 0.00 H new ATOM 0 HG CYS A 11 -7.611 8.041 2.645 1.00 0.00 H new ATOM 131 N ARG A 12 -7.067 10.729 -1.526 1.00 0.00 N ATOM 132 CA ARG A 12 -6.606 12.052 -2.015 1.00 0.00 C ATOM 133 C ARG A 12 -6.744 13.061 -0.879 1.00 0.00 C ATOM 134 O ARG A 12 -7.162 14.184 -1.077 1.00 0.00 O ATOM 135 CB ARG A 12 -7.462 12.495 -3.207 1.00 0.00 C ATOM 136 CG ARG A 12 -7.418 11.426 -4.308 1.00 0.00 C ATOM 137 CD ARG A 12 -6.154 11.600 -5.153 1.00 0.00 C ATOM 138 NE ARG A 12 -6.131 12.968 -5.742 1.00 0.00 N ATOM 139 CZ ARG A 12 -5.025 13.445 -6.246 1.00 0.00 C ATOM 140 NH1 ARG A 12 -3.939 12.723 -6.233 1.00 0.00 N ATOM 141 NH2 ARG A 12 -5.007 14.643 -6.762 1.00 0.00 N ATOM 0 H ARG A 12 -6.399 9.967 -1.640 1.00 0.00 H new ATOM 0 HA ARG A 12 -5.566 11.988 -2.336 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -8.491 12.657 -2.886 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -7.096 13.445 -3.596 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -7.434 10.431 -3.862 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -8.302 11.506 -4.940 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -5.268 11.443 -4.537 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -6.128 10.852 -5.945 1.00 0.00 H new ATOM 0 HE ARG A 12 -6.980 13.533 -5.752 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -3.954 11.786 -5.829 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -3.075 13.095 -6.627 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -5.857 15.207 -6.772 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -4.143 15.016 -7.156 1.00 0.00 H new ATOM 155 N ARG A 13 -6.392 12.659 0.314 1.00 0.00 N ATOM 156 CA ARG A 13 -6.492 13.578 1.482 1.00 0.00 C ATOM 157 C ARG A 13 -5.078 13.841 2.016 1.00 0.00 C ATOM 158 O ARG A 13 -4.258 12.947 2.021 1.00 0.00 O ATOM 159 CB ARG A 13 -7.339 12.918 2.576 1.00 0.00 C ATOM 160 CG ARG A 13 -8.822 13.187 2.316 1.00 0.00 C ATOM 161 CD ARG A 13 -9.649 12.675 3.497 1.00 0.00 C ATOM 162 NE ARG A 13 -11.080 12.573 3.095 1.00 0.00 N ATOM 163 CZ ARG A 13 -11.915 11.887 3.826 1.00 0.00 C ATOM 164 NH1 ARG A 13 -11.497 11.293 4.910 1.00 0.00 N ATOM 165 NH2 ARG A 13 -13.169 11.797 3.474 1.00 0.00 N ATOM 0 H ARG A 13 -6.037 11.727 0.529 1.00 0.00 H new ATOM 0 HA ARG A 13 -6.959 14.517 1.185 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -7.153 11.844 2.595 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -7.055 13.308 3.553 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -8.990 14.255 2.177 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -9.136 12.693 1.397 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -9.280 11.701 3.818 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -9.546 13.350 4.346 1.00 0.00 H new ATOM 0 HE ARG A 13 -11.407 13.039 2.249 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -10.518 11.365 5.186 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -12.150 10.757 5.482 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -13.496 12.263 2.628 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -13.822 11.261 4.045 1.00 0.00 H new ATOM 179 N PRO A 14 -4.823 15.054 2.447 1.00 0.00 N ATOM 180 CA PRO A 14 -3.499 15.422 2.973 1.00 0.00 C ATOM 181 C PRO A 14 -3.101 14.503 4.127 1.00 0.00 C ATOM 182 O PRO A 14 -3.692 14.529 5.189 1.00 0.00 O ATOM 183 CB PRO A 14 -3.651 16.879 3.435 1.00 0.00 C ATOM 184 CG PRO A 14 -5.074 17.347 3.069 1.00 0.00 C ATOM 185 CD PRO A 14 -5.817 16.147 2.454 1.00 0.00 C ATOM 0 HA PRO A 14 -2.711 15.318 2.227 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -3.488 16.957 4.510 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -2.906 17.512 2.953 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -5.597 17.708 3.954 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -5.034 18.176 2.362 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -6.695 15.880 3.043 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -6.166 16.372 1.446 1.00 0.00 H new ATOM 193 N ILE A 15 -2.091 13.695 3.930 1.00 0.00 N ATOM 194 CA ILE A 15 -1.651 12.785 5.027 1.00 0.00 C ATOM 195 C ILE A 15 -1.000 13.635 6.121 1.00 0.00 C ATOM 196 O ILE A 15 -0.586 14.751 5.875 1.00 0.00 O ATOM 197 CB ILE A 15 -0.665 11.742 4.481 1.00 0.00 C ATOM 198 CG1 ILE A 15 -1.383 10.855 3.457 1.00 0.00 C ATOM 199 CG2 ILE A 15 -0.154 10.865 5.629 1.00 0.00 C ATOM 200 CD1 ILE A 15 -0.382 10.362 2.406 1.00 0.00 C ATOM 0 H ILE A 15 -1.556 13.627 3.064 1.00 0.00 H new ATOM 0 HA ILE A 15 -2.504 12.248 5.442 1.00 0.00 H new ATOM 0 HB ILE A 15 0.175 12.252 4.009 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -1.846 10.005 3.959 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -2.184 11.415 2.975 1.00 0.00 H new ATOM 0 HG21 ILE A 15 0.545 10.126 5.239 1.00 0.00 H new ATOM 0 HG22 ILE A 15 0.351 11.489 6.366 1.00 0.00 H new ATOM 0 HG23 ILE A 15 -0.995 10.356 6.100 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -0.897 9.732 1.681 1.00 0.00 H new ATOM 0 HD12 ILE A 15 0.060 11.217 1.895 1.00 0.00 H new ATOM 0 HD13 ILE A 15 0.404 9.785 2.894 1.00 0.00 H new ATOM 212 N GLU A 16 -0.922 13.146 7.331 1.00 0.00 N ATOM 213 CA GLU A 16 -0.315 13.983 8.412 1.00 0.00 C ATOM 214 C GLU A 16 0.155 13.110 9.578 1.00 0.00 C ATOM 215 O GLU A 16 -0.307 13.239 10.694 1.00 0.00 O ATOM 216 CB GLU A 16 -1.356 14.988 8.916 1.00 0.00 C ATOM 217 CG GLU A 16 -2.724 14.309 8.994 1.00 0.00 C ATOM 218 CD GLU A 16 -3.672 15.162 9.841 1.00 0.00 C ATOM 219 OE1 GLU A 16 -4.281 16.062 9.287 1.00 0.00 O ATOM 220 OE2 GLU A 16 -3.770 14.901 11.029 1.00 0.00 O ATOM 0 H GLU A 16 -1.245 12.221 7.616 1.00 0.00 H new ATOM 0 HA GLU A 16 0.548 14.509 8.004 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -1.068 15.364 9.898 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -1.402 15.847 8.246 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -3.134 14.177 7.993 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -2.624 13.315 9.431 1.00 0.00 H new ATOM 227 N GLY A 17 1.082 12.237 9.324 1.00 0.00 N ATOM 228 CA GLY A 17 1.612 11.356 10.402 1.00 0.00 C ATOM 229 C GLY A 17 2.666 10.454 9.784 1.00 0.00 C ATOM 230 O GLY A 17 3.780 10.863 9.524 1.00 0.00 O ATOM 0 H GLY A 17 1.502 12.092 8.406 1.00 0.00 H new ATOM 0 HA2 GLY A 17 2.043 11.952 11.206 1.00 0.00 H new ATOM 0 HA3 GLY A 17 0.810 10.762 10.840 1.00 0.00 H new ATOM 234 N ARG A 18 2.303 9.242 9.506 1.00 0.00 N ATOM 235 CA ARG A 18 3.252 8.303 8.853 1.00 0.00 C ATOM 236 C ARG A 18 2.773 8.127 7.414 1.00 0.00 C ATOM 237 O ARG A 18 1.594 7.973 7.164 1.00 0.00 O ATOM 238 CB ARG A 18 3.246 6.961 9.588 1.00 0.00 C ATOM 239 CG ARG A 18 4.185 7.033 10.797 1.00 0.00 C ATOM 240 CD ARG A 18 4.259 5.659 11.473 1.00 0.00 C ATOM 241 NE ARG A 18 5.613 5.472 12.063 1.00 0.00 N ATOM 242 CZ ARG A 18 5.818 4.529 12.941 1.00 0.00 C ATOM 243 NH1 ARG A 18 4.834 3.752 13.307 1.00 0.00 N ATOM 244 NH2 ARG A 18 7.005 4.362 13.456 1.00 0.00 N ATOM 0 H ARG A 18 1.381 8.854 9.704 1.00 0.00 H new ATOM 0 HA ARG A 18 4.272 8.687 8.877 1.00 0.00 H new ATOM 0 HB2 ARG A 18 2.235 6.718 9.914 1.00 0.00 H new ATOM 0 HB3 ARG A 18 3.564 6.165 8.915 1.00 0.00 H new ATOM 0 HG2 ARG A 18 5.179 7.347 10.480 1.00 0.00 H new ATOM 0 HG3 ARG A 18 3.826 7.779 11.506 1.00 0.00 H new ATOM 0 HD2 ARG A 18 3.498 5.582 12.249 1.00 0.00 H new ATOM 0 HD3 ARG A 18 4.055 4.872 10.747 1.00 0.00 H new ATOM 0 HE ARG A 18 6.381 6.081 11.781 1.00 0.00 H new ATOM 0 HH11 ARG A 18 3.905 3.882 12.906 1.00 0.00 H new ATOM 0 HH12 ARG A 18 4.994 3.015 13.993 1.00 0.00 H new ATOM 0 HH21 ARG A 18 7.774 4.969 13.172 1.00 0.00 H new ATOM 0 HH22 ARG A 18 7.164 3.624 14.142 1.00 0.00 H new ATOM 258 N VAL A 19 3.660 8.189 6.462 1.00 0.00 N ATOM 259 CA VAL A 19 3.226 8.068 5.039 1.00 0.00 C ATOM 260 C VAL A 19 3.812 6.814 4.401 1.00 0.00 C ATOM 261 O VAL A 19 4.823 6.295 4.828 1.00 0.00 O ATOM 262 CB VAL A 19 3.717 9.294 4.260 1.00 0.00 C ATOM 263 CG1 VAL A 19 3.208 9.234 2.813 1.00 0.00 C ATOM 264 CG2 VAL A 19 3.190 10.571 4.924 1.00 0.00 C ATOM 0 H VAL A 19 4.662 8.317 6.604 1.00 0.00 H new ATOM 0 HA VAL A 19 2.138 8.005 5.010 1.00 0.00 H new ATOM 0 HB VAL A 19 4.807 9.300 4.261 1.00 0.00 H new ATOM 0 HG11 VAL A 19 3.561 10.108 2.267 1.00 0.00 H new ATOM 0 HG12 VAL A 19 3.583 8.330 2.333 1.00 0.00 H new ATOM 0 HG13 VAL A 19 2.118 9.221 2.811 1.00 0.00 H new ATOM 0 HG21 VAL A 19 3.540 11.441 4.369 1.00 0.00 H new ATOM 0 HG22 VAL A 19 2.100 10.557 4.926 1.00 0.00 H new ATOM 0 HG23 VAL A 19 3.554 10.625 5.950 1.00 0.00 H new ATOM 274 N VAL A 20 3.191 6.350 3.350 1.00 0.00 N ATOM 275 CA VAL A 20 3.704 5.155 2.632 1.00 0.00 C ATOM 276 C VAL A 20 3.936 5.564 1.186 1.00 0.00 C ATOM 277 O VAL A 20 3.021 5.946 0.491 1.00 0.00 O ATOM 278 CB VAL A 20 2.684 4.012 2.699 1.00 0.00 C ATOM 279 CG1 VAL A 20 2.920 3.043 1.534 1.00 0.00 C ATOM 280 CG2 VAL A 20 2.856 3.257 4.021 1.00 0.00 C ATOM 0 H VAL A 20 2.341 6.755 2.957 1.00 0.00 H new ATOM 0 HA VAL A 20 4.628 4.802 3.089 1.00 0.00 H new ATOM 0 HB VAL A 20 1.676 4.422 2.635 1.00 0.00 H new ATOM 0 HG11 VAL A 20 2.194 2.231 1.583 1.00 0.00 H new ATOM 0 HG12 VAL A 20 2.806 3.575 0.589 1.00 0.00 H new ATOM 0 HG13 VAL A 20 3.928 2.633 1.600 1.00 0.00 H new ATOM 0 HG21 VAL A 20 2.132 2.443 4.072 1.00 0.00 H new ATOM 0 HG22 VAL A 20 3.865 2.849 4.078 1.00 0.00 H new ATOM 0 HG23 VAL A 20 2.693 3.941 4.854 1.00 0.00 H new ATOM 290 N ASN A 21 5.151 5.511 0.729 1.00 0.00 N ATOM 291 CA ASN A 21 5.421 5.922 -0.672 1.00 0.00 C ATOM 292 C ASN A 21 5.290 4.712 -1.591 1.00 0.00 C ATOM 293 O ASN A 21 6.137 3.842 -1.621 1.00 0.00 O ATOM 294 CB ASN A 21 6.830 6.497 -0.768 1.00 0.00 C ATOM 295 CG ASN A 21 6.913 7.786 0.053 1.00 0.00 C ATOM 296 OD1 ASN A 21 6.374 7.826 1.240 1.00 0.00 O flip ATOM 297 ND2 ASN A 21 7.475 8.768 -0.393 1.00 0.00 N flip ATOM 0 H ASN A 21 5.965 5.203 1.261 1.00 0.00 H new ATOM 0 HA ASN A 21 4.701 6.682 -0.977 1.00 0.00 H new ATOM 0 HB2 ASN A 21 7.556 5.772 -0.400 1.00 0.00 H new ATOM 0 HB3 ASN A 21 7.081 6.700 -1.809 1.00 0.00 H new ATOM 0 HD21 ASN A 21 7.897 8.737 -1.321 1.00 0.00 H new ATOM 0 HD22 ASN A 21 7.525 9.623 0.161 1.00 0.00 H new ATOM 304 N ALA A 22 4.226 4.655 -2.340 1.00 0.00 N ATOM 305 CA ALA A 22 4.017 3.509 -3.266 1.00 0.00 C ATOM 306 C ALA A 22 3.340 4.018 -4.535 1.00 0.00 C ATOM 307 O ALA A 22 2.743 5.076 -4.543 1.00 0.00 O ATOM 308 CB ALA A 22 3.119 2.472 -2.592 1.00 0.00 C ATOM 0 H ALA A 22 3.487 5.358 -2.351 1.00 0.00 H new ATOM 0 HA ALA A 22 4.975 3.052 -3.515 1.00 0.00 H new ATOM 0 HB1 ALA A 22 2.964 1.631 -3.268 1.00 0.00 H new ATOM 0 HB2 ALA A 22 3.594 2.119 -1.677 1.00 0.00 H new ATOM 0 HB3 ALA A 22 2.158 2.925 -2.350 1.00 0.00 H new ATOM 314 N MET A 23 3.430 3.286 -5.609 1.00 0.00 N ATOM 315 CA MET A 23 2.791 3.750 -6.868 1.00 0.00 C ATOM 316 C MET A 23 3.375 5.106 -7.220 1.00 0.00 C ATOM 317 O MET A 23 2.815 5.869 -7.983 1.00 0.00 O ATOM 318 CB MET A 23 1.281 3.896 -6.664 1.00 0.00 C ATOM 319 CG MET A 23 0.725 2.686 -5.904 1.00 0.00 C ATOM 320 SD MET A 23 0.522 1.302 -7.052 1.00 0.00 S ATOM 321 CE MET A 23 1.101 -0.018 -5.956 1.00 0.00 C ATOM 0 H MET A 23 3.916 2.391 -5.669 1.00 0.00 H new ATOM 0 HA MET A 23 2.974 3.029 -7.665 1.00 0.00 H new ATOM 0 HB2 MET A 23 1.069 4.810 -6.110 1.00 0.00 H new ATOM 0 HB3 MET A 23 0.784 3.986 -7.630 1.00 0.00 H new ATOM 0 HG2 MET A 23 1.401 2.407 -5.096 1.00 0.00 H new ATOM 0 HG3 MET A 23 -0.232 2.937 -5.446 1.00 0.00 H new ATOM 0 HE1 MET A 23 1.460 -0.856 -6.554 1.00 0.00 H new ATOM 0 HE2 MET A 23 1.913 0.357 -5.332 1.00 0.00 H new ATOM 0 HE3 MET A 23 0.280 -0.351 -5.321 1.00 0.00 H new ATOM 331 N GLY A 24 4.492 5.412 -6.644 1.00 0.00 N ATOM 332 CA GLY A 24 5.130 6.729 -6.904 1.00 0.00 C ATOM 333 C GLY A 24 4.263 7.808 -6.263 1.00 0.00 C ATOM 334 O GLY A 24 4.254 8.951 -6.676 1.00 0.00 O ATOM 0 H GLY A 24 4.998 4.805 -5.999 1.00 0.00 H new ATOM 0 HA2 GLY A 24 6.137 6.753 -6.488 1.00 0.00 H new ATOM 0 HA3 GLY A 24 5.223 6.902 -7.976 1.00 0.00 H new ATOM 338 N LYS A 25 3.520 7.431 -5.261 1.00 0.00 N ATOM 339 CA LYS A 25 2.616 8.393 -4.569 1.00 0.00 C ATOM 340 C LYS A 25 2.830 8.309 -3.057 1.00 0.00 C ATOM 341 O LYS A 25 3.875 7.920 -2.582 1.00 0.00 O ATOM 342 CB LYS A 25 1.163 8.019 -4.889 1.00 0.00 C ATOM 343 CG LYS A 25 0.909 8.126 -6.402 1.00 0.00 C ATOM 344 CD LYS A 25 -0.334 8.982 -6.660 1.00 0.00 C ATOM 345 CE LYS A 25 -0.729 8.879 -8.135 1.00 0.00 C ATOM 346 NZ LYS A 25 0.496 8.939 -8.982 1.00 0.00 N ATOM 0 H LYS A 25 3.500 6.483 -4.886 1.00 0.00 H new ATOM 0 HA LYS A 25 2.831 9.406 -4.908 1.00 0.00 H new ATOM 0 HB2 LYS A 25 0.958 7.004 -4.549 1.00 0.00 H new ATOM 0 HB3 LYS A 25 0.483 8.679 -4.351 1.00 0.00 H new ATOM 0 HG2 LYS A 25 1.775 8.568 -6.895 1.00 0.00 H new ATOM 0 HG3 LYS A 25 0.772 7.132 -6.828 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -1.157 8.647 -6.028 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -0.134 10.021 -6.398 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -1.264 7.946 -8.315 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -1.407 9.691 -8.399 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 0.237 9.224 -9.948 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 1.161 9.632 -8.583 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 0.947 8.002 -9.007 1.00 0.00 H new ATOM 360 N GLN A 26 1.826 8.669 -2.314 1.00 0.00 N ATOM 361 CA GLN A 26 1.893 8.624 -0.832 1.00 0.00 C ATOM 362 C GLN A 26 0.585 7.992 -0.359 1.00 0.00 C ATOM 363 O GLN A 26 -0.442 8.171 -0.983 1.00 0.00 O ATOM 364 CB GLN A 26 2.019 10.054 -0.306 1.00 0.00 C ATOM 365 CG GLN A 26 3.480 10.523 -0.463 1.00 0.00 C ATOM 366 CD GLN A 26 3.536 12.002 -0.865 1.00 0.00 C ATOM 367 OE1 GLN A 26 2.432 12.687 -0.972 1.00 0.00 O flip ATOM 368 NE2 GLN A 26 4.603 12.539 -1.086 1.00 0.00 N flip ATOM 0 H GLN A 26 0.936 9.002 -2.684 1.00 0.00 H new ATOM 0 HA GLN A 26 2.746 8.049 -0.473 1.00 0.00 H new ATOM 0 HB2 GLN A 26 1.350 10.717 -0.855 1.00 0.00 H new ATOM 0 HB3 GLN A 26 1.721 10.097 0.742 1.00 0.00 H new ATOM 0 HG2 GLN A 26 4.017 10.375 0.474 1.00 0.00 H new ATOM 0 HG3 GLN A 26 3.982 9.917 -1.217 1.00 0.00 H new ATOM 0 HE21 GLN A 26 5.469 12.006 -1.003 1.00 0.00 H new ATOM 0 HE22 GLN A 26 4.633 13.523 -1.354 1.00 0.00 H new ATOM 377 N TRP A 27 0.595 7.223 0.695 1.00 0.00 N ATOM 378 CA TRP A 27 -0.678 6.570 1.121 1.00 0.00 C ATOM 379 C TRP A 27 -0.788 6.539 2.643 1.00 0.00 C ATOM 380 O TRP A 27 0.168 6.247 3.334 1.00 0.00 O ATOM 381 CB TRP A 27 -0.677 5.139 0.582 1.00 0.00 C ATOM 382 CG TRP A 27 -0.488 5.173 -0.901 1.00 0.00 C ATOM 383 CD1 TRP A 27 0.701 5.284 -1.536 1.00 0.00 C ATOM 384 CD2 TRP A 27 -1.499 5.100 -1.939 1.00 0.00 C ATOM 385 NE1 TRP A 27 0.478 5.293 -2.903 1.00 0.00 N ATOM 386 CE2 TRP A 27 -0.865 5.181 -3.199 1.00 0.00 C ATOM 387 CE3 TRP A 27 -2.893 4.974 -1.904 1.00 0.00 C ATOM 388 CZ2 TRP A 27 -1.596 5.142 -4.386 1.00 0.00 C ATOM 389 CZ3 TRP A 27 -3.632 4.932 -3.091 1.00 0.00 C ATOM 390 CH2 TRP A 27 -2.986 5.017 -4.332 1.00 0.00 C ATOM 0 H TRP A 27 1.412 7.020 1.271 1.00 0.00 H new ATOM 0 HA TRP A 27 -1.526 7.133 0.731 1.00 0.00 H new ATOM 0 HB2 TRP A 27 0.121 4.562 1.049 1.00 0.00 H new ATOM 0 HB3 TRP A 27 -1.616 4.644 0.830 1.00 0.00 H new ATOM 0 HD1 TRP A 27 1.666 5.354 -1.056 1.00 0.00 H new ATOM 0 HE1 TRP A 27 1.215 5.373 -3.604 1.00 0.00 H new ATOM 0 HE3 TRP A 27 -3.402 4.909 -0.953 1.00 0.00 H new ATOM 0 HZ2 TRP A 27 -1.092 5.208 -5.339 1.00 0.00 H new ATOM 0 HZ3 TRP A 27 -4.707 4.833 -3.051 1.00 0.00 H new ATOM 0 HH2 TRP A 27 -3.562 4.986 -5.245 1.00 0.00 H new ATOM 401 N HIS A 28 -1.957 6.796 3.181 1.00 0.00 N ATOM 402 CA HIS A 28 -2.095 6.723 4.661 1.00 0.00 C ATOM 403 C HIS A 28 -1.623 5.329 5.067 1.00 0.00 C ATOM 404 O HIS A 28 -1.999 4.343 4.463 1.00 0.00 O ATOM 405 CB HIS A 28 -3.559 6.906 5.079 1.00 0.00 C ATOM 406 CG HIS A 28 -3.920 8.366 5.097 1.00 0.00 C ATOM 407 ND1 HIS A 28 -4.875 8.896 4.246 1.00 0.00 N ATOM 408 CD2 HIS A 28 -3.481 9.414 5.866 1.00 0.00 C ATOM 409 CE1 HIS A 28 -4.980 10.210 4.518 1.00 0.00 C ATOM 410 NE2 HIS A 28 -4.151 10.577 5.499 1.00 0.00 N ATOM 0 H HIS A 28 -2.802 7.048 2.668 1.00 0.00 H new ATOM 0 HA HIS A 28 -1.512 7.508 5.142 1.00 0.00 H new ATOM 0 HB2 HIS A 28 -4.211 6.372 4.387 1.00 0.00 H new ATOM 0 HB3 HIS A 28 -3.719 6.473 6.066 1.00 0.00 H new ATOM 0 HD1 HIS A 28 -5.404 8.383 3.540 1.00 0.00 H new ATOM 0 HD2 HIS A 28 -2.730 9.347 6.639 1.00 0.00 H new ATOM 0 HE1 HIS A 28 -5.651 10.884 4.007 1.00 0.00 H new ATOM 418 N VAL A 29 -0.799 5.225 6.058 1.00 0.00 N ATOM 419 CA VAL A 29 -0.305 3.888 6.463 1.00 0.00 C ATOM 420 C VAL A 29 -1.493 2.957 6.682 1.00 0.00 C ATOM 421 O VAL A 29 -1.369 1.750 6.636 1.00 0.00 O ATOM 422 CB VAL A 29 0.485 4.024 7.758 1.00 0.00 C ATOM 423 CG1 VAL A 29 0.843 2.633 8.277 1.00 0.00 C ATOM 424 CG2 VAL A 29 1.759 4.841 7.493 1.00 0.00 C ATOM 0 H VAL A 29 -0.444 6.007 6.608 1.00 0.00 H new ATOM 0 HA VAL A 29 0.337 3.476 5.684 1.00 0.00 H new ATOM 0 HB VAL A 29 -0.114 4.539 8.509 1.00 0.00 H new ATOM 0 HG11 VAL A 29 1.409 2.725 9.204 1.00 0.00 H new ATOM 0 HG12 VAL A 29 -0.070 2.068 8.464 1.00 0.00 H new ATOM 0 HG13 VAL A 29 1.446 2.112 7.534 1.00 0.00 H new ATOM 0 HG21 VAL A 29 2.327 4.940 8.418 1.00 0.00 H new ATOM 0 HG22 VAL A 29 2.369 4.333 6.746 1.00 0.00 H new ATOM 0 HG23 VAL A 29 1.487 5.831 7.127 1.00 0.00 H new ATOM 434 N GLU A 30 -2.640 3.514 6.938 1.00 0.00 N ATOM 435 CA GLU A 30 -3.839 2.670 7.182 1.00 0.00 C ATOM 436 C GLU A 30 -4.604 2.423 5.876 1.00 0.00 C ATOM 437 O GLU A 30 -5.348 1.469 5.761 1.00 0.00 O ATOM 438 CB GLU A 30 -4.769 3.373 8.178 1.00 0.00 C ATOM 439 CG GLU A 30 -3.944 4.183 9.178 1.00 0.00 C ATOM 440 CD GLU A 30 -2.979 3.255 9.918 1.00 0.00 C ATOM 441 OE1 GLU A 30 -3.449 2.446 10.700 1.00 0.00 O ATOM 442 OE2 GLU A 30 -1.786 3.369 9.690 1.00 0.00 O ATOM 0 H GLU A 30 -2.800 4.520 6.989 1.00 0.00 H new ATOM 0 HA GLU A 30 -3.509 1.713 7.587 1.00 0.00 H new ATOM 0 HB2 GLU A 30 -5.457 4.029 7.645 1.00 0.00 H new ATOM 0 HB3 GLU A 30 -5.375 2.636 8.705 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -3.388 4.963 8.658 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -4.603 4.681 9.889 1.00 0.00 H new ATOM 449 N HIS A 31 -4.456 3.280 4.899 1.00 0.00 N ATOM 450 CA HIS A 31 -5.209 3.086 3.622 1.00 0.00 C ATOM 451 C HIS A 31 -4.344 2.387 2.577 1.00 0.00 C ATOM 452 O HIS A 31 -4.826 2.005 1.529 1.00 0.00 O ATOM 453 CB HIS A 31 -5.674 4.444 3.090 1.00 0.00 C ATOM 454 CG HIS A 31 -6.449 5.152 4.170 1.00 0.00 C ATOM 455 ND1 HIS A 31 -6.643 6.530 4.187 1.00 0.00 N ATOM 456 CD2 HIS A 31 -7.098 4.671 5.282 1.00 0.00 C ATOM 457 CE1 HIS A 31 -7.384 6.816 5.275 1.00 0.00 C ATOM 458 NE2 HIS A 31 -7.687 5.722 5.974 1.00 0.00 N ATOM 0 H HIS A 31 -3.851 4.101 4.928 1.00 0.00 H new ATOM 0 HA HIS A 31 -6.075 2.455 3.823 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -4.816 5.044 2.787 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -6.297 4.309 2.206 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -7.143 3.632 5.574 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -7.696 7.813 5.549 1.00 0.00 H new ATOM 0 HE2 HIS A 31 -8.234 5.668 6.833 1.00 0.00 H new ATOM 466 N PHE A 32 -3.086 2.174 2.845 1.00 0.00 N ATOM 467 CA PHE A 32 -2.259 1.455 1.841 1.00 0.00 C ATOM 468 C PHE A 32 -2.524 -0.028 2.031 1.00 0.00 C ATOM 469 O PHE A 32 -2.066 -0.640 2.974 1.00 0.00 O ATOM 470 CB PHE A 32 -0.769 1.746 2.024 1.00 0.00 C ATOM 471 CG PHE A 32 -0.033 1.233 0.806 1.00 0.00 C ATOM 472 CD1 PHE A 32 -0.337 1.744 -0.464 1.00 0.00 C ATOM 473 CD2 PHE A 32 0.930 0.227 0.938 1.00 0.00 C ATOM 474 CE1 PHE A 32 0.323 1.252 -1.594 1.00 0.00 C ATOM 475 CE2 PHE A 32 1.588 -0.267 -0.194 1.00 0.00 C ATOM 476 CZ PHE A 32 1.285 0.245 -1.460 1.00 0.00 C ATOM 0 H PHE A 32 -2.604 2.460 3.697 1.00 0.00 H new ATOM 0 HA PHE A 32 -2.525 1.785 0.837 1.00 0.00 H new ATOM 0 HB2 PHE A 32 -0.603 2.816 2.145 1.00 0.00 H new ATOM 0 HB3 PHE A 32 -0.395 1.261 2.926 1.00 0.00 H new ATOM 0 HD1 PHE A 32 -1.082 2.519 -0.569 1.00 0.00 H new ATOM 0 HD2 PHE A 32 1.166 -0.169 1.915 1.00 0.00 H new ATOM 0 HE1 PHE A 32 0.090 1.649 -2.571 1.00 0.00 H new ATOM 0 HE2 PHE A 32 2.331 -1.044 -0.090 1.00 0.00 H new ATOM 0 HZ PHE A 32 1.793 -0.137 -2.333 1.00 0.00 H new ATOM 486 N VAL A 33 -3.309 -0.595 1.164 1.00 0.00 N ATOM 487 CA VAL A 33 -3.674 -2.026 1.306 1.00 0.00 C ATOM 488 C VAL A 33 -3.430 -2.788 0.013 1.00 0.00 C ATOM 489 O VAL A 33 -3.042 -2.241 -1.000 1.00 0.00 O ATOM 490 CB VAL A 33 -5.167 -2.111 1.619 1.00 0.00 C ATOM 491 CG1 VAL A 33 -5.498 -1.324 2.895 1.00 0.00 C ATOM 492 CG2 VAL A 33 -5.951 -1.524 0.439 1.00 0.00 C ATOM 0 H VAL A 33 -3.717 -0.124 0.356 1.00 0.00 H new ATOM 0 HA VAL A 33 -3.064 -2.462 2.098 1.00 0.00 H new ATOM 0 HB VAL A 33 -5.442 -3.154 1.776 1.00 0.00 H new ATOM 0 HG11 VAL A 33 -6.566 -1.397 3.101 1.00 0.00 H new ATOM 0 HG12 VAL A 33 -4.938 -1.738 3.733 1.00 0.00 H new ATOM 0 HG13 VAL A 33 -5.226 -0.278 2.758 1.00 0.00 H new ATOM 0 HG21 VAL A 33 -7.019 -1.578 0.649 1.00 0.00 H new ATOM 0 HG22 VAL A 33 -5.662 -0.483 0.292 1.00 0.00 H new ATOM 0 HG23 VAL A 33 -5.729 -2.093 -0.464 1.00 0.00 H new ATOM 502 N CYS A 34 -3.694 -4.058 0.058 1.00 0.00 N ATOM 503 CA CYS A 34 -3.535 -4.919 -1.138 1.00 0.00 C ATOM 504 C CYS A 34 -4.540 -4.502 -2.210 1.00 0.00 C ATOM 505 O CYS A 34 -5.628 -4.047 -1.917 1.00 0.00 O ATOM 506 CB CYS A 34 -3.792 -6.362 -0.717 1.00 0.00 C ATOM 507 SG CYS A 34 -4.257 -7.374 -2.146 1.00 0.00 S ATOM 0 H CYS A 34 -4.021 -4.546 0.892 1.00 0.00 H new ATOM 0 HA CYS A 34 -2.530 -4.820 -1.548 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -2.898 -6.774 -0.249 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -4.585 -6.392 0.030 1.00 0.00 H new ATOM 0 HG CYS A 34 -4.289 -8.626 -1.799 1.00 0.00 H new ATOM 512 N ALA A 35 -4.179 -4.655 -3.451 1.00 0.00 N ATOM 513 CA ALA A 35 -5.098 -4.272 -4.554 1.00 0.00 C ATOM 514 C ALA A 35 -5.936 -5.488 -4.956 1.00 0.00 C ATOM 515 O ALA A 35 -6.359 -5.620 -6.088 1.00 0.00 O ATOM 516 CB ALA A 35 -4.261 -3.805 -5.742 1.00 0.00 C ATOM 0 H ALA A 35 -3.280 -5.032 -3.750 1.00 0.00 H new ATOM 0 HA ALA A 35 -5.763 -3.470 -4.233 1.00 0.00 H new ATOM 0 HB1 ALA A 35 -4.920 -3.520 -6.562 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -3.657 -2.947 -5.447 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -3.607 -4.614 -6.067 1.00 0.00 H new ATOM 522 N LYS A 36 -6.167 -6.380 -4.032 1.00 0.00 N ATOM 523 CA LYS A 36 -6.969 -7.605 -4.338 1.00 0.00 C ATOM 524 C LYS A 36 -7.998 -7.838 -3.232 1.00 0.00 C ATOM 525 O LYS A 36 -9.110 -8.257 -3.481 1.00 0.00 O ATOM 526 CB LYS A 36 -6.024 -8.817 -4.396 1.00 0.00 C ATOM 527 CG LYS A 36 -6.369 -9.708 -5.590 1.00 0.00 C ATOM 528 CD LYS A 36 -7.735 -10.351 -5.378 1.00 0.00 C ATOM 529 CE LYS A 36 -8.047 -11.289 -6.545 1.00 0.00 C ATOM 530 NZ LYS A 36 -9.431 -11.823 -6.398 1.00 0.00 N ATOM 0 H LYS A 36 -5.833 -6.315 -3.070 1.00 0.00 H new ATOM 0 HA LYS A 36 -7.480 -7.475 -5.292 1.00 0.00 H new ATOM 0 HB2 LYS A 36 -4.991 -8.477 -4.475 1.00 0.00 H new ATOM 0 HB3 LYS A 36 -6.101 -9.391 -3.472 1.00 0.00 H new ATOM 0 HG2 LYS A 36 -6.373 -9.118 -6.506 1.00 0.00 H new ATOM 0 HG3 LYS A 36 -5.609 -10.480 -5.711 1.00 0.00 H new ATOM 0 HD2 LYS A 36 -7.745 -10.906 -4.440 1.00 0.00 H new ATOM 0 HD3 LYS A 36 -8.503 -9.581 -5.302 1.00 0.00 H new ATOM 0 HE2 LYS A 36 -7.950 -10.755 -7.490 1.00 0.00 H new ATOM 0 HE3 LYS A 36 -7.330 -12.109 -6.568 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 -9.643 -12.461 -7.192 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 -9.508 -12.347 -5.503 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 -10.109 -11.034 -6.397 1.00 0.00 H new ATOM 544 N CYS A 37 -7.616 -7.602 -2.008 1.00 0.00 N ATOM 545 CA CYS A 37 -8.546 -7.841 -0.865 1.00 0.00 C ATOM 546 C CYS A 37 -8.668 -6.586 -0.001 1.00 0.00 C ATOM 547 O CYS A 37 -9.576 -6.464 0.796 1.00 0.00 O ATOM 548 CB CYS A 37 -7.980 -8.977 -0.021 1.00 0.00 C ATOM 549 SG CYS A 37 -6.428 -8.429 0.732 1.00 0.00 S ATOM 0 H CYS A 37 -6.694 -7.252 -1.747 1.00 0.00 H new ATOM 0 HA CYS A 37 -9.535 -8.096 -1.247 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -8.693 -9.264 0.752 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -7.809 -9.858 -0.640 1.00 0.00 H new ATOM 0 HG CYS A 37 -5.437 -9.095 0.218 1.00 0.00 H new ATOM 554 N GLU A 38 -7.767 -5.655 -0.147 1.00 0.00 N ATOM 555 CA GLU A 38 -7.829 -4.414 0.664 1.00 0.00 C ATOM 556 C GLU A 38 -7.411 -4.704 2.104 1.00 0.00 C ATOM 557 O GLU A 38 -8.046 -4.267 3.042 1.00 0.00 O ATOM 558 CB GLU A 38 -9.246 -3.825 0.640 1.00 0.00 C ATOM 559 CG GLU A 38 -9.849 -3.966 -0.765 1.00 0.00 C ATOM 560 CD GLU A 38 -10.824 -2.815 -1.026 1.00 0.00 C ATOM 561 OE1 GLU A 38 -11.707 -2.617 -0.209 1.00 0.00 O ATOM 562 OE2 GLU A 38 -10.670 -2.152 -2.039 1.00 0.00 O ATOM 0 H GLU A 38 -6.985 -5.704 -0.800 1.00 0.00 H new ATOM 0 HA GLU A 38 -7.141 -3.687 0.233 1.00 0.00 H new ATOM 0 HB2 GLU A 38 -9.875 -4.338 1.368 1.00 0.00 H new ATOM 0 HB3 GLU A 38 -9.217 -2.774 0.929 1.00 0.00 H new ATOM 0 HG2 GLU A 38 -9.057 -3.961 -1.513 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -10.366 -4.921 -0.855 1.00 0.00 H new ATOM 569 N LYS A 39 -6.325 -5.409 2.282 1.00 0.00 N ATOM 570 CA LYS A 39 -5.834 -5.696 3.660 1.00 0.00 C ATOM 571 C LYS A 39 -4.684 -4.719 3.952 1.00 0.00 C ATOM 572 O LYS A 39 -3.637 -4.817 3.343 1.00 0.00 O ATOM 573 CB LYS A 39 -5.324 -7.140 3.743 1.00 0.00 C ATOM 574 CG LYS A 39 -6.455 -8.068 4.215 1.00 0.00 C ATOM 575 CD LYS A 39 -5.870 -9.199 5.061 1.00 0.00 C ATOM 576 CE LYS A 39 -6.891 -10.332 5.183 1.00 0.00 C ATOM 577 NZ LYS A 39 -6.989 -11.054 3.884 1.00 0.00 N ATOM 0 H LYS A 39 -5.756 -5.799 1.530 1.00 0.00 H new ATOM 0 HA LYS A 39 -6.637 -5.575 4.387 1.00 0.00 H new ATOM 0 HB2 LYS A 39 -4.960 -7.463 2.768 1.00 0.00 H new ATOM 0 HB3 LYS A 39 -4.482 -7.198 4.433 1.00 0.00 H new ATOM 0 HG2 LYS A 39 -7.183 -7.504 4.798 1.00 0.00 H new ATOM 0 HG3 LYS A 39 -6.984 -8.479 3.356 1.00 0.00 H new ATOM 0 HD2 LYS A 39 -4.953 -9.571 4.605 1.00 0.00 H new ATOM 0 HD3 LYS A 39 -5.605 -8.827 6.051 1.00 0.00 H new ATOM 0 HE2 LYS A 39 -6.593 -11.021 5.973 1.00 0.00 H new ATOM 0 HE3 LYS A 39 -7.865 -9.930 5.462 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 -7.335 -12.021 4.049 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 -7.649 -10.552 3.257 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 -6.051 -11.094 3.438 1.00 0.00 H new ATOM 591 N PRO A 40 -4.914 -3.779 4.840 1.00 0.00 N ATOM 592 CA PRO A 40 -3.905 -2.758 5.165 1.00 0.00 C ATOM 593 C PRO A 40 -2.711 -3.357 5.894 1.00 0.00 C ATOM 594 O PRO A 40 -2.841 -4.148 6.805 1.00 0.00 O ATOM 595 CB PRO A 40 -4.626 -1.765 6.077 1.00 0.00 C ATOM 596 CG PRO A 40 -6.011 -2.358 6.411 1.00 0.00 C ATOM 597 CD PRO A 40 -6.179 -3.649 5.587 1.00 0.00 C ATOM 0 HA PRO A 40 -3.511 -2.295 4.261 1.00 0.00 H new ATOM 0 HB2 PRO A 40 -4.052 -1.596 6.988 1.00 0.00 H new ATOM 0 HB3 PRO A 40 -4.732 -0.799 5.583 1.00 0.00 H new ATOM 0 HG2 PRO A 40 -6.088 -2.572 7.477 1.00 0.00 H new ATOM 0 HG3 PRO A 40 -6.800 -1.646 6.171 1.00 0.00 H new ATOM 0 HD2 PRO A 40 -6.350 -4.511 6.231 1.00 0.00 H new ATOM 0 HD3 PRO A 40 -7.033 -3.581 4.913 1.00 0.00 H new ATOM 605 N PHE A 41 -1.547 -2.940 5.505 1.00 0.00 N ATOM 606 CA PHE A 41 -0.307 -3.429 6.174 1.00 0.00 C ATOM 607 C PHE A 41 0.106 -2.415 7.239 1.00 0.00 C ATOM 608 O PHE A 41 1.181 -1.849 7.189 1.00 0.00 O ATOM 609 CB PHE A 41 0.816 -3.581 5.151 1.00 0.00 C ATOM 610 CG PHE A 41 0.228 -3.910 3.805 1.00 0.00 C ATOM 611 CD1 PHE A 41 -0.329 -5.171 3.579 1.00 0.00 C ATOM 612 CD2 PHE A 41 0.255 -2.961 2.783 1.00 0.00 C ATOM 613 CE1 PHE A 41 -0.858 -5.483 2.322 1.00 0.00 C ATOM 614 CE2 PHE A 41 -0.277 -3.268 1.528 1.00 0.00 C ATOM 615 CZ PHE A 41 -0.831 -4.530 1.295 1.00 0.00 C ATOM 0 H PHE A 41 -1.394 -2.276 4.746 1.00 0.00 H new ATOM 0 HA PHE A 41 -0.497 -4.400 6.632 1.00 0.00 H new ATOM 0 HB2 PHE A 41 1.395 -2.659 5.091 1.00 0.00 H new ATOM 0 HB3 PHE A 41 1.502 -4.369 5.462 1.00 0.00 H new ATOM 0 HD1 PHE A 41 -0.351 -5.903 4.373 1.00 0.00 H new ATOM 0 HD2 PHE A 41 0.688 -1.988 2.962 1.00 0.00 H new ATOM 0 HE1 PHE A 41 -1.287 -6.458 2.143 1.00 0.00 H new ATOM 0 HE2 PHE A 41 -0.260 -2.531 0.739 1.00 0.00 H new ATOM 0 HZ PHE A 41 -1.238 -4.770 0.324 1.00 0.00 H new ATOM 625 N LEU A 42 -0.742 -2.176 8.194 1.00 0.00 N ATOM 626 CA LEU A 42 -0.411 -1.187 9.266 1.00 0.00 C ATOM 627 C LEU A 42 1.059 -1.336 9.661 1.00 0.00 C ATOM 628 O LEU A 42 1.827 -0.396 9.607 1.00 0.00 O ATOM 629 CB LEU A 42 -1.295 -1.455 10.488 1.00 0.00 C ATOM 630 CG LEU A 42 -2.623 -0.705 10.330 1.00 0.00 C ATOM 631 CD1 LEU A 42 -3.280 -1.129 9.029 1.00 0.00 C ATOM 632 CD2 LEU A 42 -3.556 -1.040 11.496 1.00 0.00 C ATOM 0 H LEU A 42 -1.655 -2.622 8.284 1.00 0.00 H new ATOM 0 HA LEU A 42 -0.587 -0.176 8.899 1.00 0.00 H new ATOM 0 HB2 LEU A 42 -1.479 -2.525 10.590 1.00 0.00 H new ATOM 0 HB3 LEU A 42 -0.787 -1.130 11.396 1.00 0.00 H new ATOM 0 HG LEU A 42 -2.431 0.368 10.322 1.00 0.00 H new ATOM 0 HD11 LEU A 42 -4.225 -0.600 8.909 1.00 0.00 H new ATOM 0 HD12 LEU A 42 -2.622 -0.889 8.194 1.00 0.00 H new ATOM 0 HD13 LEU A 42 -3.465 -2.203 9.048 1.00 0.00 H new ATOM 0 HD21 LEU A 42 -4.497 -0.503 11.375 1.00 0.00 H new ATOM 0 HD22 LEU A 42 -3.750 -2.113 11.510 1.00 0.00 H new ATOM 0 HD23 LEU A 42 -3.087 -0.744 12.434 1.00 0.00 H new ATOM 644 N GLY A 43 1.452 -2.515 10.051 1.00 0.00 N ATOM 645 CA GLY A 43 2.871 -2.747 10.448 1.00 0.00 C ATOM 646 C GLY A 43 3.411 -3.971 9.711 1.00 0.00 C ATOM 647 O GLY A 43 4.314 -4.640 10.175 1.00 0.00 O ATOM 0 H GLY A 43 0.848 -3.335 10.113 1.00 0.00 H new ATOM 0 HA2 GLY A 43 3.474 -1.871 10.211 1.00 0.00 H new ATOM 0 HA3 GLY A 43 2.939 -2.898 11.525 1.00 0.00 H new ATOM 651 N HIS A 44 2.858 -4.274 8.566 1.00 0.00 N ATOM 652 CA HIS A 44 3.327 -5.463 7.791 1.00 0.00 C ATOM 653 C HIS A 44 3.962 -5.007 6.474 1.00 0.00 C ATOM 654 O HIS A 44 3.725 -3.913 6.000 1.00 0.00 O ATOM 655 CB HIS A 44 2.134 -6.379 7.490 1.00 0.00 C ATOM 656 CG HIS A 44 1.864 -7.262 8.676 1.00 0.00 C ATOM 657 ND1 HIS A 44 1.526 -8.600 8.541 1.00 0.00 N ATOM 658 CD2 HIS A 44 1.879 -7.014 10.025 1.00 0.00 C ATOM 659 CE1 HIS A 44 1.352 -9.101 9.777 1.00 0.00 C ATOM 660 NE2 HIS A 44 1.555 -8.176 10.719 1.00 0.00 N ATOM 0 H HIS A 44 2.099 -3.748 8.132 1.00 0.00 H new ATOM 0 HA HIS A 44 4.067 -6.005 8.379 1.00 0.00 H new ATOM 0 HB2 HIS A 44 1.252 -5.781 7.261 1.00 0.00 H new ATOM 0 HB3 HIS A 44 2.343 -6.988 6.611 1.00 0.00 H new ATOM 0 HD2 HIS A 44 2.108 -6.061 10.480 1.00 0.00 H new ATOM 0 HE1 HIS A 44 1.081 -10.126 9.983 1.00 0.00 H new ATOM 0 HE2 HIS A 44 1.487 -8.296 11.730 1.00 0.00 H new ATOM 668 N ARG A 45 4.764 -5.848 5.879 1.00 0.00 N ATOM 669 CA ARG A 45 5.419 -5.484 4.589 1.00 0.00 C ATOM 670 C ARG A 45 4.391 -5.582 3.458 1.00 0.00 C ATOM 671 O ARG A 45 3.429 -6.318 3.550 1.00 0.00 O ATOM 672 CB ARG A 45 6.578 -6.458 4.324 1.00 0.00 C ATOM 673 CG ARG A 45 6.886 -6.525 2.823 1.00 0.00 C ATOM 674 CD ARG A 45 8.237 -7.211 2.607 1.00 0.00 C ATOM 675 NE ARG A 45 8.630 -7.091 1.174 1.00 0.00 N ATOM 676 CZ ARG A 45 9.861 -7.334 0.813 1.00 0.00 C ATOM 677 NH1 ARG A 45 10.745 -7.685 1.706 1.00 0.00 N ATOM 678 NH2 ARG A 45 10.205 -7.228 -0.441 1.00 0.00 N ATOM 0 H ARG A 45 4.995 -6.776 6.233 1.00 0.00 H new ATOM 0 HA ARG A 45 5.804 -4.466 4.639 1.00 0.00 H new ATOM 0 HB2 ARG A 45 7.465 -6.136 4.870 1.00 0.00 H new ATOM 0 HB3 ARG A 45 6.320 -7.450 4.694 1.00 0.00 H new ATOM 0 HG2 ARG A 45 6.100 -7.075 2.304 1.00 0.00 H new ATOM 0 HG3 ARG A 45 6.905 -5.521 2.400 1.00 0.00 H new ATOM 0 HD2 ARG A 45 8.995 -6.754 3.243 1.00 0.00 H new ATOM 0 HD3 ARG A 45 8.174 -8.261 2.891 1.00 0.00 H new ATOM 0 HE ARG A 45 7.938 -6.819 0.476 1.00 0.00 H new ATOM 0 HH11 ARG A 45 10.474 -7.770 2.686 1.00 0.00 H new ATOM 0 HH12 ARG A 45 11.707 -7.875 1.424 1.00 0.00 H new ATOM 0 HH21 ARG A 45 9.512 -6.955 -1.139 1.00 0.00 H new ATOM 0 HH22 ARG A 45 11.166 -7.418 -0.724 1.00 0.00 H new ATOM 692 N HIS A 46 4.590 -4.854 2.388 1.00 0.00 N ATOM 693 CA HIS A 46 3.625 -4.919 1.250 1.00 0.00 C ATOM 694 C HIS A 46 4.326 -5.430 0.002 1.00 0.00 C ATOM 695 O HIS A 46 5.532 -5.578 -0.043 1.00 0.00 O ATOM 696 CB HIS A 46 3.054 -3.538 0.948 1.00 0.00 C ATOM 697 CG HIS A 46 4.163 -2.523 0.940 1.00 0.00 C ATOM 698 ND1 HIS A 46 4.710 -2.012 2.106 1.00 0.00 N ATOM 699 CD2 HIS A 46 4.839 -1.917 -0.090 1.00 0.00 C ATOM 700 CE1 HIS A 46 5.669 -1.137 1.753 1.00 0.00 C ATOM 701 NE2 HIS A 46 5.790 -1.041 0.426 1.00 0.00 N ATOM 0 H HIS A 46 5.377 -4.219 2.254 1.00 0.00 H new ATOM 0 HA HIS A 46 2.818 -5.594 1.533 1.00 0.00 H new ATOM 0 HB2 HIS A 46 2.548 -3.546 -0.017 1.00 0.00 H new ATOM 0 HB3 HIS A 46 2.308 -3.270 1.696 1.00 0.00 H new ATOM 0 HD2 HIS A 46 4.660 -2.093 -1.140 1.00 0.00 H new ATOM 0 HE1 HIS A 46 6.269 -0.580 2.457 1.00 0.00 H new ATOM 0 HE2 HIS A 46 6.439 -0.453 -0.096 1.00 0.00 H new ATOM 709 N TYR A 47 3.561 -5.715 -1.008 1.00 0.00 N ATOM 710 CA TYR A 47 4.130 -6.237 -2.273 1.00 0.00 C ATOM 711 C TYR A 47 3.461 -5.508 -3.442 1.00 0.00 C ATOM 712 O TYR A 47 2.272 -5.262 -3.426 1.00 0.00 O ATOM 713 CB TYR A 47 3.852 -7.736 -2.313 1.00 0.00 C ATOM 714 CG TYR A 47 4.241 -8.316 -0.969 1.00 0.00 C ATOM 715 CD1 TYR A 47 3.473 -8.024 0.169 1.00 0.00 C ATOM 716 CD2 TYR A 47 5.387 -9.109 -0.848 1.00 0.00 C ATOM 717 CE1 TYR A 47 3.852 -8.524 1.418 1.00 0.00 C ATOM 718 CE2 TYR A 47 5.765 -9.601 0.407 1.00 0.00 C ATOM 719 CZ TYR A 47 5.002 -9.308 1.535 1.00 0.00 C ATOM 720 OH TYR A 47 5.388 -9.790 2.771 1.00 0.00 O ATOM 0 H TYR A 47 2.547 -5.606 -1.009 1.00 0.00 H new ATOM 0 HA TYR A 47 5.205 -6.071 -2.342 1.00 0.00 H new ATOM 0 HB2 TYR A 47 2.798 -7.924 -2.519 1.00 0.00 H new ATOM 0 HB3 TYR A 47 4.422 -8.209 -3.112 1.00 0.00 H new ATOM 0 HD1 TYR A 47 2.588 -7.412 0.079 1.00 0.00 H new ATOM 0 HD2 TYR A 47 5.979 -9.341 -1.721 1.00 0.00 H new ATOM 0 HE1 TYR A 47 3.256 -8.304 2.292 1.00 0.00 H new ATOM 0 HE2 TYR A 47 6.652 -10.210 0.501 1.00 0.00 H new ATOM 0 HH TYR A 47 4.906 -9.308 3.475 1.00 0.00 H new ATOM 730 N GLU A 48 4.221 -5.118 -4.434 1.00 0.00 N ATOM 731 CA GLU A 48 3.629 -4.354 -5.576 1.00 0.00 C ATOM 732 C GLU A 48 3.637 -5.179 -6.862 1.00 0.00 C ATOM 733 O GLU A 48 4.545 -5.942 -7.127 1.00 0.00 O ATOM 734 CB GLU A 48 4.446 -3.077 -5.798 1.00 0.00 C ATOM 735 CG GLU A 48 3.922 -1.967 -4.887 1.00 0.00 C ATOM 736 CD GLU A 48 4.724 -0.687 -5.126 1.00 0.00 C ATOM 737 OE1 GLU A 48 4.698 -0.193 -6.240 1.00 0.00 O ATOM 738 OE2 GLU A 48 5.351 -0.221 -4.188 1.00 0.00 O ATOM 0 H GLU A 48 5.223 -5.295 -4.503 1.00 0.00 H new ATOM 0 HA GLU A 48 2.595 -4.114 -5.329 1.00 0.00 H new ATOM 0 HB2 GLU A 48 5.499 -3.266 -5.589 1.00 0.00 H new ATOM 0 HB3 GLU A 48 4.379 -2.767 -6.841 1.00 0.00 H new ATOM 0 HG2 GLU A 48 2.865 -1.788 -5.085 1.00 0.00 H new ATOM 0 HG3 GLU A 48 4.004 -2.270 -3.843 1.00 0.00 H new ATOM 745 N ARG A 49 2.626 -5.004 -7.673 1.00 0.00 N ATOM 746 CA ARG A 49 2.556 -5.747 -8.964 1.00 0.00 C ATOM 747 C ARG A 49 1.916 -4.869 -10.043 1.00 0.00 C ATOM 748 O ARG A 49 0.935 -4.191 -9.811 1.00 0.00 O ATOM 749 CB ARG A 49 1.705 -7.002 -8.804 1.00 0.00 C ATOM 750 CG ARG A 49 1.351 -7.543 -10.191 1.00 0.00 C ATOM 751 CD ARG A 49 0.986 -9.015 -10.084 1.00 0.00 C ATOM 752 NE ARG A 49 2.223 -9.821 -9.839 1.00 0.00 N ATOM 753 CZ ARG A 49 3.246 -9.765 -10.651 1.00 0.00 C ATOM 754 NH1 ARG A 49 3.160 -9.115 -11.779 1.00 0.00 N ATOM 755 NH2 ARG A 49 4.346 -10.399 -10.351 1.00 0.00 N ATOM 0 H ARG A 49 1.843 -4.375 -7.495 1.00 0.00 H new ATOM 0 HA ARG A 49 3.571 -6.018 -9.255 1.00 0.00 H new ATOM 0 HB2 ARG A 49 2.248 -7.755 -8.233 1.00 0.00 H new ATOM 0 HB3 ARG A 49 0.797 -6.773 -8.246 1.00 0.00 H new ATOM 0 HG2 ARG A 49 0.517 -6.980 -10.610 1.00 0.00 H new ATOM 0 HG3 ARG A 49 2.195 -7.415 -10.869 1.00 0.00 H new ATOM 0 HD2 ARG A 49 0.274 -9.166 -9.272 1.00 0.00 H new ATOM 0 HD3 ARG A 49 0.499 -9.347 -11.001 1.00 0.00 H new ATOM 0 HE ARG A 49 2.269 -10.428 -9.020 1.00 0.00 H new ATOM 0 HH11 ARG A 49 2.290 -8.646 -12.032 1.00 0.00 H new ATOM 0 HH12 ARG A 49 3.962 -9.076 -12.407 1.00 0.00 H new ATOM 0 HH21 ARG A 49 4.405 -10.936 -9.486 1.00 0.00 H new ATOM 0 HH22 ARG A 49 5.147 -10.358 -10.982 1.00 0.00 H new ATOM 769 N LYS A 50 2.462 -4.897 -11.227 1.00 0.00 N ATOM 770 CA LYS A 50 1.902 -4.092 -12.343 1.00 0.00 C ATOM 771 C LYS A 50 1.586 -2.698 -11.841 1.00 0.00 C ATOM 772 O LYS A 50 0.795 -1.977 -12.415 1.00 0.00 O ATOM 773 CB LYS A 50 0.622 -4.749 -12.871 1.00 0.00 C ATOM 774 CG LYS A 50 0.965 -6.075 -13.560 1.00 0.00 C ATOM 775 CD LYS A 50 -0.202 -6.504 -14.452 1.00 0.00 C ATOM 776 CE LYS A 50 -1.431 -6.786 -13.586 1.00 0.00 C ATOM 777 NZ LYS A 50 -2.445 -7.528 -14.388 1.00 0.00 N ATOM 0 H LYS A 50 3.283 -5.451 -11.469 1.00 0.00 H new ATOM 0 HA LYS A 50 2.632 -4.037 -13.151 1.00 0.00 H new ATOM 0 HB2 LYS A 50 -0.073 -4.924 -12.050 1.00 0.00 H new ATOM 0 HB3 LYS A 50 0.123 -4.082 -13.574 1.00 0.00 H new ATOM 0 HG2 LYS A 50 1.871 -5.963 -14.156 1.00 0.00 H new ATOM 0 HG3 LYS A 50 1.168 -6.843 -12.814 1.00 0.00 H new ATOM 0 HD2 LYS A 50 -0.427 -5.721 -15.176 1.00 0.00 H new ATOM 0 HD3 LYS A 50 0.068 -7.395 -15.019 1.00 0.00 H new ATOM 0 HE2 LYS A 50 -1.146 -7.370 -12.711 1.00 0.00 H new ATOM 0 HE3 LYS A 50 -1.854 -5.850 -13.221 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 -3.281 -7.720 -13.799 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 -2.725 -6.955 -15.210 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 -2.038 -8.428 -14.715 1.00 0.00 H new ATOM 791 N GLY A 51 2.200 -2.315 -10.766 1.00 0.00 N ATOM 792 CA GLY A 51 1.938 -0.965 -10.219 1.00 0.00 C ATOM 793 C GLY A 51 0.735 -1.024 -9.286 1.00 0.00 C ATOM 794 O GLY A 51 -0.009 -0.075 -9.149 1.00 0.00 O ATOM 0 H GLY A 51 2.871 -2.877 -10.243 1.00 0.00 H new ATOM 0 HA2 GLY A 51 2.813 -0.602 -9.680 1.00 0.00 H new ATOM 0 HA3 GLY A 51 1.749 -0.262 -11.030 1.00 0.00 H new ATOM 798 N LEU A 52 0.543 -2.140 -8.647 1.00 0.00 N ATOM 799 CA LEU A 52 -0.604 -2.287 -7.708 1.00 0.00 C ATOM 800 C LEU A 52 -0.133 -3.042 -6.469 1.00 0.00 C ATOM 801 O LEU A 52 0.686 -3.935 -6.547 1.00 0.00 O ATOM 802 CB LEU A 52 -1.735 -3.064 -8.382 1.00 0.00 C ATOM 803 CG LEU A 52 -2.562 -2.133 -9.269 1.00 0.00 C ATOM 804 CD1 LEU A 52 -3.665 -2.951 -9.945 1.00 0.00 C ATOM 805 CD2 LEU A 52 -3.188 -1.018 -8.417 1.00 0.00 C ATOM 0 H LEU A 52 1.136 -2.965 -8.734 1.00 0.00 H new ATOM 0 HA LEU A 52 -0.973 -1.301 -7.426 1.00 0.00 H new ATOM 0 HB2 LEU A 52 -1.322 -3.876 -8.981 1.00 0.00 H new ATOM 0 HB3 LEU A 52 -2.374 -3.519 -7.625 1.00 0.00 H new ATOM 0 HG LEU A 52 -1.922 -1.678 -10.025 1.00 0.00 H new ATOM 0 HD11 LEU A 52 -4.263 -2.299 -10.581 1.00 0.00 H new ATOM 0 HD12 LEU A 52 -3.215 -3.737 -10.552 1.00 0.00 H new ATOM 0 HD13 LEU A 52 -4.303 -3.400 -9.184 1.00 0.00 H new ATOM 0 HD21 LEU A 52 -3.776 -0.359 -9.056 1.00 0.00 H new ATOM 0 HD22 LEU A 52 -3.834 -1.459 -7.658 1.00 0.00 H new ATOM 0 HD23 LEU A 52 -2.398 -0.444 -7.932 1.00 0.00 H new ATOM 817 N ALA A 53 -0.628 -2.674 -5.324 1.00 0.00 N ATOM 818 CA ALA A 53 -0.187 -3.351 -4.074 1.00 0.00 C ATOM 819 C ALA A 53 -0.865 -4.706 -3.911 1.00 0.00 C ATOM 820 O ALA A 53 -1.969 -4.928 -4.364 1.00 0.00 O ATOM 821 CB ALA A 53 -0.549 -2.486 -2.870 1.00 0.00 C ATOM 0 H ALA A 53 -1.319 -1.934 -5.198 1.00 0.00 H new ATOM 0 HA ALA A 53 0.891 -3.497 -4.136 1.00 0.00 H new ATOM 0 HB1 ALA A 53 -0.226 -2.982 -1.955 1.00 0.00 H new ATOM 0 HB2 ALA A 53 -0.052 -1.520 -2.954 1.00 0.00 H new ATOM 0 HB3 ALA A 53 -1.628 -2.337 -2.840 1.00 0.00 H new ATOM 827 N TYR A 54 -0.203 -5.609 -3.240 1.00 0.00 N ATOM 828 CA TYR A 54 -0.785 -6.950 -3.007 1.00 0.00 C ATOM 829 C TYR A 54 -0.185 -7.529 -1.736 1.00 0.00 C ATOM 830 O TYR A 54 1.002 -7.445 -1.519 1.00 0.00 O ATOM 831 CB TYR A 54 -0.446 -7.856 -4.183 1.00 0.00 C ATOM 832 CG TYR A 54 -1.332 -7.501 -5.336 1.00 0.00 C ATOM 833 CD1 TYR A 54 -2.646 -7.957 -5.367 1.00 0.00 C ATOM 834 CD2 TYR A 54 -0.836 -6.714 -6.367 1.00 0.00 C ATOM 835 CE1 TYR A 54 -3.474 -7.619 -6.445 1.00 0.00 C ATOM 836 CE2 TYR A 54 -1.653 -6.378 -7.439 1.00 0.00 C ATOM 837 CZ TYR A 54 -2.976 -6.827 -7.482 1.00 0.00 C ATOM 838 OH TYR A 54 -3.786 -6.492 -8.548 1.00 0.00 O ATOM 0 H TYR A 54 0.725 -5.468 -2.842 1.00 0.00 H new ATOM 0 HA TYR A 54 -1.868 -6.875 -2.907 1.00 0.00 H new ATOM 0 HB2 TYR A 54 0.601 -7.737 -4.461 1.00 0.00 H new ATOM 0 HB3 TYR A 54 -0.586 -8.901 -3.907 1.00 0.00 H new ATOM 0 HD1 TYR A 54 -3.026 -8.569 -4.563 1.00 0.00 H new ATOM 0 HD2 TYR A 54 0.185 -6.363 -6.335 1.00 0.00 H new ATOM 0 HE1 TYR A 54 -4.495 -7.970 -6.474 1.00 0.00 H new ATOM 0 HE2 TYR A 54 -1.265 -5.768 -8.241 1.00 0.00 H new ATOM 0 HH TYR A 54 -3.283 -5.936 -9.179 1.00 0.00 H new ATOM 848 N CYS A 55 -0.975 -8.117 -0.885 1.00 0.00 N ATOM 849 CA CYS A 55 -0.376 -8.683 0.349 1.00 0.00 C ATOM 850 C CYS A 55 0.716 -9.677 -0.063 1.00 0.00 C ATOM 851 O CYS A 55 0.854 -10.010 -1.223 1.00 0.00 O ATOM 852 CB CYS A 55 -1.427 -9.444 1.170 1.00 0.00 C ATOM 853 SG CYS A 55 -2.941 -8.473 1.317 1.00 0.00 S ATOM 0 H CYS A 55 -1.984 -8.228 -0.986 1.00 0.00 H new ATOM 0 HA CYS A 55 0.025 -7.869 0.953 1.00 0.00 H new ATOM 0 HB2 CYS A 55 -1.646 -10.400 0.694 1.00 0.00 H new ATOM 0 HB3 CYS A 55 -1.032 -9.665 2.162 1.00 0.00 H new ATOM 0 HG CYS A 55 -3.743 -9.045 2.166 1.00 0.00 H new ATOM 858 N GLU A 56 1.476 -10.170 0.872 1.00 0.00 N ATOM 859 CA GLU A 56 2.537 -11.162 0.527 1.00 0.00 C ATOM 860 C GLU A 56 1.908 -12.369 -0.177 1.00 0.00 C ATOM 861 O GLU A 56 2.522 -13.012 -1.005 1.00 0.00 O ATOM 862 CB GLU A 56 3.204 -11.665 1.813 1.00 0.00 C ATOM 863 CG GLU A 56 4.437 -12.504 1.463 1.00 0.00 C ATOM 864 CD GLU A 56 5.321 -12.654 2.703 1.00 0.00 C ATOM 865 OE1 GLU A 56 4.917 -12.187 3.755 1.00 0.00 O ATOM 866 OE2 GLU A 56 6.388 -13.233 2.579 1.00 0.00 O ATOM 0 H GLU A 56 1.411 -9.931 1.861 1.00 0.00 H new ATOM 0 HA GLU A 56 3.268 -10.681 -0.123 1.00 0.00 H new ATOM 0 HB2 GLU A 56 3.493 -10.820 2.438 1.00 0.00 H new ATOM 0 HB3 GLU A 56 2.498 -12.262 2.390 1.00 0.00 H new ATOM 0 HG2 GLU A 56 4.131 -13.485 1.100 1.00 0.00 H new ATOM 0 HG3 GLU A 56 4.998 -12.028 0.659 1.00 0.00 H new ATOM 873 N THR A 57 0.697 -12.700 0.179 1.00 0.00 N ATOM 874 CA THR A 57 0.029 -13.889 -0.425 1.00 0.00 C ATOM 875 C THR A 57 -0.693 -13.536 -1.721 1.00 0.00 C ATOM 876 O THR A 57 -0.560 -14.224 -2.710 1.00 0.00 O ATOM 877 CB THR A 57 -0.981 -14.461 0.573 1.00 0.00 C ATOM 878 OG1 THR A 57 -0.297 -14.887 1.743 1.00 0.00 O ATOM 879 CG2 THR A 57 -1.707 -15.651 -0.058 1.00 0.00 C ATOM 0 H THR A 57 0.138 -12.195 0.867 1.00 0.00 H new ATOM 0 HA THR A 57 0.799 -14.625 -0.658 1.00 0.00 H new ATOM 0 HB THR A 57 -1.709 -13.693 0.836 1.00 0.00 H new ATOM 0 HG1 THR A 57 -0.942 -15.252 2.384 1.00 0.00 H new ATOM 0 HG21 THR A 57 -2.426 -16.058 0.653 1.00 0.00 H new ATOM 0 HG22 THR A 57 -2.231 -15.323 -0.956 1.00 0.00 H new ATOM 0 HG23 THR A 57 -0.982 -16.421 -0.322 1.00 0.00 H new ATOM 887 N HIS A 58 -1.466 -12.492 -1.737 1.00 0.00 N ATOM 888 CA HIS A 58 -2.189 -12.154 -2.981 1.00 0.00 C ATOM 889 C HIS A 58 -1.175 -11.796 -4.047 1.00 0.00 C ATOM 890 O HIS A 58 -1.285 -12.204 -5.183 1.00 0.00 O ATOM 891 CB HIS A 58 -3.142 -10.990 -2.725 1.00 0.00 C ATOM 892 CG HIS A 58 -4.301 -11.482 -1.891 1.00 0.00 C ATOM 893 ND1 HIS A 58 -4.892 -10.721 -0.886 1.00 0.00 N ATOM 894 CD2 HIS A 58 -4.973 -12.681 -1.890 1.00 0.00 C ATOM 895 CE1 HIS A 58 -5.862 -11.472 -0.329 1.00 0.00 C ATOM 896 NE2 HIS A 58 -5.954 -12.671 -0.904 1.00 0.00 N ATOM 0 H HIS A 58 -1.626 -11.865 -0.949 1.00 0.00 H new ATOM 0 HA HIS A 58 -2.780 -13.006 -3.319 1.00 0.00 H new ATOM 0 HB2 HIS A 58 -2.622 -10.183 -2.209 1.00 0.00 H new ATOM 0 HB3 HIS A 58 -3.503 -10.583 -3.670 1.00 0.00 H new ATOM 0 HD2 HIS A 58 -4.770 -13.507 -2.555 1.00 0.00 H new ATOM 0 HE1 HIS A 58 -6.490 -11.142 0.486 1.00 0.00 H new ATOM 0 HE2 HIS A 58 -6.605 -13.421 -0.671 1.00 0.00 H new ATOM 904 N TYR A 59 -0.160 -11.075 -3.692 1.00 0.00 N ATOM 905 CA TYR A 59 0.868 -10.744 -4.687 1.00 0.00 C ATOM 906 C TYR A 59 1.355 -12.045 -5.269 1.00 0.00 C ATOM 907 O TYR A 59 1.306 -12.287 -6.459 1.00 0.00 O ATOM 908 CB TYR A 59 2.035 -10.075 -3.979 1.00 0.00 C ATOM 909 CG TYR A 59 3.198 -9.948 -4.929 1.00 0.00 C ATOM 910 CD1 TYR A 59 2.975 -9.629 -6.270 1.00 0.00 C ATOM 911 CD2 TYR A 59 4.504 -10.152 -4.466 1.00 0.00 C ATOM 912 CE1 TYR A 59 4.045 -9.513 -7.143 1.00 0.00 C ATOM 913 CE2 TYR A 59 5.582 -10.032 -5.347 1.00 0.00 C ATOM 914 CZ TYR A 59 5.354 -9.710 -6.689 1.00 0.00 C ATOM 915 OH TYR A 59 6.415 -9.593 -7.563 1.00 0.00 O ATOM 0 H TYR A 59 -0.002 -10.703 -2.755 1.00 0.00 H new ATOM 0 HA TYR A 59 0.470 -10.083 -5.457 1.00 0.00 H new ATOM 0 HB2 TYR A 59 1.738 -9.090 -3.618 1.00 0.00 H new ATOM 0 HB3 TYR A 59 2.327 -10.659 -3.107 1.00 0.00 H new ATOM 0 HD1 TYR A 59 1.968 -9.473 -6.627 1.00 0.00 H new ATOM 0 HD2 TYR A 59 4.678 -10.402 -3.430 1.00 0.00 H new ATOM 0 HE1 TYR A 59 3.868 -9.269 -8.180 1.00 0.00 H new ATOM 0 HE2 TYR A 59 6.590 -10.188 -4.992 1.00 0.00 H new ATOM 0 HH TYR A 59 7.253 -9.760 -7.084 1.00 0.00 H new ATOM 925 N ASN A 60 1.828 -12.886 -4.409 1.00 0.00 N ATOM 926 CA ASN A 60 2.332 -14.189 -4.863 1.00 0.00 C ATOM 927 C ASN A 60 1.186 -14.977 -5.483 1.00 0.00 C ATOM 928 O ASN A 60 1.328 -15.566 -6.537 1.00 0.00 O ATOM 929 CB ASN A 60 2.918 -14.964 -3.683 1.00 0.00 C ATOM 930 CG ASN A 60 4.304 -14.413 -3.343 1.00 0.00 C ATOM 931 OD1 ASN A 60 5.292 -14.823 -3.919 1.00 0.00 O ATOM 932 ND2 ASN A 60 4.419 -13.496 -2.422 1.00 0.00 N ATOM 0 H ASN A 60 1.886 -12.722 -3.404 1.00 0.00 H new ATOM 0 HA ASN A 60 3.116 -14.038 -5.605 1.00 0.00 H new ATOM 0 HB2 ASN A 60 2.260 -14.880 -2.818 1.00 0.00 H new ATOM 0 HB3 ASN A 60 2.987 -16.023 -3.930 1.00 0.00 H new ATOM 0 HD21 ASN A 60 5.339 -13.123 -2.185 1.00 0.00 H new ATOM 0 HD22 ASN A 60 3.589 -13.152 -1.939 1.00 0.00 H new ATOM 939 N GLN A 61 0.038 -14.980 -4.859 1.00 0.00 N ATOM 940 CA GLN A 61 -1.102 -15.721 -5.466 1.00 0.00 C ATOM 941 C GLN A 61 -1.270 -15.185 -6.879 1.00 0.00 C ATOM 942 O GLN A 61 -1.572 -15.902 -7.811 1.00 0.00 O ATOM 943 CB GLN A 61 -2.388 -15.489 -4.665 1.00 0.00 C ATOM 944 CG GLN A 61 -3.397 -16.592 -4.990 1.00 0.00 C ATOM 945 CD GLN A 61 -4.734 -16.276 -4.316 1.00 0.00 C ATOM 946 OE1 GLN A 61 -5.246 -17.072 -3.554 1.00 0.00 O ATOM 947 NE2 GLN A 61 -5.324 -15.139 -4.564 1.00 0.00 N ATOM 0 H GLN A 61 -0.157 -14.512 -3.974 1.00 0.00 H new ATOM 0 HA GLN A 61 -0.905 -16.793 -5.467 1.00 0.00 H new ATOM 0 HB2 GLN A 61 -2.168 -15.485 -3.597 1.00 0.00 H new ATOM 0 HB3 GLN A 61 -2.809 -14.513 -4.907 1.00 0.00 H new ATOM 0 HG2 GLN A 61 -3.531 -16.670 -6.069 1.00 0.00 H new ATOM 0 HG3 GLN A 61 -3.022 -17.556 -4.645 1.00 0.00 H new ATOM 0 HE21 GLN A 61 -4.895 -14.470 -5.204 1.00 0.00 H new ATOM 0 HE22 GLN A 61 -6.215 -14.919 -4.118 1.00 0.00 H new ATOM 956 N LEU A 62 -1.041 -13.914 -7.030 1.00 0.00 N ATOM 957 CA LEU A 62 -1.142 -13.280 -8.369 1.00 0.00 C ATOM 958 C LEU A 62 0.096 -13.646 -9.188 1.00 0.00 C ATOM 959 O LEU A 62 0.025 -13.858 -10.382 1.00 0.00 O ATOM 960 CB LEU A 62 -1.218 -11.751 -8.205 1.00 0.00 C ATOM 961 CG LEU A 62 -2.681 -11.299 -8.161 1.00 0.00 C ATOM 962 CD1 LEU A 62 -3.313 -11.690 -6.830 1.00 0.00 C ATOM 963 CD2 LEU A 62 -2.761 -9.781 -8.321 1.00 0.00 C ATOM 0 H LEU A 62 -0.785 -13.280 -6.273 1.00 0.00 H new ATOM 0 HA LEU A 62 -2.038 -13.633 -8.880 1.00 0.00 H new ATOM 0 HB2 LEU A 62 -0.708 -11.450 -7.290 1.00 0.00 H new ATOM 0 HB3 LEU A 62 -0.703 -11.263 -9.032 1.00 0.00 H new ATOM 0 HG LEU A 62 -3.218 -11.785 -8.975 1.00 0.00 H new ATOM 0 HD11 LEU A 62 -4.353 -11.363 -6.811 1.00 0.00 H new ATOM 0 HD12 LEU A 62 -3.271 -12.773 -6.711 1.00 0.00 H new ATOM 0 HD13 LEU A 62 -2.768 -11.214 -6.015 1.00 0.00 H new ATOM 0 HD21 LEU A 62 -3.804 -9.466 -8.289 1.00 0.00 H new ATOM 0 HD22 LEU A 62 -2.212 -9.300 -7.511 1.00 0.00 H new ATOM 0 HD23 LEU A 62 -2.324 -9.492 -9.277 1.00 0.00 H new ATOM 975 N PHE A 63 1.232 -13.712 -8.551 1.00 0.00 N ATOM 976 CA PHE A 63 2.486 -14.050 -9.286 1.00 0.00 C ATOM 977 C PHE A 63 3.511 -14.636 -8.318 1.00 0.00 C ATOM 978 O PHE A 63 3.657 -15.836 -8.191 1.00 0.00 O ATOM 979 CB PHE A 63 3.064 -12.771 -9.897 1.00 0.00 C ATOM 980 CG PHE A 63 2.481 -12.544 -11.269 1.00 0.00 C ATOM 981 CD1 PHE A 63 1.263 -11.874 -11.402 1.00 0.00 C ATOM 982 CD2 PHE A 63 3.158 -12.999 -12.406 1.00 0.00 C ATOM 983 CE1 PHE A 63 0.715 -11.658 -12.673 1.00 0.00 C ATOM 984 CE2 PHE A 63 2.613 -12.784 -13.678 1.00 0.00 C ATOM 985 CZ PHE A 63 1.391 -12.113 -13.811 1.00 0.00 C ATOM 0 H PHE A 63 1.348 -13.546 -7.551 1.00 0.00 H new ATOM 0 HA PHE A 63 2.262 -14.777 -10.066 1.00 0.00 H new ATOM 0 HB2 PHE A 63 2.843 -11.919 -9.254 1.00 0.00 H new ATOM 0 HB3 PHE A 63 4.149 -12.848 -9.962 1.00 0.00 H new ATOM 0 HD1 PHE A 63 0.743 -11.522 -10.524 1.00 0.00 H new ATOM 0 HD2 PHE A 63 4.101 -13.516 -12.303 1.00 0.00 H new ATOM 0 HE1 PHE A 63 -0.228 -11.141 -12.775 1.00 0.00 H new ATOM 0 HE2 PHE A 63 3.135 -13.135 -14.556 1.00 0.00 H new ATOM 0 HZ PHE A 63 0.970 -11.947 -14.792 1.00 0.00 H new ATOM 995 N GLY A 64 4.228 -13.784 -7.648 1.00 0.00 N ATOM 996 CA GLY A 64 5.266 -14.255 -6.685 1.00 0.00 C ATOM 997 C GLY A 64 6.603 -14.404 -7.410 1.00 0.00 C ATOM 998 O GLY A 64 7.414 -15.246 -7.076 1.00 0.00 O ATOM 0 H GLY A 64 4.141 -12.771 -7.724 1.00 0.00 H new ATOM 0 HA2 GLY A 64 5.363 -13.546 -5.863 1.00 0.00 H new ATOM 0 HA3 GLY A 64 4.968 -15.209 -6.250 1.00 0.00 H new