USER MOD reduce.3.24.130724 H: found=0, std=0, add=340, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 333 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 36 CYS SG : rot -101:sc= -0.215 USER MOD Set 1.2: A 38 HIS : no HE2:sc= -0.669 X(o=-0.13,f=-0.58) USER MOD Set 1.3: A 55 CYS SG : rot 89:sc= 0.405 USER MOD Set 1.4: A 58 CYS SG : rot 47:sc= 0.348 USER MOD Set 2.1: A 25 HIS : no HD1:sc= 0.896 K(o=2,f=-6.4!) USER MOD Set 2.2: A 27 SER OG : rot 82:sc= 1.08 USER MOD Set 3.1: A 17 CYS SG : rot 171:sc= -2.54! USER MOD Set 3.2: A 20 CYS SG : rot -50:sc= -4.89! USER MOD Set 3.3: A 41 HIS : no HD1:sc= -2.1 X(o=-12,f=-12) USER MOD Set 3.4: A 44 CYS SG : rot 17:sc= -2.37 USER MOD Single : A 16 ASN : amide:sc= 0 X(o=0,f=-0.00036) USER MOD Single : A 26 THR OG1 : rot 180:sc= 0.0642 USER MOD Single : A 32 HIS : no HD1:sc= -0.181 X(o=-0.18,f=-0.0091) USER MOD Single : A 43 THR OG1 : rot 180:sc= 0 USER MOD Single : A 45 TYR OH : rot 180:sc= 0 USER MOD Single : A 48 MET CE :methyl 142:sc= -0.198 (180deg=-2.65!) USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 TYR OH : rot 15:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 93 N ASN A 16 -7.581 -1.614 6.100 1.00 0.00 N ATOM 94 CA ASN A 16 -7.771 -0.213 5.744 1.00 0.00 C ATOM 95 C ASN A 16 -6.468 0.390 5.225 1.00 0.00 C ATOM 96 O ASN A 16 -5.391 0.150 5.772 1.00 0.00 O ATOM 97 CB ASN A 16 -8.301 0.591 6.945 1.00 0.00 C ATOM 98 CG ASN A 16 -7.325 0.646 8.112 1.00 0.00 C ATOM 99 OD1 ASN A 16 -6.488 1.549 8.196 1.00 0.00 O ATOM 100 ND2 ASN A 16 -7.438 -0.305 9.028 1.00 0.00 N ATOM 0 HA ASN A 16 -8.514 -0.162 4.948 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -8.527 1.607 6.622 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -9.238 0.149 7.284 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -6.820 -0.308 9.839 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -8.143 -1.034 8.922 1.00 0.00 H new ATOM 107 N CYS A 17 -6.577 1.144 4.143 1.00 0.00 N ATOM 108 CA CYS A 17 -5.445 1.841 3.554 1.00 0.00 C ATOM 109 C CYS A 17 -5.184 3.156 4.284 1.00 0.00 C ATOM 110 O CYS A 17 -5.931 4.119 4.094 1.00 0.00 O ATOM 111 CB CYS A 17 -5.741 2.150 2.086 1.00 0.00 C ATOM 112 SG CYS A 17 -4.557 3.306 1.334 1.00 0.00 S ATOM 0 H CYS A 17 -7.456 1.290 3.647 1.00 0.00 H new ATOM 0 HA CYS A 17 -4.567 1.201 3.638 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -5.737 1.219 1.519 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -6.745 2.568 2.006 1.00 0.00 H new ATOM 0 HG CYS A 17 -4.764 3.366 0.052 1.00 0.00 H new ATOM 117 N PRO A 18 -4.094 3.254 5.069 1.00 0.00 N ATOM 118 CA PRO A 18 -3.766 4.485 5.803 1.00 0.00 C ATOM 119 C PRO A 18 -3.305 5.594 4.860 1.00 0.00 C ATOM 120 O PRO A 18 -3.195 6.758 5.244 1.00 0.00 O ATOM 121 CB PRO A 18 -2.632 4.050 6.743 1.00 0.00 C ATOM 122 CG PRO A 18 -1.994 2.895 6.050 1.00 0.00 C ATOM 123 CD PRO A 18 -3.105 2.184 5.320 1.00 0.00 C ATOM 0 HA PRO A 18 -4.624 4.899 6.333 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -1.919 4.858 6.905 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -3.016 3.763 7.722 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -1.225 3.233 5.356 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -1.509 2.230 6.765 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -2.753 1.737 4.390 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -3.529 1.379 5.920 1.00 0.00 H new ATOM 131 N ILE A 19 -3.047 5.213 3.610 1.00 0.00 N ATOM 132 CA ILE A 19 -2.587 6.153 2.596 1.00 0.00 C ATOM 133 C ILE A 19 -3.705 7.129 2.216 1.00 0.00 C ATOM 134 O ILE A 19 -3.435 8.249 1.789 1.00 0.00 O ATOM 135 CB ILE A 19 -2.088 5.418 1.317 1.00 0.00 C ATOM 136 CG1 ILE A 19 -1.162 4.241 1.684 1.00 0.00 C ATOM 137 CG2 ILE A 19 -1.363 6.392 0.383 1.00 0.00 C ATOM 138 CD1 ILE A 19 0.112 4.647 2.395 1.00 0.00 C ATOM 0 H ILE A 19 -3.150 4.255 3.277 1.00 0.00 H new ATOM 0 HA ILE A 19 -1.752 6.706 3.026 1.00 0.00 H new ATOM 0 HB ILE A 19 -2.959 5.020 0.797 1.00 0.00 H new ATOM 0 HG12 ILE A 19 -1.712 3.546 2.318 1.00 0.00 H new ATOM 0 HG13 ILE A 19 -0.900 3.703 0.773 1.00 0.00 H new ATOM 0 HG21 ILE A 19 -1.022 5.859 -0.505 1.00 0.00 H new ATOM 0 HG22 ILE A 19 -2.045 7.189 0.088 1.00 0.00 H new ATOM 0 HG23 ILE A 19 -0.505 6.822 0.900 1.00 0.00 H new ATOM 0 HD11 ILE A 19 0.704 3.759 2.616 1.00 0.00 H new ATOM 0 HD12 ILE A 19 0.687 5.317 1.756 1.00 0.00 H new ATOM 0 HD13 ILE A 19 -0.137 5.158 3.325 1.00 0.00 H new ATOM 150 N CYS A 20 -4.966 6.710 2.390 1.00 0.00 N ATOM 151 CA CYS A 20 -6.100 7.554 1.992 1.00 0.00 C ATOM 152 C CYS A 20 -7.429 7.070 2.593 1.00 0.00 C ATOM 153 O CYS A 20 -8.496 7.377 2.062 1.00 0.00 O ATOM 154 CB CYS A 20 -6.213 7.595 0.463 1.00 0.00 C ATOM 155 SG CYS A 20 -6.813 6.040 -0.270 1.00 0.00 S ATOM 0 H CYS A 20 -5.223 5.810 2.795 1.00 0.00 H new ATOM 0 HA CYS A 20 -5.907 8.554 2.380 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -6.887 8.404 0.179 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -5.236 7.831 0.042 1.00 0.00 H new ATOM 0 HG CYS A 20 -6.121 5.044 0.199 1.00 0.00 H new ATOM 160 N LEU A 21 -7.364 6.321 3.698 1.00 0.00 N ATOM 161 CA LEU A 21 -8.570 5.858 4.410 1.00 0.00 C ATOM 162 C LEU A 21 -9.483 5.005 3.513 1.00 0.00 C ATOM 163 O LEU A 21 -10.686 4.890 3.768 1.00 0.00 O ATOM 164 CB LEU A 21 -9.355 7.061 4.965 1.00 0.00 C ATOM 165 CG LEU A 21 -8.590 7.953 5.959 1.00 0.00 C ATOM 166 CD1 LEU A 21 -9.443 9.149 6.377 1.00 0.00 C ATOM 167 CD2 LEU A 21 -8.149 7.148 7.180 1.00 0.00 C ATOM 0 H LEU A 21 -6.488 6.019 4.124 1.00 0.00 H new ATOM 0 HA LEU A 21 -8.236 5.227 5.234 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -9.680 7.678 4.127 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -10.255 6.690 5.456 1.00 0.00 H new ATOM 0 HG LEU A 21 -7.697 8.330 5.461 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -8.884 9.767 7.080 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -9.697 9.740 5.497 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -10.357 8.795 6.853 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -7.610 7.798 7.869 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -9.025 6.736 7.680 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -7.496 6.335 6.863 1.00 0.00 H new ATOM 179 N GLU A 22 -8.905 4.384 2.486 1.00 0.00 N ATOM 180 CA GLU A 22 -9.674 3.583 1.524 1.00 0.00 C ATOM 181 C GLU A 22 -9.604 2.097 1.894 1.00 0.00 C ATOM 182 O GLU A 22 -8.830 1.715 2.765 1.00 0.00 O ATOM 183 CB GLU A 22 -9.127 3.811 0.098 1.00 0.00 C ATOM 184 CG GLU A 22 -10.192 4.152 -0.945 1.00 0.00 C ATOM 185 CD GLU A 22 -11.162 3.011 -1.195 1.00 0.00 C ATOM 186 OE1 GLU A 22 -12.192 2.931 -0.485 1.00 0.00 O ATOM 187 OE2 GLU A 22 -10.890 2.176 -2.080 1.00 0.00 O ATOM 0 H GLU A 22 -7.904 4.418 2.295 1.00 0.00 H new ATOM 0 HA GLU A 22 -10.718 3.896 1.555 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -8.395 4.618 0.128 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -8.598 2.913 -0.222 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -10.748 5.029 -0.615 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -9.703 4.418 -1.882 1.00 0.00 H new ATOM 194 N ASP A 23 -10.399 1.270 1.219 1.00 0.00 N ATOM 195 CA ASP A 23 -10.424 -0.176 1.466 1.00 0.00 C ATOM 196 C ASP A 23 -9.209 -0.863 0.850 1.00 0.00 C ATOM 197 O ASP A 23 -8.650 -0.393 -0.146 1.00 0.00 O ATOM 198 CB ASP A 23 -11.712 -0.801 0.893 1.00 0.00 C ATOM 199 CG ASP A 23 -11.641 -2.327 0.782 1.00 0.00 C ATOM 200 OD1 ASP A 23 -11.819 -3.019 1.807 1.00 0.00 O ATOM 201 OD2 ASP A 23 -11.404 -2.835 -0.337 1.00 0.00 O ATOM 0 H ASP A 23 -11.042 1.577 0.489 1.00 0.00 H new ATOM 0 HA ASP A 23 -10.399 -0.325 2.546 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -12.555 -0.528 1.528 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -11.906 -0.379 -0.093 1.00 0.00 H new ATOM 206 N ILE A 24 -8.801 -1.964 1.473 1.00 0.00 N ATOM 207 CA ILE A 24 -7.766 -2.833 0.955 1.00 0.00 C ATOM 208 C ILE A 24 -8.110 -4.283 1.292 1.00 0.00 C ATOM 209 O ILE A 24 -8.299 -4.636 2.459 1.00 0.00 O ATOM 210 CB ILE A 24 -6.371 -2.456 1.525 1.00 0.00 C ATOM 211 CG1 ILE A 24 -5.761 -1.298 0.719 1.00 0.00 C ATOM 212 CG2 ILE A 24 -5.440 -3.662 1.549 1.00 0.00 C ATOM 213 CD1 ILE A 24 -4.383 -0.886 1.182 1.00 0.00 C ATOM 0 H ILE A 24 -9.189 -2.276 2.363 1.00 0.00 H new ATOM 0 HA ILE A 24 -7.718 -2.712 -0.127 1.00 0.00 H new ATOM 0 HB ILE A 24 -6.500 -2.125 2.556 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -5.709 -1.587 -0.331 1.00 0.00 H new ATOM 0 HG13 ILE A 24 -6.426 -0.437 0.780 1.00 0.00 H new ATOM 0 HG21 ILE A 24 -4.472 -3.366 1.953 1.00 0.00 H new ATOM 0 HG22 ILE A 24 -5.872 -4.442 2.176 1.00 0.00 H new ATOM 0 HG23 ILE A 24 -5.310 -4.041 0.535 1.00 0.00 H new ATOM 0 HD11 ILE A 24 -4.022 -0.064 0.564 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -4.430 -0.564 2.222 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -3.702 -1.732 1.095 1.00 0.00 H new ATOM 225 N HIS A 25 -8.221 -5.111 0.265 1.00 0.00 N ATOM 226 CA HIS A 25 -8.541 -6.521 0.443 1.00 0.00 C ATOM 227 C HIS A 25 -7.288 -7.371 0.229 1.00 0.00 C ATOM 228 O HIS A 25 -6.331 -6.924 -0.406 1.00 0.00 O ATOM 229 CB HIS A 25 -9.651 -6.930 -0.535 1.00 0.00 C ATOM 230 CG HIS A 25 -10.300 -8.243 -0.213 1.00 0.00 C ATOM 231 ND1 HIS A 25 -10.342 -9.305 -1.091 1.00 0.00 N ATOM 232 CD2 HIS A 25 -10.954 -8.654 0.900 1.00 0.00 C ATOM 233 CE1 HIS A 25 -10.991 -10.309 -0.531 1.00 0.00 C ATOM 234 NE2 HIS A 25 -11.370 -9.938 0.674 1.00 0.00 N ATOM 0 H HIS A 25 -8.093 -4.830 -0.707 1.00 0.00 H new ATOM 0 HA HIS A 25 -8.898 -6.686 1.460 1.00 0.00 H new ATOM 0 HB2 HIS A 25 -10.415 -6.153 -0.546 1.00 0.00 H new ATOM 0 HB3 HIS A 25 -9.233 -6.981 -1.541 1.00 0.00 H new ATOM 0 HD2 HIS A 25 -11.117 -8.076 1.798 1.00 0.00 H new ATOM 0 HE1 HIS A 25 -11.179 -11.271 -0.984 1.00 0.00 H new ATOM 0 HE2 HIS A 25 -11.891 -10.516 1.334 1.00 0.00 H new ATOM 243 N THR A 26 -7.307 -8.594 0.750 1.00 0.00 N ATOM 244 CA THR A 26 -6.163 -9.505 0.669 1.00 0.00 C ATOM 245 C THR A 26 -5.755 -9.812 -0.777 1.00 0.00 C ATOM 246 O THR A 26 -4.649 -10.294 -1.022 1.00 0.00 O ATOM 247 CB THR A 26 -6.477 -10.827 1.412 1.00 0.00 C ATOM 248 OG1 THR A 26 -7.880 -11.116 1.303 1.00 0.00 O ATOM 249 CG2 THR A 26 -6.077 -10.748 2.885 1.00 0.00 C ATOM 0 H THR A 26 -8.112 -8.984 1.240 1.00 0.00 H new ATOM 0 HA THR A 26 -5.323 -9.000 1.146 1.00 0.00 H new ATOM 0 HB THR A 26 -5.896 -11.625 0.949 1.00 0.00 H new ATOM 0 HG1 THR A 26 -8.079 -11.953 1.772 1.00 0.00 H new ATOM 0 HG21 THR A 26 -6.311 -11.692 3.377 1.00 0.00 H new ATOM 0 HG22 THR A 26 -5.007 -10.554 2.962 1.00 0.00 H new ATOM 0 HG23 THR A 26 -6.627 -9.941 3.369 1.00 0.00 H new ATOM 257 N SER A 27 -6.651 -9.542 -1.718 1.00 0.00 N ATOM 258 CA SER A 27 -6.413 -9.833 -3.128 1.00 0.00 C ATOM 259 C SER A 27 -5.179 -9.093 -3.659 1.00 0.00 C ATOM 260 O SER A 27 -5.231 -7.887 -3.904 1.00 0.00 O ATOM 261 CB SER A 27 -7.650 -9.430 -3.939 1.00 0.00 C ATOM 262 OG SER A 27 -8.833 -9.905 -3.320 1.00 0.00 O ATOM 0 H SER A 27 -7.559 -9.117 -1.528 1.00 0.00 H new ATOM 0 HA SER A 27 -6.226 -10.902 -3.231 1.00 0.00 H new ATOM 0 HB2 SER A 27 -7.693 -8.345 -4.031 1.00 0.00 H new ATOM 0 HB3 SER A 27 -7.576 -9.833 -4.949 1.00 0.00 H new ATOM 0 HG SER A 27 -9.092 -9.295 -2.598 1.00 0.00 H new ATOM 268 N ARG A 28 -4.075 -9.823 -3.847 1.00 0.00 N ATOM 269 CA ARG A 28 -2.850 -9.248 -4.414 1.00 0.00 C ATOM 270 C ARG A 28 -3.066 -8.850 -5.875 1.00 0.00 C ATOM 271 O ARG A 28 -2.251 -8.133 -6.461 1.00 0.00 O ATOM 272 CB ARG A 28 -1.662 -10.226 -4.306 1.00 0.00 C ATOM 273 CG ARG A 28 -0.990 -10.257 -2.932 1.00 0.00 C ATOM 274 CD ARG A 28 -1.833 -10.967 -1.881 1.00 0.00 C ATOM 275 NE ARG A 28 -1.855 -12.421 -2.070 1.00 0.00 N ATOM 276 CZ ARG A 28 -2.717 -13.245 -1.467 1.00 0.00 C ATOM 277 NH1 ARG A 28 -3.697 -12.753 -0.719 1.00 0.00 N ATOM 278 NH2 ARG A 28 -2.606 -14.556 -1.625 1.00 0.00 N ATOM 0 H ARG A 28 -4.004 -10.814 -3.615 1.00 0.00 H new ATOM 0 HA ARG A 28 -2.610 -8.357 -3.834 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -2.011 -11.230 -4.549 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -0.917 -9.957 -5.055 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -0.025 -10.756 -3.015 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -0.794 -9.236 -2.605 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -1.441 -10.738 -0.890 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -2.853 -10.583 -1.917 1.00 0.00 H new ATOM 0 HE ARG A 28 -1.168 -12.830 -2.703 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -3.793 -11.744 -0.604 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -4.354 -13.384 -0.260 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -1.861 -14.938 -2.208 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -3.265 -15.183 -1.164 1.00 0.00 H new ATOM 292 N VAL A 29 -4.154 -9.343 -6.461 1.00 0.00 N ATOM 293 CA VAL A 29 -4.529 -8.989 -7.829 1.00 0.00 C ATOM 294 C VAL A 29 -4.993 -7.533 -7.899 1.00 0.00 C ATOM 295 O VAL A 29 -4.780 -6.846 -8.901 1.00 0.00 O ATOM 296 CB VAL A 29 -5.656 -9.913 -8.358 1.00 0.00 C ATOM 297 CG1 VAL A 29 -6.035 -9.554 -9.795 1.00 0.00 C ATOM 298 CG2 VAL A 29 -5.240 -11.377 -8.255 1.00 0.00 C ATOM 0 H VAL A 29 -4.796 -9.993 -6.007 1.00 0.00 H new ATOM 0 HA VAL A 29 -3.646 -9.119 -8.455 1.00 0.00 H new ATOM 0 HB VAL A 29 -6.538 -9.762 -7.735 1.00 0.00 H new ATOM 0 HG11 VAL A 29 -6.827 -10.219 -10.139 1.00 0.00 H new ATOM 0 HG12 VAL A 29 -6.385 -8.522 -9.832 1.00 0.00 H new ATOM 0 HG13 VAL A 29 -5.163 -9.665 -10.440 1.00 0.00 H new ATOM 0 HG21 VAL A 29 -6.043 -12.011 -8.631 1.00 0.00 H new ATOM 0 HG22 VAL A 29 -4.340 -11.542 -8.848 1.00 0.00 H new ATOM 0 HG23 VAL A 29 -5.039 -11.626 -7.213 1.00 0.00 H new ATOM 308 N VAL A 30 -5.624 -7.074 -6.823 1.00 0.00 N ATOM 309 CA VAL A 30 -6.143 -5.710 -6.749 1.00 0.00 C ATOM 310 C VAL A 30 -5.167 -4.814 -5.998 1.00 0.00 C ATOM 311 O VAL A 30 -4.789 -3.741 -6.473 1.00 0.00 O ATOM 312 CB VAL A 30 -7.522 -5.673 -6.045 1.00 0.00 C ATOM 313 CG1 VAL A 30 -8.070 -4.247 -5.990 1.00 0.00 C ATOM 314 CG2 VAL A 30 -8.507 -6.615 -6.738 1.00 0.00 C ATOM 0 H VAL A 30 -5.790 -7.630 -5.984 1.00 0.00 H new ATOM 0 HA VAL A 30 -6.263 -5.345 -7.769 1.00 0.00 H new ATOM 0 HB VAL A 30 -7.390 -6.018 -5.019 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -9.039 -4.249 -5.491 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -7.378 -3.612 -5.437 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -8.184 -3.862 -7.003 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -9.470 -6.574 -6.228 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -8.633 -6.309 -7.777 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -8.121 -7.634 -6.704 1.00 0.00 H new ATOM 324 N ALA A 31 -4.754 -5.267 -4.824 1.00 0.00 N ATOM 325 CA ALA A 31 -3.812 -4.527 -4.001 1.00 0.00 C ATOM 326 C ALA A 31 -2.384 -4.985 -4.290 1.00 0.00 C ATOM 327 O ALA A 31 -2.021 -6.131 -4.015 1.00 0.00 O ATOM 328 CB ALA A 31 -4.154 -4.702 -2.525 1.00 0.00 C ATOM 0 H ALA A 31 -5.060 -6.151 -4.418 1.00 0.00 H new ATOM 0 HA ALA A 31 -3.884 -3.467 -4.245 1.00 0.00 H new ATOM 0 HB1 ALA A 31 -3.442 -4.143 -1.918 1.00 0.00 H new ATOM 0 HB2 ALA A 31 -5.161 -4.329 -2.338 1.00 0.00 H new ATOM 0 HB3 ALA A 31 -4.104 -5.759 -2.263 1.00 0.00 H new ATOM 334 N HIS A 32 -1.590 -4.089 -4.866 1.00 0.00 N ATOM 335 CA HIS A 32 -0.195 -4.371 -5.181 1.00 0.00 C ATOM 336 C HIS A 32 0.576 -4.659 -3.895 1.00 0.00 C ATOM 337 O HIS A 32 0.509 -3.883 -2.941 1.00 0.00 O ATOM 338 CB HIS A 32 0.425 -3.172 -5.918 1.00 0.00 C ATOM 339 CG HIS A 32 1.824 -3.407 -6.422 1.00 0.00 C ATOM 340 ND1 HIS A 32 2.130 -3.508 -7.760 1.00 0.00 N ATOM 341 CD2 HIS A 32 3.001 -3.537 -5.761 1.00 0.00 C ATOM 342 CE1 HIS A 32 3.429 -3.689 -7.901 1.00 0.00 C ATOM 343 NE2 HIS A 32 3.983 -3.712 -6.703 1.00 0.00 N ATOM 0 H HIS A 32 -1.894 -3.151 -5.127 1.00 0.00 H new ATOM 0 HA HIS A 32 -0.140 -5.247 -5.828 1.00 0.00 H new ATOM 0 HB2 HIS A 32 -0.213 -2.911 -6.762 1.00 0.00 H new ATOM 0 HB3 HIS A 32 0.433 -2.313 -5.247 1.00 0.00 H new ATOM 0 HD2 HIS A 32 3.140 -3.508 -4.690 1.00 0.00 H new ATOM 0 HE1 HIS A 32 3.952 -3.800 -8.840 1.00 0.00 H new ATOM 0 HE2 HIS A 32 4.976 -3.839 -6.510 1.00 0.00 H new ATOM 352 N VAL A 33 1.291 -5.778 -3.863 1.00 0.00 N ATOM 353 CA VAL A 33 2.059 -6.157 -2.682 1.00 0.00 C ATOM 354 C VAL A 33 3.427 -5.468 -2.662 1.00 0.00 C ATOM 355 O VAL A 33 4.216 -5.583 -3.604 1.00 0.00 O ATOM 356 CB VAL A 33 2.234 -7.698 -2.575 1.00 0.00 C ATOM 357 CG1 VAL A 33 2.920 -8.271 -3.812 1.00 0.00 C ATOM 358 CG2 VAL A 33 2.997 -8.070 -1.302 1.00 0.00 C ATOM 0 H VAL A 33 1.355 -6.437 -4.639 1.00 0.00 H new ATOM 0 HA VAL A 33 1.489 -5.822 -1.816 1.00 0.00 H new ATOM 0 HB VAL A 33 1.240 -8.141 -2.519 1.00 0.00 H new ATOM 0 HG11 VAL A 33 3.026 -9.350 -3.702 1.00 0.00 H new ATOM 0 HG12 VAL A 33 2.319 -8.053 -4.695 1.00 0.00 H new ATOM 0 HG13 VAL A 33 3.906 -7.819 -3.923 1.00 0.00 H new ATOM 0 HG21 VAL A 33 3.108 -9.153 -1.248 1.00 0.00 H new ATOM 0 HG22 VAL A 33 3.983 -7.605 -1.319 1.00 0.00 H new ATOM 0 HG23 VAL A 33 2.445 -7.718 -0.431 1.00 0.00 H new ATOM 368 N LEU A 34 3.670 -4.711 -1.600 1.00 0.00 N ATOM 369 CA LEU A 34 4.963 -4.073 -1.363 1.00 0.00 C ATOM 370 C LEU A 34 6.004 -5.107 -0.938 1.00 0.00 C ATOM 371 O LEU A 34 5.656 -6.131 -0.348 1.00 0.00 O ATOM 372 CB LEU A 34 4.834 -3.009 -0.262 1.00 0.00 C ATOM 373 CG LEU A 34 3.959 -1.796 -0.603 1.00 0.00 C ATOM 374 CD1 LEU A 34 3.836 -0.875 0.607 1.00 0.00 C ATOM 375 CD2 LEU A 34 4.531 -1.038 -1.801 1.00 0.00 C ATOM 0 H LEU A 34 2.977 -4.520 -0.876 1.00 0.00 H new ATOM 0 HA LEU A 34 5.284 -3.603 -2.293 1.00 0.00 H new ATOM 0 HB2 LEU A 34 4.429 -3.485 0.631 1.00 0.00 H new ATOM 0 HB3 LEU A 34 5.833 -2.653 -0.009 1.00 0.00 H new ATOM 0 HG LEU A 34 2.964 -2.152 -0.870 1.00 0.00 H new ATOM 0 HD11 LEU A 34 3.212 -0.019 0.350 1.00 0.00 H new ATOM 0 HD12 LEU A 34 3.381 -1.420 1.434 1.00 0.00 H new ATOM 0 HD13 LEU A 34 4.826 -0.527 0.902 1.00 0.00 H new ATOM 0 HD21 LEU A 34 3.896 -0.181 -2.027 1.00 0.00 H new ATOM 0 HD22 LEU A 34 5.537 -0.692 -1.566 1.00 0.00 H new ATOM 0 HD23 LEU A 34 4.568 -1.700 -2.666 1.00 0.00 H new ATOM 387 N PRO A 35 7.301 -4.830 -1.185 1.00 0.00 N ATOM 388 CA PRO A 35 8.398 -5.729 -0.788 1.00 0.00 C ATOM 389 C PRO A 35 8.482 -5.906 0.732 1.00 0.00 C ATOM 390 O PRO A 35 9.226 -6.751 1.233 1.00 0.00 O ATOM 391 CB PRO A 35 9.662 -5.029 -1.319 1.00 0.00 C ATOM 392 CG PRO A 35 9.177 -4.043 -2.331 1.00 0.00 C ATOM 393 CD PRO A 35 7.803 -3.631 -1.883 1.00 0.00 C ATOM 0 HA PRO A 35 8.259 -6.734 -1.187 1.00 0.00 H new ATOM 0 HB2 PRO A 35 10.203 -4.531 -0.514 1.00 0.00 H new ATOM 0 HB3 PRO A 35 10.349 -5.747 -1.768 1.00 0.00 H new ATOM 0 HG2 PRO A 35 9.843 -3.182 -2.388 1.00 0.00 H new ATOM 0 HG3 PRO A 35 9.146 -4.488 -3.326 1.00 0.00 H new ATOM 0 HD2 PRO A 35 7.838 -2.765 -1.221 1.00 0.00 H new ATOM 0 HD3 PRO A 35 7.168 -3.362 -2.727 1.00 0.00 H new ATOM 401 N CYS A 36 7.721 -5.090 1.465 1.00 0.00 N ATOM 402 CA CYS A 36 7.703 -5.143 2.926 1.00 0.00 C ATOM 403 C CYS A 36 6.383 -5.761 3.409 1.00 0.00 C ATOM 404 O CYS A 36 5.990 -5.603 4.565 1.00 0.00 O ATOM 405 CB CYS A 36 7.919 -3.730 3.493 1.00 0.00 C ATOM 406 SG CYS A 36 8.028 -3.606 5.312 1.00 0.00 S ATOM 0 H CYS A 36 7.106 -4.381 1.066 1.00 0.00 H new ATOM 0 HA CYS A 36 8.513 -5.776 3.288 1.00 0.00 H new ATOM 0 HB2 CYS A 36 8.836 -3.325 3.065 1.00 0.00 H new ATOM 0 HB3 CYS A 36 7.101 -3.095 3.154 1.00 0.00 H new ATOM 0 HG CYS A 36 6.893 -3.187 5.787 1.00 0.00 H new ATOM 411 N GLY A 37 5.690 -6.448 2.489 1.00 0.00 N ATOM 412 CA GLY A 37 4.559 -7.297 2.854 1.00 0.00 C ATOM 413 C GLY A 37 3.198 -6.614 2.799 1.00 0.00 C ATOM 414 O GLY A 37 2.167 -7.291 2.805 1.00 0.00 O ATOM 0 H GLY A 37 5.896 -6.429 1.490 1.00 0.00 H new ATOM 0 HA2 GLY A 37 4.543 -8.161 2.189 1.00 0.00 H new ATOM 0 HA3 GLY A 37 4.719 -7.675 3.864 1.00 0.00 H new ATOM 418 N HIS A 38 3.178 -5.286 2.733 1.00 0.00 N ATOM 419 CA HIS A 38 1.916 -4.539 2.808 1.00 0.00 C ATOM 420 C HIS A 38 1.213 -4.502 1.461 1.00 0.00 C ATOM 421 O HIS A 38 1.842 -4.651 0.419 1.00 0.00 O ATOM 422 CB HIS A 38 2.143 -3.104 3.281 1.00 0.00 C ATOM 423 CG HIS A 38 3.082 -2.988 4.426 1.00 0.00 C ATOM 424 ND1 HIS A 38 3.041 -3.775 5.551 1.00 0.00 N ATOM 425 CD2 HIS A 38 4.124 -2.150 4.591 1.00 0.00 C ATOM 426 CE1 HIS A 38 4.042 -3.393 6.347 1.00 0.00 C ATOM 427 NE2 HIS A 38 4.733 -2.405 5.804 1.00 0.00 N ATOM 0 H HIS A 38 4.010 -4.705 2.629 1.00 0.00 H new ATOM 0 HA HIS A 38 1.289 -5.062 3.530 1.00 0.00 H new ATOM 0 HB2 HIS A 38 2.526 -2.514 2.448 1.00 0.00 H new ATOM 0 HB3 HIS A 38 1.184 -2.670 3.565 1.00 0.00 H new ATOM 0 HD1 HIS A 38 2.368 -4.517 5.743 1.00 0.00 H new ATOM 0 HD2 HIS A 38 4.435 -1.395 3.884 1.00 0.00 H new ATOM 0 HE1 HIS A 38 4.259 -3.833 7.309 1.00 0.00 H new ATOM 435 N LEU A 39 -0.094 -4.298 1.498 1.00 0.00 N ATOM 436 CA LEU A 39 -0.897 -4.173 0.297 1.00 0.00 C ATOM 437 C LEU A 39 -1.377 -2.731 0.128 1.00 0.00 C ATOM 438 O LEU A 39 -1.628 -2.032 1.111 1.00 0.00 O ATOM 439 CB LEU A 39 -2.091 -5.125 0.391 1.00 0.00 C ATOM 440 CG LEU A 39 -1.740 -6.623 0.372 1.00 0.00 C ATOM 441 CD1 LEU A 39 -2.979 -7.476 0.632 1.00 0.00 C ATOM 442 CD2 LEU A 39 -1.090 -7.007 -0.957 1.00 0.00 C ATOM 0 H LEU A 39 -0.627 -4.215 2.364 1.00 0.00 H new ATOM 0 HA LEU A 39 -0.294 -4.435 -0.572 1.00 0.00 H new ATOM 0 HB2 LEU A 39 -2.636 -4.908 1.309 1.00 0.00 H new ATOM 0 HB3 LEU A 39 -2.767 -4.916 -0.438 1.00 0.00 H new ATOM 0 HG LEU A 39 -1.024 -6.813 1.172 1.00 0.00 H new ATOM 0 HD11 LEU A 39 -2.705 -8.531 0.614 1.00 0.00 H new ATOM 0 HD12 LEU A 39 -3.395 -7.226 1.608 1.00 0.00 H new ATOM 0 HD13 LEU A 39 -3.723 -7.281 -0.140 1.00 0.00 H new ATOM 0 HD21 LEU A 39 -0.849 -8.070 -0.951 1.00 0.00 H new ATOM 0 HD22 LEU A 39 -1.780 -6.796 -1.774 1.00 0.00 H new ATOM 0 HD23 LEU A 39 -0.176 -6.429 -1.096 1.00 0.00 H new ATOM 454 N LEU A 40 -1.466 -2.289 -1.122 1.00 0.00 N ATOM 455 CA LEU A 40 -2.027 -0.980 -1.469 1.00 0.00 C ATOM 456 C LEU A 40 -2.486 -0.996 -2.926 1.00 0.00 C ATOM 457 O LEU A 40 -1.955 -1.754 -3.735 1.00 0.00 O ATOM 458 CB LEU A 40 -1.014 0.166 -1.226 1.00 0.00 C ATOM 459 CG LEU A 40 0.482 -0.199 -1.296 1.00 0.00 C ATOM 460 CD1 LEU A 40 0.851 -0.822 -2.638 1.00 0.00 C ATOM 461 CD2 LEU A 40 1.335 1.039 -1.024 1.00 0.00 C ATOM 0 H LEU A 40 -1.151 -2.828 -1.929 1.00 0.00 H new ATOM 0 HA LEU A 40 -2.881 -0.790 -0.819 1.00 0.00 H new ATOM 0 HB2 LEU A 40 -1.207 0.950 -1.958 1.00 0.00 H new ATOM 0 HB3 LEU A 40 -1.214 0.592 -0.243 1.00 0.00 H new ATOM 0 HG LEU A 40 0.681 -0.946 -0.528 1.00 0.00 H new ATOM 0 HD11 LEU A 40 1.914 -1.065 -2.647 1.00 0.00 H new ATOM 0 HD12 LEU A 40 0.270 -1.732 -2.789 1.00 0.00 H new ATOM 0 HD13 LEU A 40 0.634 -0.116 -3.439 1.00 0.00 H new ATOM 0 HD21 LEU A 40 2.391 0.772 -1.075 1.00 0.00 H new ATOM 0 HD22 LEU A 40 1.117 1.802 -1.771 1.00 0.00 H new ATOM 0 HD23 LEU A 40 1.107 1.427 -0.031 1.00 0.00 H new ATOM 473 N HIS A 41 -3.479 -0.176 -3.258 1.00 0.00 N ATOM 474 CA HIS A 41 -4.000 -0.122 -4.631 1.00 0.00 C ATOM 475 C HIS A 41 -2.992 0.527 -5.586 1.00 0.00 C ATOM 476 O HIS A 41 -1.984 1.094 -5.151 1.00 0.00 O ATOM 477 CB HIS A 41 -5.353 0.614 -4.705 1.00 0.00 C ATOM 478 CG HIS A 41 -5.744 1.349 -3.467 1.00 0.00 C ATOM 479 ND1 HIS A 41 -6.354 0.777 -2.378 1.00 0.00 N ATOM 480 CD2 HIS A 41 -5.571 2.643 -3.158 1.00 0.00 C ATOM 481 CE1 HIS A 41 -6.517 1.731 -1.457 1.00 0.00 C ATOM 482 NE2 HIS A 41 -6.048 2.894 -1.878 1.00 0.00 N ATOM 0 H HIS A 41 -3.940 0.458 -2.605 1.00 0.00 H new ATOM 0 HA HIS A 41 -4.161 -1.153 -4.945 1.00 0.00 H new ATOM 0 HB2 HIS A 41 -5.319 1.322 -5.533 1.00 0.00 H new ATOM 0 HB3 HIS A 41 -6.131 -0.112 -4.938 1.00 0.00 H new ATOM 0 HD2 HIS A 41 -5.126 3.381 -3.809 1.00 0.00 H new ATOM 0 HE1 HIS A 41 -6.974 1.573 -0.491 1.00 0.00 H new ATOM 0 HE2 HIS A 41 -6.039 3.780 -1.373 1.00 0.00 H new ATOM 490 N ARG A 42 -3.310 0.464 -6.884 1.00 0.00 N ATOM 491 CA ARG A 42 -2.416 0.904 -7.963 1.00 0.00 C ATOM 492 C ARG A 42 -1.785 2.269 -7.689 1.00 0.00 C ATOM 493 O ARG A 42 -0.573 2.371 -7.486 1.00 0.00 O ATOM 494 CB ARG A 42 -3.186 0.958 -9.292 1.00 0.00 C ATOM 495 CG ARG A 42 -3.657 -0.401 -9.800 1.00 0.00 C ATOM 496 CD ARG A 42 -2.485 -1.327 -10.103 1.00 0.00 C ATOM 497 NE ARG A 42 -1.552 -0.732 -11.065 1.00 0.00 N ATOM 498 CZ ARG A 42 -0.820 -1.429 -11.932 1.00 0.00 C ATOM 499 NH1 ARG A 42 -0.961 -2.747 -12.025 1.00 0.00 N ATOM 500 NH2 ARG A 42 0.042 -0.802 -12.719 1.00 0.00 N ATOM 0 H ARG A 42 -4.203 0.103 -7.219 1.00 0.00 H new ATOM 0 HA ARG A 42 -1.608 0.175 -8.020 1.00 0.00 H new ATOM 0 HB2 ARG A 42 -4.053 1.608 -9.170 1.00 0.00 H new ATOM 0 HB3 ARG A 42 -2.549 1.415 -10.049 1.00 0.00 H new ATOM 0 HG2 ARG A 42 -4.303 -0.864 -9.054 1.00 0.00 H new ATOM 0 HG3 ARG A 42 -4.256 -0.265 -10.701 1.00 0.00 H new ATOM 0 HD2 ARG A 42 -1.955 -1.557 -9.178 1.00 0.00 H new ATOM 0 HD3 ARG A 42 -2.861 -2.271 -10.498 1.00 0.00 H new ATOM 0 HE ARG A 42 -1.457 0.284 -11.070 1.00 0.00 H new ATOM 0 HH11 ARG A 42 -1.633 -3.231 -11.430 1.00 0.00 H new ATOM 0 HH12 ARG A 42 -0.397 -3.274 -12.691 1.00 0.00 H new ATOM 0 HH21 ARG A 42 0.143 0.211 -12.660 1.00 0.00 H new ATOM 0 HH22 ARG A 42 0.604 -1.333 -13.384 1.00 0.00 H new ATOM 514 N THR A 43 -2.608 3.312 -7.681 1.00 0.00 N ATOM 515 CA THR A 43 -2.117 4.675 -7.527 1.00 0.00 C ATOM 516 C THR A 43 -1.394 4.840 -6.193 1.00 0.00 C ATOM 517 O THR A 43 -0.303 5.411 -6.127 1.00 0.00 O ATOM 518 CB THR A 43 -3.277 5.691 -7.619 1.00 0.00 C ATOM 519 OG1 THR A 43 -4.057 5.422 -8.793 1.00 0.00 O ATOM 520 CG2 THR A 43 -2.759 7.126 -7.665 1.00 0.00 C ATOM 0 H THR A 43 -3.621 3.238 -7.780 1.00 0.00 H new ATOM 0 HA THR A 43 -1.415 4.869 -8.338 1.00 0.00 H new ATOM 0 HB THR A 43 -3.895 5.584 -6.728 1.00 0.00 H new ATOM 0 HG1 THR A 43 -4.794 6.065 -8.851 1.00 0.00 H new ATOM 0 HG21 THR A 43 -3.601 7.815 -7.730 1.00 0.00 H new ATOM 0 HG22 THR A 43 -2.187 7.336 -6.761 1.00 0.00 H new ATOM 0 HG23 THR A 43 -2.118 7.254 -8.537 1.00 0.00 H new ATOM 528 N CYS A 44 -1.995 4.290 -5.143 1.00 0.00 N ATOM 529 CA CYS A 44 -1.463 4.435 -3.789 1.00 0.00 C ATOM 530 C CYS A 44 -0.090 3.778 -3.651 1.00 0.00 C ATOM 531 O CYS A 44 0.697 4.146 -2.773 1.00 0.00 O ATOM 532 CB CYS A 44 -2.455 3.867 -2.773 1.00 0.00 C ATOM 533 SG CYS A 44 -3.327 5.132 -1.795 1.00 0.00 S ATOM 0 H CYS A 44 -2.851 3.739 -5.202 1.00 0.00 H new ATOM 0 HA CYS A 44 -1.328 5.498 -3.587 1.00 0.00 H new ATOM 0 HB2 CYS A 44 -3.191 3.260 -3.300 1.00 0.00 H new ATOM 0 HB3 CYS A 44 -1.922 3.202 -2.094 1.00 0.00 H new ATOM 0 HG CYS A 44 -3.217 6.287 -2.382 1.00 0.00 H new ATOM 538 N TYR A 45 0.190 2.806 -4.517 1.00 0.00 N ATOM 539 CA TYR A 45 1.512 2.192 -4.583 1.00 0.00 C ATOM 540 C TYR A 45 2.552 3.244 -4.949 1.00 0.00 C ATOM 541 O TYR A 45 3.576 3.388 -4.274 1.00 0.00 O ATOM 542 CB TYR A 45 1.513 1.048 -5.611 1.00 0.00 C ATOM 543 CG TYR A 45 2.898 0.584 -6.036 1.00 0.00 C ATOM 544 CD1 TYR A 45 3.729 -0.105 -5.157 1.00 0.00 C ATOM 545 CD2 TYR A 45 3.376 0.839 -7.321 1.00 0.00 C ATOM 546 CE1 TYR A 45 4.988 -0.524 -5.545 1.00 0.00 C ATOM 547 CE2 TYR A 45 4.632 0.421 -7.714 1.00 0.00 C ATOM 548 CZ TYR A 45 5.434 -0.260 -6.824 1.00 0.00 C ATOM 549 OH TYR A 45 6.688 -0.678 -7.213 1.00 0.00 O ATOM 0 H TYR A 45 -0.483 2.427 -5.183 1.00 0.00 H new ATOM 0 HA TYR A 45 1.764 1.777 -3.607 1.00 0.00 H new ATOM 0 HB2 TYR A 45 0.972 0.200 -5.192 1.00 0.00 H new ATOM 0 HB3 TYR A 45 0.964 1.371 -6.496 1.00 0.00 H new ATOM 0 HD1 TYR A 45 3.384 -0.316 -4.155 1.00 0.00 H new ATOM 0 HD2 TYR A 45 2.752 1.373 -8.022 1.00 0.00 H new ATOM 0 HE1 TYR A 45 5.620 -1.056 -4.850 1.00 0.00 H new ATOM 0 HE2 TYR A 45 4.984 0.627 -8.714 1.00 0.00 H new ATOM 0 HH TYR A 45 6.847 -0.414 -8.143 1.00 0.00 H new ATOM 559 N GLU A 46 2.263 3.988 -6.010 1.00 0.00 N ATOM 560 CA GLU A 46 3.166 5.022 -6.495 1.00 0.00 C ATOM 561 C GLU A 46 3.257 6.171 -5.496 1.00 0.00 C ATOM 562 O GLU A 46 4.338 6.690 -5.244 1.00 0.00 O ATOM 563 CB GLU A 46 2.697 5.542 -7.859 1.00 0.00 C ATOM 564 CG GLU A 46 2.732 4.491 -8.966 1.00 0.00 C ATOM 565 CD GLU A 46 2.329 5.057 -10.320 1.00 0.00 C ATOM 566 OE1 GLU A 46 3.033 5.964 -10.823 1.00 0.00 O ATOM 567 OE2 GLU A 46 1.318 4.596 -10.890 1.00 0.00 O ATOM 0 H GLU A 46 1.405 3.893 -6.553 1.00 0.00 H new ATOM 0 HA GLU A 46 4.158 4.584 -6.608 1.00 0.00 H new ATOM 0 HB2 GLU A 46 1.679 5.920 -7.762 1.00 0.00 H new ATOM 0 HB3 GLU A 46 3.324 6.384 -8.151 1.00 0.00 H new ATOM 0 HG2 GLU A 46 3.737 4.074 -9.035 1.00 0.00 H new ATOM 0 HG3 GLU A 46 2.063 3.671 -8.705 1.00 0.00 H new ATOM 574 N GLU A 47 2.118 6.550 -4.923 1.00 0.00 N ATOM 575 CA GLU A 47 2.057 7.669 -3.982 1.00 0.00 C ATOM 576 C GLU A 47 3.010 7.462 -2.802 1.00 0.00 C ATOM 577 O GLU A 47 3.817 8.340 -2.482 1.00 0.00 O ATOM 578 CB GLU A 47 0.622 7.861 -3.471 1.00 0.00 C ATOM 579 CG GLU A 47 -0.376 8.240 -4.563 1.00 0.00 C ATOM 580 CD GLU A 47 -1.794 8.400 -4.036 1.00 0.00 C ATOM 581 OE1 GLU A 47 -2.539 7.399 -4.003 1.00 0.00 O ATOM 582 OE2 GLU A 47 -2.169 9.528 -3.647 1.00 0.00 O ATOM 0 H GLU A 47 1.220 6.097 -5.094 1.00 0.00 H new ATOM 0 HA GLU A 47 2.370 8.566 -4.515 1.00 0.00 H new ATOM 0 HB2 GLU A 47 0.290 6.939 -2.993 1.00 0.00 H new ATOM 0 HB3 GLU A 47 0.620 8.636 -2.705 1.00 0.00 H new ATOM 0 HG2 GLU A 47 -0.060 9.173 -5.030 1.00 0.00 H new ATOM 0 HG3 GLU A 47 -0.366 7.475 -5.339 1.00 0.00 H new ATOM 589 N MET A 48 2.925 6.296 -2.165 1.00 0.00 N ATOM 590 CA MET A 48 3.748 6.011 -0.990 1.00 0.00 C ATOM 591 C MET A 48 5.214 5.841 -1.387 1.00 0.00 C ATOM 592 O MET A 48 6.109 6.445 -0.786 1.00 0.00 O ATOM 593 CB MET A 48 3.271 4.740 -0.274 1.00 0.00 C ATOM 594 CG MET A 48 3.943 4.515 1.082 1.00 0.00 C ATOM 595 SD MET A 48 4.100 2.769 1.510 1.00 0.00 S ATOM 596 CE MET A 48 5.258 2.232 0.248 1.00 0.00 C ATOM 0 H MET A 48 2.300 5.538 -2.439 1.00 0.00 H new ATOM 0 HA MET A 48 3.650 6.858 -0.311 1.00 0.00 H new ATOM 0 HB2 MET A 48 2.192 4.796 -0.131 1.00 0.00 H new ATOM 0 HB3 MET A 48 3.463 3.878 -0.913 1.00 0.00 H new ATOM 0 HG2 MET A 48 4.933 4.971 1.071 1.00 0.00 H new ATOM 0 HG3 MET A 48 3.367 5.023 1.856 1.00 0.00 H new ATOM 0 HE1 MET A 48 5.952 1.509 0.675 1.00 0.00 H new ATOM 0 HE2 MET A 48 4.712 1.769 -0.574 1.00 0.00 H new ATOM 0 HE3 MET A 48 5.814 3.092 -0.125 1.00 0.00 H new ATOM 606 N LEU A 49 5.449 5.012 -2.404 1.00 0.00 N ATOM 607 CA LEU A 49 6.804 4.691 -2.850 1.00 0.00 C ATOM 608 C LEU A 49 7.527 5.945 -3.347 1.00 0.00 C ATOM 609 O LEU A 49 8.735 6.090 -3.155 1.00 0.00 O ATOM 610 CB LEU A 49 6.761 3.624 -3.955 1.00 0.00 C ATOM 611 CG LEU A 49 8.129 3.128 -4.451 1.00 0.00 C ATOM 612 CD1 LEU A 49 8.912 2.463 -3.318 1.00 0.00 C ATOM 613 CD2 LEU A 49 7.960 2.170 -5.629 1.00 0.00 C ATOM 0 H LEU A 49 4.713 4.548 -2.937 1.00 0.00 H new ATOM 0 HA LEU A 49 7.359 4.294 -2.000 1.00 0.00 H new ATOM 0 HB2 LEU A 49 6.195 2.768 -3.587 1.00 0.00 H new ATOM 0 HB3 LEU A 49 6.211 4.028 -4.805 1.00 0.00 H new ATOM 0 HG LEU A 49 8.700 3.992 -4.793 1.00 0.00 H new ATOM 0 HD11 LEU A 49 9.876 2.121 -3.694 1.00 0.00 H new ATOM 0 HD12 LEU A 49 9.071 3.182 -2.514 1.00 0.00 H new ATOM 0 HD13 LEU A 49 8.348 1.612 -2.937 1.00 0.00 H new ATOM 0 HD21 LEU A 49 8.940 1.830 -5.965 1.00 0.00 H new ATOM 0 HD22 LEU A 49 7.366 1.311 -5.317 1.00 0.00 H new ATOM 0 HD23 LEU A 49 7.454 2.684 -6.446 1.00 0.00 H new ATOM 625 N LYS A 50 6.772 6.848 -3.968 1.00 0.00 N ATOM 626 CA LYS A 50 7.319 8.099 -4.493 1.00 0.00 C ATOM 627 C LYS A 50 8.045 8.862 -3.391 1.00 0.00 C ATOM 628 O LYS A 50 9.179 9.312 -3.570 1.00 0.00 O ATOM 629 CB LYS A 50 6.190 8.960 -5.075 1.00 0.00 C ATOM 630 CG LYS A 50 6.658 10.216 -5.805 1.00 0.00 C ATOM 631 CD LYS A 50 5.474 11.035 -6.320 1.00 0.00 C ATOM 632 CE LYS A 50 4.567 10.218 -7.237 1.00 0.00 C ATOM 633 NZ LYS A 50 3.378 10.994 -7.682 1.00 0.00 N ATOM 0 H LYS A 50 5.770 6.736 -4.121 1.00 0.00 H new ATOM 0 HA LYS A 50 8.032 7.867 -5.284 1.00 0.00 H new ATOM 0 HB2 LYS A 50 5.606 8.351 -5.765 1.00 0.00 H new ATOM 0 HB3 LYS A 50 5.522 9.254 -4.266 1.00 0.00 H new ATOM 0 HG2 LYS A 50 7.260 10.827 -5.132 1.00 0.00 H new ATOM 0 HG3 LYS A 50 7.299 9.936 -6.640 1.00 0.00 H new ATOM 0 HD2 LYS A 50 4.895 11.406 -5.474 1.00 0.00 H new ATOM 0 HD3 LYS A 50 5.844 11.907 -6.860 1.00 0.00 H new ATOM 0 HE2 LYS A 50 5.133 9.891 -8.109 1.00 0.00 H new ATOM 0 HE3 LYS A 50 4.239 9.319 -6.715 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 2.789 10.402 -8.302 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 2.823 11.285 -6.852 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 3.690 11.838 -8.203 1.00 0.00 H new ATOM 647 N GLU A 51 7.384 8.988 -2.244 1.00 0.00 N ATOM 648 CA GLU A 51 7.971 9.645 -1.084 1.00 0.00 C ATOM 649 C GLU A 51 9.111 8.798 -0.518 1.00 0.00 C ATOM 650 O GLU A 51 10.179 9.317 -0.183 1.00 0.00 O ATOM 651 CB GLU A 51 6.901 9.890 -0.013 1.00 0.00 C ATOM 652 CG GLU A 51 5.804 10.855 -0.448 1.00 0.00 C ATOM 653 CD GLU A 51 4.771 11.108 0.642 1.00 0.00 C ATOM 654 OE1 GLU A 51 5.146 11.649 1.708 1.00 0.00 O ATOM 655 OE2 GLU A 51 3.584 10.756 0.445 1.00 0.00 O ATOM 0 H GLU A 51 6.437 8.641 -2.094 1.00 0.00 H new ATOM 0 HA GLU A 51 8.376 10.608 -1.394 1.00 0.00 H new ATOM 0 HB2 GLU A 51 6.447 8.937 0.258 1.00 0.00 H new ATOM 0 HB3 GLU A 51 7.381 10.281 0.884 1.00 0.00 H new ATOM 0 HG2 GLU A 51 6.256 11.803 -0.740 1.00 0.00 H new ATOM 0 HG3 GLU A 51 5.304 10.455 -1.330 1.00 0.00 H new ATOM 662 N GLY A 52 8.876 7.492 -0.421 1.00 0.00 N ATOM 663 CA GLY A 52 9.900 6.574 0.059 1.00 0.00 C ATOM 664 C GLY A 52 10.092 6.639 1.564 1.00 0.00 C ATOM 665 O GLY A 52 11.124 6.206 2.085 1.00 0.00 O ATOM 0 H GLY A 52 7.991 7.050 -0.667 1.00 0.00 H new ATOM 0 HA2 GLY A 52 9.631 5.557 -0.224 1.00 0.00 H new ATOM 0 HA3 GLY A 52 10.845 6.802 -0.433 1.00 0.00 H new ATOM 669 N TYR A 53 9.100 7.181 2.263 1.00 0.00 N ATOM 670 CA TYR A 53 9.140 7.271 3.723 1.00 0.00 C ATOM 671 C TYR A 53 8.776 5.920 4.342 1.00 0.00 C ATOM 672 O TYR A 53 8.448 4.971 3.622 1.00 0.00 O ATOM 673 CB TYR A 53 8.184 8.371 4.224 1.00 0.00 C ATOM 674 CG TYR A 53 6.708 8.052 4.040 1.00 0.00 C ATOM 675 CD1 TYR A 53 6.124 8.051 2.779 1.00 0.00 C ATOM 676 CD2 TYR A 53 5.902 7.746 5.133 1.00 0.00 C ATOM 677 CE1 TYR A 53 4.784 7.758 2.612 1.00 0.00 C ATOM 678 CE2 TYR A 53 4.563 7.450 4.975 1.00 0.00 C ATOM 679 CZ TYR A 53 4.008 7.457 3.712 1.00 0.00 C ATOM 680 OH TYR A 53 2.669 7.165 3.550 1.00 0.00 O ATOM 0 H TYR A 53 8.255 7.567 1.842 1.00 0.00 H new ATOM 0 HA TYR A 53 10.152 7.535 4.029 1.00 0.00 H new ATOM 0 HB2 TYR A 53 8.376 8.548 5.282 1.00 0.00 H new ATOM 0 HB3 TYR A 53 8.411 9.299 3.699 1.00 0.00 H new ATOM 0 HD1 TYR A 53 6.728 8.283 1.914 1.00 0.00 H new ATOM 0 HD2 TYR A 53 6.333 7.740 6.123 1.00 0.00 H new ATOM 0 HE1 TYR A 53 4.346 7.765 1.625 1.00 0.00 H new ATOM 0 HE2 TYR A 53 3.954 7.214 5.835 1.00 0.00 H new ATOM 0 HH TYR A 53 2.486 6.981 2.605 1.00 0.00 H new ATOM 690 N ARG A 54 8.833 5.834 5.669 1.00 0.00 N ATOM 691 CA ARG A 54 8.509 4.595 6.371 1.00 0.00 C ATOM 692 C ARG A 54 7.055 4.209 6.122 1.00 0.00 C ATOM 693 O ARG A 54 6.141 4.968 6.444 1.00 0.00 O ATOM 694 CB ARG A 54 8.759 4.733 7.880 1.00 0.00 C ATOM 695 CG ARG A 54 10.208 5.040 8.244 1.00 0.00 C ATOM 696 CD ARG A 54 10.410 5.089 9.754 1.00 0.00 C ATOM 697 NE ARG A 54 10.148 3.793 10.388 1.00 0.00 N ATOM 698 CZ ARG A 54 9.848 3.631 11.678 1.00 0.00 C ATOM 699 NH1 ARG A 54 9.705 4.685 12.472 1.00 0.00 N ATOM 700 NH2 ARG A 54 9.675 2.410 12.164 1.00 0.00 N ATOM 0 H ARG A 54 9.100 6.607 6.279 1.00 0.00 H new ATOM 0 HA ARG A 54 9.160 3.811 5.984 1.00 0.00 H new ATOM 0 HB2 ARG A 54 8.121 5.525 8.272 1.00 0.00 H new ATOM 0 HB3 ARG A 54 8.459 3.808 8.373 1.00 0.00 H new ATOM 0 HG2 ARG A 54 10.860 4.280 7.814 1.00 0.00 H new ATOM 0 HG3 ARG A 54 10.499 5.995 7.806 1.00 0.00 H new ATOM 0 HD2 ARG A 54 11.432 5.399 9.973 1.00 0.00 H new ATOM 0 HD3 ARG A 54 9.749 5.842 10.183 1.00 0.00 H new ATOM 0 HE ARG A 54 10.199 2.959 9.803 1.00 0.00 H new ATOM 0 HH11 ARG A 54 9.824 5.626 12.097 1.00 0.00 H new ATOM 0 HH12 ARG A 54 9.476 4.554 13.457 1.00 0.00 H new ATOM 0 HH21 ARG A 54 9.771 1.599 11.553 1.00 0.00 H new ATOM 0 HH22 ARG A 54 9.446 2.281 13.149 1.00 0.00 H new ATOM 714 N CYS A 55 6.854 3.037 5.529 1.00 0.00 N ATOM 715 CA CYS A 55 5.515 2.522 5.258 1.00 0.00 C ATOM 716 C CYS A 55 4.637 2.552 6.513 1.00 0.00 C ATOM 717 O CYS A 55 4.888 1.809 7.463 1.00 0.00 O ATOM 718 CB CYS A 55 5.604 1.088 4.722 1.00 0.00 C ATOM 719 SG CYS A 55 7.089 0.177 5.241 1.00 0.00 S ATOM 0 H CYS A 55 7.608 2.421 5.224 1.00 0.00 H new ATOM 0 HA CYS A 55 5.055 3.166 4.508 1.00 0.00 H new ATOM 0 HB2 CYS A 55 4.723 0.536 5.049 1.00 0.00 H new ATOM 0 HB3 CYS A 55 5.575 1.119 3.633 1.00 0.00 H new ATOM 0 HG CYS A 55 6.853 -0.433 6.365 1.00 0.00 H new ATOM 724 N PRO A 56 3.571 3.385 6.521 1.00 0.00 N ATOM 725 CA PRO A 56 2.680 3.518 7.684 1.00 0.00 C ATOM 726 C PRO A 56 1.950 2.211 7.983 1.00 0.00 C ATOM 727 O PRO A 56 1.447 1.999 9.087 1.00 0.00 O ATOM 728 CB PRO A 56 1.694 4.624 7.266 1.00 0.00 C ATOM 729 CG PRO A 56 1.739 4.631 5.775 1.00 0.00 C ATOM 730 CD PRO A 56 3.149 4.255 5.405 1.00 0.00 C ATOM 0 HA PRO A 56 3.222 3.759 8.599 1.00 0.00 H new ATOM 0 HB2 PRO A 56 0.688 4.416 7.630 1.00 0.00 H new ATOM 0 HB3 PRO A 56 1.987 5.591 7.675 1.00 0.00 H new ATOM 0 HG2 PRO A 56 1.023 3.922 5.359 1.00 0.00 H new ATOM 0 HG3 PRO A 56 1.480 5.614 5.381 1.00 0.00 H new ATOM 0 HD2 PRO A 56 3.189 3.732 4.450 1.00 0.00 H new ATOM 0 HD3 PRO A 56 3.789 5.133 5.315 1.00 0.00 H new ATOM 738 N LEU A 57 1.930 1.317 6.995 1.00 0.00 N ATOM 739 CA LEU A 57 1.288 0.020 7.145 1.00 0.00 C ATOM 740 C LEU A 57 2.164 -0.907 7.991 1.00 0.00 C ATOM 741 O LEU A 57 1.788 -2.038 8.281 1.00 0.00 O ATOM 742 CB LEU A 57 0.992 -0.614 5.776 1.00 0.00 C ATOM 743 CG LEU A 57 0.097 0.219 4.833 1.00 0.00 C ATOM 744 CD1 LEU A 57 0.903 1.288 4.097 1.00 0.00 C ATOM 745 CD2 LEU A 57 -0.638 -0.678 3.841 1.00 0.00 C ATOM 0 H LEU A 57 2.354 1.472 6.080 1.00 0.00 H new ATOM 0 HA LEU A 57 0.336 0.167 7.656 1.00 0.00 H new ATOM 0 HB2 LEU A 57 1.939 -0.806 5.272 1.00 0.00 H new ATOM 0 HB3 LEU A 57 0.516 -1.581 5.939 1.00 0.00 H new ATOM 0 HG LEU A 57 -0.644 0.726 5.451 1.00 0.00 H new ATOM 0 HD11 LEU A 57 0.242 1.856 3.442 1.00 0.00 H new ATOM 0 HD12 LEU A 57 1.361 1.961 4.821 1.00 0.00 H new ATOM 0 HD13 LEU A 57 1.682 0.811 3.502 1.00 0.00 H new ATOM 0 HD21 LEU A 57 -1.261 -0.066 3.189 1.00 0.00 H new ATOM 0 HD22 LEU A 57 0.087 -1.226 3.240 1.00 0.00 H new ATOM 0 HD23 LEU A 57 -1.266 -1.384 4.385 1.00 0.00 H new ATOM 757 N CYS A 58 3.339 -0.418 8.384 1.00 0.00 N ATOM 758 CA CYS A 58 4.186 -1.127 9.344 1.00 0.00 C ATOM 759 C CYS A 58 3.584 -0.993 10.745 1.00 0.00 C ATOM 760 O CYS A 58 3.932 -1.737 11.661 1.00 0.00 O ATOM 761 CB CYS A 58 5.630 -0.587 9.301 1.00 0.00 C ATOM 762 SG CYS A 58 6.836 -1.741 8.575 1.00 0.00 S ATOM 0 H CYS A 58 3.727 0.466 8.053 1.00 0.00 H new ATOM 0 HA CYS A 58 4.227 -2.183 9.079 1.00 0.00 H new ATOM 0 HB2 CYS A 58 5.642 0.341 8.729 1.00 0.00 H new ATOM 0 HB3 CYS A 58 5.944 -0.341 10.315 1.00 0.00 H new ATOM 0 HG CYS A 58 6.355 -2.235 7.473 1.00 0.00 H new