USER MOD reduce.3.24.130724 H: found=0, std=0, add=498, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 498 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 18 GLN : amide:sc= -2.72 K(o=-2.7,f=-10!) USER MOD Set 1.2: A 22 MET CE :methyl -137:sc= 0 (180deg=-0.0452) USER MOD Set 2.1: A 9 ASN : amide:sc= -0.0747 X(o=-0.075,f=-0.2) USER MOD Set 2.2: A 12 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 8 MET CE :methyl -151:sc= -0.253 (180deg=-0.984) USER MOD Single : A 15 SER OG : rot 50:sc= 0.887 USER MOD Single : A 21 LYS NZ :NH3+ 155:sc= 1.16 (180deg=0.492) USER MOD Single : A 24 GLN :FLIP amide:sc= 0 F(o=-1.9!,f=0) USER MOD Single : A 26 ASN : amide:sc= 0.523 K(o=0.52,f=-0.17) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 30 HIS : no HD1:sc=-0.00597 X(o=-0.006,f=0) USER MOD Single : A 31 ASN : amide:sc= -2.34 X(o=-2.3,f=-2.7!) USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 35 SER OG : rot 60:sc= 0.855 USER MOD Single : A 36 LYS NZ :NH3+ 174:sc=-0.00162 (180deg=-0.0866) USER MOD Single : A 43 LYS NZ :NH3+ -174:sc= 0 (180deg=-0.0299) USER MOD Single : A 46 SER OG : rot 180:sc= 0 USER MOD Single : A 48 THR OG1 : rot -84:sc= 1.02 USER MOD Single : A 50 LYS NZ :NH3+ -127:sc= 0.776 (180deg=-0.533!) USER MOD Single : A 58 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 64 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 112 N PRO A 7 -11.779 5.799 -10.259 1.00 0.00 N ATOM 113 CA PRO A 7 -11.784 6.248 -8.866 1.00 0.00 C ATOM 114 C PRO A 7 -13.051 5.783 -8.152 1.00 0.00 C ATOM 115 O PRO A 7 -14.127 6.359 -8.327 1.00 0.00 O ATOM 116 CB PRO A 7 -11.734 7.778 -8.965 1.00 0.00 C ATOM 117 CG PRO A 7 -11.304 8.066 -10.367 1.00 0.00 C ATOM 118 CD PRO A 7 -11.820 6.928 -11.198 1.00 0.00 C ATOM 0 HA PRO A 7 -10.952 5.843 -8.291 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -12.708 8.218 -8.754 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -11.032 8.197 -8.244 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -11.710 9.017 -10.712 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -10.219 8.139 -10.435 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -12.830 7.117 -11.561 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -11.195 6.750 -12.073 1.00 0.00 H new ATOM 126 N MET A 8 -12.919 4.720 -7.375 1.00 0.00 N ATOM 127 CA MET A 8 -14.062 4.078 -6.736 1.00 0.00 C ATOM 128 C MET A 8 -14.152 4.453 -5.264 1.00 0.00 C ATOM 129 O MET A 8 -13.280 5.140 -4.737 1.00 0.00 O ATOM 130 CB MET A 8 -13.991 2.554 -6.869 1.00 0.00 C ATOM 131 CG MET A 8 -12.839 1.919 -6.103 1.00 0.00 C ATOM 132 SD MET A 8 -11.313 1.826 -7.058 1.00 0.00 S ATOM 133 CE MET A 8 -11.812 0.682 -8.341 1.00 0.00 C ATOM 0 H MET A 8 -12.023 4.278 -7.169 1.00 0.00 H new ATOM 0 HA MET A 8 -14.955 4.435 -7.248 1.00 0.00 H new ATOM 0 HB2 MET A 8 -14.929 2.125 -6.516 1.00 0.00 H new ATOM 0 HB3 MET A 8 -13.899 2.295 -7.924 1.00 0.00 H new ATOM 0 HG2 MET A 8 -12.656 2.492 -5.194 1.00 0.00 H new ATOM 0 HG3 MET A 8 -13.128 0.914 -5.794 1.00 0.00 H new ATOM 0 HE1 MET A 8 -10.943 0.124 -8.689 1.00 0.00 H new ATOM 0 HE2 MET A 8 -12.553 -0.011 -7.942 1.00 0.00 H new ATOM 0 HE3 MET A 8 -12.244 1.236 -9.174 1.00 0.00 H new ATOM 143 N ASN A 9 -15.245 4.045 -4.625 1.00 0.00 N ATOM 144 CA ASN A 9 -15.419 4.237 -3.191 1.00 0.00 C ATOM 145 C ASN A 9 -14.218 3.691 -2.416 1.00 0.00 C ATOM 146 O ASN A 9 -13.596 2.699 -2.811 1.00 0.00 O ATOM 147 CB ASN A 9 -16.712 3.568 -2.705 1.00 0.00 C ATOM 148 CG ASN A 9 -16.748 2.074 -2.967 1.00 0.00 C ATOM 149 OD1 ASN A 9 -17.180 1.625 -4.027 1.00 0.00 O ATOM 150 ND2 ASN A 9 -16.311 1.298 -1.992 1.00 0.00 N ATOM 0 H ASN A 9 -16.027 3.577 -5.082 1.00 0.00 H new ATOM 0 HA ASN A 9 -15.491 5.309 -3.005 1.00 0.00 H new ATOM 0 HB2 ASN A 9 -16.825 3.745 -1.636 1.00 0.00 H new ATOM 0 HB3 ASN A 9 -17.563 4.037 -3.198 1.00 0.00 H new ATOM 0 HD21 ASN A 9 -16.324 0.284 -2.103 1.00 0.00 H new ATOM 0 HD22 ASN A 9 -15.961 1.713 -1.128 1.00 0.00 H new ATOM 157 N ALA A 10 -13.935 4.342 -1.296 1.00 0.00 N ATOM 158 CA ALA A 10 -12.725 4.116 -0.506 1.00 0.00 C ATOM 159 C ALA A 10 -12.412 2.639 -0.228 1.00 0.00 C ATOM 160 O ALA A 10 -11.255 2.236 -0.308 1.00 0.00 O ATOM 161 CB ALA A 10 -12.836 4.878 0.804 1.00 0.00 C ATOM 0 H ALA A 10 -14.548 5.055 -0.901 1.00 0.00 H new ATOM 0 HA ALA A 10 -11.893 4.482 -1.107 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -11.937 4.714 1.398 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -12.945 5.943 0.598 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -13.706 4.525 1.358 1.00 0.00 H new ATOM 167 N PHE A 11 -13.424 1.836 0.102 1.00 0.00 N ATOM 168 CA PHE A 11 -13.184 0.440 0.495 1.00 0.00 C ATOM 169 C PHE A 11 -12.455 -0.344 -0.600 1.00 0.00 C ATOM 170 O PHE A 11 -11.473 -1.041 -0.327 1.00 0.00 O ATOM 171 CB PHE A 11 -14.489 -0.276 0.856 1.00 0.00 C ATOM 172 CG PHE A 11 -14.265 -1.651 1.429 1.00 0.00 C ATOM 173 CD1 PHE A 11 -13.742 -1.802 2.703 1.00 0.00 C ATOM 174 CD2 PHE A 11 -14.559 -2.786 0.692 1.00 0.00 C ATOM 175 CE1 PHE A 11 -13.519 -3.058 3.234 1.00 0.00 C ATOM 176 CE2 PHE A 11 -14.337 -4.048 1.217 1.00 0.00 C ATOM 177 CZ PHE A 11 -13.815 -4.183 2.491 1.00 0.00 C ATOM 0 H PHE A 11 -14.404 2.118 0.107 1.00 0.00 H new ATOM 0 HA PHE A 11 -12.546 0.475 1.378 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -15.041 0.327 1.577 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -15.112 -0.356 -0.035 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -13.505 -0.926 3.289 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -14.966 -2.686 -0.303 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -13.113 -3.159 4.230 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -14.571 -4.926 0.633 1.00 0.00 H new ATOM 0 HZ PHE A 11 -13.640 -5.166 2.903 1.00 0.00 H new ATOM 187 N MET A 12 -12.929 -0.230 -1.838 1.00 0.00 N ATOM 188 CA MET A 12 -12.298 -0.928 -2.957 1.00 0.00 C ATOM 189 C MET A 12 -10.906 -0.359 -3.195 1.00 0.00 C ATOM 190 O MET A 12 -9.953 -1.092 -3.482 1.00 0.00 O ATOM 191 CB MET A 12 -13.129 -0.790 -4.236 1.00 0.00 C ATOM 192 CG MET A 12 -14.541 -1.338 -4.130 1.00 0.00 C ATOM 193 SD MET A 12 -15.473 -1.132 -5.661 1.00 0.00 S ATOM 194 CE MET A 12 -17.069 -1.785 -5.176 1.00 0.00 C ATOM 0 H MET A 12 -13.741 0.334 -2.092 1.00 0.00 H new ATOM 0 HA MET A 12 -12.231 -1.986 -2.703 1.00 0.00 H new ATOM 0 HB2 MET A 12 -13.181 0.264 -4.509 1.00 0.00 H new ATOM 0 HB3 MET A 12 -12.613 -1.304 -5.047 1.00 0.00 H new ATOM 0 HG2 MET A 12 -14.499 -2.396 -3.873 1.00 0.00 H new ATOM 0 HG3 MET A 12 -15.064 -0.833 -3.318 1.00 0.00 H new ATOM 0 HE1 MET A 12 -17.758 -1.726 -6.019 1.00 0.00 H new ATOM 0 HE2 MET A 12 -16.959 -2.825 -4.870 1.00 0.00 H new ATOM 0 HE3 MET A 12 -17.463 -1.202 -4.344 1.00 0.00 H new ATOM 204 N VAL A 13 -10.807 0.956 -3.053 1.00 0.00 N ATOM 205 CA VAL A 13 -9.551 1.674 -3.193 1.00 0.00 C ATOM 206 C VAL A 13 -8.526 1.143 -2.217 1.00 0.00 C ATOM 207 O VAL A 13 -7.388 0.895 -2.578 1.00 0.00 O ATOM 208 CB VAL A 13 -9.724 3.183 -2.934 1.00 0.00 C ATOM 209 CG1 VAL A 13 -8.381 3.890 -2.980 1.00 0.00 C ATOM 210 CG2 VAL A 13 -10.680 3.795 -3.937 1.00 0.00 C ATOM 0 H VAL A 13 -11.602 1.557 -2.836 1.00 0.00 H new ATOM 0 HA VAL A 13 -9.215 1.523 -4.219 1.00 0.00 H new ATOM 0 HB VAL A 13 -10.147 3.310 -1.938 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -8.524 4.955 -2.795 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -7.724 3.474 -2.216 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -7.930 3.750 -3.962 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -10.787 4.861 -3.735 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -10.289 3.654 -4.945 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -11.653 3.311 -3.854 1.00 0.00 H new ATOM 220 N TRP A 14 -8.937 0.966 -0.978 1.00 0.00 N ATOM 221 CA TRP A 14 -8.032 0.486 0.042 1.00 0.00 C ATOM 222 C TRP A 14 -7.647 -0.962 -0.223 1.00 0.00 C ATOM 223 O TRP A 14 -6.579 -1.399 0.160 1.00 0.00 O ATOM 224 CB TRP A 14 -8.641 0.631 1.429 1.00 0.00 C ATOM 225 CG TRP A 14 -7.668 1.174 2.432 1.00 0.00 C ATOM 226 CD1 TRP A 14 -6.812 2.219 2.248 1.00 0.00 C ATOM 227 CD2 TRP A 14 -7.468 0.722 3.775 1.00 0.00 C ATOM 228 NE1 TRP A 14 -6.082 2.437 3.387 1.00 0.00 N ATOM 229 CE2 TRP A 14 -6.465 1.533 4.341 1.00 0.00 C ATOM 230 CE3 TRP A 14 -8.032 -0.289 4.556 1.00 0.00 C ATOM 231 CZ2 TRP A 14 -6.019 1.360 5.648 1.00 0.00 C ATOM 232 CZ3 TRP A 14 -7.589 -0.457 5.851 1.00 0.00 C ATOM 233 CH2 TRP A 14 -6.591 0.364 6.386 1.00 0.00 C ATOM 0 H TRP A 14 -9.888 1.147 -0.656 1.00 0.00 H new ATOM 0 HA TRP A 14 -7.130 1.097 0.005 1.00 0.00 H new ATOM 0 HB2 TRP A 14 -9.507 1.291 1.374 1.00 0.00 H new ATOM 0 HB3 TRP A 14 -9.001 -0.341 1.767 1.00 0.00 H new ATOM 0 HD1 TRP A 14 -6.722 2.792 1.337 1.00 0.00 H new ATOM 0 HE1 TRP A 14 -5.369 3.156 3.505 1.00 0.00 H new ATOM 0 HE3 TRP A 14 -8.803 -0.929 4.152 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 -5.248 1.991 6.064 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 -8.020 -1.236 6.463 1.00 0.00 H new ATOM 0 HH2 TRP A 14 -6.266 0.207 7.404 1.00 0.00 H new ATOM 244 N SER A 15 -8.501 -1.713 -0.888 1.00 0.00 N ATOM 245 CA SER A 15 -8.162 -3.086 -1.184 1.00 0.00 C ATOM 246 C SER A 15 -6.995 -3.133 -2.175 1.00 0.00 C ATOM 247 O SER A 15 -5.894 -3.595 -1.842 1.00 0.00 O ATOM 248 CB SER A 15 -9.381 -3.818 -1.753 1.00 0.00 C ATOM 249 OG SER A 15 -9.096 -5.183 -1.995 1.00 0.00 O ATOM 0 H SER A 15 -9.413 -1.405 -1.226 1.00 0.00 H new ATOM 0 HA SER A 15 -7.858 -3.585 -0.264 1.00 0.00 H new ATOM 0 HB2 SER A 15 -10.215 -3.737 -1.055 1.00 0.00 H new ATOM 0 HB3 SER A 15 -9.694 -3.340 -2.681 1.00 0.00 H new ATOM 0 HG SER A 15 -8.684 -5.578 -1.198 1.00 0.00 H new ATOM 255 N ARG A 16 -7.209 -2.579 -3.364 1.00 0.00 N ATOM 256 CA ARG A 16 -6.197 -2.663 -4.414 1.00 0.00 C ATOM 257 C ARG A 16 -5.101 -1.620 -4.227 1.00 0.00 C ATOM 258 O ARG A 16 -3.943 -1.862 -4.548 1.00 0.00 O ATOM 259 CB ARG A 16 -6.824 -2.557 -5.810 1.00 0.00 C ATOM 260 CG ARG A 16 -7.760 -1.371 -6.002 1.00 0.00 C ATOM 261 CD ARG A 16 -8.342 -1.361 -7.409 1.00 0.00 C ATOM 262 NE ARG A 16 -9.002 -2.630 -7.730 1.00 0.00 N ATOM 263 CZ ARG A 16 -8.937 -3.231 -8.922 1.00 0.00 C ATOM 264 NH1 ARG A 16 -8.260 -2.672 -9.919 1.00 0.00 N ATOM 265 NH2 ARG A 16 -9.548 -4.396 -9.113 1.00 0.00 N ATOM 0 H ARG A 16 -8.057 -2.076 -3.623 1.00 0.00 H new ATOM 0 HA ARG A 16 -5.733 -3.646 -4.331 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -6.024 -2.494 -6.548 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -7.376 -3.474 -6.016 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -8.567 -1.417 -5.271 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -7.219 -0.442 -5.821 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -9.058 -0.544 -7.501 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -7.547 -1.171 -8.131 1.00 0.00 H new ATOM 0 HE ARG A 16 -9.546 -3.084 -6.996 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -7.787 -1.780 -9.777 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -8.214 -3.135 -10.827 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -10.066 -4.831 -8.350 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -9.498 -4.855 -10.023 1.00 0.00 H new ATOM 279 N GLY A 17 -5.476 -0.471 -3.696 1.00 0.00 N ATOM 280 CA GLY A 17 -4.549 0.629 -3.554 1.00 0.00 C ATOM 281 C GLY A 17 -3.662 0.509 -2.335 1.00 0.00 C ATOM 282 O GLY A 17 -2.471 0.809 -2.406 1.00 0.00 O ATOM 0 H GLY A 17 -6.418 -0.278 -3.356 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -3.924 0.686 -4.445 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -5.109 1.562 -3.497 1.00 0.00 H new ATOM 286 N GLN A 18 -4.228 0.091 -1.208 1.00 0.00 N ATOM 287 CA GLN A 18 -3.439 -0.059 0.009 1.00 0.00 C ATOM 288 C GLN A 18 -2.475 -1.218 -0.157 1.00 0.00 C ATOM 289 O GLN A 18 -1.318 -1.129 0.249 1.00 0.00 O ATOM 290 CB GLN A 18 -4.341 -0.261 1.228 1.00 0.00 C ATOM 291 CG GLN A 18 -3.624 -0.284 2.565 1.00 0.00 C ATOM 292 CD GLN A 18 -2.879 0.999 2.857 1.00 0.00 C ATOM 293 OE1 GLN A 18 -1.891 0.993 3.581 1.00 0.00 O ATOM 294 NE2 GLN A 18 -3.340 2.102 2.293 1.00 0.00 N ATOM 0 H GLN A 18 -5.215 -0.147 -1.112 1.00 0.00 H new ATOM 0 HA GLN A 18 -2.869 0.854 0.179 1.00 0.00 H new ATOM 0 HB2 GLN A 18 -5.084 0.536 1.246 1.00 0.00 H new ATOM 0 HB3 GLN A 18 -4.882 -1.199 1.108 1.00 0.00 H new ATOM 0 HG2 GLN A 18 -4.350 -0.465 3.358 1.00 0.00 H new ATOM 0 HG3 GLN A 18 -2.922 -1.117 2.580 1.00 0.00 H new ATOM 0 HE21 GLN A 18 -4.166 2.063 1.696 1.00 0.00 H new ATOM 0 HE22 GLN A 18 -2.869 2.992 2.454 1.00 0.00 H new ATOM 303 N ARG A 19 -2.937 -2.298 -0.790 1.00 0.00 N ATOM 304 CA ARG A 19 -2.031 -3.378 -1.146 1.00 0.00 C ATOM 305 C ARG A 19 -0.980 -2.874 -2.138 1.00 0.00 C ATOM 306 O ARG A 19 0.161 -3.329 -2.126 1.00 0.00 O ATOM 307 CB ARG A 19 -2.795 -4.581 -1.703 1.00 0.00 C ATOM 308 CG ARG A 19 -3.433 -5.432 -0.615 1.00 0.00 C ATOM 309 CD ARG A 19 -4.062 -6.697 -1.177 1.00 0.00 C ATOM 310 NE ARG A 19 -5.380 -6.461 -1.773 1.00 0.00 N ATOM 311 CZ ARG A 19 -6.113 -7.417 -2.353 1.00 0.00 C ATOM 312 NH1 ARG A 19 -5.611 -8.637 -2.512 1.00 0.00 N ATOM 313 NH2 ARG A 19 -7.341 -7.154 -2.784 1.00 0.00 N ATOM 0 H ARG A 19 -3.910 -2.442 -1.059 1.00 0.00 H new ATOM 0 HA ARG A 19 -1.519 -3.714 -0.244 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -3.570 -4.229 -2.384 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -2.114 -5.199 -2.288 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -2.679 -5.700 0.125 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -4.194 -4.848 -0.097 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -3.399 -7.123 -1.930 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -4.156 -7.435 -0.381 1.00 0.00 H new ATOM 0 HE ARG A 19 -5.759 -5.515 -1.744 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -4.665 -8.845 -2.191 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -6.171 -9.365 -2.955 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -7.731 -6.218 -2.674 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -7.895 -7.888 -3.226 1.00 0.00 H new ATOM 327 N ARG A 20 -1.366 -1.916 -2.978 1.00 0.00 N ATOM 328 CA ARG A 20 -0.429 -1.279 -3.899 1.00 0.00 C ATOM 329 C ARG A 20 0.645 -0.495 -3.143 1.00 0.00 C ATOM 330 O ARG A 20 1.834 -0.754 -3.313 1.00 0.00 O ATOM 331 CB ARG A 20 -1.176 -0.362 -4.884 1.00 0.00 C ATOM 332 CG ARG A 20 -0.299 0.682 -5.572 1.00 0.00 C ATOM 333 CD ARG A 20 -0.455 2.051 -4.921 1.00 0.00 C ATOM 334 NE ARG A 20 0.621 2.972 -5.287 1.00 0.00 N ATOM 335 CZ ARG A 20 0.926 4.071 -4.590 1.00 0.00 C ATOM 336 NH1 ARG A 20 0.195 4.419 -3.534 1.00 0.00 N ATOM 337 NH2 ARG A 20 1.945 4.833 -4.960 1.00 0.00 N ATOM 0 H ARG A 20 -2.321 -1.564 -3.039 1.00 0.00 H new ATOM 0 HA ARG A 20 0.068 -2.066 -4.467 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -1.649 -0.980 -5.647 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -1.975 0.150 -4.348 1.00 0.00 H new ATOM 0 HG2 ARG A 20 0.745 0.371 -5.525 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -0.566 0.746 -6.627 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -1.413 2.482 -5.214 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -0.476 1.934 -3.837 1.00 0.00 H new ATOM 0 HE ARG A 20 1.170 2.764 -6.121 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -0.601 3.846 -3.254 1.00 0.00 H new ATOM 0 HH12 ARG A 20 0.431 5.258 -3.005 1.00 0.00 H new ATOM 0 HH21 ARG A 20 2.499 4.582 -5.779 1.00 0.00 H new ATOM 0 HH22 ARG A 20 2.175 5.671 -4.426 1.00 0.00 H new ATOM 351 N LYS A 21 0.232 0.466 -2.314 1.00 0.00 N ATOM 352 CA LYS A 21 1.191 1.296 -1.590 1.00 0.00 C ATOM 353 C LYS A 21 2.053 0.451 -0.642 1.00 0.00 C ATOM 354 O LYS A 21 3.234 0.736 -0.456 1.00 0.00 O ATOM 355 CB LYS A 21 0.473 2.436 -0.849 1.00 0.00 C ATOM 356 CG LYS A 21 0.032 2.113 0.567 1.00 0.00 C ATOM 357 CD LYS A 21 0.975 2.732 1.589 1.00 0.00 C ATOM 358 CE LYS A 21 0.526 2.441 3.008 1.00 0.00 C ATOM 359 NZ LYS A 21 1.395 3.093 4.018 1.00 0.00 N ATOM 0 H LYS A 21 -0.747 0.685 -2.130 1.00 0.00 H new ATOM 0 HA LYS A 21 1.866 1.750 -2.316 1.00 0.00 H new ATOM 0 HB2 LYS A 21 1.136 3.301 -0.817 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -0.404 2.728 -1.427 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -0.980 2.484 0.730 1.00 0.00 H new ATOM 0 HG3 LYS A 21 0.001 1.032 0.704 1.00 0.00 H new ATOM 0 HD2 LYS A 21 1.982 2.344 1.438 1.00 0.00 H new ATOM 0 HD3 LYS A 21 1.023 3.810 1.435 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -0.500 2.784 3.139 1.00 0.00 H new ATOM 0 HE3 LYS A 21 0.526 1.364 3.173 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 0.858 3.237 4.897 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 2.218 2.487 4.210 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 1.719 4.012 3.656 1.00 0.00 H new ATOM 373 N MET A 22 1.471 -0.603 -0.070 1.00 0.00 N ATOM 374 CA MET A 22 2.220 -1.519 0.786 1.00 0.00 C ATOM 375 C MET A 22 3.223 -2.326 -0.026 1.00 0.00 C ATOM 376 O MET A 22 4.284 -2.678 0.471 1.00 0.00 O ATOM 377 CB MET A 22 1.287 -2.461 1.547 1.00 0.00 C ATOM 378 CG MET A 22 0.568 -1.799 2.710 1.00 0.00 C ATOM 379 SD MET A 22 -0.416 -2.966 3.669 1.00 0.00 S ATOM 380 CE MET A 22 -1.083 -1.893 4.941 1.00 0.00 C ATOM 0 H MET A 22 0.486 -0.842 -0.184 1.00 0.00 H new ATOM 0 HA MET A 22 2.762 -0.913 1.512 1.00 0.00 H new ATOM 0 HB2 MET A 22 0.547 -2.863 0.855 1.00 0.00 H new ATOM 0 HB3 MET A 22 1.865 -3.306 1.922 1.00 0.00 H new ATOM 0 HG2 MET A 22 1.301 -1.324 3.363 1.00 0.00 H new ATOM 0 HG3 MET A 22 -0.080 -1.009 2.330 1.00 0.00 H new ATOM 0 HE1 MET A 22 -1.026 -2.395 5.907 1.00 0.00 H new ATOM 0 HE2 MET A 22 -0.506 -0.969 4.977 1.00 0.00 H new ATOM 0 HE3 MET A 22 -2.124 -1.662 4.713 1.00 0.00 H new ATOM 390 N ALA A 23 2.894 -2.608 -1.281 1.00 0.00 N ATOM 391 CA ALA A 23 3.817 -3.306 -2.168 1.00 0.00 C ATOM 392 C ALA A 23 4.991 -2.403 -2.529 1.00 0.00 C ATOM 393 O ALA A 23 6.071 -2.876 -2.868 1.00 0.00 O ATOM 394 CB ALA A 23 3.104 -3.776 -3.426 1.00 0.00 C ATOM 0 H ALA A 23 1.999 -2.365 -1.706 1.00 0.00 H new ATOM 0 HA ALA A 23 4.199 -4.182 -1.644 1.00 0.00 H new ATOM 0 HB1 ALA A 23 3.812 -4.294 -4.073 1.00 0.00 H new ATOM 0 HB2 ALA A 23 2.296 -4.456 -3.154 1.00 0.00 H new ATOM 0 HB3 ALA A 23 2.692 -2.916 -3.954 1.00 0.00 H new ATOM 400 N GLN A 24 4.765 -1.096 -2.455 1.00 0.00 N ATOM 401 CA GLN A 24 5.815 -0.120 -2.714 1.00 0.00 C ATOM 402 C GLN A 24 6.707 0.036 -1.483 1.00 0.00 C ATOM 403 O GLN A 24 7.902 0.307 -1.599 1.00 0.00 O ATOM 404 CB GLN A 24 5.203 1.238 -3.079 1.00 0.00 C ATOM 405 CG GLN A 24 4.208 1.190 -4.234 1.00 0.00 C ATOM 406 CD GLN A 24 4.847 1.322 -5.609 1.00 0.00 C ATOM 407 OE1 GLN A 24 6.091 0.899 -5.749 1.00 0.00 O flip ATOM 408 NE2 GLN A 24 4.220 1.823 -6.543 1.00 0.00 N flip ATOM 0 H GLN A 24 3.861 -0.688 -2.217 1.00 0.00 H new ATOM 0 HA GLN A 24 6.417 -0.476 -3.550 1.00 0.00 H new ATOM 0 HB2 GLN A 24 4.702 1.645 -2.201 1.00 0.00 H new ATOM 0 HB3 GLN A 24 6.007 1.928 -3.336 1.00 0.00 H new ATOM 0 HG2 GLN A 24 3.660 0.249 -4.189 1.00 0.00 H new ATOM 0 HG3 GLN A 24 3.479 1.990 -4.105 1.00 0.00 H new ATOM 0 HE21 GLN A 24 3.261 2.140 -6.402 1.00 0.00 H new ATOM 0 HE22 GLN A 24 4.660 1.921 -7.458 1.00 0.00 H new ATOM 417 N GLU A 25 6.111 -0.145 -0.310 1.00 0.00 N ATOM 418 CA GLU A 25 6.813 0.039 0.956 1.00 0.00 C ATOM 419 C GLU A 25 7.487 -1.253 1.423 1.00 0.00 C ATOM 420 O GLU A 25 8.663 -1.260 1.786 1.00 0.00 O ATOM 421 CB GLU A 25 5.833 0.526 2.026 1.00 0.00 C ATOM 422 CG GLU A 25 5.275 1.915 1.764 1.00 0.00 C ATOM 423 CD GLU A 25 4.381 2.403 2.884 1.00 0.00 C ATOM 424 OE1 GLU A 25 3.561 1.611 3.389 1.00 0.00 O ATOM 425 OE2 GLU A 25 4.496 3.585 3.276 1.00 0.00 O ATOM 0 H GLU A 25 5.134 -0.422 -0.209 1.00 0.00 H new ATOM 0 HA GLU A 25 7.592 0.785 0.800 1.00 0.00 H new ATOM 0 HB2 GLU A 25 5.006 -0.180 2.095 1.00 0.00 H new ATOM 0 HB3 GLU A 25 6.336 0.524 2.993 1.00 0.00 H new ATOM 0 HG2 GLU A 25 6.100 2.615 1.631 1.00 0.00 H new ATOM 0 HG3 GLU A 25 4.711 1.906 0.831 1.00 0.00 H new ATOM 432 N ASN A 26 6.733 -2.340 1.415 1.00 0.00 N ATOM 433 CA ASN A 26 7.226 -3.632 1.880 1.00 0.00 C ATOM 434 C ASN A 26 6.578 -4.777 1.100 1.00 0.00 C ATOM 435 O ASN A 26 5.544 -5.317 1.493 1.00 0.00 O ATOM 436 CB ASN A 26 7.021 -3.798 3.400 1.00 0.00 C ATOM 437 CG ASN A 26 5.685 -3.272 3.927 1.00 0.00 C ATOM 438 OD1 ASN A 26 5.628 -2.710 5.023 1.00 0.00 O ATOM 439 ND2 ASN A 26 4.604 -3.479 3.192 1.00 0.00 N ATOM 0 H ASN A 26 5.767 -2.355 1.088 1.00 0.00 H new ATOM 0 HA ASN A 26 8.299 -3.667 1.692 1.00 0.00 H new ATOM 0 HB2 ASN A 26 7.104 -4.856 3.650 1.00 0.00 H new ATOM 0 HB3 ASN A 26 7.829 -3.283 3.920 1.00 0.00 H new ATOM 0 HD21 ASN A 26 3.692 -3.171 3.528 1.00 0.00 H new ATOM 0 HD22 ASN A 26 4.683 -3.947 2.289 1.00 0.00 H new ATOM 446 N PRO A 27 7.178 -5.141 -0.043 1.00 0.00 N ATOM 447 CA PRO A 27 6.613 -6.136 -0.968 1.00 0.00 C ATOM 448 C PRO A 27 6.612 -7.562 -0.417 1.00 0.00 C ATOM 449 O PRO A 27 6.086 -8.474 -1.053 1.00 0.00 O ATOM 450 CB PRO A 27 7.529 -6.059 -2.200 1.00 0.00 C ATOM 451 CG PRO A 27 8.375 -4.844 -2.010 1.00 0.00 C ATOM 452 CD PRO A 27 8.459 -4.616 -0.530 1.00 0.00 C ATOM 0 HA PRO A 27 5.565 -5.915 -1.169 1.00 0.00 H new ATOM 0 HB2 PRO A 27 8.145 -6.954 -2.284 1.00 0.00 H new ATOM 0 HB3 PRO A 27 6.944 -5.987 -3.117 1.00 0.00 H new ATOM 0 HG2 PRO A 27 9.367 -4.990 -2.438 1.00 0.00 H new ATOM 0 HG3 PRO A 27 7.935 -3.982 -2.512 1.00 0.00 H new ATOM 0 HD2 PRO A 27 9.305 -5.142 -0.088 1.00 0.00 H new ATOM 0 HD3 PRO A 27 8.580 -3.560 -0.290 1.00 0.00 H new ATOM 460 N LYS A 28 7.189 -7.760 0.762 1.00 0.00 N ATOM 461 CA LYS A 28 7.305 -9.099 1.324 1.00 0.00 C ATOM 462 C LYS A 28 6.004 -9.523 2.010 1.00 0.00 C ATOM 463 O LYS A 28 5.880 -10.642 2.509 1.00 0.00 O ATOM 464 CB LYS A 28 8.480 -9.175 2.305 1.00 0.00 C ATOM 465 CG LYS A 28 8.889 -10.602 2.635 1.00 0.00 C ATOM 466 CD LYS A 28 10.127 -10.659 3.514 1.00 0.00 C ATOM 467 CE LYS A 28 10.612 -12.092 3.677 1.00 0.00 C ATOM 468 NZ LYS A 28 11.849 -12.177 4.494 1.00 0.00 N ATOM 0 H LYS A 28 7.580 -7.018 1.342 1.00 0.00 H new ATOM 0 HA LYS A 28 7.495 -9.791 0.504 1.00 0.00 H new ATOM 0 HB2 LYS A 28 9.334 -8.647 1.881 1.00 0.00 H new ATOM 0 HB3 LYS A 28 8.211 -8.658 3.226 1.00 0.00 H new ATOM 0 HG2 LYS A 28 8.065 -11.106 3.139 1.00 0.00 H new ATOM 0 HG3 LYS A 28 9.078 -11.147 1.710 1.00 0.00 H new ATOM 0 HD2 LYS A 28 10.918 -10.051 3.075 1.00 0.00 H new ATOM 0 HD3 LYS A 28 9.903 -10.233 4.492 1.00 0.00 H new ATOM 0 HE2 LYS A 28 9.828 -12.688 4.145 1.00 0.00 H new ATOM 0 HE3 LYS A 28 10.798 -12.525 2.694 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 12.142 -13.171 4.578 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 12.606 -11.631 4.036 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 11.667 -11.789 5.441 1.00 0.00 H new ATOM 482 N MET A 29 5.034 -8.623 2.039 1.00 0.00 N ATOM 483 CA MET A 29 3.728 -8.944 2.585 1.00 0.00 C ATOM 484 C MET A 29 2.866 -9.584 1.506 1.00 0.00 C ATOM 485 O MET A 29 2.627 -8.993 0.454 1.00 0.00 O ATOM 486 CB MET A 29 3.056 -7.695 3.165 1.00 0.00 C ATOM 487 CG MET A 29 3.645 -7.249 4.499 1.00 0.00 C ATOM 488 SD MET A 29 5.398 -6.821 4.396 1.00 0.00 S ATOM 489 CE MET A 29 5.794 -6.550 6.120 1.00 0.00 C ATOM 0 H MET A 29 5.127 -7.668 1.692 1.00 0.00 H new ATOM 0 HA MET A 29 3.849 -9.656 3.402 1.00 0.00 H new ATOM 0 HB2 MET A 29 3.144 -6.879 2.448 1.00 0.00 H new ATOM 0 HB3 MET A 29 1.992 -7.892 3.295 1.00 0.00 H new ATOM 0 HG2 MET A 29 3.088 -6.386 4.864 1.00 0.00 H new ATOM 0 HG3 MET A 29 3.515 -8.046 5.231 1.00 0.00 H new ATOM 0 HE1 MET A 29 6.845 -6.278 6.213 1.00 0.00 H new ATOM 0 HE2 MET A 29 5.174 -5.744 6.513 1.00 0.00 H new ATOM 0 HE3 MET A 29 5.604 -7.463 6.685 1.00 0.00 H new ATOM 499 N HIS A 30 2.385 -10.792 1.783 1.00 0.00 N ATOM 500 CA HIS A 30 1.779 -11.640 0.754 1.00 0.00 C ATOM 501 C HIS A 30 0.304 -11.315 0.520 1.00 0.00 C ATOM 502 O HIS A 30 -0.425 -12.119 -0.063 1.00 0.00 O ATOM 503 CB HIS A 30 1.954 -13.125 1.109 1.00 0.00 C ATOM 504 CG HIS A 30 3.366 -13.615 0.959 1.00 0.00 C ATOM 505 ND1 HIS A 30 3.730 -14.942 1.081 1.00 0.00 N ATOM 506 CD2 HIS A 30 4.509 -12.942 0.686 1.00 0.00 C ATOM 507 CE1 HIS A 30 5.033 -15.058 0.894 1.00 0.00 C ATOM 508 NE2 HIS A 30 5.528 -13.859 0.651 1.00 0.00 N ATOM 0 H HIS A 30 2.402 -11.209 2.714 1.00 0.00 H new ATOM 0 HA HIS A 30 2.302 -11.431 -0.179 1.00 0.00 H new ATOM 0 HB2 HIS A 30 1.630 -13.285 2.137 1.00 0.00 H new ATOM 0 HB3 HIS A 30 1.301 -13.722 0.472 1.00 0.00 H new ATOM 0 HD2 HIS A 30 4.601 -11.878 0.525 1.00 0.00 H new ATOM 0 HE1 HIS A 30 5.597 -15.978 0.933 1.00 0.00 H new ATOM 0 HE2 HIS A 30 6.509 -13.649 0.467 1.00 0.00 H new ATOM 517 N ASN A 31 -0.126 -10.144 0.997 1.00 0.00 N ATOM 518 CA ASN A 31 -1.442 -9.571 0.673 1.00 0.00 C ATOM 519 C ASN A 31 -2.597 -10.256 1.402 1.00 0.00 C ATOM 520 O ASN A 31 -3.561 -9.595 1.796 1.00 0.00 O ATOM 521 CB ASN A 31 -1.709 -9.584 -0.837 1.00 0.00 C ATOM 522 CG ASN A 31 -0.971 -8.491 -1.598 1.00 0.00 C ATOM 523 OD1 ASN A 31 -1.490 -7.955 -2.575 1.00 0.00 O ATOM 524 ND2 ASN A 31 0.241 -8.155 -1.171 1.00 0.00 N ATOM 0 H ASN A 31 0.430 -9.561 1.623 1.00 0.00 H new ATOM 0 HA ASN A 31 -1.399 -8.540 1.023 1.00 0.00 H new ATOM 0 HB2 ASN A 31 -1.419 -10.554 -1.240 1.00 0.00 H new ATOM 0 HB3 ASN A 31 -2.780 -9.475 -1.009 1.00 0.00 H new ATOM 0 HD21 ASN A 31 0.771 -7.432 -1.658 1.00 0.00 H new ATOM 0 HD22 ASN A 31 0.642 -8.620 -0.357 1.00 0.00 H new ATOM 531 N SER A 32 -2.515 -11.567 1.571 1.00 0.00 N ATOM 532 CA SER A 32 -3.577 -12.321 2.221 1.00 0.00 C ATOM 533 C SER A 32 -3.777 -11.864 3.666 1.00 0.00 C ATOM 534 O SER A 32 -4.898 -11.569 4.081 1.00 0.00 O ATOM 535 CB SER A 32 -3.270 -13.818 2.164 1.00 0.00 C ATOM 536 OG SER A 32 -3.173 -14.264 0.817 1.00 0.00 O ATOM 0 H SER A 32 -1.722 -12.132 1.266 1.00 0.00 H new ATOM 0 HA SER A 32 -4.507 -12.133 1.684 1.00 0.00 H new ATOM 0 HB2 SER A 32 -2.336 -14.022 2.687 1.00 0.00 H new ATOM 0 HB3 SER A 32 -4.053 -14.374 2.680 1.00 0.00 H new ATOM 0 HG SER A 32 -2.975 -15.224 0.804 1.00 0.00 H new ATOM 542 N GLU A 33 -2.688 -11.748 4.416 1.00 0.00 N ATOM 543 CA GLU A 33 -2.776 -11.322 5.806 1.00 0.00 C ATOM 544 C GLU A 33 -3.090 -9.834 5.880 1.00 0.00 C ATOM 545 O GLU A 33 -3.764 -9.375 6.802 1.00 0.00 O ATOM 546 CB GLU A 33 -1.495 -11.670 6.583 1.00 0.00 C ATOM 547 CG GLU A 33 -0.235 -11.778 5.729 1.00 0.00 C ATOM 548 CD GLU A 33 0.141 -10.481 5.050 1.00 0.00 C ATOM 549 OE1 GLU A 33 0.783 -9.635 5.700 1.00 0.00 O ATOM 550 OE2 GLU A 33 -0.214 -10.307 3.867 1.00 0.00 O ATOM 0 H GLU A 33 -1.742 -11.941 4.088 1.00 0.00 H new ATOM 0 HA GLU A 33 -3.592 -11.866 6.282 1.00 0.00 H new ATOM 0 HB2 GLU A 33 -1.334 -10.910 7.348 1.00 0.00 H new ATOM 0 HB3 GLU A 33 -1.648 -12.617 7.101 1.00 0.00 H new ATOM 0 HG2 GLU A 33 0.594 -12.105 6.357 1.00 0.00 H new ATOM 0 HG3 GLU A 33 -0.383 -12.547 4.971 1.00 0.00 H new ATOM 557 N ILE A 34 -2.623 -9.091 4.880 1.00 0.00 N ATOM 558 CA ILE A 34 -2.970 -7.682 4.738 1.00 0.00 C ATOM 559 C ILE A 34 -4.487 -7.516 4.677 1.00 0.00 C ATOM 560 O ILE A 34 -5.041 -6.573 5.242 1.00 0.00 O ATOM 561 CB ILE A 34 -2.340 -7.068 3.463 1.00 0.00 C ATOM 562 CG1 ILE A 34 -0.812 -7.102 3.542 1.00 0.00 C ATOM 563 CG2 ILE A 34 -2.824 -5.639 3.251 1.00 0.00 C ATOM 564 CD1 ILE A 34 -0.131 -6.540 2.312 1.00 0.00 C ATOM 0 H ILE A 34 -2.000 -9.445 4.153 1.00 0.00 H new ATOM 0 HA ILE A 34 -2.574 -7.158 5.608 1.00 0.00 H new ATOM 0 HB ILE A 34 -2.657 -7.669 2.611 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -0.489 -6.537 4.417 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -0.487 -8.132 3.689 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -2.367 -5.230 2.350 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -3.909 -5.635 3.142 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -2.543 -5.029 4.109 1.00 0.00 H new ATOM 0 HD11 ILE A 34 0.950 -6.596 2.437 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -0.425 -7.119 1.437 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -0.427 -5.500 2.175 1.00 0.00 H new ATOM 576 N SER A 35 -5.154 -8.464 4.027 1.00 0.00 N ATOM 577 CA SER A 35 -6.596 -8.391 3.844 1.00 0.00 C ATOM 578 C SER A 35 -7.316 -8.451 5.190 1.00 0.00 C ATOM 579 O SER A 35 -8.343 -7.797 5.387 1.00 0.00 O ATOM 580 CB SER A 35 -7.072 -9.526 2.934 1.00 0.00 C ATOM 581 OG SER A 35 -6.409 -9.482 1.678 1.00 0.00 O ATOM 0 H SER A 35 -4.718 -9.291 3.619 1.00 0.00 H new ATOM 0 HA SER A 35 -6.835 -7.438 3.371 1.00 0.00 H new ATOM 0 HB2 SER A 35 -6.884 -10.486 3.415 1.00 0.00 H new ATOM 0 HB3 SER A 35 -8.149 -9.450 2.784 1.00 0.00 H new ATOM 0 HG SER A 35 -5.443 -9.572 1.815 1.00 0.00 H new ATOM 587 N LYS A 36 -6.746 -9.210 6.122 1.00 0.00 N ATOM 588 CA LYS A 36 -7.320 -9.351 7.453 1.00 0.00 C ATOM 589 C LYS A 36 -7.117 -8.068 8.254 1.00 0.00 C ATOM 590 O LYS A 36 -8.016 -7.620 8.969 1.00 0.00 O ATOM 591 CB LYS A 36 -6.686 -10.542 8.175 1.00 0.00 C ATOM 592 CG LYS A 36 -7.217 -10.776 9.582 1.00 0.00 C ATOM 593 CD LYS A 36 -6.593 -12.017 10.202 1.00 0.00 C ATOM 594 CE LYS A 36 -6.995 -12.190 11.659 1.00 0.00 C ATOM 595 NZ LYS A 36 -8.469 -12.265 11.836 1.00 0.00 N ATOM 0 H LYS A 36 -5.885 -9.737 5.977 1.00 0.00 H new ATOM 0 HA LYS A 36 -8.391 -9.532 7.359 1.00 0.00 H new ATOM 0 HB2 LYS A 36 -6.852 -11.442 7.582 1.00 0.00 H new ATOM 0 HB3 LYS A 36 -5.608 -10.389 8.227 1.00 0.00 H new ATOM 0 HG2 LYS A 36 -7.002 -9.907 10.204 1.00 0.00 H new ATOM 0 HG3 LYS A 36 -8.301 -10.886 9.552 1.00 0.00 H new ATOM 0 HD2 LYS A 36 -6.897 -12.897 9.635 1.00 0.00 H new ATOM 0 HD3 LYS A 36 -5.507 -11.951 10.131 1.00 0.00 H new ATOM 0 HE2 LYS A 36 -6.538 -13.097 12.054 1.00 0.00 H new ATOM 0 HE3 LYS A 36 -6.604 -11.356 12.242 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 -8.689 -12.484 12.829 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 -8.896 -11.352 11.580 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 -8.855 -13.012 11.223 1.00 0.00 H new ATOM 609 N ARG A 37 -5.933 -7.468 8.110 1.00 0.00 N ATOM 610 CA ARG A 37 -5.622 -6.213 8.790 1.00 0.00 C ATOM 611 C ARG A 37 -6.609 -5.139 8.358 1.00 0.00 C ATOM 612 O ARG A 37 -7.258 -4.505 9.186 1.00 0.00 O ATOM 613 CB ARG A 37 -4.214 -5.725 8.447 1.00 0.00 C ATOM 614 CG ARG A 37 -3.133 -6.789 8.465 1.00 0.00 C ATOM 615 CD ARG A 37 -1.781 -6.154 8.190 1.00 0.00 C ATOM 616 NE ARG A 37 -0.768 -7.113 7.757 1.00 0.00 N ATOM 617 CZ ARG A 37 0.540 -6.915 7.916 1.00 0.00 C ATOM 618 NH1 ARG A 37 0.964 -5.862 8.603 1.00 0.00 N ATOM 619 NH2 ARG A 37 1.419 -7.762 7.395 1.00 0.00 N ATOM 0 H ARG A 37 -5.177 -7.832 7.530 1.00 0.00 H new ATOM 0 HA ARG A 37 -5.687 -6.396 9.863 1.00 0.00 H new ATOM 0 HB2 ARG A 37 -4.237 -5.271 7.456 1.00 0.00 H new ATOM 0 HB3 ARG A 37 -3.939 -4.940 9.151 1.00 0.00 H new ATOM 0 HG2 ARG A 37 -3.119 -7.290 9.433 1.00 0.00 H new ATOM 0 HG3 ARG A 37 -3.347 -7.550 7.715 1.00 0.00 H new ATOM 0 HD2 ARG A 37 -1.897 -5.388 7.423 1.00 0.00 H new ATOM 0 HD3 ARG A 37 -1.433 -5.652 9.093 1.00 0.00 H new ATOM 0 HE ARG A 37 -1.077 -7.977 7.311 1.00 0.00 H new ATOM 0 HH11 ARG A 37 0.290 -5.211 9.005 1.00 0.00 H new ATOM 0 HH12 ARG A 37 1.964 -5.704 8.729 1.00 0.00 H new ATOM 0 HH21 ARG A 37 1.095 -8.573 6.868 1.00 0.00 H new ATOM 0 HH22 ARG A 37 2.418 -7.602 7.522 1.00 0.00 H new ATOM 633 N LEU A 38 -6.716 -4.968 7.044 1.00 0.00 N ATOM 634 CA LEU A 38 -7.572 -3.946 6.449 1.00 0.00 C ATOM 635 C LEU A 38 -9.025 -4.115 6.876 1.00 0.00 C ATOM 636 O LEU A 38 -9.703 -3.137 7.193 1.00 0.00 O ATOM 637 CB LEU A 38 -7.461 -3.989 4.920 1.00 0.00 C ATOM 638 CG LEU A 38 -6.337 -3.140 4.309 1.00 0.00 C ATOM 639 CD1 LEU A 38 -4.997 -3.429 4.967 1.00 0.00 C ATOM 640 CD2 LEU A 38 -6.254 -3.383 2.810 1.00 0.00 C ATOM 0 H LEU A 38 -6.212 -5.534 6.361 1.00 0.00 H new ATOM 0 HA LEU A 38 -7.231 -2.975 6.807 1.00 0.00 H new ATOM 0 HB2 LEU A 38 -7.316 -5.025 4.614 1.00 0.00 H new ATOM 0 HB3 LEU A 38 -8.410 -3.661 4.496 1.00 0.00 H new ATOM 0 HG LEU A 38 -6.574 -2.091 4.489 1.00 0.00 H new ATOM 0 HD11 LEU A 38 -4.226 -2.810 4.509 1.00 0.00 H new ATOM 0 HD12 LEU A 38 -5.058 -3.204 6.032 1.00 0.00 H new ATOM 0 HD13 LEU A 38 -4.745 -4.481 4.833 1.00 0.00 H new ATOM 0 HD21 LEU A 38 -5.454 -2.776 2.387 1.00 0.00 H new ATOM 0 HD22 LEU A 38 -6.048 -4.437 2.623 1.00 0.00 H new ATOM 0 HD23 LEU A 38 -7.201 -3.111 2.344 1.00 0.00 H new ATOM 652 N GLY A 39 -9.492 -5.358 6.892 1.00 0.00 N ATOM 653 CA GLY A 39 -10.840 -5.635 7.340 1.00 0.00 C ATOM 654 C GLY A 39 -11.066 -5.174 8.764 1.00 0.00 C ATOM 655 O GLY A 39 -12.067 -4.523 9.061 1.00 0.00 O ATOM 0 H GLY A 39 -8.959 -6.178 6.602 1.00 0.00 H new ATOM 0 HA2 GLY A 39 -11.551 -5.138 6.680 1.00 0.00 H new ATOM 0 HA3 GLY A 39 -11.034 -6.705 7.270 1.00 0.00 H new ATOM 659 N ALA A 40 -10.117 -5.487 9.639 1.00 0.00 N ATOM 660 CA ALA A 40 -10.212 -5.113 11.044 1.00 0.00 C ATOM 661 C ALA A 40 -10.073 -3.604 11.228 1.00 0.00 C ATOM 662 O ALA A 40 -10.685 -3.022 12.124 1.00 0.00 O ATOM 663 CB ALA A 40 -9.159 -5.847 11.861 1.00 0.00 C ATOM 0 H ALA A 40 -9.270 -6.001 9.398 1.00 0.00 H new ATOM 0 HA ALA A 40 -11.200 -5.403 11.401 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -9.243 -5.557 12.908 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -9.312 -6.922 11.769 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -8.167 -5.589 11.492 1.00 0.00 H new ATOM 669 N GLU A 41 -9.275 -2.972 10.376 1.00 0.00 N ATOM 670 CA GLU A 41 -9.084 -1.527 10.444 1.00 0.00 C ATOM 671 C GLU A 41 -10.356 -0.802 10.030 1.00 0.00 C ATOM 672 O GLU A 41 -10.738 0.189 10.646 1.00 0.00 O ATOM 673 CB GLU A 41 -7.913 -1.085 9.565 1.00 0.00 C ATOM 674 CG GLU A 41 -6.560 -1.585 10.047 1.00 0.00 C ATOM 675 CD GLU A 41 -6.243 -1.143 11.462 1.00 0.00 C ATOM 676 OE1 GLU A 41 -6.596 -1.879 12.412 1.00 0.00 O ATOM 677 OE2 GLU A 41 -5.635 -0.066 11.632 1.00 0.00 O ATOM 0 H GLU A 41 -8.751 -3.434 9.633 1.00 0.00 H new ATOM 0 HA GLU A 41 -8.851 -1.267 11.477 1.00 0.00 H new ATOM 0 HB2 GLU A 41 -8.080 -1.440 8.548 1.00 0.00 H new ATOM 0 HB3 GLU A 41 -7.893 0.004 9.523 1.00 0.00 H new ATOM 0 HG2 GLU A 41 -6.541 -2.674 9.998 1.00 0.00 H new ATOM 0 HG3 GLU A 41 -5.783 -1.222 9.375 1.00 0.00 H new ATOM 684 N TRP A 42 -11.016 -1.314 8.998 1.00 0.00 N ATOM 685 CA TRP A 42 -12.271 -0.739 8.528 1.00 0.00 C ATOM 686 C TRP A 42 -13.349 -0.831 9.604 1.00 0.00 C ATOM 687 O TRP A 42 -14.159 0.084 9.764 1.00 0.00 O ATOM 688 CB TRP A 42 -12.725 -1.427 7.239 1.00 0.00 C ATOM 689 CG TRP A 42 -14.031 -0.906 6.731 1.00 0.00 C ATOM 690 CD1 TRP A 42 -15.254 -1.260 7.184 1.00 0.00 C ATOM 691 CD2 TRP A 42 -14.247 0.061 5.698 1.00 0.00 C ATOM 692 NE1 TRP A 42 -16.233 -0.589 6.500 1.00 0.00 N ATOM 693 CE2 TRP A 42 -15.641 0.229 5.575 1.00 0.00 C ATOM 694 CE3 TRP A 42 -13.406 0.796 4.862 1.00 0.00 C ATOM 695 CZ2 TRP A 42 -16.208 1.103 4.653 1.00 0.00 C ATOM 696 CZ3 TRP A 42 -13.969 1.663 3.947 1.00 0.00 C ATOM 697 CH2 TRP A 42 -15.359 1.810 3.848 1.00 0.00 C ATOM 0 H TRP A 42 -10.702 -2.128 8.470 1.00 0.00 H new ATOM 0 HA TRP A 42 -12.105 0.316 8.312 1.00 0.00 H new ATOM 0 HB2 TRP A 42 -11.962 -1.291 6.472 1.00 0.00 H new ATOM 0 HB3 TRP A 42 -12.811 -2.499 7.416 1.00 0.00 H new ATOM 0 HD1 TRP A 42 -15.434 -1.973 7.975 1.00 0.00 H new ATOM 0 HE1 TRP A 42 -17.237 -0.683 6.654 1.00 0.00 H new ATOM 0 HE3 TRP A 42 -12.333 0.689 4.929 1.00 0.00 H new ATOM 0 HZ2 TRP A 42 -17.279 1.219 4.576 1.00 0.00 H new ATOM 0 HZ3 TRP A 42 -13.327 2.238 3.296 1.00 0.00 H new ATOM 0 HH2 TRP A 42 -15.768 2.496 3.121 1.00 0.00 H new ATOM 708 N LYS A 43 -13.346 -1.924 10.356 1.00 0.00 N ATOM 709 CA LYS A 43 -14.335 -2.129 11.407 1.00 0.00 C ATOM 710 C LYS A 43 -14.227 -1.050 12.487 1.00 0.00 C ATOM 711 O LYS A 43 -15.199 -0.747 13.174 1.00 0.00 O ATOM 712 CB LYS A 43 -14.174 -3.510 12.022 1.00 0.00 C ATOM 713 CG LYS A 43 -14.329 -4.627 11.010 1.00 0.00 C ATOM 714 CD LYS A 43 -14.166 -5.970 11.673 1.00 0.00 C ATOM 715 CE LYS A 43 -13.863 -7.073 10.668 1.00 0.00 C ATOM 716 NZ LYS A 43 -14.897 -7.176 9.603 1.00 0.00 N ATOM 0 H LYS A 43 -12.670 -2.682 10.258 1.00 0.00 H new ATOM 0 HA LYS A 43 -15.325 -2.056 10.956 1.00 0.00 H new ATOM 0 HB2 LYS A 43 -13.191 -3.582 12.488 1.00 0.00 H new ATOM 0 HB3 LYS A 43 -14.912 -3.638 12.813 1.00 0.00 H new ATOM 0 HG2 LYS A 43 -15.310 -4.565 10.539 1.00 0.00 H new ATOM 0 HG3 LYS A 43 -13.588 -4.514 10.219 1.00 0.00 H new ATOM 0 HD2 LYS A 43 -13.361 -5.917 12.405 1.00 0.00 H new ATOM 0 HD3 LYS A 43 -15.077 -6.217 12.218 1.00 0.00 H new ATOM 0 HE2 LYS A 43 -12.892 -6.885 10.210 1.00 0.00 H new ATOM 0 HE3 LYS A 43 -13.789 -8.026 11.191 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 -14.699 -8.004 9.005 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 -15.835 -7.281 10.039 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 -14.881 -6.316 9.019 1.00 0.00 H new ATOM 730 N LEU A 44 -13.037 -0.479 12.630 1.00 0.00 N ATOM 731 CA LEU A 44 -12.801 0.588 13.598 1.00 0.00 C ATOM 732 C LEU A 44 -12.371 1.870 12.889 1.00 0.00 C ATOM 733 O LEU A 44 -11.675 2.705 13.465 1.00 0.00 O ATOM 734 CB LEU A 44 -11.727 0.176 14.618 1.00 0.00 C ATOM 735 CG LEU A 44 -12.145 -0.872 15.658 1.00 0.00 C ATOM 736 CD1 LEU A 44 -12.229 -2.260 15.040 1.00 0.00 C ATOM 737 CD2 LEU A 44 -11.169 -0.870 16.823 1.00 0.00 C ATOM 0 H LEU A 44 -12.215 -0.738 12.085 1.00 0.00 H new ATOM 0 HA LEU A 44 -13.736 0.770 14.128 1.00 0.00 H new ATOM 0 HB2 LEU A 44 -10.866 -0.208 14.072 1.00 0.00 H new ATOM 0 HB3 LEU A 44 -11.396 1.070 15.147 1.00 0.00 H new ATOM 0 HG LEU A 44 -13.137 -0.609 16.024 1.00 0.00 H new ATOM 0 HD11 LEU A 44 -12.527 -2.980 15.802 1.00 0.00 H new ATOM 0 HD12 LEU A 44 -12.965 -2.256 14.236 1.00 0.00 H new ATOM 0 HD13 LEU A 44 -11.255 -2.539 14.639 1.00 0.00 H new ATOM 0 HD21 LEU A 44 -11.475 -1.617 17.555 1.00 0.00 H new ATOM 0 HD22 LEU A 44 -10.169 -1.106 16.460 1.00 0.00 H new ATOM 0 HD23 LEU A 44 -11.162 0.115 17.291 1.00 0.00 H new ATOM 749 N LEU A 45 -12.804 2.034 11.646 1.00 0.00 N ATOM 750 CA LEU A 45 -12.348 3.143 10.812 1.00 0.00 C ATOM 751 C LEU A 45 -13.025 4.463 11.168 1.00 0.00 C ATOM 752 O LEU A 45 -14.245 4.598 11.063 1.00 0.00 O ATOM 753 CB LEU A 45 -12.603 2.838 9.334 1.00 0.00 C ATOM 754 CG LEU A 45 -12.101 3.899 8.353 1.00 0.00 C ATOM 755 CD1 LEU A 45 -10.581 3.945 8.352 1.00 0.00 C ATOM 756 CD2 LEU A 45 -12.642 3.626 6.958 1.00 0.00 C ATOM 0 H LEU A 45 -13.472 1.412 11.190 1.00 0.00 H new ATOM 0 HA LEU A 45 -11.280 3.251 10.999 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -12.130 1.887 9.089 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -13.675 2.708 9.186 1.00 0.00 H new ATOM 0 HG LEU A 45 -12.466 4.875 8.673 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -10.240 4.705 7.649 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -10.224 4.190 9.352 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -10.188 2.973 8.054 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -12.277 4.389 6.270 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -12.306 2.645 6.623 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -13.732 3.649 6.979 1.00 0.00 H new ATOM 768 N SER A 46 -12.225 5.419 11.621 1.00 0.00 N ATOM 769 CA SER A 46 -12.665 6.800 11.731 1.00 0.00 C ATOM 770 C SER A 46 -12.290 7.566 10.455 1.00 0.00 C ATOM 771 O SER A 46 -11.500 7.078 9.645 1.00 0.00 O ATOM 772 CB SER A 46 -12.040 7.466 12.958 1.00 0.00 C ATOM 773 OG SER A 46 -12.453 6.834 14.159 1.00 0.00 O ATOM 0 H SER A 46 -11.263 5.260 11.919 1.00 0.00 H new ATOM 0 HA SER A 46 -13.748 6.818 11.850 1.00 0.00 H new ATOM 0 HB2 SER A 46 -10.953 7.428 12.880 1.00 0.00 H new ATOM 0 HB3 SER A 46 -12.321 8.519 12.984 1.00 0.00 H new ATOM 0 HG SER A 46 -12.035 7.281 14.924 1.00 0.00 H new ATOM 779 N GLU A 47 -12.832 8.771 10.293 1.00 0.00 N ATOM 780 CA GLU A 47 -12.581 9.583 9.097 1.00 0.00 C ATOM 781 C GLU A 47 -11.118 10.013 9.019 1.00 0.00 C ATOM 782 O GLU A 47 -10.577 10.205 7.928 1.00 0.00 O ATOM 783 CB GLU A 47 -13.475 10.826 9.092 1.00 0.00 C ATOM 784 CG GLU A 47 -14.964 10.519 9.136 1.00 0.00 C ATOM 785 CD GLU A 47 -15.451 9.783 7.906 1.00 0.00 C ATOM 786 OE1 GLU A 47 -15.623 10.425 6.846 1.00 0.00 O ATOM 787 OE2 GLU A 47 -15.678 8.561 7.990 1.00 0.00 O ATOM 0 H GLU A 47 -13.450 9.211 10.975 1.00 0.00 H new ATOM 0 HA GLU A 47 -12.813 8.967 8.229 1.00 0.00 H new ATOM 0 HB2 GLU A 47 -13.218 11.449 9.949 1.00 0.00 H new ATOM 0 HB3 GLU A 47 -13.262 11.411 8.197 1.00 0.00 H new ATOM 0 HG2 GLU A 47 -15.180 9.920 10.021 1.00 0.00 H new ATOM 0 HG3 GLU A 47 -15.519 11.451 9.239 1.00 0.00 H new ATOM 794 N THR A 48 -10.488 10.173 10.176 1.00 0.00 N ATOM 795 CA THR A 48 -9.070 10.498 10.238 1.00 0.00 C ATOM 796 C THR A 48 -8.242 9.449 9.501 1.00 0.00 C ATOM 797 O THR A 48 -7.323 9.777 8.751 1.00 0.00 O ATOM 798 CB THR A 48 -8.582 10.627 11.703 1.00 0.00 C ATOM 799 OG1 THR A 48 -7.149 10.655 11.759 1.00 0.00 O ATOM 800 CG2 THR A 48 -9.104 9.486 12.564 1.00 0.00 C ATOM 0 H THR A 48 -10.939 10.082 11.086 1.00 0.00 H new ATOM 0 HA THR A 48 -8.934 11.462 9.748 1.00 0.00 H new ATOM 0 HB THR A 48 -8.975 11.565 12.096 1.00 0.00 H new ATOM 0 HG1 THR A 48 -6.803 9.738 11.752 1.00 0.00 H new ATOM 0 HG21 THR A 48 -8.743 9.607 13.586 1.00 0.00 H new ATOM 0 HG22 THR A 48 -10.194 9.497 12.560 1.00 0.00 H new ATOM 0 HG23 THR A 48 -8.749 8.536 12.164 1.00 0.00 H new ATOM 808 N GLU A 49 -8.606 8.188 9.682 1.00 0.00 N ATOM 809 CA GLU A 49 -7.870 7.087 9.085 1.00 0.00 C ATOM 810 C GLU A 49 -8.362 6.821 7.669 1.00 0.00 C ATOM 811 O GLU A 49 -7.752 6.065 6.920 1.00 0.00 O ATOM 812 CB GLU A 49 -7.976 5.834 9.953 1.00 0.00 C ATOM 813 CG GLU A 49 -7.501 6.059 11.381 1.00 0.00 C ATOM 814 CD GLU A 49 -6.170 6.790 11.443 1.00 0.00 C ATOM 815 OE1 GLU A 49 -5.123 6.162 11.187 1.00 0.00 O ATOM 816 OE2 GLU A 49 -6.165 8.007 11.734 1.00 0.00 O ATOM 0 H GLU A 49 -9.411 7.903 10.240 1.00 0.00 H new ATOM 0 HA GLU A 49 -6.817 7.364 9.028 1.00 0.00 H new ATOM 0 HB2 GLU A 49 -9.012 5.497 9.969 1.00 0.00 H new ATOM 0 HB3 GLU A 49 -7.388 5.035 9.502 1.00 0.00 H new ATOM 0 HG2 GLU A 49 -8.252 6.632 11.924 1.00 0.00 H new ATOM 0 HG3 GLU A 49 -7.408 5.097 11.885 1.00 0.00 H new ATOM 823 N LYS A 50 -9.489 7.435 7.320 1.00 0.00 N ATOM 824 CA LYS A 50 -10.024 7.354 5.967 1.00 0.00 C ATOM 825 C LYS A 50 -9.127 8.120 4.981 1.00 0.00 C ATOM 826 O LYS A 50 -9.253 7.980 3.767 1.00 0.00 O ATOM 827 CB LYS A 50 -11.457 7.899 5.915 1.00 0.00 C ATOM 828 CG LYS A 50 -12.107 7.780 4.542 1.00 0.00 C ATOM 829 CD LYS A 50 -13.518 8.344 4.530 1.00 0.00 C ATOM 830 CE LYS A 50 -14.502 7.419 5.229 1.00 0.00 C ATOM 831 NZ LYS A 50 -15.857 8.019 5.306 1.00 0.00 N ATOM 0 H LYS A 50 -10.051 7.996 7.960 1.00 0.00 H new ATOM 0 HA LYS A 50 -10.043 6.304 5.675 1.00 0.00 H new ATOM 0 HB2 LYS A 50 -12.066 7.364 6.644 1.00 0.00 H new ATOM 0 HB3 LYS A 50 -11.449 8.947 6.214 1.00 0.00 H new ATOM 0 HG2 LYS A 50 -11.500 8.307 3.806 1.00 0.00 H new ATOM 0 HG3 LYS A 50 -12.133 6.732 4.242 1.00 0.00 H new ATOM 0 HD2 LYS A 50 -13.524 9.318 5.019 1.00 0.00 H new ATOM 0 HD3 LYS A 50 -13.837 8.503 3.500 1.00 0.00 H new ATOM 0 HE2 LYS A 50 -14.553 6.471 4.694 1.00 0.00 H new ATOM 0 HE3 LYS A 50 -14.144 7.199 6.235 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 -16.188 8.004 6.292 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 -15.821 9.002 4.968 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 -16.513 7.472 4.712 1.00 0.00 H new ATOM 845 N ARG A 51 -8.219 8.930 5.516 1.00 0.00 N ATOM 846 CA ARG A 51 -7.352 9.789 4.702 1.00 0.00 C ATOM 847 C ARG A 51 -6.573 9.013 3.623 1.00 0.00 C ATOM 848 O ARG A 51 -6.648 9.372 2.446 1.00 0.00 O ATOM 849 CB ARG A 51 -6.385 10.559 5.605 1.00 0.00 C ATOM 850 CG ARG A 51 -5.747 11.771 4.947 1.00 0.00 C ATOM 851 CD ARG A 51 -6.798 12.807 4.584 1.00 0.00 C ATOM 852 NE ARG A 51 -6.210 14.110 4.288 1.00 0.00 N ATOM 853 CZ ARG A 51 -6.603 15.246 4.863 1.00 0.00 C ATOM 854 NH1 ARG A 51 -7.598 15.237 5.742 1.00 0.00 N ATOM 855 NH2 ARG A 51 -6.000 16.390 4.557 1.00 0.00 N ATOM 0 H ARG A 51 -8.060 9.013 6.520 1.00 0.00 H new ATOM 0 HA ARG A 51 -8.002 10.486 4.173 1.00 0.00 H new ATOM 0 HB2 ARG A 51 -6.920 10.884 6.497 1.00 0.00 H new ATOM 0 HB3 ARG A 51 -5.597 9.882 5.935 1.00 0.00 H new ATOM 0 HG2 ARG A 51 -5.014 12.212 5.622 1.00 0.00 H new ATOM 0 HG3 ARG A 51 -5.210 11.462 4.050 1.00 0.00 H new ATOM 0 HD2 ARG A 51 -7.363 12.461 3.719 1.00 0.00 H new ATOM 0 HD3 ARG A 51 -7.505 12.908 5.407 1.00 0.00 H new ATOM 0 HE ARG A 51 -5.456 14.153 3.602 1.00 0.00 H new ATOM 0 HH11 ARG A 51 -8.062 14.360 5.978 1.00 0.00 H new ATOM 0 HH12 ARG A 51 -7.898 16.107 6.182 1.00 0.00 H new ATOM 0 HH21 ARG A 51 -5.236 16.399 3.882 1.00 0.00 H new ATOM 0 HH22 ARG A 51 -6.301 17.259 4.998 1.00 0.00 H new ATOM 869 N PRO A 52 -5.808 7.952 3.979 1.00 0.00 N ATOM 870 CA PRO A 52 -5.026 7.193 2.994 1.00 0.00 C ATOM 871 C PRO A 52 -5.886 6.534 1.923 1.00 0.00 C ATOM 872 O PRO A 52 -5.400 6.224 0.838 1.00 0.00 O ATOM 873 CB PRO A 52 -4.290 6.137 3.826 1.00 0.00 C ATOM 874 CG PRO A 52 -5.042 6.061 5.107 1.00 0.00 C ATOM 875 CD PRO A 52 -5.598 7.436 5.341 1.00 0.00 C ATOM 0 HA PRO A 52 -4.356 7.850 2.440 1.00 0.00 H new ATOM 0 HB2 PRO A 52 -4.278 5.173 3.318 1.00 0.00 H new ATOM 0 HB3 PRO A 52 -3.251 6.421 3.995 1.00 0.00 H new ATOM 0 HG2 PRO A 52 -5.841 5.322 5.048 1.00 0.00 H new ATOM 0 HG3 PRO A 52 -4.389 5.759 5.926 1.00 0.00 H new ATOM 0 HD2 PRO A 52 -6.529 7.403 5.907 1.00 0.00 H new ATOM 0 HD3 PRO A 52 -4.905 8.060 5.905 1.00 0.00 H new ATOM 883 N PHE A 53 -7.164 6.337 2.216 1.00 0.00 N ATOM 884 CA PHE A 53 -8.095 5.842 1.211 1.00 0.00 C ATOM 885 C PHE A 53 -8.125 6.807 0.039 1.00 0.00 C ATOM 886 O PHE A 53 -8.269 6.410 -1.114 1.00 0.00 O ATOM 887 CB PHE A 53 -9.508 5.711 1.780 1.00 0.00 C ATOM 888 CG PHE A 53 -9.685 4.623 2.798 1.00 0.00 C ATOM 889 CD1 PHE A 53 -9.203 4.763 4.089 1.00 0.00 C ATOM 890 CD2 PHE A 53 -10.365 3.466 2.466 1.00 0.00 C ATOM 891 CE1 PHE A 53 -9.397 3.771 5.028 1.00 0.00 C ATOM 892 CE2 PHE A 53 -10.561 2.468 3.400 1.00 0.00 C ATOM 893 CZ PHE A 53 -10.077 2.620 4.683 1.00 0.00 C ATOM 0 H PHE A 53 -7.577 6.510 3.132 1.00 0.00 H new ATOM 0 HA PHE A 53 -7.757 4.857 0.890 1.00 0.00 H new ATOM 0 HB2 PHE A 53 -9.790 6.661 2.234 1.00 0.00 H new ATOM 0 HB3 PHE A 53 -10.200 5.533 0.957 1.00 0.00 H new ATOM 0 HD1 PHE A 53 -8.668 5.660 4.364 1.00 0.00 H new ATOM 0 HD2 PHE A 53 -10.748 3.341 1.464 1.00 0.00 H new ATOM 0 HE1 PHE A 53 -9.017 3.895 6.032 1.00 0.00 H new ATOM 0 HE2 PHE A 53 -11.093 1.569 3.126 1.00 0.00 H new ATOM 0 HZ PHE A 53 -10.230 1.841 5.415 1.00 0.00 H new ATOM 903 N ILE A 54 -7.963 8.086 0.347 1.00 0.00 N ATOM 904 CA ILE A 54 -8.009 9.121 -0.669 1.00 0.00 C ATOM 905 C ILE A 54 -6.654 9.222 -1.363 1.00 0.00 C ATOM 906 O ILE A 54 -6.568 9.502 -2.559 1.00 0.00 O ATOM 907 CB ILE A 54 -8.387 10.488 -0.060 1.00 0.00 C ATOM 908 CG1 ILE A 54 -9.679 10.372 0.761 1.00 0.00 C ATOM 909 CG2 ILE A 54 -8.540 11.544 -1.150 1.00 0.00 C ATOM 910 CD1 ILE A 54 -10.881 9.891 -0.032 1.00 0.00 C ATOM 0 H ILE A 54 -7.799 8.429 1.293 1.00 0.00 H new ATOM 0 HA ILE A 54 -8.775 8.850 -1.395 1.00 0.00 H new ATOM 0 HB ILE A 54 -7.581 10.799 0.604 1.00 0.00 H new ATOM 0 HG12 ILE A 54 -9.508 9.687 1.591 1.00 0.00 H new ATOM 0 HG13 ILE A 54 -9.910 11.346 1.194 1.00 0.00 H new ATOM 0 HG21 ILE A 54 -8.807 12.499 -0.697 1.00 0.00 H new ATOM 0 HG22 ILE A 54 -7.599 11.649 -1.690 1.00 0.00 H new ATOM 0 HG23 ILE A 54 -9.324 11.240 -1.843 1.00 0.00 H new ATOM 0 HD11 ILE A 54 -11.751 9.837 0.623 1.00 0.00 H new ATOM 0 HD12 ILE A 54 -11.082 10.587 -0.846 1.00 0.00 H new ATOM 0 HD13 ILE A 54 -10.674 8.903 -0.442 1.00 0.00 H new ATOM 922 N ASP A 55 -5.599 8.967 -0.600 1.00 0.00 N ATOM 923 CA ASP A 55 -4.230 9.026 -1.109 1.00 0.00 C ATOM 924 C ASP A 55 -4.015 7.942 -2.168 1.00 0.00 C ATOM 925 O ASP A 55 -3.549 8.216 -3.283 1.00 0.00 O ATOM 926 CB ASP A 55 -3.245 8.854 0.053 1.00 0.00 C ATOM 927 CG ASP A 55 -1.831 9.259 -0.307 1.00 0.00 C ATOM 928 OD1 ASP A 55 -1.616 10.448 -0.636 1.00 0.00 O ATOM 929 OD2 ASP A 55 -0.920 8.405 -0.243 1.00 0.00 O ATOM 0 H ASP A 55 -5.665 8.714 0.386 1.00 0.00 H new ATOM 0 HA ASP A 55 -4.057 9.996 -1.576 1.00 0.00 H new ATOM 0 HB2 ASP A 55 -3.583 9.450 0.901 1.00 0.00 H new ATOM 0 HB3 ASP A 55 -3.248 7.812 0.374 1.00 0.00 H new ATOM 934 N GLU A 56 -4.386 6.717 -1.806 1.00 0.00 N ATOM 935 CA GLU A 56 -4.382 5.582 -2.730 1.00 0.00 C ATOM 936 C GLU A 56 -5.248 5.875 -3.962 1.00 0.00 C ATOM 937 O GLU A 56 -4.856 5.577 -5.094 1.00 0.00 O ATOM 938 CB GLU A 56 -4.904 4.343 -2.006 1.00 0.00 C ATOM 939 CG GLU A 56 -3.822 3.519 -1.319 1.00 0.00 C ATOM 940 CD GLU A 56 -2.839 4.340 -0.508 1.00 0.00 C ATOM 941 OE1 GLU A 56 -1.844 4.813 -1.094 1.00 0.00 O ATOM 942 OE2 GLU A 56 -3.041 4.490 0.716 1.00 0.00 O ATOM 0 H GLU A 56 -4.698 6.481 -0.864 1.00 0.00 H new ATOM 0 HA GLU A 56 -3.361 5.408 -3.070 1.00 0.00 H new ATOM 0 HB2 GLU A 56 -5.637 4.653 -1.261 1.00 0.00 H new ATOM 0 HB3 GLU A 56 -5.427 3.710 -2.723 1.00 0.00 H new ATOM 0 HG2 GLU A 56 -4.297 2.790 -0.663 1.00 0.00 H new ATOM 0 HG3 GLU A 56 -3.273 2.958 -2.075 1.00 0.00 H new ATOM 949 N ALA A 57 -6.422 6.472 -3.731 1.00 0.00 N ATOM 950 CA ALA A 57 -7.357 6.808 -4.811 1.00 0.00 C ATOM 951 C ALA A 57 -6.748 7.805 -5.791 1.00 0.00 C ATOM 952 O ALA A 57 -6.970 7.717 -7.000 1.00 0.00 O ATOM 953 CB ALA A 57 -8.652 7.369 -4.239 1.00 0.00 C ATOM 0 H ALA A 57 -6.749 6.734 -2.801 1.00 0.00 H new ATOM 0 HA ALA A 57 -7.573 5.888 -5.355 1.00 0.00 H new ATOM 0 HB1 ALA A 57 -9.334 7.613 -5.054 1.00 0.00 H new ATOM 0 HB2 ALA A 57 -9.114 6.626 -3.589 1.00 0.00 H new ATOM 0 HB3 ALA A 57 -8.436 8.270 -3.665 1.00 0.00 H new ATOM 959 N LYS A 58 -5.983 8.758 -5.271 1.00 0.00 N ATOM 960 CA LYS A 58 -5.332 9.756 -6.113 1.00 0.00 C ATOM 961 C LYS A 58 -4.317 9.105 -7.044 1.00 0.00 C ATOM 962 O LYS A 58 -4.128 9.551 -8.179 1.00 0.00 O ATOM 963 CB LYS A 58 -4.664 10.841 -5.269 1.00 0.00 C ATOM 964 CG LYS A 58 -5.657 11.755 -4.565 1.00 0.00 C ATOM 965 CD LYS A 58 -4.967 12.890 -3.818 1.00 0.00 C ATOM 966 CE LYS A 58 -4.117 12.374 -2.669 1.00 0.00 C ATOM 967 NZ LYS A 58 -3.508 13.482 -1.887 1.00 0.00 N ATOM 0 H LYS A 58 -5.798 8.861 -4.273 1.00 0.00 H new ATOM 0 HA LYS A 58 -6.104 10.227 -6.722 1.00 0.00 H new ATOM 0 HB2 LYS A 58 -4.024 10.369 -4.523 1.00 0.00 H new ATOM 0 HB3 LYS A 58 -4.018 11.442 -5.909 1.00 0.00 H new ATOM 0 HG2 LYS A 58 -6.347 12.172 -5.298 1.00 0.00 H new ATOM 0 HG3 LYS A 58 -6.252 11.170 -3.864 1.00 0.00 H new ATOM 0 HD2 LYS A 58 -4.340 13.452 -4.510 1.00 0.00 H new ATOM 0 HD3 LYS A 58 -5.717 13.581 -3.434 1.00 0.00 H new ATOM 0 HE2 LYS A 58 -4.731 11.760 -2.010 1.00 0.00 H new ATOM 0 HE3 LYS A 58 -3.329 11.731 -3.061 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 -2.936 13.087 -1.113 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 -2.901 14.053 -2.509 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 -4.260 14.082 -1.491 1.00 0.00 H new ATOM 981 N ARG A 59 -3.661 8.055 -6.566 1.00 0.00 N ATOM 982 CA ARG A 59 -2.753 7.284 -7.410 1.00 0.00 C ATOM 983 C ARG A 59 -3.521 6.573 -8.515 1.00 0.00 C ATOM 984 O ARG A 59 -3.097 6.569 -9.672 1.00 0.00 O ATOM 985 CB ARG A 59 -1.967 6.264 -6.588 1.00 0.00 C ATOM 986 CG ARG A 59 -0.621 6.774 -6.098 1.00 0.00 C ATOM 987 CD ARG A 59 -0.759 8.061 -5.308 1.00 0.00 C ATOM 988 NE ARG A 59 0.479 8.420 -4.629 1.00 0.00 N ATOM 989 CZ ARG A 59 0.511 9.113 -3.496 1.00 0.00 C ATOM 990 NH1 ARG A 59 -0.610 9.624 -3.012 1.00 0.00 N ATOM 991 NH2 ARG A 59 1.660 9.314 -2.866 1.00 0.00 N ATOM 0 H ARG A 59 -3.739 7.719 -5.606 1.00 0.00 H new ATOM 0 HA ARG A 59 -2.048 7.983 -7.860 1.00 0.00 H new ATOM 0 HB2 ARG A 59 -2.566 5.965 -5.728 1.00 0.00 H new ATOM 0 HB3 ARG A 59 -1.808 5.370 -7.192 1.00 0.00 H new ATOM 0 HG2 ARG A 59 -0.150 6.014 -5.475 1.00 0.00 H new ATOM 0 HG3 ARG A 59 0.037 6.940 -6.951 1.00 0.00 H new ATOM 0 HD2 ARG A 59 -1.052 8.869 -5.979 1.00 0.00 H new ATOM 0 HD3 ARG A 59 -1.557 7.952 -4.573 1.00 0.00 H new ATOM 0 HE ARG A 59 1.363 8.125 -5.043 1.00 0.00 H new ATOM 0 HH11 ARG A 59 -1.490 9.484 -3.508 1.00 0.00 H new ATOM 0 HH12 ARG A 59 -0.594 10.157 -2.143 1.00 0.00 H new ATOM 0 HH21 ARG A 59 2.526 8.936 -3.251 1.00 0.00 H new ATOM 0 HH22 ARG A 59 1.678 9.847 -1.996 1.00 0.00 H new ATOM 1005 N LEU A 60 -4.657 5.982 -8.149 1.00 0.00 N ATOM 1006 CA LEU A 60 -5.512 5.290 -9.113 1.00 0.00 C ATOM 1007 C LEU A 60 -5.959 6.243 -10.218 1.00 0.00 C ATOM 1008 O LEU A 60 -6.009 5.870 -11.393 1.00 0.00 O ATOM 1009 CB LEU A 60 -6.737 4.691 -8.412 1.00 0.00 C ATOM 1010 CG LEU A 60 -6.432 3.634 -7.347 1.00 0.00 C ATOM 1011 CD1 LEU A 60 -7.716 3.146 -6.698 1.00 0.00 C ATOM 1012 CD2 LEU A 60 -5.666 2.469 -7.954 1.00 0.00 C ATOM 0 H LEU A 60 -5.007 5.968 -7.191 1.00 0.00 H new ATOM 0 HA LEU A 60 -4.933 4.483 -9.561 1.00 0.00 H new ATOM 0 HB2 LEU A 60 -7.300 5.500 -7.946 1.00 0.00 H new ATOM 0 HB3 LEU A 60 -7.385 4.245 -9.167 1.00 0.00 H new ATOM 0 HG LEU A 60 -5.809 4.091 -6.578 1.00 0.00 H new ATOM 0 HD11 LEU A 60 -7.480 2.395 -5.944 1.00 0.00 H new ATOM 0 HD12 LEU A 60 -8.227 3.985 -6.227 1.00 0.00 H new ATOM 0 HD13 LEU A 60 -8.363 2.707 -7.457 1.00 0.00 H new ATOM 0 HD21 LEU A 60 -5.458 1.728 -7.182 1.00 0.00 H new ATOM 0 HD22 LEU A 60 -6.263 2.013 -8.743 1.00 0.00 H new ATOM 0 HD23 LEU A 60 -4.726 2.830 -8.372 1.00 0.00 H new ATOM 1024 N ARG A 61 -6.277 7.476 -9.828 1.00 0.00 N ATOM 1025 CA ARG A 61 -6.661 8.512 -10.782 1.00 0.00 C ATOM 1026 C ARG A 61 -5.562 8.730 -11.815 1.00 0.00 C ATOM 1027 O ARG A 61 -5.801 8.628 -13.019 1.00 0.00 O ATOM 1028 CB ARG A 61 -6.943 9.836 -10.066 1.00 0.00 C ATOM 1029 CG ARG A 61 -7.274 10.969 -11.027 1.00 0.00 C ATOM 1030 CD ARG A 61 -7.125 12.335 -10.377 1.00 0.00 C ATOM 1031 NE ARG A 61 -8.073 12.541 -9.290 1.00 0.00 N ATOM 1032 CZ ARG A 61 -8.768 13.662 -9.117 1.00 0.00 C ATOM 1033 NH1 ARG A 61 -8.649 14.664 -9.983 1.00 0.00 N ATOM 1034 NH2 ARG A 61 -9.586 13.779 -8.083 1.00 0.00 N ATOM 0 H ARG A 61 -6.276 7.782 -8.855 1.00 0.00 H new ATOM 0 HA ARG A 61 -7.568 8.174 -11.284 1.00 0.00 H new ATOM 0 HB2 ARG A 61 -7.773 9.699 -9.373 1.00 0.00 H new ATOM 0 HB3 ARG A 61 -6.073 10.114 -9.470 1.00 0.00 H new ATOM 0 HG2 ARG A 61 -6.619 10.909 -11.896 1.00 0.00 H new ATOM 0 HG3 ARG A 61 -8.295 10.850 -11.388 1.00 0.00 H new ATOM 0 HD2 ARG A 61 -6.110 12.443 -9.995 1.00 0.00 H new ATOM 0 HD3 ARG A 61 -7.267 13.110 -11.130 1.00 0.00 H new ATOM 0 HE ARG A 61 -8.212 11.782 -8.623 1.00 0.00 H new ATOM 0 HH11 ARG A 61 -8.023 14.575 -10.783 1.00 0.00 H new ATOM 0 HH12 ARG A 61 -9.184 15.522 -9.847 1.00 0.00 H new ATOM 0 HH21 ARG A 61 -9.683 13.010 -7.420 1.00 0.00 H new ATOM 0 HH22 ARG A 61 -10.119 14.638 -7.949 1.00 0.00 H new ATOM 1048 N ALA A 62 -4.357 9.014 -11.329 1.00 0.00 N ATOM 1049 CA ALA A 62 -3.224 9.311 -12.197 1.00 0.00 C ATOM 1050 C ALA A 62 -2.949 8.154 -13.147 1.00 0.00 C ATOM 1051 O ALA A 62 -2.735 8.355 -14.342 1.00 0.00 O ATOM 1052 CB ALA A 62 -1.988 9.621 -11.364 1.00 0.00 C ATOM 0 H ALA A 62 -4.140 9.044 -10.333 1.00 0.00 H new ATOM 0 HA ALA A 62 -3.472 10.188 -12.795 1.00 0.00 H new ATOM 0 HB1 ALA A 62 -1.150 9.841 -12.025 1.00 0.00 H new ATOM 0 HB2 ALA A 62 -2.185 10.484 -10.728 1.00 0.00 H new ATOM 0 HB3 ALA A 62 -1.743 8.760 -10.742 1.00 0.00 H new ATOM 1058 N LEU A 63 -2.976 6.942 -12.610 1.00 0.00 N ATOM 1059 CA LEU A 63 -2.737 5.746 -13.402 1.00 0.00 C ATOM 1060 C LEU A 63 -3.772 5.593 -14.496 1.00 0.00 C ATOM 1061 O LEU A 63 -3.462 5.129 -15.592 1.00 0.00 O ATOM 1062 CB LEU A 63 -2.717 4.501 -12.509 1.00 0.00 C ATOM 1063 CG LEU A 63 -1.574 4.452 -11.487 1.00 0.00 C ATOM 1064 CD1 LEU A 63 -1.670 3.193 -10.638 1.00 0.00 C ATOM 1065 CD2 LEU A 63 -0.226 4.517 -12.192 1.00 0.00 C ATOM 0 H LEU A 63 -3.162 6.762 -11.623 1.00 0.00 H new ATOM 0 HA LEU A 63 -1.761 5.853 -13.875 1.00 0.00 H new ATOM 0 HB2 LEU A 63 -3.665 4.441 -11.974 1.00 0.00 H new ATOM 0 HB3 LEU A 63 -2.653 3.618 -13.145 1.00 0.00 H new ATOM 0 HG LEU A 63 -1.663 5.317 -10.830 1.00 0.00 H new ATOM 0 HD11 LEU A 63 -0.851 3.176 -9.919 1.00 0.00 H new ATOM 0 HD12 LEU A 63 -2.621 3.185 -10.105 1.00 0.00 H new ATOM 0 HD13 LEU A 63 -1.607 2.315 -11.281 1.00 0.00 H new ATOM 0 HD21 LEU A 63 0.574 4.481 -11.452 1.00 0.00 H new ATOM 0 HD22 LEU A 63 -0.130 3.670 -12.872 1.00 0.00 H new ATOM 0 HD23 LEU A 63 -0.156 5.446 -12.758 1.00 0.00 H new ATOM 1077 N HIS A 64 -4.995 5.995 -14.225 1.00 0.00 N ATOM 1078 CA HIS A 64 -6.030 5.870 -15.219 1.00 0.00 C ATOM 1079 C HIS A 64 -5.927 6.990 -16.251 1.00 0.00 C ATOM 1080 O HIS A 64 -6.018 6.742 -17.450 1.00 0.00 O ATOM 1081 CB HIS A 64 -7.421 5.858 -14.576 1.00 0.00 C ATOM 1082 CG HIS A 64 -8.527 5.607 -15.561 1.00 0.00 C ATOM 1083 ND1 HIS A 64 -9.617 6.440 -15.709 1.00 0.00 N ATOM 1084 CD2 HIS A 64 -8.707 4.600 -16.452 1.00 0.00 C ATOM 1085 CE1 HIS A 64 -10.414 5.957 -16.645 1.00 0.00 C ATOM 1086 NE2 HIS A 64 -9.886 4.844 -17.109 1.00 0.00 N ATOM 0 H HIS A 64 -5.291 6.404 -13.339 1.00 0.00 H new ATOM 0 HA HIS A 64 -5.887 4.917 -15.728 1.00 0.00 H new ATOM 0 HB2 HIS A 64 -7.450 5.090 -13.803 1.00 0.00 H new ATOM 0 HB3 HIS A 64 -7.594 6.814 -14.082 1.00 0.00 H new ATOM 0 HD2 HIS A 64 -8.045 3.762 -16.614 1.00 0.00 H new ATOM 0 HE1 HIS A 64 -11.342 6.400 -16.974 1.00 0.00 H new ATOM 0 HE2 HIS A 64 -10.289 4.257 -17.840 1.00 0.00 H new