USER MOD reduce.3.24.130724 H: found=0, std=0, add=332, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 331 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 66 ASN : amide:sc= -0.629 X(o=-29,f=-29) USER MOD Set 1.2: A 78 ASN : amide:sc= -28.4! C(o=-29!,f=-46!) USER MOD Set 2.1: A 27 GLN : amide:sc= 0 X(o=0,f=-0.013) USER MOD Set 2.2: A 29 MET CE :methyl 160:sc= 0 (180deg=0) USER MOD Single : A 11 THR OG1 : rot 180:sc= -1.55! USER MOD Single : A 13 GLN : amide:sc= -4.99! C(o=-5!,f=-5.9!) USER MOD Single : A 15 ASN :FLIP amide:sc= -9.13! C(o=-19!,f=-9.1!) USER MOD Single : A 19 SER OG : rot -119:sc= 0.301 USER MOD Single : A 20 GLN : amide:sc= -0.308 X(o=-0.31,f=-0.31) USER MOD Single : A 59 CYS SG : rot -16:sc= 0.102 USER MOD Single : A 63 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 64 SER OG : rot 180:sc= 0 USER MOD Single : A 65 TYR OH : rot 180:sc= 0 USER MOD Single : A 69 THR OG1 : rot 180:sc= -0.748 USER MOD Single : A 71 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 75 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 79 HIS :FLIP no HE2:sc= -19.9! C(o=-21!,f=-20!) USER MOD Single : A 80 THR OG1 : rot -33:sc= -3.54! USER MOD Single : A 83 HIS : no HD1:sc= -4.18! X(o=-4.2!,f=-3.9) USER MOD Single : A 84 CYS SG : rot -42:sc= 0.308 USER MOD ----------------------------------------------------------------- ATOM 123 N CYS A 10 -2.238 2.379 -7.773 1.00 0.00 N ATOM 124 CA CYS A 10 -0.973 1.809 -7.328 1.00 0.00 C ATOM 125 C CYS A 10 0.196 2.704 -7.723 1.00 0.00 C ATOM 126 O CYS A 10 0.138 3.411 -8.729 1.00 0.00 O ATOM 127 CB CYS A 10 -0.788 0.414 -7.920 1.00 0.00 C ATOM 128 SG CYS A 10 -1.676 -0.894 -7.017 1.00 0.00 S ATOM 0 HA CYS A 10 -0.996 1.735 -6.241 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -1.127 0.422 -8.956 1.00 0.00 H new ATOM 0 HB3 CYS A 10 0.275 0.174 -7.935 1.00 0.00 H new ATOM 133 N THR A 11 1.256 2.672 -6.922 1.00 0.00 N ATOM 134 CA THR A 11 2.437 3.483 -7.186 1.00 0.00 C ATOM 135 C THR A 11 3.446 3.340 -6.065 1.00 0.00 C ATOM 136 O THR A 11 3.084 3.028 -4.934 1.00 0.00 O ATOM 137 CB THR A 11 2.058 4.954 -7.299 1.00 0.00 C ATOM 138 OG1 THR A 11 0.697 5.152 -6.958 1.00 0.00 O ATOM 139 CG2 THR A 11 2.280 5.537 -8.672 1.00 0.00 C ATOM 0 H THR A 11 1.320 2.093 -6.085 1.00 0.00 H new ATOM 0 HA THR A 11 2.872 3.135 -8.123 1.00 0.00 H new ATOM 0 HB THR A 11 2.719 5.469 -6.602 1.00 0.00 H new ATOM 0 HG1 THR A 11 0.475 6.103 -7.036 1.00 0.00 H new ATOM 0 HG21 THR A 11 1.987 6.587 -8.673 1.00 0.00 H new ATOM 0 HG22 THR A 11 3.334 5.454 -8.936 1.00 0.00 H new ATOM 0 HG23 THR A 11 1.679 4.992 -9.400 1.00 0.00 H new ATOM 147 N LEU A 12 4.707 3.604 -6.369 1.00 0.00 N ATOM 148 CA LEU A 12 5.746 3.534 -5.360 1.00 0.00 C ATOM 149 C LEU A 12 6.008 4.906 -4.787 1.00 0.00 C ATOM 150 O LEU A 12 6.354 5.842 -5.509 1.00 0.00 O ATOM 151 CB LEU A 12 7.032 2.960 -5.927 1.00 0.00 C ATOM 152 CG LEU A 12 7.101 1.442 -5.910 1.00 0.00 C ATOM 153 CD1 LEU A 12 5.769 0.863 -6.337 1.00 0.00 C ATOM 154 CD2 LEU A 12 8.220 0.971 -6.818 1.00 0.00 C ATOM 0 H LEU A 12 5.032 3.867 -7.300 1.00 0.00 H new ATOM 0 HA LEU A 12 5.397 2.870 -4.569 1.00 0.00 H new ATOM 0 HB2 LEU A 12 7.148 3.306 -6.954 1.00 0.00 H new ATOM 0 HB3 LEU A 12 7.874 3.357 -5.360 1.00 0.00 H new ATOM 0 HG LEU A 12 7.313 1.095 -4.899 1.00 0.00 H new ATOM 0 HD11 LEU A 12 5.824 -0.226 -6.323 1.00 0.00 H new ATOM 0 HD12 LEU A 12 4.991 1.196 -5.650 1.00 0.00 H new ATOM 0 HD13 LEU A 12 5.532 1.201 -7.346 1.00 0.00 H new ATOM 0 HD21 LEU A 12 8.267 -0.118 -6.803 1.00 0.00 H new ATOM 0 HD22 LEU A 12 8.031 1.312 -7.836 1.00 0.00 H new ATOM 0 HD23 LEU A 12 9.168 1.379 -6.469 1.00 0.00 H new ATOM 166 N GLN A 13 5.833 5.020 -3.487 1.00 0.00 N ATOM 167 CA GLN A 13 6.047 6.285 -2.812 1.00 0.00 C ATOM 168 C GLN A 13 7.460 6.382 -2.303 1.00 0.00 C ATOM 169 O GLN A 13 7.715 6.703 -1.142 1.00 0.00 O ATOM 170 CB GLN A 13 5.071 6.443 -1.682 1.00 0.00 C ATOM 171 CG GLN A 13 3.652 6.114 -2.096 1.00 0.00 C ATOM 172 CD GLN A 13 2.683 7.251 -1.845 1.00 0.00 C ATOM 173 OE1 GLN A 13 2.645 7.823 -0.755 1.00 0.00 O ATOM 174 NE2 GLN A 13 1.892 7.583 -2.860 1.00 0.00 N ATOM 0 H GLN A 13 5.544 4.255 -2.877 1.00 0.00 H new ATOM 0 HA GLN A 13 5.885 7.090 -3.528 1.00 0.00 H new ATOM 0 HB2 GLN A 13 5.366 5.794 -0.857 1.00 0.00 H new ATOM 0 HB3 GLN A 13 5.111 7.467 -1.312 1.00 0.00 H new ATOM 0 HG2 GLN A 13 3.638 5.860 -3.156 1.00 0.00 H new ATOM 0 HG3 GLN A 13 3.316 5.231 -1.552 1.00 0.00 H new ATOM 0 HE21 GLN A 13 1.960 7.080 -3.745 1.00 0.00 H new ATOM 0 HE22 GLN A 13 1.217 8.341 -2.754 1.00 0.00 H new ATOM 183 N GLU A 14 8.359 6.077 -3.202 1.00 0.00 N ATOM 184 CA GLU A 14 9.786 6.088 -2.922 1.00 0.00 C ATOM 185 C GLU A 14 10.103 6.937 -1.717 1.00 0.00 C ATOM 186 O GLU A 14 9.910 8.152 -1.720 1.00 0.00 O ATOM 187 CB GLU A 14 10.592 6.579 -4.111 1.00 0.00 C ATOM 188 CG GLU A 14 11.947 7.165 -3.733 1.00 0.00 C ATOM 189 CD GLU A 14 12.015 8.660 -3.980 1.00 0.00 C ATOM 190 OE1 GLU A 14 10.948 9.311 -3.974 1.00 0.00 O ATOM 191 OE2 GLU A 14 13.131 9.182 -4.185 1.00 0.00 O ATOM 0 H GLU A 14 8.128 5.811 -4.159 1.00 0.00 H new ATOM 0 HA GLU A 14 10.068 5.056 -2.715 1.00 0.00 H new ATOM 0 HB2 GLU A 14 10.745 5.750 -4.802 1.00 0.00 H new ATOM 0 HB3 GLU A 14 10.015 7.335 -4.643 1.00 0.00 H new ATOM 0 HG2 GLU A 14 12.147 6.963 -2.681 1.00 0.00 H new ATOM 0 HG3 GLU A 14 12.729 6.668 -4.307 1.00 0.00 H new ATOM 198 N ASN A 15 10.587 6.282 -0.689 1.00 0.00 N ATOM 199 CA ASN A 15 10.932 6.974 0.538 1.00 0.00 C ATOM 200 C ASN A 15 12.429 7.089 0.768 1.00 0.00 C ATOM 201 O ASN A 15 13.196 6.163 0.511 1.00 0.00 O ATOM 202 CB ASN A 15 10.255 6.343 1.746 1.00 0.00 C ATOM 203 CG ASN A 15 10.337 4.844 1.758 1.00 0.00 C ATOM 204 OD1 ASN A 15 11.377 4.348 2.390 1.00 0.00 O flip ATOM 205 ND2 ASN A 15 9.481 4.147 1.211 1.00 0.00 N flip ATOM 0 H ASN A 15 10.752 5.276 -0.673 1.00 0.00 H new ATOM 0 HA ASN A 15 10.555 7.989 0.415 1.00 0.00 H new ATOM 0 HB2 ASN A 15 10.714 6.732 2.655 1.00 0.00 H new ATOM 0 HB3 ASN A 15 9.207 6.643 1.764 1.00 0.00 H new ATOM 0 HD21 ASN A 15 8.694 4.587 0.734 1.00 0.00 H new ATOM 0 HD22 ASN A 15 9.560 3.130 1.235 1.00 0.00 H new ATOM 212 N PRO A 16 12.848 8.268 1.263 1.00 0.00 N ATOM 213 CA PRO A 16 14.238 8.576 1.547 1.00 0.00 C ATOM 214 C PRO A 16 14.630 8.235 2.973 1.00 0.00 C ATOM 215 O PRO A 16 15.756 8.495 3.398 1.00 0.00 O ATOM 216 CB PRO A 16 14.285 10.082 1.320 1.00 0.00 C ATOM 217 CG PRO A 16 12.939 10.566 1.757 1.00 0.00 C ATOM 218 CD PRO A 16 11.976 9.412 1.578 1.00 0.00 C ATOM 0 HA PRO A 16 14.931 8.004 0.930 1.00 0.00 H new ATOM 0 HB2 PRO A 16 15.082 10.547 1.900 1.00 0.00 H new ATOM 0 HB3 PRO A 16 14.472 10.320 0.273 1.00 0.00 H new ATOM 0 HG2 PRO A 16 12.964 10.890 2.798 1.00 0.00 H new ATOM 0 HG3 PRO A 16 12.626 11.425 1.164 1.00 0.00 H new ATOM 0 HD2 PRO A 16 11.394 9.234 2.482 1.00 0.00 H new ATOM 0 HD3 PRO A 16 11.265 9.606 0.775 1.00 0.00 H new ATOM 226 N PHE A 17 13.708 7.623 3.699 1.00 0.00 N ATOM 227 CA PHE A 17 13.989 7.219 5.067 1.00 0.00 C ATOM 228 C PHE A 17 14.707 5.896 5.041 1.00 0.00 C ATOM 229 O PHE A 17 15.826 5.768 5.540 1.00 0.00 O ATOM 230 CB PHE A 17 12.733 7.075 5.928 1.00 0.00 C ATOM 231 CG PHE A 17 11.430 7.143 5.200 1.00 0.00 C ATOM 232 CD1 PHE A 17 11.012 8.308 4.587 1.00 0.00 C ATOM 233 CD2 PHE A 17 10.604 6.034 5.163 1.00 0.00 C ATOM 234 CE1 PHE A 17 9.792 8.364 3.945 1.00 0.00 C ATOM 235 CE2 PHE A 17 9.384 6.082 4.530 1.00 0.00 C ATOM 236 CZ PHE A 17 8.973 7.250 3.917 1.00 0.00 C ATOM 0 H PHE A 17 12.770 7.397 3.369 1.00 0.00 H new ATOM 0 HA PHE A 17 14.597 8.005 5.514 1.00 0.00 H new ATOM 0 HB2 PHE A 17 12.784 6.121 6.453 1.00 0.00 H new ATOM 0 HB3 PHE A 17 12.744 7.858 6.686 1.00 0.00 H new ATOM 0 HD1 PHE A 17 11.645 9.182 4.610 1.00 0.00 H new ATOM 0 HD2 PHE A 17 10.922 5.118 5.638 1.00 0.00 H new ATOM 0 HE1 PHE A 17 9.477 9.278 3.464 1.00 0.00 H new ATOM 0 HE2 PHE A 17 8.749 5.209 4.512 1.00 0.00 H new ATOM 0 HZ PHE A 17 8.016 7.293 3.418 1.00 0.00 H new ATOM 246 N PHE A 18 14.064 4.912 4.428 1.00 0.00 N ATOM 247 CA PHE A 18 14.669 3.605 4.316 1.00 0.00 C ATOM 248 C PHE A 18 15.941 3.728 3.482 1.00 0.00 C ATOM 249 O PHE A 18 16.824 2.870 3.523 1.00 0.00 O ATOM 250 CB PHE A 18 13.709 2.602 3.673 1.00 0.00 C ATOM 251 CG PHE A 18 12.675 2.050 4.618 1.00 0.00 C ATOM 252 CD1 PHE A 18 12.012 2.884 5.498 1.00 0.00 C ATOM 253 CD2 PHE A 18 12.367 0.695 4.621 1.00 0.00 C ATOM 254 CE1 PHE A 18 11.059 2.386 6.365 1.00 0.00 C ATOM 255 CE2 PHE A 18 11.414 0.191 5.486 1.00 0.00 C ATOM 256 CZ PHE A 18 10.759 1.038 6.358 1.00 0.00 C ATOM 0 H PHE A 18 13.138 4.997 4.009 1.00 0.00 H new ATOM 0 HA PHE A 18 14.908 3.235 5.313 1.00 0.00 H new ATOM 0 HB2 PHE A 18 13.202 3.085 2.838 1.00 0.00 H new ATOM 0 HB3 PHE A 18 14.287 1.775 3.260 1.00 0.00 H new ATOM 0 HD1 PHE A 18 12.242 3.939 5.508 1.00 0.00 H new ATOM 0 HD2 PHE A 18 12.877 0.029 3.941 1.00 0.00 H new ATOM 0 HE1 PHE A 18 10.549 3.050 7.047 1.00 0.00 H new ATOM 0 HE2 PHE A 18 11.182 -0.864 5.480 1.00 0.00 H new ATOM 0 HZ PHE A 18 10.013 0.647 7.034 1.00 0.00 H new ATOM 266 N SER A 19 15.997 4.824 2.722 1.00 0.00 N ATOM 267 CA SER A 19 17.109 5.147 1.844 1.00 0.00 C ATOM 268 C SER A 19 18.345 4.311 2.122 1.00 0.00 C ATOM 269 O SER A 19 18.735 4.095 3.269 1.00 0.00 O ATOM 270 CB SER A 19 17.452 6.633 1.966 1.00 0.00 C ATOM 271 OG SER A 19 18.126 6.903 3.184 1.00 0.00 O ATOM 0 H SER A 19 15.253 5.521 2.704 1.00 0.00 H new ATOM 0 HA SER A 19 16.789 4.915 0.828 1.00 0.00 H new ATOM 0 HB2 SER A 19 18.077 6.935 1.126 1.00 0.00 H new ATOM 0 HB3 SER A 19 16.539 7.226 1.913 1.00 0.00 H new ATOM 0 HG SER A 19 17.598 7.534 3.717 1.00 0.00 H new ATOM 277 N GLN A 20 18.959 3.868 1.040 1.00 0.00 N ATOM 278 CA GLN A 20 20.174 3.066 1.105 1.00 0.00 C ATOM 279 C GLN A 20 21.304 3.774 0.367 1.00 0.00 C ATOM 280 O GLN A 20 21.065 4.731 -0.367 1.00 0.00 O ATOM 281 CB GLN A 20 19.935 1.687 0.490 1.00 0.00 C ATOM 282 CG GLN A 20 19.162 0.746 1.395 1.00 0.00 C ATOM 283 CD GLN A 20 20.065 -0.189 2.176 1.00 0.00 C ATOM 284 OE1 GLN A 20 20.260 -0.021 3.379 1.00 0.00 O ATOM 285 NE2 GLN A 20 20.622 -1.181 1.492 1.00 0.00 N ATOM 0 H GLN A 20 18.633 4.052 0.091 1.00 0.00 H new ATOM 0 HA GLN A 20 20.453 2.939 2.151 1.00 0.00 H new ATOM 0 HB2 GLN A 20 19.391 1.805 -0.447 1.00 0.00 H new ATOM 0 HB3 GLN A 20 20.896 1.235 0.246 1.00 0.00 H new ATOM 0 HG2 GLN A 20 18.561 1.331 2.092 1.00 0.00 H new ATOM 0 HG3 GLN A 20 18.469 0.157 0.793 1.00 0.00 H new ATOM 0 HE21 GLN A 20 20.432 -1.283 0.495 1.00 0.00 H new ATOM 0 HE22 GLN A 20 21.240 -1.842 1.963 1.00 0.00 H new ATOM 294 N PRO A 21 22.551 3.314 0.553 1.00 0.00 N ATOM 295 CA PRO A 21 23.719 3.910 -0.101 1.00 0.00 C ATOM 296 C PRO A 21 23.472 4.208 -1.577 1.00 0.00 C ATOM 297 O PRO A 21 23.958 3.494 -2.454 1.00 0.00 O ATOM 298 CB PRO A 21 24.787 2.832 0.061 1.00 0.00 C ATOM 299 CG PRO A 21 24.426 2.137 1.328 1.00 0.00 C ATOM 300 CD PRO A 21 22.922 2.176 1.415 1.00 0.00 C ATOM 0 HA PRO A 21 23.991 4.872 0.334 1.00 0.00 H new ATOM 0 HB2 PRO A 21 24.787 2.143 -0.784 1.00 0.00 H new ATOM 0 HB3 PRO A 21 25.785 3.267 0.117 1.00 0.00 H new ATOM 0 HG2 PRO A 21 24.789 1.109 1.325 1.00 0.00 H new ATOM 0 HG3 PRO A 21 24.879 2.633 2.187 1.00 0.00 H new ATOM 0 HD2 PRO A 21 22.476 1.245 1.063 1.00 0.00 H new ATOM 0 HD3 PRO A 21 22.584 2.324 2.441 1.00 0.00 H new ATOM 308 N GLY A 22 22.716 5.269 -1.843 1.00 0.00 N ATOM 309 CA GLY A 22 22.419 5.647 -3.212 1.00 0.00 C ATOM 310 C GLY A 22 21.137 5.030 -3.733 1.00 0.00 C ATOM 311 O GLY A 22 21.118 4.462 -4.825 1.00 0.00 O ATOM 0 H GLY A 22 22.303 5.874 -1.133 1.00 0.00 H new ATOM 0 HA2 GLY A 22 22.345 6.733 -3.275 1.00 0.00 H new ATOM 0 HA3 GLY A 22 23.247 5.346 -3.854 1.00 0.00 H new ATOM 315 N ALA A 23 20.061 5.140 -2.960 1.00 0.00 N ATOM 316 CA ALA A 23 18.778 4.585 -3.373 1.00 0.00 C ATOM 317 C ALA A 23 17.643 5.078 -2.498 1.00 0.00 C ATOM 318 O ALA A 23 17.640 4.910 -1.278 1.00 0.00 O ATOM 319 CB ALA A 23 18.840 3.067 -3.379 1.00 0.00 C ATOM 0 H ALA A 23 20.052 5.604 -2.052 1.00 0.00 H new ATOM 0 HA ALA A 23 18.574 4.932 -4.386 1.00 0.00 H new ATOM 0 HB1 ALA A 23 17.876 2.665 -3.689 1.00 0.00 H new ATOM 0 HB2 ALA A 23 19.612 2.737 -4.075 1.00 0.00 H new ATOM 0 HB3 ALA A 23 19.077 2.709 -2.377 1.00 0.00 H new ATOM 325 N PRO A 24 16.666 5.706 -3.149 1.00 0.00 N ATOM 326 CA PRO A 24 15.486 6.265 -2.509 1.00 0.00 C ATOM 327 C PRO A 24 14.352 5.255 -2.394 1.00 0.00 C ATOM 328 O PRO A 24 13.547 5.092 -3.308 1.00 0.00 O ATOM 329 CB PRO A 24 15.128 7.392 -3.464 1.00 0.00 C ATOM 330 CG PRO A 24 15.517 6.882 -4.812 1.00 0.00 C ATOM 331 CD PRO A 24 16.652 5.923 -4.603 1.00 0.00 C ATOM 0 HA PRO A 24 15.661 6.582 -1.481 1.00 0.00 H new ATOM 0 HB2 PRO A 24 14.064 7.625 -3.420 1.00 0.00 H new ATOM 0 HB3 PRO A 24 15.666 8.307 -3.216 1.00 0.00 H new ATOM 0 HG2 PRO A 24 14.675 6.385 -5.295 1.00 0.00 H new ATOM 0 HG3 PRO A 24 15.819 7.702 -5.463 1.00 0.00 H new ATOM 0 HD2 PRO A 24 16.493 4.991 -5.145 1.00 0.00 H new ATOM 0 HD3 PRO A 24 17.596 6.339 -4.954 1.00 0.00 H new ATOM 339 N ILE A 25 14.329 4.574 -1.261 1.00 0.00 N ATOM 340 CA ILE A 25 13.347 3.549 -0.953 1.00 0.00 C ATOM 341 C ILE A 25 11.938 3.860 -1.406 1.00 0.00 C ATOM 342 O ILE A 25 11.688 4.891 -2.016 1.00 0.00 O ATOM 343 CB ILE A 25 13.347 3.280 0.544 1.00 0.00 C ATOM 344 CG1 ILE A 25 14.674 2.668 0.914 1.00 0.00 C ATOM 345 CG2 ILE A 25 12.225 2.344 0.892 1.00 0.00 C ATOM 346 CD1 ILE A 25 15.325 2.036 -0.279 1.00 0.00 C ATOM 0 H ILE A 25 15.007 4.722 -0.514 1.00 0.00 H new ATOM 0 HA ILE A 25 13.653 2.669 -1.519 1.00 0.00 H new ATOM 0 HB ILE A 25 13.202 4.208 1.096 1.00 0.00 H new ATOM 0 HG12 ILE A 25 15.330 3.435 1.327 1.00 0.00 H new ATOM 0 HG13 ILE A 25 14.529 1.919 1.693 1.00 0.00 H new ATOM 0 HG21 ILE A 25 12.229 2.154 1.965 1.00 0.00 H new ATOM 0 HG22 ILE A 25 11.274 2.794 0.607 1.00 0.00 H new ATOM 0 HG23 ILE A 25 12.356 1.404 0.357 1.00 0.00 H new ATOM 0 HD11 ILE A 25 16.281 1.602 0.015 1.00 0.00 H new ATOM 0 HD12 ILE A 25 14.678 1.254 -0.675 1.00 0.00 H new ATOM 0 HD13 ILE A 25 15.491 2.792 -1.046 1.00 0.00 H new ATOM 358 N LEU A 26 11.036 2.905 -1.139 1.00 0.00 N ATOM 359 CA LEU A 26 9.650 2.992 -1.547 1.00 0.00 C ATOM 360 C LEU A 26 8.695 2.270 -0.630 1.00 0.00 C ATOM 361 O LEU A 26 8.993 1.934 0.513 1.00 0.00 O ATOM 362 CB LEU A 26 9.547 2.355 -2.899 1.00 0.00 C ATOM 363 CG LEU A 26 10.895 2.148 -3.545 1.00 0.00 C ATOM 364 CD1 LEU A 26 10.805 1.149 -4.666 1.00 0.00 C ATOM 365 CD2 LEU A 26 11.467 3.453 -4.055 1.00 0.00 C ATOM 0 H LEU A 26 11.261 2.050 -0.630 1.00 0.00 H new ATOM 0 HA LEU A 26 9.371 4.046 -1.533 1.00 0.00 H new ATOM 0 HB2 LEU A 26 9.041 1.394 -2.807 1.00 0.00 H new ATOM 0 HB3 LEU A 26 8.930 2.980 -3.545 1.00 0.00 H new ATOM 0 HG LEU A 26 11.567 1.756 -2.781 1.00 0.00 H new ATOM 0 HD11 LEU A 26 11.789 1.017 -5.116 1.00 0.00 H new ATOM 0 HD12 LEU A 26 10.454 0.194 -4.275 1.00 0.00 H new ATOM 0 HD13 LEU A 26 10.107 1.511 -5.421 1.00 0.00 H new ATOM 0 HD21 LEU A 26 12.438 3.270 -4.515 1.00 0.00 H new ATOM 0 HD22 LEU A 26 10.791 3.882 -4.794 1.00 0.00 H new ATOM 0 HD23 LEU A 26 11.584 4.148 -3.224 1.00 0.00 H new ATOM 377 N GLN A 27 7.535 2.047 -1.204 1.00 0.00 N ATOM 378 CA GLN A 27 6.431 1.356 -0.546 1.00 0.00 C ATOM 379 C GLN A 27 5.159 1.525 -1.368 1.00 0.00 C ATOM 380 O GLN A 27 4.265 2.294 -1.010 1.00 0.00 O ATOM 381 CB GLN A 27 6.240 1.886 0.873 1.00 0.00 C ATOM 382 CG GLN A 27 4.903 1.523 1.499 1.00 0.00 C ATOM 383 CD GLN A 27 4.305 2.674 2.284 1.00 0.00 C ATOM 384 OE1 GLN A 27 4.986 3.312 3.088 1.00 0.00 O ATOM 385 NE2 GLN A 27 3.027 2.950 2.054 1.00 0.00 N ATOM 0 H GLN A 27 7.321 2.342 -2.157 1.00 0.00 H new ATOM 0 HA GLN A 27 6.663 0.293 -0.477 1.00 0.00 H new ATOM 0 HB2 GLN A 27 7.041 1.500 1.504 1.00 0.00 H new ATOM 0 HB3 GLN A 27 6.340 2.971 0.860 1.00 0.00 H new ATOM 0 HG2 GLN A 27 4.208 1.220 0.716 1.00 0.00 H new ATOM 0 HG3 GLN A 27 5.034 0.665 2.159 1.00 0.00 H new ATOM 0 HE21 GLN A 27 2.499 2.396 1.379 1.00 0.00 H new ATOM 0 HE22 GLN A 27 2.573 3.716 2.552 1.00 0.00 H new ATOM 394 N CYS A 28 5.109 0.814 -2.489 1.00 0.00 N ATOM 395 CA CYS A 28 3.976 0.878 -3.404 1.00 0.00 C ATOM 396 C CYS A 28 2.679 1.210 -2.677 1.00 0.00 C ATOM 397 O CYS A 28 2.134 0.370 -1.960 1.00 0.00 O ATOM 398 CB CYS A 28 3.785 -0.444 -4.146 1.00 0.00 C ATOM 399 SG CYS A 28 3.129 -0.257 -5.835 1.00 0.00 S ATOM 0 H CYS A 28 5.850 0.180 -2.788 1.00 0.00 H new ATOM 0 HA CYS A 28 4.205 1.672 -4.115 1.00 0.00 H new ATOM 0 HB2 CYS A 28 4.742 -0.963 -4.194 1.00 0.00 H new ATOM 0 HB3 CYS A 28 3.108 -1.077 -3.572 1.00 0.00 H new ATOM 404 N MET A 29 2.169 2.418 -2.879 1.00 0.00 N ATOM 405 CA MET A 29 0.913 2.813 -2.249 1.00 0.00 C ATOM 406 C MET A 29 -0.265 2.153 -2.962 1.00 0.00 C ATOM 407 O MET A 29 -1.147 2.832 -3.484 1.00 0.00 O ATOM 408 CB MET A 29 0.743 4.334 -2.267 1.00 0.00 C ATOM 409 CG MET A 29 -0.242 4.840 -1.225 1.00 0.00 C ATOM 410 SD MET A 29 0.390 6.249 -0.295 1.00 0.00 S ATOM 411 CE MET A 29 0.573 5.525 1.333 1.00 0.00 C ATOM 0 H MET A 29 2.598 3.134 -3.466 1.00 0.00 H new ATOM 0 HA MET A 29 0.938 2.481 -1.211 1.00 0.00 H new ATOM 0 HB2 MET A 29 1.712 4.803 -2.099 1.00 0.00 H new ATOM 0 HB3 MET A 29 0.406 4.644 -3.256 1.00 0.00 H new ATOM 0 HG2 MET A 29 -1.172 5.123 -1.718 1.00 0.00 H new ATOM 0 HG3 MET A 29 -0.481 4.032 -0.534 1.00 0.00 H new ATOM 0 HE1 MET A 29 1.265 6.126 1.923 1.00 0.00 H new ATOM 0 HE2 MET A 29 -0.397 5.496 1.829 1.00 0.00 H new ATOM 0 HE3 MET A 29 0.963 4.511 1.239 1.00 0.00 H new ATOM 874 N CYS A 59 -3.898 -6.752 -5.587 1.00 0.00 N ATOM 875 CA CYS A 59 -2.993 -5.963 -4.758 1.00 0.00 C ATOM 876 C CYS A 59 -1.614 -5.894 -5.404 1.00 0.00 C ATOM 877 O CYS A 59 -1.072 -6.911 -5.837 1.00 0.00 O ATOM 878 CB CYS A 59 -2.890 -6.566 -3.356 1.00 0.00 C ATOM 879 SG CYS A 59 -3.197 -8.361 -3.296 1.00 0.00 S ATOM 0 HA CYS A 59 -3.392 -4.952 -4.672 1.00 0.00 H new ATOM 0 HB2 CYS A 59 -1.896 -6.364 -2.957 1.00 0.00 H new ATOM 0 HB3 CYS A 59 -3.603 -6.064 -2.702 1.00 0.00 H new ATOM 0 HG CYS A 59 -3.773 -8.740 -4.398 1.00 0.00 H new ATOM 884 N CYS A 60 -1.056 -4.691 -5.486 1.00 0.00 N ATOM 885 CA CYS A 60 0.253 -4.505 -6.102 1.00 0.00 C ATOM 886 C CYS A 60 1.377 -4.553 -5.076 1.00 0.00 C ATOM 887 O CYS A 60 1.835 -3.518 -4.591 1.00 0.00 O ATOM 888 CB CYS A 60 0.304 -3.178 -6.854 1.00 0.00 C ATOM 889 SG CYS A 60 -0.236 -1.745 -5.869 1.00 0.00 S ATOM 0 H CYS A 60 -1.486 -3.835 -5.136 1.00 0.00 H new ATOM 0 HA CYS A 60 0.399 -5.328 -6.801 1.00 0.00 H new ATOM 0 HB2 CYS A 60 1.324 -3.006 -7.197 1.00 0.00 H new ATOM 0 HB3 CYS A 60 -0.323 -3.252 -7.743 1.00 0.00 H new ATOM 894 N VAL A 61 1.835 -5.760 -4.769 1.00 0.00 N ATOM 895 CA VAL A 61 2.926 -5.942 -3.824 1.00 0.00 C ATOM 896 C VAL A 61 4.255 -5.955 -4.567 1.00 0.00 C ATOM 897 O VAL A 61 4.971 -6.954 -4.555 1.00 0.00 O ATOM 898 CB VAL A 61 2.779 -7.257 -3.032 1.00 0.00 C ATOM 899 CG1 VAL A 61 3.166 -7.048 -1.577 1.00 0.00 C ATOM 900 CG2 VAL A 61 1.361 -7.797 -3.145 1.00 0.00 C ATOM 0 H VAL A 61 1.467 -6.627 -5.161 1.00 0.00 H new ATOM 0 HA VAL A 61 2.895 -5.111 -3.120 1.00 0.00 H new ATOM 0 HB VAL A 61 3.456 -7.996 -3.461 1.00 0.00 H new ATOM 0 HG11 VAL A 61 3.056 -7.986 -1.033 1.00 0.00 H new ATOM 0 HG12 VAL A 61 4.202 -6.715 -1.520 1.00 0.00 H new ATOM 0 HG13 VAL A 61 2.517 -6.293 -1.133 1.00 0.00 H new ATOM 0 HG21 VAL A 61 1.279 -8.725 -2.579 1.00 0.00 H new ATOM 0 HG22 VAL A 61 0.660 -7.065 -2.745 1.00 0.00 H new ATOM 0 HG23 VAL A 61 1.127 -7.989 -4.192 1.00 0.00 H new ATOM 910 N ALA A 62 4.572 -4.837 -5.219 1.00 0.00 N ATOM 911 CA ALA A 62 5.811 -4.715 -5.983 1.00 0.00 C ATOM 912 C ALA A 62 6.072 -5.956 -6.833 1.00 0.00 C ATOM 913 O ALA A 62 6.190 -7.066 -6.317 1.00 0.00 O ATOM 914 CB ALA A 62 6.975 -4.462 -5.048 1.00 0.00 C ATOM 0 H ALA A 62 3.986 -4.002 -5.233 1.00 0.00 H new ATOM 0 HA ALA A 62 5.705 -3.868 -6.661 1.00 0.00 H new ATOM 0 HB1 ALA A 62 7.894 -4.373 -5.627 1.00 0.00 H new ATOM 0 HB2 ALA A 62 6.803 -3.539 -4.495 1.00 0.00 H new ATOM 0 HB3 ALA A 62 7.067 -5.293 -4.348 1.00 0.00 H new ATOM 920 N LYS A 63 6.182 -5.755 -8.141 1.00 0.00 N ATOM 921 CA LYS A 63 6.450 -6.842 -9.062 1.00 0.00 C ATOM 922 C LYS A 63 7.841 -7.381 -8.804 1.00 0.00 C ATOM 923 O LYS A 63 8.087 -8.585 -8.869 1.00 0.00 O ATOM 924 CB LYS A 63 6.340 -6.348 -10.502 1.00 0.00 C ATOM 925 CG LYS A 63 6.275 -7.471 -11.518 1.00 0.00 C ATOM 926 CD LYS A 63 6.564 -6.969 -12.924 1.00 0.00 C ATOM 927 CE LYS A 63 5.292 -6.857 -13.750 1.00 0.00 C ATOM 928 NZ LYS A 63 5.048 -8.079 -14.565 1.00 0.00 N ATOM 0 H LYS A 63 6.088 -4.842 -8.585 1.00 0.00 H new ATOM 0 HA LYS A 63 5.718 -7.635 -8.910 1.00 0.00 H new ATOM 0 HB2 LYS A 63 5.449 -5.728 -10.599 1.00 0.00 H new ATOM 0 HB3 LYS A 63 7.197 -5.713 -10.727 1.00 0.00 H new ATOM 0 HG2 LYS A 63 6.994 -8.245 -11.252 1.00 0.00 H new ATOM 0 HG3 LYS A 63 5.287 -7.931 -11.491 1.00 0.00 H new ATOM 0 HD2 LYS A 63 7.051 -5.995 -12.871 1.00 0.00 H new ATOM 0 HD3 LYS A 63 7.260 -7.647 -13.417 1.00 0.00 H new ATOM 0 HE2 LYS A 63 4.443 -6.687 -13.088 1.00 0.00 H new ATOM 0 HE3 LYS A 63 5.362 -5.990 -14.407 1.00 0.00 H new ATOM 0 HZ1 LYS A 63 4.172 -7.962 -15.113 1.00 0.00 H new ATOM 0 HZ2 LYS A 63 5.846 -8.227 -15.215 1.00 0.00 H new ATOM 0 HZ3 LYS A 63 4.956 -8.903 -13.937 1.00 0.00 H new ATOM 942 N SER A 64 8.741 -6.463 -8.487 1.00 0.00 N ATOM 943 CA SER A 64 10.115 -6.807 -8.185 1.00 0.00 C ATOM 944 C SER A 64 10.668 -5.848 -7.139 1.00 0.00 C ATOM 945 O SER A 64 10.896 -4.673 -7.418 1.00 0.00 O ATOM 946 CB SER A 64 10.976 -6.774 -9.445 1.00 0.00 C ATOM 947 OG SER A 64 10.637 -7.832 -10.326 1.00 0.00 O ATOM 0 H SER A 64 8.538 -5.465 -8.433 1.00 0.00 H new ATOM 0 HA SER A 64 10.140 -7.822 -7.789 1.00 0.00 H new ATOM 0 HB2 SER A 64 10.845 -5.818 -9.953 1.00 0.00 H new ATOM 0 HB3 SER A 64 12.028 -6.848 -9.171 1.00 0.00 H new ATOM 0 HG SER A 64 11.202 -7.786 -11.125 1.00 0.00 H new ATOM 953 N TYR A 65 10.861 -6.358 -5.934 1.00 0.00 N ATOM 954 CA TYR A 65 11.370 -5.556 -4.823 1.00 0.00 C ATOM 955 C TYR A 65 12.844 -5.776 -4.609 1.00 0.00 C ATOM 956 O TYR A 65 13.415 -6.768 -5.062 1.00 0.00 O ATOM 957 CB TYR A 65 10.674 -5.940 -3.524 1.00 0.00 C ATOM 958 CG TYR A 65 10.727 -7.418 -3.231 1.00 0.00 C ATOM 959 CD1 TYR A 65 11.908 -8.022 -2.819 1.00 0.00 C ATOM 960 CD2 TYR A 65 9.597 -8.207 -3.368 1.00 0.00 C ATOM 961 CE1 TYR A 65 11.957 -9.378 -2.552 1.00 0.00 C ATOM 962 CE2 TYR A 65 9.636 -9.562 -3.103 1.00 0.00 C ATOM 963 CZ TYR A 65 10.819 -10.143 -2.695 1.00 0.00 C ATOM 964 OH TYR A 65 10.862 -11.492 -2.430 1.00 0.00 O ATOM 0 H TYR A 65 10.672 -7.331 -5.695 1.00 0.00 H new ATOM 0 HA TYR A 65 11.179 -4.514 -5.082 1.00 0.00 H new ATOM 0 HB2 TYR A 65 11.135 -5.397 -2.699 1.00 0.00 H new ATOM 0 HB3 TYR A 65 9.632 -5.624 -3.571 1.00 0.00 H new ATOM 0 HD1 TYR A 65 12.800 -7.424 -2.706 1.00 0.00 H new ATOM 0 HD2 TYR A 65 8.670 -7.755 -3.687 1.00 0.00 H new ATOM 0 HE1 TYR A 65 12.882 -9.835 -2.233 1.00 0.00 H new ATOM 0 HE2 TYR A 65 8.746 -10.163 -3.215 1.00 0.00 H new ATOM 0 HH TYR A 65 9.976 -11.883 -2.579 1.00 0.00 H new ATOM 974 N ASN A 66 13.439 -4.879 -3.847 1.00 0.00 N ATOM 975 CA ASN A 66 14.849 -5.024 -3.493 1.00 0.00 C ATOM 976 C ASN A 66 15.013 -4.572 -2.066 1.00 0.00 C ATOM 977 O ASN A 66 16.071 -4.131 -1.618 1.00 0.00 O ATOM 978 CB ASN A 66 15.765 -4.268 -4.453 1.00 0.00 C ATOM 979 CG ASN A 66 17.216 -4.690 -4.322 1.00 0.00 C ATOM 980 OD1 ASN A 66 17.527 -5.881 -4.283 1.00 0.00 O ATOM 981 ND2 ASN A 66 18.114 -3.713 -4.248 1.00 0.00 N ATOM 0 H ASN A 66 12.982 -4.052 -3.463 1.00 0.00 H new ATOM 0 HA ASN A 66 15.148 -6.068 -3.583 1.00 0.00 H new ATOM 0 HB2 ASN A 66 15.432 -4.436 -5.477 1.00 0.00 H new ATOM 0 HB3 ASN A 66 15.682 -3.198 -4.263 1.00 0.00 H new ATOM 0 HD21 ASN A 66 19.105 -3.937 -4.155 1.00 0.00 H new ATOM 0 HD22 ASN A 66 17.812 -2.739 -4.284 1.00 0.00 H new ATOM 988 N ARG A 67 13.896 -4.719 -1.387 1.00 0.00 N ATOM 989 CA ARG A 67 13.726 -4.380 0.018 1.00 0.00 C ATOM 990 C ARG A 67 15.035 -4.004 0.688 1.00 0.00 C ATOM 991 O ARG A 67 16.053 -4.679 0.536 1.00 0.00 O ATOM 992 CB ARG A 67 13.073 -5.553 0.743 1.00 0.00 C ATOM 993 CG ARG A 67 13.655 -6.891 0.341 1.00 0.00 C ATOM 994 CD ARG A 67 13.695 -7.864 1.509 1.00 0.00 C ATOM 995 NE ARG A 67 15.061 -8.238 1.859 1.00 0.00 N ATOM 996 CZ ARG A 67 15.915 -8.791 1.004 1.00 0.00 C ATOM 997 NH1 ARG A 67 15.538 -9.041 -0.243 1.00 0.00 N ATOM 998 NH2 ARG A 67 17.142 -9.098 1.397 1.00 0.00 N ATOM 0 H ARG A 67 13.046 -5.092 -1.810 1.00 0.00 H new ATOM 0 HA ARG A 67 13.084 -3.501 0.075 1.00 0.00 H new ATOM 0 HB2 ARG A 67 13.190 -5.420 1.818 1.00 0.00 H new ATOM 0 HB3 ARG A 67 12.003 -5.551 0.536 1.00 0.00 H new ATOM 0 HG2 ARG A 67 13.061 -7.318 -0.467 1.00 0.00 H new ATOM 0 HG3 ARG A 67 14.664 -6.747 -0.047 1.00 0.00 H new ATOM 0 HD2 ARG A 67 13.209 -7.413 2.374 1.00 0.00 H new ATOM 0 HD3 ARG A 67 13.127 -8.759 1.255 1.00 0.00 H new ATOM 0 HE ARG A 67 15.378 -8.065 2.813 1.00 0.00 H new ATOM 0 HH11 ARG A 67 14.592 -8.809 -0.546 1.00 0.00 H new ATOM 0 HH12 ARG A 67 16.194 -9.465 -0.899 1.00 0.00 H new ATOM 0 HH21 ARG A 67 17.432 -8.910 2.357 1.00 0.00 H new ATOM 0 HH22 ARG A 67 17.797 -9.522 0.740 1.00 0.00 H new ATOM 1012 N VAL A 68 14.981 -2.918 1.438 1.00 0.00 N ATOM 1013 CA VAL A 68 16.141 -2.415 2.155 1.00 0.00 C ATOM 1014 C VAL A 68 15.881 -2.396 3.655 1.00 0.00 C ATOM 1015 O VAL A 68 16.174 -1.421 4.340 1.00 0.00 O ATOM 1016 CB VAL A 68 16.527 -1.001 1.663 1.00 0.00 C ATOM 1017 CG1 VAL A 68 16.219 -0.853 0.181 1.00 0.00 C ATOM 1018 CG2 VAL A 68 15.808 0.088 2.448 1.00 0.00 C ATOM 0 H VAL A 68 14.136 -2.361 1.568 1.00 0.00 H new ATOM 0 HA VAL A 68 16.974 -3.088 1.954 1.00 0.00 H new ATOM 0 HB VAL A 68 17.598 -0.883 1.826 1.00 0.00 H new ATOM 0 HG11 VAL A 68 16.496 0.148 -0.150 1.00 0.00 H new ATOM 0 HG12 VAL A 68 16.786 -1.592 -0.384 1.00 0.00 H new ATOM 0 HG13 VAL A 68 15.153 -1.008 0.014 1.00 0.00 H new ATOM 0 HG21 VAL A 68 16.107 1.066 2.071 1.00 0.00 H new ATOM 0 HG22 VAL A 68 14.731 -0.031 2.333 1.00 0.00 H new ATOM 0 HG23 VAL A 68 16.071 0.010 3.503 1.00 0.00 H new ATOM 1028 N THR A 69 15.322 -3.493 4.147 1.00 0.00 N ATOM 1029 CA THR A 69 14.996 -3.631 5.562 1.00 0.00 C ATOM 1030 C THR A 69 15.692 -2.570 6.401 1.00 0.00 C ATOM 1031 O THR A 69 16.920 -2.480 6.424 1.00 0.00 O ATOM 1032 CB THR A 69 15.363 -5.018 6.080 1.00 0.00 C ATOM 1033 OG1 THR A 69 14.636 -6.021 5.394 1.00 0.00 O ATOM 1034 CG2 THR A 69 15.093 -5.180 7.563 1.00 0.00 C ATOM 0 H THR A 69 15.083 -4.308 3.582 1.00 0.00 H new ATOM 0 HA THR A 69 13.919 -3.494 5.654 1.00 0.00 H new ATOM 0 HB THR A 69 16.433 -5.126 5.903 1.00 0.00 H new ATOM 0 HG1 THR A 69 14.888 -6.902 5.741 1.00 0.00 H new ATOM 0 HG21 THR A 69 15.373 -6.186 7.876 1.00 0.00 H new ATOM 0 HG22 THR A 69 15.679 -4.450 8.121 1.00 0.00 H new ATOM 0 HG23 THR A 69 14.033 -5.021 7.759 1.00 0.00 H new ATOM 1042 N VAL A 70 14.892 -1.767 7.083 1.00 0.00 N ATOM 1043 CA VAL A 70 15.414 -0.699 7.927 1.00 0.00 C ATOM 1044 C VAL A 70 14.708 -0.635 9.263 1.00 0.00 C ATOM 1045 O VAL A 70 14.066 -1.586 9.704 1.00 0.00 O ATOM 1046 CB VAL A 70 15.260 0.678 7.271 1.00 0.00 C ATOM 1047 CG1 VAL A 70 16.515 1.512 7.471 1.00 0.00 C ATOM 1048 CG2 VAL A 70 14.934 0.542 5.798 1.00 0.00 C ATOM 0 H VAL A 70 13.874 -1.833 7.070 1.00 0.00 H new ATOM 0 HA VAL A 70 16.469 -0.936 8.068 1.00 0.00 H new ATOM 0 HB VAL A 70 14.429 1.192 7.754 1.00 0.00 H new ATOM 0 HG11 VAL A 70 16.384 2.485 6.998 1.00 0.00 H new ATOM 0 HG12 VAL A 70 16.695 1.648 8.537 1.00 0.00 H new ATOM 0 HG13 VAL A 70 17.367 1.001 7.022 1.00 0.00 H new ATOM 0 HG21 VAL A 70 14.830 1.533 5.355 1.00 0.00 H new ATOM 0 HG22 VAL A 70 15.737 0.003 5.296 1.00 0.00 H new ATOM 0 HG23 VAL A 70 14.000 -0.008 5.681 1.00 0.00 H new ATOM 1058 N MET A 71 14.856 0.519 9.889 1.00 0.00 N ATOM 1059 CA MET A 71 14.269 0.797 11.186 1.00 0.00 C ATOM 1060 C MET A 71 13.222 -0.239 11.581 1.00 0.00 C ATOM 1061 O MET A 71 12.157 -0.328 10.970 1.00 0.00 O ATOM 1062 CB MET A 71 13.648 2.195 11.202 1.00 0.00 C ATOM 1063 CG MET A 71 13.008 2.589 9.882 1.00 0.00 C ATOM 1064 SD MET A 71 11.735 3.852 10.076 1.00 0.00 S ATOM 1065 CE MET A 71 12.739 5.287 10.450 1.00 0.00 C ATOM 0 H MET A 71 15.393 1.297 9.506 1.00 0.00 H new ATOM 0 HA MET A 71 15.075 0.747 11.918 1.00 0.00 H new ATOM 0 HB2 MET A 71 12.896 2.241 11.989 1.00 0.00 H new ATOM 0 HB3 MET A 71 14.419 2.923 11.455 1.00 0.00 H new ATOM 0 HG2 MET A 71 13.779 2.957 9.205 1.00 0.00 H new ATOM 0 HG3 MET A 71 12.570 1.706 9.417 1.00 0.00 H new ATOM 0 HE1 MET A 71 12.094 6.154 10.597 1.00 0.00 H new ATOM 0 HE2 MET A 71 13.313 5.103 11.358 1.00 0.00 H new ATOM 0 HE3 MET A 71 13.422 5.479 9.622 1.00 0.00 H new ATOM 1075 N GLY A 72 13.527 -1.011 12.617 1.00 0.00 N ATOM 1076 CA GLY A 72 12.599 -2.020 13.088 1.00 0.00 C ATOM 1077 C GLY A 72 12.551 -3.246 12.197 1.00 0.00 C ATOM 1078 O GLY A 72 11.697 -4.113 12.376 1.00 0.00 O ATOM 0 H GLY A 72 14.401 -0.956 13.139 1.00 0.00 H new ATOM 0 HA2 GLY A 72 12.881 -2.322 14.097 1.00 0.00 H new ATOM 0 HA3 GLY A 72 11.601 -1.586 13.153 1.00 0.00 H new ATOM 1082 N GLY A 73 13.467 -3.325 11.239 1.00 0.00 N ATOM 1083 CA GLY A 73 13.497 -4.463 10.341 1.00 0.00 C ATOM 1084 C GLY A 73 12.445 -4.371 9.254 1.00 0.00 C ATOM 1085 O GLY A 73 12.069 -5.380 8.658 1.00 0.00 O ATOM 0 H GLY A 73 14.187 -2.623 11.069 1.00 0.00 H new ATOM 0 HA2 GLY A 73 14.483 -4.534 9.883 1.00 0.00 H new ATOM 0 HA3 GLY A 73 13.345 -5.378 10.914 1.00 0.00 H new ATOM 1089 N PHE A 74 11.972 -3.157 8.991 1.00 0.00 N ATOM 1090 CA PHE A 74 10.960 -2.939 7.963 1.00 0.00 C ATOM 1091 C PHE A 74 11.395 -3.553 6.645 1.00 0.00 C ATOM 1092 O PHE A 74 12.410 -4.243 6.576 1.00 0.00 O ATOM 1093 CB PHE A 74 10.703 -1.446 7.768 1.00 0.00 C ATOM 1094 CG PHE A 74 10.026 -0.794 8.936 1.00 0.00 C ATOM 1095 CD1 PHE A 74 9.038 -1.460 9.639 1.00 0.00 C ATOM 1096 CD2 PHE A 74 10.381 0.483 9.330 1.00 0.00 C ATOM 1097 CE1 PHE A 74 8.415 -0.862 10.716 1.00 0.00 C ATOM 1098 CE2 PHE A 74 9.763 1.088 10.405 1.00 0.00 C ATOM 1099 CZ PHE A 74 8.777 0.414 11.100 1.00 0.00 C ATOM 0 H PHE A 74 12.272 -2.311 9.474 1.00 0.00 H new ATOM 0 HA PHE A 74 10.039 -3.419 8.294 1.00 0.00 H new ATOM 0 HB2 PHE A 74 11.653 -0.944 7.583 1.00 0.00 H new ATOM 0 HB3 PHE A 74 10.089 -1.305 6.878 1.00 0.00 H new ATOM 0 HD1 PHE A 74 8.751 -2.458 9.342 1.00 0.00 H new ATOM 0 HD2 PHE A 74 11.151 1.013 8.790 1.00 0.00 H new ATOM 0 HE1 PHE A 74 7.645 -1.392 11.258 1.00 0.00 H new ATOM 0 HE2 PHE A 74 10.049 2.086 10.703 1.00 0.00 H new ATOM 0 HZ PHE A 74 8.291 0.884 11.942 1.00 0.00 H new ATOM 1109 N LYS A 75 10.619 -3.295 5.602 1.00 0.00 N ATOM 1110 CA LYS A 75 10.921 -3.821 4.278 1.00 0.00 C ATOM 1111 C LYS A 75 10.141 -3.072 3.199 1.00 0.00 C ATOM 1112 O LYS A 75 8.975 -3.370 2.942 1.00 0.00 O ATOM 1113 CB LYS A 75 10.599 -5.315 4.217 1.00 0.00 C ATOM 1114 CG LYS A 75 11.314 -6.131 5.282 1.00 0.00 C ATOM 1115 CD LYS A 75 11.199 -7.623 5.023 1.00 0.00 C ATOM 1116 CE LYS A 75 11.227 -8.414 6.321 1.00 0.00 C ATOM 1117 NZ LYS A 75 12.341 -9.403 6.350 1.00 0.00 N ATOM 0 H LYS A 75 9.775 -2.724 5.647 1.00 0.00 H new ATOM 0 HA LYS A 75 11.985 -3.677 4.091 1.00 0.00 H new ATOM 0 HB2 LYS A 75 9.523 -5.452 4.326 1.00 0.00 H new ATOM 0 HB3 LYS A 75 10.871 -5.698 3.233 1.00 0.00 H new ATOM 0 HG2 LYS A 75 12.366 -5.847 5.311 1.00 0.00 H new ATOM 0 HG3 LYS A 75 10.894 -5.899 6.261 1.00 0.00 H new ATOM 0 HD2 LYS A 75 10.272 -7.831 4.488 1.00 0.00 H new ATOM 0 HD3 LYS A 75 12.017 -7.947 4.380 1.00 0.00 H new ATOM 0 HE2 LYS A 75 11.330 -7.728 7.161 1.00 0.00 H new ATOM 0 HE3 LYS A 75 10.278 -8.934 6.449 1.00 0.00 H new ATOM 0 HZ1 LYS A 75 12.323 -9.920 7.252 1.00 0.00 H new ATOM 0 HZ2 LYS A 75 12.230 -10.075 5.564 1.00 0.00 H new ATOM 0 HZ3 LYS A 75 13.249 -8.906 6.254 1.00 0.00 H new ATOM 1131 N VAL A 76 10.796 -2.101 2.570 1.00 0.00 N ATOM 1132 CA VAL A 76 10.172 -1.306 1.512 1.00 0.00 C ATOM 1133 C VAL A 76 10.292 -1.986 0.197 1.00 0.00 C ATOM 1134 O VAL A 76 10.009 -1.403 -0.850 1.00 0.00 O ATOM 1135 CB VAL A 76 10.846 0.062 1.373 1.00 0.00 C ATOM 1136 CG1 VAL A 76 10.482 0.935 2.570 1.00 0.00 C ATOM 1137 CG2 VAL A 76 12.357 -0.178 1.295 1.00 0.00 C ATOM 0 H VAL A 76 11.762 -1.843 2.774 1.00 0.00 H new ATOM 0 HA VAL A 76 9.125 -1.187 1.792 1.00 0.00 H new ATOM 0 HB VAL A 76 10.511 0.582 0.476 1.00 0.00 H new ATOM 0 HG11 VAL A 76 10.962 1.908 2.470 1.00 0.00 H new ATOM 0 HG12 VAL A 76 9.401 1.066 2.609 1.00 0.00 H new ATOM 0 HG13 VAL A 76 10.823 0.455 3.487 1.00 0.00 H new ATOM 0 HG21 VAL A 76 12.872 0.777 1.195 1.00 0.00 H new ATOM 0 HG22 VAL A 76 12.693 -0.679 2.203 1.00 0.00 H new ATOM 0 HG23 VAL A 76 12.582 -0.804 0.431 1.00 0.00 H new ATOM 1147 N GLU A 77 10.730 -3.209 0.256 1.00 0.00 N ATOM 1148 CA GLU A 77 10.923 -3.977 -0.952 1.00 0.00 C ATOM 1149 C GLU A 77 11.278 -2.992 -2.045 1.00 0.00 C ATOM 1150 O GLU A 77 10.792 -3.084 -3.166 1.00 0.00 O ATOM 1151 CB GLU A 77 9.632 -4.726 -1.280 1.00 0.00 C ATOM 1152 CG GLU A 77 9.694 -6.209 -0.970 1.00 0.00 C ATOM 1153 CD GLU A 77 9.276 -6.526 0.453 1.00 0.00 C ATOM 1154 OE1 GLU A 77 8.322 -5.888 0.946 1.00 0.00 O ATOM 1155 OE2 GLU A 77 9.904 -7.410 1.073 1.00 0.00 O ATOM 0 H GLU A 77 10.961 -3.700 1.120 1.00 0.00 H new ATOM 0 HA GLU A 77 11.717 -4.716 -0.845 1.00 0.00 H new ATOM 0 HB2 GLU A 77 8.811 -4.280 -0.719 1.00 0.00 H new ATOM 0 HB3 GLU A 77 9.404 -4.594 -2.338 1.00 0.00 H new ATOM 0 HG2 GLU A 77 9.048 -6.748 -1.663 1.00 0.00 H new ATOM 0 HG3 GLU A 77 10.710 -6.569 -1.135 1.00 0.00 H new ATOM 1162 N ASN A 78 12.102 -2.011 -1.648 1.00 0.00 N ATOM 1163 CA ASN A 78 12.510 -0.899 -2.511 1.00 0.00 C ATOM 1164 C ASN A 78 12.022 -1.205 -3.892 1.00 0.00 C ATOM 1165 O ASN A 78 12.780 -1.393 -4.844 1.00 0.00 O ATOM 1166 CB ASN A 78 14.010 -0.671 -2.487 1.00 0.00 C ATOM 1167 CG ASN A 78 14.735 -1.903 -2.897 1.00 0.00 C ATOM 1168 OD1 ASN A 78 14.158 -2.756 -3.558 1.00 0.00 O ATOM 1169 ND2 ASN A 78 15.998 -2.003 -2.519 1.00 0.00 N ATOM 0 H ASN A 78 12.505 -1.969 -0.712 1.00 0.00 H new ATOM 0 HA ASN A 78 12.071 0.030 -2.147 1.00 0.00 H new ATOM 0 HB2 ASN A 78 14.269 0.149 -3.156 1.00 0.00 H new ATOM 0 HB3 ASN A 78 14.322 -0.376 -1.485 1.00 0.00 H new ATOM 0 HD21 ASN A 78 16.544 -2.824 -2.778 1.00 0.00 H new ATOM 0 HD22 ASN A 78 16.426 -1.259 -1.968 1.00 0.00 H new ATOM 1176 N HIS A 79 10.720 -1.329 -3.933 1.00 0.00 N ATOM 1177 CA HIS A 79 9.998 -1.705 -5.115 1.00 0.00 C ATOM 1178 C HIS A 79 10.677 -1.302 -6.396 1.00 0.00 C ATOM 1179 O HIS A 79 10.767 -0.129 -6.753 1.00 0.00 O ATOM 1180 CB HIS A 79 8.580 -1.172 -5.064 1.00 0.00 C ATOM 1181 CG HIS A 79 7.857 -1.703 -3.893 1.00 0.00 C ATOM 1182 ND1 HIS A 79 8.294 -2.558 -2.954 1.00 0.00 N flip ATOM 1183 CD2 HIS A 79 6.573 -1.385 -3.566 1.00 0.00 C flip ATOM 1184 CE1 HIS A 79 7.279 -2.779 -2.027 1.00 0.00 C flip ATOM 1185 NE2 HIS A 79 6.262 -2.046 -2.444 1.00 0.00 N flip ATOM 0 H HIS A 79 10.121 -1.167 -3.124 1.00 0.00 H new ATOM 0 HA HIS A 79 9.975 -2.795 -5.122 1.00 0.00 H new ATOM 0 HB2 HIS A 79 8.598 -0.083 -5.021 1.00 0.00 H new ATOM 0 HB3 HIS A 79 8.052 -1.446 -5.977 1.00 0.00 H new ATOM 0 HD1 HIS A 79 9.223 -2.979 -2.925 1.00 0.00 H new ATOM 0 HD2 HIS A 79 5.923 -0.719 -4.114 1.00 0.00 H new ATOM 0 HE1 HIS A 79 7.315 -3.414 -1.154 1.00 0.00 H new ATOM 1193 N THR A 80 11.108 -2.317 -7.100 1.00 0.00 N ATOM 1194 CA THR A 80 11.746 -2.142 -8.388 1.00 0.00 C ATOM 1195 C THR A 80 10.669 -2.146 -9.461 1.00 0.00 C ATOM 1196 O THR A 80 10.878 -1.689 -10.585 1.00 0.00 O ATOM 1197 CB THR A 80 12.754 -3.259 -8.626 1.00 0.00 C ATOM 1198 OG1 THR A 80 12.152 -4.337 -9.317 1.00 0.00 O ATOM 1199 CG2 THR A 80 13.337 -3.803 -7.340 1.00 0.00 C ATOM 0 H THR A 80 11.029 -3.289 -6.801 1.00 0.00 H new ATOM 0 HA THR A 80 12.285 -1.195 -8.418 1.00 0.00 H new ATOM 0 HB THR A 80 13.555 -2.816 -9.217 1.00 0.00 H new ATOM 0 HG1 THR A 80 11.213 -4.414 -9.048 1.00 0.00 H new ATOM 0 HG21 THR A 80 14.049 -4.596 -7.570 1.00 0.00 H new ATOM 0 HG22 THR A 80 13.847 -3.002 -6.804 1.00 0.00 H new ATOM 0 HG23 THR A 80 12.536 -4.203 -6.718 1.00 0.00 H new ATOM 1207 N ALA A 81 9.504 -2.663 -9.078 1.00 0.00 N ATOM 1208 CA ALA A 81 8.353 -2.736 -9.966 1.00 0.00 C ATOM 1209 C ALA A 81 7.094 -3.041 -9.160 1.00 0.00 C ATOM 1210 O ALA A 81 7.179 -3.574 -8.055 1.00 0.00 O ATOM 1211 CB ALA A 81 8.575 -3.797 -11.034 1.00 0.00 C ATOM 0 H ALA A 81 9.334 -3.041 -8.146 1.00 0.00 H new ATOM 0 HA ALA A 81 8.226 -1.774 -10.462 1.00 0.00 H new ATOM 0 HB1 ALA A 81 7.706 -3.840 -11.690 1.00 0.00 H new ATOM 0 HB2 ALA A 81 9.459 -3.545 -11.619 1.00 0.00 H new ATOM 0 HB3 ALA A 81 8.719 -4.767 -10.559 1.00 0.00 H new ATOM 1217 N CYS A 82 5.930 -2.711 -9.709 1.00 0.00 N ATOM 1218 CA CYS A 82 4.668 -2.970 -9.018 1.00 0.00 C ATOM 1219 C CYS A 82 3.608 -3.481 -9.988 1.00 0.00 C ATOM 1220 O CYS A 82 3.628 -3.151 -11.174 1.00 0.00 O ATOM 1221 CB CYS A 82 4.165 -1.718 -8.302 1.00 0.00 C ATOM 1222 SG CYS A 82 3.459 -2.078 -6.661 1.00 0.00 S ATOM 0 H CYS A 82 5.832 -2.267 -10.622 1.00 0.00 H new ATOM 0 HA CYS A 82 4.856 -3.742 -8.272 1.00 0.00 H new ATOM 0 HB2 CYS A 82 4.989 -1.013 -8.191 1.00 0.00 H new ATOM 0 HB3 CYS A 82 3.409 -1.231 -8.919 1.00 0.00 H new ATOM 1227 N HIS A 83 2.686 -4.293 -9.477 1.00 0.00 N ATOM 1228 CA HIS A 83 1.621 -4.853 -10.301 1.00 0.00 C ATOM 1229 C HIS A 83 0.482 -5.400 -9.441 1.00 0.00 C ATOM 1230 O HIS A 83 0.663 -6.365 -8.698 1.00 0.00 O ATOM 1231 CB HIS A 83 2.173 -5.960 -11.200 1.00 0.00 C ATOM 1232 CG HIS A 83 2.661 -7.159 -10.449 1.00 0.00 C ATOM 1233 ND1 HIS A 83 2.873 -8.384 -11.047 1.00 0.00 N ATOM 1234 CD2 HIS A 83 2.983 -7.319 -9.143 1.00 0.00 C ATOM 1235 CE1 HIS A 83 3.301 -9.245 -10.142 1.00 0.00 C ATOM 1236 NE2 HIS A 83 3.377 -8.625 -8.979 1.00 0.00 N ATOM 0 H HIS A 83 2.656 -4.577 -8.498 1.00 0.00 H new ATOM 0 HA HIS A 83 1.223 -4.050 -10.922 1.00 0.00 H new ATOM 0 HB2 HIS A 83 1.395 -6.271 -11.897 1.00 0.00 H new ATOM 0 HB3 HIS A 83 2.992 -5.557 -11.796 1.00 0.00 H new ATOM 0 HD2 HIS A 83 2.938 -6.562 -8.374 1.00 0.00 H new ATOM 0 HE1 HIS A 83 3.547 -10.281 -10.323 1.00 0.00 H new ATOM 0 HE2 HIS A 83 3.679 -9.047 -8.101 1.00 0.00 H new ATOM 1245 N CYS A 84 -0.692 -4.780 -9.547 1.00 0.00 N ATOM 1246 CA CYS A 84 -1.856 -5.215 -8.779 1.00 0.00 C ATOM 1247 C CYS A 84 -2.182 -6.675 -9.073 1.00 0.00 C ATOM 1248 O CYS A 84 -2.659 -7.009 -10.158 1.00 0.00 O ATOM 1249 CB CYS A 84 -3.071 -4.339 -9.097 1.00 0.00 C ATOM 1250 SG CYS A 84 -4.067 -3.894 -7.635 1.00 0.00 S ATOM 0 H CYS A 84 -0.862 -3.978 -10.155 1.00 0.00 H new ATOM 0 HA CYS A 84 -1.615 -5.115 -7.721 1.00 0.00 H new ATOM 0 HB2 CYS A 84 -2.730 -3.425 -9.583 1.00 0.00 H new ATOM 0 HB3 CYS A 84 -3.707 -4.862 -9.811 1.00 0.00 H new ATOM 0 HG CYS A 84 -4.184 -4.930 -6.858 1.00 0.00 H new