USER MOD reduce.3.24.130724 H: found=0, std=0, add=328, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 321 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 299 CYS SG : rot -10:sc= -1.35 USER MOD Set 1.2: A 302 CYS SG : rot 180:sc= -0.416 USER MOD Set 1.3: A 319 HIS : +bothHN:sc= -1.4! C(o=-6.5!,f=-11!) USER MOD Set 1.4: A 322 CYS SG : rot 172:sc= -3.3! USER MOD Set 2.1: A 311 CYS SG : rot 19:sc= 1.67! USER MOD Set 2.2: A 314 CYS SG : rot 74:sc= -0.712 USER MOD Set 2.3: A 337 CYS SG : rot -68:sc= 0.223 USER MOD Set 2.4: A 339 SER OG : rot 180:sc= 0 USER MOD Set 2.5: A 340 CYS SG : rot 134:sc= 1.88 USER MOD Set 3.1: A 295 ASN : amide:sc=-0.00363 K(o=0.1,f=-0.9) USER MOD Set 3.2: A 310 CYS SG : rot 36:sc= 0.105 USER MOD Single : A 324 SER OG : rot 180:sc= 0 USER MOD Single : A 332 SER OG : rot 180:sc= 0 USER MOD Single : A 334 THR OG1 : rot 32:sc= 0.265 USER MOD Single : A 338 SER OG : rot 180:sc= 0.00153 USER MOD ----------------------------------------------------------------- ATOM 85 N ASN A 295 -6.462 -1.540 -0.884 1.00 0.00 N ATOM 86 CA ASN A 295 -5.356 -0.682 -1.267 1.00 0.00 C ATOM 87 C ASN A 295 -5.366 0.520 -0.350 1.00 0.00 C ATOM 88 O ASN A 295 -6.308 1.314 -0.372 1.00 0.00 O ATOM 89 CB ASN A 295 -5.477 -0.234 -2.726 1.00 0.00 C ATOM 90 CG ASN A 295 -5.213 -1.352 -3.717 1.00 0.00 C ATOM 91 OD1 ASN A 295 -4.455 -2.282 -3.437 1.00 0.00 O ATOM 92 ND2 ASN A 295 -5.841 -1.268 -4.879 1.00 0.00 N ATOM 0 HA ASN A 295 -4.419 -1.231 -1.176 1.00 0.00 H new ATOM 0 HB2 ASN A 295 -6.477 0.165 -2.895 1.00 0.00 H new ATOM 0 HB3 ASN A 295 -4.775 0.579 -2.909 1.00 0.00 H new ATOM 0 HD21 ASN A 295 -5.706 -1.992 -5.585 1.00 0.00 H new ATOM 0 HD22 ASN A 295 -6.460 -0.480 -5.068 1.00 0.00 H new ATOM 99 N GLU A 296 -4.337 0.649 0.472 1.00 0.00 N ATOM 100 CA GLU A 296 -4.335 1.634 1.540 1.00 0.00 C ATOM 101 C GLU A 296 -4.367 3.041 0.966 1.00 0.00 C ATOM 102 O GLU A 296 -3.655 3.352 0.013 1.00 0.00 O ATOM 103 CB GLU A 296 -3.105 1.449 2.435 1.00 0.00 C ATOM 104 CG GLU A 296 -2.960 0.038 2.994 1.00 0.00 C ATOM 105 CD GLU A 296 -4.146 -0.393 3.830 1.00 0.00 C ATOM 106 OE1 GLU A 296 -5.167 -0.815 3.254 1.00 0.00 O ATOM 107 OE2 GLU A 296 -4.055 -0.323 5.064 1.00 0.00 O ATOM 0 H GLU A 296 -3.491 0.082 0.419 1.00 0.00 H new ATOM 0 HA GLU A 296 -5.229 1.488 2.146 1.00 0.00 H new ATOM 0 HB2 GLU A 296 -2.210 1.698 1.864 1.00 0.00 H new ATOM 0 HB3 GLU A 296 -3.160 2.155 3.264 1.00 0.00 H new ATOM 0 HG2 GLU A 296 -2.831 -0.662 2.169 1.00 0.00 H new ATOM 0 HG3 GLU A 296 -2.056 -0.015 3.601 1.00 0.00 H new ATOM 114 N ASP A 297 -5.216 3.881 1.529 1.00 0.00 N ATOM 115 CA ASP A 297 -5.344 5.260 1.076 1.00 0.00 C ATOM 116 C ASP A 297 -4.316 6.163 1.747 1.00 0.00 C ATOM 117 O ASP A 297 -4.556 7.356 1.927 1.00 0.00 O ATOM 118 CB ASP A 297 -6.747 5.789 1.360 1.00 0.00 C ATOM 119 CG ASP A 297 -7.823 5.039 0.610 1.00 0.00 C ATOM 120 OD1 ASP A 297 -8.107 5.401 -0.548 1.00 0.00 O ATOM 121 OD2 ASP A 297 -8.402 4.090 1.178 1.00 0.00 O ATOM 0 H ASP A 297 -5.831 3.634 2.304 1.00 0.00 H new ATOM 0 HA ASP A 297 -5.164 5.268 0.001 1.00 0.00 H new ATOM 0 HB2 ASP A 297 -6.944 5.723 2.430 1.00 0.00 H new ATOM 0 HB3 ASP A 297 -6.793 6.844 1.091 1.00 0.00 H new ATOM 126 N GLU A 298 -3.176 5.598 2.108 1.00 0.00 N ATOM 127 CA GLU A 298 -2.106 6.349 2.742 1.00 0.00 C ATOM 128 C GLU A 298 -0.768 5.967 2.139 1.00 0.00 C ATOM 129 O GLU A 298 -0.471 4.781 1.979 1.00 0.00 O ATOM 130 CB GLU A 298 -2.035 6.062 4.246 1.00 0.00 C ATOM 131 CG GLU A 298 -3.049 6.803 5.093 1.00 0.00 C ATOM 132 CD GLU A 298 -2.797 6.576 6.574 1.00 0.00 C ATOM 133 OE1 GLU A 298 -1.759 7.047 7.083 1.00 0.00 O ATOM 134 OE2 GLU A 298 -3.610 5.884 7.224 1.00 0.00 O ATOM 0 H GLU A 298 -2.967 4.609 1.970 1.00 0.00 H new ATOM 0 HA GLU A 298 -2.318 7.406 2.579 1.00 0.00 H new ATOM 0 HB2 GLU A 298 -2.168 4.991 4.402 1.00 0.00 H new ATOM 0 HB3 GLU A 298 -1.036 6.314 4.601 1.00 0.00 H new ATOM 0 HG2 GLU A 298 -3.001 7.869 4.872 1.00 0.00 H new ATOM 0 HG3 GLU A 298 -4.054 6.469 4.837 1.00 0.00 H new ATOM 141 N CYS A 299 0.028 6.960 1.783 1.00 0.00 N ATOM 142 CA CYS A 299 1.416 6.711 1.448 1.00 0.00 C ATOM 143 C CYS A 299 2.170 6.337 2.715 1.00 0.00 C ATOM 144 O CYS A 299 2.281 7.154 3.635 1.00 0.00 O ATOM 145 CB CYS A 299 2.062 7.936 0.801 1.00 0.00 C ATOM 146 SG CYS A 299 3.843 7.735 0.478 1.00 0.00 S ATOM 0 H CYS A 299 -0.260 7.936 1.719 1.00 0.00 H new ATOM 0 HA CYS A 299 1.460 5.894 0.728 1.00 0.00 H new ATOM 0 HB2 CYS A 299 1.553 8.151 -0.138 1.00 0.00 H new ATOM 0 HB3 CYS A 299 1.914 8.800 1.449 1.00 0.00 H new ATOM 0 HG CYS A 299 4.270 6.654 1.059 1.00 0.00 H new ATOM 151 N ALA A 300 2.642 5.093 2.771 1.00 0.00 N ATOM 152 CA ALA A 300 3.412 4.588 3.914 1.00 0.00 C ATOM 153 C ALA A 300 4.769 5.292 4.064 1.00 0.00 C ATOM 154 O ALA A 300 5.787 4.658 4.337 1.00 0.00 O ATOM 155 CB ALA A 300 3.608 3.085 3.779 1.00 0.00 C ATOM 0 H ALA A 300 2.504 4.406 2.030 1.00 0.00 H new ATOM 0 HA ALA A 300 2.840 4.805 4.816 1.00 0.00 H new ATOM 0 HB1 ALA A 300 4.180 2.715 4.630 1.00 0.00 H new ATOM 0 HB2 ALA A 300 2.636 2.592 3.753 1.00 0.00 H new ATOM 0 HB3 ALA A 300 4.148 2.870 2.857 1.00 0.00 H new ATOM 161 N VAL A 301 4.758 6.603 3.886 1.00 0.00 N ATOM 162 CA VAL A 301 5.934 7.441 4.060 1.00 0.00 C ATOM 163 C VAL A 301 5.543 8.758 4.727 1.00 0.00 C ATOM 164 O VAL A 301 6.046 9.084 5.802 1.00 0.00 O ATOM 165 CB VAL A 301 6.644 7.745 2.713 1.00 0.00 C ATOM 166 CG1 VAL A 301 7.835 8.671 2.920 1.00 0.00 C ATOM 167 CG2 VAL A 301 7.094 6.460 2.035 1.00 0.00 C ATOM 0 H VAL A 301 3.923 7.121 3.614 1.00 0.00 H new ATOM 0 HA VAL A 301 6.630 6.888 4.691 1.00 0.00 H new ATOM 0 HB VAL A 301 5.924 8.247 2.066 1.00 0.00 H new ATOM 0 HG11 VAL A 301 8.314 8.868 1.961 1.00 0.00 H new ATOM 0 HG12 VAL A 301 7.494 9.611 3.355 1.00 0.00 H new ATOM 0 HG13 VAL A 301 8.551 8.199 3.593 1.00 0.00 H new ATOM 0 HG21 VAL A 301 7.588 6.699 1.094 1.00 0.00 H new ATOM 0 HG22 VAL A 301 7.789 5.930 2.686 1.00 0.00 H new ATOM 0 HG23 VAL A 301 6.227 5.829 1.839 1.00 0.00 H new ATOM 177 N CYS A 302 4.623 9.493 4.117 1.00 0.00 N ATOM 178 CA CYS A 302 4.260 10.824 4.597 1.00 0.00 C ATOM 179 C CYS A 302 2.808 10.898 5.086 1.00 0.00 C ATOM 180 O CYS A 302 2.345 11.966 5.494 1.00 0.00 O ATOM 181 CB CYS A 302 4.487 11.854 3.494 1.00 0.00 C ATOM 182 SG CYS A 302 3.601 11.468 1.953 1.00 0.00 S ATOM 0 H CYS A 302 4.112 9.191 3.287 1.00 0.00 H new ATOM 0 HA CYS A 302 4.901 11.043 5.451 1.00 0.00 H new ATOM 0 HB2 CYS A 302 4.170 12.834 3.851 1.00 0.00 H new ATOM 0 HB3 CYS A 302 5.554 11.921 3.284 1.00 0.00 H new ATOM 0 HG CYS A 302 3.844 12.390 1.070 1.00 0.00 H new ATOM 187 N ARG A 303 2.096 9.764 5.049 1.00 0.00 N ATOM 188 CA ARG A 303 0.686 9.709 5.460 1.00 0.00 C ATOM 189 C ARG A 303 -0.203 10.605 4.599 1.00 0.00 C ATOM 190 O ARG A 303 -1.201 11.155 5.073 1.00 0.00 O ATOM 191 CB ARG A 303 0.544 10.096 6.933 1.00 0.00 C ATOM 192 CG ARG A 303 1.105 9.054 7.878 1.00 0.00 C ATOM 193 CD ARG A 303 1.120 9.563 9.304 1.00 0.00 C ATOM 194 NE ARG A 303 2.059 10.671 9.466 1.00 0.00 N ATOM 195 CZ ARG A 303 3.242 10.568 10.069 1.00 0.00 C ATOM 196 NH1 ARG A 303 3.619 9.415 10.621 1.00 0.00 N ATOM 197 NH2 ARG A 303 4.046 11.619 10.128 1.00 0.00 N ATOM 0 H ARG A 303 2.474 8.869 4.738 1.00 0.00 H new ATOM 0 HA ARG A 303 0.352 8.681 5.320 1.00 0.00 H new ATOM 0 HB2 ARG A 303 1.053 11.044 7.104 1.00 0.00 H new ATOM 0 HB3 ARG A 303 -0.510 10.254 7.161 1.00 0.00 H new ATOM 0 HG2 ARG A 303 0.506 8.145 7.819 1.00 0.00 H new ATOM 0 HG3 ARG A 303 2.117 8.789 7.573 1.00 0.00 H new ATOM 0 HD2 ARG A 303 0.119 9.889 9.586 1.00 0.00 H new ATOM 0 HD3 ARG A 303 1.393 8.751 9.979 1.00 0.00 H new ATOM 0 HE ARG A 303 1.791 11.582 9.093 1.00 0.00 H new ATOM 0 HH11 ARG A 303 3.000 8.605 10.583 1.00 0.00 H new ATOM 0 HH12 ARG A 303 4.526 9.343 11.081 1.00 0.00 H new ATOM 0 HH21 ARG A 303 3.759 12.505 9.712 1.00 0.00 H new ATOM 0 HH22 ARG A 303 4.952 11.542 10.589 1.00 0.00 H new ATOM 211 N ASP A 304 0.161 10.739 3.335 1.00 0.00 N ATOM 212 CA ASP A 304 -0.587 11.574 2.396 1.00 0.00 C ATOM 213 C ASP A 304 -1.136 10.706 1.263 1.00 0.00 C ATOM 214 O ASP A 304 -0.572 9.650 0.964 1.00 0.00 O ATOM 215 CB ASP A 304 0.329 12.671 1.837 1.00 0.00 C ATOM 216 CG ASP A 304 -0.409 13.723 1.034 1.00 0.00 C ATOM 217 OD1 ASP A 304 -1.288 14.411 1.598 1.00 0.00 O ATOM 218 OD2 ASP A 304 -0.109 13.879 -0.170 1.00 0.00 O ATOM 0 H ASP A 304 0.975 10.279 2.928 1.00 0.00 H new ATOM 0 HA ASP A 304 -1.423 12.047 2.912 1.00 0.00 H new ATOM 0 HB2 ASP A 304 0.849 13.155 2.663 1.00 0.00 H new ATOM 0 HB3 ASP A 304 1.090 12.211 1.206 1.00 0.00 H new ATOM 223 N GLY A 305 -2.237 11.128 0.662 1.00 0.00 N ATOM 224 CA GLY A 305 -2.854 10.344 -0.394 1.00 0.00 C ATOM 225 C GLY A 305 -2.732 11.005 -1.740 1.00 0.00 C ATOM 226 O GLY A 305 -1.689 11.561 -2.080 1.00 0.00 O ATOM 0 H GLY A 305 -2.717 12.000 0.885 1.00 0.00 H new ATOM 0 HA2 GLY A 305 -2.389 9.359 -0.432 1.00 0.00 H new ATOM 0 HA3 GLY A 305 -3.908 10.190 -0.161 1.00 0.00 H new ATOM 230 N GLY A 306 -3.791 10.943 -2.527 1.00 0.00 N ATOM 231 CA GLY A 306 -3.786 11.604 -3.815 1.00 0.00 C ATOM 232 C GLY A 306 -3.254 10.716 -4.924 1.00 0.00 C ATOM 233 O GLY A 306 -3.859 9.693 -5.252 1.00 0.00 O ATOM 0 H GLY A 306 -4.654 10.448 -2.300 1.00 0.00 H new ATOM 0 HA2 GLY A 306 -4.800 11.919 -4.062 1.00 0.00 H new ATOM 0 HA3 GLY A 306 -3.178 12.506 -3.754 1.00 0.00 H new ATOM 237 N GLU A 307 -2.111 11.094 -5.488 1.00 0.00 N ATOM 238 CA GLU A 307 -1.509 10.331 -6.575 1.00 0.00 C ATOM 239 C GLU A 307 -0.665 9.200 -6.013 1.00 0.00 C ATOM 240 O GLU A 307 0.568 9.248 -6.029 1.00 0.00 O ATOM 241 CB GLU A 307 -0.662 11.233 -7.486 1.00 0.00 C ATOM 242 CG GLU A 307 -1.481 12.143 -8.399 1.00 0.00 C ATOM 243 CD GLU A 307 -2.244 13.216 -7.644 1.00 0.00 C ATOM 244 OE1 GLU A 307 -1.669 14.295 -7.395 1.00 0.00 O ATOM 245 OE2 GLU A 307 -3.429 12.993 -7.314 1.00 0.00 O ATOM 0 H GLU A 307 -1.584 11.922 -5.211 1.00 0.00 H new ATOM 0 HA GLU A 307 -2.312 9.908 -7.179 1.00 0.00 H new ATOM 0 HB2 GLU A 307 -0.011 11.849 -6.866 1.00 0.00 H new ATOM 0 HB3 GLU A 307 -0.016 10.606 -8.101 1.00 0.00 H new ATOM 0 HG2 GLU A 307 -0.815 12.618 -9.120 1.00 0.00 H new ATOM 0 HG3 GLU A 307 -2.186 11.537 -8.968 1.00 0.00 H new ATOM 252 N LEU A 308 -1.348 8.189 -5.496 1.00 0.00 N ATOM 253 CA LEU A 308 -0.696 7.045 -4.893 1.00 0.00 C ATOM 254 C LEU A 308 -0.545 5.901 -5.877 1.00 0.00 C ATOM 255 O LEU A 308 -1.322 5.770 -6.826 1.00 0.00 O ATOM 256 CB LEU A 308 -1.502 6.553 -3.689 1.00 0.00 C ATOM 257 CG LEU A 308 -1.536 7.497 -2.484 1.00 0.00 C ATOM 258 CD1 LEU A 308 -2.418 6.927 -1.397 1.00 0.00 C ATOM 259 CD2 LEU A 308 -0.128 7.740 -1.971 1.00 0.00 C ATOM 0 H LEU A 308 -2.367 8.142 -5.485 1.00 0.00 H new ATOM 0 HA LEU A 308 0.296 7.368 -4.578 1.00 0.00 H new ATOM 0 HB2 LEU A 308 -2.527 6.368 -4.012 1.00 0.00 H new ATOM 0 HB3 LEU A 308 -1.092 5.596 -3.367 1.00 0.00 H new ATOM 0 HG LEU A 308 -1.956 8.454 -2.794 1.00 0.00 H new ATOM 0 HD11 LEU A 308 -2.433 7.608 -0.546 1.00 0.00 H new ATOM 0 HD12 LEU A 308 -3.431 6.801 -1.779 1.00 0.00 H new ATOM 0 HD13 LEU A 308 -2.027 5.960 -1.081 1.00 0.00 H new ATOM 0 HD21 LEU A 308 -0.164 8.413 -1.114 1.00 0.00 H new ATOM 0 HD22 LEU A 308 0.318 6.792 -1.670 1.00 0.00 H new ATOM 0 HD23 LEU A 308 0.474 8.190 -2.760 1.00 0.00 H new ATOM 271 N ILE A 309 0.458 5.081 -5.650 1.00 0.00 N ATOM 272 CA ILE A 309 0.615 3.846 -6.382 1.00 0.00 C ATOM 273 C ILE A 309 0.659 2.689 -5.394 1.00 0.00 C ATOM 274 O ILE A 309 1.529 2.632 -4.524 1.00 0.00 O ATOM 275 CB ILE A 309 1.876 3.859 -7.291 1.00 0.00 C ATOM 276 CG1 ILE A 309 2.050 2.502 -7.982 1.00 0.00 C ATOM 277 CG2 ILE A 309 3.123 4.223 -6.493 1.00 0.00 C ATOM 278 CD1 ILE A 309 3.188 2.469 -8.976 1.00 0.00 C ATOM 0 H ILE A 309 1.185 5.252 -4.955 1.00 0.00 H new ATOM 0 HA ILE A 309 -0.239 3.725 -7.049 1.00 0.00 H new ATOM 0 HB ILE A 309 1.736 4.622 -8.057 1.00 0.00 H new ATOM 0 HG12 ILE A 309 2.219 1.737 -7.224 1.00 0.00 H new ATOM 0 HG13 ILE A 309 1.124 2.244 -8.495 1.00 0.00 H new ATOM 0 HG21 ILE A 309 3.990 4.225 -7.154 1.00 0.00 H new ATOM 0 HG22 ILE A 309 2.999 5.213 -6.055 1.00 0.00 H new ATOM 0 HG23 ILE A 309 3.273 3.492 -5.699 1.00 0.00 H new ATOM 0 HD11 ILE A 309 3.250 1.478 -9.425 1.00 0.00 H new ATOM 0 HD12 ILE A 309 3.012 3.210 -9.756 1.00 0.00 H new ATOM 0 HD13 ILE A 309 4.124 2.695 -8.465 1.00 0.00 H new ATOM 290 N CYS A 310 -0.320 1.806 -5.488 1.00 0.00 N ATOM 291 CA CYS A 310 -0.432 0.697 -4.558 1.00 0.00 C ATOM 292 C CYS A 310 0.213 -0.548 -5.149 1.00 0.00 C ATOM 293 O CYS A 310 0.005 -0.881 -6.317 1.00 0.00 O ATOM 294 CB CYS A 310 -1.909 0.442 -4.249 1.00 0.00 C ATOM 295 SG CYS A 310 -2.969 0.414 -5.713 1.00 0.00 S ATOM 0 H CYS A 310 -1.050 1.836 -6.200 1.00 0.00 H new ATOM 0 HA CYS A 310 0.087 0.944 -3.632 1.00 0.00 H new ATOM 0 HB2 CYS A 310 -2.002 -0.510 -3.727 1.00 0.00 H new ATOM 0 HB3 CYS A 310 -2.266 1.215 -3.568 1.00 0.00 H new ATOM 0 HG CYS A 310 -2.322 -0.117 -6.707 1.00 0.00 H new ATOM 301 N CYS A 311 1.025 -1.209 -4.336 1.00 0.00 N ATOM 302 CA CYS A 311 1.707 -2.419 -4.757 1.00 0.00 C ATOM 303 C CYS A 311 0.717 -3.544 -5.062 1.00 0.00 C ATOM 304 O CYS A 311 -0.366 -3.617 -4.480 1.00 0.00 O ATOM 305 CB CYS A 311 2.690 -2.851 -3.676 1.00 0.00 C ATOM 306 SG CYS A 311 3.650 -4.344 -4.080 1.00 0.00 S ATOM 0 H CYS A 311 1.226 -0.924 -3.378 1.00 0.00 H new ATOM 0 HA CYS A 311 2.250 -2.206 -5.678 1.00 0.00 H new ATOM 0 HB2 CYS A 311 3.382 -2.031 -3.483 1.00 0.00 H new ATOM 0 HB3 CYS A 311 2.140 -3.028 -2.752 1.00 0.00 H new ATOM 0 HG CYS A 311 3.622 -4.543 -5.364 1.00 0.00 H new ATOM 311 N ASP A 312 1.105 -4.413 -5.984 1.00 0.00 N ATOM 312 CA ASP A 312 0.270 -5.542 -6.391 1.00 0.00 C ATOM 313 C ASP A 312 0.439 -6.705 -5.420 1.00 0.00 C ATOM 314 O ASP A 312 -0.368 -7.635 -5.381 1.00 0.00 O ATOM 315 CB ASP A 312 0.616 -5.978 -7.821 1.00 0.00 C ATOM 316 CG ASP A 312 -0.269 -7.104 -8.318 1.00 0.00 C ATOM 317 OD1 ASP A 312 -1.490 -6.879 -8.479 1.00 0.00 O ATOM 318 OD2 ASP A 312 0.248 -8.214 -8.562 1.00 0.00 O ATOM 0 H ASP A 312 2.000 -4.360 -6.470 1.00 0.00 H new ATOM 0 HA ASP A 312 -0.773 -5.226 -6.372 1.00 0.00 H new ATOM 0 HB2 ASP A 312 0.520 -5.123 -8.491 1.00 0.00 H new ATOM 0 HB3 ASP A 312 1.658 -6.297 -7.858 1.00 0.00 H new ATOM 323 N GLY A 313 1.483 -6.625 -4.618 1.00 0.00 N ATOM 324 CA GLY A 313 1.753 -7.660 -3.637 1.00 0.00 C ATOM 325 C GLY A 313 1.412 -7.210 -2.231 1.00 0.00 C ATOM 326 O GLY A 313 0.917 -7.990 -1.421 1.00 0.00 O ATOM 0 H GLY A 313 2.156 -5.858 -4.625 1.00 0.00 H new ATOM 0 HA2 GLY A 313 1.176 -8.552 -3.882 1.00 0.00 H new ATOM 0 HA3 GLY A 313 2.806 -7.938 -3.684 1.00 0.00 H new ATOM 330 N CYS A 314 1.677 -5.944 -1.952 1.00 0.00 N ATOM 331 CA CYS A 314 1.407 -5.372 -0.639 1.00 0.00 C ATOM 332 C CYS A 314 0.384 -4.252 -0.772 1.00 0.00 C ATOM 333 O CYS A 314 0.492 -3.421 -1.666 1.00 0.00 O ATOM 334 CB CYS A 314 2.699 -4.851 0.000 1.00 0.00 C ATOM 335 SG CYS A 314 3.971 -6.130 0.250 1.00 0.00 S ATOM 0 H CYS A 314 2.081 -5.288 -2.620 1.00 0.00 H new ATOM 0 HA CYS A 314 1.002 -6.148 0.010 1.00 0.00 H new ATOM 0 HB2 CYS A 314 3.111 -4.062 -0.629 1.00 0.00 H new ATOM 0 HB3 CYS A 314 2.459 -4.399 0.962 1.00 0.00 H new ATOM 0 HG CYS A 314 4.502 -6.444 -0.894 1.00 0.00 H new ATOM 340 N PRO A 315 -0.618 -4.208 0.121 1.00 0.00 N ATOM 341 CA PRO A 315 -1.708 -3.218 0.063 1.00 0.00 C ATOM 342 C PRO A 315 -1.224 -1.786 0.296 1.00 0.00 C ATOM 343 O PRO A 315 -1.979 -0.831 0.122 1.00 0.00 O ATOM 344 CB PRO A 315 -2.655 -3.648 1.194 1.00 0.00 C ATOM 345 CG PRO A 315 -2.247 -5.038 1.544 1.00 0.00 C ATOM 346 CD PRO A 315 -0.777 -5.122 1.265 1.00 0.00 C ATOM 0 HA PRO A 315 -2.175 -3.202 -0.922 1.00 0.00 H new ATOM 0 HB2 PRO A 315 -2.567 -2.984 2.054 1.00 0.00 H new ATOM 0 HB3 PRO A 315 -3.695 -3.614 0.870 1.00 0.00 H new ATOM 0 HG2 PRO A 315 -2.458 -5.254 2.591 1.00 0.00 H new ATOM 0 HG3 PRO A 315 -2.799 -5.767 0.951 1.00 0.00 H new ATOM 0 HD2 PRO A 315 -0.182 -4.807 2.122 1.00 0.00 H new ATOM 0 HD3 PRO A 315 -0.468 -6.138 1.019 1.00 0.00 H new ATOM 354 N ARG A 316 0.035 -1.655 0.700 1.00 0.00 N ATOM 355 CA ARG A 316 0.629 -0.352 0.996 1.00 0.00 C ATOM 356 C ARG A 316 0.650 0.546 -0.239 1.00 0.00 C ATOM 357 O ARG A 316 0.999 0.103 -1.334 1.00 0.00 O ATOM 358 CB ARG A 316 2.062 -0.498 1.510 1.00 0.00 C ATOM 359 CG ARG A 316 2.214 -1.386 2.729 1.00 0.00 C ATOM 360 CD ARG A 316 3.645 -1.343 3.237 1.00 0.00 C ATOM 361 NE ARG A 316 3.940 -2.402 4.195 1.00 0.00 N ATOM 362 CZ ARG A 316 5.143 -2.579 4.748 1.00 0.00 C ATOM 363 NH1 ARG A 316 6.111 -1.701 4.517 1.00 0.00 N ATOM 364 NH2 ARG A 316 5.362 -3.610 5.554 1.00 0.00 N ATOM 0 H ARG A 316 0.671 -2.442 0.831 1.00 0.00 H new ATOM 0 HA ARG A 316 0.007 0.103 1.767 1.00 0.00 H new ATOM 0 HB2 ARG A 316 2.682 -0.898 0.707 1.00 0.00 H new ATOM 0 HB3 ARG A 316 2.450 0.492 1.749 1.00 0.00 H new ATOM 0 HG2 ARG A 316 1.532 -1.058 3.514 1.00 0.00 H new ATOM 0 HG3 ARG A 316 1.941 -2.411 2.477 1.00 0.00 H new ATOM 0 HD2 ARG A 316 4.328 -1.425 2.391 1.00 0.00 H new ATOM 0 HD3 ARG A 316 3.830 -0.376 3.704 1.00 0.00 H new ATOM 0 HE ARG A 316 3.189 -3.041 4.456 1.00 0.00 H new ATOM 0 HH11 ARG A 316 5.935 -0.894 3.919 1.00 0.00 H new ATOM 0 HH12 ARG A 316 7.031 -1.833 4.938 1.00 0.00 H new ATOM 0 HH21 ARG A 316 4.611 -4.270 5.753 1.00 0.00 H new ATOM 0 HH22 ARG A 316 6.282 -3.742 5.975 1.00 0.00 H new ATOM 378 N ALA A 317 0.291 1.808 -0.043 1.00 0.00 N ATOM 379 CA ALA A 317 0.370 2.803 -1.093 1.00 0.00 C ATOM 380 C ALA A 317 1.593 3.683 -0.879 1.00 0.00 C ATOM 381 O ALA A 317 2.025 3.892 0.255 1.00 0.00 O ATOM 382 CB ALA A 317 -0.895 3.648 -1.134 1.00 0.00 C ATOM 0 H ALA A 317 -0.061 2.165 0.845 1.00 0.00 H new ATOM 0 HA ALA A 317 0.464 2.292 -2.051 1.00 0.00 H new ATOM 0 HB1 ALA A 317 -0.813 4.388 -1.930 1.00 0.00 H new ATOM 0 HB2 ALA A 317 -1.755 3.006 -1.323 1.00 0.00 H new ATOM 0 HB3 ALA A 317 -1.024 4.156 -0.178 1.00 0.00 H new ATOM 388 N PHE A 318 2.153 4.183 -1.963 1.00 0.00 N ATOM 389 CA PHE A 318 3.348 5.017 -1.897 1.00 0.00 C ATOM 390 C PHE A 318 3.269 6.154 -2.903 1.00 0.00 C ATOM 391 O PHE A 318 2.474 6.102 -3.843 1.00 0.00 O ATOM 392 CB PHE A 318 4.600 4.184 -2.184 1.00 0.00 C ATOM 393 CG PHE A 318 4.899 3.137 -1.151 1.00 0.00 C ATOM 394 CD1 PHE A 318 5.581 3.465 0.012 1.00 0.00 C ATOM 395 CD2 PHE A 318 4.507 1.824 -1.342 1.00 0.00 C ATOM 396 CE1 PHE A 318 5.864 2.503 0.962 1.00 0.00 C ATOM 397 CE2 PHE A 318 4.787 0.856 -0.396 1.00 0.00 C ATOM 398 CZ PHE A 318 5.465 1.197 0.754 1.00 0.00 C ATOM 0 H PHE A 318 1.801 4.028 -2.908 1.00 0.00 H new ATOM 0 HA PHE A 318 3.408 5.431 -0.890 1.00 0.00 H new ATOM 0 HB2 PHE A 318 4.484 3.698 -3.153 1.00 0.00 H new ATOM 0 HB3 PHE A 318 5.457 4.853 -2.264 1.00 0.00 H new ATOM 0 HD1 PHE A 318 5.895 4.485 0.177 1.00 0.00 H new ATOM 0 HD2 PHE A 318 3.975 1.552 -2.242 1.00 0.00 H new ATOM 0 HE1 PHE A 318 6.395 2.771 1.864 1.00 0.00 H new ATOM 0 HE2 PHE A 318 4.475 -0.165 -0.558 1.00 0.00 H new ATOM 0 HZ PHE A 318 5.685 0.442 1.494 1.00 0.00 H new ATOM 408 N HIS A 319 4.081 7.183 -2.694 1.00 0.00 N ATOM 409 CA HIS A 319 4.237 8.256 -3.656 1.00 0.00 C ATOM 410 C HIS A 319 5.498 8.035 -4.474 1.00 0.00 C ATOM 411 O HIS A 319 6.474 7.469 -3.963 1.00 0.00 O ATOM 412 CB HIS A 319 4.317 9.626 -2.972 1.00 0.00 C ATOM 413 CG HIS A 319 3.009 10.161 -2.489 1.00 0.00 C ATOM 414 ND1 HIS A 319 2.843 10.552 -1.189 1.00 0.00 N ATOM 415 CD2 HIS A 319 1.864 10.399 -3.171 1.00 0.00 C ATOM 416 CE1 HIS A 319 1.612 11.020 -1.102 1.00 0.00 C ATOM 417 NE2 HIS A 319 0.981 10.947 -2.277 1.00 0.00 N ATOM 0 H HIS A 319 4.647 7.293 -1.853 1.00 0.00 H new ATOM 0 HA HIS A 319 3.360 8.247 -4.303 1.00 0.00 H new ATOM 0 HB2 HIS A 319 5.000 9.555 -2.125 1.00 0.00 H new ATOM 0 HB3 HIS A 319 4.750 10.341 -3.671 1.00 0.00 H new ATOM 0 HD1 HIS A 319 3.531 10.494 -0.439 1.00 0.00 H new ATOM 0 HD2 HIS A 319 1.682 10.197 -4.216 1.00 0.00 H new ATOM 0 HE1 HIS A 319 1.171 11.412 -0.197 1.00 0.00 H new ATOM 0 HE2 HIS A 319 0.024 11.243 -2.472 1.00 0.00 H new ATOM 425 N LEU A 320 5.487 8.492 -5.712 1.00 0.00 N ATOM 426 CA LEU A 320 6.581 8.236 -6.649 1.00 0.00 C ATOM 427 C LEU A 320 7.938 8.613 -6.052 1.00 0.00 C ATOM 428 O LEU A 320 8.828 7.765 -5.935 1.00 0.00 O ATOM 429 CB LEU A 320 6.358 9.013 -7.944 1.00 0.00 C ATOM 430 CG LEU A 320 5.100 8.635 -8.721 1.00 0.00 C ATOM 431 CD1 LEU A 320 5.009 9.460 -9.991 1.00 0.00 C ATOM 432 CD2 LEU A 320 5.094 7.149 -9.049 1.00 0.00 C ATOM 0 H LEU A 320 4.727 9.049 -6.102 1.00 0.00 H new ATOM 0 HA LEU A 320 6.589 7.166 -6.859 1.00 0.00 H new ATOM 0 HB2 LEU A 320 6.314 10.076 -7.708 1.00 0.00 H new ATOM 0 HB3 LEU A 320 7.223 8.866 -8.591 1.00 0.00 H new ATOM 0 HG LEU A 320 4.230 8.847 -8.099 1.00 0.00 H new ATOM 0 HD11 LEU A 320 4.109 9.184 -10.540 1.00 0.00 H new ATOM 0 HD12 LEU A 320 4.968 10.519 -9.735 1.00 0.00 H new ATOM 0 HD13 LEU A 320 5.885 9.270 -10.612 1.00 0.00 H new ATOM 0 HD21 LEU A 320 4.188 6.902 -9.603 1.00 0.00 H new ATOM 0 HD22 LEU A 320 5.967 6.907 -9.655 1.00 0.00 H new ATOM 0 HD23 LEU A 320 5.122 6.572 -8.125 1.00 0.00 H new ATOM 444 N ALA A 321 8.081 9.873 -5.650 1.00 0.00 N ATOM 445 CA ALA A 321 9.353 10.376 -5.134 1.00 0.00 C ATOM 446 C ALA A 321 9.687 9.789 -3.770 1.00 0.00 C ATOM 447 O ALA A 321 10.832 9.856 -3.325 1.00 0.00 O ATOM 448 CB ALA A 321 9.312 11.896 -5.060 1.00 0.00 C ATOM 0 H ALA A 321 7.332 10.565 -5.671 1.00 0.00 H new ATOM 0 HA ALA A 321 10.140 10.064 -5.821 1.00 0.00 H new ATOM 0 HB1 ALA A 321 10.262 12.267 -4.675 1.00 0.00 H new ATOM 0 HB2 ALA A 321 9.140 12.304 -6.056 1.00 0.00 H new ATOM 0 HB3 ALA A 321 8.505 12.206 -4.396 1.00 0.00 H new ATOM 454 N CYS A 322 8.688 9.224 -3.101 1.00 0.00 N ATOM 455 CA CYS A 322 8.886 8.643 -1.787 1.00 0.00 C ATOM 456 C CYS A 322 9.563 7.281 -1.881 1.00 0.00 C ATOM 457 O CYS A 322 10.192 6.835 -0.918 1.00 0.00 O ATOM 458 CB CYS A 322 7.558 8.527 -1.039 1.00 0.00 C ATOM 459 SG CYS A 322 6.771 10.133 -0.690 1.00 0.00 S ATOM 0 H CYS A 322 7.732 9.158 -3.452 1.00 0.00 H new ATOM 0 HA CYS A 322 9.543 9.309 -1.227 1.00 0.00 H new ATOM 0 HB2 CYS A 322 6.872 7.916 -1.627 1.00 0.00 H new ATOM 0 HB3 CYS A 322 7.726 8.002 -0.098 1.00 0.00 H new ATOM 0 HG CYS A 322 5.581 9.937 -0.206 1.00 0.00 H new ATOM 464 N LEU A 323 9.429 6.614 -3.020 1.00 0.00 N ATOM 465 CA LEU A 323 10.142 5.358 -3.255 1.00 0.00 C ATOM 466 C LEU A 323 11.653 5.568 -3.268 1.00 0.00 C ATOM 467 O LEU A 323 12.138 6.693 -3.413 1.00 0.00 O ATOM 468 CB LEU A 323 9.720 4.704 -4.570 1.00 0.00 C ATOM 469 CG LEU A 323 8.550 3.718 -4.494 1.00 0.00 C ATOM 470 CD1 LEU A 323 8.807 2.656 -3.440 1.00 0.00 C ATOM 471 CD2 LEU A 323 7.248 4.443 -4.216 1.00 0.00 C ATOM 0 H LEU A 323 8.837 6.917 -3.794 1.00 0.00 H new ATOM 0 HA LEU A 323 9.878 4.697 -2.430 1.00 0.00 H new ATOM 0 HB2 LEU A 323 9.457 5.493 -5.275 1.00 0.00 H new ATOM 0 HB3 LEU A 323 10.582 4.181 -4.984 1.00 0.00 H new ATOM 0 HG LEU A 323 8.463 3.224 -5.462 1.00 0.00 H new ATOM 0 HD11 LEU A 323 7.963 1.967 -3.404 1.00 0.00 H new ATOM 0 HD12 LEU A 323 9.714 2.106 -3.691 1.00 0.00 H new ATOM 0 HD13 LEU A 323 8.929 3.131 -2.467 1.00 0.00 H new ATOM 0 HD21 LEU A 323 6.433 3.721 -4.167 1.00 0.00 H new ATOM 0 HD22 LEU A 323 7.322 4.972 -3.266 1.00 0.00 H new ATOM 0 HD23 LEU A 323 7.052 5.158 -5.015 1.00 0.00 H new ATOM 483 N SER A 324 12.386 4.479 -3.101 1.00 0.00 N ATOM 484 CA SER A 324 13.833 4.491 -3.210 1.00 0.00 C ATOM 485 C SER A 324 14.282 3.306 -4.067 1.00 0.00 C ATOM 486 O SER A 324 14.171 2.156 -3.640 1.00 0.00 O ATOM 487 CB SER A 324 14.475 4.423 -1.822 1.00 0.00 C ATOM 488 OG SER A 324 15.883 4.566 -1.895 1.00 0.00 O ATOM 0 H SER A 324 11.993 3.563 -2.886 1.00 0.00 H new ATOM 0 HA SER A 324 14.152 5.420 -3.683 1.00 0.00 H new ATOM 0 HB2 SER A 324 14.061 5.208 -1.189 1.00 0.00 H new ATOM 0 HB3 SER A 324 14.229 3.471 -1.352 1.00 0.00 H new ATOM 0 HG SER A 324 16.264 4.520 -0.993 1.00 0.00 H new ATOM 494 N PRO A 325 14.785 3.554 -5.287 1.00 0.00 N ATOM 495 CA PRO A 325 14.956 4.909 -5.841 1.00 0.00 C ATOM 496 C PRO A 325 13.625 5.575 -6.181 1.00 0.00 C ATOM 497 O PRO A 325 12.646 4.898 -6.500 1.00 0.00 O ATOM 498 CB PRO A 325 15.777 4.664 -7.108 1.00 0.00 C ATOM 499 CG PRO A 325 15.435 3.275 -7.520 1.00 0.00 C ATOM 500 CD PRO A 325 15.220 2.515 -6.239 1.00 0.00 C ATOM 0 HA PRO A 325 15.431 5.586 -5.131 1.00 0.00 H new ATOM 0 HB2 PRO A 325 15.524 5.382 -7.888 1.00 0.00 H new ATOM 0 HB3 PRO A 325 16.845 4.768 -6.914 1.00 0.00 H new ATOM 0 HG2 PRO A 325 14.539 3.259 -8.140 1.00 0.00 H new ATOM 0 HG3 PRO A 325 16.238 2.832 -8.109 1.00 0.00 H new ATOM 0 HD2 PRO A 325 14.465 1.738 -6.356 1.00 0.00 H new ATOM 0 HD3 PRO A 325 16.134 2.024 -5.906 1.00 0.00 H new ATOM 508 N PRO A 326 13.578 6.916 -6.104 1.00 0.00 N ATOM 509 CA PRO A 326 12.360 7.687 -6.373 1.00 0.00 C ATOM 510 C PRO A 326 11.875 7.526 -7.807 1.00 0.00 C ATOM 511 O PRO A 326 12.619 7.782 -8.753 1.00 0.00 O ATOM 512 CB PRO A 326 12.783 9.141 -6.115 1.00 0.00 C ATOM 513 CG PRO A 326 14.029 9.052 -5.310 1.00 0.00 C ATOM 514 CD PRO A 326 14.707 7.784 -5.735 1.00 0.00 C ATOM 0 HA PRO A 326 11.530 7.355 -5.750 1.00 0.00 H new ATOM 0 HB2 PRO A 326 12.957 9.672 -7.051 1.00 0.00 H new ATOM 0 HB3 PRO A 326 12.007 9.687 -5.579 1.00 0.00 H new ATOM 0 HG2 PRO A 326 14.670 9.915 -5.487 1.00 0.00 H new ATOM 0 HG3 PRO A 326 13.804 9.035 -4.244 1.00 0.00 H new ATOM 0 HD2 PRO A 326 15.382 7.949 -6.575 1.00 0.00 H new ATOM 0 HD3 PRO A 326 15.301 7.354 -4.929 1.00 0.00 H new ATOM 522 N LEU A 327 10.627 7.100 -7.953 1.00 0.00 N ATOM 523 CA LEU A 327 10.023 6.926 -9.264 1.00 0.00 C ATOM 524 C LEU A 327 9.757 8.284 -9.894 1.00 0.00 C ATOM 525 O LEU A 327 9.250 9.199 -9.239 1.00 0.00 O ATOM 526 CB LEU A 327 8.715 6.138 -9.147 1.00 0.00 C ATOM 527 CG LEU A 327 8.834 4.753 -8.513 1.00 0.00 C ATOM 528 CD1 LEU A 327 7.462 4.115 -8.363 1.00 0.00 C ATOM 529 CD2 LEU A 327 9.751 3.861 -9.333 1.00 0.00 C ATOM 0 H LEU A 327 10.012 6.868 -7.173 1.00 0.00 H new ATOM 0 HA LEU A 327 10.712 6.367 -9.897 1.00 0.00 H new ATOM 0 HB2 LEU A 327 8.008 6.726 -8.562 1.00 0.00 H new ATOM 0 HB3 LEU A 327 8.288 6.026 -10.144 1.00 0.00 H new ATOM 0 HG LEU A 327 9.271 4.869 -7.521 1.00 0.00 H new ATOM 0 HD11 LEU A 327 7.567 3.129 -7.910 1.00 0.00 H new ATOM 0 HD12 LEU A 327 6.837 4.742 -7.727 1.00 0.00 H new ATOM 0 HD13 LEU A 327 6.998 4.016 -9.344 1.00 0.00 H new ATOM 0 HD21 LEU A 327 9.821 2.880 -8.863 1.00 0.00 H new ATOM 0 HD22 LEU A 327 9.348 3.753 -10.340 1.00 0.00 H new ATOM 0 HD23 LEU A 327 10.743 4.309 -9.386 1.00 0.00 H new ATOM 541 N ARG A 328 10.105 8.416 -11.163 1.00 0.00 N ATOM 542 CA ARG A 328 9.940 9.673 -11.875 1.00 0.00 C ATOM 543 C ARG A 328 8.618 9.690 -12.617 1.00 0.00 C ATOM 544 O ARG A 328 8.055 10.754 -12.881 1.00 0.00 O ATOM 545 CB ARG A 328 11.097 9.888 -12.842 1.00 0.00 C ATOM 546 CG ARG A 328 12.466 9.892 -12.182 1.00 0.00 C ATOM 547 CD ARG A 328 12.752 11.190 -11.431 1.00 0.00 C ATOM 548 NE ARG A 328 11.845 11.425 -10.308 1.00 0.00 N ATOM 549 CZ ARG A 328 12.249 11.848 -9.112 1.00 0.00 C ATOM 550 NH1 ARG A 328 13.545 11.951 -8.841 1.00 0.00 N ATOM 551 NH2 ARG A 328 11.359 12.140 -8.171 1.00 0.00 N ATOM 0 H ARG A 328 10.506 7.664 -11.724 1.00 0.00 H new ATOM 0 HA ARG A 328 9.939 10.487 -11.150 1.00 0.00 H new ATOM 0 HB2 ARG A 328 11.073 9.105 -13.600 1.00 0.00 H new ATOM 0 HB3 ARG A 328 10.952 10.836 -13.359 1.00 0.00 H new ATOM 0 HG2 ARG A 328 12.534 9.053 -11.489 1.00 0.00 H new ATOM 0 HG3 ARG A 328 13.232 9.740 -12.942 1.00 0.00 H new ATOM 0 HD2 ARG A 328 13.777 11.169 -11.062 1.00 0.00 H new ATOM 0 HD3 ARG A 328 12.681 12.026 -12.126 1.00 0.00 H new ATOM 0 HE ARG A 328 10.849 11.256 -10.449 1.00 0.00 H new ATOM 0 HH11 ARG A 328 14.235 11.706 -9.551 1.00 0.00 H new ATOM 0 HH12 ARG A 328 13.850 12.276 -7.923 1.00 0.00 H new ATOM 0 HH21 ARG A 328 10.362 12.040 -8.363 1.00 0.00 H new ATOM 0 HH22 ARG A 328 11.672 12.464 -7.256 1.00 0.00 H new ATOM 565 N GLU A 329 8.128 8.506 -12.950 1.00 0.00 N ATOM 566 CA GLU A 329 6.856 8.363 -13.641 1.00 0.00 C ATOM 567 C GLU A 329 6.109 7.171 -13.054 1.00 0.00 C ATOM 568 O GLU A 329 6.731 6.224 -12.574 1.00 0.00 O ATOM 569 CB GLU A 329 7.087 8.171 -15.143 1.00 0.00 C ATOM 570 CG GLU A 329 5.805 8.103 -15.960 1.00 0.00 C ATOM 571 CD GLU A 329 4.937 9.336 -15.794 1.00 0.00 C ATOM 572 OE1 GLU A 329 4.125 9.370 -14.845 1.00 0.00 O ATOM 573 OE2 GLU A 329 5.056 10.271 -16.618 1.00 0.00 O ATOM 0 H GLU A 329 8.597 7.623 -12.751 1.00 0.00 H new ATOM 0 HA GLU A 329 6.259 9.265 -13.507 1.00 0.00 H new ATOM 0 HB2 GLU A 329 7.700 8.992 -15.514 1.00 0.00 H new ATOM 0 HB3 GLU A 329 7.655 7.254 -15.299 1.00 0.00 H new ATOM 0 HG2 GLU A 329 6.057 7.980 -17.013 1.00 0.00 H new ATOM 0 HG3 GLU A 329 5.237 7.221 -15.663 1.00 0.00 H new ATOM 580 N ILE A 330 4.784 7.226 -13.079 1.00 0.00 N ATOM 581 CA ILE A 330 3.962 6.145 -12.542 1.00 0.00 C ATOM 582 C ILE A 330 3.996 4.938 -13.473 1.00 0.00 C ATOM 583 O ILE A 330 3.574 5.029 -14.634 1.00 0.00 O ATOM 584 CB ILE A 330 2.490 6.586 -12.346 1.00 0.00 C ATOM 585 CG1 ILE A 330 2.418 7.871 -11.515 1.00 0.00 C ATOM 586 CG2 ILE A 330 1.689 5.475 -11.676 1.00 0.00 C ATOM 587 CD1 ILE A 330 1.010 8.390 -11.308 1.00 0.00 C ATOM 0 H ILE A 330 4.254 8.007 -13.465 1.00 0.00 H new ATOM 0 HA ILE A 330 4.378 5.879 -11.570 1.00 0.00 H new ATOM 0 HB ILE A 330 2.057 6.786 -13.326 1.00 0.00 H new ATOM 0 HG12 ILE A 330 2.874 7.689 -10.542 1.00 0.00 H new ATOM 0 HG13 ILE A 330 3.011 8.643 -12.006 1.00 0.00 H new ATOM 0 HG21 ILE A 330 0.657 5.799 -11.545 1.00 0.00 H new ATOM 0 HG22 ILE A 330 1.712 4.582 -12.301 1.00 0.00 H new ATOM 0 HG23 ILE A 330 2.125 5.248 -10.703 1.00 0.00 H new ATOM 0 HD11 ILE A 330 1.042 9.301 -10.711 1.00 0.00 H new ATOM 0 HD12 ILE A 330 0.556 8.606 -12.275 1.00 0.00 H new ATOM 0 HD13 ILE A 330 0.417 7.637 -10.789 1.00 0.00 H new ATOM 599 N PRO A 331 4.532 3.805 -12.992 1.00 0.00 N ATOM 600 CA PRO A 331 4.570 2.555 -13.759 1.00 0.00 C ATOM 601 C PRO A 331 3.172 2.009 -14.024 1.00 0.00 C ATOM 602 O PRO A 331 2.342 1.914 -13.119 1.00 0.00 O ATOM 603 CB PRO A 331 5.354 1.594 -12.856 1.00 0.00 C ATOM 604 CG PRO A 331 6.048 2.464 -11.865 1.00 0.00 C ATOM 605 CD PRO A 331 5.159 3.654 -11.675 1.00 0.00 C ATOM 0 HA PRO A 331 5.023 2.694 -14.741 1.00 0.00 H new ATOM 0 HB2 PRO A 331 4.688 0.888 -12.361 1.00 0.00 H new ATOM 0 HB3 PRO A 331 6.069 1.007 -13.433 1.00 0.00 H new ATOM 0 HG2 PRO A 331 6.203 1.937 -10.923 1.00 0.00 H new ATOM 0 HG3 PRO A 331 7.031 2.764 -12.228 1.00 0.00 H new ATOM 0 HD2 PRO A 331 4.420 3.486 -10.892 1.00 0.00 H new ATOM 0 HD3 PRO A 331 5.726 4.541 -11.393 1.00 0.00 H new ATOM 613 N SER A 332 2.914 1.670 -15.273 1.00 0.00 N ATOM 614 CA SER A 332 1.619 1.149 -15.661 1.00 0.00 C ATOM 615 C SER A 332 1.637 -0.375 -15.708 1.00 0.00 C ATOM 616 O SER A 332 2.110 -0.977 -16.675 1.00 0.00 O ATOM 617 CB SER A 332 1.204 1.741 -17.012 1.00 0.00 C ATOM 618 OG SER A 332 1.145 3.158 -16.929 1.00 0.00 O ATOM 0 H SER A 332 3.586 1.747 -16.037 1.00 0.00 H new ATOM 0 HA SER A 332 0.883 1.443 -14.913 1.00 0.00 H new ATOM 0 HB2 SER A 332 1.916 1.444 -17.782 1.00 0.00 H new ATOM 0 HB3 SER A 332 0.232 1.346 -17.307 1.00 0.00 H new ATOM 0 HG SER A 332 0.881 3.526 -17.798 1.00 0.00 H new ATOM 624 N GLY A 333 1.139 -0.994 -14.646 1.00 0.00 N ATOM 625 CA GLY A 333 1.085 -2.438 -14.585 1.00 0.00 C ATOM 626 C GLY A 333 1.236 -2.948 -13.167 1.00 0.00 C ATOM 627 O GLY A 333 0.960 -2.221 -12.210 1.00 0.00 O ATOM 0 H GLY A 333 0.770 -0.518 -13.823 1.00 0.00 H new ATOM 0 HA2 GLY A 333 0.137 -2.784 -14.996 1.00 0.00 H new ATOM 0 HA3 GLY A 333 1.875 -2.858 -15.208 1.00 0.00 H new ATOM 631 N THR A 334 1.664 -4.192 -13.028 1.00 0.00 N ATOM 632 CA THR A 334 1.890 -4.778 -11.719 1.00 0.00 C ATOM 633 C THR A 334 3.184 -4.253 -11.103 1.00 0.00 C ATOM 634 O THR A 334 4.279 -4.541 -11.584 1.00 0.00 O ATOM 635 CB THR A 334 1.939 -6.313 -11.807 1.00 0.00 C ATOM 636 OG1 THR A 334 2.868 -6.719 -12.824 1.00 0.00 O ATOM 637 CG2 THR A 334 0.562 -6.874 -12.123 1.00 0.00 C ATOM 0 H THR A 334 1.862 -4.817 -13.809 1.00 0.00 H new ATOM 0 HA THR A 334 1.056 -4.490 -11.079 1.00 0.00 H new ATOM 0 HB THR A 334 2.266 -6.702 -10.842 1.00 0.00 H new ATOM 0 HG1 THR A 334 3.596 -6.066 -12.881 1.00 0.00 H new ATOM 0 HG21 THR A 334 0.617 -7.961 -12.181 1.00 0.00 H new ATOM 0 HG22 THR A 334 -0.137 -6.587 -11.337 1.00 0.00 H new ATOM 0 HG23 THR A 334 0.217 -6.476 -13.078 1.00 0.00 H new ATOM 645 N TRP A 335 3.050 -3.471 -10.040 1.00 0.00 N ATOM 646 CA TRP A 335 4.204 -2.869 -9.383 1.00 0.00 C ATOM 647 C TRP A 335 4.475 -3.555 -8.047 1.00 0.00 C ATOM 648 O TRP A 335 3.543 -3.972 -7.352 1.00 0.00 O ATOM 649 CB TRP A 335 3.965 -1.367 -9.182 1.00 0.00 C ATOM 650 CG TRP A 335 5.093 -0.663 -8.488 1.00 0.00 C ATOM 651 CD1 TRP A 335 6.314 -0.349 -9.011 1.00 0.00 C ATOM 652 CD2 TRP A 335 5.097 -0.181 -7.139 1.00 0.00 C ATOM 653 NE1 TRP A 335 7.078 0.291 -8.069 1.00 0.00 N ATOM 654 CE2 TRP A 335 6.353 0.409 -6.912 1.00 0.00 C ATOM 655 CE3 TRP A 335 4.159 -0.190 -6.100 1.00 0.00 C ATOM 656 CZ2 TRP A 335 6.695 0.980 -5.693 1.00 0.00 C ATOM 657 CZ3 TRP A 335 4.501 0.380 -4.887 1.00 0.00 C ATOM 658 CH2 TRP A 335 5.760 0.956 -4.693 1.00 0.00 C ATOM 0 H TRP A 335 2.153 -3.238 -9.614 1.00 0.00 H new ATOM 0 HA TRP A 335 5.081 -3.002 -10.016 1.00 0.00 H new ATOM 0 HB2 TRP A 335 3.801 -0.901 -10.154 1.00 0.00 H new ATOM 0 HB3 TRP A 335 3.051 -1.228 -8.604 1.00 0.00 H new ATOM 0 HD1 TRP A 335 6.632 -0.572 -10.019 1.00 0.00 H new ATOM 0 HE1 TRP A 335 8.032 0.625 -8.207 1.00 0.00 H new ATOM 0 HE3 TRP A 335 3.185 -0.634 -6.243 1.00 0.00 H new ATOM 0 HZ2 TRP A 335 7.666 1.428 -5.539 1.00 0.00 H new ATOM 0 HZ3 TRP A 335 3.785 0.380 -4.078 1.00 0.00 H new ATOM 0 HH2 TRP A 335 6.000 1.391 -3.734 1.00 0.00 H new ATOM 669 N ARG A 336 5.749 -3.667 -7.681 1.00 0.00 N ATOM 670 CA ARG A 336 6.148 -4.341 -6.451 1.00 0.00 C ATOM 671 C ARG A 336 6.989 -3.408 -5.588 1.00 0.00 C ATOM 672 O ARG A 336 7.952 -2.808 -6.060 1.00 0.00 O ATOM 673 CB ARG A 336 6.933 -5.614 -6.775 1.00 0.00 C ATOM 674 CG ARG A 336 6.067 -6.744 -7.306 1.00 0.00 C ATOM 675 CD ARG A 336 6.887 -7.994 -7.567 1.00 0.00 C ATOM 676 NE ARG A 336 6.044 -9.165 -7.792 1.00 0.00 N ATOM 677 CZ ARG A 336 6.367 -10.393 -7.386 1.00 0.00 C ATOM 678 NH1 ARG A 336 7.549 -10.622 -6.822 1.00 0.00 N ATOM 679 NH2 ARG A 336 5.518 -11.399 -7.572 1.00 0.00 N ATOM 0 H ARG A 336 6.528 -3.296 -8.225 1.00 0.00 H new ATOM 0 HA ARG A 336 5.251 -4.616 -5.897 1.00 0.00 H new ATOM 0 HB2 ARG A 336 7.701 -5.379 -7.512 1.00 0.00 H new ATOM 0 HB3 ARG A 336 7.447 -5.953 -5.875 1.00 0.00 H new ATOM 0 HG2 ARG A 336 5.278 -6.968 -6.588 1.00 0.00 H new ATOM 0 HG3 ARG A 336 5.579 -6.428 -8.228 1.00 0.00 H new ATOM 0 HD2 ARG A 336 7.525 -7.834 -8.436 1.00 0.00 H new ATOM 0 HD3 ARG A 336 7.546 -8.179 -6.718 1.00 0.00 H new ATOM 0 HE ARG A 336 5.161 -9.036 -8.286 1.00 0.00 H new ATOM 0 HH11 ARG A 336 8.212 -9.857 -6.699 1.00 0.00 H new ATOM 0 HH12 ARG A 336 7.793 -11.563 -6.513 1.00 0.00 H new ATOM 0 HH21 ARG A 336 4.620 -11.231 -8.025 1.00 0.00 H new ATOM 0 HH22 ARG A 336 5.765 -12.339 -7.261 1.00 0.00 H new ATOM 693 N CYS A 337 6.607 -3.272 -4.332 1.00 0.00 N ATOM 694 CA CYS A 337 7.334 -2.415 -3.404 1.00 0.00 C ATOM 695 C CYS A 337 8.529 -3.149 -2.786 1.00 0.00 C ATOM 696 O CYS A 337 8.816 -4.297 -3.140 1.00 0.00 O ATOM 697 CB CYS A 337 6.397 -1.911 -2.303 1.00 0.00 C ATOM 698 SG CYS A 337 5.611 -3.236 -1.327 1.00 0.00 S ATOM 0 H CYS A 337 5.798 -3.743 -3.927 1.00 0.00 H new ATOM 0 HA CYS A 337 7.717 -1.562 -3.965 1.00 0.00 H new ATOM 0 HB2 CYS A 337 6.960 -1.264 -1.630 1.00 0.00 H new ATOM 0 HB3 CYS A 337 5.618 -1.298 -2.757 1.00 0.00 H new ATOM 0 HG CYS A 337 4.773 -3.888 -2.077 1.00 0.00 H new ATOM 703 N SER A 338 9.199 -2.500 -1.840 1.00 0.00 N ATOM 704 CA SER A 338 10.418 -3.042 -1.236 1.00 0.00 C ATOM 705 C SER A 338 10.155 -4.388 -0.565 1.00 0.00 C ATOM 706 O SER A 338 10.968 -5.308 -0.668 1.00 0.00 O ATOM 707 CB SER A 338 10.968 -2.043 -0.217 1.00 0.00 C ATOM 708 OG SER A 338 11.010 -0.736 -0.759 1.00 0.00 O ATOM 0 H SER A 338 8.919 -1.592 -1.471 1.00 0.00 H new ATOM 0 HA SER A 338 11.152 -3.203 -2.025 1.00 0.00 H new ATOM 0 HB2 SER A 338 10.345 -2.050 0.677 1.00 0.00 H new ATOM 0 HB3 SER A 338 11.969 -2.345 0.090 1.00 0.00 H new ATOM 0 HG SER A 338 11.363 -0.115 -0.088 1.00 0.00 H new ATOM 714 N SER A 339 9.015 -4.498 0.110 1.00 0.00 N ATOM 715 CA SER A 339 8.616 -5.740 0.766 1.00 0.00 C ATOM 716 C SER A 339 8.652 -6.919 -0.216 1.00 0.00 C ATOM 717 O SER A 339 9.161 -7.991 0.110 1.00 0.00 O ATOM 718 CB SER A 339 7.215 -5.586 1.358 1.00 0.00 C ATOM 719 OG SER A 339 7.139 -4.436 2.186 1.00 0.00 O ATOM 0 H SER A 339 8.346 -3.736 0.218 1.00 0.00 H new ATOM 0 HA SER A 339 9.324 -5.949 1.568 1.00 0.00 H new ATOM 0 HB2 SER A 339 6.483 -5.510 0.554 1.00 0.00 H new ATOM 0 HB3 SER A 339 6.961 -6.474 1.937 1.00 0.00 H new ATOM 0 HG SER A 339 6.234 -4.356 2.553 1.00 0.00 H new ATOM 725 N CYS A 340 8.144 -6.700 -1.416 1.00 0.00 N ATOM 726 CA CYS A 340 8.127 -7.737 -2.444 1.00 0.00 C ATOM 727 C CYS A 340 9.524 -7.982 -3.003 1.00 0.00 C ATOM 728 O CYS A 340 9.881 -9.113 -3.326 1.00 0.00 O ATOM 729 CB CYS A 340 7.179 -7.351 -3.576 1.00 0.00 C ATOM 730 SG CYS A 340 5.478 -7.006 -3.025 1.00 0.00 S ATOM 0 H CYS A 340 7.736 -5.812 -1.707 1.00 0.00 H new ATOM 0 HA CYS A 340 7.775 -8.658 -1.980 1.00 0.00 H new ATOM 0 HB2 CYS A 340 7.573 -6.470 -4.082 1.00 0.00 H new ATOM 0 HB3 CYS A 340 7.157 -8.157 -4.310 1.00 0.00 H new ATOM 0 HG CYS A 340 5.055 -5.910 -3.583 1.00 0.00 H new ATOM 735 N LEU A 341 10.318 -6.925 -3.105 1.00 0.00 N ATOM 736 CA LEU A 341 11.676 -7.039 -3.626 1.00 0.00 C ATOM 737 C LEU A 341 12.553 -7.830 -2.658 1.00 0.00 C ATOM 738 O LEU A 341 13.331 -8.690 -3.064 1.00 0.00 O ATOM 739 CB LEU A 341 12.281 -5.653 -3.862 1.00 0.00 C ATOM 740 CG LEU A 341 11.527 -4.772 -4.859 1.00 0.00 C ATOM 741 CD1 LEU A 341 12.186 -3.406 -4.964 1.00 0.00 C ATOM 742 CD2 LEU A 341 11.463 -5.439 -6.221 1.00 0.00 C ATOM 0 H LEU A 341 10.047 -5.980 -2.835 1.00 0.00 H new ATOM 0 HA LEU A 341 11.632 -7.569 -4.578 1.00 0.00 H new ATOM 0 HB2 LEU A 341 12.333 -5.130 -2.907 1.00 0.00 H new ATOM 0 HB3 LEU A 341 13.305 -5.777 -4.214 1.00 0.00 H new ATOM 0 HG LEU A 341 10.508 -4.637 -4.497 1.00 0.00 H new ATOM 0 HD11 LEU A 341 11.637 -2.791 -5.678 1.00 0.00 H new ATOM 0 HD12 LEU A 341 12.179 -2.922 -3.987 1.00 0.00 H new ATOM 0 HD13 LEU A 341 13.215 -3.524 -5.303 1.00 0.00 H new ATOM 0 HD21 LEU A 341 10.923 -4.796 -6.916 1.00 0.00 H new ATOM 0 HD22 LEU A 341 12.474 -5.606 -6.592 1.00 0.00 H new ATOM 0 HD23 LEU A 341 10.946 -6.395 -6.134 1.00 0.00 H new