USER MOD reduce.3.24.130724 H: found=0, std=0, add=368, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 361 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 311 CYS SG : rot 26:sc= -0.351! USER MOD Set 1.2: A 314 CYS SG : rot 94:sc= 0.927 USER MOD Set 1.3: A 337 CYS SG : rot -28:sc= 0.279 USER MOD Set 1.4: A 340 CYS SG : rot 143:sc= 2.47 USER MOD Set 2.1: A 299 CYS SG : rot -168:sc= -3.17! USER MOD Set 2.2: A 302 CYS SG : rot 180:sc= -0.108 USER MOD Set 2.3: A 319 HIS : no HD1:sc= -3.04! C(o=-9.2!,f=-12!) USER MOD Set 2.4: A 322 CYS SG : rot 180:sc= -2.84! USER MOD Set 3.1: A 295 ASN : amide:sc= -1.33 K(o=0.37,f=-2) USER MOD Set 3.2: B 4 LYS NZ :NH3+ 178:sc= 1.7 (180deg=1.16) USER MOD Single : A 310 CYS SG : rot 104:sc= 1.81 USER MOD Single : A 324 SER OG : rot 180:sc= 0 USER MOD Single : A 332 SER OG : rot 180:sc= 0.017 USER MOD Single : A 334 THR OG1 : rot 39:sc= 0.395 USER MOD Single : A 338 SER OG : rot 180:sc= 0.0265 USER MOD Single : A 339 SER OG : rot 180:sc= 0 USER MOD Single : B 1 ALA N :NH3+ -123:sc= 1.39 (180deg=0.737) USER MOD Single : B 3 THR OG1 : rot 180:sc= 0.0751 USER MOD ----------------------------------------------------------------- ATOM 86 N ASN A 295 6.132 -8.782 0.665 1.00 0.40 N ATOM 87 CA ASN A 295 6.150 -7.357 0.412 1.00 0.28 C ATOM 88 C ASN A 295 7.202 -7.017 -0.636 1.00 0.27 C ATOM 89 O ASN A 295 8.309 -7.555 -0.611 1.00 0.33 O ATOM 90 CB ASN A 295 6.433 -6.578 1.700 1.00 0.26 C ATOM 91 CG ASN A 295 7.464 -7.242 2.607 1.00 0.37 C ATOM 92 OD1 ASN A 295 8.354 -7.952 2.146 1.00 1.07 O ATOM 93 ND2 ASN A 295 7.367 -6.995 3.906 1.00 1.25 N ATOM 0 HA ASN A 295 5.167 -7.069 0.039 1.00 0.28 H new ATOM 0 HB2 ASN A 295 6.782 -5.579 1.440 1.00 0.26 H new ATOM 0 HB3 ASN A 295 5.501 -6.457 2.252 1.00 0.26 H new ATOM 0 HD21 ASN A 295 8.043 -7.399 4.554 1.00 1.25 H new ATOM 0 HD22 ASN A 295 6.616 -6.401 4.257 1.00 1.25 H new ATOM 100 N GLU A 296 6.847 -6.137 -1.560 1.00 0.26 N ATOM 101 CA GLU A 296 7.788 -5.679 -2.573 1.00 0.31 C ATOM 102 C GLU A 296 8.840 -4.795 -1.935 1.00 0.23 C ATOM 103 O GLU A 296 8.517 -3.914 -1.139 1.00 0.31 O ATOM 104 CB GLU A 296 7.092 -4.884 -3.685 1.00 0.47 C ATOM 105 CG GLU A 296 6.153 -5.692 -4.561 1.00 0.63 C ATOM 106 CD GLU A 296 5.894 -5.002 -5.886 1.00 0.83 C ATOM 107 OE1 GLU A 296 5.256 -3.928 -5.885 1.00 1.11 O ATOM 108 OE2 GLU A 296 6.305 -5.535 -6.938 1.00 0.98 O ATOM 0 H GLU A 296 5.916 -5.726 -1.630 1.00 0.26 H new ATOM 0 HA GLU A 296 8.244 -6.565 -3.014 1.00 0.31 H new ATOM 0 HB2 GLU A 296 6.529 -4.069 -3.230 1.00 0.47 H new ATOM 0 HB3 GLU A 296 7.855 -4.430 -4.318 1.00 0.47 H new ATOM 0 HG2 GLU A 296 6.581 -6.678 -4.741 1.00 0.63 H new ATOM 0 HG3 GLU A 296 5.208 -5.845 -4.039 1.00 0.63 H new ATOM 115 N ASP A 297 10.094 -5.028 -2.276 1.00 0.22 N ATOM 116 CA ASP A 297 11.173 -4.176 -1.795 1.00 0.20 C ATOM 117 C ASP A 297 11.341 -2.993 -2.734 1.00 0.19 C ATOM 118 O ASP A 297 12.302 -2.233 -2.627 1.00 0.30 O ATOM 119 CB ASP A 297 12.496 -4.935 -1.692 1.00 0.28 C ATOM 120 CG ASP A 297 12.369 -6.253 -0.956 1.00 0.37 C ATOM 121 OD1 ASP A 297 12.511 -6.266 0.285 1.00 0.45 O ATOM 122 OD2 ASP A 297 12.129 -7.283 -1.620 1.00 0.49 O ATOM 0 H ASP A 297 10.392 -5.794 -2.880 1.00 0.22 H new ATOM 0 HA ASP A 297 10.906 -3.832 -0.796 1.00 0.20 H new ATOM 0 HB2 ASP A 297 12.880 -5.121 -2.695 1.00 0.28 H new ATOM 0 HB3 ASP A 297 13.228 -4.309 -1.181 1.00 0.28 H new ATOM 127 N GLU A 298 10.391 -2.844 -3.647 1.00 0.21 N ATOM 128 CA GLU A 298 10.401 -1.753 -4.597 1.00 0.25 C ATOM 129 C GLU A 298 9.052 -1.050 -4.536 1.00 0.25 C ATOM 130 O GLU A 298 8.008 -1.701 -4.499 1.00 0.40 O ATOM 131 CB GLU A 298 10.618 -2.248 -6.023 1.00 0.42 C ATOM 132 CG GLU A 298 11.504 -3.480 -6.159 1.00 0.89 C ATOM 133 CD GLU A 298 12.966 -3.209 -5.870 1.00 1.81 C ATOM 134 OE1 GLU A 298 13.567 -2.361 -6.559 1.00 2.25 O ATOM 135 OE2 GLU A 298 13.520 -3.826 -4.936 1.00 2.53 O ATOM 0 H GLU A 298 9.597 -3.476 -3.746 1.00 0.21 H new ATOM 0 HA GLU A 298 11.219 -1.081 -4.337 1.00 0.25 H new ATOM 0 HB2 GLU A 298 9.646 -2.470 -6.465 1.00 0.42 H new ATOM 0 HB3 GLU A 298 11.057 -1.439 -6.607 1.00 0.42 H new ATOM 0 HG2 GLU A 298 11.145 -4.253 -5.479 1.00 0.89 H new ATOM 0 HG3 GLU A 298 11.409 -3.876 -7.170 1.00 0.89 H new ATOM 142 N CYS A 299 9.077 0.265 -4.516 1.00 0.18 N ATOM 143 CA CYS A 299 7.855 1.056 -4.487 1.00 0.17 C ATOM 144 C CYS A 299 7.078 0.903 -5.792 1.00 0.18 C ATOM 145 O CYS A 299 7.654 0.908 -6.869 1.00 0.21 O ATOM 146 CB CYS A 299 8.203 2.523 -4.255 1.00 0.17 C ATOM 147 SG CYS A 299 6.776 3.653 -4.281 1.00 0.17 S ATOM 0 H CYS A 299 9.935 0.817 -4.519 1.00 0.18 H new ATOM 0 HA CYS A 299 7.226 0.697 -3.672 1.00 0.17 H new ATOM 0 HB2 CYS A 299 8.706 2.616 -3.292 1.00 0.17 H new ATOM 0 HB3 CYS A 299 8.914 2.839 -5.018 1.00 0.17 H new ATOM 0 HG CYS A 299 7.197 4.882 -4.327 1.00 0.17 H new ATOM 152 N ALA A 300 5.764 0.774 -5.694 1.00 0.21 N ATOM 153 CA ALA A 300 4.912 0.647 -6.873 1.00 0.26 C ATOM 154 C ALA A 300 4.870 1.950 -7.674 1.00 0.26 C ATOM 155 O ALA A 300 4.452 1.965 -8.829 1.00 0.31 O ATOM 156 CB ALA A 300 3.513 0.228 -6.466 1.00 0.31 C ATOM 0 H ALA A 300 5.260 0.754 -4.808 1.00 0.21 H new ATOM 0 HA ALA A 300 5.339 -0.123 -7.516 1.00 0.26 H new ATOM 0 HB1 ALA A 300 2.888 0.137 -7.354 1.00 0.31 H new ATOM 0 HB2 ALA A 300 3.556 -0.732 -5.952 1.00 0.31 H new ATOM 0 HB3 ALA A 300 3.088 0.978 -5.799 1.00 0.31 H new ATOM 162 N VAL A 301 5.304 3.035 -7.048 1.00 0.22 N ATOM 163 CA VAL A 301 5.330 4.340 -7.699 1.00 0.23 C ATOM 164 C VAL A 301 6.537 4.475 -8.634 1.00 0.25 C ATOM 165 O VAL A 301 6.379 4.615 -9.843 1.00 0.31 O ATOM 166 CB VAL A 301 5.343 5.486 -6.657 1.00 0.20 C ATOM 167 CG1 VAL A 301 5.519 6.842 -7.326 1.00 0.22 C ATOM 168 CG2 VAL A 301 4.067 5.471 -5.829 1.00 0.22 C ATOM 0 H VAL A 301 5.644 3.038 -6.086 1.00 0.22 H new ATOM 0 HA VAL A 301 4.420 4.418 -8.294 1.00 0.23 H new ATOM 0 HB VAL A 301 6.194 5.322 -5.996 1.00 0.20 H new ATOM 0 HG11 VAL A 301 5.524 7.624 -6.567 1.00 0.22 H new ATOM 0 HG12 VAL A 301 6.463 6.859 -7.871 1.00 0.22 H new ATOM 0 HG13 VAL A 301 4.696 7.015 -8.020 1.00 0.22 H new ATOM 0 HG21 VAL A 301 4.095 6.283 -5.103 1.00 0.22 H new ATOM 0 HG22 VAL A 301 3.206 5.600 -6.485 1.00 0.22 H new ATOM 0 HG23 VAL A 301 3.984 4.519 -5.305 1.00 0.22 H new ATOM 178 N CYS A 302 7.741 4.411 -8.076 1.00 0.25 N ATOM 179 CA CYS A 302 8.953 4.662 -8.858 1.00 0.31 C ATOM 180 C CYS A 302 9.879 3.445 -8.887 1.00 0.29 C ATOM 181 O CYS A 302 10.982 3.501 -9.430 1.00 0.33 O ATOM 182 CB CYS A 302 9.694 5.870 -8.282 1.00 0.34 C ATOM 183 SG CYS A 302 9.943 5.780 -6.478 1.00 0.29 S ATOM 0 H CYS A 302 7.907 4.190 -7.094 1.00 0.25 H new ATOM 0 HA CYS A 302 8.651 4.866 -9.885 1.00 0.31 H new ATOM 0 HB2 CYS A 302 10.664 5.957 -8.771 1.00 0.34 H new ATOM 0 HB3 CYS A 302 9.135 6.775 -8.519 1.00 0.34 H new ATOM 0 HG CYS A 302 10.579 6.840 -6.074 1.00 0.29 H new ATOM 188 N ARG A 303 9.401 2.346 -8.307 1.00 0.27 N ATOM 189 CA ARG A 303 10.168 1.101 -8.185 1.00 0.30 C ATOM 190 C ARG A 303 11.510 1.339 -7.495 1.00 0.26 C ATOM 191 O ARG A 303 12.514 0.718 -7.828 1.00 0.29 O ATOM 192 CB ARG A 303 10.369 0.433 -9.552 1.00 0.41 C ATOM 193 CG ARG A 303 9.069 0.196 -10.309 1.00 0.54 C ATOM 194 CD ARG A 303 8.048 -0.583 -9.491 1.00 0.66 C ATOM 195 NE ARG A 303 8.426 -1.982 -9.274 1.00 1.24 N ATOM 196 CZ ARG A 303 7.743 -2.823 -8.486 1.00 1.48 C ATOM 197 NH1 ARG A 303 6.709 -2.385 -7.775 1.00 1.13 N ATOM 198 NH2 ARG A 303 8.093 -4.099 -8.406 1.00 2.38 N ATOM 0 H ARG A 303 8.465 2.291 -7.905 1.00 0.27 H new ATOM 0 HA ARG A 303 9.587 0.422 -7.561 1.00 0.30 H new ATOM 0 HB2 ARG A 303 11.025 1.056 -10.159 1.00 0.41 H new ATOM 0 HB3 ARG A 303 10.877 -0.521 -9.410 1.00 0.41 H new ATOM 0 HG2 ARG A 303 8.641 1.156 -10.598 1.00 0.54 H new ATOM 0 HG3 ARG A 303 9.283 -0.348 -11.229 1.00 0.54 H new ATOM 0 HD2 ARG A 303 7.918 -0.095 -8.525 1.00 0.66 H new ATOM 0 HD3 ARG A 303 7.084 -0.549 -9.998 1.00 0.66 H new ATOM 0 HE ARG A 303 9.256 -2.335 -9.750 1.00 1.24 H new ATOM 0 HH11 ARG A 303 6.432 -1.405 -7.828 1.00 1.13 H new ATOM 0 HH12 ARG A 303 6.192 -3.029 -7.176 1.00 1.13 H new ATOM 0 HH21 ARG A 303 8.886 -4.445 -8.946 1.00 2.38 H new ATOM 0 HH22 ARG A 303 7.569 -4.735 -7.804 1.00 2.38 H new ATOM 212 N ASP A 304 11.511 2.245 -6.528 1.00 0.24 N ATOM 213 CA ASP A 304 12.699 2.524 -5.728 1.00 0.27 C ATOM 214 C ASP A 304 12.545 1.842 -4.373 1.00 0.24 C ATOM 215 O ASP A 304 11.491 1.283 -4.080 1.00 0.31 O ATOM 216 CB ASP A 304 12.864 4.032 -5.544 1.00 0.34 C ATOM 217 CG ASP A 304 14.295 4.448 -5.257 1.00 0.77 C ATOM 218 OD1 ASP A 304 14.780 4.171 -4.142 1.00 1.21 O ATOM 219 OD2 ASP A 304 14.947 5.041 -6.145 1.00 1.54 O ATOM 0 H ASP A 304 10.696 2.804 -6.276 1.00 0.24 H new ATOM 0 HA ASP A 304 13.585 2.141 -6.234 1.00 0.27 H new ATOM 0 HB2 ASP A 304 12.518 4.541 -6.444 1.00 0.34 H new ATOM 0 HB3 ASP A 304 12.225 4.363 -4.725 1.00 0.34 H new ATOM 224 N GLY A 305 13.570 1.911 -3.542 1.00 0.27 N ATOM 225 CA GLY A 305 13.526 1.237 -2.262 1.00 0.31 C ATOM 226 C GLY A 305 13.713 2.203 -1.108 1.00 0.35 C ATOM 227 O GLY A 305 13.807 3.414 -1.317 1.00 0.70 O ATOM 0 H GLY A 305 14.433 2.422 -3.730 1.00 0.27 H new ATOM 0 HA2 GLY A 305 12.570 0.724 -2.155 1.00 0.31 H new ATOM 0 HA3 GLY A 305 14.304 0.474 -2.226 1.00 0.31 H new ATOM 231 N GLY A 306 13.773 1.679 0.105 1.00 0.33 N ATOM 232 CA GLY A 306 13.975 2.522 1.267 1.00 0.35 C ATOM 233 C GLY A 306 12.855 2.385 2.274 1.00 0.34 C ATOM 234 O GLY A 306 12.510 1.270 2.681 1.00 0.40 O ATOM 0 H GLY A 306 13.685 0.683 0.308 1.00 0.33 H new ATOM 0 HA2 GLY A 306 14.922 2.263 1.741 1.00 0.35 H new ATOM 0 HA3 GLY A 306 14.051 3.562 0.950 1.00 0.35 H new ATOM 238 N GLU A 307 12.300 3.517 2.681 1.00 0.37 N ATOM 239 CA GLU A 307 11.190 3.544 3.619 1.00 0.42 C ATOM 240 C GLU A 307 9.895 3.146 2.917 1.00 0.33 C ATOM 241 O GLU A 307 9.192 3.986 2.356 1.00 0.39 O ATOM 242 CB GLU A 307 11.051 4.940 4.237 1.00 0.59 C ATOM 243 CG GLU A 307 12.365 5.514 4.747 1.00 0.74 C ATOM 244 CD GLU A 307 13.061 6.398 3.730 1.00 1.17 C ATOM 245 OE1 GLU A 307 13.519 5.888 2.681 1.00 1.91 O ATOM 246 OE2 GLU A 307 13.141 7.620 3.967 1.00 1.51 O ATOM 0 H GLU A 307 12.606 4.439 2.371 1.00 0.37 H new ATOM 0 HA GLU A 307 11.389 2.828 4.416 1.00 0.42 H new ATOM 0 HB2 GLU A 307 10.633 5.618 3.493 1.00 0.59 H new ATOM 0 HB3 GLU A 307 10.340 4.894 5.062 1.00 0.59 H new ATOM 0 HG2 GLU A 307 12.176 6.091 5.652 1.00 0.74 H new ATOM 0 HG3 GLU A 307 13.029 4.695 5.024 1.00 0.74 H new ATOM 253 N LEU A 308 9.587 1.861 2.962 1.00 0.24 N ATOM 254 CA LEU A 308 8.455 1.321 2.228 1.00 0.16 C ATOM 255 C LEU A 308 7.273 1.031 3.144 1.00 0.15 C ATOM 256 O LEU A 308 7.441 0.668 4.309 1.00 0.21 O ATOM 257 CB LEU A 308 8.872 0.041 1.504 1.00 0.16 C ATOM 258 CG LEU A 308 9.844 0.232 0.339 1.00 0.15 C ATOM 259 CD1 LEU A 308 10.404 -1.106 -0.101 1.00 0.18 C ATOM 260 CD2 LEU A 308 9.160 0.923 -0.832 1.00 0.14 C ATOM 0 H LEU A 308 10.108 1.169 3.502 1.00 0.24 H new ATOM 0 HA LEU A 308 8.139 2.072 1.504 1.00 0.16 H new ATOM 0 HB2 LEU A 308 9.328 -0.634 2.228 1.00 0.16 H new ATOM 0 HB3 LEU A 308 7.975 -0.453 1.129 1.00 0.16 H new ATOM 0 HG LEU A 308 10.663 0.866 0.680 1.00 0.15 H new ATOM 0 HD11 LEU A 308 11.095 -0.956 -0.931 1.00 0.18 H new ATOM 0 HD12 LEU A 308 10.932 -1.571 0.731 1.00 0.18 H new ATOM 0 HD13 LEU A 308 9.588 -1.755 -0.420 1.00 0.18 H new ATOM 0 HD21 LEU A 308 9.872 1.047 -1.648 1.00 0.14 H new ATOM 0 HD22 LEU A 308 8.321 0.317 -1.172 1.00 0.14 H new ATOM 0 HD23 LEU A 308 8.797 1.901 -0.516 1.00 0.14 H new ATOM 272 N ILE A 309 6.080 1.208 2.600 1.00 0.12 N ATOM 273 CA ILE A 309 4.850 0.807 3.262 1.00 0.12 C ATOM 274 C ILE A 309 4.051 -0.104 2.329 1.00 0.11 C ATOM 275 O ILE A 309 3.617 0.309 1.256 1.00 0.15 O ATOM 276 CB ILE A 309 3.999 2.027 3.700 1.00 0.13 C ATOM 277 CG1 ILE A 309 2.647 1.571 4.261 1.00 0.15 C ATOM 278 CG2 ILE A 309 3.807 3.010 2.551 1.00 0.14 C ATOM 279 CD1 ILE A 309 1.723 2.715 4.620 1.00 0.21 C ATOM 0 H ILE A 309 5.937 1.635 1.685 1.00 0.12 H new ATOM 0 HA ILE A 309 5.111 0.265 4.171 1.00 0.12 H new ATOM 0 HB ILE A 309 4.541 2.545 4.491 1.00 0.13 H new ATOM 0 HG12 ILE A 309 2.154 0.934 3.526 1.00 0.15 H new ATOM 0 HG13 ILE A 309 2.818 0.961 5.148 1.00 0.15 H new ATOM 0 HG21 ILE A 309 3.206 3.854 2.891 1.00 0.14 H new ATOM 0 HG22 ILE A 309 4.779 3.369 2.213 1.00 0.14 H new ATOM 0 HG23 ILE A 309 3.298 2.511 1.726 1.00 0.14 H new ATOM 0 HD11 ILE A 309 0.786 2.317 5.010 1.00 0.21 H new ATOM 0 HD12 ILE A 309 2.195 3.340 5.378 1.00 0.21 H new ATOM 0 HD13 ILE A 309 1.521 3.312 3.731 1.00 0.21 H new ATOM 291 N CYS A 310 3.895 -1.354 2.728 1.00 0.12 N ATOM 292 CA CYS A 310 3.291 -2.359 1.871 1.00 0.12 C ATOM 293 C CYS A 310 1.831 -2.605 2.234 1.00 0.11 C ATOM 294 O CYS A 310 1.449 -2.599 3.413 1.00 0.12 O ATOM 295 CB CYS A 310 4.089 -3.660 1.965 1.00 0.14 C ATOM 296 SG CYS A 310 3.386 -5.046 1.046 1.00 1.36 S ATOM 0 H CYS A 310 4.180 -1.699 3.645 1.00 0.12 H new ATOM 0 HA CYS A 310 3.314 -1.990 0.846 1.00 0.12 H new ATOM 0 HB2 CYS A 310 5.100 -3.477 1.602 1.00 0.14 H new ATOM 0 HB3 CYS A 310 4.174 -3.943 3.014 1.00 0.14 H new ATOM 0 HG CYS A 310 4.067 -5.233 -0.045 1.00 1.36 H new ATOM 302 N CYS A 311 1.026 -2.823 1.200 1.00 0.11 N ATOM 303 CA CYS A 311 -0.390 -3.113 1.350 1.00 0.12 C ATOM 304 C CYS A 311 -0.581 -4.533 1.847 1.00 0.14 C ATOM 305 O CYS A 311 0.158 -5.429 1.459 1.00 0.17 O ATOM 306 CB CYS A 311 -1.103 -2.932 0.008 1.00 0.16 C ATOM 307 SG CYS A 311 -2.865 -3.398 0.022 1.00 0.20 S ATOM 0 H CYS A 311 1.342 -2.803 0.230 1.00 0.11 H new ATOM 0 HA CYS A 311 -0.817 -2.423 2.078 1.00 0.12 H new ATOM 0 HB2 CYS A 311 -1.018 -1.889 -0.297 1.00 0.16 H new ATOM 0 HB3 CYS A 311 -0.588 -3.527 -0.746 1.00 0.16 H new ATOM 0 HG CYS A 311 -3.337 -3.274 1.227 1.00 0.20 H new ATOM 312 N ASP A 312 -1.544 -4.727 2.729 1.00 0.19 N ATOM 313 CA ASP A 312 -1.864 -6.060 3.223 1.00 0.26 C ATOM 314 C ASP A 312 -2.310 -6.975 2.078 1.00 0.27 C ATOM 315 O ASP A 312 -1.662 -7.978 1.779 1.00 0.31 O ATOM 316 CB ASP A 312 -2.920 -6.025 4.324 1.00 0.35 C ATOM 317 CG ASP A 312 -3.111 -7.393 4.957 1.00 0.53 C ATOM 318 OD1 ASP A 312 -2.096 -8.084 5.213 1.00 0.66 O ATOM 319 OD2 ASP A 312 -4.271 -7.781 5.209 1.00 0.64 O ATOM 0 H ASP A 312 -2.120 -3.981 3.120 1.00 0.19 H new ATOM 0 HA ASP A 312 -0.952 -6.467 3.659 1.00 0.26 H new ATOM 0 HB2 ASP A 312 -2.625 -5.307 5.089 1.00 0.35 H new ATOM 0 HB3 ASP A 312 -3.867 -5.679 3.910 1.00 0.35 H new ATOM 324 N GLY A 313 -3.438 -6.634 1.467 1.00 0.29 N ATOM 325 CA GLY A 313 -4.009 -7.460 0.414 1.00 0.37 C ATOM 326 C GLY A 313 -3.134 -7.587 -0.828 1.00 0.28 C ATOM 327 O GLY A 313 -3.289 -8.534 -1.600 1.00 0.31 O ATOM 0 H GLY A 313 -3.973 -5.793 1.683 1.00 0.29 H new ATOM 0 HA2 GLY A 313 -4.200 -8.456 0.813 1.00 0.37 H new ATOM 0 HA3 GLY A 313 -4.973 -7.043 0.124 1.00 0.37 H new ATOM 331 N CYS A 314 -2.212 -6.651 -1.031 1.00 0.25 N ATOM 332 CA CYS A 314 -1.359 -6.673 -2.215 1.00 0.24 C ATOM 333 C CYS A 314 0.092 -6.379 -1.846 1.00 0.18 C ATOM 334 O CYS A 314 0.374 -5.408 -1.153 1.00 0.17 O ATOM 335 CB CYS A 314 -1.839 -5.667 -3.261 1.00 0.35 C ATOM 336 SG CYS A 314 -3.534 -5.960 -3.863 1.00 1.34 S ATOM 0 H CYS A 314 -2.037 -5.872 -0.396 1.00 0.25 H new ATOM 0 HA CYS A 314 -1.420 -7.674 -2.641 1.00 0.24 H new ATOM 0 HB2 CYS A 314 -1.786 -4.665 -2.835 1.00 0.35 H new ATOM 0 HB3 CYS A 314 -1.156 -5.690 -4.110 1.00 0.35 H new ATOM 0 HG CYS A 314 -4.371 -5.249 -3.167 1.00 1.34 H new ATOM 341 N PRO A 315 1.026 -7.203 -2.347 1.00 0.22 N ATOM 342 CA PRO A 315 2.448 -7.156 -1.961 1.00 0.23 C ATOM 343 C PRO A 315 3.138 -5.822 -2.266 1.00 0.19 C ATOM 344 O PRO A 315 4.226 -5.559 -1.753 1.00 0.22 O ATOM 345 CB PRO A 315 3.092 -8.270 -2.795 1.00 0.33 C ATOM 346 CG PRO A 315 1.964 -9.143 -3.232 1.00 0.52 C ATOM 347 CD PRO A 315 0.764 -8.250 -3.344 1.00 0.31 C ATOM 0 HA PRO A 315 2.549 -7.276 -0.882 1.00 0.23 H new ATOM 0 HB2 PRO A 315 3.626 -7.860 -3.652 1.00 0.33 H new ATOM 0 HB3 PRO A 315 3.818 -8.831 -2.206 1.00 0.33 H new ATOM 0 HG2 PRO A 315 2.187 -9.618 -4.188 1.00 0.52 H new ATOM 0 HG3 PRO A 315 1.789 -9.942 -2.512 1.00 0.52 H new ATOM 0 HD2 PRO A 315 0.664 -7.834 -4.347 1.00 0.31 H new ATOM 0 HD3 PRO A 315 -0.159 -8.788 -3.129 1.00 0.31 H new ATOM 355 N ARG A 316 2.508 -4.990 -3.089 1.00 0.18 N ATOM 356 CA ARG A 316 3.093 -3.712 -3.486 1.00 0.18 C ATOM 357 C ARG A 316 3.392 -2.838 -2.277 1.00 0.14 C ATOM 358 O ARG A 316 2.553 -2.680 -1.382 1.00 0.17 O ATOM 359 CB ARG A 316 2.169 -2.946 -4.433 1.00 0.22 C ATOM 360 CG ARG A 316 1.958 -3.625 -5.770 1.00 0.32 C ATOM 361 CD ARG A 316 1.144 -2.751 -6.709 1.00 0.39 C ATOM 362 NE ARG A 316 0.802 -3.461 -7.938 1.00 0.67 N ATOM 363 CZ ARG A 316 0.456 -2.873 -9.082 1.00 0.87 C ATOM 364 NH1 ARG A 316 0.437 -1.550 -9.176 1.00 1.30 N ATOM 365 NH2 ARG A 316 0.130 -3.616 -10.131 1.00 1.11 N ATOM 0 H ARG A 316 1.591 -5.177 -3.495 1.00 0.18 H new ATOM 0 HA ARG A 316 4.025 -3.943 -4.001 1.00 0.18 H new ATOM 0 HB2 ARG A 316 1.202 -2.810 -3.949 1.00 0.22 H new ATOM 0 HB3 ARG A 316 2.583 -1.952 -4.603 1.00 0.22 H new ATOM 0 HG2 ARG A 316 2.924 -3.849 -6.223 1.00 0.32 H new ATOM 0 HG3 ARG A 316 1.448 -4.576 -5.621 1.00 0.32 H new ATOM 0 HD2 ARG A 316 0.231 -2.428 -6.208 1.00 0.39 H new ATOM 0 HD3 ARG A 316 1.709 -1.851 -6.952 1.00 0.39 H new ATOM 0 HE ARG A 316 0.830 -4.480 -7.919 1.00 0.67 H new ATOM 0 HH11 ARG A 316 0.688 -0.978 -8.370 1.00 1.30 H new ATOM 0 HH12 ARG A 316 0.171 -1.105 -10.054 1.00 1.30 H new ATOM 0 HH21 ARG A 316 0.145 -4.633 -10.060 1.00 1.11 H new ATOM 0 HH22 ARG A 316 -0.136 -3.170 -11.009 1.00 1.11 H new ATOM 379 N ALA A 317 4.588 -2.279 -2.260 1.00 0.12 N ATOM 380 CA ALA A 317 4.980 -1.335 -1.232 1.00 0.11 C ATOM 381 C ALA A 317 5.166 0.038 -1.860 1.00 0.10 C ATOM 382 O ALA A 317 5.455 0.144 -3.050 1.00 0.14 O ATOM 383 CB ALA A 317 6.247 -1.798 -0.533 1.00 0.14 C ATOM 0 H ALA A 317 5.311 -2.466 -2.955 1.00 0.12 H new ATOM 0 HA ALA A 317 4.197 -1.274 -0.476 1.00 0.11 H new ATOM 0 HB1 ALA A 317 6.524 -1.075 0.235 1.00 0.14 H new ATOM 0 HB2 ALA A 317 6.073 -2.770 -0.071 1.00 0.14 H new ATOM 0 HB3 ALA A 317 7.054 -1.881 -1.261 1.00 0.14 H new ATOM 389 N PHE A 318 4.968 1.082 -1.082 1.00 0.11 N ATOM 390 CA PHE A 318 5.026 2.440 -1.600 1.00 0.10 C ATOM 391 C PHE A 318 5.879 3.322 -0.704 1.00 0.11 C ATOM 392 O PHE A 318 6.150 2.973 0.443 1.00 0.14 O ATOM 393 CB PHE A 318 3.616 3.035 -1.690 1.00 0.12 C ATOM 394 CG PHE A 318 2.667 2.280 -2.586 1.00 0.13 C ATOM 395 CD1 PHE A 318 2.114 1.078 -2.177 1.00 0.15 C ATOM 396 CD2 PHE A 318 2.313 2.785 -3.826 1.00 0.18 C ATOM 397 CE1 PHE A 318 1.232 0.392 -2.986 1.00 0.19 C ATOM 398 CE2 PHE A 318 1.425 2.103 -4.640 1.00 0.21 C ATOM 399 CZ PHE A 318 0.883 0.904 -4.217 1.00 0.21 C ATOM 0 H PHE A 318 4.765 1.019 -0.084 1.00 0.11 H new ATOM 0 HA PHE A 318 5.472 2.401 -2.594 1.00 0.10 H new ATOM 0 HB2 PHE A 318 3.190 3.078 -0.687 1.00 0.12 H new ATOM 0 HB3 PHE A 318 3.692 4.062 -2.048 1.00 0.12 H new ATOM 0 HD1 PHE A 318 2.377 0.672 -1.211 1.00 0.15 H new ATOM 0 HD2 PHE A 318 2.734 3.721 -4.162 1.00 0.18 H new ATOM 0 HE1 PHE A 318 0.815 -0.547 -2.654 1.00 0.19 H new ATOM 0 HE2 PHE A 318 1.156 2.507 -5.605 1.00 0.21 H new ATOM 0 HZ PHE A 318 0.189 0.370 -4.849 1.00 0.21 H new ATOM 409 N HIS A 319 6.308 4.455 -1.238 1.00 0.11 N ATOM 410 CA HIS A 319 6.959 5.476 -0.433 1.00 0.12 C ATOM 411 C HIS A 319 5.919 6.479 0.032 1.00 0.12 C ATOM 412 O HIS A 319 4.967 6.761 -0.704 1.00 0.13 O ATOM 413 CB HIS A 319 8.058 6.208 -1.215 1.00 0.14 C ATOM 414 CG HIS A 319 9.264 5.369 -1.508 1.00 0.14 C ATOM 415 ND1 HIS A 319 9.560 4.958 -2.784 1.00 0.16 N ATOM 416 CD2 HIS A 319 10.215 4.906 -0.663 1.00 0.17 C ATOM 417 CE1 HIS A 319 10.675 4.256 -2.689 1.00 0.18 C ATOM 418 NE2 HIS A 319 11.111 4.199 -1.425 1.00 0.18 N ATOM 0 H HIS A 319 6.217 4.691 -2.226 1.00 0.11 H new ATOM 0 HA HIS A 319 7.428 4.985 0.420 1.00 0.12 H new ATOM 0 HB2 HIS A 319 7.641 6.567 -2.156 1.00 0.14 H new ATOM 0 HB3 HIS A 319 8.369 7.086 -0.648 1.00 0.14 H new ATOM 0 HD2 HIS A 319 10.260 5.063 0.405 1.00 0.17 H new ATOM 0 HE1 HIS A 319 11.172 3.787 -3.526 1.00 0.18 H new ATOM 0 HE2 HIS A 319 11.949 3.722 -1.092 1.00 0.18 H new ATOM 426 N LEU A 320 6.097 7.021 1.225 1.00 0.14 N ATOM 427 CA LEU A 320 5.092 7.888 1.825 1.00 0.15 C ATOM 428 C LEU A 320 4.770 9.072 0.916 1.00 0.14 C ATOM 429 O LEU A 320 3.613 9.286 0.545 1.00 0.15 O ATOM 430 CB LEU A 320 5.566 8.385 3.189 1.00 0.18 C ATOM 431 CG LEU A 320 5.785 7.295 4.245 1.00 0.22 C ATOM 432 CD1 LEU A 320 6.268 7.909 5.551 1.00 0.27 C ATOM 433 CD2 LEU A 320 4.503 6.503 4.473 1.00 0.23 C ATOM 0 H LEU A 320 6.928 6.877 1.799 1.00 0.14 H new ATOM 0 HA LEU A 320 4.181 7.304 1.957 1.00 0.15 H new ATOM 0 HB2 LEU A 320 6.500 8.930 3.054 1.00 0.18 H new ATOM 0 HB3 LEU A 320 4.835 9.097 3.572 1.00 0.18 H new ATOM 0 HG LEU A 320 6.551 6.612 3.878 1.00 0.22 H new ATOM 0 HD11 LEU A 320 6.418 7.122 6.290 1.00 0.27 H new ATOM 0 HD12 LEU A 320 7.209 8.432 5.381 1.00 0.27 H new ATOM 0 HD13 LEU A 320 5.523 8.614 5.919 1.00 0.27 H new ATOM 0 HD21 LEU A 320 4.679 5.734 5.226 1.00 0.23 H new ATOM 0 HD22 LEU A 320 3.717 7.175 4.817 1.00 0.23 H new ATOM 0 HD23 LEU A 320 4.195 6.033 3.539 1.00 0.23 H new ATOM 445 N ALA A 321 5.804 9.806 0.528 1.00 0.15 N ATOM 446 CA ALA A 321 5.641 11.006 -0.286 1.00 0.16 C ATOM 447 C ALA A 321 5.302 10.674 -1.740 1.00 0.16 C ATOM 448 O ALA A 321 4.844 11.536 -2.488 1.00 0.20 O ATOM 449 CB ALA A 321 6.908 11.843 -0.223 1.00 0.19 C ATOM 0 H ALA A 321 6.772 9.590 0.765 1.00 0.15 H new ATOM 0 HA ALA A 321 4.803 11.572 0.121 1.00 0.16 H new ATOM 0 HB1 ALA A 321 6.783 12.738 -0.832 1.00 0.19 H new ATOM 0 HB2 ALA A 321 7.103 12.131 0.810 1.00 0.19 H new ATOM 0 HB3 ALA A 321 7.748 11.261 -0.602 1.00 0.19 H new ATOM 455 N CYS A 322 5.545 9.438 -2.147 1.00 0.15 N ATOM 456 CA CYS A 322 5.238 9.018 -3.512 1.00 0.16 C ATOM 457 C CYS A 322 3.754 8.712 -3.669 1.00 0.14 C ATOM 458 O CYS A 322 3.223 8.714 -4.778 1.00 0.18 O ATOM 459 CB CYS A 322 6.074 7.802 -3.906 1.00 0.17 C ATOM 460 SG CYS A 322 7.868 8.124 -3.958 1.00 0.21 S ATOM 0 H CYS A 322 5.951 8.710 -1.559 1.00 0.15 H new ATOM 0 HA CYS A 322 5.490 9.843 -4.179 1.00 0.16 H new ATOM 0 HB2 CYS A 322 5.880 6.995 -3.199 1.00 0.17 H new ATOM 0 HB3 CYS A 322 5.749 7.452 -4.886 1.00 0.17 H new ATOM 0 HG CYS A 322 8.494 7.037 -4.298 1.00 0.21 H new ATOM 465 N LEU A 323 3.090 8.442 -2.556 1.00 0.13 N ATOM 466 CA LEU A 323 1.654 8.210 -2.571 1.00 0.15 C ATOM 467 C LEU A 323 0.876 9.506 -2.749 1.00 0.19 C ATOM 468 O LEU A 323 1.361 10.592 -2.436 1.00 0.20 O ATOM 469 CB LEU A 323 1.212 7.528 -1.281 1.00 0.15 C ATOM 470 CG LEU A 323 1.494 6.031 -1.216 1.00 0.15 C ATOM 471 CD1 LEU A 323 1.278 5.504 0.191 1.00 0.19 C ATOM 472 CD2 LEU A 323 0.596 5.299 -2.196 1.00 0.20 C ATOM 0 H LEU A 323 3.521 8.378 -1.634 1.00 0.13 H new ATOM 0 HA LEU A 323 1.440 7.562 -3.421 1.00 0.15 H new ATOM 0 HB2 LEU A 323 1.710 8.013 -0.442 1.00 0.15 H new ATOM 0 HB3 LEU A 323 0.141 7.687 -1.152 1.00 0.15 H new ATOM 0 HG LEU A 323 2.536 5.858 -1.486 1.00 0.15 H new ATOM 0 HD11 LEU A 323 1.485 4.434 0.215 1.00 0.19 H new ATOM 0 HD12 LEU A 323 1.949 6.018 0.879 1.00 0.19 H new ATOM 0 HD13 LEU A 323 0.245 5.681 0.491 1.00 0.19 H new ATOM 0 HD21 LEU A 323 0.800 4.229 -2.147 1.00 0.20 H new ATOM 0 HD22 LEU A 323 -0.448 5.482 -1.940 1.00 0.20 H new ATOM 0 HD23 LEU A 323 0.790 5.660 -3.206 1.00 0.20 H new ATOM 484 N SER A 324 -0.322 9.372 -3.282 1.00 0.24 N ATOM 485 CA SER A 324 -1.262 10.470 -3.375 1.00 0.30 C ATOM 486 C SER A 324 -2.656 9.949 -3.058 1.00 0.33 C ATOM 487 O SER A 324 -3.249 9.224 -3.860 1.00 0.38 O ATOM 488 CB SER A 324 -1.219 11.098 -4.765 1.00 0.39 C ATOM 489 OG SER A 324 -2.039 12.252 -4.834 1.00 0.93 O ATOM 0 H SER A 324 -0.672 8.494 -3.665 1.00 0.24 H new ATOM 0 HA SER A 324 -0.993 11.245 -2.657 1.00 0.30 H new ATOM 0 HB2 SER A 324 -0.192 11.364 -5.015 1.00 0.39 H new ATOM 0 HB3 SER A 324 -1.549 10.370 -5.506 1.00 0.39 H new ATOM 0 HG SER A 324 -1.991 12.634 -5.735 1.00 0.93 H new ATOM 495 N PRO A 325 -3.202 10.291 -1.883 1.00 0.33 N ATOM 496 CA PRO A 325 -2.574 11.223 -0.938 1.00 0.30 C ATOM 497 C PRO A 325 -1.424 10.587 -0.157 1.00 0.26 C ATOM 498 O PRO A 325 -1.465 9.405 0.186 1.00 0.31 O ATOM 499 CB PRO A 325 -3.732 11.584 -0.011 1.00 0.35 C ATOM 500 CG PRO A 325 -4.581 10.363 0.013 1.00 0.61 C ATOM 501 CD PRO A 325 -4.477 9.764 -1.364 1.00 0.40 C ATOM 0 HA PRO A 325 -2.118 12.078 -1.436 1.00 0.30 H new ATOM 0 HB2 PRO A 325 -3.377 11.841 0.987 1.00 0.35 H new ATOM 0 HB3 PRO A 325 -4.286 12.446 -0.384 1.00 0.35 H new ATOM 0 HG2 PRO A 325 -4.235 9.661 0.772 1.00 0.61 H new ATOM 0 HG3 PRO A 325 -5.615 10.610 0.255 1.00 0.61 H new ATOM 0 HD2 PRO A 325 -4.474 8.675 -1.327 1.00 0.40 H new ATOM 0 HD3 PRO A 325 -5.317 10.059 -1.993 1.00 0.40 H new ATOM 509 N PRO A 326 -0.373 11.372 0.111 1.00 0.22 N ATOM 510 CA PRO A 326 0.807 10.897 0.819 1.00 0.20 C ATOM 511 C PRO A 326 0.556 10.738 2.313 1.00 0.21 C ATOM 512 O PRO A 326 -0.185 11.518 2.917 1.00 0.28 O ATOM 513 CB PRO A 326 1.867 11.983 0.569 1.00 0.20 C ATOM 514 CG PRO A 326 1.220 13.027 -0.290 1.00 0.42 C ATOM 515 CD PRO A 326 -0.262 12.785 -0.255 1.00 0.27 C ATOM 0 HA PRO A 326 1.111 9.911 0.466 1.00 0.20 H new ATOM 0 HB2 PRO A 326 2.209 12.414 1.510 1.00 0.20 H new ATOM 0 HB3 PRO A 326 2.742 11.563 0.074 1.00 0.20 H new ATOM 0 HG2 PRO A 326 1.454 14.026 0.078 1.00 0.42 H new ATOM 0 HG3 PRO A 326 1.594 12.968 -1.312 1.00 0.42 H new ATOM 0 HD2 PRO A 326 -0.756 13.428 0.474 1.00 0.27 H new ATOM 0 HD3 PRO A 326 -0.724 12.986 -1.222 1.00 0.27 H new ATOM 523 N LEU A 327 1.165 9.719 2.897 1.00 0.23 N ATOM 524 CA LEU A 327 1.051 9.471 4.328 1.00 0.25 C ATOM 525 C LEU A 327 2.238 10.082 5.057 1.00 0.25 C ATOM 526 O LEU A 327 3.381 9.910 4.645 1.00 0.32 O ATOM 527 CB LEU A 327 0.992 7.963 4.623 1.00 0.29 C ATOM 528 CG LEU A 327 -0.358 7.273 4.378 1.00 0.35 C ATOM 529 CD1 LEU A 327 -1.448 7.926 5.209 1.00 1.03 C ATOM 530 CD2 LEU A 327 -0.729 7.279 2.902 1.00 0.81 C ATOM 0 H LEU A 327 1.747 9.045 2.400 1.00 0.23 H new ATOM 0 HA LEU A 327 0.127 9.931 4.678 1.00 0.25 H new ATOM 0 HB2 LEU A 327 1.746 7.466 4.013 1.00 0.29 H new ATOM 0 HB3 LEU A 327 1.272 7.807 5.665 1.00 0.29 H new ATOM 0 HG LEU A 327 -0.261 6.232 4.688 1.00 0.35 H new ATOM 0 HD11 LEU A 327 -2.398 7.424 5.023 1.00 1.03 H new ATOM 0 HD12 LEU A 327 -1.197 7.846 6.267 1.00 1.03 H new ATOM 0 HD13 LEU A 327 -1.534 8.978 4.935 1.00 1.03 H new ATOM 0 HD21 LEU A 327 -1.690 6.783 2.766 1.00 0.81 H new ATOM 0 HD22 LEU A 327 -0.799 8.308 2.549 1.00 0.81 H new ATOM 0 HD23 LEU A 327 0.036 6.751 2.332 1.00 0.81 H new ATOM 542 N ARG A 328 1.962 10.801 6.132 1.00 0.25 N ATOM 543 CA ARG A 328 3.022 11.401 6.927 1.00 0.29 C ATOM 544 C ARG A 328 3.490 10.419 7.995 1.00 0.28 C ATOM 545 O ARG A 328 4.637 10.463 8.443 1.00 0.34 O ATOM 546 CB ARG A 328 2.547 12.702 7.576 1.00 0.38 C ATOM 547 CG ARG A 328 1.459 12.514 8.617 1.00 0.50 C ATOM 548 CD ARG A 328 1.043 13.840 9.227 1.00 0.93 C ATOM 549 NE ARG A 328 0.423 14.726 8.243 1.00 1.56 N ATOM 550 CZ ARG A 328 0.066 15.980 8.496 1.00 2.11 C ATOM 551 NH1 ARG A 328 0.353 16.530 9.668 1.00 2.14 N ATOM 552 NH2 ARG A 328 -0.548 16.687 7.560 1.00 3.15 N ATOM 0 H ARG A 328 1.018 10.983 6.474 1.00 0.25 H new ATOM 0 HA ARG A 328 3.857 11.636 6.267 1.00 0.29 H new ATOM 0 HB2 ARG A 328 3.400 13.195 8.042 1.00 0.38 H new ATOM 0 HB3 ARG A 328 2.179 13.370 6.798 1.00 0.38 H new ATOM 0 HG2 ARG A 328 0.594 12.035 8.159 1.00 0.50 H new ATOM 0 HG3 ARG A 328 1.815 11.846 9.402 1.00 0.50 H new ATOM 0 HD2 ARG A 328 0.344 13.660 10.044 1.00 0.93 H new ATOM 0 HD3 ARG A 328 1.916 14.331 9.657 1.00 0.93 H new ATOM 0 HE ARG A 328 0.255 14.359 7.306 1.00 1.56 H new ATOM 0 HH11 ARG A 328 0.849 15.990 10.377 1.00 2.14 H new ATOM 0 HH12 ARG A 328 0.078 17.493 9.860 1.00 2.14 H new ATOM 0 HH21 ARG A 328 -0.744 16.268 6.651 1.00 3.15 H new ATOM 0 HH22 ARG A 328 -0.825 17.651 7.748 1.00 3.15 H new ATOM 566 N GLU A 329 2.592 9.528 8.385 1.00 0.26 N ATOM 567 CA GLU A 329 2.890 8.519 9.388 1.00 0.30 C ATOM 568 C GLU A 329 2.332 7.173 8.950 1.00 0.22 C ATOM 569 O GLU A 329 1.454 7.107 8.088 1.00 0.27 O ATOM 570 CB GLU A 329 2.309 8.919 10.748 1.00 0.47 C ATOM 571 CG GLU A 329 0.800 9.098 10.751 1.00 0.71 C ATOM 572 CD GLU A 329 0.260 9.387 12.136 1.00 1.11 C ATOM 573 OE1 GLU A 329 0.262 10.567 12.547 1.00 1.57 O ATOM 574 OE2 GLU A 329 -0.177 8.439 12.819 1.00 1.23 O ATOM 0 H GLU A 329 1.642 9.484 8.017 1.00 0.26 H new ATOM 0 HA GLU A 329 3.972 8.439 9.491 1.00 0.30 H new ATOM 0 HB2 GLU A 329 2.575 8.159 11.482 1.00 0.47 H new ATOM 0 HB3 GLU A 329 2.775 9.850 11.070 1.00 0.47 H new ATOM 0 HG2 GLU A 329 0.532 9.915 10.081 1.00 0.71 H new ATOM 0 HG3 GLU A 329 0.328 8.197 10.360 1.00 0.71 H new ATOM 581 N ILE A 330 2.858 6.110 9.534 1.00 0.21 N ATOM 582 CA ILE A 330 2.459 4.761 9.168 1.00 0.19 C ATOM 583 C ILE A 330 1.150 4.358 9.836 1.00 0.20 C ATOM 584 O ILE A 330 1.028 4.377 11.063 1.00 0.27 O ATOM 585 CB ILE A 330 3.574 3.748 9.506 1.00 0.25 C ATOM 586 CG1 ILE A 330 4.790 4.032 8.622 1.00 0.28 C ATOM 587 CG2 ILE A 330 3.090 2.314 9.321 1.00 0.26 C ATOM 588 CD1 ILE A 330 4.462 4.037 7.142 1.00 0.26 C ATOM 0 H ILE A 330 3.566 6.155 10.267 1.00 0.21 H new ATOM 0 HA ILE A 330 2.296 4.752 8.090 1.00 0.19 H new ATOM 0 HB ILE A 330 3.853 3.861 10.554 1.00 0.25 H new ATOM 0 HG12 ILE A 330 5.214 4.998 8.897 1.00 0.28 H new ATOM 0 HG13 ILE A 330 5.556 3.281 8.816 1.00 0.28 H new ATOM 0 HG21 ILE A 330 3.897 1.623 9.566 1.00 0.26 H new ATOM 0 HG22 ILE A 330 2.241 2.129 9.979 1.00 0.26 H new ATOM 0 HG23 ILE A 330 2.786 2.163 8.285 1.00 0.26 H new ATOM 0 HD11 ILE A 330 5.366 4.244 6.570 1.00 0.26 H new ATOM 0 HD12 ILE A 330 4.065 3.063 6.854 1.00 0.26 H new ATOM 0 HD13 ILE A 330 3.718 4.807 6.937 1.00 0.26 H new ATOM 600 N PRO A 331 0.154 4.005 9.009 1.00 0.19 N ATOM 601 CA PRO A 331 -1.174 3.592 9.473 1.00 0.23 C ATOM 602 C PRO A 331 -1.124 2.390 10.413 1.00 0.24 C ATOM 603 O PRO A 331 -0.400 1.416 10.169 1.00 0.29 O ATOM 604 CB PRO A 331 -1.930 3.232 8.192 1.00 0.29 C ATOM 605 CG PRO A 331 -0.907 3.154 7.109 1.00 0.27 C ATOM 606 CD PRO A 331 0.256 3.999 7.542 1.00 0.19 C ATOM 0 HA PRO A 331 -1.650 4.385 10.049 1.00 0.23 H new ATOM 0 HB2 PRO A 331 -2.452 2.282 8.303 1.00 0.29 H new ATOM 0 HB3 PRO A 331 -2.684 3.985 7.961 1.00 0.29 H new ATOM 0 HG2 PRO A 331 -0.595 2.122 6.947 1.00 0.27 H new ATOM 0 HG3 PRO A 331 -1.316 3.515 6.165 1.00 0.27 H new ATOM 0 HD2 PRO A 331 1.204 3.577 7.208 1.00 0.19 H new ATOM 0 HD3 PRO A 331 0.194 5.007 7.132 1.00 0.19 H new ATOM 614 N SER A 332 -1.947 2.443 11.453 1.00 0.34 N ATOM 615 CA SER A 332 -1.909 1.464 12.531 1.00 0.45 C ATOM 616 C SER A 332 -2.822 0.274 12.236 1.00 0.37 C ATOM 617 O SER A 332 -3.485 -0.256 13.129 1.00 0.60 O ATOM 618 CB SER A 332 -2.327 2.140 13.840 1.00 0.67 C ATOM 619 OG SER A 332 -3.545 2.854 13.675 1.00 1.66 O ATOM 0 H SER A 332 -2.658 3.164 11.572 1.00 0.34 H new ATOM 0 HA SER A 332 -0.891 1.084 12.620 1.00 0.45 H new ATOM 0 HB2 SER A 332 -2.444 1.389 14.621 1.00 0.67 H new ATOM 0 HB3 SER A 332 -1.543 2.822 14.169 1.00 0.67 H new ATOM 0 HG SER A 332 -3.794 3.276 14.524 1.00 1.66 H new ATOM 625 N GLY A 333 -2.855 -0.138 10.983 1.00 0.41 N ATOM 626 CA GLY A 333 -3.677 -1.260 10.587 1.00 0.34 C ATOM 627 C GLY A 333 -3.313 -1.752 9.212 1.00 0.36 C ATOM 628 O GLY A 333 -2.307 -1.320 8.643 1.00 0.46 O ATOM 0 H GLY A 333 -2.322 0.288 10.225 1.00 0.41 H new ATOM 0 HA2 GLY A 333 -3.560 -2.070 11.307 1.00 0.34 H new ATOM 0 HA3 GLY A 333 -4.727 -0.967 10.604 1.00 0.34 H new ATOM 632 N THR A 334 -4.122 -2.650 8.680 1.00 0.33 N ATOM 633 CA THR A 334 -3.894 -3.195 7.355 1.00 0.34 C ATOM 634 C THR A 334 -4.060 -2.110 6.300 1.00 0.29 C ATOM 635 O THR A 334 -5.162 -1.610 6.078 1.00 0.35 O ATOM 636 CB THR A 334 -4.865 -4.357 7.064 1.00 0.41 C ATOM 637 OG1 THR A 334 -6.216 -3.936 7.302 1.00 0.58 O ATOM 638 CG2 THR A 334 -4.545 -5.559 7.937 1.00 0.48 C ATOM 0 H THR A 334 -4.949 -3.019 9.150 1.00 0.33 H new ATOM 0 HA THR A 334 -2.874 -3.576 7.319 1.00 0.34 H new ATOM 0 HB THR A 334 -4.751 -4.645 6.019 1.00 0.41 H new ATOM 0 HG1 THR A 334 -6.330 -3.012 6.995 1.00 0.58 H new ATOM 0 HG21 THR A 334 -5.243 -6.366 7.714 1.00 0.48 H new ATOM 0 HG22 THR A 334 -3.527 -5.893 7.737 1.00 0.48 H new ATOM 0 HG23 THR A 334 -4.635 -5.281 8.987 1.00 0.48 H new ATOM 646 N TRP A 335 -2.961 -1.743 5.658 1.00 0.23 N ATOM 647 CA TRP A 335 -2.985 -0.661 4.691 1.00 0.20 C ATOM 648 C TRP A 335 -3.411 -1.187 3.328 1.00 0.17 C ATOM 649 O TRP A 335 -3.095 -2.323 2.966 1.00 0.18 O ATOM 650 CB TRP A 335 -1.618 0.024 4.602 1.00 0.21 C ATOM 651 CG TRP A 335 -1.615 1.195 3.667 1.00 0.20 C ATOM 652 CD1 TRP A 335 -2.056 2.459 3.929 1.00 0.23 C ATOM 653 CD2 TRP A 335 -1.164 1.201 2.312 1.00 0.20 C ATOM 654 NE1 TRP A 335 -1.912 3.248 2.814 1.00 0.24 N ATOM 655 CE2 TRP A 335 -1.368 2.496 1.807 1.00 0.23 C ATOM 656 CE3 TRP A 335 -0.611 0.233 1.477 1.00 0.21 C ATOM 657 CZ2 TRP A 335 -1.034 2.844 0.502 1.00 0.27 C ATOM 658 CZ3 TRP A 335 -0.283 0.577 0.185 1.00 0.26 C ATOM 659 CH2 TRP A 335 -0.496 1.874 -0.293 1.00 0.29 C ATOM 0 H TRP A 335 -2.047 -2.177 5.789 1.00 0.23 H new ATOM 0 HA TRP A 335 -3.711 0.082 5.023 1.00 0.20 H new ATOM 0 HB2 TRP A 335 -1.318 0.357 5.596 1.00 0.21 H new ATOM 0 HB3 TRP A 335 -0.874 -0.701 4.271 1.00 0.21 H new ATOM 0 HD1 TRP A 335 -2.459 2.791 4.874 1.00 0.23 H new ATOM 0 HE1 TRP A 335 -2.168 4.233 2.747 1.00 0.24 H new ATOM 0 HE3 TRP A 335 -0.442 -0.771 1.837 1.00 0.21 H new ATOM 0 HZ2 TRP A 335 -1.195 3.846 0.132 1.00 0.27 H new ATOM 0 HZ3 TRP A 335 0.146 -0.167 -0.470 1.00 0.26 H new ATOM 0 HH2 TRP A 335 -0.229 2.113 -1.312 1.00 0.29 H new ATOM 670 N ARG A 336 -4.131 -0.362 2.583 1.00 0.18 N ATOM 671 CA ARG A 336 -4.646 -0.751 1.283 1.00 0.19 C ATOM 672 C ARG A 336 -4.099 0.160 0.195 1.00 0.21 C ATOM 673 O ARG A 336 -4.109 1.380 0.333 1.00 0.27 O ATOM 674 CB ARG A 336 -6.172 -0.689 1.278 1.00 0.28 C ATOM 675 CG ARG A 336 -6.826 -1.652 2.246 1.00 0.43 C ATOM 676 CD ARG A 336 -8.328 -1.442 2.284 1.00 0.63 C ATOM 677 NE ARG A 336 -8.978 -2.215 3.340 1.00 1.09 N ATOM 678 CZ ARG A 336 -10.158 -1.893 3.873 1.00 1.55 C ATOM 679 NH1 ARG A 336 -10.843 -0.860 3.400 1.00 1.85 N ATOM 680 NH2 ARG A 336 -10.668 -2.617 4.862 1.00 1.99 N ATOM 0 H ARG A 336 -4.372 0.589 2.862 1.00 0.18 H new ATOM 0 HA ARG A 336 -4.325 -1.773 1.084 1.00 0.19 H new ATOM 0 HB2 ARG A 336 -6.486 0.326 1.522 1.00 0.28 H new ATOM 0 HB3 ARG A 336 -6.532 -0.900 0.271 1.00 0.28 H new ATOM 0 HG2 ARG A 336 -6.605 -2.678 1.950 1.00 0.43 H new ATOM 0 HG3 ARG A 336 -6.409 -1.511 3.243 1.00 0.43 H new ATOM 0 HD2 ARG A 336 -8.539 -0.383 2.432 1.00 0.63 H new ATOM 0 HD3 ARG A 336 -8.754 -1.721 1.320 1.00 0.63 H new ATOM 0 HE ARG A 336 -8.503 -3.047 3.689 1.00 1.09 H new ATOM 0 HH11 ARG A 336 -10.468 -0.310 2.627 1.00 1.85 H new ATOM 0 HH12 ARG A 336 -11.745 -0.616 3.809 1.00 1.85 H new ATOM 0 HH21 ARG A 336 -10.157 -3.425 5.219 1.00 1.99 H new ATOM 0 HH22 ARG A 336 -11.571 -2.366 5.265 1.00 1.99 H new ATOM 694 N CYS A 337 -3.617 -0.444 -0.881 1.00 0.24 N ATOM 695 CA CYS A 337 -3.116 0.310 -2.023 1.00 0.32 C ATOM 696 C CYS A 337 -4.275 0.804 -2.880 1.00 0.40 C ATOM 697 O CYS A 337 -5.436 0.492 -2.596 1.00 0.37 O ATOM 698 CB CYS A 337 -2.177 -0.561 -2.860 1.00 0.37 C ATOM 699 SG CYS A 337 -2.932 -2.106 -3.462 1.00 0.63 S ATOM 0 H CYS A 337 -3.562 -1.457 -0.988 1.00 0.24 H new ATOM 0 HA CYS A 337 -2.561 1.173 -1.654 1.00 0.32 H new ATOM 0 HB2 CYS A 337 -1.829 0.018 -3.716 1.00 0.37 H new ATOM 0 HB3 CYS A 337 -1.299 -0.807 -2.263 1.00 0.37 H new ATOM 0 HG CYS A 337 -3.866 -2.482 -2.639 1.00 0.63 H new ATOM 704 N SER A 338 -3.963 1.556 -3.928 1.00 0.53 N ATOM 705 CA SER A 338 -4.979 2.138 -4.799 1.00 0.63 C ATOM 706 C SER A 338 -5.949 1.068 -5.315 1.00 0.62 C ATOM 707 O SER A 338 -7.165 1.272 -5.310 1.00 0.63 O ATOM 708 CB SER A 338 -4.293 2.844 -5.965 1.00 0.81 C ATOM 709 OG SER A 338 -3.181 3.599 -5.507 1.00 1.47 O ATOM 0 H SER A 338 -3.005 1.779 -4.198 1.00 0.53 H new ATOM 0 HA SER A 338 -5.563 2.859 -4.226 1.00 0.63 H new ATOM 0 HB2 SER A 338 -3.963 2.109 -6.699 1.00 0.81 H new ATOM 0 HB3 SER A 338 -5.003 3.500 -6.468 1.00 0.81 H new ATOM 0 HG SER A 338 -2.752 4.044 -6.268 1.00 1.47 H new ATOM 715 N SER A 339 -5.408 -0.077 -5.734 1.00 0.64 N ATOM 716 CA SER A 339 -6.223 -1.186 -6.228 1.00 0.69 C ATOM 717 C SER A 339 -7.262 -1.608 -5.189 1.00 0.59 C ATOM 718 O SER A 339 -8.457 -1.678 -5.481 1.00 0.63 O ATOM 719 CB SER A 339 -5.329 -2.377 -6.592 1.00 0.79 C ATOM 720 OG SER A 339 -6.096 -3.488 -7.027 1.00 1.67 O ATOM 0 H SER A 339 -4.405 -0.260 -5.741 1.00 0.64 H new ATOM 0 HA SER A 339 -6.750 -0.849 -7.120 1.00 0.69 H new ATOM 0 HB2 SER A 339 -4.633 -2.084 -7.378 1.00 0.79 H new ATOM 0 HB3 SER A 339 -4.731 -2.663 -5.727 1.00 0.79 H new ATOM 0 HG SER A 339 -5.497 -4.230 -7.253 1.00 1.67 H new ATOM 726 N CYS A 340 -6.802 -1.852 -3.968 1.00 0.51 N ATOM 727 CA CYS A 340 -7.673 -2.296 -2.889 1.00 0.48 C ATOM 728 C CYS A 340 -8.755 -1.263 -2.597 1.00 0.48 C ATOM 729 O CYS A 340 -9.918 -1.610 -2.406 1.00 0.57 O ATOM 730 CB CYS A 340 -6.853 -2.571 -1.631 1.00 0.45 C ATOM 731 SG CYS A 340 -5.693 -3.963 -1.796 1.00 0.55 S ATOM 0 H CYS A 340 -5.823 -1.749 -3.700 1.00 0.51 H new ATOM 0 HA CYS A 340 -8.162 -3.218 -3.204 1.00 0.48 H new ATOM 0 HB2 CYS A 340 -6.293 -1.673 -1.371 1.00 0.45 H new ATOM 0 HB3 CYS A 340 -7.533 -2.773 -0.803 1.00 0.45 H new ATOM 0 HG CYS A 340 -4.598 -3.695 -1.148 1.00 0.55 H new ATOM 736 N LEU A 341 -8.366 0.006 -2.582 1.00 0.48 N ATOM 737 CA LEU A 341 -9.296 1.092 -2.293 1.00 0.59 C ATOM 738 C LEU A 341 -10.344 1.209 -3.395 1.00 0.69 C ATOM 739 O LEU A 341 -11.535 1.354 -3.124 1.00 0.85 O ATOM 740 CB LEU A 341 -8.542 2.421 -2.156 1.00 0.66 C ATOM 741 CG LEU A 341 -7.466 2.455 -1.070 1.00 0.62 C ATOM 742 CD1 LEU A 341 -6.733 3.785 -1.092 1.00 0.78 C ATOM 743 CD2 LEU A 341 -8.083 2.209 0.298 1.00 0.65 C ATOM 0 H LEU A 341 -7.410 0.310 -2.767 1.00 0.48 H new ATOM 0 HA LEU A 341 -9.797 0.867 -1.351 1.00 0.59 H new ATOM 0 HB2 LEU A 341 -8.076 2.655 -3.113 1.00 0.66 H new ATOM 0 HB3 LEU A 341 -9.265 3.210 -1.952 1.00 0.66 H new ATOM 0 HG LEU A 341 -6.747 1.661 -1.271 1.00 0.62 H new ATOM 0 HD11 LEU A 341 -5.971 3.793 -0.313 1.00 0.78 H new ATOM 0 HD12 LEU A 341 -6.260 3.924 -2.064 1.00 0.78 H new ATOM 0 HD13 LEU A 341 -7.442 4.594 -0.914 1.00 0.78 H new ATOM 0 HD21 LEU A 341 -7.303 2.237 1.059 1.00 0.65 H new ATOM 0 HD22 LEU A 341 -8.822 2.982 0.508 1.00 0.65 H new ATOM 0 HD23 LEU A 341 -8.566 1.232 0.309 1.00 0.65 H new ATOM 957 N ALA B 1 0.286 -1.455 9.060 1.00 0.29 N ATOM 958 CA ALA B 1 0.811 -1.478 7.680 1.00 0.21 C ATOM 959 C ALA B 1 2.084 -2.305 7.616 1.00 0.20 C ATOM 960 O ALA B 1 2.857 -2.334 8.572 1.00 0.28 O ATOM 961 CB ALA B 1 1.065 -0.060 7.188 1.00 0.21 C ATOM 0 H1 ALA B 1 -0.689 -1.816 9.066 1.00 0.29 H new ATOM 0 H2 ALA B 1 0.881 -2.054 9.668 1.00 0.29 H new ATOM 0 H3 ALA B 1 0.296 -0.479 9.419 1.00 0.29 H new ATOM 0 HA ALA B 1 0.068 -1.939 7.029 1.00 0.21 H new ATOM 0 HB1 ALA B 1 1.452 -0.092 6.169 1.00 0.21 H new ATOM 0 HB2 ALA B 1 0.132 0.503 7.204 1.00 0.21 H new ATOM 0 HB3 ALA B 1 1.793 0.426 7.838 1.00 0.21 H new ATOM 969 N ARG B 2 2.294 -2.983 6.495 1.00 0.18 N ATOM 970 CA ARG B 2 3.471 -3.822 6.325 1.00 0.19 C ATOM 971 C ARG B 2 4.668 -2.969 5.908 1.00 0.23 C ATOM 972 O ARG B 2 5.010 -2.876 4.733 1.00 0.61 O ATOM 973 CB ARG B 2 3.185 -4.942 5.309 1.00 0.21 C ATOM 974 CG ARG B 2 4.398 -5.794 4.958 1.00 0.24 C ATOM 975 CD ARG B 2 4.002 -7.123 4.337 1.00 0.33 C ATOM 976 NE ARG B 2 2.879 -7.023 3.407 1.00 0.32 N ATOM 977 CZ ARG B 2 1.742 -7.708 3.544 1.00 0.44 C ATOM 978 NH1 ARG B 2 1.486 -8.377 4.662 1.00 0.54 N ATOM 979 NH2 ARG B 2 0.839 -7.678 2.585 1.00 0.69 N ATOM 0 H ARG B 2 1.665 -2.968 5.692 1.00 0.18 H new ATOM 0 HA ARG B 2 3.717 -4.296 7.275 1.00 0.19 H new ATOM 0 HB2 ARG B 2 2.405 -5.589 5.709 1.00 0.21 H new ATOM 0 HB3 ARG B 2 2.792 -4.496 4.395 1.00 0.21 H new ATOM 0 HG2 ARG B 2 5.037 -5.246 4.265 1.00 0.24 H new ATOM 0 HG3 ARG B 2 4.986 -5.976 5.858 1.00 0.24 H new ATOM 0 HD2 ARG B 2 4.862 -7.540 3.812 1.00 0.33 H new ATOM 0 HD3 ARG B 2 3.744 -7.823 5.131 1.00 0.33 H new ATOM 0 HE ARG B 2 2.969 -6.395 2.609 1.00 0.32 H new ATOM 0 HH11 ARG B 2 2.161 -8.370 5.426 1.00 0.54 H new ATOM 0 HH12 ARG B 2 0.614 -8.897 4.757 1.00 0.54 H new ATOM 0 HH21 ARG B 2 1.010 -7.132 1.740 1.00 0.69 H new ATOM 0 HH22 ARG B 2 -0.031 -8.201 2.687 1.00 0.69 H new ATOM 993 N THR B 3 5.281 -2.327 6.885 1.00 0.29 N ATOM 994 CA THR B 3 6.399 -1.435 6.638 1.00 0.30 C ATOM 995 C THR B 3 7.676 -2.197 6.308 1.00 0.31 C ATOM 996 O THR B 3 7.863 -3.333 6.740 1.00 0.38 O ATOM 997 CB THR B 3 6.636 -0.533 7.857 1.00 0.33 C ATOM 998 OG1 THR B 3 6.198 -1.205 9.048 1.00 0.95 O ATOM 999 CG2 THR B 3 5.889 0.779 7.704 1.00 0.70 C ATOM 0 H THR B 3 5.020 -2.408 7.868 1.00 0.29 H new ATOM 0 HA THR B 3 6.141 -0.825 5.772 1.00 0.30 H new ATOM 0 HB THR B 3 7.702 -0.319 7.931 1.00 0.33 H new ATOM 0 HG1 THR B 3 6.352 -0.628 9.825 1.00 0.95 H new ATOM 0 HG21 THR B 3 6.070 1.405 8.578 1.00 0.70 H new ATOM 0 HG22 THR B 3 6.239 1.295 6.810 1.00 0.70 H new ATOM 0 HG23 THR B 3 4.821 0.581 7.614 1.00 0.70 H new ATOM 1007 N LYS B 4 8.541 -1.566 5.524 1.00 0.28 N ATOM 1008 CA LYS B 4 9.824 -2.146 5.154 1.00 0.30 C ATOM 1009 C LYS B 4 10.928 -1.112 5.295 1.00 0.34 C ATOM 1010 O LYS B 4 10.796 0.015 4.818 1.00 0.37 O ATOM 1011 CB LYS B 4 9.809 -2.645 3.708 1.00 0.30 C ATOM 1012 CG LYS B 4 8.792 -3.735 3.427 1.00 0.34 C ATOM 1013 CD LYS B 4 8.776 -4.101 1.951 1.00 0.40 C ATOM 1014 CE LYS B 4 10.130 -4.603 1.467 1.00 0.54 C ATOM 1015 NZ LYS B 4 10.450 -5.975 1.949 1.00 0.75 N ATOM 0 H LYS B 4 8.373 -0.641 5.128 1.00 0.28 H new ATOM 0 HA LYS B 4 10.008 -2.987 5.822 1.00 0.30 H new ATOM 0 HB2 LYS B 4 9.609 -1.801 3.048 1.00 0.30 H new ATOM 0 HB3 LYS B 4 10.802 -3.018 3.456 1.00 0.30 H new ATOM 0 HG2 LYS B 4 9.027 -4.618 4.021 1.00 0.34 H new ATOM 0 HG3 LYS B 4 7.801 -3.400 3.733 1.00 0.34 H new ATOM 0 HD2 LYS B 4 8.023 -4.869 1.777 1.00 0.40 H new ATOM 0 HD3 LYS B 4 8.483 -3.229 1.366 1.00 0.40 H new ATOM 0 HE2 LYS B 4 10.146 -4.594 0.377 1.00 0.54 H new ATOM 0 HE3 LYS B 4 10.907 -3.916 1.803 1.00 0.54 H new ATOM 0 HZ1 LYS B 4 11.367 -6.275 1.560 1.00 0.75 H new ATOM 0 HZ2 LYS B 4 10.498 -5.976 2.988 1.00 0.75 H new ATOM 0 HZ3 LYS B 4 9.709 -6.634 1.636 1.00 0.75 H new