USER MOD reduce.3.24.130724 H: found=0, std=0, add=337, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 337 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 22 GLN : amide:sc= -0.596! X(o=1.3!,f=1.2) USER MOD Set 1.2: A 26 TYR OH : rot 1:sc= 1.88 USER MOD Single : A 9 ASN : amide:sc= -0.0314 K(o=-0.031,f=-9.8!) USER MOD Single : A 13 GLN :FLIP amide:sc= -8.86! C(o=-11!,f=-8.9!) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 29 CYS SG : rot 180:sc= 0.129 USER MOD Single : A 30 THR OG1 : rot 180:sc= 0.0782 USER MOD Single : A 31 THR OG1 : rot 154:sc= 0.109 USER MOD Single : A 35 THR OG1 : rot 180:sc= 0 USER MOD Single : A 38 TYR OH : rot 180:sc= 0 USER MOD Single : A 43 THR OG1 : rot 180:sc= 0 USER MOD Single : A 44 THR OG1 : rot 144:sc= 1.15 USER MOD Single : A 47 TYR OH : rot 180:sc= 0 USER MOD Single : A 51 LYS NZ :NH3+ -128:sc= 1.67 (180deg=-4.96!) USER MOD Single : A 52 LYS NZ :NH3+ -171:sc= 0.18! (180deg=-0.238!) USER MOD Single : A 53 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 104 N GLY A 8 6.821 2.507 -7.406 1.00 0.00 N ATOM 105 CA GLY A 8 5.424 2.912 -7.548 1.00 0.00 C ATOM 106 C GLY A 8 5.172 3.789 -8.785 1.00 0.00 C ATOM 107 O GLY A 8 6.070 4.468 -9.266 1.00 0.00 O ATOM 0 HA2 GLY A 8 4.798 2.021 -7.608 1.00 0.00 H new ATOM 0 HA3 GLY A 8 5.118 3.457 -6.655 1.00 0.00 H new ATOM 111 N ASN A 9 3.917 3.717 -9.287 1.00 0.00 N ATOM 112 CA ASN A 9 3.602 4.380 -10.559 1.00 0.00 C ATOM 113 C ASN A 9 2.701 5.615 -10.399 1.00 0.00 C ATOM 114 O ASN A 9 2.221 6.171 -11.382 1.00 0.00 O ATOM 115 CB ASN A 9 2.963 3.346 -11.521 1.00 0.00 C ATOM 116 CG ASN A 9 1.541 2.892 -11.126 1.00 0.00 C ATOM 117 OD1 ASN A 9 0.948 3.368 -10.170 1.00 0.00 O ATOM 118 ND2 ASN A 9 0.987 1.991 -11.949 1.00 0.00 N ATOM 0 H ASN A 9 3.139 3.226 -8.847 1.00 0.00 H new ATOM 0 HA ASN A 9 4.537 4.756 -10.976 1.00 0.00 H new ATOM 0 HB2 ASN A 9 2.928 3.775 -12.523 1.00 0.00 H new ATOM 0 HB3 ASN A 9 3.609 2.469 -11.572 1.00 0.00 H new ATOM 0 HD21 ASN A 9 0.030 1.675 -11.789 1.00 0.00 H new ATOM 0 HD22 ASN A 9 1.522 1.622 -12.735 1.00 0.00 H new ATOM 125 N ALA A 10 2.484 6.024 -9.135 1.00 0.00 N ATOM 126 CA ALA A 10 1.616 7.180 -8.908 1.00 0.00 C ATOM 127 C ALA A 10 2.413 8.501 -8.767 1.00 0.00 C ATOM 128 O ALA A 10 2.438 9.120 -7.709 1.00 0.00 O ATOM 129 CB ALA A 10 0.709 6.941 -7.704 1.00 0.00 C ATOM 0 H ALA A 10 2.877 5.593 -8.298 1.00 0.00 H new ATOM 0 HA ALA A 10 0.989 7.295 -9.793 1.00 0.00 H new ATOM 0 HB1 ALA A 10 0.071 7.811 -7.551 1.00 0.00 H new ATOM 0 HB2 ALA A 10 0.088 6.063 -7.885 1.00 0.00 H new ATOM 0 HB3 ALA A 10 1.319 6.777 -6.816 1.00 0.00 H new ATOM 135 N GLU A 11 3.025 8.909 -9.893 1.00 0.00 N ATOM 136 CA GLU A 11 3.611 10.239 -10.025 1.00 0.00 C ATOM 137 C GLU A 11 4.525 10.716 -8.859 1.00 0.00 C ATOM 138 O GLU A 11 4.487 11.875 -8.468 1.00 0.00 O ATOM 139 CB GLU A 11 2.445 11.229 -10.271 1.00 0.00 C ATOM 140 CG GLU A 11 1.669 11.022 -11.595 1.00 0.00 C ATOM 141 CD GLU A 11 1.031 9.629 -11.754 1.00 0.00 C ATOM 142 OE1 GLU A 11 0.000 9.336 -11.145 1.00 0.00 O ATOM 143 OE2 GLU A 11 1.587 8.804 -12.478 1.00 0.00 O ATOM 0 H GLU A 11 3.123 8.327 -10.725 1.00 0.00 H new ATOM 0 HA GLU A 11 4.308 10.197 -10.862 1.00 0.00 H new ATOM 0 HB2 GLU A 11 1.742 11.151 -9.441 1.00 0.00 H new ATOM 0 HB3 GLU A 11 2.843 12.244 -10.257 1.00 0.00 H new ATOM 0 HG2 GLU A 11 0.885 11.776 -11.663 1.00 0.00 H new ATOM 0 HG3 GLU A 11 2.349 11.193 -12.430 1.00 0.00 H new ATOM 150 N GLY A 12 5.381 9.796 -8.362 1.00 0.00 N ATOM 151 CA GLY A 12 6.382 10.208 -7.350 1.00 0.00 C ATOM 152 C GLY A 12 5.905 10.048 -5.885 1.00 0.00 C ATOM 153 O GLY A 12 6.647 10.332 -4.955 1.00 0.00 O ATOM 0 H GLY A 12 5.404 8.811 -8.627 1.00 0.00 H new ATOM 0 HA2 GLY A 12 7.289 9.620 -7.492 1.00 0.00 H new ATOM 0 HA3 GLY A 12 6.648 11.251 -7.522 1.00 0.00 H new ATOM 157 N GLN A 13 4.672 9.529 -5.735 1.00 0.00 N ATOM 158 CA GLN A 13 4.022 9.236 -4.449 1.00 0.00 C ATOM 159 C GLN A 13 4.917 8.679 -3.304 1.00 0.00 C ATOM 160 O GLN A 13 5.882 7.967 -3.533 1.00 0.00 O ATOM 161 CB GLN A 13 3.098 8.047 -4.804 1.00 0.00 C ATOM 162 CG GLN A 13 3.714 6.947 -5.747 1.00 0.00 C ATOM 163 CD GLN A 13 3.409 5.501 -5.328 1.00 0.00 C ATOM 164 OE1 GLN A 13 2.173 5.070 -5.573 1.00 0.00 O flip ATOM 165 NE2 GLN A 13 4.270 4.799 -4.824 1.00 0.00 N flip ATOM 0 H GLN A 13 4.083 9.295 -6.534 1.00 0.00 H new ATOM 0 HA GLN A 13 3.599 10.170 -4.078 1.00 0.00 H new ATOM 0 HB2 GLN A 13 2.785 7.567 -3.877 1.00 0.00 H new ATOM 0 HB3 GLN A 13 2.199 8.441 -5.278 1.00 0.00 H new ATOM 0 HG2 GLN A 13 3.341 7.104 -6.759 1.00 0.00 H new ATOM 0 HG3 GLN A 13 4.795 7.081 -5.782 1.00 0.00 H new ATOM 0 HE21 GLN A 13 5.203 5.177 -4.657 1.00 0.00 H new ATOM 0 HE22 GLN A 13 4.057 3.834 -4.570 1.00 0.00 H new ATOM 174 N PRO A 14 4.419 8.937 -2.062 1.00 0.00 N ATOM 175 CA PRO A 14 4.647 8.103 -0.882 1.00 0.00 C ATOM 176 C PRO A 14 3.455 7.118 -0.693 1.00 0.00 C ATOM 177 O PRO A 14 2.357 7.381 -1.173 1.00 0.00 O ATOM 178 CB PRO A 14 4.618 9.135 0.244 1.00 0.00 C ATOM 179 CG PRO A 14 3.614 10.208 -0.229 1.00 0.00 C ATOM 180 CD PRO A 14 3.565 10.080 -1.761 1.00 0.00 C ATOM 0 HA PRO A 14 5.559 7.508 -0.932 1.00 0.00 H new ATOM 0 HB2 PRO A 14 4.302 8.685 1.185 1.00 0.00 H new ATOM 0 HB3 PRO A 14 5.606 9.564 0.412 1.00 0.00 H new ATOM 0 HG2 PRO A 14 2.630 10.045 0.210 1.00 0.00 H new ATOM 0 HG3 PRO A 14 3.935 11.205 0.071 1.00 0.00 H new ATOM 0 HD2 PRO A 14 2.546 9.917 -2.113 1.00 0.00 H new ATOM 0 HD3 PRO A 14 3.929 10.986 -2.246 1.00 0.00 H new ATOM 188 N CYS A 15 3.697 5.995 0.022 1.00 0.00 N ATOM 189 CA CYS A 15 2.575 5.079 0.313 1.00 0.00 C ATOM 190 C CYS A 15 1.481 5.788 1.146 1.00 0.00 C ATOM 191 O CYS A 15 1.762 6.712 1.902 1.00 0.00 O ATOM 192 CB CYS A 15 3.025 3.866 1.148 1.00 0.00 C ATOM 193 SG CYS A 15 3.806 2.554 0.193 1.00 0.00 S ATOM 0 H CYS A 15 4.606 5.713 0.389 1.00 0.00 H new ATOM 0 HA CYS A 15 2.196 4.760 -0.658 1.00 0.00 H new ATOM 0 HB2 CYS A 15 3.722 4.206 1.914 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.158 3.455 1.666 1.00 0.00 H new ATOM 198 N LYS A 16 0.230 5.284 0.983 1.00 0.00 N ATOM 199 CA LYS A 16 -0.911 5.811 1.732 1.00 0.00 C ATOM 200 C LYS A 16 -1.563 4.670 2.524 1.00 0.00 C ATOM 201 O LYS A 16 -1.736 3.564 2.030 1.00 0.00 O ATOM 202 CB LYS A 16 -1.959 6.357 0.749 1.00 0.00 C ATOM 203 CG LYS A 16 -3.088 7.230 1.364 1.00 0.00 C ATOM 204 CD LYS A 16 -2.522 8.506 2.007 1.00 0.00 C ATOM 205 CE LYS A 16 -2.385 8.457 3.536 1.00 0.00 C ATOM 206 NZ LYS A 16 -2.070 9.761 4.118 1.00 0.00 N ATOM 0 H LYS A 16 0.001 4.522 0.344 1.00 0.00 H new ATOM 0 HA LYS A 16 -0.567 6.600 2.401 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -1.443 6.948 -0.008 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -2.420 5.513 0.236 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -3.806 7.499 0.589 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -3.630 6.652 2.113 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -1.541 8.708 1.576 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -3.166 9.345 1.742 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -3.315 8.086 3.968 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -1.603 7.746 3.804 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -1.989 9.670 5.151 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -1.169 10.106 3.729 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -2.827 10.436 3.888 1.00 0.00 H new ATOM 220 N PHE A 17 -1.934 5.026 3.763 1.00 0.00 N ATOM 221 CA PHE A 17 -2.676 4.141 4.647 1.00 0.00 C ATOM 222 C PHE A 17 -3.790 5.031 5.223 1.00 0.00 C ATOM 223 O PHE A 17 -3.535 6.212 5.445 1.00 0.00 O ATOM 224 CB PHE A 17 -1.773 3.642 5.798 1.00 0.00 C ATOM 225 CG PHE A 17 -0.534 2.911 5.345 1.00 0.00 C ATOM 226 CD1 PHE A 17 -0.586 1.918 4.374 1.00 0.00 C ATOM 227 CD2 PHE A 17 0.698 3.221 5.907 1.00 0.00 C ATOM 228 CE1 PHE A 17 0.565 1.268 3.957 1.00 0.00 C ATOM 229 CE2 PHE A 17 1.848 2.566 5.502 1.00 0.00 C ATOM 230 CZ PHE A 17 1.789 1.593 4.519 1.00 0.00 C ATOM 0 H PHE A 17 -1.724 5.937 4.172 1.00 0.00 H new ATOM 0 HA PHE A 17 -3.053 3.261 4.126 1.00 0.00 H new ATOM 0 HB2 PHE A 17 -1.474 4.496 6.406 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -2.355 2.982 6.440 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -1.537 1.649 3.938 1.00 0.00 H new ATOM 0 HD2 PHE A 17 0.759 3.983 6.670 1.00 0.00 H new ATOM 0 HE1 PHE A 17 0.508 0.507 3.193 1.00 0.00 H new ATOM 0 HE2 PHE A 17 2.796 2.815 5.955 1.00 0.00 H new ATOM 0 HZ PHE A 17 2.689 1.092 4.193 1.00 0.00 H new ATOM 240 N PRO A 18 -5.008 4.470 5.463 1.00 0.00 N ATOM 241 CA PRO A 18 -5.478 3.172 4.981 1.00 0.00 C ATOM 242 C PRO A 18 -5.981 3.300 3.529 1.00 0.00 C ATOM 243 O PRO A 18 -6.699 4.235 3.198 1.00 0.00 O ATOM 244 CB PRO A 18 -6.657 2.848 5.911 1.00 0.00 C ATOM 245 CG PRO A 18 -7.217 4.221 6.301 1.00 0.00 C ATOM 246 CD PRO A 18 -6.006 5.163 6.275 1.00 0.00 C ATOM 0 HA PRO A 18 -4.701 2.408 4.988 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -7.408 2.241 5.405 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -6.331 2.287 6.787 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -7.986 4.547 5.601 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -7.676 4.194 7.289 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -6.266 6.129 5.842 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -5.633 5.355 7.281 1.00 0.00 H new ATOM 254 N PHE A 19 -5.573 2.328 2.693 1.00 0.00 N ATOM 255 CA PHE A 19 -6.056 2.283 1.310 1.00 0.00 C ATOM 256 C PHE A 19 -6.976 1.064 1.252 1.00 0.00 C ATOM 257 O PHE A 19 -6.825 0.152 2.050 1.00 0.00 O ATOM 258 CB PHE A 19 -4.925 2.170 0.266 1.00 0.00 C ATOM 259 CG PHE A 19 -4.097 0.885 0.389 1.00 0.00 C ATOM 260 CD1 PHE A 19 -3.120 0.658 1.378 1.00 0.00 C ATOM 261 CD2 PHE A 19 -4.320 -0.125 -0.558 1.00 0.00 C ATOM 262 CE1 PHE A 19 -2.356 -0.500 1.370 1.00 0.00 C ATOM 263 CE2 PHE A 19 -3.548 -1.307 -0.554 1.00 0.00 C ATOM 264 CZ PHE A 19 -2.558 -1.471 0.402 1.00 0.00 C ATOM 0 H PHE A 19 -4.925 1.582 2.947 1.00 0.00 H new ATOM 0 HA PHE A 19 -6.565 3.213 1.056 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -5.359 2.218 -0.733 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -4.262 3.030 0.367 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -2.964 1.395 2.152 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -5.093 0.003 -1.301 1.00 0.00 H new ATOM 0 HE1 PHE A 19 -1.597 -0.646 2.125 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -3.727 -2.077 -1.290 1.00 0.00 H new ATOM 0 HZ PHE A 19 -1.942 -2.358 0.393 1.00 0.00 H new ATOM 274 N ARG A 20 -7.937 1.088 0.312 1.00 0.00 N ATOM 275 CA ARG A 20 -8.902 -0.008 0.189 1.00 0.00 C ATOM 276 C ARG A 20 -8.653 -0.765 -1.120 1.00 0.00 C ATOM 277 O ARG A 20 -8.195 -0.199 -2.102 1.00 0.00 O ATOM 278 CB ARG A 20 -10.382 0.468 0.404 1.00 0.00 C ATOM 279 CG ARG A 20 -11.250 0.831 -0.833 1.00 0.00 C ATOM 280 CD ARG A 20 -12.688 0.215 -0.936 1.00 0.00 C ATOM 281 NE ARG A 20 -13.209 -0.331 0.340 1.00 0.00 N ATOM 282 CZ ARG A 20 -13.543 0.412 1.412 1.00 0.00 C ATOM 283 NH1 ARG A 20 -13.413 1.737 1.423 1.00 0.00 N ATOM 284 NH2 ARG A 20 -14.001 -0.236 2.481 1.00 0.00 N ATOM 0 H ARG A 20 -8.062 1.843 -0.362 1.00 0.00 H new ATOM 0 HA ARG A 20 -8.746 -0.721 0.999 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -10.903 -0.318 0.951 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -10.354 1.343 1.053 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -11.350 1.916 -0.863 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -10.697 0.537 -1.725 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -13.374 0.981 -1.297 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -12.678 -0.580 -1.681 1.00 0.00 H new ATOM 0 HE ARG A 20 -13.323 -1.342 0.411 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -13.050 2.221 0.601 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -13.676 2.268 2.253 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -14.086 -1.252 2.464 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -14.267 0.284 3.317 1.00 0.00 H new ATOM 298 N PHE A 21 -8.973 -2.069 -1.064 1.00 0.00 N ATOM 299 CA PHE A 21 -8.801 -2.966 -2.210 1.00 0.00 C ATOM 300 C PHE A 21 -9.654 -4.222 -1.917 1.00 0.00 C ATOM 301 O PHE A 21 -9.686 -4.744 -0.808 1.00 0.00 O ATOM 302 CB PHE A 21 -7.308 -3.296 -2.388 1.00 0.00 C ATOM 303 CG PHE A 21 -7.049 -4.456 -3.311 1.00 0.00 C ATOM 304 CD1 PHE A 21 -7.561 -4.478 -4.599 1.00 0.00 C ATOM 305 CD2 PHE A 21 -6.278 -5.526 -2.881 1.00 0.00 C ATOM 306 CE1 PHE A 21 -7.264 -5.520 -5.467 1.00 0.00 C ATOM 307 CE2 PHE A 21 -5.975 -6.579 -3.736 1.00 0.00 C ATOM 308 CZ PHE A 21 -6.461 -6.570 -5.037 1.00 0.00 C ATOM 0 H PHE A 21 -9.353 -2.522 -0.233 1.00 0.00 H new ATOM 0 HA PHE A 21 -9.130 -2.513 -3.145 1.00 0.00 H new ATOM 0 HB2 PHE A 21 -6.794 -2.415 -2.773 1.00 0.00 H new ATOM 0 HB3 PHE A 21 -6.875 -3.516 -1.412 1.00 0.00 H new ATOM 0 HD1 PHE A 21 -8.200 -3.673 -4.932 1.00 0.00 H new ATOM 0 HD2 PHE A 21 -5.908 -5.541 -1.867 1.00 0.00 H new ATOM 0 HE1 PHE A 21 -7.656 -5.515 -6.473 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -5.365 -7.400 -3.390 1.00 0.00 H new ATOM 0 HZ PHE A 21 -6.216 -7.376 -5.712 1.00 0.00 H new ATOM 318 N GLN A 22 -10.390 -4.650 -2.948 1.00 0.00 N ATOM 319 CA GLN A 22 -11.324 -5.767 -2.834 1.00 0.00 C ATOM 320 C GLN A 22 -12.440 -5.483 -1.792 1.00 0.00 C ATOM 321 O GLN A 22 -13.089 -6.400 -1.307 1.00 0.00 O ATOM 322 CB GLN A 22 -10.650 -7.131 -2.502 1.00 0.00 C ATOM 323 CG GLN A 22 -9.452 -7.562 -3.380 1.00 0.00 C ATOM 324 CD GLN A 22 -8.734 -8.794 -2.782 1.00 0.00 C ATOM 325 OE1 GLN A 22 -8.719 -9.841 -3.413 1.00 0.00 O ATOM 326 NE2 GLN A 22 -8.168 -8.674 -1.568 1.00 0.00 N ATOM 0 H GLN A 22 -10.353 -4.233 -3.878 1.00 0.00 H new ATOM 0 HA GLN A 22 -11.761 -5.856 -3.829 1.00 0.00 H new ATOM 0 HB2 GLN A 22 -10.314 -7.098 -1.466 1.00 0.00 H new ATOM 0 HB3 GLN A 22 -11.412 -7.908 -2.566 1.00 0.00 H new ATOM 0 HG2 GLN A 22 -9.800 -7.794 -4.386 1.00 0.00 H new ATOM 0 HG3 GLN A 22 -8.747 -6.735 -3.469 1.00 0.00 H new ATOM 0 HE21 GLN A 22 -8.203 -7.782 -1.075 1.00 0.00 H new ATOM 0 HE22 GLN A 22 -7.704 -9.475 -1.140 1.00 0.00 H new ATOM 335 N GLY A 23 -12.625 -4.184 -1.462 1.00 0.00 N ATOM 336 CA GLY A 23 -13.651 -3.795 -0.493 1.00 0.00 C ATOM 337 C GLY A 23 -13.101 -3.557 0.927 1.00 0.00 C ATOM 338 O GLY A 23 -13.676 -2.787 1.696 1.00 0.00 O ATOM 0 H GLY A 23 -12.085 -3.409 -1.848 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -14.141 -2.886 -0.841 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -14.414 -4.573 -0.452 1.00 0.00 H new ATOM 342 N THR A 24 -11.962 -4.201 1.225 1.00 0.00 N ATOM 343 CA THR A 24 -11.376 -4.132 2.564 1.00 0.00 C ATOM 344 C THR A 24 -10.356 -2.986 2.616 1.00 0.00 C ATOM 345 O THR A 24 -9.907 -2.514 1.582 1.00 0.00 O ATOM 346 CB THR A 24 -10.669 -5.487 2.784 1.00 0.00 C ATOM 347 OG1 THR A 24 -11.547 -6.485 2.287 1.00 0.00 O ATOM 348 CG2 THR A 24 -10.323 -5.759 4.259 1.00 0.00 C ATOM 0 H THR A 24 -11.436 -4.769 0.561 1.00 0.00 H new ATOM 0 HA THR A 24 -12.127 -3.947 3.332 1.00 0.00 H new ATOM 0 HB THR A 24 -9.713 -5.484 2.261 1.00 0.00 H new ATOM 0 HG1 THR A 24 -11.138 -7.368 2.404 1.00 0.00 H new ATOM 0 HG21 THR A 24 -9.828 -6.727 4.344 1.00 0.00 H new ATOM 0 HG22 THR A 24 -9.658 -4.978 4.627 1.00 0.00 H new ATOM 0 HG23 THR A 24 -11.238 -5.766 4.852 1.00 0.00 H new ATOM 356 N SER A 25 -10.019 -2.565 3.854 1.00 0.00 N ATOM 357 CA SER A 25 -9.027 -1.523 4.084 1.00 0.00 C ATOM 358 C SER A 25 -7.749 -2.186 4.628 1.00 0.00 C ATOM 359 O SER A 25 -7.794 -3.138 5.394 1.00 0.00 O ATOM 360 CB SER A 25 -9.604 -0.493 5.060 1.00 0.00 C ATOM 361 OG SER A 25 -10.949 -0.179 4.736 1.00 0.00 O ATOM 0 H SER A 25 -10.430 -2.942 4.708 1.00 0.00 H new ATOM 0 HA SER A 25 -8.775 -0.999 3.162 1.00 0.00 H new ATOM 0 HB2 SER A 25 -9.553 -0.883 6.077 1.00 0.00 H new ATOM 0 HB3 SER A 25 -9.000 0.414 5.036 1.00 0.00 H new ATOM 0 HG SER A 25 -11.294 0.479 5.375 1.00 0.00 H new ATOM 367 N TYR A 26 -6.631 -1.641 4.130 1.00 0.00 N ATOM 368 CA TYR A 26 -5.277 -2.103 4.370 1.00 0.00 C ATOM 369 C TYR A 26 -4.513 -0.901 4.942 1.00 0.00 C ATOM 370 O TYR A 26 -4.446 0.154 4.320 1.00 0.00 O ATOM 371 CB TYR A 26 -4.634 -2.501 3.023 1.00 0.00 C ATOM 372 CG TYR A 26 -5.392 -3.546 2.238 1.00 0.00 C ATOM 373 CD1 TYR A 26 -6.602 -3.213 1.654 1.00 0.00 C ATOM 374 CD2 TYR A 26 -4.919 -4.845 2.053 1.00 0.00 C ATOM 375 CE1 TYR A 26 -7.338 -4.148 0.972 1.00 0.00 C ATOM 376 CE2 TYR A 26 -5.651 -5.781 1.321 1.00 0.00 C ATOM 377 CZ TYR A 26 -6.883 -5.438 0.789 1.00 0.00 C ATOM 378 OH TYR A 26 -7.640 -6.352 0.076 1.00 0.00 O ATOM 0 H TYR A 26 -6.659 -0.825 3.519 1.00 0.00 H new ATOM 0 HA TYR A 26 -5.257 -2.959 5.044 1.00 0.00 H new ATOM 0 HB2 TYR A 26 -4.534 -1.607 2.407 1.00 0.00 H new ATOM 0 HB3 TYR A 26 -3.627 -2.871 3.214 1.00 0.00 H new ATOM 0 HD1 TYR A 26 -6.972 -2.202 1.737 1.00 0.00 H new ATOM 0 HD2 TYR A 26 -3.971 -5.131 2.483 1.00 0.00 H new ATOM 0 HE1 TYR A 26 -8.299 -3.867 0.567 1.00 0.00 H new ATOM 0 HE2 TYR A 26 -5.256 -6.775 1.169 1.00 0.00 H new ATOM 0 HH TYR A 26 -8.460 -5.920 -0.242 1.00 0.00 H new ATOM 388 N ASP A 27 -3.954 -1.124 6.144 1.00 0.00 N ATOM 389 CA ASP A 27 -3.212 -0.080 6.851 1.00 0.00 C ATOM 390 C ASP A 27 -1.739 -0.513 7.000 1.00 0.00 C ATOM 391 O ASP A 27 -1.061 -0.213 7.972 1.00 0.00 O ATOM 392 CB ASP A 27 -3.912 0.152 8.205 1.00 0.00 C ATOM 393 CG ASP A 27 -3.663 1.566 8.755 1.00 0.00 C ATOM 394 OD1 ASP A 27 -4.067 2.525 8.099 1.00 0.00 O ATOM 395 OD2 ASP A 27 -3.090 1.694 9.835 1.00 0.00 O ATOM 0 H ASP A 27 -4.004 -2.014 6.639 1.00 0.00 H new ATOM 0 HA ASP A 27 -3.205 0.862 6.302 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -4.984 -0.007 8.089 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -3.557 -0.584 8.926 1.00 0.00 H new ATOM 400 N SER A 28 -1.283 -1.276 5.983 1.00 0.00 N ATOM 401 CA SER A 28 0.084 -1.770 6.010 1.00 0.00 C ATOM 402 C SER A 28 0.408 -2.311 4.609 1.00 0.00 C ATOM 403 O SER A 28 -0.479 -2.509 3.784 1.00 0.00 O ATOM 404 CB SER A 28 0.206 -2.867 7.099 1.00 0.00 C ATOM 405 OG SER A 28 -0.735 -3.901 6.873 1.00 0.00 O ATOM 0 H SER A 28 -1.830 -1.548 5.166 1.00 0.00 H new ATOM 0 HA SER A 28 0.796 -0.983 6.259 1.00 0.00 H new ATOM 0 HB2 SER A 28 1.215 -3.279 7.096 1.00 0.00 H new ATOM 0 HB3 SER A 28 0.044 -2.429 8.084 1.00 0.00 H new ATOM 0 HG SER A 28 -0.643 -4.585 7.569 1.00 0.00 H new ATOM 411 N CYS A 29 1.720 -2.528 4.409 1.00 0.00 N ATOM 412 CA CYS A 29 2.259 -3.053 3.158 1.00 0.00 C ATOM 413 C CYS A 29 1.654 -4.452 2.804 1.00 0.00 C ATOM 414 O CYS A 29 1.840 -5.399 3.569 1.00 0.00 O ATOM 415 CB CYS A 29 3.761 -3.205 3.410 1.00 0.00 C ATOM 416 SG CYS A 29 4.580 -1.710 4.022 1.00 0.00 S ATOM 0 H CYS A 29 2.431 -2.342 5.116 1.00 0.00 H new ATOM 0 HA CYS A 29 2.023 -2.390 2.326 1.00 0.00 H new ATOM 0 HB2 CYS A 29 3.915 -4.008 4.130 1.00 0.00 H new ATOM 0 HB3 CYS A 29 4.242 -3.512 2.482 1.00 0.00 H new ATOM 0 HG CYS A 29 5.845 -1.951 4.203 1.00 0.00 H new ATOM 421 N THR A 30 0.955 -4.582 1.644 1.00 0.00 N ATOM 422 CA THR A 30 0.359 -5.884 1.293 1.00 0.00 C ATOM 423 C THR A 30 1.127 -6.523 0.120 1.00 0.00 C ATOM 424 O THR A 30 1.867 -5.874 -0.600 1.00 0.00 O ATOM 425 CB THR A 30 -1.148 -5.761 0.954 1.00 0.00 C ATOM 426 OG1 THR A 30 -1.665 -7.084 0.846 1.00 0.00 O ATOM 427 CG2 THR A 30 -1.410 -5.014 -0.370 1.00 0.00 C ATOM 0 H THR A 30 0.799 -3.834 0.969 1.00 0.00 H new ATOM 0 HA THR A 30 0.441 -6.530 2.167 1.00 0.00 H new ATOM 0 HB THR A 30 -1.632 -5.184 1.742 1.00 0.00 H new ATOM 0 HG1 THR A 30 -2.621 -7.045 0.633 1.00 0.00 H new ATOM 0 HG21 THR A 30 -2.483 -4.961 -0.551 1.00 0.00 H new ATOM 0 HG22 THR A 30 -1.002 -4.005 -0.305 1.00 0.00 H new ATOM 0 HG23 THR A 30 -0.929 -5.548 -1.190 1.00 0.00 H new ATOM 435 N THR A 31 0.868 -7.833 -0.037 1.00 0.00 N ATOM 436 CA THR A 31 1.399 -8.606 -1.164 1.00 0.00 C ATOM 437 C THR A 31 0.253 -9.209 -1.990 1.00 0.00 C ATOM 438 O THR A 31 0.478 -9.929 -2.953 1.00 0.00 O ATOM 439 CB THR A 31 2.337 -9.723 -0.659 1.00 0.00 C ATOM 440 OG1 THR A 31 2.066 -10.038 0.709 1.00 0.00 O ATOM 441 CG2 THR A 31 3.791 -9.283 -0.807 1.00 0.00 C ATOM 0 H THR A 31 0.292 -8.376 0.606 1.00 0.00 H new ATOM 0 HA THR A 31 1.971 -7.933 -1.802 1.00 0.00 H new ATOM 0 HB THR A 31 2.162 -10.616 -1.260 1.00 0.00 H new ATOM 0 HG1 THR A 31 2.334 -10.963 0.891 1.00 0.00 H new ATOM 0 HG21 THR A 31 4.449 -10.075 -0.449 1.00 0.00 H new ATOM 0 HG22 THR A 31 4.005 -9.080 -1.856 1.00 0.00 H new ATOM 0 HG23 THR A 31 3.959 -8.379 -0.221 1.00 0.00 H new ATOM 449 N GLU A 32 -0.990 -8.921 -1.565 1.00 0.00 N ATOM 450 CA GLU A 32 -2.117 -9.531 -2.255 1.00 0.00 C ATOM 451 C GLU A 32 -2.173 -9.055 -3.721 1.00 0.00 C ATOM 452 O GLU A 32 -2.404 -7.885 -4.000 1.00 0.00 O ATOM 453 CB GLU A 32 -3.388 -9.224 -1.456 1.00 0.00 C ATOM 454 CG GLU A 32 -4.532 -10.208 -1.732 1.00 0.00 C ATOM 455 CD GLU A 32 -5.633 -10.109 -0.662 1.00 0.00 C ATOM 456 OE1 GLU A 32 -5.625 -9.168 0.131 1.00 0.00 O ATOM 457 OE2 GLU A 32 -6.508 -10.971 -0.641 1.00 0.00 O ATOM 0 H GLU A 32 -1.224 -8.302 -0.788 1.00 0.00 H new ATOM 0 HA GLU A 32 -2.010 -10.614 -2.308 1.00 0.00 H new ATOM 0 HB2 GLU A 32 -3.153 -9.241 -0.392 1.00 0.00 H new ATOM 0 HB3 GLU A 32 -3.722 -8.214 -1.693 1.00 0.00 H new ATOM 0 HG2 GLU A 32 -4.959 -10.005 -2.714 1.00 0.00 H new ATOM 0 HG3 GLU A 32 -4.140 -11.225 -1.759 1.00 0.00 H new ATOM 464 N GLY A 33 -1.918 -10.027 -4.622 1.00 0.00 N ATOM 465 CA GLY A 33 -1.923 -9.767 -6.059 1.00 0.00 C ATOM 466 C GLY A 33 -0.529 -9.879 -6.699 1.00 0.00 C ATOM 467 O GLY A 33 -0.415 -10.093 -7.899 1.00 0.00 O ATOM 0 H GLY A 33 -1.708 -10.993 -4.371 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -2.597 -10.471 -6.547 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -2.320 -8.768 -6.240 1.00 0.00 H new ATOM 471 N ARG A 34 0.521 -9.718 -5.868 1.00 0.00 N ATOM 472 CA ARG A 34 1.892 -9.776 -6.414 1.00 0.00 C ATOM 473 C ARG A 34 2.661 -10.897 -5.698 1.00 0.00 C ATOM 474 O ARG A 34 2.821 -10.897 -4.486 1.00 0.00 O ATOM 475 CB ARG A 34 2.570 -8.416 -6.199 1.00 0.00 C ATOM 476 CG ARG A 34 1.866 -7.318 -7.024 1.00 0.00 C ATOM 477 CD ARG A 34 2.653 -5.972 -7.079 1.00 0.00 C ATOM 478 NE ARG A 34 4.095 -6.170 -7.292 1.00 0.00 N ATOM 479 CZ ARG A 34 4.998 -5.731 -6.393 1.00 0.00 C ATOM 480 NH1 ARG A 34 4.730 -4.730 -5.567 1.00 0.00 N ATOM 481 NH2 ARG A 34 6.160 -6.340 -6.306 1.00 0.00 N ATOM 0 H ARG A 34 0.455 -9.554 -4.863 1.00 0.00 H new ATOM 0 HA ARG A 34 1.877 -9.990 -7.483 1.00 0.00 H new ATOM 0 HB2 ARG A 34 2.545 -8.155 -5.141 1.00 0.00 H new ATOM 0 HB3 ARG A 34 3.619 -8.478 -6.487 1.00 0.00 H new ATOM 0 HG2 ARG A 34 1.714 -7.681 -8.040 1.00 0.00 H new ATOM 0 HG3 ARG A 34 0.879 -7.134 -6.600 1.00 0.00 H new ATOM 0 HD2 ARG A 34 2.252 -5.353 -7.882 1.00 0.00 H new ATOM 0 HD3 ARG A 34 2.498 -5.426 -6.148 1.00 0.00 H new ATOM 0 HE ARG A 34 4.417 -6.647 -8.134 1.00 0.00 H new ATOM 0 HH11 ARG A 34 3.820 -4.270 -5.601 1.00 0.00 H new ATOM 0 HH12 ARG A 34 5.434 -4.419 -4.897 1.00 0.00 H new ATOM 0 HH21 ARG A 34 6.367 -7.132 -6.914 1.00 0.00 H new ATOM 0 HH22 ARG A 34 6.854 -6.020 -5.631 1.00 0.00 H new ATOM 495 N THR A 35 3.113 -11.851 -6.537 1.00 0.00 N ATOM 496 CA THR A 35 3.826 -13.032 -6.048 1.00 0.00 C ATOM 497 C THR A 35 5.299 -12.993 -6.514 1.00 0.00 C ATOM 498 O THR A 35 5.914 -14.021 -6.764 1.00 0.00 O ATOM 499 CB THR A 35 3.087 -14.279 -6.580 1.00 0.00 C ATOM 500 OG1 THR A 35 1.686 -14.119 -6.440 1.00 0.00 O ATOM 501 CG2 THR A 35 3.442 -15.560 -5.814 1.00 0.00 C ATOM 0 H THR A 35 2.994 -11.821 -7.550 1.00 0.00 H new ATOM 0 HA THR A 35 3.840 -13.059 -4.958 1.00 0.00 H new ATOM 0 HB THR A 35 3.395 -14.374 -7.621 1.00 0.00 H new ATOM 0 HG1 THR A 35 1.230 -14.916 -6.783 1.00 0.00 H new ATOM 0 HG21 THR A 35 2.891 -16.401 -6.235 1.00 0.00 H new ATOM 0 HG22 THR A 35 4.512 -15.749 -5.898 1.00 0.00 H new ATOM 0 HG23 THR A 35 3.176 -15.441 -4.764 1.00 0.00 H new ATOM 509 N ASP A 36 5.824 -11.753 -6.601 1.00 0.00 N ATOM 510 CA ASP A 36 7.209 -11.523 -7.028 1.00 0.00 C ATOM 511 C ASP A 36 8.126 -11.227 -5.814 1.00 0.00 C ATOM 512 O ASP A 36 9.179 -11.837 -5.681 1.00 0.00 O ATOM 513 CB ASP A 36 7.260 -10.417 -8.105 1.00 0.00 C ATOM 514 CG ASP A 36 6.730 -9.049 -7.648 1.00 0.00 C ATOM 515 OD1 ASP A 36 5.945 -8.979 -6.707 1.00 0.00 O ATOM 516 OD2 ASP A 36 7.101 -8.032 -8.223 1.00 0.00 O ATOM 0 H ASP A 36 5.307 -10.902 -6.381 1.00 0.00 H new ATOM 0 HA ASP A 36 7.596 -12.433 -7.485 1.00 0.00 H new ATOM 0 HB2 ASP A 36 8.292 -10.299 -8.436 1.00 0.00 H new ATOM 0 HB3 ASP A 36 6.683 -10.744 -8.970 1.00 0.00 H new ATOM 521 N GLY A 37 7.675 -10.311 -4.925 1.00 0.00 N ATOM 522 CA GLY A 37 8.426 -10.051 -3.689 1.00 0.00 C ATOM 523 C GLY A 37 8.627 -8.588 -3.238 1.00 0.00 C ATOM 524 O GLY A 37 9.564 -8.349 -2.486 1.00 0.00 O ATOM 0 H GLY A 37 6.824 -9.760 -5.039 1.00 0.00 H new ATOM 0 HA2 GLY A 37 7.924 -10.581 -2.879 1.00 0.00 H new ATOM 0 HA3 GLY A 37 9.412 -10.501 -3.801 1.00 0.00 H new ATOM 528 N TYR A 38 7.790 -7.605 -3.665 1.00 0.00 N ATOM 529 CA TYR A 38 8.004 -6.233 -3.184 1.00 0.00 C ATOM 530 C TYR A 38 6.618 -5.826 -2.701 1.00 0.00 C ATOM 531 O TYR A 38 5.676 -5.892 -3.478 1.00 0.00 O ATOM 532 CB TYR A 38 8.588 -5.329 -4.298 1.00 0.00 C ATOM 533 CG TYR A 38 9.581 -6.074 -5.160 1.00 0.00 C ATOM 534 CD1 TYR A 38 10.750 -6.576 -4.614 1.00 0.00 C ATOM 535 CD2 TYR A 38 9.356 -6.326 -6.506 1.00 0.00 C ATOM 536 CE1 TYR A 38 11.633 -7.326 -5.357 1.00 0.00 C ATOM 537 CE2 TYR A 38 10.234 -7.081 -7.253 1.00 0.00 C ATOM 538 CZ TYR A 38 11.385 -7.596 -6.687 1.00 0.00 C ATOM 539 OH TYR A 38 12.274 -8.364 -7.410 1.00 0.00 O ATOM 0 H TYR A 38 7.006 -7.733 -4.305 1.00 0.00 H new ATOM 0 HA TYR A 38 8.744 -6.143 -2.389 1.00 0.00 H new ATOM 0 HB2 TYR A 38 7.778 -4.950 -4.921 1.00 0.00 H new ATOM 0 HB3 TYR A 38 9.075 -4.464 -3.847 1.00 0.00 H new ATOM 0 HD1 TYR A 38 10.975 -6.374 -3.577 1.00 0.00 H new ATOM 0 HD2 TYR A 38 8.473 -5.921 -6.979 1.00 0.00 H new ATOM 0 HE1 TYR A 38 12.531 -7.708 -4.893 1.00 0.00 H new ATOM 0 HE2 TYR A 38 10.020 -7.273 -8.294 1.00 0.00 H new ATOM 0 HH TYR A 38 11.950 -8.460 -8.330 1.00 0.00 H new ATOM 549 N ARG A 39 6.508 -5.517 -1.401 1.00 0.00 N ATOM 550 CA ARG A 39 5.127 -5.313 -0.874 1.00 0.00 C ATOM 551 C ARG A 39 4.584 -3.985 -1.461 1.00 0.00 C ATOM 552 O ARG A 39 5.336 -3.028 -1.578 1.00 0.00 O ATOM 553 CB ARG A 39 5.185 -5.355 0.676 1.00 0.00 C ATOM 554 CG ARG A 39 5.832 -6.617 1.281 1.00 0.00 C ATOM 555 CD ARG A 39 5.584 -6.784 2.800 1.00 0.00 C ATOM 556 NE ARG A 39 4.175 -6.948 3.119 1.00 0.00 N ATOM 557 CZ ARG A 39 3.456 -8.047 2.822 1.00 0.00 C ATOM 558 NH1 ARG A 39 3.984 -9.112 2.233 1.00 0.00 N ATOM 559 NH2 ARG A 39 2.168 -8.031 3.126 1.00 0.00 N ATOM 0 H ARG A 39 7.274 -5.407 -0.736 1.00 0.00 H new ATOM 0 HA ARG A 39 4.433 -6.098 -1.176 1.00 0.00 H new ATOM 0 HB2 ARG A 39 5.736 -4.482 1.026 1.00 0.00 H new ATOM 0 HB3 ARG A 39 4.170 -5.267 1.063 1.00 0.00 H new ATOM 0 HG2 ARG A 39 5.447 -7.495 0.762 1.00 0.00 H new ATOM 0 HG3 ARG A 39 6.906 -6.585 1.100 1.00 0.00 H new ATOM 0 HD2 ARG A 39 6.138 -7.650 3.162 1.00 0.00 H new ATOM 0 HD3 ARG A 39 5.973 -5.913 3.326 1.00 0.00 H new ATOM 0 HE ARG A 39 3.701 -6.182 3.598 1.00 0.00 H new ATOM 0 HH11 ARG A 39 4.974 -9.120 1.986 1.00 0.00 H new ATOM 0 HH12 ARG A 39 3.400 -9.923 2.027 1.00 0.00 H new ATOM 0 HH21 ARG A 39 1.758 -7.208 3.567 1.00 0.00 H new ATOM 0 HH22 ARG A 39 1.585 -8.842 2.919 1.00 0.00 H new ATOM 573 N TRP A 40 3.289 -3.969 -1.871 1.00 0.00 N ATOM 574 CA TRP A 40 2.688 -2.791 -2.490 1.00 0.00 C ATOM 575 C TRP A 40 1.691 -2.123 -1.530 1.00 0.00 C ATOM 576 O TRP A 40 1.191 -2.729 -0.587 1.00 0.00 O ATOM 577 CB TRP A 40 2.003 -3.119 -3.838 1.00 0.00 C ATOM 578 CG TRP A 40 0.728 -3.947 -3.740 1.00 0.00 C ATOM 579 CD1 TRP A 40 0.652 -5.344 -3.652 1.00 0.00 C ATOM 580 CD2 TRP A 40 -0.644 -3.473 -3.832 1.00 0.00 C ATOM 581 NE1 TRP A 40 -0.645 -5.723 -3.716 1.00 0.00 N ATOM 582 CE2 TRP A 40 -1.467 -4.620 -3.818 1.00 0.00 C ATOM 583 CE3 TRP A 40 -1.223 -2.233 -3.916 1.00 0.00 C ATOM 584 CZ2 TRP A 40 -2.826 -4.501 -3.898 1.00 0.00 C ATOM 585 CZ3 TRP A 40 -2.619 -2.100 -3.996 1.00 0.00 C ATOM 586 CH2 TRP A 40 -3.417 -3.246 -3.986 1.00 0.00 C ATOM 0 H TRP A 40 2.655 -4.763 -1.778 1.00 0.00 H new ATOM 0 HA TRP A 40 3.499 -2.094 -2.702 1.00 0.00 H new ATOM 0 HB2 TRP A 40 1.770 -2.183 -4.345 1.00 0.00 H new ATOM 0 HB3 TRP A 40 2.715 -3.653 -4.467 1.00 0.00 H new ATOM 0 HD1 TRP A 40 1.495 -6.011 -3.549 1.00 0.00 H new ATOM 0 HE1 TRP A 40 -0.970 -6.690 -3.692 1.00 0.00 H new ATOM 0 HE3 TRP A 40 -0.600 -1.351 -3.921 1.00 0.00 H new ATOM 0 HZ2 TRP A 40 -3.444 -5.387 -3.893 1.00 0.00 H new ATOM 0 HZ3 TRP A 40 -3.071 -1.121 -4.065 1.00 0.00 H new ATOM 0 HH2 TRP A 40 -4.492 -3.157 -4.047 1.00 0.00 H new ATOM 597 N CYS A 41 1.441 -0.833 -1.835 1.00 0.00 N ATOM 598 CA CYS A 41 0.487 -0.033 -1.100 1.00 0.00 C ATOM 599 C CYS A 41 -0.334 0.754 -2.131 1.00 0.00 C ATOM 600 O CYS A 41 0.153 1.065 -3.214 1.00 0.00 O ATOM 601 CB CYS A 41 1.261 0.907 -0.173 1.00 0.00 C ATOM 602 SG CYS A 41 2.341 2.020 -1.120 1.00 0.00 S ATOM 0 H CYS A 41 1.901 -0.335 -2.597 1.00 0.00 H new ATOM 0 HA CYS A 41 -0.182 -0.641 -0.491 1.00 0.00 H new ATOM 0 HB2 CYS A 41 0.561 1.494 0.421 1.00 0.00 H new ATOM 0 HB3 CYS A 41 1.860 0.322 0.525 1.00 0.00 H new ATOM 607 N GLY A 42 -1.579 1.082 -1.746 1.00 0.00 N ATOM 608 CA GLY A 42 -2.381 1.966 -2.578 1.00 0.00 C ATOM 609 C GLY A 42 -2.027 3.393 -2.150 1.00 0.00 C ATOM 610 O GLY A 42 -1.402 3.595 -1.113 1.00 0.00 O ATOM 0 H GLY A 42 -2.032 0.756 -0.892 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -2.162 1.811 -3.634 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -3.445 1.771 -2.441 1.00 0.00 H new ATOM 614 N THR A 43 -2.448 4.363 -2.981 1.00 0.00 N ATOM 615 CA THR A 43 -2.157 5.759 -2.664 1.00 0.00 C ATOM 616 C THR A 43 -3.425 6.616 -2.565 1.00 0.00 C ATOM 617 O THR A 43 -3.361 7.838 -2.525 1.00 0.00 O ATOM 618 CB THR A 43 -1.161 6.301 -3.677 1.00 0.00 C ATOM 619 OG1 THR A 43 -1.587 5.863 -4.958 1.00 0.00 O ATOM 620 CG2 THR A 43 0.238 5.765 -3.349 1.00 0.00 C ATOM 0 H THR A 43 -2.971 4.210 -3.843 1.00 0.00 H new ATOM 0 HA THR A 43 -1.708 5.808 -1.672 1.00 0.00 H new ATOM 0 HB THR A 43 -1.115 7.390 -3.653 1.00 0.00 H new ATOM 0 HG1 THR A 43 -0.967 6.196 -5.640 1.00 0.00 H new ATOM 0 HG21 THR A 43 0.955 6.152 -4.073 1.00 0.00 H new ATOM 0 HG22 THR A 43 0.525 6.086 -2.348 1.00 0.00 H new ATOM 0 HG23 THR A 43 0.230 4.676 -3.392 1.00 0.00 H new ATOM 628 N THR A 44 -4.571 5.919 -2.526 1.00 0.00 N ATOM 629 CA THR A 44 -5.854 6.591 -2.443 1.00 0.00 C ATOM 630 C THR A 44 -6.716 5.779 -1.475 1.00 0.00 C ATOM 631 O THR A 44 -6.343 4.687 -1.060 1.00 0.00 O ATOM 632 CB THR A 44 -6.480 6.639 -3.850 1.00 0.00 C ATOM 633 OG1 THR A 44 -6.628 5.304 -4.309 1.00 0.00 O ATOM 634 CG2 THR A 44 -5.606 7.434 -4.834 1.00 0.00 C ATOM 0 H THR A 44 -4.624 4.901 -2.551 1.00 0.00 H new ATOM 0 HA THR A 44 -5.763 7.616 -2.084 1.00 0.00 H new ATOM 0 HB THR A 44 -7.445 7.143 -3.794 1.00 0.00 H new ATOM 0 HG1 THR A 44 -7.449 5.229 -4.838 1.00 0.00 H new ATOM 0 HG21 THR A 44 -6.081 7.445 -5.815 1.00 0.00 H new ATOM 0 HG22 THR A 44 -5.491 8.457 -4.475 1.00 0.00 H new ATOM 0 HG23 THR A 44 -4.625 6.964 -4.911 1.00 0.00 H new ATOM 642 N GLU A 45 -7.894 6.364 -1.164 1.00 0.00 N ATOM 643 CA GLU A 45 -8.855 5.690 -0.303 1.00 0.00 C ATOM 644 C GLU A 45 -9.253 4.346 -0.934 1.00 0.00 C ATOM 645 O GLU A 45 -9.264 3.319 -0.271 1.00 0.00 O ATOM 646 CB GLU A 45 -10.056 6.629 -0.083 1.00 0.00 C ATOM 647 CG GLU A 45 -11.170 6.014 0.780 1.00 0.00 C ATOM 648 CD GLU A 45 -12.121 5.073 0.012 1.00 0.00 C ATOM 649 OE1 GLU A 45 -12.603 5.464 -1.048 1.00 0.00 O ATOM 650 OE2 GLU A 45 -12.373 3.962 0.479 1.00 0.00 O ATOM 0 H GLU A 45 -8.186 7.283 -1.495 1.00 0.00 H new ATOM 0 HA GLU A 45 -8.425 5.465 0.673 1.00 0.00 H new ATOM 0 HB2 GLU A 45 -9.707 7.547 0.390 1.00 0.00 H new ATOM 0 HB3 GLU A 45 -10.471 6.908 -1.052 1.00 0.00 H new ATOM 0 HG2 GLU A 45 -10.714 5.460 1.601 1.00 0.00 H new ATOM 0 HG3 GLU A 45 -11.755 6.819 1.225 1.00 0.00 H new ATOM 657 N ASP A 46 -9.539 4.424 -2.252 1.00 0.00 N ATOM 658 CA ASP A 46 -9.902 3.221 -3.009 1.00 0.00 C ATOM 659 C ASP A 46 -8.885 2.979 -4.140 1.00 0.00 C ATOM 660 O ASP A 46 -8.724 3.782 -5.050 1.00 0.00 O ATOM 661 CB ASP A 46 -11.341 3.252 -3.587 1.00 0.00 C ATOM 662 CG ASP A 46 -11.668 1.964 -4.374 1.00 0.00 C ATOM 663 OD1 ASP A 46 -11.124 0.908 -4.060 1.00 0.00 O ATOM 664 OD2 ASP A 46 -12.438 2.034 -5.328 1.00 0.00 O ATOM 0 H ASP A 46 -9.525 5.287 -2.796 1.00 0.00 H new ATOM 0 HA ASP A 46 -9.878 2.397 -2.296 1.00 0.00 H new ATOM 0 HB2 ASP A 46 -12.057 3.374 -2.774 1.00 0.00 H new ATOM 0 HB3 ASP A 46 -11.452 4.117 -4.242 1.00 0.00 H new ATOM 669 N TYR A 47 -8.231 1.807 -4.039 1.00 0.00 N ATOM 670 CA TYR A 47 -7.284 1.403 -5.076 1.00 0.00 C ATOM 671 C TYR A 47 -8.048 0.930 -6.318 1.00 0.00 C ATOM 672 O TYR A 47 -7.610 1.139 -7.442 1.00 0.00 O ATOM 673 CB TYR A 47 -6.403 0.239 -4.569 1.00 0.00 C ATOM 674 CG TYR A 47 -5.589 -0.375 -5.676 1.00 0.00 C ATOM 675 CD1 TYR A 47 -4.609 0.351 -6.335 1.00 0.00 C ATOM 676 CD2 TYR A 47 -5.825 -1.684 -6.074 1.00 0.00 C ATOM 677 CE1 TYR A 47 -3.879 -0.229 -7.356 1.00 0.00 C ATOM 678 CE2 TYR A 47 -5.076 -2.274 -7.075 1.00 0.00 C ATOM 679 CZ TYR A 47 -4.100 -1.543 -7.726 1.00 0.00 C ATOM 680 OH TYR A 47 -3.353 -2.115 -8.733 1.00 0.00 O ATOM 0 H TYR A 47 -8.340 1.145 -3.271 1.00 0.00 H new ATOM 0 HA TYR A 47 -6.656 2.259 -5.324 1.00 0.00 H new ATOM 0 HB2 TYR A 47 -5.736 0.603 -3.787 1.00 0.00 H new ATOM 0 HB3 TYR A 47 -7.036 -0.525 -4.118 1.00 0.00 H new ATOM 0 HD1 TYR A 47 -4.415 1.374 -6.050 1.00 0.00 H new ATOM 0 HD2 TYR A 47 -6.608 -2.252 -5.593 1.00 0.00 H new ATOM 0 HE1 TYR A 47 -3.127 0.351 -7.871 1.00 0.00 H new ATOM 0 HE2 TYR A 47 -5.253 -3.304 -7.348 1.00 0.00 H new ATOM 0 HH TYR A 47 -3.637 -3.044 -8.864 1.00 0.00 H new ATOM 690 N ASP A 48 -9.178 0.242 -6.072 1.00 0.00 N ATOM 691 CA ASP A 48 -9.879 -0.332 -7.215 1.00 0.00 C ATOM 692 C ASP A 48 -10.336 0.712 -8.233 1.00 0.00 C ATOM 693 O ASP A 48 -10.257 0.466 -9.431 1.00 0.00 O ATOM 694 CB ASP A 48 -11.052 -1.264 -6.851 1.00 0.00 C ATOM 695 CG ASP A 48 -10.492 -2.637 -6.470 1.00 0.00 C ATOM 696 OD1 ASP A 48 -9.961 -3.302 -7.365 1.00 0.00 O ATOM 697 OD2 ASP A 48 -10.579 -3.025 -5.310 1.00 0.00 O ATOM 0 H ASP A 48 -9.596 0.081 -5.156 1.00 0.00 H new ATOM 0 HA ASP A 48 -9.115 -0.955 -7.681 1.00 0.00 H new ATOM 0 HB2 ASP A 48 -11.623 -0.846 -6.022 1.00 0.00 H new ATOM 0 HB3 ASP A 48 -11.736 -1.356 -7.694 1.00 0.00 H new ATOM 702 N ARG A 49 -10.809 1.849 -7.725 1.00 0.00 N ATOM 703 CA ARG A 49 -11.210 2.923 -8.622 1.00 0.00 C ATOM 704 C ARG A 49 -10.012 3.467 -9.450 1.00 0.00 C ATOM 705 O ARG A 49 -10.133 3.718 -10.642 1.00 0.00 O ATOM 706 CB ARG A 49 -11.884 4.005 -7.756 1.00 0.00 C ATOM 707 CG ARG A 49 -12.177 5.332 -8.472 1.00 0.00 C ATOM 708 CD ARG A 49 -11.085 6.395 -8.206 1.00 0.00 C ATOM 709 NE ARG A 49 -11.693 7.611 -7.677 1.00 0.00 N ATOM 710 CZ ARG A 49 -10.988 8.593 -7.067 1.00 0.00 C ATOM 711 NH1 ARG A 49 -9.674 8.499 -6.896 1.00 0.00 N ATOM 712 NH2 ARG A 49 -11.630 9.674 -6.629 1.00 0.00 N ATOM 0 H ARG A 49 -10.921 2.045 -6.730 1.00 0.00 H new ATOM 0 HA ARG A 49 -11.915 2.559 -9.370 1.00 0.00 H new ATOM 0 HB2 ARG A 49 -12.821 3.605 -7.369 1.00 0.00 H new ATOM 0 HB3 ARG A 49 -11.246 4.208 -6.896 1.00 0.00 H new ATOM 0 HG2 ARG A 49 -12.255 5.154 -9.545 1.00 0.00 H new ATOM 0 HG3 ARG A 49 -13.142 5.715 -8.142 1.00 0.00 H new ATOM 0 HD2 ARG A 49 -10.352 6.007 -7.498 1.00 0.00 H new ATOM 0 HD3 ARG A 49 -10.550 6.618 -9.129 1.00 0.00 H new ATOM 0 HE ARG A 49 -12.702 7.728 -7.772 1.00 0.00 H new ATOM 0 HH11 ARG A 49 -9.174 7.674 -7.227 1.00 0.00 H new ATOM 0 HH12 ARG A 49 -9.165 9.252 -6.433 1.00 0.00 H new ATOM 0 HH21 ARG A 49 -12.639 9.754 -6.755 1.00 0.00 H new ATOM 0 HH22 ARG A 49 -11.113 10.422 -6.167 1.00 0.00 H new ATOM 726 N ASP A 50 -8.885 3.676 -8.745 1.00 0.00 N ATOM 727 CA ASP A 50 -7.717 4.326 -9.354 1.00 0.00 C ATOM 728 C ASP A 50 -6.779 3.447 -10.229 1.00 0.00 C ATOM 729 O ASP A 50 -6.341 3.889 -11.283 1.00 0.00 O ATOM 730 CB ASP A 50 -6.904 5.012 -8.236 1.00 0.00 C ATOM 731 CG ASP A 50 -7.685 6.206 -7.674 1.00 0.00 C ATOM 732 OD1 ASP A 50 -7.923 7.158 -8.411 1.00 0.00 O ATOM 733 OD2 ASP A 50 -8.072 6.205 -6.510 1.00 0.00 O ATOM 0 H ASP A 50 -8.762 3.408 -7.769 1.00 0.00 H new ATOM 0 HA ASP A 50 -8.135 5.030 -10.074 1.00 0.00 H new ATOM 0 HB2 ASP A 50 -6.692 4.299 -7.440 1.00 0.00 H new ATOM 0 HB3 ASP A 50 -5.944 5.347 -8.627 1.00 0.00 H new ATOM 738 N LYS A 51 -6.401 2.248 -9.735 1.00 0.00 N ATOM 739 CA LYS A 51 -5.395 1.415 -10.408 1.00 0.00 C ATOM 740 C LYS A 51 -4.049 2.150 -10.641 1.00 0.00 C ATOM 741 O LYS A 51 -3.391 2.039 -11.669 1.00 0.00 O ATOM 742 CB LYS A 51 -5.906 0.682 -11.671 1.00 0.00 C ATOM 743 CG LYS A 51 -6.615 -0.675 -11.364 1.00 0.00 C ATOM 744 CD LYS A 51 -7.925 -0.620 -10.573 1.00 0.00 C ATOM 745 CE LYS A 51 -8.393 -2.032 -10.171 1.00 0.00 C ATOM 746 NZ LYS A 51 -9.806 -2.103 -9.803 1.00 0.00 N ATOM 0 H LYS A 51 -6.777 1.842 -8.878 1.00 0.00 H new ATOM 0 HA LYS A 51 -5.188 0.618 -9.693 1.00 0.00 H new ATOM 0 HB2 LYS A 51 -6.600 1.333 -12.202 1.00 0.00 H new ATOM 0 HB3 LYS A 51 -5.065 0.499 -12.340 1.00 0.00 H new ATOM 0 HG2 LYS A 51 -6.814 -1.173 -12.313 1.00 0.00 H new ATOM 0 HG3 LYS A 51 -5.915 -1.304 -10.814 1.00 0.00 H new ATOM 0 HD2 LYS A 51 -7.788 -0.011 -9.679 1.00 0.00 H new ATOM 0 HD3 LYS A 51 -8.695 -0.136 -11.173 1.00 0.00 H new ATOM 0 HE2 LYS A 51 -8.208 -2.715 -11.000 1.00 0.00 H new ATOM 0 HE3 LYS A 51 -7.791 -2.379 -9.331 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 -9.900 -2.563 -8.875 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 -10.201 -1.142 -9.755 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 -10.323 -2.655 -10.517 1.00 0.00 H new ATOM 760 N LYS A 52 -3.655 2.826 -9.554 1.00 0.00 N ATOM 761 CA LYS A 52 -2.330 3.404 -9.422 1.00 0.00 C ATOM 762 C LYS A 52 -1.890 2.881 -8.058 1.00 0.00 C ATOM 763 O LYS A 52 -2.696 2.812 -7.137 1.00 0.00 O ATOM 764 CB LYS A 52 -2.336 4.949 -9.484 1.00 0.00 C ATOM 765 CG LYS A 52 -2.808 5.600 -10.817 1.00 0.00 C ATOM 766 CD LYS A 52 -1.993 5.284 -12.090 1.00 0.00 C ATOM 767 CE LYS A 52 -0.489 5.584 -11.954 1.00 0.00 C ATOM 768 NZ LYS A 52 -0.092 6.971 -12.187 1.00 0.00 N ATOM 0 H LYS A 52 -4.255 2.983 -8.744 1.00 0.00 H new ATOM 0 HA LYS A 52 -1.660 3.128 -10.236 1.00 0.00 H new ATOM 0 HB2 LYS A 52 -2.975 5.318 -8.682 1.00 0.00 H new ATOM 0 HB3 LYS A 52 -1.326 5.301 -9.274 1.00 0.00 H new ATOM 0 HG2 LYS A 52 -3.840 5.296 -10.994 1.00 0.00 H new ATOM 0 HG3 LYS A 52 -2.813 6.681 -10.680 1.00 0.00 H new ATOM 0 HD2 LYS A 52 -2.123 4.231 -12.342 1.00 0.00 H new ATOM 0 HD3 LYS A 52 -2.396 5.863 -12.921 1.00 0.00 H new ATOM 0 HE2 LYS A 52 -0.170 5.299 -10.951 1.00 0.00 H new ATOM 0 HE3 LYS A 52 0.053 4.948 -12.654 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 0.946 7.034 -12.222 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 -0.489 7.299 -13.091 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 -0.450 7.569 -11.415 1.00 0.00 H new ATOM 782 N TYR A 53 -0.624 2.446 -7.994 1.00 0.00 N ATOM 783 CA TYR A 53 -0.129 1.830 -6.778 1.00 0.00 C ATOM 784 C TYR A 53 1.314 2.238 -6.570 1.00 0.00 C ATOM 785 O TYR A 53 1.951 2.911 -7.373 1.00 0.00 O ATOM 786 CB TYR A 53 -0.264 0.293 -6.828 1.00 0.00 C ATOM 787 CG TYR A 53 0.745 -0.362 -7.735 1.00 0.00 C ATOM 788 CD1 TYR A 53 0.594 -0.317 -9.113 1.00 0.00 C ATOM 789 CD2 TYR A 53 1.850 -1.011 -7.205 1.00 0.00 C ATOM 790 CE1 TYR A 53 1.531 -0.905 -9.952 1.00 0.00 C ATOM 791 CE2 TYR A 53 2.787 -1.605 -8.034 1.00 0.00 C ATOM 792 CZ TYR A 53 2.638 -1.553 -9.409 1.00 0.00 C ATOM 793 OH TYR A 53 3.603 -2.153 -10.195 1.00 0.00 O ATOM 0 H TYR A 53 0.053 2.511 -8.754 1.00 0.00 H new ATOM 0 HA TYR A 53 -0.730 2.176 -5.937 1.00 0.00 H new ATOM 0 HB2 TYR A 53 -0.152 -0.108 -5.821 1.00 0.00 H new ATOM 0 HB3 TYR A 53 -1.268 0.034 -7.164 1.00 0.00 H new ATOM 0 HD1 TYR A 53 -0.264 0.182 -9.539 1.00 0.00 H new ATOM 0 HD2 TYR A 53 1.981 -1.054 -6.134 1.00 0.00 H new ATOM 0 HE1 TYR A 53 1.402 -0.860 -11.023 1.00 0.00 H new ATOM 0 HE2 TYR A 53 3.639 -2.112 -7.605 1.00 0.00 H new ATOM 0 HH TYR A 53 4.292 -2.549 -9.622 1.00 0.00 H new ATOM 803 N GLY A 54 1.740 1.806 -5.385 1.00 0.00 N ATOM 804 CA GLY A 54 3.049 2.137 -4.864 1.00 0.00 C ATOM 805 C GLY A 54 3.711 0.902 -4.253 1.00 0.00 C ATOM 806 O GLY A 54 3.097 -0.154 -4.159 1.00 0.00 O ATOM 0 H GLY A 54 1.183 1.218 -4.766 1.00 0.00 H new ATOM 0 HA2 GLY A 54 3.675 2.534 -5.663 1.00 0.00 H new ATOM 0 HA3 GLY A 54 2.960 2.919 -4.110 1.00 0.00 H new ATOM 810 N PHE A 55 4.995 1.081 -3.868 1.00 0.00 N ATOM 811 CA PHE A 55 5.783 0.027 -3.256 1.00 0.00 C ATOM 812 C PHE A 55 5.958 0.536 -1.833 1.00 0.00 C ATOM 813 O PHE A 55 5.982 1.736 -1.600 1.00 0.00 O ATOM 814 CB PHE A 55 7.148 -0.217 -3.931 1.00 0.00 C ATOM 815 CG PHE A 55 7.050 -0.875 -5.287 1.00 0.00 C ATOM 816 CD1 PHE A 55 6.265 -0.338 -6.300 1.00 0.00 C ATOM 817 CD2 PHE A 55 7.770 -2.033 -5.561 1.00 0.00 C ATOM 818 CE1 PHE A 55 6.204 -0.922 -7.553 1.00 0.00 C ATOM 819 CE2 PHE A 55 7.702 -2.630 -6.813 1.00 0.00 C ATOM 820 CZ PHE A 55 6.919 -2.077 -7.814 1.00 0.00 C ATOM 0 H PHE A 55 5.497 1.962 -3.979 1.00 0.00 H new ATOM 0 HA PHE A 55 5.292 -0.943 -3.338 1.00 0.00 H new ATOM 0 HB2 PHE A 55 7.666 0.736 -4.037 1.00 0.00 H new ATOM 0 HB3 PHE A 55 7.759 -0.841 -3.278 1.00 0.00 H new ATOM 0 HD1 PHE A 55 5.690 0.555 -6.105 1.00 0.00 H new ATOM 0 HD2 PHE A 55 8.388 -2.472 -4.792 1.00 0.00 H new ATOM 0 HE1 PHE A 55 5.598 -0.476 -8.328 1.00 0.00 H new ATOM 0 HE2 PHE A 55 8.263 -3.532 -7.008 1.00 0.00 H new ATOM 0 HZ PHE A 55 6.868 -2.543 -8.787 1.00 0.00 H new