USER MOD reduce.3.24.130724 H: found=0, std=0, add=308, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 300 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 CYS SG : rot 130:sc= -0.585 USER MOD Set 1.2: A 25 CYS SG : rot 136:sc= 0.00664 USER MOD Set 1.3: A 39 HIS : no HE2:sc= -4.95! C(o=-4.8!,f=-2.4!) USER MOD Set 1.4: A 47 HIS : no HE2:sc= 0.766 K(o=-4.8,f=-9.1!) USER MOD Set 2.1: A 11 CYS SG : rot -9:sc= 0.447 USER MOD Set 2.2: A 14 CYS SG : rot 180:sc= -0.512 USER MOD Set 2.3: A 31 CYS SG : rot -87:sc= 1.54 USER MOD Set 2.4: A 34 CYS SG : rot 86:sc= -1.81 USER MOD Single : A 12 CYS SG : rot -37:sc= 0.109 USER MOD Single : A 15 ASN : amide:sc= -1.46 X(o=-1.5,f=-1.3) USER MOD Single : A 19 THR OG1 : rot 180:sc= -0.0445 USER MOD Single : A 30 TYR OH : rot 122:sc= 0.026 USER MOD Single : A 41 ASN : amide:sc= -5.43! K(o=-5.4!,f=-1.7) USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 48 GLN : amide:sc= -0.598 X(o=-0.6,f=-0.61) USER MOD Single : A 49 THR OG1 : rot 180:sc= 0.0423 USER MOD Single : A 50 SER OG : rot 33:sc= 0.0521 USER MOD Single : A 52 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 85 N PRO A 9 -7.387 -8.974 7.886 1.00 0.00 N ATOM 86 CA PRO A 9 -7.994 -8.240 6.772 1.00 0.00 C ATOM 87 C PRO A 9 -8.368 -6.812 7.154 1.00 0.00 C ATOM 88 O PRO A 9 -8.510 -5.946 6.291 1.00 0.00 O ATOM 89 CB PRO A 9 -9.250 -9.055 6.452 1.00 0.00 C ATOM 90 CG PRO A 9 -9.584 -9.751 7.726 1.00 0.00 C ATOM 91 CD PRO A 9 -8.270 -10.035 8.400 1.00 0.00 C ATOM 0 HA PRO A 9 -7.310 -8.139 5.930 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -10.067 -8.411 6.126 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -9.066 -9.768 5.648 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -10.219 -9.128 8.356 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -10.132 -10.674 7.535 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -8.358 -9.994 9.486 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -7.895 -11.027 8.148 1.00 0.00 H new ATOM 99 N TRP A 10 -8.526 -6.574 8.451 1.00 0.00 N ATOM 100 CA TRP A 10 -8.884 -5.250 8.947 1.00 0.00 C ATOM 101 C TRP A 10 -7.693 -4.584 9.628 1.00 0.00 C ATOM 102 O TRP A 10 -6.613 -5.167 9.721 1.00 0.00 O ATOM 103 CB TRP A 10 -10.057 -5.348 9.923 1.00 0.00 C ATOM 104 CG TRP A 10 -10.115 -6.656 10.653 1.00 0.00 C ATOM 105 CD1 TRP A 10 -9.080 -7.294 11.274 1.00 0.00 C ATOM 106 CD2 TRP A 10 -11.267 -7.485 10.835 1.00 0.00 C ATOM 107 NE1 TRP A 10 -9.519 -8.471 11.831 1.00 0.00 N ATOM 108 CE2 TRP A 10 -10.858 -8.611 11.576 1.00 0.00 C ATOM 109 CE3 TRP A 10 -12.606 -7.386 10.445 1.00 0.00 C ATOM 110 CZ2 TRP A 10 -11.740 -9.627 11.934 1.00 0.00 C ATOM 111 CZ3 TRP A 10 -13.479 -8.396 10.800 1.00 0.00 C ATOM 112 CH2 TRP A 10 -13.044 -9.505 11.539 1.00 0.00 C ATOM 0 H TRP A 10 -8.412 -7.280 9.178 1.00 0.00 H new ATOM 0 HA TRP A 10 -9.181 -4.638 8.095 1.00 0.00 H new ATOM 0 HB2 TRP A 10 -9.985 -4.538 10.649 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -10.989 -5.204 9.376 1.00 0.00 H new ATOM 0 HD1 TRP A 10 -8.065 -6.927 11.321 1.00 0.00 H new ATOM 0 HE1 TRP A 10 -8.942 -9.133 12.350 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -12.952 -6.535 9.876 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 -11.406 -10.482 12.504 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 -14.515 -8.330 10.503 1.00 0.00 H new ATOM 0 HH2 TRP A 10 -13.752 -10.278 11.801 1.00 0.00 H new ATOM 123 N CYS A 11 -7.898 -3.360 10.103 1.00 0.00 N ATOM 124 CA CYS A 11 -6.841 -2.615 10.777 1.00 0.00 C ATOM 125 C CYS A 11 -6.174 -3.467 11.852 1.00 0.00 C ATOM 126 O CYS A 11 -6.849 -4.099 12.665 1.00 0.00 O ATOM 127 CB CYS A 11 -7.407 -1.338 11.401 1.00 0.00 C ATOM 128 SG CYS A 11 -6.146 -0.244 12.130 1.00 0.00 S ATOM 0 H CYS A 11 -8.786 -2.863 10.034 1.00 0.00 H new ATOM 0 HA CYS A 11 -6.090 -2.347 10.034 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -7.955 -0.785 10.638 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -8.126 -1.612 12.174 1.00 0.00 H new ATOM 0 HG CYS A 11 -4.999 -0.856 12.149 1.00 0.00 H new ATOM 133 N CYS A 12 -4.846 -3.480 11.849 1.00 0.00 N ATOM 134 CA CYS A 12 -4.086 -4.255 12.824 1.00 0.00 C ATOM 135 C CYS A 12 -4.203 -3.642 14.216 1.00 0.00 C ATOM 136 O CYS A 12 -3.618 -4.143 15.176 1.00 0.00 O ATOM 137 CB CYS A 12 -2.616 -4.334 12.410 1.00 0.00 C ATOM 138 SG CYS A 12 -1.622 -5.452 13.426 1.00 0.00 S ATOM 0 H CYS A 12 -4.273 -2.963 11.182 1.00 0.00 H new ATOM 0 HA CYS A 12 -4.502 -5.262 12.854 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -2.559 -4.658 11.371 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -2.182 -3.335 12.457 1.00 0.00 H new ATOM 0 HG CYS A 12 -2.017 -5.382 14.662 1.00 0.00 H new ATOM 144 N ILE A 13 -4.960 -2.555 14.316 1.00 0.00 N ATOM 145 CA ILE A 13 -5.152 -1.873 15.590 1.00 0.00 C ATOM 146 C ILE A 13 -6.548 -2.131 16.146 1.00 0.00 C ATOM 147 O ILE A 13 -6.706 -2.779 17.182 1.00 0.00 O ATOM 148 CB ILE A 13 -4.938 -0.354 15.454 1.00 0.00 C ATOM 149 CG1 ILE A 13 -3.536 -0.060 14.916 1.00 0.00 C ATOM 150 CG2 ILE A 13 -5.152 0.333 16.795 1.00 0.00 C ATOM 151 CD1 ILE A 13 -2.465 -0.071 15.984 1.00 0.00 C ATOM 0 H ILE A 13 -5.450 -2.128 13.530 1.00 0.00 H new ATOM 0 HA ILE A 13 -4.409 -2.275 16.278 1.00 0.00 H new ATOM 0 HB ILE A 13 -5.668 0.039 14.746 1.00 0.00 H new ATOM 0 HG12 ILE A 13 -3.286 -0.798 14.154 1.00 0.00 H new ATOM 0 HG13 ILE A 13 -3.540 0.914 14.427 1.00 0.00 H new ATOM 0 HG21 ILE A 13 -4.997 1.406 16.683 1.00 0.00 H new ATOM 0 HG22 ILE A 13 -6.169 0.147 17.141 1.00 0.00 H new ATOM 0 HG23 ILE A 13 -4.443 -0.062 17.523 1.00 0.00 H new ATOM 0 HD11 ILE A 13 -1.497 0.145 15.531 1.00 0.00 H new ATOM 0 HD12 ILE A 13 -2.692 0.686 16.734 1.00 0.00 H new ATOM 0 HD13 ILE A 13 -2.433 -1.052 16.457 1.00 0.00 H new ATOM 163 N CYS A 14 -7.559 -1.622 15.451 1.00 0.00 N ATOM 164 CA CYS A 14 -8.944 -1.797 15.873 1.00 0.00 C ATOM 165 C CYS A 14 -9.560 -3.030 15.219 1.00 0.00 C ATOM 166 O CYS A 14 -10.440 -3.673 15.788 1.00 0.00 O ATOM 167 CB CYS A 14 -9.766 -0.555 15.524 1.00 0.00 C ATOM 168 SG CYS A 14 -9.522 0.044 13.821 1.00 0.00 S ATOM 0 H CYS A 14 -7.445 -1.084 14.592 1.00 0.00 H new ATOM 0 HA CYS A 14 -8.954 -1.938 16.954 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -10.823 -0.779 15.671 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -9.510 0.244 16.219 1.00 0.00 H new ATOM 0 HG CYS A 14 -10.260 1.095 13.621 1.00 0.00 H new ATOM 173 N ASN A 15 -9.090 -3.353 14.018 1.00 0.00 N ATOM 174 CA ASN A 15 -9.594 -4.508 13.285 1.00 0.00 C ATOM 175 C ASN A 15 -11.015 -4.260 12.789 1.00 0.00 C ATOM 176 O ASN A 15 -11.825 -5.182 12.709 1.00 0.00 O ATOM 177 CB ASN A 15 -9.563 -5.755 14.172 1.00 0.00 C ATOM 178 CG ASN A 15 -8.355 -5.782 15.088 1.00 0.00 C ATOM 179 OD1 ASN A 15 -8.484 -5.680 16.308 1.00 0.00 O ATOM 180 ND2 ASN A 15 -7.171 -5.921 14.502 1.00 0.00 N ATOM 0 H ASN A 15 -8.361 -2.831 13.532 1.00 0.00 H new ATOM 0 HA ASN A 15 -8.949 -4.668 12.421 1.00 0.00 H new ATOM 0 HB2 ASN A 15 -10.472 -5.793 14.772 1.00 0.00 H new ATOM 0 HB3 ASN A 15 -9.559 -6.645 13.543 1.00 0.00 H new ATOM 0 HD21 ASN A 15 -6.322 -5.947 15.067 1.00 0.00 H new ATOM 0 HD22 ASN A 15 -7.111 -6.002 13.487 1.00 0.00 H new ATOM 187 N GLU A 16 -11.309 -3.006 12.456 1.00 0.00 N ATOM 188 CA GLU A 16 -12.632 -2.637 11.967 1.00 0.00 C ATOM 189 C GLU A 16 -12.671 -2.647 10.442 1.00 0.00 C ATOM 190 O GLU A 16 -13.471 -3.361 9.836 1.00 0.00 O ATOM 191 CB GLU A 16 -13.025 -1.253 12.489 1.00 0.00 C ATOM 192 CG GLU A 16 -13.327 -1.227 13.978 1.00 0.00 C ATOM 193 CD GLU A 16 -14.058 0.031 14.404 1.00 0.00 C ATOM 194 OE1 GLU A 16 -13.425 1.108 14.419 1.00 0.00 O ATOM 195 OE2 GLU A 16 -15.262 -0.060 14.721 1.00 0.00 O ATOM 0 H GLU A 16 -10.649 -2.230 12.516 1.00 0.00 H new ATOM 0 HA GLU A 16 -13.346 -3.373 12.336 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -12.217 -0.552 12.278 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -13.901 -0.903 11.943 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -13.929 -2.098 14.238 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -12.394 -1.307 14.535 1.00 0.00 H new ATOM 202 N ASP A 17 -11.804 -1.850 9.829 1.00 0.00 N ATOM 203 CA ASP A 17 -11.738 -1.766 8.374 1.00 0.00 C ATOM 204 C ASP A 17 -10.430 -1.122 7.926 1.00 0.00 C ATOM 205 O ASP A 17 -10.254 0.091 8.036 1.00 0.00 O ATOM 206 CB ASP A 17 -12.925 -0.969 7.833 1.00 0.00 C ATOM 207 CG ASP A 17 -14.135 -1.843 7.564 1.00 0.00 C ATOM 208 OD1 ASP A 17 -13.947 -3.001 7.136 1.00 0.00 O ATOM 209 OD2 ASP A 17 -15.269 -1.369 7.782 1.00 0.00 O ATOM 0 H ASP A 17 -11.137 -1.252 10.316 1.00 0.00 H new ATOM 0 HA ASP A 17 -11.779 -2.779 7.974 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -13.194 -0.192 8.549 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -12.632 -0.466 6.912 1.00 0.00 H new ATOM 214 N ALA A 18 -9.515 -1.942 7.420 1.00 0.00 N ATOM 215 CA ALA A 18 -8.223 -1.452 6.954 1.00 0.00 C ATOM 216 C ALA A 18 -8.344 -0.812 5.575 1.00 0.00 C ATOM 217 O ALA A 18 -8.881 -1.413 4.644 1.00 0.00 O ATOM 218 CB ALA A 18 -7.208 -2.585 6.925 1.00 0.00 C ATOM 0 H ALA A 18 -9.644 -2.949 7.322 1.00 0.00 H new ATOM 0 HA ALA A 18 -7.879 -0.688 7.651 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -6.248 -2.205 6.575 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -7.092 -2.995 7.928 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -7.556 -3.368 6.251 1.00 0.00 H new ATOM 224 N THR A 19 -7.842 0.413 5.450 1.00 0.00 N ATOM 225 CA THR A 19 -7.895 1.135 4.186 1.00 0.00 C ATOM 226 C THR A 19 -6.495 1.464 3.681 1.00 0.00 C ATOM 227 O THR A 19 -6.332 2.058 2.614 1.00 0.00 O ATOM 228 CB THR A 19 -8.701 2.442 4.319 1.00 0.00 C ATOM 229 OG1 THR A 19 -7.999 3.367 5.156 1.00 0.00 O ATOM 230 CG2 THR A 19 -10.081 2.170 4.899 1.00 0.00 C ATOM 0 H THR A 19 -7.394 0.925 6.210 1.00 0.00 H new ATOM 0 HA THR A 19 -8.392 0.481 3.469 1.00 0.00 H new ATOM 0 HB THR A 19 -8.821 2.872 3.325 1.00 0.00 H new ATOM 0 HG1 THR A 19 -8.517 4.195 5.234 1.00 0.00 H new ATOM 0 HG21 THR A 19 -10.631 3.107 4.984 1.00 0.00 H new ATOM 0 HG22 THR A 19 -10.623 1.489 4.244 1.00 0.00 H new ATOM 0 HG23 THR A 19 -9.978 1.719 5.886 1.00 0.00 H new ATOM 238 N LEU A 20 -5.487 1.076 4.453 1.00 0.00 N ATOM 239 CA LEU A 20 -4.098 1.329 4.083 1.00 0.00 C ATOM 240 C LEU A 20 -3.214 0.138 4.439 1.00 0.00 C ATOM 241 O LEU A 20 -3.510 -0.610 5.371 1.00 0.00 O ATOM 242 CB LEU A 20 -3.585 2.588 4.784 1.00 0.00 C ATOM 243 CG LEU A 20 -4.499 3.812 4.721 1.00 0.00 C ATOM 244 CD1 LEU A 20 -4.268 4.713 5.924 1.00 0.00 C ATOM 245 CD2 LEU A 20 -4.274 4.579 3.426 1.00 0.00 C ATOM 0 H LEU A 20 -5.604 0.585 5.339 1.00 0.00 H new ATOM 0 HA LEU A 20 -4.056 1.479 3.004 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -3.405 2.348 5.832 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -2.623 2.856 4.348 1.00 0.00 H new ATOM 0 HG LEU A 20 -5.534 3.471 4.742 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -4.927 5.579 5.862 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -4.480 4.160 6.839 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -3.230 5.047 5.935 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -4.933 5.447 3.398 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -3.236 4.909 3.374 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -4.491 3.931 2.577 1.00 0.00 H new ATOM 257 N ARG A 21 -2.128 -0.030 3.692 1.00 0.00 N ATOM 258 CA ARG A 21 -1.200 -1.129 3.930 1.00 0.00 C ATOM 259 C ARG A 21 0.233 -0.617 4.039 1.00 0.00 C ATOM 260 O ARG A 21 0.849 -0.244 3.040 1.00 0.00 O ATOM 261 CB ARG A 21 -1.299 -2.161 2.805 1.00 0.00 C ATOM 262 CG ARG A 21 -0.411 -3.377 3.013 1.00 0.00 C ATOM 263 CD ARG A 21 -0.893 -4.565 2.196 1.00 0.00 C ATOM 264 NE ARG A 21 -0.241 -5.807 2.599 1.00 0.00 N ATOM 265 CZ ARG A 21 -0.771 -7.011 2.412 1.00 0.00 C ATOM 266 NH1 ARG A 21 -1.956 -7.133 1.830 1.00 0.00 N ATOM 267 NH2 ARG A 21 -0.116 -8.095 2.807 1.00 0.00 N ATOM 0 H ARG A 21 -1.869 0.581 2.917 1.00 0.00 H new ATOM 0 HA ARG A 21 -1.472 -1.602 4.874 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -2.334 -2.489 2.715 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -1.032 -1.684 1.862 1.00 0.00 H new ATOM 0 HG2 ARG A 21 0.614 -3.133 2.733 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -0.397 -3.642 4.070 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -1.972 -4.669 2.309 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -0.700 -4.381 1.139 1.00 0.00 H new ATOM 0 HE ARG A 21 0.672 -5.747 3.049 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -2.462 -6.302 1.525 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -2.361 -8.058 1.687 1.00 0.00 H new ATOM 0 HH21 ARG A 21 0.796 -8.005 3.255 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -0.524 -9.018 2.663 1.00 0.00 H new ATOM 281 N CYS A 22 0.759 -0.600 5.259 1.00 0.00 N ATOM 282 CA CYS A 22 2.119 -0.133 5.501 1.00 0.00 C ATOM 283 C CYS A 22 3.139 -1.175 5.053 1.00 0.00 C ATOM 284 O CYS A 22 3.079 -2.334 5.462 1.00 0.00 O ATOM 285 CB CYS A 22 2.315 0.184 6.985 1.00 0.00 C ATOM 286 SG CYS A 22 3.904 0.988 7.369 1.00 0.00 S ATOM 0 H CYS A 22 0.263 -0.905 6.097 1.00 0.00 H new ATOM 0 HA CYS A 22 2.274 0.775 4.919 1.00 0.00 H new ATOM 0 HB2 CYS A 22 1.503 0.830 7.318 1.00 0.00 H new ATOM 0 HB3 CYS A 22 2.241 -0.741 7.556 1.00 0.00 H new ATOM 0 HG CYS A 22 3.691 2.046 8.094 1.00 0.00 H new ATOM 291 N ALA A 23 4.076 -0.753 4.210 1.00 0.00 N ATOM 292 CA ALA A 23 5.112 -1.649 3.708 1.00 0.00 C ATOM 293 C ALA A 23 6.214 -1.847 4.743 1.00 0.00 C ATOM 294 O ALA A 23 6.736 -2.949 4.905 1.00 0.00 O ATOM 295 CB ALA A 23 5.693 -1.108 2.411 1.00 0.00 C ATOM 0 H ALA A 23 4.139 0.203 3.860 1.00 0.00 H new ATOM 0 HA ALA A 23 4.656 -2.619 3.512 1.00 0.00 H new ATOM 0 HB1 ALA A 23 6.465 -1.786 2.047 1.00 0.00 H new ATOM 0 HB2 ALA A 23 4.903 -1.025 1.665 1.00 0.00 H new ATOM 0 HB3 ALA A 23 6.129 -0.125 2.590 1.00 0.00 H new ATOM 301 N GLY A 24 6.566 -0.771 5.440 1.00 0.00 N ATOM 302 CA GLY A 24 7.606 -0.848 6.449 1.00 0.00 C ATOM 303 C GLY A 24 7.202 -1.705 7.633 1.00 0.00 C ATOM 304 O GLY A 24 8.054 -2.178 8.385 1.00 0.00 O ATOM 0 H GLY A 24 6.149 0.153 5.324 1.00 0.00 H new ATOM 0 HA2 GLY A 24 8.513 -1.256 6.002 1.00 0.00 H new ATOM 0 HA3 GLY A 24 7.846 0.157 6.797 1.00 0.00 H new ATOM 308 N CYS A 25 5.899 -1.904 7.801 1.00 0.00 N ATOM 309 CA CYS A 25 5.383 -2.707 8.902 1.00 0.00 C ATOM 310 C CYS A 25 4.974 -4.095 8.418 1.00 0.00 C ATOM 311 O CYS A 25 4.061 -4.711 8.968 1.00 0.00 O ATOM 312 CB CYS A 25 4.188 -2.009 9.554 1.00 0.00 C ATOM 313 SG CYS A 25 4.642 -0.785 10.824 1.00 0.00 S ATOM 0 H CYS A 25 5.181 -1.519 7.187 1.00 0.00 H new ATOM 0 HA CYS A 25 6.177 -2.819 9.641 1.00 0.00 H new ATOM 0 HB2 CYS A 25 3.604 -1.513 8.779 1.00 0.00 H new ATOM 0 HB3 CYS A 25 3.543 -2.763 10.006 1.00 0.00 H new ATOM 0 HG CYS A 25 3.923 0.287 10.670 1.00 0.00 H new ATOM 318 N ASP A 26 5.657 -4.581 7.387 1.00 0.00 N ATOM 319 CA ASP A 26 5.366 -5.896 6.829 1.00 0.00 C ATOM 320 C ASP A 26 3.959 -5.938 6.240 1.00 0.00 C ATOM 321 O ASP A 26 3.192 -6.863 6.503 1.00 0.00 O ATOM 322 CB ASP A 26 5.514 -6.974 7.905 1.00 0.00 C ATOM 323 CG ASP A 26 6.927 -7.062 8.445 1.00 0.00 C ATOM 324 OD1 ASP A 26 7.874 -6.773 7.683 1.00 0.00 O ATOM 325 OD2 ASP A 26 7.088 -7.420 9.631 1.00 0.00 O ATOM 0 H ASP A 26 6.416 -4.084 6.921 1.00 0.00 H new ATOM 0 HA ASP A 26 6.081 -6.090 6.029 1.00 0.00 H new ATOM 0 HB2 ASP A 26 4.827 -6.762 8.725 1.00 0.00 H new ATOM 0 HB3 ASP A 26 5.226 -7.940 7.490 1.00 0.00 H new ATOM 330 N GLY A 27 3.628 -4.928 5.441 1.00 0.00 N ATOM 331 CA GLY A 27 2.314 -4.868 4.828 1.00 0.00 C ATOM 332 C GLY A 27 1.196 -4.855 5.852 1.00 0.00 C ATOM 333 O GLY A 27 0.150 -5.471 5.647 1.00 0.00 O ATOM 0 H GLY A 27 4.246 -4.151 5.208 1.00 0.00 H new ATOM 0 HA2 GLY A 27 2.246 -3.973 4.209 1.00 0.00 H new ATOM 0 HA3 GLY A 27 2.186 -5.724 4.166 1.00 0.00 H new ATOM 337 N ASP A 28 1.418 -4.153 6.958 1.00 0.00 N ATOM 338 CA ASP A 28 0.421 -4.063 8.019 1.00 0.00 C ATOM 339 C ASP A 28 -0.763 -3.206 7.581 1.00 0.00 C ATOM 340 O ASP A 28 -0.603 -2.033 7.243 1.00 0.00 O ATOM 341 CB ASP A 28 1.046 -3.480 9.287 1.00 0.00 C ATOM 342 CG ASP A 28 0.063 -3.414 10.439 1.00 0.00 C ATOM 343 OD1 ASP A 28 -1.103 -3.036 10.203 1.00 0.00 O ATOM 344 OD2 ASP A 28 0.460 -3.739 11.578 1.00 0.00 O ATOM 0 H ASP A 28 2.279 -3.638 7.143 1.00 0.00 H new ATOM 0 HA ASP A 28 0.060 -5.069 8.231 1.00 0.00 H new ATOM 0 HB2 ASP A 28 1.903 -4.087 9.579 1.00 0.00 H new ATOM 0 HB3 ASP A 28 1.422 -2.479 9.076 1.00 0.00 H new ATOM 349 N LEU A 29 -1.951 -3.801 7.587 1.00 0.00 N ATOM 350 CA LEU A 29 -3.163 -3.093 7.190 1.00 0.00 C ATOM 351 C LEU A 29 -3.643 -2.166 8.303 1.00 0.00 C ATOM 352 O LEU A 29 -4.021 -2.621 9.383 1.00 0.00 O ATOM 353 CB LEU A 29 -4.265 -4.090 6.830 1.00 0.00 C ATOM 354 CG LEU A 29 -3.872 -5.204 5.859 1.00 0.00 C ATOM 355 CD1 LEU A 29 -5.024 -6.178 5.669 1.00 0.00 C ATOM 356 CD2 LEU A 29 -3.440 -4.619 4.522 1.00 0.00 C ATOM 0 H LEU A 29 -2.101 -4.772 7.862 1.00 0.00 H new ATOM 0 HA LEU A 29 -2.929 -2.487 6.314 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -4.627 -4.549 7.750 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -5.100 -3.538 6.399 1.00 0.00 H new ATOM 0 HG LEU A 29 -3.029 -5.749 6.284 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -4.726 -6.964 4.975 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -5.287 -6.623 6.629 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -5.887 -5.647 5.267 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -3.164 -5.426 3.844 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -4.263 -4.049 4.091 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -2.583 -3.962 4.672 1.00 0.00 H new ATOM 368 N TYR A 30 -3.627 -0.866 8.031 1.00 0.00 N ATOM 369 CA TYR A 30 -4.060 0.124 9.010 1.00 0.00 C ATOM 370 C TYR A 30 -5.278 0.891 8.505 1.00 0.00 C ATOM 371 O TYR A 30 -5.673 0.762 7.346 1.00 0.00 O ATOM 372 CB TYR A 30 -2.922 1.098 9.319 1.00 0.00 C ATOM 373 CG TYR A 30 -1.912 0.556 10.305 1.00 0.00 C ATOM 374 CD1 TYR A 30 -2.126 0.656 11.674 1.00 0.00 C ATOM 375 CD2 TYR A 30 -0.743 -0.054 9.867 1.00 0.00 C ATOM 376 CE1 TYR A 30 -1.206 0.162 12.579 1.00 0.00 C ATOM 377 CE2 TYR A 30 0.182 -0.551 10.765 1.00 0.00 C ATOM 378 CZ TYR A 30 -0.054 -0.440 12.119 1.00 0.00 C ATOM 379 OH TYR A 30 0.866 -0.933 13.016 1.00 0.00 O ATOM 0 H TYR A 30 -3.319 -0.473 7.141 1.00 0.00 H new ATOM 0 HA TYR A 30 -4.337 -0.402 9.924 1.00 0.00 H new ATOM 0 HB2 TYR A 30 -2.411 1.352 8.391 1.00 0.00 H new ATOM 0 HB3 TYR A 30 -3.343 2.022 9.714 1.00 0.00 H new ATOM 0 HD1 TYR A 30 -3.027 1.128 12.037 1.00 0.00 H new ATOM 0 HD2 TYR A 30 -0.554 -0.141 8.807 1.00 0.00 H new ATOM 0 HE1 TYR A 30 -1.388 0.247 13.640 1.00 0.00 H new ATOM 0 HE2 TYR A 30 1.085 -1.024 10.408 1.00 0.00 H new ATOM 0 HH TYR A 30 1.005 -1.889 12.850 1.00 0.00 H new ATOM 389 N CYS A 31 -5.871 1.692 9.385 1.00 0.00 N ATOM 390 CA CYS A 31 -7.044 2.482 9.032 1.00 0.00 C ATOM 391 C CYS A 31 -6.666 3.941 8.794 1.00 0.00 C ATOM 392 O CYS A 31 -5.487 4.291 8.766 1.00 0.00 O ATOM 393 CB CYS A 31 -8.098 2.390 10.137 1.00 0.00 C ATOM 394 SG CYS A 31 -7.480 2.832 11.793 1.00 0.00 S ATOM 0 H CYS A 31 -5.558 1.811 10.348 1.00 0.00 H new ATOM 0 HA CYS A 31 -7.459 2.078 8.109 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -8.931 3.046 9.885 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -8.490 1.373 10.167 1.00 0.00 H new ATOM 0 HG CYS A 31 -6.962 1.782 12.358 1.00 0.00 H new ATOM 399 N ALA A 32 -7.677 4.788 8.624 1.00 0.00 N ATOM 400 CA ALA A 32 -7.451 6.209 8.391 1.00 0.00 C ATOM 401 C ALA A 32 -7.305 6.964 9.708 1.00 0.00 C ATOM 402 O ALA A 32 -7.036 8.166 9.718 1.00 0.00 O ATOM 403 CB ALA A 32 -8.588 6.795 7.567 1.00 0.00 C ATOM 0 H ALA A 32 -8.659 4.514 8.643 1.00 0.00 H new ATOM 0 HA ALA A 32 -6.520 6.318 7.835 1.00 0.00 H new ATOM 0 HB1 ALA A 32 -8.407 7.857 7.400 1.00 0.00 H new ATOM 0 HB2 ALA A 32 -8.644 6.281 6.607 1.00 0.00 H new ATOM 0 HB3 ALA A 32 -9.529 6.667 8.102 1.00 0.00 H new ATOM 409 N ARG A 33 -7.485 6.253 10.816 1.00 0.00 N ATOM 410 CA ARG A 33 -7.374 6.858 12.138 1.00 0.00 C ATOM 411 C ARG A 33 -6.092 6.412 12.834 1.00 0.00 C ATOM 412 O ARG A 33 -5.110 7.154 12.884 1.00 0.00 O ATOM 413 CB ARG A 33 -8.587 6.488 12.994 1.00 0.00 C ATOM 414 CG ARG A 33 -8.548 7.080 14.393 1.00 0.00 C ATOM 415 CD ARG A 33 -7.935 6.111 15.392 1.00 0.00 C ATOM 416 NE ARG A 33 -8.286 6.448 16.769 1.00 0.00 N ATOM 417 CZ ARG A 33 -8.367 5.554 17.747 1.00 0.00 C ATOM 418 NH1 ARG A 33 -8.124 4.274 17.501 1.00 0.00 N ATOM 419 NH2 ARG A 33 -8.693 5.938 18.975 1.00 0.00 N ATOM 0 H ARG A 33 -7.708 5.258 10.825 1.00 0.00 H new ATOM 0 HA ARG A 33 -7.342 7.940 12.014 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -9.493 6.826 12.491 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -8.650 5.402 13.070 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -7.972 8.005 14.382 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -9.559 7.338 14.708 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -8.273 5.099 15.169 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -6.850 6.116 15.283 1.00 0.00 H new ATOM 0 HE ARG A 33 -8.480 7.424 16.992 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -7.874 3.974 16.559 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -8.187 3.589 18.254 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -8.882 6.922 19.169 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -8.755 5.250 19.725 1.00 0.00 H new ATOM 433 N CYS A 34 -6.107 5.197 13.371 1.00 0.00 N ATOM 434 CA CYS A 34 -4.947 4.652 14.066 1.00 0.00 C ATOM 435 C CYS A 34 -3.656 5.020 13.339 1.00 0.00 C ATOM 436 O CYS A 34 -2.637 5.305 13.968 1.00 0.00 O ATOM 437 CB CYS A 34 -5.064 3.131 14.182 1.00 0.00 C ATOM 438 SG CYS A 34 -6.607 2.563 14.968 1.00 0.00 S ATOM 0 H CYS A 34 -6.911 4.570 13.338 1.00 0.00 H new ATOM 0 HA CYS A 34 -4.917 5.085 15.066 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -4.994 2.695 13.186 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -4.217 2.755 14.755 1.00 0.00 H new ATOM 0 HG CYS A 34 -7.542 2.468 14.070 1.00 0.00 H new ATOM 443 N PHE A 35 -3.708 5.011 12.011 1.00 0.00 N ATOM 444 CA PHE A 35 -2.544 5.342 11.198 1.00 0.00 C ATOM 445 C PHE A 35 -2.150 6.804 11.383 1.00 0.00 C ATOM 446 O PHE A 35 -1.017 7.111 11.754 1.00 0.00 O ATOM 447 CB PHE A 35 -2.830 5.062 9.722 1.00 0.00 C ATOM 448 CG PHE A 35 -1.634 5.252 8.833 1.00 0.00 C ATOM 449 CD1 PHE A 35 -0.554 4.387 8.907 1.00 0.00 C ATOM 450 CD2 PHE A 35 -1.590 6.296 7.923 1.00 0.00 C ATOM 451 CE1 PHE A 35 0.547 4.561 8.091 1.00 0.00 C ATOM 452 CE2 PHE A 35 -0.491 6.474 7.103 1.00 0.00 C ATOM 453 CZ PHE A 35 0.578 5.605 7.187 1.00 0.00 C ATOM 0 H PHE A 35 -4.544 4.778 11.475 1.00 0.00 H new ATOM 0 HA PHE A 35 -1.714 4.716 11.525 1.00 0.00 H new ATOM 0 HB2 PHE A 35 -3.191 4.039 9.618 1.00 0.00 H new ATOM 0 HB3 PHE A 35 -3.632 5.719 9.384 1.00 0.00 H new ATOM 0 HD1 PHE A 35 -0.573 3.568 9.610 1.00 0.00 H new ATOM 0 HD2 PHE A 35 -2.424 6.979 7.853 1.00 0.00 H new ATOM 0 HE1 PHE A 35 1.383 3.881 8.160 1.00 0.00 H new ATOM 0 HE2 PHE A 35 -0.469 7.292 6.398 1.00 0.00 H new ATOM 0 HZ PHE A 35 1.437 5.741 6.547 1.00 0.00 H new ATOM 463 N ARG A 36 -3.094 7.703 11.121 1.00 0.00 N ATOM 464 CA ARG A 36 -2.845 9.133 11.256 1.00 0.00 C ATOM 465 C ARG A 36 -2.594 9.506 12.715 1.00 0.00 C ATOM 466 O ARG A 36 -2.237 10.642 13.022 1.00 0.00 O ATOM 467 CB ARG A 36 -4.031 9.932 10.712 1.00 0.00 C ATOM 468 CG ARG A 36 -4.336 9.649 9.250 1.00 0.00 C ATOM 469 CD ARG A 36 -4.979 10.849 8.573 1.00 0.00 C ATOM 470 NE ARG A 36 -3.984 11.754 8.003 1.00 0.00 N ATOM 471 CZ ARG A 36 -3.141 11.406 7.037 1.00 0.00 C ATOM 472 NH1 ARG A 36 -3.173 10.179 6.536 1.00 0.00 N ATOM 473 NH2 ARG A 36 -2.264 12.285 6.571 1.00 0.00 N ATOM 0 H ARG A 36 -4.037 7.466 10.814 1.00 0.00 H new ATOM 0 HA ARG A 36 -1.954 9.377 10.678 1.00 0.00 H new ATOM 0 HB2 ARG A 36 -4.915 9.707 11.309 1.00 0.00 H new ATOM 0 HB3 ARG A 36 -3.828 10.996 10.833 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -3.415 9.386 8.729 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -5.001 8.788 9.176 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -5.649 10.505 7.785 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -5.589 11.390 9.297 1.00 0.00 H new ATOM 0 HE ARG A 36 -3.934 12.706 8.367 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -3.846 9.500 6.892 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -2.525 9.914 5.794 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -2.236 13.230 6.954 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -1.617 12.016 5.829 1.00 0.00 H new ATOM 487 N GLU A 37 -2.785 8.540 13.608 1.00 0.00 N ATOM 488 CA GLU A 37 -2.580 8.768 15.034 1.00 0.00 C ATOM 489 C GLU A 37 -1.133 8.485 15.428 1.00 0.00 C ATOM 490 O GLU A 37 -0.540 9.215 16.221 1.00 0.00 O ATOM 491 CB GLU A 37 -3.525 7.888 15.855 1.00 0.00 C ATOM 492 CG GLU A 37 -4.953 8.406 15.900 1.00 0.00 C ATOM 493 CD GLU A 37 -5.073 9.723 16.642 1.00 0.00 C ATOM 494 OE1 GLU A 37 -4.595 9.802 17.792 1.00 0.00 O ATOM 495 OE2 GLU A 37 -5.644 10.675 16.070 1.00 0.00 O ATOM 0 H GLU A 37 -3.081 7.593 13.370 1.00 0.00 H new ATOM 0 HA GLU A 37 -2.797 9.816 15.243 1.00 0.00 H new ATOM 0 HB2 GLU A 37 -3.526 6.881 15.437 1.00 0.00 H new ATOM 0 HB3 GLU A 37 -3.143 7.810 16.873 1.00 0.00 H new ATOM 0 HG2 GLU A 37 -5.322 8.532 14.882 1.00 0.00 H new ATOM 0 HG3 GLU A 37 -5.590 7.663 16.380 1.00 0.00 H new ATOM 502 N GLY A 38 -0.571 7.418 14.868 1.00 0.00 N ATOM 503 CA GLY A 38 0.801 7.055 15.172 1.00 0.00 C ATOM 504 C GLY A 38 1.717 7.193 13.973 1.00 0.00 C ATOM 505 O GLY A 38 2.866 7.613 14.105 1.00 0.00 O ATOM 0 H GLY A 38 -1.042 6.798 14.209 1.00 0.00 H new ATOM 0 HA2 GLY A 38 1.169 7.686 15.981 1.00 0.00 H new ATOM 0 HA3 GLY A 38 0.830 6.026 15.531 1.00 0.00 H new ATOM 509 N HIS A 39 1.208 6.835 12.798 1.00 0.00 N ATOM 510 CA HIS A 39 1.990 6.920 11.569 1.00 0.00 C ATOM 511 C HIS A 39 1.944 8.332 10.992 1.00 0.00 C ATOM 512 O HIS A 39 1.771 8.516 9.787 1.00 0.00 O ATOM 513 CB HIS A 39 1.468 5.919 10.538 1.00 0.00 C ATOM 514 CG HIS A 39 1.897 4.508 10.803 1.00 0.00 C ATOM 515 ND1 HIS A 39 1.181 3.642 11.602 1.00 0.00 N ATOM 516 CD2 HIS A 39 2.973 3.814 10.367 1.00 0.00 C ATOM 517 CE1 HIS A 39 1.801 2.476 11.648 1.00 0.00 C ATOM 518 NE2 HIS A 39 2.891 2.554 10.907 1.00 0.00 N ATOM 0 H HIS A 39 0.259 6.484 12.671 1.00 0.00 H new ATOM 0 HA HIS A 39 3.025 6.678 11.809 1.00 0.00 H new ATOM 0 HB2 HIS A 39 0.379 5.962 10.521 1.00 0.00 H new ATOM 0 HB3 HIS A 39 1.814 6.216 9.548 1.00 0.00 H new ATOM 0 HD1 HIS A 39 0.309 3.866 12.082 1.00 0.00 H new ATOM 0 HD2 HIS A 39 3.752 4.182 9.715 1.00 0.00 H new ATOM 0 HE1 HIS A 39 1.472 1.607 12.198 1.00 0.00 H new ATOM 526 N ASP A 40 2.101 9.325 11.860 1.00 0.00 N ATOM 527 CA ASP A 40 2.079 10.721 11.438 1.00 0.00 C ATOM 528 C ASP A 40 3.224 11.500 12.075 1.00 0.00 C ATOM 529 O ASP A 40 3.405 12.687 11.807 1.00 0.00 O ATOM 530 CB ASP A 40 0.741 11.365 11.804 1.00 0.00 C ATOM 531 CG ASP A 40 0.773 12.876 11.680 1.00 0.00 C ATOM 532 OD1 ASP A 40 1.267 13.538 12.616 1.00 0.00 O ATOM 533 OD2 ASP A 40 0.304 13.396 10.646 1.00 0.00 O ATOM 0 H ASP A 40 2.245 9.189 12.861 1.00 0.00 H new ATOM 0 HA ASP A 40 2.203 10.750 10.355 1.00 0.00 H new ATOM 0 HB2 ASP A 40 -0.040 10.967 11.156 1.00 0.00 H new ATOM 0 HB3 ASP A 40 0.477 11.093 12.826 1.00 0.00 H new ATOM 538 N ASN A 41 3.995 10.824 12.922 1.00 0.00 N ATOM 539 CA ASN A 41 5.122 11.454 13.599 1.00 0.00 C ATOM 540 C ASN A 41 6.377 10.594 13.482 1.00 0.00 C ATOM 541 O ASN A 41 7.496 11.106 13.485 1.00 0.00 O ATOM 542 CB ASN A 41 4.789 11.693 15.073 1.00 0.00 C ATOM 543 CG ASN A 41 3.531 10.965 15.507 1.00 0.00 C ATOM 544 OD1 ASN A 41 2.635 11.557 16.109 1.00 0.00 O ATOM 545 ND2 ASN A 41 3.460 9.675 15.203 1.00 0.00 N ATOM 0 H ASN A 41 3.859 9.840 13.155 1.00 0.00 H new ATOM 0 HA ASN A 41 5.314 12.412 13.117 1.00 0.00 H new ATOM 0 HB2 ASN A 41 5.626 11.365 15.690 1.00 0.00 H new ATOM 0 HB3 ASN A 41 4.665 12.762 15.246 1.00 0.00 H new ATOM 0 HD21 ASN A 41 2.638 9.133 15.470 1.00 0.00 H new ATOM 0 HD22 ASN A 41 4.227 9.226 14.703 1.00 0.00 H new ATOM 552 N PHE A 42 6.181 9.283 13.379 1.00 0.00 N ATOM 553 CA PHE A 42 7.296 8.351 13.261 1.00 0.00 C ATOM 554 C PHE A 42 8.046 8.562 11.949 1.00 0.00 C ATOM 555 O PHE A 42 7.738 9.479 11.187 1.00 0.00 O ATOM 556 CB PHE A 42 6.794 6.908 13.349 1.00 0.00 C ATOM 557 CG PHE A 42 7.819 5.948 13.880 1.00 0.00 C ATOM 558 CD1 PHE A 42 8.420 6.165 15.109 1.00 0.00 C ATOM 559 CD2 PHE A 42 8.181 4.827 13.150 1.00 0.00 C ATOM 560 CE1 PHE A 42 9.364 5.283 15.600 1.00 0.00 C ATOM 561 CE2 PHE A 42 9.124 3.941 13.636 1.00 0.00 C ATOM 562 CZ PHE A 42 9.716 4.169 14.863 1.00 0.00 C ATOM 0 H PHE A 42 5.261 8.843 13.375 1.00 0.00 H new ATOM 0 HA PHE A 42 7.983 8.540 14.086 1.00 0.00 H new ATOM 0 HB2 PHE A 42 5.913 6.877 13.990 1.00 0.00 H new ATOM 0 HB3 PHE A 42 6.480 6.580 12.358 1.00 0.00 H new ATOM 0 HD1 PHE A 42 8.148 7.034 15.690 1.00 0.00 H new ATOM 0 HD2 PHE A 42 7.721 4.644 12.190 1.00 0.00 H new ATOM 0 HE1 PHE A 42 9.826 5.465 16.559 1.00 0.00 H new ATOM 0 HE2 PHE A 42 9.398 3.071 13.057 1.00 0.00 H new ATOM 0 HZ PHE A 42 10.453 3.478 15.245 1.00 0.00 H new ATOM 572 N ASP A 43 9.030 7.708 11.693 1.00 0.00 N ATOM 573 CA ASP A 43 9.824 7.799 10.473 1.00 0.00 C ATOM 574 C ASP A 43 9.033 7.293 9.271 1.00 0.00 C ATOM 575 O ASP A 43 9.558 6.557 8.434 1.00 0.00 O ATOM 576 CB ASP A 43 11.119 6.999 10.621 1.00 0.00 C ATOM 577 CG ASP A 43 12.084 7.636 11.601 1.00 0.00 C ATOM 578 OD1 ASP A 43 11.623 8.392 12.481 1.00 0.00 O ATOM 579 OD2 ASP A 43 13.300 7.377 11.488 1.00 0.00 O ATOM 0 H ASP A 43 9.297 6.944 12.314 1.00 0.00 H new ATOM 0 HA ASP A 43 10.071 8.848 10.307 1.00 0.00 H new ATOM 0 HB2 ASP A 43 10.882 5.988 10.954 1.00 0.00 H new ATOM 0 HB3 ASP A 43 11.601 6.910 9.647 1.00 0.00 H new ATOM 584 N LEU A 44 7.768 7.690 9.192 1.00 0.00 N ATOM 585 CA LEU A 44 6.903 7.276 8.092 1.00 0.00 C ATOM 586 C LEU A 44 7.496 7.688 6.748 1.00 0.00 C ATOM 587 O LEU A 44 7.047 7.237 5.695 1.00 0.00 O ATOM 588 CB LEU A 44 5.509 7.885 8.256 1.00 0.00 C ATOM 589 CG LEU A 44 4.779 7.550 9.557 1.00 0.00 C ATOM 590 CD1 LEU A 44 5.127 6.143 10.017 1.00 0.00 C ATOM 591 CD2 LEU A 44 5.121 8.567 10.637 1.00 0.00 C ATOM 0 H LEU A 44 7.318 8.298 9.876 1.00 0.00 H new ATOM 0 HA LEU A 44 6.823 6.189 8.115 1.00 0.00 H new ATOM 0 HB2 LEU A 44 5.597 8.969 8.181 1.00 0.00 H new ATOM 0 HB3 LEU A 44 4.890 7.557 7.421 1.00 0.00 H new ATOM 0 HG LEU A 44 3.706 7.594 9.371 1.00 0.00 H new ATOM 0 HD11 LEU A 44 4.598 5.922 10.944 1.00 0.00 H new ATOM 0 HD12 LEU A 44 4.831 5.426 9.251 1.00 0.00 H new ATOM 0 HD13 LEU A 44 6.201 6.071 10.186 1.00 0.00 H new ATOM 0 HD21 LEU A 44 4.593 8.313 11.556 1.00 0.00 H new ATOM 0 HD22 LEU A 44 6.195 8.555 10.821 1.00 0.00 H new ATOM 0 HD23 LEU A 44 4.820 9.562 10.308 1.00 0.00 H new ATOM 603 N LYS A 45 8.509 8.547 6.793 1.00 0.00 N ATOM 604 CA LYS A 45 9.166 9.018 5.580 1.00 0.00 C ATOM 605 C LYS A 45 9.555 7.848 4.682 1.00 0.00 C ATOM 606 O LYS A 45 9.820 8.028 3.494 1.00 0.00 O ATOM 607 CB LYS A 45 10.410 9.837 5.935 1.00 0.00 C ATOM 608 CG LYS A 45 11.424 9.073 6.768 1.00 0.00 C ATOM 609 CD LYS A 45 12.646 9.921 7.075 1.00 0.00 C ATOM 610 CE LYS A 45 13.897 9.067 7.218 1.00 0.00 C ATOM 611 NZ LYS A 45 15.061 9.863 7.696 1.00 0.00 N ATOM 0 H LYS A 45 8.893 8.931 7.657 1.00 0.00 H new ATOM 0 HA LYS A 45 8.463 9.651 5.038 1.00 0.00 H new ATOM 0 HB2 LYS A 45 10.888 10.173 5.015 1.00 0.00 H new ATOM 0 HB3 LYS A 45 10.104 10.730 6.480 1.00 0.00 H new ATOM 0 HG2 LYS A 45 10.961 8.750 7.700 1.00 0.00 H new ATOM 0 HG3 LYS A 45 11.729 8.173 6.235 1.00 0.00 H new ATOM 0 HD2 LYS A 45 12.792 10.652 6.279 1.00 0.00 H new ATOM 0 HD3 LYS A 45 12.480 10.481 7.995 1.00 0.00 H new ATOM 0 HE2 LYS A 45 13.703 8.253 7.916 1.00 0.00 H new ATOM 0 HE3 LYS A 45 14.138 8.612 6.257 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 15.893 9.245 7.780 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 15.263 10.625 7.017 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 14.841 10.276 8.625 1.00 0.00 H new ATOM 625 N GLU A 46 9.584 6.650 5.258 1.00 0.00 N ATOM 626 CA GLU A 46 9.939 5.451 4.507 1.00 0.00 C ATOM 627 C GLU A 46 8.765 4.479 4.448 1.00 0.00 C ATOM 628 O GLU A 46 8.598 3.749 3.470 1.00 0.00 O ATOM 629 CB GLU A 46 11.151 4.766 5.142 1.00 0.00 C ATOM 630 CG GLU A 46 12.435 5.571 5.026 1.00 0.00 C ATOM 631 CD GLU A 46 13.676 4.722 5.228 1.00 0.00 C ATOM 632 OE1 GLU A 46 14.171 4.151 4.233 1.00 0.00 O ATOM 633 OE2 GLU A 46 14.151 4.629 6.378 1.00 0.00 O ATOM 0 H GLU A 46 9.366 6.484 6.241 1.00 0.00 H new ATOM 0 HA GLU A 46 10.191 5.751 3.490 1.00 0.00 H new ATOM 0 HB2 GLU A 46 10.942 4.580 6.196 1.00 0.00 H new ATOM 0 HB3 GLU A 46 11.297 3.794 4.670 1.00 0.00 H new ATOM 0 HG2 GLU A 46 12.477 6.041 4.044 1.00 0.00 H new ATOM 0 HG3 GLU A 46 12.424 6.374 5.764 1.00 0.00 H new ATOM 640 N HIS A 47 7.954 4.475 5.501 1.00 0.00 N ATOM 641 CA HIS A 47 6.794 3.592 5.570 1.00 0.00 C ATOM 642 C HIS A 47 5.833 3.867 4.417 1.00 0.00 C ATOM 643 O HIS A 47 4.792 4.496 4.602 1.00 0.00 O ATOM 644 CB HIS A 47 6.071 3.769 6.905 1.00 0.00 C ATOM 645 CG HIS A 47 6.848 3.259 8.079 1.00 0.00 C ATOM 646 ND1 HIS A 47 6.369 2.288 8.934 1.00 0.00 N ATOM 647 CD2 HIS A 47 8.078 3.589 8.538 1.00 0.00 C ATOM 648 CE1 HIS A 47 7.271 2.044 9.869 1.00 0.00 C ATOM 649 NE2 HIS A 47 8.317 2.821 9.651 1.00 0.00 N ATOM 0 H HIS A 47 8.078 5.073 6.318 1.00 0.00 H new ATOM 0 HA HIS A 47 7.146 2.563 5.489 1.00 0.00 H new ATOM 0 HB2 HIS A 47 5.855 4.827 7.054 1.00 0.00 H new ATOM 0 HB3 HIS A 47 5.113 3.251 6.861 1.00 0.00 H new ATOM 0 HD1 HIS A 47 5.461 1.830 8.857 1.00 0.00 H new ATOM 0 HD2 HIS A 47 8.747 4.320 8.109 1.00 0.00 H new ATOM 0 HE1 HIS A 47 7.170 1.331 10.674 1.00 0.00 H new ATOM 657 N GLN A 48 6.192 3.393 3.228 1.00 0.00 N ATOM 658 CA GLN A 48 5.362 3.589 2.046 1.00 0.00 C ATOM 659 C GLN A 48 4.105 2.729 2.114 1.00 0.00 C ATOM 660 O GLN A 48 4.143 1.530 1.832 1.00 0.00 O ATOM 661 CB GLN A 48 6.154 3.257 0.780 1.00 0.00 C ATOM 662 CG GLN A 48 7.122 4.352 0.363 1.00 0.00 C ATOM 663 CD GLN A 48 6.560 5.743 0.584 1.00 0.00 C ATOM 664 OE1 GLN A 48 5.771 6.241 -0.219 1.00 0.00 O ATOM 665 NE2 GLN A 48 6.965 6.379 1.677 1.00 0.00 N ATOM 0 H GLN A 48 7.052 2.871 3.058 1.00 0.00 H new ATOM 0 HA GLN A 48 5.062 4.636 2.014 1.00 0.00 H new ATOM 0 HB2 GLN A 48 6.711 2.334 0.941 1.00 0.00 H new ATOM 0 HB3 GLN A 48 5.456 3.070 -0.036 1.00 0.00 H new ATOM 0 HG2 GLN A 48 8.049 4.245 0.926 1.00 0.00 H new ATOM 0 HG3 GLN A 48 7.372 4.229 -0.691 1.00 0.00 H new ATOM 0 HE21 GLN A 48 7.620 5.929 2.316 1.00 0.00 H new ATOM 0 HE22 GLN A 48 6.621 7.318 1.878 1.00 0.00 H new ATOM 674 N THR A 49 2.990 3.347 2.491 1.00 0.00 N ATOM 675 CA THR A 49 1.721 2.637 2.598 1.00 0.00 C ATOM 676 C THR A 49 1.084 2.441 1.227 1.00 0.00 C ATOM 677 O THR A 49 1.626 2.877 0.212 1.00 0.00 O ATOM 678 CB THR A 49 0.732 3.389 3.509 1.00 0.00 C ATOM 679 OG1 THR A 49 0.867 4.801 3.318 1.00 0.00 O ATOM 680 CG2 THR A 49 0.974 3.044 4.971 1.00 0.00 C ATOM 0 H THR A 49 2.940 4.338 2.727 1.00 0.00 H new ATOM 0 HA THR A 49 1.939 1.663 3.037 1.00 0.00 H new ATOM 0 HB THR A 49 -0.279 3.082 3.242 1.00 0.00 H new ATOM 0 HG1 THR A 49 0.234 5.272 3.899 1.00 0.00 H new ATOM 0 HG21 THR A 49 0.264 3.587 5.595 1.00 0.00 H new ATOM 0 HG22 THR A 49 0.842 1.972 5.119 1.00 0.00 H new ATOM 0 HG23 THR A 49 1.990 3.326 5.248 1.00 0.00 H new ATOM 688 N SER A 50 -0.072 1.784 1.206 1.00 0.00 N ATOM 689 CA SER A 50 -0.782 1.528 -0.042 1.00 0.00 C ATOM 690 C SER A 50 -2.288 1.465 0.194 1.00 0.00 C ATOM 691 O SER A 50 -2.760 1.028 1.244 1.00 0.00 O ATOM 692 CB SER A 50 -0.297 0.220 -0.670 1.00 0.00 C ATOM 693 OG SER A 50 0.746 0.456 -1.599 1.00 0.00 O ATOM 0 H SER A 50 -0.536 1.420 2.038 1.00 0.00 H new ATOM 0 HA SER A 50 -0.573 2.350 -0.726 1.00 0.00 H new ATOM 0 HB2 SER A 50 0.054 -0.454 0.112 1.00 0.00 H new ATOM 0 HB3 SER A 50 -1.128 -0.277 -1.170 1.00 0.00 H new ATOM 0 HG SER A 50 1.283 1.219 -1.301 1.00 0.00 H new ATOM 699 N PRO A 51 -3.062 1.911 -0.806 1.00 0.00 N ATOM 700 CA PRO A 51 -4.526 1.915 -0.733 1.00 0.00 C ATOM 701 C PRO A 51 -5.113 0.509 -0.776 1.00 0.00 C ATOM 702 O PRO A 51 -5.572 0.049 -1.821 1.00 0.00 O ATOM 703 CB PRO A 51 -4.941 2.706 -1.977 1.00 0.00 C ATOM 704 CG PRO A 51 -3.809 2.534 -2.930 1.00 0.00 C ATOM 705 CD PRO A 51 -2.567 2.445 -2.086 1.00 0.00 C ATOM 0 HA PRO A 51 -4.886 2.344 0.202 1.00 0.00 H new ATOM 0 HB2 PRO A 51 -5.872 2.325 -2.396 1.00 0.00 H new ATOM 0 HB3 PRO A 51 -5.104 3.758 -1.741 1.00 0.00 H new ATOM 0 HG2 PRO A 51 -3.938 1.634 -3.531 1.00 0.00 H new ATOM 0 HG3 PRO A 51 -3.751 3.374 -3.623 1.00 0.00 H new ATOM 0 HD2 PRO A 51 -1.822 1.787 -2.535 1.00 0.00 H new ATOM 0 HD3 PRO A 51 -2.096 3.420 -1.960 1.00 0.00 H new ATOM 713 N TYR A 52 -5.095 -0.170 0.366 1.00 0.00 N ATOM 714 CA TYR A 52 -5.624 -1.525 0.458 1.00 0.00 C ATOM 715 C TYR A 52 -7.147 -1.511 0.543 1.00 0.00 C ATOM 716 O TYR A 52 -7.734 -0.693 1.253 1.00 0.00 O ATOM 717 CB TYR A 52 -5.041 -2.241 1.678 1.00 0.00 C ATOM 718 CG TYR A 52 -5.425 -3.701 1.764 1.00 0.00 C ATOM 719 CD1 TYR A 52 -4.851 -4.642 0.919 1.00 0.00 C ATOM 720 CD2 TYR A 52 -6.362 -4.139 2.692 1.00 0.00 C ATOM 721 CE1 TYR A 52 -5.199 -5.976 0.994 1.00 0.00 C ATOM 722 CE2 TYR A 52 -6.715 -5.472 2.776 1.00 0.00 C ATOM 723 CZ TYR A 52 -6.132 -6.386 1.924 1.00 0.00 C ATOM 724 OH TYR A 52 -6.481 -7.715 2.003 1.00 0.00 O ATOM 0 H TYR A 52 -4.720 0.196 1.241 1.00 0.00 H new ATOM 0 HA TYR A 52 -5.333 -2.063 -0.444 1.00 0.00 H new ATOM 0 HB2 TYR A 52 -3.954 -2.161 1.651 1.00 0.00 H new ATOM 0 HB3 TYR A 52 -5.376 -1.732 2.582 1.00 0.00 H new ATOM 0 HD1 TYR A 52 -4.120 -4.325 0.190 1.00 0.00 H new ATOM 0 HD2 TYR A 52 -6.822 -3.425 3.359 1.00 0.00 H new ATOM 0 HE1 TYR A 52 -4.744 -6.694 0.329 1.00 0.00 H new ATOM 0 HE2 TYR A 52 -7.443 -5.796 3.505 1.00 0.00 H new ATOM 0 HH TYR A 52 -7.149 -7.836 2.710 1.00 0.00 H new