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 123:sc= -1.05 USER MOD Set 1.2: A 25 CYS SG : rot 180:sc= 0 USER MOD Set 1.3: A 39 HIS : no HD1:sc= -4.01! K(o=-4.2!,f=-2.3) USER MOD Set 1.4: A 47 HIS : no HE2:sc= 0.819 K(o=-4.2,f=-9!) USER MOD Set 2.1: A 11 CYS SG : rot 165:sc= 0.67 USER MOD Set 2.2: A 14 CYS SG : rot 180:sc= -0.582 USER MOD Set 2.3: A 31 CYS SG : rot 171:sc= 1.73 USER MOD Set 2.4: A 34 CYS SG : rot 86:sc= -3.94! USER MOD Single : A 12 CYS SG : rot -36:sc= 0.131 USER MOD Single : A 15 ASN : amide:sc= -1.61 K(o=-1.6,f=-1) USER MOD Single : A 19 THR OG1 : rot -50:sc= 1.03 USER MOD Single : A 30 TYR OH : rot 120:sc= 0.284 USER MOD Single : A 41 ASN : amide:sc= -4.56! C(o=-4.6!,f=-1!) USER MOD Single : A 45 LYS NZ :NH3+ 143:sc= -0.236 (180deg=-1.79!) USER MOD Single : A 48 GLN : amide:sc= -0.695 K(o=-0.7,f=-1.3) USER MOD Single : A 49 THR OG1 : rot 180:sc= 0.0562 USER MOD Single : A 50 SER OG : rot 110:sc= -0.805 USER MOD Single : A 52 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 85 N PRO A 9 -7.464 -8.949 7.806 1.00 0.00 N ATOM 86 CA PRO A 9 -7.945 -8.157 6.670 1.00 0.00 C ATOM 87 C PRO A 9 -8.307 -6.731 7.069 1.00 0.00 C ATOM 88 O PRO A 9 -8.383 -5.840 6.223 1.00 0.00 O ATOM 89 CB PRO A 9 -9.193 -8.917 6.211 1.00 0.00 C ATOM 90 CG PRO A 9 -9.661 -9.643 7.424 1.00 0.00 C ATOM 91 CD PRO A 9 -8.422 -9.995 8.201 1.00 0.00 C ATOM 0 HA PRO A 9 -7.185 -8.051 5.896 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -9.957 -8.235 5.838 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -8.960 -9.608 5.401 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -10.330 -9.020 8.018 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -10.218 -10.539 7.151 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -8.605 -9.987 9.275 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -8.058 -10.990 7.947 1.00 0.00 H new ATOM 99 N TRP A 10 -8.529 -6.522 8.361 1.00 0.00 N ATOM 100 CA TRP A 10 -8.883 -5.202 8.872 1.00 0.00 C ATOM 101 C TRP A 10 -7.700 -4.560 9.588 1.00 0.00 C ATOM 102 O TRP A 10 -6.635 -5.166 9.713 1.00 0.00 O ATOM 103 CB TRP A 10 -10.076 -5.304 9.824 1.00 0.00 C ATOM 104 CG TRP A 10 -10.171 -6.629 10.518 1.00 0.00 C ATOM 105 CD1 TRP A 10 -9.154 -7.312 11.123 1.00 0.00 C ATOM 106 CD2 TRP A 10 -11.346 -7.432 10.676 1.00 0.00 C ATOM 107 NE1 TRP A 10 -9.627 -8.491 11.648 1.00 0.00 N ATOM 108 CE2 TRP A 10 -10.968 -8.588 11.388 1.00 0.00 C ATOM 109 CE3 TRP A 10 -12.680 -7.286 10.287 1.00 0.00 C ATOM 110 CZ2 TRP A 10 -11.878 -9.589 11.716 1.00 0.00 C ATOM 111 CZ3 TRP A 10 -13.581 -8.282 10.613 1.00 0.00 C ATOM 112 CH2 TRP A 10 -13.178 -9.421 11.323 1.00 0.00 C ATOM 0 H TRP A 10 -8.470 -7.249 9.074 1.00 0.00 H new ATOM 0 HA TRP A 10 -9.156 -4.573 8.024 1.00 0.00 H new ATOM 0 HB2 TRP A 10 -10.003 -4.515 10.572 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -10.995 -5.129 9.264 1.00 0.00 H new ATOM 0 HD1 TRP A 10 -8.129 -6.975 11.180 1.00 0.00 H new ATOM 0 HE1 TRP A 10 -9.069 -9.182 12.150 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -13.001 -6.411 9.742 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 -11.569 -10.468 12.262 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 -14.614 -8.181 10.315 1.00 0.00 H new ATOM 0 HH2 TRP A 10 -13.907 -10.180 11.565 1.00 0.00 H new ATOM 123 N CYS A 11 -7.892 -3.332 10.056 1.00 0.00 N ATOM 124 CA CYS A 11 -6.840 -2.607 10.759 1.00 0.00 C ATOM 125 C CYS A 11 -6.203 -3.482 11.834 1.00 0.00 C ATOM 126 O CYS A 11 -6.898 -4.068 12.665 1.00 0.00 O ATOM 127 CB CYS A 11 -7.405 -1.333 11.391 1.00 0.00 C ATOM 128 SG CYS A 11 -6.143 -0.249 12.132 1.00 0.00 S ATOM 0 H CYS A 11 -8.767 -2.817 9.961 1.00 0.00 H new ATOM 0 HA CYS A 11 -6.073 -2.335 10.034 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -7.949 -0.773 10.630 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -8.127 -1.610 12.159 1.00 0.00 H new ATOM 0 HG CYS A 11 -6.653 0.927 12.346 1.00 0.00 H new ATOM 133 N CYS A 12 -4.877 -3.565 11.812 1.00 0.00 N ATOM 134 CA CYS A 12 -4.145 -4.368 12.784 1.00 0.00 C ATOM 135 C CYS A 12 -4.276 -3.779 14.185 1.00 0.00 C ATOM 136 O CYS A 12 -3.763 -4.339 15.155 1.00 0.00 O ATOM 137 CB CYS A 12 -2.669 -4.461 12.393 1.00 0.00 C ATOM 138 SG CYS A 12 -1.704 -5.596 13.416 1.00 0.00 S ATOM 0 H CYS A 12 -4.287 -3.086 11.131 1.00 0.00 H new ATOM 0 HA CYS A 12 -4.576 -5.369 12.788 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -2.599 -4.778 11.353 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -2.225 -3.467 12.454 1.00 0.00 H new ATOM 0 HG CYS A 12 -2.125 -5.538 14.644 1.00 0.00 H new ATOM 144 N ILE A 13 -4.964 -2.647 14.283 1.00 0.00 N ATOM 145 CA ILE A 13 -5.162 -1.982 15.565 1.00 0.00 C ATOM 146 C ILE A 13 -6.563 -2.241 16.108 1.00 0.00 C ATOM 147 O ILE A 13 -6.732 -2.911 17.127 1.00 0.00 O ATOM 148 CB ILE A 13 -4.939 -0.463 15.451 1.00 0.00 C ATOM 149 CG1 ILE A 13 -3.527 -0.169 14.940 1.00 0.00 C ATOM 150 CG2 ILE A 13 -5.172 0.209 16.797 1.00 0.00 C ATOM 151 CD1 ILE A 13 -2.493 -0.077 16.041 1.00 0.00 C ATOM 0 H ILE A 13 -5.394 -2.171 13.490 1.00 0.00 H new ATOM 0 HA ILE A 13 -4.426 -2.398 16.254 1.00 0.00 H new ATOM 0 HB ILE A 13 -5.655 -0.058 14.736 1.00 0.00 H new ATOM 0 HG12 ILE A 13 -3.232 -0.951 14.240 1.00 0.00 H new ATOM 0 HG13 ILE A 13 -3.538 0.768 14.384 1.00 0.00 H new ATOM 0 HG21 ILE A 13 -5.011 1.283 16.700 1.00 0.00 H new ATOM 0 HG22 ILE A 13 -6.195 0.024 17.124 1.00 0.00 H new ATOM 0 HG23 ILE A 13 -4.477 -0.198 17.532 1.00 0.00 H new ATOM 0 HD11 ILE A 13 -1.516 0.133 15.606 1.00 0.00 H new ATOM 0 HD12 ILE A 13 -2.764 0.724 16.729 1.00 0.00 H new ATOM 0 HD13 ILE A 13 -2.453 -1.022 16.583 1.00 0.00 H new ATOM 163 N CYS A 14 -7.566 -1.706 15.420 1.00 0.00 N ATOM 164 CA CYS A 14 -8.954 -1.879 15.831 1.00 0.00 C ATOM 165 C CYS A 14 -9.580 -3.087 15.140 1.00 0.00 C ATOM 166 O CYS A 14 -10.483 -3.724 15.679 1.00 0.00 O ATOM 167 CB CYS A 14 -9.763 -0.620 15.512 1.00 0.00 C ATOM 168 SG CYS A 14 -9.515 0.016 13.823 1.00 0.00 S ATOM 0 H CYS A 14 -7.443 -1.149 14.575 1.00 0.00 H new ATOM 0 HA CYS A 14 -8.969 -2.050 16.907 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -10.822 -0.835 15.656 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -9.497 0.160 16.225 1.00 0.00 H new ATOM 0 HG CYS A 14 -10.242 1.080 13.649 1.00 0.00 H new ATOM 173 N ASN A 15 -9.091 -3.396 13.943 1.00 0.00 N ATOM 174 CA ASN A 15 -9.602 -4.527 13.178 1.00 0.00 C ATOM 175 C ASN A 15 -11.027 -4.263 12.702 1.00 0.00 C ATOM 176 O ASN A 15 -11.853 -5.173 12.650 1.00 0.00 O ATOM 177 CB ASN A 15 -9.563 -5.801 14.024 1.00 0.00 C ATOM 178 CG ASN A 15 -8.318 -5.885 14.886 1.00 0.00 C ATOM 179 OD1 ASN A 15 -8.387 -5.753 16.108 1.00 0.00 O ATOM 180 ND2 ASN A 15 -7.173 -6.104 14.252 1.00 0.00 N ATOM 0 H ASN A 15 -8.342 -2.879 13.482 1.00 0.00 H new ATOM 0 HA ASN A 15 -8.965 -4.660 12.304 1.00 0.00 H new ATOM 0 HB2 ASN A 15 -10.446 -5.838 14.662 1.00 0.00 H new ATOM 0 HB3 ASN A 15 -9.607 -6.671 13.368 1.00 0.00 H new ATOM 0 HD21 ASN A 15 -6.302 -6.169 14.779 1.00 0.00 H new ATOM 0 HD22 ASN A 15 -7.164 -6.207 13.237 1.00 0.00 H new ATOM 187 N GLU A 16 -11.307 -3.010 12.355 1.00 0.00 N ATOM 188 CA GLU A 16 -12.632 -2.626 11.884 1.00 0.00 C ATOM 189 C GLU A 16 -12.668 -2.553 10.360 1.00 0.00 C ATOM 190 O GLU A 16 -13.469 -3.228 9.714 1.00 0.00 O ATOM 191 CB GLU A 16 -13.039 -1.277 12.480 1.00 0.00 C ATOM 192 CG GLU A 16 -13.343 -1.335 13.967 1.00 0.00 C ATOM 193 CD GLU A 16 -14.216 -0.184 14.430 1.00 0.00 C ATOM 194 OE1 GLU A 16 -15.387 -0.119 14.004 1.00 0.00 O ATOM 195 OE2 GLU A 16 -13.725 0.651 15.219 1.00 0.00 O ATOM 0 H GLU A 16 -10.634 -2.244 12.391 1.00 0.00 H new ATOM 0 HA GLU A 16 -13.340 -3.388 12.211 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -12.238 -0.558 12.309 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -13.918 -0.907 11.952 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -13.840 -2.278 14.196 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -12.407 -1.324 14.526 1.00 0.00 H new ATOM 202 N ASP A 17 -11.794 -1.729 9.793 1.00 0.00 N ATOM 203 CA ASP A 17 -11.724 -1.567 8.345 1.00 0.00 C ATOM 204 C ASP A 17 -10.389 -0.956 7.931 1.00 0.00 C ATOM 205 O ASP A 17 -10.158 0.238 8.115 1.00 0.00 O ATOM 206 CB ASP A 17 -12.875 -0.689 7.853 1.00 0.00 C ATOM 207 CG ASP A 17 -13.060 0.553 8.701 1.00 0.00 C ATOM 208 OD1 ASP A 17 -12.412 1.578 8.402 1.00 0.00 O ATOM 209 OD2 ASP A 17 -13.852 0.501 9.666 1.00 0.00 O ATOM 0 H ASP A 17 -11.124 -1.163 10.314 1.00 0.00 H new ATOM 0 HA ASP A 17 -11.809 -2.553 7.889 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -12.688 -0.395 6.820 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -13.798 -1.269 7.857 1.00 0.00 H new ATOM 214 N ALA A 18 -9.513 -1.785 7.372 1.00 0.00 N ATOM 215 CA ALA A 18 -8.201 -1.327 6.930 1.00 0.00 C ATOM 216 C ALA A 18 -8.284 -0.663 5.560 1.00 0.00 C ATOM 217 O ALA A 18 -8.748 -1.268 4.592 1.00 0.00 O ATOM 218 CB ALA A 18 -7.220 -2.488 6.898 1.00 0.00 C ATOM 0 H ALA A 18 -9.688 -2.777 7.214 1.00 0.00 H new ATOM 0 HA ALA A 18 -7.844 -0.584 7.643 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -6.245 -2.131 6.566 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -7.130 -2.916 7.897 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -7.581 -3.251 6.208 1.00 0.00 H new ATOM 224 N THR A 19 -7.833 0.585 5.483 1.00 0.00 N ATOM 225 CA THR A 19 -7.858 1.331 4.232 1.00 0.00 C ATOM 226 C THR A 19 -6.447 1.687 3.776 1.00 0.00 C ATOM 227 O THR A 19 -6.265 2.441 2.818 1.00 0.00 O ATOM 228 CB THR A 19 -8.684 2.624 4.365 1.00 0.00 C ATOM 229 OG1 THR A 19 -8.685 3.335 3.122 1.00 0.00 O ATOM 230 CG2 THR A 19 -8.122 3.514 5.463 1.00 0.00 C ATOM 0 H THR A 19 -7.446 1.100 6.273 1.00 0.00 H new ATOM 0 HA THR A 19 -8.325 0.685 3.488 1.00 0.00 H new ATOM 0 HB THR A 19 -9.706 2.351 4.628 1.00 0.00 H new ATOM 0 HG1 THR A 19 -7.765 3.429 2.798 1.00 0.00 H new ATOM 0 HG21 THR A 19 -8.721 4.421 5.539 1.00 0.00 H new ATOM 0 HG22 THR A 19 -8.149 2.981 6.413 1.00 0.00 H new ATOM 0 HG23 THR A 19 -7.092 3.779 5.225 1.00 0.00 H new ATOM 238 N LEU A 20 -5.452 1.142 4.466 1.00 0.00 N ATOM 239 CA LEU A 20 -4.056 1.402 4.131 1.00 0.00 C ATOM 240 C LEU A 20 -3.181 0.200 4.474 1.00 0.00 C ATOM 241 O LEU A 20 -3.491 -0.566 5.386 1.00 0.00 O ATOM 242 CB LEU A 20 -3.555 2.641 4.875 1.00 0.00 C ATOM 243 CG LEU A 20 -4.480 3.858 4.851 1.00 0.00 C ATOM 244 CD1 LEU A 20 -4.228 4.744 6.062 1.00 0.00 C ATOM 245 CD2 LEU A 20 -4.291 4.646 3.563 1.00 0.00 C ATOM 0 H LEU A 20 -5.585 0.517 5.261 1.00 0.00 H new ATOM 0 HA LEU A 20 -3.992 1.580 3.058 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -3.374 2.368 5.915 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -2.594 2.932 4.450 1.00 0.00 H new ATOM 0 HG LEU A 20 -5.511 3.508 4.891 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -4.895 5.605 6.028 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -4.415 4.176 6.973 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -3.193 5.086 6.053 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -4.957 5.509 3.563 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -3.258 4.986 3.493 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -4.522 4.009 2.709 1.00 0.00 H new ATOM 257 N ARG A 21 -2.086 0.043 3.738 1.00 0.00 N ATOM 258 CA ARG A 21 -1.165 -1.064 3.964 1.00 0.00 C ATOM 259 C ARG A 21 0.267 -0.559 4.111 1.00 0.00 C ATOM 260 O ARG A 21 0.894 -0.146 3.135 1.00 0.00 O ATOM 261 CB ARG A 21 -1.248 -2.068 2.813 1.00 0.00 C ATOM 262 CG ARG A 21 -0.186 -3.153 2.873 1.00 0.00 C ATOM 263 CD ARG A 21 0.107 -3.724 1.494 1.00 0.00 C ATOM 264 NE ARG A 21 1.113 -4.781 1.541 1.00 0.00 N ATOM 265 CZ ARG A 21 0.840 -6.041 1.860 1.00 0.00 C ATOM 266 NH1 ARG A 21 -0.402 -6.400 2.157 1.00 0.00 N ATOM 267 NH2 ARG A 21 1.810 -6.947 1.881 1.00 0.00 N ATOM 0 H ARG A 21 -1.815 0.669 2.980 1.00 0.00 H new ATOM 0 HA ARG A 21 -1.454 -1.560 4.891 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -2.233 -2.535 2.820 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -1.155 -1.533 1.868 1.00 0.00 H new ATOM 0 HG2 ARG A 21 0.729 -2.744 3.301 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -0.518 -3.952 3.536 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -0.813 -4.118 1.062 1.00 0.00 H new ATOM 0 HD3 ARG A 21 0.451 -2.925 0.837 1.00 0.00 H new ATOM 0 HE ARG A 21 2.078 -4.539 1.317 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -1.151 -5.708 2.141 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -0.608 -7.369 2.402 1.00 0.00 H new ATOM 0 HH21 ARG A 21 2.766 -6.676 1.652 1.00 0.00 H new ATOM 0 HH22 ARG A 21 1.599 -7.914 2.126 1.00 0.00 H new ATOM 281 N CYS A 22 0.779 -0.595 5.336 1.00 0.00 N ATOM 282 CA CYS A 22 2.136 -0.140 5.612 1.00 0.00 C ATOM 283 C CYS A 22 3.160 -1.176 5.156 1.00 0.00 C ATOM 284 O CYS A 22 3.102 -2.339 5.555 1.00 0.00 O ATOM 285 CB CYS A 22 2.309 0.140 7.106 1.00 0.00 C ATOM 286 SG CYS A 22 3.908 0.897 7.541 1.00 0.00 S ATOM 0 H CYS A 22 0.274 -0.935 6.154 1.00 0.00 H new ATOM 0 HA CYS A 22 2.304 0.782 5.055 1.00 0.00 H new ATOM 0 HB2 CYS A 22 1.506 0.798 7.437 1.00 0.00 H new ATOM 0 HB3 CYS A 22 2.201 -0.795 7.655 1.00 0.00 H new ATOM 0 HG CYS A 22 3.702 2.023 8.158 1.00 0.00 H new ATOM 291 N ALA A 23 4.097 -0.745 4.318 1.00 0.00 N ATOM 292 CA ALA A 23 5.135 -1.633 3.810 1.00 0.00 C ATOM 293 C ALA A 23 6.234 -1.842 4.846 1.00 0.00 C ATOM 294 O ALA A 23 6.761 -2.944 4.993 1.00 0.00 O ATOM 295 CB ALA A 23 5.721 -1.077 2.521 1.00 0.00 C ATOM 0 H ALA A 23 4.158 0.214 3.977 1.00 0.00 H new ATOM 0 HA ALA A 23 4.680 -2.601 3.601 1.00 0.00 H new ATOM 0 HB1 ALA A 23 6.495 -1.750 2.153 1.00 0.00 H new ATOM 0 HB2 ALA A 23 4.934 -0.986 1.773 1.00 0.00 H new ATOM 0 HB3 ALA A 23 6.155 -0.096 2.712 1.00 0.00 H new ATOM 301 N GLY A 24 6.578 -0.776 5.562 1.00 0.00 N ATOM 302 CA GLY A 24 7.614 -0.864 6.574 1.00 0.00 C ATOM 303 C GLY A 24 7.200 -1.722 7.753 1.00 0.00 C ATOM 304 O GLY A 24 8.045 -2.186 8.520 1.00 0.00 O ATOM 0 H GLY A 24 6.157 0.147 5.459 1.00 0.00 H new ATOM 0 HA2 GLY A 24 8.519 -1.276 6.128 1.00 0.00 H new ATOM 0 HA3 GLY A 24 7.860 0.138 6.926 1.00 0.00 H new ATOM 308 N CYS A 25 5.897 -1.933 7.902 1.00 0.00 N ATOM 309 CA CYS A 25 5.372 -2.738 8.997 1.00 0.00 C ATOM 310 C CYS A 25 4.967 -4.126 8.507 1.00 0.00 C ATOM 311 O CYS A 25 4.080 -4.762 9.075 1.00 0.00 O ATOM 312 CB CYS A 25 4.170 -2.042 9.640 1.00 0.00 C ATOM 313 SG CYS A 25 4.612 -0.847 10.941 1.00 0.00 S ATOM 0 H CYS A 25 5.184 -1.557 7.277 1.00 0.00 H new ATOM 0 HA CYS A 25 6.160 -2.850 9.742 1.00 0.00 H new ATOM 0 HB2 CYS A 25 3.605 -1.526 8.864 1.00 0.00 H new ATOM 0 HB3 CYS A 25 3.510 -2.798 10.065 1.00 0.00 H new ATOM 0 HG CYS A 25 3.531 -0.310 11.422 1.00 0.00 H new ATOM 318 N ASP A 26 5.624 -4.588 7.449 1.00 0.00 N ATOM 319 CA ASP A 26 5.335 -5.900 6.882 1.00 0.00 C ATOM 320 C ASP A 26 3.955 -5.919 6.232 1.00 0.00 C ATOM 321 O ASP A 26 3.170 -6.841 6.444 1.00 0.00 O ATOM 322 CB ASP A 26 5.417 -6.976 7.965 1.00 0.00 C ATOM 323 CG ASP A 26 5.450 -8.378 7.388 1.00 0.00 C ATOM 324 OD1 ASP A 26 6.120 -8.577 6.354 1.00 0.00 O ATOM 325 OD2 ASP A 26 4.804 -9.275 7.969 1.00 0.00 O ATOM 0 H ASP A 26 6.361 -4.073 6.966 1.00 0.00 H new ATOM 0 HA ASP A 26 6.081 -6.110 6.115 1.00 0.00 H new ATOM 0 HB2 ASP A 26 6.311 -6.813 8.568 1.00 0.00 H new ATOM 0 HB3 ASP A 26 4.561 -6.881 8.633 1.00 0.00 H new ATOM 330 N GLY A 27 3.666 -4.891 5.438 1.00 0.00 N ATOM 331 CA GLY A 27 2.380 -4.808 4.770 1.00 0.00 C ATOM 332 C GLY A 27 1.219 -4.824 5.744 1.00 0.00 C ATOM 333 O GLY A 27 0.135 -5.309 5.420 1.00 0.00 O ATOM 0 H GLY A 27 4.300 -4.115 5.246 1.00 0.00 H new ATOM 0 HA2 GLY A 27 2.340 -3.894 4.177 1.00 0.00 H new ATOM 0 HA3 GLY A 27 2.280 -5.643 4.076 1.00 0.00 H new ATOM 337 N ASP A 28 1.446 -4.294 6.941 1.00 0.00 N ATOM 338 CA ASP A 28 0.409 -4.249 7.966 1.00 0.00 C ATOM 339 C ASP A 28 -0.746 -3.352 7.532 1.00 0.00 C ATOM 340 O ASP A 28 -0.544 -2.191 7.174 1.00 0.00 O ATOM 341 CB ASP A 28 0.991 -3.747 9.289 1.00 0.00 C ATOM 342 CG ASP A 28 0.146 -4.146 10.482 1.00 0.00 C ATOM 343 OD1 ASP A 28 -0.663 -5.088 10.347 1.00 0.00 O ATOM 344 OD2 ASP A 28 0.292 -3.515 11.550 1.00 0.00 O ATOM 0 H ASP A 28 2.338 -3.890 7.225 1.00 0.00 H new ATOM 0 HA ASP A 28 0.027 -5.260 8.106 1.00 0.00 H new ATOM 0 HB2 ASP A 28 1.999 -4.143 9.413 1.00 0.00 H new ATOM 0 HB3 ASP A 28 1.077 -2.661 9.256 1.00 0.00 H new ATOM 349 N LEU A 29 -1.957 -3.899 7.565 1.00 0.00 N ATOM 350 CA LEU A 29 -3.145 -3.149 7.174 1.00 0.00 C ATOM 351 C LEU A 29 -3.615 -2.243 8.307 1.00 0.00 C ATOM 352 O LEU A 29 -3.964 -2.715 9.389 1.00 0.00 O ATOM 353 CB LEU A 29 -4.268 -4.107 6.773 1.00 0.00 C ATOM 354 CG LEU A 29 -3.909 -5.160 5.723 1.00 0.00 C ATOM 355 CD1 LEU A 29 -5.092 -6.080 5.465 1.00 0.00 C ATOM 356 CD2 LEU A 29 -3.457 -4.493 4.432 1.00 0.00 C ATOM 0 H LEU A 29 -2.141 -4.858 7.858 1.00 0.00 H new ATOM 0 HA LEU A 29 -2.885 -2.525 6.319 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -4.618 -4.620 7.669 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -5.104 -3.518 6.397 1.00 0.00 H new ATOM 0 HG LEU A 29 -3.084 -5.761 6.105 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -4.819 -6.823 4.715 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -5.370 -6.584 6.391 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -5.937 -5.494 5.104 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -3.206 -5.257 3.696 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -4.261 -3.867 4.045 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -2.580 -3.876 4.629 1.00 0.00 H new ATOM 368 N TYR A 30 -3.623 -0.939 8.051 1.00 0.00 N ATOM 369 CA TYR A 30 -4.050 0.033 9.050 1.00 0.00 C ATOM 370 C TYR A 30 -5.269 0.812 8.566 1.00 0.00 C ATOM 371 O TYR A 30 -5.736 0.622 7.443 1.00 0.00 O ATOM 372 CB TYR A 30 -2.908 0.999 9.372 1.00 0.00 C ATOM 373 CG TYR A 30 -1.903 0.443 10.356 1.00 0.00 C ATOM 374 CD1 TYR A 30 -2.144 0.486 11.724 1.00 0.00 C ATOM 375 CD2 TYR A 30 -0.713 -0.124 9.917 1.00 0.00 C ATOM 376 CE1 TYR A 30 -1.229 -0.020 12.626 1.00 0.00 C ATOM 377 CE2 TYR A 30 0.207 -0.634 10.813 1.00 0.00 C ATOM 378 CZ TYR A 30 -0.055 -0.579 12.166 1.00 0.00 C ATOM 379 OH TYR A 30 0.860 -1.085 13.060 1.00 0.00 O ATOM 0 H TYR A 30 -3.339 -0.531 7.160 1.00 0.00 H new ATOM 0 HA TYR A 30 -4.324 -0.510 9.955 1.00 0.00 H new ATOM 0 HB2 TYR A 30 -2.393 1.260 8.448 1.00 0.00 H new ATOM 0 HB3 TYR A 30 -3.326 1.921 9.775 1.00 0.00 H new ATOM 0 HD1 TYR A 30 -3.062 0.923 12.088 1.00 0.00 H new ATOM 0 HD2 TYR A 30 -0.504 -0.167 8.858 1.00 0.00 H new ATOM 0 HE1 TYR A 30 -1.432 0.022 13.686 1.00 0.00 H new ATOM 0 HE2 TYR A 30 1.127 -1.073 10.456 1.00 0.00 H new ATOM 0 HH TYR A 30 0.994 -2.040 12.886 1.00 0.00 H new ATOM 389 N CYS A 31 -5.780 1.690 9.422 1.00 0.00 N ATOM 390 CA CYS A 31 -6.945 2.500 9.085 1.00 0.00 C ATOM 391 C CYS A 31 -6.560 3.968 8.929 1.00 0.00 C ATOM 392 O CYS A 31 -5.382 4.320 8.978 1.00 0.00 O ATOM 393 CB CYS A 31 -8.022 2.355 10.161 1.00 0.00 C ATOM 394 SG CYS A 31 -7.471 2.826 11.833 1.00 0.00 S ATOM 0 H CYS A 31 -5.405 1.859 10.355 1.00 0.00 H new ATOM 0 HA CYS A 31 -7.341 2.144 8.134 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -8.880 2.969 9.886 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -8.364 1.320 10.181 1.00 0.00 H new ATOM 0 HG CYS A 31 -8.494 2.854 12.635 1.00 0.00 H new ATOM 399 N ALA A 32 -7.563 4.820 8.741 1.00 0.00 N ATOM 400 CA ALA A 32 -7.330 6.250 8.580 1.00 0.00 C ATOM 401 C ALA A 32 -7.174 6.936 9.933 1.00 0.00 C ATOM 402 O ALA A 32 -6.805 8.108 10.006 1.00 0.00 O ATOM 403 CB ALA A 32 -8.468 6.884 7.793 1.00 0.00 C ATOM 0 H ALA A 32 -8.544 4.545 8.697 1.00 0.00 H new ATOM 0 HA ALA A 32 -6.401 6.382 8.026 1.00 0.00 H new ATOM 0 HB1 ALA A 32 -8.281 7.952 7.680 1.00 0.00 H new ATOM 0 HB2 ALA A 32 -8.532 6.421 6.808 1.00 0.00 H new ATOM 0 HB3 ALA A 32 -9.407 6.734 8.326 1.00 0.00 H new ATOM 409 N ARG A 33 -7.457 6.198 11.002 1.00 0.00 N ATOM 410 CA ARG A 33 -7.349 6.737 12.352 1.00 0.00 C ATOM 411 C ARG A 33 -6.055 6.278 13.019 1.00 0.00 C ATOM 412 O ARG A 33 -5.065 7.010 13.046 1.00 0.00 O ATOM 413 CB ARG A 33 -8.551 6.304 13.194 1.00 0.00 C ATOM 414 CG ARG A 33 -8.288 6.335 14.691 1.00 0.00 C ATOM 415 CD ARG A 33 -7.279 7.412 15.057 1.00 0.00 C ATOM 416 NE ARG A 33 -7.648 8.114 16.284 1.00 0.00 N ATOM 417 CZ ARG A 33 -8.488 9.142 16.317 1.00 0.00 C ATOM 418 NH1 ARG A 33 -9.044 9.585 15.198 1.00 0.00 N ATOM 419 NH2 ARG A 33 -8.775 9.729 17.472 1.00 0.00 N ATOM 0 H ARG A 33 -7.763 5.226 10.959 1.00 0.00 H new ATOM 0 HA ARG A 33 -7.335 7.825 12.282 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -9.396 6.955 12.968 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -8.841 5.294 12.905 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -9.223 6.515 15.222 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -7.918 5.363 15.017 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -6.295 6.960 15.180 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -7.201 8.128 14.239 1.00 0.00 H new ATOM 0 HE ARG A 33 -7.238 7.797 17.163 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -8.827 9.136 14.308 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -9.689 10.375 15.227 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -8.350 9.391 18.335 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -9.420 10.519 17.496 1.00 0.00 H new ATOM 433 N CYS A 34 -6.071 5.063 13.556 1.00 0.00 N ATOM 434 CA CYS A 34 -4.901 4.506 14.224 1.00 0.00 C ATOM 435 C CYS A 34 -3.622 4.878 13.479 1.00 0.00 C ATOM 436 O CYS A 34 -2.585 5.135 14.092 1.00 0.00 O ATOM 437 CB CYS A 34 -5.021 2.985 14.325 1.00 0.00 C ATOM 438 SG CYS A 34 -6.560 2.411 15.112 1.00 0.00 S ATOM 0 H CYS A 34 -6.882 4.445 13.542 1.00 0.00 H new ATOM 0 HA CYS A 34 -4.852 4.927 15.228 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -4.957 2.559 13.324 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -4.172 2.601 14.890 1.00 0.00 H new ATOM 0 HG CYS A 34 -7.497 2.319 14.216 1.00 0.00 H new ATOM 443 N PHE A 35 -3.702 4.906 12.153 1.00 0.00 N ATOM 444 CA PHE A 35 -2.552 5.245 11.323 1.00 0.00 C ATOM 445 C PHE A 35 -2.180 6.716 11.485 1.00 0.00 C ATOM 446 O PHE A 35 -1.075 7.044 11.918 1.00 0.00 O ATOM 447 CB PHE A 35 -2.848 4.941 9.853 1.00 0.00 C ATOM 448 CG PHE A 35 -1.658 5.114 8.954 1.00 0.00 C ATOM 449 CD1 PHE A 35 -0.660 4.154 8.912 1.00 0.00 C ATOM 450 CD2 PHE A 35 -1.538 6.236 8.150 1.00 0.00 C ATOM 451 CE1 PHE A 35 0.437 4.311 8.085 1.00 0.00 C ATOM 452 CE2 PHE A 35 -0.444 6.399 7.321 1.00 0.00 C ATOM 453 CZ PHE A 35 0.544 5.434 7.288 1.00 0.00 C ATOM 0 H PHE A 35 -4.552 4.698 11.630 1.00 0.00 H new ATOM 0 HA PHE A 35 -1.709 4.636 11.649 1.00 0.00 H new ATOM 0 HB2 PHE A 35 -3.212 3.917 9.768 1.00 0.00 H new ATOM 0 HB3 PHE A 35 -3.651 5.594 9.510 1.00 0.00 H new ATOM 0 HD1 PHE A 35 -0.740 3.273 9.532 1.00 0.00 H new ATOM 0 HD2 PHE A 35 -2.309 6.992 8.171 1.00 0.00 H new ATOM 0 HE1 PHE A 35 1.209 3.556 8.062 1.00 0.00 H new ATOM 0 HE2 PHE A 35 -0.362 7.279 6.700 1.00 0.00 H new ATOM 0 HZ PHE A 35 1.399 5.558 6.640 1.00 0.00 H new ATOM 463 N ARG A 36 -3.110 7.598 11.134 1.00 0.00 N ATOM 464 CA ARG A 36 -2.881 9.034 11.238 1.00 0.00 C ATOM 465 C ARG A 36 -2.563 9.430 12.677 1.00 0.00 C ATOM 466 O ARG A 36 -2.086 10.535 12.935 1.00 0.00 O ATOM 467 CB ARG A 36 -4.106 9.805 10.744 1.00 0.00 C ATOM 468 CG ARG A 36 -5.301 9.713 11.678 1.00 0.00 C ATOM 469 CD ARG A 36 -6.472 10.538 11.167 1.00 0.00 C ATOM 470 NE ARG A 36 -6.248 11.971 11.340 1.00 0.00 N ATOM 471 CZ ARG A 36 -6.204 12.571 12.524 1.00 0.00 C ATOM 472 NH1 ARG A 36 -6.366 11.865 13.635 1.00 0.00 N ATOM 473 NH2 ARG A 36 -5.996 13.879 12.599 1.00 0.00 N ATOM 0 H ARG A 36 -4.030 7.343 10.775 1.00 0.00 H new ATOM 0 HA ARG A 36 -2.025 9.287 10.612 1.00 0.00 H new ATOM 0 HB2 ARG A 36 -3.837 10.853 10.614 1.00 0.00 H new ATOM 0 HB3 ARG A 36 -4.392 9.426 9.763 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -5.605 8.671 11.780 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -5.016 10.060 12.671 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -6.635 10.321 10.111 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -7.379 10.246 11.696 1.00 0.00 H new ATOM 0 HE ARG A 36 -6.118 12.543 10.505 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -6.525 10.859 13.581 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -6.332 12.328 14.543 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -5.870 14.425 11.747 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -5.962 14.339 13.509 1.00 0.00 H new ATOM 487 N GLU A 37 -2.831 8.521 13.609 1.00 0.00 N ATOM 488 CA GLU A 37 -2.575 8.778 15.021 1.00 0.00 C ATOM 489 C GLU A 37 -1.092 8.615 15.344 1.00 0.00 C ATOM 490 O GLU A 37 -0.475 9.494 15.943 1.00 0.00 O ATOM 491 CB GLU A 37 -3.404 7.833 15.893 1.00 0.00 C ATOM 492 CG GLU A 37 -4.736 8.419 16.329 1.00 0.00 C ATOM 493 CD GLU A 37 -4.577 9.544 17.333 1.00 0.00 C ATOM 494 OE1 GLU A 37 -3.965 9.310 18.396 1.00 0.00 O ATOM 495 OE2 GLU A 37 -5.066 10.659 17.056 1.00 0.00 O ATOM 0 H GLU A 37 -3.225 7.601 13.412 1.00 0.00 H new ATOM 0 HA GLU A 37 -2.865 9.807 15.235 1.00 0.00 H new ATOM 0 HB2 GLU A 37 -3.585 6.910 15.343 1.00 0.00 H new ATOM 0 HB3 GLU A 37 -2.826 7.568 16.778 1.00 0.00 H new ATOM 0 HG2 GLU A 37 -5.269 8.791 15.454 1.00 0.00 H new ATOM 0 HG3 GLU A 37 -5.350 7.631 16.766 1.00 0.00 H new ATOM 502 N GLY A 38 -0.526 7.481 14.941 1.00 0.00 N ATOM 503 CA GLY A 38 0.879 7.222 15.196 1.00 0.00 C ATOM 504 C GLY A 38 1.722 7.312 13.940 1.00 0.00 C ATOM 505 O GLY A 38 2.846 7.815 13.972 1.00 0.00 O ATOM 0 H GLY A 38 -1.015 6.738 14.443 1.00 0.00 H new ATOM 0 HA2 GLY A 38 1.250 7.937 15.931 1.00 0.00 H new ATOM 0 HA3 GLY A 38 0.989 6.230 15.633 1.00 0.00 H new ATOM 509 N HIS A 39 1.181 6.821 12.829 1.00 0.00 N ATOM 510 CA HIS A 39 1.893 6.847 11.556 1.00 0.00 C ATOM 511 C HIS A 39 1.808 8.229 10.915 1.00 0.00 C ATOM 512 O HIS A 39 1.637 8.352 9.702 1.00 0.00 O ATOM 513 CB HIS A 39 1.320 5.795 10.606 1.00 0.00 C ATOM 514 CG HIS A 39 1.802 4.406 10.889 1.00 0.00 C ATOM 515 ND1 HIS A 39 1.059 3.479 11.588 1.00 0.00 N ATOM 516 CD2 HIS A 39 2.961 3.787 10.561 1.00 0.00 C ATOM 517 CE1 HIS A 39 1.739 2.350 11.680 1.00 0.00 C ATOM 518 NE2 HIS A 39 2.897 2.511 11.064 1.00 0.00 N ATOM 0 H HIS A 39 0.253 6.401 12.785 1.00 0.00 H new ATOM 0 HA HIS A 39 2.941 6.619 11.749 1.00 0.00 H new ATOM 0 HB2 HIS A 39 0.232 5.813 10.671 1.00 0.00 H new ATOM 0 HB3 HIS A 39 1.583 6.060 9.582 1.00 0.00 H new ATOM 0 HD2 HIS A 39 3.782 4.217 10.007 1.00 0.00 H new ATOM 0 HE1 HIS A 39 1.405 1.449 12.174 1.00 0.00 H new ATOM 0 HE2 HIS A 39 3.625 1.802 10.976 1.00 0.00 H new ATOM 526 N ASP A 40 1.929 9.266 11.737 1.00 0.00 N ATOM 527 CA ASP A 40 1.867 10.639 11.251 1.00 0.00 C ATOM 528 C ASP A 40 2.990 11.479 11.849 1.00 0.00 C ATOM 529 O ASP A 40 3.070 12.684 11.615 1.00 0.00 O ATOM 530 CB ASP A 40 0.511 11.261 11.589 1.00 0.00 C ATOM 531 CG ASP A 40 0.156 12.411 10.667 1.00 0.00 C ATOM 532 OD1 ASP A 40 1.075 12.966 10.028 1.00 0.00 O ATOM 533 OD2 ASP A 40 -1.041 12.756 10.584 1.00 0.00 O ATOM 0 H ASP A 40 2.071 9.181 12.744 1.00 0.00 H new ATOM 0 HA ASP A 40 1.990 10.621 10.168 1.00 0.00 H new ATOM 0 HB2 ASP A 40 -0.263 10.496 11.525 1.00 0.00 H new ATOM 0 HB3 ASP A 40 0.524 11.616 12.620 1.00 0.00 H new ATOM 538 N ASN A 41 3.856 10.834 12.625 1.00 0.00 N ATOM 539 CA ASN A 41 4.974 11.523 13.259 1.00 0.00 C ATOM 540 C ASN A 41 6.273 10.747 13.062 1.00 0.00 C ATOM 541 O ASN A 41 7.298 11.316 12.684 1.00 0.00 O ATOM 542 CB ASN A 41 4.702 11.713 14.752 1.00 0.00 C ATOM 543 CG ASN A 41 5.075 10.490 15.568 1.00 0.00 C ATOM 544 OD1 ASN A 41 5.892 10.568 16.486 1.00 0.00 O ATOM 545 ND2 ASN A 41 4.477 9.352 15.235 1.00 0.00 N ATOM 0 H ASN A 41 3.805 9.836 12.829 1.00 0.00 H new ATOM 0 HA ASN A 41 5.080 12.500 12.789 1.00 0.00 H new ATOM 0 HB2 ASN A 41 5.264 12.574 15.114 1.00 0.00 H new ATOM 0 HB3 ASN A 41 3.646 11.937 14.900 1.00 0.00 H new ATOM 0 HD21 ASN A 41 4.688 8.496 15.747 1.00 0.00 H new ATOM 0 HD22 ASN A 41 3.806 9.334 14.467 1.00 0.00 H new ATOM 552 N PHE A 42 6.223 9.444 13.319 1.00 0.00 N ATOM 553 CA PHE A 42 7.395 8.589 13.171 1.00 0.00 C ATOM 554 C PHE A 42 8.046 8.792 11.806 1.00 0.00 C ATOM 555 O PHE A 42 7.600 9.618 11.010 1.00 0.00 O ATOM 556 CB PHE A 42 7.007 7.120 13.350 1.00 0.00 C ATOM 557 CG PHE A 42 8.141 6.253 13.818 1.00 0.00 C ATOM 558 CD1 PHE A 42 8.752 6.489 15.039 1.00 0.00 C ATOM 559 CD2 PHE A 42 8.595 5.203 13.037 1.00 0.00 C ATOM 560 CE1 PHE A 42 9.796 5.694 15.471 1.00 0.00 C ATOM 561 CE2 PHE A 42 9.639 4.403 13.464 1.00 0.00 C ATOM 562 CZ PHE A 42 10.239 4.649 14.684 1.00 0.00 C ATOM 0 H PHE A 42 5.383 8.957 13.631 1.00 0.00 H new ATOM 0 HA PHE A 42 8.114 8.864 13.942 1.00 0.00 H new ATOM 0 HB2 PHE A 42 6.189 7.053 14.068 1.00 0.00 H new ATOM 0 HB3 PHE A 42 6.632 6.734 12.402 1.00 0.00 H new ATOM 0 HD1 PHE A 42 8.408 7.303 15.660 1.00 0.00 H new ATOM 0 HD2 PHE A 42 8.128 5.007 12.083 1.00 0.00 H new ATOM 0 HE1 PHE A 42 10.266 5.890 16.424 1.00 0.00 H new ATOM 0 HE2 PHE A 42 9.984 3.588 12.845 1.00 0.00 H new ATOM 0 HZ PHE A 42 11.053 4.025 15.022 1.00 0.00 H new ATOM 572 N ASP A 43 9.105 8.034 11.544 1.00 0.00 N ATOM 573 CA ASP A 43 9.819 8.130 10.276 1.00 0.00 C ATOM 574 C ASP A 43 9.034 7.450 9.158 1.00 0.00 C ATOM 575 O ASP A 43 9.587 6.668 8.384 1.00 0.00 O ATOM 576 CB ASP A 43 11.207 7.497 10.399 1.00 0.00 C ATOM 577 CG ASP A 43 12.191 8.397 11.121 1.00 0.00 C ATOM 578 OD1 ASP A 43 12.037 9.633 11.036 1.00 0.00 O ATOM 579 OD2 ASP A 43 13.115 7.864 11.771 1.00 0.00 O ATOM 0 H ASP A 43 9.488 7.346 12.193 1.00 0.00 H new ATOM 0 HA ASP A 43 9.930 9.186 10.028 1.00 0.00 H new ATOM 0 HB2 ASP A 43 11.126 6.550 10.933 1.00 0.00 H new ATOM 0 HB3 ASP A 43 11.589 7.270 9.404 1.00 0.00 H new ATOM 584 N LEU A 44 7.743 7.753 9.081 1.00 0.00 N ATOM 585 CA LEU A 44 6.881 7.172 8.058 1.00 0.00 C ATOM 586 C LEU A 44 7.426 7.454 6.661 1.00 0.00 C ATOM 587 O LEU A 44 6.994 6.849 5.680 1.00 0.00 O ATOM 588 CB LEU A 44 5.461 7.725 8.185 1.00 0.00 C ATOM 589 CG LEU A 44 4.753 7.458 9.514 1.00 0.00 C ATOM 590 CD1 LEU A 44 5.222 6.141 10.113 1.00 0.00 C ATOM 591 CD2 LEU A 44 4.994 8.603 10.486 1.00 0.00 C ATOM 0 H LEU A 44 7.270 8.398 9.715 1.00 0.00 H new ATOM 0 HA LEU A 44 6.859 6.093 8.208 1.00 0.00 H new ATOM 0 HB2 LEU A 44 5.497 8.803 8.025 1.00 0.00 H new ATOM 0 HB3 LEU A 44 4.855 7.304 7.383 1.00 0.00 H new ATOM 0 HG LEU A 44 3.682 7.387 9.325 1.00 0.00 H new ATOM 0 HD11 LEU A 44 4.708 5.968 11.058 1.00 0.00 H new ATOM 0 HD12 LEU A 44 4.998 5.327 9.423 1.00 0.00 H new ATOM 0 HD13 LEU A 44 6.297 6.183 10.287 1.00 0.00 H new ATOM 0 HD21 LEU A 44 4.483 8.396 11.426 1.00 0.00 H new ATOM 0 HD22 LEU A 44 6.064 8.706 10.669 1.00 0.00 H new ATOM 0 HD23 LEU A 44 4.609 9.529 10.060 1.00 0.00 H new ATOM 603 N LYS A 45 8.379 8.377 6.579 1.00 0.00 N ATOM 604 CA LYS A 45 8.986 8.738 5.304 1.00 0.00 C ATOM 605 C LYS A 45 9.405 7.494 4.528 1.00 0.00 C ATOM 606 O LYS A 45 9.598 7.544 3.314 1.00 0.00 O ATOM 607 CB LYS A 45 10.200 9.643 5.532 1.00 0.00 C ATOM 608 CG LYS A 45 11.212 9.068 6.507 1.00 0.00 C ATOM 609 CD LYS A 45 12.038 10.161 7.163 1.00 0.00 C ATOM 610 CE LYS A 45 13.171 10.623 6.258 1.00 0.00 C ATOM 611 NZ LYS A 45 12.678 11.480 5.145 1.00 0.00 N ATOM 0 H LYS A 45 8.747 8.888 7.381 1.00 0.00 H new ATOM 0 HA LYS A 45 8.243 9.277 4.717 1.00 0.00 H new ATOM 0 HB2 LYS A 45 10.692 9.825 4.576 1.00 0.00 H new ATOM 0 HB3 LYS A 45 9.858 10.609 5.904 1.00 0.00 H new ATOM 0 HG2 LYS A 45 10.693 8.493 7.274 1.00 0.00 H new ATOM 0 HG3 LYS A 45 11.872 8.377 5.982 1.00 0.00 H new ATOM 0 HD2 LYS A 45 11.396 11.008 7.405 1.00 0.00 H new ATOM 0 HD3 LYS A 45 12.449 9.793 8.103 1.00 0.00 H new ATOM 0 HE2 LYS A 45 13.903 11.177 6.846 1.00 0.00 H new ATOM 0 HE3 LYS A 45 13.685 9.754 5.847 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 13.369 12.234 4.955 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 12.554 10.901 4.290 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 11.767 11.904 5.411 1.00 0.00 H new ATOM 625 N GLU A 46 9.543 6.378 5.238 1.00 0.00 N ATOM 626 CA GLU A 46 9.939 5.121 4.615 1.00 0.00 C ATOM 627 C GLU A 46 8.799 4.107 4.664 1.00 0.00 C ATOM 628 O GLU A 46 8.781 3.139 3.903 1.00 0.00 O ATOM 629 CB GLU A 46 11.176 4.548 5.310 1.00 0.00 C ATOM 630 CG GLU A 46 12.420 5.404 5.140 1.00 0.00 C ATOM 631 CD GLU A 46 13.225 5.025 3.911 1.00 0.00 C ATOM 632 OE1 GLU A 46 12.614 4.828 2.840 1.00 0.00 O ATOM 633 OE2 GLU A 46 14.465 4.925 4.021 1.00 0.00 O ATOM 0 H GLU A 46 9.386 6.319 6.244 1.00 0.00 H new ATOM 0 HA GLU A 46 10.179 5.323 3.571 1.00 0.00 H new ATOM 0 HB2 GLU A 46 10.965 4.435 6.373 1.00 0.00 H new ATOM 0 HB3 GLU A 46 11.374 3.551 4.917 1.00 0.00 H new ATOM 0 HG2 GLU A 46 12.129 6.452 5.070 1.00 0.00 H new ATOM 0 HG3 GLU A 46 13.048 5.306 6.026 1.00 0.00 H new ATOM 640 N HIS A 47 7.850 4.336 5.566 1.00 0.00 N ATOM 641 CA HIS A 47 6.706 3.443 5.716 1.00 0.00 C ATOM 642 C HIS A 47 5.701 3.654 4.588 1.00 0.00 C ATOM 643 O HIS A 47 4.503 3.800 4.832 1.00 0.00 O ATOM 644 CB HIS A 47 6.029 3.669 7.068 1.00 0.00 C ATOM 645 CG HIS A 47 6.830 3.168 8.230 1.00 0.00 C ATOM 646 ND1 HIS A 47 6.371 2.198 9.098 1.00 0.00 N ATOM 647 CD2 HIS A 47 8.066 3.505 8.665 1.00 0.00 C ATOM 648 CE1 HIS A 47 7.290 1.963 10.017 1.00 0.00 C ATOM 649 NE2 HIS A 47 8.329 2.743 9.777 1.00 0.00 N ATOM 0 H HIS A 47 7.850 5.132 6.204 1.00 0.00 H new ATOM 0 HA HIS A 47 7.069 2.416 5.668 1.00 0.00 H new ATOM 0 HB2 HIS A 47 5.843 4.735 7.198 1.00 0.00 H new ATOM 0 HB3 HIS A 47 5.058 3.174 7.066 1.00 0.00 H new ATOM 0 HD1 HIS A 47 5.464 1.735 9.039 1.00 0.00 H new ATOM 0 HD2 HIS A 47 8.724 4.237 8.220 1.00 0.00 H new ATOM 0 HE1 HIS A 47 7.206 1.254 10.827 1.00 0.00 H new ATOM 657 N GLN A 48 6.196 3.670 3.355 1.00 0.00 N ATOM 658 CA GLN A 48 5.341 3.865 2.191 1.00 0.00 C ATOM 659 C GLN A 48 4.127 2.944 2.247 1.00 0.00 C ATOM 660 O GLN A 48 4.238 1.738 2.023 1.00 0.00 O ATOM 661 CB GLN A 48 6.129 3.613 0.904 1.00 0.00 C ATOM 662 CG GLN A 48 7.101 4.729 0.558 1.00 0.00 C ATOM 663 CD GLN A 48 6.487 6.107 0.710 1.00 0.00 C ATOM 664 OE1 GLN A 48 5.321 6.320 0.375 1.00 0.00 O ATOM 665 NE2 GLN A 48 7.269 7.052 1.217 1.00 0.00 N ATOM 0 H GLN A 48 7.185 3.550 3.136 1.00 0.00 H new ATOM 0 HA GLN A 48 4.991 4.897 2.198 1.00 0.00 H new ATOM 0 HB2 GLN A 48 6.682 2.679 1.003 1.00 0.00 H new ATOM 0 HB3 GLN A 48 5.429 3.483 0.079 1.00 0.00 H new ATOM 0 HG2 GLN A 48 7.978 4.654 1.201 1.00 0.00 H new ATOM 0 HG3 GLN A 48 7.445 4.600 -0.468 1.00 0.00 H new ATOM 0 HE21 GLN A 48 8.229 6.832 1.481 1.00 0.00 H new ATOM 0 HE22 GLN A 48 6.910 7.998 1.342 1.00 0.00 H new ATOM 674 N THR A 49 2.966 3.518 2.547 1.00 0.00 N ATOM 675 CA THR A 49 1.732 2.749 2.634 1.00 0.00 C ATOM 676 C THR A 49 1.082 2.596 1.264 1.00 0.00 C ATOM 677 O THR A 49 1.536 3.183 0.282 1.00 0.00 O ATOM 678 CB THR A 49 0.726 3.407 3.596 1.00 0.00 C ATOM 679 OG1 THR A 49 0.846 4.833 3.531 1.00 0.00 O ATOM 680 CG2 THR A 49 0.957 2.938 5.025 1.00 0.00 C ATOM 0 H THR A 49 2.855 4.515 2.734 1.00 0.00 H new ATOM 0 HA THR A 49 2.000 1.765 3.018 1.00 0.00 H new ATOM 0 HB THR A 49 -0.279 3.113 3.292 1.00 0.00 H new ATOM 0 HG1 THR A 49 0.202 5.244 4.144 1.00 0.00 H new ATOM 0 HG21 THR A 49 0.234 3.416 5.686 1.00 0.00 H new ATOM 0 HG22 THR A 49 0.836 1.856 5.077 1.00 0.00 H new ATOM 0 HG23 THR A 49 1.967 3.205 5.337 1.00 0.00 H new ATOM 688 N SER A 50 0.016 1.804 1.205 1.00 0.00 N ATOM 689 CA SER A 50 -0.695 1.571 -0.047 1.00 0.00 C ATOM 690 C SER A 50 -2.202 1.521 0.186 1.00 0.00 C ATOM 691 O SER A 50 -2.679 1.103 1.241 1.00 0.00 O ATOM 692 CB SER A 50 -0.223 0.267 -0.692 1.00 0.00 C ATOM 693 OG SER A 50 -1.165 -0.204 -1.640 1.00 0.00 O ATOM 0 H SER A 50 -0.374 1.313 2.009 1.00 0.00 H new ATOM 0 HA SER A 50 -0.476 2.400 -0.720 1.00 0.00 H new ATOM 0 HB2 SER A 50 0.739 0.426 -1.179 1.00 0.00 H new ATOM 0 HB3 SER A 50 -0.069 -0.488 0.079 1.00 0.00 H new ATOM 0 HG SER A 50 -0.797 -0.106 -2.543 1.00 0.00 H new ATOM 699 N PRO A 51 -2.971 1.956 -0.824 1.00 0.00 N ATOM 700 CA PRO A 51 -4.435 1.971 -0.754 1.00 0.00 C ATOM 701 C PRO A 51 -5.030 0.567 -0.777 1.00 0.00 C ATOM 702 O PRO A 51 -5.487 0.093 -1.818 1.00 0.00 O ATOM 703 CB PRO A 51 -4.842 2.745 -2.011 1.00 0.00 C ATOM 704 CG PRO A 51 -3.708 2.552 -2.958 1.00 0.00 C ATOM 705 CD PRO A 51 -2.470 2.468 -2.110 1.00 0.00 C ATOM 0 HA PRO A 51 -4.795 2.417 0.173 1.00 0.00 H new ATOM 0 HB2 PRO A 51 -5.774 2.363 -2.427 1.00 0.00 H new ATOM 0 HB3 PRO A 51 -5.000 3.801 -1.792 1.00 0.00 H new ATOM 0 HG2 PRO A 51 -3.841 1.644 -3.546 1.00 0.00 H new ATOM 0 HG3 PRO A 51 -3.643 3.381 -3.663 1.00 0.00 H new ATOM 0 HD2 PRO A 51 -1.728 1.799 -2.547 1.00 0.00 H new ATOM 0 HD3 PRO A 51 -1.994 3.442 -1.997 1.00 0.00 H new ATOM 713 N TYR A 52 -5.022 -0.093 0.375 1.00 0.00 N ATOM 714 CA TYR A 52 -5.560 -1.444 0.487 1.00 0.00 C ATOM 715 C TYR A 52 -7.068 -1.413 0.715 1.00 0.00 C ATOM 716 O TYR A 52 -7.567 -0.646 1.538 1.00 0.00 O ATOM 717 CB TYR A 52 -4.875 -2.195 1.630 1.00 0.00 C ATOM 718 CG TYR A 52 -5.346 -3.624 1.783 1.00 0.00 C ATOM 719 CD1 TYR A 52 -4.717 -4.660 1.105 1.00 0.00 C ATOM 720 CD2 TYR A 52 -6.420 -3.937 2.607 1.00 0.00 C ATOM 721 CE1 TYR A 52 -5.144 -5.966 1.242 1.00 0.00 C ATOM 722 CE2 TYR A 52 -6.853 -5.241 2.751 1.00 0.00 C ATOM 723 CZ TYR A 52 -6.212 -6.252 2.066 1.00 0.00 C ATOM 724 OH TYR A 52 -6.640 -7.552 2.206 1.00 0.00 O ATOM 0 H TYR A 52 -4.649 0.285 1.246 1.00 0.00 H new ATOM 0 HA TYR A 52 -5.364 -1.965 -0.450 1.00 0.00 H new ATOM 0 HB2 TYR A 52 -3.798 -2.192 1.462 1.00 0.00 H new ATOM 0 HB3 TYR A 52 -5.053 -1.661 2.563 1.00 0.00 H new ATOM 0 HD1 TYR A 52 -3.879 -4.440 0.459 1.00 0.00 H new ATOM 0 HD2 TYR A 52 -6.925 -3.148 3.144 1.00 0.00 H new ATOM 0 HE1 TYR A 52 -4.644 -6.759 0.706 1.00 0.00 H new ATOM 0 HE2 TYR A 52 -7.689 -5.467 3.396 1.00 0.00 H new ATOM 0 HH TYR A 52 -7.401 -7.581 2.823 1.00 0.00 H new