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 140:sc= -0.232 USER MOD Set 1.2: A 25 CYS SG : rot 180:sc= 0.00797 USER MOD Set 1.3: A 30 TYR OH : rot 180:sc= 0 USER MOD Set 1.4: A 39 HIS : no HD1:sc= -5.66! C(o=-5.2!,f=-3.8!) USER MOD Set 1.5: A 47 HIS : no HE2:sc= 0.649 K(o=-5.2,f=-11!) USER MOD Set 2.1: A 11 CYS SG : rot 152:sc= 0.145 USER MOD Set 2.2: A 14 CYS SG : rot 180:sc= -0.885 USER MOD Set 2.3: A 31 CYS SG : rot 176:sc= 2.02 USER MOD Set 2.4: A 34 CYS SG : rot 85:sc= -2.89! USER MOD Single : A 12 CYS SG : rot -35:sc= 0.133 USER MOD Single : A 15 ASN : amide:sc= -1.25 X(o=-1.2,f=-0.82) USER MOD Single : A 19 THR OG1 : rot -36:sc= 1.1 USER MOD Single : A 41 ASN : amide:sc= -5.39! K(o=-5.4!,f=-1.8) USER MOD Single : A 45 LYS NZ :NH3+ 144:sc= -0.736 (180deg=-2.86!) USER MOD Single : A 48 GLN : amide:sc= -0.461 X(o=-0.46,f=-0.28) USER MOD Single : A 49 THR OG1 : rot 180:sc= 0.0179 USER MOD Single : A 50 SER OG : rot 9:sc= 1.07 USER MOD Single : A 52 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 85 N PRO A 9 -7.545 -8.974 7.662 1.00 0.00 N ATOM 86 CA PRO A 9 -8.120 -8.166 6.582 1.00 0.00 C ATOM 87 C PRO A 9 -8.464 -6.752 7.037 1.00 0.00 C ATOM 88 O PRO A 9 -8.612 -5.845 6.217 1.00 0.00 O ATOM 89 CB PRO A 9 -9.392 -8.931 6.207 1.00 0.00 C ATOM 90 CG PRO A 9 -9.758 -9.685 7.439 1.00 0.00 C ATOM 91 CD PRO A 9 -8.459 -10.037 8.110 1.00 0.00 C ATOM 0 HA PRO A 9 -7.423 -8.037 5.754 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -10.189 -8.251 5.908 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -9.216 -9.605 5.368 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -10.385 -9.081 8.095 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -10.326 -10.582 7.193 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -8.558 -10.051 9.195 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -8.106 -11.024 7.810 1.00 0.00 H new ATOM 99 N TRP A 10 -8.589 -6.570 8.346 1.00 0.00 N ATOM 100 CA TRP A 10 -8.915 -5.265 8.909 1.00 0.00 C ATOM 101 C TRP A 10 -7.690 -4.630 9.557 1.00 0.00 C ATOM 102 O TRP A 10 -6.609 -5.220 9.575 1.00 0.00 O ATOM 103 CB TRP A 10 -10.040 -5.396 9.937 1.00 0.00 C ATOM 104 CG TRP A 10 -10.086 -6.740 10.600 1.00 0.00 C ATOM 105 CD1 TRP A 10 -9.044 -7.399 11.187 1.00 0.00 C ATOM 106 CD2 TRP A 10 -11.231 -7.587 10.741 1.00 0.00 C ATOM 107 NE1 TRP A 10 -9.472 -8.606 11.685 1.00 0.00 N ATOM 108 CE2 TRP A 10 -10.810 -8.745 11.425 1.00 0.00 C ATOM 109 CE3 TRP A 10 -12.570 -7.481 10.358 1.00 0.00 C ATOM 110 CZ2 TRP A 10 -11.682 -9.786 11.731 1.00 0.00 C ATOM 111 CZ3 TRP A 10 -13.434 -8.515 10.663 1.00 0.00 C ATOM 112 CH2 TRP A 10 -12.988 -9.655 11.345 1.00 0.00 C ATOM 0 H TRP A 10 -8.470 -7.310 9.038 1.00 0.00 H new ATOM 0 HA TRP A 10 -9.248 -4.620 8.096 1.00 0.00 H new ATOM 0 HB2 TRP A 10 -9.917 -4.627 10.699 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -10.995 -5.208 9.446 1.00 0.00 H new ATOM 0 HD1 TRP A 10 -8.032 -7.026 11.250 1.00 0.00 H new ATOM 0 HE1 TRP A 10 -8.888 -9.288 12.170 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -12.924 -6.606 9.833 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 -11.340 -10.666 12.255 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 -14.471 -8.443 10.371 1.00 0.00 H new ATOM 0 HH2 TRP A 10 -13.689 -10.445 11.570 1.00 0.00 H new ATOM 123 N CYS A 11 -7.864 -3.424 10.088 1.00 0.00 N ATOM 124 CA CYS A 11 -6.772 -2.709 10.737 1.00 0.00 C ATOM 125 C CYS A 11 -6.098 -3.584 11.790 1.00 0.00 C ATOM 126 O CYS A 11 -6.762 -4.151 12.658 1.00 0.00 O ATOM 127 CB CYS A 11 -7.291 -1.422 11.383 1.00 0.00 C ATOM 128 SG CYS A 11 -5.980 -0.332 12.024 1.00 0.00 S ATOM 0 H CYS A 11 -8.752 -2.921 10.081 1.00 0.00 H new ATOM 0 HA CYS A 11 -6.034 -2.454 9.976 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -7.880 -0.872 10.649 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -7.963 -1.684 12.200 1.00 0.00 H new ATOM 0 HG CYS A 11 -6.387 0.902 11.991 1.00 0.00 H new ATOM 133 N CYS A 12 -4.777 -3.688 11.706 1.00 0.00 N ATOM 134 CA CYS A 12 -4.012 -4.495 12.650 1.00 0.00 C ATOM 135 C CYS A 12 -4.055 -3.883 14.047 1.00 0.00 C ATOM 136 O CYS A 12 -3.498 -4.436 14.995 1.00 0.00 O ATOM 137 CB CYS A 12 -2.562 -4.627 12.183 1.00 0.00 C ATOM 138 SG CYS A 12 -1.565 -5.759 13.180 1.00 0.00 S ATOM 0 H CYS A 12 -4.213 -3.224 10.994 1.00 0.00 H new ATOM 0 HA CYS A 12 -4.464 -5.486 12.692 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -2.555 -4.969 11.148 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -2.096 -3.642 12.196 1.00 0.00 H new ATOM 0 HG CYS A 12 -1.935 -5.683 14.424 1.00 0.00 H new ATOM 144 N ILE A 13 -4.720 -2.738 14.165 1.00 0.00 N ATOM 145 CA ILE A 13 -4.835 -2.052 15.446 1.00 0.00 C ATOM 146 C ILE A 13 -6.208 -2.277 16.069 1.00 0.00 C ATOM 147 O ILE A 13 -6.332 -2.929 17.107 1.00 0.00 O ATOM 148 CB ILE A 13 -4.593 -0.538 15.297 1.00 0.00 C ATOM 149 CG1 ILE A 13 -3.196 -0.275 14.732 1.00 0.00 C ATOM 150 CG2 ILE A 13 -4.769 0.161 16.636 1.00 0.00 C ATOM 151 CD1 ILE A 13 -2.104 -0.314 15.778 1.00 0.00 C ATOM 0 H ILE A 13 -5.187 -2.267 13.390 1.00 0.00 H new ATOM 0 HA ILE A 13 -4.070 -2.472 16.099 1.00 0.00 H new ATOM 0 HB ILE A 13 -5.328 -0.135 14.600 1.00 0.00 H new ATOM 0 HG12 ILE A 13 -2.978 -1.017 13.963 1.00 0.00 H new ATOM 0 HG13 ILE A 13 -3.187 0.700 14.246 1.00 0.00 H new ATOM 0 HG21 ILE A 13 -4.595 1.230 16.514 1.00 0.00 H new ATOM 0 HG22 ILE A 13 -5.783 -0.002 17.001 1.00 0.00 H new ATOM 0 HG23 ILE A 13 -4.056 -0.243 17.354 1.00 0.00 H new ATOM 0 HD11 ILE A 13 -1.141 -0.119 15.306 1.00 0.00 H new ATOM 0 HD12 ILE A 13 -2.298 0.446 16.535 1.00 0.00 H new ATOM 0 HD13 ILE A 13 -2.085 -1.297 16.248 1.00 0.00 H new ATOM 163 N CYS A 14 -7.239 -1.735 15.428 1.00 0.00 N ATOM 164 CA CYS A 14 -8.604 -1.878 15.918 1.00 0.00 C ATOM 165 C CYS A 14 -9.270 -3.114 15.320 1.00 0.00 C ATOM 166 O CYS A 14 -10.109 -3.749 15.958 1.00 0.00 O ATOM 167 CB CYS A 14 -9.423 -0.630 15.579 1.00 0.00 C ATOM 168 SG CYS A 14 -9.230 -0.059 13.860 1.00 0.00 S ATOM 0 H CYS A 14 -7.154 -1.193 14.568 1.00 0.00 H new ATOM 0 HA CYS A 14 -8.564 -1.996 17.001 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -10.477 -0.838 15.765 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -9.133 0.176 16.253 1.00 0.00 H new ATOM 0 HG CYS A 14 -9.961 0.999 13.669 1.00 0.00 H new ATOM 173 N ASN A 15 -8.889 -3.449 14.092 1.00 0.00 N ATOM 174 CA ASN A 15 -9.449 -4.609 13.407 1.00 0.00 C ATOM 175 C ASN A 15 -10.877 -4.331 12.946 1.00 0.00 C ATOM 176 O ASN A 15 -11.716 -5.231 12.917 1.00 0.00 O ATOM 177 CB ASN A 15 -9.427 -5.830 14.328 1.00 0.00 C ATOM 178 CG ASN A 15 -8.143 -5.928 15.128 1.00 0.00 C ATOM 179 OD1 ASN A 15 -8.150 -5.805 16.353 1.00 0.00 O ATOM 180 ND2 ASN A 15 -7.031 -6.150 14.437 1.00 0.00 N ATOM 0 H ASN A 15 -8.195 -2.934 13.550 1.00 0.00 H new ATOM 0 HA ASN A 15 -8.836 -4.813 12.529 1.00 0.00 H new ATOM 0 HB2 ASN A 15 -10.275 -5.781 15.011 1.00 0.00 H new ATOM 0 HB3 ASN A 15 -9.550 -6.734 13.731 1.00 0.00 H new ATOM 0 HD21 ASN A 15 -6.136 -6.225 14.921 1.00 0.00 H new ATOM 0 HD22 ASN A 15 -7.072 -6.246 13.422 1.00 0.00 H new ATOM 187 N GLU A 16 -11.145 -3.080 12.587 1.00 0.00 N ATOM 188 CA GLU A 16 -12.471 -2.685 12.127 1.00 0.00 C ATOM 189 C GLU A 16 -12.534 -2.662 10.603 1.00 0.00 C ATOM 190 O GLU A 16 -13.258 -3.447 9.989 1.00 0.00 O ATOM 191 CB GLU A 16 -12.838 -1.307 12.684 1.00 0.00 C ATOM 192 CG GLU A 16 -13.083 -1.303 14.184 1.00 0.00 C ATOM 193 CD GLU A 16 -13.786 -0.045 14.656 1.00 0.00 C ATOM 194 OE1 GLU A 16 -15.029 0.012 14.562 1.00 0.00 O ATOM 195 OE2 GLU A 16 -13.090 0.883 15.120 1.00 0.00 O ATOM 0 H GLU A 16 -10.462 -2.323 12.606 1.00 0.00 H new ATOM 0 HA GLU A 16 -13.188 -3.420 12.492 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -12.036 -0.606 12.453 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -13.733 -0.946 12.177 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -13.683 -2.173 14.453 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -12.130 -1.399 14.704 1.00 0.00 H new ATOM 202 N ASP A 17 -11.772 -1.758 9.998 1.00 0.00 N ATOM 203 CA ASP A 17 -11.740 -1.633 8.545 1.00 0.00 C ATOM 204 C ASP A 17 -10.428 -1.008 8.082 1.00 0.00 C ATOM 205 O ASP A 17 -10.215 0.195 8.232 1.00 0.00 O ATOM 206 CB ASP A 17 -12.920 -0.790 8.059 1.00 0.00 C ATOM 207 CG ASP A 17 -14.213 -1.579 8.006 1.00 0.00 C ATOM 208 OD1 ASP A 17 -14.149 -2.810 7.801 1.00 0.00 O ATOM 209 OD2 ASP A 17 -15.289 -0.967 8.170 1.00 0.00 O ATOM 0 H ASP A 17 -11.168 -1.101 10.491 1.00 0.00 H new ATOM 0 HA ASP A 17 -11.816 -2.633 8.117 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -13.048 0.067 8.721 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -12.697 -0.396 7.067 1.00 0.00 H new ATOM 214 N ALA A 18 -9.551 -1.834 7.521 1.00 0.00 N ATOM 215 CA ALA A 18 -8.260 -1.363 7.036 1.00 0.00 C ATOM 216 C ALA A 18 -8.397 -0.697 5.670 1.00 0.00 C ATOM 217 O ALA A 18 -8.967 -1.271 4.742 1.00 0.00 O ATOM 218 CB ALA A 18 -7.269 -2.515 6.967 1.00 0.00 C ATOM 0 H ALA A 18 -9.711 -2.833 7.391 1.00 0.00 H new ATOM 0 HA ALA A 18 -7.885 -0.619 7.739 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -6.309 -2.148 6.603 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -7.140 -2.944 7.961 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -7.646 -3.279 6.288 1.00 0.00 H new ATOM 224 N THR A 19 -7.870 0.518 5.553 1.00 0.00 N ATOM 225 CA THR A 19 -7.934 1.262 4.302 1.00 0.00 C ATOM 226 C THR A 19 -6.539 1.620 3.802 1.00 0.00 C ATOM 227 O THR A 19 -6.388 2.373 2.840 1.00 0.00 O ATOM 228 CB THR A 19 -8.758 2.554 4.459 1.00 0.00 C ATOM 229 OG1 THR A 19 -8.865 3.223 3.197 1.00 0.00 O ATOM 230 CG2 THR A 19 -8.118 3.483 5.479 1.00 0.00 C ATOM 0 H THR A 19 -7.394 1.008 6.311 1.00 0.00 H new ATOM 0 HA THR A 19 -8.422 0.614 3.574 1.00 0.00 H new ATOM 0 HB THR A 19 -9.753 2.284 4.812 1.00 0.00 H new ATOM 0 HG1 THR A 19 -8.032 3.109 2.694 1.00 0.00 H new ATOM 0 HG21 THR A 19 -8.717 4.389 5.573 1.00 0.00 H new ATOM 0 HG22 THR A 19 -8.065 2.981 6.445 1.00 0.00 H new ATOM 0 HG23 THR A 19 -7.112 3.746 5.151 1.00 0.00 H new ATOM 238 N LEU A 20 -5.523 1.075 4.461 1.00 0.00 N ATOM 239 CA LEU A 20 -4.138 1.336 4.083 1.00 0.00 C ATOM 240 C LEU A 20 -3.247 0.146 4.421 1.00 0.00 C ATOM 241 O LEU A 20 -3.516 -0.595 5.367 1.00 0.00 O ATOM 242 CB LEU A 20 -3.623 2.591 4.791 1.00 0.00 C ATOM 243 CG LEU A 20 -4.581 3.782 4.826 1.00 0.00 C ATOM 244 CD1 LEU A 20 -4.247 4.701 5.992 1.00 0.00 C ATOM 245 CD2 LEU A 20 -4.531 4.546 3.511 1.00 0.00 C ATOM 0 H LEU A 20 -5.632 0.450 5.260 1.00 0.00 H new ATOM 0 HA LEU A 20 -4.106 1.495 3.005 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -3.367 2.326 5.817 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -2.701 2.906 4.303 1.00 0.00 H new ATOM 0 HG LEU A 20 -5.594 3.405 4.965 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -4.939 5.543 6.001 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -4.335 4.149 6.927 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -3.227 5.070 5.884 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -5.219 5.390 3.554 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -3.518 4.912 3.341 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -4.820 3.884 2.694 1.00 0.00 H new ATOM 257 N ARG A 21 -2.184 -0.032 3.643 1.00 0.00 N ATOM 258 CA ARG A 21 -1.253 -1.132 3.861 1.00 0.00 C ATOM 259 C ARG A 21 0.175 -0.614 4.007 1.00 0.00 C ATOM 260 O ARG A 21 0.788 -0.168 3.037 1.00 0.00 O ATOM 261 CB ARG A 21 -1.328 -2.129 2.704 1.00 0.00 C ATOM 262 CG ARG A 21 -0.244 -3.193 2.744 1.00 0.00 C ATOM 263 CD ARG A 21 0.095 -3.697 1.350 1.00 0.00 C ATOM 264 NE ARG A 21 1.017 -4.829 1.386 1.00 0.00 N ATOM 265 CZ ARG A 21 0.668 -6.049 1.781 1.00 0.00 C ATOM 266 NH1 ARG A 21 -0.576 -6.292 2.172 1.00 0.00 N ATOM 267 NH2 ARG A 21 1.564 -7.027 1.786 1.00 0.00 N ATOM 0 H ARG A 21 -1.946 0.572 2.856 1.00 0.00 H new ATOM 0 HA ARG A 21 -1.536 -1.636 4.785 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -2.303 -2.616 2.718 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -1.257 -1.585 1.762 1.00 0.00 H new ATOM 0 HG2 ARG A 21 0.652 -2.784 3.212 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -0.574 -4.027 3.363 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -0.821 -3.992 0.839 1.00 0.00 H new ATOM 0 HD3 ARG A 21 0.538 -2.887 0.770 1.00 0.00 H new ATOM 0 HE ARG A 21 1.981 -4.675 1.092 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -1.267 -5.542 2.170 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -0.842 -7.229 2.475 1.00 0.00 H new ATOM 0 HH21 ARG A 21 2.522 -6.843 1.487 1.00 0.00 H new ATOM 0 HH22 ARG A 21 1.295 -7.963 2.089 1.00 0.00 H new ATOM 281 N CYS A 22 0.699 -0.676 5.227 1.00 0.00 N ATOM 282 CA CYS A 22 2.054 -0.213 5.502 1.00 0.00 C ATOM 283 C CYS A 22 3.081 -1.272 5.111 1.00 0.00 C ATOM 284 O CYS A 22 3.003 -2.418 5.552 1.00 0.00 O ATOM 285 CB CYS A 22 2.205 0.137 6.984 1.00 0.00 C ATOM 286 SG CYS A 22 3.737 1.038 7.383 1.00 0.00 S ATOM 0 H CYS A 22 0.205 -1.042 6.041 1.00 0.00 H new ATOM 0 HA CYS A 22 2.234 0.681 4.904 1.00 0.00 H new ATOM 0 HB2 CYS A 22 1.351 0.740 7.293 1.00 0.00 H new ATOM 0 HB3 CYS A 22 2.174 -0.783 7.568 1.00 0.00 H new ATOM 0 HG CYS A 22 3.480 1.966 8.257 1.00 0.00 H new ATOM 291 N ALA A 23 4.042 -0.879 4.282 1.00 0.00 N ATOM 292 CA ALA A 23 5.085 -1.793 3.833 1.00 0.00 C ATOM 293 C ALA A 23 6.182 -1.932 4.883 1.00 0.00 C ATOM 294 O ALA A 23 6.745 -3.010 5.068 1.00 0.00 O ATOM 295 CB ALA A 23 5.672 -1.317 2.513 1.00 0.00 C ATOM 0 H ALA A 23 4.120 0.067 3.908 1.00 0.00 H new ATOM 0 HA ALA A 23 4.634 -2.774 3.684 1.00 0.00 H new ATOM 0 HB1 ALA A 23 6.450 -2.009 2.190 1.00 0.00 H new ATOM 0 HB2 ALA A 23 4.886 -1.276 1.759 1.00 0.00 H new ATOM 0 HB3 ALA A 23 6.102 -0.324 2.643 1.00 0.00 H new ATOM 301 N GLY A 24 6.481 -0.832 5.569 1.00 0.00 N ATOM 302 CA GLY A 24 7.511 -0.853 6.591 1.00 0.00 C ATOM 303 C GLY A 24 7.101 -1.655 7.810 1.00 0.00 C ATOM 304 O GLY A 24 7.946 -2.060 8.609 1.00 0.00 O ATOM 0 H GLY A 24 6.028 0.072 5.435 1.00 0.00 H new ATOM 0 HA2 GLY A 24 8.425 -1.275 6.173 1.00 0.00 H new ATOM 0 HA3 GLY A 24 7.740 0.169 6.892 1.00 0.00 H new ATOM 308 N CYS A 25 5.800 -1.883 7.957 1.00 0.00 N ATOM 309 CA CYS A 25 5.279 -2.640 9.088 1.00 0.00 C ATOM 310 C CYS A 25 4.915 -4.062 8.671 1.00 0.00 C ATOM 311 O CYS A 25 4.025 -4.682 9.252 1.00 0.00 O ATOM 312 CB CYS A 25 4.051 -1.939 9.675 1.00 0.00 C ATOM 313 SG CYS A 25 4.444 -0.676 10.928 1.00 0.00 S ATOM 0 H CYS A 25 5.087 -1.554 7.306 1.00 0.00 H new ATOM 0 HA CYS A 25 6.059 -2.692 9.848 1.00 0.00 H new ATOM 0 HB2 CYS A 25 3.492 -1.470 8.865 1.00 0.00 H new ATOM 0 HB3 CYS A 25 3.397 -2.688 10.122 1.00 0.00 H new ATOM 0 HG CYS A 25 3.343 -0.139 11.363 1.00 0.00 H new ATOM 318 N ASP A 26 5.611 -4.571 7.660 1.00 0.00 N ATOM 319 CA ASP A 26 5.363 -5.920 7.165 1.00 0.00 C ATOM 320 C ASP A 26 4.001 -6.007 6.483 1.00 0.00 C ATOM 321 O ASP A 26 3.246 -6.954 6.701 1.00 0.00 O ATOM 322 CB ASP A 26 5.438 -6.929 8.312 1.00 0.00 C ATOM 323 CG ASP A 26 6.706 -6.783 9.130 1.00 0.00 C ATOM 324 OD1 ASP A 26 7.783 -6.591 8.527 1.00 0.00 O ATOM 325 OD2 ASP A 26 6.622 -6.858 10.373 1.00 0.00 O ATOM 0 H ASP A 26 6.351 -4.070 7.168 1.00 0.00 H new ATOM 0 HA ASP A 26 6.133 -6.158 6.431 1.00 0.00 H new ATOM 0 HB2 ASP A 26 4.573 -6.800 8.962 1.00 0.00 H new ATOM 0 HB3 ASP A 26 5.385 -7.940 7.907 1.00 0.00 H new ATOM 330 N GLY A 27 3.694 -5.012 5.656 1.00 0.00 N ATOM 331 CA GLY A 27 2.423 -4.995 4.956 1.00 0.00 C ATOM 332 C GLY A 27 1.240 -4.980 5.903 1.00 0.00 C ATOM 333 O GLY A 27 0.181 -5.527 5.593 1.00 0.00 O ATOM 0 H GLY A 27 4.303 -4.218 5.459 1.00 0.00 H new ATOM 0 HA2 GLY A 27 2.379 -4.118 4.311 1.00 0.00 H new ATOM 0 HA3 GLY A 27 2.356 -5.870 4.310 1.00 0.00 H new ATOM 337 N ASP A 28 1.419 -4.354 7.061 1.00 0.00 N ATOM 338 CA ASP A 28 0.357 -4.271 8.057 1.00 0.00 C ATOM 339 C ASP A 28 -0.748 -3.325 7.596 1.00 0.00 C ATOM 340 O ASP A 28 -0.489 -2.169 7.259 1.00 0.00 O ATOM 341 CB ASP A 28 0.922 -3.799 9.398 1.00 0.00 C ATOM 342 CG ASP A 28 1.517 -4.935 10.207 1.00 0.00 C ATOM 343 OD1 ASP A 28 1.101 -6.093 9.998 1.00 0.00 O ATOM 344 OD2 ASP A 28 2.397 -4.665 11.051 1.00 0.00 O ATOM 0 H ASP A 28 2.289 -3.897 7.333 1.00 0.00 H new ATOM 0 HA ASP A 28 -0.069 -5.266 8.181 1.00 0.00 H new ATOM 0 HB2 ASP A 28 1.687 -3.043 9.221 1.00 0.00 H new ATOM 0 HB3 ASP A 28 0.130 -3.322 9.975 1.00 0.00 H new ATOM 349 N LEU A 29 -1.979 -3.824 7.582 1.00 0.00 N ATOM 350 CA LEU A 29 -3.124 -3.024 7.161 1.00 0.00 C ATOM 351 C LEU A 29 -3.581 -2.096 8.281 1.00 0.00 C ATOM 352 O LEU A 29 -3.948 -2.548 9.366 1.00 0.00 O ATOM 353 CB LEU A 29 -4.277 -3.934 6.735 1.00 0.00 C ATOM 354 CG LEU A 29 -3.944 -4.993 5.684 1.00 0.00 C ATOM 355 CD1 LEU A 29 -5.158 -5.864 5.399 1.00 0.00 C ATOM 356 CD2 LEU A 29 -3.444 -4.337 4.405 1.00 0.00 C ATOM 0 H LEU A 29 -2.210 -4.779 7.857 1.00 0.00 H new ATOM 0 HA LEU A 29 -2.817 -2.414 6.311 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -4.661 -4.439 7.621 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -5.083 -3.309 6.350 1.00 0.00 H new ATOM 0 HG LEU A 29 -3.151 -5.629 6.077 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -4.901 -6.612 4.649 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -5.471 -6.363 6.316 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -5.973 -5.242 5.028 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -3.212 -5.106 3.668 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -4.215 -3.676 4.009 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -2.546 -3.758 4.620 1.00 0.00 H new ATOM 368 N TYR A 30 -3.558 -0.795 8.011 1.00 0.00 N ATOM 369 CA TYR A 30 -3.970 0.198 8.996 1.00 0.00 C ATOM 370 C TYR A 30 -5.180 0.985 8.503 1.00 0.00 C ATOM 371 O TYR A 30 -5.528 0.937 7.323 1.00 0.00 O ATOM 372 CB TYR A 30 -2.815 1.153 9.301 1.00 0.00 C ATOM 373 CG TYR A 30 -1.801 0.588 10.270 1.00 0.00 C ATOM 374 CD1 TYR A 30 -1.964 0.736 11.642 1.00 0.00 C ATOM 375 CD2 TYR A 30 -0.679 -0.092 9.813 1.00 0.00 C ATOM 376 CE1 TYR A 30 -1.040 0.222 12.531 1.00 0.00 C ATOM 377 CE2 TYR A 30 0.250 -0.611 10.695 1.00 0.00 C ATOM 378 CZ TYR A 30 0.065 -0.451 12.052 1.00 0.00 C ATOM 379 OH TYR A 30 0.988 -0.965 12.934 1.00 0.00 O ATOM 0 H TYR A 30 -3.258 -0.404 7.118 1.00 0.00 H new ATOM 0 HA TYR A 30 -4.249 -0.327 9.909 1.00 0.00 H new ATOM 0 HB2 TYR A 30 -2.311 1.409 8.369 1.00 0.00 H new ATOM 0 HB3 TYR A 30 -3.219 2.079 9.710 1.00 0.00 H new ATOM 0 HD1 TYR A 30 -2.828 1.262 12.020 1.00 0.00 H new ATOM 0 HD2 TYR A 30 -0.530 -0.217 8.751 1.00 0.00 H new ATOM 0 HE1 TYR A 30 -1.182 0.346 13.594 1.00 0.00 H new ATOM 0 HE2 TYR A 30 1.116 -1.139 10.323 1.00 0.00 H new ATOM 0 HH TYR A 30 1.705 -1.410 12.435 1.00 0.00 H new ATOM 389 N CYS A 31 -5.817 1.711 9.416 1.00 0.00 N ATOM 390 CA CYS A 31 -6.988 2.510 9.077 1.00 0.00 C ATOM 391 C CYS A 31 -6.610 3.976 8.889 1.00 0.00 C ATOM 392 O CYS A 31 -5.431 4.328 8.880 1.00 0.00 O ATOM 393 CB CYS A 31 -8.052 2.382 10.168 1.00 0.00 C ATOM 394 SG CYS A 31 -7.467 2.834 11.833 1.00 0.00 S ATOM 0 H CYS A 31 -5.541 1.762 10.397 1.00 0.00 H new ATOM 0 HA CYS A 31 -7.394 2.134 8.138 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -8.901 3.014 9.909 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -8.415 1.354 10.188 1.00 0.00 H new ATOM 0 HG CYS A 31 -8.459 2.776 12.672 1.00 0.00 H new ATOM 399 N ALA A 32 -7.620 4.827 8.738 1.00 0.00 N ATOM 400 CA ALA A 32 -7.394 6.255 8.553 1.00 0.00 C ATOM 401 C ALA A 32 -7.169 6.954 9.889 1.00 0.00 C ATOM 402 O ALA A 32 -6.836 8.138 9.933 1.00 0.00 O ATOM 403 CB ALA A 32 -8.569 6.884 7.818 1.00 0.00 C ATOM 0 H ALA A 32 -8.602 4.552 8.740 1.00 0.00 H new ATOM 0 HA ALA A 32 -6.493 6.380 7.952 1.00 0.00 H new ATOM 0 HB1 ALA A 32 -8.387 7.951 7.687 1.00 0.00 H new ATOM 0 HB2 ALA A 32 -8.682 6.412 6.842 1.00 0.00 H new ATOM 0 HB3 ALA A 32 -9.480 6.740 8.398 1.00 0.00 H new ATOM 409 N ARG A 33 -7.354 6.213 10.977 1.00 0.00 N ATOM 410 CA ARG A 33 -7.173 6.763 12.316 1.00 0.00 C ATOM 411 C ARG A 33 -5.851 6.297 12.920 1.00 0.00 C ATOM 412 O ARG A 33 -4.873 7.044 12.950 1.00 0.00 O ATOM 413 CB ARG A 33 -8.334 6.349 13.221 1.00 0.00 C ATOM 414 CG ARG A 33 -8.248 6.928 14.624 1.00 0.00 C ATOM 415 CD ARG A 33 -7.691 5.915 15.612 1.00 0.00 C ATOM 416 NE ARG A 33 -7.709 6.420 16.982 1.00 0.00 N ATOM 417 CZ ARG A 33 -7.426 5.673 18.044 1.00 0.00 C ATOM 418 NH1 ARG A 33 -7.106 4.396 17.894 1.00 0.00 N ATOM 419 NH2 ARG A 33 -7.464 6.205 19.259 1.00 0.00 N ATOM 0 H ARG A 33 -7.629 5.231 10.958 1.00 0.00 H new ATOM 0 HA ARG A 33 -7.153 7.850 12.237 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -9.271 6.665 12.763 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -8.362 5.261 13.287 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -7.614 7.815 14.614 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -9.238 7.247 14.948 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -8.275 4.996 15.557 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -6.669 5.661 15.333 1.00 0.00 H new ATOM 0 HE ARG A 33 -7.952 7.399 17.132 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -7.076 3.984 16.961 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -6.889 3.825 18.711 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -7.711 7.188 19.378 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -7.247 5.631 20.074 1.00 0.00 H new ATOM 433 N CYS A 34 -5.831 5.058 13.401 1.00 0.00 N ATOM 434 CA CYS A 34 -4.631 4.492 14.006 1.00 0.00 C ATOM 435 C CYS A 34 -3.387 4.875 13.208 1.00 0.00 C ATOM 436 O CYS A 34 -2.289 4.967 13.757 1.00 0.00 O ATOM 437 CB CYS A 34 -4.747 2.969 14.091 1.00 0.00 C ATOM 438 SG CYS A 34 -6.237 2.385 14.961 1.00 0.00 S ATOM 0 H CYS A 34 -6.632 4.427 13.383 1.00 0.00 H new ATOM 0 HA CYS A 34 -4.535 4.899 15.013 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -4.744 2.558 13.081 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -3.866 2.576 14.598 1.00 0.00 H new ATOM 0 HG CYS A 34 -7.235 2.339 14.129 1.00 0.00 H new ATOM 443 N PHE A 35 -3.569 5.097 11.911 1.00 0.00 N ATOM 444 CA PHE A 35 -2.462 5.469 11.037 1.00 0.00 C ATOM 445 C PHE A 35 -2.175 6.964 11.129 1.00 0.00 C ATOM 446 O PHE A 35 -1.065 7.374 11.469 1.00 0.00 O ATOM 447 CB PHE A 35 -2.777 5.087 9.589 1.00 0.00 C ATOM 448 CG PHE A 35 -1.618 5.275 8.653 1.00 0.00 C ATOM 449 CD1 PHE A 35 -0.493 4.472 8.753 1.00 0.00 C ATOM 450 CD2 PHE A 35 -1.652 6.255 7.674 1.00 0.00 C ATOM 451 CE1 PHE A 35 0.576 4.644 7.893 1.00 0.00 C ATOM 452 CE2 PHE A 35 -0.587 6.432 6.812 1.00 0.00 C ATOM 453 CZ PHE A 35 0.528 5.624 6.921 1.00 0.00 C ATOM 0 H PHE A 35 -4.472 5.026 11.442 1.00 0.00 H new ATOM 0 HA PHE A 35 -1.575 4.926 11.364 1.00 0.00 H new ATOM 0 HB2 PHE A 35 -3.093 4.044 9.558 1.00 0.00 H new ATOM 0 HB3 PHE A 35 -3.617 5.686 9.238 1.00 0.00 H new ATOM 0 HD1 PHE A 35 -0.451 3.704 9.511 1.00 0.00 H new ATOM 0 HD2 PHE A 35 -2.522 6.888 7.584 1.00 0.00 H new ATOM 0 HE1 PHE A 35 1.448 4.013 7.981 1.00 0.00 H new ATOM 0 HE2 PHE A 35 -0.626 7.201 6.054 1.00 0.00 H new ATOM 0 HZ PHE A 35 1.361 5.758 6.247 1.00 0.00 H new ATOM 463 N ARG A 36 -3.184 7.774 10.824 1.00 0.00 N ATOM 464 CA ARG A 36 -3.040 9.224 10.870 1.00 0.00 C ATOM 465 C ARG A 36 -2.813 9.703 12.302 1.00 0.00 C ATOM 466 O ARG A 36 -2.536 10.878 12.536 1.00 0.00 O ATOM 467 CB ARG A 36 -4.282 9.900 10.287 1.00 0.00 C ATOM 468 CG ARG A 36 -5.398 10.102 11.299 1.00 0.00 C ATOM 469 CD ARG A 36 -6.545 10.909 10.711 1.00 0.00 C ATOM 470 NE ARG A 36 -7.511 11.311 11.729 1.00 0.00 N ATOM 471 CZ ARG A 36 -8.493 12.178 11.510 1.00 0.00 C ATOM 472 NH1 ARG A 36 -8.638 12.732 10.314 1.00 0.00 N ATOM 473 NH2 ARG A 36 -9.332 12.493 12.488 1.00 0.00 N ATOM 0 H ARG A 36 -4.110 7.451 10.543 1.00 0.00 H new ATOM 0 HA ARG A 36 -2.171 9.496 10.271 1.00 0.00 H new ATOM 0 HB2 ARG A 36 -3.998 10.868 9.874 1.00 0.00 H new ATOM 0 HB3 ARG A 36 -4.658 9.298 9.460 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -5.768 9.132 11.633 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -5.005 10.613 12.178 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -6.148 11.796 10.218 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -7.049 10.318 9.946 1.00 0.00 H new ATOM 0 HE ARG A 36 -7.427 10.903 12.660 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -7.995 12.493 9.560 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -9.393 13.398 10.148 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -9.223 12.069 13.409 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -10.086 13.159 12.319 1.00 0.00 H new ATOM 487 N GLU A 37 -2.932 8.783 13.254 1.00 0.00 N ATOM 488 CA GLU A 37 -2.741 9.112 14.661 1.00 0.00 C ATOM 489 C GLU A 37 -1.329 8.754 15.117 1.00 0.00 C ATOM 490 O GLU A 37 -0.697 9.503 15.860 1.00 0.00 O ATOM 491 CB GLU A 37 -3.768 8.376 15.524 1.00 0.00 C ATOM 492 CG GLU A 37 -3.306 7.003 15.983 1.00 0.00 C ATOM 493 CD GLU A 37 -2.373 7.070 17.177 1.00 0.00 C ATOM 494 OE1 GLU A 37 -2.036 8.195 17.602 1.00 0.00 O ATOM 495 OE2 GLU A 37 -1.980 6.000 17.685 1.00 0.00 O ATOM 0 H GLU A 37 -3.160 7.805 13.076 1.00 0.00 H new ATOM 0 HA GLU A 37 -2.881 10.187 14.778 1.00 0.00 H new ATOM 0 HB2 GLU A 37 -3.997 8.984 16.399 1.00 0.00 H new ATOM 0 HB3 GLU A 37 -4.694 8.268 14.959 1.00 0.00 H new ATOM 0 HG2 GLU A 37 -4.176 6.398 16.240 1.00 0.00 H new ATOM 0 HG3 GLU A 37 -2.800 6.500 15.159 1.00 0.00 H new ATOM 502 N GLY A 38 -0.841 7.603 14.664 1.00 0.00 N ATOM 503 CA GLY A 38 0.492 7.166 15.035 1.00 0.00 C ATOM 504 C GLY A 38 1.478 7.273 13.888 1.00 0.00 C ATOM 505 O GLY A 38 2.635 7.643 14.087 1.00 0.00 O ATOM 0 H GLY A 38 -1.345 6.966 14.047 1.00 0.00 H new ATOM 0 HA2 GLY A 38 0.848 7.766 15.873 1.00 0.00 H new ATOM 0 HA3 GLY A 38 0.450 6.132 15.378 1.00 0.00 H new ATOM 509 N HIS A 39 1.020 6.945 12.684 1.00 0.00 N ATOM 510 CA HIS A 39 1.870 7.005 11.500 1.00 0.00 C ATOM 511 C HIS A 39 1.899 8.416 10.922 1.00 0.00 C ATOM 512 O HIS A 39 1.789 8.604 9.710 1.00 0.00 O ATOM 513 CB HIS A 39 1.377 6.018 10.442 1.00 0.00 C ATOM 514 CG HIS A 39 1.757 4.597 10.725 1.00 0.00 C ATOM 515 ND1 HIS A 39 0.952 3.730 11.434 1.00 0.00 N ATOM 516 CD2 HIS A 39 2.862 3.892 10.389 1.00 0.00 C ATOM 517 CE1 HIS A 39 1.547 2.554 11.523 1.00 0.00 C ATOM 518 NE2 HIS A 39 2.708 2.625 10.896 1.00 0.00 N ATOM 0 H HIS A 39 0.065 6.635 12.503 1.00 0.00 H new ATOM 0 HA HIS A 39 2.883 6.733 11.797 1.00 0.00 H new ATOM 0 HB2 HIS A 39 0.292 6.088 10.370 1.00 0.00 H new ATOM 0 HB3 HIS A 39 1.780 6.307 9.471 1.00 0.00 H new ATOM 0 HD2 HIS A 39 3.708 4.258 9.826 1.00 0.00 H new ATOM 0 HE1 HIS A 39 1.152 1.682 12.023 1.00 0.00 H new ATOM 0 HE2 HIS A 39 3.380 1.863 10.804 1.00 0.00 H new ATOM 526 N ASP A 40 2.045 9.406 11.797 1.00 0.00 N ATOM 527 CA ASP A 40 2.088 10.800 11.373 1.00 0.00 C ATOM 528 C ASP A 40 3.223 11.545 12.070 1.00 0.00 C ATOM 529 O ASP A 40 3.430 12.736 11.840 1.00 0.00 O ATOM 530 CB ASP A 40 0.754 11.487 11.669 1.00 0.00 C ATOM 531 CG ASP A 40 0.465 12.628 10.714 1.00 0.00 C ATOM 532 OD1 ASP A 40 1.155 13.666 10.803 1.00 0.00 O ATOM 533 OD2 ASP A 40 -0.449 12.483 9.876 1.00 0.00 O ATOM 0 H ASP A 40 2.135 9.268 12.804 1.00 0.00 H new ATOM 0 HA ASP A 40 2.268 10.822 10.298 1.00 0.00 H new ATOM 0 HB2 ASP A 40 -0.050 10.754 11.608 1.00 0.00 H new ATOM 0 HB3 ASP A 40 0.763 11.866 12.691 1.00 0.00 H new ATOM 538 N ASN A 41 3.953 10.835 12.924 1.00 0.00 N ATOM 539 CA ASN A 41 5.066 11.430 13.656 1.00 0.00 C ATOM 540 C ASN A 41 6.300 10.535 13.591 1.00 0.00 C ATOM 541 O ASN A 41 7.431 11.013 13.670 1.00 0.00 O ATOM 542 CB ASN A 41 4.673 11.670 15.115 1.00 0.00 C ATOM 543 CG ASN A 41 3.385 10.963 15.492 1.00 0.00 C ATOM 544 OD1 ASN A 41 2.478 11.566 16.065 1.00 0.00 O ATOM 545 ND2 ASN A 41 3.300 9.678 15.169 1.00 0.00 N ATOM 0 H ASN A 41 3.794 9.848 13.126 1.00 0.00 H new ATOM 0 HA ASN A 41 5.307 12.385 13.189 1.00 0.00 H new ATOM 0 HB2 ASN A 41 5.477 11.326 15.766 1.00 0.00 H new ATOM 0 HB3 ASN A 41 4.560 12.740 15.286 1.00 0.00 H new ATOM 0 HD21 ASN A 41 2.457 9.150 15.396 1.00 0.00 H new ATOM 0 HD22 ASN A 41 4.077 9.219 14.694 1.00 0.00 H new ATOM 552 N PHE A 42 6.073 9.233 13.446 1.00 0.00 N ATOM 553 CA PHE A 42 7.166 8.271 13.371 1.00 0.00 C ATOM 554 C PHE A 42 7.966 8.456 12.084 1.00 0.00 C ATOM 555 O PHE A 42 7.716 9.383 11.314 1.00 0.00 O ATOM 556 CB PHE A 42 6.622 6.843 13.445 1.00 0.00 C ATOM 557 CG PHE A 42 7.616 5.849 13.975 1.00 0.00 C ATOM 558 CD1 PHE A 42 8.118 5.971 15.261 1.00 0.00 C ATOM 559 CD2 PHE A 42 8.048 4.794 13.188 1.00 0.00 C ATOM 560 CE1 PHE A 42 9.033 5.058 15.750 1.00 0.00 C ATOM 561 CE2 PHE A 42 8.963 3.878 13.672 1.00 0.00 C ATOM 562 CZ PHE A 42 9.455 4.010 14.956 1.00 0.00 C ATOM 0 H PHE A 42 5.143 8.821 13.378 1.00 0.00 H new ATOM 0 HA PHE A 42 7.829 8.445 14.219 1.00 0.00 H new ATOM 0 HB2 PHE A 42 5.736 6.833 14.080 1.00 0.00 H new ATOM 0 HB3 PHE A 42 6.304 6.532 12.450 1.00 0.00 H new ATOM 0 HD1 PHE A 42 7.791 6.788 15.887 1.00 0.00 H new ATOM 0 HD2 PHE A 42 7.665 4.686 12.184 1.00 0.00 H new ATOM 0 HE1 PHE A 42 9.418 5.164 16.753 1.00 0.00 H new ATOM 0 HE2 PHE A 42 9.293 3.061 13.048 1.00 0.00 H new ATOM 0 HZ PHE A 42 10.168 3.295 15.338 1.00 0.00 H new ATOM 572 N ASP A 43 8.928 7.568 11.860 1.00 0.00 N ATOM 573 CA ASP A 43 9.765 7.632 10.668 1.00 0.00 C ATOM 574 C ASP A 43 8.995 7.161 9.438 1.00 0.00 C ATOM 575 O ASP A 43 9.507 6.381 8.633 1.00 0.00 O ATOM 576 CB ASP A 43 11.022 6.781 10.855 1.00 0.00 C ATOM 577 CG ASP A 43 12.012 7.415 11.813 1.00 0.00 C ATOM 578 OD1 ASP A 43 12.690 8.383 11.410 1.00 0.00 O ATOM 579 OD2 ASP A 43 12.110 6.942 12.964 1.00 0.00 O ATOM 0 H ASP A 43 9.148 6.795 12.488 1.00 0.00 H new ATOM 0 HA ASP A 43 10.059 8.671 10.515 1.00 0.00 H new ATOM 0 HB2 ASP A 43 10.739 5.797 11.228 1.00 0.00 H new ATOM 0 HB3 ASP A 43 11.502 6.630 9.888 1.00 0.00 H new ATOM 584 N LEU A 44 7.764 7.638 9.298 1.00 0.00 N ATOM 585 CA LEU A 44 6.922 7.266 8.166 1.00 0.00 C ATOM 586 C LEU A 44 7.576 7.663 6.847 1.00 0.00 C ATOM 587 O LEU A 44 7.130 7.259 5.773 1.00 0.00 O ATOM 588 CB LEU A 44 5.548 7.927 8.287 1.00 0.00 C ATOM 589 CG LEU A 44 4.781 7.650 9.580 1.00 0.00 C ATOM 590 CD1 LEU A 44 5.138 6.277 10.129 1.00 0.00 C ATOM 591 CD2 LEU A 44 5.067 8.730 10.613 1.00 0.00 C ATOM 0 H LEU A 44 7.326 8.284 9.955 1.00 0.00 H new ATOM 0 HA LEU A 44 6.799 6.183 8.177 1.00 0.00 H new ATOM 0 HB2 LEU A 44 5.676 9.005 8.188 1.00 0.00 H new ATOM 0 HB3 LEU A 44 4.935 7.600 7.447 1.00 0.00 H new ATOM 0 HG LEU A 44 3.714 7.663 9.356 1.00 0.00 H new ATOM 0 HD11 LEU A 44 4.582 6.097 11.049 1.00 0.00 H new ATOM 0 HD12 LEU A 44 4.881 5.513 9.395 1.00 0.00 H new ATOM 0 HD13 LEU A 44 6.207 6.235 10.337 1.00 0.00 H new ATOM 0 HD21 LEU A 44 4.512 8.516 11.527 1.00 0.00 H new ATOM 0 HD22 LEU A 44 6.134 8.750 10.833 1.00 0.00 H new ATOM 0 HD23 LEU A 44 4.759 9.699 10.221 1.00 0.00 H new ATOM 603 N LYS A 45 8.639 8.456 6.935 1.00 0.00 N ATOM 604 CA LYS A 45 9.359 8.906 5.749 1.00 0.00 C ATOM 605 C LYS A 45 9.706 7.728 4.844 1.00 0.00 C ATOM 606 O LYS A 45 9.979 7.906 3.658 1.00 0.00 O ATOM 607 CB LYS A 45 10.635 9.647 6.153 1.00 0.00 C ATOM 608 CG LYS A 45 11.543 8.841 7.067 1.00 0.00 C ATOM 609 CD LYS A 45 12.492 9.740 7.843 1.00 0.00 C ATOM 610 CE LYS A 45 13.679 10.162 6.992 1.00 0.00 C ATOM 611 NZ LYS A 45 13.284 11.128 5.929 1.00 0.00 N ATOM 0 H LYS A 45 9.021 8.800 7.816 1.00 0.00 H new ATOM 0 HA LYS A 45 8.711 9.587 5.197 1.00 0.00 H new ATOM 0 HB2 LYS A 45 11.188 9.919 5.254 1.00 0.00 H new ATOM 0 HB3 LYS A 45 10.363 10.576 6.653 1.00 0.00 H new ATOM 0 HG2 LYS A 45 10.938 8.261 7.764 1.00 0.00 H new ATOM 0 HG3 LYS A 45 12.117 8.129 6.475 1.00 0.00 H new ATOM 0 HD2 LYS A 45 11.957 10.625 8.187 1.00 0.00 H new ATOM 0 HD3 LYS A 45 12.847 9.216 8.731 1.00 0.00 H new ATOM 0 HE2 LYS A 45 14.440 10.614 7.629 1.00 0.00 H new ATOM 0 HE3 LYS A 45 14.129 9.281 6.534 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 14.046 11.822 5.790 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 13.116 10.616 5.040 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 12.414 11.621 6.214 1.00 0.00 H new ATOM 625 N GLU A 46 9.693 6.526 5.413 1.00 0.00 N ATOM 626 CA GLU A 46 10.007 5.320 4.656 1.00 0.00 C ATOM 627 C GLU A 46 8.784 4.414 4.545 1.00 0.00 C ATOM 628 O GLU A 46 8.591 3.732 3.538 1.00 0.00 O ATOM 629 CB GLU A 46 11.160 4.562 5.316 1.00 0.00 C ATOM 630 CG GLU A 46 12.493 5.286 5.232 1.00 0.00 C ATOM 631 CD GLU A 46 13.668 4.384 5.554 1.00 0.00 C ATOM 632 OE1 GLU A 46 13.727 3.869 6.690 1.00 0.00 O ATOM 633 OE2 GLU A 46 14.530 4.195 4.670 1.00 0.00 O ATOM 0 H GLU A 46 9.469 6.362 6.394 1.00 0.00 H new ATOM 0 HA GLU A 46 10.308 5.620 3.652 1.00 0.00 H new ATOM 0 HB2 GLU A 46 10.916 4.388 6.364 1.00 0.00 H new ATOM 0 HB3 GLU A 46 11.257 3.584 4.845 1.00 0.00 H new ATOM 0 HG2 GLU A 46 12.618 5.695 4.229 1.00 0.00 H new ATOM 0 HG3 GLU A 46 12.488 6.130 5.922 1.00 0.00 H new ATOM 640 N HIS A 47 7.961 4.410 5.589 1.00 0.00 N ATOM 641 CA HIS A 47 6.757 3.588 5.611 1.00 0.00 C ATOM 642 C HIS A 47 5.850 3.921 4.429 1.00 0.00 C ATOM 643 O HIS A 47 4.951 4.753 4.542 1.00 0.00 O ATOM 644 CB HIS A 47 5.999 3.791 6.923 1.00 0.00 C ATOM 645 CG HIS A 47 6.728 3.269 8.123 1.00 0.00 C ATOM 646 ND1 HIS A 47 6.205 2.309 8.963 1.00 0.00 N ATOM 647 CD2 HIS A 47 7.948 3.578 8.621 1.00 0.00 C ATOM 648 CE1 HIS A 47 7.071 2.051 9.926 1.00 0.00 C ATOM 649 NE2 HIS A 47 8.138 2.807 9.741 1.00 0.00 N ATOM 0 H HIS A 47 8.106 4.967 6.431 1.00 0.00 H new ATOM 0 HA HIS A 47 7.059 2.544 5.532 1.00 0.00 H new ATOM 0 HB2 HIS A 47 5.805 4.855 7.060 1.00 0.00 H new ATOM 0 HB3 HIS A 47 5.030 3.297 6.853 1.00 0.00 H new ATOM 0 HD1 HIS A 47 5.292 1.867 8.857 1.00 0.00 H new ATOM 0 HD2 HIS A 47 8.643 4.297 8.213 1.00 0.00 H new ATOM 0 HE1 HIS A 47 6.931 1.342 10.729 1.00 0.00 H new ATOM 657 N GLN A 48 6.095 3.266 3.299 1.00 0.00 N ATOM 658 CA GLN A 48 5.302 3.495 2.097 1.00 0.00 C ATOM 659 C GLN A 48 4.003 2.697 2.143 1.00 0.00 C ATOM 660 O GLN A 48 4.014 1.467 2.077 1.00 0.00 O ATOM 661 CB GLN A 48 6.104 3.115 0.851 1.00 0.00 C ATOM 662 CG GLN A 48 7.336 3.979 0.634 1.00 0.00 C ATOM 663 CD GLN A 48 7.026 5.462 0.686 1.00 0.00 C ATOM 664 OE1 GLN A 48 6.404 6.010 -0.225 1.00 0.00 O ATOM 665 NE2 GLN A 48 7.458 6.121 1.755 1.00 0.00 N ATOM 0 H GLN A 48 6.836 2.573 3.191 1.00 0.00 H new ATOM 0 HA GLN A 48 5.055 4.556 2.051 1.00 0.00 H new ATOM 0 HB2 GLN A 48 6.411 2.072 0.931 1.00 0.00 H new ATOM 0 HB3 GLN A 48 5.458 3.191 -0.024 1.00 0.00 H new ATOM 0 HG2 GLN A 48 8.080 3.741 1.394 1.00 0.00 H new ATOM 0 HG3 GLN A 48 7.778 3.738 -0.333 1.00 0.00 H new ATOM 0 HE21 GLN A 48 7.970 5.627 2.486 1.00 0.00 H new ATOM 0 HE22 GLN A 48 7.278 7.121 1.845 1.00 0.00 H new ATOM 674 N THR A 49 2.883 3.405 2.256 1.00 0.00 N ATOM 675 CA THR A 49 1.576 2.763 2.312 1.00 0.00 C ATOM 676 C THR A 49 0.925 2.720 0.935 1.00 0.00 C ATOM 677 O THR A 49 1.496 3.193 -0.047 1.00 0.00 O ATOM 678 CB THR A 49 0.634 3.491 3.290 1.00 0.00 C ATOM 679 OG1 THR A 49 0.747 4.908 3.117 1.00 0.00 O ATOM 680 CG2 THR A 49 0.960 3.123 4.730 1.00 0.00 C ATOM 0 H THR A 49 2.855 4.423 2.310 1.00 0.00 H new ATOM 0 HA THR A 49 1.739 1.745 2.666 1.00 0.00 H new ATOM 0 HB THR A 49 -0.388 3.180 3.074 1.00 0.00 H new ATOM 0 HG1 THR A 49 0.144 5.363 3.741 1.00 0.00 H new ATOM 0 HG21 THR A 49 0.282 3.649 5.402 1.00 0.00 H new ATOM 0 HG22 THR A 49 0.844 2.048 4.866 1.00 0.00 H new ATOM 0 HG23 THR A 49 1.988 3.408 4.955 1.00 0.00 H new ATOM 688 N SER A 50 -0.275 2.151 0.869 1.00 0.00 N ATOM 689 CA SER A 50 -1.002 2.044 -0.390 1.00 0.00 C ATOM 690 C SER A 50 -2.487 1.794 -0.140 1.00 0.00 C ATOM 691 O SER A 50 -2.890 1.298 0.912 1.00 0.00 O ATOM 692 CB SER A 50 -0.421 0.916 -1.245 1.00 0.00 C ATOM 693 OG SER A 50 0.799 1.311 -1.848 1.00 0.00 O ATOM 0 H SER A 50 -0.764 1.757 1.673 1.00 0.00 H new ATOM 0 HA SER A 50 -0.894 2.988 -0.924 1.00 0.00 H new ATOM 0 HB2 SER A 50 -0.256 0.034 -0.626 1.00 0.00 H new ATOM 0 HB3 SER A 50 -1.137 0.634 -2.017 1.00 0.00 H new ATOM 0 HG SER A 50 1.085 2.171 -1.475 1.00 0.00 H new ATOM 699 N PRO A 51 -3.320 2.146 -1.130 1.00 0.00 N ATOM 700 CA PRO A 51 -4.773 1.970 -1.043 1.00 0.00 C ATOM 701 C PRO A 51 -5.182 0.501 -1.088 1.00 0.00 C ATOM 702 O PRO A 51 -5.592 -0.007 -2.132 1.00 0.00 O ATOM 703 CB PRO A 51 -5.294 2.709 -2.277 1.00 0.00 C ATOM 704 CG PRO A 51 -4.160 2.682 -3.243 1.00 0.00 C ATOM 705 CD PRO A 51 -2.908 2.743 -2.412 1.00 0.00 C ATOM 0 HA PRO A 51 -5.174 2.348 -0.103 1.00 0.00 H new ATOM 0 HB2 PRO A 51 -6.176 2.219 -2.689 1.00 0.00 H new ATOM 0 HB3 PRO A 51 -5.582 3.732 -2.033 1.00 0.00 H new ATOM 0 HG2 PRO A 51 -4.184 1.775 -3.848 1.00 0.00 H new ATOM 0 HG3 PRO A 51 -4.213 3.525 -3.931 1.00 0.00 H new ATOM 0 HD2 PRO A 51 -2.093 2.184 -2.872 1.00 0.00 H new ATOM 0 HD3 PRO A 51 -2.560 3.768 -2.285 1.00 0.00 H new ATOM 713 N TYR A 52 -5.068 -0.175 0.050 1.00 0.00 N ATOM 714 CA TYR A 52 -5.425 -1.586 0.139 1.00 0.00 C ATOM 715 C TYR A 52 -6.919 -1.786 -0.096 1.00 0.00 C ATOM 716 O TYR A 52 -7.725 -0.891 0.159 1.00 0.00 O ATOM 717 CB TYR A 52 -5.034 -2.146 1.508 1.00 0.00 C ATOM 718 CG TYR A 52 -5.364 -3.612 1.678 1.00 0.00 C ATOM 719 CD1 TYR A 52 -4.609 -4.593 1.048 1.00 0.00 C ATOM 720 CD2 TYR A 52 -6.431 -4.016 2.471 1.00 0.00 C ATOM 721 CE1 TYR A 52 -4.908 -5.933 1.200 1.00 0.00 C ATOM 722 CE2 TYR A 52 -6.737 -5.354 2.631 1.00 0.00 C ATOM 723 CZ TYR A 52 -5.972 -6.308 1.993 1.00 0.00 C ATOM 724 OH TYR A 52 -6.272 -7.642 2.149 1.00 0.00 O ATOM 0 H TYR A 52 -4.731 0.231 0.923 1.00 0.00 H new ATOM 0 HA TYR A 52 -4.879 -2.123 -0.636 1.00 0.00 H new ATOM 0 HB2 TYR A 52 -3.964 -2.003 1.658 1.00 0.00 H new ATOM 0 HB3 TYR A 52 -5.543 -1.575 2.284 1.00 0.00 H new ATOM 0 HD1 TYR A 52 -3.773 -4.303 0.428 1.00 0.00 H new ATOM 0 HD2 TYR A 52 -7.032 -3.271 2.971 1.00 0.00 H new ATOM 0 HE1 TYR A 52 -4.312 -6.683 0.701 1.00 0.00 H new ATOM 0 HE2 TYR A 52 -7.570 -5.651 3.252 1.00 0.00 H new ATOM 0 HH TYR A 52 -7.049 -7.736 2.739 1.00 0.00 H new