USER MOD reduce.3.24.130724 H: found=0, std=0, add=545, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 547 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 18 LYS NZ :NH3+ 152:sc= 0.204 (180deg=0) USER MOD Set 1.2: A 51 HIS :FLIP no HD1:sc= -1.6 F(o=-2,f=-1.4) USER MOD Set 2.1: A 28 ASN : amide:sc= -16.8! C(o=-51!,f=-53!) USER MOD Set 2.2: A 30 GLN : amide:sc= -21! C(o=-51!,f=-55!) USER MOD Set 2.3: A 75 ASN :FLIP amide:sc= -13.2! C(o=-55!,f=-51!) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 THR OG1 : rot -170:sc= -1.05 USER MOD Single : A 15 ASN : amide:sc= -0.341 K(o=-0.34,f=-1.9!) USER MOD Single : A 16 GLN :FLIP amide:sc= -1.12 F(o=-3.7!,f=-1.1) USER MOD Single : A 19 GLN :FLIP amide:sc= -4.1! C(o=-6.6!,f=-4.1!) USER MOD Single : A 23 SER OG : rot 85:sc= 0.925 USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 ASN : amide:sc= -7.61! C(o=-7.6!,f=-10!) USER MOD Single : A 46 GLN :FLIP amide:sc= -6.83! C(o=-9!,f=-6.8!) USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 57 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 60 MET CE :methyl 172:sc= 0 (180deg=-0.00586) USER MOD Single : A 61 CYS SG : rot -93:sc= -2.44! USER MOD Single : A 63 LYS NZ :NH3+ -118:sc= -2.57! (180deg=-3.73!) USER MOD Single : A 65 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 66 SER OG : rot -132:sc= -2.33! USER MOD Single : A 67 LYS NZ :NH3+ 156:sc= 0.219 (180deg=0.00341) USER MOD Single : A 72 HIS : no HD1:sc= -1.51! C(o=-1.5!,f=-3.8!) USER MOD Single : A 73 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 77 GLN : amide:sc= -5.03! C(o=-5!,f=-12!) USER MOD Single : A 79 ASN : amide:sc= -1.58! C(o=-1.6!,f=-4.7!) USER MOD Single : A 80 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 92 N LYS A 8 3.980 50.984 1.247 1.00 0.00 N ATOM 93 CA LYS A 8 4.045 49.646 1.823 1.00 0.00 C ATOM 94 C LYS A 8 5.474 49.306 2.236 1.00 0.00 C ATOM 95 O LYS A 8 6.378 50.133 2.116 1.00 0.00 O ATOM 96 CB LYS A 8 3.540 48.615 0.810 1.00 0.00 C ATOM 97 CG LYS A 8 2.075 48.905 0.479 1.00 0.00 C ATOM 98 CD LYS A 8 1.561 47.860 -0.515 1.00 0.00 C ATOM 99 CE LYS A 8 1.322 46.531 0.206 1.00 0.00 C ATOM 100 NZ LYS A 8 0.069 45.909 -0.309 1.00 0.00 N1+ ATOM 0 HA LYS A 8 3.411 49.622 2.709 1.00 0.00 H new ATOM 0 HB2 LYS A 8 4.144 48.653 -0.097 1.00 0.00 H new ATOM 0 HB3 LYS A 8 3.640 47.609 1.217 1.00 0.00 H new ATOM 0 HG2 LYS A 8 1.474 48.884 1.388 1.00 0.00 H new ATOM 0 HG3 LYS A 8 1.978 49.905 0.055 1.00 0.00 H new ATOM 0 HD2 LYS A 8 0.635 48.206 -0.974 1.00 0.00 H new ATOM 0 HD3 LYS A 8 2.284 47.723 -1.319 1.00 0.00 H new ATOM 0 HE2 LYS A 8 2.167 45.861 0.046 1.00 0.00 H new ATOM 0 HE3 LYS A 8 1.245 46.696 1.281 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -0.096 45.006 0.179 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -0.733 46.548 -0.135 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 0.161 45.739 -1.331 1.00 0.00 H new ATOM 114 N PHE A 9 5.672 48.087 2.727 1.00 0.00 N ATOM 115 CA PHE A 9 6.999 47.651 3.159 1.00 0.00 C ATOM 116 C PHE A 9 7.878 47.318 1.955 1.00 0.00 C ATOM 117 O PHE A 9 7.390 46.846 0.928 1.00 0.00 O ATOM 118 CB PHE A 9 6.877 46.418 4.057 1.00 0.00 C ATOM 119 CG PHE A 9 6.271 46.810 5.386 1.00 0.00 C ATOM 120 CD1 PHE A 9 7.097 47.244 6.431 1.00 0.00 C ATOM 121 CD2 PHE A 9 4.885 46.734 5.577 1.00 0.00 C ATOM 122 CE1 PHE A 9 6.538 47.604 7.662 1.00 0.00 C ATOM 123 CE2 PHE A 9 4.328 47.094 6.809 1.00 0.00 C ATOM 124 CZ PHE A 9 5.153 47.528 7.851 1.00 0.00 C ATOM 0 H PHE A 9 4.938 47.387 2.836 1.00 0.00 H new ATOM 0 HA PHE A 9 7.461 48.465 3.717 1.00 0.00 H new ATOM 0 HB2 PHE A 9 6.257 45.664 3.572 1.00 0.00 H new ATOM 0 HB3 PHE A 9 7.859 45.971 4.212 1.00 0.00 H new ATOM 0 HD1 PHE A 9 8.166 47.301 6.286 1.00 0.00 H new ATOM 0 HD2 PHE A 9 4.247 46.398 4.773 1.00 0.00 H new ATOM 0 HE1 PHE A 9 7.175 47.941 8.467 1.00 0.00 H new ATOM 0 HE2 PHE A 9 3.259 47.037 6.955 1.00 0.00 H new ATOM 0 HZ PHE A 9 4.722 47.805 8.802 1.00 0.00 H new ATOM 134 N THR A 10 9.178 47.566 2.089 1.00 0.00 N ATOM 135 CA THR A 10 10.117 47.286 1.006 1.00 0.00 C ATOM 136 C THR A 10 10.631 45.854 1.096 1.00 0.00 C ATOM 137 O THR A 10 10.549 45.220 2.146 1.00 0.00 O ATOM 138 CB THR A 10 11.299 48.257 1.067 1.00 0.00 C ATOM 139 OG1 THR A 10 11.996 48.081 2.291 1.00 0.00 O ATOM 140 CG2 THR A 10 10.786 49.694 0.965 1.00 0.00 C ATOM 0 H THR A 10 9.603 47.957 2.930 1.00 0.00 H new ATOM 0 HA THR A 10 9.592 47.414 0.060 1.00 0.00 H new ATOM 0 HB THR A 10 11.976 48.058 0.237 1.00 0.00 H new ATOM 0 HG1 THR A 10 12.650 48.802 2.401 1.00 0.00 H new ATOM 0 HG21 THR A 10 11.628 50.385 1.009 1.00 0.00 H new ATOM 0 HG22 THR A 10 10.257 49.825 0.021 1.00 0.00 H new ATOM 0 HG23 THR A 10 10.107 49.897 1.793 1.00 0.00 H new ATOM 148 N ASP A 11 11.151 45.342 -0.013 1.00 0.00 N ATOM 149 CA ASP A 11 11.664 43.978 -0.034 1.00 0.00 C ATOM 150 C ASP A 11 12.697 43.776 1.068 1.00 0.00 C ATOM 151 O ASP A 11 12.706 42.740 1.734 1.00 0.00 O ATOM 152 CB ASP A 11 12.297 43.674 -1.396 1.00 0.00 C ATOM 153 CG ASP A 11 11.216 43.588 -2.466 1.00 0.00 C ATOM 154 OD1 ASP A 11 10.057 43.751 -2.124 1.00 0.00 O1- ATOM 155 OD2 ASP A 11 11.565 43.365 -3.612 1.00 0.00 O ATOM 0 H ASP A 11 11.228 45.843 -0.898 1.00 0.00 H new ATOM 0 HA ASP A 11 10.831 43.296 0.137 1.00 0.00 H new ATOM 0 HB2 ASP A 11 13.015 44.453 -1.654 1.00 0.00 H new ATOM 0 HB3 ASP A 11 12.849 42.735 -1.348 1.00 0.00 H new ATOM 160 N ASP A 12 13.562 44.769 1.266 1.00 0.00 N ATOM 161 CA ASP A 12 14.578 44.670 2.304 1.00 0.00 C ATOM 162 C ASP A 12 13.910 44.622 3.669 1.00 0.00 C ATOM 163 O ASP A 12 14.266 43.811 4.521 1.00 0.00 O ATOM 164 CB ASP A 12 15.529 45.865 2.231 1.00 0.00 C ATOM 165 CG ASP A 12 16.299 45.838 0.913 1.00 0.00 C ATOM 166 OD1 ASP A 12 16.310 44.799 0.275 1.00 0.00 O1- ATOM 167 OD2 ASP A 12 16.865 46.861 0.561 1.00 0.00 O ATOM 0 H ASP A 12 13.579 45.636 0.730 1.00 0.00 H new ATOM 0 HA ASP A 12 15.153 43.757 2.151 1.00 0.00 H new ATOM 0 HB2 ASP A 12 14.966 46.794 2.314 1.00 0.00 H new ATOM 0 HB3 ASP A 12 16.225 45.838 3.069 1.00 0.00 H new ATOM 172 N GLU A 13 12.915 45.484 3.852 1.00 0.00 N ATOM 173 CA GLU A 13 12.171 45.527 5.105 1.00 0.00 C ATOM 174 C GLU A 13 11.407 44.232 5.296 1.00 0.00 C ATOM 175 O GLU A 13 11.333 43.683 6.397 1.00 0.00 O ATOM 176 CB GLU A 13 11.170 46.679 5.066 1.00 0.00 C ATOM 177 CG GLU A 13 11.895 48.013 5.217 1.00 0.00 C ATOM 178 CD GLU A 13 10.883 49.153 5.179 1.00 0.00 C ATOM 179 OE1 GLU A 13 9.965 49.076 4.380 1.00 0.00 O ATOM 180 OE2 GLU A 13 11.033 50.079 5.958 1.00 0.00 O1- ATOM 0 H GLU A 13 12.607 46.159 3.152 1.00 0.00 H new ATOM 0 HA GLU A 13 12.874 45.667 5.926 1.00 0.00 H new ATOM 0 HB2 GLU A 13 10.620 46.660 4.125 1.00 0.00 H new ATOM 0 HB3 GLU A 13 10.438 46.562 5.866 1.00 0.00 H new ATOM 0 HG2 GLU A 13 12.446 48.034 6.157 1.00 0.00 H new ATOM 0 HG3 GLU A 13 12.625 48.134 4.416 1.00 0.00 H new ATOM 187 N TRP A 14 10.827 43.763 4.207 1.00 0.00 N ATOM 188 CA TRP A 14 10.050 42.547 4.229 1.00 0.00 C ATOM 189 C TRP A 14 10.933 41.354 4.576 1.00 0.00 C ATOM 190 O TRP A 14 10.572 40.535 5.420 1.00 0.00 O ATOM 191 CB TRP A 14 9.395 42.370 2.866 1.00 0.00 C ATOM 192 CG TRP A 14 8.114 41.620 3.007 1.00 0.00 C ATOM 193 CD1 TRP A 14 7.790 40.528 2.292 1.00 0.00 C ATOM 194 CD2 TRP A 14 6.982 41.886 3.891 1.00 0.00 C ATOM 195 NE1 TRP A 14 6.537 40.087 2.682 1.00 0.00 N ATOM 196 CE2 TRP A 14 5.999 40.893 3.663 1.00 0.00 C ATOM 197 CE3 TRP A 14 6.710 42.877 4.861 1.00 0.00 C ATOM 198 CZ2 TRP A 14 4.795 40.877 4.368 1.00 0.00 C ATOM 199 CZ3 TRP A 14 5.496 42.864 5.569 1.00 0.00 C ATOM 200 CH2 TRP A 14 4.543 41.866 5.326 1.00 0.00 C ATOM 0 H TRP A 14 10.883 44.212 3.293 1.00 0.00 H new ATOM 0 HA TRP A 14 9.278 42.610 4.996 1.00 0.00 H new ATOM 0 HB2 TRP A 14 9.207 43.344 2.415 1.00 0.00 H new ATOM 0 HB3 TRP A 14 10.068 41.833 2.197 1.00 0.00 H new ATOM 0 HD1 TRP A 14 8.408 40.069 1.535 1.00 0.00 H new ATOM 0 HE1 TRP A 14 6.070 39.268 2.292 1.00 0.00 H new ATOM 0 HE3 TRP A 14 7.439 43.649 5.059 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 4.063 40.107 4.176 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 5.296 43.628 6.305 1.00 0.00 H new ATOM 0 HH2 TRP A 14 3.614 41.860 5.878 1.00 0.00 H new ATOM 211 N ASN A 15 12.094 41.257 3.937 1.00 0.00 N ATOM 212 CA ASN A 15 13.010 40.159 4.217 1.00 0.00 C ATOM 213 C ASN A 15 13.376 40.139 5.695 1.00 0.00 C ATOM 214 O ASN A 15 13.506 39.075 6.302 1.00 0.00 O ATOM 215 CB ASN A 15 14.278 40.318 3.383 1.00 0.00 C ATOM 216 CG ASN A 15 13.960 40.098 1.910 1.00 0.00 C ATOM 217 OD1 ASN A 15 13.024 39.373 1.580 1.00 0.00 O ATOM 218 ND2 ASN A 15 14.688 40.686 1.001 1.00 0.00 N ATOM 0 H ASN A 15 12.420 41.917 3.230 1.00 0.00 H new ATOM 0 HA ASN A 15 12.518 39.221 3.959 1.00 0.00 H new ATOM 0 HB2 ASN A 15 14.697 41.314 3.529 1.00 0.00 H new ATOM 0 HB3 ASN A 15 15.032 39.603 3.712 1.00 0.00 H new ATOM 0 HD21 ASN A 15 14.481 40.545 0.012 1.00 0.00 H new ATOM 0 HD22 ASN A 15 15.464 41.287 1.279 1.00 0.00 H new ATOM 225 N GLN A 16 13.526 41.326 6.267 1.00 0.00 N ATOM 226 CA GLN A 16 13.861 41.442 7.677 1.00 0.00 C ATOM 227 C GLN A 16 12.722 40.872 8.511 1.00 0.00 C ATOM 228 O GLN A 16 12.946 40.115 9.457 1.00 0.00 O ATOM 229 CB GLN A 16 14.090 42.914 8.028 1.00 0.00 C ATOM 230 CG GLN A 16 15.366 43.400 7.334 1.00 0.00 C ATOM 231 CD GLN A 16 15.479 44.915 7.440 1.00 0.00 C ATOM 232 OE1 GLN A 16 15.019 45.658 6.469 1.00 0.00 O flip ATOM 233 NE2 GLN A 16 15.995 45.436 8.428 1.00 0.00 N flip ATOM 0 H GLN A 16 13.422 42.216 5.779 1.00 0.00 H new ATOM 0 HA GLN A 16 14.773 40.884 7.889 1.00 0.00 H new ATOM 0 HB2 GLN A 16 13.237 43.514 7.710 1.00 0.00 H new ATOM 0 HB3 GLN A 16 14.180 43.034 9.108 1.00 0.00 H new ATOM 0 HG2 GLN A 16 16.238 42.930 7.790 1.00 0.00 H new ATOM 0 HG3 GLN A 16 15.355 43.101 6.286 1.00 0.00 H new ATOM 0 HE21 GLN A 16 16.353 44.852 9.184 1.00 0.00 H new ATOM 0 HE22 GLN A 16 16.065 46.452 8.491 1.00 0.00 H new ATOM 242 N LEU A 17 11.498 41.231 8.138 1.00 0.00 N ATOM 243 CA LEU A 17 10.326 40.734 8.842 1.00 0.00 C ATOM 244 C LEU A 17 10.225 39.221 8.699 1.00 0.00 C ATOM 245 O LEU A 17 9.835 38.528 9.639 1.00 0.00 O ATOM 246 CB LEU A 17 9.057 41.384 8.292 1.00 0.00 C ATOM 247 CG LEU A 17 7.846 40.866 9.071 1.00 0.00 C ATOM 248 CD1 LEU A 17 7.852 41.447 10.487 1.00 0.00 C ATOM 249 CD2 LEU A 17 6.560 41.286 8.354 1.00 0.00 C ATOM 0 H LEU A 17 11.295 41.858 7.360 1.00 0.00 H new ATOM 0 HA LEU A 17 10.428 40.989 9.897 1.00 0.00 H new ATOM 0 HB2 LEU A 17 9.123 42.469 8.379 1.00 0.00 H new ATOM 0 HB3 LEU A 17 8.947 41.155 7.232 1.00 0.00 H new ATOM 0 HG LEU A 17 7.895 39.779 9.128 1.00 0.00 H new ATOM 0 HD11 LEU A 17 6.988 41.075 11.037 1.00 0.00 H new ATOM 0 HD12 LEU A 17 8.765 41.146 11.000 1.00 0.00 H new ATOM 0 HD13 LEU A 17 7.807 42.535 10.434 1.00 0.00 H new ATOM 0 HD21 LEU A 17 5.697 40.917 8.909 1.00 0.00 H new ATOM 0 HD22 LEU A 17 6.515 42.373 8.294 1.00 0.00 H new ATOM 0 HD23 LEU A 17 6.551 40.867 7.348 1.00 0.00 H new ATOM 261 N LYS A 18 10.587 38.705 7.524 1.00 0.00 N ATOM 262 CA LYS A 18 10.537 37.266 7.297 1.00 0.00 C ATOM 263 C LYS A 18 11.424 36.547 8.299 1.00 0.00 C ATOM 264 O LYS A 18 11.013 35.567 8.913 1.00 0.00 O ATOM 265 CB LYS A 18 11.005 36.938 5.875 1.00 0.00 C ATOM 266 CG LYS A 18 9.971 37.436 4.870 1.00 0.00 C ATOM 267 CD LYS A 18 10.410 37.074 3.449 1.00 0.00 C ATOM 268 CE LYS A 18 9.563 37.863 2.448 1.00 0.00 C ATOM 269 NZ LYS A 18 8.809 36.924 1.566 1.00 0.00 N1+ ATOM 0 H LYS A 18 10.913 39.254 6.728 1.00 0.00 H new ATOM 0 HA LYS A 18 9.507 36.932 7.422 1.00 0.00 H new ATOM 0 HB2 LYS A 18 11.970 37.406 5.682 1.00 0.00 H new ATOM 0 HB3 LYS A 18 11.145 35.863 5.766 1.00 0.00 H new ATOM 0 HG2 LYS A 18 8.999 36.991 5.084 1.00 0.00 H new ATOM 0 HG3 LYS A 18 9.854 38.516 4.960 1.00 0.00 H new ATOM 0 HD2 LYS A 18 11.467 37.304 3.312 1.00 0.00 H new ATOM 0 HD3 LYS A 18 10.292 36.004 3.280 1.00 0.00 H new ATOM 0 HE2 LYS A 18 8.868 38.513 2.980 1.00 0.00 H new ATOM 0 HE3 LYS A 18 10.203 38.507 1.845 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 7.932 37.380 1.242 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 9.394 36.675 0.743 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 8.575 36.061 2.097 1.00 0.00 H new ATOM 283 N GLN A 19 12.644 37.049 8.469 1.00 0.00 N ATOM 284 CA GLN A 19 13.579 36.444 9.405 1.00 0.00 C ATOM 285 C GLN A 19 13.018 36.485 10.820 1.00 0.00 C ATOM 286 O GLN A 19 13.108 35.505 11.559 1.00 0.00 O ATOM 287 CB GLN A 19 14.905 37.211 9.386 1.00 0.00 C ATOM 288 CG GLN A 19 15.657 36.998 8.062 1.00 0.00 C ATOM 289 CD GLN A 19 14.817 36.204 7.063 1.00 0.00 C ATOM 290 OE1 GLN A 19 14.746 34.906 7.170 1.00 0.00 O flip ATOM 291 NE2 GLN A 19 14.218 36.782 6.156 1.00 0.00 N flip ATOM 0 H GLN A 19 13.003 37.866 7.975 1.00 0.00 H new ATOM 0 HA GLN A 19 13.739 35.408 9.105 1.00 0.00 H new ATOM 0 HB2 GLN A 19 14.714 38.274 9.531 1.00 0.00 H new ATOM 0 HB3 GLN A 19 15.529 36.883 10.217 1.00 0.00 H new ATOM 0 HG2 GLN A 19 15.919 37.965 7.632 1.00 0.00 H new ATOM 0 HG3 GLN A 19 16.591 36.471 8.254 1.00 0.00 H new ATOM 0 HE21 GLN A 19 14.274 37.797 6.073 1.00 0.00 H new ATOM 0 HE22 GLN A 19 13.665 36.246 5.487 1.00 0.00 H new ATOM 300 N ASP A 20 12.456 37.630 11.195 1.00 0.00 N ATOM 301 CA ASP A 20 11.905 37.797 12.532 1.00 0.00 C ATOM 302 C ASP A 20 10.794 36.789 12.812 1.00 0.00 C ATOM 303 O ASP A 20 10.755 36.189 13.887 1.00 0.00 O ATOM 304 CB ASP A 20 11.363 39.217 12.692 1.00 0.00 C ATOM 305 CG ASP A 20 12.517 40.215 12.763 1.00 0.00 C ATOM 306 OD1 ASP A 20 13.654 39.772 12.784 1.00 0.00 O1- ATOM 307 OD2 ASP A 20 12.247 41.403 12.796 1.00 0.00 O ATOM 0 H ASP A 20 12.371 38.450 10.595 1.00 0.00 H new ATOM 0 HA ASP A 20 12.707 37.622 13.250 1.00 0.00 H new ATOM 0 HB2 ASP A 20 10.711 39.462 11.854 1.00 0.00 H new ATOM 0 HB3 ASP A 20 10.758 39.284 13.596 1.00 0.00 H new ATOM 312 N PHE A 21 9.899 36.590 11.850 1.00 0.00 N ATOM 313 CA PHE A 21 8.812 35.638 12.044 1.00 0.00 C ATOM 314 C PHE A 21 9.373 34.223 12.098 1.00 0.00 C ATOM 315 O PHE A 21 9.041 33.446 12.987 1.00 0.00 O ATOM 316 CB PHE A 21 7.793 35.746 10.909 1.00 0.00 C ATOM 317 CG PHE A 21 6.966 37.012 11.051 1.00 0.00 C ATOM 318 CD1 PHE A 21 7.393 38.063 11.881 1.00 0.00 C ATOM 319 CD2 PHE A 21 5.766 37.135 10.337 1.00 0.00 C ATOM 320 CE1 PHE A 21 6.622 39.224 11.991 1.00 0.00 C ATOM 321 CE2 PHE A 21 4.998 38.300 10.454 1.00 0.00 C ATOM 322 CZ PHE A 21 5.426 39.343 11.279 1.00 0.00 C ATOM 0 H PHE A 21 9.903 37.064 10.947 1.00 0.00 H new ATOM 0 HA PHE A 21 8.311 35.868 12.984 1.00 0.00 H new ATOM 0 HB2 PHE A 21 8.309 35.748 9.949 1.00 0.00 H new ATOM 0 HB3 PHE A 21 7.138 34.875 10.917 1.00 0.00 H new ATOM 0 HD1 PHE A 21 8.317 37.974 12.434 1.00 0.00 H new ATOM 0 HD2 PHE A 21 5.434 36.331 9.697 1.00 0.00 H new ATOM 0 HE1 PHE A 21 6.952 40.031 12.628 1.00 0.00 H new ATOM 0 HE2 PHE A 21 4.072 38.392 9.905 1.00 0.00 H new ATOM 0 HZ PHE A 21 4.832 40.241 11.366 1.00 0.00 H new ATOM 332 N ILE A 22 10.255 33.909 11.153 1.00 0.00 N ATOM 333 CA ILE A 22 10.874 32.590 11.122 1.00 0.00 C ATOM 334 C ILE A 22 11.577 32.343 12.447 1.00 0.00 C ATOM 335 O ILE A 22 11.423 31.289 13.063 1.00 0.00 O ATOM 336 CB ILE A 22 11.902 32.508 9.995 1.00 0.00 C ATOM 337 CG1 ILE A 22 11.214 32.684 8.641 1.00 0.00 C ATOM 338 CG2 ILE A 22 12.585 31.141 10.032 1.00 0.00 C ATOM 339 CD1 ILE A 22 12.272 32.993 7.580 1.00 0.00 C ATOM 0 H ILE A 22 10.553 34.540 10.409 1.00 0.00 H new ATOM 0 HA ILE A 22 10.101 31.840 10.953 1.00 0.00 H new ATOM 0 HB ILE A 22 12.639 33.299 10.130 1.00 0.00 H new ATOM 0 HG12 ILE A 22 10.668 31.779 8.376 1.00 0.00 H new ATOM 0 HG13 ILE A 22 10.485 33.492 8.692 1.00 0.00 H new ATOM 0 HG21 ILE A 22 13.319 31.079 9.229 1.00 0.00 H new ATOM 0 HG22 ILE A 22 13.085 31.010 10.992 1.00 0.00 H new ATOM 0 HG23 ILE A 22 11.838 30.358 9.902 1.00 0.00 H new ATOM 0 HD11 ILE A 22 11.789 33.120 6.611 1.00 0.00 H new ATOM 0 HD12 ILE A 22 12.798 33.910 7.847 1.00 0.00 H new ATOM 0 HD13 ILE A 22 12.984 32.169 7.526 1.00 0.00 H new ATOM 351 N SER A 23 12.351 33.328 12.877 1.00 0.00 N ATOM 352 CA SER A 23 13.073 33.213 14.132 1.00 0.00 C ATOM 353 C SER A 23 12.093 32.907 15.257 1.00 0.00 C ATOM 354 O SER A 23 12.364 32.075 16.118 1.00 0.00 O ATOM 355 CB SER A 23 13.817 34.516 14.420 1.00 0.00 C ATOM 356 OG SER A 23 14.622 34.847 13.295 1.00 0.00 O ATOM 0 H SER A 23 12.494 34.207 12.380 1.00 0.00 H new ATOM 0 HA SER A 23 13.798 32.402 14.062 1.00 0.00 H new ATOM 0 HB2 SER A 23 13.107 35.318 14.624 1.00 0.00 H new ATOM 0 HB3 SER A 23 14.439 34.406 15.309 1.00 0.00 H new ATOM 0 HG SER A 23 14.080 35.329 12.636 1.00 0.00 H new ATOM 362 N GLY A 24 10.938 33.566 15.226 1.00 0.00 N ATOM 363 CA GLY A 24 9.915 33.330 16.235 1.00 0.00 C ATOM 364 C GLY A 24 9.476 31.871 16.198 1.00 0.00 C ATOM 365 O GLY A 24 9.129 31.283 17.222 1.00 0.00 O ATOM 0 H GLY A 24 10.690 34.260 14.521 1.00 0.00 H new ATOM 0 HA2 GLY A 24 10.303 33.577 17.223 1.00 0.00 H new ATOM 0 HA3 GLY A 24 9.059 33.981 16.057 1.00 0.00 H new ATOM 369 N ILE A 25 9.510 31.291 15.003 1.00 0.00 N ATOM 370 CA ILE A 25 9.129 29.895 14.820 1.00 0.00 C ATOM 371 C ILE A 25 10.231 28.965 15.325 1.00 0.00 C ATOM 372 O ILE A 25 9.956 27.886 15.848 1.00 0.00 O ATOM 373 CB ILE A 25 8.889 29.623 13.331 1.00 0.00 C ATOM 374 CG1 ILE A 25 7.758 30.512 12.807 1.00 0.00 C ATOM 375 CG2 ILE A 25 8.510 28.161 13.128 1.00 0.00 C ATOM 376 CD1 ILE A 25 6.508 30.319 13.666 1.00 0.00 C ATOM 0 H ILE A 25 9.797 31.766 14.147 1.00 0.00 H new ATOM 0 HA ILE A 25 8.218 29.707 15.389 1.00 0.00 H new ATOM 0 HB ILE A 25 9.805 29.845 12.784 1.00 0.00 H new ATOM 0 HG12 ILE A 25 8.066 31.557 12.826 1.00 0.00 H new ATOM 0 HG13 ILE A 25 7.539 30.263 11.769 1.00 0.00 H new ATOM 0 HG21 ILE A 25 8.340 27.973 12.068 1.00 0.00 H new ATOM 0 HG22 ILE A 25 9.318 27.523 13.485 1.00 0.00 H new ATOM 0 HG23 ILE A 25 7.600 27.940 13.686 1.00 0.00 H new ATOM 0 HD11 ILE A 25 5.706 30.954 13.289 1.00 0.00 H new ATOM 0 HD12 ILE A 25 6.195 29.276 13.624 1.00 0.00 H new ATOM 0 HD13 ILE A 25 6.730 30.590 14.698 1.00 0.00 H new ATOM 388 N LEU A 26 11.481 29.386 15.145 1.00 0.00 N ATOM 389 CA LEU A 26 12.625 28.582 15.565 1.00 0.00 C ATOM 390 C LEU A 26 12.985 28.833 17.029 1.00 0.00 C ATOM 391 O LEU A 26 13.447 27.931 17.728 1.00 0.00 O ATOM 392 CB LEU A 26 13.827 28.889 14.653 1.00 0.00 C ATOM 393 CG LEU A 26 14.852 29.772 15.377 1.00 0.00 C ATOM 394 CD1 LEU A 26 15.682 28.922 16.342 1.00 0.00 C ATOM 395 CD2 LEU A 26 15.787 30.413 14.347 1.00 0.00 C ATOM 0 H LEU A 26 11.726 30.277 14.712 1.00 0.00 H new ATOM 0 HA LEU A 26 12.357 27.529 15.475 1.00 0.00 H new ATOM 0 HB2 LEU A 26 14.299 27.957 14.341 1.00 0.00 H new ATOM 0 HB3 LEU A 26 13.483 29.391 13.748 1.00 0.00 H new ATOM 0 HG LEU A 26 14.325 30.546 15.935 1.00 0.00 H new ATOM 0 HD11 LEU A 26 16.408 29.555 16.853 1.00 0.00 H new ATOM 0 HD12 LEU A 26 15.024 28.459 17.077 1.00 0.00 H new ATOM 0 HD13 LEU A 26 16.206 28.146 15.784 1.00 0.00 H new ATOM 0 HD21 LEU A 26 16.516 31.041 14.859 1.00 0.00 H new ATOM 0 HD22 LEU A 26 16.307 29.632 13.792 1.00 0.00 H new ATOM 0 HD23 LEU A 26 15.204 31.023 13.656 1.00 0.00 H new ATOM 407 N GLU A 27 12.765 30.058 17.489 1.00 0.00 N ATOM 408 CA GLU A 27 13.072 30.412 18.874 1.00 0.00 C ATOM 409 C GLU A 27 12.044 29.834 19.847 1.00 0.00 C ATOM 410 O GLU A 27 12.386 29.478 20.972 1.00 0.00 O ATOM 411 CB GLU A 27 13.125 31.931 19.034 1.00 0.00 C ATOM 412 CG GLU A 27 14.364 32.479 18.319 1.00 0.00 C ATOM 413 CD GLU A 27 14.458 33.986 18.531 1.00 0.00 C ATOM 414 OE1 GLU A 27 13.555 34.535 19.139 1.00 0.00 O ATOM 415 OE2 GLU A 27 15.432 34.567 18.082 1.00 0.00 O1- ATOM 0 H GLU A 27 12.378 30.819 16.931 1.00 0.00 H new ATOM 0 HA GLU A 27 14.046 29.983 19.111 1.00 0.00 H new ATOM 0 HB2 GLU A 27 12.224 32.382 18.619 1.00 0.00 H new ATOM 0 HB3 GLU A 27 13.156 32.195 20.091 1.00 0.00 H new ATOM 0 HG2 GLU A 27 15.261 31.992 18.701 1.00 0.00 H new ATOM 0 HG3 GLU A 27 14.309 32.255 17.254 1.00 0.00 H new ATOM 422 N ASN A 28 10.787 29.762 19.422 1.00 0.00 N ATOM 423 CA ASN A 28 9.735 29.242 20.292 1.00 0.00 C ATOM 424 C ASN A 28 9.411 27.786 19.978 1.00 0.00 C ATOM 425 O ASN A 28 9.943 27.205 19.032 1.00 0.00 O ATOM 426 CB ASN A 28 8.477 30.094 20.157 1.00 0.00 C ATOM 427 CG ASN A 28 7.853 29.889 18.785 1.00 0.00 C ATOM 428 OD1 ASN A 28 8.415 29.188 17.943 1.00 0.00 O ATOM 429 ND2 ASN A 28 6.722 30.469 18.508 1.00 0.00 N ATOM 0 H ASN A 28 10.474 30.052 18.496 1.00 0.00 H new ATOM 0 HA ASN A 28 10.101 29.289 21.318 1.00 0.00 H new ATOM 0 HB2 ASN A 28 7.762 29.826 20.934 1.00 0.00 H new ATOM 0 HB3 ASN A 28 8.724 31.146 20.300 1.00 0.00 H new ATOM 0 HD21 ASN A 28 6.296 30.344 17.590 1.00 0.00 H new ATOM 0 HD22 ASN A 28 6.261 31.049 19.209 1.00 0.00 H new ATOM 436 N GLU A 29 8.535 27.195 20.786 1.00 0.00 N ATOM 437 CA GLU A 29 8.153 25.804 20.589 1.00 0.00 C ATOM 438 C GLU A 29 7.452 25.622 19.247 1.00 0.00 C ATOM 439 O GLU A 29 7.464 24.531 18.680 1.00 0.00 O ATOM 440 CB GLU A 29 7.219 25.338 21.705 1.00 0.00 C ATOM 441 CG GLU A 29 7.157 23.810 21.684 1.00 0.00 C ATOM 442 CD GLU A 29 6.013 23.305 22.555 1.00 0.00 C ATOM 443 OE1 GLU A 29 5.508 24.080 23.352 1.00 0.00 O1- ATOM 444 OE2 GLU A 29 5.660 22.145 22.418 1.00 0.00 O ATOM 0 H GLU A 29 8.081 27.654 21.576 1.00 0.00 H new ATOM 0 HA GLU A 29 9.064 25.206 20.605 1.00 0.00 H new ATOM 0 HB2 GLU A 29 7.580 25.689 22.672 1.00 0.00 H new ATOM 0 HB3 GLU A 29 6.223 25.759 21.565 1.00 0.00 H new ATOM 0 HG2 GLU A 29 7.023 23.461 20.660 1.00 0.00 H new ATOM 0 HG3 GLU A 29 8.101 23.398 22.040 1.00 0.00 H new ATOM 451 N GLN A 30 6.827 26.691 18.753 1.00 0.00 N ATOM 452 CA GLN A 30 6.108 26.621 17.483 1.00 0.00 C ATOM 453 C GLN A 30 6.978 25.996 16.396 1.00 0.00 C ATOM 454 O GLN A 30 6.481 25.658 15.322 1.00 0.00 O ATOM 455 CB GLN A 30 5.660 28.015 17.031 1.00 0.00 C ATOM 456 CG GLN A 30 4.652 28.587 18.032 1.00 0.00 C ATOM 457 CD GLN A 30 4.163 29.952 17.553 1.00 0.00 C ATOM 458 OE1 GLN A 30 4.634 30.984 18.026 1.00 0.00 O ATOM 459 NE2 GLN A 30 3.244 30.021 16.635 1.00 0.00 N ATOM 0 H GLN A 30 6.804 27.604 19.207 1.00 0.00 H new ATOM 0 HA GLN A 30 5.229 25.995 17.641 1.00 0.00 H new ATOM 0 HB2 GLN A 30 6.523 28.676 16.952 1.00 0.00 H new ATOM 0 HB3 GLN A 30 5.210 27.959 16.040 1.00 0.00 H new ATOM 0 HG2 GLN A 30 3.808 27.906 18.141 1.00 0.00 H new ATOM 0 HG3 GLN A 30 5.115 28.681 19.014 1.00 0.00 H new ATOM 0 HE21 GLN A 30 2.852 29.166 16.241 1.00 0.00 H new ATOM 0 HE22 GLN A 30 2.916 30.930 16.309 1.00 0.00 H new ATOM 468 N LYS A 31 8.271 25.836 16.673 1.00 0.00 N ATOM 469 CA LYS A 31 9.168 25.237 15.690 1.00 0.00 C ATOM 470 C LYS A 31 8.586 23.921 15.203 1.00 0.00 C ATOM 471 O LYS A 31 8.683 23.586 14.023 1.00 0.00 O ATOM 472 CB LYS A 31 10.549 24.973 16.303 1.00 0.00 C ATOM 473 CG LYS A 31 11.477 24.393 15.228 1.00 0.00 C ATOM 474 CD LYS A 31 12.666 23.689 15.888 1.00 0.00 C ATOM 475 CE LYS A 31 13.713 24.723 16.308 1.00 0.00 C ATOM 476 NZ LYS A 31 14.967 24.502 15.530 1.00 0.00 N1+ ATOM 0 H LYS A 31 8.713 26.107 17.551 1.00 0.00 H new ATOM 0 HA LYS A 31 9.276 25.932 14.857 1.00 0.00 H new ATOM 0 HB2 LYS A 31 10.967 25.898 16.700 1.00 0.00 H new ATOM 0 HB3 LYS A 31 10.462 24.278 17.138 1.00 0.00 H new ATOM 0 HG2 LYS A 31 10.928 23.689 14.603 1.00 0.00 H new ATOM 0 HG3 LYS A 31 11.832 25.189 14.574 1.00 0.00 H new ATOM 0 HD2 LYS A 31 12.329 23.125 16.758 1.00 0.00 H new ATOM 0 HD3 LYS A 31 13.107 22.973 15.195 1.00 0.00 H new ATOM 0 HE2 LYS A 31 13.336 25.731 16.133 1.00 0.00 H new ATOM 0 HE3 LYS A 31 13.915 24.639 17.376 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 15.680 25.204 15.814 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 15.329 23.545 15.719 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 14.768 24.603 14.514 1.00 0.00 H new ATOM 490 N ASP A 32 7.978 23.185 16.123 1.00 0.00 N ATOM 491 CA ASP A 32 7.376 21.905 15.793 1.00 0.00 C ATOM 492 C ASP A 32 6.407 22.049 14.620 1.00 0.00 C ATOM 493 O ASP A 32 6.239 21.122 13.828 1.00 0.00 O ATOM 494 CB ASP A 32 6.649 21.341 17.018 1.00 0.00 C ATOM 495 CG ASP A 32 7.654 20.673 17.953 1.00 0.00 C ATOM 496 OD1 ASP A 32 8.653 20.173 17.460 1.00 0.00 O1- ATOM 497 OD2 ASP A 32 7.408 20.662 19.148 1.00 0.00 O ATOM 0 H ASP A 32 7.890 23.454 17.103 1.00 0.00 H new ATOM 0 HA ASP A 32 8.166 21.214 15.498 1.00 0.00 H new ATOM 0 HB2 ASP A 32 6.126 22.141 17.542 1.00 0.00 H new ATOM 0 HB3 ASP A 32 5.895 20.619 16.704 1.00 0.00 H new ATOM 502 N LEU A 33 5.773 23.213 14.507 1.00 0.00 N ATOM 503 CA LEU A 33 4.830 23.444 13.413 1.00 0.00 C ATOM 504 C LEU A 33 5.522 23.328 12.055 1.00 0.00 C ATOM 505 O LEU A 33 4.934 22.840 11.092 1.00 0.00 O ATOM 506 CB LEU A 33 4.181 24.826 13.546 1.00 0.00 C ATOM 507 CG LEU A 33 3.357 24.882 14.833 1.00 0.00 C ATOM 508 CD1 LEU A 33 2.653 26.238 14.935 1.00 0.00 C ATOM 509 CD2 LEU A 33 2.308 23.770 14.807 1.00 0.00 C ATOM 0 H LEU A 33 5.890 23.999 15.146 1.00 0.00 H new ATOM 0 HA LEU A 33 4.057 22.678 13.475 1.00 0.00 H new ATOM 0 HB2 LEU A 33 4.948 25.600 13.559 1.00 0.00 H new ATOM 0 HB3 LEU A 33 3.543 25.024 12.685 1.00 0.00 H new ATOM 0 HG LEU A 33 4.015 24.750 15.692 1.00 0.00 H new ATOM 0 HD11 LEU A 33 2.066 26.275 15.853 1.00 0.00 H new ATOM 0 HD12 LEU A 33 3.397 27.034 14.947 1.00 0.00 H new ATOM 0 HD13 LEU A 33 1.993 26.371 14.077 1.00 0.00 H new ATOM 0 HD21 LEU A 33 1.718 23.805 15.723 1.00 0.00 H new ATOM 0 HD22 LEU A 33 1.653 23.908 13.947 1.00 0.00 H new ATOM 0 HD23 LEU A 33 2.805 22.803 14.733 1.00 0.00 H new ATOM 521 N VAL A 34 6.773 23.775 11.982 1.00 0.00 N ATOM 522 CA VAL A 34 7.522 23.713 10.736 1.00 0.00 C ATOM 523 C VAL A 34 7.641 22.281 10.240 1.00 0.00 C ATOM 524 O VAL A 34 7.456 22.003 9.057 1.00 0.00 O ATOM 525 CB VAL A 34 8.917 24.285 10.946 1.00 0.00 C ATOM 526 CG1 VAL A 34 9.816 23.836 9.801 1.00 0.00 C ATOM 527 CG2 VAL A 34 8.830 25.807 10.978 1.00 0.00 C ATOM 0 H VAL A 34 7.284 24.181 12.766 1.00 0.00 H new ATOM 0 HA VAL A 34 6.985 24.298 9.989 1.00 0.00 H new ATOM 0 HB VAL A 34 9.333 23.929 11.889 1.00 0.00 H new ATOM 0 HG11 VAL A 34 10.817 24.242 9.944 1.00 0.00 H new ATOM 0 HG12 VAL A 34 9.865 22.747 9.782 1.00 0.00 H new ATOM 0 HG13 VAL A 34 9.410 24.197 8.856 1.00 0.00 H new ATOM 0 HG21 VAL A 34 9.825 26.225 11.128 1.00 0.00 H new ATOM 0 HG22 VAL A 34 8.423 26.168 10.033 1.00 0.00 H new ATOM 0 HG23 VAL A 34 8.179 26.117 11.795 1.00 0.00 H new ATOM 537 N ALA A 35 7.954 21.374 11.152 1.00 0.00 N ATOM 538 CA ALA A 35 8.099 19.972 10.791 1.00 0.00 C ATOM 539 C ALA A 35 6.759 19.406 10.337 1.00 0.00 C ATOM 540 O ALA A 35 6.694 18.576 9.431 1.00 0.00 O ATOM 541 CB ALA A 35 8.625 19.180 11.986 1.00 0.00 C ATOM 0 H ALA A 35 8.111 21.580 12.139 1.00 0.00 H new ATOM 0 HA ALA A 35 8.811 19.890 9.969 1.00 0.00 H new ATOM 0 HB1 ALA A 35 8.731 18.131 11.709 1.00 0.00 H new ATOM 0 HB2 ALA A 35 9.595 19.576 12.286 1.00 0.00 H new ATOM 0 HB3 ALA A 35 7.925 19.267 12.817 1.00 0.00 H new ATOM 689 N ASN A 45 11.805 26.014 7.631 1.00 0.00 N ATOM 690 CA ASN A 45 10.556 26.687 7.966 1.00 0.00 C ATOM 691 C ASN A 45 9.717 26.897 6.712 1.00 0.00 C ATOM 692 O ASN A 45 8.889 27.807 6.650 1.00 0.00 O ATOM 693 CB ASN A 45 10.822 28.038 8.640 1.00 0.00 C ATOM 694 CG ASN A 45 11.916 27.903 9.702 1.00 0.00 C ATOM 695 OD1 ASN A 45 11.759 27.153 10.666 1.00 0.00 O ATOM 696 ND2 ASN A 45 13.022 28.588 9.581 1.00 0.00 N ATOM 0 HA ASN A 45 10.010 26.052 8.664 1.00 0.00 H new ATOM 0 HB2 ASN A 45 11.122 28.771 7.892 1.00 0.00 H new ATOM 0 HB3 ASN A 45 9.905 28.408 9.099 1.00 0.00 H new ATOM 0 HD21 ASN A 45 13.755 28.501 10.285 1.00 0.00 H new ATOM 0 HD22 ASN A 45 13.152 29.209 8.783 1.00 0.00 H new ATOM 703 N GLN A 46 9.943 26.051 5.708 1.00 0.00 N ATOM 704 CA GLN A 46 9.211 26.155 4.453 1.00 0.00 C ATOM 705 C GLN A 46 9.313 27.585 3.940 1.00 0.00 C ATOM 706 O GLN A 46 8.308 28.253 3.717 1.00 0.00 O ATOM 707 CB GLN A 46 7.729 25.764 4.629 1.00 0.00 C ATOM 708 CG GLN A 46 7.453 25.218 6.038 1.00 0.00 C ATOM 709 CD GLN A 46 6.869 26.321 6.910 1.00 0.00 C ATOM 710 OE1 GLN A 46 7.251 26.431 8.149 1.00 0.00 O flip ATOM 711 NE2 GLN A 46 6.033 27.102 6.450 1.00 0.00 N flip ATOM 0 H GLN A 46 10.623 25.292 5.741 1.00 0.00 H new ATOM 0 HA GLN A 46 9.651 25.464 3.734 1.00 0.00 H new ATOM 0 HB2 GLN A 46 7.098 26.634 4.445 1.00 0.00 H new ATOM 0 HB3 GLN A 46 7.460 25.012 3.887 1.00 0.00 H new ATOM 0 HG2 GLN A 46 6.760 24.378 5.984 1.00 0.00 H new ATOM 0 HG3 GLN A 46 8.376 24.842 6.480 1.00 0.00 H new ATOM 0 HE21 GLN A 46 5.734 27.015 5.479 1.00 0.00 H new ATOM 0 HE22 GLN A 46 5.640 27.835 7.041 1.00 0.00 H new ATOM 720 N LEU A 47 10.544 28.052 3.790 1.00 0.00 N ATOM 721 CA LEU A 47 10.786 29.413 3.342 1.00 0.00 C ATOM 722 C LEU A 47 9.932 29.770 2.136 1.00 0.00 C ATOM 723 O LEU A 47 9.277 30.810 2.119 1.00 0.00 O ATOM 724 CB LEU A 47 12.258 29.591 2.969 1.00 0.00 C ATOM 725 CG LEU A 47 13.143 29.257 4.166 1.00 0.00 C ATOM 726 CD1 LEU A 47 14.599 29.595 3.835 1.00 0.00 C ATOM 727 CD2 LEU A 47 12.694 30.082 5.370 1.00 0.00 C ATOM 0 H LEU A 47 11.388 27.509 3.972 1.00 0.00 H new ATOM 0 HA LEU A 47 10.521 30.075 4.166 1.00 0.00 H new ATOM 0 HB2 LEU A 47 12.510 28.944 2.128 1.00 0.00 H new ATOM 0 HB3 LEU A 47 12.439 30.617 2.647 1.00 0.00 H new ATOM 0 HG LEU A 47 13.060 28.195 4.396 1.00 0.00 H new ATOM 0 HD11 LEU A 47 15.231 29.356 4.690 1.00 0.00 H new ATOM 0 HD12 LEU A 47 14.921 29.012 2.972 1.00 0.00 H new ATOM 0 HD13 LEU A 47 14.683 30.658 3.607 1.00 0.00 H new ATOM 0 HD21 LEU A 47 13.324 29.846 6.228 1.00 0.00 H new ATOM 0 HD22 LEU A 47 12.781 31.143 5.137 1.00 0.00 H new ATOM 0 HD23 LEU A 47 11.656 29.846 5.606 1.00 0.00 H new ATOM 739 N ASP A 48 9.967 28.920 1.118 1.00 0.00 N ATOM 740 CA ASP A 48 9.216 29.180 -0.102 1.00 0.00 C ATOM 741 C ASP A 48 7.717 29.299 0.173 1.00 0.00 C ATOM 742 O ASP A 48 7.087 30.267 -0.252 1.00 0.00 O ATOM 743 CB ASP A 48 9.477 28.062 -1.109 1.00 0.00 C ATOM 744 CG ASP A 48 8.906 28.440 -2.472 1.00 0.00 C ATOM 745 OD1 ASP A 48 8.551 29.594 -2.645 1.00 0.00 O1- ATOM 746 OD2 ASP A 48 8.837 27.569 -3.324 1.00 0.00 O ATOM 0 H ASP A 48 10.503 28.052 1.112 1.00 0.00 H new ATOM 0 HA ASP A 48 9.552 30.132 -0.512 1.00 0.00 H new ATOM 0 HB2 ASP A 48 10.548 27.880 -1.193 1.00 0.00 H new ATOM 0 HB3 ASP A 48 9.023 27.135 -0.760 1.00 0.00 H new ATOM 751 N LEU A 49 7.148 28.335 0.896 1.00 0.00 N ATOM 752 CA LEU A 49 5.722 28.392 1.212 1.00 0.00 C ATOM 753 C LEU A 49 5.448 29.519 2.194 1.00 0.00 C ATOM 754 O LEU A 49 4.455 30.237 2.078 1.00 0.00 O ATOM 755 CB LEU A 49 5.247 27.071 1.823 1.00 0.00 C ATOM 756 CG LEU A 49 5.040 26.030 0.724 1.00 0.00 C ATOM 757 CD1 LEU A 49 3.836 26.427 -0.137 1.00 0.00 C ATOM 758 CD2 LEU A 49 6.294 25.952 -0.147 1.00 0.00 C ATOM 0 H LEU A 49 7.640 27.522 1.267 1.00 0.00 H new ATOM 0 HA LEU A 49 5.179 28.571 0.284 1.00 0.00 H new ATOM 0 HB2 LEU A 49 5.981 26.710 2.544 1.00 0.00 H new ATOM 0 HB3 LEU A 49 4.316 27.227 2.367 1.00 0.00 H new ATOM 0 HG LEU A 49 4.854 25.056 1.176 1.00 0.00 H new ATOM 0 HD11 LEU A 49 3.689 25.684 -0.921 1.00 0.00 H new ATOM 0 HD12 LEU A 49 2.944 26.478 0.487 1.00 0.00 H new ATOM 0 HD13 LEU A 49 4.018 27.401 -0.590 1.00 0.00 H new ATOM 0 HD21 LEU A 49 6.147 25.209 -0.931 1.00 0.00 H new ATOM 0 HD22 LEU A 49 6.484 26.925 -0.600 1.00 0.00 H new ATOM 0 HD23 LEU A 49 7.147 25.666 0.468 1.00 0.00 H new ATOM 770 N LEU A 50 6.329 29.653 3.173 1.00 0.00 N ATOM 771 CA LEU A 50 6.171 30.680 4.187 1.00 0.00 C ATOM 772 C LEU A 50 6.155 32.056 3.534 1.00 0.00 C ATOM 773 O LEU A 50 5.329 32.904 3.874 1.00 0.00 O ATOM 774 CB LEU A 50 7.323 30.593 5.187 1.00 0.00 C ATOM 775 CG LEU A 50 6.886 31.148 6.548 1.00 0.00 C ATOM 776 CD1 LEU A 50 8.118 31.368 7.428 1.00 0.00 C ATOM 777 CD2 LEU A 50 6.151 32.477 6.358 1.00 0.00 C ATOM 0 H LEU A 50 7.156 29.066 3.286 1.00 0.00 H new ATOM 0 HA LEU A 50 5.227 30.526 4.710 1.00 0.00 H new ATOM 0 HB2 LEU A 50 7.643 29.557 5.295 1.00 0.00 H new ATOM 0 HB3 LEU A 50 8.180 31.155 4.815 1.00 0.00 H new ATOM 0 HG LEU A 50 6.216 30.434 7.027 1.00 0.00 H new ATOM 0 HD11 LEU A 50 7.808 31.763 8.396 1.00 0.00 H new ATOM 0 HD12 LEU A 50 8.636 30.420 7.572 1.00 0.00 H new ATOM 0 HD13 LEU A 50 8.788 32.078 6.944 1.00 0.00 H new ATOM 0 HD21 LEU A 50 5.844 32.865 7.329 1.00 0.00 H new ATOM 0 HD22 LEU A 50 6.815 33.194 5.874 1.00 0.00 H new ATOM 0 HD23 LEU A 50 5.271 32.320 5.735 1.00 0.00 H new ATOM 789 N HIS A 51 7.064 32.277 2.589 1.00 0.00 N ATOM 790 CA HIS A 51 7.132 33.556 1.899 1.00 0.00 C ATOM 791 C HIS A 51 5.811 33.857 1.203 1.00 0.00 C ATOM 792 O HIS A 51 5.281 34.964 1.320 1.00 0.00 O ATOM 793 CB HIS A 51 8.264 33.530 0.871 1.00 0.00 C ATOM 794 CG HIS A 51 9.584 33.632 1.581 1.00 0.00 C ATOM 795 ND1 HIS A 51 9.941 33.392 2.885 1.00 0.00 N flip ATOM 796 CD2 HIS A 51 10.742 34.042 0.940 1.00 0.00 C flip ATOM 797 CE1 HIS A 51 11.298 33.649 3.055 1.00 0.00 C flip ATOM 798 NE2 HIS A 51 11.734 34.038 1.852 1.00 0.00 N flip ATOM 0 H HIS A 51 7.757 31.592 2.287 1.00 0.00 H new ATOM 0 HA HIS A 51 7.327 34.338 2.632 1.00 0.00 H new ATOM 0 HB2 HIS A 51 8.221 32.609 0.290 1.00 0.00 H new ATOM 0 HB3 HIS A 51 8.151 34.356 0.169 1.00 0.00 H new ATOM 0 HD2 HIS A 51 10.833 34.315 -0.101 1.00 0.00 H new ATOM 0 HE1 HIS A 51 11.875 33.555 3.963 1.00 0.00 H new ATOM 0 HE2 HIS A 51 12.699 34.300 1.650 1.00 0.00 H new ATOM 807 N LYS A 52 5.282 32.877 0.474 1.00 0.00 N ATOM 808 CA LYS A 52 4.020 33.081 -0.227 1.00 0.00 C ATOM 809 C LYS A 52 2.916 33.412 0.774 1.00 0.00 C ATOM 810 O LYS A 52 2.133 34.341 0.563 1.00 0.00 O ATOM 811 CB LYS A 52 3.639 31.828 -1.021 1.00 0.00 C ATOM 812 CG LYS A 52 4.665 31.573 -2.128 1.00 0.00 C ATOM 813 CD LYS A 52 4.146 30.469 -3.050 1.00 0.00 C ATOM 814 CE LYS A 52 5.213 30.106 -4.084 1.00 0.00 C ATOM 815 NZ LYS A 52 4.617 29.198 -5.109 1.00 0.00 N1+ ATOM 0 H LYS A 52 5.698 31.953 0.355 1.00 0.00 H new ATOM 0 HA LYS A 52 4.139 33.913 -0.921 1.00 0.00 H new ATOM 0 HB2 LYS A 52 3.590 30.967 -0.355 1.00 0.00 H new ATOM 0 HB3 LYS A 52 2.647 31.951 -1.456 1.00 0.00 H new ATOM 0 HG2 LYS A 52 4.839 32.486 -2.697 1.00 0.00 H new ATOM 0 HG3 LYS A 52 5.621 31.281 -1.694 1.00 0.00 H new ATOM 0 HD2 LYS A 52 3.882 29.589 -2.464 1.00 0.00 H new ATOM 0 HD3 LYS A 52 3.238 30.801 -3.553 1.00 0.00 H new ATOM 0 HE2 LYS A 52 5.597 31.008 -4.560 1.00 0.00 H new ATOM 0 HE3 LYS A 52 6.058 29.619 -3.597 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 5.340 28.949 -5.814 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 4.271 28.333 -4.647 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 3.825 29.679 -5.580 1.00 0.00 H new ATOM 829 N TRP A 53 2.864 32.649 1.863 1.00 0.00 N ATOM 830 CA TRP A 53 1.860 32.863 2.901 1.00 0.00 C ATOM 831 C TRP A 53 1.957 34.286 3.441 1.00 0.00 C ATOM 832 O TRP A 53 0.979 35.034 3.442 1.00 0.00 O ATOM 833 CB TRP A 53 2.118 31.861 4.026 1.00 0.00 C ATOM 834 CG TRP A 53 0.957 31.786 4.967 1.00 0.00 C ATOM 835 CD1 TRP A 53 -0.079 30.926 4.851 1.00 0.00 C ATOM 836 CD2 TRP A 53 0.714 32.558 6.180 1.00 0.00 C ATOM 837 NE1 TRP A 53 -0.941 31.115 5.916 1.00 0.00 N ATOM 838 CE2 TRP A 53 -0.497 32.113 6.761 1.00 0.00 C ATOM 839 CE3 TRP A 53 1.418 33.590 6.827 1.00 0.00 C ATOM 840 CZ2 TRP A 53 -0.991 32.669 7.942 1.00 0.00 C ATOM 841 CZ3 TRP A 53 0.924 34.151 8.016 1.00 0.00 C ATOM 842 CH2 TRP A 53 -0.278 33.691 8.573 1.00 0.00 C ATOM 0 H TRP A 53 3.505 31.878 2.049 1.00 0.00 H new ATOM 0 HA TRP A 53 0.861 32.721 2.489 1.00 0.00 H new ATOM 0 HB2 TRP A 53 2.308 30.875 3.601 1.00 0.00 H new ATOM 0 HB3 TRP A 53 3.015 32.150 4.574 1.00 0.00 H new ATOM 0 HD1 TRP A 53 -0.212 30.208 4.056 1.00 0.00 H new ATOM 0 HE1 TRP A 53 -1.799 30.583 6.060 1.00 0.00 H new ATOM 0 HE3 TRP A 53 2.344 33.953 6.407 1.00 0.00 H new ATOM 0 HZ2 TRP A 53 -1.918 32.311 8.365 1.00 0.00 H new ATOM 0 HZ3 TRP A 53 1.474 34.942 8.505 1.00 0.00 H new ATOM 0 HH2 TRP A 53 -0.652 34.126 9.488 1.00 0.00 H new ATOM 853 N LEU A 54 3.147 34.645 3.900 1.00 0.00 N ATOM 854 CA LEU A 54 3.367 35.977 4.447 1.00 0.00 C ATOM 855 C LEU A 54 2.961 37.026 3.417 1.00 0.00 C ATOM 856 O LEU A 54 2.221 37.960 3.721 1.00 0.00 O ATOM 857 CB LEU A 54 4.846 36.163 4.789 1.00 0.00 C ATOM 858 CG LEU A 54 5.026 37.398 5.674 1.00 0.00 C ATOM 859 CD1 LEU A 54 4.665 37.050 7.119 1.00 0.00 C ATOM 860 CD2 LEU A 54 6.483 37.858 5.612 1.00 0.00 C ATOM 0 H LEU A 54 3.968 34.040 3.905 1.00 0.00 H new ATOM 0 HA LEU A 54 2.767 36.092 5.350 1.00 0.00 H new ATOM 0 HB2 LEU A 54 5.223 35.279 5.303 1.00 0.00 H new ATOM 0 HB3 LEU A 54 5.428 36.273 3.874 1.00 0.00 H new ATOM 0 HG LEU A 54 4.374 38.196 5.320 1.00 0.00 H new ATOM 0 HD11 LEU A 54 4.794 37.931 7.748 1.00 0.00 H new ATOM 0 HD12 LEU A 54 3.627 36.719 7.165 1.00 0.00 H new ATOM 0 HD13 LEU A 54 5.316 36.252 7.475 1.00 0.00 H new ATOM 0 HD21 LEU A 54 6.614 38.738 6.242 1.00 0.00 H new ATOM 0 HD22 LEU A 54 7.133 37.058 5.967 1.00 0.00 H new ATOM 0 HD23 LEU A 54 6.743 38.107 4.583 1.00 0.00 H new ATOM 872 N ASP A 55 3.469 36.862 2.199 1.00 0.00 N ATOM 873 CA ASP A 55 3.180 37.795 1.114 1.00 0.00 C ATOM 874 C ASP A 55 1.680 37.924 0.855 1.00 0.00 C ATOM 875 O ASP A 55 1.160 39.035 0.719 1.00 0.00 O ATOM 876 CB ASP A 55 3.864 37.311 -0.165 1.00 0.00 C ATOM 877 CG ASP A 55 5.380 37.339 0.006 1.00 0.00 C ATOM 878 OD1 ASP A 55 5.832 37.808 1.037 1.00 0.00 O1- ATOM 879 OD2 ASP A 55 6.065 36.878 -0.892 1.00 0.00 O ATOM 0 H ASP A 55 4.084 36.091 1.938 1.00 0.00 H new ATOM 0 HA ASP A 55 3.558 38.774 1.409 1.00 0.00 H new ATOM 0 HB2 ASP A 55 3.536 36.299 -0.401 1.00 0.00 H new ATOM 0 HB3 ASP A 55 3.573 37.944 -1.004 1.00 0.00 H new ATOM 884 N ARG A 56 0.987 36.791 0.774 1.00 0.00 N ATOM 885 CA ARG A 56 -0.448 36.803 0.514 1.00 0.00 C ATOM 886 C ARG A 56 -1.192 37.529 1.626 1.00 0.00 C ATOM 887 O ARG A 56 -2.234 38.143 1.392 1.00 0.00 O ATOM 888 CB ARG A 56 -0.970 35.366 0.393 1.00 0.00 C ATOM 889 CG ARG A 56 -2.444 35.372 -0.040 1.00 0.00 C ATOM 890 CD ARG A 56 -2.541 35.607 -1.551 1.00 0.00 C ATOM 891 NE ARG A 56 -3.933 35.536 -1.991 1.00 0.00 N ATOM 892 CZ ARG A 56 -4.793 36.516 -1.730 1.00 0.00 C ATOM 893 NH1 ARG A 56 -4.411 37.560 -1.047 1.00 0.00 N ATOM 894 NH2 ARG A 56 -6.026 36.433 -2.156 1.00 0.00 N1+ ATOM 0 H ARG A 56 1.392 35.861 0.884 1.00 0.00 H new ATOM 0 HA ARG A 56 -0.623 37.332 -0.423 1.00 0.00 H new ATOM 0 HB2 ARG A 56 -0.372 34.814 -0.333 1.00 0.00 H new ATOM 0 HB3 ARG A 56 -0.866 34.852 1.348 1.00 0.00 H new ATOM 0 HG2 ARG A 56 -2.913 34.423 0.220 1.00 0.00 H new ATOM 0 HG3 ARG A 56 -2.986 36.152 0.494 1.00 0.00 H new ATOM 0 HD2 ARG A 56 -2.124 36.582 -1.801 1.00 0.00 H new ATOM 0 HD3 ARG A 56 -1.948 34.861 -2.080 1.00 0.00 H new ATOM 0 HE ARG A 56 -4.252 34.717 -2.509 1.00 0.00 H new ATOM 0 HH11 ARG A 56 -3.450 37.626 -0.711 1.00 0.00 H new ATOM 0 HH12 ARG A 56 -5.073 38.310 -0.849 1.00 0.00 H new ATOM 0 HH21 ARG A 56 -6.328 35.617 -2.688 1.00 0.00 H new ATOM 0 HH22 ARG A 56 -6.686 37.184 -1.956 1.00 0.00 H new ATOM 908 N HIS A 57 -0.657 37.445 2.839 1.00 0.00 N ATOM 909 CA HIS A 57 -1.289 38.092 3.983 1.00 0.00 C ATOM 910 C HIS A 57 -0.464 39.274 4.483 1.00 0.00 C ATOM 911 O HIS A 57 -0.690 39.763 5.583 1.00 0.00 O ATOM 912 CB HIS A 57 -1.472 37.079 5.116 1.00 0.00 C ATOM 913 CG HIS A 57 -2.285 35.916 4.619 1.00 0.00 C ATOM 914 ND1 HIS A 57 -3.620 36.043 4.272 1.00 0.00 N ATOM 915 CD2 HIS A 57 -1.964 34.599 4.401 1.00 0.00 C ATOM 916 CE1 HIS A 57 -4.051 34.834 3.866 1.00 0.00 C ATOM 917 NE2 HIS A 57 -3.081 33.919 3.925 1.00 0.00 N ATOM 0 H HIS A 57 0.203 36.941 3.055 1.00 0.00 H new ATOM 0 HA HIS A 57 -2.260 38.468 3.661 1.00 0.00 H new ATOM 0 HB2 HIS A 57 -0.501 36.733 5.470 1.00 0.00 H new ATOM 0 HB3 HIS A 57 -1.971 37.550 5.963 1.00 0.00 H new ATOM 0 HD2 HIS A 57 -0.993 34.158 4.573 1.00 0.00 H new ATOM 0 HE1 HIS A 57 -5.058 34.630 3.533 1.00 0.00 H new ATOM 0 HE2 HIS A 57 -3.145 32.932 3.675 1.00 0.00 H new ATOM 926 N ARG A 58 0.480 39.739 3.670 1.00 0.00 N ATOM 927 CA ARG A 58 1.313 40.879 4.056 1.00 0.00 C ATOM 928 C ARG A 58 0.438 42.038 4.517 1.00 0.00 C ATOM 929 O ARG A 58 0.793 42.780 5.433 1.00 0.00 O ATOM 930 CB ARG A 58 2.141 41.336 2.858 1.00 0.00 C ATOM 931 CG ARG A 58 1.190 41.809 1.760 1.00 0.00 C ATOM 932 CD ARG A 58 1.944 41.920 0.438 1.00 0.00 C ATOM 933 NE ARG A 58 3.069 42.835 0.568 1.00 0.00 N ATOM 934 CZ ARG A 58 3.756 43.222 -0.498 1.00 0.00 C ATOM 935 NH1 ARG A 58 3.407 42.801 -1.685 1.00 0.00 N ATOM 936 NH2 ARG A 58 4.774 44.028 -0.365 1.00 0.00 N1+ ATOM 0 H ARG A 58 0.688 39.351 2.750 1.00 0.00 H new ATOM 0 HA ARG A 58 1.969 40.572 4.871 1.00 0.00 H new ATOM 0 HB2 ARG A 58 2.814 42.143 3.149 1.00 0.00 H new ATOM 0 HB3 ARG A 58 2.763 40.518 2.494 1.00 0.00 H new ATOM 0 HG2 ARG A 58 0.360 41.110 1.659 1.00 0.00 H new ATOM 0 HG3 ARG A 58 0.762 42.775 2.028 1.00 0.00 H new ATOM 0 HD2 ARG A 58 2.301 40.936 0.132 1.00 0.00 H new ATOM 0 HD3 ARG A 58 1.270 42.271 -0.343 1.00 0.00 H new ATOM 0 HE ARG A 58 3.332 43.183 1.490 1.00 0.00 H new ATOM 0 HH11 ARG A 58 2.608 42.176 -1.790 1.00 0.00 H new ATOM 0 HH12 ARG A 58 3.934 43.097 -2.507 1.00 0.00 H new ATOM 0 HH21 ARG A 58 5.043 44.362 0.561 1.00 0.00 H new ATOM 0 HH22 ARG A 58 5.301 44.324 -1.187 1.00 0.00 H new ATOM 950 N ASP A 59 -0.705 42.185 3.862 1.00 0.00 N ATOM 951 CA ASP A 59 -1.639 43.254 4.190 1.00 0.00 C ATOM 952 C ASP A 59 -2.019 43.197 5.660 1.00 0.00 C ATOM 953 O ASP A 59 -2.279 44.223 6.287 1.00 0.00 O ATOM 954 CB ASP A 59 -2.899 43.121 3.338 1.00 0.00 C ATOM 955 CG ASP A 59 -3.671 44.434 3.347 1.00 0.00 C ATOM 956 OD1 ASP A 59 -3.283 45.322 4.088 1.00 0.00 O1- ATOM 957 OD2 ASP A 59 -4.640 44.533 2.614 1.00 0.00 O ATOM 0 H ASP A 59 -1.008 41.578 3.100 1.00 0.00 H new ATOM 0 HA ASP A 59 -1.156 44.209 3.985 1.00 0.00 H new ATOM 0 HB2 ASP A 59 -2.631 42.854 2.316 1.00 0.00 H new ATOM 0 HB3 ASP A 59 -3.526 42.317 3.724 1.00 0.00 H new ATOM 962 N MET A 60 -2.050 41.991 6.204 1.00 0.00 N ATOM 963 CA MET A 60 -2.403 41.807 7.603 1.00 0.00 C ATOM 964 C MET A 60 -1.442 42.599 8.480 1.00 0.00 C ATOM 965 O MET A 60 -1.796 43.031 9.575 1.00 0.00 O ATOM 966 CB MET A 60 -2.334 40.325 7.970 1.00 0.00 C ATOM 967 CG MET A 60 -0.888 39.933 8.290 1.00 0.00 C ATOM 968 SD MET A 60 -0.729 38.131 8.189 1.00 0.00 S ATOM 969 CE MET A 60 1.030 38.068 7.767 1.00 0.00 C ATOM 0 H MET A 60 -1.836 41.129 5.702 1.00 0.00 H new ATOM 0 HA MET A 60 -3.420 42.165 7.764 1.00 0.00 H new ATOM 0 HB2 MET A 60 -2.973 40.124 8.830 1.00 0.00 H new ATOM 0 HB3 MET A 60 -2.710 39.719 7.145 1.00 0.00 H new ATOM 0 HG2 MET A 60 -0.204 40.411 7.589 1.00 0.00 H new ATOM 0 HG3 MET A 60 -0.616 40.280 9.287 1.00 0.00 H new ATOM 0 HE1 MET A 60 1.374 37.034 7.796 1.00 0.00 H new ATOM 0 HE2 MET A 60 1.179 38.472 6.766 1.00 0.00 H new ATOM 0 HE3 MET A 60 1.598 38.660 8.485 1.00 0.00 H new ATOM 979 N CYS A 61 -0.228 42.793 7.973 1.00 0.00 N ATOM 980 CA CYS A 61 0.796 43.539 8.696 1.00 0.00 C ATOM 981 C CYS A 61 0.336 44.973 8.949 1.00 0.00 C ATOM 982 O CYS A 61 0.760 45.612 9.912 1.00 0.00 O ATOM 983 CB CYS A 61 2.098 43.545 7.890 1.00 0.00 C ATOM 984 SG CYS A 61 2.002 44.808 6.599 1.00 0.00 S ATOM 0 H CYS A 61 0.071 42.443 7.063 1.00 0.00 H new ATOM 0 HA CYS A 61 0.968 43.055 9.657 1.00 0.00 H new ATOM 0 HB2 CYS A 61 2.944 43.745 8.547 1.00 0.00 H new ATOM 0 HB3 CYS A 61 2.266 42.565 7.443 1.00 0.00 H new ATOM 0 HG CYS A 61 1.568 44.271 5.498 1.00 0.00 H new ATOM 990 N GLU A 62 -0.533 45.471 8.078 1.00 0.00 N ATOM 991 CA GLU A 62 -1.045 46.828 8.215 1.00 0.00 C ATOM 992 C GLU A 62 -2.012 46.926 9.394 1.00 0.00 C ATOM 993 O GLU A 62 -2.325 48.023 9.858 1.00 0.00 O ATOM 994 CB GLU A 62 -1.769 47.246 6.928 1.00 0.00 C ATOM 995 CG GLU A 62 -0.753 47.498 5.816 1.00 0.00 C ATOM 996 CD GLU A 62 0.055 48.753 6.124 1.00 0.00 C ATOM 997 OE1 GLU A 62 -0.403 49.545 6.930 1.00 0.00 O ATOM 998 OE2 GLU A 62 1.120 48.902 5.550 1.00 0.00 O1- ATOM 0 H GLU A 62 -0.896 44.959 7.274 1.00 0.00 H new ATOM 0 HA GLU A 62 -0.201 47.494 8.395 1.00 0.00 H new ATOM 0 HB2 GLU A 62 -2.467 46.466 6.624 1.00 0.00 H new ATOM 0 HB3 GLU A 62 -2.356 48.147 7.107 1.00 0.00 H new ATOM 0 HG2 GLU A 62 -0.087 46.641 5.720 1.00 0.00 H new ATOM 0 HG3 GLU A 62 -1.267 47.611 4.861 1.00 0.00 H new ATOM 1005 N LYS A 63 -2.490 45.779 9.876 1.00 0.00 N ATOM 1006 CA LYS A 63 -3.433 45.761 10.994 1.00 0.00 C ATOM 1007 C LYS A 63 -2.716 45.749 12.345 1.00 0.00 C ATOM 1008 O LYS A 63 -3.316 45.399 13.361 1.00 0.00 O ATOM 1009 CB LYS A 63 -4.342 44.535 10.882 1.00 0.00 C ATOM 1010 CG LYS A 63 -5.198 44.663 9.619 1.00 0.00 C ATOM 1011 CD LYS A 63 -6.149 43.473 9.506 1.00 0.00 C ATOM 1012 CE LYS A 63 -6.700 43.412 8.084 1.00 0.00 C ATOM 1013 NZ LYS A 63 -5.558 43.378 7.122 1.00 0.00 N1+ ATOM 0 H LYS A 63 -2.243 44.858 9.514 1.00 0.00 H new ATOM 0 HA LYS A 63 -4.028 46.673 10.942 1.00 0.00 H new ATOM 0 HB2 LYS A 63 -3.743 43.625 10.840 1.00 0.00 H new ATOM 0 HB3 LYS A 63 -4.980 44.457 11.763 1.00 0.00 H new ATOM 0 HG2 LYS A 63 -5.768 45.592 9.649 1.00 0.00 H new ATOM 0 HG3 LYS A 63 -4.557 44.711 8.739 1.00 0.00 H new ATOM 0 HD2 LYS A 63 -5.625 42.548 9.747 1.00 0.00 H new ATOM 0 HD3 LYS A 63 -6.965 43.573 10.222 1.00 0.00 H new ATOM 0 HE2 LYS A 63 -7.324 42.527 7.959 1.00 0.00 H new ATOM 0 HE3 LYS A 63 -7.332 44.278 7.888 1.00 0.00 H new ATOM 0 HZ1 LYS A 63 -5.593 44.219 6.511 1.00 0.00 H new ATOM 0 HZ2 LYS A 63 -4.661 43.370 7.648 1.00 0.00 H new ATOM 0 HZ3 LYS A 63 -5.623 42.522 6.536 1.00 0.00 H new ATOM 1027 N TRP A 64 -1.449 46.159 12.366 1.00 0.00 N ATOM 1028 CA TRP A 64 -0.711 46.215 13.627 1.00 0.00 C ATOM 1029 C TRP A 64 0.649 46.891 13.467 1.00 0.00 C ATOM 1030 O TRP A 64 1.013 47.763 14.256 1.00 0.00 O ATOM 1031 CB TRP A 64 -0.507 44.814 14.216 1.00 0.00 C ATOM 1032 CG TRP A 64 -0.785 43.760 13.196 1.00 0.00 C ATOM 1033 CD1 TRP A 64 -0.080 43.565 12.059 1.00 0.00 C ATOM 1034 CD2 TRP A 64 -1.816 42.735 13.218 1.00 0.00 C ATOM 1035 NE1 TRP A 64 -0.612 42.484 11.382 1.00 0.00 N ATOM 1036 CE2 TRP A 64 -1.690 41.941 12.054 1.00 0.00 C ATOM 1037 CE3 TRP A 64 -2.843 42.424 14.126 1.00 0.00 C ATOM 1038 CZ2 TRP A 64 -2.552 40.875 11.804 1.00 0.00 C ATOM 1039 CZ3 TRP A 64 -3.710 41.351 13.875 1.00 0.00 C ATOM 1040 CH2 TRP A 64 -3.566 40.579 12.717 1.00 0.00 C ATOM 0 H TRP A 64 -0.921 46.452 11.544 1.00 0.00 H new ATOM 0 HA TRP A 64 -1.318 46.811 14.309 1.00 0.00 H new ATOM 0 HB2 TRP A 64 0.516 44.713 14.579 1.00 0.00 H new ATOM 0 HB3 TRP A 64 -1.165 44.677 15.074 1.00 0.00 H new ATOM 0 HD1 TRP A 64 0.762 44.158 11.733 1.00 0.00 H new ATOM 0 HE1 TRP A 64 -0.253 42.131 10.495 1.00 0.00 H new ATOM 0 HE3 TRP A 64 -2.965 43.015 15.022 1.00 0.00 H new ATOM 0 HZ2 TRP A 64 -2.436 40.281 10.909 1.00 0.00 H new ATOM 0 HZ3 TRP A 64 -4.494 41.119 14.580 1.00 0.00 H new ATOM 0 HH2 TRP A 64 -4.239 39.755 12.530 1.00 0.00 H new ATOM 1051 N LYS A 65 1.408 46.460 12.468 1.00 0.00 N ATOM 1052 CA LYS A 65 2.740 47.004 12.244 1.00 0.00 C ATOM 1053 C LYS A 65 3.624 46.710 13.460 1.00 0.00 C ATOM 1054 O LYS A 65 4.776 47.139 13.520 1.00 0.00 O ATOM 1055 CB LYS A 65 2.672 48.517 12.001 1.00 0.00 C ATOM 1056 CG LYS A 65 1.897 48.807 10.711 1.00 0.00 C ATOM 1057 CD LYS A 65 1.979 50.306 10.397 1.00 0.00 C ATOM 1058 CE LYS A 65 1.025 50.654 9.249 1.00 0.00 C ATOM 1059 NZ LYS A 65 0.935 52.134 9.110 1.00 0.00 N1+ ATOM 0 H LYS A 65 1.126 45.739 11.804 1.00 0.00 H new ATOM 0 HA LYS A 65 3.168 46.532 11.359 1.00 0.00 H new ATOM 0 HB2 LYS A 65 2.186 49.008 12.845 1.00 0.00 H new ATOM 0 HB3 LYS A 65 3.679 48.928 11.930 1.00 0.00 H new ATOM 0 HG2 LYS A 65 2.312 48.228 9.886 1.00 0.00 H new ATOM 0 HG3 LYS A 65 0.856 48.503 10.822 1.00 0.00 H new ATOM 0 HD2 LYS A 65 1.722 50.886 11.283 1.00 0.00 H new ATOM 0 HD3 LYS A 65 3.000 50.574 10.126 1.00 0.00 H new ATOM 0 HE2 LYS A 65 1.382 50.212 8.319 1.00 0.00 H new ATOM 0 HE3 LYS A 65 0.037 50.235 9.443 1.00 0.00 H new ATOM 0 HZ1 LYS A 65 0.288 52.371 8.331 1.00 0.00 H new ATOM 0 HZ2 LYS A 65 0.576 52.545 9.995 1.00 0.00 H new ATOM 0 HZ3 LYS A 65 1.878 52.522 8.906 1.00 0.00 H new ATOM 1073 N SER A 66 3.072 45.968 14.424 1.00 0.00 N ATOM 1074 CA SER A 66 3.806 45.606 15.639 1.00 0.00 C ATOM 1075 C SER A 66 4.563 44.290 15.443 1.00 0.00 C ATOM 1076 O SER A 66 4.287 43.544 14.508 1.00 0.00 O ATOM 1077 CB SER A 66 2.830 45.471 16.810 1.00 0.00 C ATOM 1078 OG SER A 66 1.794 44.572 16.449 1.00 0.00 O ATOM 0 H SER A 66 2.119 45.606 14.386 1.00 0.00 H new ATOM 0 HA SER A 66 4.529 46.393 15.855 1.00 0.00 H new ATOM 0 HB2 SER A 66 3.352 45.107 17.695 1.00 0.00 H new ATOM 0 HB3 SER A 66 2.411 46.445 17.065 1.00 0.00 H new ATOM 0 HG SER A 66 0.926 44.966 16.675 1.00 0.00 H new ATOM 1084 N LYS A 67 5.528 44.013 16.319 1.00 0.00 N ATOM 1085 CA LYS A 67 6.317 42.785 16.198 1.00 0.00 C ATOM 1086 C LYS A 67 5.742 41.630 17.019 1.00 0.00 C ATOM 1087 O LYS A 67 5.327 40.612 16.464 1.00 0.00 O ATOM 1088 CB LYS A 67 7.760 43.030 16.648 1.00 0.00 C ATOM 1089 CG LYS A 67 8.567 41.748 16.426 1.00 0.00 C ATOM 1090 CD LYS A 67 10.042 41.992 16.774 1.00 0.00 C ATOM 1091 CE LYS A 67 10.884 40.802 16.303 1.00 0.00 C ATOM 1092 NZ LYS A 67 12.230 41.281 15.874 1.00 0.00 N1+ ATOM 0 H LYS A 67 5.780 44.609 17.107 1.00 0.00 H new ATOM 0 HA LYS A 67 6.285 42.505 15.145 1.00 0.00 H new ATOM 0 HB2 LYS A 67 8.197 43.854 16.084 1.00 0.00 H new ATOM 0 HB3 LYS A 67 7.785 43.315 17.700 1.00 0.00 H new ATOM 0 HG2 LYS A 67 8.167 40.944 17.044 1.00 0.00 H new ATOM 0 HG3 LYS A 67 8.478 41.427 15.388 1.00 0.00 H new ATOM 0 HD2 LYS A 67 10.392 42.909 16.299 1.00 0.00 H new ATOM 0 HD3 LYS A 67 10.155 42.127 17.850 1.00 0.00 H new ATOM 0 HE2 LYS A 67 10.985 40.074 17.108 1.00 0.00 H new ATOM 0 HE3 LYS A 67 10.386 40.296 15.476 1.00 0.00 H new ATOM 0 HZ1 LYS A 67 12.915 40.501 15.945 1.00 0.00 H new ATOM 0 HZ2 LYS A 67 12.183 41.612 14.889 1.00 0.00 H new ATOM 0 HZ3 LYS A 67 12.532 42.064 16.488 1.00 0.00 H new ATOM 1106 N GLU A 68 5.769 41.771 18.341 1.00 0.00 N ATOM 1107 CA GLU A 68 5.295 40.705 19.222 1.00 0.00 C ATOM 1108 C GLU A 68 3.806 40.417 19.053 1.00 0.00 C ATOM 1109 O GLU A 68 3.389 39.260 19.110 1.00 0.00 O ATOM 1110 CB GLU A 68 5.572 41.057 20.684 1.00 0.00 C ATOM 1111 CG GLU A 68 5.222 39.851 21.557 1.00 0.00 C ATOM 1112 CD GLU A 68 5.298 40.230 23.034 1.00 0.00 C ATOM 1113 OE1 GLU A 68 5.108 41.395 23.337 1.00 0.00 O ATOM 1114 OE2 GLU A 68 5.547 39.348 23.841 1.00 0.00 O1- ATOM 0 H GLU A 68 6.110 42.603 18.823 1.00 0.00 H new ATOM 0 HA GLU A 68 5.843 39.807 18.939 1.00 0.00 H new ATOM 0 HB2 GLU A 68 6.620 41.326 20.815 1.00 0.00 H new ATOM 0 HB3 GLU A 68 4.981 41.923 20.982 1.00 0.00 H new ATOM 0 HG2 GLU A 68 4.220 39.497 21.316 1.00 0.00 H new ATOM 0 HG3 GLU A 68 5.909 39.030 21.349 1.00 0.00 H new ATOM 1121 N ASP A 69 2.995 41.451 18.860 1.00 0.00 N ATOM 1122 CA ASP A 69 1.558 41.216 18.712 1.00 0.00 C ATOM 1123 C ASP A 69 1.291 40.374 17.477 1.00 0.00 C ATOM 1124 O ASP A 69 0.504 39.432 17.511 1.00 0.00 O ATOM 1125 CB ASP A 69 0.771 42.526 18.613 1.00 0.00 C ATOM 1126 CG ASP A 69 -0.720 42.242 18.771 1.00 0.00 C ATOM 1127 OD1 ASP A 69 -1.050 41.175 19.260 1.00 0.00 O1- ATOM 1128 OD2 ASP A 69 -1.509 43.095 18.397 1.00 0.00 O ATOM 0 H ASP A 69 3.289 42.426 18.803 1.00 0.00 H new ATOM 0 HA ASP A 69 1.223 40.686 19.604 1.00 0.00 H new ATOM 0 HB2 ASP A 69 1.103 43.220 19.385 1.00 0.00 H new ATOM 0 HB3 ASP A 69 0.960 43.004 17.652 1.00 0.00 H new ATOM 1133 N ILE A 70 1.943 40.722 16.379 1.00 0.00 N ATOM 1134 CA ILE A 70 1.753 39.983 15.144 1.00 0.00 C ATOM 1135 C ILE A 70 2.163 38.530 15.334 1.00 0.00 C ATOM 1136 O ILE A 70 1.456 37.619 14.907 1.00 0.00 O ATOM 1137 CB ILE A 70 2.562 40.614 14.013 1.00 0.00 C ATOM 1138 CG1 ILE A 70 2.114 42.068 13.838 1.00 0.00 C ATOM 1139 CG2 ILE A 70 2.307 39.836 12.721 1.00 0.00 C ATOM 1140 CD1 ILE A 70 2.887 42.714 12.691 1.00 0.00 C ATOM 0 H ILE A 70 2.599 41.500 16.318 1.00 0.00 H new ATOM 0 HA ILE A 70 0.697 40.020 14.877 1.00 0.00 H new ATOM 0 HB ILE A 70 3.626 40.584 14.248 1.00 0.00 H new ATOM 0 HG12 ILE A 70 1.044 42.106 13.634 1.00 0.00 H new ATOM 0 HG13 ILE A 70 2.283 42.623 14.761 1.00 0.00 H new ATOM 0 HG21 ILE A 70 2.882 40.281 11.909 1.00 0.00 H new ATOM 0 HG22 ILE A 70 2.612 38.798 12.855 1.00 0.00 H new ATOM 0 HG23 ILE A 70 1.245 39.873 12.477 1.00 0.00 H new ATOM 0 HD11 ILE A 70 2.564 43.748 12.571 1.00 0.00 H new ATOM 0 HD12 ILE A 70 3.954 42.691 12.913 1.00 0.00 H new ATOM 0 HD13 ILE A 70 2.696 42.165 11.769 1.00 0.00 H new ATOM 1152 N LEU A 71 3.295 38.309 15.996 1.00 0.00 N ATOM 1153 CA LEU A 71 3.754 36.951 16.239 1.00 0.00 C ATOM 1154 C LEU A 71 2.654 36.144 16.916 1.00 0.00 C ATOM 1155 O LEU A 71 2.437 34.977 16.593 1.00 0.00 O ATOM 1156 CB LEU A 71 5.004 36.980 17.123 1.00 0.00 C ATOM 1157 CG LEU A 71 6.190 37.518 16.319 1.00 0.00 C ATOM 1158 CD1 LEU A 71 7.432 37.587 17.211 1.00 0.00 C ATOM 1159 CD2 LEU A 71 6.465 36.577 15.142 1.00 0.00 C ATOM 0 H LEU A 71 3.901 39.041 16.367 1.00 0.00 H new ATOM 0 HA LEU A 71 4.001 36.480 15.287 1.00 0.00 H new ATOM 0 HB2 LEU A 71 4.829 37.608 17.997 1.00 0.00 H new ATOM 0 HB3 LEU A 71 5.225 35.978 17.490 1.00 0.00 H new ATOM 0 HG LEU A 71 5.956 38.517 15.951 1.00 0.00 H new ATOM 0 HD11 LEU A 71 8.273 37.971 16.634 1.00 0.00 H new ATOM 0 HD12 LEU A 71 7.238 38.250 18.054 1.00 0.00 H new ATOM 0 HD13 LEU A 71 7.670 36.590 17.581 1.00 0.00 H new ATOM 0 HD21 LEU A 71 7.309 36.954 14.564 1.00 0.00 H new ATOM 0 HD22 LEU A 71 6.699 35.581 15.519 1.00 0.00 H new ATOM 0 HD23 LEU A 71 5.583 36.525 14.504 1.00 0.00 H new ATOM 1171 N HIS A 72 1.962 36.785 17.848 1.00 0.00 N ATOM 1172 CA HIS A 72 0.875 36.139 18.577 1.00 0.00 C ATOM 1173 C HIS A 72 -0.243 35.710 17.632 1.00 0.00 C ATOM 1174 O HIS A 72 -0.765 34.599 17.735 1.00 0.00 O ATOM 1175 CB HIS A 72 0.323 37.117 19.616 1.00 0.00 C ATOM 1176 CG HIS A 72 -0.908 36.549 20.268 1.00 0.00 C ATOM 1177 ND1 HIS A 72 -2.119 36.447 19.601 1.00 0.00 N ATOM 1178 CD2 HIS A 72 -1.140 36.083 21.537 1.00 0.00 C ATOM 1179 CE1 HIS A 72 -3.017 35.941 20.466 1.00 0.00 C ATOM 1180 NE2 HIS A 72 -2.471 35.700 21.662 1.00 0.00 N ATOM 0 H HIS A 72 2.133 37.753 18.119 1.00 0.00 H new ATOM 0 HA HIS A 72 1.264 35.247 19.067 1.00 0.00 H new ATOM 0 HB2 HIS A 72 1.081 37.321 20.372 1.00 0.00 H new ATOM 0 HB3 HIS A 72 0.084 38.068 19.139 1.00 0.00 H new ATOM 0 HD2 HIS A 72 -0.400 36.023 22.321 1.00 0.00 H new ATOM 0 HE1 HIS A 72 -4.052 35.753 20.224 1.00 0.00 H new ATOM 0 HE2 HIS A 72 -2.931 35.318 22.488 1.00 0.00 H new ATOM 1189 N LYS A 73 -0.619 36.599 16.722 1.00 0.00 N ATOM 1190 CA LYS A 73 -1.694 36.307 15.775 1.00 0.00 C ATOM 1191 C LYS A 73 -1.325 35.144 14.864 1.00 0.00 C ATOM 1192 O LYS A 73 -2.082 34.183 14.729 1.00 0.00 O ATOM 1193 CB LYS A 73 -1.975 37.538 14.917 1.00 0.00 C ATOM 1194 CG LYS A 73 -2.175 38.764 15.813 1.00 0.00 C ATOM 1195 CD LYS A 73 -3.409 38.577 16.701 1.00 0.00 C ATOM 1196 CE LYS A 73 -4.622 38.222 15.838 1.00 0.00 C ATOM 1197 NZ LYS A 73 -5.859 38.759 16.474 1.00 0.00 N1+ ATOM 0 H LYS A 73 -0.200 37.523 16.617 1.00 0.00 H new ATOM 0 HA LYS A 73 -2.581 36.036 16.348 1.00 0.00 H new ATOM 0 HB2 LYS A 73 -1.146 37.710 14.230 1.00 0.00 H new ATOM 0 HB3 LYS A 73 -2.864 37.373 14.309 1.00 0.00 H new ATOM 0 HG2 LYS A 73 -1.292 38.918 16.433 1.00 0.00 H new ATOM 0 HG3 LYS A 73 -2.292 39.657 15.199 1.00 0.00 H new ATOM 0 HD2 LYS A 73 -3.227 37.788 17.430 1.00 0.00 H new ATOM 0 HD3 LYS A 73 -3.606 39.490 17.262 1.00 0.00 H new ATOM 0 HE2 LYS A 73 -4.504 38.639 14.838 1.00 0.00 H new ATOM 0 HE3 LYS A 73 -4.698 37.140 15.726 1.00 0.00 H new ATOM 0 HZ1 LYS A 73 -6.684 38.518 15.888 1.00 0.00 H new ATOM 0 HZ2 LYS A 73 -5.973 38.341 17.420 1.00 0.00 H new ATOM 0 HZ3 LYS A 73 -5.785 39.793 16.559 1.00 0.00 H new ATOM 1211 N LEU A 74 -0.168 35.239 14.223 1.00 0.00 N ATOM 1212 CA LEU A 74 0.260 34.184 13.320 1.00 0.00 C ATOM 1213 C LEU A 74 0.315 32.851 14.055 1.00 0.00 C ATOM 1214 O LEU A 74 -0.030 31.817 13.491 1.00 0.00 O ATOM 1215 CB LEU A 74 1.633 34.509 12.721 1.00 0.00 C ATOM 1216 CG LEU A 74 1.473 35.491 11.556 1.00 0.00 C ATOM 1217 CD1 LEU A 74 0.583 36.663 11.969 1.00 0.00 C ATOM 1218 CD2 LEU A 74 2.847 36.022 11.152 1.00 0.00 C ATOM 0 H LEU A 74 0.480 36.022 14.310 1.00 0.00 H new ATOM 0 HA LEU A 74 -0.465 34.112 12.509 1.00 0.00 H new ATOM 0 HB2 LEU A 74 2.280 34.940 13.485 1.00 0.00 H new ATOM 0 HB3 LEU A 74 2.114 33.595 12.374 1.00 0.00 H new ATOM 0 HG LEU A 74 1.011 34.972 10.716 1.00 0.00 H new ATOM 0 HD11 LEU A 74 0.478 37.353 11.132 1.00 0.00 H new ATOM 0 HD12 LEU A 74 -0.400 36.290 12.257 1.00 0.00 H new ATOM 0 HD13 LEU A 74 1.035 37.183 12.813 1.00 0.00 H new ATOM 0 HD21 LEU A 74 2.737 36.721 10.323 1.00 0.00 H new ATOM 0 HD22 LEU A 74 3.303 36.533 12.000 1.00 0.00 H new ATOM 0 HD23 LEU A 74 3.482 35.191 10.844 1.00 0.00 H new ATOM 1230 N ASN A 75 0.735 32.873 15.316 1.00 0.00 N ATOM 1231 CA ASN A 75 0.805 31.637 16.085 1.00 0.00 C ATOM 1232 C ASN A 75 -0.565 30.973 16.147 1.00 0.00 C ATOM 1233 O ASN A 75 -0.695 29.772 15.906 1.00 0.00 O ATOM 1234 CB ASN A 75 1.287 31.913 17.513 1.00 0.00 C ATOM 1235 CG ASN A 75 2.719 32.442 17.516 1.00 0.00 C ATOM 1236 OD1 ASN A 75 3.329 32.668 16.389 1.00 0.00 O flip ATOM 1237 ND2 ASN A 75 3.295 32.658 18.585 1.00 0.00 N flip ATOM 0 H ASN A 75 1.026 33.712 15.817 1.00 0.00 H new ATOM 0 HA ASN A 75 1.513 30.974 15.587 1.00 0.00 H new ATOM 0 HB2 ASN A 75 0.627 32.638 17.989 1.00 0.00 H new ATOM 0 HB3 ASN A 75 1.233 30.997 18.102 1.00 0.00 H new ATOM 0 HD21 ASN A 75 2.816 32.480 19.468 1.00 0.00 H new ATOM 0 HD22 ASN A 75 4.251 33.014 18.586 1.00 0.00 H new ATOM 1244 N GLU A 76 -1.587 31.762 16.469 1.00 0.00 N ATOM 1245 CA GLU A 76 -2.941 31.232 16.554 1.00 0.00 C ATOM 1246 C GLU A 76 -3.418 30.785 15.185 1.00 0.00 C ATOM 1247 O GLU A 76 -4.090 29.763 15.051 1.00 0.00 O ATOM 1248 CB GLU A 76 -3.891 32.296 17.107 1.00 0.00 C ATOM 1249 CG GLU A 76 -3.702 32.430 18.621 1.00 0.00 C ATOM 1250 CD GLU A 76 -2.303 31.977 19.029 1.00 0.00 C ATOM 1251 OE1 GLU A 76 -2.119 30.785 19.212 1.00 0.00 O ATOM 1252 OE2 GLU A 76 -1.439 32.828 19.155 1.00 0.00 O1- ATOM 0 H GLU A 76 -1.504 32.758 16.673 1.00 0.00 H new ATOM 0 HA GLU A 76 -2.935 30.374 17.226 1.00 0.00 H new ATOM 0 HB2 GLU A 76 -3.700 33.253 16.622 1.00 0.00 H new ATOM 0 HB3 GLU A 76 -4.923 32.026 16.883 1.00 0.00 H new ATOM 0 HG2 GLU A 76 -3.857 33.466 18.922 1.00 0.00 H new ATOM 0 HG3 GLU A 76 -4.450 31.832 19.141 1.00 0.00 H new ATOM 1259 N GLN A 77 -3.065 31.554 14.167 1.00 0.00 N ATOM 1260 CA GLN A 77 -3.463 31.221 12.811 1.00 0.00 C ATOM 1261 C GLN A 77 -2.723 29.971 12.341 1.00 0.00 C ATOM 1262 O GLN A 77 -3.297 29.108 11.679 1.00 0.00 O ATOM 1263 CB GLN A 77 -3.150 32.404 11.886 1.00 0.00 C ATOM 1264 CG GLN A 77 -4.234 32.534 10.813 1.00 0.00 C ATOM 1265 CD GLN A 77 -3.979 31.536 9.696 1.00 0.00 C ATOM 1266 OE1 GLN A 77 -3.369 30.490 9.923 1.00 0.00 O ATOM 1267 NE2 GLN A 77 -4.404 31.798 8.491 1.00 0.00 N ATOM 0 H GLN A 77 -2.509 32.405 14.253 1.00 0.00 H new ATOM 0 HA GLN A 77 -4.534 31.019 12.785 1.00 0.00 H new ATOM 0 HB2 GLN A 77 -3.090 33.324 12.467 1.00 0.00 H new ATOM 0 HB3 GLN A 77 -2.177 32.260 11.416 1.00 0.00 H new ATOM 0 HG2 GLN A 77 -5.216 32.358 11.253 1.00 0.00 H new ATOM 0 HG3 GLN A 77 -4.241 33.548 10.412 1.00 0.00 H new ATOM 0 HE21 GLN A 77 -4.909 32.665 8.305 1.00 0.00 H new ATOM 0 HE22 GLN A 77 -4.232 31.136 7.734 1.00 0.00 H new ATOM 1276 N TRP A 78 -1.444 29.887 12.693 1.00 0.00 N ATOM 1277 CA TRP A 78 -0.621 28.743 12.314 1.00 0.00 C ATOM 1278 C TRP A 78 -1.255 27.433 12.783 1.00 0.00 C ATOM 1279 O TRP A 78 -1.397 26.491 12.004 1.00 0.00 O ATOM 1280 CB TRP A 78 0.764 28.882 12.949 1.00 0.00 C ATOM 1281 CG TRP A 78 1.793 28.245 12.074 1.00 0.00 C ATOM 1282 CD1 TRP A 78 1.873 26.924 11.794 1.00 0.00 C ATOM 1283 CD2 TRP A 78 2.893 28.882 11.369 1.00 0.00 C ATOM 1284 NE1 TRP A 78 2.955 26.711 10.956 1.00 0.00 N ATOM 1285 CE2 TRP A 78 3.614 27.888 10.666 1.00 0.00 C ATOM 1286 CE3 TRP A 78 3.331 30.214 11.269 1.00 0.00 C ATOM 1287 CZ2 TRP A 78 4.732 28.205 9.892 1.00 0.00 C ATOM 1288 CZ3 TRP A 78 4.455 30.538 10.492 1.00 0.00 C ATOM 1289 CH2 TRP A 78 5.155 29.534 9.805 1.00 0.00 C ATOM 0 H TRP A 78 -0.955 30.596 13.239 1.00 0.00 H new ATOM 0 HA TRP A 78 -0.540 28.723 11.227 1.00 0.00 H new ATOM 0 HB2 TRP A 78 1.002 29.936 13.096 1.00 0.00 H new ATOM 0 HB3 TRP A 78 0.771 28.413 13.933 1.00 0.00 H new ATOM 0 HD1 TRP A 78 1.204 26.161 12.163 1.00 0.00 H new ATOM 0 HE1 TRP A 78 3.231 25.797 10.597 1.00 0.00 H new ATOM 0 HE3 TRP A 78 2.799 30.994 11.794 1.00 0.00 H new ATOM 0 HZ2 TRP A 78 5.266 27.429 9.364 1.00 0.00 H new ATOM 0 HZ3 TRP A 78 4.782 31.565 10.423 1.00 0.00 H new ATOM 0 HH2 TRP A 78 6.020 29.788 9.210 1.00 0.00 H new ATOM 1300 N ASN A 79 -1.636 27.379 14.061 1.00 0.00 N ATOM 1301 CA ASN A 79 -2.252 26.175 14.612 1.00 0.00 C ATOM 1302 C ASN A 79 -3.620 25.950 13.988 1.00 0.00 C ATOM 1303 O ASN A 79 -3.999 24.820 13.675 1.00 0.00 O ATOM 1304 CB ASN A 79 -2.420 26.313 16.127 1.00 0.00 C ATOM 1305 CG ASN A 79 -1.086 26.652 16.778 1.00 0.00 C ATOM 1306 OD1 ASN A 79 -0.033 26.232 16.298 1.00 0.00 O ATOM 1307 ND2 ASN A 79 -1.068 27.394 17.853 1.00 0.00 N ATOM 0 H ASN A 79 -1.530 28.146 14.725 1.00 0.00 H new ATOM 0 HA ASN A 79 -1.603 25.328 14.389 1.00 0.00 H new ATOM 0 HB2 ASN A 79 -3.149 27.092 16.349 1.00 0.00 H new ATOM 0 HB3 ASN A 79 -2.809 25.384 16.543 1.00 0.00 H new ATOM 0 HD21 ASN A 79 -0.180 27.627 18.297 1.00 0.00 H new ATOM 0 HD22 ASN A 79 -1.942 27.740 18.248 1.00 0.00 H new ATOM 1314 N LYS A 80 -4.358 27.040 13.824 1.00 0.00 N ATOM 1315 CA LYS A 80 -5.691 26.973 13.254 1.00 0.00 C ATOM 1316 C LYS A 80 -5.634 27.044 11.734 1.00 0.00 C ATOM 1317 O LYS A 80 -6.668 27.094 11.070 1.00 0.00 O ATOM 1318 CB LYS A 80 -6.539 28.124 13.795 1.00 0.00 C ATOM 1319 CG LYS A 80 -6.661 27.996 15.317 1.00 0.00 C ATOM 1320 CD LYS A 80 -7.610 29.076 15.842 1.00 0.00 C ATOM 1321 CE LYS A 80 -7.654 29.023 17.372 1.00 0.00 C ATOM 1322 NZ LYS A 80 -7.835 30.400 17.909 1.00 0.00 N1+ ATOM 0 H LYS A 80 -4.053 27.980 14.079 1.00 0.00 H new ATOM 0 HA LYS A 80 -6.142 26.022 13.537 1.00 0.00 H new ATOM 0 HB2 LYS A 80 -6.083 29.079 13.535 1.00 0.00 H new ATOM 0 HB3 LYS A 80 -7.528 28.108 13.337 1.00 0.00 H new ATOM 0 HG2 LYS A 80 -7.036 27.007 15.581 1.00 0.00 H new ATOM 0 HG3 LYS A 80 -5.681 28.100 15.782 1.00 0.00 H new ATOM 0 HD2 LYS A 80 -7.276 30.060 15.512 1.00 0.00 H new ATOM 0 HD3 LYS A 80 -8.610 28.925 15.434 1.00 0.00 H new ATOM 0 HE2 LYS A 80 -8.472 28.382 17.701 1.00 0.00 H new ATOM 0 HE3 LYS A 80 -6.732 28.588 17.759 1.00 0.00 H new ATOM 0 HZ1 LYS A 80 -7.865 30.366 18.948 1.00 0.00 H new ATOM 0 HZ2 LYS A 80 -7.041 30.998 17.605 1.00 0.00 H new ATOM 0 HZ3 LYS A 80 -8.726 30.798 17.550 1.00 0.00 H new ATOM 1336 N ASP A 81 -4.424 27.045 11.183 1.00 0.00 N ATOM 1337 CA ASP A 81 -4.265 27.103 9.737 1.00 0.00 C ATOM 1338 C ASP A 81 -5.107 26.020 9.070 1.00 0.00 C ATOM 1339 O ASP A 81 -5.149 25.996 7.852 1.00 0.00 O ATOM 1340 CB ASP A 81 -2.792 26.920 9.364 1.00 0.00 C ATOM 1341 CG ASP A 81 -2.282 25.575 9.874 1.00 0.00 C ATOM 1342 OD1 ASP A 81 -3.099 24.696 10.088 1.00 0.00 O ATOM 1343 OD2 ASP A 81 -1.081 25.448 10.049 1.00 0.00 O1- ATOM 1344 OXT ASP A 81 -5.697 25.231 9.790 1.00 0.00 O ATOM 0 H ASP A 81 -3.551 27.007 11.709 1.00 0.00 H new ATOM 0 HA ASP A 81 -4.603 28.078 9.387 1.00 0.00 H new ATOM 0 HB2 ASP A 81 -2.674 26.975 8.282 1.00 0.00 H new ATOM 0 HB3 ASP A 81 -2.198 27.728 9.791 1.00 0.00 H new