USER MOD reduce.3.24.130724 H: found=0, std=0, add=545, rem=0, adj=15 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 72 HIS : no HD1:sc= 0 X(o=0,f=-0.015) USER MOD Set 1.2: A 73 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 THR OG1 : rot 169:sc= -0.973 USER MOD Single : A 15 ASN :FLIP amide:sc= -2.87! C(o=-5.4!,f=-2.9!) USER MOD Single : A 16 GLN : amide:sc= -10.5! C(o=-11!,f=-16!) USER MOD Single : A 18 LYS NZ :NH3+ 146:sc= 0.644 (180deg=0.16) USER MOD Single : A 19 GLN :FLIP amide:sc= -8.01! C(o=-10!,f=-8!) USER MOD Single : A 23 SER OG : rot 81:sc= 1.28 USER MOD Single : A 28 ASN : amide:sc=-0.00412 K(o=-0.0041,f=-1.2) USER MOD Single : A 30 GLN : amide:sc= -2.91 K(o=-2.9,f=-5.4!) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 ASN : amide:sc= -3.33! C(o=-3.3!,f=-4.4!) USER MOD Single : A 46 GLN :FLIP amide:sc= -1.13 F(o=-4.1!,f=-1.1) USER MOD Single : A 51 HIS : no HD1:sc= -9.12! C(o=-9.1!,f=-10!) USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 57 HIS : no HD1:sc= -0.333 X(o=-0.33,f=0.043) USER MOD Single : A 60 MET CE :methyl 138:sc= -0.0295 (180deg=-0.198) USER MOD Single : A 61 CYS SG : rot -78:sc= -1.1! USER MOD Single : A 63 LYS NZ :NH3+ -108:sc= 1.08 (180deg=-1.23) USER MOD Single : A 65 LYS NZ :NH3+ 141:sc= -1.24 (180deg=-3.83!) USER MOD Single : A 66 SER OG : rot -117:sc= -2.3! USER MOD Single : A 67 LYS NZ :NH3+ 152:sc= -0.917 (180deg=-2.61!) USER MOD Single : A 75 ASN :FLIP amide:sc= -2.7! C(o=-4.7!,f=-2.7!) USER MOD Single : A 77 GLN : amide:sc= -0.423 K(o=-0.42,f=-1.3) USER MOD Single : A 79 ASN :FLIP amide:sc= -2.6! C(o=-9.2!,f=-2.6!) USER MOD Single : A 80 LYS NZ :NH3+ -163:sc= -0.47 (180deg=-1.18) USER MOD ----------------------------------------------------------------- ATOM 92 N LYS A 8 3.393 50.861 2.197 1.00 0.00 N ATOM 93 CA LYS A 8 3.614 49.476 2.594 1.00 0.00 C ATOM 94 C LYS A 8 5.103 49.208 2.797 1.00 0.00 C ATOM 95 O LYS A 8 5.936 50.091 2.595 1.00 0.00 O ATOM 96 CB LYS A 8 3.066 48.530 1.521 1.00 0.00 C ATOM 97 CG LYS A 8 1.538 48.615 1.486 1.00 0.00 C ATOM 98 CD LYS A 8 0.987 47.523 0.566 1.00 0.00 C ATOM 99 CE LYS A 8 -0.365 47.045 1.100 1.00 0.00 C ATOM 100 NZ LYS A 8 -1.181 46.495 -0.020 1.00 0.00 N1+ ATOM 0 HA LYS A 8 3.092 49.300 3.535 1.00 0.00 H new ATOM 0 HB2 LYS A 8 3.476 48.794 0.546 1.00 0.00 H new ATOM 0 HB3 LYS A 8 3.378 47.507 1.732 1.00 0.00 H new ATOM 0 HG2 LYS A 8 1.133 48.497 2.491 1.00 0.00 H new ATOM 0 HG3 LYS A 8 1.226 49.597 1.130 1.00 0.00 H new ATOM 0 HD2 LYS A 8 0.875 47.908 -0.448 1.00 0.00 H new ATOM 0 HD3 LYS A 8 1.686 46.688 0.514 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -0.216 46.281 1.863 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -0.892 47.872 1.575 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -2.099 46.171 0.346 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -1.335 47.236 -0.734 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -0.679 45.694 -0.454 1.00 0.00 H new ATOM 114 N PHE A 9 5.428 47.985 3.203 1.00 0.00 N ATOM 115 CA PHE A 9 6.818 47.604 3.439 1.00 0.00 C ATOM 116 C PHE A 9 7.530 47.258 2.133 1.00 0.00 C ATOM 117 O PHE A 9 6.920 46.738 1.197 1.00 0.00 O ATOM 118 CB PHE A 9 6.862 46.404 4.383 1.00 0.00 C ATOM 119 CG PHE A 9 6.473 46.850 5.773 1.00 0.00 C ATOM 120 CD1 PHE A 9 7.453 47.304 6.666 1.00 0.00 C ATOM 121 CD2 PHE A 9 5.130 46.813 6.170 1.00 0.00 C ATOM 122 CE1 PHE A 9 7.090 47.720 7.952 1.00 0.00 C ATOM 123 CE2 PHE A 9 4.767 47.231 7.457 1.00 0.00 C ATOM 124 CZ PHE A 9 5.747 47.683 8.348 1.00 0.00 C ATOM 0 H PHE A 9 4.751 47.242 3.375 1.00 0.00 H new ATOM 0 HA PHE A 9 7.334 48.452 3.889 1.00 0.00 H new ATOM 0 HB2 PHE A 9 6.182 45.627 4.034 1.00 0.00 H new ATOM 0 HB3 PHE A 9 7.862 45.971 4.394 1.00 0.00 H new ATOM 0 HD1 PHE A 9 8.489 47.333 6.362 1.00 0.00 H new ATOM 0 HD2 PHE A 9 4.374 46.462 5.483 1.00 0.00 H new ATOM 0 HE1 PHE A 9 7.846 48.070 8.640 1.00 0.00 H new ATOM 0 HE2 PHE A 9 3.731 47.204 7.761 1.00 0.00 H new ATOM 0 HZ PHE A 9 5.468 48.003 9.341 1.00 0.00 H new ATOM 134 N THR A 10 8.830 47.548 2.083 1.00 0.00 N ATOM 135 CA THR A 10 9.627 47.263 0.893 1.00 0.00 C ATOM 136 C THR A 10 10.126 45.824 0.911 1.00 0.00 C ATOM 137 O THR A 10 10.144 45.178 1.959 1.00 0.00 O ATOM 138 CB THR A 10 10.833 48.203 0.826 1.00 0.00 C ATOM 139 OG1 THR A 10 11.662 47.982 1.958 1.00 0.00 O ATOM 140 CG2 THR A 10 10.359 49.656 0.807 1.00 0.00 C ATOM 0 H THR A 10 9.350 47.977 2.848 1.00 0.00 H new ATOM 0 HA THR A 10 8.992 47.414 0.020 1.00 0.00 H new ATOM 0 HB THR A 10 11.398 48.004 -0.084 1.00 0.00 H new ATOM 0 HG1 THR A 10 12.516 48.447 1.834 1.00 0.00 H new ATOM 0 HG21 THR A 10 11.222 50.320 0.759 1.00 0.00 H new ATOM 0 HG22 THR A 10 9.726 49.821 -0.065 1.00 0.00 H new ATOM 0 HG23 THR A 10 9.790 49.865 1.713 1.00 0.00 H new ATOM 148 N ASP A 11 10.534 45.320 -0.253 1.00 0.00 N ATOM 149 CA ASP A 11 11.032 43.952 -0.338 1.00 0.00 C ATOM 150 C ASP A 11 12.164 43.744 0.661 1.00 0.00 C ATOM 151 O ASP A 11 12.216 42.726 1.350 1.00 0.00 O ATOM 152 CB ASP A 11 11.552 43.667 -1.748 1.00 0.00 C ATOM 153 CG ASP A 11 10.403 43.702 -2.750 1.00 0.00 C ATOM 154 OD1 ASP A 11 9.270 43.544 -2.328 1.00 0.00 O ATOM 155 OD2 ASP A 11 10.675 43.886 -3.925 1.00 0.00 O1- ATOM 0 H ASP A 11 10.529 45.831 -1.136 1.00 0.00 H new ATOM 0 HA ASP A 11 10.212 43.271 -0.108 1.00 0.00 H new ATOM 0 HB2 ASP A 11 12.306 44.405 -2.022 1.00 0.00 H new ATOM 0 HB3 ASP A 11 12.037 42.691 -1.774 1.00 0.00 H new ATOM 160 N ASP A 12 13.065 44.719 0.741 1.00 0.00 N ATOM 161 CA ASP A 12 14.187 44.629 1.668 1.00 0.00 C ATOM 162 C ASP A 12 13.684 44.581 3.102 1.00 0.00 C ATOM 163 O ASP A 12 14.088 43.727 3.887 1.00 0.00 O ATOM 164 CB ASP A 12 15.118 45.830 1.486 1.00 0.00 C ATOM 165 CG ASP A 12 15.824 45.734 0.140 1.00 0.00 C ATOM 166 OD1 ASP A 12 15.686 44.709 -0.505 1.00 0.00 O ATOM 167 OD2 ASP A 12 16.494 46.686 -0.227 1.00 0.00 O1- ATOM 0 H ASP A 12 13.041 45.571 0.181 1.00 0.00 H new ATOM 0 HA ASP A 12 14.740 43.714 1.456 1.00 0.00 H new ATOM 0 HB2 ASP A 12 14.547 46.757 1.542 1.00 0.00 H new ATOM 0 HB3 ASP A 12 15.852 45.858 2.291 1.00 0.00 H new ATOM 172 N GLU A 13 12.777 45.489 3.431 1.00 0.00 N ATOM 173 CA GLU A 13 12.210 45.532 4.771 1.00 0.00 C ATOM 174 C GLU A 13 11.425 44.260 5.042 1.00 0.00 C ATOM 175 O GLU A 13 11.451 43.715 6.145 1.00 0.00 O ATOM 176 CB GLU A 13 11.285 46.740 4.890 1.00 0.00 C ATOM 177 CG GLU A 13 12.117 48.024 4.851 1.00 0.00 C ATOM 178 CD GLU A 13 11.205 49.238 4.980 1.00 0.00 C ATOM 179 OE1 GLU A 13 10.005 49.064 4.861 1.00 0.00 O1- ATOM 180 OE2 GLU A 13 11.721 50.323 5.191 1.00 0.00 O ATOM 0 H GLU A 13 12.420 46.201 2.794 1.00 0.00 H new ATOM 0 HA GLU A 13 13.016 45.615 5.501 1.00 0.00 H new ATOM 0 HB2 GLU A 13 10.560 46.738 4.076 1.00 0.00 H new ATOM 0 HB3 GLU A 13 10.719 46.688 5.820 1.00 0.00 H new ATOM 0 HG2 GLU A 13 12.847 48.019 5.660 1.00 0.00 H new ATOM 0 HG3 GLU A 13 12.677 48.077 3.917 1.00 0.00 H new ATOM 187 N TRP A 14 10.731 43.798 4.016 1.00 0.00 N ATOM 188 CA TRP A 14 9.937 42.596 4.120 1.00 0.00 C ATOM 189 C TRP A 14 10.836 41.412 4.450 1.00 0.00 C ATOM 190 O TRP A 14 10.523 40.609 5.324 1.00 0.00 O ATOM 191 CB TRP A 14 9.220 42.376 2.788 1.00 0.00 C ATOM 192 CG TRP A 14 7.953 41.610 2.985 1.00 0.00 C ATOM 193 CD1 TRP A 14 7.598 40.528 2.261 1.00 0.00 C ATOM 194 CD2 TRP A 14 6.859 41.852 3.926 1.00 0.00 C ATOM 195 NE1 TRP A 14 6.366 40.079 2.699 1.00 0.00 N ATOM 196 CE2 TRP A 14 5.873 40.861 3.722 1.00 0.00 C ATOM 197 CE3 TRP A 14 6.627 42.818 4.927 1.00 0.00 C ATOM 198 CZ2 TRP A 14 4.705 40.823 4.477 1.00 0.00 C ATOM 199 CZ3 TRP A 14 5.449 42.783 5.688 1.00 0.00 C ATOM 200 CH2 TRP A 14 4.491 41.786 5.466 1.00 0.00 C ATOM 0 H TRP A 14 10.705 44.243 3.099 1.00 0.00 H new ATOM 0 HA TRP A 14 9.200 42.694 4.918 1.00 0.00 H new ATOM 0 HB2 TRP A 14 9.000 43.338 2.326 1.00 0.00 H new ATOM 0 HB3 TRP A 14 9.874 41.836 2.103 1.00 0.00 H new ATOM 0 HD1 TRP A 14 8.182 40.085 1.468 1.00 0.00 H new ATOM 0 HE1 TRP A 14 5.881 39.269 2.313 1.00 0.00 H new ATOM 0 HE3 TRP A 14 7.361 43.589 5.109 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 3.968 40.054 4.299 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 5.280 43.530 6.450 1.00 0.00 H new ATOM 0 HH2 TRP A 14 3.588 41.762 6.058 1.00 0.00 H new ATOM 211 N ASN A 15 11.957 41.308 3.747 1.00 0.00 N ATOM 212 CA ASN A 15 12.891 40.213 3.975 1.00 0.00 C ATOM 213 C ASN A 15 13.362 40.178 5.427 1.00 0.00 C ATOM 214 O ASN A 15 13.459 39.108 6.031 1.00 0.00 O ATOM 215 CB ASN A 15 14.088 40.380 3.050 1.00 0.00 C ATOM 216 CG ASN A 15 13.610 40.375 1.602 1.00 0.00 C ATOM 217 OD1 ASN A 15 14.012 41.311 0.786 1.00 0.00 O flip ATOM 218 ND2 ASN A 15 12.837 39.503 1.205 1.00 0.00 N flip ATOM 0 H ASN A 15 12.240 41.964 3.019 1.00 0.00 H new ATOM 0 HA ASN A 15 12.382 39.272 3.765 1.00 0.00 H new ATOM 0 HB2 ASN A 15 14.606 41.313 3.271 1.00 0.00 H new ATOM 0 HB3 ASN A 15 14.803 39.573 3.212 1.00 0.00 H new ATOM 0 HD21 ASN A 15 12.523 38.771 1.842 1.00 0.00 H new ATOM 0 HD22 ASN A 15 12.511 39.512 0.239 1.00 0.00 H new ATOM 225 N GLN A 16 13.632 41.350 5.990 1.00 0.00 N ATOM 226 CA GLN A 16 14.065 41.420 7.384 1.00 0.00 C ATOM 227 C GLN A 16 12.948 40.883 8.266 1.00 0.00 C ATOM 228 O GLN A 16 13.185 40.124 9.207 1.00 0.00 O ATOM 229 CB GLN A 16 14.383 42.864 7.789 1.00 0.00 C ATOM 230 CG GLN A 16 15.758 43.273 7.255 1.00 0.00 C ATOM 231 CD GLN A 16 15.862 42.966 5.766 1.00 0.00 C ATOM 232 OE1 GLN A 16 15.784 41.804 5.365 1.00 0.00 O ATOM 233 NE2 GLN A 16 16.033 43.942 4.917 1.00 0.00 N ATOM 0 H GLN A 16 13.561 42.250 5.515 1.00 0.00 H new ATOM 0 HA GLN A 16 14.970 40.825 7.505 1.00 0.00 H new ATOM 0 HB2 GLN A 16 13.619 43.536 7.398 1.00 0.00 H new ATOM 0 HB3 GLN A 16 14.364 42.957 8.875 1.00 0.00 H new ATOM 0 HG2 GLN A 16 15.920 44.337 7.426 1.00 0.00 H new ATOM 0 HG3 GLN A 16 16.539 42.741 7.798 1.00 0.00 H new ATOM 0 HE21 GLN A 16 16.097 44.903 5.251 1.00 0.00 H new ATOM 0 HE22 GLN A 16 16.102 43.743 3.919 1.00 0.00 H new ATOM 242 N LEU A 17 11.724 41.281 7.939 1.00 0.00 N ATOM 243 CA LEU A 17 10.559 40.833 8.685 1.00 0.00 C ATOM 244 C LEU A 17 10.437 39.316 8.601 1.00 0.00 C ATOM 245 O LEU A 17 10.088 38.657 9.581 1.00 0.00 O ATOM 246 CB LEU A 17 9.301 41.494 8.119 1.00 0.00 C ATOM 247 CG LEU A 17 8.068 41.014 8.886 1.00 0.00 C ATOM 248 CD1 LEU A 17 8.107 41.559 10.313 1.00 0.00 C ATOM 249 CD2 LEU A 17 6.807 41.522 8.186 1.00 0.00 C ATOM 0 H LEU A 17 11.515 41.911 7.164 1.00 0.00 H new ATOM 0 HA LEU A 17 10.672 41.117 9.731 1.00 0.00 H new ATOM 0 HB2 LEU A 17 9.386 42.578 8.192 1.00 0.00 H new ATOM 0 HB3 LEU A 17 9.198 41.253 7.061 1.00 0.00 H new ATOM 0 HG LEU A 17 8.060 39.924 8.914 1.00 0.00 H new ATOM 0 HD11 LEU A 17 7.227 41.216 10.858 1.00 0.00 H new ATOM 0 HD12 LEU A 17 9.007 41.202 10.814 1.00 0.00 H new ATOM 0 HD13 LEU A 17 8.115 42.649 10.286 1.00 0.00 H new ATOM 0 HD21 LEU A 17 5.926 41.181 8.730 1.00 0.00 H new ATOM 0 HD22 LEU A 17 6.819 42.612 8.160 1.00 0.00 H new ATOM 0 HD23 LEU A 17 6.776 41.136 7.167 1.00 0.00 H new ATOM 261 N LYS A 18 10.743 38.760 7.430 1.00 0.00 N ATOM 262 CA LYS A 18 10.677 37.316 7.246 1.00 0.00 C ATOM 263 C LYS A 18 11.625 36.618 8.207 1.00 0.00 C ATOM 264 O LYS A 18 11.254 35.647 8.863 1.00 0.00 O ATOM 265 CB LYS A 18 11.058 36.951 5.810 1.00 0.00 C ATOM 266 CG LYS A 18 9.994 37.482 4.856 1.00 0.00 C ATOM 267 CD LYS A 18 10.358 37.110 3.417 1.00 0.00 C ATOM 268 CE LYS A 18 9.633 38.042 2.445 1.00 0.00 C ATOM 269 NZ LYS A 18 8.606 37.279 1.682 1.00 0.00 N1+ ATOM 0 H LYS A 18 11.036 39.283 6.604 1.00 0.00 H new ATOM 0 HA LYS A 18 9.656 36.990 7.446 1.00 0.00 H new ATOM 0 HB2 LYS A 18 12.031 37.375 5.561 1.00 0.00 H new ATOM 0 HB3 LYS A 18 11.146 35.869 5.709 1.00 0.00 H new ATOM 0 HG2 LYS A 18 9.020 37.066 5.114 1.00 0.00 H new ATOM 0 HG3 LYS A 18 9.913 38.565 4.952 1.00 0.00 H new ATOM 0 HD2 LYS A 18 11.436 37.186 3.273 1.00 0.00 H new ATOM 0 HD3 LYS A 18 10.082 36.075 3.218 1.00 0.00 H new ATOM 0 HE2 LYS A 18 9.160 38.857 2.993 1.00 0.00 H new ATOM 0 HE3 LYS A 18 10.349 38.493 1.758 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 7.788 37.892 1.492 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 9.012 36.955 0.781 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 8.300 36.456 2.239 1.00 0.00 H new ATOM 283 N GLN A 19 12.853 37.119 8.288 1.00 0.00 N ATOM 284 CA GLN A 19 13.834 36.522 9.177 1.00 0.00 C ATOM 285 C GLN A 19 13.341 36.598 10.616 1.00 0.00 C ATOM 286 O GLN A 19 13.454 35.632 11.368 1.00 0.00 O ATOM 287 CB GLN A 19 15.178 37.246 9.038 1.00 0.00 C ATOM 288 CG GLN A 19 15.793 36.979 7.651 1.00 0.00 C ATOM 289 CD GLN A 19 14.774 36.324 6.717 1.00 0.00 C ATOM 290 OE1 GLN A 19 14.571 35.036 6.786 1.00 0.00 O flip ATOM 291 NE2 GLN A 19 14.156 37.003 5.898 1.00 0.00 N flip ATOM 0 H GLN A 19 13.186 37.924 7.757 1.00 0.00 H new ATOM 0 HA GLN A 19 13.971 35.475 8.906 1.00 0.00 H new ATOM 0 HB2 GLN A 19 15.037 38.318 9.180 1.00 0.00 H new ATOM 0 HB3 GLN A 19 15.862 36.909 9.817 1.00 0.00 H new ATOM 0 HG2 GLN A 19 16.140 37.916 7.216 1.00 0.00 H new ATOM 0 HG3 GLN A 19 16.665 36.333 7.754 1.00 0.00 H new ATOM 0 HE21 GLN A 19 14.316 38.009 5.845 1.00 0.00 H new ATOM 0 HE22 GLN A 19 13.484 36.560 5.272 1.00 0.00 H new ATOM 300 N ASP A 20 12.788 37.749 10.992 1.00 0.00 N ATOM 301 CA ASP A 20 12.278 37.935 12.343 1.00 0.00 C ATOM 302 C ASP A 20 11.174 36.920 12.653 1.00 0.00 C ATOM 303 O ASP A 20 11.145 36.345 13.740 1.00 0.00 O ATOM 304 CB ASP A 20 11.729 39.359 12.484 1.00 0.00 C ATOM 305 CG ASP A 20 12.867 40.369 12.384 1.00 0.00 C ATOM 306 OD1 ASP A 20 13.996 39.989 12.650 1.00 0.00 O ATOM 307 OD2 ASP A 20 12.596 41.507 12.038 1.00 0.00 O1- ATOM 0 H ASP A 20 12.683 38.560 10.383 1.00 0.00 H new ATOM 0 HA ASP A 20 13.092 37.780 13.051 1.00 0.00 H new ATOM 0 HB2 ASP A 20 10.991 39.552 11.705 1.00 0.00 H new ATOM 0 HB3 ASP A 20 11.218 39.468 13.441 1.00 0.00 H new ATOM 312 N PHE A 21 10.274 36.696 11.693 1.00 0.00 N ATOM 313 CA PHE A 21 9.188 35.738 11.893 1.00 0.00 C ATOM 314 C PHE A 21 9.741 34.322 11.964 1.00 0.00 C ATOM 315 O PHE A 21 9.402 33.544 12.856 1.00 0.00 O ATOM 316 CB PHE A 21 8.192 35.809 10.732 1.00 0.00 C ATOM 317 CG PHE A 21 7.274 36.999 10.894 1.00 0.00 C ATOM 318 CD1 PHE A 21 7.660 38.099 11.673 1.00 0.00 C ATOM 319 CD2 PHE A 21 6.029 37.000 10.253 1.00 0.00 C ATOM 320 CE1 PHE A 21 6.800 39.196 11.808 1.00 0.00 C ATOM 321 CE2 PHE A 21 5.171 38.096 10.390 1.00 0.00 C ATOM 322 CZ PHE A 21 5.556 39.194 11.166 1.00 0.00 C ATOM 0 H PHE A 21 10.275 37.158 10.783 1.00 0.00 H new ATOM 0 HA PHE A 21 8.686 35.990 12.827 1.00 0.00 H new ATOM 0 HB2 PHE A 21 8.730 35.884 9.787 1.00 0.00 H new ATOM 0 HB3 PHE A 21 7.604 34.892 10.692 1.00 0.00 H new ATOM 0 HD1 PHE A 21 8.620 38.100 12.168 1.00 0.00 H new ATOM 0 HD2 PHE A 21 5.731 36.153 9.652 1.00 0.00 H new ATOM 0 HE1 PHE A 21 7.097 40.044 12.408 1.00 0.00 H new ATOM 0 HE2 PHE A 21 4.210 38.094 9.896 1.00 0.00 H new ATOM 0 HZ PHE A 21 4.893 40.041 11.270 1.00 0.00 H new ATOM 332 N ILE A 22 10.595 34.000 11.005 1.00 0.00 N ATOM 333 CA ILE A 22 11.200 32.683 10.946 1.00 0.00 C ATOM 334 C ILE A 22 11.970 32.390 12.228 1.00 0.00 C ATOM 335 O ILE A 22 11.788 31.342 12.846 1.00 0.00 O ATOM 336 CB ILE A 22 12.116 32.600 9.729 1.00 0.00 C ATOM 337 CG1 ILE A 22 11.264 32.760 8.465 1.00 0.00 C ATOM 338 CG2 ILE A 22 12.806 31.240 9.713 1.00 0.00 C ATOM 339 CD1 ILE A 22 12.162 33.030 7.258 1.00 0.00 C ATOM 0 H ILE A 22 10.883 34.633 10.259 1.00 0.00 H new ATOM 0 HA ILE A 22 10.417 31.931 10.850 1.00 0.00 H new ATOM 0 HB ILE A 22 12.871 33.386 9.769 1.00 0.00 H new ATOM 0 HG12 ILE A 22 10.676 31.858 8.296 1.00 0.00 H new ATOM 0 HG13 ILE A 22 10.558 33.581 8.594 1.00 0.00 H new ATOM 0 HG21 ILE A 22 13.462 31.175 8.845 1.00 0.00 H new ATOM 0 HG22 ILE A 22 13.395 31.120 10.623 1.00 0.00 H new ATOM 0 HG23 ILE A 22 12.055 30.452 9.660 1.00 0.00 H new ATOM 0 HD11 ILE A 22 11.547 33.142 6.365 1.00 0.00 H new ATOM 0 HD12 ILE A 22 12.730 33.945 7.425 1.00 0.00 H new ATOM 0 HD13 ILE A 22 12.850 32.195 7.122 1.00 0.00 H new ATOM 351 N SER A 23 12.825 33.315 12.638 1.00 0.00 N ATOM 352 CA SER A 23 13.586 33.113 13.860 1.00 0.00 C ATOM 353 C SER A 23 12.628 32.857 15.019 1.00 0.00 C ATOM 354 O SER A 23 12.879 32.009 15.869 1.00 0.00 O ATOM 355 CB SER A 23 14.447 34.338 14.159 1.00 0.00 C ATOM 356 OG SER A 23 15.224 34.655 13.014 1.00 0.00 O ATOM 0 H SER A 23 13.007 34.194 12.154 1.00 0.00 H new ATOM 0 HA SER A 23 14.241 32.251 13.732 1.00 0.00 H new ATOM 0 HB2 SER A 23 13.815 35.184 14.430 1.00 0.00 H new ATOM 0 HB3 SER A 23 15.097 34.141 15.011 1.00 0.00 H new ATOM 0 HG SER A 23 14.678 35.163 12.379 1.00 0.00 H new ATOM 362 N GLY A 24 11.512 33.581 15.034 1.00 0.00 N ATOM 363 CA GLY A 24 10.515 33.401 16.086 1.00 0.00 C ATOM 364 C GLY A 24 9.929 31.995 16.030 1.00 0.00 C ATOM 365 O GLY A 24 9.554 31.421 17.053 1.00 0.00 O ATOM 0 H GLY A 24 11.277 34.290 14.339 1.00 0.00 H new ATOM 0 HA2 GLY A 24 10.971 33.573 17.061 1.00 0.00 H new ATOM 0 HA3 GLY A 24 9.720 34.138 15.972 1.00 0.00 H new ATOM 369 N ILE A 25 9.854 31.445 14.824 1.00 0.00 N ATOM 370 CA ILE A 25 9.311 30.104 14.637 1.00 0.00 C ATOM 371 C ILE A 25 10.253 29.049 15.208 1.00 0.00 C ATOM 372 O ILE A 25 9.807 28.031 15.741 1.00 0.00 O ATOM 373 CB ILE A 25 9.108 29.833 13.146 1.00 0.00 C ATOM 374 CG1 ILE A 25 7.948 30.680 12.619 1.00 0.00 C ATOM 375 CG2 ILE A 25 8.799 28.351 12.936 1.00 0.00 C ATOM 376 CD1 ILE A 25 6.624 29.966 12.899 1.00 0.00 C ATOM 0 H ILE A 25 10.160 31.903 13.965 1.00 0.00 H new ATOM 0 HA ILE A 25 8.358 30.048 15.163 1.00 0.00 H new ATOM 0 HB ILE A 25 10.017 30.095 12.604 1.00 0.00 H new ATOM 0 HG12 ILE A 25 7.953 31.660 13.097 1.00 0.00 H new ATOM 0 HG13 ILE A 25 8.063 30.847 11.548 1.00 0.00 H new ATOM 0 HG21 ILE A 25 8.654 28.157 11.873 1.00 0.00 H new ATOM 0 HG22 ILE A 25 9.630 27.750 13.305 1.00 0.00 H new ATOM 0 HG23 ILE A 25 7.892 28.088 13.480 1.00 0.00 H new ATOM 0 HD11 ILE A 25 5.798 30.570 12.523 1.00 0.00 H new ATOM 0 HD12 ILE A 25 6.621 28.997 12.400 1.00 0.00 H new ATOM 0 HD13 ILE A 25 6.509 29.822 13.973 1.00 0.00 H new ATOM 388 N LEU A 26 11.552 29.290 15.091 1.00 0.00 N ATOM 389 CA LEU A 26 12.537 28.342 15.600 1.00 0.00 C ATOM 390 C LEU A 26 12.905 28.659 17.052 1.00 0.00 C ATOM 391 O LEU A 26 13.300 27.771 17.807 1.00 0.00 O ATOM 392 CB LEU A 26 13.779 28.342 14.704 1.00 0.00 C ATOM 393 CG LEU A 26 14.751 29.438 15.140 1.00 0.00 C ATOM 394 CD1 LEU A 26 15.511 28.994 16.392 1.00 0.00 C ATOM 395 CD2 LEU A 26 15.745 29.701 14.007 1.00 0.00 C ATOM 0 H LEU A 26 11.946 30.123 14.654 1.00 0.00 H new ATOM 0 HA LEU A 26 12.099 27.344 15.583 1.00 0.00 H new ATOM 0 HB2 LEU A 26 14.271 27.370 14.753 1.00 0.00 H new ATOM 0 HB3 LEU A 26 13.486 28.499 13.666 1.00 0.00 H new ATOM 0 HG LEU A 26 14.195 30.348 15.366 1.00 0.00 H new ATOM 0 HD11 LEU A 26 16.202 29.780 16.696 1.00 0.00 H new ATOM 0 HD12 LEU A 26 14.803 28.801 17.198 1.00 0.00 H new ATOM 0 HD13 LEU A 26 16.070 28.084 16.175 1.00 0.00 H new ATOM 0 HD21 LEU A 26 16.443 30.482 14.309 1.00 0.00 H new ATOM 0 HD22 LEU A 26 16.296 28.787 13.787 1.00 0.00 H new ATOM 0 HD23 LEU A 26 15.205 30.022 13.116 1.00 0.00 H new ATOM 407 N GLU A 27 12.738 29.919 17.447 1.00 0.00 N ATOM 408 CA GLU A 27 13.020 30.320 18.824 1.00 0.00 C ATOM 409 C GLU A 27 11.877 29.878 19.737 1.00 0.00 C ATOM 410 O GLU A 27 12.096 29.469 20.878 1.00 0.00 O ATOM 411 CB GLU A 27 13.204 31.836 18.912 1.00 0.00 C ATOM 412 CG GLU A 27 14.526 32.236 18.247 1.00 0.00 C ATOM 413 CD GLU A 27 15.702 31.653 19.020 1.00 0.00 C ATOM 414 OE1 GLU A 27 15.497 31.245 20.151 1.00 0.00 O ATOM 415 OE2 GLU A 27 16.792 31.623 18.471 1.00 0.00 O1- ATOM 0 H GLU A 27 12.413 30.673 16.841 1.00 0.00 H new ATOM 0 HA GLU A 27 13.943 29.839 19.147 1.00 0.00 H new ATOM 0 HB2 GLU A 27 12.372 32.342 18.422 1.00 0.00 H new ATOM 0 HB3 GLU A 27 13.200 32.152 19.955 1.00 0.00 H new ATOM 0 HG2 GLU A 27 14.546 31.879 17.217 1.00 0.00 H new ATOM 0 HG3 GLU A 27 14.609 33.322 18.210 1.00 0.00 H new ATOM 422 N ASN A 28 10.654 29.962 19.216 1.00 0.00 N ATOM 423 CA ASN A 28 9.469 29.568 19.973 1.00 0.00 C ATOM 424 C ASN A 28 9.139 28.099 19.737 1.00 0.00 C ATOM 425 O ASN A 28 9.633 27.480 18.794 1.00 0.00 O ATOM 426 CB ASN A 28 8.270 30.420 19.554 1.00 0.00 C ATOM 427 CG ASN A 28 8.484 31.871 19.965 1.00 0.00 C ATOM 428 OD1 ASN A 28 9.117 32.140 20.987 1.00 0.00 O ATOM 429 ND2 ASN A 28 7.994 32.826 19.226 1.00 0.00 N ATOM 0 H ASN A 28 10.459 30.299 18.273 1.00 0.00 H new ATOM 0 HA ASN A 28 9.680 29.721 21.031 1.00 0.00 H new ATOM 0 HB2 ASN A 28 8.130 30.357 18.475 1.00 0.00 H new ATOM 0 HB3 ASN A 28 7.361 30.034 20.016 1.00 0.00 H new ATOM 0 HD21 ASN A 28 8.134 33.800 19.493 1.00 0.00 H new ATOM 0 HD22 ASN A 28 7.470 32.599 18.381 1.00 0.00 H new ATOM 436 N GLU A 29 8.286 27.552 20.594 1.00 0.00 N ATOM 437 CA GLU A 29 7.875 26.160 20.468 1.00 0.00 C ATOM 438 C GLU A 29 7.259 25.910 19.095 1.00 0.00 C ATOM 439 O GLU A 29 7.246 24.783 18.605 1.00 0.00 O ATOM 440 CB GLU A 29 6.845 25.825 21.546 1.00 0.00 C ATOM 441 CG GLU A 29 6.521 24.332 21.492 1.00 0.00 C ATOM 442 CD GLU A 29 5.418 24.002 22.490 1.00 0.00 C ATOM 443 OE1 GLU A 29 4.992 24.906 23.191 1.00 0.00 O1- ATOM 444 OE2 GLU A 29 5.018 22.851 22.542 1.00 0.00 O ATOM 0 H GLU A 29 7.867 28.049 21.380 1.00 0.00 H new ATOM 0 HA GLU A 29 8.755 25.527 20.588 1.00 0.00 H new ATOM 0 HB2 GLU A 29 7.233 26.089 22.530 1.00 0.00 H new ATOM 0 HB3 GLU A 29 5.939 26.411 21.393 1.00 0.00 H new ATOM 0 HG2 GLU A 29 6.207 24.056 20.486 1.00 0.00 H new ATOM 0 HG3 GLU A 29 7.414 23.749 21.718 1.00 0.00 H new ATOM 451 N GLN A 30 6.736 26.973 18.488 1.00 0.00 N ATOM 452 CA GLN A 30 6.104 26.863 17.177 1.00 0.00 C ATOM 453 C GLN A 30 6.998 26.116 16.190 1.00 0.00 C ATOM 454 O GLN A 30 6.534 25.659 15.146 1.00 0.00 O ATOM 455 CB GLN A 30 5.786 28.256 16.631 1.00 0.00 C ATOM 456 CG GLN A 30 4.588 28.839 17.385 1.00 0.00 C ATOM 457 CD GLN A 30 5.063 29.550 18.646 1.00 0.00 C ATOM 458 OE1 GLN A 30 5.697 30.601 18.565 1.00 0.00 O ATOM 459 NE2 GLN A 30 4.795 29.035 19.815 1.00 0.00 N ATOM 0 H GLN A 30 6.737 27.914 18.881 1.00 0.00 H new ATOM 0 HA GLN A 30 5.180 26.297 17.297 1.00 0.00 H new ATOM 0 HB2 GLN A 30 6.652 28.908 16.743 1.00 0.00 H new ATOM 0 HB3 GLN A 30 5.565 28.199 15.565 1.00 0.00 H new ATOM 0 HG2 GLN A 30 4.049 29.537 16.745 1.00 0.00 H new ATOM 0 HG3 GLN A 30 3.890 28.044 17.647 1.00 0.00 H new ATOM 0 HE21 GLN A 30 4.269 28.163 19.880 1.00 0.00 H new ATOM 0 HE22 GLN A 30 5.111 29.504 20.664 1.00 0.00 H new ATOM 468 N LYS A 31 8.280 25.998 16.516 1.00 0.00 N ATOM 469 CA LYS A 31 9.213 25.301 15.636 1.00 0.00 C ATOM 470 C LYS A 31 8.706 23.887 15.363 1.00 0.00 C ATOM 471 O LYS A 31 8.813 23.375 14.249 1.00 0.00 O ATOM 472 CB LYS A 31 10.597 25.230 16.290 1.00 0.00 C ATOM 473 CG LYS A 31 10.639 24.076 17.296 1.00 0.00 C ATOM 474 CD LYS A 31 11.984 24.092 18.029 1.00 0.00 C ATOM 475 CE LYS A 31 12.215 22.737 18.704 1.00 0.00 C ATOM 476 NZ LYS A 31 13.664 22.575 19.019 1.00 0.00 N1+ ATOM 0 H LYS A 31 8.694 26.370 17.371 1.00 0.00 H new ATOM 0 HA LYS A 31 9.288 25.848 14.696 1.00 0.00 H new ATOM 0 HB2 LYS A 31 11.362 25.087 15.527 1.00 0.00 H new ATOM 0 HB3 LYS A 31 10.820 26.171 16.793 1.00 0.00 H new ATOM 0 HG2 LYS A 31 9.821 24.171 18.010 1.00 0.00 H new ATOM 0 HG3 LYS A 31 10.504 23.125 16.781 1.00 0.00 H new ATOM 0 HD2 LYS A 31 12.790 24.302 17.326 1.00 0.00 H new ATOM 0 HD3 LYS A 31 11.995 24.888 18.774 1.00 0.00 H new ATOM 0 HE2 LYS A 31 11.624 22.669 19.617 1.00 0.00 H new ATOM 0 HE3 LYS A 31 11.883 21.932 18.049 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 13.819 21.654 19.477 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 14.218 22.622 18.140 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 13.967 23.336 19.660 1.00 0.00 H new ATOM 490 N ASP A 32 8.142 23.272 16.396 1.00 0.00 N ATOM 491 CA ASP A 32 7.601 21.922 16.280 1.00 0.00 C ATOM 492 C ASP A 32 6.437 21.895 15.298 1.00 0.00 C ATOM 493 O ASP A 32 6.263 20.935 14.545 1.00 0.00 O ATOM 494 CB ASP A 32 7.098 21.451 17.646 1.00 0.00 C ATOM 495 CG ASP A 32 8.243 21.418 18.649 1.00 0.00 C ATOM 496 OD1 ASP A 32 9.322 20.995 18.272 1.00 0.00 O ATOM 497 OD2 ASP A 32 8.024 21.823 19.779 1.00 0.00 O1- ATOM 0 H ASP A 32 8.047 23.686 17.323 1.00 0.00 H new ATOM 0 HA ASP A 32 8.393 21.265 15.921 1.00 0.00 H new ATOM 0 HB2 ASP A 32 6.313 22.118 18.002 1.00 0.00 H new ATOM 0 HB3 ASP A 32 6.656 20.459 17.556 1.00 0.00 H new ATOM 502 N LEU A 33 5.636 22.954 15.330 1.00 0.00 N ATOM 503 CA LEU A 33 4.471 23.058 14.461 1.00 0.00 C ATOM 504 C LEU A 33 4.873 23.044 12.989 1.00 0.00 C ATOM 505 O LEU A 33 4.241 22.371 12.175 1.00 0.00 O ATOM 506 CB LEU A 33 3.700 24.345 14.772 1.00 0.00 C ATOM 507 CG LEU A 33 2.830 24.145 16.020 1.00 0.00 C ATOM 508 CD1 LEU A 33 3.716 23.987 17.260 1.00 0.00 C ATOM 509 CD2 LEU A 33 1.917 25.362 16.200 1.00 0.00 C ATOM 0 H LEU A 33 5.773 23.753 15.949 1.00 0.00 H new ATOM 0 HA LEU A 33 3.834 22.194 14.649 1.00 0.00 H new ATOM 0 HB2 LEU A 33 4.397 25.167 14.932 1.00 0.00 H new ATOM 0 HB3 LEU A 33 3.075 24.619 13.922 1.00 0.00 H new ATOM 0 HG LEU A 33 2.228 23.245 15.896 1.00 0.00 H new ATOM 0 HD11 LEU A 33 3.088 23.846 18.140 1.00 0.00 H new ATOM 0 HD12 LEU A 33 4.366 23.121 17.135 1.00 0.00 H new ATOM 0 HD13 LEU A 33 4.325 24.882 17.389 1.00 0.00 H new ATOM 0 HD21 LEU A 33 1.297 25.224 17.086 1.00 0.00 H new ATOM 0 HD22 LEU A 33 2.525 26.259 16.319 1.00 0.00 H new ATOM 0 HD23 LEU A 33 1.278 25.470 15.323 1.00 0.00 H new ATOM 521 N VAL A 34 5.921 23.786 12.646 1.00 0.00 N ATOM 522 CA VAL A 34 6.373 23.832 11.259 1.00 0.00 C ATOM 523 C VAL A 34 7.120 22.557 10.887 1.00 0.00 C ATOM 524 O VAL A 34 7.161 22.168 9.721 1.00 0.00 O ATOM 525 CB VAL A 34 7.268 25.048 11.023 1.00 0.00 C ATOM 526 CG1 VAL A 34 8.546 24.918 11.851 1.00 0.00 C ATOM 527 CG2 VAL A 34 7.631 25.123 9.538 1.00 0.00 C ATOM 0 H VAL A 34 6.465 24.354 13.295 1.00 0.00 H new ATOM 0 HA VAL A 34 5.491 23.915 10.624 1.00 0.00 H new ATOM 0 HB VAL A 34 6.738 25.952 11.321 1.00 0.00 H new ATOM 0 HG11 VAL A 34 9.181 25.787 11.679 1.00 0.00 H new ATOM 0 HG12 VAL A 34 8.290 24.859 12.909 1.00 0.00 H new ATOM 0 HG13 VAL A 34 9.080 24.015 11.556 1.00 0.00 H new ATOM 0 HG21 VAL A 34 8.270 25.989 9.363 1.00 0.00 H new ATOM 0 HG22 VAL A 34 8.161 24.216 9.247 1.00 0.00 H new ATOM 0 HG23 VAL A 34 6.721 25.218 8.945 1.00 0.00 H new ATOM 537 N ALA A 35 7.718 21.913 11.884 1.00 0.00 N ATOM 538 CA ALA A 35 8.461 20.685 11.639 1.00 0.00 C ATOM 539 C ALA A 35 7.544 19.611 11.063 1.00 0.00 C ATOM 540 O ALA A 35 7.891 18.949 10.083 1.00 0.00 O ATOM 541 CB ALA A 35 9.079 20.179 12.946 1.00 0.00 C ATOM 0 H ALA A 35 7.703 22.217 12.857 1.00 0.00 H new ATOM 0 HA ALA A 35 9.252 20.898 10.920 1.00 0.00 H new ATOM 0 HB1 ALA A 35 9.633 19.260 12.755 1.00 0.00 H new ATOM 0 HB2 ALA A 35 9.756 20.935 13.345 1.00 0.00 H new ATOM 0 HB3 ALA A 35 8.288 19.982 13.670 1.00 0.00 H new ATOM 689 N ASN A 45 11.729 26.291 7.997 1.00 0.00 N ATOM 690 CA ASN A 45 10.624 27.143 8.437 1.00 0.00 C ATOM 691 C ASN A 45 9.696 27.436 7.270 1.00 0.00 C ATOM 692 O ASN A 45 8.913 28.384 7.313 1.00 0.00 O ATOM 693 CB ASN A 45 11.144 28.469 8.990 1.00 0.00 C ATOM 694 CG ASN A 45 12.186 28.231 10.075 1.00 0.00 C ATOM 695 OD1 ASN A 45 13.360 28.521 9.870 1.00 0.00 O ATOM 696 ND2 ASN A 45 11.820 27.752 11.230 1.00 0.00 N ATOM 0 HA ASN A 45 10.086 26.612 9.222 1.00 0.00 H new ATOM 0 HB2 ASN A 45 11.580 29.058 8.184 1.00 0.00 H new ATOM 0 HB3 ASN A 45 10.315 29.049 9.396 1.00 0.00 H new ATOM 0 HD21 ASN A 45 12.511 27.617 11.968 1.00 0.00 H new ATOM 0 HD22 ASN A 45 10.843 27.512 11.396 1.00 0.00 H new ATOM 703 N GLN A 46 9.805 26.625 6.223 1.00 0.00 N ATOM 704 CA GLN A 46 8.981 26.804 5.035 1.00 0.00 C ATOM 705 C GLN A 46 9.307 28.113 4.321 1.00 0.00 C ATOM 706 O GLN A 46 8.408 28.780 3.819 1.00 0.00 O ATOM 707 CB GLN A 46 7.495 26.816 5.418 1.00 0.00 C ATOM 708 CG GLN A 46 7.087 25.470 6.018 1.00 0.00 C ATOM 709 CD GLN A 46 5.592 25.480 6.321 1.00 0.00 C ATOM 710 OE1 GLN A 46 5.174 25.917 7.478 1.00 0.00 O flip ATOM 711 NE2 GLN A 46 4.784 25.092 5.479 1.00 0.00 N flip ATOM 0 H GLN A 46 10.454 25.840 6.174 1.00 0.00 H new ATOM 0 HA GLN A 46 9.193 25.971 4.365 1.00 0.00 H new ATOM 0 HB2 GLN A 46 7.305 27.614 6.136 1.00 0.00 H new ATOM 0 HB3 GLN A 46 6.888 27.028 4.538 1.00 0.00 H new ATOM 0 HG2 GLN A 46 7.323 24.664 5.323 1.00 0.00 H new ATOM 0 HG3 GLN A 46 7.652 25.280 6.930 1.00 0.00 H new ATOM 0 HE21 GLN A 46 5.113 24.751 4.576 1.00 0.00 H new ATOM 0 HE22 GLN A 46 3.785 25.111 5.684 1.00 0.00 H new ATOM 720 N LEU A 47 10.578 28.498 4.266 1.00 0.00 N ATOM 721 CA LEU A 47 10.922 29.746 3.594 1.00 0.00 C ATOM 722 C LEU A 47 10.078 29.920 2.332 1.00 0.00 C ATOM 723 O LEU A 47 9.442 30.953 2.134 1.00 0.00 O ATOM 724 CB LEU A 47 12.401 29.750 3.193 1.00 0.00 C ATOM 725 CG LEU A 47 13.271 29.471 4.414 1.00 0.00 C ATOM 726 CD1 LEU A 47 14.737 29.729 4.068 1.00 0.00 C ATOM 727 CD2 LEU A 47 12.847 30.389 5.563 1.00 0.00 C ATOM 0 H LEU A 47 11.364 27.984 4.664 1.00 0.00 H new ATOM 0 HA LEU A 47 10.726 30.564 4.287 1.00 0.00 H new ATOM 0 HB2 LEU A 47 12.581 28.995 2.427 1.00 0.00 H new ATOM 0 HB3 LEU A 47 12.666 30.714 2.759 1.00 0.00 H new ATOM 0 HG LEU A 47 13.149 28.431 4.716 1.00 0.00 H new ATOM 0 HD11 LEU A 47 15.358 29.529 4.942 1.00 0.00 H new ATOM 0 HD12 LEU A 47 15.039 29.074 3.251 1.00 0.00 H new ATOM 0 HD13 LEU A 47 14.862 30.768 3.764 1.00 0.00 H new ATOM 0 HD21 LEU A 47 13.469 30.190 6.436 1.00 0.00 H new ATOM 0 HD22 LEU A 47 12.968 31.429 5.261 1.00 0.00 H new ATOM 0 HD23 LEU A 47 11.802 30.202 5.811 1.00 0.00 H new ATOM 739 N ASP A 48 10.102 28.906 1.478 1.00 0.00 N ATOM 740 CA ASP A 48 9.373 28.944 0.212 1.00 0.00 C ATOM 741 C ASP A 48 7.866 29.146 0.401 1.00 0.00 C ATOM 742 O ASP A 48 7.294 30.121 -0.100 1.00 0.00 O ATOM 743 CB ASP A 48 9.614 27.632 -0.536 1.00 0.00 C ATOM 744 CG ASP A 48 8.961 27.682 -1.911 1.00 0.00 C ATOM 745 OD1 ASP A 48 8.248 28.636 -2.175 1.00 0.00 O1- ATOM 746 OD2 ASP A 48 9.175 26.757 -2.680 1.00 0.00 O ATOM 0 H ASP A 48 10.620 28.042 1.638 1.00 0.00 H new ATOM 0 HA ASP A 48 9.744 29.797 -0.356 1.00 0.00 H new ATOM 0 HB2 ASP A 48 10.685 27.456 -0.640 1.00 0.00 H new ATOM 0 HB3 ASP A 48 9.208 26.798 0.037 1.00 0.00 H new ATOM 751 N LEU A 49 7.221 28.229 1.120 1.00 0.00 N ATOM 752 CA LEU A 49 5.781 28.348 1.340 1.00 0.00 C ATOM 753 C LEU A 49 5.485 29.530 2.256 1.00 0.00 C ATOM 754 O LEU A 49 4.505 30.248 2.057 1.00 0.00 O ATOM 755 CB LEU A 49 5.207 27.061 1.936 1.00 0.00 C ATOM 756 CG LEU A 49 5.583 25.872 1.052 1.00 0.00 C ATOM 757 CD1 LEU A 49 4.883 24.614 1.567 1.00 0.00 C ATOM 758 CD2 LEU A 49 5.147 26.145 -0.389 1.00 0.00 C ATOM 0 H LEU A 49 7.659 27.415 1.551 1.00 0.00 H new ATOM 0 HA LEU A 49 5.303 28.517 0.375 1.00 0.00 H new ATOM 0 HB2 LEU A 49 5.592 26.913 2.945 1.00 0.00 H new ATOM 0 HB3 LEU A 49 4.123 27.138 2.017 1.00 0.00 H new ATOM 0 HG LEU A 49 6.663 25.726 1.081 1.00 0.00 H new ATOM 0 HD11 LEU A 49 5.150 23.765 0.937 1.00 0.00 H new ATOM 0 HD12 LEU A 49 5.196 24.418 2.593 1.00 0.00 H new ATOM 0 HD13 LEU A 49 3.803 24.761 1.539 1.00 0.00 H new ATOM 0 HD21 LEU A 49 5.416 25.296 -1.018 1.00 0.00 H new ATOM 0 HD22 LEU A 49 4.067 26.292 -0.421 1.00 0.00 H new ATOM 0 HD23 LEU A 49 5.646 27.041 -0.757 1.00 0.00 H new ATOM 770 N LEU A 50 6.329 29.719 3.268 1.00 0.00 N ATOM 771 CA LEU A 50 6.132 30.816 4.210 1.00 0.00 C ATOM 772 C LEU A 50 6.141 32.138 3.456 1.00 0.00 C ATOM 773 O LEU A 50 5.312 33.008 3.716 1.00 0.00 O ATOM 774 CB LEU A 50 7.241 30.831 5.272 1.00 0.00 C ATOM 775 CG LEU A 50 6.751 31.554 6.537 1.00 0.00 C ATOM 776 CD1 LEU A 50 7.843 31.515 7.609 1.00 0.00 C ATOM 777 CD2 LEU A 50 6.421 33.013 6.215 1.00 0.00 C ATOM 0 H LEU A 50 7.144 29.135 3.455 1.00 0.00 H new ATOM 0 HA LEU A 50 5.173 30.675 4.709 1.00 0.00 H new ATOM 0 HB2 LEU A 50 7.534 29.810 5.518 1.00 0.00 H new ATOM 0 HB3 LEU A 50 8.126 31.331 4.878 1.00 0.00 H new ATOM 0 HG LEU A 50 5.855 31.052 6.902 1.00 0.00 H new ATOM 0 HD11 LEU A 50 7.492 32.028 8.504 1.00 0.00 H new ATOM 0 HD12 LEU A 50 8.077 30.479 7.853 1.00 0.00 H new ATOM 0 HD13 LEU A 50 8.739 32.010 7.234 1.00 0.00 H new ATOM 0 HD21 LEU A 50 6.075 33.516 7.118 1.00 0.00 H new ATOM 0 HD22 LEU A 50 7.314 33.514 5.840 1.00 0.00 H new ATOM 0 HD23 LEU A 50 5.639 33.050 5.457 1.00 0.00 H new ATOM 789 N HIS A 51 7.080 32.290 2.521 1.00 0.00 N ATOM 790 CA HIS A 51 7.167 33.515 1.745 1.00 0.00 C ATOM 791 C HIS A 51 5.852 33.765 1.026 1.00 0.00 C ATOM 792 O HIS A 51 5.317 34.872 1.066 1.00 0.00 O ATOM 793 CB HIS A 51 8.301 33.403 0.724 1.00 0.00 C ATOM 794 CG HIS A 51 9.623 33.315 1.440 1.00 0.00 C ATOM 795 ND1 HIS A 51 9.851 33.954 2.647 1.00 0.00 N ATOM 796 CD2 HIS A 51 10.806 32.691 1.121 1.00 0.00 C ATOM 797 CE1 HIS A 51 11.124 33.708 3.005 1.00 0.00 C ATOM 798 NE2 HIS A 51 11.751 32.942 2.109 1.00 0.00 N ATOM 0 H HIS A 51 7.781 31.586 2.289 1.00 0.00 H new ATOM 0 HA HIS A 51 7.371 34.348 2.417 1.00 0.00 H new ATOM 0 HB2 HIS A 51 8.155 32.521 0.100 1.00 0.00 H new ATOM 0 HB3 HIS A 51 8.293 34.268 0.061 1.00 0.00 H new ATOM 0 HD2 HIS A 51 10.975 32.096 0.236 1.00 0.00 H new ATOM 0 HE1 HIS A 51 11.583 34.084 3.907 1.00 0.00 H new ATOM 0 HE2 HIS A 51 12.716 32.612 2.142 1.00 0.00 H new ATOM 807 N LYS A 52 5.327 32.730 0.375 1.00 0.00 N ATOM 808 CA LYS A 52 4.062 32.877 -0.331 1.00 0.00 C ATOM 809 C LYS A 52 2.977 33.284 0.660 1.00 0.00 C ATOM 810 O LYS A 52 2.207 34.212 0.409 1.00 0.00 O ATOM 811 CB LYS A 52 3.666 31.560 -1.005 1.00 0.00 C ATOM 812 CG LYS A 52 4.670 31.220 -2.109 1.00 0.00 C ATOM 813 CD LYS A 52 4.384 29.815 -2.651 1.00 0.00 C ATOM 814 CE LYS A 52 3.103 29.829 -3.488 1.00 0.00 C ATOM 815 NZ LYS A 52 3.054 28.600 -4.332 1.00 0.00 N1+ ATOM 0 H LYS A 52 5.747 31.802 0.323 1.00 0.00 H new ATOM 0 HA LYS A 52 4.174 33.643 -1.098 1.00 0.00 H new ATOM 0 HB2 LYS A 52 3.637 30.758 -0.268 1.00 0.00 H new ATOM 0 HB3 LYS A 52 2.664 31.643 -1.425 1.00 0.00 H new ATOM 0 HG2 LYS A 52 4.602 31.952 -2.914 1.00 0.00 H new ATOM 0 HG3 LYS A 52 5.686 31.270 -1.718 1.00 0.00 H new ATOM 0 HD2 LYS A 52 5.222 29.473 -3.259 1.00 0.00 H new ATOM 0 HD3 LYS A 52 4.281 29.111 -1.825 1.00 0.00 H new ATOM 0 HE2 LYS A 52 2.230 29.872 -2.837 1.00 0.00 H new ATOM 0 HE3 LYS A 52 3.076 30.718 -4.118 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 2.185 28.605 -4.903 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 3.881 28.578 -4.962 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 3.062 27.759 -3.721 1.00 0.00 H new ATOM 829 N TRP A 53 2.930 32.576 1.787 1.00 0.00 N ATOM 830 CA TRP A 53 1.946 32.851 2.829 1.00 0.00 C ATOM 831 C TRP A 53 2.068 34.290 3.319 1.00 0.00 C ATOM 832 O TRP A 53 1.100 35.049 3.319 1.00 0.00 O ATOM 833 CB TRP A 53 2.199 31.895 4.002 1.00 0.00 C ATOM 834 CG TRP A 53 0.987 31.781 4.868 1.00 0.00 C ATOM 835 CD1 TRP A 53 -0.007 30.885 4.688 1.00 0.00 C ATOM 836 CD2 TRP A 53 0.633 32.551 6.057 1.00 0.00 C ATOM 837 NE1 TRP A 53 -0.949 31.054 5.686 1.00 0.00 N ATOM 838 CE2 TRP A 53 -0.600 32.067 6.554 1.00 0.00 C ATOM 839 CE3 TRP A 53 1.255 33.610 6.744 1.00 0.00 C ATOM 840 CZ2 TRP A 53 -1.194 32.613 7.692 1.00 0.00 C ATOM 841 CZ3 TRP A 53 0.656 34.161 7.891 1.00 0.00 C ATOM 842 CH2 TRP A 53 -0.566 33.661 8.364 1.00 0.00 C ATOM 0 H TRP A 53 3.564 31.806 2.001 1.00 0.00 H new ATOM 0 HA TRP A 53 0.944 32.707 2.424 1.00 0.00 H new ATOM 0 HB2 TRP A 53 2.473 30.911 3.622 1.00 0.00 H new ATOM 0 HB3 TRP A 53 3.041 32.254 4.594 1.00 0.00 H new ATOM 0 HD1 TRP A 53 -0.058 30.155 3.894 1.00 0.00 H new ATOM 0 HE1 TRP A 53 -1.799 30.497 5.770 1.00 0.00 H new ATOM 0 HE3 TRP A 53 2.197 34.001 6.389 1.00 0.00 H new ATOM 0 HZ2 TRP A 53 -2.136 32.226 8.051 1.00 0.00 H new ATOM 0 HZ3 TRP A 53 1.140 34.974 8.411 1.00 0.00 H new ATOM 0 HH2 TRP A 53 -1.020 34.087 9.247 1.00 0.00 H new ATOM 853 N LEU A 54 3.266 34.642 3.766 1.00 0.00 N ATOM 854 CA LEU A 54 3.511 35.978 4.295 1.00 0.00 C ATOM 855 C LEU A 54 3.129 37.056 3.275 1.00 0.00 C ATOM 856 O LEU A 54 2.430 38.012 3.612 1.00 0.00 O ATOM 857 CB LEU A 54 4.987 36.125 4.678 1.00 0.00 C ATOM 858 CG LEU A 54 5.173 37.374 5.541 1.00 0.00 C ATOM 859 CD1 LEU A 54 4.723 37.079 6.973 1.00 0.00 C ATOM 860 CD2 LEU A 54 6.647 37.775 5.550 1.00 0.00 C ATOM 0 H LEU A 54 4.079 34.026 3.773 1.00 0.00 H new ATOM 0 HA LEU A 54 2.890 36.111 5.181 1.00 0.00 H new ATOM 0 HB2 LEU A 54 5.321 35.242 5.222 1.00 0.00 H new ATOM 0 HB3 LEU A 54 5.600 36.197 3.780 1.00 0.00 H new ATOM 0 HG LEU A 54 4.575 38.187 5.130 1.00 0.00 H new ATOM 0 HD11 LEU A 54 4.856 37.970 7.587 1.00 0.00 H new ATOM 0 HD12 LEU A 54 3.671 36.793 6.972 1.00 0.00 H new ATOM 0 HD13 LEU A 54 5.321 36.264 7.382 1.00 0.00 H new ATOM 0 HD21 LEU A 54 6.778 38.665 6.165 1.00 0.00 H new ATOM 0 HD22 LEU A 54 7.243 36.960 5.960 1.00 0.00 H new ATOM 0 HD23 LEU A 54 6.973 37.987 4.532 1.00 0.00 H new ATOM 872 N ASP A 55 3.601 36.913 2.039 1.00 0.00 N ATOM 873 CA ASP A 55 3.308 37.899 0.997 1.00 0.00 C ATOM 874 C ASP A 55 1.807 38.063 0.759 1.00 0.00 C ATOM 875 O ASP A 55 1.313 39.183 0.632 1.00 0.00 O ATOM 876 CB ASP A 55 3.973 37.474 -0.314 1.00 0.00 C ATOM 877 CG ASP A 55 5.490 37.548 -0.182 1.00 0.00 C ATOM 878 OD1 ASP A 55 5.955 38.064 0.822 1.00 0.00 O1- ATOM 879 OD2 ASP A 55 6.167 37.085 -1.086 1.00 0.00 O ATOM 0 H ASP A 55 4.183 36.132 1.734 1.00 0.00 H new ATOM 0 HA ASP A 55 3.702 38.856 1.338 1.00 0.00 H new ATOM 0 HB2 ASP A 55 3.672 36.458 -0.571 1.00 0.00 H new ATOM 0 HB3 ASP A 55 3.639 38.120 -1.126 1.00 0.00 H new ATOM 884 N ARG A 56 1.087 36.948 0.672 1.00 0.00 N ATOM 885 CA ARG A 56 -0.352 36.994 0.415 1.00 0.00 C ATOM 886 C ARG A 56 -1.112 37.655 1.563 1.00 0.00 C ATOM 887 O ARG A 56 -2.136 38.300 1.346 1.00 0.00 O ATOM 888 CB ARG A 56 -0.888 35.574 0.203 1.00 0.00 C ATOM 889 CG ARG A 56 -2.300 35.645 -0.388 1.00 0.00 C ATOM 890 CD ARG A 56 -2.904 34.238 -0.457 1.00 0.00 C ATOM 891 NE ARG A 56 -2.421 33.523 -1.635 1.00 0.00 N ATOM 892 CZ ARG A 56 -3.214 32.685 -2.302 1.00 0.00 C ATOM 893 NH1 ARG A 56 -4.448 32.501 -1.912 1.00 0.00 N ATOM 894 NH2 ARG A 56 -2.760 32.049 -3.345 1.00 0.00 N1+ ATOM 0 H ARG A 56 1.471 36.008 0.774 1.00 0.00 H new ATOM 0 HA ARG A 56 -0.507 37.592 -0.483 1.00 0.00 H new ATOM 0 HB2 ARG A 56 -0.229 35.021 -0.467 1.00 0.00 H new ATOM 0 HB3 ARG A 56 -0.905 35.035 1.150 1.00 0.00 H new ATOM 0 HG2 ARG A 56 -2.929 36.291 0.225 1.00 0.00 H new ATOM 0 HG3 ARG A 56 -2.266 36.085 -1.384 1.00 0.00 H new ATOM 0 HD2 ARG A 56 -2.644 33.681 0.443 1.00 0.00 H new ATOM 0 HD3 ARG A 56 -3.991 34.305 -0.488 1.00 0.00 H new ATOM 0 HE ARG A 56 -1.462 33.667 -1.952 1.00 0.00 H new ATOM 0 HH11 ARG A 56 -4.805 32.999 -1.096 1.00 0.00 H new ATOM 0 HH12 ARG A 56 -5.054 31.859 -2.423 1.00 0.00 H new ATOM 0 HH21 ARG A 56 -1.798 32.193 -3.651 1.00 0.00 H new ATOM 0 HH22 ARG A 56 -3.367 31.408 -3.855 1.00 0.00 H new ATOM 908 N HIS A 57 -0.613 37.483 2.781 1.00 0.00 N ATOM 909 CA HIS A 57 -1.269 38.060 3.951 1.00 0.00 C ATOM 910 C HIS A 57 -0.447 39.207 4.530 1.00 0.00 C ATOM 911 O HIS A 57 -0.663 39.615 5.670 1.00 0.00 O ATOM 912 CB HIS A 57 -1.464 36.986 5.024 1.00 0.00 C ATOM 913 CG HIS A 57 -2.229 35.831 4.444 1.00 0.00 C ATOM 914 ND1 HIS A 57 -3.451 35.995 3.817 1.00 0.00 N ATOM 915 CD2 HIS A 57 -1.962 34.485 4.401 1.00 0.00 C ATOM 916 CE1 HIS A 57 -3.876 34.779 3.429 1.00 0.00 C ATOM 917 NE2 HIS A 57 -3.004 33.823 3.761 1.00 0.00 N ATOM 0 H HIS A 57 0.235 36.954 2.985 1.00 0.00 H new ATOM 0 HA HIS A 57 -2.238 38.448 3.637 1.00 0.00 H new ATOM 0 HB2 HIS A 57 -0.496 36.646 5.393 1.00 0.00 H new ATOM 0 HB3 HIS A 57 -2.002 37.401 5.876 1.00 0.00 H new ATOM 0 HD2 HIS A 57 -1.078 34.013 4.803 1.00 0.00 H new ATOM 0 HE1 HIS A 57 -4.807 34.598 2.913 1.00 0.00 H new ATOM 0 HE2 HIS A 57 -3.085 32.822 3.583 1.00 0.00 H new ATOM 926 N ARG A 58 0.491 39.729 3.743 1.00 0.00 N ATOM 927 CA ARG A 58 1.330 40.831 4.197 1.00 0.00 C ATOM 928 C ARG A 58 0.473 41.967 4.740 1.00 0.00 C ATOM 929 O ARG A 58 0.871 42.673 5.664 1.00 0.00 O ATOM 930 CB ARG A 58 2.189 41.344 3.044 1.00 0.00 C ATOM 931 CG ARG A 58 1.293 42.011 2.008 1.00 0.00 C ATOM 932 CD ARG A 58 2.099 42.271 0.736 1.00 0.00 C ATOM 933 NE ARG A 58 3.328 43.006 1.043 1.00 0.00 N ATOM 934 CZ ARG A 58 3.295 44.257 1.487 1.00 0.00 C ATOM 935 NH1 ARG A 58 2.151 44.839 1.718 1.00 0.00 N ATOM 936 NH2 ARG A 58 4.409 44.903 1.702 1.00 0.00 N1+ ATOM 0 H ARG A 58 0.687 39.408 2.795 1.00 0.00 H new ATOM 0 HA ARG A 58 1.976 40.465 4.995 1.00 0.00 H new ATOM 0 HB2 ARG A 58 2.928 42.054 3.414 1.00 0.00 H new ATOM 0 HB3 ARG A 58 2.739 40.520 2.590 1.00 0.00 H new ATOM 0 HG2 ARG A 58 0.437 41.373 1.786 1.00 0.00 H new ATOM 0 HG3 ARG A 58 0.899 42.948 2.401 1.00 0.00 H new ATOM 0 HD2 ARG A 58 2.346 41.324 0.256 1.00 0.00 H new ATOM 0 HD3 ARG A 58 1.497 42.840 0.028 1.00 0.00 H new ATOM 0 HE ARG A 58 4.229 42.547 0.913 1.00 0.00 H new ATOM 0 HH11 ARG A 58 1.280 44.333 1.558 1.00 0.00 H new ATOM 0 HH12 ARG A 58 2.127 45.800 2.059 1.00 0.00 H new ATOM 0 HH21 ARG A 58 5.305 44.447 1.529 1.00 0.00 H new ATOM 0 HH22 ARG A 58 4.384 45.864 2.043 1.00 0.00 H new ATOM 950 N ASP A 59 -0.702 42.138 4.148 1.00 0.00 N ATOM 951 CA ASP A 59 -1.613 43.198 4.565 1.00 0.00 C ATOM 952 C ASP A 59 -1.896 43.104 6.057 1.00 0.00 C ATOM 953 O ASP A 59 -2.084 44.119 6.728 1.00 0.00 O ATOM 954 CB ASP A 59 -2.935 43.080 3.809 1.00 0.00 C ATOM 955 CG ASP A 59 -2.709 43.303 2.322 1.00 0.00 C ATOM 956 OD1 ASP A 59 -1.617 43.714 1.968 1.00 0.00 O1- ATOM 957 OD2 ASP A 59 -3.627 43.053 1.558 1.00 0.00 O ATOM 0 H ASP A 59 -1.046 41.560 3.381 1.00 0.00 H new ATOM 0 HA ASP A 59 -1.141 44.155 4.344 1.00 0.00 H new ATOM 0 HB2 ASP A 59 -3.371 42.095 3.975 1.00 0.00 H new ATOM 0 HB3 ASP A 59 -3.647 43.812 4.190 1.00 0.00 H new ATOM 962 N MET A 60 -1.941 41.879 6.566 1.00 0.00 N ATOM 963 CA MET A 60 -2.222 41.651 7.977 1.00 0.00 C ATOM 964 C MET A 60 -1.211 42.374 8.868 1.00 0.00 C ATOM 965 O MET A 60 -1.537 42.772 9.982 1.00 0.00 O ATOM 966 CB MET A 60 -2.178 40.153 8.277 1.00 0.00 C ATOM 967 CG MET A 60 -0.723 39.720 8.442 1.00 0.00 C ATOM 968 SD MET A 60 -0.580 37.946 8.127 1.00 0.00 S ATOM 969 CE MET A 60 1.161 37.950 7.635 1.00 0.00 C ATOM 0 H MET A 60 -1.787 41.029 6.023 1.00 0.00 H new ATOM 0 HA MET A 60 -3.215 42.046 8.191 1.00 0.00 H new ATOM 0 HB2 MET A 60 -2.741 39.934 9.185 1.00 0.00 H new ATOM 0 HB3 MET A 60 -2.648 39.593 7.468 1.00 0.00 H new ATOM 0 HG2 MET A 60 -0.087 40.275 7.752 1.00 0.00 H new ATOM 0 HG3 MET A 60 -0.376 39.950 9.450 1.00 0.00 H new ATOM 0 HE1 MET A 60 1.667 37.094 8.082 1.00 0.00 H new ATOM 0 HE2 MET A 60 1.232 37.888 6.549 1.00 0.00 H new ATOM 0 HE3 MET A 60 1.634 38.871 7.977 1.00 0.00 H new ATOM 979 N CYS A 61 0.012 42.537 8.376 1.00 0.00 N ATOM 980 CA CYS A 61 1.056 43.204 9.154 1.00 0.00 C ATOM 981 C CYS A 61 0.672 44.652 9.454 1.00 0.00 C ATOM 982 O CYS A 61 1.095 45.217 10.463 1.00 0.00 O ATOM 983 CB CYS A 61 2.388 43.167 8.400 1.00 0.00 C ATOM 984 SG CYS A 61 2.316 44.285 6.981 1.00 0.00 S ATOM 0 H CYS A 61 0.306 42.221 7.452 1.00 0.00 H new ATOM 0 HA CYS A 61 1.164 42.671 10.098 1.00 0.00 H new ATOM 0 HB2 CYS A 61 3.201 43.459 9.064 1.00 0.00 H new ATOM 0 HB3 CYS A 61 2.599 42.152 8.065 1.00 0.00 H new ATOM 0 HG CYS A 61 1.655 43.718 6.015 1.00 0.00 H new ATOM 990 N GLU A 62 -0.125 45.248 8.575 1.00 0.00 N ATOM 991 CA GLU A 62 -0.555 46.634 8.757 1.00 0.00 C ATOM 992 C GLU A 62 -1.619 46.753 9.853 1.00 0.00 C ATOM 993 O GLU A 62 -1.941 47.858 10.289 1.00 0.00 O ATOM 994 CB GLU A 62 -1.117 47.191 7.447 1.00 0.00 C ATOM 995 CG GLU A 62 0.001 47.288 6.407 1.00 0.00 C ATOM 996 CD GLU A 62 1.105 48.210 6.912 1.00 0.00 C ATOM 997 OE1 GLU A 62 0.836 48.987 7.813 1.00 0.00 O ATOM 998 OE2 GLU A 62 2.206 48.120 6.395 1.00 0.00 O1- ATOM 0 H GLU A 62 -0.486 44.799 7.733 1.00 0.00 H new ATOM 0 HA GLU A 62 0.319 47.210 9.059 1.00 0.00 H new ATOM 0 HB2 GLU A 62 -1.915 46.546 7.079 1.00 0.00 H new ATOM 0 HB3 GLU A 62 -1.555 48.174 7.617 1.00 0.00 H new ATOM 0 HG2 GLU A 62 0.408 46.297 6.205 1.00 0.00 H new ATOM 0 HG3 GLU A 62 -0.398 47.667 5.466 1.00 0.00 H new ATOM 1005 N LYS A 63 -2.179 45.624 10.281 1.00 0.00 N ATOM 1006 CA LYS A 63 -3.221 45.639 11.310 1.00 0.00 C ATOM 1007 C LYS A 63 -2.613 45.681 12.713 1.00 0.00 C ATOM 1008 O LYS A 63 -3.270 45.328 13.692 1.00 0.00 O ATOM 1009 CB LYS A 63 -4.089 44.384 11.181 1.00 0.00 C ATOM 1010 CG LYS A 63 -4.582 44.249 9.736 1.00 0.00 C ATOM 1011 CD LYS A 63 -5.679 43.182 9.649 1.00 0.00 C ATOM 1012 CE LYS A 63 -5.102 41.799 9.966 1.00 0.00 C ATOM 1013 NZ LYS A 63 -5.804 41.227 11.149 1.00 0.00 N1+ ATOM 0 H LYS A 63 -1.934 44.696 9.937 1.00 0.00 H new ATOM 0 HA LYS A 63 -3.826 46.534 11.165 1.00 0.00 H new ATOM 0 HB2 LYS A 63 -3.515 43.502 11.465 1.00 0.00 H new ATOM 0 HB3 LYS A 63 -4.938 44.445 11.862 1.00 0.00 H new ATOM 0 HG2 LYS A 63 -4.967 45.206 9.384 1.00 0.00 H new ATOM 0 HG3 LYS A 63 -3.751 43.981 9.084 1.00 0.00 H new ATOM 0 HD2 LYS A 63 -6.481 43.418 10.348 1.00 0.00 H new ATOM 0 HD3 LYS A 63 -6.116 43.181 8.651 1.00 0.00 H new ATOM 0 HE2 LYS A 63 -5.218 41.139 9.106 1.00 0.00 H new ATOM 0 HE3 LYS A 63 -4.033 41.876 10.166 1.00 0.00 H new ATOM 0 HZ1 LYS A 63 -5.166 41.237 11.970 1.00 0.00 H new ATOM 0 HZ2 LYS A 63 -6.649 41.796 11.360 1.00 0.00 H new ATOM 0 HZ3 LYS A 63 -6.089 40.248 10.944 1.00 0.00 H new ATOM 1027 N TRP A 64 -1.372 46.147 12.815 1.00 0.00 N ATOM 1028 CA TRP A 64 -0.721 46.259 14.120 1.00 0.00 C ATOM 1029 C TRP A 64 0.633 46.954 14.000 1.00 0.00 C ATOM 1030 O TRP A 64 0.941 47.873 14.758 1.00 0.00 O ATOM 1031 CB TRP A 64 -0.543 44.878 14.756 1.00 0.00 C ATOM 1032 CG TRP A 64 -0.778 43.813 13.736 1.00 0.00 C ATOM 1033 CD1 TRP A 64 0.003 43.588 12.659 1.00 0.00 C ATOM 1034 CD2 TRP A 64 -1.845 42.823 13.681 1.00 0.00 C ATOM 1035 NE1 TRP A 64 -0.510 42.519 11.950 1.00 0.00 N ATOM 1036 CE2 TRP A 64 -1.654 42.018 12.534 1.00 0.00 C ATOM 1037 CE3 TRP A 64 -2.951 42.548 14.503 1.00 0.00 C ATOM 1038 CZ2 TRP A 64 -2.525 40.978 12.214 1.00 0.00 C ATOM 1039 CZ3 TRP A 64 -3.834 41.503 14.183 1.00 0.00 C ATOM 1040 CH2 TRP A 64 -3.621 40.721 13.039 1.00 0.00 C ATOM 0 H TRP A 64 -0.803 46.449 12.025 1.00 0.00 H new ATOM 0 HA TRP A 64 -1.364 46.863 14.760 1.00 0.00 H new ATOM 0 HB2 TRP A 64 0.462 44.784 15.167 1.00 0.00 H new ATOM 0 HB3 TRP A 64 -1.239 44.758 15.586 1.00 0.00 H new ATOM 0 HD1 TRP A 64 0.885 44.152 12.394 1.00 0.00 H new ATOM 0 HE1 TRP A 64 -0.093 42.146 11.097 1.00 0.00 H new ATOM 0 HE3 TRP A 64 -3.124 43.144 15.387 1.00 0.00 H new ATOM 0 HZ2 TRP A 64 -2.353 40.376 11.334 1.00 0.00 H new ATOM 0 HZ3 TRP A 64 -4.681 41.301 14.822 1.00 0.00 H new ATOM 0 HH2 TRP A 64 -4.304 39.921 12.796 1.00 0.00 H new ATOM 1051 N LYS A 65 1.435 46.503 13.042 1.00 0.00 N ATOM 1052 CA LYS A 65 2.758 47.073 12.819 1.00 0.00 C ATOM 1053 C LYS A 65 3.753 46.608 13.885 1.00 0.00 C ATOM 1054 O LYS A 65 4.965 46.698 13.683 1.00 0.00 O ATOM 1055 CB LYS A 65 2.692 48.603 12.818 1.00 0.00 C ATOM 1056 CG LYS A 65 3.941 49.158 12.128 1.00 0.00 C ATOM 1057 CD LYS A 65 4.176 50.610 12.554 1.00 0.00 C ATOM 1058 CE LYS A 65 3.278 51.541 11.738 1.00 0.00 C ATOM 1059 NZ LYS A 65 1.865 51.386 12.181 1.00 0.00 N1+ ATOM 0 H LYS A 65 1.191 45.743 12.407 1.00 0.00 H new ATOM 0 HA LYS A 65 3.103 46.724 11.846 1.00 0.00 H new ATOM 0 HB2 LYS A 65 1.795 48.940 12.299 1.00 0.00 H new ATOM 0 HB3 LYS A 65 2.629 48.977 13.840 1.00 0.00 H new ATOM 0 HG2 LYS A 65 4.809 48.550 12.385 1.00 0.00 H new ATOM 0 HG3 LYS A 65 3.823 49.103 11.046 1.00 0.00 H new ATOM 0 HD2 LYS A 65 3.965 50.725 13.617 1.00 0.00 H new ATOM 0 HD3 LYS A 65 5.222 50.877 12.406 1.00 0.00 H new ATOM 0 HE2 LYS A 65 3.598 52.575 11.865 1.00 0.00 H new ATOM 0 HE3 LYS A 65 3.365 51.308 10.677 1.00 0.00 H new ATOM 0 HZ1 LYS A 65 1.400 52.316 12.191 1.00 0.00 H new ATOM 0 HZ2 LYS A 65 1.363 50.755 11.525 1.00 0.00 H new ATOM 0 HZ3 LYS A 65 1.844 50.979 13.138 1.00 0.00 H new ATOM 1073 N SER A 66 3.252 46.107 15.018 1.00 0.00 N ATOM 1074 CA SER A 66 4.147 45.640 16.078 1.00 0.00 C ATOM 1075 C SER A 66 4.509 44.171 15.866 1.00 0.00 C ATOM 1076 O SER A 66 3.683 43.368 15.428 1.00 0.00 O ATOM 1077 CB SER A 66 3.504 45.839 17.453 1.00 0.00 C ATOM 1078 OG SER A 66 2.518 44.840 17.665 1.00 0.00 O ATOM 0 H SER A 66 2.257 46.016 15.222 1.00 0.00 H new ATOM 0 HA SER A 66 5.062 46.230 16.037 1.00 0.00 H new ATOM 0 HB2 SER A 66 4.264 45.786 18.233 1.00 0.00 H new ATOM 0 HB3 SER A 66 3.053 46.829 17.515 1.00 0.00 H new ATOM 0 HG SER A 66 1.639 45.263 17.762 1.00 0.00 H new ATOM 1084 N LYS A 67 5.769 43.844 16.158 1.00 0.00 N ATOM 1085 CA LYS A 67 6.285 42.486 15.977 1.00 0.00 C ATOM 1086 C LYS A 67 5.575 41.440 16.836 1.00 0.00 C ATOM 1087 O LYS A 67 5.135 40.412 16.325 1.00 0.00 O ATOM 1088 CB LYS A 67 7.775 42.465 16.320 1.00 0.00 C ATOM 1089 CG LYS A 67 8.320 41.047 16.162 1.00 0.00 C ATOM 1090 CD LYS A 67 9.797 41.027 16.558 1.00 0.00 C ATOM 1091 CE LYS A 67 10.388 39.646 16.277 1.00 0.00 C ATOM 1092 NZ LYS A 67 9.946 38.693 17.334 1.00 0.00 N1+ ATOM 0 H LYS A 67 6.454 44.505 16.523 1.00 0.00 H new ATOM 0 HA LYS A 67 6.105 42.223 14.935 1.00 0.00 H new ATOM 0 HB2 LYS A 67 8.318 43.148 15.667 1.00 0.00 H new ATOM 0 HB3 LYS A 67 7.928 42.812 17.342 1.00 0.00 H new ATOM 0 HG2 LYS A 67 7.755 40.356 16.787 1.00 0.00 H new ATOM 0 HG3 LYS A 67 8.203 40.713 15.131 1.00 0.00 H new ATOM 0 HD2 LYS A 67 10.343 41.787 16.000 1.00 0.00 H new ATOM 0 HD3 LYS A 67 9.903 41.270 17.615 1.00 0.00 H new ATOM 0 HE2 LYS A 67 10.067 39.294 15.297 1.00 0.00 H new ATOM 0 HE3 LYS A 67 11.476 39.702 16.255 1.00 0.00 H new ATOM 0 HZ1 LYS A 67 9.918 37.730 16.943 1.00 0.00 H new ATOM 0 HZ2 LYS A 67 10.613 38.724 18.131 1.00 0.00 H new ATOM 0 HZ3 LYS A 67 8.997 38.959 17.666 1.00 0.00 H new ATOM 1106 N GLU A 68 5.509 41.678 18.142 1.00 0.00 N ATOM 1107 CA GLU A 68 4.900 40.707 19.051 1.00 0.00 C ATOM 1108 C GLU A 68 3.436 40.456 18.724 1.00 0.00 C ATOM 1109 O GLU A 68 2.960 39.325 18.823 1.00 0.00 O ATOM 1110 CB GLU A 68 5.001 41.206 20.491 1.00 0.00 C ATOM 1111 CG GLU A 68 6.469 41.334 20.890 1.00 0.00 C ATOM 1112 CD GLU A 68 6.566 41.743 22.355 1.00 0.00 C ATOM 1113 OE1 GLU A 68 5.574 42.220 22.883 1.00 0.00 O1- ATOM 1114 OE2 GLU A 68 7.629 41.573 22.927 1.00 0.00 O ATOM 0 H GLU A 68 5.864 42.522 18.592 1.00 0.00 H new ATOM 0 HA GLU A 68 5.445 39.771 18.930 1.00 0.00 H new ATOM 0 HB2 GLU A 68 4.503 42.171 20.587 1.00 0.00 H new ATOM 0 HB3 GLU A 68 4.491 40.515 21.162 1.00 0.00 H new ATOM 0 HG2 GLU A 68 6.983 40.386 20.732 1.00 0.00 H new ATOM 0 HG3 GLU A 68 6.964 42.074 20.262 1.00 0.00 H new ATOM 1121 N ASP A 69 2.721 41.502 18.347 1.00 0.00 N ATOM 1122 CA ASP A 69 1.307 41.345 18.032 1.00 0.00 C ATOM 1123 C ASP A 69 1.119 40.418 16.847 1.00 0.00 C ATOM 1124 O ASP A 69 0.326 39.483 16.904 1.00 0.00 O ATOM 1125 CB ASP A 69 0.670 42.698 17.717 1.00 0.00 C ATOM 1126 CG ASP A 69 0.581 43.540 18.983 1.00 0.00 C ATOM 1127 OD1 ASP A 69 0.732 42.977 20.056 1.00 0.00 O ATOM 1128 OD2 ASP A 69 0.358 44.732 18.864 1.00 0.00 O1- ATOM 0 H ASP A 69 3.084 42.451 18.252 1.00 0.00 H new ATOM 0 HA ASP A 69 0.820 40.913 18.906 1.00 0.00 H new ATOM 0 HB2 ASP A 69 1.260 43.220 16.964 1.00 0.00 H new ATOM 0 HB3 ASP A 69 -0.325 42.552 17.297 1.00 0.00 H new ATOM 1133 N ILE A 70 1.849 40.686 15.777 1.00 0.00 N ATOM 1134 CA ILE A 70 1.746 39.879 14.571 1.00 0.00 C ATOM 1135 C ILE A 70 2.026 38.404 14.854 1.00 0.00 C ATOM 1136 O ILE A 70 1.302 37.526 14.384 1.00 0.00 O ATOM 1137 CB ILE A 70 2.753 40.376 13.538 1.00 0.00 C ATOM 1138 CG1 ILE A 70 2.509 41.857 13.257 1.00 0.00 C ATOM 1139 CG2 ILE A 70 2.578 39.586 12.243 1.00 0.00 C ATOM 1140 CD1 ILE A 70 3.795 42.506 12.739 1.00 0.00 C ATOM 0 H ILE A 70 2.518 41.454 15.718 1.00 0.00 H new ATOM 0 HA ILE A 70 0.727 39.974 14.195 1.00 0.00 H new ATOM 0 HB ILE A 70 3.764 40.239 13.922 1.00 0.00 H new ATOM 0 HG12 ILE A 70 1.712 41.970 12.522 1.00 0.00 H new ATOM 0 HG13 ILE A 70 2.178 42.359 14.166 1.00 0.00 H new ATOM 0 HG21 ILE A 70 3.296 39.938 11.502 1.00 0.00 H new ATOM 0 HG22 ILE A 70 2.747 38.527 12.437 1.00 0.00 H new ATOM 0 HG23 ILE A 70 1.566 39.728 11.864 1.00 0.00 H new ATOM 0 HD11 ILE A 70 3.615 43.562 12.540 1.00 0.00 H new ATOM 0 HD12 ILE A 70 4.580 42.406 13.488 1.00 0.00 H new ATOM 0 HD13 ILE A 70 4.107 42.012 11.819 1.00 0.00 H new ATOM 1152 N LEU A 71 3.094 38.137 15.601 1.00 0.00 N ATOM 1153 CA LEU A 71 3.471 36.764 15.910 1.00 0.00 C ATOM 1154 C LEU A 71 2.345 36.025 16.614 1.00 0.00 C ATOM 1155 O LEU A 71 2.064 34.868 16.309 1.00 0.00 O ATOM 1156 CB LEU A 71 4.722 36.750 16.791 1.00 0.00 C ATOM 1157 CG LEU A 71 5.902 37.342 16.019 1.00 0.00 C ATOM 1158 CD1 LEU A 71 7.175 37.216 16.856 1.00 0.00 C ATOM 1159 CD2 LEU A 71 6.085 36.585 14.701 1.00 0.00 C ATOM 0 H LEU A 71 3.708 38.847 16.000 1.00 0.00 H new ATOM 0 HA LEU A 71 3.678 36.255 14.969 1.00 0.00 H new ATOM 0 HB2 LEU A 71 4.545 37.324 17.700 1.00 0.00 H new ATOM 0 HB3 LEU A 71 4.951 35.730 17.098 1.00 0.00 H new ATOM 0 HG LEU A 71 5.705 38.394 15.810 1.00 0.00 H new ATOM 0 HD11 LEU A 71 8.016 37.638 16.305 1.00 0.00 H new ATOM 0 HD12 LEU A 71 7.048 37.756 17.795 1.00 0.00 H new ATOM 0 HD13 LEU A 71 7.370 36.164 17.066 1.00 0.00 H new ATOM 0 HD21 LEU A 71 6.926 37.008 14.152 1.00 0.00 H new ATOM 0 HD22 LEU A 71 6.280 35.533 14.910 1.00 0.00 H new ATOM 0 HD23 LEU A 71 5.179 36.674 14.101 1.00 0.00 H new ATOM 1171 N HIS A 72 1.703 36.695 17.552 1.00 0.00 N ATOM 1172 CA HIS A 72 0.611 36.078 18.292 1.00 0.00 C ATOM 1173 C HIS A 72 -0.498 35.637 17.342 1.00 0.00 C ATOM 1174 O HIS A 72 -1.026 34.523 17.452 1.00 0.00 O ATOM 1175 CB HIS A 72 0.049 37.081 19.297 1.00 0.00 C ATOM 1176 CG HIS A 72 -1.012 36.420 20.138 1.00 0.00 C ATOM 1177 ND1 HIS A 72 -0.717 35.403 21.033 1.00 0.00 N ATOM 1178 CD2 HIS A 72 -2.367 36.627 20.236 1.00 0.00 C ATOM 1179 CE1 HIS A 72 -1.869 35.040 21.627 1.00 0.00 C ATOM 1180 NE2 HIS A 72 -2.905 35.753 21.178 1.00 0.00 N ATOM 0 H HIS A 72 1.913 37.656 17.820 1.00 0.00 H new ATOM 0 HA HIS A 72 0.993 35.202 18.816 1.00 0.00 H new ATOM 0 HB2 HIS A 72 0.849 37.458 19.934 1.00 0.00 H new ATOM 0 HB3 HIS A 72 -0.372 37.939 18.772 1.00 0.00 H new ATOM 0 HD2 HIS A 72 -2.929 37.355 19.670 1.00 0.00 H new ATOM 0 HE1 HIS A 72 -1.946 34.266 22.376 1.00 0.00 H new ATOM 0 HE2 HIS A 72 -3.881 35.674 21.464 1.00 0.00 H new ATOM 1189 N LYS A 73 -0.843 36.517 16.410 1.00 0.00 N ATOM 1190 CA LYS A 73 -1.890 36.222 15.445 1.00 0.00 C ATOM 1191 C LYS A 73 -1.491 35.037 14.571 1.00 0.00 C ATOM 1192 O LYS A 73 -2.251 34.079 14.423 1.00 0.00 O ATOM 1193 CB LYS A 73 -2.140 37.451 14.578 1.00 0.00 C ATOM 1194 CG LYS A 73 -2.374 38.663 15.483 1.00 0.00 C ATOM 1195 CD LYS A 73 -3.524 38.383 16.451 1.00 0.00 C ATOM 1196 CE LYS A 73 -4.034 39.707 17.027 1.00 0.00 C ATOM 1197 NZ LYS A 73 -4.273 39.562 18.491 1.00 0.00 N1+ ATOM 0 H LYS A 73 -0.414 37.436 16.304 1.00 0.00 H new ATOM 0 HA LYS A 73 -2.804 35.962 15.979 1.00 0.00 H new ATOM 0 HB2 LYS A 73 -1.287 37.629 13.924 1.00 0.00 H new ATOM 0 HB3 LYS A 73 -3.006 37.288 13.936 1.00 0.00 H new ATOM 0 HG2 LYS A 73 -1.466 38.890 16.041 1.00 0.00 H new ATOM 0 HG3 LYS A 73 -2.604 39.540 14.877 1.00 0.00 H new ATOM 0 HD2 LYS A 73 -4.331 37.863 15.935 1.00 0.00 H new ATOM 0 HD3 LYS A 73 -3.187 37.729 17.255 1.00 0.00 H new ATOM 0 HE2 LYS A 73 -3.306 40.498 16.845 1.00 0.00 H new ATOM 0 HE3 LYS A 73 -4.956 40.001 16.526 1.00 0.00 H new ATOM 0 HZ1 LYS A 73 -4.619 40.463 18.877 1.00 0.00 H new ATOM 0 HZ2 LYS A 73 -4.983 38.820 18.655 1.00 0.00 H new ATOM 0 HZ3 LYS A 73 -3.384 39.301 18.964 1.00 0.00 H new ATOM 1211 N LEU A 74 -0.294 35.100 13.993 1.00 0.00 N ATOM 1212 CA LEU A 74 0.174 34.009 13.143 1.00 0.00 C ATOM 1213 C LEU A 74 0.206 32.701 13.912 1.00 0.00 C ATOM 1214 O LEU A 74 -0.111 31.654 13.362 1.00 0.00 O ATOM 1215 CB LEU A 74 1.577 34.288 12.591 1.00 0.00 C ATOM 1216 CG LEU A 74 1.492 35.195 11.360 1.00 0.00 C ATOM 1217 CD1 LEU A 74 1.261 36.642 11.793 1.00 0.00 C ATOM 1218 CD2 LEU A 74 2.805 35.097 10.575 1.00 0.00 C ATOM 0 H LEU A 74 0.358 35.878 14.094 1.00 0.00 H new ATOM 0 HA LEU A 74 -0.528 33.932 12.312 1.00 0.00 H new ATOM 0 HB2 LEU A 74 2.190 34.761 13.358 1.00 0.00 H new ATOM 0 HB3 LEU A 74 2.065 33.350 12.327 1.00 0.00 H new ATOM 0 HG LEU A 74 0.660 34.877 10.731 1.00 0.00 H new ATOM 0 HD11 LEU A 74 1.202 37.281 10.912 1.00 0.00 H new ATOM 0 HD12 LEU A 74 0.329 36.710 12.353 1.00 0.00 H new ATOM 0 HD13 LEU A 74 2.088 36.970 12.423 1.00 0.00 H new ATOM 0 HD21 LEU A 74 2.753 35.740 9.697 1.00 0.00 H new ATOM 0 HD22 LEU A 74 3.633 35.415 11.209 1.00 0.00 H new ATOM 0 HD23 LEU A 74 2.965 34.066 10.261 1.00 0.00 H new ATOM 1230 N ASN A 75 0.592 32.755 15.181 1.00 0.00 N ATOM 1231 CA ASN A 75 0.659 31.541 15.979 1.00 0.00 C ATOM 1232 C ASN A 75 -0.673 30.802 15.937 1.00 0.00 C ATOM 1233 O ASN A 75 -0.717 29.613 15.623 1.00 0.00 O ATOM 1234 CB ASN A 75 1.018 31.887 17.423 1.00 0.00 C ATOM 1235 CG ASN A 75 2.389 32.557 17.465 1.00 0.00 C ATOM 1236 OD1 ASN A 75 3.161 32.506 16.413 1.00 0.00 O flip ATOM 1237 ND2 ASN A 75 2.764 33.142 18.481 1.00 0.00 N flip ATOM 0 H ASN A 75 0.858 33.609 15.671 1.00 0.00 H new ATOM 0 HA ASN A 75 1.430 30.892 15.564 1.00 0.00 H new ATOM 0 HB2 ASN A 75 0.265 32.551 17.846 1.00 0.00 H new ATOM 0 HB3 ASN A 75 1.025 30.984 18.033 1.00 0.00 H new ATOM 0 HD21 ASN A 75 2.158 33.180 19.301 1.00 0.00 H new ATOM 0 HD22 ASN A 75 3.681 33.589 18.503 1.00 0.00 H new ATOM 1244 N GLU A 76 -1.761 31.506 16.234 1.00 0.00 N ATOM 1245 CA GLU A 76 -3.078 30.875 16.201 1.00 0.00 C ATOM 1246 C GLU A 76 -3.470 30.515 14.772 1.00 0.00 C ATOM 1247 O GLU A 76 -4.107 29.488 14.535 1.00 0.00 O ATOM 1248 CB GLU A 76 -4.134 31.799 16.810 1.00 0.00 C ATOM 1249 CG GLU A 76 -4.207 31.567 18.322 1.00 0.00 C ATOM 1250 CD GLU A 76 -2.962 32.124 19.002 1.00 0.00 C ATOM 1251 OE1 GLU A 76 -2.377 33.045 18.458 1.00 0.00 O1- ATOM 1252 OE2 GLU A 76 -2.615 31.624 20.058 1.00 0.00 O ATOM 0 H GLU A 76 -1.761 32.492 16.495 1.00 0.00 H new ATOM 0 HA GLU A 76 -3.026 29.960 16.791 1.00 0.00 H new ATOM 0 HB2 GLU A 76 -3.885 32.840 16.603 1.00 0.00 H new ATOM 0 HB3 GLU A 76 -5.106 31.608 16.355 1.00 0.00 H new ATOM 0 HG2 GLU A 76 -5.097 32.047 18.728 1.00 0.00 H new ATOM 0 HG3 GLU A 76 -4.297 30.501 18.529 1.00 0.00 H new ATOM 1259 N GLN A 77 -3.087 31.353 13.821 1.00 0.00 N ATOM 1260 CA GLN A 77 -3.413 31.088 12.427 1.00 0.00 C ATOM 1261 C GLN A 77 -2.620 29.886 11.925 1.00 0.00 C ATOM 1262 O GLN A 77 -3.151 29.021 11.228 1.00 0.00 O ATOM 1263 CB GLN A 77 -3.095 32.315 11.572 1.00 0.00 C ATOM 1264 CG GLN A 77 -3.728 32.148 10.190 1.00 0.00 C ATOM 1265 CD GLN A 77 -5.240 32.017 10.334 1.00 0.00 C ATOM 1266 OE1 GLN A 77 -5.839 32.652 11.202 1.00 0.00 O ATOM 1267 NE2 GLN A 77 -5.895 31.224 9.532 1.00 0.00 N ATOM 0 H GLN A 77 -2.558 32.210 13.984 1.00 0.00 H new ATOM 0 HA GLN A 77 -4.478 30.868 12.350 1.00 0.00 H new ATOM 0 HB2 GLN A 77 -3.477 33.216 12.053 1.00 0.00 H new ATOM 0 HB3 GLN A 77 -2.016 32.437 11.478 1.00 0.00 H new ATOM 0 HG2 GLN A 77 -3.485 33.005 9.561 1.00 0.00 H new ATOM 0 HG3 GLN A 77 -3.321 31.265 9.697 1.00 0.00 H new ATOM 0 HE21 GLN A 77 -5.396 30.699 8.814 1.00 0.00 H new ATOM 0 HE22 GLN A 77 -6.906 31.129 9.623 1.00 0.00 H new ATOM 1276 N TRP A 78 -1.350 29.833 12.308 1.00 0.00 N ATOM 1277 CA TRP A 78 -0.482 28.729 11.920 1.00 0.00 C ATOM 1278 C TRP A 78 -1.094 27.414 12.388 1.00 0.00 C ATOM 1279 O TRP A 78 -1.110 26.426 11.655 1.00 0.00 O ATOM 1280 CB TRP A 78 0.891 28.917 12.563 1.00 0.00 C ATOM 1281 CG TRP A 78 1.958 28.321 11.702 1.00 0.00 C ATOM 1282 CD1 TRP A 78 2.098 27.005 11.432 1.00 0.00 C ATOM 1283 CD2 TRP A 78 3.046 29.001 11.009 1.00 0.00 C ATOM 1284 NE1 TRP A 78 3.206 26.829 10.621 1.00 0.00 N ATOM 1285 CE2 TRP A 78 3.825 28.033 10.332 1.00 0.00 C ATOM 1286 CE3 TRP A 78 3.429 30.352 10.903 1.00 0.00 C ATOM 1287 CZ2 TRP A 78 4.947 28.392 9.581 1.00 0.00 C ATOM 1288 CZ3 TRP A 78 4.557 30.716 10.148 1.00 0.00 C ATOM 1289 CH2 TRP A 78 5.316 29.738 9.490 1.00 0.00 C ATOM 0 H TRP A 78 -0.899 30.542 12.887 1.00 0.00 H new ATOM 0 HA TRP A 78 -0.374 28.709 10.835 1.00 0.00 H new ATOM 0 HB2 TRP A 78 1.087 29.979 12.712 1.00 0.00 H new ATOM 0 HB3 TRP A 78 0.906 28.449 13.547 1.00 0.00 H new ATOM 0 HD1 TRP A 78 1.451 26.218 11.790 1.00 0.00 H new ATOM 0 HE1 TRP A 78 3.527 25.923 10.278 1.00 0.00 H new ATOM 0 HE3 TRP A 78 2.852 31.114 11.406 1.00 0.00 H new ATOM 0 HZ2 TRP A 78 5.526 27.635 9.074 1.00 0.00 H new ATOM 0 HZ3 TRP A 78 4.841 31.755 10.074 1.00 0.00 H new ATOM 0 HH2 TRP A 78 6.184 30.023 8.914 1.00 0.00 H new ATOM 1300 N ASN A 79 -1.609 27.417 13.615 1.00 0.00 N ATOM 1301 CA ASN A 79 -2.237 26.224 14.162 1.00 0.00 C ATOM 1302 C ASN A 79 -3.438 25.851 13.307 1.00 0.00 C ATOM 1303 O ASN A 79 -3.699 24.676 13.052 1.00 0.00 O ATOM 1304 CB ASN A 79 -2.692 26.476 15.599 1.00 0.00 C ATOM 1305 CG ASN A 79 -1.506 26.900 16.455 1.00 0.00 C ATOM 1306 OD1 ASN A 79 -0.394 27.263 15.876 1.00 0.00 O flip ATOM 1307 ND2 ASN A 79 -1.596 26.908 17.683 1.00 0.00 N flip ATOM 0 H ASN A 79 -1.603 28.223 14.240 1.00 0.00 H new ATOM 0 HA ASN A 79 -1.514 25.408 14.160 1.00 0.00 H new ATOM 0 HB2 ASN A 79 -3.458 27.251 15.616 1.00 0.00 H new ATOM 0 HB3 ASN A 79 -3.143 25.573 16.010 1.00 0.00 H new ATOM 0 HD21 ASN A 79 -2.466 26.624 18.132 1.00 0.00 H new ATOM 0 HD22 ASN A 79 -0.800 27.199 18.251 1.00 0.00 H new ATOM 1314 N LYS A 80 -4.153 26.876 12.855 1.00 0.00 N ATOM 1315 CA LYS A 80 -5.321 26.679 12.011 1.00 0.00 C ATOM 1316 C LYS A 80 -4.881 26.508 10.560 1.00 0.00 C ATOM 1317 O LYS A 80 -5.703 26.296 9.669 1.00 0.00 O ATOM 1318 CB LYS A 80 -6.256 27.886 12.127 1.00 0.00 C ATOM 1319 CG LYS A 80 -6.696 28.072 13.583 1.00 0.00 C ATOM 1320 CD LYS A 80 -7.626 26.927 13.991 1.00 0.00 C ATOM 1321 CE LYS A 80 -8.405 27.324 15.248 1.00 0.00 C ATOM 1322 NZ LYS A 80 -7.610 28.305 16.040 1.00 0.00 N1+ ATOM 0 H LYS A 80 -3.942 27.852 13.061 1.00 0.00 H new ATOM 0 HA LYS A 80 -5.851 25.784 12.336 1.00 0.00 H new ATOM 0 HB2 LYS A 80 -5.749 28.784 11.774 1.00 0.00 H new ATOM 0 HB3 LYS A 80 -7.129 27.742 11.490 1.00 0.00 H new ATOM 0 HG2 LYS A 80 -5.824 28.095 14.236 1.00 0.00 H new ATOM 0 HG3 LYS A 80 -7.207 29.028 13.699 1.00 0.00 H new ATOM 0 HD2 LYS A 80 -8.317 26.699 13.179 1.00 0.00 H new ATOM 0 HD3 LYS A 80 -7.046 26.023 14.180 1.00 0.00 H new ATOM 0 HE2 LYS A 80 -9.365 27.758 14.971 1.00 0.00 H new ATOM 0 HE3 LYS A 80 -8.617 26.441 15.851 1.00 0.00 H new ATOM 0 HZ1 LYS A 80 -7.987 28.356 17.008 1.00 0.00 H new ATOM 0 HZ2 LYS A 80 -6.616 28.002 16.071 1.00 0.00 H new ATOM 0 HZ3 LYS A 80 -7.672 29.243 15.594 1.00 0.00 H new ATOM 1336 N ASP A 81 -3.573 26.601 10.334 1.00 0.00 N ATOM 1337 CA ASP A 81 -3.025 26.455 8.989 1.00 0.00 C ATOM 1338 C ASP A 81 -2.673 24.998 8.714 1.00 0.00 C ATOM 1339 O ASP A 81 -1.585 24.756 8.221 1.00 0.00 O ATOM 1340 CB ASP A 81 -1.774 27.323 8.832 1.00 0.00 C ATOM 1341 CG ASP A 81 -1.209 27.178 7.422 1.00 0.00 C ATOM 1342 OD1 ASP A 81 -1.752 26.392 6.662 1.00 0.00 O1- ATOM 1343 OD2 ASP A 81 -0.235 27.851 7.125 1.00 0.00 O ATOM 1344 OXT ASP A 81 -3.497 24.144 9.000 1.00 0.00 O ATOM 0 H ASP A 81 -2.877 26.776 11.059 1.00 0.00 H new ATOM 0 HA ASP A 81 -3.780 26.779 8.273 1.00 0.00 H new ATOM 0 HB2 ASP A 81 -2.019 28.367 9.028 1.00 0.00 H new ATOM 0 HB3 ASP A 81 -1.023 27.028 9.565 1.00 0.00 H new