USER MOD reduce.3.24.130724 H: found=0, std=0, add=600, rem=0, adj=18 USER MOD reduce.3.24.130724 removed 601 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 19 SER OG : rot 180:sc= 0 USER MOD Set 1.2: A 38 HIS : no HD1:sc= -2.61! K(o=-2.6!,f=-1.7) USER MOD Set 2.1: A 16 HIS : no HE2:sc= -3.75! K(o=-4.1!,f=-2) USER MOD Set 2.2: A 64 GLN : amide:sc= -0.383 K(o=-4.1,f=-2) USER MOD Single : A 13 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 17 GLN : amide:sc= -0.152 X(o=-0.15,f=0) USER MOD Single : A 18 GLN : amide:sc=-0.00168 X(o=-0.0017,f=-0.31) USER MOD Single : A 30 LYS NZ :NH3+ -173:sc= -0.051 (180deg=-0.106) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 36 SER OG : rot 180:sc= 0.0568 USER MOD Single : A 37 CYS SG : rot 75:sc= 1.04 USER MOD Single : A 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 THR OG1 : rot -78:sc= 0.193 USER MOD Single : A 43 THR OG1 : rot 78:sc= 0.619 USER MOD Single : A 44 TYR OH : rot 180:sc= 0 USER MOD Single : A 46 SER OG : rot 180:sc= 0 USER MOD Single : A 49 MET CE :methyl 150:sc= -3.19 (180deg=-5.97!) USER MOD Single : A 50 LYS NZ :NH3+ -141:sc= 0.702 (180deg=-1.33!) USER MOD Single : A 52 THR OG1 : rot 160:sc= 0 USER MOD Single : A 54 SER OG : rot 180:sc= 0 USER MOD Single : A 56 GLN : amide:sc= -0.0735 K(o=-0.074,f=-1.5) USER MOD Single : A 58 HIS : no HD1:sc= -3.04! C(o=-3!,f=-4.1!) USER MOD Single : A 60 SER OG : rot 180:sc= 0 USER MOD Single : A 67 SER OG : rot 180:sc= 0.00126 USER MOD Single : A 68 HIS : no HE2:sc= -11! C(o=-11!,f=-9.2!) USER MOD Single : A 69 MET CE :methyl -173:sc= -9.53! (180deg=-9.78!) USER MOD Single : A 70 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 71 GLN : amide:sc= -0.475 X(o=-0.47,f=-0.47) USER MOD Single : A 76 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 80 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 98 N GLY A 10 -5.669 18.590 0.847 1.00 0.00 N ATOM 99 CA GLY A 10 -6.102 18.328 -0.513 1.00 0.00 C ATOM 100 C GLY A 10 -5.516 17.047 -1.071 1.00 0.00 C ATOM 101 O GLY A 10 -6.176 16.009 -1.127 1.00 0.00 O ATOM 0 HA2 GLY A 10 -7.190 18.268 -0.539 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -5.813 19.164 -1.150 1.00 0.00 H new ATOM 105 N PRO A 11 -4.246 17.110 -1.500 1.00 0.00 N ATOM 106 CA PRO A 11 -3.543 15.955 -2.066 1.00 0.00 C ATOM 107 C PRO A 11 -3.239 14.890 -1.017 1.00 0.00 C ATOM 108 O PRO A 11 -2.777 13.796 -1.344 1.00 0.00 O ATOM 109 CB PRO A 11 -2.245 16.559 -2.606 1.00 0.00 C ATOM 110 CG PRO A 11 -2.029 17.785 -1.788 1.00 0.00 C ATOM 111 CD PRO A 11 -3.399 18.314 -1.465 1.00 0.00 C ATOM 0 HA PRO A 11 -4.140 15.446 -2.823 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -1.412 15.863 -2.504 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -2.331 16.800 -3.666 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -1.475 17.554 -0.878 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -1.445 18.523 -2.338 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -3.424 18.795 -0.487 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -3.725 19.056 -2.193 1.00 0.00 H new ATOM 119 N LEU A 12 -3.501 15.217 0.244 1.00 0.00 N ATOM 120 CA LEU A 12 -3.256 14.288 1.341 1.00 0.00 C ATOM 121 C LEU A 12 -4.352 13.229 1.414 1.00 0.00 C ATOM 122 O LEU A 12 -4.070 12.039 1.544 1.00 0.00 O ATOM 123 CB LEU A 12 -3.175 15.045 2.668 1.00 0.00 C ATOM 124 CG LEU A 12 -1.807 15.629 3.025 1.00 0.00 C ATOM 125 CD1 LEU A 12 -1.919 16.554 4.227 1.00 0.00 C ATOM 126 CD2 LEU A 12 -0.807 14.516 3.298 1.00 0.00 C ATOM 0 H LEU A 12 -3.883 16.118 0.532 1.00 0.00 H new ATOM 0 HA LEU A 12 -2.305 13.789 1.155 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -3.900 15.858 2.644 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -3.480 14.370 3.468 1.00 0.00 H new ATOM 0 HG LEU A 12 -1.449 16.212 2.176 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -0.936 16.960 4.466 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -2.602 17.371 3.995 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -2.299 15.995 5.082 1.00 0.00 H new ATOM 0 HD21 LEU A 12 0.161 14.950 3.550 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -1.159 13.906 4.130 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -0.705 13.893 2.410 1.00 0.00 H new ATOM 138 N ASN A 13 -5.602 13.671 1.325 1.00 0.00 N ATOM 139 CA ASN A 13 -6.740 12.761 1.379 1.00 0.00 C ATOM 140 C ASN A 13 -6.681 11.748 0.240 1.00 0.00 C ATOM 141 O ASN A 13 -6.805 10.542 0.459 1.00 0.00 O ATOM 142 CB ASN A 13 -8.051 13.547 1.310 1.00 0.00 C ATOM 143 CG ASN A 13 -9.229 12.753 1.841 1.00 0.00 C ATOM 144 OD1 ASN A 13 -9.308 12.461 3.035 1.00 0.00 O ATOM 145 ND2 ASN A 13 -10.152 12.399 0.954 1.00 0.00 N ATOM 0 H ASN A 13 -5.853 14.654 1.215 1.00 0.00 H new ATOM 0 HA ASN A 13 -6.697 12.221 2.325 1.00 0.00 H new ATOM 0 HB2 ASN A 13 -7.950 14.469 1.883 1.00 0.00 H new ATOM 0 HB3 ASN A 13 -8.246 13.834 0.277 1.00 0.00 H new ATOM 0 HD21 ASN A 13 -10.967 11.863 1.252 1.00 0.00 H new ATOM 0 HD22 ASN A 13 -10.046 12.663 -0.026 1.00 0.00 H new ATOM 152 N LEU A 14 -6.489 12.245 -0.977 1.00 0.00 N ATOM 153 CA LEU A 14 -6.412 11.384 -2.152 1.00 0.00 C ATOM 154 C LEU A 14 -5.543 10.162 -1.875 1.00 0.00 C ATOM 155 O LEU A 14 -5.962 9.026 -2.099 1.00 0.00 O ATOM 156 CB LEU A 14 -5.853 12.163 -3.344 1.00 0.00 C ATOM 157 CG LEU A 14 -6.879 12.898 -4.207 1.00 0.00 C ATOM 158 CD1 LEU A 14 -6.202 13.976 -5.039 1.00 0.00 C ATOM 159 CD2 LEU A 14 -7.622 11.919 -5.103 1.00 0.00 C ATOM 0 H LEU A 14 -6.384 13.240 -1.176 1.00 0.00 H new ATOM 0 HA LEU A 14 -7.420 11.044 -2.389 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -5.133 12.892 -2.971 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -5.303 11.469 -3.980 1.00 0.00 H new ATOM 0 HG LEU A 14 -7.603 13.377 -3.548 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -6.948 14.488 -5.647 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -5.716 14.694 -4.378 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -5.456 13.519 -5.689 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -8.348 12.460 -5.710 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -6.911 11.411 -5.755 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -8.140 11.184 -4.487 1.00 0.00 H new ATOM 171 N ALA A 15 -4.331 10.402 -1.386 1.00 0.00 N ATOM 172 CA ALA A 15 -3.405 9.321 -1.074 1.00 0.00 C ATOM 173 C ALA A 15 -4.012 8.351 -0.067 1.00 0.00 C ATOM 174 O ALA A 15 -3.807 7.140 -0.155 1.00 0.00 O ATOM 175 CB ALA A 15 -2.095 9.885 -0.543 1.00 0.00 C ATOM 0 H ALA A 15 -3.968 11.336 -1.197 1.00 0.00 H new ATOM 0 HA ALA A 15 -3.205 8.771 -1.993 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -1.413 9.066 -0.314 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -1.646 10.532 -1.296 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -2.287 10.461 0.362 1.00 0.00 H new ATOM 181 N HIS A 16 -4.761 8.890 0.890 1.00 0.00 N ATOM 182 CA HIS A 16 -5.398 8.071 1.915 1.00 0.00 C ATOM 183 C HIS A 16 -6.424 7.126 1.295 1.00 0.00 C ATOM 184 O HIS A 16 -6.451 5.936 1.605 1.00 0.00 O ATOM 185 CB HIS A 16 -6.072 8.959 2.961 1.00 0.00 C ATOM 186 CG HIS A 16 -5.119 9.858 3.687 1.00 0.00 C ATOM 187 ND1 HIS A 16 -5.415 10.447 4.899 1.00 0.00 N ATOM 188 CD2 HIS A 16 -3.869 10.266 3.367 1.00 0.00 C ATOM 189 CE1 HIS A 16 -4.389 11.180 5.291 1.00 0.00 C ATOM 190 NE2 HIS A 16 -3.437 11.087 4.380 1.00 0.00 N ATOM 0 H HIS A 16 -4.942 9.890 0.977 1.00 0.00 H new ATOM 0 HA HIS A 16 -4.626 7.474 2.400 1.00 0.00 H new ATOM 0 HB2 HIS A 16 -6.833 9.568 2.473 1.00 0.00 H new ATOM 0 HB3 HIS A 16 -6.586 8.327 3.685 1.00 0.00 H new ATOM 0 HD1 HIS A 16 -6.289 10.334 5.412 1.00 0.00 H new ATOM 0 HD2 HIS A 16 -3.314 9.996 2.480 1.00 0.00 H new ATOM 0 HE1 HIS A 16 -4.337 11.758 6.202 1.00 0.00 H new ATOM 199 N GLN A 17 -7.266 7.667 0.420 1.00 0.00 N ATOM 200 CA GLN A 17 -8.294 6.872 -0.241 1.00 0.00 C ATOM 201 C GLN A 17 -7.722 5.549 -0.740 1.00 0.00 C ATOM 202 O GLN A 17 -8.427 4.542 -0.804 1.00 0.00 O ATOM 203 CB GLN A 17 -8.899 7.652 -1.409 1.00 0.00 C ATOM 204 CG GLN A 17 -9.852 8.754 -0.976 1.00 0.00 C ATOM 205 CD GLN A 17 -10.598 9.372 -2.142 1.00 0.00 C ATOM 206 OE1 GLN A 17 -11.525 8.773 -2.688 1.00 0.00 O ATOM 207 NE2 GLN A 17 -10.198 10.578 -2.529 1.00 0.00 N ATOM 0 H GLN A 17 -7.256 8.651 0.153 1.00 0.00 H new ATOM 0 HA GLN A 17 -9.076 6.657 0.487 1.00 0.00 H new ATOM 0 HB2 GLN A 17 -8.094 8.090 -1.998 1.00 0.00 H new ATOM 0 HB3 GLN A 17 -9.430 6.959 -2.061 1.00 0.00 H new ATOM 0 HG2 GLN A 17 -10.571 8.349 -0.264 1.00 0.00 H new ATOM 0 HG3 GLN A 17 -9.291 9.531 -0.456 1.00 0.00 H new ATOM 0 HE21 GLN A 17 -9.425 11.038 -2.048 1.00 0.00 H new ATOM 0 HE22 GLN A 17 -10.664 11.044 -3.307 1.00 0.00 H new ATOM 216 N GLN A 18 -6.440 5.559 -1.092 1.00 0.00 N ATOM 217 CA GLN A 18 -5.775 4.359 -1.586 1.00 0.00 C ATOM 218 C GLN A 18 -5.138 3.579 -0.441 1.00 0.00 C ATOM 219 O GLN A 18 -5.423 2.397 -0.248 1.00 0.00 O ATOM 220 CB GLN A 18 -4.710 4.730 -2.620 1.00 0.00 C ATOM 221 CG GLN A 18 -5.287 5.223 -3.937 1.00 0.00 C ATOM 222 CD GLN A 18 -5.816 4.095 -4.800 1.00 0.00 C ATOM 223 OE1 GLN A 18 -6.929 3.609 -4.594 1.00 0.00 O ATOM 224 NE2 GLN A 18 -5.021 3.671 -5.775 1.00 0.00 N ATOM 0 H GLN A 18 -5.842 6.384 -1.044 1.00 0.00 H new ATOM 0 HA GLN A 18 -6.526 3.726 -2.059 1.00 0.00 H new ATOM 0 HB2 GLN A 18 -4.065 5.503 -2.203 1.00 0.00 H new ATOM 0 HB3 GLN A 18 -4.082 3.860 -2.811 1.00 0.00 H new ATOM 0 HG2 GLN A 18 -6.092 5.929 -3.735 1.00 0.00 H new ATOM 0 HG3 GLN A 18 -4.517 5.766 -4.486 1.00 0.00 H new ATOM 0 HE21 GLN A 18 -4.106 4.102 -5.911 1.00 0.00 H new ATOM 0 HE22 GLN A 18 -5.325 2.915 -6.388 1.00 0.00 H new ATOM 233 N SER A 19 -4.275 4.248 0.317 1.00 0.00 N ATOM 234 CA SER A 19 -3.595 3.616 1.441 1.00 0.00 C ATOM 235 C SER A 19 -4.551 2.716 2.218 1.00 0.00 C ATOM 236 O SER A 19 -4.169 1.641 2.683 1.00 0.00 O ATOM 237 CB SER A 19 -3.006 4.678 2.372 1.00 0.00 C ATOM 238 OG SER A 19 -1.972 4.137 3.175 1.00 0.00 O ATOM 0 H SER A 19 -4.030 5.228 0.173 1.00 0.00 H new ATOM 0 HA SER A 19 -2.786 3.002 1.045 1.00 0.00 H new ATOM 0 HB2 SER A 19 -2.616 5.507 1.782 1.00 0.00 H new ATOM 0 HB3 SER A 19 -3.792 5.083 3.010 1.00 0.00 H new ATOM 0 HG SER A 19 -1.612 4.836 3.759 1.00 0.00 H new ATOM 244 N ARG A 20 -5.794 3.163 2.356 1.00 0.00 N ATOM 245 CA ARG A 20 -6.806 2.400 3.077 1.00 0.00 C ATOM 246 C ARG A 20 -7.166 1.125 2.322 1.00 0.00 C ATOM 247 O ARG A 20 -7.310 0.057 2.919 1.00 0.00 O ATOM 248 CB ARG A 20 -8.059 3.250 3.292 1.00 0.00 C ATOM 249 CG ARG A 20 -8.803 3.574 2.007 1.00 0.00 C ATOM 250 CD ARG A 20 -10.000 4.474 2.268 1.00 0.00 C ATOM 251 NE ARG A 20 -9.615 5.720 2.926 1.00 0.00 N ATOM 252 CZ ARG A 20 -10.456 6.724 3.148 1.00 0.00 C ATOM 253 NH1 ARG A 20 -11.722 6.630 2.767 1.00 0.00 N ATOM 254 NH2 ARG A 20 -10.030 7.825 3.754 1.00 0.00 N ATOM 0 H ARG A 20 -6.125 4.050 1.978 1.00 0.00 H new ATOM 0 HA ARG A 20 -6.393 2.122 4.047 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -8.732 2.725 3.969 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -7.776 4.181 3.783 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -8.126 4.062 1.306 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -9.137 2.650 1.536 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -10.496 4.701 1.324 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -10.723 3.945 2.889 1.00 0.00 H new ATOM 0 HE ARG A 20 -8.648 5.825 3.232 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -12.053 5.785 2.302 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -12.365 7.403 2.939 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -9.057 7.900 4.049 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -10.676 8.596 3.924 1.00 0.00 H new ATOM 268 N ARG A 21 -7.311 1.243 1.006 1.00 0.00 N ATOM 269 CA ARG A 21 -7.656 0.100 0.169 1.00 0.00 C ATOM 270 C ARG A 21 -6.643 -1.027 0.344 1.00 0.00 C ATOM 271 O ARG A 21 -7.014 -2.191 0.492 1.00 0.00 O ATOM 272 CB ARG A 21 -7.722 0.519 -1.301 1.00 0.00 C ATOM 273 CG ARG A 21 -7.632 -0.648 -2.271 1.00 0.00 C ATOM 274 CD ARG A 21 -8.205 -0.287 -3.632 1.00 0.00 C ATOM 275 NE ARG A 21 -8.481 -1.471 -4.441 1.00 0.00 N ATOM 276 CZ ARG A 21 -8.683 -1.433 -5.754 1.00 0.00 C ATOM 277 NH1 ARG A 21 -8.640 -0.276 -6.401 1.00 0.00 N ATOM 278 NH2 ARG A 21 -8.928 -2.553 -6.421 1.00 0.00 N ATOM 0 H ARG A 21 -7.195 2.119 0.496 1.00 0.00 H new ATOM 0 HA ARG A 21 -8.635 -0.264 0.480 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -8.655 1.055 -1.476 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -6.910 1.216 -1.508 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -6.591 -0.951 -2.382 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -8.171 -1.503 -1.864 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -9.124 0.283 -3.499 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -7.504 0.358 -4.161 1.00 0.00 H new ATOM 0 HE ARG A 21 -8.521 -2.376 -3.973 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -8.452 0.587 -5.891 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -8.795 -0.249 -7.409 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -8.962 -3.444 -5.926 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -9.083 -2.523 -7.429 1.00 0.00 H new ATOM 292 N ALA A 22 -5.362 -0.673 0.324 1.00 0.00 N ATOM 293 CA ALA A 22 -4.295 -1.653 0.481 1.00 0.00 C ATOM 294 C ALA A 22 -4.578 -2.590 1.651 1.00 0.00 C ATOM 295 O ALA A 22 -4.456 -3.808 1.527 1.00 0.00 O ATOM 296 CB ALA A 22 -2.959 -0.953 0.674 1.00 0.00 C ATOM 0 H ALA A 22 -5.038 0.286 0.200 1.00 0.00 H new ATOM 0 HA ALA A 22 -4.250 -2.253 -0.428 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -2.171 -1.698 0.790 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -2.745 -0.331 -0.195 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -3.001 -0.328 1.566 1.00 0.00 H new ATOM 302 N ASP A 23 -4.957 -2.013 2.786 1.00 0.00 N ATOM 303 CA ASP A 23 -5.258 -2.796 3.978 1.00 0.00 C ATOM 304 C ASP A 23 -6.275 -3.890 3.668 1.00 0.00 C ATOM 305 O ASP A 23 -5.976 -5.079 3.782 1.00 0.00 O ATOM 306 CB ASP A 23 -5.789 -1.889 5.089 1.00 0.00 C ATOM 307 CG ASP A 23 -5.940 -2.618 6.410 1.00 0.00 C ATOM 308 OD1 ASP A 23 -6.732 -3.582 6.468 1.00 0.00 O ATOM 309 OD2 ASP A 23 -5.266 -2.226 7.385 1.00 0.00 O ATOM 0 H ASP A 23 -5.063 -1.006 2.905 1.00 0.00 H new ATOM 0 HA ASP A 23 -4.335 -3.268 4.315 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -5.112 -1.044 5.219 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -6.755 -1.481 4.790 1.00 0.00 H new ATOM 314 N ARG A 24 -7.476 -3.480 3.276 1.00 0.00 N ATOM 315 CA ARG A 24 -8.538 -4.425 2.951 1.00 0.00 C ATOM 316 C ARG A 24 -8.032 -5.504 1.998 1.00 0.00 C ATOM 317 O ARG A 24 -8.425 -6.668 2.096 1.00 0.00 O ATOM 318 CB ARG A 24 -9.727 -3.694 2.326 1.00 0.00 C ATOM 319 CG ARG A 24 -10.515 -2.853 3.317 1.00 0.00 C ATOM 320 CD ARG A 24 -11.348 -3.723 4.246 1.00 0.00 C ATOM 321 NE ARG A 24 -12.400 -4.439 3.529 1.00 0.00 N ATOM 322 CZ ARG A 24 -13.585 -3.912 3.244 1.00 0.00 C ATOM 323 NH1 ARG A 24 -13.869 -2.670 3.613 1.00 0.00 N ATOM 324 NH2 ARG A 24 -14.490 -4.627 2.587 1.00 0.00 N ATOM 0 H ARG A 24 -7.739 -2.500 3.176 1.00 0.00 H new ATOM 0 HA ARG A 24 -8.860 -4.903 3.876 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -9.366 -3.051 1.523 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -10.395 -4.426 1.872 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -9.829 -2.243 3.905 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -11.167 -2.167 2.776 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -10.700 -4.440 4.749 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -11.796 -3.101 5.020 1.00 0.00 H new ATOM 0 HE ARG A 24 -12.214 -5.397 3.231 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -13.176 -2.117 4.117 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -14.780 -2.268 3.392 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -14.275 -5.582 2.301 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -15.400 -4.221 2.369 1.00 0.00 H new ATOM 338 N LEU A 25 -7.161 -5.110 1.076 1.00 0.00 N ATOM 339 CA LEU A 25 -6.601 -6.044 0.104 1.00 0.00 C ATOM 340 C LEU A 25 -5.670 -7.043 0.783 1.00 0.00 C ATOM 341 O LEU A 25 -5.712 -8.240 0.497 1.00 0.00 O ATOM 342 CB LEU A 25 -5.845 -5.283 -0.986 1.00 0.00 C ATOM 343 CG LEU A 25 -6.696 -4.712 -2.120 1.00 0.00 C ATOM 344 CD1 LEU A 25 -5.905 -3.686 -2.917 1.00 0.00 C ATOM 345 CD2 LEU A 25 -7.192 -5.828 -3.028 1.00 0.00 C ATOM 0 H LEU A 25 -6.827 -4.151 0.980 1.00 0.00 H new ATOM 0 HA LEU A 25 -7.424 -6.595 -0.351 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -5.302 -4.462 -0.518 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -5.101 -5.952 -1.419 1.00 0.00 H new ATOM 0 HG LEU A 25 -7.562 -4.214 -1.683 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -6.527 -3.291 -3.720 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -5.600 -2.872 -2.260 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -5.021 -4.160 -3.343 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -7.796 -5.403 -3.830 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -6.339 -6.355 -3.456 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -7.796 -6.526 -2.449 1.00 0.00 H new ATOM 357 N LEU A 26 -4.831 -6.544 1.684 1.00 0.00 N ATOM 358 CA LEU A 26 -3.890 -7.393 2.406 1.00 0.00 C ATOM 359 C LEU A 26 -4.622 -8.499 3.159 1.00 0.00 C ATOM 360 O LEU A 26 -4.220 -9.662 3.120 1.00 0.00 O ATOM 361 CB LEU A 26 -3.062 -6.556 3.382 1.00 0.00 C ATOM 362 CG LEU A 26 -2.480 -7.305 4.582 1.00 0.00 C ATOM 363 CD1 LEU A 26 -1.442 -8.318 4.125 1.00 0.00 C ATOM 364 CD2 LEU A 26 -1.872 -6.327 5.577 1.00 0.00 C ATOM 0 H LEU A 26 -4.783 -5.556 1.932 1.00 0.00 H new ATOM 0 HA LEU A 26 -3.223 -7.855 1.678 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -2.240 -6.099 2.831 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -3.687 -5.744 3.754 1.00 0.00 H new ATOM 0 HG LEU A 26 -3.288 -7.842 5.079 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -1.038 -8.842 4.992 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -1.907 -9.037 3.451 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -0.635 -7.802 3.604 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -1.463 -6.877 6.424 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -1.076 -5.763 5.092 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -2.642 -5.640 5.928 1.00 0.00 H new ATOM 376 N ALA A 27 -5.699 -8.129 3.843 1.00 0.00 N ATOM 377 CA ALA A 27 -6.490 -9.089 4.602 1.00 0.00 C ATOM 378 C ALA A 27 -6.952 -10.242 3.717 1.00 0.00 C ATOM 379 O ALA A 27 -7.059 -11.381 4.170 1.00 0.00 O ATOM 380 CB ALA A 27 -7.686 -8.400 5.242 1.00 0.00 C ATOM 0 H ALA A 27 -6.044 -7.170 3.887 1.00 0.00 H new ATOM 0 HA ALA A 27 -5.858 -9.500 5.389 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -8.268 -9.130 5.806 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -7.337 -7.616 5.914 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -8.311 -7.960 4.465 1.00 0.00 H new ATOM 386 N ALA A 28 -7.226 -9.937 2.452 1.00 0.00 N ATOM 387 CA ALA A 28 -7.675 -10.948 1.503 1.00 0.00 C ATOM 388 C ALA A 28 -6.494 -11.582 0.776 1.00 0.00 C ATOM 389 O ALA A 28 -6.648 -12.139 -0.310 1.00 0.00 O ATOM 390 CB ALA A 28 -8.647 -10.339 0.504 1.00 0.00 C ATOM 0 H ALA A 28 -7.145 -8.998 2.062 1.00 0.00 H new ATOM 0 HA ALA A 28 -8.188 -11.732 2.061 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -8.974 -11.105 -0.199 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -9.512 -9.940 1.034 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -8.153 -9.535 -0.041 1.00 0.00 H new ATOM 396 N GLY A 29 -5.314 -11.492 1.382 1.00 0.00 N ATOM 397 CA GLY A 29 -4.124 -12.060 0.776 1.00 0.00 C ATOM 398 C GLY A 29 -3.812 -11.448 -0.575 1.00 0.00 C ATOM 399 O GLY A 29 -3.142 -12.063 -1.404 1.00 0.00 O ATOM 0 H GLY A 29 -5.161 -11.036 2.281 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -3.275 -11.912 1.443 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -4.256 -13.136 0.662 1.00 0.00 H new ATOM 403 N LYS A 30 -4.299 -10.232 -0.798 1.00 0.00 N ATOM 404 CA LYS A 30 -4.070 -9.535 -2.059 1.00 0.00 C ATOM 405 C LYS A 30 -2.844 -8.633 -1.966 1.00 0.00 C ATOM 406 O LYS A 30 -2.791 -7.574 -2.592 1.00 0.00 O ATOM 407 CB LYS A 30 -5.299 -8.706 -2.438 1.00 0.00 C ATOM 408 CG LYS A 30 -6.584 -9.514 -2.493 1.00 0.00 C ATOM 409 CD LYS A 30 -6.822 -10.090 -3.879 1.00 0.00 C ATOM 410 CE LYS A 30 -7.626 -9.136 -4.749 1.00 0.00 C ATOM 411 NZ LYS A 30 -7.520 -9.480 -6.194 1.00 0.00 N ATOM 0 H LYS A 30 -4.855 -9.708 -0.122 1.00 0.00 H new ATOM 0 HA LYS A 30 -3.892 -10.283 -2.832 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -5.418 -7.898 -1.716 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -5.129 -8.243 -3.410 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -6.537 -10.324 -1.765 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -7.425 -8.881 -2.212 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -5.865 -10.300 -4.356 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -7.351 -11.039 -3.794 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -8.673 -9.162 -4.445 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -7.274 -8.117 -4.592 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -7.982 -8.741 -6.762 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -6.517 -9.547 -6.462 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -7.987 -10.393 -6.369 1.00 0.00 H new ATOM 425 N TYR A 31 -1.860 -9.058 -1.182 1.00 0.00 N ATOM 426 CA TYR A 31 -0.634 -8.288 -1.006 1.00 0.00 C ATOM 427 C TYR A 31 -0.253 -7.569 -2.297 1.00 0.00 C ATOM 428 O TYR A 31 -0.274 -6.341 -2.365 1.00 0.00 O ATOM 429 CB TYR A 31 0.509 -9.202 -0.562 1.00 0.00 C ATOM 430 CG TYR A 31 0.187 -10.021 0.667 1.00 0.00 C ATOM 431 CD1 TYR A 31 -0.500 -11.224 0.565 1.00 0.00 C ATOM 432 CD2 TYR A 31 0.570 -9.591 1.932 1.00 0.00 C ATOM 433 CE1 TYR A 31 -0.797 -11.975 1.686 1.00 0.00 C ATOM 434 CE2 TYR A 31 0.278 -10.336 3.059 1.00 0.00 C ATOM 435 CZ TYR A 31 -0.406 -11.527 2.930 1.00 0.00 C ATOM 436 OH TYR A 31 -0.698 -12.272 4.049 1.00 0.00 O ATOM 0 H TYR A 31 -1.887 -9.932 -0.658 1.00 0.00 H new ATOM 0 HA TYR A 31 -0.813 -7.540 -0.233 1.00 0.00 H new ATOM 0 HB2 TYR A 31 0.763 -9.875 -1.381 1.00 0.00 H new ATOM 0 HB3 TYR A 31 1.392 -8.595 -0.363 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -0.807 -11.579 -0.408 1.00 0.00 H new ATOM 0 HD2 TYR A 31 1.105 -8.659 2.036 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -1.332 -12.908 1.588 1.00 0.00 H new ATOM 0 HE2 TYR A 31 0.583 -9.988 4.035 1.00 0.00 H new ATOM 0 HH TYR A 31 -0.352 -11.817 4.845 1.00 0.00 H new ATOM 446 N GLU A 32 0.093 -8.345 -3.319 1.00 0.00 N ATOM 447 CA GLU A 32 0.479 -7.783 -4.608 1.00 0.00 C ATOM 448 C GLU A 32 -0.429 -6.616 -4.986 1.00 0.00 C ATOM 449 O GLU A 32 0.044 -5.517 -5.272 1.00 0.00 O ATOM 450 CB GLU A 32 0.425 -8.859 -5.695 1.00 0.00 C ATOM 451 CG GLU A 32 1.131 -8.461 -6.980 1.00 0.00 C ATOM 452 CD GLU A 32 0.601 -9.204 -8.191 1.00 0.00 C ATOM 453 OE1 GLU A 32 0.220 -10.384 -8.044 1.00 0.00 O ATOM 454 OE2 GLU A 32 0.567 -8.605 -9.286 1.00 0.00 O ATOM 0 H GLU A 32 0.114 -9.364 -3.280 1.00 0.00 H new ATOM 0 HA GLU A 32 1.501 -7.413 -4.524 1.00 0.00 H new ATOM 0 HB2 GLU A 32 0.876 -9.774 -5.311 1.00 0.00 H new ATOM 0 HB3 GLU A 32 -0.617 -9.086 -5.918 1.00 0.00 H new ATOM 0 HG2 GLU A 32 1.015 -7.389 -7.137 1.00 0.00 H new ATOM 0 HG3 GLU A 32 2.199 -8.654 -6.878 1.00 0.00 H new ATOM 461 N GLU A 33 -1.734 -6.866 -4.986 1.00 0.00 N ATOM 462 CA GLU A 33 -2.708 -5.837 -5.331 1.00 0.00 C ATOM 463 C GLU A 33 -2.428 -4.545 -4.567 1.00 0.00 C ATOM 464 O GLU A 33 -2.508 -3.452 -5.126 1.00 0.00 O ATOM 465 CB GLU A 33 -4.127 -6.324 -5.028 1.00 0.00 C ATOM 466 CG GLU A 33 -4.547 -7.527 -5.856 1.00 0.00 C ATOM 467 CD GLU A 33 -4.410 -7.286 -7.347 1.00 0.00 C ATOM 468 OE1 GLU A 33 -4.575 -6.125 -7.777 1.00 0.00 O ATOM 469 OE2 GLU A 33 -4.139 -8.257 -8.083 1.00 0.00 O ATOM 0 H GLU A 33 -2.141 -7.771 -4.751 1.00 0.00 H new ATOM 0 HA GLU A 33 -2.621 -5.634 -6.398 1.00 0.00 H new ATOM 0 HB2 GLU A 33 -4.197 -6.579 -3.971 1.00 0.00 H new ATOM 0 HB3 GLU A 33 -4.828 -5.508 -5.206 1.00 0.00 H new ATOM 0 HG2 GLU A 33 -3.940 -8.387 -5.574 1.00 0.00 H new ATOM 0 HG3 GLU A 33 -5.582 -7.778 -5.626 1.00 0.00 H new ATOM 476 N ALA A 34 -2.100 -4.681 -3.287 1.00 0.00 N ATOM 477 CA ALA A 34 -1.807 -3.527 -2.446 1.00 0.00 C ATOM 478 C ALA A 34 -0.450 -2.926 -2.794 1.00 0.00 C ATOM 479 O ALA A 34 -0.261 -1.711 -2.720 1.00 0.00 O ATOM 480 CB ALA A 34 -1.852 -3.919 -0.977 1.00 0.00 C ATOM 0 H ALA A 34 -2.030 -5.579 -2.809 1.00 0.00 H new ATOM 0 HA ALA A 34 -2.569 -2.770 -2.631 1.00 0.00 H new ATOM 0 HB1 ALA A 34 -1.631 -3.047 -0.361 1.00 0.00 H new ATOM 0 HB2 ALA A 34 -2.845 -4.295 -0.731 1.00 0.00 H new ATOM 0 HB3 ALA A 34 -1.112 -4.696 -0.785 1.00 0.00 H new ATOM 486 N ILE A 35 0.492 -3.783 -3.173 1.00 0.00 N ATOM 487 CA ILE A 35 1.832 -3.335 -3.532 1.00 0.00 C ATOM 488 C ILE A 35 1.780 -2.239 -4.591 1.00 0.00 C ATOM 489 O ILE A 35 2.355 -1.165 -4.417 1.00 0.00 O ATOM 490 CB ILE A 35 2.693 -4.499 -4.056 1.00 0.00 C ATOM 491 CG1 ILE A 35 2.935 -5.523 -2.945 1.00 0.00 C ATOM 492 CG2 ILE A 35 4.015 -3.977 -4.600 1.00 0.00 C ATOM 493 CD1 ILE A 35 3.625 -6.781 -3.424 1.00 0.00 C ATOM 0 H ILE A 35 0.352 -4.791 -3.239 1.00 0.00 H new ATOM 0 HA ILE A 35 2.286 -2.938 -2.624 1.00 0.00 H new ATOM 0 HB ILE A 35 2.157 -4.991 -4.868 1.00 0.00 H new ATOM 0 HG12 ILE A 35 3.538 -5.063 -2.163 1.00 0.00 H new ATOM 0 HG13 ILE A 35 1.979 -5.791 -2.494 1.00 0.00 H new ATOM 0 HG21 ILE A 35 4.613 -4.812 -4.967 1.00 0.00 H new ATOM 0 HG22 ILE A 35 3.823 -3.282 -5.417 1.00 0.00 H new ATOM 0 HG23 ILE A 35 4.558 -3.463 -3.806 1.00 0.00 H new ATOM 0 HD11 ILE A 35 3.764 -7.462 -2.584 1.00 0.00 H new ATOM 0 HD12 ILE A 35 3.013 -7.264 -4.185 1.00 0.00 H new ATOM 0 HD13 ILE A 35 4.596 -6.525 -3.848 1.00 0.00 H new ATOM 505 N SER A 36 1.084 -2.518 -5.689 1.00 0.00 N ATOM 506 CA SER A 36 0.958 -1.557 -6.779 1.00 0.00 C ATOM 507 C SER A 36 0.067 -0.387 -6.370 1.00 0.00 C ATOM 508 O SER A 36 0.172 0.709 -6.922 1.00 0.00 O ATOM 509 CB SER A 36 0.387 -2.237 -8.024 1.00 0.00 C ATOM 510 OG SER A 36 -0.600 -3.193 -7.675 1.00 0.00 O ATOM 0 H SER A 36 0.599 -3.401 -5.847 1.00 0.00 H new ATOM 0 HA SER A 36 1.952 -1.172 -7.008 1.00 0.00 H new ATOM 0 HB2 SER A 36 -0.046 -1.487 -8.686 1.00 0.00 H new ATOM 0 HB3 SER A 36 1.190 -2.724 -8.577 1.00 0.00 H new ATOM 0 HG SER A 36 -0.951 -3.613 -8.488 1.00 0.00 H new ATOM 516 N CYS A 37 -0.808 -0.629 -5.401 1.00 0.00 N ATOM 517 CA CYS A 37 -1.719 0.403 -4.918 1.00 0.00 C ATOM 518 C CYS A 37 -0.957 1.495 -4.173 1.00 0.00 C ATOM 519 O CYS A 37 -1.296 2.676 -4.265 1.00 0.00 O ATOM 520 CB CYS A 37 -2.779 -0.210 -4.003 1.00 0.00 C ATOM 521 SG CYS A 37 -4.076 -1.115 -4.880 1.00 0.00 S ATOM 0 H CYS A 37 -0.906 -1.530 -4.934 1.00 0.00 H new ATOM 0 HA CYS A 37 -2.211 0.852 -5.781 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -2.291 -0.885 -3.301 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -3.239 0.584 -3.415 1.00 0.00 H new ATOM 0 HG CYS A 37 -3.606 -2.254 -5.295 1.00 0.00 H new ATOM 527 N HIS A 38 0.072 1.093 -3.435 1.00 0.00 N ATOM 528 CA HIS A 38 0.882 2.037 -2.673 1.00 0.00 C ATOM 529 C HIS A 38 1.849 2.785 -3.586 1.00 0.00 C ATOM 530 O HIS A 38 2.235 3.918 -3.301 1.00 0.00 O ATOM 531 CB HIS A 38 1.658 1.307 -1.577 1.00 0.00 C ATOM 532 CG HIS A 38 0.848 1.037 -0.347 1.00 0.00 C ATOM 533 ND1 HIS A 38 0.141 2.016 0.319 1.00 0.00 N ATOM 534 CD2 HIS A 38 0.632 -0.112 0.337 1.00 0.00 C ATOM 535 CE1 HIS A 38 -0.472 1.482 1.360 1.00 0.00 C ATOM 536 NE2 HIS A 38 -0.191 0.192 1.393 1.00 0.00 N ATOM 0 H HIS A 38 0.365 0.120 -3.348 1.00 0.00 H new ATOM 0 HA HIS A 38 0.212 2.762 -2.212 1.00 0.00 H new ATOM 0 HB2 HIS A 38 2.027 0.361 -1.973 1.00 0.00 H new ATOM 0 HB3 HIS A 38 2.530 1.901 -1.304 1.00 0.00 H new ATOM 0 HD2 HIS A 38 1.033 -1.086 0.097 1.00 0.00 H new ATOM 0 HE1 HIS A 38 -1.097 2.011 2.065 1.00 0.00 H new ATOM 0 HE2 HIS A 38 -0.530 -0.471 2.090 1.00 0.00 H new ATOM 545 N ARG A 39 2.235 2.142 -4.683 1.00 0.00 N ATOM 546 CA ARG A 39 3.158 2.746 -5.637 1.00 0.00 C ATOM 547 C ARG A 39 2.522 3.952 -6.320 1.00 0.00 C ATOM 548 O ARG A 39 3.181 4.965 -6.558 1.00 0.00 O ATOM 549 CB ARG A 39 3.586 1.718 -6.686 1.00 0.00 C ATOM 550 CG ARG A 39 4.444 0.596 -6.125 1.00 0.00 C ATOM 551 CD ARG A 39 4.731 -0.465 -7.176 1.00 0.00 C ATOM 552 NE ARG A 39 5.922 -0.151 -7.961 1.00 0.00 N ATOM 553 CZ ARG A 39 6.195 -0.706 -9.136 1.00 0.00 C ATOM 554 NH1 ARG A 39 5.366 -1.598 -9.660 1.00 0.00 N ATOM 555 NH2 ARG A 39 7.299 -0.369 -9.790 1.00 0.00 N ATOM 0 H ARG A 39 1.923 1.204 -4.933 1.00 0.00 H new ATOM 0 HA ARG A 39 4.038 3.083 -5.089 1.00 0.00 H new ATOM 0 HB2 ARG A 39 2.696 1.288 -7.145 1.00 0.00 H new ATOM 0 HB3 ARG A 39 4.139 2.226 -7.476 1.00 0.00 H new ATOM 0 HG2 ARG A 39 5.384 1.006 -5.754 1.00 0.00 H new ATOM 0 HG3 ARG A 39 3.937 0.140 -5.275 1.00 0.00 H new ATOM 0 HD2 ARG A 39 4.862 -1.431 -6.689 1.00 0.00 H new ATOM 0 HD3 ARG A 39 3.873 -0.558 -7.841 1.00 0.00 H new ATOM 0 HE ARG A 39 6.580 0.532 -7.586 1.00 0.00 H new ATOM 0 HH11 ARG A 39 4.516 -1.859 -9.160 1.00 0.00 H new ATOM 0 HH12 ARG A 39 5.578 -2.023 -10.563 1.00 0.00 H new ATOM 0 HH21 ARG A 39 7.939 0.317 -9.390 1.00 0.00 H new ATOM 0 HH22 ARG A 39 7.508 -0.796 -10.693 1.00 0.00 H new ATOM 569 N LYS A 40 1.236 3.837 -6.636 1.00 0.00 N ATOM 570 CA LYS A 40 0.509 4.917 -7.292 1.00 0.00 C ATOM 571 C LYS A 40 0.435 6.147 -6.393 1.00 0.00 C ATOM 572 O LYS A 40 0.769 7.255 -6.813 1.00 0.00 O ATOM 573 CB LYS A 40 -0.903 4.457 -7.662 1.00 0.00 C ATOM 574 CG LYS A 40 -0.948 3.557 -8.885 1.00 0.00 C ATOM 575 CD LYS A 40 -2.106 2.576 -8.812 1.00 0.00 C ATOM 576 CE LYS A 40 -2.216 1.748 -10.083 1.00 0.00 C ATOM 577 NZ LYS A 40 -3.619 1.329 -10.354 1.00 0.00 N ATOM 0 H LYS A 40 0.676 3.006 -6.448 1.00 0.00 H new ATOM 0 HA LYS A 40 1.047 5.185 -8.201 1.00 0.00 H new ATOM 0 HB2 LYS A 40 -1.337 3.926 -6.815 1.00 0.00 H new ATOM 0 HB3 LYS A 40 -1.526 5.333 -7.843 1.00 0.00 H new ATOM 0 HG2 LYS A 40 -1.042 4.167 -9.784 1.00 0.00 H new ATOM 0 HG3 LYS A 40 -0.010 3.009 -8.969 1.00 0.00 H new ATOM 0 HD2 LYS A 40 -1.971 1.915 -7.956 1.00 0.00 H new ATOM 0 HD3 LYS A 40 -3.036 3.121 -8.650 1.00 0.00 H new ATOM 0 HE2 LYS A 40 -1.841 2.327 -10.927 1.00 0.00 H new ATOM 0 HE3 LYS A 40 -1.584 0.864 -9.996 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 -3.651 0.767 -11.229 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 -3.969 0.755 -9.561 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 -4.218 2.172 -10.462 1.00 0.00 H new ATOM 591 N ALA A 41 -0.004 5.945 -5.155 1.00 0.00 N ATOM 592 CA ALA A 41 -0.118 7.037 -4.197 1.00 0.00 C ATOM 593 C ALA A 41 1.208 7.774 -4.044 1.00 0.00 C ATOM 594 O ALA A 41 1.285 8.986 -4.248 1.00 0.00 O ATOM 595 CB ALA A 41 -0.590 6.510 -2.850 1.00 0.00 C ATOM 0 H ALA A 41 -0.287 5.035 -4.792 1.00 0.00 H new ATOM 0 HA ALA A 41 -0.855 7.745 -4.576 1.00 0.00 H new ATOM 0 HB1 ALA A 41 -0.671 7.336 -2.144 1.00 0.00 H new ATOM 0 HB2 ALA A 41 -1.564 6.035 -2.966 1.00 0.00 H new ATOM 0 HB3 ALA A 41 0.127 5.780 -2.474 1.00 0.00 H new ATOM 601 N THR A 42 2.252 7.034 -3.681 1.00 0.00 N ATOM 602 CA THR A 42 3.575 7.618 -3.499 1.00 0.00 C ATOM 603 C THR A 42 3.937 8.535 -4.661 1.00 0.00 C ATOM 604 O THR A 42 4.194 9.725 -4.471 1.00 0.00 O ATOM 605 CB THR A 42 4.656 6.528 -3.364 1.00 0.00 C ATOM 606 OG1 THR A 42 4.462 5.520 -4.362 1.00 0.00 O ATOM 607 CG2 THR A 42 4.617 5.895 -1.982 1.00 0.00 C ATOM 0 H THR A 42 2.206 6.030 -3.508 1.00 0.00 H new ATOM 0 HA THR A 42 3.539 8.201 -2.578 1.00 0.00 H new ATOM 0 HB THR A 42 5.631 6.995 -3.504 1.00 0.00 H new ATOM 0 HG1 THR A 42 3.729 4.928 -4.091 1.00 0.00 H new ATOM 0 HG21 THR A 42 5.389 5.129 -1.911 1.00 0.00 H new ATOM 0 HG22 THR A 42 4.794 6.660 -1.226 1.00 0.00 H new ATOM 0 HG23 THR A 42 3.640 5.442 -1.817 1.00 0.00 H new ATOM 615 N THR A 43 3.954 7.976 -5.867 1.00 0.00 N ATOM 616 CA THR A 43 4.285 8.744 -7.061 1.00 0.00 C ATOM 617 C THR A 43 3.600 10.106 -7.046 1.00 0.00 C ATOM 618 O THR A 43 4.210 11.122 -7.379 1.00 0.00 O ATOM 619 CB THR A 43 3.879 7.993 -8.343 1.00 0.00 C ATOM 620 OG1 THR A 43 4.584 6.749 -8.426 1.00 0.00 O ATOM 621 CG2 THR A 43 4.171 8.831 -9.578 1.00 0.00 C ATOM 0 H THR A 43 3.742 6.994 -6.043 1.00 0.00 H new ATOM 0 HA THR A 43 5.366 8.883 -7.057 1.00 0.00 H new ATOM 0 HB THR A 43 2.807 7.801 -8.300 1.00 0.00 H new ATOM 0 HG1 THR A 43 4.170 6.097 -7.822 1.00 0.00 H new ATOM 0 HG21 THR A 43 3.876 8.279 -10.470 1.00 0.00 H new ATOM 0 HG22 THR A 43 3.610 9.764 -9.526 1.00 0.00 H new ATOM 0 HG23 THR A 43 5.237 9.052 -9.624 1.00 0.00 H new ATOM 629 N TYR A 44 2.330 10.120 -6.657 1.00 0.00 N ATOM 630 CA TYR A 44 1.562 11.358 -6.599 1.00 0.00 C ATOM 631 C TYR A 44 2.099 12.283 -5.512 1.00 0.00 C ATOM 632 O TYR A 44 2.431 13.441 -5.772 1.00 0.00 O ATOM 633 CB TYR A 44 0.085 11.055 -6.343 1.00 0.00 C ATOM 634 CG TYR A 44 -0.784 12.291 -6.270 1.00 0.00 C ATOM 635 CD1 TYR A 44 -0.708 13.274 -7.249 1.00 0.00 C ATOM 636 CD2 TYR A 44 -1.678 12.475 -5.224 1.00 0.00 C ATOM 637 CE1 TYR A 44 -1.499 14.406 -7.187 1.00 0.00 C ATOM 638 CE2 TYR A 44 -2.474 13.602 -5.154 1.00 0.00 C ATOM 639 CZ TYR A 44 -2.380 14.565 -6.138 1.00 0.00 C ATOM 640 OH TYR A 44 -3.170 15.690 -6.072 1.00 0.00 O ATOM 0 H TYR A 44 1.811 9.288 -6.377 1.00 0.00 H new ATOM 0 HA TYR A 44 1.661 11.862 -7.560 1.00 0.00 H new ATOM 0 HB2 TYR A 44 -0.287 10.406 -7.136 1.00 0.00 H new ATOM 0 HB3 TYR A 44 -0.007 10.501 -5.409 1.00 0.00 H new ATOM 0 HD1 TYR A 44 -0.020 13.152 -8.072 1.00 0.00 H new ATOM 0 HD2 TYR A 44 -1.753 11.724 -4.451 1.00 0.00 H new ATOM 0 HE1 TYR A 44 -1.427 15.161 -7.956 1.00 0.00 H new ATOM 0 HE2 TYR A 44 -3.166 13.729 -4.334 1.00 0.00 H new ATOM 0 HH TYR A 44 -3.735 15.647 -5.272 1.00 0.00 H new ATOM 650 N LEU A 45 2.184 11.764 -4.292 1.00 0.00 N ATOM 651 CA LEU A 45 2.682 12.542 -3.163 1.00 0.00 C ATOM 652 C LEU A 45 4.029 13.178 -3.491 1.00 0.00 C ATOM 653 O LEU A 45 4.210 14.386 -3.338 1.00 0.00 O ATOM 654 CB LEU A 45 2.813 11.654 -1.925 1.00 0.00 C ATOM 655 CG LEU A 45 1.541 11.461 -1.098 1.00 0.00 C ATOM 656 CD1 LEU A 45 1.749 10.389 -0.040 1.00 0.00 C ATOM 657 CD2 LEU A 45 1.120 12.774 -0.455 1.00 0.00 C ATOM 0 H LEU A 45 1.915 10.808 -4.059 1.00 0.00 H new ATOM 0 HA LEU A 45 1.966 13.338 -2.958 1.00 0.00 H new ATOM 0 HB2 LEU A 45 3.168 10.673 -2.242 1.00 0.00 H new ATOM 0 HB3 LEU A 45 3.582 12.078 -1.279 1.00 0.00 H new ATOM 0 HG LEU A 45 0.743 11.133 -1.764 1.00 0.00 H new ATOM 0 HD11 LEU A 45 0.833 10.266 0.538 1.00 0.00 H new ATOM 0 HD12 LEU A 45 2.003 9.445 -0.523 1.00 0.00 H new ATOM 0 HD13 LEU A 45 2.560 10.686 0.624 1.00 0.00 H new ATOM 0 HD21 LEU A 45 0.213 12.619 0.130 1.00 0.00 H new ATOM 0 HD22 LEU A 45 1.916 13.131 0.198 1.00 0.00 H new ATOM 0 HD23 LEU A 45 0.928 13.514 -1.232 1.00 0.00 H new ATOM 669 N SER A 46 4.970 12.357 -3.947 1.00 0.00 N ATOM 670 CA SER A 46 6.301 12.839 -4.296 1.00 0.00 C ATOM 671 C SER A 46 6.216 14.024 -5.253 1.00 0.00 C ATOM 672 O SER A 46 7.045 14.932 -5.208 1.00 0.00 O ATOM 673 CB SER A 46 7.123 11.716 -4.929 1.00 0.00 C ATOM 674 OG SER A 46 8.302 12.223 -5.531 1.00 0.00 O ATOM 0 H SER A 46 4.835 11.355 -4.083 1.00 0.00 H new ATOM 0 HA SER A 46 6.793 13.168 -3.381 1.00 0.00 H new ATOM 0 HB2 SER A 46 7.387 10.981 -4.168 1.00 0.00 H new ATOM 0 HB3 SER A 46 6.522 11.199 -5.677 1.00 0.00 H new ATOM 0 HG SER A 46 8.811 11.485 -5.927 1.00 0.00 H new ATOM 680 N GLU A 47 5.207 14.006 -6.119 1.00 0.00 N ATOM 681 CA GLU A 47 5.013 15.079 -7.088 1.00 0.00 C ATOM 682 C GLU A 47 4.524 16.351 -6.401 1.00 0.00 C ATOM 683 O GLU A 47 4.989 17.450 -6.704 1.00 0.00 O ATOM 684 CB GLU A 47 4.013 14.650 -8.164 1.00 0.00 C ATOM 685 CG GLU A 47 4.659 13.968 -9.358 1.00 0.00 C ATOM 686 CD GLU A 47 5.268 14.955 -10.335 1.00 0.00 C ATOM 687 OE1 GLU A 47 6.146 15.739 -9.917 1.00 0.00 O ATOM 688 OE2 GLU A 47 4.867 14.943 -11.517 1.00 0.00 O ATOM 0 H GLU A 47 4.512 13.261 -6.169 1.00 0.00 H new ATOM 0 HA GLU A 47 5.974 15.287 -7.558 1.00 0.00 H new ATOM 0 HB2 GLU A 47 3.283 13.973 -7.720 1.00 0.00 H new ATOM 0 HB3 GLU A 47 3.465 15.527 -8.509 1.00 0.00 H new ATOM 0 HG2 GLU A 47 5.433 13.286 -9.007 1.00 0.00 H new ATOM 0 HG3 GLU A 47 3.913 13.365 -9.875 1.00 0.00 H new ATOM 695 N ALA A 48 3.583 16.193 -5.476 1.00 0.00 N ATOM 696 CA ALA A 48 3.032 17.327 -4.746 1.00 0.00 C ATOM 697 C ALA A 48 4.135 18.275 -4.289 1.00 0.00 C ATOM 698 O ALA A 48 4.161 19.444 -4.674 1.00 0.00 O ATOM 699 CB ALA A 48 2.222 16.843 -3.552 1.00 0.00 C ATOM 0 H ALA A 48 3.187 15.290 -5.215 1.00 0.00 H new ATOM 0 HA ALA A 48 2.374 17.875 -5.420 1.00 0.00 H new ATOM 0 HB1 ALA A 48 1.816 17.701 -3.016 1.00 0.00 H new ATOM 0 HB2 ALA A 48 1.404 16.212 -3.899 1.00 0.00 H new ATOM 0 HB3 ALA A 48 2.865 16.269 -2.885 1.00 0.00 H new ATOM 705 N MET A 49 5.046 17.764 -3.467 1.00 0.00 N ATOM 706 CA MET A 49 6.152 18.566 -2.959 1.00 0.00 C ATOM 707 C MET A 49 6.978 19.142 -4.105 1.00 0.00 C ATOM 708 O MET A 49 7.482 20.262 -4.020 1.00 0.00 O ATOM 709 CB MET A 49 7.045 17.723 -2.046 1.00 0.00 C ATOM 710 CG MET A 49 7.509 16.423 -2.682 1.00 0.00 C ATOM 711 SD MET A 49 8.146 15.247 -1.472 1.00 0.00 S ATOM 712 CE MET A 49 6.829 15.261 -0.259 1.00 0.00 C ATOM 0 H MET A 49 5.040 16.798 -3.139 1.00 0.00 H new ATOM 0 HA MET A 49 5.734 19.392 -2.384 1.00 0.00 H new ATOM 0 HB2 MET A 49 7.918 18.311 -1.762 1.00 0.00 H new ATOM 0 HB3 MET A 49 6.501 17.496 -1.129 1.00 0.00 H new ATOM 0 HG2 MET A 49 6.677 15.969 -3.221 1.00 0.00 H new ATOM 0 HG3 MET A 49 8.285 16.639 -3.417 1.00 0.00 H new ATOM 0 HE1 MET A 49 6.774 14.288 0.230 1.00 0.00 H new ATOM 0 HE2 MET A 49 7.029 16.031 0.486 1.00 0.00 H new ATOM 0 HE3 MET A 49 5.881 15.473 -0.754 1.00 0.00 H new ATOM 722 N LYS A 50 7.112 18.369 -5.178 1.00 0.00 N ATOM 723 CA LYS A 50 7.875 18.802 -6.342 1.00 0.00 C ATOM 724 C LYS A 50 7.178 19.958 -7.051 1.00 0.00 C ATOM 725 O LYS A 50 7.731 20.559 -7.973 1.00 0.00 O ATOM 726 CB LYS A 50 8.067 17.635 -7.314 1.00 0.00 C ATOM 727 CG LYS A 50 9.146 16.657 -6.884 1.00 0.00 C ATOM 728 CD LYS A 50 9.187 15.438 -7.791 1.00 0.00 C ATOM 729 CE LYS A 50 9.900 15.741 -9.100 1.00 0.00 C ATOM 730 NZ LYS A 50 8.973 16.311 -10.117 1.00 0.00 N ATOM 0 H LYS A 50 6.702 17.439 -5.265 1.00 0.00 H new ATOM 0 HA LYS A 50 8.851 19.146 -5.998 1.00 0.00 H new ATOM 0 HB2 LYS A 50 7.123 17.100 -7.417 1.00 0.00 H new ATOM 0 HB3 LYS A 50 8.318 18.030 -8.298 1.00 0.00 H new ATOM 0 HG2 LYS A 50 10.116 17.155 -6.898 1.00 0.00 H new ATOM 0 HG3 LYS A 50 8.964 16.341 -5.857 1.00 0.00 H new ATOM 0 HD2 LYS A 50 9.694 14.620 -7.280 1.00 0.00 H new ATOM 0 HD3 LYS A 50 8.171 15.103 -7.998 1.00 0.00 H new ATOM 0 HE2 LYS A 50 10.714 16.443 -8.916 1.00 0.00 H new ATOM 0 HE3 LYS A 50 10.349 14.827 -9.489 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 9.203 15.922 -11.053 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 7.993 16.064 -9.871 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 9.074 17.346 -10.138 1.00 0.00 H new ATOM 744 N LEU A 51 5.961 20.266 -6.615 1.00 0.00 N ATOM 745 CA LEU A 51 5.188 21.352 -7.207 1.00 0.00 C ATOM 746 C LEU A 51 5.026 22.505 -6.222 1.00 0.00 C ATOM 747 O LEU A 51 5.469 23.625 -6.480 1.00 0.00 O ATOM 748 CB LEU A 51 3.814 20.846 -7.647 1.00 0.00 C ATOM 749 CG LEU A 51 3.171 21.584 -8.822 1.00 0.00 C ATOM 750 CD1 LEU A 51 3.891 21.252 -10.119 1.00 0.00 C ATOM 751 CD2 LEU A 51 1.693 21.235 -8.926 1.00 0.00 C ATOM 0 H LEU A 51 5.489 19.779 -5.854 1.00 0.00 H new ATOM 0 HA LEU A 51 5.730 21.717 -8.079 1.00 0.00 H new ATOM 0 HB2 LEU A 51 3.905 19.792 -7.912 1.00 0.00 H new ATOM 0 HB3 LEU A 51 3.138 20.903 -6.794 1.00 0.00 H new ATOM 0 HG LEU A 51 3.260 22.656 -8.645 1.00 0.00 H new ATOM 0 HD11 LEU A 51 3.420 21.786 -10.944 1.00 0.00 H new ATOM 0 HD12 LEU A 51 4.936 21.552 -10.042 1.00 0.00 H new ATOM 0 HD13 LEU A 51 3.834 20.179 -10.302 1.00 0.00 H new ATOM 0 HD21 LEU A 51 1.251 21.769 -9.767 1.00 0.00 H new ATOM 0 HD22 LEU A 51 1.583 20.161 -9.079 1.00 0.00 H new ATOM 0 HD23 LEU A 51 1.185 21.524 -8.006 1.00 0.00 H new ATOM 763 N THR A 52 4.391 22.224 -5.088 1.00 0.00 N ATOM 764 CA THR A 52 4.171 23.236 -4.063 1.00 0.00 C ATOM 765 C THR A 52 5.421 24.083 -3.851 1.00 0.00 C ATOM 766 O THR A 52 6.501 23.556 -3.586 1.00 0.00 O ATOM 767 CB THR A 52 3.763 22.599 -2.722 1.00 0.00 C ATOM 768 OG1 THR A 52 3.030 23.543 -1.933 1.00 0.00 O ATOM 769 CG2 THR A 52 4.987 22.128 -1.952 1.00 0.00 C ATOM 0 H THR A 52 4.020 21.303 -4.857 1.00 0.00 H new ATOM 0 HA THR A 52 3.359 23.872 -4.416 1.00 0.00 H new ATOM 0 HB THR A 52 3.132 21.736 -2.933 1.00 0.00 H new ATOM 0 HG1 THR A 52 2.509 23.067 -1.254 1.00 0.00 H new ATOM 0 HG21 THR A 52 4.674 21.682 -1.008 1.00 0.00 H new ATOM 0 HG22 THR A 52 5.526 21.387 -2.543 1.00 0.00 H new ATOM 0 HG23 THR A 52 5.640 22.977 -1.752 1.00 0.00 H new ATOM 777 N GLU A 53 5.266 25.398 -3.967 1.00 0.00 N ATOM 778 CA GLU A 53 6.383 26.318 -3.787 1.00 0.00 C ATOM 779 C GLU A 53 6.467 26.796 -2.340 1.00 0.00 C ATOM 780 O GLU A 53 7.057 27.837 -2.053 1.00 0.00 O ATOM 781 CB GLU A 53 6.241 27.518 -4.725 1.00 0.00 C ATOM 782 CG GLU A 53 5.408 28.649 -4.145 1.00 0.00 C ATOM 783 CD GLU A 53 4.706 29.464 -5.213 1.00 0.00 C ATOM 784 OE1 GLU A 53 3.738 28.949 -5.812 1.00 0.00 O ATOM 785 OE2 GLU A 53 5.124 30.616 -5.452 1.00 0.00 O ATOM 0 H GLU A 53 4.378 25.850 -4.185 1.00 0.00 H new ATOM 0 HA GLU A 53 7.302 25.784 -4.029 1.00 0.00 H new ATOM 0 HB2 GLU A 53 7.233 27.897 -4.969 1.00 0.00 H new ATOM 0 HB3 GLU A 53 5.788 27.187 -5.659 1.00 0.00 H new ATOM 0 HG2 GLU A 53 4.666 28.235 -3.463 1.00 0.00 H new ATOM 0 HG3 GLU A 53 6.051 29.304 -3.557 1.00 0.00 H new ATOM 792 N SER A 54 5.871 26.027 -1.434 1.00 0.00 N ATOM 793 CA SER A 54 5.874 26.374 -0.017 1.00 0.00 C ATOM 794 C SER A 54 6.650 25.340 0.793 1.00 0.00 C ATOM 795 O SER A 54 6.787 24.189 0.381 1.00 0.00 O ATOM 796 CB SER A 54 4.441 26.478 0.507 1.00 0.00 C ATOM 797 OG SER A 54 4.421 26.905 1.858 1.00 0.00 O ATOM 0 H SER A 54 5.380 25.161 -1.655 1.00 0.00 H new ATOM 0 HA SER A 54 6.365 27.341 0.094 1.00 0.00 H new ATOM 0 HB2 SER A 54 3.876 27.179 -0.107 1.00 0.00 H new ATOM 0 HB3 SER A 54 3.948 25.510 0.421 1.00 0.00 H new ATOM 0 HG SER A 54 3.493 26.965 2.168 1.00 0.00 H new ATOM 803 N GLU A 55 7.155 25.761 1.949 1.00 0.00 N ATOM 804 CA GLU A 55 7.918 24.871 2.817 1.00 0.00 C ATOM 805 C GLU A 55 6.987 24.000 3.656 1.00 0.00 C ATOM 806 O GLU A 55 6.941 22.782 3.487 1.00 0.00 O ATOM 807 CB GLU A 55 8.838 25.682 3.732 1.00 0.00 C ATOM 808 CG GLU A 55 9.851 24.834 4.482 1.00 0.00 C ATOM 809 CD GLU A 55 10.753 25.659 5.379 1.00 0.00 C ATOM 810 OE1 GLU A 55 10.319 26.745 5.819 1.00 0.00 O ATOM 811 OE2 GLU A 55 11.893 25.220 5.640 1.00 0.00 O ATOM 0 H GLU A 55 7.050 26.711 2.305 1.00 0.00 H new ATOM 0 HA GLU A 55 8.525 24.221 2.186 1.00 0.00 H new ATOM 0 HB2 GLU A 55 9.369 26.424 3.135 1.00 0.00 H new ATOM 0 HB3 GLU A 55 8.230 26.229 4.453 1.00 0.00 H new ATOM 0 HG2 GLU A 55 9.324 24.094 5.085 1.00 0.00 H new ATOM 0 HG3 GLU A 55 10.462 24.285 3.765 1.00 0.00 H new ATOM 818 N GLN A 56 6.249 24.635 4.561 1.00 0.00 N ATOM 819 CA GLN A 56 5.320 23.918 5.427 1.00 0.00 C ATOM 820 C GLN A 56 4.640 22.780 4.673 1.00 0.00 C ATOM 821 O GLN A 56 4.669 21.630 5.108 1.00 0.00 O ATOM 822 CB GLN A 56 4.268 24.877 5.986 1.00 0.00 C ATOM 823 CG GLN A 56 4.795 25.787 7.084 1.00 0.00 C ATOM 824 CD GLN A 56 5.074 25.043 8.375 1.00 0.00 C ATOM 825 OE1 GLN A 56 4.787 23.851 8.493 1.00 0.00 O ATOM 826 NE2 GLN A 56 5.638 25.743 9.352 1.00 0.00 N ATOM 0 H GLN A 56 6.276 25.643 4.714 1.00 0.00 H new ATOM 0 HA GLN A 56 5.888 23.492 6.254 1.00 0.00 H new ATOM 0 HB2 GLN A 56 3.879 25.490 5.173 1.00 0.00 H new ATOM 0 HB3 GLN A 56 3.431 24.298 6.376 1.00 0.00 H new ATOM 0 HG2 GLN A 56 5.711 26.270 6.742 1.00 0.00 H new ATOM 0 HG3 GLN A 56 4.070 26.578 7.274 1.00 0.00 H new ATOM 0 HE21 GLN A 56 5.859 26.729 9.211 1.00 0.00 H new ATOM 0 HE22 GLN A 56 5.850 25.295 10.243 1.00 0.00 H new ATOM 835 N ALA A 57 4.027 23.111 3.541 1.00 0.00 N ATOM 836 CA ALA A 57 3.341 22.117 2.726 1.00 0.00 C ATOM 837 C ALA A 57 4.249 20.928 2.428 1.00 0.00 C ATOM 838 O ALA A 57 3.895 19.780 2.698 1.00 0.00 O ATOM 839 CB ALA A 57 2.849 22.745 1.430 1.00 0.00 C ATOM 0 H ALA A 57 3.992 24.060 3.168 1.00 0.00 H new ATOM 0 HA ALA A 57 2.482 21.752 3.290 1.00 0.00 H new ATOM 0 HB1 ALA A 57 2.338 21.991 0.831 1.00 0.00 H new ATOM 0 HB2 ALA A 57 2.158 23.556 1.658 1.00 0.00 H new ATOM 0 HB3 ALA A 57 3.698 23.138 0.871 1.00 0.00 H new ATOM 845 N HIS A 58 5.422 21.211 1.870 1.00 0.00 N ATOM 846 CA HIS A 58 6.382 20.165 1.536 1.00 0.00 C ATOM 847 C HIS A 58 6.597 19.227 2.719 1.00 0.00 C ATOM 848 O HIS A 58 6.828 18.030 2.542 1.00 0.00 O ATOM 849 CB HIS A 58 7.714 20.783 1.111 1.00 0.00 C ATOM 850 CG HIS A 58 8.809 19.777 0.927 1.00 0.00 C ATOM 851 ND1 HIS A 58 9.351 19.055 1.970 1.00 0.00 N ATOM 852 CD2 HIS A 58 9.463 19.374 -0.187 1.00 0.00 C ATOM 853 CE1 HIS A 58 10.291 18.252 1.505 1.00 0.00 C ATOM 854 NE2 HIS A 58 10.378 18.426 0.198 1.00 0.00 N ATOM 0 H HIS A 58 5.730 22.156 1.640 1.00 0.00 H new ATOM 0 HA HIS A 58 5.977 19.586 0.706 1.00 0.00 H new ATOM 0 HB2 HIS A 58 7.571 21.327 0.178 1.00 0.00 H new ATOM 0 HB3 HIS A 58 8.023 21.511 1.861 1.00 0.00 H new ATOM 0 HD2 HIS A 58 9.296 19.732 -1.192 1.00 0.00 H new ATOM 0 HE1 HIS A 58 10.887 17.570 2.093 1.00 0.00 H new ATOM 0 HE2 HIS A 58 11.021 17.935 -0.424 1.00 0.00 H new ATOM 863 N LEU A 59 6.520 19.777 3.926 1.00 0.00 N ATOM 864 CA LEU A 59 6.706 18.989 5.139 1.00 0.00 C ATOM 865 C LEU A 59 5.576 17.980 5.313 1.00 0.00 C ATOM 866 O LEU A 59 5.803 16.771 5.307 1.00 0.00 O ATOM 867 CB LEU A 59 6.779 19.907 6.361 1.00 0.00 C ATOM 868 CG LEU A 59 7.668 21.143 6.220 1.00 0.00 C ATOM 869 CD1 LEU A 59 7.874 21.809 7.572 1.00 0.00 C ATOM 870 CD2 LEU A 59 9.005 20.770 5.598 1.00 0.00 C ATOM 0 H LEU A 59 6.330 20.766 4.090 1.00 0.00 H new ATOM 0 HA LEU A 59 7.644 18.442 5.046 1.00 0.00 H new ATOM 0 HB2 LEU A 59 5.769 20.237 6.604 1.00 0.00 H new ATOM 0 HB3 LEU A 59 7.136 19.322 7.209 1.00 0.00 H new ATOM 0 HG LEU A 59 7.169 21.853 5.560 1.00 0.00 H new ATOM 0 HD11 LEU A 59 8.509 22.687 7.452 1.00 0.00 H new ATOM 0 HD12 LEU A 59 6.909 22.112 7.979 1.00 0.00 H new ATOM 0 HD13 LEU A 59 8.351 21.106 8.255 1.00 0.00 H new ATOM 0 HD21 LEU A 59 9.625 21.662 5.505 1.00 0.00 H new ATOM 0 HD22 LEU A 59 9.510 20.041 6.232 1.00 0.00 H new ATOM 0 HD23 LEU A 59 8.839 20.339 4.611 1.00 0.00 H new ATOM 882 N SER A 60 4.356 18.487 5.466 1.00 0.00 N ATOM 883 CA SER A 60 3.190 17.630 5.643 1.00 0.00 C ATOM 884 C SER A 60 3.214 16.468 4.655 1.00 0.00 C ATOM 885 O SER A 60 2.603 15.425 4.890 1.00 0.00 O ATOM 886 CB SER A 60 1.904 18.440 5.464 1.00 0.00 C ATOM 887 OG SER A 60 1.885 19.564 6.327 1.00 0.00 O ATOM 0 H SER A 60 4.150 19.486 5.471 1.00 0.00 H new ATOM 0 HA SER A 60 3.218 17.224 6.654 1.00 0.00 H new ATOM 0 HB2 SER A 60 1.820 18.771 4.429 1.00 0.00 H new ATOM 0 HB3 SER A 60 1.040 17.807 5.667 1.00 0.00 H new ATOM 0 HG SER A 60 1.054 20.066 6.192 1.00 0.00 H new ATOM 893 N LEU A 61 3.925 16.655 3.549 1.00 0.00 N ATOM 894 CA LEU A 61 4.030 15.624 2.523 1.00 0.00 C ATOM 895 C LEU A 61 5.189 14.678 2.819 1.00 0.00 C ATOM 896 O LEU A 61 5.001 13.467 2.931 1.00 0.00 O ATOM 897 CB LEU A 61 4.218 16.263 1.146 1.00 0.00 C ATOM 898 CG LEU A 61 3.156 17.280 0.728 1.00 0.00 C ATOM 899 CD1 LEU A 61 3.623 18.072 -0.484 1.00 0.00 C ATOM 900 CD2 LEU A 61 1.835 16.583 0.436 1.00 0.00 C ATOM 0 H LEU A 61 4.438 17.512 3.340 1.00 0.00 H new ATOM 0 HA LEU A 61 3.104 15.048 2.526 1.00 0.00 H new ATOM 0 HB2 LEU A 61 5.191 16.754 1.125 1.00 0.00 H new ATOM 0 HB3 LEU A 61 4.246 15.469 0.400 1.00 0.00 H new ATOM 0 HG LEU A 61 3.002 17.975 1.553 1.00 0.00 H new ATOM 0 HD11 LEU A 61 2.854 18.791 -0.767 1.00 0.00 H new ATOM 0 HD12 LEU A 61 4.543 18.602 -0.240 1.00 0.00 H new ATOM 0 HD13 LEU A 61 3.807 17.391 -1.315 1.00 0.00 H new ATOM 0 HD21 LEU A 61 1.091 17.323 0.140 1.00 0.00 H new ATOM 0 HD22 LEU A 61 1.974 15.864 -0.372 1.00 0.00 H new ATOM 0 HD23 LEU A 61 1.493 16.062 1.330 1.00 0.00 H new ATOM 912 N GLU A 62 6.387 15.239 2.947 1.00 0.00 N ATOM 913 CA GLU A 62 7.576 14.445 3.232 1.00 0.00 C ATOM 914 C GLU A 62 7.316 13.466 4.374 1.00 0.00 C ATOM 915 O GLU A 62 7.991 12.444 4.496 1.00 0.00 O ATOM 916 CB GLU A 62 8.753 15.357 3.586 1.00 0.00 C ATOM 917 CG GLU A 62 8.858 15.667 5.069 1.00 0.00 C ATOM 918 CD GLU A 62 10.122 16.430 5.417 1.00 0.00 C ATOM 919 OE1 GLU A 62 10.110 17.675 5.319 1.00 0.00 O ATOM 920 OE2 GLU A 62 11.122 15.782 5.789 1.00 0.00 O ATOM 0 H GLU A 62 6.560 16.240 2.858 1.00 0.00 H new ATOM 0 HA GLU A 62 7.824 13.875 2.337 1.00 0.00 H new ATOM 0 HB2 GLU A 62 9.679 14.886 3.255 1.00 0.00 H new ATOM 0 HB3 GLU A 62 8.656 16.292 3.034 1.00 0.00 H new ATOM 0 HG2 GLU A 62 7.990 16.250 5.377 1.00 0.00 H new ATOM 0 HG3 GLU A 62 8.833 14.735 5.634 1.00 0.00 H new ATOM 927 N LEU A 63 6.333 13.788 5.208 1.00 0.00 N ATOM 928 CA LEU A 63 5.983 12.938 6.341 1.00 0.00 C ATOM 929 C LEU A 63 5.005 11.846 5.920 1.00 0.00 C ATOM 930 O LEU A 63 5.289 10.657 6.063 1.00 0.00 O ATOM 931 CB LEU A 63 5.374 13.779 7.464 1.00 0.00 C ATOM 932 CG LEU A 63 6.360 14.593 8.303 1.00 0.00 C ATOM 933 CD1 LEU A 63 5.620 15.615 9.153 1.00 0.00 C ATOM 934 CD2 LEU A 63 7.199 13.675 9.180 1.00 0.00 C ATOM 0 H LEU A 63 5.765 14.631 5.121 1.00 0.00 H new ATOM 0 HA LEU A 63 6.895 12.463 6.704 1.00 0.00 H new ATOM 0 HB2 LEU A 63 4.649 14.464 7.025 1.00 0.00 H new ATOM 0 HB3 LEU A 63 4.823 13.115 8.130 1.00 0.00 H new ATOM 0 HG LEU A 63 7.028 15.127 7.627 1.00 0.00 H new ATOM 0 HD11 LEU A 63 6.337 16.185 9.743 1.00 0.00 H new ATOM 0 HD12 LEU A 63 5.063 16.292 8.505 1.00 0.00 H new ATOM 0 HD13 LEU A 63 4.928 15.101 9.820 1.00 0.00 H new ATOM 0 HD21 LEU A 63 7.895 14.271 9.770 1.00 0.00 H new ATOM 0 HD22 LEU A 63 6.546 13.113 9.848 1.00 0.00 H new ATOM 0 HD23 LEU A 63 7.758 12.982 8.551 1.00 0.00 H new ATOM 946 N GLN A 64 3.854 12.258 5.399 1.00 0.00 N ATOM 947 CA GLN A 64 2.835 11.313 4.956 1.00 0.00 C ATOM 948 C GLN A 64 3.419 10.302 3.975 1.00 0.00 C ATOM 949 O GLN A 64 3.071 9.122 4.004 1.00 0.00 O ATOM 950 CB GLN A 64 1.668 12.058 4.305 1.00 0.00 C ATOM 951 CG GLN A 64 0.405 11.221 4.183 1.00 0.00 C ATOM 952 CD GLN A 64 -0.184 10.852 5.531 1.00 0.00 C ATOM 953 OE1 GLN A 64 0.005 9.738 6.019 1.00 0.00 O ATOM 954 NE2 GLN A 64 -0.901 11.788 6.140 1.00 0.00 N ATOM 0 H GLN A 64 3.604 13.239 5.273 1.00 0.00 H new ATOM 0 HA GLN A 64 2.471 10.774 5.830 1.00 0.00 H new ATOM 0 HB2 GLN A 64 1.447 12.951 4.889 1.00 0.00 H new ATOM 0 HB3 GLN A 64 1.970 12.393 3.312 1.00 0.00 H new ATOM 0 HG2 GLN A 64 -0.337 11.772 3.605 1.00 0.00 H new ATOM 0 HG3 GLN A 64 0.629 10.310 3.627 1.00 0.00 H new ATOM 0 HE21 GLN A 64 -1.032 12.698 5.698 1.00 0.00 H new ATOM 0 HE22 GLN A 64 -1.321 11.597 7.050 1.00 0.00 H new ATOM 963 N ARG A 65 4.309 10.773 3.108 1.00 0.00 N ATOM 964 CA ARG A 65 4.940 9.910 2.117 1.00 0.00 C ATOM 965 C ARG A 65 5.648 8.737 2.789 1.00 0.00 C ATOM 966 O ARG A 65 5.426 7.580 2.434 1.00 0.00 O ATOM 967 CB ARG A 65 5.939 10.709 1.277 1.00 0.00 C ATOM 968 CG ARG A 65 6.498 9.933 0.095 1.00 0.00 C ATOM 969 CD ARG A 65 7.042 10.866 -0.976 1.00 0.00 C ATOM 970 NE ARG A 65 8.338 11.428 -0.604 1.00 0.00 N ATOM 971 CZ ARG A 65 9.463 10.724 -0.574 1.00 0.00 C ATOM 972 NH1 ARG A 65 9.453 9.437 -0.893 1.00 0.00 N ATOM 973 NH2 ARG A 65 10.603 11.307 -0.226 1.00 0.00 N ATOM 0 H ARG A 65 4.609 11.747 3.072 1.00 0.00 H new ATOM 0 HA ARG A 65 4.160 9.516 1.465 1.00 0.00 H new ATOM 0 HB2 ARG A 65 5.452 11.612 0.910 1.00 0.00 H new ATOM 0 HB3 ARG A 65 6.764 11.028 1.914 1.00 0.00 H new ATOM 0 HG2 ARG A 65 7.291 9.268 0.437 1.00 0.00 H new ATOM 0 HG3 ARG A 65 5.716 9.304 -0.331 1.00 0.00 H new ATOM 0 HD2 ARG A 65 7.139 10.322 -1.916 1.00 0.00 H new ATOM 0 HD3 ARG A 65 6.332 11.675 -1.147 1.00 0.00 H new ATOM 0 HE ARG A 65 8.381 12.416 -0.353 1.00 0.00 H new ATOM 0 HH11 ARG A 65 8.579 8.985 -1.162 1.00 0.00 H new ATOM 0 HH12 ARG A 65 10.319 8.899 -0.869 1.00 0.00 H new ATOM 0 HH21 ARG A 65 10.616 12.297 0.019 1.00 0.00 H new ATOM 0 HH22 ARG A 65 11.467 10.765 -0.203 1.00 0.00 H new ATOM 987 N ASP A 66 6.500 9.045 3.761 1.00 0.00 N ATOM 988 CA ASP A 66 7.239 8.017 4.483 1.00 0.00 C ATOM 989 C ASP A 66 6.400 6.753 4.640 1.00 0.00 C ATOM 990 O ASP A 66 6.760 5.690 4.134 1.00 0.00 O ATOM 991 CB ASP A 66 7.664 8.535 5.858 1.00 0.00 C ATOM 992 CG ASP A 66 8.386 7.482 6.676 1.00 0.00 C ATOM 993 OD1 ASP A 66 9.355 6.890 6.158 1.00 0.00 O ATOM 994 OD2 ASP A 66 7.981 7.250 7.835 1.00 0.00 O ATOM 0 H ASP A 66 6.696 9.998 4.067 1.00 0.00 H new ATOM 0 HA ASP A 66 8.129 7.771 3.904 1.00 0.00 H new ATOM 0 HB2 ASP A 66 8.314 9.401 5.732 1.00 0.00 H new ATOM 0 HB3 ASP A 66 6.783 8.874 6.403 1.00 0.00 H new ATOM 999 N SER A 67 5.280 6.876 5.345 1.00 0.00 N ATOM 1000 CA SER A 67 4.392 5.742 5.573 1.00 0.00 C ATOM 1001 C SER A 67 4.035 5.059 4.256 1.00 0.00 C ATOM 1002 O SER A 67 4.281 3.865 4.076 1.00 0.00 O ATOM 1003 CB SER A 67 3.118 6.200 6.285 1.00 0.00 C ATOM 1004 OG SER A 67 3.423 7.008 7.408 1.00 0.00 O ATOM 0 H SER A 67 4.966 7.749 5.768 1.00 0.00 H new ATOM 0 HA SER A 67 4.914 5.024 6.205 1.00 0.00 H new ATOM 0 HB2 SER A 67 2.491 6.759 5.591 1.00 0.00 H new ATOM 0 HB3 SER A 67 2.544 5.330 6.604 1.00 0.00 H new ATOM 0 HG SER A 67 2.592 7.289 7.844 1.00 0.00 H new ATOM 1010 N HIS A 68 3.452 5.824 3.338 1.00 0.00 N ATOM 1011 CA HIS A 68 3.061 5.294 2.037 1.00 0.00 C ATOM 1012 C HIS A 68 4.094 4.294 1.525 1.00 0.00 C ATOM 1013 O HIS A 68 3.767 3.388 0.759 1.00 0.00 O ATOM 1014 CB HIS A 68 2.891 6.431 1.029 1.00 0.00 C ATOM 1015 CG HIS A 68 1.530 7.054 1.054 1.00 0.00 C ATOM 1016 ND1 HIS A 68 0.420 6.461 0.489 1.00 0.00 N ATOM 1017 CD2 HIS A 68 1.102 8.226 1.581 1.00 0.00 C ATOM 1018 CE1 HIS A 68 -0.631 7.242 0.666 1.00 0.00 C ATOM 1019 NE2 HIS A 68 -0.245 8.318 1.326 1.00 0.00 N ATOM 0 H HIS A 68 3.240 6.813 3.471 1.00 0.00 H new ATOM 0 HA HIS A 68 2.108 4.778 2.154 1.00 0.00 H new ATOM 0 HB2 HIS A 68 3.637 7.199 1.231 1.00 0.00 H new ATOM 0 HB3 HIS A 68 3.089 6.050 0.027 1.00 0.00 H new ATOM 0 HD1 HIS A 68 0.412 5.561 0.010 1.00 0.00 H new ATOM 0 HD2 HIS A 68 1.706 8.952 2.104 1.00 0.00 H new ATOM 0 HE1 HIS A 68 -1.636 7.035 0.328 1.00 0.00 H new ATOM 1028 N MET A 69 5.340 4.467 1.953 1.00 0.00 N ATOM 1029 CA MET A 69 6.420 3.579 1.537 1.00 0.00 C ATOM 1030 C MET A 69 6.669 2.498 2.584 1.00 0.00 C ATOM 1031 O MET A 69 6.910 1.338 2.250 1.00 0.00 O ATOM 1032 CB MET A 69 7.702 4.378 1.297 1.00 0.00 C ATOM 1033 CG MET A 69 7.710 5.132 -0.023 1.00 0.00 C ATOM 1034 SD MET A 69 8.442 4.176 -1.365 1.00 0.00 S ATOM 1035 CE MET A 69 7.774 2.549 -1.024 1.00 0.00 C ATOM 0 H MET A 69 5.627 5.213 2.587 1.00 0.00 H new ATOM 0 HA MET A 69 6.122 3.096 0.606 1.00 0.00 H new ATOM 0 HB2 MET A 69 7.836 5.089 2.113 1.00 0.00 H new ATOM 0 HB3 MET A 69 8.554 3.699 1.323 1.00 0.00 H new ATOM 0 HG2 MET A 69 6.688 5.401 -0.289 1.00 0.00 H new ATOM 0 HG3 MET A 69 8.263 6.063 0.098 1.00 0.00 H new ATOM 0 HE1 MET A 69 8.232 1.820 -1.693 1.00 0.00 H new ATOM 0 HE2 MET A 69 7.987 2.277 0.010 1.00 0.00 H new ATOM 0 HE3 MET A 69 6.695 2.558 -1.181 1.00 0.00 H new ATOM 1045 N LYS A 70 6.610 2.887 3.854 1.00 0.00 N ATOM 1046 CA LYS A 70 6.828 1.951 4.951 1.00 0.00 C ATOM 1047 C LYS A 70 5.917 0.736 4.820 1.00 0.00 C ATOM 1048 O LYS A 70 6.317 -0.387 5.124 1.00 0.00 O ATOM 1049 CB LYS A 70 6.583 2.643 6.294 1.00 0.00 C ATOM 1050 CG LYS A 70 5.150 2.530 6.784 1.00 0.00 C ATOM 1051 CD LYS A 70 4.994 3.094 8.186 1.00 0.00 C ATOM 1052 CE LYS A 70 5.411 2.083 9.244 1.00 0.00 C ATOM 1053 NZ LYS A 70 5.560 2.713 10.585 1.00 0.00 N ATOM 0 H LYS A 70 6.413 3.844 4.148 1.00 0.00 H new ATOM 0 HA LYS A 70 7.863 1.612 4.906 1.00 0.00 H new ATOM 0 HB2 LYS A 70 7.249 2.212 7.042 1.00 0.00 H new ATOM 0 HB3 LYS A 70 6.845 3.697 6.203 1.00 0.00 H new ATOM 0 HG2 LYS A 70 4.488 3.062 6.101 1.00 0.00 H new ATOM 0 HG3 LYS A 70 4.843 1.484 6.775 1.00 0.00 H new ATOM 0 HD2 LYS A 70 5.598 3.996 8.286 1.00 0.00 H new ATOM 0 HD3 LYS A 70 3.956 3.385 8.349 1.00 0.00 H new ATOM 0 HE2 LYS A 70 4.669 1.286 9.297 1.00 0.00 H new ATOM 0 HE3 LYS A 70 6.354 1.621 8.953 1.00 0.00 H new ATOM 0 HZ1 LYS A 70 5.845 1.992 11.278 1.00 0.00 H new ATOM 0 HZ2 LYS A 70 6.286 3.456 10.541 1.00 0.00 H new ATOM 0 HZ3 LYS A 70 4.653 3.132 10.874 1.00 0.00 H new ATOM 1067 N GLN A 71 4.690 0.969 4.363 1.00 0.00 N ATOM 1068 CA GLN A 71 3.723 -0.109 4.191 1.00 0.00 C ATOM 1069 C GLN A 71 4.121 -1.018 3.034 1.00 0.00 C ATOM 1070 O GLN A 71 4.150 -2.242 3.173 1.00 0.00 O ATOM 1071 CB GLN A 71 2.326 0.466 3.947 1.00 0.00 C ATOM 1072 CG GLN A 71 1.596 0.854 5.222 1.00 0.00 C ATOM 1073 CD GLN A 71 1.661 -0.227 6.284 1.00 0.00 C ATOM 1074 OE1 GLN A 71 2.057 0.027 7.422 1.00 0.00 O ATOM 1075 NE2 GLN A 71 1.271 -1.442 5.916 1.00 0.00 N ATOM 0 H GLN A 71 4.343 1.893 4.106 1.00 0.00 H new ATOM 0 HA GLN A 71 3.710 -0.702 5.106 1.00 0.00 H new ATOM 0 HB2 GLN A 71 2.410 1.343 3.305 1.00 0.00 H new ATOM 0 HB3 GLN A 71 1.729 -0.268 3.406 1.00 0.00 H new ATOM 0 HG2 GLN A 71 2.028 1.773 5.618 1.00 0.00 H new ATOM 0 HG3 GLN A 71 0.553 1.066 4.989 1.00 0.00 H new ATOM 0 HE21 GLN A 71 0.950 -1.607 4.962 1.00 0.00 H new ATOM 0 HE22 GLN A 71 1.292 -2.210 6.587 1.00 0.00 H new ATOM 1084 N LEU A 72 4.426 -0.413 1.891 1.00 0.00 N ATOM 1085 CA LEU A 72 4.823 -1.169 0.708 1.00 0.00 C ATOM 1086 C LEU A 72 5.868 -2.223 1.059 1.00 0.00 C ATOM 1087 O LEU A 72 5.677 -3.412 0.801 1.00 0.00 O ATOM 1088 CB LEU A 72 5.373 -0.226 -0.363 1.00 0.00 C ATOM 1089 CG LEU A 72 6.126 -0.887 -1.518 1.00 0.00 C ATOM 1090 CD1 LEU A 72 5.324 -2.050 -2.081 1.00 0.00 C ATOM 1091 CD2 LEU A 72 6.432 0.130 -2.608 1.00 0.00 C ATOM 0 H LEU A 72 4.406 0.598 1.758 1.00 0.00 H new ATOM 0 HA LEU A 72 3.940 -1.676 0.319 1.00 0.00 H new ATOM 0 HB2 LEU A 72 4.542 0.345 -0.777 1.00 0.00 H new ATOM 0 HB3 LEU A 72 6.041 0.488 0.119 1.00 0.00 H new ATOM 0 HG LEU A 72 7.071 -1.274 -1.136 1.00 0.00 H new ATOM 0 HD11 LEU A 72 5.875 -2.508 -2.902 1.00 0.00 H new ATOM 0 HD12 LEU A 72 5.157 -2.790 -1.298 1.00 0.00 H new ATOM 0 HD13 LEU A 72 4.364 -1.686 -2.447 1.00 0.00 H new ATOM 0 HD21 LEU A 72 6.968 -0.359 -3.422 1.00 0.00 H new ATOM 0 HD22 LEU A 72 5.500 0.548 -2.987 1.00 0.00 H new ATOM 0 HD23 LEU A 72 7.048 0.930 -2.197 1.00 0.00 H new ATOM 1103 N LEU A 73 6.971 -1.780 1.652 1.00 0.00 N ATOM 1104 CA LEU A 73 8.046 -2.685 2.042 1.00 0.00 C ATOM 1105 C LEU A 73 7.545 -3.730 3.034 1.00 0.00 C ATOM 1106 O LEU A 73 8.045 -4.855 3.072 1.00 0.00 O ATOM 1107 CB LEU A 73 9.205 -1.897 2.656 1.00 0.00 C ATOM 1108 CG LEU A 73 9.554 -0.575 1.972 1.00 0.00 C ATOM 1109 CD1 LEU A 73 10.789 0.044 2.607 1.00 0.00 C ATOM 1110 CD2 LEU A 73 9.768 -0.786 0.480 1.00 0.00 C ATOM 0 H LEU A 73 7.144 -0.799 1.873 1.00 0.00 H new ATOM 0 HA LEU A 73 8.398 -3.199 1.147 1.00 0.00 H new ATOM 0 HB2 LEU A 73 8.966 -1.691 3.699 1.00 0.00 H new ATOM 0 HB3 LEU A 73 10.092 -2.531 2.651 1.00 0.00 H new ATOM 0 HG LEU A 73 8.719 0.112 2.105 1.00 0.00 H new ATOM 0 HD11 LEU A 73 11.023 0.984 2.107 1.00 0.00 H new ATOM 0 HD12 LEU A 73 10.599 0.232 3.664 1.00 0.00 H new ATOM 0 HD13 LEU A 73 11.632 -0.640 2.506 1.00 0.00 H new ATOM 0 HD21 LEU A 73 10.015 0.166 0.010 1.00 0.00 H new ATOM 0 HD22 LEU A 73 10.585 -1.490 0.326 1.00 0.00 H new ATOM 0 HD23 LEU A 73 8.857 -1.185 0.034 1.00 0.00 H new ATOM 1122 N LEU A 74 6.554 -3.352 3.834 1.00 0.00 N ATOM 1123 CA LEU A 74 5.983 -4.257 4.825 1.00 0.00 C ATOM 1124 C LEU A 74 5.090 -5.300 4.160 1.00 0.00 C ATOM 1125 O LEU A 74 4.993 -6.436 4.625 1.00 0.00 O ATOM 1126 CB LEU A 74 5.181 -3.469 5.862 1.00 0.00 C ATOM 1127 CG LEU A 74 5.964 -2.966 7.076 1.00 0.00 C ATOM 1128 CD1 LEU A 74 5.109 -2.024 7.909 1.00 0.00 C ATOM 1129 CD2 LEU A 74 6.449 -4.136 7.919 1.00 0.00 C ATOM 0 H LEU A 74 6.129 -2.425 3.816 1.00 0.00 H new ATOM 0 HA LEU A 74 6.803 -4.773 5.324 1.00 0.00 H new ATOM 0 HB2 LEU A 74 4.728 -2.611 5.366 1.00 0.00 H new ATOM 0 HB3 LEU A 74 4.365 -4.099 6.217 1.00 0.00 H new ATOM 0 HG LEU A 74 6.835 -2.415 6.721 1.00 0.00 H new ATOM 0 HD11 LEU A 74 5.682 -1.676 8.768 1.00 0.00 H new ATOM 0 HD12 LEU A 74 4.811 -1.169 7.301 1.00 0.00 H new ATOM 0 HD13 LEU A 74 4.219 -2.550 8.255 1.00 0.00 H new ATOM 0 HD21 LEU A 74 7.004 -3.760 8.778 1.00 0.00 H new ATOM 0 HD22 LEU A 74 5.593 -4.715 8.265 1.00 0.00 H new ATOM 0 HD23 LEU A 74 7.098 -4.773 7.318 1.00 0.00 H new ATOM 1141 N ILE A 75 4.442 -4.906 3.069 1.00 0.00 N ATOM 1142 CA ILE A 75 3.560 -5.808 2.338 1.00 0.00 C ATOM 1143 C ILE A 75 4.360 -6.793 1.492 1.00 0.00 C ATOM 1144 O ILE A 75 4.096 -7.995 1.507 1.00 0.00 O ATOM 1145 CB ILE A 75 2.592 -5.032 1.425 1.00 0.00 C ATOM 1146 CG1 ILE A 75 1.731 -4.076 2.254 1.00 0.00 C ATOM 1147 CG2 ILE A 75 1.717 -5.996 0.639 1.00 0.00 C ATOM 1148 CD1 ILE A 75 0.942 -3.094 1.417 1.00 0.00 C ATOM 0 H ILE A 75 4.511 -3.969 2.672 1.00 0.00 H new ATOM 0 HA ILE A 75 2.983 -6.357 3.082 1.00 0.00 H new ATOM 0 HB ILE A 75 3.176 -4.444 0.717 1.00 0.00 H new ATOM 0 HG12 ILE A 75 1.040 -4.658 2.864 1.00 0.00 H new ATOM 0 HG13 ILE A 75 2.373 -3.523 2.939 1.00 0.00 H new ATOM 0 HG21 ILE A 75 1.039 -5.432 -0.001 1.00 0.00 H new ATOM 0 HG22 ILE A 75 2.346 -6.639 0.024 1.00 0.00 H new ATOM 0 HG23 ILE A 75 1.138 -6.608 1.330 1.00 0.00 H new ATOM 0 HD11 ILE A 75 0.355 -2.448 2.070 1.00 0.00 H new ATOM 0 HD12 ILE A 75 1.628 -2.486 0.827 1.00 0.00 H new ATOM 0 HD13 ILE A 75 0.274 -3.639 0.750 1.00 0.00 H new ATOM 1160 N GLN A 76 5.338 -6.274 0.756 1.00 0.00 N ATOM 1161 CA GLN A 76 6.177 -7.109 -0.096 1.00 0.00 C ATOM 1162 C GLN A 76 6.657 -8.345 0.657 1.00 0.00 C ATOM 1163 O GLN A 76 6.496 -9.471 0.186 1.00 0.00 O ATOM 1164 CB GLN A 76 7.377 -6.309 -0.606 1.00 0.00 C ATOM 1165 CG GLN A 76 7.083 -5.505 -1.862 1.00 0.00 C ATOM 1166 CD GLN A 76 8.342 -5.081 -2.591 1.00 0.00 C ATOM 1167 OE1 GLN A 76 8.946 -5.867 -3.321 1.00 0.00 O ATOM 1168 NE2 GLN A 76 8.747 -3.830 -2.397 1.00 0.00 N ATOM 0 H GLN A 76 5.569 -5.281 0.733 1.00 0.00 H new ATOM 0 HA GLN A 76 5.578 -7.435 -0.947 1.00 0.00 H new ATOM 0 HB2 GLN A 76 7.711 -5.631 0.179 1.00 0.00 H new ATOM 0 HB3 GLN A 76 8.201 -6.994 -0.808 1.00 0.00 H new ATOM 0 HG2 GLN A 76 6.462 -6.099 -2.532 1.00 0.00 H new ATOM 0 HG3 GLN A 76 6.506 -4.619 -1.595 1.00 0.00 H new ATOM 0 HE21 GLN A 76 8.216 -3.212 -1.783 1.00 0.00 H new ATOM 0 HE22 GLN A 76 9.588 -3.488 -2.862 1.00 0.00 H new ATOM 1177 N GLU A 77 7.248 -8.127 1.827 1.00 0.00 N ATOM 1178 CA GLU A 77 7.752 -9.225 2.644 1.00 0.00 C ATOM 1179 C GLU A 77 6.619 -10.158 3.062 1.00 0.00 C ATOM 1180 O GLU A 77 6.679 -11.366 2.834 1.00 0.00 O ATOM 1181 CB GLU A 77 8.465 -8.682 3.884 1.00 0.00 C ATOM 1182 CG GLU A 77 7.568 -7.849 4.785 1.00 0.00 C ATOM 1183 CD GLU A 77 8.347 -7.091 5.842 1.00 0.00 C ATOM 1184 OE1 GLU A 77 9.377 -6.476 5.495 1.00 0.00 O ATOM 1185 OE2 GLU A 77 7.926 -7.112 7.018 1.00 0.00 O ATOM 0 H GLU A 77 7.390 -7.201 2.231 1.00 0.00 H new ATOM 0 HA GLU A 77 8.463 -9.793 2.044 1.00 0.00 H new ATOM 0 HB2 GLU A 77 8.867 -9.518 4.457 1.00 0.00 H new ATOM 0 HB3 GLU A 77 9.314 -8.075 3.568 1.00 0.00 H new ATOM 0 HG2 GLU A 77 7.005 -7.141 4.177 1.00 0.00 H new ATOM 0 HG3 GLU A 77 6.842 -8.500 5.271 1.00 0.00 H new ATOM 1192 N ARG A 78 5.588 -9.587 3.676 1.00 0.00 N ATOM 1193 CA ARG A 78 4.441 -10.367 4.128 1.00 0.00 C ATOM 1194 C ARG A 78 3.857 -11.188 2.983 1.00 0.00 C ATOM 1195 O ARG A 78 3.069 -12.108 3.205 1.00 0.00 O ATOM 1196 CB ARG A 78 3.368 -9.445 4.709 1.00 0.00 C ATOM 1197 CG ARG A 78 3.750 -8.831 6.046 1.00 0.00 C ATOM 1198 CD ARG A 78 3.546 -9.813 7.188 1.00 0.00 C ATOM 1199 NE ARG A 78 2.133 -9.991 7.512 1.00 0.00 N ATOM 1200 CZ ARG A 78 1.659 -11.033 8.185 1.00 0.00 C ATOM 1201 NH1 ARG A 78 2.480 -11.987 8.602 1.00 0.00 N ATOM 1202 NH2 ARG A 78 0.360 -11.124 8.441 1.00 0.00 N ATOM 0 H ARG A 78 5.523 -8.588 3.872 1.00 0.00 H new ATOM 0 HA ARG A 78 4.782 -11.051 4.905 1.00 0.00 H new ATOM 0 HB2 ARG A 78 3.164 -8.645 3.997 1.00 0.00 H new ATOM 0 HB3 ARG A 78 2.443 -10.009 4.829 1.00 0.00 H new ATOM 0 HG2 ARG A 78 4.793 -8.515 6.018 1.00 0.00 H new ATOM 0 HG3 ARG A 78 3.151 -7.937 6.222 1.00 0.00 H new ATOM 0 HD2 ARG A 78 3.980 -10.776 6.920 1.00 0.00 H new ATOM 0 HD3 ARG A 78 4.078 -9.458 8.071 1.00 0.00 H new ATOM 0 HE ARG A 78 1.474 -9.276 7.204 1.00 0.00 H new ATOM 0 HH11 ARG A 78 3.479 -11.922 8.406 1.00 0.00 H new ATOM 0 HH12 ARG A 78 2.113 -12.786 9.119 1.00 0.00 H new ATOM 0 HH21 ARG A 78 -0.275 -10.393 8.121 1.00 0.00 H new ATOM 0 HH22 ARG A 78 -0.003 -11.925 8.958 1.00 0.00 H new ATOM 1216 N TRP A 79 4.247 -10.850 1.760 1.00 0.00 N ATOM 1217 CA TRP A 79 3.761 -11.555 0.579 1.00 0.00 C ATOM 1218 C TRP A 79 4.678 -12.722 0.227 1.00 0.00 C ATOM 1219 O TRP A 79 4.214 -13.828 -0.050 1.00 0.00 O ATOM 1220 CB TRP A 79 3.657 -10.596 -0.607 1.00 0.00 C ATOM 1221 CG TRP A 79 3.080 -11.231 -1.836 1.00 0.00 C ATOM 1222 CD1 TRP A 79 2.209 -12.282 -1.883 1.00 0.00 C ATOM 1223 CD2 TRP A 79 3.333 -10.856 -3.194 1.00 0.00 C ATOM 1224 NE1 TRP A 79 1.907 -12.584 -3.189 1.00 0.00 N ATOM 1225 CE2 TRP A 79 2.583 -11.723 -4.012 1.00 0.00 C ATOM 1226 CE3 TRP A 79 4.120 -9.872 -3.799 1.00 0.00 C ATOM 1227 CZ2 TRP A 79 2.598 -11.634 -5.402 1.00 0.00 C ATOM 1228 CZ3 TRP A 79 4.134 -9.785 -5.178 1.00 0.00 C ATOM 1229 CH2 TRP A 79 3.377 -10.661 -5.967 1.00 0.00 C ATOM 0 H TRP A 79 4.899 -10.092 1.559 1.00 0.00 H new ATOM 0 HA TRP A 79 2.770 -11.950 0.804 1.00 0.00 H new ATOM 0 HB2 TRP A 79 3.039 -9.744 -0.323 1.00 0.00 H new ATOM 0 HB3 TRP A 79 4.649 -10.208 -0.839 1.00 0.00 H new ATOM 0 HD1 TRP A 79 1.816 -12.800 -1.021 1.00 0.00 H new ATOM 0 HE1 TRP A 79 1.281 -13.329 -3.496 1.00 0.00 H new ATOM 0 HE3 TRP A 79 4.707 -9.192 -3.199 1.00 0.00 H new ATOM 0 HZ2 TRP A 79 2.016 -12.309 -6.012 1.00 0.00 H new ATOM 0 HZ3 TRP A 79 4.739 -9.029 -5.656 1.00 0.00 H new ATOM 0 HH2 TRP A 79 3.409 -10.567 -7.042 1.00 0.00 H new ATOM 1240 N LYS A 80 5.982 -12.468 0.238 1.00 0.00 N ATOM 1241 CA LYS A 80 6.965 -13.497 -0.079 1.00 0.00 C ATOM 1242 C LYS A 80 6.784 -14.718 0.817 1.00 0.00 C ATOM 1243 O LYS A 80 6.868 -15.856 0.357 1.00 0.00 O ATOM 1244 CB LYS A 80 8.383 -12.943 0.077 1.00 0.00 C ATOM 1245 CG LYS A 80 8.963 -13.139 1.467 1.00 0.00 C ATOM 1246 CD LYS A 80 10.313 -12.456 1.609 1.00 0.00 C ATOM 1247 CE LYS A 80 10.950 -12.755 2.958 1.00 0.00 C ATOM 1248 NZ LYS A 80 12.325 -12.194 3.059 1.00 0.00 N ATOM 0 H LYS A 80 6.383 -11.558 0.463 1.00 0.00 H new ATOM 0 HA LYS A 80 6.812 -13.802 -1.114 1.00 0.00 H new ATOM 0 HB2 LYS A 80 9.035 -13.426 -0.651 1.00 0.00 H new ATOM 0 HB3 LYS A 80 8.376 -11.879 -0.158 1.00 0.00 H new ATOM 0 HG2 LYS A 80 8.272 -12.740 2.210 1.00 0.00 H new ATOM 0 HG3 LYS A 80 9.070 -14.204 1.671 1.00 0.00 H new ATOM 0 HD2 LYS A 80 10.976 -12.789 0.811 1.00 0.00 H new ATOM 0 HD3 LYS A 80 10.191 -11.379 1.494 1.00 0.00 H new ATOM 0 HE2 LYS A 80 10.329 -12.340 3.752 1.00 0.00 H new ATOM 0 HE3 LYS A 80 10.986 -13.834 3.112 1.00 0.00 H new ATOM 0 HZ1 LYS A 80 12.724 -12.419 3.993 1.00 0.00 H new ATOM 0 HZ2 LYS A 80 12.924 -12.608 2.317 1.00 0.00 H new ATOM 0 HZ3 LYS A 80 12.289 -11.162 2.938 1.00 0.00 H new ATOM 1262 N ARG A 81 6.533 -14.472 2.099 1.00 0.00 N ATOM 1263 CA ARG A 81 6.339 -15.552 3.060 1.00 0.00 C ATOM 1264 C ARG A 81 5.290 -16.542 2.561 1.00 0.00 C ATOM 1265 O ARG A 81 5.473 -17.755 2.657 1.00 0.00 O ATOM 1266 CB ARG A 81 5.917 -14.986 4.417 1.00 0.00 C ATOM 1267 CG ARG A 81 7.064 -14.375 5.205 1.00 0.00 C ATOM 1268 CD ARG A 81 7.173 -12.878 4.960 1.00 0.00 C ATOM 1269 NE ARG A 81 7.688 -12.168 6.128 1.00 0.00 N ATOM 1270 CZ ARG A 81 7.037 -12.085 7.283 1.00 0.00 C ATOM 1271 NH1 ARG A 81 5.853 -12.665 7.424 1.00 0.00 N ATOM 1272 NH2 ARG A 81 7.570 -11.421 8.300 1.00 0.00 N ATOM 0 H ARG A 81 6.459 -13.535 2.496 1.00 0.00 H new ATOM 0 HA ARG A 81 7.286 -16.079 3.173 1.00 0.00 H new ATOM 0 HB2 ARG A 81 5.149 -14.228 4.262 1.00 0.00 H new ATOM 0 HB3 ARG A 81 5.464 -15.782 5.008 1.00 0.00 H new ATOM 0 HG2 ARG A 81 6.916 -14.561 6.269 1.00 0.00 H new ATOM 0 HG3 ARG A 81 7.999 -14.860 4.924 1.00 0.00 H new ATOM 0 HD2 ARG A 81 7.828 -12.697 4.108 1.00 0.00 H new ATOM 0 HD3 ARG A 81 6.192 -12.481 4.698 1.00 0.00 H new ATOM 0 HE ARG A 81 8.597 -11.711 6.053 1.00 0.00 H new ATOM 0 HH11 ARG A 81 5.440 -13.177 6.644 1.00 0.00 H new ATOM 0 HH12 ARG A 81 5.356 -12.600 8.312 1.00 0.00 H new ATOM 0 HH21 ARG A 81 8.481 -10.973 8.196 1.00 0.00 H new ATOM 0 HH22 ARG A 81 7.069 -11.358 9.186 1.00 0.00 H new