USER MOD reduce.3.24.130724 H: found=0, std=0, add=389, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 388 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 24 TYR OH : rot -84:sc= 0.517 USER MOD Set 1.2: A 26 ASN :FLIP amide:sc= -0.0129 F(o=0.41,f=0.98) USER MOD Set 1.3: A 33 GLN : amide:sc= 0.473 K(o=0.98,f=-0.086) USER MOD Set 2.1: A 8 ASN : amide:sc= -0.842 K(o=-0.074,f=-2.6!) USER MOD Set 2.2: A 27 SER OG : rot 114:sc= 0.768 USER MOD Single : A 5 THR OG1 : rot -44:sc= 1.11 USER MOD Single : A 13 THR OG1 : rot 180:sc= 0.0619 USER MOD Single : A 17 ASN : amide:sc= -0.553 K(o=-0.55,f=-5.1!) USER MOD Single : A 25 TYR OH : rot 177:sc= -2.54 USER MOD Single : A 28 HIS : no HD1:sc= -0.342 X(o=-0.34,f=-0.072) USER MOD Single : A 30 HIS : no HD1:sc= -0.13 X(o=-0.13,f=0) USER MOD Single : A 31 LYS NZ :NH3+ 166:sc= 0 (180deg=-0.249) USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 ASN : amide:sc= -0.903 K(o=-0.9,f=-11!) USER MOD Single : A 37 TYR OH : rot 180:sc= -0.635 USER MOD Single : A 43 ASN : amide:sc= -1.64 K(o=-1.6,f=-5.2!) USER MOD Single : A 45 ASN : amide:sc= -4.04 K(o=-4,f=-10!) USER MOD Single : A 46 ASN : amide:sc= -2.41 K(o=-2.4,f=-4.7!) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 THR OG1 : rot 180:sc= 0 USER MOD Single : A 54 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 56 THR OG1 : rot 180:sc= -0.125 USER MOD ----------------------------------------------------------------- ATOM 77 N THR A 5 7.715 -8.064 -8.515 1.00 0.00 N ATOM 78 CA THR A 5 7.801 -7.619 -7.093 1.00 0.00 C ATOM 79 C THR A 5 7.542 -6.103 -7.041 1.00 0.00 C ATOM 80 O THR A 5 7.944 -5.425 -6.110 1.00 0.00 O ATOM 81 CB THR A 5 9.190 -7.941 -6.528 1.00 0.00 C ATOM 82 OG1 THR A 5 9.284 -7.454 -5.197 1.00 0.00 O ATOM 83 CG2 THR A 5 10.266 -7.281 -7.392 1.00 0.00 C ATOM 0 HA THR A 5 7.057 -8.141 -6.491 1.00 0.00 H new ATOM 0 HB THR A 5 9.339 -9.021 -6.532 1.00 0.00 H new ATOM 0 HG1 THR A 5 8.905 -6.552 -5.151 1.00 0.00 H new ATOM 0 HG21 THR A 5 11.251 -7.513 -6.987 1.00 0.00 H new ATOM 0 HG22 THR A 5 10.196 -7.658 -8.412 1.00 0.00 H new ATOM 0 HG23 THR A 5 10.119 -6.201 -7.394 1.00 0.00 H new ATOM 91 N PHE A 6 6.859 -5.580 -8.050 1.00 0.00 N ATOM 92 CA PHE A 6 6.525 -4.121 -8.135 1.00 0.00 C ATOM 93 C PHE A 6 6.039 -3.579 -6.777 1.00 0.00 C ATOM 94 O PHE A 6 6.177 -2.400 -6.504 1.00 0.00 O ATOM 95 CB PHE A 6 5.454 -3.924 -9.228 1.00 0.00 C ATOM 96 CG PHE A 6 4.096 -4.430 -8.773 1.00 0.00 C ATOM 97 CD1 PHE A 6 3.935 -5.751 -8.328 1.00 0.00 C ATOM 98 CD2 PHE A 6 2.995 -3.567 -8.798 1.00 0.00 C ATOM 99 CE1 PHE A 6 2.687 -6.203 -7.912 1.00 0.00 C ATOM 100 CE2 PHE A 6 1.740 -4.020 -8.382 1.00 0.00 C ATOM 101 CZ PHE A 6 1.584 -5.341 -7.938 1.00 0.00 C ATOM 0 H PHE A 6 6.513 -6.129 -8.837 1.00 0.00 H new ATOM 0 HA PHE A 6 7.421 -3.559 -8.397 1.00 0.00 H new ATOM 0 HB2 PHE A 6 5.383 -2.867 -9.483 1.00 0.00 H new ATOM 0 HB3 PHE A 6 5.755 -4.451 -10.133 1.00 0.00 H new ATOM 0 HD1 PHE A 6 4.783 -6.419 -8.308 1.00 0.00 H new ATOM 0 HD2 PHE A 6 3.115 -2.549 -9.139 1.00 0.00 H new ATOM 0 HE1 PHE A 6 2.569 -7.220 -7.569 1.00 0.00 H new ATOM 0 HE2 PHE A 6 0.891 -3.353 -8.402 1.00 0.00 H new ATOM 0 HZ PHE A 6 0.615 -5.693 -7.617 1.00 0.00 H new ATOM 111 N CYS A 7 5.490 -4.433 -5.924 1.00 0.00 N ATOM 112 CA CYS A 7 5.016 -3.974 -4.563 1.00 0.00 C ATOM 113 C CYS A 7 6.138 -3.158 -3.887 1.00 0.00 C ATOM 114 O CYS A 7 5.875 -2.270 -3.098 1.00 0.00 O ATOM 115 CB CYS A 7 4.663 -5.189 -3.686 1.00 0.00 C ATOM 116 SG CYS A 7 3.525 -6.309 -4.560 1.00 0.00 S ATOM 0 H CYS A 7 5.351 -5.426 -6.113 1.00 0.00 H new ATOM 0 HA CYS A 7 4.126 -3.355 -4.681 1.00 0.00 H new ATOM 0 HB2 CYS A 7 5.573 -5.725 -3.417 1.00 0.00 H new ATOM 0 HB3 CYS A 7 4.205 -4.851 -2.756 1.00 0.00 H new ATOM 121 N ASN A 8 7.381 -3.444 -4.227 1.00 0.00 N ATOM 122 CA ASN A 8 8.537 -2.681 -3.651 1.00 0.00 C ATOM 123 C ASN A 8 8.738 -1.397 -4.468 1.00 0.00 C ATOM 124 O ASN A 8 9.163 -0.380 -3.949 1.00 0.00 O ATOM 125 CB ASN A 8 9.808 -3.531 -3.729 1.00 0.00 C ATOM 126 CG ASN A 8 9.947 -4.366 -2.455 1.00 0.00 C ATOM 127 OD1 ASN A 8 9.499 -5.494 -2.403 1.00 0.00 O ATOM 128 ND2 ASN A 8 10.554 -3.856 -1.419 1.00 0.00 N ATOM 0 H ASN A 8 7.641 -4.179 -4.884 1.00 0.00 H new ATOM 0 HA ASN A 8 8.332 -2.436 -2.609 1.00 0.00 H new ATOM 0 HB2 ASN A 8 9.768 -4.184 -4.601 1.00 0.00 H new ATOM 0 HB3 ASN A 8 10.680 -2.889 -3.852 1.00 0.00 H new ATOM 0 HD21 ASN A 8 10.653 -4.404 -0.565 1.00 0.00 H new ATOM 0 HD22 ASN A 8 10.930 -2.909 -1.463 1.00 0.00 H new ATOM 135 N LEU A 9 8.422 -1.459 -5.747 1.00 0.00 N ATOM 136 CA LEU A 9 8.558 -0.283 -6.674 1.00 0.00 C ATOM 137 C LEU A 9 8.040 1.006 -6.019 1.00 0.00 C ATOM 138 O LEU A 9 7.182 0.969 -5.152 1.00 0.00 O ATOM 139 CB LEU A 9 7.724 -0.569 -7.927 1.00 0.00 C ATOM 140 CG LEU A 9 8.409 0.010 -9.164 1.00 0.00 C ATOM 141 CD1 LEU A 9 9.726 -0.727 -9.411 1.00 0.00 C ATOM 142 CD2 LEU A 9 7.486 -0.169 -10.371 1.00 0.00 C ATOM 0 H LEU A 9 8.065 -2.302 -6.197 1.00 0.00 H new ATOM 0 HA LEU A 9 9.611 -0.143 -6.918 1.00 0.00 H new ATOM 0 HB2 LEU A 9 7.592 -1.644 -8.046 1.00 0.00 H new ATOM 0 HB3 LEU A 9 6.730 -0.136 -7.817 1.00 0.00 H new ATOM 0 HG LEU A 9 8.615 1.069 -9.011 1.00 0.00 H new ATOM 0 HD11 LEU A 9 10.214 -0.314 -10.294 1.00 0.00 H new ATOM 0 HD12 LEU A 9 10.378 -0.607 -8.546 1.00 0.00 H new ATOM 0 HD13 LEU A 9 9.526 -1.787 -9.570 1.00 0.00 H new ATOM 0 HD21 LEU A 9 7.966 0.241 -11.260 1.00 0.00 H new ATOM 0 HD22 LEU A 9 7.287 -1.230 -10.523 1.00 0.00 H new ATOM 0 HD23 LEU A 9 6.547 0.354 -10.191 1.00 0.00 H new ATOM 154 N LEU A 10 8.555 2.137 -6.451 1.00 0.00 N ATOM 155 CA LEU A 10 8.114 3.455 -5.898 1.00 0.00 C ATOM 156 C LEU A 10 7.466 4.272 -7.035 1.00 0.00 C ATOM 157 O LEU A 10 8.160 4.635 -7.968 1.00 0.00 O ATOM 158 CB LEU A 10 9.334 4.217 -5.367 1.00 0.00 C ATOM 159 CG LEU A 10 8.872 5.349 -4.444 1.00 0.00 C ATOM 160 CD1 LEU A 10 8.349 4.763 -3.127 1.00 0.00 C ATOM 161 CD2 LEU A 10 10.052 6.283 -4.157 1.00 0.00 C ATOM 0 H LEU A 10 9.272 2.199 -7.174 1.00 0.00 H new ATOM 0 HA LEU A 10 7.400 3.300 -5.089 1.00 0.00 H new ATOM 0 HB2 LEU A 10 9.992 3.538 -4.825 1.00 0.00 H new ATOM 0 HB3 LEU A 10 9.911 4.624 -6.198 1.00 0.00 H new ATOM 0 HG LEU A 10 8.072 5.909 -4.929 1.00 0.00 H new ATOM 0 HD11 LEU A 10 8.022 5.572 -2.474 1.00 0.00 H new ATOM 0 HD12 LEU A 10 7.509 4.099 -3.332 1.00 0.00 H new ATOM 0 HD13 LEU A 10 9.144 4.201 -2.638 1.00 0.00 H new ATOM 0 HD21 LEU A 10 9.726 7.090 -3.500 1.00 0.00 H new ATOM 0 HD22 LEU A 10 10.851 5.721 -3.673 1.00 0.00 H new ATOM 0 HD23 LEU A 10 10.419 6.703 -5.093 1.00 0.00 H new ATOM 173 N PRO A 11 6.162 4.538 -6.952 1.00 0.00 N ATOM 174 CA PRO A 11 5.455 5.305 -7.999 1.00 0.00 C ATOM 175 C PRO A 11 5.758 6.800 -7.861 1.00 0.00 C ATOM 176 O PRO A 11 6.381 7.227 -6.902 1.00 0.00 O ATOM 177 CB PRO A 11 3.975 5.010 -7.738 1.00 0.00 C ATOM 178 CG PRO A 11 3.869 4.571 -6.260 1.00 0.00 C ATOM 179 CD PRO A 11 5.279 4.117 -5.832 1.00 0.00 C ATOM 0 HA PRO A 11 5.758 5.029 -9.009 1.00 0.00 H new ATOM 0 HB2 PRO A 11 3.365 5.893 -7.925 1.00 0.00 H new ATOM 0 HB3 PRO A 11 3.613 4.226 -8.403 1.00 0.00 H new ATOM 0 HG2 PRO A 11 3.521 5.394 -5.636 1.00 0.00 H new ATOM 0 HG3 PRO A 11 3.150 3.759 -6.148 1.00 0.00 H new ATOM 0 HD2 PRO A 11 5.578 4.584 -4.894 1.00 0.00 H new ATOM 0 HD3 PRO A 11 5.319 3.039 -5.679 1.00 0.00 H new ATOM 187 N GLU A 12 5.320 7.585 -8.821 1.00 0.00 N ATOM 188 CA GLU A 12 5.566 9.061 -8.789 1.00 0.00 C ATOM 189 C GLU A 12 4.234 9.798 -8.934 1.00 0.00 C ATOM 190 O GLU A 12 3.256 9.231 -9.395 1.00 0.00 O ATOM 191 CB GLU A 12 6.494 9.442 -9.946 1.00 0.00 C ATOM 192 CG GLU A 12 7.901 8.911 -9.669 1.00 0.00 C ATOM 193 CD GLU A 12 8.664 8.768 -10.987 1.00 0.00 C ATOM 194 OE1 GLU A 12 8.791 9.761 -11.685 1.00 0.00 O ATOM 195 OE2 GLU A 12 9.109 7.670 -11.274 1.00 0.00 O ATOM 0 H GLU A 12 4.797 7.259 -9.634 1.00 0.00 H new ATOM 0 HA GLU A 12 6.032 9.338 -7.843 1.00 0.00 H new ATOM 0 HB2 GLU A 12 6.115 9.028 -10.881 1.00 0.00 H new ATOM 0 HB3 GLU A 12 6.520 10.525 -10.064 1.00 0.00 H new ATOM 0 HG2 GLU A 12 8.432 9.590 -9.002 1.00 0.00 H new ATOM 0 HG3 GLU A 12 7.844 7.947 -9.164 1.00 0.00 H new ATOM 202 N THR A 13 4.193 11.056 -8.541 1.00 0.00 N ATOM 203 CA THR A 13 2.930 11.858 -8.644 1.00 0.00 C ATOM 204 C THR A 13 2.764 12.364 -10.079 1.00 0.00 C ATOM 205 O THR A 13 1.710 12.217 -10.673 1.00 0.00 O ATOM 206 CB THR A 13 2.972 13.057 -7.681 1.00 0.00 C ATOM 207 OG1 THR A 13 4.320 13.437 -7.422 1.00 0.00 O ATOM 208 CG2 THR A 13 2.286 12.674 -6.369 1.00 0.00 C ATOM 0 H THR A 13 4.988 11.562 -8.151 1.00 0.00 H new ATOM 0 HA THR A 13 2.087 11.221 -8.375 1.00 0.00 H new ATOM 0 HB THR A 13 2.453 13.899 -8.138 1.00 0.00 H new ATOM 0 HG1 THR A 13 4.332 14.202 -6.809 1.00 0.00 H new ATOM 0 HG21 THR A 13 2.313 13.521 -5.683 1.00 0.00 H new ATOM 0 HG22 THR A 13 1.250 12.401 -6.567 1.00 0.00 H new ATOM 0 HG23 THR A 13 2.805 11.827 -5.921 1.00 0.00 H new ATOM 216 N GLY A 14 3.805 12.954 -10.631 1.00 0.00 N ATOM 217 CA GLY A 14 3.741 13.478 -12.034 1.00 0.00 C ATOM 218 C GLY A 14 3.537 14.997 -12.007 1.00 0.00 C ATOM 219 O GLY A 14 2.690 15.525 -12.709 1.00 0.00 O ATOM 0 H GLY A 14 4.701 13.094 -10.164 1.00 0.00 H new ATOM 0 HA2 GLY A 14 4.660 13.234 -12.566 1.00 0.00 H new ATOM 0 HA3 GLY A 14 2.923 13.001 -12.574 1.00 0.00 H new ATOM 223 N ARG A 15 4.313 15.695 -11.198 1.00 0.00 N ATOM 224 CA ARG A 15 4.196 17.191 -11.096 1.00 0.00 C ATOM 225 C ARG A 15 2.735 17.589 -10.810 1.00 0.00 C ATOM 226 O ARG A 15 2.307 18.686 -11.137 1.00 0.00 O ATOM 227 CB ARG A 15 4.667 17.827 -12.414 1.00 0.00 C ATOM 228 CG ARG A 15 6.024 18.507 -12.207 1.00 0.00 C ATOM 229 CD ARG A 15 5.816 20.003 -11.957 1.00 0.00 C ATOM 230 NE ARG A 15 5.887 20.731 -13.254 1.00 0.00 N ATOM 231 CZ ARG A 15 6.215 21.994 -13.280 1.00 0.00 C ATOM 232 NH1 ARG A 15 5.294 22.910 -13.164 1.00 0.00 N ATOM 233 NH2 ARG A 15 7.465 22.338 -13.430 1.00 0.00 N ATOM 0 H ARG A 15 5.029 15.285 -10.599 1.00 0.00 H new ATOM 0 HA ARG A 15 4.820 17.548 -10.277 1.00 0.00 H new ATOM 0 HB2 ARG A 15 4.747 17.064 -13.188 1.00 0.00 H new ATOM 0 HB3 ARG A 15 3.934 18.556 -12.759 1.00 0.00 H new ATOM 0 HG2 ARG A 15 6.543 18.055 -11.362 1.00 0.00 H new ATOM 0 HG3 ARG A 15 6.654 18.359 -13.084 1.00 0.00 H new ATOM 0 HD2 ARG A 15 4.849 20.174 -11.483 1.00 0.00 H new ATOM 0 HD3 ARG A 15 6.577 20.379 -11.273 1.00 0.00 H new ATOM 0 HE ARG A 15 5.679 20.241 -14.124 1.00 0.00 H new ATOM 0 HH11 ARG A 15 4.317 22.640 -13.053 1.00 0.00 H new ATOM 0 HH12 ARG A 15 5.551 23.897 -13.184 1.00 0.00 H new ATOM 0 HH21 ARG A 15 8.183 21.620 -13.527 1.00 0.00 H new ATOM 0 HH22 ARG A 15 7.724 23.324 -13.451 1.00 0.00 H new ATOM 247 N CYS A 16 1.984 16.703 -10.190 1.00 0.00 N ATOM 248 CA CYS A 16 0.558 16.992 -9.853 1.00 0.00 C ATOM 249 C CYS A 16 0.234 16.352 -8.507 1.00 0.00 C ATOM 250 O CYS A 16 0.489 15.177 -8.294 1.00 0.00 O ATOM 251 CB CYS A 16 -0.364 16.403 -10.921 1.00 0.00 C ATOM 252 SG CYS A 16 0.063 17.082 -12.542 1.00 0.00 S ATOM 0 H CYS A 16 2.309 15.780 -9.901 1.00 0.00 H new ATOM 0 HA CYS A 16 0.407 18.071 -9.808 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -0.271 15.317 -10.936 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -1.403 16.631 -10.683 1.00 0.00 H new ATOM 257 N ASN A 17 -0.321 17.125 -7.607 1.00 0.00 N ATOM 258 CA ASN A 17 -0.677 16.600 -6.251 1.00 0.00 C ATOM 259 C ASN A 17 -1.962 17.267 -5.758 1.00 0.00 C ATOM 260 O ASN A 17 -2.205 18.434 -6.019 1.00 0.00 O ATOM 261 CB ASN A 17 0.462 16.898 -5.270 1.00 0.00 C ATOM 262 CG ASN A 17 0.293 16.057 -3.997 1.00 0.00 C ATOM 263 OD1 ASN A 17 -0.134 14.919 -4.052 1.00 0.00 O ATOM 264 ND2 ASN A 17 0.617 16.574 -2.843 1.00 0.00 N ATOM 0 H ASN A 17 -0.545 18.109 -7.755 1.00 0.00 H new ATOM 0 HA ASN A 17 -0.832 15.523 -6.313 1.00 0.00 H new ATOM 0 HB2 ASN A 17 1.422 16.677 -5.737 1.00 0.00 H new ATOM 0 HB3 ASN A 17 0.467 17.958 -5.017 1.00 0.00 H new ATOM 0 HD21 ASN A 17 0.512 16.024 -1.990 1.00 0.00 H new ATOM 0 HD22 ASN A 17 0.975 17.528 -2.794 1.00 0.00 H new ATOM 271 N ALA A 18 -2.773 16.522 -5.042 1.00 0.00 N ATOM 272 CA ALA A 18 -4.057 17.061 -4.496 1.00 0.00 C ATOM 273 C ALA A 18 -4.602 16.066 -3.467 1.00 0.00 C ATOM 274 O ALA A 18 -4.458 16.266 -2.273 1.00 0.00 O ATOM 275 CB ALA A 18 -5.069 17.248 -5.634 1.00 0.00 C ATOM 0 H ALA A 18 -2.593 15.545 -4.810 1.00 0.00 H new ATOM 0 HA ALA A 18 -3.886 18.028 -4.023 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -6.002 17.641 -5.230 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -4.667 17.948 -6.367 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -5.257 16.288 -6.115 1.00 0.00 H new ATOM 281 N LEU A 19 -5.206 14.992 -3.936 1.00 0.00 N ATOM 282 CA LEU A 19 -5.763 13.941 -3.024 1.00 0.00 C ATOM 283 C LEU A 19 -6.500 12.892 -3.860 1.00 0.00 C ATOM 284 O LEU A 19 -7.448 13.211 -4.558 1.00 0.00 O ATOM 285 CB LEU A 19 -6.750 14.564 -2.028 1.00 0.00 C ATOM 286 CG LEU A 19 -6.640 13.835 -0.689 1.00 0.00 C ATOM 287 CD1 LEU A 19 -7.166 14.732 0.430 1.00 0.00 C ATOM 288 CD2 LEU A 19 -7.466 12.547 -0.741 1.00 0.00 C ATOM 0 H LEU A 19 -5.337 14.800 -4.929 1.00 0.00 H new ATOM 0 HA LEU A 19 -4.942 13.481 -2.473 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -6.533 15.624 -1.897 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -7.767 14.492 -2.412 1.00 0.00 H new ATOM 0 HG LEU A 19 -5.595 13.591 -0.495 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -7.086 14.209 1.383 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -6.578 15.649 0.468 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -8.210 14.979 0.238 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -7.388 12.026 0.213 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -8.510 12.792 -0.937 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -7.089 11.905 -1.537 1.00 0.00 H new ATOM 300 N ILE A 20 -6.079 11.644 -3.777 1.00 0.00 N ATOM 301 CA ILE A 20 -6.741 10.547 -4.534 1.00 0.00 C ATOM 302 C ILE A 20 -6.392 9.251 -3.789 1.00 0.00 C ATOM 303 O ILE A 20 -5.243 9.079 -3.420 1.00 0.00 O ATOM 304 CB ILE A 20 -6.215 10.481 -5.985 1.00 0.00 C ATOM 305 CG1 ILE A 20 -6.523 11.805 -6.714 1.00 0.00 C ATOM 306 CG2 ILE A 20 -6.898 9.317 -6.723 1.00 0.00 C ATOM 307 CD1 ILE A 20 -6.081 11.724 -8.184 1.00 0.00 C ATOM 0 H ILE A 20 -5.290 11.345 -3.204 1.00 0.00 H new ATOM 0 HA ILE A 20 -7.818 10.706 -4.592 1.00 0.00 H new ATOM 0 HB ILE A 20 -5.137 10.323 -5.971 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -7.591 12.017 -6.660 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -6.009 12.628 -6.218 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -6.528 9.269 -7.747 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -6.674 8.381 -6.212 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -7.976 9.476 -6.734 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -6.306 12.666 -8.684 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -5.009 11.534 -8.232 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -6.615 10.914 -8.680 1.00 0.00 H new ATOM 319 N PRO A 21 -7.367 8.382 -3.565 1.00 0.00 N ATOM 320 CA PRO A 21 -7.121 7.127 -2.841 1.00 0.00 C ATOM 321 C PRO A 21 -6.308 6.165 -3.709 1.00 0.00 C ATOM 322 O PRO A 21 -6.794 5.123 -4.128 1.00 0.00 O ATOM 323 CB PRO A 21 -8.528 6.600 -2.517 1.00 0.00 C ATOM 324 CG PRO A 21 -9.485 7.272 -3.523 1.00 0.00 C ATOM 325 CD PRO A 21 -8.774 8.547 -4.013 1.00 0.00 C ATOM 0 HA PRO A 21 -6.531 7.253 -1.933 1.00 0.00 H new ATOM 0 HB2 PRO A 21 -8.567 5.515 -2.609 1.00 0.00 H new ATOM 0 HB3 PRO A 21 -8.808 6.844 -1.492 1.00 0.00 H new ATOM 0 HG2 PRO A 21 -9.704 6.604 -4.356 1.00 0.00 H new ATOM 0 HG3 PRO A 21 -10.437 7.515 -3.051 1.00 0.00 H new ATOM 0 HD2 PRO A 21 -8.837 8.645 -5.097 1.00 0.00 H new ATOM 0 HD3 PRO A 21 -9.225 9.442 -3.585 1.00 0.00 H new ATOM 333 N ALA A 22 -5.049 6.500 -3.951 1.00 0.00 N ATOM 334 CA ALA A 22 -4.173 5.602 -4.754 1.00 0.00 C ATOM 335 C ALA A 22 -3.413 4.746 -3.770 1.00 0.00 C ATOM 336 O ALA A 22 -2.593 5.230 -3.019 1.00 0.00 O ATOM 337 CB ALA A 22 -3.194 6.386 -5.603 1.00 0.00 C ATOM 0 H ALA A 22 -4.604 7.357 -3.622 1.00 0.00 H new ATOM 0 HA ALA A 22 -4.779 5.004 -5.435 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -2.573 5.695 -6.174 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -3.743 7.032 -6.288 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -2.561 6.996 -4.959 1.00 0.00 H new ATOM 343 N PHE A 23 -3.748 3.493 -3.730 1.00 0.00 N ATOM 344 CA PHE A 23 -3.137 2.562 -2.739 1.00 0.00 C ATOM 345 C PHE A 23 -2.236 1.535 -3.406 1.00 0.00 C ATOM 346 O PHE A 23 -2.469 1.132 -4.525 1.00 0.00 O ATOM 347 CB PHE A 23 -4.261 1.785 -2.055 1.00 0.00 C ATOM 348 CG PHE A 23 -5.022 2.629 -1.045 1.00 0.00 C ATOM 349 CD1 PHE A 23 -5.508 3.917 -1.370 1.00 0.00 C ATOM 350 CD2 PHE A 23 -5.280 2.090 0.221 1.00 0.00 C ATOM 351 CE1 PHE A 23 -6.241 4.646 -0.431 1.00 0.00 C ATOM 352 CE2 PHE A 23 -6.010 2.829 1.162 1.00 0.00 C ATOM 353 CZ PHE A 23 -6.495 4.104 0.835 1.00 0.00 C ATOM 0 H PHE A 23 -4.432 3.062 -4.352 1.00 0.00 H new ATOM 0 HA PHE A 23 -2.549 3.157 -2.041 1.00 0.00 H new ATOM 0 HB2 PHE A 23 -4.954 1.415 -2.810 1.00 0.00 H new ATOM 0 HB3 PHE A 23 -3.842 0.913 -1.553 1.00 0.00 H new ATOM 0 HD1 PHE A 23 -5.312 4.337 -2.345 1.00 0.00 H new ATOM 0 HD2 PHE A 23 -4.916 1.105 0.473 1.00 0.00 H new ATOM 0 HE1 PHE A 23 -6.612 5.629 -0.681 1.00 0.00 H new ATOM 0 HE2 PHE A 23 -6.200 2.416 2.142 1.00 0.00 H new ATOM 0 HZ PHE A 23 -7.064 4.668 1.559 1.00 0.00 H new ATOM 363 N TYR A 24 -1.251 1.064 -2.677 1.00 0.00 N ATOM 364 CA TYR A 24 -0.355 -0.013 -3.196 1.00 0.00 C ATOM 365 C TYR A 24 0.284 -0.752 -2.016 1.00 0.00 C ATOM 366 O TYR A 24 0.053 -0.407 -0.870 1.00 0.00 O ATOM 367 CB TYR A 24 0.684 0.535 -4.178 1.00 0.00 C ATOM 368 CG TYR A 24 1.672 1.437 -3.498 1.00 0.00 C ATOM 369 CD1 TYR A 24 2.670 0.896 -2.681 1.00 0.00 C ATOM 370 CD2 TYR A 24 1.612 2.812 -3.725 1.00 0.00 C ATOM 371 CE1 TYR A 24 3.612 1.732 -2.084 1.00 0.00 C ATOM 372 CE2 TYR A 24 2.560 3.656 -3.132 1.00 0.00 C ATOM 373 CZ TYR A 24 3.562 3.115 -2.310 1.00 0.00 C ATOM 374 OH TYR A 24 4.499 3.945 -1.727 1.00 0.00 O ATOM 0 H TYR A 24 -1.030 1.385 -1.735 1.00 0.00 H new ATOM 0 HA TYR A 24 -0.949 -0.727 -3.766 1.00 0.00 H new ATOM 0 HB2 TYR A 24 1.213 -0.294 -4.648 1.00 0.00 H new ATOM 0 HB3 TYR A 24 0.179 1.083 -4.973 1.00 0.00 H new ATOM 0 HD1 TYR A 24 2.711 -0.170 -2.513 1.00 0.00 H new ATOM 0 HD2 TYR A 24 0.838 3.224 -4.355 1.00 0.00 H new ATOM 0 HE1 TYR A 24 4.379 1.315 -1.448 1.00 0.00 H new ATOM 0 HE2 TYR A 24 2.520 4.721 -3.307 1.00 0.00 H new ATOM 0 HH TYR A 24 4.220 4.162 -0.813 1.00 0.00 H new ATOM 384 N TYR A 25 1.032 -1.796 -2.287 1.00 0.00 N ATOM 385 CA TYR A 25 1.638 -2.611 -1.185 1.00 0.00 C ATOM 386 C TYR A 25 3.079 -2.206 -0.907 1.00 0.00 C ATOM 387 O TYR A 25 3.846 -1.922 -1.805 1.00 0.00 O ATOM 388 CB TYR A 25 1.623 -4.076 -1.588 1.00 0.00 C ATOM 389 CG TYR A 25 1.915 -4.947 -0.391 1.00 0.00 C ATOM 390 CD1 TYR A 25 3.239 -5.254 -0.059 1.00 0.00 C ATOM 391 CD2 TYR A 25 0.863 -5.460 0.375 1.00 0.00 C ATOM 392 CE1 TYR A 25 3.512 -6.077 1.040 1.00 0.00 C ATOM 393 CE2 TYR A 25 1.136 -6.287 1.471 1.00 0.00 C ATOM 394 CZ TYR A 25 2.461 -6.594 1.804 1.00 0.00 C ATOM 395 OH TYR A 25 2.732 -7.417 2.879 1.00 0.00 O ATOM 0 H TYR A 25 1.250 -2.120 -3.229 1.00 0.00 H new ATOM 0 HA TYR A 25 1.051 -2.441 -0.283 1.00 0.00 H new ATOM 0 HB2 TYR A 25 0.651 -4.336 -2.008 1.00 0.00 H new ATOM 0 HB3 TYR A 25 2.365 -4.254 -2.367 1.00 0.00 H new ATOM 0 HD1 TYR A 25 4.050 -4.856 -0.651 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -0.159 -5.218 0.121 1.00 0.00 H new ATOM 0 HE1 TYR A 25 4.534 -6.313 1.298 1.00 0.00 H new ATOM 0 HE2 TYR A 25 0.324 -6.688 2.060 1.00 0.00 H new ATOM 0 HH TYR A 25 1.895 -7.650 3.332 1.00 0.00 H new ATOM 405 N ASN A 26 3.434 -2.220 0.352 1.00 0.00 N ATOM 406 CA ASN A 26 4.823 -1.884 0.786 1.00 0.00 C ATOM 407 C ASN A 26 5.444 -3.134 1.423 1.00 0.00 C ATOM 408 O ASN A 26 4.824 -3.783 2.258 1.00 0.00 O ATOM 409 CB ASN A 26 4.785 -0.742 1.811 1.00 0.00 C ATOM 410 CG ASN A 26 5.302 0.548 1.167 1.00 0.00 C ATOM 411 OD1 ASN A 26 4.469 1.521 0.920 1.00 0.00 O flip ATOM 412 ND2 ASN A 26 6.478 0.670 0.889 1.00 0.00 N flip ATOM 0 H ASN A 26 2.802 -2.457 1.117 1.00 0.00 H new ATOM 0 HA ASN A 26 5.417 -1.564 -0.070 1.00 0.00 H new ATOM 0 HB2 ASN A 26 3.766 -0.597 2.171 1.00 0.00 H new ATOM 0 HB3 ASN A 26 5.396 -0.997 2.677 1.00 0.00 H new ATOM 0 HD21 ASN A 26 7.129 -0.091 1.082 1.00 0.00 H new ATOM 0 HD22 ASN A 26 6.814 1.533 0.462 1.00 0.00 H new ATOM 419 N SER A 27 6.652 -3.471 1.020 1.00 0.00 N ATOM 420 CA SER A 27 7.347 -4.683 1.564 1.00 0.00 C ATOM 421 C SER A 27 7.658 -4.496 3.051 1.00 0.00 C ATOM 422 O SER A 27 7.113 -5.189 3.894 1.00 0.00 O ATOM 423 CB SER A 27 8.653 -4.896 0.795 1.00 0.00 C ATOM 424 OG SER A 27 8.481 -5.960 -0.132 1.00 0.00 O ATOM 0 H SER A 27 7.190 -2.949 0.328 1.00 0.00 H new ATOM 0 HA SER A 27 6.697 -5.550 1.448 1.00 0.00 H new ATOM 0 HB2 SER A 27 8.933 -3.983 0.271 1.00 0.00 H new ATOM 0 HB3 SER A 27 9.463 -5.128 1.487 1.00 0.00 H new ATOM 0 HG SER A 27 8.546 -5.612 -1.046 1.00 0.00 H new ATOM 430 N HIS A 28 8.542 -3.569 3.373 1.00 0.00 N ATOM 431 CA HIS A 28 8.926 -3.318 4.805 1.00 0.00 C ATOM 432 C HIS A 28 7.666 -3.119 5.654 1.00 0.00 C ATOM 433 O HIS A 28 7.630 -3.481 6.819 1.00 0.00 O ATOM 434 CB HIS A 28 9.811 -2.062 4.884 1.00 0.00 C ATOM 435 CG HIS A 28 11.168 -2.431 5.415 1.00 0.00 C ATOM 436 ND1 HIS A 28 11.869 -1.614 6.287 1.00 0.00 N ATOM 437 CD2 HIS A 28 11.960 -3.534 5.216 1.00 0.00 C ATOM 438 CE1 HIS A 28 13.029 -2.232 6.579 1.00 0.00 C ATOM 439 NE2 HIS A 28 13.135 -3.407 5.951 1.00 0.00 N ATOM 0 H HIS A 28 9.017 -2.972 2.696 1.00 0.00 H new ATOM 0 HA HIS A 28 9.479 -4.176 5.187 1.00 0.00 H new ATOM 0 HB2 HIS A 28 9.907 -1.610 3.897 1.00 0.00 H new ATOM 0 HB3 HIS A 28 9.346 -1.318 5.531 1.00 0.00 H new ATOM 0 HD2 HIS A 28 11.709 -4.374 4.585 1.00 0.00 H new ATOM 0 HE1 HIS A 28 13.782 -1.828 7.240 1.00 0.00 H new ATOM 0 HE2 HIS A 28 13.910 -4.068 6.000 1.00 0.00 H new ATOM 447 N LEU A 29 6.638 -2.557 5.060 1.00 0.00 N ATOM 448 CA LEU A 29 5.355 -2.328 5.790 1.00 0.00 C ATOM 449 C LEU A 29 4.606 -3.654 5.905 1.00 0.00 C ATOM 450 O LEU A 29 3.898 -3.894 6.869 1.00 0.00 O ATOM 451 CB LEU A 29 4.505 -1.322 5.009 1.00 0.00 C ATOM 452 CG LEU A 29 3.238 -0.982 5.797 1.00 0.00 C ATOM 453 CD1 LEU A 29 3.504 0.223 6.712 1.00 0.00 C ATOM 454 CD2 LEU A 29 2.110 -0.645 4.813 1.00 0.00 C ATOM 0 H LEU A 29 6.637 -2.245 4.089 1.00 0.00 H new ATOM 0 HA LEU A 29 5.556 -1.935 6.786 1.00 0.00 H new ATOM 0 HB2 LEU A 29 5.081 -0.416 4.822 1.00 0.00 H new ATOM 0 HB3 LEU A 29 4.238 -1.737 4.037 1.00 0.00 H new ATOM 0 HG LEU A 29 2.948 -1.836 6.409 1.00 0.00 H new ATOM 0 HD11 LEU A 29 2.599 0.462 7.271 1.00 0.00 H new ATOM 0 HD12 LEU A 29 4.308 -0.019 7.408 1.00 0.00 H new ATOM 0 HD13 LEU A 29 3.794 1.082 6.107 1.00 0.00 H new ATOM 0 HD21 LEU A 29 1.204 -0.402 5.368 1.00 0.00 H new ATOM 0 HD22 LEU A 29 2.403 0.210 4.203 1.00 0.00 H new ATOM 0 HD23 LEU A 29 1.921 -1.503 4.168 1.00 0.00 H new ATOM 466 N HIS A 30 4.774 -4.516 4.925 1.00 0.00 N ATOM 467 CA HIS A 30 4.101 -5.852 4.935 1.00 0.00 C ATOM 468 C HIS A 30 2.583 -5.637 4.909 1.00 0.00 C ATOM 469 O HIS A 30 1.820 -6.425 5.450 1.00 0.00 O ATOM 470 CB HIS A 30 4.510 -6.605 6.213 1.00 0.00 C ATOM 471 CG HIS A 30 5.511 -7.664 5.863 1.00 0.00 C ATOM 472 ND1 HIS A 30 5.165 -8.990 5.667 1.00 0.00 N ATOM 473 CD2 HIS A 30 6.863 -7.590 5.663 1.00 0.00 C ATOM 474 CE1 HIS A 30 6.293 -9.658 5.362 1.00 0.00 C ATOM 475 NE2 HIS A 30 7.359 -8.852 5.346 1.00 0.00 N ATOM 0 H HIS A 30 5.359 -4.344 4.107 1.00 0.00 H new ATOM 0 HA HIS A 30 4.397 -6.438 4.065 1.00 0.00 H new ATOM 0 HB2 HIS A 30 4.936 -5.911 6.938 1.00 0.00 H new ATOM 0 HB3 HIS A 30 3.634 -7.056 6.680 1.00 0.00 H new ATOM 0 HD2 HIS A 30 7.455 -6.690 5.739 1.00 0.00 H new ATOM 0 HE1 HIS A 30 6.332 -10.717 5.155 1.00 0.00 H new ATOM 0 HE2 HIS A 30 8.326 -9.106 5.145 1.00 0.00 H new ATOM 483 N LYS A 31 2.150 -4.570 4.270 1.00 0.00 N ATOM 484 CA LYS A 31 0.686 -4.256 4.180 1.00 0.00 C ATOM 485 C LYS A 31 0.455 -3.282 3.025 1.00 0.00 C ATOM 486 O LYS A 31 1.365 -2.980 2.268 1.00 0.00 O ATOM 487 CB LYS A 31 0.233 -3.607 5.495 1.00 0.00 C ATOM 488 CG LYS A 31 -0.059 -4.691 6.534 1.00 0.00 C ATOM 489 CD LYS A 31 -0.874 -4.097 7.686 1.00 0.00 C ATOM 490 CE LYS A 31 -1.409 -5.228 8.569 1.00 0.00 C ATOM 491 NZ LYS A 31 -0.269 -6.015 9.119 1.00 0.00 N ATOM 0 H LYS A 31 2.758 -3.897 3.802 1.00 0.00 H new ATOM 0 HA LYS A 31 0.117 -5.170 4.007 1.00 0.00 H new ATOM 0 HB2 LYS A 31 1.007 -2.935 5.865 1.00 0.00 H new ATOM 0 HB3 LYS A 31 -0.659 -3.004 5.325 1.00 0.00 H new ATOM 0 HG2 LYS A 31 -0.608 -5.512 6.073 1.00 0.00 H new ATOM 0 HG3 LYS A 31 0.875 -5.106 6.913 1.00 0.00 H new ATOM 0 HD2 LYS A 31 -0.252 -3.424 8.276 1.00 0.00 H new ATOM 0 HD3 LYS A 31 -1.701 -3.505 7.293 1.00 0.00 H new ATOM 0 HE2 LYS A 31 -2.006 -4.816 9.383 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -2.065 -5.877 7.989 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -0.607 -6.622 9.893 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 0.138 -6.607 8.368 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 0.459 -5.366 9.481 1.00 0.00 H new ATOM 505 N CYS A 32 -0.754 -2.781 2.898 1.00 0.00 N ATOM 506 CA CYS A 32 -1.064 -1.808 1.808 1.00 0.00 C ATOM 507 C CYS A 32 -0.874 -0.398 2.349 1.00 0.00 C ATOM 508 O CYS A 32 -0.956 -0.166 3.544 1.00 0.00 O ATOM 509 CB CYS A 32 -2.511 -1.962 1.341 1.00 0.00 C ATOM 510 SG CYS A 32 -2.707 -1.127 -0.251 1.00 0.00 S ATOM 0 H CYS A 32 -1.540 -3.008 3.507 1.00 0.00 H new ATOM 0 HA CYS A 32 -0.399 -1.996 0.965 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -2.766 -3.018 1.247 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -3.192 -1.534 2.077 1.00 0.00 H new ATOM 515 N GLN A 33 -0.622 0.535 1.465 1.00 0.00 N ATOM 516 CA GLN A 33 -0.420 1.953 1.872 1.00 0.00 C ATOM 517 C GLN A 33 -1.117 2.841 0.853 1.00 0.00 C ATOM 518 O GLN A 33 -1.163 2.525 -0.326 1.00 0.00 O ATOM 519 CB GLN A 33 1.079 2.280 1.901 1.00 0.00 C ATOM 520 CG GLN A 33 1.287 3.734 2.342 1.00 0.00 C ATOM 521 CD GLN A 33 2.710 4.177 2.000 1.00 0.00 C ATOM 522 OE1 GLN A 33 3.099 4.172 0.847 1.00 0.00 O ATOM 523 NE2 GLN A 33 3.511 4.565 2.956 1.00 0.00 N ATOM 0 H GLN A 33 -0.547 0.367 0.462 1.00 0.00 H new ATOM 0 HA GLN A 33 -0.832 2.120 2.867 1.00 0.00 H new ATOM 0 HB2 GLN A 33 1.594 1.606 2.585 1.00 0.00 H new ATOM 0 HB3 GLN A 33 1.513 2.125 0.913 1.00 0.00 H new ATOM 0 HG2 GLN A 33 0.565 4.382 1.845 1.00 0.00 H new ATOM 0 HG3 GLN A 33 1.114 3.827 3.414 1.00 0.00 H new ATOM 0 HE21 GLN A 33 3.186 4.570 3.923 1.00 0.00 H new ATOM 0 HE22 GLN A 33 4.461 4.863 2.736 1.00 0.00 H new ATOM 532 N LYS A 34 -1.651 3.947 1.306 1.00 0.00 N ATOM 533 CA LYS A 34 -2.348 4.885 0.389 1.00 0.00 C ATOM 534 C LYS A 34 -1.399 6.039 0.059 1.00 0.00 C ATOM 535 O LYS A 34 -0.615 6.453 0.897 1.00 0.00 O ATOM 536 CB LYS A 34 -3.621 5.400 1.073 1.00 0.00 C ATOM 537 CG LYS A 34 -3.274 6.295 2.273 1.00 0.00 C ATOM 538 CD LYS A 34 -3.364 7.763 1.855 1.00 0.00 C ATOM 539 CE LYS A 34 -4.815 8.238 1.955 1.00 0.00 C ATOM 540 NZ LYS A 34 -5.080 9.239 0.884 1.00 0.00 N ATOM 0 H LYS A 34 -1.631 4.239 2.283 1.00 0.00 H new ATOM 0 HA LYS A 34 -2.632 4.384 -0.537 1.00 0.00 H new ATOM 0 HB2 LYS A 34 -4.222 5.961 0.357 1.00 0.00 H new ATOM 0 HB3 LYS A 34 -4.226 4.557 1.406 1.00 0.00 H new ATOM 0 HG2 LYS A 34 -3.959 6.098 3.098 1.00 0.00 H new ATOM 0 HG3 LYS A 34 -2.270 6.068 2.631 1.00 0.00 H new ATOM 0 HD2 LYS A 34 -2.726 8.373 2.495 1.00 0.00 H new ATOM 0 HD3 LYS A 34 -3.001 7.884 0.834 1.00 0.00 H new ATOM 0 HE2 LYS A 34 -5.495 7.392 1.854 1.00 0.00 H new ATOM 0 HE3 LYS A 34 -4.999 8.679 2.935 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 -6.066 9.564 0.949 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 -4.439 10.050 1.001 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 -4.920 8.803 -0.046 1.00 0.00 H new ATOM 554 N PHE A 35 -1.470 6.549 -1.148 1.00 0.00 N ATOM 555 CA PHE A 35 -0.578 7.673 -1.548 1.00 0.00 C ATOM 556 C PHE A 35 -1.389 8.712 -2.339 1.00 0.00 C ATOM 557 O PHE A 35 -2.532 8.466 -2.712 1.00 0.00 O ATOM 558 CB PHE A 35 0.625 7.113 -2.339 1.00 0.00 C ATOM 559 CG PHE A 35 0.279 6.804 -3.780 1.00 0.00 C ATOM 560 CD1 PHE A 35 0.374 7.808 -4.751 1.00 0.00 C ATOM 561 CD2 PHE A 35 -0.112 5.511 -4.146 1.00 0.00 C ATOM 562 CE1 PHE A 35 0.075 7.520 -6.088 1.00 0.00 C ATOM 563 CE2 PHE A 35 -0.406 5.224 -5.481 1.00 0.00 C ATOM 564 CZ PHE A 35 -0.314 6.227 -6.453 1.00 0.00 C ATOM 0 H PHE A 35 -2.112 6.230 -1.874 1.00 0.00 H new ATOM 0 HA PHE A 35 -0.176 8.183 -0.672 1.00 0.00 H new ATOM 0 HB2 PHE A 35 1.441 7.835 -2.312 1.00 0.00 H new ATOM 0 HB3 PHE A 35 0.985 6.206 -1.853 1.00 0.00 H new ATOM 0 HD1 PHE A 35 0.678 8.805 -4.469 1.00 0.00 H new ATOM 0 HD2 PHE A 35 -0.186 4.736 -3.397 1.00 0.00 H new ATOM 0 HE1 PHE A 35 0.145 8.295 -6.837 1.00 0.00 H new ATOM 0 HE2 PHE A 35 -0.705 4.226 -5.764 1.00 0.00 H new ATOM 0 HZ PHE A 35 -0.543 6.003 -7.484 1.00 0.00 H new ATOM 574 N ASN A 36 -0.814 9.877 -2.556 1.00 0.00 N ATOM 575 CA ASN A 36 -1.536 10.976 -3.272 1.00 0.00 C ATOM 576 C ASN A 36 -1.195 10.979 -4.762 1.00 0.00 C ATOM 577 O ASN A 36 -0.058 10.781 -5.153 1.00 0.00 O ATOM 578 CB ASN A 36 -1.123 12.315 -2.665 1.00 0.00 C ATOM 579 CG ASN A 36 -2.281 13.306 -2.773 1.00 0.00 C ATOM 580 OD1 ASN A 36 -2.921 13.404 -3.802 1.00 0.00 O ATOM 581 ND2 ASN A 36 -2.579 14.052 -1.745 1.00 0.00 N ATOM 0 H ASN A 36 0.134 10.112 -2.263 1.00 0.00 H new ATOM 0 HA ASN A 36 -2.609 10.817 -3.163 1.00 0.00 H new ATOM 0 HB2 ASN A 36 -0.842 12.181 -1.620 1.00 0.00 H new ATOM 0 HB3 ASN A 36 -0.247 12.706 -3.183 1.00 0.00 H new ATOM 0 HD21 ASN A 36 -3.349 14.718 -1.804 1.00 0.00 H new ATOM 0 HD22 ASN A 36 -2.042 13.969 -0.882 1.00 0.00 H new ATOM 588 N TYR A 37 -2.194 11.217 -5.587 1.00 0.00 N ATOM 589 CA TYR A 37 -1.993 11.256 -7.069 1.00 0.00 C ATOM 590 C TYR A 37 -2.912 12.323 -7.676 1.00 0.00 C ATOM 591 O TYR A 37 -3.834 12.793 -7.028 1.00 0.00 O ATOM 592 CB TYR A 37 -2.340 9.891 -7.662 1.00 0.00 C ATOM 593 CG TYR A 37 -1.862 9.832 -9.093 1.00 0.00 C ATOM 594 CD1 TYR A 37 -0.499 9.970 -9.383 1.00 0.00 C ATOM 595 CD2 TYR A 37 -2.782 9.644 -10.129 1.00 0.00 C ATOM 596 CE1 TYR A 37 -0.057 9.920 -10.710 1.00 0.00 C ATOM 597 CE2 TYR A 37 -2.341 9.593 -11.455 1.00 0.00 C ATOM 598 CZ TYR A 37 -0.979 9.732 -11.747 1.00 0.00 C ATOM 599 OH TYR A 37 -0.545 9.683 -13.055 1.00 0.00 O ATOM 0 H TYR A 37 -3.154 11.388 -5.286 1.00 0.00 H new ATOM 0 HA TYR A 37 -0.954 11.498 -7.293 1.00 0.00 H new ATOM 0 HB2 TYR A 37 -1.873 9.098 -7.078 1.00 0.00 H new ATOM 0 HB3 TYR A 37 -3.417 9.726 -7.619 1.00 0.00 H new ATOM 0 HD1 TYR A 37 0.211 10.115 -8.582 1.00 0.00 H new ATOM 0 HD2 TYR A 37 -3.833 9.538 -9.905 1.00 0.00 H new ATOM 0 HE1 TYR A 37 0.994 10.026 -10.934 1.00 0.00 H new ATOM 0 HE2 TYR A 37 -3.052 9.446 -12.255 1.00 0.00 H new ATOM 0 HH TYR A 37 -1.312 9.546 -13.649 1.00 0.00 H new ATOM 609 N GLY A 38 -2.658 12.703 -8.912 1.00 0.00 N ATOM 610 CA GLY A 38 -3.499 13.740 -9.590 1.00 0.00 C ATOM 611 C GLY A 38 -4.030 13.188 -10.915 1.00 0.00 C ATOM 612 O GLY A 38 -5.217 12.937 -11.055 1.00 0.00 O ATOM 0 H GLY A 38 -1.897 12.333 -9.481 1.00 0.00 H new ATOM 0 HA2 GLY A 38 -4.330 14.027 -8.945 1.00 0.00 H new ATOM 0 HA3 GLY A 38 -2.910 14.639 -9.770 1.00 0.00 H new ATOM 616 N GLY A 39 -3.154 13.004 -11.883 1.00 0.00 N ATOM 617 CA GLY A 39 -3.577 12.471 -13.216 1.00 0.00 C ATOM 618 C GLY A 39 -2.681 13.056 -14.309 1.00 0.00 C ATOM 619 O GLY A 39 -3.164 13.530 -15.325 1.00 0.00 O ATOM 0 H GLY A 39 -2.157 13.204 -11.801 1.00 0.00 H new ATOM 0 HA2 GLY A 39 -3.512 11.383 -13.222 1.00 0.00 H new ATOM 0 HA3 GLY A 39 -4.618 12.729 -13.408 1.00 0.00 H new ATOM 623 N CYS A 40 -1.381 13.024 -14.098 1.00 0.00 N ATOM 624 CA CYS A 40 -0.418 13.571 -15.106 1.00 0.00 C ATOM 625 C CYS A 40 0.636 12.513 -15.435 1.00 0.00 C ATOM 626 O CYS A 40 0.916 12.250 -16.593 1.00 0.00 O ATOM 627 CB CYS A 40 0.270 14.815 -14.535 1.00 0.00 C ATOM 628 SG CYS A 40 -0.973 15.936 -13.846 1.00 0.00 S ATOM 0 H CYS A 40 -0.946 12.637 -13.260 1.00 0.00 H new ATOM 0 HA CYS A 40 -0.959 13.839 -16.014 1.00 0.00 H new ATOM 0 HB2 CYS A 40 0.982 14.526 -13.762 1.00 0.00 H new ATOM 0 HB3 CYS A 40 0.836 15.321 -15.317 1.00 0.00 H new ATOM 633 N GLY A 41 1.216 11.913 -14.417 1.00 0.00 N ATOM 634 CA GLY A 41 2.265 10.864 -14.633 1.00 0.00 C ATOM 635 C GLY A 41 2.352 9.963 -13.399 1.00 0.00 C ATOM 636 O GLY A 41 2.741 10.407 -12.329 1.00 0.00 O ATOM 0 H GLY A 41 1.004 12.109 -13.439 1.00 0.00 H new ATOM 0 HA2 GLY A 41 2.023 10.269 -15.514 1.00 0.00 H new ATOM 0 HA3 GLY A 41 3.230 11.334 -14.821 1.00 0.00 H new ATOM 640 N GLY A 42 1.994 8.702 -13.548 1.00 0.00 N ATOM 641 CA GLY A 42 2.046 7.744 -12.396 1.00 0.00 C ATOM 642 C GLY A 42 2.583 6.392 -12.873 1.00 0.00 C ATOM 643 O GLY A 42 2.323 5.975 -13.989 1.00 0.00 O ATOM 0 H GLY A 42 1.667 8.297 -14.425 1.00 0.00 H new ATOM 0 HA2 GLY A 42 2.685 8.142 -11.608 1.00 0.00 H new ATOM 0 HA3 GLY A 42 1.051 7.621 -11.968 1.00 0.00 H new ATOM 647 N ASN A 43 3.329 5.714 -12.025 1.00 0.00 N ATOM 648 CA ASN A 43 3.902 4.380 -12.395 1.00 0.00 C ATOM 649 C ASN A 43 2.799 3.317 -12.354 1.00 0.00 C ATOM 650 O ASN A 43 1.629 3.636 -12.230 1.00 0.00 O ATOM 651 CB ASN A 43 5.011 4.015 -11.405 1.00 0.00 C ATOM 652 CG ASN A 43 6.148 5.036 -11.509 1.00 0.00 C ATOM 653 OD1 ASN A 43 5.909 6.224 -11.605 1.00 0.00 O ATOM 654 ND2 ASN A 43 7.386 4.622 -11.496 1.00 0.00 N ATOM 0 H ASN A 43 3.565 6.033 -11.086 1.00 0.00 H new ATOM 0 HA ASN A 43 4.315 4.426 -13.402 1.00 0.00 H new ATOM 0 HB2 ASN A 43 4.615 3.998 -10.390 1.00 0.00 H new ATOM 0 HB3 ASN A 43 5.387 3.014 -11.617 1.00 0.00 H new ATOM 0 HD21 ASN A 43 8.149 5.295 -11.566 1.00 0.00 H new ATOM 0 HD22 ASN A 43 7.590 3.626 -11.416 1.00 0.00 H new ATOM 661 N ALA A 44 3.177 2.060 -12.468 1.00 0.00 N ATOM 662 CA ALA A 44 2.178 0.944 -12.448 1.00 0.00 C ATOM 663 C ALA A 44 1.688 0.704 -11.021 1.00 0.00 C ATOM 664 O ALA A 44 0.546 0.332 -10.809 1.00 0.00 O ATOM 665 CB ALA A 44 2.841 -0.335 -12.968 1.00 0.00 C ATOM 0 H ALA A 44 4.146 1.761 -12.575 1.00 0.00 H new ATOM 0 HA ALA A 44 1.331 1.213 -13.080 1.00 0.00 H new ATOM 0 HB1 ALA A 44 2.118 -1.151 -12.955 1.00 0.00 H new ATOM 0 HB2 ALA A 44 3.190 -0.175 -13.988 1.00 0.00 H new ATOM 0 HB3 ALA A 44 3.688 -0.591 -12.331 1.00 0.00 H new ATOM 671 N ASN A 45 2.554 0.900 -10.052 1.00 0.00 N ATOM 672 CA ASN A 45 2.172 0.673 -8.625 1.00 0.00 C ATOM 673 C ASN A 45 1.169 1.739 -8.175 1.00 0.00 C ATOM 674 O ASN A 45 1.545 2.831 -7.778 1.00 0.00 O ATOM 675 CB ASN A 45 3.425 0.736 -7.745 1.00 0.00 C ATOM 676 CG ASN A 45 3.913 -0.681 -7.453 1.00 0.00 C ATOM 677 OD1 ASN A 45 4.775 -1.189 -8.138 1.00 0.00 O ATOM 678 ND2 ASN A 45 3.391 -1.347 -6.459 1.00 0.00 N ATOM 0 H ASN A 45 3.515 1.210 -10.193 1.00 0.00 H new ATOM 0 HA ASN A 45 1.710 -0.310 -8.529 1.00 0.00 H new ATOM 0 HB2 ASN A 45 4.207 1.305 -8.247 1.00 0.00 H new ATOM 0 HB3 ASN A 45 3.202 1.255 -6.813 1.00 0.00 H new ATOM 0 HD21 ASN A 45 3.708 -2.295 -6.258 1.00 0.00 H new ATOM 0 HD22 ASN A 45 2.666 -0.919 -5.883 1.00 0.00 H new ATOM 685 N ASN A 46 -0.106 1.413 -8.229 1.00 0.00 N ATOM 686 CA ASN A 46 -1.168 2.377 -7.798 1.00 0.00 C ATOM 687 C ASN A 46 -2.547 1.747 -7.981 1.00 0.00 C ATOM 688 O ASN A 46 -2.943 1.415 -9.087 1.00 0.00 O ATOM 689 CB ASN A 46 -1.080 3.658 -8.631 1.00 0.00 C ATOM 690 CG ASN A 46 -1.212 3.313 -10.119 1.00 0.00 C ATOM 691 OD1 ASN A 46 -0.245 2.955 -10.759 1.00 0.00 O ATOM 692 ND2 ASN A 46 -2.381 3.398 -10.694 1.00 0.00 N ATOM 0 H ASN A 46 -0.455 0.512 -8.556 1.00 0.00 H new ATOM 0 HA ASN A 46 -1.017 2.619 -6.746 1.00 0.00 H new ATOM 0 HB2 ASN A 46 -1.869 4.350 -8.336 1.00 0.00 H new ATOM 0 HB3 ASN A 46 -0.130 4.160 -8.446 1.00 0.00 H new ATOM 0 HD21 ASN A 46 -2.482 3.163 -11.682 1.00 0.00 H new ATOM 0 HD22 ASN A 46 -3.193 3.699 -10.156 1.00 0.00 H new ATOM 699 N PHE A 47 -3.275 1.590 -6.898 1.00 0.00 N ATOM 700 CA PHE A 47 -4.646 0.984 -6.969 1.00 0.00 C ATOM 701 C PHE A 47 -5.682 2.029 -6.544 1.00 0.00 C ATOM 702 O PHE A 47 -5.407 3.216 -6.566 1.00 0.00 O ATOM 703 CB PHE A 47 -4.720 -0.230 -6.038 1.00 0.00 C ATOM 704 CG PHE A 47 -3.562 -1.153 -6.316 1.00 0.00 C ATOM 705 CD1 PHE A 47 -3.382 -1.692 -7.596 1.00 0.00 C ATOM 706 CD2 PHE A 47 -2.670 -1.466 -5.292 1.00 0.00 C ATOM 707 CE1 PHE A 47 -2.301 -2.545 -7.849 1.00 0.00 C ATOM 708 CE2 PHE A 47 -1.586 -2.318 -5.543 1.00 0.00 C ATOM 709 CZ PHE A 47 -1.402 -2.858 -6.822 1.00 0.00 C ATOM 0 H PHE A 47 -2.975 1.858 -5.961 1.00 0.00 H new ATOM 0 HA PHE A 47 -4.853 0.663 -7.990 1.00 0.00 H new ATOM 0 HB2 PHE A 47 -4.697 0.095 -4.998 1.00 0.00 H new ATOM 0 HB3 PHE A 47 -5.662 -0.758 -6.186 1.00 0.00 H new ATOM 0 HD1 PHE A 47 -4.076 -1.450 -8.387 1.00 0.00 H new ATOM 0 HD2 PHE A 47 -2.814 -1.052 -4.305 1.00 0.00 H new ATOM 0 HE1 PHE A 47 -2.161 -2.961 -8.836 1.00 0.00 H new ATOM 0 HE2 PHE A 47 -0.893 -2.558 -4.750 1.00 0.00 H new ATOM 0 HZ PHE A 47 -0.567 -3.515 -7.016 1.00 0.00 H new ATOM 719 N LYS A 48 -6.868 1.594 -6.162 1.00 0.00 N ATOM 720 CA LYS A 48 -7.939 2.546 -5.732 1.00 0.00 C ATOM 721 C LYS A 48 -8.237 2.355 -4.241 1.00 0.00 C ATOM 722 O LYS A 48 -8.672 3.280 -3.575 1.00 0.00 O ATOM 723 CB LYS A 48 -9.209 2.288 -6.544 1.00 0.00 C ATOM 724 CG LYS A 48 -9.181 3.139 -7.814 1.00 0.00 C ATOM 725 CD LYS A 48 -8.432 2.385 -8.915 1.00 0.00 C ATOM 726 CE LYS A 48 -7.865 3.384 -9.925 1.00 0.00 C ATOM 727 NZ LYS A 48 -8.972 3.916 -10.769 1.00 0.00 N ATOM 0 H LYS A 48 -7.136 0.610 -6.132 1.00 0.00 H new ATOM 0 HA LYS A 48 -7.599 3.568 -5.902 1.00 0.00 H new ATOM 0 HB2 LYS A 48 -9.280 1.231 -6.802 1.00 0.00 H new ATOM 0 HB3 LYS A 48 -10.090 2.531 -5.949 1.00 0.00 H new ATOM 0 HG2 LYS A 48 -10.198 3.362 -8.138 1.00 0.00 H new ATOM 0 HG3 LYS A 48 -8.693 4.093 -7.615 1.00 0.00 H new ATOM 0 HD2 LYS A 48 -7.626 1.794 -8.481 1.00 0.00 H new ATOM 0 HD3 LYS A 48 -9.105 1.688 -9.415 1.00 0.00 H new ATOM 0 HE2 LYS A 48 -7.365 4.201 -9.404 1.00 0.00 H new ATOM 0 HE3 LYS A 48 -7.116 2.899 -10.551 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 -8.589 4.596 -11.457 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 -9.430 3.132 -11.276 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 -9.671 4.393 -10.164 1.00 0.00 H new ATOM 741 N THR A 49 -8.008 1.163 -3.720 1.00 0.00 N ATOM 742 CA THR A 49 -8.273 0.889 -2.279 1.00 0.00 C ATOM 743 C THR A 49 -7.443 -0.319 -1.830 1.00 0.00 C ATOM 744 O THR A 49 -6.610 -0.826 -2.566 1.00 0.00 O ATOM 745 CB THR A 49 -9.759 0.581 -2.076 1.00 0.00 C ATOM 746 OG1 THR A 49 -10.228 -0.224 -3.151 1.00 0.00 O ATOM 747 CG2 THR A 49 -10.563 1.881 -2.019 1.00 0.00 C ATOM 0 H THR A 49 -7.645 0.367 -4.245 1.00 0.00 H new ATOM 0 HA THR A 49 -8.000 1.765 -1.690 1.00 0.00 H new ATOM 0 HB THR A 49 -9.886 0.045 -1.136 1.00 0.00 H new ATOM 0 HG1 THR A 49 -11.179 -0.423 -3.020 1.00 0.00 H new ATOM 0 HG21 THR A 49 -11.618 1.650 -1.874 1.00 0.00 H new ATOM 0 HG22 THR A 49 -10.208 2.492 -1.189 1.00 0.00 H new ATOM 0 HG23 THR A 49 -10.436 2.429 -2.953 1.00 0.00 H new ATOM 755 N ILE A 50 -7.677 -0.767 -0.621 1.00 0.00 N ATOM 756 CA ILE A 50 -6.937 -1.936 -0.055 1.00 0.00 C ATOM 757 C ILE A 50 -7.432 -3.247 -0.688 1.00 0.00 C ATOM 758 O ILE A 50 -6.717 -4.236 -0.700 1.00 0.00 O ATOM 759 CB ILE A 50 -7.161 -1.983 1.459 1.00 0.00 C ATOM 760 CG1 ILE A 50 -8.662 -2.050 1.762 1.00 0.00 C ATOM 761 CG2 ILE A 50 -6.568 -0.725 2.099 1.00 0.00 C ATOM 762 CD1 ILE A 50 -8.868 -2.449 3.226 1.00 0.00 C ATOM 0 H ILE A 50 -8.367 -0.361 0.011 1.00 0.00 H new ATOM 0 HA ILE A 50 -5.875 -1.824 -0.274 1.00 0.00 H new ATOM 0 HB ILE A 50 -6.673 -2.868 1.867 1.00 0.00 H new ATOM 0 HG12 ILE A 50 -9.127 -1.083 1.568 1.00 0.00 H new ATOM 0 HG13 ILE A 50 -9.145 -2.773 1.105 1.00 0.00 H new ATOM 0 HG21 ILE A 50 -6.726 -0.756 3.177 1.00 0.00 H new ATOM 0 HG22 ILE A 50 -5.499 -0.680 1.890 1.00 0.00 H new ATOM 0 HG23 ILE A 50 -7.056 0.158 1.686 1.00 0.00 H new ATOM 0 HD11 ILE A 50 -9.935 -2.497 3.443 1.00 0.00 H new ATOM 0 HD12 ILE A 50 -8.417 -3.425 3.404 1.00 0.00 H new ATOM 0 HD13 ILE A 50 -8.399 -1.709 3.874 1.00 0.00 H new ATOM 774 N ASP A 51 -8.649 -3.259 -1.197 1.00 0.00 N ATOM 775 CA ASP A 51 -9.215 -4.499 -1.823 1.00 0.00 C ATOM 776 C ASP A 51 -8.375 -4.910 -3.035 1.00 0.00 C ATOM 777 O ASP A 51 -7.727 -5.944 -3.016 1.00 0.00 O ATOM 778 CB ASP A 51 -10.657 -4.235 -2.257 1.00 0.00 C ATOM 779 CG ASP A 51 -11.411 -5.562 -2.346 1.00 0.00 C ATOM 780 OD1 ASP A 51 -11.515 -6.231 -1.331 1.00 0.00 O ATOM 781 OD2 ASP A 51 -11.869 -5.889 -3.429 1.00 0.00 O ATOM 0 H ASP A 51 -9.276 -2.455 -1.204 1.00 0.00 H new ATOM 0 HA ASP A 51 -9.196 -5.309 -1.094 1.00 0.00 H new ATOM 0 HB2 ASP A 51 -11.148 -3.572 -1.544 1.00 0.00 H new ATOM 0 HB3 ASP A 51 -10.671 -3.730 -3.223 1.00 0.00 H new ATOM 786 N GLU A 52 -8.381 -4.106 -4.080 1.00 0.00 N ATOM 787 CA GLU A 52 -7.580 -4.431 -5.306 1.00 0.00 C ATOM 788 C GLU A 52 -6.095 -4.503 -4.929 1.00 0.00 C ATOM 789 O GLU A 52 -5.332 -5.254 -5.515 1.00 0.00 O ATOM 790 CB GLU A 52 -7.790 -3.336 -6.357 1.00 0.00 C ATOM 791 CG GLU A 52 -8.948 -3.724 -7.287 1.00 0.00 C ATOM 792 CD GLU A 52 -8.397 -4.200 -8.633 1.00 0.00 C ATOM 793 OE1 GLU A 52 -7.790 -5.258 -8.663 1.00 0.00 O ATOM 794 OE2 GLU A 52 -8.592 -3.498 -9.612 1.00 0.00 O ATOM 0 H GLU A 52 -8.910 -3.235 -4.133 1.00 0.00 H new ATOM 0 HA GLU A 52 -7.902 -5.389 -5.715 1.00 0.00 H new ATOM 0 HB2 GLU A 52 -8.007 -2.386 -5.868 1.00 0.00 H new ATOM 0 HB3 GLU A 52 -6.878 -3.195 -6.936 1.00 0.00 H new ATOM 0 HG2 GLU A 52 -9.545 -4.513 -6.829 1.00 0.00 H new ATOM 0 HG3 GLU A 52 -9.608 -2.870 -7.436 1.00 0.00 H new ATOM 801 N CYS A 53 -5.700 -3.722 -3.949 1.00 0.00 N ATOM 802 CA CYS A 53 -4.280 -3.697 -3.483 1.00 0.00 C ATOM 803 C CYS A 53 -3.930 -5.032 -2.818 1.00 0.00 C ATOM 804 O CYS A 53 -2.794 -5.479 -2.874 1.00 0.00 O ATOM 805 CB CYS A 53 -4.142 -2.549 -2.476 1.00 0.00 C ATOM 806 SG CYS A 53 -2.544 -2.599 -1.627 1.00 0.00 S ATOM 0 H CYS A 53 -6.319 -3.088 -3.444 1.00 0.00 H new ATOM 0 HA CYS A 53 -3.600 -3.547 -4.322 1.00 0.00 H new ATOM 0 HB2 CYS A 53 -4.251 -1.595 -2.993 1.00 0.00 H new ATOM 0 HB3 CYS A 53 -4.947 -2.608 -1.743 1.00 0.00 H new ATOM 811 N GLN A 54 -4.900 -5.655 -2.186 1.00 0.00 N ATOM 812 CA GLN A 54 -4.658 -6.957 -1.490 1.00 0.00 C ATOM 813 C GLN A 54 -4.436 -8.082 -2.512 1.00 0.00 C ATOM 814 O GLN A 54 -3.450 -8.791 -2.447 1.00 0.00 O ATOM 815 CB GLN A 54 -5.873 -7.289 -0.620 1.00 0.00 C ATOM 816 CG GLN A 54 -5.605 -8.561 0.192 1.00 0.00 C ATOM 817 CD GLN A 54 -6.860 -8.928 0.988 1.00 0.00 C ATOM 818 OE1 GLN A 54 -6.900 -8.760 2.190 1.00 0.00 O ATOM 819 NE2 GLN A 54 -7.892 -9.424 0.363 1.00 0.00 N ATOM 0 H GLN A 54 -5.858 -5.311 -2.124 1.00 0.00 H new ATOM 0 HA GLN A 54 -3.765 -6.870 -0.871 1.00 0.00 H new ATOM 0 HB2 GLN A 54 -6.088 -6.458 0.051 1.00 0.00 H new ATOM 0 HB3 GLN A 54 -6.753 -7.427 -1.248 1.00 0.00 H new ATOM 0 HG2 GLN A 54 -5.330 -9.380 -0.473 1.00 0.00 H new ATOM 0 HG3 GLN A 54 -4.765 -8.404 0.868 1.00 0.00 H new ATOM 0 HE21 GLN A 54 -7.858 -9.565 -0.647 1.00 0.00 H new ATOM 0 HE22 GLN A 54 -8.733 -9.671 0.884 1.00 0.00 H new ATOM 828 N ARG A 55 -5.365 -8.258 -3.426 1.00 0.00 N ATOM 829 CA ARG A 55 -5.261 -9.356 -4.447 1.00 0.00 C ATOM 830 C ARG A 55 -3.971 -9.258 -5.278 1.00 0.00 C ATOM 831 O ARG A 55 -3.213 -10.212 -5.356 1.00 0.00 O ATOM 832 CB ARG A 55 -6.469 -9.281 -5.390 1.00 0.00 C ATOM 833 CG ARG A 55 -7.609 -10.161 -4.855 1.00 0.00 C ATOM 834 CD ARG A 55 -7.907 -11.293 -5.844 1.00 0.00 C ATOM 835 NE ARG A 55 -8.705 -10.764 -6.986 1.00 0.00 N ATOM 836 CZ ARG A 55 -9.682 -11.472 -7.482 1.00 0.00 C ATOM 837 NH1 ARG A 55 -9.441 -12.357 -8.412 1.00 0.00 N ATOM 838 NH2 ARG A 55 -10.901 -11.298 -7.049 1.00 0.00 N ATOM 0 H ARG A 55 -6.202 -7.680 -3.509 1.00 0.00 H new ATOM 0 HA ARG A 55 -5.241 -10.305 -3.911 1.00 0.00 H new ATOM 0 HB2 ARG A 55 -6.807 -8.249 -5.480 1.00 0.00 H new ATOM 0 HB3 ARG A 55 -6.182 -9.611 -6.389 1.00 0.00 H new ATOM 0 HG2 ARG A 55 -7.334 -10.577 -3.886 1.00 0.00 H new ATOM 0 HG3 ARG A 55 -8.503 -9.557 -4.700 1.00 0.00 H new ATOM 0 HD2 ARG A 55 -6.975 -11.726 -6.208 1.00 0.00 H new ATOM 0 HD3 ARG A 55 -8.455 -12.091 -5.344 1.00 0.00 H new ATOM 0 HE ARG A 55 -8.487 -9.849 -7.380 1.00 0.00 H new ATOM 0 HH11 ARG A 55 -8.489 -12.495 -8.751 1.00 0.00 H new ATOM 0 HH12 ARG A 55 -10.205 -12.910 -8.800 1.00 0.00 H new ATOM 0 HH21 ARG A 55 -11.090 -10.608 -6.322 1.00 0.00 H new ATOM 0 HH22 ARG A 55 -11.664 -11.852 -7.438 1.00 0.00 H new ATOM 852 N THR A 56 -3.751 -8.143 -5.938 1.00 0.00 N ATOM 853 CA THR A 56 -2.549 -7.990 -6.828 1.00 0.00 C ATOM 854 C THR A 56 -1.218 -8.165 -6.067 1.00 0.00 C ATOM 855 O THR A 56 -0.362 -8.910 -6.518 1.00 0.00 O ATOM 856 CB THR A 56 -2.589 -6.618 -7.503 1.00 0.00 C ATOM 857 OG1 THR A 56 -1.425 -6.443 -8.303 1.00 0.00 O ATOM 858 CG2 THR A 56 -2.649 -5.526 -6.440 1.00 0.00 C ATOM 0 H THR A 56 -4.358 -7.324 -5.898 1.00 0.00 H new ATOM 0 HA THR A 56 -2.592 -8.782 -7.576 1.00 0.00 H new ATOM 0 HB THR A 56 -3.474 -6.554 -8.136 1.00 0.00 H new ATOM 0 HG1 THR A 56 -1.454 -5.564 -8.735 1.00 0.00 H new ATOM 0 HG21 THR A 56 -2.677 -4.549 -6.923 1.00 0.00 H new ATOM 0 HG22 THR A 56 -3.545 -5.657 -5.834 1.00 0.00 H new ATOM 0 HG23 THR A 56 -1.767 -5.590 -5.802 1.00 0.00 H new ATOM 866 N CYS A 57 -1.019 -7.485 -4.948 1.00 0.00 N ATOM 867 CA CYS A 57 0.284 -7.619 -4.203 1.00 0.00 C ATOM 868 C CYS A 57 0.173 -8.719 -3.144 1.00 0.00 C ATOM 869 O CYS A 57 1.014 -9.602 -3.078 1.00 0.00 O ATOM 870 CB CYS A 57 0.655 -6.290 -3.536 1.00 0.00 C ATOM 871 SG CYS A 57 1.748 -5.342 -4.637 1.00 0.00 S ATOM 0 H CYS A 57 -1.697 -6.851 -4.525 1.00 0.00 H new ATOM 0 HA CYS A 57 1.066 -7.886 -4.914 1.00 0.00 H new ATOM 0 HB2 CYS A 57 -0.246 -5.716 -3.319 1.00 0.00 H new ATOM 0 HB3 CYS A 57 1.152 -6.475 -2.584 1.00 0.00 H new ATOM 876 N ALA A 58 -0.859 -8.674 -2.328 1.00 0.00 N ATOM 877 CA ALA A 58 -1.049 -9.720 -1.268 1.00 0.00 C ATOM 878 C ALA A 58 -1.829 -10.897 -1.864 1.00 0.00 C ATOM 879 O ALA A 58 -1.989 -10.988 -3.073 1.00 0.00 O ATOM 880 CB ALA A 58 -1.830 -9.128 -0.093 1.00 0.00 C ATOM 0 H ALA A 58 -1.581 -7.954 -2.352 1.00 0.00 H new ATOM 0 HA ALA A 58 -0.078 -10.063 -0.912 1.00 0.00 H new ATOM 0 HB1 ALA A 58 -1.966 -9.890 0.674 1.00 0.00 H new ATOM 0 HB2 ALA A 58 -1.277 -8.287 0.325 1.00 0.00 H new ATOM 0 HB3 ALA A 58 -2.805 -8.785 -0.440 1.00 0.00 H new