USER MOD reduce.3.24.130724 H: found=0, std=0, add=467, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 468 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 33 SER OG : rot 180:sc= 0 USER MOD Set 1.2: A 36 MET CE :methyl 139:sc= -0.39 (180deg=-2.52!) USER MOD Set 2.1: A 19 MET CE :methyl -129:sc= -0.295 (180deg=-2.23!) USER MOD Set 2.2: A 22 TYR OH : rot -168:sc= 1.22 USER MOD Set 2.3: A 55 HIS : no HD1:sc= -0.435 K(o=0.49,f=-5.5) USER MOD Single : A 9 THR OG1 : rot 130:sc= 0 USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 25 HIS : no HE2:sc= -3.75! C(o=-3.8!,f=-5.9!) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 32 SER OG : rot -34:sc= 0.0245 USER MOD Single : A 40 MET CE :methyl -102:sc= -5.27! (180deg=-8.46!) USER MOD Single : A 41 ASN : amide:sc= -0.337 K(o=-0.34,f=-1.5) USER MOD Single : A 43 GLN : amide:sc= -1.87! C(o=-1.9!,f=-2.4!) USER MOD Single : A 51 THR OG1 : rot 180:sc= 0 USER MOD Single : A 53 MET CE :methyl 174:sc= -0.819 (180deg=-0.982) USER MOD Single : A 56 GLN : amide:sc= -3.48! C(o=-3.5!,f=-3.9!) USER MOD Single : A 57 LYS NZ :NH3+ 169:sc= -0.608 (180deg=-0.854) USER MOD Single : A 58 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 62 SER OG : rot 180:sc= 0 USER MOD Single : A 64 GLN : amide:sc= -1.6 K(o=-1.6,f=-0.99) USER MOD Single : A 65 THR OG1 : rot 180:sc= 0 USER MOD Single : A 66 MET CE :methyl -174:sc= -3.09 (180deg=-3.4) USER MOD ----------------------------------------------------------------- ATOM 66 N LEU A 8 7.800 3.978 -4.935 1.00 0.00 N ATOM 67 CA LEU A 8 8.712 2.953 -4.440 1.00 0.00 C ATOM 68 C LEU A 8 8.233 1.561 -4.836 1.00 0.00 C ATOM 69 O LEU A 8 7.210 1.410 -5.506 1.00 0.00 O ATOM 70 CB LEU A 8 8.841 3.048 -2.919 1.00 0.00 C ATOM 71 CG LEU A 8 7.553 2.777 -2.142 1.00 0.00 C ATOM 72 CD1 LEU A 8 7.303 1.281 -2.027 1.00 0.00 C ATOM 73 CD2 LEU A 8 7.618 3.415 -0.762 1.00 0.00 C ATOM 0 HA LEU A 8 9.689 3.122 -4.892 1.00 0.00 H new ATOM 0 HB2 LEU A 8 9.602 2.340 -2.589 1.00 0.00 H new ATOM 0 HB3 LEU A 8 9.200 4.045 -2.662 1.00 0.00 H new ATOM 0 HG LEU A 8 6.722 3.223 -2.688 1.00 0.00 H new ATOM 0 HD11 LEU A 8 6.382 1.108 -1.471 1.00 0.00 H new ATOM 0 HD12 LEU A 8 7.212 0.850 -3.024 1.00 0.00 H new ATOM 0 HD13 LEU A 8 8.136 0.812 -1.504 1.00 0.00 H new ATOM 0 HD21 LEU A 8 6.693 3.212 -0.223 1.00 0.00 H new ATOM 0 HD22 LEU A 8 8.459 2.999 -0.208 1.00 0.00 H new ATOM 0 HD23 LEU A 8 7.749 4.492 -0.865 1.00 0.00 H new ATOM 85 N THR A 9 8.978 0.543 -4.417 1.00 0.00 N ATOM 86 CA THR A 9 8.631 -0.838 -4.727 1.00 0.00 C ATOM 87 C THR A 9 8.078 -1.555 -3.501 1.00 0.00 C ATOM 88 O THR A 9 8.477 -1.273 -2.372 1.00 0.00 O ATOM 89 CB THR A 9 9.849 -1.618 -5.258 1.00 0.00 C ATOM 90 OG1 THR A 9 9.447 -2.925 -5.681 1.00 0.00 O ATOM 91 CG2 THR A 9 10.925 -1.733 -4.189 1.00 0.00 C ATOM 0 H THR A 9 9.827 0.649 -3.861 1.00 0.00 H new ATOM 0 HA THR A 9 7.864 -0.805 -5.501 1.00 0.00 H new ATOM 0 HB THR A 9 10.260 -1.073 -6.108 1.00 0.00 H new ATOM 0 HG1 THR A 9 9.790 -3.097 -6.583 1.00 0.00 H new ATOM 0 HG21 THR A 9 11.775 -2.287 -4.587 1.00 0.00 H new ATOM 0 HG22 THR A 9 11.249 -0.736 -3.891 1.00 0.00 H new ATOM 0 HG23 THR A 9 10.523 -2.258 -3.323 1.00 0.00 H new ATOM 99 N VAL A 10 7.156 -2.485 -3.731 1.00 0.00 N ATOM 100 CA VAL A 10 6.549 -3.245 -2.645 1.00 0.00 C ATOM 101 C VAL A 10 7.578 -3.591 -1.575 1.00 0.00 C ATOM 102 O VAL A 10 7.234 -3.795 -0.411 1.00 0.00 O ATOM 103 CB VAL A 10 5.903 -4.545 -3.161 1.00 0.00 C ATOM 104 CG1 VAL A 10 5.442 -5.410 -1.999 1.00 0.00 C ATOM 105 CG2 VAL A 10 4.744 -4.229 -4.094 1.00 0.00 C ATOM 0 H VAL A 10 6.813 -2.730 -4.660 1.00 0.00 H new ATOM 0 HA VAL A 10 5.775 -2.612 -2.210 1.00 0.00 H new ATOM 0 HB VAL A 10 6.651 -5.104 -3.724 1.00 0.00 H new ATOM 0 HG11 VAL A 10 4.988 -6.324 -2.383 1.00 0.00 H new ATOM 0 HG12 VAL A 10 6.297 -5.665 -1.373 1.00 0.00 H new ATOM 0 HG13 VAL A 10 4.709 -4.863 -1.406 1.00 0.00 H new ATOM 0 HG21 VAL A 10 4.299 -5.158 -4.449 1.00 0.00 H new ATOM 0 HG22 VAL A 10 3.993 -3.649 -3.558 1.00 0.00 H new ATOM 0 HG23 VAL A 10 5.108 -3.653 -4.945 1.00 0.00 H new ATOM 115 N GLY A 11 8.843 -3.656 -1.977 1.00 0.00 N ATOM 116 CA GLY A 11 9.904 -3.978 -1.040 1.00 0.00 C ATOM 117 C GLY A 11 10.253 -2.812 -0.137 1.00 0.00 C ATOM 118 O GLY A 11 10.292 -2.955 1.085 1.00 0.00 O ATOM 0 H GLY A 11 9.153 -3.491 -2.935 1.00 0.00 H new ATOM 0 HA2 GLY A 11 9.600 -4.828 -0.429 1.00 0.00 H new ATOM 0 HA3 GLY A 11 10.792 -4.284 -1.593 1.00 0.00 H new ATOM 122 N ASP A 12 10.510 -1.656 -0.739 1.00 0.00 N ATOM 123 CA ASP A 12 10.859 -0.460 0.020 1.00 0.00 C ATOM 124 C ASP A 12 9.870 -0.232 1.159 1.00 0.00 C ATOM 125 O ASP A 12 10.255 -0.179 2.327 1.00 0.00 O ATOM 126 CB ASP A 12 10.888 0.762 -0.899 1.00 0.00 C ATOM 127 CG ASP A 12 12.267 1.019 -1.476 1.00 0.00 C ATOM 128 OD1 ASP A 12 13.076 0.069 -1.524 1.00 0.00 O ATOM 129 OD2 ASP A 12 12.536 2.170 -1.879 1.00 0.00 O ATOM 0 H ASP A 12 10.483 -1.521 -1.750 1.00 0.00 H new ATOM 0 HA ASP A 12 11.851 -0.607 0.448 1.00 0.00 H new ATOM 0 HB2 ASP A 12 10.178 0.618 -1.713 1.00 0.00 H new ATOM 0 HB3 ASP A 12 10.561 1.640 -0.342 1.00 0.00 H new ATOM 134 N TRP A 13 8.596 -0.095 0.811 1.00 0.00 N ATOM 135 CA TRP A 13 7.552 0.129 1.805 1.00 0.00 C ATOM 136 C TRP A 13 7.555 -0.976 2.856 1.00 0.00 C ATOM 137 O TRP A 13 7.802 -0.723 4.034 1.00 0.00 O ATOM 138 CB TRP A 13 6.182 0.203 1.128 1.00 0.00 C ATOM 139 CG TRP A 13 5.100 -0.490 1.900 1.00 0.00 C ATOM 140 CD1 TRP A 13 4.640 -0.159 3.142 1.00 0.00 C ATOM 141 CD2 TRP A 13 4.345 -1.631 1.481 1.00 0.00 C ATOM 142 NE1 TRP A 13 3.644 -1.026 3.521 1.00 0.00 N ATOM 143 CE2 TRP A 13 3.443 -1.938 2.519 1.00 0.00 C ATOM 144 CE3 TRP A 13 4.341 -2.423 0.329 1.00 0.00 C ATOM 145 CZ2 TRP A 13 2.550 -3.003 2.438 1.00 0.00 C ATOM 146 CZ3 TRP A 13 3.453 -3.480 0.251 1.00 0.00 C ATOM 147 CH2 TRP A 13 2.568 -3.762 1.299 1.00 0.00 C ATOM 0 H TRP A 13 8.261 -0.135 -0.151 1.00 0.00 H new ATOM 0 HA TRP A 13 7.755 1.078 2.302 1.00 0.00 H new ATOM 0 HB2 TRP A 13 5.908 1.249 0.992 1.00 0.00 H new ATOM 0 HB3 TRP A 13 6.251 -0.241 0.135 1.00 0.00 H new ATOM 0 HD1 TRP A 13 5.005 0.664 3.739 1.00 0.00 H new ATOM 0 HE1 TRP A 13 3.136 -0.996 4.405 1.00 0.00 H new ATOM 0 HE3 TRP A 13 5.019 -2.213 -0.485 1.00 0.00 H new ATOM 0 HZ2 TRP A 13 1.867 -3.223 3.245 1.00 0.00 H new ATOM 0 HZ3 TRP A 13 3.442 -4.099 -0.634 1.00 0.00 H new ATOM 0 HH2 TRP A 13 1.886 -4.595 1.207 1.00 0.00 H new ATOM 158 N LEU A 14 7.278 -2.201 2.421 1.00 0.00 N ATOM 159 CA LEU A 14 7.249 -3.344 3.326 1.00 0.00 C ATOM 160 C LEU A 14 8.451 -3.327 4.264 1.00 0.00 C ATOM 161 O LEU A 14 8.323 -3.588 5.460 1.00 0.00 O ATOM 162 CB LEU A 14 7.227 -4.651 2.528 1.00 0.00 C ATOM 163 CG LEU A 14 5.867 -5.027 1.939 1.00 0.00 C ATOM 164 CD1 LEU A 14 6.007 -6.194 0.975 1.00 0.00 C ATOM 165 CD2 LEU A 14 4.882 -5.365 3.048 1.00 0.00 C ATOM 0 H LEU A 14 7.071 -2.427 1.448 1.00 0.00 H new ATOM 0 HA LEU A 14 6.342 -3.277 3.927 1.00 0.00 H new ATOM 0 HB2 LEU A 14 7.949 -4.575 1.715 1.00 0.00 H new ATOM 0 HB3 LEU A 14 7.561 -5.461 3.177 1.00 0.00 H new ATOM 0 HG LEU A 14 5.482 -4.170 1.386 1.00 0.00 H new ATOM 0 HD11 LEU A 14 5.029 -6.447 0.566 1.00 0.00 H new ATOM 0 HD12 LEU A 14 6.679 -5.917 0.163 1.00 0.00 H new ATOM 0 HD13 LEU A 14 6.413 -7.056 1.504 1.00 0.00 H new ATOM 0 HD21 LEU A 14 3.919 -5.630 2.611 1.00 0.00 H new ATOM 0 HD22 LEU A 14 5.262 -6.206 3.628 1.00 0.00 H new ATOM 0 HD23 LEU A 14 4.758 -4.501 3.701 1.00 0.00 H new ATOM 177 N ASP A 15 9.620 -3.018 3.712 1.00 0.00 N ATOM 178 CA ASP A 15 10.846 -2.966 4.499 1.00 0.00 C ATOM 179 C ASP A 15 10.659 -2.100 5.741 1.00 0.00 C ATOM 180 O ASP A 15 11.106 -2.456 6.831 1.00 0.00 O ATOM 181 CB ASP A 15 11.998 -2.422 3.652 1.00 0.00 C ATOM 182 CG ASP A 15 13.356 -2.781 4.222 1.00 0.00 C ATOM 183 OD1 ASP A 15 13.591 -3.978 4.488 1.00 0.00 O ATOM 184 OD2 ASP A 15 14.184 -1.864 4.402 1.00 0.00 O ATOM 0 H ASP A 15 9.744 -2.800 2.723 1.00 0.00 H new ATOM 0 HA ASP A 15 11.087 -3.980 4.818 1.00 0.00 H new ATOM 0 HB2 ASP A 15 11.917 -2.815 2.639 1.00 0.00 H new ATOM 0 HB3 ASP A 15 11.912 -1.338 3.581 1.00 0.00 H new ATOM 189 N SER A 16 9.995 -0.962 5.568 1.00 0.00 N ATOM 190 CA SER A 16 9.752 -0.043 6.674 1.00 0.00 C ATOM 191 C SER A 16 9.107 -0.768 7.851 1.00 0.00 C ATOM 192 O SER A 16 9.457 -0.530 9.007 1.00 0.00 O ATOM 193 CB SER A 16 8.858 1.112 6.218 1.00 0.00 C ATOM 194 OG SER A 16 8.807 2.134 7.198 1.00 0.00 O ATOM 0 H SER A 16 9.616 -0.654 4.673 1.00 0.00 H new ATOM 0 HA SER A 16 10.712 0.357 6.999 1.00 0.00 H new ATOM 0 HB2 SER A 16 9.236 1.521 5.281 1.00 0.00 H new ATOM 0 HB3 SER A 16 7.852 0.742 6.021 1.00 0.00 H new ATOM 0 HG SER A 16 8.231 2.861 6.883 1.00 0.00 H new ATOM 200 N ILE A 17 8.163 -1.652 7.547 1.00 0.00 N ATOM 201 CA ILE A 17 7.469 -2.412 8.579 1.00 0.00 C ATOM 202 C ILE A 17 8.101 -3.787 8.768 1.00 0.00 C ATOM 203 O ILE A 17 7.486 -4.693 9.330 1.00 0.00 O ATOM 204 CB ILE A 17 5.977 -2.588 8.241 1.00 0.00 C ATOM 205 CG1 ILE A 17 5.816 -3.208 6.851 1.00 0.00 C ATOM 206 CG2 ILE A 17 5.255 -1.251 8.317 1.00 0.00 C ATOM 207 CD1 ILE A 17 4.427 -3.747 6.587 1.00 0.00 C ATOM 0 H ILE A 17 7.861 -1.860 6.595 1.00 0.00 H new ATOM 0 HA ILE A 17 7.559 -1.843 9.504 1.00 0.00 H new ATOM 0 HB ILE A 17 5.531 -3.262 8.973 1.00 0.00 H new ATOM 0 HG12 ILE A 17 6.055 -2.458 6.097 1.00 0.00 H new ATOM 0 HG13 ILE A 17 6.538 -4.016 6.737 1.00 0.00 H new ATOM 0 HG21 ILE A 17 4.202 -1.392 8.075 1.00 0.00 H new ATOM 0 HG22 ILE A 17 5.345 -0.846 9.325 1.00 0.00 H new ATOM 0 HG23 ILE A 17 5.700 -0.556 7.605 1.00 0.00 H new ATOM 0 HD11 ILE A 17 4.386 -4.171 5.584 1.00 0.00 H new ATOM 0 HD12 ILE A 17 4.192 -4.521 7.318 1.00 0.00 H new ATOM 0 HD13 ILE A 17 3.701 -2.938 6.669 1.00 0.00 H new ATOM 219 N ARG A 18 9.335 -3.934 8.297 1.00 0.00 N ATOM 220 CA ARG A 18 10.052 -5.198 8.414 1.00 0.00 C ATOM 221 C ARG A 18 9.251 -6.338 7.790 1.00 0.00 C ATOM 222 O ARG A 18 9.301 -7.474 8.260 1.00 0.00 O ATOM 223 CB ARG A 18 10.342 -5.510 9.884 1.00 0.00 C ATOM 224 CG ARG A 18 11.437 -4.644 10.485 1.00 0.00 C ATOM 225 CD ARG A 18 12.172 -5.370 11.601 1.00 0.00 C ATOM 226 NE ARG A 18 13.271 -4.575 12.140 1.00 0.00 N ATOM 227 CZ ARG A 18 13.119 -3.657 13.088 1.00 0.00 C ATOM 228 NH1 ARG A 18 11.918 -3.420 13.599 1.00 0.00 N ATOM 229 NH2 ARG A 18 14.168 -2.974 13.527 1.00 0.00 N ATOM 0 H ARG A 18 9.859 -3.193 7.831 1.00 0.00 H new ATOM 0 HA ARG A 18 10.995 -5.103 7.876 1.00 0.00 H new ATOM 0 HB2 ARG A 18 9.427 -5.378 10.462 1.00 0.00 H new ATOM 0 HB3 ARG A 18 10.628 -6.558 9.975 1.00 0.00 H new ATOM 0 HG2 ARG A 18 12.145 -4.359 9.707 1.00 0.00 H new ATOM 0 HG3 ARG A 18 11.002 -3.723 10.873 1.00 0.00 H new ATOM 0 HD2 ARG A 18 11.471 -5.609 12.401 1.00 0.00 H new ATOM 0 HD3 ARG A 18 12.560 -6.316 11.224 1.00 0.00 H new ATOM 0 HE ARG A 18 14.208 -4.733 11.768 1.00 0.00 H new ATOM 0 HH11 ARG A 18 11.109 -3.943 13.264 1.00 0.00 H new ATOM 0 HH12 ARG A 18 11.804 -2.715 14.327 1.00 0.00 H new ATOM 0 HH21 ARG A 18 15.093 -3.153 13.137 1.00 0.00 H new ATOM 0 HH22 ARG A 18 14.050 -2.269 14.255 1.00 0.00 H new ATOM 243 N MET A 19 8.514 -6.024 6.730 1.00 0.00 N ATOM 244 CA MET A 19 7.703 -7.022 6.041 1.00 0.00 C ATOM 245 C MET A 19 8.210 -7.247 4.620 1.00 0.00 C ATOM 246 O MET A 19 7.680 -8.081 3.887 1.00 0.00 O ATOM 247 CB MET A 19 6.237 -6.586 6.010 1.00 0.00 C ATOM 248 CG MET A 19 5.588 -6.540 7.383 1.00 0.00 C ATOM 249 SD MET A 19 5.331 -8.181 8.085 1.00 0.00 S ATOM 250 CE MET A 19 6.468 -8.138 9.468 1.00 0.00 C ATOM 0 H MET A 19 8.461 -5.087 6.329 1.00 0.00 H new ATOM 0 HA MET A 19 7.783 -7.961 6.589 1.00 0.00 H new ATOM 0 HB2 MET A 19 6.170 -5.599 5.552 1.00 0.00 H new ATOM 0 HB3 MET A 19 5.676 -7.271 5.375 1.00 0.00 H new ATOM 0 HG2 MET A 19 6.214 -5.955 8.057 1.00 0.00 H new ATOM 0 HG3 MET A 19 4.630 -6.026 7.311 1.00 0.00 H new ATOM 0 HE1 MET A 19 7.105 -9.022 9.443 1.00 0.00 H new ATOM 0 HE2 MET A 19 7.086 -7.243 9.403 1.00 0.00 H new ATOM 0 HE3 MET A 19 5.905 -8.123 10.401 1.00 0.00 H new ATOM 260 N GLY A 20 9.238 -6.496 4.236 1.00 0.00 N ATOM 261 CA GLY A 20 9.797 -6.629 2.904 1.00 0.00 C ATOM 262 C GLY A 20 10.109 -8.069 2.547 1.00 0.00 C ATOM 263 O GLY A 20 10.130 -8.433 1.371 1.00 0.00 O ATOM 0 H GLY A 20 9.693 -5.798 4.824 1.00 0.00 H new ATOM 0 HA2 GLY A 20 9.095 -6.221 2.176 1.00 0.00 H new ATOM 0 HA3 GLY A 20 10.708 -6.035 2.835 1.00 0.00 H new ATOM 267 N ARG A 21 10.352 -8.890 3.563 1.00 0.00 N ATOM 268 CA ARG A 21 10.667 -10.297 3.350 1.00 0.00 C ATOM 269 C ARG A 21 9.548 -10.994 2.581 1.00 0.00 C ATOM 270 O ARG A 21 9.778 -11.992 1.898 1.00 0.00 O ATOM 271 CB ARG A 21 10.893 -11.000 4.690 1.00 0.00 C ATOM 272 CG ARG A 21 9.606 -11.383 5.402 1.00 0.00 C ATOM 273 CD ARG A 21 9.875 -12.312 6.576 1.00 0.00 C ATOM 274 NE ARG A 21 9.934 -13.711 6.164 1.00 0.00 N ATOM 275 CZ ARG A 21 10.577 -14.652 6.847 1.00 0.00 C ATOM 276 NH1 ARG A 21 11.211 -14.344 7.970 1.00 0.00 N ATOM 277 NH2 ARG A 21 10.586 -15.904 6.408 1.00 0.00 N ATOM 0 H ARG A 21 10.337 -8.605 4.542 1.00 0.00 H new ATOM 0 HA ARG A 21 11.581 -10.353 2.759 1.00 0.00 H new ATOM 0 HB2 ARG A 21 11.487 -11.898 4.524 1.00 0.00 H new ATOM 0 HB3 ARG A 21 11.477 -10.347 5.339 1.00 0.00 H new ATOM 0 HG2 ARG A 21 9.103 -10.483 5.756 1.00 0.00 H new ATOM 0 HG3 ARG A 21 8.931 -11.870 4.699 1.00 0.00 H new ATOM 0 HD2 ARG A 21 10.816 -12.034 7.050 1.00 0.00 H new ATOM 0 HD3 ARG A 21 9.092 -12.187 7.324 1.00 0.00 H new ATOM 0 HE ARG A 21 9.455 -13.981 5.305 1.00 0.00 H new ATOM 0 HH11 ARG A 21 11.206 -13.383 8.311 1.00 0.00 H new ATOM 0 HH12 ARG A 21 11.704 -15.068 8.493 1.00 0.00 H new ATOM 0 HH21 ARG A 21 10.099 -16.145 5.545 1.00 0.00 H new ATOM 0 HH22 ARG A 21 11.080 -16.625 6.934 1.00 0.00 H new ATOM 291 N TYR A 22 8.337 -10.462 2.698 1.00 0.00 N ATOM 292 CA TYR A 22 7.181 -11.034 2.017 1.00 0.00 C ATOM 293 C TYR A 22 7.023 -10.440 0.620 1.00 0.00 C ATOM 294 O TYR A 22 6.229 -10.924 -0.186 1.00 0.00 O ATOM 295 CB TYR A 22 5.910 -10.793 2.833 1.00 0.00 C ATOM 296 CG TYR A 22 5.771 -11.715 4.023 1.00 0.00 C ATOM 297 CD1 TYR A 22 5.720 -13.094 3.855 1.00 0.00 C ATOM 298 CD2 TYR A 22 5.689 -11.209 5.314 1.00 0.00 C ATOM 299 CE1 TYR A 22 5.592 -13.940 4.939 1.00 0.00 C ATOM 300 CE2 TYR A 22 5.562 -12.048 6.404 1.00 0.00 C ATOM 301 CZ TYR A 22 5.514 -13.413 6.211 1.00 0.00 C ATOM 302 OH TYR A 22 5.386 -14.252 7.294 1.00 0.00 O ATOM 0 H TYR A 22 8.130 -9.635 3.258 1.00 0.00 H new ATOM 0 HA TYR A 22 7.343 -12.107 1.920 1.00 0.00 H new ATOM 0 HB2 TYR A 22 5.902 -9.760 3.181 1.00 0.00 H new ATOM 0 HB3 TYR A 22 5.043 -10.917 2.184 1.00 0.00 H new ATOM 0 HD1 TYR A 22 5.781 -13.511 2.860 1.00 0.00 H new ATOM 0 HD2 TYR A 22 5.725 -10.141 5.468 1.00 0.00 H new ATOM 0 HE1 TYR A 22 5.553 -15.009 4.791 1.00 0.00 H new ATOM 0 HE2 TYR A 22 5.501 -11.638 7.401 1.00 0.00 H new ATOM 0 HH TYR A 22 5.153 -13.727 8.088 1.00 0.00 H new ATOM 312 N ARG A 23 7.786 -9.387 0.342 1.00 0.00 N ATOM 313 CA ARG A 23 7.731 -8.726 -0.956 1.00 0.00 C ATOM 314 C ARG A 23 7.585 -9.746 -2.080 1.00 0.00 C ATOM 315 O ARG A 23 6.632 -9.696 -2.858 1.00 0.00 O ATOM 316 CB ARG A 23 8.989 -7.884 -1.176 1.00 0.00 C ATOM 317 CG ARG A 23 8.905 -6.970 -2.388 1.00 0.00 C ATOM 318 CD ARG A 23 10.273 -6.750 -3.015 1.00 0.00 C ATOM 319 NE ARG A 23 10.176 -6.140 -4.338 1.00 0.00 N ATOM 320 CZ ARG A 23 11.218 -5.959 -5.142 1.00 0.00 C ATOM 321 NH1 ARG A 23 12.429 -6.341 -4.760 1.00 0.00 N ATOM 322 NH2 ARG A 23 11.050 -5.397 -6.332 1.00 0.00 N ATOM 0 H ARG A 23 8.449 -8.974 0.998 1.00 0.00 H new ATOM 0 HA ARG A 23 6.858 -8.073 -0.967 1.00 0.00 H new ATOM 0 HB2 ARG A 23 9.172 -7.280 -0.287 1.00 0.00 H new ATOM 0 HB3 ARG A 23 9.845 -8.548 -1.291 1.00 0.00 H new ATOM 0 HG2 ARG A 23 8.231 -7.404 -3.126 1.00 0.00 H new ATOM 0 HG3 ARG A 23 8.480 -6.011 -2.093 1.00 0.00 H new ATOM 0 HD2 ARG A 23 10.872 -6.112 -2.365 1.00 0.00 H new ATOM 0 HD3 ARG A 23 10.794 -7.704 -3.093 1.00 0.00 H new ATOM 0 HE ARG A 23 9.258 -5.836 -4.663 1.00 0.00 H new ATOM 0 HH11 ARG A 23 12.562 -6.775 -3.847 1.00 0.00 H new ATOM 0 HH12 ARG A 23 13.227 -6.201 -5.379 1.00 0.00 H new ATOM 0 HH21 ARG A 23 10.120 -5.103 -6.631 1.00 0.00 H new ATOM 0 HH22 ARG A 23 11.851 -5.259 -6.948 1.00 0.00 H new ATOM 336 N ASP A 24 8.535 -10.671 -2.160 1.00 0.00 N ATOM 337 CA ASP A 24 8.512 -11.704 -3.189 1.00 0.00 C ATOM 338 C ASP A 24 7.099 -12.243 -3.387 1.00 0.00 C ATOM 339 O ASP A 24 6.687 -12.538 -4.510 1.00 0.00 O ATOM 340 CB ASP A 24 9.459 -12.846 -2.817 1.00 0.00 C ATOM 341 CG ASP A 24 10.898 -12.551 -3.194 1.00 0.00 C ATOM 342 OD1 ASP A 24 11.280 -11.362 -3.194 1.00 0.00 O ATOM 343 OD2 ASP A 24 11.642 -13.509 -3.488 1.00 0.00 O ATOM 0 H ASP A 24 9.331 -10.727 -1.524 1.00 0.00 H new ATOM 0 HA ASP A 24 8.845 -11.256 -4.125 1.00 0.00 H new ATOM 0 HB2 ASP A 24 9.398 -13.030 -1.744 1.00 0.00 H new ATOM 0 HB3 ASP A 24 9.136 -13.759 -3.316 1.00 0.00 H new ATOM 348 N HIS A 25 6.360 -12.369 -2.289 1.00 0.00 N ATOM 349 CA HIS A 25 4.992 -12.873 -2.342 1.00 0.00 C ATOM 350 C HIS A 25 4.112 -11.967 -3.197 1.00 0.00 C ATOM 351 O HIS A 25 3.543 -12.401 -4.199 1.00 0.00 O ATOM 352 CB HIS A 25 4.413 -12.985 -0.932 1.00 0.00 C ATOM 353 CG HIS A 25 5.224 -13.850 -0.017 1.00 0.00 C ATOM 354 ND1 HIS A 25 4.729 -14.994 0.573 1.00 0.00 N ATOM 355 CD2 HIS A 25 6.504 -13.734 0.406 1.00 0.00 C ATOM 356 CE1 HIS A 25 5.669 -15.543 1.321 1.00 0.00 C ATOM 357 NE2 HIS A 25 6.756 -14.798 1.237 1.00 0.00 N ATOM 0 H HIS A 25 6.685 -12.129 -1.352 1.00 0.00 H new ATOM 0 HA HIS A 25 5.013 -13.863 -2.797 1.00 0.00 H new ATOM 0 HB2 HIS A 25 4.335 -11.987 -0.500 1.00 0.00 H new ATOM 0 HB3 HIS A 25 3.401 -13.385 -0.995 1.00 0.00 H new ATOM 0 HD1 HIS A 25 3.784 -15.359 0.451 1.00 0.00 H new ATOM 0 HD2 HIS A 25 7.198 -12.951 0.140 1.00 0.00 H new ATOM 0 HE1 HIS A 25 5.566 -16.447 1.902 1.00 0.00 H new ATOM 366 N PHE A 26 4.003 -10.705 -2.794 1.00 0.00 N ATOM 367 CA PHE A 26 3.190 -9.737 -3.522 1.00 0.00 C ATOM 368 C PHE A 26 3.430 -9.846 -5.024 1.00 0.00 C ATOM 369 O PHE A 26 2.487 -9.860 -5.815 1.00 0.00 O ATOM 370 CB PHE A 26 3.502 -8.317 -3.046 1.00 0.00 C ATOM 371 CG PHE A 26 2.761 -7.926 -1.799 1.00 0.00 C ATOM 372 CD1 PHE A 26 3.241 -8.287 -0.550 1.00 0.00 C ATOM 373 CD2 PHE A 26 1.584 -7.199 -1.876 1.00 0.00 C ATOM 374 CE1 PHE A 26 2.562 -7.928 0.599 1.00 0.00 C ATOM 375 CE2 PHE A 26 0.901 -6.837 -0.730 1.00 0.00 C ATOM 376 CZ PHE A 26 1.390 -7.204 0.509 1.00 0.00 C ATOM 0 H PHE A 26 4.467 -10.329 -1.967 1.00 0.00 H new ATOM 0 HA PHE A 26 2.141 -9.958 -3.323 1.00 0.00 H new ATOM 0 HB2 PHE A 26 4.573 -8.230 -2.865 1.00 0.00 H new ATOM 0 HB3 PHE A 26 3.255 -7.613 -3.841 1.00 0.00 H new ATOM 0 HD1 PHE A 26 4.156 -8.855 -0.474 1.00 0.00 H new ATOM 0 HD2 PHE A 26 1.196 -6.912 -2.842 1.00 0.00 H new ATOM 0 HE1 PHE A 26 2.948 -8.214 1.566 1.00 0.00 H new ATOM 0 HE2 PHE A 26 -0.014 -6.268 -0.803 1.00 0.00 H new ATOM 0 HZ PHE A 26 0.856 -6.925 1.406 1.00 0.00 H new ATOM 386 N ALA A 27 4.699 -9.923 -5.411 1.00 0.00 N ATOM 387 CA ALA A 27 5.064 -10.033 -6.818 1.00 0.00 C ATOM 388 C ALA A 27 4.352 -11.207 -7.480 1.00 0.00 C ATOM 389 O ALA A 27 4.023 -11.158 -8.665 1.00 0.00 O ATOM 390 CB ALA A 27 6.572 -10.178 -6.962 1.00 0.00 C ATOM 0 H ALA A 27 5.492 -9.911 -4.769 1.00 0.00 H new ATOM 0 HA ALA A 27 4.748 -9.120 -7.322 1.00 0.00 H new ATOM 0 HB1 ALA A 27 6.831 -10.259 -8.018 1.00 0.00 H new ATOM 0 HB2 ALA A 27 7.064 -9.305 -6.534 1.00 0.00 H new ATOM 0 HB3 ALA A 27 6.903 -11.074 -6.437 1.00 0.00 H new ATOM 396 N ALA A 28 4.117 -12.263 -6.707 1.00 0.00 N ATOM 397 CA ALA A 28 3.442 -13.449 -7.219 1.00 0.00 C ATOM 398 C ALA A 28 1.945 -13.205 -7.375 1.00 0.00 C ATOM 399 O ALA A 28 1.329 -13.659 -8.339 1.00 0.00 O ATOM 400 CB ALA A 28 3.693 -14.636 -6.301 1.00 0.00 C ATOM 0 H ALA A 28 4.384 -12.321 -5.724 1.00 0.00 H new ATOM 0 HA ALA A 28 3.851 -13.673 -8.204 1.00 0.00 H new ATOM 0 HB1 ALA A 28 3.183 -15.515 -6.695 1.00 0.00 H new ATOM 0 HB2 ALA A 28 4.764 -14.832 -6.245 1.00 0.00 H new ATOM 0 HB3 ALA A 28 3.312 -14.412 -5.304 1.00 0.00 H new ATOM 406 N GLY A 29 1.365 -12.486 -6.419 1.00 0.00 N ATOM 407 CA GLY A 29 -0.056 -12.195 -6.469 1.00 0.00 C ATOM 408 C GLY A 29 -0.398 -11.152 -7.514 1.00 0.00 C ATOM 409 O GLY A 29 -1.553 -10.746 -7.642 1.00 0.00 O ATOM 0 H GLY A 29 1.853 -12.100 -5.611 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -0.604 -13.112 -6.683 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -0.387 -11.847 -5.491 1.00 0.00 H new ATOM 413 N GLY A 30 0.609 -10.715 -8.264 1.00 0.00 N ATOM 414 CA GLY A 30 0.389 -9.715 -9.293 1.00 0.00 C ATOM 415 C GLY A 30 0.591 -8.303 -8.781 1.00 0.00 C ATOM 416 O GLY A 30 0.156 -7.338 -9.411 1.00 0.00 O ATOM 0 H GLY A 30 1.573 -11.036 -8.177 1.00 0.00 H new ATOM 0 HA2 GLY A 30 1.070 -9.898 -10.124 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -0.624 -9.816 -9.683 1.00 0.00 H new ATOM 420 N TYR A 31 1.251 -8.180 -7.635 1.00 0.00 N ATOM 421 CA TYR A 31 1.507 -6.875 -7.036 1.00 0.00 C ATOM 422 C TYR A 31 3.005 -6.615 -6.915 1.00 0.00 C ATOM 423 O TYR A 31 3.686 -7.217 -6.085 1.00 0.00 O ATOM 424 CB TYR A 31 0.849 -6.785 -5.658 1.00 0.00 C ATOM 425 CG TYR A 31 -0.646 -7.008 -5.685 1.00 0.00 C ATOM 426 CD1 TYR A 31 -1.522 -5.951 -5.903 1.00 0.00 C ATOM 427 CD2 TYR A 31 -1.183 -8.275 -5.492 1.00 0.00 C ATOM 428 CE1 TYR A 31 -2.889 -6.150 -5.927 1.00 0.00 C ATOM 429 CE2 TYR A 31 -2.549 -8.483 -5.516 1.00 0.00 C ATOM 430 CZ TYR A 31 -3.397 -7.418 -5.734 1.00 0.00 C ATOM 431 OH TYR A 31 -4.758 -7.621 -5.758 1.00 0.00 O ATOM 0 H TYR A 31 1.619 -8.968 -7.102 1.00 0.00 H new ATOM 0 HA TYR A 31 1.077 -6.114 -7.687 1.00 0.00 H new ATOM 0 HB2 TYR A 31 1.306 -7.522 -4.998 1.00 0.00 H new ATOM 0 HB3 TYR A 31 1.054 -5.804 -5.230 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -1.127 -4.957 -6.056 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -0.522 -9.111 -5.320 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -3.556 -5.318 -6.096 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -2.950 -9.474 -5.365 1.00 0.00 H new ATOM 0 HH TYR A 31 -4.950 -8.570 -5.606 1.00 0.00 H new ATOM 441 N SER A 32 3.512 -5.713 -7.750 1.00 0.00 N ATOM 442 CA SER A 32 4.930 -5.374 -7.740 1.00 0.00 C ATOM 443 C SER A 32 5.132 -3.893 -7.436 1.00 0.00 C ATOM 444 O SER A 32 6.253 -3.444 -7.195 1.00 0.00 O ATOM 445 CB SER A 32 5.569 -5.722 -9.085 1.00 0.00 C ATOM 446 OG SER A 32 6.977 -5.826 -8.970 1.00 0.00 O ATOM 0 H SER A 32 2.962 -5.204 -8.442 1.00 0.00 H new ATOM 0 HA SER A 32 5.412 -5.957 -6.956 1.00 0.00 H new ATOM 0 HB2 SER A 32 5.161 -6.664 -9.452 1.00 0.00 H new ATOM 0 HB3 SER A 32 5.317 -4.957 -9.820 1.00 0.00 H new ATOM 0 HG SER A 32 7.300 -5.176 -8.312 1.00 0.00 H new ATOM 452 N SER A 33 4.039 -3.138 -7.449 1.00 0.00 N ATOM 453 CA SER A 33 4.095 -1.706 -7.179 1.00 0.00 C ATOM 454 C SER A 33 3.200 -1.340 -5.998 1.00 0.00 C ATOM 455 O SER A 33 2.402 -2.153 -5.535 1.00 0.00 O ATOM 456 CB SER A 33 3.673 -0.914 -8.418 1.00 0.00 C ATOM 457 OG SER A 33 4.388 -1.342 -9.564 1.00 0.00 O ATOM 0 H SER A 33 3.103 -3.494 -7.644 1.00 0.00 H new ATOM 0 HA SER A 33 5.124 -1.450 -6.926 1.00 0.00 H new ATOM 0 HB2 SER A 33 2.603 -1.038 -8.586 1.00 0.00 H new ATOM 0 HB3 SER A 33 3.849 0.149 -8.252 1.00 0.00 H new ATOM 0 HG SER A 33 4.099 -0.822 -10.343 1.00 0.00 H new ATOM 463 N LEU A 34 3.341 -0.109 -5.517 1.00 0.00 N ATOM 464 CA LEU A 34 2.546 0.366 -4.390 1.00 0.00 C ATOM 465 C LEU A 34 1.166 0.822 -4.852 1.00 0.00 C ATOM 466 O LEU A 34 0.160 0.553 -4.197 1.00 0.00 O ATOM 467 CB LEU A 34 3.265 1.516 -3.681 1.00 0.00 C ATOM 468 CG LEU A 34 4.247 1.089 -2.590 1.00 0.00 C ATOM 469 CD1 LEU A 34 3.553 1.034 -1.238 1.00 0.00 C ATOM 470 CD2 LEU A 34 4.866 -0.258 -2.928 1.00 0.00 C ATOM 0 H LEU A 34 3.998 0.577 -5.889 1.00 0.00 H new ATOM 0 HA LEU A 34 2.421 -0.461 -3.691 1.00 0.00 H new ATOM 0 HB2 LEU A 34 3.804 2.101 -4.426 1.00 0.00 H new ATOM 0 HB3 LEU A 34 2.517 2.174 -3.239 1.00 0.00 H new ATOM 0 HG LEU A 34 5.044 1.830 -2.536 1.00 0.00 H new ATOM 0 HD11 LEU A 34 4.268 0.728 -0.474 1.00 0.00 H new ATOM 0 HD12 LEU A 34 3.158 2.020 -0.991 1.00 0.00 H new ATOM 0 HD13 LEU A 34 2.735 0.315 -1.278 1.00 0.00 H new ATOM 0 HD21 LEU A 34 5.562 -0.546 -2.141 1.00 0.00 H new ATOM 0 HD22 LEU A 34 4.080 -1.009 -3.010 1.00 0.00 H new ATOM 0 HD23 LEU A 34 5.400 -0.186 -3.876 1.00 0.00 H new ATOM 482 N GLY A 35 1.126 1.515 -5.986 1.00 0.00 N ATOM 483 CA GLY A 35 -0.135 1.999 -6.517 1.00 0.00 C ATOM 484 C GLY A 35 -1.198 0.919 -6.558 1.00 0.00 C ATOM 485 O GLY A 35 -2.389 1.207 -6.439 1.00 0.00 O ATOM 0 H GLY A 35 1.945 1.750 -6.547 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -0.488 2.830 -5.906 1.00 0.00 H new ATOM 0 HA3 GLY A 35 0.023 2.388 -7.523 1.00 0.00 H new ATOM 489 N MET A 36 -0.768 -0.327 -6.728 1.00 0.00 N ATOM 490 CA MET A 36 -1.693 -1.453 -6.785 1.00 0.00 C ATOM 491 C MET A 36 -1.850 -2.097 -5.411 1.00 0.00 C ATOM 492 O MET A 36 -2.875 -2.711 -5.116 1.00 0.00 O ATOM 493 CB MET A 36 -1.204 -2.492 -7.796 1.00 0.00 C ATOM 494 CG MET A 36 0.217 -2.967 -7.539 1.00 0.00 C ATOM 495 SD MET A 36 0.904 -3.886 -8.930 1.00 0.00 S ATOM 496 CE MET A 36 0.816 -2.654 -10.227 1.00 0.00 C ATOM 0 H MET A 36 0.214 -0.582 -6.829 1.00 0.00 H new ATOM 0 HA MET A 36 -2.665 -1.077 -7.104 1.00 0.00 H new ATOM 0 HB2 MET A 36 -1.875 -3.351 -7.776 1.00 0.00 H new ATOM 0 HB3 MET A 36 -1.261 -2.067 -8.798 1.00 0.00 H new ATOM 0 HG2 MET A 36 0.851 -2.106 -7.329 1.00 0.00 H new ATOM 0 HG3 MET A 36 0.230 -3.597 -6.650 1.00 0.00 H new ATOM 0 HE1 MET A 36 1.724 -2.694 -10.829 1.00 0.00 H new ATOM 0 HE2 MET A 36 -0.048 -2.854 -10.861 1.00 0.00 H new ATOM 0 HE3 MET A 36 0.719 -1.664 -9.782 1.00 0.00 H new ATOM 506 N VAL A 37 -0.827 -1.954 -4.575 1.00 0.00 N ATOM 507 CA VAL A 37 -0.852 -2.521 -3.232 1.00 0.00 C ATOM 508 C VAL A 37 -1.863 -1.798 -2.349 1.00 0.00 C ATOM 509 O VAL A 37 -2.598 -2.426 -1.587 1.00 0.00 O ATOM 510 CB VAL A 37 0.536 -2.452 -2.568 1.00 0.00 C ATOM 511 CG1 VAL A 37 0.408 -2.541 -1.055 1.00 0.00 C ATOM 512 CG2 VAL A 37 1.436 -3.556 -3.101 1.00 0.00 C ATOM 0 H VAL A 37 0.030 -1.450 -4.804 1.00 0.00 H new ATOM 0 HA VAL A 37 -1.146 -3.566 -3.335 1.00 0.00 H new ATOM 0 HB VAL A 37 0.991 -1.493 -2.815 1.00 0.00 H new ATOM 0 HG11 VAL A 37 1.398 -2.491 -0.602 1.00 0.00 H new ATOM 0 HG12 VAL A 37 -0.199 -1.712 -0.692 1.00 0.00 H new ATOM 0 HG13 VAL A 37 -0.067 -3.484 -0.785 1.00 0.00 H new ATOM 0 HG21 VAL A 37 2.413 -3.493 -2.621 1.00 0.00 H new ATOM 0 HG22 VAL A 37 0.988 -4.526 -2.886 1.00 0.00 H new ATOM 0 HG23 VAL A 37 1.553 -3.442 -4.179 1.00 0.00 H new ATOM 522 N LEU A 38 -1.894 -0.474 -2.456 1.00 0.00 N ATOM 523 CA LEU A 38 -2.815 0.336 -1.667 1.00 0.00 C ATOM 524 C LEU A 38 -4.258 -0.103 -1.896 1.00 0.00 C ATOM 525 O LEU A 38 -5.132 0.142 -1.064 1.00 0.00 O ATOM 526 CB LEU A 38 -2.658 1.816 -2.022 1.00 0.00 C ATOM 527 CG LEU A 38 -1.557 2.551 -1.257 1.00 0.00 C ATOM 528 CD1 LEU A 38 -1.705 2.327 0.240 1.00 0.00 C ATOM 529 CD2 LEU A 38 -0.185 2.097 -1.732 1.00 0.00 C ATOM 0 H LEU A 38 -1.292 0.061 -3.082 1.00 0.00 H new ATOM 0 HA LEU A 38 -2.573 0.194 -0.614 1.00 0.00 H new ATOM 0 HB2 LEU A 38 -2.455 1.898 -3.090 1.00 0.00 H new ATOM 0 HB3 LEU A 38 -3.606 2.321 -1.838 1.00 0.00 H new ATOM 0 HG LEU A 38 -1.654 3.618 -1.455 1.00 0.00 H new ATOM 0 HD11 LEU A 38 -0.912 2.858 0.767 1.00 0.00 H new ATOM 0 HD12 LEU A 38 -2.674 2.701 0.570 1.00 0.00 H new ATOM 0 HD13 LEU A 38 -1.635 1.261 0.457 1.00 0.00 H new ATOM 0 HD21 LEU A 38 0.587 2.630 -1.177 1.00 0.00 H new ATOM 0 HD22 LEU A 38 -0.078 1.025 -1.564 1.00 0.00 H new ATOM 0 HD23 LEU A 38 -0.079 2.310 -2.796 1.00 0.00 H new ATOM 541 N ARG A 39 -4.500 -0.754 -3.029 1.00 0.00 N ATOM 542 CA ARG A 39 -5.837 -1.226 -3.368 1.00 0.00 C ATOM 543 C ARG A 39 -6.082 -2.620 -2.798 1.00 0.00 C ATOM 544 O ARG A 39 -7.225 -3.062 -2.682 1.00 0.00 O ATOM 545 CB ARG A 39 -6.025 -1.244 -4.886 1.00 0.00 C ATOM 546 CG ARG A 39 -5.358 -0.077 -5.596 1.00 0.00 C ATOM 547 CD ARG A 39 -6.304 1.106 -5.734 1.00 0.00 C ATOM 548 NE ARG A 39 -5.981 1.933 -6.894 1.00 0.00 N ATOM 549 CZ ARG A 39 -6.403 1.669 -8.125 1.00 0.00 C ATOM 550 NH1 ARG A 39 -7.162 0.606 -8.356 1.00 0.00 N ATOM 551 NH2 ARG A 39 -6.067 2.469 -9.129 1.00 0.00 N ATOM 0 H ARG A 39 -3.788 -0.967 -3.728 1.00 0.00 H new ATOM 0 HA ARG A 39 -6.560 -0.540 -2.927 1.00 0.00 H new ATOM 0 HB2 ARG A 39 -5.624 -2.177 -5.282 1.00 0.00 H new ATOM 0 HB3 ARG A 39 -7.091 -1.234 -5.112 1.00 0.00 H new ATOM 0 HG2 ARG A 39 -4.471 0.228 -5.042 1.00 0.00 H new ATOM 0 HG3 ARG A 39 -5.024 -0.394 -6.584 1.00 0.00 H new ATOM 0 HD2 ARG A 39 -7.328 0.743 -5.822 1.00 0.00 H new ATOM 0 HD3 ARG A 39 -6.258 1.714 -4.831 1.00 0.00 H new ATOM 0 HE ARG A 39 -5.399 2.759 -6.750 1.00 0.00 H new ATOM 0 HH11 ARG A 39 -7.423 -0.011 -7.587 1.00 0.00 H new ATOM 0 HH12 ARG A 39 -7.485 0.406 -9.303 1.00 0.00 H new ATOM 0 HH21 ARG A 39 -5.484 3.288 -8.956 1.00 0.00 H new ATOM 0 HH22 ARG A 39 -6.392 2.265 -10.074 1.00 0.00 H new ATOM 565 N MET A 40 -5.001 -3.308 -2.446 1.00 0.00 N ATOM 566 CA MET A 40 -5.099 -4.652 -1.887 1.00 0.00 C ATOM 567 C MET A 40 -5.800 -4.628 -0.533 1.00 0.00 C ATOM 568 O MET A 40 -6.188 -3.568 -0.043 1.00 0.00 O ATOM 569 CB MET A 40 -3.707 -5.270 -1.743 1.00 0.00 C ATOM 570 CG MET A 40 -3.086 -5.685 -3.067 1.00 0.00 C ATOM 571 SD MET A 40 -1.566 -6.631 -2.856 1.00 0.00 S ATOM 572 CE MET A 40 -2.071 -7.808 -1.604 1.00 0.00 C ATOM 0 H MET A 40 -4.047 -2.958 -2.538 1.00 0.00 H new ATOM 0 HA MET A 40 -5.690 -5.261 -2.571 1.00 0.00 H new ATOM 0 HB2 MET A 40 -3.049 -4.553 -1.252 1.00 0.00 H new ATOM 0 HB3 MET A 40 -3.771 -6.142 -1.092 1.00 0.00 H new ATOM 0 HG2 MET A 40 -3.805 -6.281 -3.630 1.00 0.00 H new ATOM 0 HG3 MET A 40 -2.876 -4.795 -3.660 1.00 0.00 H new ATOM 0 HE1 MET A 40 -1.682 -7.497 -0.634 1.00 0.00 H new ATOM 0 HE2 MET A 40 -3.159 -7.850 -1.562 1.00 0.00 H new ATOM 0 HE3 MET A 40 -1.679 -8.794 -1.853 1.00 0.00 H new ATOM 582 N ASN A 41 -5.960 -5.804 0.067 1.00 0.00 N ATOM 583 CA ASN A 41 -6.615 -5.917 1.364 1.00 0.00 C ATOM 584 C ASN A 41 -6.432 -7.315 1.946 1.00 0.00 C ATOM 585 O ASN A 41 -6.058 -8.249 1.237 1.00 0.00 O ATOM 586 CB ASN A 41 -8.106 -5.598 1.235 1.00 0.00 C ATOM 587 CG ASN A 41 -8.668 -5.996 -0.116 1.00 0.00 C ATOM 588 OD1 ASN A 41 -8.603 -7.160 -0.509 1.00 0.00 O ATOM 589 ND2 ASN A 41 -9.223 -5.026 -0.834 1.00 0.00 N ATOM 0 H ASN A 41 -5.645 -6.691 -0.325 1.00 0.00 H new ATOM 0 HA ASN A 41 -6.153 -5.198 2.040 1.00 0.00 H new ATOM 0 HB2 ASN A 41 -8.655 -6.117 2.021 1.00 0.00 H new ATOM 0 HB3 ASN A 41 -8.261 -4.530 1.390 1.00 0.00 H new ATOM 0 HD21 ASN A 41 -9.618 -5.233 -1.752 1.00 0.00 H new ATOM 0 HD22 ASN A 41 -9.255 -4.075 -0.468 1.00 0.00 H new ATOM 596 N ALA A 42 -6.698 -7.451 3.241 1.00 0.00 N ATOM 597 CA ALA A 42 -6.565 -8.735 3.918 1.00 0.00 C ATOM 598 C ALA A 42 -6.901 -9.888 2.978 1.00 0.00 C ATOM 599 O ALA A 42 -6.275 -10.946 3.032 1.00 0.00 O ATOM 600 CB ALA A 42 -7.458 -8.778 5.149 1.00 0.00 C ATOM 0 H ALA A 42 -7.007 -6.687 3.842 1.00 0.00 H new ATOM 0 HA ALA A 42 -5.527 -8.847 4.232 1.00 0.00 H new ATOM 0 HB1 ALA A 42 -7.348 -9.743 5.645 1.00 0.00 H new ATOM 0 HB2 ALA A 42 -7.169 -7.982 5.836 1.00 0.00 H new ATOM 0 HB3 ALA A 42 -8.497 -8.640 4.850 1.00 0.00 H new ATOM 606 N GLN A 43 -7.893 -9.676 2.120 1.00 0.00 N ATOM 607 CA GLN A 43 -8.312 -10.700 1.169 1.00 0.00 C ATOM 608 C GLN A 43 -7.187 -11.032 0.195 1.00 0.00 C ATOM 609 O GLN A 43 -6.870 -12.201 -0.027 1.00 0.00 O ATOM 610 CB GLN A 43 -9.549 -10.234 0.399 1.00 0.00 C ATOM 611 CG GLN A 43 -10.284 -11.360 -0.311 1.00 0.00 C ATOM 612 CD GLN A 43 -9.472 -11.969 -1.437 1.00 0.00 C ATOM 613 OE1 GLN A 43 -8.879 -11.255 -2.246 1.00 0.00 O ATOM 614 NE2 GLN A 43 -9.439 -13.295 -1.494 1.00 0.00 N ATOM 0 H GLN A 43 -8.422 -8.806 2.063 1.00 0.00 H new ATOM 0 HA GLN A 43 -8.559 -11.602 1.729 1.00 0.00 H new ATOM 0 HB2 GLN A 43 -10.234 -9.744 1.091 1.00 0.00 H new ATOM 0 HB3 GLN A 43 -9.249 -9.487 -0.336 1.00 0.00 H new ATOM 0 HG2 GLN A 43 -10.536 -12.137 0.411 1.00 0.00 H new ATOM 0 HG3 GLN A 43 -11.224 -10.980 -0.711 1.00 0.00 H new ATOM 0 HE21 GLN A 43 -9.945 -13.848 -0.803 1.00 0.00 H new ATOM 0 HE22 GLN A 43 -8.907 -13.761 -2.229 1.00 0.00 H new ATOM 623 N ASP A 44 -6.587 -9.997 -0.382 1.00 0.00 N ATOM 624 CA ASP A 44 -5.495 -10.179 -1.332 1.00 0.00 C ATOM 625 C ASP A 44 -4.193 -10.507 -0.608 1.00 0.00 C ATOM 626 O ASP A 44 -3.452 -11.402 -1.016 1.00 0.00 O ATOM 627 CB ASP A 44 -5.317 -8.922 -2.184 1.00 0.00 C ATOM 628 CG ASP A 44 -6.495 -8.674 -3.105 1.00 0.00 C ATOM 629 OD1 ASP A 44 -6.857 -9.595 -3.867 1.00 0.00 O ATOM 630 OD2 ASP A 44 -7.057 -7.560 -3.063 1.00 0.00 O ATOM 0 H ASP A 44 -6.838 -9.024 -0.209 1.00 0.00 H new ATOM 0 HA ASP A 44 -5.748 -11.016 -1.982 1.00 0.00 H new ATOM 0 HB2 ASP A 44 -5.183 -8.060 -1.531 1.00 0.00 H new ATOM 0 HB3 ASP A 44 -4.408 -9.016 -2.779 1.00 0.00 H new ATOM 635 N VAL A 45 -3.920 -9.776 0.468 1.00 0.00 N ATOM 636 CA VAL A 45 -2.708 -9.989 1.249 1.00 0.00 C ATOM 637 C VAL A 45 -2.576 -11.447 1.672 1.00 0.00 C ATOM 638 O VAL A 45 -1.565 -12.095 1.398 1.00 0.00 O ATOM 639 CB VAL A 45 -2.686 -9.097 2.505 1.00 0.00 C ATOM 640 CG1 VAL A 45 -1.588 -9.545 3.459 1.00 0.00 C ATOM 641 CG2 VAL A 45 -2.504 -7.637 2.118 1.00 0.00 C ATOM 0 H VAL A 45 -4.522 -9.031 0.819 1.00 0.00 H new ATOM 0 HA VAL A 45 -1.867 -9.722 0.608 1.00 0.00 H new ATOM 0 HB VAL A 45 -3.643 -9.197 3.017 1.00 0.00 H new ATOM 0 HG11 VAL A 45 -1.588 -8.903 4.340 1.00 0.00 H new ATOM 0 HG12 VAL A 45 -1.767 -10.577 3.761 1.00 0.00 H new ATOM 0 HG13 VAL A 45 -0.622 -9.476 2.960 1.00 0.00 H new ATOM 0 HG21 VAL A 45 -2.491 -7.021 3.017 1.00 0.00 H new ATOM 0 HG22 VAL A 45 -1.562 -7.517 1.582 1.00 0.00 H new ATOM 0 HG23 VAL A 45 -3.328 -7.325 1.477 1.00 0.00 H new ATOM 651 N ARG A 46 -3.603 -11.959 2.342 1.00 0.00 N ATOM 652 CA ARG A 46 -3.602 -13.342 2.804 1.00 0.00 C ATOM 653 C ARG A 46 -3.167 -14.287 1.688 1.00 0.00 C ATOM 654 O ARG A 46 -2.356 -15.187 1.905 1.00 0.00 O ATOM 655 CB ARG A 46 -4.992 -13.735 3.308 1.00 0.00 C ATOM 656 CG ARG A 46 -4.970 -14.815 4.377 1.00 0.00 C ATOM 657 CD ARG A 46 -4.545 -16.158 3.803 1.00 0.00 C ATOM 658 NE ARG A 46 -5.326 -16.521 2.624 1.00 0.00 N ATOM 659 CZ ARG A 46 -6.512 -17.117 2.683 1.00 0.00 C ATOM 660 NH1 ARG A 46 -7.050 -17.414 3.858 1.00 0.00 N ATOM 661 NH2 ARG A 46 -7.162 -17.416 1.566 1.00 0.00 N ATOM 0 H ARG A 46 -4.447 -11.437 2.577 1.00 0.00 H new ATOM 0 HA ARG A 46 -2.889 -13.424 3.625 1.00 0.00 H new ATOM 0 HB2 ARG A 46 -5.488 -12.850 3.708 1.00 0.00 H new ATOM 0 HB3 ARG A 46 -5.590 -14.082 2.465 1.00 0.00 H new ATOM 0 HG2 ARG A 46 -4.285 -14.526 5.174 1.00 0.00 H new ATOM 0 HG3 ARG A 46 -5.960 -14.906 4.824 1.00 0.00 H new ATOM 0 HD2 ARG A 46 -3.488 -16.122 3.540 1.00 0.00 H new ATOM 0 HD3 ARG A 46 -4.658 -16.930 4.564 1.00 0.00 H new ATOM 0 HE ARG A 46 -4.940 -16.305 1.705 1.00 0.00 H new ATOM 0 HH11 ARG A 46 -6.553 -17.185 4.719 1.00 0.00 H new ATOM 0 HH12 ARG A 46 -7.961 -17.872 3.901 1.00 0.00 H new ATOM 0 HH21 ARG A 46 -6.751 -17.188 0.660 1.00 0.00 H new ATOM 0 HH22 ARG A 46 -8.072 -17.874 1.613 1.00 0.00 H new ATOM 675 N ALA A 47 -3.713 -14.077 0.495 1.00 0.00 N ATOM 676 CA ALA A 47 -3.381 -14.910 -0.654 1.00 0.00 C ATOM 677 C ALA A 47 -1.873 -14.961 -0.877 1.00 0.00 C ATOM 678 O ALA A 47 -1.332 -15.984 -1.295 1.00 0.00 O ATOM 679 CB ALA A 47 -4.083 -14.393 -1.901 1.00 0.00 C ATOM 0 H ALA A 47 -4.387 -13.337 0.299 1.00 0.00 H new ATOM 0 HA ALA A 47 -3.727 -15.923 -0.449 1.00 0.00 H new ATOM 0 HB1 ALA A 47 -3.826 -15.025 -2.751 1.00 0.00 H new ATOM 0 HB2 ALA A 47 -5.162 -14.414 -1.746 1.00 0.00 H new ATOM 0 HB3 ALA A 47 -3.765 -13.370 -2.100 1.00 0.00 H new ATOM 685 N LEU A 48 -1.200 -13.850 -0.597 1.00 0.00 N ATOM 686 CA LEU A 48 0.246 -13.768 -0.768 1.00 0.00 C ATOM 687 C LEU A 48 0.960 -14.735 0.171 1.00 0.00 C ATOM 688 O LEU A 48 2.079 -15.169 -0.100 1.00 0.00 O ATOM 689 CB LEU A 48 0.730 -12.339 -0.513 1.00 0.00 C ATOM 690 CG LEU A 48 0.074 -11.268 -1.384 1.00 0.00 C ATOM 691 CD1 LEU A 48 0.776 -9.931 -1.207 1.00 0.00 C ATOM 692 CD2 LEU A 48 0.087 -11.690 -2.846 1.00 0.00 C ATOM 0 H LEU A 48 -1.633 -12.994 -0.251 1.00 0.00 H new ATOM 0 HA LEU A 48 0.482 -14.046 -1.795 1.00 0.00 H new ATOM 0 HB2 LEU A 48 0.552 -12.093 0.534 1.00 0.00 H new ATOM 0 HB3 LEU A 48 1.808 -12.303 -0.670 1.00 0.00 H new ATOM 0 HG LEU A 48 -0.963 -11.154 -1.068 1.00 0.00 H new ATOM 0 HD11 LEU A 48 0.295 -9.181 -1.835 1.00 0.00 H new ATOM 0 HD12 LEU A 48 0.715 -9.623 -0.163 1.00 0.00 H new ATOM 0 HD13 LEU A 48 1.823 -10.029 -1.496 1.00 0.00 H new ATOM 0 HD21 LEU A 48 -0.384 -10.916 -3.452 1.00 0.00 H new ATOM 0 HD22 LEU A 48 1.117 -11.832 -3.175 1.00 0.00 H new ATOM 0 HD23 LEU A 48 -0.462 -12.625 -2.960 1.00 0.00 H new ATOM 704 N GLY A 49 0.304 -15.069 1.278 1.00 0.00 N ATOM 705 CA GLY A 49 0.891 -15.982 2.242 1.00 0.00 C ATOM 706 C GLY A 49 0.981 -15.381 3.630 1.00 0.00 C ATOM 707 O GLY A 49 0.912 -16.098 4.629 1.00 0.00 O ATOM 0 H GLY A 49 -0.624 -14.724 1.525 1.00 0.00 H new ATOM 0 HA2 GLY A 49 0.296 -16.894 2.283 1.00 0.00 H new ATOM 0 HA3 GLY A 49 1.889 -16.267 1.907 1.00 0.00 H new ATOM 711 N ILE A 50 1.136 -14.063 3.694 1.00 0.00 N ATOM 712 CA ILE A 50 1.235 -13.367 4.971 1.00 0.00 C ATOM 713 C ILE A 50 -0.075 -13.452 5.747 1.00 0.00 C ATOM 714 O ILE A 50 -1.028 -12.726 5.460 1.00 0.00 O ATOM 715 CB ILE A 50 1.609 -11.886 4.776 1.00 0.00 C ATOM 716 CG1 ILE A 50 2.674 -11.744 3.687 1.00 0.00 C ATOM 717 CG2 ILE A 50 2.100 -11.287 6.086 1.00 0.00 C ATOM 718 CD1 ILE A 50 2.099 -11.523 2.305 1.00 0.00 C ATOM 0 H ILE A 50 1.196 -13.456 2.877 1.00 0.00 H new ATOM 0 HA ILE A 50 2.023 -13.861 5.540 1.00 0.00 H new ATOM 0 HB ILE A 50 0.719 -11.341 4.460 1.00 0.00 H new ATOM 0 HG12 ILE A 50 3.329 -10.909 3.937 1.00 0.00 H new ATOM 0 HG13 ILE A 50 3.292 -12.642 3.675 1.00 0.00 H new ATOM 0 HG21 ILE A 50 2.361 -10.240 5.932 1.00 0.00 H new ATOM 0 HG22 ILE A 50 1.313 -11.359 6.836 1.00 0.00 H new ATOM 0 HG23 ILE A 50 2.979 -11.833 6.429 1.00 0.00 H new ATOM 0 HD11 ILE A 50 2.911 -11.431 1.584 1.00 0.00 H new ATOM 0 HD12 ILE A 50 1.467 -12.369 2.034 1.00 0.00 H new ATOM 0 HD13 ILE A 50 1.504 -10.610 2.300 1.00 0.00 H new ATOM 730 N THR A 51 -0.115 -14.342 6.733 1.00 0.00 N ATOM 731 CA THR A 51 -1.308 -14.522 7.552 1.00 0.00 C ATOM 732 C THR A 51 -1.013 -14.241 9.021 1.00 0.00 C ATOM 733 O THR A 51 -1.925 -14.002 9.812 1.00 0.00 O ATOM 734 CB THR A 51 -1.872 -15.949 7.416 1.00 0.00 C ATOM 735 OG1 THR A 51 -0.883 -16.906 7.809 1.00 0.00 O ATOM 736 CG2 THR A 51 -2.311 -16.223 5.986 1.00 0.00 C ATOM 0 H THR A 51 0.665 -14.950 6.984 1.00 0.00 H new ATOM 0 HA THR A 51 -2.051 -13.810 7.191 1.00 0.00 H new ATOM 0 HB THR A 51 -2.741 -16.037 8.069 1.00 0.00 H new ATOM 0 HG1 THR A 51 -1.250 -17.810 7.721 1.00 0.00 H new ATOM 0 HG21 THR A 51 -2.706 -17.237 5.914 1.00 0.00 H new ATOM 0 HG22 THR A 51 -3.085 -15.511 5.700 1.00 0.00 H new ATOM 0 HG23 THR A 51 -1.457 -16.118 5.317 1.00 0.00 H new ATOM 744 N LEU A 52 0.266 -14.271 9.379 1.00 0.00 N ATOM 745 CA LEU A 52 0.681 -14.019 10.755 1.00 0.00 C ATOM 746 C LEU A 52 0.054 -12.734 11.285 1.00 0.00 C ATOM 747 O LEU A 52 0.442 -11.634 10.893 1.00 0.00 O ATOM 748 CB LEU A 52 2.206 -13.931 10.841 1.00 0.00 C ATOM 749 CG LEU A 52 2.934 -15.275 10.830 1.00 0.00 C ATOM 750 CD1 LEU A 52 2.347 -16.209 11.877 1.00 0.00 C ATOM 751 CD2 LEU A 52 2.862 -15.908 9.449 1.00 0.00 C ATOM 0 H LEU A 52 1.033 -14.467 8.736 1.00 0.00 H new ATOM 0 HA LEU A 52 0.337 -14.850 11.371 1.00 0.00 H new ATOM 0 HB2 LEU A 52 2.568 -13.332 10.005 1.00 0.00 H new ATOM 0 HB3 LEU A 52 2.473 -13.398 11.754 1.00 0.00 H new ATOM 0 HG LEU A 52 3.982 -15.101 11.075 1.00 0.00 H new ATOM 0 HD11 LEU A 52 2.878 -17.161 11.854 1.00 0.00 H new ATOM 0 HD12 LEU A 52 2.450 -15.759 12.865 1.00 0.00 H new ATOM 0 HD13 LEU A 52 1.291 -16.377 11.664 1.00 0.00 H new ATOM 0 HD21 LEU A 52 3.385 -16.864 9.459 1.00 0.00 H new ATOM 0 HD22 LEU A 52 1.819 -16.068 9.176 1.00 0.00 H new ATOM 0 HD23 LEU A 52 3.330 -15.246 8.720 1.00 0.00 H new ATOM 763 N MET A 53 -0.918 -12.882 12.180 1.00 0.00 N ATOM 764 CA MET A 53 -1.598 -11.733 12.766 1.00 0.00 C ATOM 765 C MET A 53 -0.648 -10.546 12.893 1.00 0.00 C ATOM 766 O MET A 53 -0.929 -9.457 12.394 1.00 0.00 O ATOM 767 CB MET A 53 -2.167 -12.095 14.139 1.00 0.00 C ATOM 768 CG MET A 53 -3.538 -12.749 14.075 1.00 0.00 C ATOM 769 SD MET A 53 -3.527 -14.298 13.151 1.00 0.00 S ATOM 770 CE MET A 53 -4.223 -13.765 11.589 1.00 0.00 C ATOM 0 H MET A 53 -1.252 -13.786 12.515 1.00 0.00 H new ATOM 0 HA MET A 53 -2.417 -11.451 12.105 1.00 0.00 H new ATOM 0 HB2 MET A 53 -1.475 -12.769 14.644 1.00 0.00 H new ATOM 0 HB3 MET A 53 -2.232 -11.192 14.746 1.00 0.00 H new ATOM 0 HG2 MET A 53 -3.894 -12.937 15.088 1.00 0.00 H new ATOM 0 HG3 MET A 53 -4.244 -12.059 13.612 1.00 0.00 H new ATOM 0 HE1 MET A 53 -4.183 -14.586 10.874 1.00 0.00 H new ATOM 0 HE2 MET A 53 -5.260 -13.463 11.737 1.00 0.00 H new ATOM 0 HE3 MET A 53 -3.650 -12.921 11.205 1.00 0.00 H new ATOM 780 N GLY A 54 0.478 -10.764 13.566 1.00 0.00 N ATOM 781 CA GLY A 54 1.451 -9.703 13.747 1.00 0.00 C ATOM 782 C GLY A 54 1.868 -9.069 12.435 1.00 0.00 C ATOM 783 O GLY A 54 1.873 -7.844 12.303 1.00 0.00 O ATOM 0 H GLY A 54 0.733 -11.656 13.989 1.00 0.00 H new ATOM 0 HA2 GLY A 54 1.032 -8.937 14.400 1.00 0.00 H new ATOM 0 HA3 GLY A 54 2.331 -10.103 14.250 1.00 0.00 H new ATOM 787 N HIS A 55 2.221 -9.903 11.462 1.00 0.00 N ATOM 788 CA HIS A 55 2.643 -9.416 10.154 1.00 0.00 C ATOM 789 C HIS A 55 1.471 -8.793 9.402 1.00 0.00 C ATOM 790 O HIS A 55 1.510 -7.618 9.039 1.00 0.00 O ATOM 791 CB HIS A 55 3.244 -10.557 9.331 1.00 0.00 C ATOM 792 CG HIS A 55 4.313 -11.318 10.054 1.00 0.00 C ATOM 793 ND1 HIS A 55 4.879 -12.473 9.559 1.00 0.00 N ATOM 794 CD2 HIS A 55 4.920 -11.081 11.240 1.00 0.00 C ATOM 795 CE1 HIS A 55 5.787 -12.916 10.410 1.00 0.00 C ATOM 796 NE2 HIS A 55 5.832 -12.088 11.439 1.00 0.00 N ATOM 0 H HIS A 55 2.223 -10.919 11.555 1.00 0.00 H new ATOM 0 HA HIS A 55 3.402 -8.649 10.307 1.00 0.00 H new ATOM 0 HB2 HIS A 55 2.449 -11.246 9.045 1.00 0.00 H new ATOM 0 HB3 HIS A 55 3.659 -10.150 8.409 1.00 0.00 H new ATOM 0 HD2 HIS A 55 4.724 -10.254 11.906 1.00 0.00 H new ATOM 0 HE1 HIS A 55 6.390 -13.804 10.286 1.00 0.00 H new ATOM 0 HE2 HIS A 55 6.445 -12.182 12.249 1.00 0.00 H new ATOM 805 N GLN A 56 0.432 -9.589 9.170 1.00 0.00 N ATOM 806 CA GLN A 56 -0.749 -9.115 8.460 1.00 0.00 C ATOM 807 C GLN A 56 -1.186 -7.749 8.980 1.00 0.00 C ATOM 808 O GLN A 56 -1.717 -6.929 8.232 1.00 0.00 O ATOM 809 CB GLN A 56 -1.894 -10.119 8.605 1.00 0.00 C ATOM 810 CG GLN A 56 -1.905 -11.189 7.526 1.00 0.00 C ATOM 811 CD GLN A 56 -3.267 -11.833 7.356 1.00 0.00 C ATOM 812 OE1 GLN A 56 -4.100 -11.800 8.263 1.00 0.00 O ATOM 813 NE2 GLN A 56 -3.502 -12.424 6.190 1.00 0.00 N ATOM 0 H GLN A 56 0.385 -10.565 9.464 1.00 0.00 H new ATOM 0 HA GLN A 56 -0.492 -9.016 7.405 1.00 0.00 H new ATOM 0 HB2 GLN A 56 -1.823 -10.600 9.581 1.00 0.00 H new ATOM 0 HB3 GLN A 56 -2.842 -9.582 8.582 1.00 0.00 H new ATOM 0 HG2 GLN A 56 -1.595 -10.747 6.579 1.00 0.00 H new ATOM 0 HG3 GLN A 56 -1.173 -11.957 7.774 1.00 0.00 H new ATOM 0 HE21 GLN A 56 -2.783 -12.428 5.466 1.00 0.00 H new ATOM 0 HE22 GLN A 56 -4.401 -12.874 6.018 1.00 0.00 H new ATOM 822 N LYS A 57 -0.959 -7.512 10.268 1.00 0.00 N ATOM 823 CA LYS A 57 -1.327 -6.245 10.889 1.00 0.00 C ATOM 824 C LYS A 57 -0.427 -5.116 10.398 1.00 0.00 C ATOM 825 O LYS A 57 -0.867 -3.975 10.255 1.00 0.00 O ATOM 826 CB LYS A 57 -1.238 -6.356 12.413 1.00 0.00 C ATOM 827 CG LYS A 57 -2.491 -6.926 13.055 1.00 0.00 C ATOM 828 CD LYS A 57 -2.657 -6.436 14.484 1.00 0.00 C ATOM 829 CE LYS A 57 -1.843 -7.273 15.458 1.00 0.00 C ATOM 830 NZ LYS A 57 -0.405 -6.884 15.456 1.00 0.00 N ATOM 0 H LYS A 57 -0.522 -8.181 10.902 1.00 0.00 H new ATOM 0 HA LYS A 57 -2.354 -6.016 10.606 1.00 0.00 H new ATOM 0 HB2 LYS A 57 -0.387 -6.986 12.674 1.00 0.00 H new ATOM 0 HB3 LYS A 57 -1.043 -5.368 12.830 1.00 0.00 H new ATOM 0 HG2 LYS A 57 -3.364 -6.641 12.468 1.00 0.00 H new ATOM 0 HG3 LYS A 57 -2.443 -8.015 13.046 1.00 0.00 H new ATOM 0 HD2 LYS A 57 -2.346 -5.393 14.551 1.00 0.00 H new ATOM 0 HD3 LYS A 57 -3.710 -6.473 14.763 1.00 0.00 H new ATOM 0 HE2 LYS A 57 -2.249 -7.158 16.463 1.00 0.00 H new ATOM 0 HE3 LYS A 57 -1.935 -8.327 15.196 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 0.079 -7.340 16.255 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 0.036 -7.189 14.565 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 -0.325 -5.851 15.546 1.00 0.00 H new ATOM 844 N LYS A 58 0.835 -5.441 10.139 1.00 0.00 N ATOM 845 CA LYS A 58 1.797 -4.456 9.661 1.00 0.00 C ATOM 846 C LYS A 58 1.529 -4.097 8.203 1.00 0.00 C ATOM 847 O LYS A 58 1.334 -2.928 7.868 1.00 0.00 O ATOM 848 CB LYS A 58 3.223 -4.990 9.812 1.00 0.00 C ATOM 849 CG LYS A 58 3.492 -5.634 11.161 1.00 0.00 C ATOM 850 CD LYS A 58 2.623 -5.029 12.251 1.00 0.00 C ATOM 851 CE LYS A 58 3.251 -5.201 13.625 1.00 0.00 C ATOM 852 NZ LYS A 58 2.857 -4.108 14.556 1.00 0.00 N ATOM 0 H LYS A 58 1.216 -6.381 10.252 1.00 0.00 H new ATOM 0 HA LYS A 58 1.687 -3.555 10.265 1.00 0.00 H new ATOM 0 HB2 LYS A 58 3.414 -5.720 9.026 1.00 0.00 H new ATOM 0 HB3 LYS A 58 3.926 -4.171 9.663 1.00 0.00 H new ATOM 0 HG2 LYS A 58 3.304 -6.706 11.097 1.00 0.00 H new ATOM 0 HG3 LYS A 58 4.543 -5.510 11.421 1.00 0.00 H new ATOM 0 HD2 LYS A 58 2.471 -3.969 12.050 1.00 0.00 H new ATOM 0 HD3 LYS A 58 1.640 -5.500 12.238 1.00 0.00 H new ATOM 0 HE2 LYS A 58 2.950 -6.161 14.044 1.00 0.00 H new ATOM 0 HE3 LYS A 58 4.336 -5.222 13.528 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 3.306 -4.262 15.482 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 3.166 -3.194 14.169 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 1.823 -4.104 14.669 1.00 0.00 H new ATOM 866 N ILE A 59 1.520 -5.108 7.341 1.00 0.00 N ATOM 867 CA ILE A 59 1.273 -4.898 5.920 1.00 0.00 C ATOM 868 C ILE A 59 -0.042 -4.161 5.694 1.00 0.00 C ATOM 869 O ILE A 59 -0.065 -3.070 5.124 1.00 0.00 O ATOM 870 CB ILE A 59 1.240 -6.232 5.151 1.00 0.00 C ATOM 871 CG1 ILE A 59 2.566 -6.976 5.320 1.00 0.00 C ATOM 872 CG2 ILE A 59 0.947 -5.988 3.679 1.00 0.00 C ATOM 873 CD1 ILE A 59 2.606 -8.310 4.607 1.00 0.00 C ATOM 0 H ILE A 59 1.681 -6.081 7.602 1.00 0.00 H new ATOM 0 HA ILE A 59 2.096 -4.291 5.543 1.00 0.00 H new ATOM 0 HB ILE A 59 0.443 -6.851 5.562 1.00 0.00 H new ATOM 0 HG12 ILE A 59 3.375 -6.349 4.946 1.00 0.00 H new ATOM 0 HG13 ILE A 59 2.751 -7.135 6.382 1.00 0.00 H new ATOM 0 HG21 ILE A 59 0.927 -6.940 3.149 1.00 0.00 H new ATOM 0 HG22 ILE A 59 -0.020 -5.496 3.577 1.00 0.00 H new ATOM 0 HG23 ILE A 59 1.724 -5.353 3.254 1.00 0.00 H new ATOM 0 HD11 ILE A 59 3.575 -8.781 4.770 1.00 0.00 H new ATOM 0 HD12 ILE A 59 1.819 -8.955 4.997 1.00 0.00 H new ATOM 0 HD13 ILE A 59 2.453 -8.156 3.539 1.00 0.00 H new ATOM 885 N LEU A 60 -1.137 -4.763 6.146 1.00 0.00 N ATOM 886 CA LEU A 60 -2.458 -4.163 5.994 1.00 0.00 C ATOM 887 C LEU A 60 -2.539 -2.833 6.735 1.00 0.00 C ATOM 888 O LEU A 60 -2.929 -1.815 6.164 1.00 0.00 O ATOM 889 CB LEU A 60 -3.536 -5.117 6.514 1.00 0.00 C ATOM 890 CG LEU A 60 -3.888 -6.270 5.574 1.00 0.00 C ATOM 891 CD1 LEU A 60 -2.727 -7.246 5.469 1.00 0.00 C ATOM 892 CD2 LEU A 60 -5.144 -6.983 6.053 1.00 0.00 C ATOM 0 H LEU A 60 -1.136 -5.666 6.621 1.00 0.00 H new ATOM 0 HA LEU A 60 -2.627 -3.978 4.933 1.00 0.00 H new ATOM 0 HB2 LEU A 60 -3.204 -5.533 7.465 1.00 0.00 H new ATOM 0 HB3 LEU A 60 -4.441 -4.543 6.715 1.00 0.00 H new ATOM 0 HG LEU A 60 -4.082 -5.860 4.583 1.00 0.00 H new ATOM 0 HD11 LEU A 60 -2.996 -8.060 4.796 1.00 0.00 H new ATOM 0 HD12 LEU A 60 -1.850 -6.728 5.080 1.00 0.00 H new ATOM 0 HD13 LEU A 60 -2.501 -7.651 6.456 1.00 0.00 H new ATOM 0 HD21 LEU A 60 -5.380 -7.801 5.372 1.00 0.00 H new ATOM 0 HD22 LEU A 60 -4.977 -7.381 7.054 1.00 0.00 H new ATOM 0 HD23 LEU A 60 -5.976 -6.279 6.076 1.00 0.00 H new ATOM 904 N GLY A 61 -2.168 -2.849 8.012 1.00 0.00 N ATOM 905 CA GLY A 61 -2.206 -1.638 8.811 1.00 0.00 C ATOM 906 C GLY A 61 -1.402 -0.511 8.194 1.00 0.00 C ATOM 907 O GLY A 61 -1.778 0.657 8.294 1.00 0.00 O ATOM 0 H GLY A 61 -1.842 -3.679 8.507 1.00 0.00 H new ATOM 0 HA2 GLY A 61 -3.241 -1.318 8.931 1.00 0.00 H new ATOM 0 HA3 GLY A 61 -1.820 -1.852 9.808 1.00 0.00 H new ATOM 911 N SER A 62 -0.289 -0.860 7.556 1.00 0.00 N ATOM 912 CA SER A 62 0.574 0.132 6.926 1.00 0.00 C ATOM 913 C SER A 62 -0.037 0.633 5.621 1.00 0.00 C ATOM 914 O SER A 62 0.077 1.811 5.281 1.00 0.00 O ATOM 915 CB SER A 62 1.959 -0.462 6.659 1.00 0.00 C ATOM 916 OG SER A 62 2.889 0.549 6.311 1.00 0.00 O ATOM 0 H SER A 62 0.036 -1.822 7.462 1.00 0.00 H new ATOM 0 HA SER A 62 0.674 0.976 7.608 1.00 0.00 H new ATOM 0 HB2 SER A 62 2.308 -0.992 7.545 1.00 0.00 H new ATOM 0 HB3 SER A 62 1.895 -1.194 5.854 1.00 0.00 H new ATOM 0 HG SER A 62 3.766 0.144 6.147 1.00 0.00 H new ATOM 922 N ILE A 63 -0.685 -0.271 4.893 1.00 0.00 N ATOM 923 CA ILE A 63 -1.315 0.079 3.626 1.00 0.00 C ATOM 924 C ILE A 63 -2.536 0.966 3.845 1.00 0.00 C ATOM 925 O ILE A 63 -2.644 2.044 3.262 1.00 0.00 O ATOM 926 CB ILE A 63 -1.741 -1.178 2.844 1.00 0.00 C ATOM 927 CG1 ILE A 63 -0.509 -1.943 2.354 1.00 0.00 C ATOM 928 CG2 ILE A 63 -2.633 -0.795 1.672 1.00 0.00 C ATOM 929 CD1 ILE A 63 -0.829 -3.318 1.811 1.00 0.00 C ATOM 0 H ILE A 63 -0.787 -1.250 5.159 1.00 0.00 H new ATOM 0 HA ILE A 63 -0.572 0.625 3.044 1.00 0.00 H new ATOM 0 HB ILE A 63 -2.308 -1.828 3.511 1.00 0.00 H new ATOM 0 HG12 ILE A 63 -0.015 -1.360 1.577 1.00 0.00 H new ATOM 0 HG13 ILE A 63 0.199 -2.042 3.177 1.00 0.00 H new ATOM 0 HG21 ILE A 63 -2.926 -1.694 1.129 1.00 0.00 H new ATOM 0 HG22 ILE A 63 -3.524 -0.289 2.043 1.00 0.00 H new ATOM 0 HG23 ILE A 63 -2.089 -0.128 1.003 1.00 0.00 H new ATOM 0 HD11 ILE A 63 0.090 -3.802 1.482 1.00 0.00 H new ATOM 0 HD12 ILE A 63 -1.296 -3.918 2.592 1.00 0.00 H new ATOM 0 HD13 ILE A 63 -1.512 -3.226 0.967 1.00 0.00 H new ATOM 941 N GLN A 64 -3.451 0.504 4.691 1.00 0.00 N ATOM 942 CA GLN A 64 -4.664 1.257 4.988 1.00 0.00 C ATOM 943 C GLN A 64 -4.337 2.711 5.314 1.00 0.00 C ATOM 944 O GLN A 64 -5.118 3.616 5.020 1.00 0.00 O ATOM 945 CB GLN A 64 -5.413 0.616 6.158 1.00 0.00 C ATOM 946 CG GLN A 64 -5.026 1.185 7.513 1.00 0.00 C ATOM 947 CD GLN A 64 -5.892 2.359 7.923 1.00 0.00 C ATOM 948 OE1 GLN A 64 -7.120 2.274 7.909 1.00 0.00 O ATOM 949 NE2 GLN A 64 -5.255 3.465 8.291 1.00 0.00 N ATOM 0 H GLN A 64 -3.376 -0.387 5.182 1.00 0.00 H new ATOM 0 HA GLN A 64 -5.300 1.237 4.103 1.00 0.00 H new ATOM 0 HB2 GLN A 64 -6.485 0.750 6.010 1.00 0.00 H new ATOM 0 HB3 GLN A 64 -5.223 -0.457 6.156 1.00 0.00 H new ATOM 0 HG2 GLN A 64 -5.103 0.401 8.267 1.00 0.00 H new ATOM 0 HG3 GLN A 64 -3.983 1.500 7.486 1.00 0.00 H new ATOM 0 HE21 GLN A 64 -4.235 3.491 8.288 1.00 0.00 H new ATOM 0 HE22 GLN A 64 -5.786 4.288 8.577 1.00 0.00 H new ATOM 958 N THR A 65 -3.175 2.928 5.923 1.00 0.00 N ATOM 959 CA THR A 65 -2.745 4.271 6.291 1.00 0.00 C ATOM 960 C THR A 65 -1.997 4.942 5.144 1.00 0.00 C ATOM 961 O THR A 65 -2.149 6.140 4.908 1.00 0.00 O ATOM 962 CB THR A 65 -1.839 4.250 7.536 1.00 0.00 C ATOM 963 OG1 THR A 65 -1.441 5.583 7.876 1.00 0.00 O ATOM 964 CG2 THR A 65 -0.605 3.394 7.293 1.00 0.00 C ATOM 0 H THR A 65 -2.515 2.191 6.172 1.00 0.00 H new ATOM 0 HA THR A 65 -3.647 4.841 6.517 1.00 0.00 H new ATOM 0 HB THR A 65 -2.405 3.819 8.362 1.00 0.00 H new ATOM 0 HG1 THR A 65 -0.866 5.560 8.670 1.00 0.00 H new ATOM 0 HG21 THR A 65 0.020 3.394 8.186 1.00 0.00 H new ATOM 0 HG22 THR A 65 -0.910 2.373 7.064 1.00 0.00 H new ATOM 0 HG23 THR A 65 -0.039 3.801 6.455 1.00 0.00 H new ATOM 972 N MET A 66 -1.190 4.161 4.433 1.00 0.00 N ATOM 973 CA MET A 66 -0.420 4.681 3.309 1.00 0.00 C ATOM 974 C MET A 66 -1.333 5.353 2.289 1.00 0.00 C ATOM 975 O MET A 66 -0.949 6.332 1.649 1.00 0.00 O ATOM 976 CB MET A 66 0.370 3.554 2.640 1.00 0.00 C ATOM 977 CG MET A 66 1.759 3.355 3.224 1.00 0.00 C ATOM 978 SD MET A 66 2.896 2.575 2.062 1.00 0.00 S ATOM 979 CE MET A 66 2.039 1.038 1.729 1.00 0.00 C ATOM 0 H MET A 66 -1.052 3.167 4.615 1.00 0.00 H new ATOM 0 HA MET A 66 0.277 5.426 3.692 1.00 0.00 H new ATOM 0 HB2 MET A 66 -0.191 2.624 2.733 1.00 0.00 H new ATOM 0 HB3 MET A 66 0.460 3.767 1.575 1.00 0.00 H new ATOM 0 HG2 MET A 66 2.163 4.321 3.528 1.00 0.00 H new ATOM 0 HG3 MET A 66 1.687 2.742 4.122 1.00 0.00 H new ATOM 0 HE1 MET A 66 2.667 0.398 1.109 1.00 0.00 H new ATOM 0 HE2 MET A 66 1.821 0.532 2.669 1.00 0.00 H new ATOM 0 HE3 MET A 66 1.106 1.248 1.205 1.00 0.00 H new