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 53 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Set 1.2: A 56 GLN : amide:sc= -4.92! C(o=-4.9!,f=-4!) USER MOD Set 2.1: A 19 MET CE :methyl -97:sc= -0.151 (180deg=-0.905) USER MOD Set 2.2: A 22 TYR OH : rot -151:sc= 1.1 USER MOD Set 2.3: A 55 HIS : no HD1:sc= -1.37 K(o=-0.42,f=-11!) USER MOD Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 25 HIS : no HE2:sc= -3.66! C(o=-3.7!,f=-4.1!) USER MOD Single : A 31 TYR OH : rot 16:sc= 0.133 USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD Single : A 36 MET CE :methyl -155:sc= -0.13 (180deg=-0.618) USER MOD Single : A 40 MET CE :methyl -122:sc= -5.53! (180deg=-9.09!) USER MOD Single : A 41 ASN : amide:sc= -2.18 X(o=-2.2,f=-2.4) USER MOD Single : A 43 GLN : amide:sc= -0.044 K(o=-0.044,f=-1.7!) USER MOD Single : A 51 THR OG1 : rot 180:sc= 0 USER MOD Single : A 57 LYS NZ :NH3+ 135:sc= 0.352 (180deg=-0.544) USER MOD Single : A 58 LYS NZ :NH3+ -145:sc= 0.109 (180deg=0) USER MOD Single : A 62 SER OG : rot 80:sc= 0.308 USER MOD Single : A 64 GLN : amide:sc= -0.148 K(o=-0.15,f=-1) USER MOD Single : A 65 THR OG1 : rot 180:sc= 0 USER MOD Single : A 66 MET CE :methyl -171:sc= -4.32 (180deg=-4.65!) USER MOD ----------------------------------------------------------------- ATOM 66 N LEU A 8 7.468 3.999 -5.070 1.00 0.00 N ATOM 67 CA LEU A 8 8.443 3.034 -4.575 1.00 0.00 C ATOM 68 C LEU A 8 8.025 1.610 -4.926 1.00 0.00 C ATOM 69 O LEU A 8 7.005 1.392 -5.581 1.00 0.00 O ATOM 70 CB LEU A 8 8.604 3.172 -3.059 1.00 0.00 C ATOM 71 CG LEU A 8 7.337 2.904 -2.247 1.00 0.00 C ATOM 72 CD1 LEU A 8 7.150 1.411 -2.025 1.00 0.00 C ATOM 73 CD2 LEU A 8 7.391 3.640 -0.917 1.00 0.00 C ATOM 0 HA LEU A 8 9.399 3.242 -5.055 1.00 0.00 H new ATOM 0 HB2 LEU A 8 9.382 2.484 -2.727 1.00 0.00 H new ATOM 0 HB3 LEU A 8 8.954 4.180 -2.836 1.00 0.00 H new ATOM 0 HG LEU A 8 6.482 3.276 -2.811 1.00 0.00 H new ATOM 0 HD11 LEU A 8 6.243 1.240 -1.445 1.00 0.00 H new ATOM 0 HD12 LEU A 8 7.065 0.908 -2.988 1.00 0.00 H new ATOM 0 HD13 LEU A 8 8.008 1.014 -1.482 1.00 0.00 H new ATOM 0 HD21 LEU A 8 6.481 3.438 -0.352 1.00 0.00 H new ATOM 0 HD22 LEU A 8 8.255 3.299 -0.347 1.00 0.00 H new ATOM 0 HD23 LEU A 8 7.476 4.712 -1.097 1.00 0.00 H new ATOM 85 N THR A 9 8.822 0.640 -4.487 1.00 0.00 N ATOM 86 CA THR A 9 8.537 -0.764 -4.755 1.00 0.00 C ATOM 87 C THR A 9 7.980 -1.458 -3.518 1.00 0.00 C ATOM 88 O THR A 9 8.330 -1.112 -2.389 1.00 0.00 O ATOM 89 CB THR A 9 9.798 -1.513 -5.226 1.00 0.00 C ATOM 90 OG1 THR A 9 9.450 -2.832 -5.661 1.00 0.00 O ATOM 91 CG2 THR A 9 10.827 -1.596 -4.109 1.00 0.00 C ATOM 0 H THR A 9 9.670 0.802 -3.944 1.00 0.00 H new ATOM 0 HA THR A 9 7.791 -0.789 -5.549 1.00 0.00 H new ATOM 0 HB THR A 9 10.233 -0.960 -6.058 1.00 0.00 H new ATOM 0 HG1 THR A 9 10.257 -3.301 -5.960 1.00 0.00 H new ATOM 0 HG21 THR A 9 11.708 -2.129 -4.465 1.00 0.00 H new ATOM 0 HG22 THR A 9 11.111 -0.590 -3.801 1.00 0.00 H new ATOM 0 HG23 THR A 9 10.400 -2.129 -3.259 1.00 0.00 H new ATOM 99 N VAL A 10 7.111 -2.440 -3.736 1.00 0.00 N ATOM 100 CA VAL A 10 6.507 -3.185 -2.638 1.00 0.00 C ATOM 101 C VAL A 10 7.532 -3.490 -1.552 1.00 0.00 C ATOM 102 O VAL A 10 7.200 -3.546 -0.368 1.00 0.00 O ATOM 103 CB VAL A 10 5.888 -4.507 -3.130 1.00 0.00 C ATOM 104 CG1 VAL A 10 5.625 -5.442 -1.960 1.00 0.00 C ATOM 105 CG2 VAL A 10 4.607 -4.238 -3.906 1.00 0.00 C ATOM 0 H VAL A 10 6.809 -2.738 -4.664 1.00 0.00 H new ATOM 0 HA VAL A 10 5.719 -2.556 -2.224 1.00 0.00 H new ATOM 0 HB VAL A 10 6.597 -4.993 -3.800 1.00 0.00 H new ATOM 0 HG11 VAL A 10 5.188 -6.370 -2.327 1.00 0.00 H new ATOM 0 HG12 VAL A 10 6.563 -5.660 -1.450 1.00 0.00 H new ATOM 0 HG13 VAL A 10 4.935 -4.967 -1.263 1.00 0.00 H new ATOM 0 HG21 VAL A 10 4.183 -5.183 -4.246 1.00 0.00 H new ATOM 0 HG22 VAL A 10 3.890 -3.730 -3.261 1.00 0.00 H new ATOM 0 HG23 VAL A 10 4.829 -3.609 -4.768 1.00 0.00 H new ATOM 115 N GLY A 11 8.781 -3.688 -1.963 1.00 0.00 N ATOM 116 CA GLY A 11 9.836 -3.985 -1.012 1.00 0.00 C ATOM 117 C GLY A 11 10.179 -2.797 -0.135 1.00 0.00 C ATOM 118 O GLY A 11 10.239 -2.916 1.089 1.00 0.00 O ATOM 0 H GLY A 11 9.081 -3.648 -2.937 1.00 0.00 H new ATOM 0 HA2 GLY A 11 9.529 -4.820 -0.383 1.00 0.00 H new ATOM 0 HA3 GLY A 11 10.728 -4.304 -1.552 1.00 0.00 H new ATOM 122 N ASP A 12 10.405 -1.647 -0.762 1.00 0.00 N ATOM 123 CA ASP A 12 10.744 -0.432 -0.031 1.00 0.00 C ATOM 124 C ASP A 12 9.755 -0.187 1.105 1.00 0.00 C ATOM 125 O ASP A 12 10.130 -0.186 2.277 1.00 0.00 O ATOM 126 CB ASP A 12 10.761 0.770 -0.977 1.00 0.00 C ATOM 127 CG ASP A 12 12.131 1.016 -1.577 1.00 0.00 C ATOM 128 OD1 ASP A 12 13.092 1.210 -0.802 1.00 0.00 O ATOM 129 OD2 ASP A 12 12.244 1.013 -2.820 1.00 0.00 O ATOM 0 H ASP A 12 10.359 -1.531 -1.774 1.00 0.00 H new ATOM 0 HA ASP A 12 11.738 -0.561 0.398 1.00 0.00 H new ATOM 0 HB2 ASP A 12 10.040 0.608 -1.779 1.00 0.00 H new ATOM 0 HB3 ASP A 12 10.440 1.660 -0.435 1.00 0.00 H new ATOM 134 N TRP A 13 8.493 0.020 0.749 1.00 0.00 N ATOM 135 CA TRP A 13 7.451 0.268 1.738 1.00 0.00 C ATOM 136 C TRP A 13 7.467 -0.802 2.824 1.00 0.00 C ATOM 137 O TRP A 13 7.696 -0.507 3.997 1.00 0.00 O ATOM 138 CB TRP A 13 6.078 0.307 1.064 1.00 0.00 C ATOM 139 CG TRP A 13 5.009 -0.388 1.852 1.00 0.00 C ATOM 140 CD1 TRP A 13 4.556 -0.050 3.095 1.00 0.00 C ATOM 141 CD2 TRP A 13 4.261 -1.541 1.450 1.00 0.00 C ATOM 142 NE1 TRP A 13 3.572 -0.923 3.490 1.00 0.00 N ATOM 143 CE2 TRP A 13 3.372 -1.847 2.499 1.00 0.00 C ATOM 144 CE3 TRP A 13 4.255 -2.343 0.306 1.00 0.00 C ATOM 145 CZ2 TRP A 13 2.488 -2.921 2.435 1.00 0.00 C ATOM 146 CZ3 TRP A 13 3.377 -3.409 0.244 1.00 0.00 C ATOM 147 CH2 TRP A 13 2.503 -3.689 1.303 1.00 0.00 C ATOM 0 H TRP A 13 8.166 0.021 -0.217 1.00 0.00 H new ATOM 0 HA TRP A 13 7.648 1.234 2.202 1.00 0.00 H new ATOM 0 HB2 TRP A 13 5.787 1.346 0.908 1.00 0.00 H new ATOM 0 HB3 TRP A 13 6.151 -0.154 0.079 1.00 0.00 H new ATOM 0 HD1 TRP A 13 4.918 0.782 3.681 1.00 0.00 H new ATOM 0 HE1 TRP A 13 3.071 -0.889 4.378 1.00 0.00 H new ATOM 0 HE3 TRP A 13 4.924 -2.134 -0.515 1.00 0.00 H new ATOM 0 HZ2 TRP A 13 1.814 -3.140 3.250 1.00 0.00 H new ATOM 0 HZ3 TRP A 13 3.364 -4.036 -0.635 1.00 0.00 H new ATOM 0 HH2 TRP A 13 1.828 -4.528 1.224 1.00 0.00 H new ATOM 158 N LEU A 14 7.222 -2.046 2.427 1.00 0.00 N ATOM 159 CA LEU A 14 7.208 -3.161 3.368 1.00 0.00 C ATOM 160 C LEU A 14 8.419 -3.106 4.294 1.00 0.00 C ATOM 161 O LEU A 14 8.295 -3.281 5.506 1.00 0.00 O ATOM 162 CB LEU A 14 7.188 -4.492 2.613 1.00 0.00 C ATOM 163 CG LEU A 14 5.834 -4.877 2.016 1.00 0.00 C ATOM 164 CD1 LEU A 14 5.986 -6.048 1.058 1.00 0.00 C ATOM 165 CD2 LEU A 14 4.843 -5.214 3.119 1.00 0.00 C ATOM 0 H LEU A 14 7.030 -2.308 1.460 1.00 0.00 H new ATOM 0 HA LEU A 14 6.306 -3.082 3.974 1.00 0.00 H new ATOM 0 HB2 LEU A 14 7.923 -4.447 1.809 1.00 0.00 H new ATOM 0 HB3 LEU A 14 7.506 -5.283 3.293 1.00 0.00 H new ATOM 0 HG LEU A 14 5.449 -4.024 1.456 1.00 0.00 H new ATOM 0 HD11 LEU A 14 5.012 -6.308 0.643 1.00 0.00 H new ATOM 0 HD12 LEU A 14 6.663 -5.771 0.249 1.00 0.00 H new ATOM 0 HD13 LEU A 14 6.393 -6.906 1.594 1.00 0.00 H new ATOM 0 HD21 LEU A 14 3.885 -5.486 2.677 1.00 0.00 H new ATOM 0 HD22 LEU A 14 5.222 -6.051 3.706 1.00 0.00 H new ATOM 0 HD23 LEU A 14 4.711 -4.347 3.767 1.00 0.00 H new ATOM 177 N ASP A 15 9.589 -2.863 3.714 1.00 0.00 N ATOM 178 CA ASP A 15 10.824 -2.784 4.486 1.00 0.00 C ATOM 179 C ASP A 15 10.641 -1.896 5.713 1.00 0.00 C ATOM 180 O ASP A 15 11.087 -2.235 6.809 1.00 0.00 O ATOM 181 CB ASP A 15 11.961 -2.246 3.616 1.00 0.00 C ATOM 182 CG ASP A 15 13.326 -2.666 4.124 1.00 0.00 C ATOM 183 OD1 ASP A 15 13.492 -3.854 4.470 1.00 0.00 O ATOM 184 OD2 ASP A 15 14.230 -1.805 4.175 1.00 0.00 O ATOM 0 H ASP A 15 9.708 -2.717 2.712 1.00 0.00 H new ATOM 0 HA ASP A 15 11.079 -3.789 4.822 1.00 0.00 H new ATOM 0 HB2 ASP A 15 11.832 -2.601 2.594 1.00 0.00 H new ATOM 0 HB3 ASP A 15 11.907 -1.158 3.585 1.00 0.00 H new ATOM 189 N SER A 16 9.984 -0.756 5.520 1.00 0.00 N ATOM 190 CA SER A 16 9.747 0.183 6.610 1.00 0.00 C ATOM 191 C SER A 16 9.136 -0.526 7.815 1.00 0.00 C ATOM 192 O SER A 16 9.544 -0.299 8.954 1.00 0.00 O ATOM 193 CB SER A 16 8.825 1.312 6.146 1.00 0.00 C ATOM 194 OG SER A 16 8.467 2.155 7.228 1.00 0.00 O ATOM 0 H SER A 16 9.607 -0.461 4.619 1.00 0.00 H new ATOM 0 HA SER A 16 10.706 0.606 6.908 1.00 0.00 H new ATOM 0 HB2 SER A 16 9.323 1.898 5.373 1.00 0.00 H new ATOM 0 HB3 SER A 16 7.926 0.890 5.697 1.00 0.00 H new ATOM 0 HG SER A 16 7.879 2.869 6.905 1.00 0.00 H new ATOM 200 N ILE A 17 8.156 -1.384 7.554 1.00 0.00 N ATOM 201 CA ILE A 17 7.489 -2.127 8.616 1.00 0.00 C ATOM 202 C ILE A 17 8.131 -3.496 8.816 1.00 0.00 C ATOM 203 O ILE A 17 7.546 -4.382 9.440 1.00 0.00 O ATOM 204 CB ILE A 17 5.990 -2.314 8.317 1.00 0.00 C ATOM 205 CG1 ILE A 17 5.800 -3.026 6.976 1.00 0.00 C ATOM 206 CG2 ILE A 17 5.279 -0.969 8.313 1.00 0.00 C ATOM 207 CD1 ILE A 17 4.350 -3.271 6.622 1.00 0.00 C ATOM 0 H ILE A 17 7.806 -1.582 6.617 1.00 0.00 H new ATOM 0 HA ILE A 17 7.598 -1.540 9.528 1.00 0.00 H new ATOM 0 HB ILE A 17 5.553 -2.932 9.101 1.00 0.00 H new ATOM 0 HG12 ILE A 17 6.262 -2.430 6.189 1.00 0.00 H new ATOM 0 HG13 ILE A 17 6.325 -3.981 7.003 1.00 0.00 H new ATOM 0 HG21 ILE A 17 4.220 -1.118 8.100 1.00 0.00 H new ATOM 0 HG22 ILE A 17 5.390 -0.496 9.289 1.00 0.00 H new ATOM 0 HG23 ILE A 17 5.716 -0.328 7.547 1.00 0.00 H new ATOM 0 HD11 ILE A 17 4.291 -3.779 5.659 1.00 0.00 H new ATOM 0 HD12 ILE A 17 3.888 -3.893 7.389 1.00 0.00 H new ATOM 0 HD13 ILE A 17 3.824 -2.318 6.562 1.00 0.00 H new ATOM 219 N ARG A 18 9.337 -3.662 8.283 1.00 0.00 N ATOM 220 CA ARG A 18 10.059 -4.922 8.403 1.00 0.00 C ATOM 221 C ARG A 18 9.254 -6.069 7.798 1.00 0.00 C ATOM 222 O ARG A 18 9.307 -7.200 8.281 1.00 0.00 O ATOM 223 CB ARG A 18 10.366 -5.221 9.872 1.00 0.00 C ATOM 224 CG ARG A 18 11.214 -4.154 10.546 1.00 0.00 C ATOM 225 CD ARG A 18 11.224 -4.322 12.057 1.00 0.00 C ATOM 226 NE ARG A 18 9.881 -4.236 12.626 1.00 0.00 N ATOM 227 CZ ARG A 18 9.538 -4.786 13.785 1.00 0.00 C ATOM 228 NH1 ARG A 18 10.434 -5.457 14.495 1.00 0.00 N ATOM 229 NH2 ARG A 18 8.296 -4.664 14.237 1.00 0.00 N ATOM 0 H ARG A 18 9.835 -2.939 7.764 1.00 0.00 H new ATOM 0 HA ARG A 18 10.996 -4.828 7.854 1.00 0.00 H new ATOM 0 HB2 ARG A 18 9.428 -5.325 10.417 1.00 0.00 H new ATOM 0 HB3 ARG A 18 10.882 -6.179 9.939 1.00 0.00 H new ATOM 0 HG2 ARG A 18 12.234 -4.205 10.166 1.00 0.00 H new ATOM 0 HG3 ARG A 18 10.829 -3.167 10.291 1.00 0.00 H new ATOM 0 HD2 ARG A 18 11.665 -5.286 12.312 1.00 0.00 H new ATOM 0 HD3 ARG A 18 11.857 -3.554 12.503 1.00 0.00 H new ATOM 0 HE ARG A 18 9.168 -3.726 12.105 1.00 0.00 H new ATOM 0 HH11 ARG A 18 11.390 -5.552 14.151 1.00 0.00 H new ATOM 0 HH12 ARG A 18 10.168 -5.878 15.385 1.00 0.00 H new ATOM 0 HH21 ARG A 18 7.604 -4.147 13.694 1.00 0.00 H new ATOM 0 HH22 ARG A 18 8.033 -5.087 15.127 1.00 0.00 H new ATOM 243 N MET A 19 8.511 -5.769 6.738 1.00 0.00 N ATOM 244 CA MET A 19 7.696 -6.775 6.067 1.00 0.00 C ATOM 245 C MET A 19 8.211 -7.038 4.656 1.00 0.00 C ATOM 246 O MET A 19 7.679 -7.884 3.938 1.00 0.00 O ATOM 247 CB MET A 19 6.234 -6.325 6.013 1.00 0.00 C ATOM 248 CG MET A 19 5.572 -6.248 7.379 1.00 0.00 C ATOM 249 SD MET A 19 5.074 -7.865 8.003 1.00 0.00 S ATOM 250 CE MET A 19 6.321 -8.142 9.258 1.00 0.00 C ATOM 0 H MET A 19 8.456 -4.838 6.325 1.00 0.00 H new ATOM 0 HA MET A 19 7.763 -7.701 6.638 1.00 0.00 H new ATOM 0 HB2 MET A 19 6.181 -5.346 5.537 1.00 0.00 H new ATOM 0 HB3 MET A 19 5.672 -7.016 5.384 1.00 0.00 H new ATOM 0 HG2 MET A 19 6.261 -5.786 8.087 1.00 0.00 H new ATOM 0 HG3 MET A 19 4.697 -5.601 7.318 1.00 0.00 H new ATOM 0 HE1 MET A 19 7.119 -8.760 8.847 1.00 0.00 H new ATOM 0 HE2 MET A 19 6.732 -7.185 9.580 1.00 0.00 H new ATOM 0 HE3 MET A 19 5.872 -8.650 10.112 1.00 0.00 H new ATOM 260 N GLY A 20 9.251 -6.308 4.264 1.00 0.00 N ATOM 261 CA GLY A 20 9.820 -6.478 2.940 1.00 0.00 C ATOM 262 C GLY A 20 10.083 -7.932 2.604 1.00 0.00 C ATOM 263 O GLY A 20 10.120 -8.309 1.432 1.00 0.00 O ATOM 0 H GLY A 20 9.709 -5.602 4.840 1.00 0.00 H new ATOM 0 HA2 GLY A 20 9.142 -6.054 2.199 1.00 0.00 H new ATOM 0 HA3 GLY A 20 10.753 -5.919 2.875 1.00 0.00 H new ATOM 267 N ARG A 21 10.267 -8.752 3.634 1.00 0.00 N ATOM 268 CA ARG A 21 10.531 -10.173 3.442 1.00 0.00 C ATOM 269 C ARG A 21 9.402 -10.834 2.656 1.00 0.00 C ATOM 270 O ARG A 21 9.627 -11.789 1.913 1.00 0.00 O ATOM 271 CB ARG A 21 10.702 -10.869 4.793 1.00 0.00 C ATOM 272 CG ARG A 21 9.397 -11.061 5.549 1.00 0.00 C ATOM 273 CD ARG A 21 9.621 -11.771 6.875 1.00 0.00 C ATOM 274 NE ARG A 21 10.023 -10.845 7.930 1.00 0.00 N ATOM 275 CZ ARG A 21 11.282 -10.488 8.155 1.00 0.00 C ATOM 276 NH1 ARG A 21 12.258 -10.977 7.401 1.00 0.00 N ATOM 277 NH2 ARG A 21 11.569 -9.641 9.135 1.00 0.00 N ATOM 0 H ARG A 21 10.238 -8.457 4.610 1.00 0.00 H new ATOM 0 HA ARG A 21 11.454 -10.272 2.871 1.00 0.00 H new ATOM 0 HB2 ARG A 21 11.167 -11.842 4.635 1.00 0.00 H new ATOM 0 HB3 ARG A 21 11.386 -10.285 5.409 1.00 0.00 H new ATOM 0 HG2 ARG A 21 8.933 -10.091 5.728 1.00 0.00 H new ATOM 0 HG3 ARG A 21 8.703 -11.639 4.938 1.00 0.00 H new ATOM 0 HD2 ARG A 21 8.705 -12.283 7.171 1.00 0.00 H new ATOM 0 HD3 ARG A 21 10.388 -12.536 6.752 1.00 0.00 H new ATOM 0 HE ARG A 21 9.296 -10.450 8.527 1.00 0.00 H new ATOM 0 HH11 ARG A 21 12.042 -11.629 6.647 1.00 0.00 H new ATOM 0 HH12 ARG A 21 13.224 -10.701 7.576 1.00 0.00 H new ATOM 0 HH21 ARG A 21 10.822 -9.263 9.717 1.00 0.00 H new ATOM 0 HH22 ARG A 21 12.537 -9.368 9.306 1.00 0.00 H new ATOM 291 N TYR A 22 8.190 -10.320 2.827 1.00 0.00 N ATOM 292 CA TYR A 22 7.025 -10.862 2.137 1.00 0.00 C ATOM 293 C TYR A 22 6.858 -10.220 0.763 1.00 0.00 C ATOM 294 O TYR A 22 6.047 -10.666 -0.049 1.00 0.00 O ATOM 295 CB TYR A 22 5.763 -10.642 2.972 1.00 0.00 C ATOM 296 CG TYR A 22 5.666 -11.552 4.175 1.00 0.00 C ATOM 297 CD1 TYR A 22 5.668 -12.934 4.028 1.00 0.00 C ATOM 298 CD2 TYR A 22 5.573 -11.031 5.460 1.00 0.00 C ATOM 299 CE1 TYR A 22 5.580 -13.769 5.124 1.00 0.00 C ATOM 300 CE2 TYR A 22 5.485 -11.859 6.562 1.00 0.00 C ATOM 301 CZ TYR A 22 5.489 -13.227 6.389 1.00 0.00 C ATOM 302 OH TYR A 22 5.400 -14.055 7.485 1.00 0.00 O ATOM 0 H TYR A 22 7.988 -9.528 3.438 1.00 0.00 H new ATOM 0 HA TYR A 22 7.180 -11.932 2.001 1.00 0.00 H new ATOM 0 HB2 TYR A 22 5.736 -9.605 3.308 1.00 0.00 H new ATOM 0 HB3 TYR A 22 4.888 -10.795 2.340 1.00 0.00 H new ATOM 0 HD1 TYR A 22 5.740 -13.362 3.039 1.00 0.00 H new ATOM 0 HD2 TYR A 22 5.569 -9.960 5.599 1.00 0.00 H new ATOM 0 HE1 TYR A 22 5.582 -14.841 4.991 1.00 0.00 H new ATOM 0 HE2 TYR A 22 5.413 -11.437 7.554 1.00 0.00 H new ATOM 0 HH TYR A 22 4.900 -13.603 8.197 1.00 0.00 H new ATOM 312 N ARG A 23 7.632 -9.169 0.510 1.00 0.00 N ATOM 313 CA ARG A 23 7.571 -8.464 -0.764 1.00 0.00 C ATOM 314 C ARG A 23 7.565 -9.449 -1.930 1.00 0.00 C ATOM 315 O ARG A 23 6.812 -9.284 -2.891 1.00 0.00 O ATOM 316 CB ARG A 23 8.756 -7.506 -0.899 1.00 0.00 C ATOM 317 CG ARG A 23 10.033 -8.179 -1.374 1.00 0.00 C ATOM 318 CD ARG A 23 11.245 -7.285 -1.165 1.00 0.00 C ATOM 319 NE ARG A 23 12.328 -7.605 -2.092 1.00 0.00 N ATOM 320 CZ ARG A 23 13.604 -7.324 -1.855 1.00 0.00 C ATOM 321 NH1 ARG A 23 13.957 -6.722 -0.728 1.00 0.00 N ATOM 322 NH2 ARG A 23 14.532 -7.647 -2.747 1.00 0.00 N ATOM 0 H ARG A 23 8.309 -8.787 1.171 1.00 0.00 H new ATOM 0 HA ARG A 23 6.644 -7.891 -0.789 1.00 0.00 H new ATOM 0 HB2 ARG A 23 8.492 -6.712 -1.598 1.00 0.00 H new ATOM 0 HB3 ARG A 23 8.942 -7.033 0.065 1.00 0.00 H new ATOM 0 HG2 ARG A 23 10.174 -9.116 -0.835 1.00 0.00 H new ATOM 0 HG3 ARG A 23 9.942 -8.429 -2.431 1.00 0.00 H new ATOM 0 HD2 ARG A 23 10.953 -6.243 -1.294 1.00 0.00 H new ATOM 0 HD3 ARG A 23 11.602 -7.391 -0.140 1.00 0.00 H new ATOM 0 HE ARG A 23 12.091 -8.069 -2.969 1.00 0.00 H new ATOM 0 HH11 ARG A 23 13.247 -6.473 -0.039 1.00 0.00 H new ATOM 0 HH12 ARG A 23 14.938 -6.508 -0.550 1.00 0.00 H new ATOM 0 HH21 ARG A 23 14.265 -8.111 -3.615 1.00 0.00 H new ATOM 0 HH22 ARG A 23 15.512 -7.431 -2.564 1.00 0.00 H new ATOM 336 N ASP A 24 8.408 -10.471 -1.839 1.00 0.00 N ATOM 337 CA ASP A 24 8.499 -11.482 -2.886 1.00 0.00 C ATOM 338 C ASP A 24 7.133 -12.102 -3.163 1.00 0.00 C ATOM 339 O ASP A 24 6.833 -12.488 -4.294 1.00 0.00 O ATOM 340 CB ASP A 24 9.496 -12.572 -2.487 1.00 0.00 C ATOM 341 CG ASP A 24 10.846 -12.005 -2.093 1.00 0.00 C ATOM 342 OD1 ASP A 24 11.670 -11.755 -2.996 1.00 0.00 O ATOM 343 OD2 ASP A 24 11.078 -11.812 -0.880 1.00 0.00 O ATOM 0 H ASP A 24 9.038 -10.622 -1.051 1.00 0.00 H new ATOM 0 HA ASP A 24 8.849 -10.996 -3.797 1.00 0.00 H new ATOM 0 HB2 ASP A 24 9.089 -13.146 -1.654 1.00 0.00 H new ATOM 0 HB3 ASP A 24 9.625 -13.265 -3.319 1.00 0.00 H new ATOM 348 N HIS A 25 6.309 -12.196 -2.124 1.00 0.00 N ATOM 349 CA HIS A 25 4.975 -12.770 -2.256 1.00 0.00 C ATOM 350 C HIS A 25 4.089 -11.888 -3.131 1.00 0.00 C ATOM 351 O HIS A 25 3.536 -12.346 -4.132 1.00 0.00 O ATOM 352 CB HIS A 25 4.335 -12.948 -0.879 1.00 0.00 C ATOM 353 CG HIS A 25 5.163 -13.765 0.065 1.00 0.00 C ATOM 354 ND1 HIS A 25 4.700 -14.913 0.672 1.00 0.00 N ATOM 355 CD2 HIS A 25 6.433 -13.596 0.502 1.00 0.00 C ATOM 356 CE1 HIS A 25 5.648 -15.413 1.444 1.00 0.00 C ATOM 357 NE2 HIS A 25 6.710 -14.633 1.359 1.00 0.00 N ATOM 0 H HIS A 25 6.542 -11.882 -1.182 1.00 0.00 H new ATOM 0 HA HIS A 25 5.071 -13.746 -2.733 1.00 0.00 H new ATOM 0 HB2 HIS A 25 4.160 -11.966 -0.439 1.00 0.00 H new ATOM 0 HB3 HIS A 25 3.361 -13.422 -0.999 1.00 0.00 H new ATOM 0 HD1 HIS A 25 3.771 -15.314 0.545 1.00 0.00 H new ATOM 0 HD2 HIS A 25 7.104 -12.795 0.228 1.00 0.00 H new ATOM 0 HE1 HIS A 25 5.568 -16.308 2.043 1.00 0.00 H new ATOM 366 N PHE A 26 3.957 -10.623 -2.747 1.00 0.00 N ATOM 367 CA PHE A 26 3.136 -9.678 -3.496 1.00 0.00 C ATOM 368 C PHE A 26 3.399 -9.798 -4.994 1.00 0.00 C ATOM 369 O PHE A 26 2.468 -9.816 -5.798 1.00 0.00 O ATOM 370 CB PHE A 26 3.416 -8.247 -3.030 1.00 0.00 C ATOM 371 CG PHE A 26 2.643 -7.855 -1.803 1.00 0.00 C ATOM 372 CD1 PHE A 26 3.062 -8.259 -0.546 1.00 0.00 C ATOM 373 CD2 PHE A 26 1.498 -7.082 -1.908 1.00 0.00 C ATOM 374 CE1 PHE A 26 2.354 -7.899 0.585 1.00 0.00 C ATOM 375 CE2 PHE A 26 0.786 -6.719 -0.780 1.00 0.00 C ATOM 376 CZ PHE A 26 1.214 -7.128 0.468 1.00 0.00 C ATOM 0 H PHE A 26 4.408 -10.228 -1.922 1.00 0.00 H new ATOM 0 HA PHE A 26 2.089 -9.916 -3.309 1.00 0.00 H new ATOM 0 HB2 PHE A 26 4.482 -8.141 -2.828 1.00 0.00 H new ATOM 0 HB3 PHE A 26 3.175 -7.556 -3.838 1.00 0.00 H new ATOM 0 HD1 PHE A 26 3.952 -8.862 -0.449 1.00 0.00 H new ATOM 0 HD2 PHE A 26 1.158 -6.760 -2.881 1.00 0.00 H new ATOM 0 HE1 PHE A 26 2.692 -8.220 1.559 1.00 0.00 H new ATOM 0 HE2 PHE A 26 -0.105 -6.116 -0.875 1.00 0.00 H new ATOM 0 HZ PHE A 26 0.659 -6.846 1.350 1.00 0.00 H new ATOM 386 N ALA A 27 4.674 -9.879 -5.361 1.00 0.00 N ATOM 387 CA ALA A 27 5.060 -9.998 -6.761 1.00 0.00 C ATOM 388 C ALA A 27 4.384 -11.198 -7.416 1.00 0.00 C ATOM 389 O ALA A 27 4.078 -11.176 -8.608 1.00 0.00 O ATOM 390 CB ALA A 27 6.572 -10.109 -6.884 1.00 0.00 C ATOM 0 H ALA A 27 5.457 -9.864 -4.707 1.00 0.00 H new ATOM 0 HA ALA A 27 4.730 -9.099 -7.281 1.00 0.00 H new ATOM 0 HB1 ALA A 27 6.846 -10.197 -7.935 1.00 0.00 H new ATOM 0 HB2 ALA A 27 7.038 -9.219 -6.461 1.00 0.00 H new ATOM 0 HB3 ALA A 27 6.917 -10.991 -6.344 1.00 0.00 H new ATOM 396 N ALA A 28 4.155 -12.245 -6.630 1.00 0.00 N ATOM 397 CA ALA A 28 3.515 -13.453 -7.134 1.00 0.00 C ATOM 398 C ALA A 28 2.015 -13.247 -7.311 1.00 0.00 C ATOM 399 O ALA A 28 1.410 -13.782 -8.239 1.00 0.00 O ATOM 400 CB ALA A 28 3.782 -14.622 -6.196 1.00 0.00 C ATOM 0 H ALA A 28 4.403 -12.280 -5.641 1.00 0.00 H new ATOM 0 HA ALA A 28 3.942 -13.680 -8.111 1.00 0.00 H new ATOM 0 HB1 ALA A 28 3.298 -15.518 -6.585 1.00 0.00 H new ATOM 0 HB2 ALA A 28 4.856 -14.792 -6.123 1.00 0.00 H new ATOM 0 HB3 ALA A 28 3.383 -14.394 -5.208 1.00 0.00 H new ATOM 406 N GLY A 29 1.419 -12.467 -6.414 1.00 0.00 N ATOM 407 CA GLY A 29 -0.006 -12.204 -6.489 1.00 0.00 C ATOM 408 C GLY A 29 -0.350 -11.167 -7.539 1.00 0.00 C ATOM 409 O GLY A 29 -1.510 -10.783 -7.686 1.00 0.00 O ATOM 0 H GLY A 29 1.898 -12.013 -5.637 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -0.532 -13.132 -6.713 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -0.361 -11.863 -5.516 1.00 0.00 H new ATOM 413 N GLY A 30 0.661 -10.711 -8.272 1.00 0.00 N ATOM 414 CA GLY A 30 0.440 -9.715 -9.304 1.00 0.00 C ATOM 415 C GLY A 30 0.650 -8.301 -8.800 1.00 0.00 C ATOM 416 O GLY A 30 0.132 -7.345 -9.377 1.00 0.00 O ATOM 0 H GLY A 30 1.630 -11.014 -8.169 1.00 0.00 H new ATOM 0 HA2 GLY A 30 1.116 -9.904 -10.138 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -0.575 -9.813 -9.688 1.00 0.00 H new ATOM 420 N TYR A 31 1.412 -8.168 -7.720 1.00 0.00 N ATOM 421 CA TYR A 31 1.686 -6.860 -7.135 1.00 0.00 C ATOM 422 C TYR A 31 3.186 -6.581 -7.106 1.00 0.00 C ATOM 423 O TYR A 31 3.912 -7.117 -6.269 1.00 0.00 O ATOM 424 CB TYR A 31 1.114 -6.781 -5.719 1.00 0.00 C ATOM 425 CG TYR A 31 -0.393 -6.904 -5.667 1.00 0.00 C ATOM 426 CD1 TYR A 31 -1.006 -8.148 -5.598 1.00 0.00 C ATOM 427 CD2 TYR A 31 -1.202 -5.774 -5.686 1.00 0.00 C ATOM 428 CE1 TYR A 31 -2.382 -8.265 -5.551 1.00 0.00 C ATOM 429 CE2 TYR A 31 -2.579 -5.881 -5.638 1.00 0.00 C ATOM 430 CZ TYR A 31 -3.164 -7.129 -5.571 1.00 0.00 C ATOM 431 OH TYR A 31 -4.534 -7.240 -5.524 1.00 0.00 O ATOM 0 H TYR A 31 1.851 -8.949 -7.232 1.00 0.00 H new ATOM 0 HA TYR A 31 1.205 -6.104 -7.756 1.00 0.00 H new ATOM 0 HB2 TYR A 31 1.556 -7.572 -5.113 1.00 0.00 H new ATOM 0 HB3 TYR A 31 1.409 -5.833 -5.269 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -0.397 -9.040 -5.581 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -0.747 -4.796 -5.739 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -2.843 -9.240 -5.499 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -3.194 -4.993 -5.653 1.00 0.00 H new ATOM 0 HH TYR A 31 -4.779 -8.141 -5.227 1.00 0.00 H new ATOM 441 N SER A 32 3.642 -5.737 -8.025 1.00 0.00 N ATOM 442 CA SER A 32 5.055 -5.387 -8.108 1.00 0.00 C ATOM 443 C SER A 32 5.284 -3.943 -7.673 1.00 0.00 C ATOM 444 O SER A 32 6.419 -3.524 -7.445 1.00 0.00 O ATOM 445 CB SER A 32 5.569 -5.589 -9.535 1.00 0.00 C ATOM 446 OG SER A 32 6.972 -5.791 -9.548 1.00 0.00 O ATOM 0 H SER A 32 3.053 -5.282 -8.723 1.00 0.00 H new ATOM 0 HA SER A 32 5.606 -6.043 -7.434 1.00 0.00 H new ATOM 0 HB2 SER A 32 5.071 -6.447 -9.986 1.00 0.00 H new ATOM 0 HB3 SER A 32 5.318 -4.719 -10.142 1.00 0.00 H new ATOM 0 HG SER A 32 7.276 -5.919 -10.471 1.00 0.00 H new ATOM 452 N SER A 33 4.197 -3.186 -7.559 1.00 0.00 N ATOM 453 CA SER A 33 4.278 -1.788 -7.154 1.00 0.00 C ATOM 454 C SER A 33 3.274 -1.484 -6.046 1.00 0.00 C ATOM 455 O SER A 33 2.443 -2.323 -5.698 1.00 0.00 O ATOM 456 CB SER A 33 4.023 -0.873 -8.353 1.00 0.00 C ATOM 457 OG SER A 33 4.760 -1.300 -9.486 1.00 0.00 O ATOM 0 H SER A 33 3.250 -3.518 -7.742 1.00 0.00 H new ATOM 0 HA SER A 33 5.282 -1.604 -6.771 1.00 0.00 H new ATOM 0 HB2 SER A 33 2.959 -0.866 -8.589 1.00 0.00 H new ATOM 0 HB3 SER A 33 4.300 0.150 -8.099 1.00 0.00 H new ATOM 0 HG SER A 33 4.579 -0.700 -10.239 1.00 0.00 H new ATOM 463 N LEU A 34 3.357 -0.277 -5.496 1.00 0.00 N ATOM 464 CA LEU A 34 2.457 0.139 -4.427 1.00 0.00 C ATOM 465 C LEU A 34 1.087 0.514 -4.984 1.00 0.00 C ATOM 466 O LEU A 34 0.059 0.254 -4.360 1.00 0.00 O ATOM 467 CB LEU A 34 3.052 1.325 -3.663 1.00 0.00 C ATOM 468 CG LEU A 34 4.097 0.957 -2.610 1.00 0.00 C ATOM 469 CD1 LEU A 34 3.462 0.886 -1.230 1.00 0.00 C ATOM 470 CD2 LEU A 34 4.764 -0.365 -2.960 1.00 0.00 C ATOM 0 H LEU A 34 4.038 0.430 -5.773 1.00 0.00 H new ATOM 0 HA LEU A 34 2.334 -0.700 -3.743 1.00 0.00 H new ATOM 0 HB2 LEU A 34 3.506 2.009 -4.380 1.00 0.00 H new ATOM 0 HB3 LEU A 34 2.242 1.867 -3.175 1.00 0.00 H new ATOM 0 HG LEU A 34 4.861 1.735 -2.597 1.00 0.00 H new ATOM 0 HD11 LEU A 34 4.221 0.623 -0.493 1.00 0.00 H new ATOM 0 HD12 LEU A 34 3.032 1.855 -0.977 1.00 0.00 H new ATOM 0 HD13 LEU A 34 2.678 0.129 -1.229 1.00 0.00 H new ATOM 0 HD21 LEU A 34 5.505 -0.611 -2.200 1.00 0.00 H new ATOM 0 HD22 LEU A 34 4.011 -1.152 -3.002 1.00 0.00 H new ATOM 0 HD23 LEU A 34 5.254 -0.280 -3.930 1.00 0.00 H new ATOM 482 N GLY A 35 1.082 1.127 -6.163 1.00 0.00 N ATOM 483 CA GLY A 35 -0.166 1.529 -6.785 1.00 0.00 C ATOM 484 C GLY A 35 -1.252 0.483 -6.633 1.00 0.00 C ATOM 485 O GLY A 35 -2.413 0.815 -6.396 1.00 0.00 O ATOM 0 H GLY A 35 1.920 1.353 -6.699 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -0.504 2.466 -6.342 1.00 0.00 H new ATOM 0 HA3 GLY A 35 0.005 1.720 -7.844 1.00 0.00 H new ATOM 489 N MET A 36 -0.875 -0.784 -6.771 1.00 0.00 N ATOM 490 CA MET A 36 -1.827 -1.882 -6.647 1.00 0.00 C ATOM 491 C MET A 36 -1.959 -2.326 -5.193 1.00 0.00 C ATOM 492 O MET A 36 -3.015 -2.799 -4.772 1.00 0.00 O ATOM 493 CB MET A 36 -1.392 -3.063 -7.516 1.00 0.00 C ATOM 494 CG MET A 36 0.113 -3.279 -7.537 1.00 0.00 C ATOM 495 SD MET A 36 0.918 -2.420 -8.903 1.00 0.00 S ATOM 496 CE MET A 36 0.297 -3.351 -10.301 1.00 0.00 C ATOM 0 H MET A 36 0.082 -1.076 -6.969 1.00 0.00 H new ATOM 0 HA MET A 36 -2.799 -1.527 -6.989 1.00 0.00 H new ATOM 0 HB2 MET A 36 -1.876 -3.969 -7.152 1.00 0.00 H new ATOM 0 HB3 MET A 36 -1.742 -2.902 -8.536 1.00 0.00 H new ATOM 0 HG2 MET A 36 0.539 -2.935 -6.595 1.00 0.00 H new ATOM 0 HG3 MET A 36 0.322 -4.346 -7.610 1.00 0.00 H new ATOM 0 HE1 MET A 36 0.995 -3.266 -11.134 1.00 0.00 H new ATOM 0 HE2 MET A 36 0.191 -4.399 -10.022 1.00 0.00 H new ATOM 0 HE3 MET A 36 -0.674 -2.955 -10.599 1.00 0.00 H new ATOM 506 N VAL A 37 -0.881 -2.170 -4.431 1.00 0.00 N ATOM 507 CA VAL A 37 -0.877 -2.554 -3.025 1.00 0.00 C ATOM 508 C VAL A 37 -1.826 -1.678 -2.213 1.00 0.00 C ATOM 509 O VAL A 37 -2.481 -2.150 -1.284 1.00 0.00 O ATOM 510 CB VAL A 37 0.536 -2.457 -2.421 1.00 0.00 C ATOM 511 CG1 VAL A 37 0.484 -2.625 -0.910 1.00 0.00 C ATOM 512 CG2 VAL A 37 1.455 -3.494 -3.049 1.00 0.00 C ATOM 0 H VAL A 37 0.001 -1.780 -4.764 1.00 0.00 H new ATOM 0 HA VAL A 37 -1.214 -3.590 -2.979 1.00 0.00 H new ATOM 0 HB VAL A 37 0.938 -1.468 -2.639 1.00 0.00 H new ATOM 0 HG11 VAL A 37 1.492 -2.553 -0.501 1.00 0.00 H new ATOM 0 HG12 VAL A 37 -0.139 -1.842 -0.478 1.00 0.00 H new ATOM 0 HG13 VAL A 37 0.062 -3.600 -0.667 1.00 0.00 H new ATOM 0 HG21 VAL A 37 2.450 -3.412 -2.611 1.00 0.00 H new ATOM 0 HG22 VAL A 37 1.058 -4.492 -2.863 1.00 0.00 H new ATOM 0 HG23 VAL A 37 1.517 -3.322 -4.124 1.00 0.00 H new ATOM 522 N LEU A 38 -1.895 -0.400 -2.571 1.00 0.00 N ATOM 523 CA LEU A 38 -2.764 0.543 -1.877 1.00 0.00 C ATOM 524 C LEU A 38 -4.230 0.162 -2.053 1.00 0.00 C ATOM 525 O LEU A 38 -5.078 0.523 -1.237 1.00 0.00 O ATOM 526 CB LEU A 38 -2.527 1.963 -2.395 1.00 0.00 C ATOM 527 CG LEU A 38 -1.334 2.688 -1.772 1.00 0.00 C ATOM 528 CD1 LEU A 38 -1.559 2.908 -0.284 1.00 0.00 C ATOM 529 CD2 LEU A 38 -0.052 1.904 -2.008 1.00 0.00 C ATOM 0 H LEU A 38 -1.359 0.006 -3.338 1.00 0.00 H new ATOM 0 HA LEU A 38 -2.523 0.507 -0.814 1.00 0.00 H new ATOM 0 HB2 LEU A 38 -2.383 1.920 -3.475 1.00 0.00 H new ATOM 0 HB3 LEU A 38 -3.426 2.553 -2.216 1.00 0.00 H new ATOM 0 HG LEU A 38 -1.235 3.662 -2.251 1.00 0.00 H new ATOM 0 HD11 LEU A 38 -0.699 3.425 0.141 1.00 0.00 H new ATOM 0 HD12 LEU A 38 -2.455 3.511 -0.137 1.00 0.00 H new ATOM 0 HD13 LEU A 38 -1.685 1.945 0.211 1.00 0.00 H new ATOM 0 HD21 LEU A 38 0.787 2.435 -1.558 1.00 0.00 H new ATOM 0 HD22 LEU A 38 -0.141 0.916 -1.556 1.00 0.00 H new ATOM 0 HD23 LEU A 38 0.118 1.799 -3.079 1.00 0.00 H new ATOM 541 N ARG A 39 -4.521 -0.569 -3.124 1.00 0.00 N ATOM 542 CA ARG A 39 -5.885 -0.997 -3.409 1.00 0.00 C ATOM 543 C ARG A 39 -6.087 -2.460 -3.025 1.00 0.00 C ATOM 544 O ARG A 39 -7.013 -3.115 -3.502 1.00 0.00 O ATOM 545 CB ARG A 39 -6.205 -0.799 -4.892 1.00 0.00 C ATOM 546 CG ARG A 39 -5.370 -1.670 -5.817 1.00 0.00 C ATOM 547 CD ARG A 39 -5.838 -1.559 -7.259 1.00 0.00 C ATOM 548 NE ARG A 39 -7.094 -2.269 -7.484 1.00 0.00 N ATOM 549 CZ ARG A 39 -7.479 -2.724 -8.671 1.00 0.00 C ATOM 550 NH1 ARG A 39 -6.710 -2.544 -9.735 1.00 0.00 N ATOM 551 NH2 ARG A 39 -8.637 -3.361 -8.795 1.00 0.00 N ATOM 0 H ARG A 39 -3.830 -0.877 -3.809 1.00 0.00 H new ATOM 0 HA ARG A 39 -6.563 -0.386 -2.813 1.00 0.00 H new ATOM 0 HB2 ARG A 39 -7.260 -1.014 -5.059 1.00 0.00 H new ATOM 0 HB3 ARG A 39 -6.048 0.248 -5.152 1.00 0.00 H new ATOM 0 HG2 ARG A 39 -4.323 -1.375 -5.749 1.00 0.00 H new ATOM 0 HG3 ARG A 39 -5.430 -2.709 -5.493 1.00 0.00 H new ATOM 0 HD2 ARG A 39 -5.964 -0.508 -7.519 1.00 0.00 H new ATOM 0 HD3 ARG A 39 -5.071 -1.961 -7.921 1.00 0.00 H new ATOM 0 HE ARG A 39 -7.710 -2.424 -6.686 1.00 0.00 H new ATOM 0 HH11 ARG A 39 -5.820 -2.055 -9.644 1.00 0.00 H new ATOM 0 HH12 ARG A 39 -7.008 -2.895 -10.645 1.00 0.00 H new ATOM 0 HH21 ARG A 39 -9.232 -3.501 -7.978 1.00 0.00 H new ATOM 0 HH22 ARG A 39 -8.932 -3.710 -9.707 1.00 0.00 H new ATOM 565 N MET A 40 -5.213 -2.965 -2.160 1.00 0.00 N ATOM 566 CA MET A 40 -5.296 -4.350 -1.712 1.00 0.00 C ATOM 567 C MET A 40 -5.977 -4.441 -0.350 1.00 0.00 C ATOM 568 O MET A 40 -6.275 -3.423 0.274 1.00 0.00 O ATOM 569 CB MET A 40 -3.899 -4.970 -1.639 1.00 0.00 C ATOM 570 CG MET A 40 -3.415 -5.535 -2.965 1.00 0.00 C ATOM 571 SD MET A 40 -1.781 -6.287 -2.843 1.00 0.00 S ATOM 572 CE MET A 40 -2.111 -7.631 -1.705 1.00 0.00 C ATOM 0 H MET A 40 -4.440 -2.436 -1.756 1.00 0.00 H new ATOM 0 HA MET A 40 -5.894 -4.904 -2.435 1.00 0.00 H new ATOM 0 HB2 MET A 40 -3.192 -4.214 -1.296 1.00 0.00 H new ATOM 0 HB3 MET A 40 -3.902 -5.765 -0.894 1.00 0.00 H new ATOM 0 HG2 MET A 40 -4.128 -6.279 -3.320 1.00 0.00 H new ATOM 0 HG3 MET A 40 -3.389 -4.738 -3.708 1.00 0.00 H new ATOM 0 HE1 MET A 40 -1.466 -7.535 -0.831 1.00 0.00 H new ATOM 0 HE2 MET A 40 -3.154 -7.595 -1.392 1.00 0.00 H new ATOM 0 HE3 MET A 40 -1.913 -8.583 -2.199 1.00 0.00 H new ATOM 582 N ASN A 41 -6.220 -5.666 0.105 1.00 0.00 N ATOM 583 CA ASN A 41 -6.866 -5.888 1.393 1.00 0.00 C ATOM 584 C ASN A 41 -6.553 -7.283 1.926 1.00 0.00 C ATOM 585 O ASN A 41 -6.043 -8.136 1.199 1.00 0.00 O ATOM 586 CB ASN A 41 -8.380 -5.707 1.266 1.00 0.00 C ATOM 587 CG ASN A 41 -8.762 -4.294 0.870 1.00 0.00 C ATOM 588 OD1 ASN A 41 -8.652 -3.363 1.668 1.00 0.00 O ATOM 589 ND2 ASN A 41 -9.215 -4.128 -0.367 1.00 0.00 N ATOM 0 H ASN A 41 -5.979 -6.519 -0.399 1.00 0.00 H new ATOM 0 HA ASN A 41 -6.476 -5.153 2.098 1.00 0.00 H new ATOM 0 HB2 ASN A 41 -8.766 -6.406 0.524 1.00 0.00 H new ATOM 0 HB3 ASN A 41 -8.854 -5.956 2.215 1.00 0.00 H new ATOM 0 HD21 ASN A 41 -9.488 -3.200 -0.690 1.00 0.00 H new ATOM 0 HD22 ASN A 41 -9.289 -4.929 -0.995 1.00 0.00 H new ATOM 596 N ALA A 42 -6.863 -7.509 3.198 1.00 0.00 N ATOM 597 CA ALA A 42 -6.617 -8.800 3.827 1.00 0.00 C ATOM 598 C ALA A 42 -6.885 -9.944 2.855 1.00 0.00 C ATOM 599 O ALA A 42 -6.175 -10.949 2.855 1.00 0.00 O ATOM 600 CB ALA A 42 -7.477 -8.953 5.073 1.00 0.00 C ATOM 0 H ALA A 42 -7.285 -6.814 3.813 1.00 0.00 H new ATOM 0 HA ALA A 42 -5.567 -8.841 4.116 1.00 0.00 H new ATOM 0 HB1 ALA A 42 -7.283 -9.922 5.532 1.00 0.00 H new ATOM 0 HB2 ALA A 42 -7.235 -8.161 5.781 1.00 0.00 H new ATOM 0 HB3 ALA A 42 -8.530 -8.886 4.799 1.00 0.00 H new ATOM 606 N GLN A 43 -7.914 -9.784 2.028 1.00 0.00 N ATOM 607 CA GLN A 43 -8.275 -10.805 1.052 1.00 0.00 C ATOM 608 C GLN A 43 -7.123 -11.068 0.088 1.00 0.00 C ATOM 609 O GLN A 43 -6.744 -12.217 -0.143 1.00 0.00 O ATOM 610 CB GLN A 43 -9.520 -10.378 0.273 1.00 0.00 C ATOM 611 CG GLN A 43 -10.338 -11.545 -0.254 1.00 0.00 C ATOM 612 CD GLN A 43 -11.764 -11.155 -0.589 1.00 0.00 C ATOM 613 OE1 GLN A 43 -12.175 -10.015 -0.373 1.00 0.00 O ATOM 614 NE2 GLN A 43 -12.528 -12.102 -1.121 1.00 0.00 N ATOM 0 H GLN A 43 -8.512 -8.958 2.015 1.00 0.00 H new ATOM 0 HA GLN A 43 -8.491 -11.727 1.591 1.00 0.00 H new ATOM 0 HB2 GLN A 43 -10.150 -9.766 0.918 1.00 0.00 H new ATOM 0 HB3 GLN A 43 -9.217 -9.750 -0.565 1.00 0.00 H new ATOM 0 HG2 GLN A 43 -9.857 -11.948 -1.145 1.00 0.00 H new ATOM 0 HG3 GLN A 43 -10.349 -12.341 0.490 1.00 0.00 H new ATOM 0 HE21 GLN A 43 -12.146 -13.034 -1.283 1.00 0.00 H new ATOM 0 HE22 GLN A 43 -13.496 -11.897 -1.368 1.00 0.00 H new ATOM 623 N ASP A 44 -6.570 -9.998 -0.471 1.00 0.00 N ATOM 624 CA ASP A 44 -5.460 -10.113 -1.410 1.00 0.00 C ATOM 625 C ASP A 44 -4.172 -10.490 -0.686 1.00 0.00 C ATOM 626 O ASP A 44 -3.469 -11.416 -1.089 1.00 0.00 O ATOM 627 CB ASP A 44 -5.267 -8.799 -2.169 1.00 0.00 C ATOM 628 CG ASP A 44 -6.376 -8.539 -3.169 1.00 0.00 C ATOM 629 OD1 ASP A 44 -6.363 -9.170 -4.248 1.00 0.00 O ATOM 630 OD2 ASP A 44 -7.259 -7.707 -2.874 1.00 0.00 O ATOM 0 H ASP A 44 -6.872 -9.041 -0.290 1.00 0.00 H new ATOM 0 HA ASP A 44 -5.700 -10.903 -2.122 1.00 0.00 H new ATOM 0 HB2 ASP A 44 -5.223 -7.975 -1.457 1.00 0.00 H new ATOM 0 HB3 ASP A 44 -4.310 -8.821 -2.690 1.00 0.00 H new ATOM 635 N VAL A 45 -3.868 -9.765 0.386 1.00 0.00 N ATOM 636 CA VAL A 45 -2.664 -10.023 1.168 1.00 0.00 C ATOM 637 C VAL A 45 -2.616 -11.472 1.640 1.00 0.00 C ATOM 638 O VAL A 45 -1.638 -12.181 1.401 1.00 0.00 O ATOM 639 CB VAL A 45 -2.580 -9.093 2.392 1.00 0.00 C ATOM 640 CG1 VAL A 45 -1.313 -9.370 3.188 1.00 0.00 C ATOM 641 CG2 VAL A 45 -2.639 -7.636 1.959 1.00 0.00 C ATOM 0 H VAL A 45 -4.439 -8.994 0.733 1.00 0.00 H new ATOM 0 HA VAL A 45 -1.814 -9.828 0.514 1.00 0.00 H new ATOM 0 HB VAL A 45 -3.436 -9.292 3.037 1.00 0.00 H new ATOM 0 HG11 VAL A 45 -1.271 -8.703 4.049 1.00 0.00 H new ATOM 0 HG12 VAL A 45 -1.317 -10.405 3.530 1.00 0.00 H new ATOM 0 HG13 VAL A 45 -0.442 -9.201 2.555 1.00 0.00 H new ATOM 0 HG21 VAL A 45 -2.578 -6.993 2.837 1.00 0.00 H new ATOM 0 HG22 VAL A 45 -1.804 -7.420 1.293 1.00 0.00 H new ATOM 0 HG23 VAL A 45 -3.577 -7.449 1.437 1.00 0.00 H new ATOM 651 N ARG A 46 -3.678 -11.906 2.310 1.00 0.00 N ATOM 652 CA ARG A 46 -3.757 -13.271 2.817 1.00 0.00 C ATOM 653 C ARG A 46 -3.377 -14.275 1.733 1.00 0.00 C ATOM 654 O ARG A 46 -2.710 -15.273 2.004 1.00 0.00 O ATOM 655 CB ARG A 46 -5.167 -13.566 3.330 1.00 0.00 C ATOM 656 CG ARG A 46 -5.439 -15.046 3.546 1.00 0.00 C ATOM 657 CD ARG A 46 -4.650 -15.591 4.727 1.00 0.00 C ATOM 658 NE ARG A 46 -5.096 -16.928 5.112 1.00 0.00 N ATOM 659 CZ ARG A 46 -6.124 -17.154 5.923 1.00 0.00 C ATOM 660 NH1 ARG A 46 -6.809 -16.139 6.429 1.00 0.00 N ATOM 661 NH2 ARG A 46 -6.468 -18.399 6.227 1.00 0.00 N ATOM 0 H ARG A 46 -4.496 -11.332 2.515 1.00 0.00 H new ATOM 0 HA ARG A 46 -3.051 -13.368 3.642 1.00 0.00 H new ATOM 0 HB2 ARG A 46 -5.321 -13.036 4.270 1.00 0.00 H new ATOM 0 HB3 ARG A 46 -5.893 -13.172 2.619 1.00 0.00 H new ATOM 0 HG2 ARG A 46 -6.504 -15.200 3.717 1.00 0.00 H new ATOM 0 HG3 ARG A 46 -5.177 -15.601 2.645 1.00 0.00 H new ATOM 0 HD2 ARG A 46 -3.591 -15.621 4.472 1.00 0.00 H new ATOM 0 HD3 ARG A 46 -4.755 -14.915 5.576 1.00 0.00 H new ATOM 0 HE ARG A 46 -4.591 -17.731 4.738 1.00 0.00 H new ATOM 0 HH11 ARG A 46 -6.548 -15.181 6.196 1.00 0.00 H new ATOM 0 HH12 ARG A 46 -7.598 -16.316 7.051 1.00 0.00 H new ATOM 0 HH21 ARG A 46 -5.943 -19.182 5.838 1.00 0.00 H new ATOM 0 HH22 ARG A 46 -7.257 -18.573 6.850 1.00 0.00 H new ATOM 675 N ALA A 47 -3.808 -14.004 0.505 1.00 0.00 N ATOM 676 CA ALA A 47 -3.512 -14.883 -0.619 1.00 0.00 C ATOM 677 C ALA A 47 -2.011 -14.968 -0.870 1.00 0.00 C ATOM 678 O ALA A 47 -1.494 -16.016 -1.255 1.00 0.00 O ATOM 679 CB ALA A 47 -4.232 -14.400 -1.870 1.00 0.00 C ATOM 0 H ALA A 47 -4.363 -13.183 0.264 1.00 0.00 H new ATOM 0 HA ALA A 47 -3.869 -15.882 -0.370 1.00 0.00 H new ATOM 0 HB1 ALA A 47 -4.002 -15.066 -2.702 1.00 0.00 H new ATOM 0 HB2 ALA A 47 -5.308 -14.398 -1.693 1.00 0.00 H new ATOM 0 HB3 ALA A 47 -3.903 -13.390 -2.112 1.00 0.00 H new ATOM 685 N LEU A 48 -1.315 -13.857 -0.650 1.00 0.00 N ATOM 686 CA LEU A 48 0.128 -13.806 -0.853 1.00 0.00 C ATOM 687 C LEU A 48 0.841 -14.806 0.051 1.00 0.00 C ATOM 688 O LEU A 48 1.943 -15.260 -0.254 1.00 0.00 O ATOM 689 CB LEU A 48 0.652 -12.393 -0.585 1.00 0.00 C ATOM 690 CG LEU A 48 0.039 -11.299 -1.459 1.00 0.00 C ATOM 691 CD1 LEU A 48 0.696 -9.957 -1.175 1.00 0.00 C ATOM 692 CD2 LEU A 48 0.171 -11.658 -2.931 1.00 0.00 C ATOM 0 H LEU A 48 -1.727 -12.980 -0.331 1.00 0.00 H new ATOM 0 HA LEU A 48 0.334 -14.072 -1.890 1.00 0.00 H new ATOM 0 HB2 LEU A 48 0.469 -12.146 0.461 1.00 0.00 H new ATOM 0 HB3 LEU A 48 1.732 -12.389 -0.729 1.00 0.00 H new ATOM 0 HG LEU A 48 -1.021 -11.219 -1.218 1.00 0.00 H new ATOM 0 HD11 LEU A 48 0.246 -9.191 -1.807 1.00 0.00 H new ATOM 0 HD12 LEU A 48 0.550 -9.695 -0.127 1.00 0.00 H new ATOM 0 HD13 LEU A 48 1.763 -10.022 -1.387 1.00 0.00 H new ATOM 0 HD21 LEU A 48 -0.271 -10.868 -3.539 1.00 0.00 H new ATOM 0 HD22 LEU A 48 1.225 -11.766 -3.186 1.00 0.00 H new ATOM 0 HD23 LEU A 48 -0.347 -12.597 -3.124 1.00 0.00 H new ATOM 704 N GLY A 49 0.203 -15.145 1.168 1.00 0.00 N ATOM 705 CA GLY A 49 0.790 -16.088 2.101 1.00 0.00 C ATOM 706 C GLY A 49 0.875 -15.534 3.509 1.00 0.00 C ATOM 707 O GLY A 49 0.823 -16.286 4.483 1.00 0.00 O ATOM 0 H GLY A 49 -0.710 -14.783 1.443 1.00 0.00 H new ATOM 0 HA2 GLY A 49 0.198 -17.003 2.109 1.00 0.00 H new ATOM 0 HA3 GLY A 49 1.789 -16.358 1.759 1.00 0.00 H new ATOM 711 N ILE A 50 1.007 -14.217 3.618 1.00 0.00 N ATOM 712 CA ILE A 50 1.100 -13.564 4.918 1.00 0.00 C ATOM 713 C ILE A 50 -0.201 -13.710 5.701 1.00 0.00 C ATOM 714 O ILE A 50 -1.172 -12.993 5.454 1.00 0.00 O ATOM 715 CB ILE A 50 1.433 -12.067 4.774 1.00 0.00 C ATOM 716 CG1 ILE A 50 2.490 -11.860 3.687 1.00 0.00 C ATOM 717 CG2 ILE A 50 1.914 -11.501 6.102 1.00 0.00 C ATOM 718 CD1 ILE A 50 1.904 -11.608 2.315 1.00 0.00 C ATOM 0 H ILE A 50 1.052 -13.581 2.822 1.00 0.00 H new ATOM 0 HA ILE A 50 1.906 -14.057 5.461 1.00 0.00 H new ATOM 0 HB ILE A 50 0.528 -11.535 4.481 1.00 0.00 H new ATOM 0 HG12 ILE A 50 3.123 -11.017 3.963 1.00 0.00 H new ATOM 0 HG13 ILE A 50 3.132 -12.740 3.643 1.00 0.00 H new ATOM 0 HG21 ILE A 50 2.145 -10.442 5.984 1.00 0.00 H new ATOM 0 HG22 ILE A 50 1.133 -11.620 6.853 1.00 0.00 H new ATOM 0 HG23 ILE A 50 2.809 -12.034 6.422 1.00 0.00 H new ATOM 0 HD11 ILE A 50 2.710 -11.470 1.595 1.00 0.00 H new ATOM 0 HD12 ILE A 50 1.294 -12.461 2.018 1.00 0.00 H new ATOM 0 HD13 ILE A 50 1.285 -10.711 2.343 1.00 0.00 H new ATOM 730 N THR A 51 -0.214 -14.643 6.648 1.00 0.00 N ATOM 731 CA THR A 51 -1.394 -14.883 7.468 1.00 0.00 C ATOM 732 C THR A 51 -1.120 -14.565 8.933 1.00 0.00 C ATOM 733 O THR A 51 -2.031 -14.222 9.686 1.00 0.00 O ATOM 734 CB THR A 51 -1.871 -16.343 7.352 1.00 0.00 C ATOM 735 OG1 THR A 51 -0.964 -17.211 8.042 1.00 0.00 O ATOM 736 CG2 THR A 51 -1.974 -16.765 5.894 1.00 0.00 C ATOM 0 H THR A 51 0.580 -15.245 6.866 1.00 0.00 H new ATOM 0 HA THR A 51 -2.177 -14.222 7.096 1.00 0.00 H new ATOM 0 HB THR A 51 -2.860 -16.416 7.805 1.00 0.00 H new ATOM 0 HG1 THR A 51 -1.275 -18.137 7.965 1.00 0.00 H new ATOM 0 HG21 THR A 51 -2.313 -17.800 5.838 1.00 0.00 H new ATOM 0 HG22 THR A 51 -2.687 -16.121 5.378 1.00 0.00 H new ATOM 0 HG23 THR A 51 -0.997 -16.677 5.420 1.00 0.00 H new ATOM 744 N LEU A 52 0.143 -14.679 9.333 1.00 0.00 N ATOM 745 CA LEU A 52 0.537 -14.403 10.709 1.00 0.00 C ATOM 746 C LEU A 52 -0.006 -13.055 11.171 1.00 0.00 C ATOM 747 O LEU A 52 0.432 -12.004 10.703 1.00 0.00 O ATOM 748 CB LEU A 52 2.062 -14.423 10.838 1.00 0.00 C ATOM 749 CG LEU A 52 2.664 -15.782 11.195 1.00 0.00 C ATOM 750 CD1 LEU A 52 4.052 -15.927 10.592 1.00 0.00 C ATOM 751 CD2 LEU A 52 2.716 -15.961 12.704 1.00 0.00 C ATOM 0 H LEU A 52 0.911 -14.961 8.723 1.00 0.00 H new ATOM 0 HA LEU A 52 0.115 -15.181 11.345 1.00 0.00 H new ATOM 0 HB2 LEU A 52 2.495 -14.087 9.896 1.00 0.00 H new ATOM 0 HB3 LEU A 52 2.356 -13.701 11.600 1.00 0.00 H new ATOM 0 HG LEU A 52 2.026 -16.561 10.777 1.00 0.00 H new ATOM 0 HD11 LEU A 52 4.464 -16.901 10.857 1.00 0.00 H new ATOM 0 HD12 LEU A 52 3.988 -15.843 9.507 1.00 0.00 H new ATOM 0 HD13 LEU A 52 4.701 -15.141 10.979 1.00 0.00 H new ATOM 0 HD21 LEU A 52 3.147 -16.934 12.940 1.00 0.00 H new ATOM 0 HD22 LEU A 52 3.331 -15.175 13.143 1.00 0.00 H new ATOM 0 HD23 LEU A 52 1.707 -15.903 13.112 1.00 0.00 H new ATOM 763 N MET A 53 -0.963 -13.093 12.092 1.00 0.00 N ATOM 764 CA MET A 53 -1.566 -11.874 12.618 1.00 0.00 C ATOM 765 C MET A 53 -0.508 -10.802 12.855 1.00 0.00 C ATOM 766 O MET A 53 -0.669 -9.655 12.442 1.00 0.00 O ATOM 767 CB MET A 53 -2.311 -12.170 13.922 1.00 0.00 C ATOM 768 CG MET A 53 -3.749 -12.615 13.713 1.00 0.00 C ATOM 769 SD MET A 53 -4.803 -11.290 13.093 1.00 0.00 S ATOM 770 CE MET A 53 -5.435 -12.035 11.592 1.00 0.00 C ATOM 0 H MET A 53 -1.338 -13.954 12.489 1.00 0.00 H new ATOM 0 HA MET A 53 -2.275 -11.501 11.879 1.00 0.00 H new ATOM 0 HB2 MET A 53 -1.775 -12.946 14.469 1.00 0.00 H new ATOM 0 HB3 MET A 53 -2.303 -11.277 14.546 1.00 0.00 H new ATOM 0 HG2 MET A 53 -3.769 -13.448 13.011 1.00 0.00 H new ATOM 0 HG3 MET A 53 -4.152 -12.983 14.656 1.00 0.00 H new ATOM 0 HE1 MET A 53 -6.105 -11.335 11.093 1.00 0.00 H new ATOM 0 HE2 MET A 53 -4.605 -12.278 10.929 1.00 0.00 H new ATOM 0 HE3 MET A 53 -5.980 -12.946 11.840 1.00 0.00 H new ATOM 780 N GLY A 54 0.576 -11.184 13.524 1.00 0.00 N ATOM 781 CA GLY A 54 1.645 -10.243 13.804 1.00 0.00 C ATOM 782 C GLY A 54 2.086 -9.482 12.570 1.00 0.00 C ATOM 783 O GLY A 54 2.382 -8.288 12.641 1.00 0.00 O ATOM 0 H GLY A 54 0.733 -12.128 13.877 1.00 0.00 H new ATOM 0 HA2 GLY A 54 1.312 -9.536 14.564 1.00 0.00 H new ATOM 0 HA3 GLY A 54 2.498 -10.780 14.220 1.00 0.00 H new ATOM 787 N HIS A 55 2.130 -10.172 11.435 1.00 0.00 N ATOM 788 CA HIS A 55 2.539 -9.553 10.179 1.00 0.00 C ATOM 789 C HIS A 55 1.332 -8.996 9.429 1.00 0.00 C ATOM 790 O HIS A 55 1.259 -7.799 9.155 1.00 0.00 O ATOM 791 CB HIS A 55 3.276 -10.566 9.302 1.00 0.00 C ATOM 792 CG HIS A 55 4.335 -11.332 10.033 1.00 0.00 C ATOM 793 ND1 HIS A 55 4.909 -12.483 9.537 1.00 0.00 N ATOM 794 CD2 HIS A 55 4.925 -11.104 11.230 1.00 0.00 C ATOM 795 CE1 HIS A 55 5.806 -12.931 10.397 1.00 0.00 C ATOM 796 NE2 HIS A 55 5.835 -12.113 11.433 1.00 0.00 N ATOM 0 H HIS A 55 1.888 -11.160 11.359 1.00 0.00 H new ATOM 0 HA HIS A 55 3.212 -8.728 10.412 1.00 0.00 H new ATOM 0 HB2 HIS A 55 2.553 -11.268 8.886 1.00 0.00 H new ATOM 0 HB3 HIS A 55 3.732 -10.043 8.462 1.00 0.00 H new ATOM 0 HD2 HIS A 55 4.719 -10.282 11.900 1.00 0.00 H new ATOM 0 HE1 HIS A 55 6.413 -13.816 10.274 1.00 0.00 H new ATOM 0 HE2 HIS A 55 6.436 -12.214 12.251 1.00 0.00 H new ATOM 805 N GLN A 56 0.389 -9.873 9.101 1.00 0.00 N ATOM 806 CA GLN A 56 -0.813 -9.469 8.382 1.00 0.00 C ATOM 807 C GLN A 56 -1.299 -8.104 8.858 1.00 0.00 C ATOM 808 O GLN A 56 -1.933 -7.362 8.108 1.00 0.00 O ATOM 809 CB GLN A 56 -1.918 -10.510 8.567 1.00 0.00 C ATOM 810 CG GLN A 56 -1.936 -11.578 7.486 1.00 0.00 C ATOM 811 CD GLN A 56 -3.301 -12.213 7.315 1.00 0.00 C ATOM 812 OE1 GLN A 56 -4.089 -12.282 8.259 1.00 0.00 O ATOM 813 NE2 GLN A 56 -3.590 -12.682 6.107 1.00 0.00 N ATOM 0 H GLN A 56 0.434 -10.868 9.322 1.00 0.00 H new ATOM 0 HA GLN A 56 -0.565 -9.397 7.323 1.00 0.00 H new ATOM 0 HB2 GLN A 56 -1.794 -10.990 9.538 1.00 0.00 H new ATOM 0 HB3 GLN A 56 -2.883 -10.004 8.582 1.00 0.00 H new ATOM 0 HG2 GLN A 56 -1.624 -11.137 6.540 1.00 0.00 H new ATOM 0 HG3 GLN A 56 -1.208 -12.351 7.733 1.00 0.00 H new ATOM 0 HE21 GLN A 56 -2.908 -12.604 5.353 1.00 0.00 H new ATOM 0 HE22 GLN A 56 -4.494 -13.120 5.933 1.00 0.00 H new ATOM 822 N LYS A 57 -0.997 -7.778 10.110 1.00 0.00 N ATOM 823 CA LYS A 57 -1.401 -6.502 10.688 1.00 0.00 C ATOM 824 C LYS A 57 -0.505 -5.372 10.192 1.00 0.00 C ATOM 825 O LYS A 57 -0.986 -4.302 9.817 1.00 0.00 O ATOM 826 CB LYS A 57 -1.354 -6.572 12.216 1.00 0.00 C ATOM 827 CG LYS A 57 -2.559 -7.263 12.831 1.00 0.00 C ATOM 828 CD LYS A 57 -2.874 -6.711 14.211 1.00 0.00 C ATOM 829 CE LYS A 57 -3.897 -7.572 14.935 1.00 0.00 C ATOM 830 NZ LYS A 57 -3.365 -8.930 15.237 1.00 0.00 N ATOM 0 H LYS A 57 -0.473 -8.381 10.745 1.00 0.00 H new ATOM 0 HA LYS A 57 -2.424 -6.296 10.372 1.00 0.00 H new ATOM 0 HB2 LYS A 57 -0.449 -7.099 12.519 1.00 0.00 H new ATOM 0 HB3 LYS A 57 -1.283 -5.560 12.616 1.00 0.00 H new ATOM 0 HG2 LYS A 57 -3.424 -7.135 12.181 1.00 0.00 H new ATOM 0 HG3 LYS A 57 -2.369 -8.334 12.901 1.00 0.00 H new ATOM 0 HD2 LYS A 57 -1.959 -6.658 14.801 1.00 0.00 H new ATOM 0 HD3 LYS A 57 -3.253 -5.693 14.119 1.00 0.00 H new ATOM 0 HE2 LYS A 57 -4.192 -7.083 15.863 1.00 0.00 H new ATOM 0 HE3 LYS A 57 -4.795 -7.661 14.323 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 -3.604 -9.187 16.216 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 -3.787 -9.621 14.585 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 -2.331 -8.931 15.122 1.00 0.00 H new ATOM 844 N LYS A 58 0.801 -5.616 10.193 1.00 0.00 N ATOM 845 CA LYS A 58 1.766 -4.620 9.741 1.00 0.00 C ATOM 846 C LYS A 58 1.514 -4.240 8.285 1.00 0.00 C ATOM 847 O LYS A 58 1.222 -3.084 7.978 1.00 0.00 O ATOM 848 CB LYS A 58 3.192 -5.153 9.900 1.00 0.00 C ATOM 849 CG LYS A 58 3.788 -4.893 11.273 1.00 0.00 C ATOM 850 CD LYS A 58 3.254 -5.870 12.307 1.00 0.00 C ATOM 851 CE LYS A 58 3.181 -5.237 13.688 1.00 0.00 C ATOM 852 NZ LYS A 58 3.381 -6.240 14.770 1.00 0.00 N ATOM 0 H LYS A 58 1.216 -6.495 10.502 1.00 0.00 H new ATOM 0 HA LYS A 58 1.646 -3.729 10.357 1.00 0.00 H new ATOM 0 HB2 LYS A 58 3.193 -6.226 9.710 1.00 0.00 H new ATOM 0 HB3 LYS A 58 3.829 -4.694 9.144 1.00 0.00 H new ATOM 0 HG2 LYS A 58 4.874 -4.975 11.221 1.00 0.00 H new ATOM 0 HG3 LYS A 58 3.560 -3.873 11.583 1.00 0.00 H new ATOM 0 HD2 LYS A 58 2.262 -6.211 12.009 1.00 0.00 H new ATOM 0 HD3 LYS A 58 3.896 -6.750 12.343 1.00 0.00 H new ATOM 0 HE2 LYS A 58 3.939 -4.458 13.771 1.00 0.00 H new ATOM 0 HE3 LYS A 58 2.212 -4.754 13.815 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 2.789 -5.991 15.588 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 3.114 -7.183 14.423 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 4.381 -6.247 15.056 1.00 0.00 H new ATOM 866 N ILE A 59 1.628 -5.219 7.394 1.00 0.00 N ATOM 867 CA ILE A 59 1.410 -4.987 5.972 1.00 0.00 C ATOM 868 C ILE A 59 0.132 -4.190 5.735 1.00 0.00 C ATOM 869 O ILE A 59 0.170 -3.075 5.214 1.00 0.00 O ATOM 870 CB ILE A 59 1.328 -6.312 5.191 1.00 0.00 C ATOM 871 CG1 ILE A 59 2.648 -7.078 5.303 1.00 0.00 C ATOM 872 CG2 ILE A 59 0.985 -6.047 3.733 1.00 0.00 C ATOM 873 CD1 ILE A 59 2.577 -8.486 4.754 1.00 0.00 C ATOM 0 H ILE A 59 1.870 -6.181 7.632 1.00 0.00 H new ATOM 0 HA ILE A 59 2.265 -4.415 5.611 1.00 0.00 H new ATOM 0 HB ILE A 59 0.537 -6.924 5.624 1.00 0.00 H new ATOM 0 HG12 ILE A 59 3.424 -6.528 4.771 1.00 0.00 H new ATOM 0 HG13 ILE A 59 2.947 -7.120 6.350 1.00 0.00 H new ATOM 0 HG21 ILE A 59 0.931 -6.993 3.194 1.00 0.00 H new ATOM 0 HG22 ILE A 59 0.023 -5.539 3.672 1.00 0.00 H new ATOM 0 HG23 ILE A 59 1.756 -5.419 3.286 1.00 0.00 H new ATOM 0 HD11 ILE A 59 3.547 -8.970 4.866 1.00 0.00 H new ATOM 0 HD12 ILE A 59 1.824 -9.052 5.302 1.00 0.00 H new ATOM 0 HD13 ILE A 59 2.309 -8.452 3.698 1.00 0.00 H new ATOM 885 N LEU A 60 -1.000 -4.768 6.122 1.00 0.00 N ATOM 886 CA LEU A 60 -2.291 -4.111 5.954 1.00 0.00 C ATOM 887 C LEU A 60 -2.312 -2.762 6.663 1.00 0.00 C ATOM 888 O LEU A 60 -2.545 -1.725 6.043 1.00 0.00 O ATOM 889 CB LEU A 60 -3.413 -5.002 6.492 1.00 0.00 C ATOM 890 CG LEU A 60 -3.907 -6.077 5.525 1.00 0.00 C ATOM 891 CD1 LEU A 60 -4.531 -5.442 4.292 1.00 0.00 C ATOM 892 CD2 LEU A 60 -2.765 -7.002 5.129 1.00 0.00 C ATOM 0 H LEU A 60 -1.050 -5.691 6.554 1.00 0.00 H new ATOM 0 HA LEU A 60 -2.449 -3.942 4.889 1.00 0.00 H new ATOM 0 HB2 LEU A 60 -3.065 -5.488 7.404 1.00 0.00 H new ATOM 0 HB3 LEU A 60 -4.256 -4.370 6.770 1.00 0.00 H new ATOM 0 HG LEU A 60 -4.671 -6.668 6.030 1.00 0.00 H new ATOM 0 HD11 LEU A 60 -4.877 -6.224 3.616 1.00 0.00 H new ATOM 0 HD12 LEU A 60 -5.376 -4.821 4.590 1.00 0.00 H new ATOM 0 HD13 LEU A 60 -3.789 -4.826 3.785 1.00 0.00 H new ATOM 0 HD21 LEU A 60 -3.134 -7.762 4.440 1.00 0.00 H new ATOM 0 HD22 LEU A 60 -1.979 -6.423 4.644 1.00 0.00 H new ATOM 0 HD23 LEU A 60 -2.362 -7.485 6.019 1.00 0.00 H new ATOM 904 N GLY A 61 -2.065 -2.783 7.970 1.00 0.00 N ATOM 905 CA GLY A 61 -2.060 -1.555 8.744 1.00 0.00 C ATOM 906 C GLY A 61 -1.139 -0.504 8.158 1.00 0.00 C ATOM 907 O GLY A 61 -1.353 0.694 8.346 1.00 0.00 O ATOM 0 H GLY A 61 -1.868 -3.628 8.506 1.00 0.00 H new ATOM 0 HA2 GLY A 61 -3.074 -1.157 8.795 1.00 0.00 H new ATOM 0 HA3 GLY A 61 -1.752 -1.775 9.766 1.00 0.00 H new ATOM 911 N SER A 62 -0.109 -0.952 7.446 1.00 0.00 N ATOM 912 CA SER A 62 0.852 -0.041 6.835 1.00 0.00 C ATOM 913 C SER A 62 0.310 0.521 5.524 1.00 0.00 C ATOM 914 O SER A 62 0.705 1.604 5.091 1.00 0.00 O ATOM 915 CB SER A 62 2.179 -0.760 6.585 1.00 0.00 C ATOM 916 OG SER A 62 3.174 0.146 6.140 1.00 0.00 O ATOM 0 H SER A 62 0.081 -1.940 7.278 1.00 0.00 H new ATOM 0 HA SER A 62 1.019 0.787 7.523 1.00 0.00 H new ATOM 0 HB2 SER A 62 2.510 -1.247 7.502 1.00 0.00 H new ATOM 0 HB3 SER A 62 2.037 -1.544 5.841 1.00 0.00 H new ATOM 0 HG SER A 62 3.543 0.630 6.908 1.00 0.00 H new ATOM 922 N ILE A 63 -0.597 -0.222 4.899 1.00 0.00 N ATOM 923 CA ILE A 63 -1.194 0.202 3.639 1.00 0.00 C ATOM 924 C ILE A 63 -2.365 1.150 3.877 1.00 0.00 C ATOM 925 O ILE A 63 -2.433 2.227 3.287 1.00 0.00 O ATOM 926 CB ILE A 63 -1.683 -1.003 2.814 1.00 0.00 C ATOM 927 CG1 ILE A 63 -0.500 -1.882 2.404 1.00 0.00 C ATOM 928 CG2 ILE A 63 -2.448 -0.529 1.587 1.00 0.00 C ATOM 929 CD1 ILE A 63 -0.908 -3.250 1.905 1.00 0.00 C ATOM 0 H ILE A 63 -0.934 -1.120 5.245 1.00 0.00 H new ATOM 0 HA ILE A 63 -0.416 0.722 3.081 1.00 0.00 H new ATOM 0 HB ILE A 63 -2.357 -1.598 3.431 1.00 0.00 H new ATOM 0 HG12 ILE A 63 0.067 -1.374 1.624 1.00 0.00 H new ATOM 0 HG13 ILE A 63 0.168 -2.000 3.257 1.00 0.00 H new ATOM 0 HG21 ILE A 63 -2.787 -1.392 1.014 1.00 0.00 H new ATOM 0 HG22 ILE A 63 -3.310 0.060 1.901 1.00 0.00 H new ATOM 0 HG23 ILE A 63 -1.796 0.085 0.966 1.00 0.00 H new ATOM 0 HD11 ILE A 63 -0.019 -3.818 1.632 1.00 0.00 H new ATOM 0 HD12 ILE A 63 -1.449 -3.778 2.691 1.00 0.00 H new ATOM 0 HD13 ILE A 63 -1.551 -3.142 1.032 1.00 0.00 H new ATOM 941 N GLN A 64 -3.283 0.741 4.747 1.00 0.00 N ATOM 942 CA GLN A 64 -4.451 1.554 5.064 1.00 0.00 C ATOM 943 C GLN A 64 -4.047 2.996 5.353 1.00 0.00 C ATOM 944 O GLN A 64 -4.753 3.936 4.985 1.00 0.00 O ATOM 945 CB GLN A 64 -5.195 0.969 6.266 1.00 0.00 C ATOM 946 CG GLN A 64 -4.718 1.517 7.601 1.00 0.00 C ATOM 947 CD GLN A 64 -5.143 0.652 8.772 1.00 0.00 C ATOM 948 OE1 GLN A 64 -5.929 -0.283 8.615 1.00 0.00 O ATOM 949 NE2 GLN A 64 -4.623 0.959 9.954 1.00 0.00 N ATOM 0 H GLN A 64 -3.240 -0.148 5.245 1.00 0.00 H new ATOM 0 HA GLN A 64 -5.113 1.548 4.198 1.00 0.00 H new ATOM 0 HB2 GLN A 64 -6.260 1.173 6.158 1.00 0.00 H new ATOM 0 HB3 GLN A 64 -5.077 -0.115 6.264 1.00 0.00 H new ATOM 0 HG2 GLN A 64 -3.631 1.597 7.589 1.00 0.00 H new ATOM 0 HG3 GLN A 64 -5.111 2.525 7.737 1.00 0.00 H new ATOM 0 HE21 GLN A 64 -3.975 1.742 10.038 1.00 0.00 H new ATOM 0 HE22 GLN A 64 -4.871 0.411 10.778 1.00 0.00 H new ATOM 958 N THR A 65 -2.907 3.165 6.015 1.00 0.00 N ATOM 959 CA THR A 65 -2.410 4.492 6.355 1.00 0.00 C ATOM 960 C THR A 65 -1.722 5.145 5.161 1.00 0.00 C ATOM 961 O THR A 65 -1.748 6.366 5.009 1.00 0.00 O ATOM 962 CB THR A 65 -1.421 4.437 7.535 1.00 0.00 C ATOM 963 OG1 THR A 65 -1.107 5.763 7.974 1.00 0.00 O ATOM 964 CG2 THR A 65 -0.144 3.713 7.137 1.00 0.00 C ATOM 0 H THR A 65 -2.310 2.399 6.327 1.00 0.00 H new ATOM 0 HA THR A 65 -3.276 5.088 6.643 1.00 0.00 H new ATOM 0 HB THR A 65 -1.892 3.888 8.350 1.00 0.00 H new ATOM 0 HG1 THR A 65 -0.479 5.719 8.725 1.00 0.00 H new ATOM 0 HG21 THR A 65 0.539 3.687 7.986 1.00 0.00 H new ATOM 0 HG22 THR A 65 -0.383 2.694 6.832 1.00 0.00 H new ATOM 0 HG23 THR A 65 0.329 4.239 6.307 1.00 0.00 H new ATOM 972 N MET A 66 -1.109 4.323 4.316 1.00 0.00 N ATOM 973 CA MET A 66 -0.416 4.822 3.134 1.00 0.00 C ATOM 974 C MET A 66 -1.405 5.399 2.127 1.00 0.00 C ATOM 975 O MET A 66 -1.087 6.340 1.399 1.00 0.00 O ATOM 976 CB MET A 66 0.397 3.701 2.482 1.00 0.00 C ATOM 977 CG MET A 66 1.828 3.615 2.988 1.00 0.00 C ATOM 978 SD MET A 66 2.913 2.727 1.854 1.00 0.00 S ATOM 979 CE MET A 66 2.024 1.182 1.675 1.00 0.00 C ATOM 0 H MET A 66 -1.078 3.310 4.427 1.00 0.00 H new ATOM 0 HA MET A 66 0.260 5.617 3.449 1.00 0.00 H new ATOM 0 HB2 MET A 66 -0.102 2.749 2.663 1.00 0.00 H new ATOM 0 HB3 MET A 66 0.410 3.853 1.403 1.00 0.00 H new ATOM 0 HG2 MET A 66 2.216 4.622 3.142 1.00 0.00 H new ATOM 0 HG3 MET A 66 1.837 3.118 3.958 1.00 0.00 H new ATOM 0 HE1 MET A 66 2.643 0.467 1.133 1.00 0.00 H new ATOM 0 HE2 MET A 66 1.786 0.783 2.661 1.00 0.00 H new ATOM 0 HE3 MET A 66 1.101 1.355 1.122 1.00 0.00 H new