USER MOD reduce.3.24.130724 H: found=0, std=0, add=389, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 388 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 5 THR OG1 : rot -32:sc= 1.24 USER MOD Single : A 8 ASN : amide:sc= -0.645 K(o=-0.64,f=-4.1!) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0.0411 USER MOD Single : A 17 ASN : amide:sc= 0 X(o=0,f=-0.099) USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 TYR OH : rot -16:sc= -1.68 USER MOD Single : A 26 ASN : amide:sc= -0.234 X(o=-0.23,f=-0.43) USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 28 HIS : no HD1:sc= -0.0752 X(o=-0.075,f=-0.012) USER MOD Single : A 30 HIS : no HD1:sc=-0.00957 X(o=-0.0096,f=0) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 GLN : amide:sc= 0 X(o=0,f=-0.015) USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 ASN : amide:sc= -2.1 K(o=-2.1,f=-12!) USER MOD Single : A 37 TYR OH : rot 180:sc= 0 USER MOD Single : A 43 ASN : amide:sc= -0.0215 K(o=-0.021,f=-1.5) USER MOD Single : A 45 ASN : amide:sc= -3.55 K(o=-3.5,f=-6.9!) USER MOD Single : A 46 ASN : amide:sc= -1.88 K(o=-1.9,f=-8.1!) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 THR OG1 : rot 180:sc= 0 USER MOD Single : A 54 GLN : amide:sc= -0.109 X(o=-0.11,f=-0.0077) USER MOD Single : A 56 THR OG1 : rot -148:sc= 0.564 USER MOD ----------------------------------------------------------------- ATOM 77 N THR A 5 7.904 -8.400 -8.125 1.00 0.00 N ATOM 78 CA THR A 5 8.110 -7.781 -6.779 1.00 0.00 C ATOM 79 C THR A 5 7.799 -6.275 -6.834 1.00 0.00 C ATOM 80 O THR A 5 8.143 -5.537 -5.927 1.00 0.00 O ATOM 81 CB THR A 5 9.562 -7.995 -6.343 1.00 0.00 C ATOM 82 OG1 THR A 5 9.782 -7.352 -5.096 1.00 0.00 O ATOM 83 CG2 THR A 5 10.508 -7.410 -7.396 1.00 0.00 C ATOM 0 HA THR A 5 7.438 -8.250 -6.060 1.00 0.00 H new ATOM 0 HB THR A 5 9.755 -9.063 -6.240 1.00 0.00 H new ATOM 0 HG1 THR A 5 9.219 -6.552 -5.037 1.00 0.00 H new ATOM 0 HG21 THR A 5 11.541 -7.564 -7.083 1.00 0.00 H new ATOM 0 HG22 THR A 5 10.341 -7.907 -8.352 1.00 0.00 H new ATOM 0 HG23 THR A 5 10.317 -6.342 -7.504 1.00 0.00 H new ATOM 91 N PHE A 6 7.145 -5.827 -7.893 1.00 0.00 N ATOM 92 CA PHE A 6 6.773 -4.382 -8.064 1.00 0.00 C ATOM 93 C PHE A 6 6.263 -3.755 -6.745 1.00 0.00 C ATOM 94 O PHE A 6 6.396 -2.561 -6.539 1.00 0.00 O ATOM 95 CB PHE A 6 5.690 -4.277 -9.159 1.00 0.00 C ATOM 96 CG PHE A 6 4.356 -4.820 -8.673 1.00 0.00 C ATOM 97 CD1 PHE A 6 4.253 -6.118 -8.142 1.00 0.00 C ATOM 98 CD2 PHE A 6 3.216 -4.013 -8.751 1.00 0.00 C ATOM 99 CE1 PHE A 6 3.026 -6.599 -7.697 1.00 0.00 C ATOM 100 CE2 PHE A 6 1.982 -4.498 -8.305 1.00 0.00 C ATOM 101 CZ PHE A 6 1.885 -5.792 -7.778 1.00 0.00 C ATOM 0 H PHE A 6 6.848 -6.425 -8.664 1.00 0.00 H new ATOM 0 HA PHE A 6 7.664 -3.826 -8.356 1.00 0.00 H new ATOM 0 HB2 PHE A 6 5.573 -3.236 -9.459 1.00 0.00 H new ATOM 0 HB3 PHE A 6 6.009 -4.829 -10.043 1.00 0.00 H new ATOM 0 HD1 PHE A 6 5.131 -6.744 -8.079 1.00 0.00 H new ATOM 0 HD2 PHE A 6 3.289 -3.014 -9.156 1.00 0.00 H new ATOM 0 HE1 PHE A 6 2.954 -7.596 -7.289 1.00 0.00 H new ATOM 0 HE2 PHE A 6 1.103 -3.874 -8.367 1.00 0.00 H new ATOM 0 HZ PHE A 6 0.932 -6.166 -7.435 1.00 0.00 H new ATOM 111 N CYS A 7 5.683 -4.554 -5.862 1.00 0.00 N ATOM 112 CA CYS A 7 5.159 -4.028 -4.544 1.00 0.00 C ATOM 113 C CYS A 7 6.234 -3.160 -3.869 1.00 0.00 C ATOM 114 O CYS A 7 5.922 -2.186 -3.203 1.00 0.00 O ATOM 115 CB CYS A 7 4.804 -5.205 -3.624 1.00 0.00 C ATOM 116 SG CYS A 7 3.660 -6.349 -4.457 1.00 0.00 S ATOM 0 H CYS A 7 5.550 -5.556 -6.000 1.00 0.00 H new ATOM 0 HA CYS A 7 4.268 -3.427 -4.726 1.00 0.00 H new ATOM 0 HB2 CYS A 7 5.712 -5.735 -3.337 1.00 0.00 H new ATOM 0 HB3 CYS A 7 4.349 -4.832 -2.706 1.00 0.00 H new ATOM 121 N ASN A 8 7.489 -3.505 -4.064 1.00 0.00 N ATOM 122 CA ASN A 8 8.613 -2.712 -3.469 1.00 0.00 C ATOM 123 C ASN A 8 8.906 -1.508 -4.375 1.00 0.00 C ATOM 124 O ASN A 8 9.359 -0.472 -3.920 1.00 0.00 O ATOM 125 CB ASN A 8 9.864 -3.589 -3.373 1.00 0.00 C ATOM 126 CG ASN A 8 9.595 -4.786 -2.458 1.00 0.00 C ATOM 127 OD1 ASN A 8 8.531 -5.374 -2.497 1.00 0.00 O ATOM 128 ND2 ASN A 8 10.527 -5.180 -1.632 1.00 0.00 N ATOM 0 H ASN A 8 7.783 -4.311 -4.616 1.00 0.00 H new ATOM 0 HA ASN A 8 8.335 -2.370 -2.472 1.00 0.00 H new ATOM 0 HB2 ASN A 8 10.151 -3.937 -4.365 1.00 0.00 H new ATOM 0 HB3 ASN A 8 10.699 -3.005 -2.986 1.00 0.00 H new ATOM 0 HD21 ASN A 8 10.362 -5.980 -1.021 1.00 0.00 H new ATOM 0 HD22 ASN A 8 11.420 -4.688 -1.598 1.00 0.00 H new ATOM 135 N LEU A 9 8.647 -1.659 -5.662 1.00 0.00 N ATOM 136 CA LEU A 9 8.890 -0.567 -6.668 1.00 0.00 C ATOM 137 C LEU A 9 8.412 0.795 -6.147 1.00 0.00 C ATOM 138 O LEU A 9 7.446 0.883 -5.406 1.00 0.00 O ATOM 139 CB LEU A 9 8.111 -0.904 -7.942 1.00 0.00 C ATOM 140 CG LEU A 9 8.818 -0.317 -9.163 1.00 0.00 C ATOM 141 CD1 LEU A 9 10.103 -1.099 -9.433 1.00 0.00 C ATOM 142 CD2 LEU A 9 7.893 -0.427 -10.378 1.00 0.00 C ATOM 0 H LEU A 9 8.268 -2.517 -6.064 1.00 0.00 H new ATOM 0 HA LEU A 9 9.961 -0.503 -6.860 1.00 0.00 H new ATOM 0 HB2 LEU A 9 8.023 -1.985 -8.048 1.00 0.00 H new ATOM 0 HB3 LEU A 9 7.098 -0.507 -7.873 1.00 0.00 H new ATOM 0 HG LEU A 9 9.062 0.729 -8.978 1.00 0.00 H new ATOM 0 HD11 LEU A 9 10.607 -0.680 -10.304 1.00 0.00 H new ATOM 0 HD12 LEU A 9 10.760 -1.031 -8.566 1.00 0.00 H new ATOM 0 HD13 LEU A 9 9.860 -2.145 -9.622 1.00 0.00 H new ATOM 0 HD21 LEU A 9 8.391 -0.010 -11.253 1.00 0.00 H new ATOM 0 HD22 LEU A 9 7.655 -1.475 -10.561 1.00 0.00 H new ATOM 0 HD23 LEU A 9 6.973 0.126 -10.186 1.00 0.00 H new ATOM 154 N LEU A 10 9.086 1.847 -6.557 1.00 0.00 N ATOM 155 CA LEU A 10 8.706 3.229 -6.138 1.00 0.00 C ATOM 156 C LEU A 10 7.844 3.850 -7.260 1.00 0.00 C ATOM 157 O LEU A 10 8.370 4.118 -8.326 1.00 0.00 O ATOM 158 CB LEU A 10 9.988 4.060 -5.943 1.00 0.00 C ATOM 159 CG LEU A 10 10.146 4.477 -4.473 1.00 0.00 C ATOM 160 CD1 LEU A 10 8.956 5.343 -4.050 1.00 0.00 C ATOM 161 CD2 LEU A 10 10.218 3.230 -3.581 1.00 0.00 C ATOM 0 H LEU A 10 9.896 1.800 -7.175 1.00 0.00 H new ATOM 0 HA LEU A 10 8.145 3.212 -5.204 1.00 0.00 H new ATOM 0 HB2 LEU A 10 10.855 3.479 -6.257 1.00 0.00 H new ATOM 0 HB3 LEU A 10 9.952 4.947 -6.576 1.00 0.00 H new ATOM 0 HG LEU A 10 11.067 5.050 -4.363 1.00 0.00 H new ATOM 0 HD11 LEU A 10 9.072 5.636 -3.007 1.00 0.00 H new ATOM 0 HD12 LEU A 10 8.914 6.235 -4.675 1.00 0.00 H new ATOM 0 HD13 LEU A 10 8.033 4.775 -4.166 1.00 0.00 H new ATOM 0 HD21 LEU A 10 10.330 3.533 -2.540 1.00 0.00 H new ATOM 0 HD22 LEU A 10 9.303 2.649 -3.693 1.00 0.00 H new ATOM 0 HD23 LEU A 10 11.073 2.621 -3.875 1.00 0.00 H new ATOM 173 N PRO A 11 6.548 4.049 -7.016 1.00 0.00 N ATOM 174 CA PRO A 11 5.639 4.619 -8.036 1.00 0.00 C ATOM 175 C PRO A 11 5.846 6.127 -8.178 1.00 0.00 C ATOM 176 O PRO A 11 6.561 6.742 -7.403 1.00 0.00 O ATOM 177 CB PRO A 11 4.239 4.312 -7.497 1.00 0.00 C ATOM 178 CG PRO A 11 4.395 4.104 -5.974 1.00 0.00 C ATOM 179 CD PRO A 11 5.872 3.742 -5.730 1.00 0.00 C ATOM 0 HA PRO A 11 5.811 4.200 -9.027 1.00 0.00 H new ATOM 0 HB2 PRO A 11 3.553 5.132 -7.709 1.00 0.00 H new ATOM 0 HB3 PRO A 11 3.827 3.421 -7.971 1.00 0.00 H new ATOM 0 HG2 PRO A 11 4.122 5.008 -5.429 1.00 0.00 H new ATOM 0 HG3 PRO A 11 3.738 3.309 -5.622 1.00 0.00 H new ATOM 0 HD2 PRO A 11 6.293 4.325 -4.911 1.00 0.00 H new ATOM 0 HD3 PRO A 11 5.984 2.691 -5.464 1.00 0.00 H new ATOM 187 N GLU A 12 5.215 6.712 -9.172 1.00 0.00 N ATOM 188 CA GLU A 12 5.336 8.182 -9.417 1.00 0.00 C ATOM 189 C GLU A 12 3.932 8.786 -9.508 1.00 0.00 C ATOM 190 O GLU A 12 2.956 8.072 -9.683 1.00 0.00 O ATOM 191 CB GLU A 12 6.079 8.420 -10.737 1.00 0.00 C ATOM 192 CG GLU A 12 7.400 7.643 -10.743 1.00 0.00 C ATOM 193 CD GLU A 12 8.453 8.416 -9.948 1.00 0.00 C ATOM 194 OE1 GLU A 12 8.868 9.463 -10.416 1.00 0.00 O ATOM 195 OE2 GLU A 12 8.826 7.947 -8.887 1.00 0.00 O ATOM 0 H GLU A 12 4.612 6.222 -9.833 1.00 0.00 H new ATOM 0 HA GLU A 12 5.889 8.649 -8.602 1.00 0.00 H new ATOM 0 HB2 GLU A 12 5.458 8.104 -11.575 1.00 0.00 H new ATOM 0 HB3 GLU A 12 6.273 9.485 -10.868 1.00 0.00 H new ATOM 0 HG2 GLU A 12 7.254 6.654 -10.308 1.00 0.00 H new ATOM 0 HG3 GLU A 12 7.741 7.493 -11.767 1.00 0.00 H new ATOM 202 N THR A 13 3.827 10.093 -9.391 1.00 0.00 N ATOM 203 CA THR A 13 2.492 10.768 -9.469 1.00 0.00 C ATOM 204 C THR A 13 2.209 11.168 -10.918 1.00 0.00 C ATOM 205 O THR A 13 1.117 10.964 -11.420 1.00 0.00 O ATOM 206 CB THR A 13 2.483 12.021 -8.584 1.00 0.00 C ATOM 207 OG1 THR A 13 3.773 12.622 -8.582 1.00 0.00 O ATOM 208 CG2 THR A 13 2.093 11.639 -7.155 1.00 0.00 C ATOM 0 H THR A 13 4.616 10.723 -9.244 1.00 0.00 H new ATOM 0 HA THR A 13 1.723 10.079 -9.120 1.00 0.00 H new ATOM 0 HB THR A 13 1.758 12.732 -8.980 1.00 0.00 H new ATOM 0 HG1 THR A 13 3.760 13.422 -8.017 1.00 0.00 H new ATOM 0 HG21 THR A 13 2.087 12.531 -6.529 1.00 0.00 H new ATOM 0 HG22 THR A 13 1.100 11.190 -7.157 1.00 0.00 H new ATOM 0 HG23 THR A 13 2.814 10.923 -6.760 1.00 0.00 H new ATOM 216 N GLY A 14 3.194 11.732 -11.583 1.00 0.00 N ATOM 217 CA GLY A 14 3.023 12.157 -13.008 1.00 0.00 C ATOM 218 C GLY A 14 2.960 13.682 -13.082 1.00 0.00 C ATOM 219 O GLY A 14 2.165 14.241 -13.821 1.00 0.00 O ATOM 0 H GLY A 14 4.118 11.917 -11.192 1.00 0.00 H new ATOM 0 HA2 GLY A 14 3.852 11.787 -13.611 1.00 0.00 H new ATOM 0 HA3 GLY A 14 2.112 11.724 -13.421 1.00 0.00 H new ATOM 223 N ARG A 15 3.797 14.350 -12.316 1.00 0.00 N ATOM 224 CA ARG A 15 3.821 15.850 -12.312 1.00 0.00 C ATOM 225 C ARG A 15 2.429 16.384 -11.939 1.00 0.00 C ATOM 226 O ARG A 15 2.033 17.464 -12.356 1.00 0.00 O ATOM 227 CB ARG A 15 4.220 16.349 -13.706 1.00 0.00 C ATOM 228 CG ARG A 15 4.977 17.674 -13.575 1.00 0.00 C ATOM 229 CD ARG A 15 5.901 17.869 -14.780 1.00 0.00 C ATOM 230 NE ARG A 15 5.672 19.222 -15.360 1.00 0.00 N ATOM 231 CZ ARG A 15 6.603 20.132 -15.282 1.00 0.00 C ATOM 232 NH1 ARG A 15 7.674 20.031 -16.020 1.00 0.00 N ATOM 233 NH2 ARG A 15 6.464 21.141 -14.467 1.00 0.00 N ATOM 0 H ARG A 15 4.471 13.913 -11.687 1.00 0.00 H new ATOM 0 HA ARG A 15 4.545 16.208 -11.580 1.00 0.00 H new ATOM 0 HB2 ARG A 15 4.845 15.608 -14.204 1.00 0.00 H new ATOM 0 HB3 ARG A 15 3.332 16.484 -14.324 1.00 0.00 H new ATOM 0 HG2 ARG A 15 4.270 18.501 -13.510 1.00 0.00 H new ATOM 0 HG3 ARG A 15 5.560 17.680 -12.654 1.00 0.00 H new ATOM 0 HD2 ARG A 15 6.942 17.762 -14.476 1.00 0.00 H new ATOM 0 HD3 ARG A 15 5.708 17.102 -15.529 1.00 0.00 H new ATOM 0 HE ARG A 15 4.786 19.437 -15.818 1.00 0.00 H new ATOM 0 HH11 ARG A 15 7.782 19.241 -16.657 1.00 0.00 H new ATOM 0 HH12 ARG A 15 8.403 20.742 -15.960 1.00 0.00 H new ATOM 0 HH21 ARG A 15 5.627 21.219 -13.890 1.00 0.00 H new ATOM 0 HH22 ARG A 15 7.193 21.852 -14.407 1.00 0.00 H new ATOM 247 N CYS A 16 1.695 15.631 -11.145 1.00 0.00 N ATOM 248 CA CYS A 16 0.332 16.058 -10.718 1.00 0.00 C ATOM 249 C CYS A 16 0.119 15.663 -9.259 1.00 0.00 C ATOM 250 O CYS A 16 0.317 14.521 -8.880 1.00 0.00 O ATOM 251 CB CYS A 16 -0.719 15.379 -11.595 1.00 0.00 C ATOM 252 SG CYS A 16 -0.385 15.756 -13.335 1.00 0.00 S ATOM 0 H CYS A 16 1.993 14.729 -10.774 1.00 0.00 H new ATOM 0 HA CYS A 16 0.237 17.139 -10.822 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -0.701 14.301 -11.435 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -1.716 15.725 -11.321 1.00 0.00 H new ATOM 257 N ASN A 17 -0.274 16.616 -8.450 1.00 0.00 N ATOM 258 CA ASN A 17 -0.504 16.354 -6.994 1.00 0.00 C ATOM 259 C ASN A 17 -1.968 16.629 -6.640 1.00 0.00 C ATOM 260 O ASN A 17 -2.509 17.674 -6.965 1.00 0.00 O ATOM 261 CB ASN A 17 0.401 17.266 -6.163 1.00 0.00 C ATOM 262 CG ASN A 17 1.865 16.909 -6.420 1.00 0.00 C ATOM 263 OD1 ASN A 17 2.263 15.772 -6.261 1.00 0.00 O ATOM 264 ND2 ASN A 17 2.692 17.840 -6.810 1.00 0.00 N ATOM 0 H ASN A 17 -0.448 17.578 -8.741 1.00 0.00 H new ATOM 0 HA ASN A 17 -0.272 15.311 -6.777 1.00 0.00 H new ATOM 0 HB2 ASN A 17 0.220 18.309 -6.422 1.00 0.00 H new ATOM 0 HB3 ASN A 17 0.170 17.156 -5.103 1.00 0.00 H new ATOM 0 HD21 ASN A 17 3.672 17.613 -6.981 1.00 0.00 H new ATOM 0 HD22 ASN A 17 2.359 18.795 -6.944 1.00 0.00 H new ATOM 271 N ALA A 18 -2.597 15.691 -5.968 1.00 0.00 N ATOM 272 CA ALA A 18 -4.028 15.846 -5.557 1.00 0.00 C ATOM 273 C ALA A 18 -4.425 14.655 -4.684 1.00 0.00 C ATOM 274 O ALA A 18 -4.071 13.525 -4.976 1.00 0.00 O ATOM 275 CB ALA A 18 -4.920 15.888 -6.800 1.00 0.00 C ATOM 0 H ALA A 18 -2.169 14.810 -5.683 1.00 0.00 H new ATOM 0 HA ALA A 18 -4.151 16.773 -4.998 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -5.961 16.001 -6.497 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -4.631 16.732 -7.427 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -4.804 14.962 -7.362 1.00 0.00 H new ATOM 281 N LEU A 19 -5.157 14.906 -3.618 1.00 0.00 N ATOM 282 CA LEU A 19 -5.591 13.803 -2.705 1.00 0.00 C ATOM 283 C LEU A 19 -6.458 12.816 -3.485 1.00 0.00 C ATOM 284 O LEU A 19 -7.482 13.182 -4.038 1.00 0.00 O ATOM 285 CB LEU A 19 -6.391 14.387 -1.541 1.00 0.00 C ATOM 286 CG LEU A 19 -5.423 14.948 -0.498 1.00 0.00 C ATOM 287 CD1 LEU A 19 -5.098 16.404 -0.832 1.00 0.00 C ATOM 288 CD2 LEU A 19 -6.068 14.875 0.888 1.00 0.00 C ATOM 0 H LEU A 19 -5.472 15.836 -3.343 1.00 0.00 H new ATOM 0 HA LEU A 19 -4.716 13.286 -2.312 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -7.055 15.174 -1.899 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -7.020 13.617 -1.094 1.00 0.00 H new ATOM 0 HG LEU A 19 -4.505 14.361 -0.504 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -4.408 16.803 -0.088 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -4.638 16.457 -1.819 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -6.016 16.992 -0.828 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -5.379 15.275 1.632 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -6.987 15.461 0.893 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -6.299 13.837 1.128 1.00 0.00 H new ATOM 300 N ILE A 20 -6.046 11.568 -3.527 1.00 0.00 N ATOM 301 CA ILE A 20 -6.806 10.518 -4.254 1.00 0.00 C ATOM 302 C ILE A 20 -6.436 9.188 -3.595 1.00 0.00 C ATOM 303 O ILE A 20 -5.279 9.004 -3.252 1.00 0.00 O ATOM 304 CB ILE A 20 -6.400 10.503 -5.739 1.00 0.00 C ATOM 305 CG1 ILE A 20 -6.711 11.875 -6.368 1.00 0.00 C ATOM 306 CG2 ILE A 20 -7.180 9.403 -6.471 1.00 0.00 C ATOM 307 CD1 ILE A 20 -6.415 11.855 -7.874 1.00 0.00 C ATOM 0 H ILE A 20 -5.195 11.234 -3.075 1.00 0.00 H new ATOM 0 HA ILE A 20 -7.880 10.700 -4.207 1.00 0.00 H new ATOM 0 HB ILE A 20 -5.332 10.302 -5.826 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -7.757 12.130 -6.200 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -6.113 12.647 -5.884 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -6.893 9.392 -7.523 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -6.953 8.436 -6.023 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -8.249 9.599 -6.389 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -6.640 12.832 -8.302 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -5.362 11.622 -8.035 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -7.032 11.097 -8.356 1.00 0.00 H new ATOM 319 N PRO A 21 -7.399 8.301 -3.404 1.00 0.00 N ATOM 320 CA PRO A 21 -7.125 7.015 -2.753 1.00 0.00 C ATOM 321 C PRO A 21 -6.279 6.114 -3.663 1.00 0.00 C ATOM 322 O PRO A 21 -6.743 5.084 -4.137 1.00 0.00 O ATOM 323 CB PRO A 21 -8.520 6.438 -2.467 1.00 0.00 C ATOM 324 CG PRO A 21 -9.486 7.141 -3.443 1.00 0.00 C ATOM 325 CD PRO A 21 -8.817 8.474 -3.820 1.00 0.00 C ATOM 0 HA PRO A 21 -6.540 7.108 -1.838 1.00 0.00 H new ATOM 0 HB2 PRO A 21 -8.533 5.358 -2.617 1.00 0.00 H new ATOM 0 HB3 PRO A 21 -8.812 6.620 -1.433 1.00 0.00 H new ATOM 0 HG2 PRO A 21 -9.660 6.529 -4.328 1.00 0.00 H new ATOM 0 HG3 PRO A 21 -10.456 7.310 -2.976 1.00 0.00 H new ATOM 0 HD2 PRO A 21 -8.897 8.672 -4.889 1.00 0.00 H new ATOM 0 HD3 PRO A 21 -9.284 9.314 -3.305 1.00 0.00 H new ATOM 333 N ALA A 22 -5.019 6.477 -3.873 1.00 0.00 N ATOM 334 CA ALA A 22 -4.122 5.618 -4.707 1.00 0.00 C ATOM 335 C ALA A 22 -3.366 4.727 -3.747 1.00 0.00 C ATOM 336 O ALA A 22 -2.544 5.180 -2.981 1.00 0.00 O ATOM 337 CB ALA A 22 -3.141 6.442 -5.519 1.00 0.00 C ATOM 0 H ALA A 22 -4.588 7.324 -3.502 1.00 0.00 H new ATOM 0 HA ALA A 22 -4.715 5.045 -5.420 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -2.510 5.778 -6.109 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -3.689 7.108 -6.185 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -2.518 7.032 -4.847 1.00 0.00 H new ATOM 343 N PHE A 23 -3.718 3.478 -3.742 1.00 0.00 N ATOM 344 CA PHE A 23 -3.128 2.512 -2.772 1.00 0.00 C ATOM 345 C PHE A 23 -2.197 1.509 -3.439 1.00 0.00 C ATOM 346 O PHE A 23 -2.394 1.129 -4.572 1.00 0.00 O ATOM 347 CB PHE A 23 -4.274 1.707 -2.162 1.00 0.00 C ATOM 348 CG PHE A 23 -5.053 2.498 -1.129 1.00 0.00 C ATOM 349 CD1 PHE A 23 -5.523 3.800 -1.404 1.00 0.00 C ATOM 350 CD2 PHE A 23 -5.347 1.898 0.103 1.00 0.00 C ATOM 351 CE1 PHE A 23 -6.279 4.487 -0.453 1.00 0.00 C ATOM 352 CE2 PHE A 23 -6.101 2.594 1.058 1.00 0.00 C ATOM 353 CZ PHE A 23 -6.571 3.886 0.780 1.00 0.00 C ATOM 0 H PHE A 23 -4.403 3.074 -4.380 1.00 0.00 H new ATOM 0 HA PHE A 23 -2.560 3.084 -2.039 1.00 0.00 H new ATOM 0 HB2 PHE A 23 -4.950 1.385 -2.954 1.00 0.00 H new ATOM 0 HB3 PHE A 23 -3.874 0.805 -1.699 1.00 0.00 H new ATOM 0 HD1 PHE A 23 -5.297 4.266 -2.352 1.00 0.00 H new ATOM 0 HD2 PHE A 23 -4.993 0.900 0.316 1.00 0.00 H new ATOM 0 HE1 PHE A 23 -6.639 5.482 -0.667 1.00 0.00 H new ATOM 0 HE2 PHE A 23 -6.321 2.134 2.010 1.00 0.00 H new ATOM 0 HZ PHE A 23 -7.157 4.418 1.515 1.00 0.00 H new ATOM 363 N TYR A 24 -1.234 1.024 -2.687 1.00 0.00 N ATOM 364 CA TYR A 24 -0.320 -0.043 -3.196 1.00 0.00 C ATOM 365 C TYR A 24 0.326 -0.759 -2.010 1.00 0.00 C ATOM 366 O TYR A 24 0.086 -0.411 -0.864 1.00 0.00 O ATOM 367 CB TYR A 24 0.712 0.490 -4.199 1.00 0.00 C ATOM 368 CG TYR A 24 1.706 1.405 -3.552 1.00 0.00 C ATOM 369 CD1 TYR A 24 2.703 0.887 -2.718 1.00 0.00 C ATOM 370 CD2 TYR A 24 1.651 2.772 -3.823 1.00 0.00 C ATOM 371 CE1 TYR A 24 3.647 1.738 -2.148 1.00 0.00 C ATOM 372 CE2 TYR A 24 2.600 3.632 -3.256 1.00 0.00 C ATOM 373 CZ TYR A 24 3.600 3.116 -2.418 1.00 0.00 C ATOM 374 OH TYR A 24 4.538 3.962 -1.858 1.00 0.00 O ATOM 0 H TYR A 24 -1.043 1.328 -1.732 1.00 0.00 H new ATOM 0 HA TYR A 24 -0.909 -0.766 -3.760 1.00 0.00 H new ATOM 0 HB2 TYR A 24 1.237 -0.348 -4.658 1.00 0.00 H new ATOM 0 HB3 TYR A 24 0.198 1.022 -5.000 1.00 0.00 H new ATOM 0 HD1 TYR A 24 2.741 -0.173 -2.516 1.00 0.00 H new ATOM 0 HD2 TYR A 24 0.879 3.166 -4.468 1.00 0.00 H new ATOM 0 HE1 TYR A 24 4.413 1.339 -1.500 1.00 0.00 H new ATOM 0 HE2 TYR A 24 2.562 4.691 -3.464 1.00 0.00 H new ATOM 0 HH TYR A 24 4.363 4.882 -2.147 1.00 0.00 H new ATOM 384 N TYR A 25 1.086 -1.794 -2.279 1.00 0.00 N ATOM 385 CA TYR A 25 1.698 -2.603 -1.178 1.00 0.00 C ATOM 386 C TYR A 25 3.116 -2.148 -0.860 1.00 0.00 C ATOM 387 O TYR A 25 3.928 -1.907 -1.736 1.00 0.00 O ATOM 388 CB TYR A 25 1.720 -4.062 -1.610 1.00 0.00 C ATOM 389 CG TYR A 25 1.837 -4.962 -0.409 1.00 0.00 C ATOM 390 CD1 TYR A 25 3.016 -4.986 0.344 1.00 0.00 C ATOM 391 CD2 TYR A 25 0.762 -5.783 -0.053 1.00 0.00 C ATOM 392 CE1 TYR A 25 3.120 -5.835 1.453 1.00 0.00 C ATOM 393 CE2 TYR A 25 0.864 -6.629 1.055 1.00 0.00 C ATOM 394 CZ TYR A 25 2.043 -6.657 1.808 1.00 0.00 C ATOM 395 OH TYR A 25 2.143 -7.497 2.899 1.00 0.00 O ATOM 0 H TYR A 25 1.310 -2.115 -3.221 1.00 0.00 H new ATOM 0 HA TYR A 25 1.101 -2.470 -0.276 1.00 0.00 H new ATOM 0 HB2 TYR A 25 0.811 -4.298 -2.162 1.00 0.00 H new ATOM 0 HB3 TYR A 25 2.558 -4.235 -2.286 1.00 0.00 H new ATOM 0 HD1 TYR A 25 3.845 -4.350 0.070 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -0.148 -5.763 -0.635 1.00 0.00 H new ATOM 0 HE1 TYR A 25 4.030 -5.856 2.034 1.00 0.00 H new ATOM 0 HE2 TYR A 25 0.033 -7.261 1.330 1.00 0.00 H new ATOM 0 HH TYR A 25 3.085 -7.592 3.153 1.00 0.00 H new ATOM 405 N ASN A 26 3.395 -2.055 0.416 1.00 0.00 N ATOM 406 CA ASN A 26 4.745 -1.642 0.905 1.00 0.00 C ATOM 407 C ASN A 26 5.377 -2.815 1.660 1.00 0.00 C ATOM 408 O ASN A 26 4.737 -3.439 2.497 1.00 0.00 O ATOM 409 CB ASN A 26 4.600 -0.448 1.852 1.00 0.00 C ATOM 410 CG ASN A 26 5.953 0.249 2.012 1.00 0.00 C ATOM 411 OD1 ASN A 26 6.624 0.529 1.039 1.00 0.00 O ATOM 412 ND2 ASN A 26 6.383 0.541 3.208 1.00 0.00 N ATOM 0 H ASN A 26 2.724 -2.254 1.158 1.00 0.00 H new ATOM 0 HA ASN A 26 5.375 -1.360 0.061 1.00 0.00 H new ATOM 0 HB2 ASN A 26 3.863 0.253 1.460 1.00 0.00 H new ATOM 0 HB3 ASN A 26 4.235 -0.783 2.823 1.00 0.00 H new ATOM 0 HD21 ASN A 26 7.284 1.005 3.327 1.00 0.00 H new ATOM 0 HD22 ASN A 26 5.819 0.305 4.024 1.00 0.00 H new ATOM 419 N SER A 27 6.623 -3.115 1.357 1.00 0.00 N ATOM 420 CA SER A 27 7.335 -4.249 2.025 1.00 0.00 C ATOM 421 C SER A 27 7.594 -3.916 3.498 1.00 0.00 C ATOM 422 O SER A 27 7.256 -4.689 4.379 1.00 0.00 O ATOM 423 CB SER A 27 8.671 -4.491 1.321 1.00 0.00 C ATOM 424 OG SER A 27 9.300 -5.632 1.888 1.00 0.00 O ATOM 0 H SER A 27 7.180 -2.613 0.666 1.00 0.00 H new ATOM 0 HA SER A 27 6.715 -5.143 1.965 1.00 0.00 H new ATOM 0 HB2 SER A 27 8.511 -4.643 0.254 1.00 0.00 H new ATOM 0 HB3 SER A 27 9.314 -3.617 1.426 1.00 0.00 H new ATOM 0 HG SER A 27 10.156 -5.791 1.438 1.00 0.00 H new ATOM 430 N HIS A 28 8.204 -2.774 3.764 1.00 0.00 N ATOM 431 CA HIS A 28 8.516 -2.366 5.175 1.00 0.00 C ATOM 432 C HIS A 28 7.253 -2.441 6.043 1.00 0.00 C ATOM 433 O HIS A 28 7.319 -2.794 7.210 1.00 0.00 O ATOM 434 CB HIS A 28 9.056 -0.935 5.182 1.00 0.00 C ATOM 435 CG HIS A 28 10.435 -0.922 4.579 1.00 0.00 C ATOM 436 ND1 HIS A 28 10.931 0.170 3.886 1.00 0.00 N ATOM 437 CD2 HIS A 28 11.433 -1.866 4.553 1.00 0.00 C ATOM 438 CE1 HIS A 28 12.175 -0.140 3.475 1.00 0.00 C ATOM 439 NE2 HIS A 28 12.530 -1.370 3.856 1.00 0.00 N ATOM 0 H HIS A 28 8.500 -2.104 3.054 1.00 0.00 H new ATOM 0 HA HIS A 28 9.265 -3.045 5.583 1.00 0.00 H new ATOM 0 HB2 HIS A 28 8.393 -0.281 4.616 1.00 0.00 H new ATOM 0 HB3 HIS A 28 9.089 -0.551 6.202 1.00 0.00 H new ATOM 0 HD2 HIS A 28 11.375 -2.845 5.005 1.00 0.00 H new ATOM 0 HE1 HIS A 28 12.809 0.525 2.907 1.00 0.00 H new ATOM 0 HE2 HIS A 28 13.415 -1.844 3.675 1.00 0.00 H new ATOM 447 N LEU A 29 6.114 -2.115 5.472 1.00 0.00 N ATOM 448 CA LEU A 29 4.826 -2.160 6.236 1.00 0.00 C ATOM 449 C LEU A 29 4.247 -3.575 6.185 1.00 0.00 C ATOM 450 O LEU A 29 3.511 -3.976 7.071 1.00 0.00 O ATOM 451 CB LEU A 29 3.828 -1.175 5.618 1.00 0.00 C ATOM 452 CG LEU A 29 2.565 -1.095 6.489 1.00 0.00 C ATOM 453 CD1 LEU A 29 2.609 0.173 7.347 1.00 0.00 C ATOM 454 CD2 LEU A 29 1.323 -1.050 5.589 1.00 0.00 C ATOM 0 H LEU A 29 6.023 -1.817 4.501 1.00 0.00 H new ATOM 0 HA LEU A 29 5.012 -1.884 7.274 1.00 0.00 H new ATOM 0 HB2 LEU A 29 4.284 -0.189 5.531 1.00 0.00 H new ATOM 0 HB3 LEU A 29 3.565 -1.495 4.610 1.00 0.00 H new ATOM 0 HG LEU A 29 2.520 -1.972 7.135 1.00 0.00 H new ATOM 0 HD11 LEU A 29 1.712 0.227 7.963 1.00 0.00 H new ATOM 0 HD12 LEU A 29 3.489 0.147 7.989 1.00 0.00 H new ATOM 0 HD13 LEU A 29 2.657 1.049 6.700 1.00 0.00 H new ATOM 0 HD21 LEU A 29 0.427 -0.993 6.208 1.00 0.00 H new ATOM 0 HD22 LEU A 29 1.374 -0.174 4.943 1.00 0.00 H new ATOM 0 HD23 LEU A 29 1.285 -1.951 4.977 1.00 0.00 H new ATOM 466 N HIS A 30 4.580 -4.329 5.158 1.00 0.00 N ATOM 467 CA HIS A 30 4.066 -5.729 5.025 1.00 0.00 C ATOM 468 C HIS A 30 2.539 -5.666 4.874 1.00 0.00 C ATOM 469 O HIS A 30 1.817 -6.551 5.312 1.00 0.00 O ATOM 470 CB HIS A 30 4.446 -6.527 6.284 1.00 0.00 C ATOM 471 CG HIS A 30 5.561 -7.476 5.957 1.00 0.00 C ATOM 472 ND1 HIS A 30 5.344 -8.785 5.560 1.00 0.00 N ATOM 473 CD2 HIS A 30 6.920 -7.301 5.957 1.00 0.00 C ATOM 474 CE1 HIS A 30 6.549 -9.344 5.337 1.00 0.00 C ATOM 475 NE2 HIS A 30 7.545 -8.481 5.566 1.00 0.00 N ATOM 0 H HIS A 30 5.193 -4.027 4.400 1.00 0.00 H new ATOM 0 HA HIS A 30 4.501 -6.221 4.155 1.00 0.00 H new ATOM 0 HB2 HIS A 30 4.754 -5.848 7.079 1.00 0.00 H new ATOM 0 HB3 HIS A 30 3.581 -7.078 6.653 1.00 0.00 H new ATOM 0 HD2 HIS A 30 7.429 -6.386 6.221 1.00 0.00 H new ATOM 0 HE1 HIS A 30 6.693 -10.364 5.013 1.00 0.00 H new ATOM 0 HE2 HIS A 30 8.546 -8.651 5.474 1.00 0.00 H new ATOM 483 N LYS A 31 2.056 -4.610 4.254 1.00 0.00 N ATOM 484 CA LYS A 31 0.584 -4.428 4.049 1.00 0.00 C ATOM 485 C LYS A 31 0.366 -3.396 2.942 1.00 0.00 C ATOM 486 O LYS A 31 1.300 -3.003 2.259 1.00 0.00 O ATOM 487 CB LYS A 31 -0.049 -3.929 5.356 1.00 0.00 C ATOM 488 CG LYS A 31 -0.700 -5.104 6.096 1.00 0.00 C ATOM 489 CD LYS A 31 -1.836 -4.585 6.985 1.00 0.00 C ATOM 490 CE LYS A 31 -2.806 -5.729 7.300 1.00 0.00 C ATOM 491 NZ LYS A 31 -3.677 -5.344 8.449 1.00 0.00 N ATOM 0 H LYS A 31 2.631 -3.857 3.877 1.00 0.00 H new ATOM 0 HA LYS A 31 0.123 -5.374 3.765 1.00 0.00 H new ATOM 0 HB2 LYS A 31 0.711 -3.466 5.986 1.00 0.00 H new ATOM 0 HB3 LYS A 31 -0.795 -3.164 5.141 1.00 0.00 H new ATOM 0 HG2 LYS A 31 -1.087 -5.829 5.380 1.00 0.00 H new ATOM 0 HG3 LYS A 31 0.043 -5.621 6.703 1.00 0.00 H new ATOM 0 HD2 LYS A 31 -1.429 -4.175 7.909 1.00 0.00 H new ATOM 0 HD3 LYS A 31 -2.364 -3.775 6.482 1.00 0.00 H new ATOM 0 HE2 LYS A 31 -3.417 -5.952 6.426 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -2.250 -6.635 7.540 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -4.335 -6.121 8.662 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -3.086 -5.152 9.283 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 -4.218 -4.490 8.204 1.00 0.00 H new ATOM 505 N CYS A 32 -0.858 -2.955 2.772 1.00 0.00 N ATOM 506 CA CYS A 32 -1.162 -1.938 1.719 1.00 0.00 C ATOM 507 C CYS A 32 -1.094 -0.547 2.338 1.00 0.00 C ATOM 508 O CYS A 32 -1.270 -0.384 3.534 1.00 0.00 O ATOM 509 CB CYS A 32 -2.572 -2.149 1.164 1.00 0.00 C ATOM 510 SG CYS A 32 -2.776 -1.162 -0.336 1.00 0.00 S ATOM 0 H CYS A 32 -1.662 -3.258 3.321 1.00 0.00 H new ATOM 0 HA CYS A 32 -0.436 -2.040 0.913 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -2.735 -3.204 0.944 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -3.315 -1.860 1.907 1.00 0.00 H new ATOM 515 N GLN A 33 -0.851 0.448 1.519 1.00 0.00 N ATOM 516 CA GLN A 33 -0.776 1.852 2.007 1.00 0.00 C ATOM 517 C GLN A 33 -1.343 2.763 0.927 1.00 0.00 C ATOM 518 O GLN A 33 -1.352 2.412 -0.243 1.00 0.00 O ATOM 519 CB GLN A 33 0.680 2.232 2.285 1.00 0.00 C ATOM 520 CG GLN A 33 0.733 3.638 2.889 1.00 0.00 C ATOM 521 CD GLN A 33 2.142 3.917 3.417 1.00 0.00 C ATOM 522 OE1 GLN A 33 3.116 3.724 2.716 1.00 0.00 O ATOM 523 NE2 GLN A 33 2.294 4.367 4.633 1.00 0.00 N ATOM 0 H GLN A 33 -0.700 0.339 0.516 1.00 0.00 H new ATOM 0 HA GLN A 33 -1.346 1.956 2.930 1.00 0.00 H new ATOM 0 HB2 GLN A 33 1.131 1.513 2.969 1.00 0.00 H new ATOM 0 HB3 GLN A 33 1.259 2.199 1.362 1.00 0.00 H new ATOM 0 HG2 GLN A 33 0.463 4.379 2.136 1.00 0.00 H new ATOM 0 HG3 GLN A 33 0.007 3.725 3.697 1.00 0.00 H new ATOM 0 HE21 GLN A 33 1.478 4.529 5.222 1.00 0.00 H new ATOM 0 HE22 GLN A 33 3.229 4.556 4.994 1.00 0.00 H new ATOM 532 N LYS A 34 -1.813 3.922 1.315 1.00 0.00 N ATOM 533 CA LYS A 34 -2.391 4.875 0.328 1.00 0.00 C ATOM 534 C LYS A 34 -1.351 5.940 -0.012 1.00 0.00 C ATOM 535 O LYS A 34 -0.437 6.188 0.758 1.00 0.00 O ATOM 536 CB LYS A 34 -3.630 5.536 0.934 1.00 0.00 C ATOM 537 CG LYS A 34 -3.267 6.232 2.249 1.00 0.00 C ATOM 538 CD LYS A 34 -4.187 7.436 2.454 1.00 0.00 C ATOM 539 CE LYS A 34 -3.704 8.598 1.585 1.00 0.00 C ATOM 540 NZ LYS A 34 -4.196 9.883 2.156 1.00 0.00 N ATOM 0 H LYS A 34 -1.820 4.248 2.281 1.00 0.00 H new ATOM 0 HA LYS A 34 -2.673 4.343 -0.581 1.00 0.00 H new ATOM 0 HB2 LYS A 34 -4.045 6.260 0.233 1.00 0.00 H new ATOM 0 HB3 LYS A 34 -4.401 4.786 1.111 1.00 0.00 H new ATOM 0 HG2 LYS A 34 -3.368 5.536 3.082 1.00 0.00 H new ATOM 0 HG3 LYS A 34 -2.226 6.555 2.228 1.00 0.00 H new ATOM 0 HD2 LYS A 34 -5.212 7.173 2.192 1.00 0.00 H new ATOM 0 HD3 LYS A 34 -4.191 7.730 3.504 1.00 0.00 H new ATOM 0 HE2 LYS A 34 -2.615 8.602 1.537 1.00 0.00 H new ATOM 0 HE3 LYS A 34 -4.067 8.478 0.564 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 -3.868 10.674 1.565 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 -5.236 9.877 2.180 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 -3.828 9.997 3.122 1.00 0.00 H new ATOM 554 N PHE A 35 -1.498 6.571 -1.153 1.00 0.00 N ATOM 555 CA PHE A 35 -0.543 7.632 -1.569 1.00 0.00 C ATOM 556 C PHE A 35 -1.287 8.683 -2.411 1.00 0.00 C ATOM 557 O PHE A 35 -2.481 8.548 -2.676 1.00 0.00 O ATOM 558 CB PHE A 35 0.651 6.993 -2.314 1.00 0.00 C ATOM 559 CG PHE A 35 0.343 6.710 -3.769 1.00 0.00 C ATOM 560 CD1 PHE A 35 0.509 7.718 -4.727 1.00 0.00 C ATOM 561 CD2 PHE A 35 -0.082 5.435 -4.160 1.00 0.00 C ATOM 562 CE1 PHE A 35 0.244 7.453 -6.074 1.00 0.00 C ATOM 563 CE2 PHE A 35 -0.344 5.170 -5.507 1.00 0.00 C ATOM 564 CZ PHE A 35 -0.181 6.180 -6.464 1.00 0.00 C ATOM 0 H PHE A 35 -2.250 6.389 -1.818 1.00 0.00 H new ATOM 0 HA PHE A 35 -0.133 8.147 -0.700 1.00 0.00 H new ATOM 0 HB2 PHE A 35 1.512 7.658 -2.251 1.00 0.00 H new ATOM 0 HB3 PHE A 35 0.929 6.063 -1.818 1.00 0.00 H new ATOM 0 HD1 PHE A 35 0.842 8.700 -4.425 1.00 0.00 H new ATOM 0 HD2 PHE A 35 -0.207 4.657 -3.422 1.00 0.00 H new ATOM 0 HE1 PHE A 35 0.368 8.231 -6.812 1.00 0.00 H new ATOM 0 HE2 PHE A 35 -0.672 4.187 -5.810 1.00 0.00 H new ATOM 0 HZ PHE A 35 -0.384 5.975 -7.505 1.00 0.00 H new ATOM 574 N ASN A 36 -0.594 9.733 -2.794 1.00 0.00 N ATOM 575 CA ASN A 36 -1.231 10.839 -3.573 1.00 0.00 C ATOM 576 C ASN A 36 -1.041 10.634 -5.076 1.00 0.00 C ATOM 577 O ASN A 36 0.068 10.472 -5.558 1.00 0.00 O ATOM 578 CB ASN A 36 -0.588 12.159 -3.159 1.00 0.00 C ATOM 579 CG ASN A 36 -1.597 13.296 -3.318 1.00 0.00 C ATOM 580 OD1 ASN A 36 -1.675 13.907 -4.362 1.00 0.00 O ATOM 581 ND2 ASN A 36 -2.377 13.606 -2.319 1.00 0.00 N ATOM 0 H ASN A 36 0.397 9.869 -2.596 1.00 0.00 H new ATOM 0 HA ASN A 36 -2.301 10.848 -3.363 1.00 0.00 H new ATOM 0 HB2 ASN A 36 -0.251 12.101 -2.124 1.00 0.00 H new ATOM 0 HB3 ASN A 36 0.293 12.353 -3.771 1.00 0.00 H new ATOM 0 HD21 ASN A 36 -3.053 14.363 -2.416 1.00 0.00 H new ATOM 0 HD22 ASN A 36 -2.310 13.091 -1.441 1.00 0.00 H new ATOM 588 N TYR A 37 -2.135 10.659 -5.806 1.00 0.00 N ATOM 589 CA TYR A 37 -2.091 10.486 -7.289 1.00 0.00 C ATOM 590 C TYR A 37 -2.955 11.569 -7.944 1.00 0.00 C ATOM 591 O TYR A 37 -3.759 12.211 -7.283 1.00 0.00 O ATOM 592 CB TYR A 37 -2.637 9.103 -7.657 1.00 0.00 C ATOM 593 CG TYR A 37 -2.376 8.833 -9.118 1.00 0.00 C ATOM 594 CD1 TYR A 37 -1.074 8.921 -9.621 1.00 0.00 C ATOM 595 CD2 TYR A 37 -3.437 8.501 -9.969 1.00 0.00 C ATOM 596 CE1 TYR A 37 -0.830 8.676 -10.975 1.00 0.00 C ATOM 597 CE2 TYR A 37 -3.193 8.257 -11.326 1.00 0.00 C ATOM 598 CZ TYR A 37 -1.889 8.344 -11.829 1.00 0.00 C ATOM 599 OH TYR A 37 -1.648 8.104 -13.165 1.00 0.00 O ATOM 0 H TYR A 37 -3.071 10.795 -5.425 1.00 0.00 H new ATOM 0 HA TYR A 37 -1.063 10.573 -7.641 1.00 0.00 H new ATOM 0 HB2 TYR A 37 -2.162 8.337 -7.044 1.00 0.00 H new ATOM 0 HB3 TYR A 37 -3.707 9.056 -7.453 1.00 0.00 H new ATOM 0 HD1 TYR A 37 -0.257 9.178 -8.963 1.00 0.00 H new ATOM 0 HD2 TYR A 37 -4.442 8.433 -9.579 1.00 0.00 H new ATOM 0 HE1 TYR A 37 0.176 8.743 -11.363 1.00 0.00 H new ATOM 0 HE2 TYR A 37 -4.010 8.002 -11.984 1.00 0.00 H new ATOM 0 HH TYR A 37 -2.491 7.886 -13.615 1.00 0.00 H new ATOM 609 N GLY A 38 -2.790 11.776 -9.234 1.00 0.00 N ATOM 610 CA GLY A 38 -3.588 12.817 -9.958 1.00 0.00 C ATOM 611 C GLY A 38 -4.297 12.182 -11.155 1.00 0.00 C ATOM 612 O GLY A 38 -5.514 12.201 -11.244 1.00 0.00 O ATOM 0 H GLY A 38 -2.130 11.262 -9.818 1.00 0.00 H new ATOM 0 HA2 GLY A 38 -4.320 13.262 -9.284 1.00 0.00 H new ATOM 0 HA3 GLY A 38 -2.934 13.621 -10.295 1.00 0.00 H new ATOM 616 N GLY A 39 -3.534 11.621 -12.066 1.00 0.00 N ATOM 617 CA GLY A 39 -4.126 10.968 -13.277 1.00 0.00 C ATOM 618 C GLY A 39 -3.445 11.496 -14.544 1.00 0.00 C ATOM 619 O GLY A 39 -4.095 11.727 -15.550 1.00 0.00 O ATOM 0 H GLY A 39 -2.516 11.588 -12.020 1.00 0.00 H new ATOM 0 HA2 GLY A 39 -4.005 9.887 -13.213 1.00 0.00 H new ATOM 0 HA3 GLY A 39 -5.197 11.167 -13.320 1.00 0.00 H new ATOM 623 N CYS A 40 -2.142 11.684 -14.492 1.00 0.00 N ATOM 624 CA CYS A 40 -1.384 12.195 -15.678 1.00 0.00 C ATOM 625 C CYS A 40 -0.423 11.113 -16.187 1.00 0.00 C ATOM 626 O CYS A 40 -0.071 11.094 -17.356 1.00 0.00 O ATOM 627 CB CYS A 40 -0.586 13.435 -15.269 1.00 0.00 C ATOM 628 SG CYS A 40 -1.663 14.572 -14.359 1.00 0.00 S ATOM 0 H CYS A 40 -1.569 11.502 -13.668 1.00 0.00 H new ATOM 0 HA CYS A 40 -2.085 12.453 -16.472 1.00 0.00 H new ATOM 0 HB2 CYS A 40 0.263 13.146 -14.649 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -0.182 13.929 -16.153 1.00 0.00 H new ATOM 633 N GLY A 41 0.000 10.219 -15.314 1.00 0.00 N ATOM 634 CA GLY A 41 0.941 9.128 -15.714 1.00 0.00 C ATOM 635 C GLY A 41 1.573 8.528 -14.457 1.00 0.00 C ATOM 636 O GLY A 41 2.159 9.240 -13.657 1.00 0.00 O ATOM 0 H GLY A 41 -0.274 10.204 -14.332 1.00 0.00 H new ATOM 0 HA2 GLY A 41 0.409 8.358 -16.272 1.00 0.00 H new ATOM 0 HA3 GLY A 41 1.715 9.521 -16.373 1.00 0.00 H new ATOM 640 N GLY A 42 1.449 7.229 -14.281 1.00 0.00 N ATOM 641 CA GLY A 42 2.029 6.558 -13.074 1.00 0.00 C ATOM 642 C GLY A 42 2.623 5.204 -13.465 1.00 0.00 C ATOM 643 O GLY A 42 2.879 4.946 -14.630 1.00 0.00 O ATOM 0 H GLY A 42 0.967 6.604 -14.927 1.00 0.00 H new ATOM 0 HA2 GLY A 42 2.800 7.189 -12.632 1.00 0.00 H new ATOM 0 HA3 GLY A 42 1.257 6.421 -12.317 1.00 0.00 H new ATOM 647 N ASN A 43 2.843 4.346 -12.490 1.00 0.00 N ATOM 648 CA ASN A 43 3.426 2.994 -12.764 1.00 0.00 C ATOM 649 C ASN A 43 2.419 1.908 -12.365 1.00 0.00 C ATOM 650 O ASN A 43 1.284 2.203 -12.026 1.00 0.00 O ATOM 651 CB ASN A 43 4.711 2.823 -11.951 1.00 0.00 C ATOM 652 CG ASN A 43 5.825 3.663 -12.577 1.00 0.00 C ATOM 653 OD1 ASN A 43 5.686 4.860 -12.733 1.00 0.00 O ATOM 654 ND2 ASN A 43 6.934 3.083 -12.948 1.00 0.00 N ATOM 0 H ASN A 43 2.640 4.530 -11.508 1.00 0.00 H new ATOM 0 HA ASN A 43 3.651 2.903 -13.827 1.00 0.00 H new ATOM 0 HB2 ASN A 43 4.545 3.131 -10.919 1.00 0.00 H new ATOM 0 HB3 ASN A 43 5.002 1.773 -11.927 1.00 0.00 H new ATOM 0 HD21 ASN A 43 7.682 3.635 -13.368 1.00 0.00 H new ATOM 0 HD22 ASN A 43 7.052 2.078 -12.818 1.00 0.00 H new ATOM 661 N ALA A 44 2.835 0.658 -12.415 1.00 0.00 N ATOM 662 CA ALA A 44 1.926 -0.476 -12.050 1.00 0.00 C ATOM 663 C ALA A 44 1.600 -0.424 -10.555 1.00 0.00 C ATOM 664 O ALA A 44 0.542 -0.863 -10.135 1.00 0.00 O ATOM 665 CB ALA A 44 2.614 -1.803 -12.374 1.00 0.00 C ATOM 0 H ALA A 44 3.774 0.377 -12.696 1.00 0.00 H new ATOM 0 HA ALA A 44 1.001 -0.392 -12.621 1.00 0.00 H new ATOM 0 HB1 ALA A 44 1.954 -2.629 -12.109 1.00 0.00 H new ATOM 0 HB2 ALA A 44 2.839 -1.846 -13.440 1.00 0.00 H new ATOM 0 HB3 ALA A 44 3.540 -1.881 -11.804 1.00 0.00 H new ATOM 671 N ASN A 45 2.505 0.104 -9.757 1.00 0.00 N ATOM 672 CA ASN A 45 2.273 0.192 -8.279 1.00 0.00 C ATOM 673 C ASN A 45 1.310 1.353 -7.983 1.00 0.00 C ATOM 674 O ASN A 45 1.726 2.467 -7.705 1.00 0.00 O ATOM 675 CB ASN A 45 3.617 0.414 -7.563 1.00 0.00 C ATOM 676 CG ASN A 45 3.966 -0.812 -6.714 1.00 0.00 C ATOM 677 OD1 ASN A 45 4.097 -1.904 -7.228 1.00 0.00 O ATOM 678 ND2 ASN A 45 4.117 -0.673 -5.424 1.00 0.00 N ATOM 0 H ASN A 45 3.400 0.479 -10.072 1.00 0.00 H new ATOM 0 HA ASN A 45 1.830 -0.736 -7.917 1.00 0.00 H new ATOM 0 HB2 ASN A 45 4.403 0.595 -8.296 1.00 0.00 H new ATOM 0 HB3 ASN A 45 3.560 1.300 -6.931 1.00 0.00 H new ATOM 0 HD21 ASN A 45 4.345 -1.483 -4.847 1.00 0.00 H new ATOM 0 HD22 ASN A 45 4.007 0.245 -4.994 1.00 0.00 H new ATOM 685 N ASN A 46 0.021 1.083 -8.050 1.00 0.00 N ATOM 686 CA ASN A 46 -1.011 2.136 -7.784 1.00 0.00 C ATOM 687 C ASN A 46 -2.405 1.528 -7.973 1.00 0.00 C ATOM 688 O ASN A 46 -2.736 1.045 -9.044 1.00 0.00 O ATOM 689 CB ASN A 46 -0.807 3.311 -8.761 1.00 0.00 C ATOM 690 CG ASN A 46 -1.918 4.372 -8.612 1.00 0.00 C ATOM 691 OD1 ASN A 46 -2.840 4.223 -7.830 1.00 0.00 O ATOM 692 ND2 ASN A 46 -1.860 5.452 -9.342 1.00 0.00 N ATOM 0 H ASN A 46 -0.360 0.165 -8.281 1.00 0.00 H new ATOM 0 HA ASN A 46 -0.914 2.505 -6.763 1.00 0.00 H new ATOM 0 HB2 ASN A 46 0.164 3.772 -8.579 1.00 0.00 H new ATOM 0 HB3 ASN A 46 -0.796 2.936 -9.785 1.00 0.00 H new ATOM 0 HD21 ASN A 46 -2.584 6.165 -9.256 1.00 0.00 H new ATOM 0 HD22 ASN A 46 -1.091 5.583 -9.999 1.00 0.00 H new ATOM 699 N PHE A 47 -3.205 1.543 -6.929 1.00 0.00 N ATOM 700 CA PHE A 47 -4.586 0.957 -7.005 1.00 0.00 C ATOM 701 C PHE A 47 -5.609 1.978 -6.497 1.00 0.00 C ATOM 702 O PHE A 47 -5.329 3.165 -6.446 1.00 0.00 O ATOM 703 CB PHE A 47 -4.655 -0.314 -6.149 1.00 0.00 C ATOM 704 CG PHE A 47 -3.448 -1.175 -6.420 1.00 0.00 C ATOM 705 CD1 PHE A 47 -3.219 -1.677 -7.704 1.00 0.00 C ATOM 706 CD2 PHE A 47 -2.554 -1.456 -5.387 1.00 0.00 C ATOM 707 CE1 PHE A 47 -2.091 -2.464 -7.955 1.00 0.00 C ATOM 708 CE2 PHE A 47 -1.424 -2.242 -5.636 1.00 0.00 C ATOM 709 CZ PHE A 47 -1.192 -2.745 -6.921 1.00 0.00 C ATOM 0 H PHE A 47 -2.959 1.939 -6.022 1.00 0.00 H new ATOM 0 HA PHE A 47 -4.814 0.706 -8.041 1.00 0.00 H new ATOM 0 HB2 PHE A 47 -4.696 -0.050 -5.092 1.00 0.00 H new ATOM 0 HB3 PHE A 47 -5.567 -0.867 -6.375 1.00 0.00 H new ATOM 0 HD1 PHE A 47 -3.913 -1.457 -8.502 1.00 0.00 H new ATOM 0 HD2 PHE A 47 -2.734 -1.067 -4.396 1.00 0.00 H new ATOM 0 HE1 PHE A 47 -1.914 -2.855 -8.946 1.00 0.00 H new ATOM 0 HE2 PHE A 47 -0.731 -2.460 -4.837 1.00 0.00 H new ATOM 0 HZ PHE A 47 -0.319 -3.350 -7.114 1.00 0.00 H new ATOM 719 N LYS A 48 -6.794 1.522 -6.136 1.00 0.00 N ATOM 720 CA LYS A 48 -7.860 2.448 -5.642 1.00 0.00 C ATOM 721 C LYS A 48 -8.068 2.265 -4.132 1.00 0.00 C ATOM 722 O LYS A 48 -8.259 3.233 -3.414 1.00 0.00 O ATOM 723 CB LYS A 48 -9.168 2.148 -6.391 1.00 0.00 C ATOM 724 CG LYS A 48 -9.745 3.445 -6.966 1.00 0.00 C ATOM 725 CD LYS A 48 -10.458 4.219 -5.858 1.00 0.00 C ATOM 726 CE LYS A 48 -11.811 3.566 -5.573 1.00 0.00 C ATOM 727 NZ LYS A 48 -12.481 4.278 -4.449 1.00 0.00 N ATOM 0 H LYS A 48 -7.064 0.539 -6.165 1.00 0.00 H new ATOM 0 HA LYS A 48 -7.557 3.479 -5.825 1.00 0.00 H new ATOM 0 HB2 LYS A 48 -8.983 1.434 -7.194 1.00 0.00 H new ATOM 0 HB3 LYS A 48 -9.888 1.687 -5.715 1.00 0.00 H new ATOM 0 HG2 LYS A 48 -8.947 4.053 -7.394 1.00 0.00 H new ATOM 0 HG3 LYS A 48 -10.442 3.219 -7.773 1.00 0.00 H new ATOM 0 HD2 LYS A 48 -9.848 4.227 -4.955 1.00 0.00 H new ATOM 0 HD3 LYS A 48 -10.599 5.258 -6.157 1.00 0.00 H new ATOM 0 HE2 LYS A 48 -12.438 3.600 -6.464 1.00 0.00 H new ATOM 0 HE3 LYS A 48 -11.673 2.515 -5.321 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 -13.401 3.833 -4.256 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 -11.885 4.223 -3.599 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 -12.626 5.275 -4.707 1.00 0.00 H new ATOM 741 N THR A 49 -8.041 1.035 -3.654 1.00 0.00 N ATOM 742 CA THR A 49 -8.242 0.768 -2.199 1.00 0.00 C ATOM 743 C THR A 49 -7.366 -0.414 -1.770 1.00 0.00 C ATOM 744 O THR A 49 -6.531 -0.885 -2.526 1.00 0.00 O ATOM 745 CB THR A 49 -9.722 0.442 -1.941 1.00 0.00 C ATOM 746 OG1 THR A 49 -10.240 -0.332 -3.017 1.00 0.00 O ATOM 747 CG2 THR A 49 -10.514 1.745 -1.821 1.00 0.00 C ATOM 0 H THR A 49 -7.886 0.202 -4.222 1.00 0.00 H new ATOM 0 HA THR A 49 -7.961 1.649 -1.622 1.00 0.00 H new ATOM 0 HB THR A 49 -9.811 -0.127 -1.016 1.00 0.00 H new ATOM 0 HG1 THR A 49 -11.183 -0.539 -2.847 1.00 0.00 H new ATOM 0 HG21 THR A 49 -11.564 1.517 -1.638 1.00 0.00 H new ATOM 0 HG22 THR A 49 -10.121 2.335 -0.993 1.00 0.00 H new ATOM 0 HG23 THR A 49 -10.422 2.313 -2.747 1.00 0.00 H new ATOM 755 N ILE A 50 -7.556 -0.877 -0.558 1.00 0.00 N ATOM 756 CA ILE A 50 -6.753 -2.024 -0.017 1.00 0.00 C ATOM 757 C ILE A 50 -7.258 -3.349 -0.606 1.00 0.00 C ATOM 758 O ILE A 50 -6.524 -4.321 -0.655 1.00 0.00 O ATOM 759 CB ILE A 50 -6.887 -2.078 1.506 1.00 0.00 C ATOM 760 CG1 ILE A 50 -6.604 -0.692 2.114 1.00 0.00 C ATOM 761 CG2 ILE A 50 -5.885 -3.094 2.067 1.00 0.00 C ATOM 762 CD1 ILE A 50 -7.641 -0.382 3.197 1.00 0.00 C ATOM 0 H ILE A 50 -8.246 -0.502 0.093 1.00 0.00 H new ATOM 0 HA ILE A 50 -5.709 -1.877 -0.293 1.00 0.00 H new ATOM 0 HB ILE A 50 -7.903 -2.378 1.764 1.00 0.00 H new ATOM 0 HG12 ILE A 50 -5.601 -0.669 2.540 1.00 0.00 H new ATOM 0 HG13 ILE A 50 -6.637 0.071 1.336 1.00 0.00 H new ATOM 0 HG21 ILE A 50 -5.978 -3.135 3.152 1.00 0.00 H new ATOM 0 HG22 ILE A 50 -6.092 -4.079 1.648 1.00 0.00 H new ATOM 0 HG23 ILE A 50 -4.872 -2.791 1.801 1.00 0.00 H new ATOM 0 HD11 ILE A 50 -7.438 0.600 3.625 1.00 0.00 H new ATOM 0 HD12 ILE A 50 -8.639 -0.387 2.758 1.00 0.00 H new ATOM 0 HD13 ILE A 50 -7.586 -1.138 3.980 1.00 0.00 H new ATOM 774 N ASP A 51 -8.505 -3.391 -1.039 1.00 0.00 N ATOM 775 CA ASP A 51 -9.080 -4.650 -1.617 1.00 0.00 C ATOM 776 C ASP A 51 -8.290 -5.045 -2.865 1.00 0.00 C ATOM 777 O ASP A 51 -7.557 -6.021 -2.856 1.00 0.00 O ATOM 778 CB ASP A 51 -10.545 -4.415 -1.991 1.00 0.00 C ATOM 779 CG ASP A 51 -11.450 -4.895 -0.855 1.00 0.00 C ATOM 780 OD1 ASP A 51 -11.621 -4.150 0.096 1.00 0.00 O ATOM 781 OD2 ASP A 51 -11.959 -6.000 -0.956 1.00 0.00 O ATOM 0 H ASP A 51 -9.149 -2.600 -1.015 1.00 0.00 H new ATOM 0 HA ASP A 51 -9.017 -5.451 -0.881 1.00 0.00 H new ATOM 0 HB2 ASP A 51 -10.716 -3.356 -2.182 1.00 0.00 H new ATOM 0 HB3 ASP A 51 -10.786 -4.948 -2.911 1.00 0.00 H new ATOM 786 N GLU A 52 -8.437 -4.287 -3.934 1.00 0.00 N ATOM 787 CA GLU A 52 -7.700 -4.591 -5.204 1.00 0.00 C ATOM 788 C GLU A 52 -6.195 -4.582 -4.923 1.00 0.00 C ATOM 789 O GLU A 52 -5.442 -5.339 -5.511 1.00 0.00 O ATOM 790 CB GLU A 52 -8.033 -3.532 -6.258 1.00 0.00 C ATOM 791 CG GLU A 52 -9.506 -3.655 -6.658 1.00 0.00 C ATOM 792 CD GLU A 52 -9.710 -4.939 -7.464 1.00 0.00 C ATOM 793 OE1 GLU A 52 -9.810 -5.989 -6.850 1.00 0.00 O ATOM 794 OE2 GLU A 52 -9.766 -4.851 -8.679 1.00 0.00 O ATOM 0 H GLU A 52 -9.041 -3.466 -3.977 1.00 0.00 H new ATOM 0 HA GLU A 52 -7.998 -5.571 -5.576 1.00 0.00 H new ATOM 0 HB2 GLU A 52 -7.834 -2.536 -5.863 1.00 0.00 H new ATOM 0 HB3 GLU A 52 -7.396 -3.661 -7.133 1.00 0.00 H new ATOM 0 HG2 GLU A 52 -10.136 -3.668 -5.768 1.00 0.00 H new ATOM 0 HG3 GLU A 52 -9.807 -2.790 -7.249 1.00 0.00 H new ATOM 801 N CYS A 53 -5.775 -3.732 -4.013 1.00 0.00 N ATOM 802 CA CYS A 53 -4.331 -3.636 -3.634 1.00 0.00 C ATOM 803 C CYS A 53 -3.914 -4.943 -2.950 1.00 0.00 C ATOM 804 O CYS A 53 -2.804 -5.417 -3.128 1.00 0.00 O ATOM 805 CB CYS A 53 -4.169 -2.445 -2.678 1.00 0.00 C ATOM 806 SG CYS A 53 -2.555 -2.476 -1.854 1.00 0.00 S ATOM 0 H CYS A 53 -6.386 -3.090 -3.509 1.00 0.00 H new ATOM 0 HA CYS A 53 -3.700 -3.484 -4.510 1.00 0.00 H new ATOM 0 HB2 CYS A 53 -4.278 -1.513 -3.233 1.00 0.00 H new ATOM 0 HB3 CYS A 53 -4.962 -2.466 -1.930 1.00 0.00 H new ATOM 811 N GLN A 54 -4.806 -5.515 -2.171 1.00 0.00 N ATOM 812 CA GLN A 54 -4.501 -6.797 -1.462 1.00 0.00 C ATOM 813 C GLN A 54 -4.331 -7.921 -2.484 1.00 0.00 C ATOM 814 O GLN A 54 -3.367 -8.657 -2.436 1.00 0.00 O ATOM 815 CB GLN A 54 -5.657 -7.133 -0.513 1.00 0.00 C ATOM 816 CG GLN A 54 -5.338 -8.405 0.277 1.00 0.00 C ATOM 817 CD GLN A 54 -6.640 -9.012 0.805 1.00 0.00 C ATOM 818 OE1 GLN A 54 -6.806 -9.178 1.998 1.00 0.00 O ATOM 819 NE2 GLN A 54 -7.577 -9.349 -0.038 1.00 0.00 N ATOM 0 H GLN A 54 -5.740 -5.143 -1.997 1.00 0.00 H new ATOM 0 HA GLN A 54 -3.578 -6.690 -0.892 1.00 0.00 H new ATOM 0 HB2 GLN A 54 -5.827 -6.303 0.173 1.00 0.00 H new ATOM 0 HB3 GLN A 54 -6.576 -7.270 -1.082 1.00 0.00 H new ATOM 0 HG2 GLN A 54 -4.821 -9.122 -0.360 1.00 0.00 H new ATOM 0 HG3 GLN A 54 -4.669 -8.174 1.106 1.00 0.00 H new ATOM 0 HE21 GLN A 54 -7.437 -9.209 -1.039 1.00 0.00 H new ATOM 0 HE22 GLN A 54 -8.450 -9.752 0.304 1.00 0.00 H new ATOM 828 N ARG A 55 -5.271 -8.060 -3.392 1.00 0.00 N ATOM 829 CA ARG A 55 -5.204 -9.147 -4.423 1.00 0.00 C ATOM 830 C ARG A 55 -3.967 -8.978 -5.313 1.00 0.00 C ATOM 831 O ARG A 55 -3.190 -9.903 -5.481 1.00 0.00 O ATOM 832 CB ARG A 55 -6.465 -9.089 -5.292 1.00 0.00 C ATOM 833 CG ARG A 55 -6.936 -10.508 -5.619 1.00 0.00 C ATOM 834 CD ARG A 55 -7.726 -11.070 -4.435 1.00 0.00 C ATOM 835 NE ARG A 55 -8.021 -12.512 -4.676 1.00 0.00 N ATOM 836 CZ ARG A 55 -9.233 -12.968 -4.507 1.00 0.00 C ATOM 837 NH1 ARG A 55 -9.694 -13.164 -3.302 1.00 0.00 N ATOM 838 NH2 ARG A 55 -9.982 -13.233 -5.542 1.00 0.00 N ATOM 0 H ARG A 55 -6.092 -7.458 -3.463 1.00 0.00 H new ATOM 0 HA ARG A 55 -5.137 -10.109 -3.916 1.00 0.00 H new ATOM 0 HB2 ARG A 55 -7.253 -8.546 -4.770 1.00 0.00 H new ATOM 0 HB3 ARG A 55 -6.258 -8.544 -6.213 1.00 0.00 H new ATOM 0 HG2 ARG A 55 -7.559 -10.499 -6.514 1.00 0.00 H new ATOM 0 HG3 ARG A 55 -6.079 -11.146 -5.834 1.00 0.00 H new ATOM 0 HD2 ARG A 55 -7.155 -10.953 -3.514 1.00 0.00 H new ATOM 0 HD3 ARG A 55 -8.655 -10.514 -4.306 1.00 0.00 H new ATOM 0 HE ARG A 55 -7.276 -13.142 -4.973 1.00 0.00 H new ATOM 0 HH11 ARG A 55 -9.108 -12.961 -2.492 1.00 0.00 H new ATOM 0 HH12 ARG A 55 -10.641 -13.520 -3.170 1.00 0.00 H new ATOM 0 HH21 ARG A 55 -9.621 -13.084 -6.484 1.00 0.00 H new ATOM 0 HH22 ARG A 55 -10.928 -13.589 -5.409 1.00 0.00 H new ATOM 852 N THR A 56 -3.808 -7.814 -5.905 1.00 0.00 N ATOM 853 CA THR A 56 -2.650 -7.561 -6.827 1.00 0.00 C ATOM 854 C THR A 56 -1.303 -7.871 -6.145 1.00 0.00 C ATOM 855 O THR A 56 -0.513 -8.631 -6.682 1.00 0.00 O ATOM 856 CB THR A 56 -2.687 -6.100 -7.305 1.00 0.00 C ATOM 857 OG1 THR A 56 -1.528 -5.823 -8.081 1.00 0.00 O ATOM 858 CG2 THR A 56 -2.737 -5.154 -6.106 1.00 0.00 C ATOM 0 H THR A 56 -4.438 -7.021 -5.787 1.00 0.00 H new ATOM 0 HA THR A 56 -2.741 -8.228 -7.684 1.00 0.00 H new ATOM 0 HB THR A 56 -3.579 -5.949 -7.913 1.00 0.00 H new ATOM 0 HG1 THR A 56 -1.269 -4.886 -7.960 1.00 0.00 H new ATOM 0 HG21 THR A 56 -2.763 -4.122 -6.457 1.00 0.00 H new ATOM 0 HG22 THR A 56 -3.631 -5.359 -5.517 1.00 0.00 H new ATOM 0 HG23 THR A 56 -1.853 -5.304 -5.487 1.00 0.00 H new ATOM 866 N CYS A 57 -1.028 -7.293 -4.985 1.00 0.00 N ATOM 867 CA CYS A 57 0.276 -7.556 -4.286 1.00 0.00 C ATOM 868 C CYS A 57 0.090 -8.682 -3.268 1.00 0.00 C ATOM 869 O CYS A 57 0.649 -9.757 -3.417 1.00 0.00 O ATOM 870 CB CYS A 57 0.749 -6.291 -3.557 1.00 0.00 C ATOM 871 SG CYS A 57 1.904 -5.355 -4.603 1.00 0.00 S ATOM 0 H CYS A 57 -1.654 -6.652 -4.498 1.00 0.00 H new ATOM 0 HA CYS A 57 1.022 -7.844 -5.026 1.00 0.00 H new ATOM 0 HB2 CYS A 57 -0.108 -5.668 -3.302 1.00 0.00 H new ATOM 0 HB3 CYS A 57 1.235 -6.563 -2.620 1.00 0.00 H new ATOM 876 N ALA A 58 -0.692 -8.433 -2.235 1.00 0.00 N ATOM 877 CA ALA A 58 -0.934 -9.470 -1.178 1.00 0.00 C ATOM 878 C ALA A 58 0.413 -9.924 -0.585 1.00 0.00 C ATOM 879 O ALA A 58 1.385 -9.190 -0.627 1.00 0.00 O ATOM 880 CB ALA A 58 -1.668 -10.663 -1.804 1.00 0.00 C ATOM 0 H ALA A 58 -1.175 -7.548 -2.081 1.00 0.00 H new ATOM 0 HA ALA A 58 -1.546 -9.051 -0.379 1.00 0.00 H new ATOM 0 HB1 ALA A 58 -1.847 -11.421 -1.041 1.00 0.00 H new ATOM 0 HB2 ALA A 58 -2.621 -10.329 -2.215 1.00 0.00 H new ATOM 0 HB3 ALA A 58 -1.058 -11.088 -2.601 1.00 0.00 H new