USER MOD reduce.3.24.130724 H: found=0, std=0, add=228, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 230 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 26 ASN : amide:sc= -0.595 K(o=-1.5,f=-3.9) USER MOD Set 1.2: A 46 TYR OH : rot -113:sc= -0.915 USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 HIS :FLIP no HD1:sc= -0.824 F(o=-2.7,f=-0.82) USER MOD Single : A 39 GLN : amide:sc= -0.348 K(o=-0.35,f=-4.3!) USER MOD Single : A 42 TYR OH : rot 74:sc= 1.37 USER MOD ----------------------------------------------------------------- ATOM 37 N PRO A 18 -2.831 5.838 3.435 1.00 0.00 N ATOM 38 CA PRO A 18 -3.325 6.055 2.067 1.00 0.00 C ATOM 39 C PRO A 18 -2.753 7.319 1.426 1.00 0.00 C ATOM 40 O PRO A 18 -3.260 8.423 1.639 1.00 0.00 O ATOM 41 CB PRO A 18 -4.843 6.178 2.246 1.00 0.00 C ATOM 42 CG PRO A 18 -5.134 5.478 3.528 1.00 0.00 C ATOM 43 CD PRO A 18 -3.936 5.708 4.402 1.00 0.00 C ATOM 0 HA PRO A 18 -3.027 5.247 1.399 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -5.153 7.222 2.286 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -5.378 5.719 1.415 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -6.038 5.872 3.992 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -5.299 4.413 3.363 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -4.047 6.607 5.009 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -3.774 4.877 5.089 1.00 0.00 H new ATOM 51 N LYS A 19 -1.689 7.146 0.642 1.00 0.00 N ATOM 52 CA LYS A 19 -1.037 8.262 -0.035 1.00 0.00 C ATOM 53 C LYS A 19 -1.243 8.178 -1.550 1.00 0.00 C ATOM 54 O LYS A 19 -0.299 7.939 -2.308 1.00 0.00 O ATOM 55 CB LYS A 19 0.459 8.280 0.302 1.00 0.00 C ATOM 56 CG LYS A 19 1.199 9.490 -0.250 1.00 0.00 C ATOM 57 CD LYS A 19 2.687 9.430 0.063 1.00 0.00 C ATOM 58 CE LYS A 19 2.949 9.454 1.562 1.00 0.00 C ATOM 59 NZ LYS A 19 4.404 9.399 1.874 1.00 0.00 N ATOM 0 H LYS A 19 -1.260 6.238 0.461 1.00 0.00 H new ATOM 0 HA LYS A 19 -1.489 9.190 0.316 1.00 0.00 H new ATOM 0 HB2 LYS A 19 0.578 8.256 1.385 1.00 0.00 H new ATOM 0 HB3 LYS A 19 0.921 7.374 -0.090 1.00 0.00 H new ATOM 0 HG2 LYS A 19 1.056 9.543 -1.329 1.00 0.00 H new ATOM 0 HG3 LYS A 19 0.774 10.400 0.173 1.00 0.00 H new ATOM 0 HD2 LYS A 19 3.113 8.523 -0.366 1.00 0.00 H new ATOM 0 HD3 LYS A 19 3.192 10.273 -0.408 1.00 0.00 H new ATOM 0 HE2 LYS A 19 2.520 10.360 1.991 1.00 0.00 H new ATOM 0 HE3 LYS A 19 2.445 8.609 2.032 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 4.539 9.417 2.905 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 4.809 8.523 1.487 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 4.882 10.219 1.448 1.00 0.00 H new ATOM 73 N ARG A 20 -2.487 8.385 -1.987 1.00 0.00 N ATOM 74 CA ARG A 20 -2.821 8.344 -3.412 1.00 0.00 C ATOM 75 C ARG A 20 -2.680 9.723 -4.068 1.00 0.00 C ATOM 76 O ARG A 20 -3.187 9.942 -5.170 1.00 0.00 O ATOM 77 CB ARG A 20 -4.246 7.815 -3.616 1.00 0.00 C ATOM 78 CG ARG A 20 -4.344 6.301 -3.780 1.00 0.00 C ATOM 79 CD ARG A 20 -3.918 5.544 -2.529 1.00 0.00 C ATOM 80 NE ARG A 20 -2.464 5.453 -2.394 1.00 0.00 N ATOM 81 CZ ARG A 20 -1.847 4.763 -1.433 1.00 0.00 C ATOM 82 NH1 ARG A 20 -2.549 4.093 -0.524 1.00 0.00 N ATOM 83 NH2 ARG A 20 -0.520 4.745 -1.379 1.00 0.00 N ATOM 0 H ARG A 20 -3.279 8.582 -1.375 1.00 0.00 H new ATOM 0 HA ARG A 20 -2.113 7.667 -3.891 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -4.856 8.115 -2.764 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -4.674 8.291 -4.498 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -5.371 6.033 -4.030 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -3.720 5.990 -4.618 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -4.330 6.040 -1.650 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -4.340 4.539 -2.555 1.00 0.00 H new ATOM 0 HE ARG A 20 -1.887 5.947 -3.075 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -3.568 4.104 -0.557 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -2.068 3.568 0.207 1.00 0.00 H new ATOM 0 HH21 ARG A 20 0.026 5.258 -2.071 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -0.047 4.218 -0.645 1.00 0.00 H new ATOM 114 N VAL A 22 -0.042 11.061 -5.356 1.00 0.00 N ATOM 115 CA VAL A 22 0.738 10.903 -6.581 1.00 0.00 C ATOM 116 C VAL A 22 -0.002 10.017 -7.581 1.00 0.00 C ATOM 117 O VAL A 22 -0.077 10.339 -8.767 1.00 0.00 O ATOM 118 CB VAL A 22 2.127 10.288 -6.298 1.00 0.00 C ATOM 119 CG1 VAL A 22 2.987 10.302 -7.554 1.00 0.00 C ATOM 120 CG2 VAL A 22 2.821 11.023 -5.160 1.00 0.00 C ATOM 0 HA VAL A 22 0.875 11.899 -7.001 1.00 0.00 H new ATOM 0 HB VAL A 22 1.985 9.251 -5.994 1.00 0.00 H new ATOM 0 HG11 VAL A 22 3.961 9.865 -7.333 1.00 0.00 H new ATOM 0 HG12 VAL A 22 2.498 9.722 -8.336 1.00 0.00 H new ATOM 0 HG13 VAL A 22 3.119 11.329 -7.893 1.00 0.00 H new ATOM 0 HG21 VAL A 22 3.797 10.573 -4.978 1.00 0.00 H new ATOM 0 HG22 VAL A 22 2.949 12.072 -5.429 1.00 0.00 H new ATOM 0 HG23 VAL A 22 2.214 10.951 -4.257 1.00 0.00 H new ATOM 130 N CYS A 23 -0.551 8.901 -7.088 1.00 0.00 N ATOM 131 CA CYS A 23 -1.292 7.961 -7.931 1.00 0.00 C ATOM 132 C CYS A 23 -2.454 8.650 -8.655 1.00 0.00 C ATOM 133 O CYS A 23 -2.840 8.235 -9.747 1.00 0.00 O ATOM 134 CB CYS A 23 -1.818 6.794 -7.091 1.00 0.00 C ATOM 135 SG CYS A 23 -2.691 5.519 -8.055 1.00 0.00 S ATOM 0 H CYS A 23 -0.495 8.628 -6.107 1.00 0.00 H new ATOM 0 HA CYS A 23 -0.603 7.580 -8.685 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -0.981 6.330 -6.569 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -2.493 7.184 -6.329 1.00 0.00 H new ATOM 157 N LEU A 25 -2.480 11.404 -10.185 1.00 0.00 N ATOM 158 CA LEU A 25 -1.989 11.914 -11.466 1.00 0.00 C ATOM 159 C LEU A 25 -1.855 10.782 -12.485 1.00 0.00 C ATOM 160 O LEU A 25 -2.130 10.971 -13.671 1.00 0.00 O ATOM 161 CB LEU A 25 -0.640 12.624 -11.291 1.00 0.00 C ATOM 162 CG LEU A 25 -0.684 13.958 -10.534 1.00 0.00 C ATOM 163 CD1 LEU A 25 -1.635 14.931 -11.216 1.00 0.00 C ATOM 164 CD2 LEU A 25 -1.085 13.745 -9.081 1.00 0.00 C ATOM 0 HA LEU A 25 -2.716 12.635 -11.838 1.00 0.00 H new ATOM 0 HB2 LEU A 25 0.038 11.951 -10.766 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -0.213 12.801 -12.278 1.00 0.00 H new ATOM 0 HG LEU A 25 0.317 14.389 -10.549 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -1.652 15.871 -10.664 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -1.297 15.115 -12.236 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -2.638 14.505 -11.238 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -1.109 14.705 -8.566 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -2.073 13.286 -9.040 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -0.361 13.091 -8.596 1.00 0.00 H new ATOM 176 N ASN A 26 -1.441 9.603 -12.010 1.00 0.00 N ATOM 177 CA ASN A 26 -1.283 8.432 -12.870 1.00 0.00 C ATOM 178 C ASN A 26 -2.260 7.328 -12.450 1.00 0.00 C ATOM 179 O ASN A 26 -1.905 6.423 -11.693 1.00 0.00 O ATOM 180 CB ASN A 26 0.166 7.922 -12.831 1.00 0.00 C ATOM 181 CG ASN A 26 0.670 7.659 -11.421 1.00 0.00 C ATOM 182 OD1 ASN A 26 0.768 8.574 -10.604 1.00 0.00 O ATOM 183 ND2 ASN A 26 0.994 6.405 -11.127 1.00 0.00 N ATOM 0 H ASN A 26 -1.209 9.437 -11.031 1.00 0.00 H new ATOM 0 HA ASN A 26 -1.511 8.722 -13.896 1.00 0.00 H new ATOM 0 HB2 ASN A 26 0.237 7.003 -13.413 1.00 0.00 H new ATOM 0 HB3 ASN A 26 0.815 8.654 -13.311 1.00 0.00 H new ATOM 0 HD21 ASN A 26 1.338 6.172 -10.196 1.00 0.00 H new ATOM 0 HD22 ASN A 26 0.898 5.675 -11.833 1.00 0.00 H new ATOM 190 N PRO A 27 -3.520 7.408 -12.929 1.00 0.00 N ATOM 191 CA PRO A 27 -4.570 6.431 -12.598 1.00 0.00 C ATOM 192 C PRO A 27 -4.141 4.983 -12.836 1.00 0.00 C ATOM 193 O PRO A 27 -4.096 4.513 -13.975 1.00 0.00 O ATOM 194 CB PRO A 27 -5.719 6.815 -13.534 1.00 0.00 C ATOM 195 CG PRO A 27 -5.514 8.264 -13.802 1.00 0.00 C ATOM 196 CD PRO A 27 -4.026 8.472 -13.818 1.00 0.00 C ATOM 0 HA PRO A 27 -4.830 6.466 -11.540 1.00 0.00 H new ATOM 0 HB2 PRO A 27 -5.691 6.233 -14.455 1.00 0.00 H new ATOM 0 HB3 PRO A 27 -6.688 6.631 -13.070 1.00 0.00 H new ATOM 0 HG2 PRO A 27 -5.959 8.552 -14.754 1.00 0.00 H new ATOM 0 HG3 PRO A 27 -5.986 8.874 -13.032 1.00 0.00 H new ATOM 0 HD2 PRO A 27 -3.619 8.381 -14.825 1.00 0.00 H new ATOM 0 HD3 PRO A 27 -3.755 9.463 -13.453 1.00 0.00 H new ATOM 204 N ASP A 28 -3.834 4.285 -11.743 1.00 0.00 N ATOM 205 CA ASP A 28 -3.413 2.885 -11.798 1.00 0.00 C ATOM 206 C ASP A 28 -3.906 2.134 -10.561 1.00 0.00 C ATOM 207 O ASP A 28 -4.569 1.101 -10.674 1.00 0.00 O ATOM 208 CB ASP A 28 -1.887 2.782 -11.898 1.00 0.00 C ATOM 209 CG ASP A 28 -1.337 3.366 -13.187 1.00 0.00 C ATOM 210 OD1 ASP A 28 -1.692 2.856 -14.271 1.00 0.00 O ATOM 211 OD2 ASP A 28 -0.550 4.332 -13.112 1.00 0.00 O ATOM 0 H ASP A 28 -3.870 4.671 -10.800 1.00 0.00 H new ATOM 0 HA ASP A 28 -3.851 2.432 -12.687 1.00 0.00 H new ATOM 0 HB2 ASP A 28 -1.437 3.299 -11.050 1.00 0.00 H new ATOM 0 HB3 ASP A 28 -1.593 1.735 -11.825 1.00 0.00 H new ATOM 216 N CYS A 29 -3.584 2.672 -9.382 1.00 0.00 N ATOM 217 CA CYS A 29 -3.996 2.072 -8.114 1.00 0.00 C ATOM 218 C CYS A 29 -5.512 2.177 -7.927 1.00 0.00 C ATOM 219 O CYS A 29 -6.133 1.292 -7.338 1.00 0.00 O ATOM 220 CB CYS A 29 -3.278 2.748 -6.938 1.00 0.00 C ATOM 221 SG CYS A 29 -3.750 4.489 -6.663 1.00 0.00 S ATOM 0 H CYS A 29 -3.036 3.527 -9.281 1.00 0.00 H new ATOM 0 HA CYS A 29 -3.720 1.018 -8.138 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -3.483 2.181 -6.030 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -2.203 2.699 -7.109 1.00 0.00 H new ATOM 226 N ASP A 30 -6.099 3.266 -8.439 1.00 0.00 N ATOM 227 CA ASP A 30 -7.542 3.490 -8.338 1.00 0.00 C ATOM 228 C ASP A 30 -8.324 2.372 -9.031 1.00 0.00 C ATOM 229 O ASP A 30 -9.403 1.988 -8.576 1.00 0.00 O ATOM 230 CB ASP A 30 -7.912 4.845 -8.953 1.00 0.00 C ATOM 231 CG ASP A 30 -9.396 5.150 -8.850 1.00 0.00 C ATOM 232 OD1 ASP A 30 -9.909 5.240 -7.714 1.00 0.00 O ATOM 233 OD2 ASP A 30 -10.046 5.296 -9.907 1.00 0.00 O ATOM 0 H ASP A 30 -5.594 4.005 -8.928 1.00 0.00 H new ATOM 0 HA ASP A 30 -7.809 3.490 -7.281 1.00 0.00 H new ATOM 0 HB2 ASP A 30 -7.348 5.632 -8.453 1.00 0.00 H new ATOM 0 HB3 ASP A 30 -7.615 4.857 -10.002 1.00 0.00 H new ATOM 238 N GLU A 31 -7.769 1.852 -10.130 1.00 0.00 N ATOM 239 CA GLU A 31 -8.407 0.774 -10.886 1.00 0.00 C ATOM 240 C GLU A 31 -8.622 -0.468 -10.015 1.00 0.00 C ATOM 241 O GLU A 31 -9.549 -1.243 -10.254 1.00 0.00 O ATOM 242 CB GLU A 31 -7.561 0.417 -12.114 1.00 0.00 C ATOM 243 CG GLU A 31 -8.149 -0.691 -12.981 1.00 0.00 C ATOM 244 CD GLU A 31 -9.479 -0.315 -13.616 1.00 0.00 C ATOM 245 OE1 GLU A 31 -10.466 -0.125 -12.873 1.00 0.00 O ATOM 246 OE2 GLU A 31 -9.533 -0.212 -14.859 1.00 0.00 O ATOM 0 H GLU A 31 -6.877 2.162 -10.515 1.00 0.00 H new ATOM 0 HA GLU A 31 -9.384 1.128 -11.214 1.00 0.00 H new ATOM 0 HB2 GLU A 31 -7.433 1.311 -12.725 1.00 0.00 H new ATOM 0 HB3 GLU A 31 -6.568 0.114 -11.781 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -7.438 -0.944 -13.767 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -8.284 -1.586 -12.373 1.00 0.00 H new ATOM 253 N LEU A 32 -7.765 -0.651 -9.005 1.00 0.00 N ATOM 254 CA LEU A 32 -7.871 -1.798 -8.102 1.00 0.00 C ATOM 255 C LEU A 32 -9.227 -1.814 -7.389 1.00 0.00 C ATOM 256 O LEU A 32 -9.799 -2.880 -7.161 1.00 0.00 O ATOM 257 CB LEU A 32 -6.743 -1.770 -7.066 1.00 0.00 C ATOM 258 CG LEU A 32 -6.618 -3.034 -6.214 1.00 0.00 C ATOM 259 CD1 LEU A 32 -6.178 -4.212 -7.072 1.00 0.00 C ATOM 260 CD2 LEU A 32 -5.645 -2.812 -5.068 1.00 0.00 C ATOM 0 H LEU A 32 -6.992 -0.020 -8.794 1.00 0.00 H new ATOM 0 HA LEU A 32 -7.784 -2.704 -8.702 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -5.798 -1.604 -7.584 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -6.898 -0.918 -6.405 1.00 0.00 H new ATOM 0 HG LEU A 32 -7.596 -3.263 -5.791 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -6.094 -5.103 -6.450 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -6.914 -4.385 -7.857 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -5.211 -3.992 -7.524 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -5.570 -3.722 -4.473 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -4.664 -2.558 -5.468 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -6.003 -1.997 -4.439 1.00 0.00 H new ATOM 272 N ALA A 33 -9.735 -0.625 -7.048 1.00 0.00 N ATOM 273 CA ALA A 33 -11.028 -0.497 -6.367 1.00 0.00 C ATOM 274 C ALA A 33 -12.174 -1.091 -7.191 1.00 0.00 C ATOM 275 O ALA A 33 -13.241 -1.388 -6.651 1.00 0.00 O ATOM 276 CB ALA A 33 -11.312 0.965 -6.050 1.00 0.00 C ATOM 0 H ALA A 33 -9.270 0.264 -7.233 1.00 0.00 H new ATOM 0 HA ALA A 33 -10.965 -1.064 -5.438 1.00 0.00 H new ATOM 0 HB1 ALA A 33 -12.274 1.047 -5.545 1.00 0.00 H new ATOM 0 HB2 ALA A 33 -10.527 1.356 -5.402 1.00 0.00 H new ATOM 0 HB3 ALA A 33 -11.338 1.540 -6.976 1.00 0.00 H new ATOM 282 N ASP A 34 -11.947 -1.257 -8.497 1.00 0.00 N ATOM 283 CA ASP A 34 -12.953 -1.809 -9.401 1.00 0.00 C ATOM 284 C ASP A 34 -13.497 -3.152 -8.897 1.00 0.00 C ATOM 285 O ASP A 34 -14.703 -3.396 -8.969 1.00 0.00 O ATOM 286 CB ASP A 34 -12.349 -1.981 -10.804 1.00 0.00 C ATOM 287 CG ASP A 34 -13.375 -2.309 -11.882 1.00 0.00 C ATOM 288 OD1 ASP A 34 -14.590 -2.322 -11.583 1.00 0.00 O ATOM 289 OD2 ASP A 34 -12.957 -2.542 -13.035 1.00 0.00 O ATOM 0 H ASP A 34 -11.067 -1.014 -8.952 1.00 0.00 H new ATOM 0 HA ASP A 34 -13.788 -1.109 -9.441 1.00 0.00 H new ATOM 0 HB2 ASP A 34 -11.828 -1.064 -11.079 1.00 0.00 H new ATOM 0 HB3 ASP A 34 -11.603 -2.775 -10.773 1.00 0.00 H new ATOM 294 N HIS A 35 -12.612 -4.026 -8.401 1.00 0.00 N ATOM 295 CA HIS A 35 -13.044 -5.341 -7.916 1.00 0.00 C ATOM 296 C HIS A 35 -12.651 -5.628 -6.456 1.00 0.00 C ATOM 297 O HIS A 35 -13.202 -6.549 -5.852 1.00 0.00 O ATOM 298 CB HIS A 35 -12.518 -6.456 -8.834 1.00 0.00 C ATOM 299 CG HIS A 35 -11.021 -6.553 -8.928 1.00 0.00 C ATOM 300 ND1 HIS A 35 -10.036 -5.812 -8.365 1.00 0.00 N flip ATOM 301 CD2 HIS A 35 -10.383 -7.515 -9.683 1.00 0.00 C flip ATOM 302 CE1 HIS A 35 -8.839 -6.335 -8.787 1.00 0.00 C flip ATOM 303 NE2 HIS A 35 -9.076 -7.361 -9.580 1.00 0.00 N flip ATOM 0 H HIS A 35 -11.610 -3.851 -8.326 1.00 0.00 H new ATOM 0 HA HIS A 35 -14.134 -5.322 -7.941 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -12.907 -7.411 -8.479 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -12.920 -6.300 -9.835 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -10.877 -8.277 -10.268 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -7.862 -5.966 -8.514 1.00 0.00 H new ATOM 0 HE2 HIS A 35 -8.369 -7.938 -10.036 1.00 0.00 H new ATOM 312 N ILE A 36 -11.714 -4.861 -5.882 1.00 0.00 N ATOM 313 CA ILE A 36 -11.305 -5.098 -4.492 1.00 0.00 C ATOM 314 C ILE A 36 -11.083 -3.795 -3.713 1.00 0.00 C ATOM 315 O ILE A 36 -11.691 -3.594 -2.660 1.00 0.00 O ATOM 316 CB ILE A 36 -10.044 -5.998 -4.400 1.00 0.00 C ATOM 317 CG1 ILE A 36 -8.844 -5.365 -5.115 1.00 0.00 C ATOM 318 CG2 ILE A 36 -10.338 -7.378 -4.973 1.00 0.00 C ATOM 319 CD1 ILE A 36 -7.604 -6.235 -5.109 1.00 0.00 C ATOM 0 H ILE A 36 -11.235 -4.089 -6.346 1.00 0.00 H new ATOM 0 HA ILE A 36 -12.137 -5.626 -4.026 1.00 0.00 H new ATOM 0 HB ILE A 36 -9.783 -6.099 -3.346 1.00 0.00 H new ATOM 0 HG12 ILE A 36 -9.120 -5.148 -6.147 1.00 0.00 H new ATOM 0 HG13 ILE A 36 -8.611 -4.412 -4.640 1.00 0.00 H new ATOM 0 HG21 ILE A 36 -9.445 -7.999 -4.902 1.00 0.00 H new ATOM 0 HG22 ILE A 36 -11.148 -7.841 -4.409 1.00 0.00 H new ATOM 0 HG23 ILE A 36 -10.632 -7.283 -6.018 1.00 0.00 H new ATOM 0 HD11 ILE A 36 -6.797 -5.722 -5.632 1.00 0.00 H new ATOM 0 HD12 ILE A 36 -7.302 -6.431 -4.080 1.00 0.00 H new ATOM 0 HD13 ILE A 36 -7.819 -7.179 -5.610 1.00 0.00 H new ATOM 331 N GLY A 37 -10.223 -2.914 -4.229 1.00 0.00 N ATOM 332 CA GLY A 37 -9.955 -1.648 -3.561 1.00 0.00 C ATOM 333 C GLY A 37 -9.262 -1.805 -2.217 1.00 0.00 C ATOM 334 O GLY A 37 -9.867 -1.561 -1.172 1.00 0.00 O ATOM 0 H GLY A 37 -9.708 -3.055 -5.098 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -9.336 -1.028 -4.210 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -10.896 -1.117 -3.416 1.00 0.00 H new ATOM 338 N PHE A 38 -7.988 -2.200 -2.246 1.00 0.00 N ATOM 339 CA PHE A 38 -7.202 -2.375 -1.022 1.00 0.00 C ATOM 340 C PHE A 38 -5.941 -1.501 -1.035 1.00 0.00 C ATOM 341 O PHE A 38 -5.012 -1.739 -0.260 1.00 0.00 O ATOM 342 CB PHE A 38 -6.807 -3.846 -0.840 1.00 0.00 C ATOM 343 CG PHE A 38 -7.953 -4.747 -0.471 1.00 0.00 C ATOM 344 CD1 PHE A 38 -9.029 -4.913 -1.326 1.00 0.00 C ATOM 345 CD2 PHE A 38 -7.950 -5.427 0.735 1.00 0.00 C ATOM 346 CE1 PHE A 38 -10.082 -5.740 -0.985 1.00 0.00 C ATOM 347 CE2 PHE A 38 -9.000 -6.256 1.082 1.00 0.00 C ATOM 348 CZ PHE A 38 -10.067 -6.413 0.220 1.00 0.00 C ATOM 0 H PHE A 38 -7.477 -2.405 -3.105 1.00 0.00 H new ATOM 0 HA PHE A 38 -7.828 -2.064 -0.186 1.00 0.00 H new ATOM 0 HB2 PHE A 38 -6.357 -4.208 -1.765 1.00 0.00 H new ATOM 0 HB3 PHE A 38 -6.042 -3.913 -0.066 1.00 0.00 H new ATOM 0 HD1 PHE A 38 -9.046 -4.390 -2.271 1.00 0.00 H new ATOM 0 HD2 PHE A 38 -7.117 -5.308 1.413 1.00 0.00 H new ATOM 0 HE1 PHE A 38 -10.916 -5.860 -1.661 1.00 0.00 H new ATOM 0 HE2 PHE A 38 -8.986 -6.780 2.026 1.00 0.00 H new ATOM 0 HZ PHE A 38 -10.888 -7.061 0.488 1.00 0.00 H new ATOM 358 N GLN A 39 -5.916 -0.494 -1.925 1.00 0.00 N ATOM 359 CA GLN A 39 -4.774 0.420 -2.062 1.00 0.00 C ATOM 360 C GLN A 39 -3.434 -0.328 -2.004 1.00 0.00 C ATOM 361 O GLN A 39 -2.439 0.193 -1.493 1.00 0.00 O ATOM 362 CB GLN A 39 -4.825 1.525 -0.998 1.00 0.00 C ATOM 363 CG GLN A 39 -4.726 1.025 0.435 1.00 0.00 C ATOM 364 CD GLN A 39 -4.705 2.157 1.444 1.00 0.00 C ATOM 365 OE1 GLN A 39 -5.666 2.917 1.560 1.00 0.00 O ATOM 366 NE2 GLN A 39 -3.603 2.281 2.176 1.00 0.00 N ATOM 0 H GLN A 39 -6.684 -0.293 -2.566 1.00 0.00 H new ATOM 0 HA GLN A 39 -4.848 0.884 -3.045 1.00 0.00 H new ATOM 0 HB2 GLN A 39 -4.011 2.227 -1.182 1.00 0.00 H new ATOM 0 HB3 GLN A 39 -5.756 2.080 -1.113 1.00 0.00 H new ATOM 0 HG2 GLN A 39 -5.570 0.369 0.647 1.00 0.00 H new ATOM 0 HG3 GLN A 39 -3.822 0.426 0.546 1.00 0.00 H new ATOM 0 HE21 GLN A 39 -2.829 1.629 2.048 1.00 0.00 H new ATOM 0 HE22 GLN A 39 -3.531 3.028 2.866 1.00 0.00 H new ATOM 375 N GLU A 40 -3.420 -1.547 -2.547 1.00 0.00 N ATOM 376 CA GLU A 40 -2.215 -2.372 -2.577 1.00 0.00 C ATOM 377 C GLU A 40 -1.540 -2.299 -3.948 1.00 0.00 C ATOM 378 O GLU A 40 -0.329 -2.499 -4.061 1.00 0.00 O ATOM 379 CB GLU A 40 -2.553 -3.827 -2.227 1.00 0.00 C ATOM 380 CG GLU A 40 -3.582 -4.462 -3.152 1.00 0.00 C ATOM 381 CD GLU A 40 -3.920 -5.890 -2.765 1.00 0.00 C ATOM 382 OE1 GLU A 40 -4.433 -6.097 -1.644 1.00 0.00 O ATOM 383 OE2 GLU A 40 -3.674 -6.800 -3.584 1.00 0.00 O ATOM 0 H GLU A 40 -4.236 -1.985 -2.974 1.00 0.00 H new ATOM 0 HA GLU A 40 -1.520 -1.985 -1.832 1.00 0.00 H new ATOM 0 HB2 GLU A 40 -1.638 -4.419 -2.256 1.00 0.00 H new ATOM 0 HB3 GLU A 40 -2.926 -3.867 -1.203 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -4.492 -3.862 -3.141 1.00 0.00 H new ATOM 0 HG3 GLU A 40 -3.203 -4.448 -4.174 1.00 0.00 H new ATOM 390 N ALA A 41 -2.331 -1.999 -4.984 1.00 0.00 N ATOM 391 CA ALA A 41 -1.814 -1.885 -6.344 1.00 0.00 C ATOM 392 C ALA A 41 -0.765 -0.780 -6.439 1.00 0.00 C ATOM 393 O ALA A 41 0.214 -0.912 -7.169 1.00 0.00 O ATOM 394 CB ALA A 41 -2.952 -1.625 -7.323 1.00 0.00 C ATOM 0 H ALA A 41 -3.334 -1.831 -4.902 1.00 0.00 H new ATOM 0 HA ALA A 41 -1.335 -2.829 -6.606 1.00 0.00 H new ATOM 0 HB1 ALA A 41 -2.551 -1.542 -8.333 1.00 0.00 H new ATOM 0 HB2 ALA A 41 -3.663 -2.450 -7.281 1.00 0.00 H new ATOM 0 HB3 ALA A 41 -3.457 -0.697 -7.056 1.00 0.00 H new ATOM 400 N TYR A 42 -0.975 0.301 -5.682 1.00 0.00 N ATOM 401 CA TYR A 42 -0.049 1.435 -5.656 1.00 0.00 C ATOM 402 C TYR A 42 1.393 0.962 -5.448 1.00 0.00 C ATOM 403 O TYR A 42 2.314 1.448 -6.104 1.00 0.00 O ATOM 404 CB TYR A 42 -0.461 2.405 -4.540 1.00 0.00 C ATOM 405 CG TYR A 42 0.389 3.654 -4.437 1.00 0.00 C ATOM 406 CD1 TYR A 42 1.714 3.588 -4.024 1.00 0.00 C ATOM 407 CD2 TYR A 42 -0.140 4.900 -4.744 1.00 0.00 C ATOM 408 CE1 TYR A 42 2.485 4.729 -3.917 1.00 0.00 C ATOM 409 CE2 TYR A 42 0.625 6.045 -4.644 1.00 0.00 C ATOM 410 CZ TYR A 42 1.937 5.955 -4.229 1.00 0.00 C ATOM 411 OH TYR A 42 2.702 7.095 -4.121 1.00 0.00 O ATOM 0 H TYR A 42 -1.786 0.414 -5.074 1.00 0.00 H new ATOM 0 HA TYR A 42 -0.095 1.948 -6.617 1.00 0.00 H new ATOM 0 HB2 TYR A 42 -1.498 2.701 -4.700 1.00 0.00 H new ATOM 0 HB3 TYR A 42 -0.423 1.877 -3.587 1.00 0.00 H new ATOM 0 HD1 TYR A 42 2.148 2.629 -3.783 1.00 0.00 H new ATOM 0 HD2 TYR A 42 -1.168 4.975 -5.067 1.00 0.00 H new ATOM 0 HE1 TYR A 42 3.512 4.661 -3.590 1.00 0.00 H new ATOM 0 HE2 TYR A 42 0.198 7.006 -4.890 1.00 0.00 H new ATOM 0 HH TYR A 42 3.347 7.127 -4.858 1.00 0.00 H new ATOM 421 N ARG A 43 1.573 0.005 -4.535 1.00 0.00 N ATOM 422 CA ARG A 43 2.895 -0.549 -4.231 1.00 0.00 C ATOM 423 C ARG A 43 3.484 -1.296 -5.431 1.00 0.00 C ATOM 424 O ARG A 43 4.702 -1.329 -5.612 1.00 0.00 O ATOM 425 CB ARG A 43 2.807 -1.497 -3.032 1.00 0.00 C ATOM 426 CG ARG A 43 2.229 -0.850 -1.783 1.00 0.00 C ATOM 427 CD ARG A 43 2.155 -1.831 -0.622 1.00 0.00 C ATOM 428 NE ARG A 43 3.479 -2.264 -0.173 1.00 0.00 N ATOM 429 CZ ARG A 43 3.684 -3.097 0.851 1.00 0.00 C ATOM 430 NH1 ARG A 43 2.657 -3.587 1.541 1.00 0.00 N ATOM 431 NH2 ARG A 43 4.923 -3.440 1.188 1.00 0.00 N ATOM 0 H ARG A 43 0.815 -0.405 -3.990 1.00 0.00 H new ATOM 0 HA ARG A 43 3.554 0.286 -3.993 1.00 0.00 H new ATOM 0 HB2 ARG A 43 2.193 -2.356 -3.303 1.00 0.00 H new ATOM 0 HB3 ARG A 43 3.804 -1.876 -2.806 1.00 0.00 H new ATOM 0 HG2 ARG A 43 2.843 0.004 -1.499 1.00 0.00 H new ATOM 0 HG3 ARG A 43 1.232 -0.467 -2.000 1.00 0.00 H new ATOM 0 HD2 ARG A 43 1.626 -1.366 0.210 1.00 0.00 H new ATOM 0 HD3 ARG A 43 1.573 -2.702 -0.922 1.00 0.00 H new ATOM 0 HE ARG A 43 4.294 -1.908 -0.672 1.00 0.00 H new ATOM 0 HH11 ARG A 43 1.703 -3.327 1.290 1.00 0.00 H new ATOM 0 HH12 ARG A 43 2.824 -4.222 2.321 1.00 0.00 H new ATOM 0 HH21 ARG A 43 5.715 -3.067 0.665 1.00 0.00 H new ATOM 0 HH22 ARG A 43 5.081 -4.076 1.970 1.00 0.00 H new ATOM 445 N ARG A 44 2.612 -1.901 -6.240 1.00 0.00 N ATOM 446 CA ARG A 44 3.035 -2.659 -7.421 1.00 0.00 C ATOM 447 C ARG A 44 3.876 -1.807 -8.375 1.00 0.00 C ATOM 448 O ARG A 44 4.824 -2.307 -8.983 1.00 0.00 O ATOM 449 CB ARG A 44 1.814 -3.209 -8.166 1.00 0.00 C ATOM 450 CG ARG A 44 0.910 -4.076 -7.303 1.00 0.00 C ATOM 451 CD ARG A 44 -0.361 -4.463 -8.041 1.00 0.00 C ATOM 452 NE ARG A 44 -1.295 -5.192 -7.182 1.00 0.00 N ATOM 453 CZ ARG A 44 -2.515 -5.581 -7.562 1.00 0.00 C ATOM 454 NH1 ARG A 44 -2.958 -5.315 -8.789 1.00 0.00 N ATOM 455 NH2 ARG A 44 -3.296 -6.238 -6.711 1.00 0.00 N ATOM 0 H ARG A 44 1.602 -1.881 -6.098 1.00 0.00 H new ATOM 0 HA ARG A 44 3.654 -3.485 -7.070 1.00 0.00 H new ATOM 0 HB2 ARG A 44 1.234 -2.375 -8.560 1.00 0.00 H new ATOM 0 HB3 ARG A 44 2.154 -3.793 -9.021 1.00 0.00 H new ATOM 0 HG2 ARG A 44 1.446 -4.976 -7.003 1.00 0.00 H new ATOM 0 HG3 ARG A 44 0.653 -3.539 -6.390 1.00 0.00 H new ATOM 0 HD2 ARG A 44 -0.846 -3.565 -8.423 1.00 0.00 H new ATOM 0 HD3 ARG A 44 -0.106 -5.079 -8.903 1.00 0.00 H new ATOM 0 HE ARG A 44 -0.995 -5.417 -6.233 1.00 0.00 H new ATOM 0 HH11 ARG A 44 -2.364 -4.810 -9.447 1.00 0.00 H new ATOM 0 HH12 ARG A 44 -3.891 -5.616 -9.071 1.00 0.00 H new ATOM 0 HH21 ARG A 44 -2.964 -6.445 -5.769 1.00 0.00 H new ATOM 0 HH22 ARG A 44 -4.228 -6.536 -7.000 1.00 0.00 H new ATOM 469 N PHE A 45 3.527 -0.523 -8.506 1.00 0.00 N ATOM 470 CA PHE A 45 4.261 0.381 -9.394 1.00 0.00 C ATOM 471 C PHE A 45 4.987 1.494 -8.624 1.00 0.00 C ATOM 472 O PHE A 45 5.303 2.543 -9.189 1.00 0.00 O ATOM 473 CB PHE A 45 3.333 0.971 -10.474 1.00 0.00 C ATOM 474 CG PHE A 45 2.045 1.564 -9.964 1.00 0.00 C ATOM 475 CD1 PHE A 45 1.053 0.757 -9.427 1.00 0.00 C ATOM 476 CD2 PHE A 45 1.822 2.929 -10.031 1.00 0.00 C ATOM 477 CE1 PHE A 45 -0.130 1.300 -8.967 1.00 0.00 C ATOM 478 CE2 PHE A 45 0.639 3.476 -9.571 1.00 0.00 C ATOM 479 CZ PHE A 45 -0.336 2.661 -9.039 1.00 0.00 C ATOM 0 H PHE A 45 2.747 -0.090 -8.012 1.00 0.00 H new ATOM 0 HA PHE A 45 5.028 -0.215 -9.889 1.00 0.00 H new ATOM 0 HB2 PHE A 45 3.879 1.743 -11.016 1.00 0.00 H new ATOM 0 HB3 PHE A 45 3.093 0.186 -11.191 1.00 0.00 H new ATOM 0 HD1 PHE A 45 1.208 -0.310 -9.368 1.00 0.00 H new ATOM 0 HD2 PHE A 45 2.582 3.574 -10.448 1.00 0.00 H new ATOM 0 HE1 PHE A 45 -0.893 0.659 -8.551 1.00 0.00 H new ATOM 0 HE2 PHE A 45 0.479 4.543 -9.629 1.00 0.00 H new ATOM 0 HZ PHE A 45 -1.260 3.088 -8.679 1.00 0.00 H new ATOM 489 N TYR A 46 5.280 1.244 -7.343 1.00 0.00 N ATOM 490 CA TYR A 46 6.002 2.204 -6.503 1.00 0.00 C ATOM 491 C TYR A 46 7.004 1.484 -5.602 1.00 0.00 C ATOM 492 O TYR A 46 8.212 1.698 -5.711 1.00 0.00 O ATOM 493 CB TYR A 46 5.043 3.041 -5.648 1.00 0.00 C ATOM 494 CG TYR A 46 4.436 4.221 -6.375 1.00 0.00 C ATOM 495 CD1 TYR A 46 3.484 4.042 -7.368 1.00 0.00 C ATOM 496 CD2 TYR A 46 4.823 5.519 -6.065 1.00 0.00 C ATOM 497 CE1 TYR A 46 2.935 5.122 -8.031 1.00 0.00 C ATOM 498 CE2 TYR A 46 4.277 6.604 -6.723 1.00 0.00 C ATOM 499 CZ TYR A 46 3.333 6.399 -7.705 1.00 0.00 C ATOM 500 OH TYR A 46 2.784 7.474 -8.366 1.00 0.00 O ATOM 0 H TYR A 46 5.026 0.380 -6.864 1.00 0.00 H new ATOM 0 HA TYR A 46 6.539 2.878 -7.170 1.00 0.00 H new ATOM 0 HB2 TYR A 46 4.240 2.398 -5.287 1.00 0.00 H new ATOM 0 HB3 TYR A 46 5.579 3.405 -4.771 1.00 0.00 H new ATOM 0 HD1 TYR A 46 3.167 3.042 -7.627 1.00 0.00 H new ATOM 0 HD2 TYR A 46 5.564 5.682 -5.296 1.00 0.00 H new ATOM 0 HE1 TYR A 46 2.196 4.965 -8.803 1.00 0.00 H new ATOM 0 HE2 TYR A 46 4.588 7.607 -6.469 1.00 0.00 H new ATOM 0 HH TYR A 46 3.473 7.911 -8.908 1.00 0.00 H new ATOM 510 N GLY A 47 6.491 0.626 -4.717 1.00 0.00 N ATOM 511 CA GLY A 47 7.346 -0.121 -3.811 1.00 0.00 C ATOM 512 C GLY A 47 7.163 0.292 -2.362 1.00 0.00 C ATOM 513 O GLY A 47 6.229 -0.166 -1.702 1.00 0.00 O ATOM 0 H GLY A 47 5.494 0.437 -4.614 1.00 0.00 H new ATOM 0 HA2 GLY A 47 7.133 -1.185 -3.911 1.00 0.00 H new ATOM 0 HA3 GLY A 47 8.388 0.024 -4.098 1.00 0.00 H new ATOM 517 N PRO A 48 8.048 1.163 -1.833 1.00 0.00 N ATOM 518 CA PRO A 48 7.973 1.634 -0.443 1.00 0.00 C ATOM 519 C PRO A 48 6.719 2.468 -0.186 1.00 0.00 C ATOM 520 O PRO A 48 6.651 3.640 -0.564 1.00 0.00 O ATOM 521 CB PRO A 48 9.236 2.494 -0.273 1.00 0.00 C ATOM 522 CG PRO A 48 10.114 2.142 -1.427 1.00 0.00 C ATOM 523 CD PRO A 48 9.190 1.756 -2.545 1.00 0.00 C ATOM 0 HA PRO A 48 7.918 0.805 0.262 1.00 0.00 H new ATOM 0 HB2 PRO A 48 8.991 3.556 -0.275 1.00 0.00 H new ATOM 0 HB3 PRO A 48 9.730 2.283 0.675 1.00 0.00 H new ATOM 0 HG2 PRO A 48 10.741 2.987 -1.713 1.00 0.00 H new ATOM 0 HG3 PRO A 48 10.783 1.320 -1.172 1.00 0.00 H new ATOM 0 HD2 PRO A 48 8.892 2.619 -3.140 1.00 0.00 H new ATOM 0 HD3 PRO A 48 9.655 1.044 -3.227 1.00 0.00 H new ATOM 531 N VAL A 49 5.723 1.851 0.450 1.00 0.00 N ATOM 532 CA VAL A 49 4.465 2.532 0.752 1.00 0.00 C ATOM 533 C VAL A 49 3.977 2.187 2.160 1.00 0.00 C ATOM 534 O VAL A 49 3.867 0.981 2.472 1.00 0.00 O ATOM 535 CB VAL A 49 3.367 2.164 -0.271 1.00 0.00 C ATOM 536 CG1 VAL A 49 2.109 2.985 -0.033 1.00 0.00 C ATOM 537 CG2 VAL A 49 3.870 2.354 -1.696 1.00 0.00 C ATOM 538 OXT VAL A 49 3.710 3.127 2.937 1.00 0.00 O ATOM 0 H VAL A 49 5.763 0.882 0.766 1.00 0.00 H new ATOM 0 HA VAL A 49 4.660 3.603 0.692 1.00 0.00 H new ATOM 0 HB VAL A 49 3.118 1.112 -0.135 1.00 0.00 H new ATOM 0 HG11 VAL A 49 1.350 2.709 -0.765 1.00 0.00 H new ATOM 0 HG12 VAL A 49 1.732 2.791 0.971 1.00 0.00 H new ATOM 0 HG13 VAL A 49 2.342 4.045 -0.134 1.00 0.00 H new ATOM 0 HG21 VAL A 49 3.080 2.089 -2.399 1.00 0.00 H new ATOM 0 HG22 VAL A 49 4.154 3.396 -1.846 1.00 0.00 H new ATOM 0 HG23 VAL A 49 4.736 1.714 -1.865 1.00 0.00 H new