USER MOD reduce.3.24.130724 H: found=0, std=0, add=228, rem=0, adj=2 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= -1.09 K(o=-1.1,f=-4.6!) USER MOD Set 1.2: A 46 TYR OH : rot -140:sc= 0 USER MOD Set 2.1: A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 2.2: A 39 GLN : amide:sc= 0.773 K(o=0.77,f=-5!) USER MOD Single : A 35 HIS : no HD1:sc= -4.13! K(o=-4.1!,f=-1.1) USER MOD Single : A 42 TYR OH : rot 80:sc= 0.74 USER MOD ----------------------------------------------------------------- ATOM 37 N PRO A 18 -6.641 9.180 1.182 1.00 0.00 N ATOM 38 CA PRO A 18 -6.964 8.813 -0.206 1.00 0.00 C ATOM 39 C PRO A 18 -5.736 8.819 -1.119 1.00 0.00 C ATOM 40 O PRO A 18 -5.373 9.849 -1.692 1.00 0.00 O ATOM 41 CB PRO A 18 -7.963 9.891 -0.625 1.00 0.00 C ATOM 42 CG PRO A 18 -8.643 10.279 0.642 1.00 0.00 C ATOM 43 CD PRO A 18 -7.604 10.160 1.726 1.00 0.00 C ATOM 0 HA PRO A 18 -7.354 7.798 -0.283 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -7.460 10.743 -1.083 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -8.675 9.510 -1.357 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -9.029 11.297 0.582 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -9.493 9.627 0.844 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -7.127 11.119 1.931 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -8.041 9.815 2.663 1.00 0.00 H new ATOM 51 N LYS A 19 -5.095 7.654 -1.233 1.00 0.00 N ATOM 52 CA LYS A 19 -3.896 7.502 -2.059 1.00 0.00 C ATOM 53 C LYS A 19 -4.227 7.578 -3.551 1.00 0.00 C ATOM 54 O LYS A 19 -3.361 7.904 -4.365 1.00 0.00 O ATOM 55 CB LYS A 19 -3.179 6.178 -1.744 1.00 0.00 C ATOM 56 CG LYS A 19 -3.843 4.930 -2.327 1.00 0.00 C ATOM 57 CD LYS A 19 -5.199 4.636 -1.697 1.00 0.00 C ATOM 58 CE LYS A 19 -5.084 4.394 -0.198 1.00 0.00 C ATOM 59 NZ LYS A 19 -6.406 4.106 0.423 1.00 0.00 N ATOM 0 H LYS A 19 -5.388 6.799 -0.761 1.00 0.00 H new ATOM 0 HA LYS A 19 -3.229 8.330 -1.818 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -2.157 6.237 -2.120 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -3.115 6.065 -0.662 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -3.967 5.058 -3.402 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -3.186 4.072 -2.182 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -5.874 5.472 -1.880 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -5.640 3.761 -2.174 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -4.408 3.558 -0.016 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -4.643 5.270 0.278 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -6.283 3.947 1.443 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -7.044 4.914 0.273 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -6.816 3.255 -0.013 1.00 0.00 H new ATOM 73 N ARG A 20 -5.482 7.277 -3.903 1.00 0.00 N ATOM 74 CA ARG A 20 -5.927 7.313 -5.296 1.00 0.00 C ATOM 75 C ARG A 20 -5.692 8.684 -5.931 1.00 0.00 C ATOM 76 O ARG A 20 -5.523 8.782 -7.148 1.00 0.00 O ATOM 77 CB ARG A 20 -7.401 6.923 -5.389 1.00 0.00 C ATOM 78 CG ARG A 20 -7.654 5.478 -4.997 1.00 0.00 C ATOM 79 CD ARG A 20 -9.137 5.145 -4.981 1.00 0.00 C ATOM 80 NE ARG A 20 -9.378 3.746 -4.627 1.00 0.00 N ATOM 81 CZ ARG A 20 -9.096 3.210 -3.434 1.00 0.00 C ATOM 82 NH1 ARG A 20 -8.622 3.964 -2.443 1.00 0.00 N ATOM 83 NH2 ARG A 20 -9.304 1.915 -3.228 1.00 0.00 N ATOM 0 H ARG A 20 -6.207 7.005 -3.239 1.00 0.00 H new ATOM 0 HA ARG A 20 -5.332 6.590 -5.854 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -7.987 7.578 -4.743 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -7.751 7.085 -6.409 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -7.141 4.817 -5.696 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -7.229 5.290 -4.011 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -9.647 5.793 -4.268 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -9.566 5.350 -5.962 1.00 0.00 H new ATOM 0 HE ARG A 20 -9.788 3.139 -5.337 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -8.470 4.962 -2.589 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -8.411 3.543 -1.538 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -9.677 1.333 -3.978 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -9.090 1.502 -2.320 1.00 0.00 H new ATOM 114 N VAL A 22 -3.097 10.427 -5.903 1.00 0.00 N ATOM 115 CA VAL A 22 -1.805 10.333 -6.576 1.00 0.00 C ATOM 116 C VAL A 22 -1.835 9.227 -7.630 1.00 0.00 C ATOM 117 O VAL A 22 -1.264 9.377 -8.711 1.00 0.00 O ATOM 118 CB VAL A 22 -0.665 10.043 -5.575 1.00 0.00 C ATOM 119 CG1 VAL A 22 0.681 10.007 -6.284 1.00 0.00 C ATOM 120 CG2 VAL A 22 -0.659 11.073 -4.454 1.00 0.00 C ATOM 0 HA VAL A 22 -1.616 11.295 -7.052 1.00 0.00 H new ATOM 0 HB VAL A 22 -0.841 9.062 -5.134 1.00 0.00 H new ATOM 0 HG11 VAL A 22 1.469 9.801 -5.559 1.00 0.00 H new ATOM 0 HG12 VAL A 22 0.672 9.224 -7.042 1.00 0.00 H new ATOM 0 HG13 VAL A 22 0.868 10.970 -6.759 1.00 0.00 H new ATOM 0 HG21 VAL A 22 0.151 10.851 -3.760 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -0.514 12.068 -4.875 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -1.611 11.039 -3.924 1.00 0.00 H new ATOM 130 N CYS A 23 -2.510 8.117 -7.302 1.00 0.00 N ATOM 131 CA CYS A 23 -2.628 6.973 -8.210 1.00 0.00 C ATOM 132 C CYS A 23 -3.129 7.403 -9.591 1.00 0.00 C ATOM 133 O CYS A 23 -2.725 6.836 -10.604 1.00 0.00 O ATOM 134 CB CYS A 23 -3.573 5.921 -7.621 1.00 0.00 C ATOM 135 SG CYS A 23 -3.092 5.325 -5.968 1.00 0.00 S ATOM 0 H CYS A 23 -2.985 7.989 -6.408 1.00 0.00 H new ATOM 0 HA CYS A 23 -1.634 6.541 -8.327 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -4.577 6.342 -7.565 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -3.621 5.071 -8.301 1.00 0.00 H new ATOM 157 N LEU A 25 -2.327 9.845 -11.289 1.00 0.00 N ATOM 158 CA LEU A 25 -1.180 10.266 -12.091 1.00 0.00 C ATOM 159 C LEU A 25 -0.357 9.062 -12.549 1.00 0.00 C ATOM 160 O LEU A 25 0.050 8.991 -13.709 1.00 0.00 O ATOM 161 CB LEU A 25 -0.291 11.238 -11.301 1.00 0.00 C ATOM 162 CG LEU A 25 -0.904 12.614 -11.013 1.00 0.00 C ATOM 163 CD1 LEU A 25 -1.316 13.300 -12.307 1.00 0.00 C ATOM 164 CD2 LEU A 25 -2.091 12.492 -10.067 1.00 0.00 C ATOM 0 HA LEU A 25 -1.564 10.778 -12.973 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -0.028 10.772 -10.352 1.00 0.00 H new ATOM 0 HB3 LEU A 25 0.638 11.383 -11.853 1.00 0.00 H new ATOM 0 HG LEU A 25 -0.146 13.228 -10.527 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -1.749 14.275 -12.080 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -0.441 13.430 -12.944 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -2.054 12.687 -12.825 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -2.509 13.481 -9.878 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -2.853 11.857 -10.519 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -1.762 12.051 -9.126 1.00 0.00 H new ATOM 176 N ASN A 26 -0.119 8.117 -11.634 1.00 0.00 N ATOM 177 CA ASN A 26 0.652 6.915 -11.952 1.00 0.00 C ATOM 178 C ASN A 26 -0.274 5.716 -12.177 1.00 0.00 C ATOM 179 O ASN A 26 -0.840 5.169 -11.228 1.00 0.00 O ATOM 180 CB ASN A 26 1.668 6.607 -10.843 1.00 0.00 C ATOM 181 CG ASN A 26 1.028 6.445 -9.474 1.00 0.00 C ATOM 182 OD1 ASN A 26 0.465 7.389 -8.925 1.00 0.00 O ATOM 183 ND2 ASN A 26 1.111 5.243 -8.917 1.00 0.00 N ATOM 0 H ASN A 26 -0.449 8.163 -10.670 1.00 0.00 H new ATOM 0 HA ASN A 26 1.199 7.104 -12.876 1.00 0.00 H new ATOM 0 HB2 ASN A 26 2.207 5.694 -11.096 1.00 0.00 H new ATOM 0 HB3 ASN A 26 2.404 7.410 -10.800 1.00 0.00 H new ATOM 0 HD21 ASN A 26 0.698 5.077 -7.999 1.00 0.00 H new ATOM 0 HD22 ASN A 26 1.588 4.486 -9.407 1.00 0.00 H new ATOM 190 N PRO A 27 -0.443 5.294 -13.449 1.00 0.00 N ATOM 191 CA PRO A 27 -1.309 4.159 -13.814 1.00 0.00 C ATOM 192 C PRO A 27 -1.041 2.893 -12.993 1.00 0.00 C ATOM 193 O PRO A 27 -1.926 2.049 -12.852 1.00 0.00 O ATOM 194 CB PRO A 27 -0.970 3.920 -15.286 1.00 0.00 C ATOM 195 CG PRO A 27 -0.524 5.248 -15.786 1.00 0.00 C ATOM 196 CD PRO A 27 0.193 5.898 -14.636 1.00 0.00 C ATOM 0 HA PRO A 27 -2.358 4.385 -13.623 1.00 0.00 H new ATOM 0 HB2 PRO A 27 -0.186 3.171 -15.396 1.00 0.00 H new ATOM 0 HB3 PRO A 27 -1.837 3.558 -15.839 1.00 0.00 H new ATOM 0 HG2 PRO A 27 0.135 5.140 -16.647 1.00 0.00 H new ATOM 0 HG3 PRO A 27 -1.374 5.850 -16.108 1.00 0.00 H new ATOM 0 HD2 PRO A 27 1.264 5.696 -14.664 1.00 0.00 H new ATOM 0 HD3 PRO A 27 0.073 6.981 -14.648 1.00 0.00 H new ATOM 204 N ASP A 28 0.177 2.765 -12.455 1.00 0.00 N ATOM 205 CA ASP A 28 0.548 1.600 -11.649 1.00 0.00 C ATOM 206 C ASP A 28 -0.476 1.347 -10.540 1.00 0.00 C ATOM 207 O ASP A 28 -0.948 0.222 -10.367 1.00 0.00 O ATOM 208 CB ASP A 28 1.939 1.795 -11.034 1.00 0.00 C ATOM 209 CG ASP A 28 3.019 1.990 -12.082 1.00 0.00 C ATOM 210 OD1 ASP A 28 3.238 1.064 -12.892 1.00 0.00 O ATOM 211 OD2 ASP A 28 3.643 3.072 -12.094 1.00 0.00 O ATOM 0 H ASP A 28 0.921 3.454 -12.564 1.00 0.00 H new ATOM 0 HA ASP A 28 0.565 0.732 -12.308 1.00 0.00 H new ATOM 0 HB2 ASP A 28 1.921 2.660 -10.371 1.00 0.00 H new ATOM 0 HB3 ASP A 28 2.186 0.928 -10.421 1.00 0.00 H new ATOM 216 N CYS A 29 -0.817 2.402 -9.798 1.00 0.00 N ATOM 217 CA CYS A 29 -1.788 2.300 -8.709 1.00 0.00 C ATOM 218 C CYS A 29 -3.219 2.431 -9.231 1.00 0.00 C ATOM 219 O CYS A 29 -4.131 1.777 -8.721 1.00 0.00 O ATOM 220 CB CYS A 29 -1.515 3.369 -7.650 1.00 0.00 C ATOM 221 SG CYS A 29 -2.692 3.359 -6.261 1.00 0.00 S ATOM 0 H CYS A 29 -0.434 3.338 -9.932 1.00 0.00 H new ATOM 0 HA CYS A 29 -1.680 1.315 -8.255 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -0.507 3.228 -7.259 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -1.539 4.350 -8.125 1.00 0.00 H new ATOM 226 N ASP A 30 -3.411 3.275 -10.249 1.00 0.00 N ATOM 227 CA ASP A 30 -4.733 3.483 -10.840 1.00 0.00 C ATOM 228 C ASP A 30 -5.322 2.156 -11.327 1.00 0.00 C ATOM 229 O ASP A 30 -6.507 1.883 -11.123 1.00 0.00 O ATOM 230 CB ASP A 30 -4.643 4.482 -12.000 1.00 0.00 C ATOM 231 CG ASP A 30 -6.004 4.887 -12.542 1.00 0.00 C ATOM 232 OD1 ASP A 30 -6.697 4.026 -13.126 1.00 0.00 O ATOM 233 OD2 ASP A 30 -6.378 6.066 -12.378 1.00 0.00 O ATOM 0 H ASP A 30 -2.667 3.824 -10.680 1.00 0.00 H new ATOM 0 HA ASP A 30 -5.393 3.891 -10.074 1.00 0.00 H new ATOM 0 HB2 ASP A 30 -4.112 5.373 -11.665 1.00 0.00 H new ATOM 0 HB3 ASP A 30 -4.053 4.043 -12.805 1.00 0.00 H new ATOM 238 N GLU A 31 -4.480 1.336 -11.961 1.00 0.00 N ATOM 239 CA GLU A 31 -4.900 0.032 -12.473 1.00 0.00 C ATOM 240 C GLU A 31 -5.493 -0.836 -11.361 1.00 0.00 C ATOM 241 O GLU A 31 -6.434 -1.596 -11.596 1.00 0.00 O ATOM 242 CB GLU A 31 -3.713 -0.687 -13.121 1.00 0.00 C ATOM 243 CG GLU A 31 -4.069 -2.037 -13.728 1.00 0.00 C ATOM 244 CD GLU A 31 -2.874 -2.734 -14.350 1.00 0.00 C ATOM 245 OE1 GLU A 31 -2.290 -2.177 -15.304 1.00 0.00 O ATOM 246 OE2 GLU A 31 -2.521 -3.837 -13.882 1.00 0.00 O ATOM 0 H GLU A 31 -3.499 1.555 -12.132 1.00 0.00 H new ATOM 0 HA GLU A 31 -5.674 0.198 -13.223 1.00 0.00 H new ATOM 0 HB2 GLU A 31 -3.294 -0.049 -13.899 1.00 0.00 H new ATOM 0 HB3 GLU A 31 -2.934 -0.830 -12.372 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -4.496 -2.677 -12.955 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -4.839 -1.898 -14.487 1.00 0.00 H new ATOM 253 N LEU A 32 -4.941 -0.716 -10.150 1.00 0.00 N ATOM 254 CA LEU A 32 -5.425 -1.487 -9.006 1.00 0.00 C ATOM 255 C LEU A 32 -6.900 -1.190 -8.745 1.00 0.00 C ATOM 256 O LEU A 32 -7.736 -2.090 -8.791 1.00 0.00 O ATOM 257 CB LEU A 32 -4.600 -1.167 -7.753 1.00 0.00 C ATOM 258 CG LEU A 32 -4.957 -1.987 -6.509 1.00 0.00 C ATOM 259 CD1 LEU A 32 -4.560 -3.443 -6.696 1.00 0.00 C ATOM 260 CD2 LEU A 32 -4.289 -1.400 -5.275 1.00 0.00 C ATOM 0 H LEU A 32 -4.161 -0.094 -9.939 1.00 0.00 H new ATOM 0 HA LEU A 32 -5.315 -2.546 -9.240 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -3.546 -1.324 -7.982 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -4.721 -0.109 -7.518 1.00 0.00 H new ATOM 0 HG LEU A 32 -6.037 -1.945 -6.366 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -4.822 -4.009 -5.802 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -5.088 -3.857 -7.555 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -3.485 -3.508 -6.865 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -4.553 -1.995 -4.401 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -3.207 -1.410 -5.407 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -4.627 -0.374 -5.132 1.00 0.00 H new ATOM 272 N ALA A 33 -7.209 0.083 -8.480 1.00 0.00 N ATOM 273 CA ALA A 33 -8.584 0.513 -8.213 1.00 0.00 C ATOM 274 C ALA A 33 -9.535 0.162 -9.362 1.00 0.00 C ATOM 275 O ALA A 33 -10.742 0.028 -9.150 1.00 0.00 O ATOM 276 CB ALA A 33 -8.620 2.011 -7.943 1.00 0.00 C ATOM 0 H ALA A 33 -6.522 0.836 -8.445 1.00 0.00 H new ATOM 0 HA ALA A 33 -8.928 -0.026 -7.330 1.00 0.00 H new ATOM 0 HB1 ALA A 33 -9.646 2.321 -7.746 1.00 0.00 H new ATOM 0 HB2 ALA A 33 -7.999 2.240 -7.077 1.00 0.00 H new ATOM 0 HB3 ALA A 33 -8.240 2.547 -8.813 1.00 0.00 H new ATOM 282 N ASP A 34 -8.990 0.025 -10.575 1.00 0.00 N ATOM 283 CA ASP A 34 -9.790 -0.299 -11.757 1.00 0.00 C ATOM 284 C ASP A 34 -10.664 -1.537 -11.527 1.00 0.00 C ATOM 285 O ASP A 34 -11.887 -1.469 -11.663 1.00 0.00 O ATOM 286 CB ASP A 34 -8.875 -0.521 -12.971 1.00 0.00 C ATOM 287 CG ASP A 34 -9.628 -0.662 -14.288 1.00 0.00 C ATOM 288 OD1 ASP A 34 -10.870 -0.510 -14.298 1.00 0.00 O ATOM 289 OD2 ASP A 34 -8.968 -0.918 -15.316 1.00 0.00 O ATOM 0 H ASP A 34 -7.993 0.134 -10.763 1.00 0.00 H new ATOM 0 HA ASP A 34 -10.451 0.546 -11.951 1.00 0.00 H new ATOM 0 HB2 ASP A 34 -8.179 0.315 -13.048 1.00 0.00 H new ATOM 0 HB3 ASP A 34 -8.278 -1.418 -12.806 1.00 0.00 H new ATOM 294 N HIS A 35 -10.034 -2.666 -11.192 1.00 0.00 N ATOM 295 CA HIS A 35 -10.771 -3.913 -10.964 1.00 0.00 C ATOM 296 C HIS A 35 -10.921 -4.254 -9.474 1.00 0.00 C ATOM 297 O HIS A 35 -11.768 -5.075 -9.115 1.00 0.00 O ATOM 298 CB HIS A 35 -10.114 -5.084 -11.717 1.00 0.00 C ATOM 299 CG HIS A 35 -8.692 -5.379 -11.329 1.00 0.00 C ATOM 300 ND1 HIS A 35 -7.980 -6.437 -11.856 1.00 0.00 N ATOM 301 CD2 HIS A 35 -7.848 -4.755 -10.474 1.00 0.00 C ATOM 302 CE1 HIS A 35 -6.764 -6.450 -11.340 1.00 0.00 C ATOM 303 NE2 HIS A 35 -6.659 -5.439 -10.499 1.00 0.00 N ATOM 0 H HIS A 35 -9.024 -2.743 -11.073 1.00 0.00 H new ATOM 0 HA HIS A 35 -11.775 -3.753 -11.357 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -10.712 -5.981 -11.553 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -10.145 -4.871 -12.785 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -8.070 -3.880 -9.881 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -5.988 -7.166 -11.568 1.00 0.00 H new ATOM 0 HE2 HIS A 35 -5.828 -5.204 -9.955 1.00 0.00 H new ATOM 312 N ILE A 36 -10.114 -3.631 -8.608 1.00 0.00 N ATOM 313 CA ILE A 36 -10.192 -3.894 -7.169 1.00 0.00 C ATOM 314 C ILE A 36 -9.912 -2.631 -6.353 1.00 0.00 C ATOM 315 O ILE A 36 -8.840 -2.036 -6.456 1.00 0.00 O ATOM 316 CB ILE A 36 -9.219 -5.016 -6.733 1.00 0.00 C ATOM 317 CG1 ILE A 36 -7.767 -4.648 -7.060 1.00 0.00 C ATOM 318 CG2 ILE A 36 -9.601 -6.335 -7.392 1.00 0.00 C ATOM 319 CD1 ILE A 36 -6.768 -5.725 -6.690 1.00 0.00 C ATOM 0 H ILE A 36 -9.406 -2.948 -8.876 1.00 0.00 H new ATOM 0 HA ILE A 36 -11.212 -4.225 -6.972 1.00 0.00 H new ATOM 0 HB ILE A 36 -9.298 -5.131 -5.652 1.00 0.00 H new ATOM 0 HG12 ILE A 36 -7.686 -4.440 -8.127 1.00 0.00 H new ATOM 0 HG13 ILE A 36 -7.508 -3.728 -6.535 1.00 0.00 H new ATOM 0 HG21 ILE A 36 -8.907 -7.114 -7.076 1.00 0.00 H new ATOM 0 HG22 ILE A 36 -10.614 -6.609 -7.097 1.00 0.00 H new ATOM 0 HG23 ILE A 36 -9.555 -6.227 -8.476 1.00 0.00 H new ATOM 0 HD11 ILE A 36 -5.763 -5.394 -6.951 1.00 0.00 H new ATOM 0 HD12 ILE A 36 -6.820 -5.917 -5.618 1.00 0.00 H new ATOM 0 HD13 ILE A 36 -7.001 -6.640 -7.234 1.00 0.00 H new ATOM 331 N GLY A 37 -10.890 -2.225 -5.543 1.00 0.00 N ATOM 332 CA GLY A 37 -10.735 -1.034 -4.725 1.00 0.00 C ATOM 333 C GLY A 37 -9.908 -1.278 -3.475 1.00 0.00 C ATOM 334 O GLY A 37 -10.432 -1.223 -2.361 1.00 0.00 O ATOM 0 H GLY A 37 -11.786 -2.701 -5.440 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -10.264 -0.251 -5.319 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -11.720 -0.667 -4.437 1.00 0.00 H new ATOM 338 N PHE A 38 -8.612 -1.543 -3.659 1.00 0.00 N ATOM 339 CA PHE A 38 -7.710 -1.792 -2.538 1.00 0.00 C ATOM 340 C PHE A 38 -6.519 -0.832 -2.571 1.00 0.00 C ATOM 341 O PHE A 38 -6.437 0.047 -3.432 1.00 0.00 O ATOM 342 CB PHE A 38 -7.197 -3.239 -2.563 1.00 0.00 C ATOM 343 CG PHE A 38 -8.274 -4.280 -2.699 1.00 0.00 C ATOM 344 CD1 PHE A 38 -9.456 -4.179 -1.986 1.00 0.00 C ATOM 345 CD2 PHE A 38 -8.092 -5.368 -3.535 1.00 0.00 C ATOM 346 CE1 PHE A 38 -10.439 -5.142 -2.107 1.00 0.00 C ATOM 347 CE2 PHE A 38 -9.070 -6.335 -3.661 1.00 0.00 C ATOM 348 CZ PHE A 38 -10.246 -6.222 -2.946 1.00 0.00 C ATOM 0 H PHE A 38 -8.166 -1.590 -4.575 1.00 0.00 H new ATOM 0 HA PHE A 38 -8.274 -1.627 -1.620 1.00 0.00 H new ATOM 0 HB2 PHE A 38 -6.497 -3.349 -3.391 1.00 0.00 H new ATOM 0 HB3 PHE A 38 -6.639 -3.429 -1.646 1.00 0.00 H new ATOM 0 HD1 PHE A 38 -9.612 -3.337 -1.327 1.00 0.00 H new ATOM 0 HD2 PHE A 38 -7.174 -5.462 -4.096 1.00 0.00 H new ATOM 0 HE1 PHE A 38 -11.357 -5.050 -1.546 1.00 0.00 H new ATOM 0 HE2 PHE A 38 -8.915 -7.178 -4.318 1.00 0.00 H new ATOM 0 HZ PHE A 38 -11.013 -6.976 -3.043 1.00 0.00 H new ATOM 358 N GLN A 39 -5.594 -1.021 -1.630 1.00 0.00 N ATOM 359 CA GLN A 39 -4.393 -0.194 -1.541 1.00 0.00 C ATOM 360 C GLN A 39 -3.166 -1.068 -1.256 1.00 0.00 C ATOM 361 O GLN A 39 -2.293 -0.702 -0.465 1.00 0.00 O ATOM 362 CB GLN A 39 -4.565 0.878 -0.456 1.00 0.00 C ATOM 363 CG GLN A 39 -4.860 0.316 0.928 1.00 0.00 C ATOM 364 CD GLN A 39 -5.150 1.400 1.951 1.00 0.00 C ATOM 365 OE1 GLN A 39 -4.310 2.258 2.219 1.00 0.00 O ATOM 366 NE2 GLN A 39 -6.346 1.367 2.529 1.00 0.00 N ATOM 0 H GLN A 39 -5.656 -1.745 -0.914 1.00 0.00 H new ATOM 0 HA GLN A 39 -4.239 0.309 -2.496 1.00 0.00 H new ATOM 0 HB2 GLN A 39 -3.657 1.480 -0.407 1.00 0.00 H new ATOM 0 HB3 GLN A 39 -5.375 1.547 -0.746 1.00 0.00 H new ATOM 0 HG2 GLN A 39 -5.714 -0.358 0.867 1.00 0.00 H new ATOM 0 HG3 GLN A 39 -4.009 -0.277 1.264 1.00 0.00 H new ATOM 0 HE21 GLN A 39 -7.014 0.638 2.278 1.00 0.00 H new ATOM 0 HE22 GLN A 39 -6.596 2.071 3.224 1.00 0.00 H new ATOM 375 N GLU A 40 -3.116 -2.231 -1.911 1.00 0.00 N ATOM 376 CA GLU A 40 -2.013 -3.176 -1.740 1.00 0.00 C ATOM 377 C GLU A 40 -0.903 -2.928 -2.763 1.00 0.00 C ATOM 378 O GLU A 40 0.278 -2.908 -2.411 1.00 0.00 O ATOM 379 CB GLU A 40 -2.527 -4.618 -1.848 1.00 0.00 C ATOM 380 CG GLU A 40 -3.215 -4.936 -3.171 1.00 0.00 C ATOM 381 CD GLU A 40 -3.804 -6.334 -3.208 1.00 0.00 C ATOM 382 OE1 GLU A 40 -4.715 -6.618 -2.400 1.00 0.00 O ATOM 383 OE2 GLU A 40 -3.356 -7.145 -4.046 1.00 0.00 O ATOM 0 H GLU A 40 -3.832 -2.541 -2.568 1.00 0.00 H new ATOM 0 HA GLU A 40 -1.591 -3.024 -0.747 1.00 0.00 H new ATOM 0 HB2 GLU A 40 -1.689 -5.302 -1.713 1.00 0.00 H new ATOM 0 HB3 GLU A 40 -3.226 -4.805 -1.033 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -4.007 -4.208 -3.347 1.00 0.00 H new ATOM 0 HG3 GLU A 40 -2.497 -4.828 -3.984 1.00 0.00 H new ATOM 390 N ALA A 41 -1.288 -2.737 -4.028 1.00 0.00 N ATOM 391 CA ALA A 41 -0.324 -2.486 -5.099 1.00 0.00 C ATOM 392 C ALA A 41 0.483 -1.219 -4.829 1.00 0.00 C ATOM 393 O ALA A 41 1.696 -1.198 -5.025 1.00 0.00 O ATOM 394 CB ALA A 41 -1.036 -2.385 -6.442 1.00 0.00 C ATOM 0 H ALA A 41 -2.261 -2.752 -4.334 1.00 0.00 H new ATOM 0 HA ALA A 41 0.369 -3.327 -5.131 1.00 0.00 H new ATOM 0 HB1 ALA A 41 -0.305 -2.198 -7.228 1.00 0.00 H new ATOM 0 HB2 ALA A 41 -1.559 -3.319 -6.648 1.00 0.00 H new ATOM 0 HB3 ALA A 41 -1.754 -1.566 -6.412 1.00 0.00 H new ATOM 400 N TYR A 42 -0.205 -0.169 -4.371 1.00 0.00 N ATOM 401 CA TYR A 42 0.429 1.115 -4.058 1.00 0.00 C ATOM 402 C TYR A 42 1.729 0.922 -3.269 1.00 0.00 C ATOM 403 O TYR A 42 2.732 1.577 -3.548 1.00 0.00 O ATOM 404 CB TYR A 42 -0.556 1.987 -3.267 1.00 0.00 C ATOM 405 CG TYR A 42 -0.035 3.359 -2.895 1.00 0.00 C ATOM 406 CD1 TYR A 42 0.958 3.515 -1.935 1.00 0.00 C ATOM 407 CD2 TYR A 42 -0.545 4.501 -3.500 1.00 0.00 C ATOM 408 CE1 TYR A 42 1.424 4.768 -1.588 1.00 0.00 C ATOM 409 CE2 TYR A 42 -0.082 5.756 -3.162 1.00 0.00 C ATOM 410 CZ TYR A 42 0.902 5.885 -2.204 1.00 0.00 C ATOM 411 OH TYR A 42 1.364 7.136 -1.858 1.00 0.00 O ATOM 0 H TYR A 42 -1.212 -0.184 -4.207 1.00 0.00 H new ATOM 0 HA TYR A 42 0.688 1.612 -4.993 1.00 0.00 H new ATOM 0 HB2 TYR A 42 -1.466 2.107 -3.855 1.00 0.00 H new ATOM 0 HB3 TYR A 42 -0.834 1.460 -2.354 1.00 0.00 H new ATOM 0 HD1 TYR A 42 1.372 2.642 -1.452 1.00 0.00 H new ATOM 0 HD2 TYR A 42 -1.318 4.405 -4.248 1.00 0.00 H new ATOM 0 HE1 TYR A 42 2.194 4.872 -0.838 1.00 0.00 H new ATOM 0 HE2 TYR A 42 -0.488 6.633 -3.645 1.00 0.00 H new ATOM 0 HH TYR A 42 2.211 7.311 -2.318 1.00 0.00 H new ATOM 421 N ARG A 43 1.700 0.019 -2.289 1.00 0.00 N ATOM 422 CA ARG A 43 2.871 -0.266 -1.452 1.00 0.00 C ATOM 423 C ARG A 43 4.046 -0.803 -2.276 1.00 0.00 C ATOM 424 O ARG A 43 5.204 -0.494 -1.991 1.00 0.00 O ATOM 425 CB ARG A 43 2.510 -1.286 -0.368 1.00 0.00 C ATOM 426 CG ARG A 43 1.351 -0.859 0.520 1.00 0.00 C ATOM 427 CD ARG A 43 1.682 0.393 1.317 1.00 0.00 C ATOM 428 NE ARG A 43 0.551 0.836 2.131 1.00 0.00 N ATOM 429 CZ ARG A 43 -0.585 1.331 1.632 1.00 0.00 C ATOM 430 NH1 ARG A 43 -0.725 1.523 0.322 1.00 0.00 N ATOM 431 NH2 ARG A 43 -1.579 1.653 2.450 1.00 0.00 N ATOM 0 H ARG A 43 0.875 -0.532 -2.052 1.00 0.00 H new ATOM 0 HA ARG A 43 3.176 0.675 -0.994 1.00 0.00 H new ATOM 0 HB2 ARG A 43 2.260 -2.234 -0.844 1.00 0.00 H new ATOM 0 HB3 ARG A 43 3.386 -1.464 0.256 1.00 0.00 H new ATOM 0 HG2 ARG A 43 0.470 -0.676 -0.095 1.00 0.00 H new ATOM 0 HG3 ARG A 43 1.099 -1.669 1.204 1.00 0.00 H new ATOM 0 HD2 ARG A 43 2.539 0.197 1.962 1.00 0.00 H new ATOM 0 HD3 ARG A 43 1.973 1.192 0.634 1.00 0.00 H new ATOM 0 HE ARG A 43 0.635 0.762 3.145 1.00 0.00 H new ATOM 0 HH11 ARG A 43 0.040 1.291 -0.312 1.00 0.00 H new ATOM 0 HH12 ARG A 43 -1.597 1.902 -0.048 1.00 0.00 H new ATOM 0 HH21 ARG A 43 -1.474 1.522 3.456 1.00 0.00 H new ATOM 0 HH22 ARG A 43 -2.448 2.031 2.073 1.00 0.00 H new ATOM 445 N ARG A 44 3.736 -1.623 -3.280 1.00 0.00 N ATOM 446 CA ARG A 44 4.755 -2.233 -4.140 1.00 0.00 C ATOM 447 C ARG A 44 5.679 -1.194 -4.783 1.00 0.00 C ATOM 448 O ARG A 44 6.883 -1.427 -4.904 1.00 0.00 O ATOM 449 CB ARG A 44 4.093 -3.074 -5.238 1.00 0.00 C ATOM 450 CG ARG A 44 3.147 -4.144 -4.711 1.00 0.00 C ATOM 451 CD ARG A 44 3.854 -5.109 -3.773 1.00 0.00 C ATOM 452 NE ARG A 44 2.947 -6.130 -3.247 1.00 0.00 N ATOM 453 CZ ARG A 44 3.318 -7.098 -2.404 1.00 0.00 C ATOM 454 NH1 ARG A 44 4.579 -7.187 -1.989 1.00 0.00 N ATOM 455 NH2 ARG A 44 2.422 -7.981 -1.975 1.00 0.00 N ATOM 0 H ARG A 44 2.779 -1.883 -3.521 1.00 0.00 H new ATOM 0 HA ARG A 44 5.365 -2.869 -3.499 1.00 0.00 H new ATOM 0 HB2 ARG A 44 3.541 -2.412 -5.906 1.00 0.00 H new ATOM 0 HB3 ARG A 44 4.870 -3.552 -5.834 1.00 0.00 H new ATOM 0 HG2 ARG A 44 2.317 -3.670 -4.187 1.00 0.00 H new ATOM 0 HG3 ARG A 44 2.721 -4.697 -5.548 1.00 0.00 H new ATOM 0 HD2 ARG A 44 4.675 -5.592 -4.302 1.00 0.00 H new ATOM 0 HD3 ARG A 44 4.292 -4.553 -2.944 1.00 0.00 H new ATOM 0 HE ARG A 44 1.971 -6.101 -3.542 1.00 0.00 H new ATOM 0 HH11 ARG A 44 5.272 -6.513 -2.314 1.00 0.00 H new ATOM 0 HH12 ARG A 44 4.853 -7.929 -1.345 1.00 0.00 H new ATOM 0 HH21 ARG A 44 1.454 -7.919 -2.289 1.00 0.00 H new ATOM 0 HH22 ARG A 44 2.703 -8.721 -1.331 1.00 0.00 H new ATOM 469 N PHE A 45 5.117 -0.059 -5.207 1.00 0.00 N ATOM 470 CA PHE A 45 5.910 0.992 -5.851 1.00 0.00 C ATOM 471 C PHE A 45 5.982 2.281 -5.018 1.00 0.00 C ATOM 472 O PHE A 45 6.304 3.347 -5.546 1.00 0.00 O ATOM 473 CB PHE A 45 5.388 1.288 -7.268 1.00 0.00 C ATOM 474 CG PHE A 45 3.893 1.189 -7.426 1.00 0.00 C ATOM 475 CD1 PHE A 45 3.263 -0.046 -7.427 1.00 0.00 C ATOM 476 CD2 PHE A 45 3.122 2.328 -7.572 1.00 0.00 C ATOM 477 CE1 PHE A 45 1.894 -0.141 -7.571 1.00 0.00 C ATOM 478 CE2 PHE A 45 1.751 2.238 -7.715 1.00 0.00 C ATOM 479 CZ PHE A 45 1.137 1.002 -7.714 1.00 0.00 C ATOM 0 H PHE A 45 4.124 0.155 -5.117 1.00 0.00 H new ATOM 0 HA PHE A 45 6.928 0.608 -5.925 1.00 0.00 H new ATOM 0 HB2 PHE A 45 5.703 2.292 -7.554 1.00 0.00 H new ATOM 0 HB3 PHE A 45 5.859 0.595 -7.965 1.00 0.00 H new ATOM 0 HD1 PHE A 45 3.851 -0.945 -7.314 1.00 0.00 H new ATOM 0 HD2 PHE A 45 3.597 3.298 -7.574 1.00 0.00 H new ATOM 0 HE1 PHE A 45 1.416 -1.110 -7.572 1.00 0.00 H new ATOM 0 HE2 PHE A 45 1.160 3.135 -7.828 1.00 0.00 H new ATOM 0 HZ PHE A 45 0.065 0.930 -7.825 1.00 0.00 H new ATOM 489 N TYR A 46 5.718 2.175 -3.712 1.00 0.00 N ATOM 490 CA TYR A 46 5.793 3.328 -2.812 1.00 0.00 C ATOM 491 C TYR A 46 6.450 2.935 -1.490 1.00 0.00 C ATOM 492 O TYR A 46 7.557 3.382 -1.185 1.00 0.00 O ATOM 493 CB TYR A 46 4.409 3.932 -2.544 1.00 0.00 C ATOM 494 CG TYR A 46 3.876 4.795 -3.669 1.00 0.00 C ATOM 495 CD1 TYR A 46 3.423 4.236 -4.857 1.00 0.00 C ATOM 496 CD2 TYR A 46 3.826 6.178 -3.536 1.00 0.00 C ATOM 497 CE1 TYR A 46 2.936 5.030 -5.878 1.00 0.00 C ATOM 498 CE2 TYR A 46 3.340 6.977 -4.552 1.00 0.00 C ATOM 499 CZ TYR A 46 2.896 6.398 -5.720 1.00 0.00 C ATOM 500 OH TYR A 46 2.410 7.191 -6.734 1.00 0.00 O ATOM 0 H TYR A 46 5.451 1.303 -3.256 1.00 0.00 H new ATOM 0 HA TYR A 46 6.402 4.085 -3.307 1.00 0.00 H new ATOM 0 HB2 TYR A 46 3.703 3.123 -2.357 1.00 0.00 H new ATOM 0 HB3 TYR A 46 4.457 4.530 -1.634 1.00 0.00 H new ATOM 0 HD1 TYR A 46 3.452 3.164 -4.985 1.00 0.00 H new ATOM 0 HD2 TYR A 46 4.174 6.636 -2.622 1.00 0.00 H new ATOM 0 HE1 TYR A 46 2.588 4.580 -6.796 1.00 0.00 H new ATOM 0 HE2 TYR A 46 3.308 8.050 -4.431 1.00 0.00 H new ATOM 0 HH TYR A 46 2.960 7.999 -6.810 1.00 0.00 H new ATOM 510 N GLY A 47 5.762 2.094 -0.713 1.00 0.00 N ATOM 511 CA GLY A 47 6.291 1.649 0.565 1.00 0.00 C ATOM 512 C GLY A 47 5.601 2.310 1.745 1.00 0.00 C ATOM 513 O GLY A 47 4.493 1.916 2.113 1.00 0.00 O ATOM 0 H GLY A 47 4.846 1.714 -0.950 1.00 0.00 H new ATOM 0 HA2 GLY A 47 6.180 0.567 0.643 1.00 0.00 H new ATOM 0 HA3 GLY A 47 7.359 1.864 0.607 1.00 0.00 H new ATOM 517 N PRO A 48 6.236 3.327 2.365 1.00 0.00 N ATOM 518 CA PRO A 48 5.663 4.038 3.516 1.00 0.00 C ATOM 519 C PRO A 48 4.423 4.847 3.141 1.00 0.00 C ATOM 520 O PRO A 48 4.385 5.492 2.091 1.00 0.00 O ATOM 521 CB PRO A 48 6.795 4.967 3.967 1.00 0.00 C ATOM 522 CG PRO A 48 7.645 5.150 2.758 1.00 0.00 C ATOM 523 CD PRO A 48 7.560 3.860 1.992 1.00 0.00 C ATOM 0 HA PRO A 48 5.328 3.349 4.292 1.00 0.00 H new ATOM 0 HB2 PRO A 48 6.405 5.920 4.324 1.00 0.00 H new ATOM 0 HB3 PRO A 48 7.363 4.528 4.787 1.00 0.00 H new ATOM 0 HG2 PRO A 48 7.291 5.986 2.155 1.00 0.00 H new ATOM 0 HG3 PRO A 48 8.675 5.372 3.036 1.00 0.00 H new ATOM 0 HD2 PRO A 48 7.638 4.025 0.917 1.00 0.00 H new ATOM 0 HD3 PRO A 48 8.361 3.175 2.269 1.00 0.00 H new ATOM 531 N VAL A 49 3.410 4.804 4.007 1.00 0.00 N ATOM 532 CA VAL A 49 2.162 5.529 3.770 1.00 0.00 C ATOM 533 C VAL A 49 1.667 6.227 5.039 1.00 0.00 C ATOM 534 O VAL A 49 1.857 5.668 6.142 1.00 0.00 O ATOM 535 CB VAL A 49 1.057 4.590 3.237 1.00 0.00 C ATOM 536 CG1 VAL A 49 1.457 4.000 1.892 1.00 0.00 C ATOM 537 CG2 VAL A 49 0.750 3.486 4.241 1.00 0.00 C ATOM 538 OXT VAL A 49 1.091 7.328 4.917 1.00 0.00 O ATOM 0 H VAL A 49 3.430 4.275 4.879 1.00 0.00 H new ATOM 0 HA VAL A 49 2.379 6.285 3.015 1.00 0.00 H new ATOM 0 HB VAL A 49 0.151 5.179 3.096 1.00 0.00 H new ATOM 0 HG11 VAL A 49 0.666 3.342 1.534 1.00 0.00 H new ATOM 0 HG12 VAL A 49 1.613 4.805 1.173 1.00 0.00 H new ATOM 0 HG13 VAL A 49 2.380 3.431 2.004 1.00 0.00 H new ATOM 0 HG21 VAL A 49 -0.031 2.838 3.842 1.00 0.00 H new ATOM 0 HG22 VAL A 49 1.650 2.899 4.423 1.00 0.00 H new ATOM 0 HG23 VAL A 49 0.411 3.930 5.177 1.00 0.00 H new