USER MOD reduce.3.24.130724 H: found=0, std=0, add=228, rem=0, adj=4 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= -0.867 K(o=-0.7,f=-5.7!) USER MOD Set 1.2: A 46 TYR OH : rot 12:sc= 0.164 USER MOD Single : A 19 LYS NZ :NH3+ 178:sc= -0.832 (180deg=-0.848) USER MOD Single : A 35 HIS : no HE2:sc= -2.78 K(o=-2.8,f=-1.1) USER MOD Single : A 39 GLN : amide:sc= -1.94 K(o=-1.9,f=-4.9!) USER MOD Single : A 42 TYR OH : rot 89:sc= -0.254 USER MOD ----------------------------------------------------------------- ATOM 37 N PRO A 18 7.278 3.229 3.180 1.00 0.00 N ATOM 38 CA PRO A 18 6.262 4.280 3.304 1.00 0.00 C ATOM 39 C PRO A 18 6.437 5.373 2.250 1.00 0.00 C ATOM 40 O PRO A 18 7.349 6.198 2.342 1.00 0.00 O ATOM 41 CB PRO A 18 6.496 4.835 4.711 1.00 0.00 C ATOM 42 CG PRO A 18 7.937 4.573 4.985 1.00 0.00 C ATOM 43 CD PRO A 18 8.274 3.294 4.268 1.00 0.00 C ATOM 0 HA PRO A 18 5.252 3.900 3.151 1.00 0.00 H new ATOM 0 HB2 PRO A 18 6.271 5.900 4.759 1.00 0.00 H new ATOM 0 HB3 PRO A 18 5.857 4.341 5.443 1.00 0.00 H new ATOM 0 HG2 PRO A 18 8.557 5.395 4.627 1.00 0.00 H new ATOM 0 HG3 PRO A 18 8.119 4.479 6.056 1.00 0.00 H new ATOM 0 HD2 PRO A 18 9.292 3.310 3.878 1.00 0.00 H new ATOM 0 HD3 PRO A 18 8.200 2.432 4.931 1.00 0.00 H new ATOM 51 N LYS A 19 5.566 5.361 1.242 1.00 0.00 N ATOM 52 CA LYS A 19 5.627 6.341 0.158 1.00 0.00 C ATOM 53 C LYS A 19 4.259 6.533 -0.508 1.00 0.00 C ATOM 54 O LYS A 19 4.154 6.578 -1.737 1.00 0.00 O ATOM 55 CB LYS A 19 6.677 5.913 -0.880 1.00 0.00 C ATOM 56 CG LYS A 19 6.673 4.420 -1.196 1.00 0.00 C ATOM 57 CD LYS A 19 5.307 3.937 -1.663 1.00 0.00 C ATOM 58 CE LYS A 19 5.304 2.442 -1.941 1.00 0.00 C ATOM 59 NZ LYS A 19 6.260 2.067 -3.020 1.00 0.00 N ATOM 0 H LYS A 19 4.809 4.683 1.153 1.00 0.00 H new ATOM 0 HA LYS A 19 5.919 7.300 0.587 1.00 0.00 H new ATOM 0 HB2 LYS A 19 6.507 6.468 -1.802 1.00 0.00 H new ATOM 0 HB3 LYS A 19 7.666 6.193 -0.517 1.00 0.00 H new ATOM 0 HG2 LYS A 19 7.414 4.211 -1.968 1.00 0.00 H new ATOM 0 HG3 LYS A 19 6.971 3.861 -0.309 1.00 0.00 H new ATOM 0 HD2 LYS A 19 4.560 4.167 -0.903 1.00 0.00 H new ATOM 0 HD3 LYS A 19 5.020 4.476 -2.566 1.00 0.00 H new ATOM 0 HE2 LYS A 19 5.560 1.904 -1.028 1.00 0.00 H new ATOM 0 HE3 LYS A 19 4.299 2.129 -2.224 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 6.248 1.035 -3.151 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 5.982 2.532 -3.908 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 7.219 2.371 -2.756 1.00 0.00 H new ATOM 73 N ARG A 20 3.213 6.655 0.310 1.00 0.00 N ATOM 74 CA ARG A 20 1.857 6.848 -0.204 1.00 0.00 C ATOM 75 C ARG A 20 1.512 8.334 -0.351 1.00 0.00 C ATOM 76 O ARG A 20 0.366 8.735 -0.135 1.00 0.00 O ATOM 77 CB ARG A 20 0.837 6.162 0.707 1.00 0.00 C ATOM 78 CG ARG A 20 0.952 4.647 0.724 1.00 0.00 C ATOM 79 CD ARG A 20 -0.065 4.027 1.670 1.00 0.00 C ATOM 80 NE ARG A 20 0.053 2.570 1.737 1.00 0.00 N ATOM 81 CZ ARG A 20 1.101 1.921 2.253 1.00 0.00 C ATOM 82 NH1 ARG A 20 2.127 2.591 2.776 1.00 0.00 N ATOM 83 NH2 ARG A 20 1.118 0.593 2.255 1.00 0.00 N ATOM 0 H ARG A 20 3.278 6.624 1.327 1.00 0.00 H new ATOM 0 HA ARG A 20 1.816 6.395 -1.194 1.00 0.00 H new ATOM 0 HB2 ARG A 20 0.960 6.538 1.723 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -0.167 6.437 0.385 1.00 0.00 H new ATOM 0 HG2 ARG A 20 0.801 4.257 -0.283 1.00 0.00 H new ATOM 0 HG3 ARG A 20 1.958 4.360 1.029 1.00 0.00 H new ATOM 0 HD2 ARG A 20 0.068 4.446 2.667 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -1.070 4.293 1.344 1.00 0.00 H new ATOM 0 HE ARG A 20 -0.716 2.013 1.365 1.00 0.00 H new ATOM 0 HH11 ARG A 20 2.118 3.611 2.786 1.00 0.00 H new ATOM 0 HH12 ARG A 20 2.921 2.084 3.167 1.00 0.00 H new ATOM 0 HH21 ARG A 20 0.333 0.072 1.864 1.00 0.00 H new ATOM 0 HH22 ARG A 20 1.916 0.094 2.648 1.00 0.00 H new ATOM 114 N VAL A 22 1.399 10.038 -3.123 1.00 0.00 N ATOM 115 CA VAL A 22 0.486 10.126 -4.257 1.00 0.00 C ATOM 116 C VAL A 22 -0.626 9.086 -4.125 1.00 0.00 C ATOM 117 O VAL A 22 -1.781 9.360 -4.452 1.00 0.00 O ATOM 118 CB VAL A 22 1.223 9.908 -5.596 1.00 0.00 C ATOM 119 CG1 VAL A 22 0.285 10.138 -6.772 1.00 0.00 C ATOM 120 CG2 VAL A 22 2.443 10.813 -5.692 1.00 0.00 C ATOM 0 HA VAL A 22 0.059 11.129 -4.253 1.00 0.00 H new ATOM 0 HB VAL A 22 1.564 8.873 -5.633 1.00 0.00 H new ATOM 0 HG11 VAL A 22 0.826 9.979 -7.705 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -0.550 9.440 -6.713 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -0.093 11.160 -6.741 1.00 0.00 H new ATOM 0 HG21 VAL A 22 2.948 10.643 -6.643 1.00 0.00 H new ATOM 0 HG22 VAL A 22 2.129 11.855 -5.628 1.00 0.00 H new ATOM 0 HG23 VAL A 22 3.127 10.590 -4.873 1.00 0.00 H new ATOM 130 N CYS A 23 -0.260 7.892 -3.642 1.00 0.00 N ATOM 131 CA CYS A 23 -1.212 6.795 -3.459 1.00 0.00 C ATOM 132 C CYS A 23 -2.455 7.252 -2.694 1.00 0.00 C ATOM 133 O CYS A 23 -3.575 6.909 -3.068 1.00 0.00 O ATOM 134 CB CYS A 23 -0.542 5.632 -2.719 1.00 0.00 C ATOM 135 SG CYS A 23 -1.604 4.167 -2.509 1.00 0.00 S ATOM 0 H CYS A 23 0.696 7.663 -3.370 1.00 0.00 H new ATOM 0 HA CYS A 23 -1.528 6.462 -4.447 1.00 0.00 H new ATOM 0 HB2 CYS A 23 0.357 5.340 -3.263 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -0.222 5.978 -1.736 1.00 0.00 H new ATOM 157 N LEU A 25 -4.019 9.948 -2.689 1.00 0.00 N ATOM 158 CA LEU A 25 -4.949 10.627 -3.591 1.00 0.00 C ATOM 159 C LEU A 25 -5.773 9.621 -4.398 1.00 0.00 C ATOM 160 O LEU A 25 -7.003 9.620 -4.322 1.00 0.00 O ATOM 161 CB LEU A 25 -4.180 11.569 -4.532 1.00 0.00 C ATOM 162 CG LEU A 25 -5.040 12.457 -5.443 1.00 0.00 C ATOM 163 CD1 LEU A 25 -5.765 11.625 -6.492 1.00 0.00 C ATOM 164 CD2 LEU A 25 -6.033 13.264 -4.619 1.00 0.00 C ATOM 0 HA LEU A 25 -5.640 11.215 -2.987 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -3.541 12.213 -3.927 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -3.523 10.967 -5.160 1.00 0.00 H new ATOM 0 HG LEU A 25 -4.378 13.150 -5.962 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -6.366 12.279 -7.123 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -5.035 11.098 -7.107 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -6.413 10.901 -5.998 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -6.634 13.887 -5.281 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -6.685 12.586 -4.069 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -5.492 13.898 -3.916 1.00 0.00 H new ATOM 176 N ASN A 26 -5.093 8.773 -5.173 1.00 0.00 N ATOM 177 CA ASN A 26 -5.774 7.772 -5.996 1.00 0.00 C ATOM 178 C ASN A 26 -6.205 6.562 -5.162 1.00 0.00 C ATOM 179 O ASN A 26 -5.370 5.859 -4.590 1.00 0.00 O ATOM 180 CB ASN A 26 -4.880 7.326 -7.161 1.00 0.00 C ATOM 181 CG ASN A 26 -3.528 6.807 -6.706 1.00 0.00 C ATOM 182 OD1 ASN A 26 -2.737 7.539 -6.117 1.00 0.00 O ATOM 183 ND2 ASN A 26 -3.255 5.537 -6.977 1.00 0.00 N ATOM 0 H ASN A 26 -4.076 8.759 -5.248 1.00 0.00 H new ATOM 0 HA ASN A 26 -6.672 8.237 -6.403 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -5.391 6.546 -7.726 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -4.731 8.166 -7.840 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -2.361 5.136 -6.694 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -3.939 4.962 -7.468 1.00 0.00 H new ATOM 190 N PRO A 27 -7.527 6.305 -5.083 1.00 0.00 N ATOM 191 CA PRO A 27 -8.078 5.177 -4.313 1.00 0.00 C ATOM 192 C PRO A 27 -7.681 3.801 -4.865 1.00 0.00 C ATOM 193 O PRO A 27 -7.920 2.782 -4.216 1.00 0.00 O ATOM 194 CB PRO A 27 -9.594 5.377 -4.419 1.00 0.00 C ATOM 195 CG PRO A 27 -9.789 6.199 -5.645 1.00 0.00 C ATOM 196 CD PRO A 27 -8.587 7.094 -5.735 1.00 0.00 C ATOM 0 HA PRO A 27 -7.696 5.177 -3.292 1.00 0.00 H new ATOM 0 HB2 PRO A 27 -10.114 4.422 -4.497 1.00 0.00 H new ATOM 0 HB3 PRO A 27 -9.988 5.883 -3.538 1.00 0.00 H new ATOM 0 HG2 PRO A 27 -9.873 5.568 -6.529 1.00 0.00 H new ATOM 0 HG3 PRO A 27 -10.707 6.783 -5.582 1.00 0.00 H new ATOM 0 HD2 PRO A 27 -8.336 7.327 -6.770 1.00 0.00 H new ATOM 0 HD3 PRO A 27 -8.753 8.043 -5.225 1.00 0.00 H new ATOM 204 N ASP A 28 -7.079 3.771 -6.058 1.00 0.00 N ATOM 205 CA ASP A 28 -6.657 2.513 -6.680 1.00 0.00 C ATOM 206 C ASP A 28 -5.829 1.665 -5.710 1.00 0.00 C ATOM 207 O ASP A 28 -6.046 0.458 -5.591 1.00 0.00 O ATOM 208 CB ASP A 28 -5.847 2.785 -7.953 1.00 0.00 C ATOM 209 CG ASP A 28 -6.634 3.546 -9.006 1.00 0.00 C ATOM 210 OD1 ASP A 28 -7.009 4.711 -8.746 1.00 0.00 O ATOM 211 OD2 ASP A 28 -6.875 2.978 -10.091 1.00 0.00 O ATOM 0 H ASP A 28 -6.873 4.603 -6.611 1.00 0.00 H new ATOM 0 HA ASP A 28 -7.557 1.957 -6.942 1.00 0.00 H new ATOM 0 HB2 ASP A 28 -4.954 3.353 -7.694 1.00 0.00 H new ATOM 0 HB3 ASP A 28 -5.511 1.837 -8.373 1.00 0.00 H new ATOM 216 N CYS A 29 -4.883 2.307 -5.020 1.00 0.00 N ATOM 217 CA CYS A 29 -4.023 1.616 -4.058 1.00 0.00 C ATOM 218 C CYS A 29 -4.376 1.988 -2.615 1.00 0.00 C ATOM 219 O CYS A 29 -4.346 1.135 -1.727 1.00 0.00 O ATOM 220 CB CYS A 29 -2.549 1.931 -4.336 1.00 0.00 C ATOM 221 SG CYS A 29 -2.163 3.711 -4.404 1.00 0.00 S ATOM 0 H CYS A 29 -4.694 3.305 -5.110 1.00 0.00 H new ATOM 0 HA CYS A 29 -4.190 0.546 -4.179 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -1.938 1.468 -3.561 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -2.264 1.473 -5.283 1.00 0.00 H new ATOM 226 N ASP A 30 -4.706 3.263 -2.386 1.00 0.00 N ATOM 227 CA ASP A 30 -5.058 3.740 -1.047 1.00 0.00 C ATOM 228 C ASP A 30 -6.365 3.114 -0.560 1.00 0.00 C ATOM 229 O ASP A 30 -6.436 2.602 0.559 1.00 0.00 O ATOM 230 CB ASP A 30 -5.171 5.268 -1.041 1.00 0.00 C ATOM 231 CG ASP A 30 -5.572 5.823 0.313 1.00 0.00 C ATOM 232 OD1 ASP A 30 -4.850 5.564 1.300 1.00 0.00 O ATOM 233 OD2 ASP A 30 -6.606 6.518 0.386 1.00 0.00 O ATOM 0 H ASP A 30 -4.736 3.981 -3.110 1.00 0.00 H new ATOM 0 HA ASP A 30 -4.264 3.438 -0.364 1.00 0.00 H new ATOM 0 HB2 ASP A 30 -4.215 5.700 -1.337 1.00 0.00 H new ATOM 0 HB3 ASP A 30 -5.904 5.576 -1.786 1.00 0.00 H new ATOM 238 N GLU A 31 -7.394 3.155 -1.407 1.00 0.00 N ATOM 239 CA GLU A 31 -8.699 2.590 -1.066 1.00 0.00 C ATOM 240 C GLU A 31 -8.739 1.072 -1.306 1.00 0.00 C ATOM 241 O GLU A 31 -9.792 0.447 -1.166 1.00 0.00 O ATOM 242 CB GLU A 31 -9.797 3.287 -1.877 1.00 0.00 C ATOM 243 CG GLU A 31 -11.213 2.943 -1.434 1.00 0.00 C ATOM 244 CD GLU A 31 -12.272 3.650 -2.259 1.00 0.00 C ATOM 245 OE1 GLU A 31 -12.294 4.900 -2.256 1.00 0.00 O ATOM 246 OE2 GLU A 31 -13.079 2.954 -2.910 1.00 0.00 O ATOM 0 H GLU A 31 -7.348 3.574 -2.336 1.00 0.00 H new ATOM 0 HA GLU A 31 -8.873 2.759 -0.003 1.00 0.00 H new ATOM 0 HB2 GLU A 31 -9.657 4.366 -1.805 1.00 0.00 H new ATOM 0 HB3 GLU A 31 -9.682 3.020 -2.928 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -11.361 1.866 -1.507 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -11.336 3.211 -0.385 1.00 0.00 H new ATOM 253 N LEU A 32 -7.590 0.476 -1.657 1.00 0.00 N ATOM 254 CA LEU A 32 -7.513 -0.965 -1.899 1.00 0.00 C ATOM 255 C LEU A 32 -7.925 -1.756 -0.651 1.00 0.00 C ATOM 256 O LEU A 32 -8.401 -2.888 -0.759 1.00 0.00 O ATOM 257 CB LEU A 32 -6.096 -1.361 -2.330 1.00 0.00 C ATOM 258 CG LEU A 32 -5.939 -2.805 -2.813 1.00 0.00 C ATOM 259 CD1 LEU A 32 -6.839 -3.068 -4.011 1.00 0.00 C ATOM 260 CD2 LEU A 32 -4.487 -3.098 -3.164 1.00 0.00 C ATOM 0 H LEU A 32 -6.706 0.971 -1.778 1.00 0.00 H new ATOM 0 HA LEU A 32 -8.208 -1.208 -2.703 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -5.776 -0.691 -3.128 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -5.420 -1.201 -1.490 1.00 0.00 H new ATOM 0 HG LEU A 32 -6.238 -3.471 -2.004 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -6.714 -4.099 -4.341 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -7.878 -2.901 -3.729 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -6.570 -2.393 -4.823 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -4.396 -4.129 -3.505 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -4.161 -2.424 -3.956 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -3.863 -2.951 -2.283 1.00 0.00 H new ATOM 272 N ALA A 33 -7.753 -1.146 0.530 1.00 0.00 N ATOM 273 CA ALA A 33 -8.119 -1.784 1.798 1.00 0.00 C ATOM 274 C ALA A 33 -9.603 -2.162 1.841 1.00 0.00 C ATOM 275 O ALA A 33 -10.008 -2.998 2.651 1.00 0.00 O ATOM 276 CB ALA A 33 -7.775 -0.869 2.965 1.00 0.00 C ATOM 0 H ALA A 33 -7.362 -0.210 0.631 1.00 0.00 H new ATOM 0 HA ALA A 33 -7.543 -2.706 1.880 1.00 0.00 H new ATOM 0 HB1 ALA A 33 -8.052 -1.354 3.901 1.00 0.00 H new ATOM 0 HB2 ALA A 33 -6.704 -0.665 2.964 1.00 0.00 H new ATOM 0 HB3 ALA A 33 -8.323 0.068 2.866 1.00 0.00 H new ATOM 282 N ASP A 34 -10.404 -1.540 0.969 1.00 0.00 N ATOM 283 CA ASP A 34 -11.841 -1.802 0.899 1.00 0.00 C ATOM 284 C ASP A 34 -12.142 -3.306 0.901 1.00 0.00 C ATOM 285 O ASP A 34 -13.042 -3.757 1.611 1.00 0.00 O ATOM 286 CB ASP A 34 -12.428 -1.150 -0.362 1.00 0.00 C ATOM 287 CG ASP A 34 -13.951 -1.170 -0.414 1.00 0.00 C ATOM 288 OD1 ASP A 34 -14.589 -1.605 0.571 1.00 0.00 O ATOM 289 OD2 ASP A 34 -14.508 -0.735 -1.444 1.00 0.00 O ATOM 0 H ASP A 34 -10.075 -0.846 0.298 1.00 0.00 H new ATOM 0 HA ASP A 34 -12.305 -1.369 1.785 1.00 0.00 H new ATOM 0 HB2 ASP A 34 -12.086 -0.117 -0.418 1.00 0.00 H new ATOM 0 HB3 ASP A 34 -12.037 -1.663 -1.240 1.00 0.00 H new ATOM 294 N HIS A 35 -11.397 -4.078 0.101 1.00 0.00 N ATOM 295 CA HIS A 35 -11.620 -5.524 0.025 1.00 0.00 C ATOM 296 C HIS A 35 -10.361 -6.358 0.316 1.00 0.00 C ATOM 297 O HIS A 35 -10.476 -7.555 0.586 1.00 0.00 O ATOM 298 CB HIS A 35 -12.207 -5.913 -1.341 1.00 0.00 C ATOM 299 CG HIS A 35 -11.331 -5.605 -2.523 1.00 0.00 C ATOM 300 ND1 HIS A 35 -11.676 -5.944 -3.814 1.00 0.00 N ATOM 301 CD2 HIS A 35 -10.126 -4.991 -2.612 1.00 0.00 C ATOM 302 CE1 HIS A 35 -10.724 -5.555 -4.641 1.00 0.00 C ATOM 303 NE2 HIS A 35 -9.772 -4.974 -3.938 1.00 0.00 N ATOM 0 H HIS A 35 -10.645 -3.731 -0.494 1.00 0.00 H new ATOM 0 HA HIS A 35 -12.336 -5.757 0.813 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -12.421 -6.982 -1.336 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -13.159 -5.398 -1.470 1.00 0.00 H new ATOM 0 HD1 HIS A 35 -12.535 -6.422 -4.088 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -9.551 -4.589 -1.791 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -10.725 -5.690 -5.713 1.00 0.00 H new ATOM 312 N ILE A 36 -9.167 -5.752 0.263 1.00 0.00 N ATOM 313 CA ILE A 36 -7.934 -6.502 0.528 1.00 0.00 C ATOM 314 C ILE A 36 -6.911 -5.688 1.330 1.00 0.00 C ATOM 315 O ILE A 36 -6.443 -6.142 2.375 1.00 0.00 O ATOM 316 CB ILE A 36 -7.283 -7.031 -0.777 1.00 0.00 C ATOM 317 CG1 ILE A 36 -6.909 -5.882 -1.723 1.00 0.00 C ATOM 318 CG2 ILE A 36 -8.216 -8.014 -1.473 1.00 0.00 C ATOM 319 CD1 ILE A 36 -6.341 -6.344 -3.048 1.00 0.00 C ATOM 0 H ILE A 36 -9.030 -4.765 0.044 1.00 0.00 H new ATOM 0 HA ILE A 36 -8.234 -7.356 1.136 1.00 0.00 H new ATOM 0 HB ILE A 36 -6.363 -7.550 -0.506 1.00 0.00 H new ATOM 0 HG12 ILE A 36 -7.794 -5.274 -1.910 1.00 0.00 H new ATOM 0 HG13 ILE A 36 -6.180 -5.240 -1.229 1.00 0.00 H new ATOM 0 HG21 ILE A 36 -7.746 -8.377 -2.387 1.00 0.00 H new ATOM 0 HG22 ILE A 36 -8.418 -8.855 -0.810 1.00 0.00 H new ATOM 0 HG23 ILE A 36 -9.152 -7.514 -1.720 1.00 0.00 H new ATOM 0 HD11 ILE A 36 -6.100 -5.477 -3.663 1.00 0.00 H new ATOM 0 HD12 ILE A 36 -5.437 -6.927 -2.873 1.00 0.00 H new ATOM 0 HD13 ILE A 36 -7.076 -6.962 -3.564 1.00 0.00 H new ATOM 331 N GLY A 37 -6.567 -4.493 0.847 1.00 0.00 N ATOM 332 CA GLY A 37 -5.602 -3.655 1.544 1.00 0.00 C ATOM 333 C GLY A 37 -4.174 -4.147 1.397 1.00 0.00 C ATOM 334 O GLY A 37 -3.514 -4.450 2.391 1.00 0.00 O ATOM 0 H GLY A 37 -6.939 -4.091 -0.013 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -5.671 -2.636 1.162 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -5.860 -3.616 2.602 1.00 0.00 H new ATOM 338 N PHE A 38 -3.696 -4.221 0.154 1.00 0.00 N ATOM 339 CA PHE A 38 -2.335 -4.675 -0.124 1.00 0.00 C ATOM 340 C PHE A 38 -1.574 -3.655 -0.969 1.00 0.00 C ATOM 341 O PHE A 38 -2.123 -2.628 -1.371 1.00 0.00 O ATOM 342 CB PHE A 38 -2.350 -6.026 -0.853 1.00 0.00 C ATOM 343 CG PHE A 38 -2.836 -7.177 -0.019 1.00 0.00 C ATOM 344 CD1 PHE A 38 -4.141 -7.219 0.440 1.00 0.00 C ATOM 345 CD2 PHE A 38 -1.983 -8.219 0.302 1.00 0.00 C ATOM 346 CE1 PHE A 38 -4.588 -8.280 1.202 1.00 0.00 C ATOM 347 CE2 PHE A 38 -2.423 -9.283 1.065 1.00 0.00 C ATOM 348 CZ PHE A 38 -3.728 -9.314 1.516 1.00 0.00 C ATOM 0 H PHE A 38 -4.233 -3.972 -0.677 1.00 0.00 H new ATOM 0 HA PHE A 38 -1.828 -4.788 0.834 1.00 0.00 H new ATOM 0 HB2 PHE A 38 -2.983 -5.941 -1.737 1.00 0.00 H new ATOM 0 HB3 PHE A 38 -1.342 -6.247 -1.203 1.00 0.00 H new ATOM 0 HD1 PHE A 38 -4.818 -6.412 0.199 1.00 0.00 H new ATOM 0 HD2 PHE A 38 -0.962 -8.200 -0.048 1.00 0.00 H new ATOM 0 HE1 PHE A 38 -5.609 -8.301 1.552 1.00 0.00 H new ATOM 0 HE2 PHE A 38 -1.747 -10.090 1.309 1.00 0.00 H new ATOM 0 HZ PHE A 38 -4.075 -10.145 2.113 1.00 0.00 H new ATOM 358 N GLN A 39 -0.309 -3.964 -1.251 1.00 0.00 N ATOM 359 CA GLN A 39 0.536 -3.098 -2.072 1.00 0.00 C ATOM 360 C GLN A 39 0.732 -3.685 -3.474 1.00 0.00 C ATOM 361 O GLN A 39 1.599 -3.239 -4.229 1.00 0.00 O ATOM 362 CB GLN A 39 1.890 -2.851 -1.388 1.00 0.00 C ATOM 363 CG GLN A 39 2.561 -4.096 -0.811 1.00 0.00 C ATOM 364 CD GLN A 39 3.097 -5.051 -1.864 1.00 0.00 C ATOM 365 OE1 GLN A 39 2.338 -5.679 -2.600 1.00 0.00 O ATOM 366 NE2 GLN A 39 4.419 -5.171 -1.935 1.00 0.00 N ATOM 0 H GLN A 39 0.155 -4.811 -0.922 1.00 0.00 H new ATOM 0 HA GLN A 39 0.029 -2.139 -2.180 1.00 0.00 H new ATOM 0 HB2 GLN A 39 2.567 -2.394 -2.110 1.00 0.00 H new ATOM 0 HB3 GLN A 39 1.747 -2.129 -0.584 1.00 0.00 H new ATOM 0 HG2 GLN A 39 3.382 -3.787 -0.163 1.00 0.00 H new ATOM 0 HG3 GLN A 39 1.843 -4.626 -0.185 1.00 0.00 H new ATOM 0 HE21 GLN A 39 5.015 -4.632 -1.306 1.00 0.00 H new ATOM 0 HE22 GLN A 39 4.838 -5.802 -2.618 1.00 0.00 H new ATOM 375 N GLU A 40 -0.089 -4.686 -3.817 1.00 0.00 N ATOM 376 CA GLU A 40 -0.022 -5.336 -5.123 1.00 0.00 C ATOM 377 C GLU A 40 -0.559 -4.422 -6.224 1.00 0.00 C ATOM 378 O GLU A 40 -0.134 -4.516 -7.374 1.00 0.00 O ATOM 379 CB GLU A 40 -0.809 -6.652 -5.103 1.00 0.00 C ATOM 380 CG GLU A 40 -2.284 -6.482 -4.764 1.00 0.00 C ATOM 381 CD GLU A 40 -3.024 -7.804 -4.679 1.00 0.00 C ATOM 382 OE1 GLU A 40 -3.095 -8.514 -5.705 1.00 0.00 O ATOM 383 OE2 GLU A 40 -3.532 -8.129 -3.585 1.00 0.00 O ATOM 0 H GLU A 40 -0.810 -5.062 -3.201 1.00 0.00 H new ATOM 0 HA GLU A 40 1.025 -5.549 -5.338 1.00 0.00 H new ATOM 0 HB2 GLU A 40 -0.723 -7.131 -6.079 1.00 0.00 H new ATOM 0 HB3 GLU A 40 -0.354 -7.325 -4.376 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -2.375 -5.958 -3.813 1.00 0.00 H new ATOM 0 HG3 GLU A 40 -2.756 -5.855 -5.520 1.00 0.00 H new ATOM 390 N ALA A 41 -1.493 -3.538 -5.864 1.00 0.00 N ATOM 391 CA ALA A 41 -2.081 -2.608 -6.823 1.00 0.00 C ATOM 392 C ALA A 41 -1.140 -1.439 -7.103 1.00 0.00 C ATOM 393 O ALA A 41 -0.850 -1.135 -8.258 1.00 0.00 O ATOM 394 CB ALA A 41 -3.422 -2.100 -6.313 1.00 0.00 C ATOM 0 H ALA A 41 -1.856 -3.449 -4.915 1.00 0.00 H new ATOM 0 HA ALA A 41 -2.241 -3.143 -7.759 1.00 0.00 H new ATOM 0 HB1 ALA A 41 -3.849 -1.407 -7.039 1.00 0.00 H new ATOM 0 HB2 ALA A 41 -4.100 -2.942 -6.172 1.00 0.00 H new ATOM 0 HB3 ALA A 41 -3.279 -1.587 -5.362 1.00 0.00 H new ATOM 400 N TYR A 42 -0.667 -0.790 -6.035 1.00 0.00 N ATOM 401 CA TYR A 42 0.245 0.353 -6.147 1.00 0.00 C ATOM 402 C TYR A 42 1.344 0.108 -7.186 1.00 0.00 C ATOM 403 O TYR A 42 1.579 0.947 -8.053 1.00 0.00 O ATOM 404 CB TYR A 42 0.867 0.656 -4.775 1.00 0.00 C ATOM 405 CG TYR A 42 1.873 1.790 -4.774 1.00 0.00 C ATOM 406 CD1 TYR A 42 3.117 1.646 -5.379 1.00 0.00 C ATOM 407 CD2 TYR A 42 1.579 3.003 -4.164 1.00 0.00 C ATOM 408 CE1 TYR A 42 4.037 2.676 -5.374 1.00 0.00 C ATOM 409 CE2 TYR A 42 2.494 4.039 -4.156 1.00 0.00 C ATOM 410 CZ TYR A 42 3.721 3.870 -4.762 1.00 0.00 C ATOM 411 OH TYR A 42 4.638 4.898 -4.755 1.00 0.00 O ATOM 0 H TYR A 42 -0.903 -1.040 -5.075 1.00 0.00 H new ATOM 0 HA TYR A 42 -0.334 1.213 -6.484 1.00 0.00 H new ATOM 0 HB2 TYR A 42 0.068 0.896 -4.074 1.00 0.00 H new ATOM 0 HB3 TYR A 42 1.355 -0.246 -4.405 1.00 0.00 H new ATOM 0 HD1 TYR A 42 3.368 0.713 -5.861 1.00 0.00 H new ATOM 0 HD2 TYR A 42 0.619 3.139 -3.688 1.00 0.00 H new ATOM 0 HE1 TYR A 42 4.999 2.547 -5.847 1.00 0.00 H new ATOM 0 HE2 TYR A 42 2.249 4.976 -3.678 1.00 0.00 H new ATOM 0 HH TYR A 42 4.523 5.444 -5.560 1.00 0.00 H new ATOM 421 N ARG A 43 2.014 -1.040 -7.086 1.00 0.00 N ATOM 422 CA ARG A 43 3.097 -1.390 -8.011 1.00 0.00 C ATOM 423 C ARG A 43 2.635 -1.410 -9.473 1.00 0.00 C ATOM 424 O ARG A 43 3.421 -1.131 -10.380 1.00 0.00 O ATOM 425 CB ARG A 43 3.696 -2.749 -7.636 1.00 0.00 C ATOM 426 CG ARG A 43 2.691 -3.889 -7.657 1.00 0.00 C ATOM 427 CD ARG A 43 3.323 -5.202 -7.226 1.00 0.00 C ATOM 428 NE ARG A 43 2.362 -6.306 -7.246 1.00 0.00 N ATOM 429 CZ ARG A 43 2.650 -7.556 -6.876 1.00 0.00 C ATOM 430 NH1 ARG A 43 3.871 -7.872 -6.452 1.00 0.00 N ATOM 431 NH2 ARG A 43 1.710 -8.494 -6.930 1.00 0.00 N ATOM 0 H ARG A 43 1.827 -1.746 -6.374 1.00 0.00 H new ATOM 0 HA ARG A 43 3.857 -0.614 -7.920 1.00 0.00 H new ATOM 0 HB2 ARG A 43 4.508 -2.980 -8.325 1.00 0.00 H new ATOM 0 HB3 ARG A 43 4.133 -2.681 -6.640 1.00 0.00 H new ATOM 0 HG2 ARG A 43 1.857 -3.652 -6.996 1.00 0.00 H new ATOM 0 HG3 ARG A 43 2.281 -3.995 -8.661 1.00 0.00 H new ATOM 0 HD2 ARG A 43 4.158 -5.436 -7.886 1.00 0.00 H new ATOM 0 HD3 ARG A 43 3.731 -5.095 -6.221 1.00 0.00 H new ATOM 0 HE ARG A 43 1.413 -6.108 -7.562 1.00 0.00 H new ATOM 0 HH11 ARG A 43 4.597 -7.156 -6.408 1.00 0.00 H new ATOM 0 HH12 ARG A 43 4.081 -8.830 -6.171 1.00 0.00 H new ATOM 0 HH21 ARG A 43 0.772 -8.258 -7.253 1.00 0.00 H new ATOM 0 HH22 ARG A 43 1.927 -9.450 -6.648 1.00 0.00 H new ATOM 445 N ARG A 44 1.366 -1.751 -9.695 1.00 0.00 N ATOM 446 CA ARG A 44 0.803 -1.821 -11.046 1.00 0.00 C ATOM 447 C ARG A 44 0.807 -0.456 -11.739 1.00 0.00 C ATOM 448 O ARG A 44 1.139 -0.360 -12.922 1.00 0.00 O ATOM 449 CB ARG A 44 -0.629 -2.364 -11.000 1.00 0.00 C ATOM 450 CG ARG A 44 -0.755 -3.685 -10.258 1.00 0.00 C ATOM 451 CD ARG A 44 -2.204 -4.140 -10.166 1.00 0.00 C ATOM 452 NE ARG A 44 -2.364 -5.294 -9.279 1.00 0.00 N ATOM 453 CZ ARG A 44 -1.857 -6.509 -9.517 1.00 0.00 C ATOM 454 NH1 ARG A 44 -1.205 -6.765 -10.649 1.00 0.00 N ATOM 455 NH2 ARG A 44 -2.017 -7.477 -8.621 1.00 0.00 N ATOM 0 H ARG A 44 0.705 -1.984 -8.954 1.00 0.00 H new ATOM 0 HA ARG A 44 1.435 -2.496 -11.622 1.00 0.00 H new ATOM 0 HB2 ARG A 44 -1.274 -1.626 -10.523 1.00 0.00 H new ATOM 0 HB3 ARG A 44 -0.993 -2.493 -12.019 1.00 0.00 H new ATOM 0 HG2 ARG A 44 -0.166 -4.447 -10.768 1.00 0.00 H new ATOM 0 HG3 ARG A 44 -0.342 -3.580 -9.255 1.00 0.00 H new ATOM 0 HD2 ARG A 44 -2.820 -3.317 -9.804 1.00 0.00 H new ATOM 0 HD3 ARG A 44 -2.567 -4.395 -11.161 1.00 0.00 H new ATOM 0 HE ARG A 44 -2.899 -5.162 -8.420 1.00 0.00 H new ATOM 0 HH11 ARG A 44 -1.087 -6.031 -11.347 1.00 0.00 H new ATOM 0 HH12 ARG A 44 -0.823 -7.696 -10.818 1.00 0.00 H new ATOM 0 HH21 ARG A 44 -2.525 -7.292 -7.756 1.00 0.00 H new ATOM 0 HH22 ARG A 44 -1.632 -8.405 -8.798 1.00 0.00 H new ATOM 469 N PHE A 45 0.429 0.593 -11.004 1.00 0.00 N ATOM 470 CA PHE A 45 0.383 1.946 -11.566 1.00 0.00 C ATOM 471 C PHE A 45 1.499 2.853 -11.023 1.00 0.00 C ATOM 472 O PHE A 45 1.403 4.079 -11.110 1.00 0.00 O ATOM 473 CB PHE A 45 -0.998 2.592 -11.341 1.00 0.00 C ATOM 474 CG PHE A 45 -1.708 2.155 -10.086 1.00 0.00 C ATOM 475 CD1 PHE A 45 -2.316 0.911 -10.014 1.00 0.00 C ATOM 476 CD2 PHE A 45 -1.764 2.986 -8.982 1.00 0.00 C ATOM 477 CE1 PHE A 45 -2.966 0.508 -8.865 1.00 0.00 C ATOM 478 CE2 PHE A 45 -2.412 2.587 -7.829 1.00 0.00 C ATOM 479 CZ PHE A 45 -3.014 1.346 -7.771 1.00 0.00 C ATOM 0 H PHE A 45 0.152 0.533 -10.024 1.00 0.00 H new ATOM 0 HA PHE A 45 0.551 1.841 -12.638 1.00 0.00 H new ATOM 0 HB2 PHE A 45 -0.876 3.675 -11.313 1.00 0.00 H new ATOM 0 HB3 PHE A 45 -1.633 2.365 -12.198 1.00 0.00 H new ATOM 0 HD1 PHE A 45 -2.281 0.250 -10.867 1.00 0.00 H new ATOM 0 HD2 PHE A 45 -1.296 3.958 -9.022 1.00 0.00 H new ATOM 0 HE1 PHE A 45 -3.437 -0.463 -8.823 1.00 0.00 H new ATOM 0 HE2 PHE A 45 -2.448 3.245 -6.974 1.00 0.00 H new ATOM 0 HZ PHE A 45 -3.521 1.032 -6.871 1.00 0.00 H new ATOM 489 N TYR A 46 2.568 2.249 -10.495 1.00 0.00 N ATOM 490 CA TYR A 46 3.710 3.008 -9.977 1.00 0.00 C ATOM 491 C TYR A 46 5.024 2.324 -10.348 1.00 0.00 C ATOM 492 O TYR A 46 5.837 2.881 -11.087 1.00 0.00 O ATOM 493 CB TYR A 46 3.638 3.176 -8.454 1.00 0.00 C ATOM 494 CG TYR A 46 2.645 4.215 -7.977 1.00 0.00 C ATOM 495 CD1 TYR A 46 1.277 3.981 -8.021 1.00 0.00 C ATOM 496 CD2 TYR A 46 3.084 5.434 -7.475 1.00 0.00 C ATOM 497 CE1 TYR A 46 0.378 4.931 -7.577 1.00 0.00 C ATOM 498 CE2 TYR A 46 2.191 6.388 -7.032 1.00 0.00 C ATOM 499 CZ TYR A 46 0.839 6.131 -7.084 1.00 0.00 C ATOM 500 OH TYR A 46 -0.055 7.077 -6.641 1.00 0.00 O ATOM 0 H TYR A 46 2.666 1.237 -10.415 1.00 0.00 H new ATOM 0 HA TYR A 46 3.670 3.996 -10.435 1.00 0.00 H new ATOM 0 HB2 TYR A 46 3.380 2.215 -8.008 1.00 0.00 H new ATOM 0 HB3 TYR A 46 4.628 3.443 -8.085 1.00 0.00 H new ATOM 0 HD1 TYR A 46 0.910 3.042 -8.408 1.00 0.00 H new ATOM 0 HD2 TYR A 46 4.144 5.638 -7.431 1.00 0.00 H new ATOM 0 HE1 TYR A 46 -0.683 4.733 -7.616 1.00 0.00 H new ATOM 0 HE2 TYR A 46 2.550 7.331 -6.647 1.00 0.00 H new ATOM 0 HH TYR A 46 -0.946 6.676 -6.566 1.00 0.00 H new ATOM 510 N GLY A 47 5.222 1.113 -9.824 1.00 0.00 N ATOM 511 CA GLY A 47 6.433 0.361 -10.099 1.00 0.00 C ATOM 512 C GLY A 47 6.611 -0.812 -9.151 1.00 0.00 C ATOM 513 O GLY A 47 6.060 -0.803 -8.049 1.00 0.00 O ATOM 0 H GLY A 47 4.559 0.640 -9.210 1.00 0.00 H new ATOM 0 HA2 GLY A 47 6.405 -0.005 -11.125 1.00 0.00 H new ATOM 0 HA3 GLY A 47 7.295 1.023 -10.020 1.00 0.00 H new ATOM 517 N PRO A 48 7.379 -1.846 -9.554 1.00 0.00 N ATOM 518 CA PRO A 48 7.620 -3.036 -8.725 1.00 0.00 C ATOM 519 C PRO A 48 8.006 -2.686 -7.286 1.00 0.00 C ATOM 520 O PRO A 48 9.134 -2.268 -7.017 1.00 0.00 O ATOM 521 CB PRO A 48 8.776 -3.733 -9.444 1.00 0.00 C ATOM 522 CG PRO A 48 8.621 -3.335 -10.871 1.00 0.00 C ATOM 523 CD PRO A 48 8.070 -1.934 -10.856 1.00 0.00 C ATOM 0 HA PRO A 48 6.727 -3.652 -8.626 1.00 0.00 H new ATOM 0 HB2 PRO A 48 9.740 -3.416 -9.046 1.00 0.00 H new ATOM 0 HB3 PRO A 48 8.722 -4.815 -9.326 1.00 0.00 H new ATOM 0 HG2 PRO A 48 9.578 -3.372 -11.392 1.00 0.00 H new ATOM 0 HG3 PRO A 48 7.947 -4.013 -11.394 1.00 0.00 H new ATOM 0 HD2 PRO A 48 8.863 -1.191 -10.940 1.00 0.00 H new ATOM 0 HD3 PRO A 48 7.384 -1.764 -11.686 1.00 0.00 H new ATOM 531 N VAL A 49 7.052 -2.857 -6.368 1.00 0.00 N ATOM 532 CA VAL A 49 7.273 -2.559 -4.952 1.00 0.00 C ATOM 533 C VAL A 49 6.671 -3.640 -4.050 1.00 0.00 C ATOM 534 O VAL A 49 7.162 -3.798 -2.912 1.00 0.00 O ATOM 535 CB VAL A 49 6.680 -1.185 -4.560 1.00 0.00 C ATOM 536 CG1 VAL A 49 7.400 -0.060 -5.289 1.00 0.00 C ATOM 537 CG2 VAL A 49 5.183 -1.138 -4.843 1.00 0.00 C ATOM 538 OXT VAL A 49 5.714 -4.317 -4.487 1.00 0.00 O ATOM 0 H VAL A 49 6.116 -3.202 -6.582 1.00 0.00 H new ATOM 0 HA VAL A 49 8.353 -2.534 -4.807 1.00 0.00 H new ATOM 0 HB VAL A 49 6.827 -1.047 -3.489 1.00 0.00 H new ATOM 0 HG11 VAL A 49 6.967 0.897 -4.999 1.00 0.00 H new ATOM 0 HG12 VAL A 49 8.458 -0.075 -5.026 1.00 0.00 H new ATOM 0 HG13 VAL A 49 7.292 -0.196 -6.365 1.00 0.00 H new ATOM 0 HG21 VAL A 49 4.789 -0.162 -4.559 1.00 0.00 H new ATOM 0 HG22 VAL A 49 5.008 -1.304 -5.906 1.00 0.00 H new ATOM 0 HG23 VAL A 49 4.679 -1.914 -4.267 1.00 0.00 H new