USER MOD reduce.3.24.130724 H: found=0, std=0, add=228, rem=0, adj=5 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 Single : A 19 LYS NZ :NH3+ -135:sc= -0.238 (180deg=-2.62!) USER MOD Single : A 26 ASN :FLIP amide:sc= -0.903 F(o=-2,f=-0.9) USER MOD Single : A 35 HIS :FLIP no HD1:sc= -1.41 F(o=-4.2!,f=-1.4) USER MOD Single : A 39 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 42 TYR OH : rot 48:sc= 1.53 USER MOD Single : A 46 TYR OH : rot 180:sc= -0.081 USER MOD ----------------------------------------------------------------- ATOM 37 N PRO A 18 5.639 3.331 2.037 1.00 0.00 N ATOM 38 CA PRO A 18 4.500 4.142 1.578 1.00 0.00 C ATOM 39 C PRO A 18 4.910 5.256 0.612 1.00 0.00 C ATOM 40 O PRO A 18 5.411 6.303 1.028 1.00 0.00 O ATOM 41 CB PRO A 18 3.924 4.734 2.872 1.00 0.00 C ATOM 42 CG PRO A 18 5.014 4.607 3.880 1.00 0.00 C ATOM 43 CD PRO A 18 5.779 3.372 3.503 1.00 0.00 C ATOM 0 HA PRO A 18 3.786 3.539 1.017 1.00 0.00 H new ATOM 0 HB2 PRO A 18 3.635 5.776 2.734 1.00 0.00 H new ATOM 0 HB3 PRO A 18 3.031 4.195 3.188 1.00 0.00 H new ATOM 0 HG2 PRO A 18 5.660 5.485 3.870 1.00 0.00 H new ATOM 0 HG3 PRO A 18 4.607 4.522 4.888 1.00 0.00 H new ATOM 0 HD2 PRO A 18 6.824 3.436 3.807 1.00 0.00 H new ATOM 0 HD3 PRO A 18 5.364 2.481 3.973 1.00 0.00 H new ATOM 51 N LYS A 19 4.683 5.019 -0.680 1.00 0.00 N ATOM 52 CA LYS A 19 5.013 5.995 -1.719 1.00 0.00 C ATOM 53 C LYS A 19 3.783 6.341 -2.566 1.00 0.00 C ATOM 54 O LYS A 19 3.914 6.759 -3.719 1.00 0.00 O ATOM 55 CB LYS A 19 6.128 5.455 -2.624 1.00 0.00 C ATOM 56 CG LYS A 19 5.758 4.169 -3.354 1.00 0.00 C ATOM 57 CD LYS A 19 6.817 3.775 -4.373 1.00 0.00 C ATOM 58 CE LYS A 19 8.157 3.486 -3.713 1.00 0.00 C ATOM 59 NZ LYS A 19 9.204 3.119 -4.708 1.00 0.00 N ATOM 0 H LYS A 19 4.270 4.156 -1.033 1.00 0.00 H new ATOM 0 HA LYS A 19 5.358 6.903 -1.224 1.00 0.00 H new ATOM 0 HB2 LYS A 19 6.388 6.217 -3.359 1.00 0.00 H new ATOM 0 HB3 LYS A 19 7.018 5.276 -2.021 1.00 0.00 H new ATOM 0 HG2 LYS A 19 5.632 3.363 -2.631 1.00 0.00 H new ATOM 0 HG3 LYS A 19 4.800 4.299 -3.857 1.00 0.00 H new ATOM 0 HD2 LYS A 19 6.484 2.893 -4.921 1.00 0.00 H new ATOM 0 HD3 LYS A 19 6.936 4.577 -5.102 1.00 0.00 H new ATOM 0 HE2 LYS A 19 8.481 4.363 -3.153 1.00 0.00 H new ATOM 0 HE3 LYS A 19 8.039 2.674 -2.995 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 9.734 2.293 -4.365 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 8.754 2.889 -5.617 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 9.856 3.919 -4.837 1.00 0.00 H new ATOM 73 N ARG A 20 2.589 6.166 -1.991 1.00 0.00 N ATOM 74 CA ARG A 20 1.344 6.457 -2.699 1.00 0.00 C ATOM 75 C ARG A 20 1.051 7.958 -2.727 1.00 0.00 C ATOM 76 O ARG A 20 0.060 8.422 -2.160 1.00 0.00 O ATOM 77 CB ARG A 20 0.173 5.695 -2.066 1.00 0.00 C ATOM 78 CG ARG A 20 0.075 4.239 -2.500 1.00 0.00 C ATOM 79 CD ARG A 20 1.355 3.467 -2.216 1.00 0.00 C ATOM 80 NE ARG A 20 1.257 2.072 -2.643 1.00 0.00 N ATOM 81 CZ ARG A 20 2.269 1.203 -2.603 1.00 0.00 C ATOM 82 NH1 ARG A 20 3.463 1.576 -2.150 1.00 0.00 N ATOM 83 NH2 ARG A 20 2.086 -0.044 -3.020 1.00 0.00 N ATOM 0 H ARG A 20 2.461 5.825 -1.038 1.00 0.00 H new ATOM 0 HA ARG A 20 1.465 6.122 -3.729 1.00 0.00 H new ATOM 0 HB2 ARG A 20 0.271 5.734 -0.981 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -0.757 6.203 -2.320 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -0.757 3.762 -1.982 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -0.146 4.194 -3.566 1.00 0.00 H new ATOM 0 HD2 ARG A 20 2.189 3.946 -2.729 1.00 0.00 H new ATOM 0 HD3 ARG A 20 1.573 3.505 -1.149 1.00 0.00 H new ATOM 0 HE ARG A 20 0.358 1.742 -2.994 1.00 0.00 H new ATOM 0 HH11 ARG A 20 3.611 2.533 -1.830 1.00 0.00 H new ATOM 0 HH12 ARG A 20 4.231 0.905 -2.123 1.00 0.00 H new ATOM 0 HH21 ARG A 20 1.173 -0.336 -3.370 1.00 0.00 H new ATOM 0 HH22 ARG A 20 2.858 -0.710 -2.990 1.00 0.00 H new ATOM 114 N VAL A 22 0.966 9.739 -5.804 1.00 0.00 N ATOM 115 CA VAL A 22 0.109 9.888 -6.975 1.00 0.00 C ATOM 116 C VAL A 22 -1.102 8.963 -6.867 1.00 0.00 C ATOM 117 O VAL A 22 -2.211 9.331 -7.257 1.00 0.00 O ATOM 118 CB VAL A 22 0.873 9.568 -8.277 1.00 0.00 C ATOM 119 CG1 VAL A 22 -0.016 9.781 -9.494 1.00 0.00 C ATOM 120 CG2 VAL A 22 2.138 10.410 -8.378 1.00 0.00 C ATOM 0 HA VAL A 22 -0.220 10.927 -7.009 1.00 0.00 H new ATOM 0 HB VAL A 22 1.163 8.518 -8.251 1.00 0.00 H new ATOM 0 HG11 VAL A 22 0.545 9.549 -10.399 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -0.886 9.127 -9.428 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -0.345 10.820 -9.527 1.00 0.00 H new ATOM 0 HG21 VAL A 22 2.662 10.169 -9.303 1.00 0.00 H new ATOM 0 HG22 VAL A 22 1.873 11.467 -8.376 1.00 0.00 H new ATOM 0 HG23 VAL A 22 2.786 10.197 -7.528 1.00 0.00 H new ATOM 130 N CYS A 23 -0.876 7.760 -6.328 1.00 0.00 N ATOM 131 CA CYS A 23 -1.940 6.772 -6.157 1.00 0.00 C ATOM 132 C CYS A 23 -3.079 7.333 -5.304 1.00 0.00 C ATOM 133 O CYS A 23 -4.250 7.100 -5.599 1.00 0.00 O ATOM 134 CB CYS A 23 -1.384 5.496 -5.518 1.00 0.00 C ATOM 135 SG CYS A 23 -2.595 4.142 -5.391 1.00 0.00 S ATOM 0 H CYS A 23 0.039 7.449 -6.002 1.00 0.00 H new ATOM 0 HA CYS A 23 -2.338 6.531 -7.143 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -0.530 5.152 -6.102 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -1.014 5.733 -4.521 1.00 0.00 H new ATOM 157 N LEU A 25 -3.999 10.410 -5.063 1.00 0.00 N ATOM 158 CA LEU A 25 -4.724 11.393 -5.866 1.00 0.00 C ATOM 159 C LEU A 25 -5.822 10.721 -6.692 1.00 0.00 C ATOM 160 O LEU A 25 -6.986 11.119 -6.622 1.00 0.00 O ATOM 161 CB LEU A 25 -3.748 12.150 -6.781 1.00 0.00 C ATOM 162 CG LEU A 25 -4.347 13.314 -7.584 1.00 0.00 C ATOM 163 CD1 LEU A 25 -5.310 12.806 -8.648 1.00 0.00 C ATOM 164 CD2 LEU A 25 -5.045 14.299 -6.657 1.00 0.00 C ATOM 0 HA LEU A 25 -5.199 12.106 -5.192 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -2.933 12.537 -6.169 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -3.310 11.438 -7.481 1.00 0.00 H new ATOM 0 HG LEU A 25 -3.531 13.831 -8.088 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -5.719 13.651 -9.202 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -4.779 12.146 -9.334 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -6.122 12.257 -8.171 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -5.463 15.117 -7.244 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -5.846 13.790 -6.122 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -4.326 14.697 -5.941 1.00 0.00 H new ATOM 176 N ASN A 26 -5.447 9.706 -7.474 1.00 0.00 N ATOM 177 CA ASN A 26 -6.410 8.991 -8.309 1.00 0.00 C ATOM 178 C ASN A 26 -7.142 7.908 -7.508 1.00 0.00 C ATOM 179 O ASN A 26 -6.517 7.028 -6.917 1.00 0.00 O ATOM 180 CB ASN A 26 -5.719 8.390 -9.544 1.00 0.00 C ATOM 181 CG ASN A 26 -4.592 7.428 -9.201 1.00 0.00 C ATOM 182 OD1 ASN A 26 -3.356 7.852 -9.442 1.00 0.00 O flip ATOM 183 ND2 ASN A 26 -4.829 6.321 -8.723 1.00 0.00 N flip ATOM 0 H ASN A 26 -4.489 9.364 -7.545 1.00 0.00 H new ATOM 0 HA ASN A 26 -7.155 9.709 -8.652 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -6.461 7.867 -10.147 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -5.322 9.199 -10.158 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -5.793 6.034 -8.554 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -4.062 5.689 -8.496 1.00 0.00 H new ATOM 190 N PRO A 27 -8.488 7.970 -7.468 1.00 0.00 N ATOM 191 CA PRO A 27 -9.314 7.000 -6.727 1.00 0.00 C ATOM 192 C PRO A 27 -9.207 5.570 -7.270 1.00 0.00 C ATOM 193 O PRO A 27 -9.571 4.617 -6.580 1.00 0.00 O ATOM 194 CB PRO A 27 -10.745 7.526 -6.906 1.00 0.00 C ATOM 195 CG PRO A 27 -10.591 8.943 -7.344 1.00 0.00 C ATOM 196 CD PRO A 27 -9.315 8.993 -8.127 1.00 0.00 C ATOM 0 HA PRO A 27 -8.992 6.927 -5.688 1.00 0.00 H new ATOM 0 HB2 PRO A 27 -11.289 6.942 -7.648 1.00 0.00 H new ATOM 0 HB3 PRO A 27 -11.307 7.461 -5.975 1.00 0.00 H new ATOM 0 HG2 PRO A 27 -11.437 9.257 -7.955 1.00 0.00 H new ATOM 0 HG3 PRO A 27 -10.550 9.615 -6.487 1.00 0.00 H new ATOM 0 HD2 PRO A 27 -9.478 8.765 -9.180 1.00 0.00 H new ATOM 0 HD3 PRO A 27 -8.851 9.978 -8.082 1.00 0.00 H new ATOM 204 N ASP A 28 -8.716 5.429 -8.508 1.00 0.00 N ATOM 205 CA ASP A 28 -8.569 4.116 -9.145 1.00 0.00 C ATOM 206 C ASP A 28 -7.869 3.120 -8.218 1.00 0.00 C ATOM 207 O ASP A 28 -8.462 2.119 -7.812 1.00 0.00 O ATOM 208 CB ASP A 28 -7.787 4.241 -10.459 1.00 0.00 C ATOM 209 CG ASP A 28 -8.478 5.133 -11.477 1.00 0.00 C ATOM 210 OD1 ASP A 28 -8.622 6.345 -11.208 1.00 0.00 O ATOM 211 OD2 ASP A 28 -8.874 4.618 -12.543 1.00 0.00 O ATOM 0 H ASP A 28 -8.413 6.211 -9.089 1.00 0.00 H new ATOM 0 HA ASP A 28 -9.570 3.740 -9.357 1.00 0.00 H new ATOM 0 HB2 ASP A 28 -6.795 4.640 -10.249 1.00 0.00 H new ATOM 0 HB3 ASP A 28 -7.647 3.249 -10.888 1.00 0.00 H new ATOM 216 N CYS A 29 -6.610 3.405 -7.884 1.00 0.00 N ATOM 217 CA CYS A 29 -5.831 2.537 -7.002 1.00 0.00 C ATOM 218 C CYS A 29 -6.042 2.907 -5.532 1.00 0.00 C ATOM 219 O CYS A 29 -5.957 2.046 -4.654 1.00 0.00 O ATOM 220 CB CYS A 29 -4.344 2.620 -7.348 1.00 0.00 C ATOM 221 SG CYS A 29 -3.627 4.278 -7.131 1.00 0.00 S ATOM 0 H CYS A 29 -6.108 4.231 -8.211 1.00 0.00 H new ATOM 0 HA CYS A 29 -6.178 1.515 -7.153 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -3.796 1.914 -6.724 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -4.204 2.307 -8.383 1.00 0.00 H new ATOM 226 N ASP A 30 -6.317 4.192 -5.273 1.00 0.00 N ATOM 227 CA ASP A 30 -6.542 4.679 -3.910 1.00 0.00 C ATOM 228 C ASP A 30 -7.581 3.820 -3.185 1.00 0.00 C ATOM 229 O ASP A 30 -7.444 3.542 -1.992 1.00 0.00 O ATOM 230 CB ASP A 30 -7.004 6.143 -3.941 1.00 0.00 C ATOM 231 CG ASP A 30 -7.045 6.800 -2.567 1.00 0.00 C ATOM 232 OD1 ASP A 30 -6.574 6.184 -1.585 1.00 0.00 O ATOM 233 OD2 ASP A 30 -7.537 7.943 -2.477 1.00 0.00 O ATOM 0 H ASP A 30 -6.389 4.912 -5.992 1.00 0.00 H new ATOM 0 HA ASP A 30 -5.600 4.611 -3.366 1.00 0.00 H new ATOM 0 HB2 ASP A 30 -6.335 6.712 -4.587 1.00 0.00 H new ATOM 0 HB3 ASP A 30 -7.997 6.192 -4.388 1.00 0.00 H new ATOM 238 N GLU A 31 -8.614 3.397 -3.916 1.00 0.00 N ATOM 239 CA GLU A 31 -9.672 2.567 -3.348 1.00 0.00 C ATOM 240 C GLU A 31 -9.259 1.088 -3.326 1.00 0.00 C ATOM 241 O GLU A 31 -9.991 0.216 -3.801 1.00 0.00 O ATOM 242 CB GLU A 31 -10.968 2.757 -4.146 1.00 0.00 C ATOM 243 CG GLU A 31 -12.185 2.089 -3.520 1.00 0.00 C ATOM 244 CD GLU A 31 -13.453 2.314 -4.322 1.00 0.00 C ATOM 245 OE1 GLU A 31 -13.867 3.484 -4.467 1.00 0.00 O ATOM 246 OE2 GLU A 31 -14.032 1.319 -4.808 1.00 0.00 O ATOM 0 H GLU A 31 -8.738 3.617 -4.904 1.00 0.00 H new ATOM 0 HA GLU A 31 -9.843 2.879 -2.318 1.00 0.00 H new ATOM 0 HB2 GLU A 31 -11.165 3.824 -4.250 1.00 0.00 H new ATOM 0 HB3 GLU A 31 -10.825 2.360 -5.151 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -12.001 1.018 -3.431 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -12.326 2.473 -2.510 1.00 0.00 H new ATOM 253 N LEU A 32 -8.081 0.811 -2.760 1.00 0.00 N ATOM 254 CA LEU A 32 -7.572 -0.555 -2.663 1.00 0.00 C ATOM 255 C LEU A 32 -8.113 -1.237 -1.408 1.00 0.00 C ATOM 256 O LEU A 32 -8.433 -2.425 -1.430 1.00 0.00 O ATOM 257 CB LEU A 32 -6.039 -0.559 -2.647 1.00 0.00 C ATOM 258 CG LEU A 32 -5.386 -1.945 -2.635 1.00 0.00 C ATOM 259 CD1 LEU A 32 -5.759 -2.728 -3.886 1.00 0.00 C ATOM 260 CD2 LEU A 32 -3.875 -1.818 -2.510 1.00 0.00 C ATOM 0 H LEU A 32 -7.463 1.518 -2.362 1.00 0.00 H new ATOM 0 HA LEU A 32 -7.912 -1.110 -3.538 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -5.682 -0.015 -3.522 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -5.700 -0.009 -1.769 1.00 0.00 H new ATOM 0 HG LEU A 32 -5.759 -2.493 -1.770 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -5.284 -3.709 -3.856 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -6.841 -2.850 -3.930 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -5.419 -2.187 -4.769 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -3.426 -2.811 -2.503 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -3.486 -1.250 -3.355 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -3.629 -1.302 -1.582 1.00 0.00 H new ATOM 272 N ALA A 33 -8.221 -0.470 -0.316 1.00 0.00 N ATOM 273 CA ALA A 33 -8.734 -0.990 0.953 1.00 0.00 C ATOM 274 C ALA A 33 -10.144 -1.569 0.805 1.00 0.00 C ATOM 275 O ALA A 33 -10.577 -2.372 1.635 1.00 0.00 O ATOM 276 CB ALA A 33 -8.723 0.102 2.013 1.00 0.00 C ATOM 0 H ALA A 33 -7.959 0.515 -0.288 1.00 0.00 H new ATOM 0 HA ALA A 33 -8.076 -1.801 1.265 1.00 0.00 H new ATOM 0 HB1 ALA A 33 -9.107 -0.298 2.951 1.00 0.00 H new ATOM 0 HB2 ALA A 33 -7.703 0.456 2.160 1.00 0.00 H new ATOM 0 HB3 ALA A 33 -9.352 0.931 1.688 1.00 0.00 H new ATOM 282 N ASP A 34 -10.853 -1.157 -0.253 1.00 0.00 N ATOM 283 CA ASP A 34 -12.212 -1.631 -0.517 1.00 0.00 C ATOM 284 C ASP A 34 -12.311 -3.154 -0.375 1.00 0.00 C ATOM 285 O ASP A 34 -13.243 -3.661 0.253 1.00 0.00 O ATOM 286 CB ASP A 34 -12.649 -1.207 -1.927 1.00 0.00 C ATOM 287 CG ASP A 34 -14.118 -1.484 -2.224 1.00 0.00 C ATOM 288 OD1 ASP A 34 -14.860 -1.889 -1.302 1.00 0.00 O ATOM 289 OD2 ASP A 34 -14.529 -1.282 -3.385 1.00 0.00 O ATOM 0 H ASP A 34 -10.503 -0.492 -0.943 1.00 0.00 H new ATOM 0 HA ASP A 34 -12.875 -1.180 0.221 1.00 0.00 H new ATOM 0 HB2 ASP A 34 -12.457 -0.141 -2.052 1.00 0.00 H new ATOM 0 HB3 ASP A 34 -12.035 -1.729 -2.660 1.00 0.00 H new ATOM 294 N HIS A 35 -11.355 -3.878 -0.966 1.00 0.00 N ATOM 295 CA HIS A 35 -11.362 -5.342 -0.900 1.00 0.00 C ATOM 296 C HIS A 35 -10.090 -5.929 -0.268 1.00 0.00 C ATOM 297 O HIS A 35 -10.108 -7.078 0.178 1.00 0.00 O ATOM 298 CB HIS A 35 -11.595 -5.952 -2.293 1.00 0.00 C ATOM 299 CG HIS A 35 -10.580 -5.579 -3.337 1.00 0.00 C ATOM 300 ND1 HIS A 35 -9.511 -4.748 -3.293 1.00 0.00 N flip ATOM 301 CD2 HIS A 35 -10.610 -6.085 -4.621 1.00 0.00 C flip ATOM 302 CE1 HIS A 35 -8.925 -4.768 -4.533 1.00 0.00 C flip ATOM 303 NE2 HIS A 35 -9.606 -5.582 -5.316 1.00 0.00 N flip ATOM 0 H HIS A 35 -10.575 -3.480 -1.489 1.00 0.00 H new ATOM 0 HA HIS A 35 -12.190 -5.610 -0.244 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -11.611 -7.038 -2.198 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -12.581 -5.648 -2.644 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -11.341 -6.784 -4.999 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -8.048 -4.208 -4.821 1.00 0.00 H new ATOM 0 HE2 HIS A 35 -9.393 -5.788 -6.292 1.00 0.00 H new ATOM 312 N ILE A 36 -8.990 -5.163 -0.222 1.00 0.00 N ATOM 313 CA ILE A 36 -7.745 -5.669 0.367 1.00 0.00 C ATOM 314 C ILE A 36 -6.931 -4.567 1.061 1.00 0.00 C ATOM 315 O ILE A 36 -6.624 -4.679 2.249 1.00 0.00 O ATOM 316 CB ILE A 36 -6.862 -6.393 -0.685 1.00 0.00 C ATOM 317 CG1 ILE A 36 -6.514 -5.465 -1.856 1.00 0.00 C ATOM 318 CG2 ILE A 36 -7.559 -7.651 -1.187 1.00 0.00 C ATOM 319 CD1 ILE A 36 -5.786 -6.154 -2.989 1.00 0.00 C ATOM 0 H ILE A 36 -8.938 -4.209 -0.579 1.00 0.00 H new ATOM 0 HA ILE A 36 -8.048 -6.390 1.126 1.00 0.00 H new ATOM 0 HB ILE A 36 -5.929 -6.679 -0.200 1.00 0.00 H new ATOM 0 HG12 ILE A 36 -7.433 -5.024 -2.243 1.00 0.00 H new ATOM 0 HG13 ILE A 36 -5.898 -4.645 -1.486 1.00 0.00 H new ATOM 0 HG21 ILE A 36 -6.928 -8.147 -1.924 1.00 0.00 H new ATOM 0 HG22 ILE A 36 -7.739 -8.326 -0.350 1.00 0.00 H new ATOM 0 HG23 ILE A 36 -8.510 -7.381 -1.647 1.00 0.00 H new ATOM 0 HD11 ILE A 36 -5.575 -5.432 -3.778 1.00 0.00 H new ATOM 0 HD12 ILE A 36 -4.849 -6.571 -2.619 1.00 0.00 H new ATOM 0 HD13 ILE A 36 -6.408 -6.956 -3.387 1.00 0.00 H new ATOM 331 N GLY A 37 -6.586 -3.510 0.322 1.00 0.00 N ATOM 332 CA GLY A 37 -5.812 -2.414 0.888 1.00 0.00 C ATOM 333 C GLY A 37 -4.433 -2.838 1.371 1.00 0.00 C ATOM 334 O GLY A 37 -4.105 -2.654 2.545 1.00 0.00 O ATOM 0 H GLY A 37 -6.830 -3.394 -0.662 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -5.702 -1.631 0.138 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -6.364 -1.981 1.722 1.00 0.00 H new ATOM 338 N PHE A 38 -3.621 -3.401 0.471 1.00 0.00 N ATOM 339 CA PHE A 38 -2.272 -3.843 0.825 1.00 0.00 C ATOM 340 C PHE A 38 -1.204 -2.952 0.184 1.00 0.00 C ATOM 341 O PHE A 38 -0.779 -1.964 0.785 1.00 0.00 O ATOM 342 CB PHE A 38 -2.053 -5.310 0.429 1.00 0.00 C ATOM 343 CG PHE A 38 -2.784 -6.292 1.300 1.00 0.00 C ATOM 344 CD1 PHE A 38 -4.165 -6.279 1.375 1.00 0.00 C ATOM 345 CD2 PHE A 38 -2.085 -7.228 2.044 1.00 0.00 C ATOM 346 CE1 PHE A 38 -4.839 -7.180 2.175 1.00 0.00 C ATOM 347 CE2 PHE A 38 -2.752 -8.133 2.847 1.00 0.00 C ATOM 348 CZ PHE A 38 -4.132 -8.109 2.913 1.00 0.00 C ATOM 0 H PHE A 38 -3.875 -3.560 -0.504 1.00 0.00 H new ATOM 0 HA PHE A 38 -2.175 -3.759 1.907 1.00 0.00 H new ATOM 0 HB2 PHE A 38 -2.372 -5.449 -0.604 1.00 0.00 H new ATOM 0 HB3 PHE A 38 -0.986 -5.531 0.466 1.00 0.00 H new ATOM 0 HD1 PHE A 38 -4.723 -5.555 0.800 1.00 0.00 H new ATOM 0 HD2 PHE A 38 -1.006 -7.251 1.996 1.00 0.00 H new ATOM 0 HE1 PHE A 38 -5.918 -7.158 2.224 1.00 0.00 H new ATOM 0 HE2 PHE A 38 -2.196 -8.858 3.422 1.00 0.00 H new ATOM 0 HZ PHE A 38 -4.656 -8.815 3.540 1.00 0.00 H new ATOM 358 N GLN A 39 -0.765 -3.306 -1.030 1.00 0.00 N ATOM 359 CA GLN A 39 0.265 -2.536 -1.733 1.00 0.00 C ATOM 360 C GLN A 39 0.456 -3.029 -3.173 1.00 0.00 C ATOM 361 O GLN A 39 1.588 -3.163 -3.647 1.00 0.00 O ATOM 362 CB GLN A 39 1.593 -2.622 -0.969 1.00 0.00 C ATOM 363 CG GLN A 39 2.051 -4.050 -0.707 1.00 0.00 C ATOM 364 CD GLN A 39 3.400 -4.118 -0.015 1.00 0.00 C ATOM 365 OE1 GLN A 39 4.415 -3.698 -0.570 1.00 0.00 O ATOM 366 NE2 GLN A 39 3.418 -4.647 1.204 1.00 0.00 N ATOM 0 H GLN A 39 -1.107 -4.118 -1.544 1.00 0.00 H new ATOM 0 HA GLN A 39 -0.065 -1.498 -1.778 1.00 0.00 H new ATOM 0 HB2 GLN A 39 2.364 -2.100 -1.536 1.00 0.00 H new ATOM 0 HB3 GLN A 39 1.490 -2.101 -0.017 1.00 0.00 H new ATOM 0 HG2 GLN A 39 1.307 -4.558 -0.093 1.00 0.00 H new ATOM 0 HG3 GLN A 39 2.106 -4.588 -1.653 1.00 0.00 H new ATOM 0 HE21 GLN A 39 2.553 -4.983 1.627 1.00 0.00 H new ATOM 0 HE22 GLN A 39 4.297 -4.717 1.717 1.00 0.00 H new ATOM 375 N GLU A 40 -0.652 -3.297 -3.865 1.00 0.00 N ATOM 376 CA GLU A 40 -0.596 -3.775 -5.247 1.00 0.00 C ATOM 377 C GLU A 40 -1.198 -2.760 -6.223 1.00 0.00 C ATOM 378 O GLU A 40 -0.717 -2.622 -7.347 1.00 0.00 O ATOM 379 CB GLU A 40 -1.314 -5.123 -5.379 1.00 0.00 C ATOM 380 CG GLU A 40 -2.791 -5.078 -5.016 1.00 0.00 C ATOM 381 CD GLU A 40 -3.470 -6.427 -5.162 1.00 0.00 C ATOM 382 OE1 GLU A 40 -3.077 -7.372 -4.446 1.00 0.00 O ATOM 383 OE2 GLU A 40 -4.396 -6.539 -5.993 1.00 0.00 O ATOM 0 H GLU A 40 -1.596 -3.192 -3.493 1.00 0.00 H new ATOM 0 HA GLU A 40 0.455 -3.904 -5.505 1.00 0.00 H new ATOM 0 HB2 GLU A 40 -1.214 -5.477 -6.405 1.00 0.00 H new ATOM 0 HB3 GLU A 40 -0.816 -5.852 -4.740 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -2.898 -4.731 -3.988 1.00 0.00 H new ATOM 0 HG3 GLU A 40 -3.296 -4.351 -5.652 1.00 0.00 H new ATOM 390 N ALA A 41 -2.250 -2.058 -5.787 1.00 0.00 N ATOM 391 CA ALA A 41 -2.923 -1.058 -6.621 1.00 0.00 C ATOM 392 C ALA A 41 -1.932 -0.065 -7.234 1.00 0.00 C ATOM 393 O ALA A 41 -2.033 0.269 -8.415 1.00 0.00 O ATOM 394 CB ALA A 41 -3.976 -0.321 -5.808 1.00 0.00 C ATOM 0 H ALA A 41 -2.655 -2.165 -4.857 1.00 0.00 H new ATOM 0 HA ALA A 41 -3.407 -1.585 -7.443 1.00 0.00 H new ATOM 0 HB1 ALA A 41 -4.469 0.419 -6.438 1.00 0.00 H new ATOM 0 HB2 ALA A 41 -4.714 -1.033 -5.438 1.00 0.00 H new ATOM 0 HB3 ALA A 41 -3.500 0.179 -4.965 1.00 0.00 H new ATOM 400 N TYR A 42 -0.977 0.396 -6.427 1.00 0.00 N ATOM 401 CA TYR A 42 0.038 1.344 -6.886 1.00 0.00 C ATOM 402 C TYR A 42 0.910 0.727 -7.983 1.00 0.00 C ATOM 403 O TYR A 42 1.238 1.386 -8.971 1.00 0.00 O ATOM 404 CB TYR A 42 0.902 1.789 -5.700 1.00 0.00 C ATOM 405 CG TYR A 42 2.000 2.771 -6.049 1.00 0.00 C ATOM 406 CD1 TYR A 42 3.120 2.371 -6.768 1.00 0.00 C ATOM 407 CD2 TYR A 42 1.917 4.099 -5.650 1.00 0.00 C ATOM 408 CE1 TYR A 42 4.125 3.265 -7.077 1.00 0.00 C ATOM 409 CE2 TYR A 42 2.916 5.000 -5.958 1.00 0.00 C ATOM 410 CZ TYR A 42 4.019 4.579 -6.670 1.00 0.00 C ATOM 411 OH TYR A 42 5.022 5.473 -6.973 1.00 0.00 O ATOM 0 H TYR A 42 -0.885 0.127 -5.447 1.00 0.00 H new ATOM 0 HA TYR A 42 -0.464 2.214 -7.310 1.00 0.00 H new ATOM 0 HB2 TYR A 42 0.256 2.240 -4.947 1.00 0.00 H new ATOM 0 HB3 TYR A 42 1.353 0.907 -5.246 1.00 0.00 H new ATOM 0 HD1 TYR A 42 3.205 1.344 -7.090 1.00 0.00 H new ATOM 0 HD2 TYR A 42 1.056 4.432 -5.089 1.00 0.00 H new ATOM 0 HE1 TYR A 42 4.990 2.938 -7.635 1.00 0.00 H new ATOM 0 HE2 TYR A 42 2.834 6.030 -5.643 1.00 0.00 H new ATOM 0 HH TYR A 42 5.257 5.392 -7.921 1.00 0.00 H new ATOM 421 N ARG A 43 1.274 -0.542 -7.799 1.00 0.00 N ATOM 422 CA ARG A 43 2.106 -1.263 -8.765 1.00 0.00 C ATOM 423 C ARG A 43 1.369 -1.501 -10.087 1.00 0.00 C ATOM 424 O ARG A 43 2.001 -1.640 -11.136 1.00 0.00 O ATOM 425 CB ARG A 43 2.551 -2.605 -8.177 1.00 0.00 C ATOM 426 CG ARG A 43 3.356 -2.474 -6.893 1.00 0.00 C ATOM 427 CD ARG A 43 3.759 -3.836 -6.343 1.00 0.00 C ATOM 428 NE ARG A 43 4.586 -4.593 -7.286 1.00 0.00 N ATOM 429 CZ ARG A 43 5.824 -4.243 -7.653 1.00 0.00 C ATOM 430 NH1 ARG A 43 6.417 -3.178 -7.119 1.00 0.00 N ATOM 431 NH2 ARG A 43 6.478 -4.974 -8.550 1.00 0.00 N ATOM 0 H ARG A 43 1.004 -1.095 -6.986 1.00 0.00 H new ATOM 0 HA ARG A 43 2.978 -0.643 -8.973 1.00 0.00 H new ATOM 0 HB2 ARG A 43 1.670 -3.216 -7.982 1.00 0.00 H new ATOM 0 HB3 ARG A 43 3.149 -3.136 -8.918 1.00 0.00 H new ATOM 0 HG2 ARG A 43 4.249 -1.878 -7.082 1.00 0.00 H new ATOM 0 HG3 ARG A 43 2.768 -1.939 -6.147 1.00 0.00 H new ATOM 0 HD2 ARG A 43 4.306 -3.701 -5.410 1.00 0.00 H new ATOM 0 HD3 ARG A 43 2.863 -4.410 -6.107 1.00 0.00 H new ATOM 0 HE ARG A 43 4.192 -5.443 -7.689 1.00 0.00 H new ATOM 0 HH11 ARG A 43 5.927 -2.618 -6.421 1.00 0.00 H new ATOM 0 HH12 ARG A 43 7.361 -2.922 -7.407 1.00 0.00 H new ATOM 0 HH21 ARG A 43 6.036 -5.799 -8.956 1.00 0.00 H new ATOM 0 HH22 ARG A 43 7.422 -4.710 -8.832 1.00 0.00 H new ATOM 445 N ARG A 44 0.034 -1.554 -10.030 1.00 0.00 N ATOM 446 CA ARG A 44 -0.790 -1.783 -11.221 1.00 0.00 C ATOM 447 C ARG A 44 -0.471 -0.790 -12.340 1.00 0.00 C ATOM 448 O ARG A 44 -0.539 -1.139 -13.520 1.00 0.00 O ATOM 449 CB ARG A 44 -2.278 -1.688 -10.872 1.00 0.00 C ATOM 450 CG ARG A 44 -2.740 -2.713 -9.850 1.00 0.00 C ATOM 451 CD ARG A 44 -4.207 -2.525 -9.502 1.00 0.00 C ATOM 452 NE ARG A 44 -4.654 -3.456 -8.465 1.00 0.00 N ATOM 453 CZ ARG A 44 -5.892 -3.478 -7.964 1.00 0.00 C ATOM 454 NH1 ARG A 44 -6.812 -2.619 -8.397 1.00 0.00 N ATOM 455 NH2 ARG A 44 -6.211 -4.361 -7.025 1.00 0.00 N ATOM 0 H ARG A 44 -0.500 -1.441 -9.168 1.00 0.00 H new ATOM 0 HA ARG A 44 -0.557 -2.786 -11.578 1.00 0.00 H new ATOM 0 HB2 ARG A 44 -2.488 -0.689 -10.490 1.00 0.00 H new ATOM 0 HB3 ARG A 44 -2.863 -1.810 -11.784 1.00 0.00 H new ATOM 0 HG2 ARG A 44 -2.583 -3.717 -10.243 1.00 0.00 H new ATOM 0 HG3 ARG A 44 -2.136 -2.627 -8.947 1.00 0.00 H new ATOM 0 HD2 ARG A 44 -4.370 -1.502 -9.164 1.00 0.00 H new ATOM 0 HD3 ARG A 44 -4.812 -2.665 -10.398 1.00 0.00 H new ATOM 0 HE ARG A 44 -3.979 -4.129 -8.103 1.00 0.00 H new ATOM 0 HH11 ARG A 44 -6.574 -1.937 -9.117 1.00 0.00 H new ATOM 0 HH12 ARG A 44 -7.755 -2.643 -8.009 1.00 0.00 H new ATOM 0 HH21 ARG A 44 -5.511 -5.021 -6.687 1.00 0.00 H new ATOM 0 HH22 ARG A 44 -7.156 -4.379 -6.642 1.00 0.00 H new ATOM 469 N PHE A 45 -0.129 0.447 -11.970 1.00 0.00 N ATOM 470 CA PHE A 45 0.188 1.478 -12.956 1.00 0.00 C ATOM 471 C PHE A 45 1.590 2.066 -12.743 1.00 0.00 C ATOM 472 O PHE A 45 1.850 3.219 -13.097 1.00 0.00 O ATOM 473 CB PHE A 45 -0.883 2.583 -12.950 1.00 0.00 C ATOM 474 CG PHE A 45 -1.020 3.339 -11.652 1.00 0.00 C ATOM 475 CD1 PHE A 45 -1.366 2.689 -10.476 1.00 0.00 C ATOM 476 CD2 PHE A 45 -0.812 4.708 -11.617 1.00 0.00 C ATOM 477 CE1 PHE A 45 -1.497 3.390 -9.295 1.00 0.00 C ATOM 478 CE2 PHE A 45 -0.943 5.413 -10.437 1.00 0.00 C ATOM 479 CZ PHE A 45 -1.285 4.753 -9.274 1.00 0.00 C ATOM 0 H PHE A 45 -0.065 0.756 -11.000 1.00 0.00 H new ATOM 0 HA PHE A 45 0.188 1.003 -13.937 1.00 0.00 H new ATOM 0 HB2 PHE A 45 -0.653 3.294 -13.743 1.00 0.00 H new ATOM 0 HB3 PHE A 45 -1.846 2.134 -13.194 1.00 0.00 H new ATOM 0 HD1 PHE A 45 -1.535 1.622 -10.485 1.00 0.00 H new ATOM 0 HD2 PHE A 45 -0.544 5.230 -12.524 1.00 0.00 H new ATOM 0 HE1 PHE A 45 -1.766 2.871 -8.387 1.00 0.00 H new ATOM 0 HE2 PHE A 45 -0.778 6.480 -10.424 1.00 0.00 H new ATOM 0 HZ PHE A 45 -1.386 5.302 -8.350 1.00 0.00 H new ATOM 489 N TYR A 46 2.495 1.253 -12.190 1.00 0.00 N ATOM 490 CA TYR A 46 3.879 1.670 -11.957 1.00 0.00 C ATOM 491 C TYR A 46 4.849 0.539 -12.288 1.00 0.00 C ATOM 492 O TYR A 46 5.667 0.663 -13.200 1.00 0.00 O ATOM 493 CB TYR A 46 4.092 2.124 -10.509 1.00 0.00 C ATOM 494 CG TYR A 46 3.793 3.587 -10.273 1.00 0.00 C ATOM 495 CD1 TYR A 46 2.489 4.059 -10.228 1.00 0.00 C ATOM 496 CD2 TYR A 46 4.827 4.500 -10.103 1.00 0.00 C ATOM 497 CE1 TYR A 46 2.225 5.399 -10.018 1.00 0.00 C ATOM 498 CE2 TYR A 46 4.570 5.839 -9.893 1.00 0.00 C ATOM 499 CZ TYR A 46 3.267 6.284 -9.851 1.00 0.00 C ATOM 500 OH TYR A 46 3.006 7.618 -9.641 1.00 0.00 O ATOM 0 H TYR A 46 2.292 0.298 -11.895 1.00 0.00 H new ATOM 0 HA TYR A 46 4.077 2.515 -12.616 1.00 0.00 H new ATOM 0 HB2 TYR A 46 3.460 1.524 -9.854 1.00 0.00 H new ATOM 0 HB3 TYR A 46 5.125 1.924 -10.225 1.00 0.00 H new ATOM 0 HD1 TYR A 46 1.668 3.369 -10.359 1.00 0.00 H new ATOM 0 HD2 TYR A 46 5.850 4.155 -10.136 1.00 0.00 H new ATOM 0 HE1 TYR A 46 1.205 5.751 -9.985 1.00 0.00 H new ATOM 0 HE2 TYR A 46 5.386 6.535 -9.762 1.00 0.00 H new ATOM 0 HH TYR A 46 3.851 8.105 -9.542 1.00 0.00 H new ATOM 510 N GLY A 47 4.751 -0.562 -11.539 1.00 0.00 N ATOM 511 CA GLY A 47 5.624 -1.701 -11.761 1.00 0.00 C ATOM 512 C GLY A 47 6.877 -1.642 -10.905 1.00 0.00 C ATOM 513 O GLY A 47 6.813 -1.896 -9.702 1.00 0.00 O ATOM 0 H GLY A 47 4.079 -0.682 -10.781 1.00 0.00 H new ATOM 0 HA2 GLY A 47 5.081 -2.620 -11.543 1.00 0.00 H new ATOM 0 HA3 GLY A 47 5.907 -1.740 -12.813 1.00 0.00 H new ATOM 517 N PRO A 48 8.041 -1.303 -11.499 1.00 0.00 N ATOM 518 CA PRO A 48 9.310 -1.212 -10.765 1.00 0.00 C ATOM 519 C PRO A 48 9.266 -0.148 -9.668 1.00 0.00 C ATOM 520 O PRO A 48 8.849 0.986 -9.910 1.00 0.00 O ATOM 521 CB PRO A 48 10.333 -0.827 -11.842 1.00 0.00 C ATOM 522 CG PRO A 48 9.685 -1.176 -13.138 1.00 0.00 C ATOM 523 CD PRO A 48 8.212 -0.982 -12.925 1.00 0.00 C ATOM 0 HA PRO A 48 9.548 -2.145 -10.255 1.00 0.00 H new ATOM 0 HB2 PRO A 48 10.573 0.235 -11.795 1.00 0.00 H new ATOM 0 HB3 PRO A 48 11.268 -1.372 -11.710 1.00 0.00 H new ATOM 0 HG2 PRO A 48 10.051 -0.538 -13.942 1.00 0.00 H new ATOM 0 HG3 PRO A 48 9.907 -2.205 -13.421 1.00 0.00 H new ATOM 0 HD2 PRO A 48 7.902 0.039 -13.149 1.00 0.00 H new ATOM 0 HD3 PRO A 48 7.621 -1.641 -13.561 1.00 0.00 H new ATOM 531 N VAL A 49 9.695 -0.525 -8.464 1.00 0.00 N ATOM 532 CA VAL A 49 9.701 0.393 -7.326 1.00 0.00 C ATOM 533 C VAL A 49 11.063 0.417 -6.630 1.00 0.00 C ATOM 534 O VAL A 49 11.706 -0.652 -6.538 1.00 0.00 O ATOM 535 CB VAL A 49 8.607 0.029 -6.296 1.00 0.00 C ATOM 536 CG1 VAL A 49 7.224 0.153 -6.919 1.00 0.00 C ATOM 537 CG2 VAL A 49 8.826 -1.374 -5.741 1.00 0.00 C ATOM 538 OXT VAL A 49 11.477 1.507 -6.183 1.00 0.00 O ATOM 0 H VAL A 49 10.043 -1.460 -8.252 1.00 0.00 H new ATOM 0 HA VAL A 49 9.492 1.385 -7.727 1.00 0.00 H new ATOM 0 HB VAL A 49 8.674 0.733 -5.466 1.00 0.00 H new ATOM 0 HG11 VAL A 49 6.467 -0.107 -6.179 1.00 0.00 H new ATOM 0 HG12 VAL A 49 7.067 1.178 -7.254 1.00 0.00 H new ATOM 0 HG13 VAL A 49 7.147 -0.523 -7.770 1.00 0.00 H new ATOM 0 HG21 VAL A 49 8.043 -1.606 -5.019 1.00 0.00 H new ATOM 0 HG22 VAL A 49 8.793 -2.097 -6.556 1.00 0.00 H new ATOM 0 HG23 VAL A 49 9.798 -1.424 -5.251 1.00 0.00 H new