USER MOD reduce.3.24.130724 H: found=0, std=0, add=225, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 224 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 13 TYR OH : rot -39:sc= 1.11 USER MOD Set 1.2: A 17 GLN : amide:sc= 1.83 K(o=2.9,f=-0.82) USER MOD Set 2.1: A 7 THR OG1 : rot 180:sc= 0.333 USER MOD Set 2.2: A 8 SER OG : rot 172:sc= 1.07 USER MOD Set 3.1: A 1 HIS N :NH3+ -123:sc= 2.35 (180deg=0.0605!) USER MOD Set 3.2: A 5 THR OG1 : rot 118:sc= 1.19 USER MOD Single : A 1 HIS : no HE2:sc= 0.801 K(o=0.8,f=-4.8!) USER MOD Single : A 11 SER OG : rot 84:sc= 0.308 USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ -117:sc= 0.848 (180deg=-3.08!) USER MOD Single : A 28 LYS NZ :NH3+ -139:sc= 0.986 (180deg=-0.444) USER MOD ----------------------------------------------------------------- ATOM 1 N HIS A 1 -17.272 4.392 11.625 1.00 0.00 N ATOM 2 CA HIS A 1 -18.038 5.680 11.562 1.00 0.00 C ATOM 3 C HIS A 1 -18.967 5.631 10.311 1.00 0.00 C ATOM 4 O HIS A 1 -19.395 4.546 9.982 1.00 0.00 O ATOM 5 CB HIS A 1 -16.976 6.832 11.528 1.00 0.00 C ATOM 6 CG HIS A 1 -16.030 6.589 12.695 1.00 0.00 C ATOM 7 ND1 HIS A 1 -14.916 5.948 12.617 1.00 0.00 N ATOM 8 CD2 HIS A 1 -16.130 6.941 14.023 1.00 0.00 C ATOM 9 CE1 HIS A 1 -14.360 5.894 13.788 1.00 0.00 C ATOM 10 NE2 HIS A 1 -15.085 6.501 14.693 1.00 0.00 N ATOM 0 H1 HIS A 1 -17.447 3.929 12.540 1.00 0.00 H new ATOM 0 H2 HIS A 1 -17.582 3.766 10.855 1.00 0.00 H new ATOM 0 H3 HIS A 1 -16.255 4.587 11.524 1.00 0.00 H new ATOM 0 HA HIS A 1 -18.688 5.850 12.420 1.00 0.00 H new ATOM 0 HB2 HIS A 1 -16.433 6.830 10.583 1.00 0.00 H new ATOM 0 HB3 HIS A 1 -17.458 7.806 11.617 1.00 0.00 H new ATOM 0 HD1 HIS A 1 -14.529 5.544 11.764 1.00 0.00 H new ATOM 0 HD2 HIS A 1 -16.949 7.498 14.453 1.00 0.00 H new ATOM 0 HE1 HIS A 1 -13.417 5.409 13.991 1.00 0.00 H new ATOM 20 N ALA A 2 -19.281 6.702 9.645 1.00 0.00 N ATOM 21 CA ALA A 2 -20.181 6.653 8.431 1.00 0.00 C ATOM 22 C ALA A 2 -19.255 6.601 7.183 1.00 0.00 C ATOM 23 O ALA A 2 -19.414 5.816 6.272 1.00 0.00 O ATOM 24 CB ALA A 2 -21.053 7.927 8.494 1.00 0.00 C ATOM 0 H ALA A 2 -18.951 7.637 9.885 1.00 0.00 H new ATOM 0 HA ALA A 2 -20.840 5.786 8.388 1.00 0.00 H new ATOM 0 HB1 ALA A 2 -21.728 7.949 7.638 1.00 0.00 H new ATOM 0 HB2 ALA A 2 -21.635 7.924 9.415 1.00 0.00 H new ATOM 0 HB3 ALA A 2 -20.412 8.808 8.473 1.00 0.00 H new ATOM 30 N GLU A 3 -18.307 7.478 7.245 1.00 0.00 N ATOM 31 CA GLU A 3 -17.240 7.688 6.223 1.00 0.00 C ATOM 32 C GLU A 3 -16.008 6.810 6.582 1.00 0.00 C ATOM 33 O GLU A 3 -15.454 6.107 5.756 1.00 0.00 O ATOM 34 CB GLU A 3 -16.887 9.221 6.221 1.00 0.00 C ATOM 35 CG GLU A 3 -17.240 9.999 7.586 1.00 0.00 C ATOM 36 CD GLU A 3 -16.784 9.343 8.875 1.00 0.00 C ATOM 37 OE1 GLU A 3 -15.603 9.281 9.104 1.00 0.00 O ATOM 38 OE2 GLU A 3 -17.666 8.901 9.582 1.00 0.00 O ATOM 0 H GLU A 3 -18.219 8.117 8.035 1.00 0.00 H new ATOM 0 HA GLU A 3 -17.569 7.395 5.226 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -15.821 9.333 6.021 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -17.418 9.700 5.399 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -16.799 10.995 7.535 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -18.321 10.131 7.634 1.00 0.00 H new ATOM 45 N GLY A 4 -15.625 6.869 7.826 1.00 0.00 N ATOM 46 CA GLY A 4 -14.453 6.095 8.379 1.00 0.00 C ATOM 47 C GLY A 4 -14.892 4.812 9.072 1.00 0.00 C ATOM 48 O GLY A 4 -15.121 4.770 10.267 1.00 0.00 O ATOM 0 H GLY A 4 -16.094 7.448 8.523 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -13.764 5.852 7.570 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -13.907 6.720 9.086 1.00 0.00 H new ATOM 52 N THR A 5 -15.028 3.800 8.277 1.00 0.00 N ATOM 53 CA THR A 5 -15.446 2.426 8.749 1.00 0.00 C ATOM 54 C THR A 5 -14.495 1.396 8.138 1.00 0.00 C ATOM 55 O THR A 5 -13.725 1.754 7.270 1.00 0.00 O ATOM 56 CB THR A 5 -16.906 2.161 8.312 1.00 0.00 C ATOM 57 OG1 THR A 5 -17.661 2.879 9.277 1.00 0.00 O ATOM 58 CG2 THR A 5 -17.428 0.773 8.622 1.00 0.00 C ATOM 0 H THR A 5 -14.863 3.855 7.272 1.00 0.00 H new ATOM 0 HA THR A 5 -15.396 2.356 9.836 1.00 0.00 H new ATOM 0 HB THR A 5 -16.968 2.380 7.246 1.00 0.00 H new ATOM 0 HG1 THR A 5 -18.175 3.584 8.831 1.00 0.00 H new ATOM 0 HG21 THR A 5 -18.458 0.686 8.277 1.00 0.00 H new ATOM 0 HG22 THR A 5 -16.812 0.031 8.114 1.00 0.00 H new ATOM 0 HG23 THR A 5 -17.390 0.602 9.698 1.00 0.00 H new ATOM 66 N PHE A 6 -14.557 0.161 8.575 1.00 0.00 N ATOM 67 CA PHE A 6 -13.669 -0.956 8.057 1.00 0.00 C ATOM 68 C PHE A 6 -13.802 -1.403 6.563 1.00 0.00 C ATOM 69 O PHE A 6 -14.012 -2.536 6.192 1.00 0.00 O ATOM 70 CB PHE A 6 -13.901 -2.147 9.032 1.00 0.00 C ATOM 71 CG PHE A 6 -12.985 -2.007 10.263 1.00 0.00 C ATOM 72 CD1 PHE A 6 -12.774 -0.795 10.896 1.00 0.00 C ATOM 73 CD2 PHE A 6 -12.351 -3.127 10.759 1.00 0.00 C ATOM 74 CE1 PHE A 6 -11.952 -0.708 11.995 1.00 0.00 C ATOM 75 CE2 PHE A 6 -11.525 -3.043 11.862 1.00 0.00 C ATOM 76 CZ PHE A 6 -11.325 -1.831 12.481 1.00 0.00 C ATOM 0 H PHE A 6 -15.210 -0.140 9.299 1.00 0.00 H new ATOM 0 HA PHE A 6 -12.652 -0.565 8.041 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -14.944 -2.173 9.346 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -13.698 -3.089 8.523 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -13.261 0.094 10.522 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -12.503 -4.082 10.278 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -11.798 0.246 12.478 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -11.036 -3.929 12.239 1.00 0.00 H new ATOM 0 HZ PHE A 6 -10.679 -1.762 13.344 1.00 0.00 H new ATOM 86 N THR A 7 -13.651 -0.395 5.777 1.00 0.00 N ATOM 87 CA THR A 7 -13.685 -0.319 4.282 1.00 0.00 C ATOM 88 C THR A 7 -12.583 0.705 4.007 1.00 0.00 C ATOM 89 O THR A 7 -11.548 0.455 3.434 1.00 0.00 O ATOM 90 CB THR A 7 -15.049 0.240 3.768 1.00 0.00 C ATOM 91 OG1 THR A 7 -15.410 1.319 4.630 1.00 0.00 O ATOM 92 CG2 THR A 7 -16.174 -0.697 4.108 1.00 0.00 C ATOM 0 H THR A 7 -13.477 0.529 6.174 1.00 0.00 H new ATOM 0 HA THR A 7 -13.556 -1.287 3.797 1.00 0.00 H new ATOM 0 HB THR A 7 -14.932 0.447 2.704 1.00 0.00 H new ATOM 0 HG1 THR A 7 -16.265 1.699 4.338 1.00 0.00 H new ATOM 0 HG21 THR A 7 -17.114 -0.286 3.740 1.00 0.00 H new ATOM 0 HG22 THR A 7 -15.994 -1.666 3.642 1.00 0.00 H new ATOM 0 HG23 THR A 7 -16.231 -0.820 5.190 1.00 0.00 H new ATOM 100 N SER A 8 -12.873 1.866 4.508 1.00 0.00 N ATOM 101 CA SER A 8 -12.016 3.088 4.416 1.00 0.00 C ATOM 102 C SER A 8 -10.784 2.851 5.286 1.00 0.00 C ATOM 103 O SER A 8 -9.652 2.879 4.834 1.00 0.00 O ATOM 104 CB SER A 8 -12.842 4.278 4.939 1.00 0.00 C ATOM 105 OG SER A 8 -14.146 4.078 4.378 1.00 0.00 O ATOM 0 H SER A 8 -13.740 2.033 5.020 1.00 0.00 H new ATOM 0 HA SER A 8 -11.698 3.298 3.395 1.00 0.00 H new ATOM 0 HB2 SER A 8 -12.875 4.291 6.028 1.00 0.00 H new ATOM 0 HB3 SER A 8 -12.414 5.229 4.622 1.00 0.00 H new ATOM 0 HG SER A 8 -14.770 4.729 4.762 1.00 0.00 H new ATOM 111 N ASP A 9 -11.077 2.609 6.530 1.00 0.00 N ATOM 112 CA ASP A 9 -10.064 2.338 7.587 1.00 0.00 C ATOM 113 C ASP A 9 -9.138 1.231 6.996 1.00 0.00 C ATOM 114 O ASP A 9 -7.934 1.367 6.902 1.00 0.00 O ATOM 115 CB ASP A 9 -10.937 1.942 8.847 1.00 0.00 C ATOM 116 CG ASP A 9 -12.058 2.939 9.176 1.00 0.00 C ATOM 117 OD1 ASP A 9 -12.172 3.943 8.494 1.00 0.00 O ATOM 118 OD2 ASP A 9 -12.768 2.623 10.112 1.00 0.00 O ATOM 0 H ASP A 9 -12.036 2.587 6.876 1.00 0.00 H new ATOM 0 HA ASP A 9 -9.400 3.147 7.892 1.00 0.00 H new ATOM 0 HB2 ASP A 9 -11.378 0.960 8.675 1.00 0.00 H new ATOM 0 HB3 ASP A 9 -10.282 1.850 9.714 1.00 0.00 H new ATOM 123 N VAL A 10 -9.764 0.153 6.599 1.00 0.00 N ATOM 124 CA VAL A 10 -9.041 -1.024 5.987 1.00 0.00 C ATOM 125 C VAL A 10 -8.115 -0.541 4.840 1.00 0.00 C ATOM 126 O VAL A 10 -6.912 -0.713 4.914 1.00 0.00 O ATOM 127 CB VAL A 10 -10.123 -2.022 5.482 1.00 0.00 C ATOM 128 CG1 VAL A 10 -9.476 -3.146 4.652 1.00 0.00 C ATOM 129 CG2 VAL A 10 -10.750 -2.720 6.700 1.00 0.00 C ATOM 0 H VAL A 10 -10.774 0.028 6.672 1.00 0.00 H new ATOM 0 HA VAL A 10 -8.402 -1.521 6.717 1.00 0.00 H new ATOM 0 HB VAL A 10 -10.849 -1.465 4.889 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -10.248 -3.834 4.307 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -8.964 -2.715 3.792 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -8.757 -3.686 5.268 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -11.511 -3.424 6.364 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -9.977 -3.257 7.250 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -11.207 -1.975 7.351 1.00 0.00 H new ATOM 139 N SER A 11 -8.681 0.038 3.810 1.00 0.00 N ATOM 140 CA SER A 11 -7.847 0.551 2.659 1.00 0.00 C ATOM 141 C SER A 11 -6.654 1.366 3.171 1.00 0.00 C ATOM 142 O SER A 11 -5.526 1.143 2.783 1.00 0.00 O ATOM 143 CB SER A 11 -8.715 1.430 1.751 1.00 0.00 C ATOM 144 OG SER A 11 -9.577 0.475 1.140 1.00 0.00 O ATOM 0 H SER A 11 -9.686 0.182 3.709 1.00 0.00 H new ATOM 0 HA SER A 11 -7.468 -0.303 2.097 1.00 0.00 H new ATOM 0 HB2 SER A 11 -9.271 2.176 2.318 1.00 0.00 H new ATOM 0 HB3 SER A 11 -8.118 1.969 1.015 1.00 0.00 H new ATOM 0 HG SER A 11 -10.337 0.294 1.732 1.00 0.00 H new ATOM 150 N SER A 12 -6.914 2.310 4.038 1.00 0.00 N ATOM 151 CA SER A 12 -5.776 3.144 4.587 1.00 0.00 C ATOM 152 C SER A 12 -4.753 2.219 5.268 1.00 0.00 C ATOM 153 O SER A 12 -3.583 2.253 4.955 1.00 0.00 O ATOM 154 CB SER A 12 -6.291 4.142 5.625 1.00 0.00 C ATOM 155 OG SER A 12 -5.115 4.858 6.013 1.00 0.00 O ATOM 0 H SER A 12 -7.842 2.545 4.391 1.00 0.00 H new ATOM 0 HA SER A 12 -5.316 3.687 3.762 1.00 0.00 H new ATOM 0 HB2 SER A 12 -7.045 4.807 5.203 1.00 0.00 H new ATOM 0 HB3 SER A 12 -6.751 3.636 6.474 1.00 0.00 H new ATOM 0 HG SER A 12 -5.349 5.532 6.685 1.00 0.00 H new ATOM 161 N TYR A 13 -5.222 1.424 6.190 1.00 0.00 N ATOM 162 CA TYR A 13 -4.360 0.451 6.943 1.00 0.00 C ATOM 163 C TYR A 13 -3.397 -0.300 5.987 1.00 0.00 C ATOM 164 O TYR A 13 -2.195 -0.261 6.166 1.00 0.00 O ATOM 165 CB TYR A 13 -5.352 -0.489 7.689 1.00 0.00 C ATOM 166 CG TYR A 13 -4.709 -1.844 8.001 1.00 0.00 C ATOM 167 CD1 TYR A 13 -3.624 -1.948 8.844 1.00 0.00 C ATOM 168 CD2 TYR A 13 -5.220 -2.987 7.422 1.00 0.00 C ATOM 169 CE1 TYR A 13 -3.059 -3.186 9.100 1.00 0.00 C ATOM 170 CE2 TYR A 13 -4.648 -4.217 7.685 1.00 0.00 C ATOM 171 CZ TYR A 13 -3.574 -4.317 8.521 1.00 0.00 C ATOM 172 OH TYR A 13 -3.013 -5.543 8.770 1.00 0.00 O ATOM 0 H TYR A 13 -6.204 1.404 6.466 1.00 0.00 H new ATOM 0 HA TYR A 13 -3.700 0.943 7.657 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -5.677 -0.016 8.616 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -6.243 -0.639 7.079 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -3.213 -1.062 9.306 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -6.071 -2.920 6.760 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -2.207 -3.261 9.760 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -5.054 -5.106 7.225 1.00 0.00 H new ATOM 0 HH TYR A 13 -2.037 -5.456 8.803 1.00 0.00 H new ATOM 182 N LEU A 14 -3.989 -0.948 5.017 1.00 0.00 N ATOM 183 CA LEU A 14 -3.240 -1.739 3.971 1.00 0.00 C ATOM 184 C LEU A 14 -1.877 -1.082 3.621 1.00 0.00 C ATOM 185 O LEU A 14 -0.840 -1.716 3.551 1.00 0.00 O ATOM 186 CB LEU A 14 -4.182 -1.834 2.744 1.00 0.00 C ATOM 187 CG LEU A 14 -3.555 -2.681 1.620 1.00 0.00 C ATOM 188 CD1 LEU A 14 -3.425 -4.138 2.071 1.00 0.00 C ATOM 189 CD2 LEU A 14 -4.499 -2.651 0.425 1.00 0.00 C ATOM 0 H LEU A 14 -5.002 -0.966 4.896 1.00 0.00 H new ATOM 0 HA LEU A 14 -2.986 -2.734 4.336 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -5.133 -2.273 3.046 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -4.398 -0.833 2.370 1.00 0.00 H new ATOM 0 HG LEU A 14 -2.572 -2.282 1.370 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -2.981 -4.729 1.270 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -2.790 -4.190 2.955 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -4.412 -4.534 2.310 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -4.078 -3.244 -0.386 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -5.465 -3.065 0.714 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -4.631 -1.622 0.091 1.00 0.00 H new ATOM 201 N GLU A 15 -1.966 0.202 3.414 1.00 0.00 N ATOM 202 CA GLU A 15 -0.773 1.040 3.072 1.00 0.00 C ATOM 203 C GLU A 15 -0.091 1.429 4.404 1.00 0.00 C ATOM 204 O GLU A 15 1.056 1.093 4.623 1.00 0.00 O ATOM 205 CB GLU A 15 -1.277 2.270 2.309 1.00 0.00 C ATOM 206 CG GLU A 15 -0.067 3.222 2.021 1.00 0.00 C ATOM 207 CD GLU A 15 -0.533 4.512 1.369 1.00 0.00 C ATOM 208 OE1 GLU A 15 -1.001 4.401 0.253 1.00 0.00 O ATOM 209 OE2 GLU A 15 -0.387 5.514 2.044 1.00 0.00 O ATOM 0 H GLU A 15 -2.841 0.724 3.468 1.00 0.00 H new ATOM 0 HA GLU A 15 -0.050 0.517 2.446 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -1.748 1.966 1.374 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -2.035 2.791 2.893 1.00 0.00 H new ATOM 0 HG2 GLU A 15 0.452 3.448 2.952 1.00 0.00 H new ATOM 0 HG3 GLU A 15 0.649 2.720 1.371 1.00 0.00 H new ATOM 216 N GLY A 16 -0.824 2.116 5.249 1.00 0.00 N ATOM 217 CA GLY A 16 -0.370 2.601 6.621 1.00 0.00 C ATOM 218 C GLY A 16 0.659 1.674 7.266 1.00 0.00 C ATOM 219 O GLY A 16 1.595 2.064 7.943 1.00 0.00 O ATOM 0 H GLY A 16 -1.785 2.383 5.037 1.00 0.00 H new ATOM 0 HA2 GLY A 16 0.057 3.599 6.525 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -1.237 2.686 7.276 1.00 0.00 H new ATOM 223 N GLN A 17 0.428 0.417 7.046 1.00 0.00 N ATOM 224 CA GLN A 17 1.331 -0.641 7.580 1.00 0.00 C ATOM 225 C GLN A 17 2.460 -0.781 6.494 1.00 0.00 C ATOM 226 O GLN A 17 3.438 -0.058 6.582 1.00 0.00 O ATOM 227 CB GLN A 17 0.429 -1.890 7.764 1.00 0.00 C ATOM 228 CG GLN A 17 1.164 -2.912 8.689 1.00 0.00 C ATOM 229 CD GLN A 17 0.713 -4.331 8.409 1.00 0.00 C ATOM 230 OE1 GLN A 17 -0.356 -4.766 8.764 1.00 0.00 O ATOM 231 NE2 GLN A 17 1.495 -5.106 7.762 1.00 0.00 N ATOM 0 H GLN A 17 -0.364 0.066 6.508 1.00 0.00 H new ATOM 0 HA GLN A 17 1.815 -0.452 8.538 1.00 0.00 H new ATOM 0 HB2 GLN A 17 -0.527 -1.604 8.203 1.00 0.00 H new ATOM 0 HB3 GLN A 17 0.212 -2.344 6.797 1.00 0.00 H new ATOM 0 HG2 GLN A 17 2.241 -2.834 8.538 1.00 0.00 H new ATOM 0 HG3 GLN A 17 0.970 -2.666 9.733 1.00 0.00 H new ATOM 0 HE21 GLN A 17 2.405 -4.767 7.449 1.00 0.00 H new ATOM 0 HE22 GLN A 17 1.210 -6.064 7.558 1.00 0.00 H new ATOM 240 N ALA A 18 2.288 -1.654 5.537 1.00 0.00 N ATOM 241 CA ALA A 18 3.276 -1.902 4.420 1.00 0.00 C ATOM 242 C ALA A 18 4.288 -0.749 4.113 1.00 0.00 C ATOM 243 O ALA A 18 5.489 -0.932 3.992 1.00 0.00 O ATOM 244 CB ALA A 18 2.405 -2.253 3.192 1.00 0.00 C ATOM 0 H ALA A 18 1.457 -2.243 5.474 1.00 0.00 H new ATOM 0 HA ALA A 18 3.953 -2.702 4.719 1.00 0.00 H new ATOM 0 HB1 ALA A 18 3.048 -2.448 2.334 1.00 0.00 H new ATOM 0 HB2 ALA A 18 1.810 -3.140 3.409 1.00 0.00 H new ATOM 0 HB3 ALA A 18 1.742 -1.418 2.966 1.00 0.00 H new ATOM 250 N ALA A 19 3.722 0.420 3.985 1.00 0.00 N ATOM 251 CA ALA A 19 4.458 1.689 3.692 1.00 0.00 C ATOM 252 C ALA A 19 5.842 1.807 4.383 1.00 0.00 C ATOM 253 O ALA A 19 6.774 2.361 3.837 1.00 0.00 O ATOM 254 CB ALA A 19 3.489 2.819 4.105 1.00 0.00 C ATOM 0 H ALA A 19 2.715 0.554 4.078 1.00 0.00 H new ATOM 0 HA ALA A 19 4.722 1.736 2.636 1.00 0.00 H new ATOM 0 HB1 ALA A 19 3.957 3.786 3.920 1.00 0.00 H new ATOM 0 HB2 ALA A 19 2.571 2.743 3.522 1.00 0.00 H new ATOM 0 HB3 ALA A 19 3.253 2.727 5.165 1.00 0.00 H new ATOM 260 N LYS A 20 5.930 1.270 5.569 1.00 0.00 N ATOM 261 CA LYS A 20 7.217 1.324 6.346 1.00 0.00 C ATOM 262 C LYS A 20 8.021 -0.004 6.334 1.00 0.00 C ATOM 263 O LYS A 20 9.181 0.024 5.979 1.00 0.00 O ATOM 264 CB LYS A 20 6.771 1.824 7.776 1.00 0.00 C ATOM 265 CG LYS A 20 7.061 0.860 8.981 1.00 0.00 C ATOM 266 CD LYS A 20 5.875 1.024 9.966 1.00 0.00 C ATOM 267 CE LYS A 20 4.660 0.325 9.339 1.00 0.00 C ATOM 268 NZ LYS A 20 3.433 1.072 9.745 1.00 0.00 N ATOM 0 H LYS A 20 5.164 0.791 6.043 1.00 0.00 H new ATOM 0 HA LYS A 20 7.946 1.999 5.898 1.00 0.00 H new ATOM 0 HB2 LYS A 20 7.266 2.775 7.974 1.00 0.00 H new ATOM 0 HB3 LYS A 20 5.699 2.022 7.749 1.00 0.00 H new ATOM 0 HG2 LYS A 20 7.144 -0.172 8.641 1.00 0.00 H new ATOM 0 HG3 LYS A 20 8.005 1.114 9.463 1.00 0.00 H new ATOM 0 HD2 LYS A 20 6.115 0.583 10.933 1.00 0.00 H new ATOM 0 HD3 LYS A 20 5.664 2.079 10.141 1.00 0.00 H new ATOM 0 HE2 LYS A 20 4.751 0.305 8.253 1.00 0.00 H new ATOM 0 HE3 LYS A 20 4.603 -0.711 9.673 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 2.823 0.453 10.316 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 3.703 1.905 10.306 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 2.917 1.379 8.896 1.00 0.00 H new ATOM 282 N GLU A 21 7.471 -1.129 6.689 1.00 0.00 N ATOM 283 CA GLU A 21 8.279 -2.402 6.665 1.00 0.00 C ATOM 284 C GLU A 21 9.061 -2.592 5.341 1.00 0.00 C ATOM 285 O GLU A 21 10.164 -3.110 5.322 1.00 0.00 O ATOM 286 CB GLU A 21 7.318 -3.603 6.926 1.00 0.00 C ATOM 287 CG GLU A 21 5.941 -3.453 6.197 1.00 0.00 C ATOM 288 CD GLU A 21 4.848 -2.959 7.136 1.00 0.00 C ATOM 289 OE1 GLU A 21 5.080 -2.006 7.857 1.00 0.00 O ATOM 290 OE2 GLU A 21 3.811 -3.578 7.081 1.00 0.00 O ATOM 0 H GLU A 21 6.504 -1.234 6.995 1.00 0.00 H new ATOM 0 HA GLU A 21 9.034 -2.346 7.449 1.00 0.00 H new ATOM 0 HB2 GLU A 21 7.799 -4.524 6.597 1.00 0.00 H new ATOM 0 HB3 GLU A 21 7.147 -3.698 7.998 1.00 0.00 H new ATOM 0 HG2 GLU A 21 6.046 -2.757 5.365 1.00 0.00 H new ATOM 0 HG3 GLU A 21 5.648 -4.414 5.774 1.00 0.00 H new ATOM 297 N PHE A 22 8.480 -2.150 4.256 1.00 0.00 N ATOM 298 CA PHE A 22 9.148 -2.280 2.923 1.00 0.00 C ATOM 299 C PHE A 22 10.161 -1.118 2.819 1.00 0.00 C ATOM 300 O PHE A 22 11.254 -1.269 2.307 1.00 0.00 O ATOM 301 CB PHE A 22 8.030 -2.211 1.854 1.00 0.00 C ATOM 302 CG PHE A 22 8.494 -2.689 0.462 1.00 0.00 C ATOM 303 CD1 PHE A 22 9.630 -3.459 0.263 1.00 0.00 C ATOM 304 CD2 PHE A 22 7.740 -2.342 -0.639 1.00 0.00 C ATOM 305 CE1 PHE A 22 9.996 -3.867 -0.998 1.00 0.00 C ATOM 306 CE2 PHE A 22 8.104 -2.751 -1.906 1.00 0.00 C ATOM 307 CZ PHE A 22 9.236 -3.514 -2.084 1.00 0.00 C ATOM 0 H PHE A 22 7.564 -1.701 4.234 1.00 0.00 H new ATOM 0 HA PHE A 22 9.691 -3.215 2.782 1.00 0.00 H new ATOM 0 HB2 PHE A 22 7.187 -2.821 2.179 1.00 0.00 H new ATOM 0 HB3 PHE A 22 7.671 -1.185 1.778 1.00 0.00 H new ATOM 0 HD1 PHE A 22 10.236 -3.742 1.111 1.00 0.00 H new ATOM 0 HD2 PHE A 22 6.852 -1.742 -0.508 1.00 0.00 H new ATOM 0 HE1 PHE A 22 10.884 -4.467 -1.134 1.00 0.00 H new ATOM 0 HE2 PHE A 22 7.501 -2.473 -2.758 1.00 0.00 H new ATOM 0 HZ PHE A 22 9.524 -3.833 -3.075 1.00 0.00 H new ATOM 317 N ILE A 23 9.805 0.042 3.309 1.00 0.00 N ATOM 318 CA ILE A 23 10.781 1.190 3.231 1.00 0.00 C ATOM 319 C ILE A 23 12.057 0.659 3.945 1.00 0.00 C ATOM 320 O ILE A 23 13.189 0.784 3.515 1.00 0.00 O ATOM 321 CB ILE A 23 10.148 2.454 3.948 1.00 0.00 C ATOM 322 CG1 ILE A 23 10.544 3.725 3.165 1.00 0.00 C ATOM 323 CG2 ILE A 23 10.665 2.694 5.394 1.00 0.00 C ATOM 324 CD1 ILE A 23 9.788 3.758 1.807 1.00 0.00 C ATOM 0 H ILE A 23 8.909 0.249 3.749 1.00 0.00 H new ATOM 0 HA ILE A 23 11.019 1.511 2.217 1.00 0.00 H new ATOM 0 HB ILE A 23 9.076 2.259 3.979 1.00 0.00 H new ATOM 0 HG12 ILE A 23 10.303 4.614 3.748 1.00 0.00 H new ATOM 0 HG13 ILE A 23 11.620 3.738 2.994 1.00 0.00 H new ATOM 0 HG21 ILE A 23 10.182 3.577 5.811 1.00 0.00 H new ATOM 0 HG22 ILE A 23 10.432 1.827 6.012 1.00 0.00 H new ATOM 0 HG23 ILE A 23 11.744 2.846 5.374 1.00 0.00 H new ATOM 0 HD11 ILE A 23 10.069 4.656 1.256 1.00 0.00 H new ATOM 0 HD12 ILE A 23 10.051 2.876 1.223 1.00 0.00 H new ATOM 0 HD13 ILE A 23 8.713 3.765 1.989 1.00 0.00 H new ATOM 336 N ALA A 24 11.821 0.016 5.054 1.00 0.00 N ATOM 337 CA ALA A 24 12.902 -0.584 5.893 1.00 0.00 C ATOM 338 C ALA A 24 13.519 -1.871 5.227 1.00 0.00 C ATOM 339 O ALA A 24 14.065 -2.738 5.884 1.00 0.00 O ATOM 340 CB ALA A 24 12.232 -0.857 7.253 1.00 0.00 C ATOM 0 H ALA A 24 10.883 -0.125 5.430 1.00 0.00 H new ATOM 0 HA ALA A 24 13.760 0.079 6.007 1.00 0.00 H new ATOM 0 HB1 ALA A 24 12.958 -1.300 7.934 1.00 0.00 H new ATOM 0 HB2 ALA A 24 11.866 0.080 7.673 1.00 0.00 H new ATOM 0 HB3 ALA A 24 11.397 -1.544 7.116 1.00 0.00 H new ATOM 346 N TRP A 25 13.392 -1.924 3.934 1.00 0.00 N ATOM 347 CA TRP A 25 13.893 -3.017 3.032 1.00 0.00 C ATOM 348 C TRP A 25 14.716 -2.235 1.973 1.00 0.00 C ATOM 349 O TRP A 25 15.911 -2.339 1.808 1.00 0.00 O ATOM 350 CB TRP A 25 12.677 -3.730 2.378 1.00 0.00 C ATOM 351 CG TRP A 25 13.124 -5.011 1.684 1.00 0.00 C ATOM 352 CD1 TRP A 25 13.113 -6.200 2.297 1.00 0.00 C ATOM 353 CD2 TRP A 25 13.594 -5.164 0.432 1.00 0.00 C ATOM 354 NE1 TRP A 25 13.584 -7.030 1.381 1.00 0.00 N ATOM 355 CE2 TRP A 25 13.906 -6.497 0.215 1.00 0.00 C ATOM 356 CE3 TRP A 25 13.784 -4.233 -0.578 1.00 0.00 C ATOM 357 CZ2 TRP A 25 14.412 -6.907 -1.011 1.00 0.00 C ATOM 358 CZ3 TRP A 25 14.291 -4.634 -1.814 1.00 0.00 C ATOM 359 CH2 TRP A 25 14.606 -5.974 -2.033 1.00 0.00 C ATOM 0 H TRP A 25 12.917 -1.186 3.415 1.00 0.00 H new ATOM 0 HA TRP A 25 14.478 -3.788 3.534 1.00 0.00 H new ATOM 0 HB2 TRP A 25 11.931 -3.962 3.138 1.00 0.00 H new ATOM 0 HB3 TRP A 25 12.202 -3.065 1.657 1.00 0.00 H new ATOM 0 HD1 TRP A 25 12.794 -6.429 3.303 1.00 0.00 H new ATOM 0 HE1 TRP A 25 13.693 -8.027 1.565 1.00 0.00 H new ATOM 0 HE3 TRP A 25 13.539 -3.195 -0.407 1.00 0.00 H new ATOM 0 HZ2 TRP A 25 14.656 -7.946 -1.175 1.00 0.00 H new ATOM 0 HZ3 TRP A 25 14.439 -3.908 -2.600 1.00 0.00 H new ATOM 0 HH2 TRP A 25 14.998 -6.290 -2.988 1.00 0.00 H new ATOM 370 N LEU A 26 13.968 -1.417 1.302 1.00 0.00 N ATOM 371 CA LEU A 26 14.444 -0.514 0.205 1.00 0.00 C ATOM 372 C LEU A 26 15.549 0.475 0.669 1.00 0.00 C ATOM 373 O LEU A 26 16.425 0.866 -0.071 1.00 0.00 O ATOM 374 CB LEU A 26 13.147 0.172 -0.291 1.00 0.00 C ATOM 375 CG LEU A 26 12.121 -0.922 -0.694 1.00 0.00 C ATOM 376 CD1 LEU A 26 10.756 -0.298 -0.816 1.00 0.00 C ATOM 377 CD2 LEU A 26 12.491 -1.509 -2.051 1.00 0.00 C ATOM 0 H LEU A 26 12.968 -1.327 1.480 1.00 0.00 H new ATOM 0 HA LEU A 26 14.946 -1.053 -0.598 1.00 0.00 H new ATOM 0 HB2 LEU A 26 12.733 0.807 0.493 1.00 0.00 H new ATOM 0 HB3 LEU A 26 13.364 0.817 -1.142 1.00 0.00 H new ATOM 0 HG LEU A 26 12.124 -1.704 0.065 1.00 0.00 H new ATOM 0 HD11 LEU A 26 10.031 -1.061 -1.099 1.00 0.00 H new ATOM 0 HD12 LEU A 26 10.469 0.139 0.141 1.00 0.00 H new ATOM 0 HD13 LEU A 26 10.779 0.481 -1.578 1.00 0.00 H new ATOM 0 HD21 LEU A 26 11.766 -2.275 -2.326 1.00 0.00 H new ATOM 0 HD22 LEU A 26 12.487 -0.719 -2.802 1.00 0.00 H new ATOM 0 HD23 LEU A 26 13.485 -1.953 -1.997 1.00 0.00 H new ATOM 389 N VAL A 27 15.456 0.848 1.911 1.00 0.00 N ATOM 390 CA VAL A 27 16.421 1.800 2.571 1.00 0.00 C ATOM 391 C VAL A 27 17.356 1.080 3.568 1.00 0.00 C ATOM 392 O VAL A 27 18.511 1.428 3.705 1.00 0.00 O ATOM 393 CB VAL A 27 15.601 2.885 3.318 1.00 0.00 C ATOM 394 CG1 VAL A 27 16.543 3.942 3.919 1.00 0.00 C ATOM 395 CG2 VAL A 27 14.666 3.614 2.346 1.00 0.00 C ATOM 0 H VAL A 27 14.718 0.521 2.534 1.00 0.00 H new ATOM 0 HA VAL A 27 17.051 2.245 1.801 1.00 0.00 H new ATOM 0 HB VAL A 27 15.028 2.385 4.099 1.00 0.00 H new ATOM 0 HG11 VAL A 27 15.956 4.698 4.441 1.00 0.00 H new ATOM 0 HG12 VAL A 27 17.225 3.464 4.622 1.00 0.00 H new ATOM 0 HG13 VAL A 27 17.116 4.414 3.121 1.00 0.00 H new ATOM 0 HG21 VAL A 27 14.098 4.372 2.886 1.00 0.00 H new ATOM 0 HG22 VAL A 27 15.255 4.092 1.563 1.00 0.00 H new ATOM 0 HG23 VAL A 27 13.979 2.898 1.896 1.00 0.00 H new ATOM 405 N LYS A 28 16.812 0.096 4.232 1.00 0.00 N ATOM 406 CA LYS A 28 17.580 -0.715 5.253 1.00 0.00 C ATOM 407 C LYS A 28 17.823 -2.226 4.884 1.00 0.00 C ATOM 408 O LYS A 28 18.074 -3.049 5.742 1.00 0.00 O ATOM 409 CB LYS A 28 16.751 -0.504 6.563 1.00 0.00 C ATOM 410 CG LYS A 28 17.397 -1.145 7.833 1.00 0.00 C ATOM 411 CD LYS A 28 16.349 -2.090 8.513 1.00 0.00 C ATOM 412 CE LYS A 28 16.149 -3.343 7.662 1.00 0.00 C ATOM 413 NZ LYS A 28 14.869 -3.984 8.087 1.00 0.00 N ATOM 0 H LYS A 28 15.842 -0.196 4.114 1.00 0.00 H new ATOM 0 HA LYS A 28 18.613 -0.377 5.337 1.00 0.00 H new ATOM 0 HB2 LYS A 28 16.624 0.565 6.733 1.00 0.00 H new ATOM 0 HB3 LYS A 28 15.755 -0.925 6.423 1.00 0.00 H new ATOM 0 HG2 LYS A 28 18.290 -1.707 7.559 1.00 0.00 H new ATOM 0 HG3 LYS A 28 17.711 -0.368 8.529 1.00 0.00 H new ATOM 0 HD2 LYS A 28 16.690 -2.368 9.510 1.00 0.00 H new ATOM 0 HD3 LYS A 28 15.400 -1.567 8.635 1.00 0.00 H new ATOM 0 HE2 LYS A 28 16.114 -3.084 6.604 1.00 0.00 H new ATOM 0 HE3 LYS A 28 16.983 -4.032 7.794 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 14.993 -5.016 8.122 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 14.602 -3.635 9.030 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 14.120 -3.748 7.405 1.00 0.00 H new ATOM 427 N GLY A 29 17.727 -2.553 3.627 1.00 0.00 N ATOM 428 CA GLY A 29 17.944 -3.978 3.122 1.00 0.00 C ATOM 429 C GLY A 29 19.030 -4.077 2.041 1.00 0.00 C ATOM 430 O GLY A 29 19.425 -5.157 1.653 1.00 0.00 O ATOM 0 H GLY A 29 17.501 -1.885 2.890 1.00 0.00 H new ATOM 0 HA2 GLY A 29 18.217 -4.617 3.962 1.00 0.00 H new ATOM 0 HA3 GLY A 29 17.006 -4.362 2.722 1.00 0.00 H new ATOM 434 N ARG A 30 19.434 -2.918 1.616 1.00 0.00 N ATOM 435 CA ARG A 30 20.489 -2.729 0.563 1.00 0.00 C ATOM 436 C ARG A 30 21.720 -1.936 1.129 1.00 0.00 C ATOM 437 O ARG A 30 21.729 -1.668 2.325 1.00 0.00 O ATOM 438 CB ARG A 30 19.769 -1.989 -0.632 1.00 0.00 C ATOM 439 CG ARG A 30 19.918 -0.424 -0.591 1.00 0.00 C ATOM 440 CD ARG A 30 19.511 0.141 0.766 1.00 0.00 C ATOM 441 NE ARG A 30 20.437 1.299 1.009 1.00 0.00 N ATOM 442 CZ ARG A 30 21.355 1.155 1.867 1.00 0.00 C ATOM 443 NH1 ARG A 30 22.436 0.675 1.496 1.00 0.00 N ATOM 444 NH2 ARG A 30 21.140 1.485 3.049 1.00 0.00 N ATOM 445 OXT ARG A 30 22.607 -1.617 0.347 1.00 0.00 O ATOM 0 H ARG A 30 19.058 -2.039 1.972 1.00 0.00 H new ATOM 0 HA ARG A 30 20.907 -3.676 0.223 1.00 0.00 H new ATOM 0 HB2 ARG A 30 20.175 -2.359 -1.574 1.00 0.00 H new ATOM 0 HB3 ARG A 30 18.709 -2.244 -0.620 1.00 0.00 H new ATOM 0 HG2 ARG A 30 20.951 -0.150 -0.805 1.00 0.00 H new ATOM 0 HG3 ARG A 30 19.302 0.022 -1.372 1.00 0.00 H new ATOM 0 HD2 ARG A 30 18.470 0.464 0.761 1.00 0.00 H new ATOM 0 HD3 ARG A 30 19.607 -0.611 1.550 1.00 0.00 H new ATOM 0 HE ARG A 30 20.329 2.175 0.497 1.00 0.00 H new ATOM 0 HH11 ARG A 30 22.567 0.408 0.520 1.00 0.00 H new ATOM 0 HH12 ARG A 30 23.194 0.547 2.166 1.00 0.00 H new ATOM 0 HH21 ARG A 30 20.232 1.866 3.315 1.00 0.00 H new ATOM 0 HH22 ARG A 30 21.872 1.374 3.751 1.00 0.00 H new TER 459 ARG A 30