USER MOD reduce.3.24.130724 H: found=0, std=0, add=418, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 418 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 39 LYS NZ :NH3+ -105:sc= 0.192 (180deg=0.4) USER MOD Set 1.2: A 42 ASN :FLIP amide:sc= -3.15 F(o=-4.2!,f=-3) USER MOD Set 2.1: A 29 GLN : amide:sc= -0.276 K(o=-0.27,f=-4.1!) USER MOD Set 2.2: A 30 THR OG1 : rot 180:sc= 0.00188 USER MOD Single : A 1 ASP N :NH3+ -174:sc= 0 (180deg=-0.0137) USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 9 THR OG1 : rot -119:sc= 1.29 USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 22 ASN :FLIP amide:sc= -1.47! C(o=-3.1!,f=-1.5!) USER MOD Single : A 24 LYS NZ :NH3+ -165:sc= -0.0287 (180deg=-0.235) USER MOD Single : A 33 TYR OH : rot 180:sc= -0.808 USER MOD Single : A 41 ASN :FLIP amide:sc= -3.92! C(o=-9.9!,f=-3.9!) USER MOD Single : A 44 LYS NZ :NH3+ -175:sc= 0 (180deg=-0.0399) USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD Single : A 50 MET CE :methyl -167:sc= -1.68! (180deg=-1.75!) USER MOD Single : A 52 THR OG1 : rot -170:sc= -0.0738 USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -7.103 16.440 4.810 1.00 0.00 N ATOM 2 CA ASP A 1 -7.774 15.278 4.166 1.00 0.00 C ATOM 3 C ASP A 1 -6.776 14.433 3.381 1.00 0.00 C ATOM 4 O ASP A 1 -5.902 14.971 2.695 1.00 0.00 O ATOM 5 CB ASP A 1 -8.877 15.793 3.232 1.00 0.00 C ATOM 6 CG ASP A 1 -10.017 16.467 3.978 1.00 0.00 C ATOM 7 OD1 ASP A 1 -10.671 15.791 4.801 1.00 0.00 O ATOM 8 OD2 ASP A 1 -10.255 17.668 3.737 1.00 0.00 O ATOM 0 H1 ASP A 1 -7.782 16.939 5.419 1.00 0.00 H new ATOM 0 H2 ASP A 1 -6.304 16.105 5.385 1.00 0.00 H new ATOM 0 H3 ASP A 1 -6.753 17.089 4.077 1.00 0.00 H new ATOM 0 HA ASP A 1 -8.208 14.647 4.941 1.00 0.00 H new ATOM 0 HB2 ASP A 1 -8.445 16.500 2.523 1.00 0.00 H new ATOM 0 HB3 ASP A 1 -9.272 14.960 2.651 1.00 0.00 H new ATOM 15 N PHE A 2 -6.918 13.109 3.493 1.00 0.00 N ATOM 16 CA PHE A 2 -6.036 12.166 2.800 1.00 0.00 C ATOM 17 C PHE A 2 -6.847 11.132 1.994 1.00 0.00 C ATOM 18 O PHE A 2 -8.043 11.324 1.756 1.00 0.00 O ATOM 19 CB PHE A 2 -5.069 11.481 3.806 1.00 0.00 C ATOM 20 CG PHE A 2 -5.709 10.862 5.040 1.00 0.00 C ATOM 21 CD1 PHE A 2 -6.699 9.888 4.938 1.00 0.00 C ATOM 22 CD2 PHE A 2 -5.300 11.256 6.304 1.00 0.00 C ATOM 23 CE1 PHE A 2 -7.263 9.330 6.068 1.00 0.00 C ATOM 24 CE2 PHE A 2 -5.861 10.699 7.437 1.00 0.00 C ATOM 25 CZ PHE A 2 -6.846 9.734 7.318 1.00 0.00 C ATOM 0 H PHE A 2 -7.640 12.664 4.060 1.00 0.00 H new ATOM 0 HA PHE A 2 -5.431 12.725 2.086 1.00 0.00 H new ATOM 0 HB2 PHE A 2 -4.521 10.701 3.277 1.00 0.00 H new ATOM 0 HB3 PHE A 2 -4.337 12.219 4.134 1.00 0.00 H new ATOM 0 HD1 PHE A 2 -7.030 9.565 3.962 1.00 0.00 H new ATOM 0 HD2 PHE A 2 -4.532 12.009 6.405 1.00 0.00 H new ATOM 0 HE1 PHE A 2 -8.031 8.577 5.972 1.00 0.00 H new ATOM 0 HE2 PHE A 2 -5.531 11.016 8.415 1.00 0.00 H new ATOM 0 HZ PHE A 2 -7.287 9.299 8.203 1.00 0.00 H new ATOM 35 N CYS A 3 -6.171 10.035 1.577 1.00 0.00 N ATOM 36 CA CYS A 3 -6.763 8.922 0.792 1.00 0.00 C ATOM 37 C CYS A 3 -7.048 9.321 -0.664 1.00 0.00 C ATOM 38 O CYS A 3 -6.817 8.524 -1.575 1.00 0.00 O ATOM 39 CB CYS A 3 -8.032 8.346 1.449 1.00 0.00 C ATOM 40 SG CYS A 3 -8.561 6.747 0.746 1.00 0.00 S ATOM 0 H CYS A 3 -5.181 9.895 1.780 1.00 0.00 H new ATOM 0 HA CYS A 3 -6.008 8.136 0.783 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -7.853 8.222 2.517 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -8.844 9.066 1.343 1.00 0.00 H new ATOM 45 N LEU A 4 -7.534 10.555 -0.873 1.00 0.00 N ATOM 46 CA LEU A 4 -7.842 11.069 -2.219 1.00 0.00 C ATOM 47 C LEU A 4 -6.580 11.542 -2.962 1.00 0.00 C ATOM 48 O LEU A 4 -6.651 11.914 -4.139 1.00 0.00 O ATOM 49 CB LEU A 4 -8.849 12.226 -2.124 1.00 0.00 C ATOM 50 CG LEU A 4 -10.292 11.835 -1.778 1.00 0.00 C ATOM 51 CD1 LEU A 4 -11.031 13.022 -1.180 1.00 0.00 C ATOM 52 CD2 LEU A 4 -11.033 11.334 -3.016 1.00 0.00 C ATOM 0 H LEU A 4 -7.723 11.219 -0.123 1.00 0.00 H new ATOM 0 HA LEU A 4 -8.274 10.246 -2.789 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -8.494 12.930 -1.371 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -8.855 12.755 -3.077 1.00 0.00 H new ATOM 0 HG LEU A 4 -10.257 11.029 -1.045 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -12.053 12.730 -0.939 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -10.523 13.347 -0.272 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -11.047 13.841 -1.900 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -12.053 11.063 -2.745 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -11.055 12.121 -3.770 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -10.520 10.460 -3.418 1.00 0.00 H new ATOM 64 N GLU A 5 -5.435 11.520 -2.268 1.00 0.00 N ATOM 65 CA GLU A 5 -4.158 11.943 -2.851 1.00 0.00 C ATOM 66 C GLU A 5 -3.373 10.741 -3.402 1.00 0.00 C ATOM 67 O GLU A 5 -3.522 9.625 -2.896 1.00 0.00 O ATOM 68 CB GLU A 5 -3.307 12.684 -1.812 1.00 0.00 C ATOM 69 CG GLU A 5 -3.881 14.034 -1.386 1.00 0.00 C ATOM 70 CD GLU A 5 -3.030 14.768 -0.352 1.00 0.00 C ATOM 71 OE1 GLU A 5 -1.971 14.237 0.056 1.00 0.00 O ATOM 72 OE2 GLU A 5 -3.429 15.881 0.050 1.00 0.00 O ATOM 0 H GLU A 5 -5.368 11.212 -1.298 1.00 0.00 H new ATOM 0 HA GLU A 5 -4.382 12.619 -3.676 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -3.198 12.053 -0.930 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -2.308 12.838 -2.219 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -3.990 14.666 -2.267 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -4.880 13.881 -0.978 1.00 0.00 H new ATOM 79 N PRO A 6 -2.517 10.948 -4.454 1.00 0.00 N ATOM 80 CA PRO A 6 -1.712 9.863 -5.063 1.00 0.00 C ATOM 81 C PRO A 6 -0.625 9.311 -4.109 1.00 0.00 C ATOM 82 O PRO A 6 -0.382 9.912 -3.058 1.00 0.00 O ATOM 83 CB PRO A 6 -1.071 10.537 -6.286 1.00 0.00 C ATOM 84 CG PRO A 6 -1.058 11.994 -5.973 1.00 0.00 C ATOM 85 CD PRO A 6 -2.274 12.248 -5.132 1.00 0.00 C ATOM 0 HA PRO A 6 -2.325 8.996 -5.309 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -0.062 10.163 -6.457 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -1.643 10.335 -7.191 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -0.149 12.270 -5.438 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -1.084 12.589 -6.886 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -2.102 13.048 -4.412 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -3.127 12.546 -5.742 1.00 0.00 H new ATOM 93 N PRO A 7 0.050 8.161 -4.449 1.00 0.00 N ATOM 94 CA PRO A 7 1.106 7.562 -3.598 1.00 0.00 C ATOM 95 C PRO A 7 2.268 8.522 -3.316 1.00 0.00 C ATOM 96 O PRO A 7 2.805 9.145 -4.238 1.00 0.00 O ATOM 97 CB PRO A 7 1.570 6.355 -4.429 1.00 0.00 C ATOM 98 CG PRO A 7 1.188 6.686 -5.819 1.00 0.00 C ATOM 99 CD PRO A 7 -0.140 7.341 -5.669 1.00 0.00 C ATOM 0 HA PRO A 7 0.736 7.301 -2.606 1.00 0.00 H new ATOM 0 HB2 PRO A 7 2.646 6.203 -4.340 1.00 0.00 H new ATOM 0 HB3 PRO A 7 1.089 5.436 -4.095 1.00 0.00 H new ATOM 0 HG2 PRO A 7 1.913 7.352 -6.287 1.00 0.00 H new ATOM 0 HG3 PRO A 7 1.127 5.793 -6.442 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -0.392 7.953 -6.535 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -0.942 6.612 -5.549 1.00 0.00 H new ATOM 107 N TYR A 8 2.625 8.646 -2.035 1.00 0.00 N ATOM 108 CA TYR A 8 3.699 9.545 -1.610 1.00 0.00 C ATOM 109 C TYR A 8 5.052 8.832 -1.475 1.00 0.00 C ATOM 110 O TYR A 8 6.081 9.509 -1.443 1.00 0.00 O ATOM 111 CB TYR A 8 3.304 10.256 -0.286 1.00 0.00 C ATOM 112 CG TYR A 8 4.431 10.994 0.446 1.00 0.00 C ATOM 113 CD1 TYR A 8 5.283 11.875 -0.225 1.00 0.00 C ATOM 114 CD2 TYR A 8 4.657 10.776 1.804 1.00 0.00 C ATOM 115 CE1 TYR A 8 6.316 12.509 0.430 1.00 0.00 C ATOM 116 CE2 TYR A 8 5.688 11.417 2.466 1.00 0.00 C ATOM 117 CZ TYR A 8 6.514 12.280 1.776 1.00 0.00 C ATOM 118 OH TYR A 8 7.544 12.913 2.433 1.00 0.00 O ATOM 0 H TYR A 8 2.183 8.133 -1.272 1.00 0.00 H new ATOM 0 HA TYR A 8 3.828 10.293 -2.392 1.00 0.00 H new ATOM 0 HB2 TYR A 8 2.511 10.971 -0.504 1.00 0.00 H new ATOM 0 HB3 TYR A 8 2.885 9.512 0.391 1.00 0.00 H new ATOM 0 HD1 TYR A 8 5.129 12.063 -1.277 1.00 0.00 H new ATOM 0 HD2 TYR A 8 4.017 10.096 2.347 1.00 0.00 H new ATOM 0 HE1 TYR A 8 6.968 13.182 -0.108 1.00 0.00 H new ATOM 0 HE2 TYR A 8 5.846 11.243 3.520 1.00 0.00 H new ATOM 0 HH TYR A 8 7.545 12.644 3.375 1.00 0.00 H new ATOM 128 N THR A 9 5.048 7.490 -1.346 1.00 0.00 N ATOM 129 CA THR A 9 6.270 6.684 -1.141 1.00 0.00 C ATOM 130 C THR A 9 7.506 7.569 -1.324 1.00 0.00 C ATOM 131 O THR A 9 8.079 8.043 -0.338 1.00 0.00 O ATOM 132 CB THR A 9 6.269 5.476 -2.111 1.00 0.00 C ATOM 133 OG1 THR A 9 4.965 4.937 -2.233 1.00 0.00 O ATOM 134 CG2 THR A 9 7.176 4.335 -1.685 1.00 0.00 C ATOM 0 H THR A 9 4.195 6.932 -1.381 1.00 0.00 H new ATOM 0 HA THR A 9 6.293 6.289 -0.125 1.00 0.00 H new ATOM 0 HB THR A 9 6.640 5.880 -3.053 1.00 0.00 H new ATOM 0 HG1 THR A 9 4.966 4.005 -1.929 1.00 0.00 H new ATOM 0 HG21 THR A 9 7.117 3.530 -2.418 1.00 0.00 H new ATOM 0 HG22 THR A 9 8.204 4.692 -1.620 1.00 0.00 H new ATOM 0 HG23 THR A 9 6.859 3.963 -0.711 1.00 0.00 H new ATOM 142 N GLY A 10 7.890 7.801 -2.568 1.00 0.00 N ATOM 143 CA GLY A 10 9.041 8.649 -2.850 1.00 0.00 C ATOM 144 C GLY A 10 10.094 7.945 -3.703 1.00 0.00 C ATOM 145 O GLY A 10 9.770 6.964 -4.379 1.00 0.00 O ATOM 0 H GLY A 10 7.428 7.419 -3.393 1.00 0.00 H new ATOM 0 HA2 GLY A 10 8.706 9.551 -3.363 1.00 0.00 H new ATOM 0 HA3 GLY A 10 9.493 8.966 -1.910 1.00 0.00 H new ATOM 149 N PRO A 11 11.379 8.419 -3.702 1.00 0.00 N ATOM 150 CA PRO A 11 12.465 7.806 -4.494 1.00 0.00 C ATOM 151 C PRO A 11 13.040 6.530 -3.848 1.00 0.00 C ATOM 152 O PRO A 11 14.099 6.037 -4.258 1.00 0.00 O ATOM 153 CB PRO A 11 13.541 8.910 -4.551 1.00 0.00 C ATOM 154 CG PRO A 11 12.959 10.102 -3.855 1.00 0.00 C ATOM 155 CD PRO A 11 11.885 9.579 -2.950 1.00 0.00 C ATOM 0 HA PRO A 11 12.108 7.483 -5.472 1.00 0.00 H new ATOM 0 HB2 PRO A 11 14.459 8.584 -4.062 1.00 0.00 H new ATOM 0 HB3 PRO A 11 13.798 9.149 -5.583 1.00 0.00 H new ATOM 0 HG2 PRO A 11 13.723 10.631 -3.286 1.00 0.00 H new ATOM 0 HG3 PRO A 11 12.550 10.811 -4.575 1.00 0.00 H new ATOM 0 HD2 PRO A 11 12.279 9.291 -1.975 1.00 0.00 H new ATOM 0 HD3 PRO A 11 11.106 10.320 -2.773 1.00 0.00 H new ATOM 163 N CYS A 12 12.328 6.005 -2.842 1.00 0.00 N ATOM 164 CA CYS A 12 12.743 4.797 -2.127 1.00 0.00 C ATOM 165 C CYS A 12 12.075 3.554 -2.720 1.00 0.00 C ATOM 166 O CYS A 12 12.759 2.638 -3.183 1.00 0.00 O ATOM 167 CB CYS A 12 12.394 4.941 -0.642 1.00 0.00 C ATOM 168 SG CYS A 12 13.018 6.474 0.109 1.00 0.00 S ATOM 0 H CYS A 12 11.453 6.405 -2.504 1.00 0.00 H new ATOM 0 HA CYS A 12 13.821 4.675 -2.233 1.00 0.00 H new ATOM 0 HB2 CYS A 12 11.311 4.905 -0.527 1.00 0.00 H new ATOM 0 HB3 CYS A 12 12.800 4.088 -0.098 1.00 0.00 H new ATOM 173 N LYS A 13 10.724 3.538 -2.703 1.00 0.00 N ATOM 174 CA LYS A 13 9.903 2.431 -3.231 1.00 0.00 C ATOM 175 C LYS A 13 10.232 1.090 -2.561 1.00 0.00 C ATOM 176 O LYS A 13 11.123 0.351 -3.004 1.00 0.00 O ATOM 177 CB LYS A 13 10.015 2.317 -4.773 1.00 0.00 C ATOM 178 CG LYS A 13 9.447 3.508 -5.547 1.00 0.00 C ATOM 179 CD LYS A 13 7.921 3.507 -5.573 1.00 0.00 C ATOM 180 CE LYS A 13 7.377 4.698 -6.346 1.00 0.00 C ATOM 181 NZ LYS A 13 5.888 4.708 -6.377 1.00 0.00 N ATOM 0 H LYS A 13 10.169 4.302 -2.318 1.00 0.00 H new ATOM 0 HA LYS A 13 8.869 2.673 -2.985 1.00 0.00 H new ATOM 0 HB2 LYS A 13 11.065 2.196 -5.039 1.00 0.00 H new ATOM 0 HB3 LYS A 13 9.499 1.413 -5.095 1.00 0.00 H new ATOM 0 HG2 LYS A 13 9.800 4.435 -5.094 1.00 0.00 H new ATOM 0 HG3 LYS A 13 9.826 3.488 -6.569 1.00 0.00 H new ATOM 0 HD2 LYS A 13 7.564 2.583 -6.028 1.00 0.00 H new ATOM 0 HD3 LYS A 13 7.538 3.529 -4.553 1.00 0.00 H new ATOM 0 HE2 LYS A 13 7.737 5.621 -5.891 1.00 0.00 H new ATOM 0 HE3 LYS A 13 7.761 4.675 -7.366 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 5.557 5.535 -6.913 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 5.544 3.839 -6.834 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 5.521 4.756 -5.405 1.00 0.00 H new ATOM 195 N ALA A 14 9.499 0.798 -1.481 1.00 0.00 N ATOM 196 CA ALA A 14 9.676 -0.439 -0.712 1.00 0.00 C ATOM 197 C ALA A 14 8.953 -1.626 -1.381 1.00 0.00 C ATOM 198 O ALA A 14 8.690 -1.586 -2.588 1.00 0.00 O ATOM 199 CB ALA A 14 9.189 -0.220 0.720 1.00 0.00 C ATOM 0 H ALA A 14 8.769 1.410 -1.116 1.00 0.00 H new ATOM 0 HA ALA A 14 10.736 -0.692 -0.688 1.00 0.00 H new ATOM 0 HB1 ALA A 14 9.320 -1.138 1.293 1.00 0.00 H new ATOM 0 HB2 ALA A 14 9.766 0.581 1.182 1.00 0.00 H new ATOM 0 HB3 ALA A 14 8.134 0.053 0.708 1.00 0.00 H new ATOM 205 N ARG A 15 8.650 -2.675 -0.601 1.00 0.00 N ATOM 206 CA ARG A 15 7.971 -3.872 -1.120 1.00 0.00 C ATOM 207 C ARG A 15 6.712 -4.215 -0.303 1.00 0.00 C ATOM 208 O ARG A 15 6.404 -5.391 -0.067 1.00 0.00 O ATOM 209 CB ARG A 15 8.955 -5.068 -1.164 1.00 0.00 C ATOM 210 CG ARG A 15 9.702 -5.336 0.149 1.00 0.00 C ATOM 211 CD ARG A 15 9.513 -6.767 0.633 1.00 0.00 C ATOM 212 NE ARG A 15 8.173 -6.989 1.195 1.00 0.00 N ATOM 213 CZ ARG A 15 7.728 -8.164 1.666 1.00 0.00 C ATOM 214 NH1 ARG A 15 8.499 -9.249 1.651 1.00 0.00 N ATOM 215 NH2 ARG A 15 6.499 -8.248 2.157 1.00 0.00 N ATOM 0 H ARG A 15 8.866 -2.718 0.395 1.00 0.00 H new ATOM 0 HA ARG A 15 7.640 -3.657 -2.136 1.00 0.00 H new ATOM 0 HB2 ARG A 15 8.402 -5.965 -1.440 1.00 0.00 H new ATOM 0 HB3 ARG A 15 9.687 -4.889 -1.952 1.00 0.00 H new ATOM 0 HG2 ARG A 15 10.765 -5.139 0.008 1.00 0.00 H new ATOM 0 HG3 ARG A 15 9.348 -4.645 0.914 1.00 0.00 H new ATOM 0 HD2 ARG A 15 9.676 -7.454 -0.197 1.00 0.00 H new ATOM 0 HD3 ARG A 15 10.265 -6.996 1.388 1.00 0.00 H new ATOM 0 HE ARG A 15 7.536 -6.193 1.229 1.00 0.00 H new ATOM 0 HH11 ARG A 15 9.446 -9.196 1.277 1.00 0.00 H new ATOM 0 HH12 ARG A 15 8.142 -10.133 2.014 1.00 0.00 H new ATOM 0 HH21 ARG A 15 5.899 -7.423 2.175 1.00 0.00 H new ATOM 0 HH22 ARG A 15 6.153 -9.138 2.517 1.00 0.00 H new ATOM 229 N ILE A 16 5.993 -3.178 0.124 1.00 0.00 N ATOM 230 CA ILE A 16 4.773 -3.356 0.920 1.00 0.00 C ATOM 231 C ILE A 16 3.609 -2.537 0.325 1.00 0.00 C ATOM 232 O ILE A 16 3.421 -1.362 0.659 1.00 0.00 O ATOM 233 CB ILE A 16 5.012 -2.971 2.421 1.00 0.00 C ATOM 234 CG1 ILE A 16 6.220 -3.746 2.999 1.00 0.00 C ATOM 235 CG2 ILE A 16 3.757 -3.249 3.263 1.00 0.00 C ATOM 236 CD1 ILE A 16 6.866 -3.091 4.210 1.00 0.00 C ATOM 0 H ILE A 16 6.232 -2.205 -0.066 1.00 0.00 H new ATOM 0 HA ILE A 16 4.504 -4.412 0.886 1.00 0.00 H new ATOM 0 HB ILE A 16 5.229 -1.904 2.462 1.00 0.00 H new ATOM 0 HG12 ILE A 16 5.894 -4.749 3.274 1.00 0.00 H new ATOM 0 HG13 ILE A 16 6.972 -3.858 2.218 1.00 0.00 H new ATOM 0 HG21 ILE A 16 3.947 -2.974 4.301 1.00 0.00 H new ATOM 0 HG22 ILE A 16 2.923 -2.661 2.879 1.00 0.00 H new ATOM 0 HG23 ILE A 16 3.509 -4.309 3.208 1.00 0.00 H new ATOM 0 HD11 ILE A 16 7.703 -3.700 4.550 1.00 0.00 H new ATOM 0 HD12 ILE A 16 7.226 -2.099 3.938 1.00 0.00 H new ATOM 0 HD13 ILE A 16 6.132 -3.004 5.011 1.00 0.00 H new ATOM 248 N ILE A 17 2.835 -3.185 -0.563 1.00 0.00 N ATOM 249 CA ILE A 17 1.675 -2.562 -1.234 1.00 0.00 C ATOM 250 C ILE A 17 0.485 -2.481 -0.264 1.00 0.00 C ATOM 251 O ILE A 17 0.386 -3.248 0.699 1.00 0.00 O ATOM 252 CB ILE A 17 1.247 -3.357 -2.521 1.00 0.00 C ATOM 253 CG1 ILE A 17 2.457 -3.777 -3.376 1.00 0.00 C ATOM 254 CG2 ILE A 17 0.290 -2.540 -3.391 1.00 0.00 C ATOM 255 CD1 ILE A 17 3.078 -5.101 -2.969 1.00 0.00 C ATOM 0 H ILE A 17 2.994 -4.155 -0.837 1.00 0.00 H new ATOM 0 HA ILE A 17 1.975 -1.559 -1.539 1.00 0.00 H new ATOM 0 HB ILE A 17 0.741 -4.254 -2.164 1.00 0.00 H new ATOM 0 HG12 ILE A 17 2.146 -3.840 -4.419 1.00 0.00 H new ATOM 0 HG13 ILE A 17 3.217 -2.998 -3.316 1.00 0.00 H new ATOM 0 HG21 ILE A 17 0.014 -3.120 -4.272 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -0.607 -2.300 -2.819 1.00 0.00 H new ATOM 0 HG23 ILE A 17 0.779 -1.617 -3.702 1.00 0.00 H new ATOM 0 HD11 ILE A 17 3.923 -5.322 -3.621 1.00 0.00 H new ATOM 0 HD12 ILE A 17 3.423 -5.039 -1.937 1.00 0.00 H new ATOM 0 HD13 ILE A 17 2.335 -5.894 -3.057 1.00 0.00 H new ATOM 267 N ARG A 18 -0.379 -1.502 -0.532 1.00 0.00 N ATOM 268 CA ARG A 18 -1.560 -1.202 0.272 1.00 0.00 C ATOM 269 C ARG A 18 -2.615 -0.502 -0.601 1.00 0.00 C ATOM 270 O ARG A 18 -2.378 -0.294 -1.788 1.00 0.00 O ATOM 271 CB ARG A 18 -1.116 -0.302 1.425 1.00 0.00 C ATOM 272 CG ARG A 18 -0.938 -1.041 2.741 1.00 0.00 C ATOM 273 CD ARG A 18 -0.502 -0.102 3.856 1.00 0.00 C ATOM 274 NE ARG A 18 -0.330 -0.809 5.130 1.00 0.00 N ATOM 275 CZ ARG A 18 0.044 -0.230 6.281 1.00 0.00 C ATOM 276 NH1 ARG A 18 0.292 1.077 6.347 1.00 0.00 N ATOM 277 NH2 ARG A 18 0.169 -0.969 7.375 1.00 0.00 N ATOM 0 H ARG A 18 -0.273 -0.881 -1.334 1.00 0.00 H new ATOM 0 HA ARG A 18 -2.009 -2.113 0.668 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -0.175 0.179 1.158 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -1.852 0.491 1.560 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -1.875 -1.524 3.017 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -0.196 -1.830 2.618 1.00 0.00 H new ATOM 0 HD2 ARG A 18 0.435 0.380 3.579 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -1.243 0.688 3.976 1.00 0.00 H new ATOM 0 HE ARG A 18 -0.508 -1.813 5.141 1.00 0.00 H new ATOM 0 HH11 ARG A 18 0.199 1.657 5.513 1.00 0.00 H new ATOM 0 HH12 ARG A 18 0.575 1.498 7.232 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -0.019 -1.971 7.338 1.00 0.00 H new ATOM 0 HH22 ARG A 18 0.453 -0.536 8.254 1.00 0.00 H new ATOM 291 N TYR A 19 -3.773 -0.139 -0.031 1.00 0.00 N ATOM 292 CA TYR A 19 -4.818 0.532 -0.813 1.00 0.00 C ATOM 293 C TYR A 19 -5.018 1.983 -0.365 1.00 0.00 C ATOM 294 O TYR A 19 -4.686 2.348 0.776 1.00 0.00 O ATOM 295 CB TYR A 19 -6.153 -0.235 -0.729 1.00 0.00 C ATOM 296 CG TYR A 19 -6.189 -1.575 -1.454 1.00 0.00 C ATOM 297 CD1 TYR A 19 -5.195 -2.538 -1.275 1.00 0.00 C ATOM 298 CD2 TYR A 19 -7.237 -1.876 -2.313 1.00 0.00 C ATOM 299 CE1 TYR A 19 -5.249 -3.753 -1.932 1.00 0.00 C ATOM 300 CE2 TYR A 19 -7.297 -3.089 -2.974 1.00 0.00 C ATOM 301 CZ TYR A 19 -6.301 -4.022 -2.780 1.00 0.00 C ATOM 302 OH TYR A 19 -6.358 -5.231 -3.437 1.00 0.00 O ATOM 0 H TYR A 19 -4.006 -0.295 0.950 1.00 0.00 H new ATOM 0 HA TYR A 19 -4.483 0.541 -1.850 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -6.389 -0.404 0.322 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -6.942 0.399 -1.135 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -4.369 -2.330 -0.611 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -8.020 -1.149 -2.468 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -4.471 -4.487 -1.781 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -8.120 -3.304 -3.639 1.00 0.00 H new ATOM 0 HH TYR A 19 -7.163 -5.262 -3.995 1.00 0.00 H new ATOM 312 N PHE A 20 -5.567 2.789 -1.298 1.00 0.00 N ATOM 313 CA PHE A 20 -5.863 4.222 -1.091 1.00 0.00 C ATOM 314 C PHE A 20 -6.937 4.667 -2.113 1.00 0.00 C ATOM 315 O PHE A 20 -7.223 3.923 -3.054 1.00 0.00 O ATOM 316 CB PHE A 20 -4.569 5.078 -1.204 1.00 0.00 C ATOM 317 CG PHE A 20 -3.965 5.184 -2.588 1.00 0.00 C ATOM 318 CD1 PHE A 20 -3.557 4.057 -3.292 1.00 0.00 C ATOM 319 CD2 PHE A 20 -3.823 6.424 -3.185 1.00 0.00 C ATOM 320 CE1 PHE A 20 -3.021 4.169 -4.559 1.00 0.00 C ATOM 321 CE2 PHE A 20 -3.294 6.542 -4.452 1.00 0.00 C ATOM 322 CZ PHE A 20 -2.893 5.414 -5.142 1.00 0.00 C ATOM 0 H PHE A 20 -5.820 2.458 -2.229 1.00 0.00 H new ATOM 0 HA PHE A 20 -6.253 4.374 -0.085 1.00 0.00 H new ATOM 0 HB2 PHE A 20 -4.790 6.084 -0.847 1.00 0.00 H new ATOM 0 HB3 PHE A 20 -3.819 4.659 -0.533 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -3.661 3.081 -2.842 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -4.131 7.311 -2.651 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -2.703 3.286 -5.093 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -3.193 7.517 -4.906 1.00 0.00 H new ATOM 0 HZ PHE A 20 -2.480 5.506 -6.136 1.00 0.00 H new ATOM 332 N TYR A 21 -7.543 5.859 -1.930 1.00 0.00 N ATOM 333 CA TYR A 21 -8.592 6.337 -2.859 1.00 0.00 C ATOM 334 C TYR A 21 -8.000 6.973 -4.122 1.00 0.00 C ATOM 335 O TYR A 21 -7.091 7.804 -4.047 1.00 0.00 O ATOM 336 CB TYR A 21 -9.541 7.362 -2.191 1.00 0.00 C ATOM 337 CG TYR A 21 -10.894 7.507 -2.887 1.00 0.00 C ATOM 338 CD1 TYR A 21 -11.006 8.131 -4.132 1.00 0.00 C ATOM 339 CD2 TYR A 21 -12.051 7.007 -2.305 1.00 0.00 C ATOM 340 CE1 TYR A 21 -12.228 8.251 -4.768 1.00 0.00 C ATOM 341 CE2 TYR A 21 -13.278 7.126 -2.934 1.00 0.00 C ATOM 342 CZ TYR A 21 -13.360 7.747 -4.164 1.00 0.00 C ATOM 343 OH TYR A 21 -14.579 7.862 -4.792 1.00 0.00 O ATOM 0 H TYR A 21 -7.331 6.498 -1.164 1.00 0.00 H new ATOM 0 HA TYR A 21 -9.160 5.449 -3.136 1.00 0.00 H new ATOM 0 HB2 TYR A 21 -9.707 7.065 -1.155 1.00 0.00 H new ATOM 0 HB3 TYR A 21 -9.050 8.335 -2.169 1.00 0.00 H new ATOM 0 HD1 TYR A 21 -10.121 8.527 -4.607 1.00 0.00 H new ATOM 0 HD2 TYR A 21 -11.993 6.517 -1.345 1.00 0.00 H new ATOM 0 HE1 TYR A 21 -12.295 8.736 -5.731 1.00 0.00 H new ATOM 0 HE2 TYR A 21 -14.168 6.734 -2.464 1.00 0.00 H new ATOM 0 HH TYR A 21 -15.274 7.455 -4.234 1.00 0.00 H new ATOM 353 N ASN A 22 -8.557 6.582 -5.279 1.00 0.00 N ATOM 354 CA ASN A 22 -8.144 7.105 -6.565 1.00 0.00 C ATOM 355 C ASN A 22 -9.338 7.310 -7.481 1.00 0.00 C ATOM 356 O ASN A 22 -9.970 6.340 -7.935 1.00 0.00 O ATOM 357 CB ASN A 22 -7.168 6.164 -7.247 1.00 0.00 C ATOM 358 CG ASN A 22 -5.861 6.049 -6.524 1.00 0.00 C ATOM 359 OD1 ASN A 22 -5.721 4.976 -5.763 1.00 0.00 O flip ATOM 360 ND2 ASN A 22 -5.005 6.924 -6.629 1.00 0.00 N flip ATOM 0 H ASN A 22 -9.307 5.893 -5.336 1.00 0.00 H new ATOM 0 HA ASN A 22 -7.659 8.063 -6.379 1.00 0.00 H new ATOM 0 HB2 ASN A 22 -7.621 5.176 -7.327 1.00 0.00 H new ATOM 0 HB3 ASN A 22 -6.985 6.514 -8.263 1.00 0.00 H new ATOM 0 HD21 ASN A 22 -5.170 7.730 -7.232 1.00 0.00 H new ATOM 0 HD22 ASN A 22 -4.129 6.845 -6.113 1.00 0.00 H new ATOM 367 N ALA A 23 -9.624 8.580 -7.783 1.00 0.00 N ATOM 368 CA ALA A 23 -10.717 8.935 -8.688 1.00 0.00 C ATOM 369 C ALA A 23 -10.293 8.684 -10.153 1.00 0.00 C ATOM 370 O ALA A 23 -11.014 9.025 -11.098 1.00 0.00 O ATOM 371 CB ALA A 23 -11.111 10.393 -8.471 1.00 0.00 C ATOM 0 H ALA A 23 -9.111 9.380 -7.412 1.00 0.00 H new ATOM 0 HA ALA A 23 -11.584 8.310 -8.476 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -11.925 10.654 -9.147 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -11.436 10.532 -7.440 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -10.253 11.035 -8.671 1.00 0.00 H new ATOM 377 N LYS A 24 -9.106 8.062 -10.302 1.00 0.00 N ATOM 378 CA LYS A 24 -8.536 7.727 -11.609 1.00 0.00 C ATOM 379 C LYS A 24 -8.854 6.271 -11.962 1.00 0.00 C ATOM 380 O LYS A 24 -9.189 5.957 -13.108 1.00 0.00 O ATOM 381 CB LYS A 24 -7.016 7.969 -11.599 1.00 0.00 C ATOM 382 CG LYS A 24 -6.376 8.040 -12.990 1.00 0.00 C ATOM 383 CD LYS A 24 -4.865 8.285 -12.927 1.00 0.00 C ATOM 384 CE LYS A 24 -4.508 9.753 -12.685 1.00 0.00 C ATOM 385 NZ LYS A 24 -4.888 10.625 -13.835 1.00 0.00 N ATOM 0 H LYS A 24 -8.521 7.781 -9.515 1.00 0.00 H new ATOM 0 HA LYS A 24 -8.980 8.369 -12.369 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -6.812 8.901 -11.071 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -6.537 7.170 -11.033 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -6.568 7.109 -13.523 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -6.847 8.839 -13.563 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -4.437 7.676 -12.131 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -4.410 7.955 -13.861 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -5.012 10.103 -11.784 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -3.436 9.839 -12.505 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -4.411 11.545 -13.746 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -4.601 10.170 -14.725 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -5.918 10.768 -13.836 1.00 0.00 H new ATOM 399 N ALA A 25 -8.748 5.397 -10.952 1.00 0.00 N ATOM 400 CA ALA A 25 -9.020 3.970 -11.101 1.00 0.00 C ATOM 401 C ALA A 25 -10.510 3.676 -10.929 1.00 0.00 C ATOM 402 O ALA A 25 -11.109 2.963 -11.739 1.00 0.00 O ATOM 403 CB ALA A 25 -8.207 3.186 -10.082 1.00 0.00 C ATOM 0 H ALA A 25 -8.470 5.665 -10.008 1.00 0.00 H new ATOM 0 HA ALA A 25 -8.731 3.664 -12.106 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -8.411 2.121 -10.195 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -7.145 3.371 -10.244 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -8.481 3.503 -9.076 1.00 0.00 H new ATOM 409 N GLY A 26 -11.085 4.235 -9.860 1.00 0.00 N ATOM 410 CA GLY A 26 -12.492 4.040 -9.568 1.00 0.00 C ATOM 411 C GLY A 26 -12.851 4.548 -8.194 1.00 0.00 C ATOM 412 O GLY A 26 -13.657 5.474 -8.064 1.00 0.00 O ATOM 0 H GLY A 26 -10.592 4.824 -9.189 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -13.094 4.556 -10.316 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -12.735 2.980 -9.639 1.00 0.00 H new ATOM 416 N LEU A 27 -12.246 3.941 -7.164 1.00 0.00 N ATOM 417 CA LEU A 27 -12.489 4.330 -5.770 1.00 0.00 C ATOM 418 C LEU A 27 -11.253 4.058 -4.905 1.00 0.00 C ATOM 419 O LEU A 27 -10.778 4.951 -4.209 1.00 0.00 O ATOM 420 CB LEU A 27 -13.749 3.628 -5.193 1.00 0.00 C ATOM 421 CG LEU A 27 -13.887 2.114 -5.454 1.00 0.00 C ATOM 422 CD1 LEU A 27 -13.187 1.299 -4.376 1.00 0.00 C ATOM 423 CD2 LEU A 27 -15.354 1.727 -5.544 1.00 0.00 C ATOM 0 H LEU A 27 -11.581 3.175 -7.272 1.00 0.00 H new ATOM 0 HA LEU A 27 -12.682 5.403 -5.753 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -13.763 3.789 -4.115 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -14.630 4.124 -5.601 1.00 0.00 H new ATOM 0 HG LEU A 27 -13.404 1.892 -6.405 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -13.303 0.237 -4.590 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -12.127 1.552 -4.360 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -13.629 1.524 -3.405 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -15.437 0.656 -5.728 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -15.854 1.974 -4.607 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -15.825 2.273 -6.361 1.00 0.00 H new ATOM 435 N CYS A 28 -10.738 2.823 -4.962 1.00 0.00 N ATOM 436 CA CYS A 28 -9.559 2.424 -4.188 1.00 0.00 C ATOM 437 C CYS A 28 -8.579 1.657 -5.075 1.00 0.00 C ATOM 438 O CYS A 28 -8.996 0.922 -5.976 1.00 0.00 O ATOM 439 CB CYS A 28 -9.982 1.578 -2.979 1.00 0.00 C ATOM 440 SG CYS A 28 -11.217 2.392 -1.913 1.00 0.00 S ATOM 0 H CYS A 28 -11.125 2.078 -5.542 1.00 0.00 H new ATOM 0 HA CYS A 28 -9.056 3.319 -3.820 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -10.389 0.631 -3.334 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -9.099 1.343 -2.384 1.00 0.00 H new ATOM 445 N GLN A 29 -7.276 1.855 -4.826 1.00 0.00 N ATOM 446 CA GLN A 29 -6.225 1.202 -5.620 1.00 0.00 C ATOM 447 C GLN A 29 -4.987 0.854 -4.775 1.00 0.00 C ATOM 448 O GLN A 29 -4.773 1.404 -3.690 1.00 0.00 O ATOM 449 CB GLN A 29 -5.838 2.111 -6.815 1.00 0.00 C ATOM 450 CG GLN A 29 -4.981 1.455 -7.903 1.00 0.00 C ATOM 451 CD GLN A 29 -5.707 0.364 -8.676 1.00 0.00 C ATOM 452 OE1 GLN A 29 -6.722 0.614 -9.325 1.00 0.00 O ATOM 453 NE2 GLN A 29 -5.186 -0.856 -8.606 1.00 0.00 N ATOM 0 H GLN A 29 -6.926 2.460 -4.083 1.00 0.00 H new ATOM 0 HA GLN A 29 -6.623 0.259 -5.994 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -6.753 2.483 -7.275 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -5.301 2.977 -6.429 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -4.646 2.222 -8.601 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -4.088 1.030 -7.444 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -4.343 -1.020 -8.056 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -5.629 -1.629 -9.102 1.00 0.00 H new ATOM 462 N THR A 30 -4.213 -0.102 -5.311 1.00 0.00 N ATOM 463 CA THR A 30 -2.992 -0.620 -4.672 1.00 0.00 C ATOM 464 C THR A 30 -1.802 0.337 -4.831 1.00 0.00 C ATOM 465 O THR A 30 -1.628 0.965 -5.879 1.00 0.00 O ATOM 466 CB THR A 30 -2.627 -1.995 -5.249 1.00 0.00 C ATOM 467 OG1 THR A 30 -2.569 -1.949 -6.665 1.00 0.00 O ATOM 468 CG2 THR A 30 -3.594 -3.096 -4.863 1.00 0.00 C ATOM 0 H THR A 30 -4.418 -0.542 -6.208 1.00 0.00 H new ATOM 0 HA THR A 30 -3.206 -0.713 -3.607 1.00 0.00 H new ATOM 0 HB THR A 30 -1.653 -2.230 -4.820 1.00 0.00 H new ATOM 0 HG1 THR A 30 -2.333 -2.835 -7.012 1.00 0.00 H new ATOM 0 HG21 THR A 30 -3.270 -4.037 -5.308 1.00 0.00 H new ATOM 0 HG22 THR A 30 -3.617 -3.196 -3.778 1.00 0.00 H new ATOM 0 HG23 THR A 30 -4.592 -2.848 -5.225 1.00 0.00 H new ATOM 476 N PHE A 31 -0.988 0.423 -3.763 1.00 0.00 N ATOM 477 CA PHE A 31 0.209 1.278 -3.715 1.00 0.00 C ATOM 478 C PHE A 31 1.231 0.672 -2.736 1.00 0.00 C ATOM 479 O PHE A 31 0.847 0.075 -1.743 1.00 0.00 O ATOM 480 CB PHE A 31 -0.167 2.723 -3.301 1.00 0.00 C ATOM 481 CG PHE A 31 -0.257 2.948 -1.811 1.00 0.00 C ATOM 482 CD1 PHE A 31 -1.436 2.724 -1.121 1.00 0.00 C ATOM 483 CD2 PHE A 31 0.862 3.356 -1.108 1.00 0.00 C ATOM 484 CE1 PHE A 31 -1.496 2.913 0.247 1.00 0.00 C ATOM 485 CE2 PHE A 31 0.811 3.542 0.251 1.00 0.00 C ATOM 486 CZ PHE A 31 -0.369 3.322 0.935 1.00 0.00 C ATOM 0 H PHE A 31 -1.145 -0.103 -2.904 1.00 0.00 H new ATOM 0 HA PHE A 31 0.656 1.326 -4.708 1.00 0.00 H new ATOM 0 HB2 PHE A 31 0.572 3.409 -3.715 1.00 0.00 H new ATOM 0 HB3 PHE A 31 -1.126 2.978 -3.752 1.00 0.00 H new ATOM 0 HD1 PHE A 31 -2.316 2.399 -1.656 1.00 0.00 H new ATOM 0 HD2 PHE A 31 1.788 3.531 -1.635 1.00 0.00 H new ATOM 0 HE1 PHE A 31 -2.421 2.742 0.777 1.00 0.00 H new ATOM 0 HE2 PHE A 31 1.694 3.860 0.786 1.00 0.00 H new ATOM 0 HZ PHE A 31 -0.411 3.469 2.004 1.00 0.00 H new ATOM 496 N VAL A 32 2.513 0.853 -3.022 1.00 0.00 N ATOM 497 CA VAL A 32 3.603 0.336 -2.189 1.00 0.00 C ATOM 498 C VAL A 32 4.169 1.428 -1.266 1.00 0.00 C ATOM 499 O VAL A 32 4.833 2.358 -1.735 1.00 0.00 O ATOM 500 CB VAL A 32 4.768 -0.224 -3.065 1.00 0.00 C ATOM 501 CG1 VAL A 32 5.687 -1.132 -2.256 1.00 0.00 C ATOM 502 CG2 VAL A 32 4.251 -0.967 -4.296 1.00 0.00 C ATOM 0 H VAL A 32 2.834 1.366 -3.843 1.00 0.00 H new ATOM 0 HA VAL A 32 3.180 -0.467 -1.586 1.00 0.00 H new ATOM 0 HB VAL A 32 5.342 0.638 -3.406 1.00 0.00 H new ATOM 0 HG11 VAL A 32 6.487 -1.504 -2.896 1.00 0.00 H new ATOM 0 HG12 VAL A 32 6.118 -0.569 -1.428 1.00 0.00 H new ATOM 0 HG13 VAL A 32 5.115 -1.973 -1.864 1.00 0.00 H new ATOM 0 HG21 VAL A 32 5.095 -1.340 -4.877 1.00 0.00 H new ATOM 0 HG22 VAL A 32 3.629 -1.805 -3.981 1.00 0.00 H new ATOM 0 HG23 VAL A 32 3.660 -0.287 -4.910 1.00 0.00 H new ATOM 512 N TYR A 33 3.921 1.295 0.047 1.00 0.00 N ATOM 513 CA TYR A 33 4.425 2.250 1.048 1.00 0.00 C ATOM 514 C TYR A 33 5.907 1.974 1.342 1.00 0.00 C ATOM 515 O TYR A 33 6.309 0.816 1.495 1.00 0.00 O ATOM 516 CB TYR A 33 3.578 2.155 2.339 1.00 0.00 C ATOM 517 CG TYR A 33 4.068 2.989 3.524 1.00 0.00 C ATOM 518 CD1 TYR A 33 4.134 4.383 3.470 1.00 0.00 C ATOM 519 CD2 TYR A 33 4.468 2.365 4.699 1.00 0.00 C ATOM 520 CE1 TYR A 33 4.584 5.120 4.556 1.00 0.00 C ATOM 521 CE2 TYR A 33 4.915 3.095 5.784 1.00 0.00 C ATOM 522 CZ TYR A 33 4.972 4.470 5.706 1.00 0.00 C ATOM 523 OH TYR A 33 5.418 5.198 6.785 1.00 0.00 O ATOM 0 H TYR A 33 3.372 0.531 0.442 1.00 0.00 H new ATOM 0 HA TYR A 33 4.340 3.263 0.654 1.00 0.00 H new ATOM 0 HB2 TYR A 33 2.558 2.458 2.104 1.00 0.00 H new ATOM 0 HB3 TYR A 33 3.537 1.110 2.647 1.00 0.00 H new ATOM 0 HD1 TYR A 33 3.830 4.895 2.569 1.00 0.00 H new ATOM 0 HD2 TYR A 33 4.429 1.288 4.766 1.00 0.00 H new ATOM 0 HE1 TYR A 33 4.630 6.198 4.500 1.00 0.00 H new ATOM 0 HE2 TYR A 33 5.218 2.590 6.689 1.00 0.00 H new ATOM 0 HH TYR A 33 5.652 4.589 7.516 1.00 0.00 H new ATOM 533 N GLY A 34 6.702 3.048 1.410 1.00 0.00 N ATOM 534 CA GLY A 34 8.131 2.921 1.674 1.00 0.00 C ATOM 535 C GLY A 34 8.471 3.027 3.150 1.00 0.00 C ATOM 536 O GLY A 34 7.719 3.628 3.924 1.00 0.00 O ATOM 0 H GLY A 34 6.378 4.007 1.286 1.00 0.00 H new ATOM 0 HA2 GLY A 34 8.482 1.962 1.294 1.00 0.00 H new ATOM 0 HA3 GLY A 34 8.667 3.696 1.126 1.00 0.00 H new ATOM 540 N GLY A 35 9.611 2.439 3.528 1.00 0.00 N ATOM 541 CA GLY A 35 10.055 2.464 4.915 1.00 0.00 C ATOM 542 C GLY A 35 11.096 3.539 5.196 1.00 0.00 C ATOM 543 O GLY A 35 11.715 3.534 6.265 1.00 0.00 O ATOM 0 H GLY A 35 10.236 1.944 2.892 1.00 0.00 H new ATOM 0 HA2 GLY A 35 9.193 2.625 5.562 1.00 0.00 H new ATOM 0 HA3 GLY A 35 10.470 1.490 5.174 1.00 0.00 H new ATOM 547 N CYS A 36 11.285 4.461 4.241 1.00 0.00 N ATOM 548 CA CYS A 36 12.254 5.552 4.391 1.00 0.00 C ATOM 549 C CYS A 36 11.568 6.819 4.920 1.00 0.00 C ATOM 550 O CYS A 36 12.083 7.480 5.825 1.00 0.00 O ATOM 551 CB CYS A 36 12.957 5.833 3.055 1.00 0.00 C ATOM 552 SG CYS A 36 11.915 6.643 1.799 1.00 0.00 S ATOM 0 H CYS A 36 10.778 4.471 3.356 1.00 0.00 H new ATOM 0 HA CYS A 36 13.006 5.245 5.118 1.00 0.00 H new ATOM 0 HB2 CYS A 36 13.828 6.461 3.244 1.00 0.00 H new ATOM 0 HB3 CYS A 36 13.325 4.891 2.649 1.00 0.00 H new ATOM 557 N ARG A 37 10.400 7.132 4.343 1.00 0.00 N ATOM 558 CA ARG A 37 9.610 8.302 4.735 1.00 0.00 C ATOM 559 C ARG A 37 8.195 7.874 5.114 1.00 0.00 C ATOM 560 O ARG A 37 7.707 6.844 4.639 1.00 0.00 O ATOM 561 CB ARG A 37 9.561 9.333 3.599 1.00 0.00 C ATOM 562 CG ARG A 37 10.901 9.989 3.298 1.00 0.00 C ATOM 563 CD ARG A 37 10.786 11.002 2.161 1.00 0.00 C ATOM 564 NE ARG A 37 12.068 11.658 1.843 1.00 0.00 N ATOM 565 CZ ARG A 37 12.686 12.575 2.612 1.00 0.00 C ATOM 566 NH1 ARG A 37 12.157 12.972 3.768 1.00 0.00 N ATOM 567 NH2 ARG A 37 13.840 13.093 2.215 1.00 0.00 N ATOM 0 H ARG A 37 9.979 6.582 3.594 1.00 0.00 H new ATOM 0 HA ARG A 37 10.088 8.765 5.598 1.00 0.00 H new ATOM 0 HB2 ARG A 37 9.196 8.845 2.695 1.00 0.00 H new ATOM 0 HB3 ARG A 37 8.839 10.108 3.857 1.00 0.00 H new ATOM 0 HG2 ARG A 37 11.273 10.487 4.194 1.00 0.00 H new ATOM 0 HG3 ARG A 37 11.630 9.224 3.032 1.00 0.00 H new ATOM 0 HD2 ARG A 37 10.411 10.499 1.270 1.00 0.00 H new ATOM 0 HD3 ARG A 37 10.052 11.762 2.431 1.00 0.00 H new ATOM 0 HE ARG A 37 12.524 11.396 0.969 1.00 0.00 H new ATOM 0 HH11 ARG A 37 11.270 12.581 4.084 1.00 0.00 H new ATOM 0 HH12 ARG A 37 12.639 13.667 4.337 1.00 0.00 H new ATOM 0 HH21 ARG A 37 14.255 12.797 1.332 1.00 0.00 H new ATOM 0 HH22 ARG A 37 14.313 13.788 2.793 1.00 0.00 H new ATOM 581 N ALA A 38 7.546 8.661 5.976 1.00 0.00 N ATOM 582 CA ALA A 38 6.192 8.353 6.427 1.00 0.00 C ATOM 583 C ALA A 38 5.144 9.174 5.696 1.00 0.00 C ATOM 584 O ALA A 38 5.407 10.293 5.243 1.00 0.00 O ATOM 585 CB ALA A 38 6.072 8.547 7.930 1.00 0.00 C ATOM 0 H ALA A 38 7.938 9.515 6.374 1.00 0.00 H new ATOM 0 HA ALA A 38 6.003 7.306 6.191 1.00 0.00 H new ATOM 0 HB1 ALA A 38 5.056 8.313 8.247 1.00 0.00 H new ATOM 0 HB2 ALA A 38 6.773 7.885 8.439 1.00 0.00 H new ATOM 0 HB3 ALA A 38 6.301 9.582 8.183 1.00 0.00 H new ATOM 591 N LYS A 39 3.954 8.580 5.580 1.00 0.00 N ATOM 592 CA LYS A 39 2.817 9.191 4.898 1.00 0.00 C ATOM 593 C LYS A 39 1.541 9.038 5.743 1.00 0.00 C ATOM 594 O LYS A 39 1.498 8.247 6.691 1.00 0.00 O ATOM 595 CB LYS A 39 2.702 8.559 3.488 1.00 0.00 C ATOM 596 CG LYS A 39 1.362 8.693 2.762 1.00 0.00 C ATOM 597 CD LYS A 39 1.351 7.997 1.387 1.00 0.00 C ATOM 598 CE LYS A 39 1.908 6.564 1.404 1.00 0.00 C ATOM 599 NZ LYS A 39 1.245 5.695 2.415 1.00 0.00 N ATOM 0 H LYS A 39 3.754 7.655 5.960 1.00 0.00 H new ATOM 0 HA LYS A 39 2.962 10.264 4.774 1.00 0.00 H new ATOM 0 HB2 LYS A 39 3.472 9.002 2.857 1.00 0.00 H new ATOM 0 HB3 LYS A 39 2.933 7.497 3.575 1.00 0.00 H new ATOM 0 HG2 LYS A 39 0.574 8.269 3.384 1.00 0.00 H new ATOM 0 HG3 LYS A 39 1.130 9.750 2.630 1.00 0.00 H new ATOM 0 HD2 LYS A 39 0.328 7.973 1.012 1.00 0.00 H new ATOM 0 HD3 LYS A 39 1.934 8.594 0.685 1.00 0.00 H new ATOM 0 HE2 LYS A 39 1.786 6.121 0.416 1.00 0.00 H new ATOM 0 HE3 LYS A 39 2.978 6.598 1.608 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 1.882 5.556 3.225 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 0.366 6.148 2.739 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 1.022 4.773 1.988 1.00 0.00 H new ATOM 613 N ARG A 40 0.520 9.812 5.378 1.00 0.00 N ATOM 614 CA ARG A 40 -0.773 9.795 6.082 1.00 0.00 C ATOM 615 C ARG A 40 -1.892 9.219 5.199 1.00 0.00 C ATOM 616 O ARG A 40 -3.082 9.423 5.474 1.00 0.00 O ATOM 617 CB ARG A 40 -1.156 11.207 6.567 1.00 0.00 C ATOM 618 CG ARG A 40 -0.154 11.832 7.535 1.00 0.00 C ATOM 619 CD ARG A 40 -0.585 13.225 7.982 1.00 0.00 C ATOM 620 NE ARG A 40 -0.539 14.205 6.887 1.00 0.00 N ATOM 621 CZ ARG A 40 -0.866 15.500 7.008 1.00 0.00 C ATOM 622 NH1 ARG A 40 -1.269 16.003 8.174 1.00 0.00 N ATOM 623 NH2 ARG A 40 -0.788 16.296 5.951 1.00 0.00 N ATOM 0 H ARG A 40 0.559 10.464 4.595 1.00 0.00 H new ATOM 0 HA ARG A 40 -0.658 9.145 6.949 1.00 0.00 H new ATOM 0 HB2 ARG A 40 -1.262 11.860 5.701 1.00 0.00 H new ATOM 0 HB3 ARG A 40 -2.131 11.160 7.052 1.00 0.00 H new ATOM 0 HG2 ARG A 40 -0.044 11.189 8.408 1.00 0.00 H new ATOM 0 HG3 ARG A 40 0.824 11.891 7.057 1.00 0.00 H new ATOM 0 HD2 ARG A 40 -1.598 13.178 8.381 1.00 0.00 H new ATOM 0 HD3 ARG A 40 0.062 13.560 8.793 1.00 0.00 H new ATOM 0 HE ARG A 40 -0.237 13.877 5.970 1.00 0.00 H new ATOM 0 HH11 ARG A 40 -1.333 15.400 8.995 1.00 0.00 H new ATOM 0 HH12 ARG A 40 -1.513 16.991 8.246 1.00 0.00 H new ATOM 0 HH21 ARG A 40 -0.481 15.923 5.053 1.00 0.00 H new ATOM 0 HH22 ARG A 40 -1.035 17.282 6.036 1.00 0.00 H new ATOM 637 N ASN A 41 -1.507 8.489 4.147 1.00 0.00 N ATOM 638 CA ASN A 41 -2.472 7.882 3.234 1.00 0.00 C ATOM 639 C ASN A 41 -2.207 6.380 3.076 1.00 0.00 C ATOM 640 O ASN A 41 -1.371 5.960 2.271 1.00 0.00 O ATOM 641 CB ASN A 41 -2.439 8.603 1.866 1.00 0.00 C ATOM 642 CG ASN A 41 -3.532 8.161 0.884 1.00 0.00 C ATOM 643 OD1 ASN A 41 -4.251 7.081 1.202 1.00 0.00 O flip ATOM 644 ND2 ASN A 41 -3.712 8.780 -0.165 1.00 0.00 N flip ATOM 0 H ASN A 41 -0.532 8.306 3.909 1.00 0.00 H new ATOM 0 HA ASN A 41 -3.470 7.996 3.657 1.00 0.00 H new ATOM 0 HB2 ASN A 41 -2.532 9.676 2.033 1.00 0.00 H new ATOM 0 HB3 ASN A 41 -1.466 8.435 1.405 1.00 0.00 H new ATOM 0 HD21 ASN A 41 -3.145 9.601 -0.376 1.00 0.00 H new ATOM 0 HD22 ASN A 41 -4.428 8.472 -0.823 1.00 0.00 H new ATOM 651 N ASN A 42 -2.959 5.580 3.840 1.00 0.00 N ATOM 652 CA ASN A 42 -2.851 4.121 3.790 1.00 0.00 C ATOM 653 C ASN A 42 -4.205 3.478 4.031 1.00 0.00 C ATOM 654 O ASN A 42 -5.000 3.986 4.827 1.00 0.00 O ATOM 655 CB ASN A 42 -1.870 3.578 4.830 1.00 0.00 C ATOM 656 CG ASN A 42 -0.433 4.014 4.600 1.00 0.00 C ATOM 657 OD1 ASN A 42 0.420 3.066 4.229 1.00 0.00 O flip ATOM 658 ND2 ASN A 42 -0.097 5.187 4.753 1.00 0.00 N flip ATOM 0 H ASN A 42 -3.653 5.923 4.504 1.00 0.00 H new ATOM 0 HA ASN A 42 -2.482 3.872 2.795 1.00 0.00 H new ATOM 0 HB2 ASN A 42 -2.186 3.906 5.820 1.00 0.00 H new ATOM 0 HB3 ASN A 42 -1.915 2.489 4.825 1.00 0.00 H new ATOM 0 HD21 ASN A 42 -0.787 5.882 5.039 1.00 0.00 H new ATOM 0 HD22 ASN A 42 0.871 5.465 4.594 1.00 0.00 H new ATOM 665 N PHE A 43 -4.425 2.315 3.396 1.00 0.00 N ATOM 666 CA PHE A 43 -5.651 1.523 3.565 1.00 0.00 C ATOM 667 C PHE A 43 -5.403 0.078 3.118 1.00 0.00 C ATOM 668 O PHE A 43 -5.709 -0.291 1.985 1.00 0.00 O ATOM 669 CB PHE A 43 -6.845 2.125 2.792 1.00 0.00 C ATOM 670 CG PHE A 43 -7.457 3.337 3.441 1.00 0.00 C ATOM 671 CD1 PHE A 43 -8.353 3.200 4.488 1.00 0.00 C ATOM 672 CD2 PHE A 43 -7.121 4.612 3.015 1.00 0.00 C ATOM 673 CE1 PHE A 43 -8.905 4.309 5.095 1.00 0.00 C ATOM 674 CE2 PHE A 43 -7.666 5.726 3.622 1.00 0.00 C ATOM 675 CZ PHE A 43 -8.560 5.574 4.662 1.00 0.00 C ATOM 0 H PHE A 43 -3.755 1.898 2.750 1.00 0.00 H new ATOM 0 HA PHE A 43 -5.911 1.539 4.623 1.00 0.00 H new ATOM 0 HB2 PHE A 43 -6.515 2.393 1.788 1.00 0.00 H new ATOM 0 HB3 PHE A 43 -7.613 1.360 2.681 1.00 0.00 H new ATOM 0 HD1 PHE A 43 -8.623 2.213 4.833 1.00 0.00 H new ATOM 0 HD2 PHE A 43 -6.425 4.736 2.199 1.00 0.00 H new ATOM 0 HE1 PHE A 43 -9.606 4.188 5.908 1.00 0.00 H new ATOM 0 HE2 PHE A 43 -7.393 6.715 3.283 1.00 0.00 H new ATOM 0 HZ PHE A 43 -8.990 6.444 5.137 1.00 0.00 H new ATOM 685 N LYS A 44 -4.796 -0.727 4.007 1.00 0.00 N ATOM 686 CA LYS A 44 -4.442 -2.142 3.731 1.00 0.00 C ATOM 687 C LYS A 44 -5.550 -2.943 3.001 1.00 0.00 C ATOM 688 O LYS A 44 -5.243 -3.894 2.276 1.00 0.00 O ATOM 689 CB LYS A 44 -4.074 -2.840 5.057 1.00 0.00 C ATOM 690 CG LYS A 44 -3.293 -4.153 4.914 1.00 0.00 C ATOM 691 CD LYS A 44 -1.832 -3.920 4.530 1.00 0.00 C ATOM 692 CE LYS A 44 -1.063 -5.228 4.389 1.00 0.00 C ATOM 693 NZ LYS A 44 -0.895 -5.931 5.694 1.00 0.00 N ATOM 0 H LYS A 44 -4.533 -0.419 4.943 1.00 0.00 H new ATOM 0 HA LYS A 44 -3.592 -2.123 3.048 1.00 0.00 H new ATOM 0 HB2 LYS A 44 -3.484 -2.150 5.660 1.00 0.00 H new ATOM 0 HB3 LYS A 44 -4.992 -3.041 5.609 1.00 0.00 H new ATOM 0 HG2 LYS A 44 -3.336 -4.703 5.854 1.00 0.00 H new ATOM 0 HG3 LYS A 44 -3.770 -4.776 4.158 1.00 0.00 H new ATOM 0 HD2 LYS A 44 -1.788 -3.370 3.590 1.00 0.00 H new ATOM 0 HD3 LYS A 44 -1.353 -3.298 5.286 1.00 0.00 H new ATOM 0 HE2 LYS A 44 -1.587 -5.882 3.692 1.00 0.00 H new ATOM 0 HE3 LYS A 44 -0.082 -5.025 3.959 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 -0.295 -6.770 5.562 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 -0.447 -5.289 6.379 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 -1.826 -6.225 6.053 1.00 0.00 H new ATOM 707 N SER A 45 -6.820 -2.557 3.197 1.00 0.00 N ATOM 708 CA SER A 45 -7.947 -3.247 2.557 1.00 0.00 C ATOM 709 C SER A 45 -8.974 -2.257 2.004 1.00 0.00 C ATOM 710 O SER A 45 -9.092 -1.127 2.498 1.00 0.00 O ATOM 711 CB SER A 45 -8.626 -4.193 3.554 1.00 0.00 C ATOM 712 OG SER A 45 -7.718 -5.172 4.029 1.00 0.00 O ATOM 0 H SER A 45 -7.090 -1.774 3.792 1.00 0.00 H new ATOM 0 HA SER A 45 -7.548 -3.823 1.722 1.00 0.00 H new ATOM 0 HB2 SER A 45 -9.019 -3.620 4.394 1.00 0.00 H new ATOM 0 HB3 SER A 45 -9.475 -4.682 3.076 1.00 0.00 H new ATOM 0 HG SER A 45 -8.175 -5.762 4.664 1.00 0.00 H new ATOM 718 N ALA A 46 -9.734 -2.705 0.984 1.00 0.00 N ATOM 719 CA ALA A 46 -10.782 -1.884 0.354 1.00 0.00 C ATOM 720 C ALA A 46 -11.838 -1.476 1.387 1.00 0.00 C ATOM 721 O ALA A 46 -12.179 -0.297 1.497 1.00 0.00 O ATOM 722 CB ALA A 46 -11.419 -2.635 -0.810 1.00 0.00 C ATOM 0 H ALA A 46 -9.639 -3.636 0.579 1.00 0.00 H new ATOM 0 HA ALA A 46 -10.324 -0.976 -0.038 1.00 0.00 H new ATOM 0 HB1 ALA A 46 -12.191 -2.014 -1.264 1.00 0.00 H new ATOM 0 HB2 ALA A 46 -10.657 -2.868 -1.553 1.00 0.00 H new ATOM 0 HB3 ALA A 46 -11.865 -3.560 -0.445 1.00 0.00 H new ATOM 728 N GLU A 47 -12.346 -2.481 2.134 1.00 0.00 N ATOM 729 CA GLU A 47 -13.364 -2.279 3.183 1.00 0.00 C ATOM 730 C GLU A 47 -13.019 -1.042 4.039 1.00 0.00 C ATOM 731 O GLU A 47 -13.854 -0.147 4.214 1.00 0.00 O ATOM 732 CB GLU A 47 -13.475 -3.543 4.058 1.00 0.00 C ATOM 733 CG GLU A 47 -14.742 -3.612 4.914 1.00 0.00 C ATOM 734 CD GLU A 47 -14.838 -4.870 5.774 1.00 0.00 C ATOM 735 OE1 GLU A 47 -13.917 -5.719 5.722 1.00 0.00 O ATOM 736 OE2 GLU A 47 -15.842 -5.005 6.504 1.00 0.00 O ATOM 0 H GLU A 47 -12.060 -3.454 2.025 1.00 0.00 H new ATOM 0 HA GLU A 47 -14.330 -2.101 2.711 1.00 0.00 H new ATOM 0 HB2 GLU A 47 -13.439 -4.421 3.413 1.00 0.00 H new ATOM 0 HB3 GLU A 47 -12.606 -3.594 4.713 1.00 0.00 H new ATOM 0 HG2 GLU A 47 -14.779 -2.737 5.562 1.00 0.00 H new ATOM 0 HG3 GLU A 47 -15.613 -3.562 4.261 1.00 0.00 H new ATOM 743 N ASP A 48 -11.766 -0.992 4.538 1.00 0.00 N ATOM 744 CA ASP A 48 -11.276 0.136 5.345 1.00 0.00 C ATOM 745 C ASP A 48 -11.205 1.416 4.492 1.00 0.00 C ATOM 746 O ASP A 48 -11.562 2.507 4.966 1.00 0.00 O ATOM 747 CB ASP A 48 -9.897 -0.198 5.933 1.00 0.00 C ATOM 748 CG ASP A 48 -9.524 0.680 7.119 1.00 0.00 C ATOM 749 OD1 ASP A 48 -9.457 1.915 6.949 1.00 0.00 O ATOM 750 OD2 ASP A 48 -9.301 0.127 8.217 1.00 0.00 O ATOM 0 H ASP A 48 -11.074 -1.727 4.392 1.00 0.00 H new ATOM 0 HA ASP A 48 -11.972 0.310 6.165 1.00 0.00 H new ATOM 0 HB2 ASP A 48 -9.885 -1.243 6.244 1.00 0.00 H new ATOM 0 HB3 ASP A 48 -9.141 -0.088 5.155 1.00 0.00 H new ATOM 755 N CYS A 49 -10.775 1.261 3.216 1.00 0.00 N ATOM 756 CA CYS A 49 -10.691 2.386 2.267 1.00 0.00 C ATOM 757 C CYS A 49 -12.059 3.076 2.162 1.00 0.00 C ATOM 758 O CYS A 49 -12.182 4.257 2.485 1.00 0.00 O ATOM 759 CB CYS A 49 -10.191 1.897 0.892 1.00 0.00 C ATOM 760 SG CYS A 49 -10.121 3.184 -0.398 1.00 0.00 S ATOM 0 H CYS A 49 -10.482 0.366 2.825 1.00 0.00 H new ATOM 0 HA CYS A 49 -9.969 3.116 2.633 1.00 0.00 H new ATOM 0 HB2 CYS A 49 -9.196 1.470 1.014 1.00 0.00 H new ATOM 0 HB3 CYS A 49 -10.843 1.093 0.549 1.00 0.00 H new ATOM 765 N MET A 50 -13.092 2.315 1.752 1.00 0.00 N ATOM 766 CA MET A 50 -14.461 2.823 1.647 1.00 0.00 C ATOM 767 C MET A 50 -14.980 3.296 3.015 1.00 0.00 C ATOM 768 O MET A 50 -15.776 4.234 3.102 1.00 0.00 O ATOM 769 CB MET A 50 -15.378 1.720 1.119 1.00 0.00 C ATOM 770 CG MET A 50 -15.173 1.363 -0.346 1.00 0.00 C ATOM 771 SD MET A 50 -16.292 0.058 -0.890 1.00 0.00 S ATOM 772 CE MET A 50 -15.811 -0.123 -2.604 1.00 0.00 C ATOM 0 H MET A 50 -12.995 1.335 1.487 1.00 0.00 H new ATOM 0 HA MET A 50 -14.458 3.670 0.961 1.00 0.00 H new ATOM 0 HB2 MET A 50 -15.228 0.824 1.721 1.00 0.00 H new ATOM 0 HB3 MET A 50 -16.413 2.029 1.261 1.00 0.00 H new ATOM 0 HG2 MET A 50 -15.327 2.251 -0.960 1.00 0.00 H new ATOM 0 HG3 MET A 50 -14.142 1.043 -0.500 1.00 0.00 H new ATOM 0 HE1 MET A 50 -16.557 -0.719 -3.130 1.00 0.00 H new ATOM 0 HE2 MET A 50 -15.740 0.861 -3.068 1.00 0.00 H new ATOM 0 HE3 MET A 50 -14.843 -0.621 -2.660 1.00 0.00 H new ATOM 782 N ARG A 51 -14.506 2.625 4.078 1.00 0.00 N ATOM 783 CA ARG A 51 -14.893 2.937 5.464 1.00 0.00 C ATOM 784 C ARG A 51 -14.564 4.398 5.829 1.00 0.00 C ATOM 785 O ARG A 51 -15.367 5.066 6.489 1.00 0.00 O ATOM 786 CB ARG A 51 -14.190 1.962 6.431 1.00 0.00 C ATOM 787 CG ARG A 51 -14.903 1.750 7.774 1.00 0.00 C ATOM 788 CD ARG A 51 -14.613 2.865 8.788 1.00 0.00 C ATOM 789 NE ARG A 51 -13.201 2.908 9.222 1.00 0.00 N ATOM 790 CZ ARG A 51 -12.607 2.003 10.023 1.00 0.00 C ATOM 791 NH1 ARG A 51 -13.282 0.958 10.500 1.00 0.00 N ATOM 792 NH2 ARG A 51 -11.328 2.150 10.343 1.00 0.00 N ATOM 0 H ARG A 51 -13.845 1.852 4.001 1.00 0.00 H new ATOM 0 HA ARG A 51 -15.973 2.817 5.554 1.00 0.00 H new ATOM 0 HB2 ARG A 51 -14.085 0.996 5.936 1.00 0.00 H new ATOM 0 HB3 ARG A 51 -13.183 2.331 6.626 1.00 0.00 H new ATOM 0 HG2 ARG A 51 -15.978 1.692 7.603 1.00 0.00 H new ATOM 0 HG3 ARG A 51 -14.595 0.793 8.196 1.00 0.00 H new ATOM 0 HD2 ARG A 51 -14.880 3.826 8.347 1.00 0.00 H new ATOM 0 HD3 ARG A 51 -15.250 2.727 9.661 1.00 0.00 H new ATOM 0 HE ARG A 51 -12.631 3.685 8.888 1.00 0.00 H new ATOM 0 HH11 ARG A 51 -14.265 0.833 10.260 1.00 0.00 H new ATOM 0 HH12 ARG A 51 -12.815 0.283 11.105 1.00 0.00 H new ATOM 0 HH21 ARG A 51 -10.800 2.945 9.983 1.00 0.00 H new ATOM 0 HH22 ARG A 51 -10.872 1.468 10.949 1.00 0.00 H new ATOM 806 N THR A 52 -13.383 4.878 5.408 1.00 0.00 N ATOM 807 CA THR A 52 -12.960 6.250 5.708 1.00 0.00 C ATOM 808 C THR A 52 -13.160 7.192 4.499 1.00 0.00 C ATOM 809 O THR A 52 -13.743 8.269 4.649 1.00 0.00 O ATOM 810 CB THR A 52 -11.491 6.257 6.179 1.00 0.00 C ATOM 811 OG1 THR A 52 -11.268 5.229 7.128 1.00 0.00 O ATOM 812 CG2 THR A 52 -11.052 7.558 6.833 1.00 0.00 C ATOM 0 H THR A 52 -12.710 4.339 4.863 1.00 0.00 H new ATOM 0 HA THR A 52 -13.591 6.629 6.512 1.00 0.00 H new ATOM 0 HB THR A 52 -10.910 6.113 5.268 1.00 0.00 H new ATOM 0 HG1 THR A 52 -10.383 5.344 7.533 1.00 0.00 H new ATOM 0 HG21 THR A 52 -10.008 7.479 7.135 1.00 0.00 H new ATOM 0 HG22 THR A 52 -11.164 8.378 6.123 1.00 0.00 H new ATOM 0 HG23 THR A 52 -11.670 7.751 7.710 1.00 0.00 H new ATOM 820 N CYS A 53 -12.649 6.794 3.322 1.00 0.00 N ATOM 821 CA CYS A 53 -12.748 7.620 2.107 1.00 0.00 C ATOM 822 C CYS A 53 -13.842 7.155 1.125 1.00 0.00 C ATOM 823 O CYS A 53 -13.893 7.631 -0.016 1.00 0.00 O ATOM 824 CB CYS A 53 -11.386 7.676 1.388 1.00 0.00 C ATOM 825 SG CYS A 53 -10.273 6.273 1.733 1.00 0.00 S ATOM 0 H CYS A 53 -12.164 5.907 3.186 1.00 0.00 H new ATOM 0 HA CYS A 53 -13.039 8.615 2.442 1.00 0.00 H new ATOM 0 HB2 CYS A 53 -11.561 7.725 0.313 1.00 0.00 H new ATOM 0 HB3 CYS A 53 -10.881 8.599 1.671 1.00 0.00 H new ATOM 830 N GLY A 54 -14.726 6.247 1.564 1.00 0.00 N ATOM 831 CA GLY A 54 -15.798 5.773 0.694 1.00 0.00 C ATOM 832 C GLY A 54 -17.116 6.473 0.960 1.00 0.00 C ATOM 833 O GLY A 54 -17.661 7.134 0.071 1.00 0.00 O ATOM 0 H GLY A 54 -14.717 5.837 2.498 1.00 0.00 H new ATOM 0 HA2 GLY A 54 -15.512 5.928 -0.346 1.00 0.00 H new ATOM 0 HA3 GLY A 54 -15.926 4.700 0.833 1.00 0.00 H new ATOM 837 N GLY A 55 -17.622 6.323 2.188 1.00 0.00 N ATOM 838 CA GLY A 55 -18.881 6.946 2.571 1.00 0.00 C ATOM 839 C GLY A 55 -18.696 8.050 3.594 1.00 0.00 C ATOM 840 O GLY A 55 -18.272 9.155 3.247 1.00 0.00 O ATOM 0 H GLY A 55 -17.178 5.777 2.926 1.00 0.00 H new ATOM 0 HA2 GLY A 55 -19.365 7.355 1.684 1.00 0.00 H new ATOM 0 HA3 GLY A 55 -19.549 6.187 2.977 1.00 0.00 H new ATOM 844 N ALA A 56 -19.016 7.741 4.854 1.00 0.00 N ATOM 845 CA ALA A 56 -18.891 8.703 5.949 1.00 0.00 C ATOM 846 C ALA A 56 -17.890 8.218 6.991 1.00 0.00 C ATOM 847 O ALA A 56 -17.921 7.017 7.328 1.00 0.00 O ATOM 848 CB ALA A 56 -20.247 8.950 6.591 1.00 0.00 C ATOM 849 OXT ALA A 56 -17.081 9.045 7.462 1.00 0.00 O ATOM 0 H ALA A 56 -19.365 6.826 5.140 1.00 0.00 H new ATOM 0 HA ALA A 56 -18.521 9.642 5.537 1.00 0.00 H new ATOM 0 HB1 ALA A 56 -20.139 9.668 7.404 1.00 0.00 H new ATOM 0 HB2 ALA A 56 -20.936 9.347 5.845 1.00 0.00 H new ATOM 0 HB3 ALA A 56 -20.640 8.012 6.984 1.00 0.00 H new TER 855 ALA A 56