USER MOD reduce.3.24.130724 H: found=0, std=0, add=343, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 343 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 1 LYS N :NH3+ 134:sc= 0.0681 (180deg=-0.0885) USER MOD Single : A 1 LYS NZ :NH3+ -168:sc= -0.0241 (180deg=-0.153) USER MOD Single : A 2 THR OG1 : rot -61:sc= -7.45! USER MOD Single : A 5 ASN :FLIP amide:sc= -1.95 F(o=-5.9!,f=-2) USER MOD Single : A 7 SER OG : rot -62:sc= 0.973 USER MOD Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 ASN :FLIP amide:sc= -1.69 F(o=-8.2!,f=-1.7) USER MOD Single : A 21 ASN :FLIP amide:sc= -1.05 F(o=-2.6,f=-1.1) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 HIS : no HE2:sc= -2.36 K(o=-2.4,f=-3.7) USER MOD Single : A 26 ASN : amide:sc= 0.715 K(o=0.72,f=0) USER MOD Single : A 27 ASN : amide:sc= -0.282 X(o=-0.28,f=-0.35) USER MOD Single : A 29 HIS : no HD1:sc= -0.141 X(o=-0.14,f=-0.27) USER MOD Single : A 32 SER OG : rot -128:sc= 0.00656 USER MOD Single : A 44 THR OG1 : rot -170:sc= -2.92! USER MOD Single : A 45 ASN : amide:sc= -5.85! C(o=-5.8!,f=-5.9!) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 13.367 6.268 6.179 1.00 0.00 N ATOM 2 CA LYS A 1 12.616 5.273 5.381 1.00 0.00 C ATOM 3 C LYS A 1 12.674 5.624 3.901 1.00 0.00 C ATOM 4 O LYS A 1 13.358 6.569 3.504 1.00 0.00 O ATOM 5 CB LYS A 1 11.154 5.205 5.844 1.00 0.00 C ATOM 6 CG LYS A 1 10.410 6.521 5.705 1.00 0.00 C ATOM 7 CD LYS A 1 8.952 6.389 6.110 1.00 0.00 C ATOM 8 CE LYS A 1 8.211 7.714 5.993 1.00 0.00 C ATOM 9 NZ LYS A 1 8.751 8.744 6.921 1.00 0.00 N1+ ATOM 0 H1 LYS A 1 12.801 6.550 7.005 1.00 0.00 H new ATOM 0 H2 LYS A 1 14.264 5.850 6.500 1.00 0.00 H new ATOM 0 H3 LYS A 1 13.565 7.104 5.594 1.00 0.00 H new ATOM 0 HA LYS A 1 13.078 4.297 5.531 1.00 0.00 H new ATOM 0 HB2 LYS A 1 10.634 4.441 5.266 1.00 0.00 H new ATOM 0 HB3 LYS A 1 11.126 4.890 6.887 1.00 0.00 H new ATOM 0 HG2 LYS A 1 10.892 7.278 6.323 1.00 0.00 H new ATOM 0 HG3 LYS A 1 10.471 6.866 4.673 1.00 0.00 H new ATOM 0 HD2 LYS A 1 8.466 5.644 5.480 1.00 0.00 H new ATOM 0 HD3 LYS A 1 8.891 6.028 7.137 1.00 0.00 H new ATOM 0 HE2 LYS A 1 8.281 8.078 4.968 1.00 0.00 H new ATOM 0 HE3 LYS A 1 7.153 7.557 6.204 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 8.100 9.554 6.958 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 8.850 8.336 7.873 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 9.681 9.063 6.582 1.00 0.00 H new ATOM 25 N THR A 2 11.951 4.867 3.093 1.00 0.00 N ATOM 26 CA THR A 2 11.867 5.121 1.667 1.00 0.00 C ATOM 27 C THR A 2 10.550 5.801 1.351 1.00 0.00 C ATOM 28 O THR A 2 9.766 6.073 2.259 1.00 0.00 O ATOM 29 CB THR A 2 11.998 3.841 0.836 1.00 0.00 C ATOM 30 OG1 THR A 2 10.898 2.980 1.098 1.00 0.00 O ATOM 31 CG2 THR A 2 13.295 3.129 1.153 1.00 0.00 C ATOM 0 H THR A 2 11.408 4.062 3.407 1.00 0.00 H new ATOM 0 HA THR A 2 12.702 5.768 1.400 1.00 0.00 H new ATOM 0 HB THR A 2 12.001 4.112 -0.220 1.00 0.00 H new ATOM 0 HG1 THR A 2 10.895 2.733 2.046 1.00 0.00 H new ATOM 0 HG21 THR A 2 13.369 2.222 0.552 1.00 0.00 H new ATOM 0 HG22 THR A 2 14.135 3.785 0.925 1.00 0.00 H new ATOM 0 HG23 THR A 2 13.317 2.866 2.211 1.00 0.00 H new ATOM 39 N CYS A 3 10.334 6.115 0.086 1.00 0.00 N ATOM 40 CA CYS A 3 9.120 6.800 -0.334 1.00 0.00 C ATOM 41 C CYS A 3 7.896 6.048 0.167 1.00 0.00 C ATOM 42 O CYS A 3 7.618 4.923 -0.253 1.00 0.00 O ATOM 43 CB CYS A 3 9.063 6.901 -1.858 1.00 0.00 C ATOM 44 SG CYS A 3 10.596 7.524 -2.618 1.00 0.00 S ATOM 0 H CYS A 3 10.984 5.907 -0.672 1.00 0.00 H new ATOM 0 HA CYS A 3 9.129 7.804 0.090 1.00 0.00 H new ATOM 0 HB2 CYS A 3 8.840 5.916 -2.269 1.00 0.00 H new ATOM 0 HB3 CYS A 3 8.239 7.557 -2.138 1.00 0.00 H new ATOM 49 N GLU A 4 7.179 6.666 1.074 1.00 0.00 N ATOM 50 CA GLU A 4 5.992 6.066 1.630 1.00 0.00 C ATOM 51 C GLU A 4 4.795 6.898 1.258 1.00 0.00 C ATOM 52 O GLU A 4 4.844 8.128 1.322 1.00 0.00 O ATOM 53 CB GLU A 4 6.104 5.962 3.150 1.00 0.00 C ATOM 54 CG GLU A 4 4.851 5.404 3.816 1.00 0.00 C ATOM 55 CD GLU A 4 4.901 5.529 5.324 1.00 0.00 C ATOM 56 OE1 GLU A 4 4.414 6.545 5.857 1.00 0.00 O ATOM 57 OE2 GLU A 4 5.435 4.615 5.985 1.00 0.00 O1- ATOM 0 H GLU A 4 7.399 7.590 1.444 1.00 0.00 H new ATOM 0 HA GLU A 4 5.879 5.060 1.226 1.00 0.00 H new ATOM 0 HB2 GLU A 4 6.953 5.326 3.401 1.00 0.00 H new ATOM 0 HB3 GLU A 4 6.314 6.950 3.559 1.00 0.00 H new ATOM 0 HG2 GLU A 4 3.975 5.932 3.438 1.00 0.00 H new ATOM 0 HG3 GLU A 4 4.733 4.355 3.544 1.00 0.00 H new ATOM 64 N ASN A 5 3.734 6.245 0.845 1.00 0.00 N ATOM 65 CA ASN A 5 2.514 6.957 0.570 1.00 0.00 C ATOM 66 C ASN A 5 1.313 6.101 0.891 1.00 0.00 C ATOM 67 O ASN A 5 1.388 4.873 0.933 1.00 0.00 O ATOM 68 CB ASN A 5 2.440 7.408 -0.876 1.00 0.00 C ATOM 69 CG ASN A 5 1.429 8.505 -1.045 1.00 0.00 C ATOM 70 OD1 ASN A 5 0.207 8.114 -1.309 1.00 0.00 O flip ATOM 71 ND2 ASN A 5 1.743 9.689 -0.926 1.00 0.00 N flip ATOM 0 H ASN A 5 3.692 5.237 0.695 1.00 0.00 H new ATOM 0 HA ASN A 5 2.510 7.842 1.206 1.00 0.00 H new ATOM 0 HB2 ASN A 5 3.419 7.757 -1.202 1.00 0.00 H new ATOM 0 HB3 ASN A 5 2.175 6.563 -1.511 1.00 0.00 H new ATOM 0 HD21 ASN A 5 2.709 9.942 -0.720 1.00 0.00 H new ATOM 0 HD22 ASN A 5 1.037 10.417 -1.033 1.00 0.00 H new ATOM 78 N LEU A 6 0.210 6.775 1.105 1.00 0.00 N ATOM 79 CA LEU A 6 -1.005 6.136 1.551 1.00 0.00 C ATOM 80 C LEU A 6 -1.876 5.734 0.371 1.00 0.00 C ATOM 81 O LEU A 6 -2.096 6.512 -0.546 1.00 0.00 O ATOM 82 CB LEU A 6 -1.768 7.048 2.519 1.00 0.00 C ATOM 83 CG LEU A 6 -2.335 6.347 3.761 1.00 0.00 C ATOM 84 CD1 LEU A 6 -3.127 7.325 4.610 1.00 0.00 C ATOM 85 CD2 LEU A 6 -3.204 5.185 3.368 1.00 0.00 C ATOM 0 H LEU A 6 0.128 7.783 0.975 1.00 0.00 H new ATOM 0 HA LEU A 6 -0.736 5.225 2.085 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -1.101 7.847 2.844 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -2.590 7.519 1.979 1.00 0.00 H new ATOM 0 HG LEU A 6 -1.497 5.971 4.348 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -3.521 6.810 5.486 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -2.476 8.139 4.930 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -3.953 7.729 4.025 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -3.595 4.703 4.264 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -4.033 5.541 2.757 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -2.615 4.467 2.798 1.00 0.00 H new ATOM 97 N SER A 7 -2.331 4.501 0.393 1.00 0.00 N ATOM 98 CA SER A 7 -3.245 4.005 -0.599 1.00 0.00 C ATOM 99 C SER A 7 -4.673 4.064 -0.067 1.00 0.00 C ATOM 100 O SER A 7 -4.966 3.559 1.023 1.00 0.00 O ATOM 101 CB SER A 7 -2.861 2.578 -0.990 1.00 0.00 C ATOM 102 OG SER A 7 -2.684 1.749 0.153 1.00 0.00 O ATOM 0 H SER A 7 -2.074 3.816 1.103 1.00 0.00 H new ATOM 0 HA SER A 7 -3.189 4.630 -1.490 1.00 0.00 H new ATOM 0 HB2 SER A 7 -3.635 2.155 -1.630 1.00 0.00 H new ATOM 0 HB3 SER A 7 -1.940 2.596 -1.573 1.00 0.00 H new ATOM 0 HG SER A 7 -1.953 2.101 0.702 1.00 0.00 H new ATOM 108 N GLY A 8 -5.543 4.706 -0.826 1.00 0.00 N ATOM 109 CA GLY A 8 -6.932 4.819 -0.448 1.00 0.00 C ATOM 110 C GLY A 8 -7.648 5.834 -1.303 1.00 0.00 C ATOM 111 O GLY A 8 -7.199 6.140 -2.405 1.00 0.00 O ATOM 0 H GLY A 8 -5.307 5.157 -1.710 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -7.419 3.849 -0.546 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -7.004 5.107 0.601 1.00 0.00 H new ATOM 115 N THR A 9 -8.759 6.357 -0.809 1.00 0.00 N ATOM 116 CA THR A 9 -9.482 7.393 -1.524 1.00 0.00 C ATOM 117 C THR A 9 -8.577 8.607 -1.753 1.00 0.00 C ATOM 118 O THR A 9 -8.467 9.108 -2.875 1.00 0.00 O ATOM 119 CB THR A 9 -10.780 7.794 -0.780 1.00 0.00 C ATOM 120 OG1 THR A 9 -11.467 8.832 -1.489 1.00 0.00 O ATOM 121 CG2 THR A 9 -10.494 8.242 0.647 1.00 0.00 C ATOM 0 H THR A 9 -9.177 6.082 0.080 1.00 0.00 H new ATOM 0 HA THR A 9 -9.778 6.995 -2.495 1.00 0.00 H new ATOM 0 HB THR A 9 -11.416 6.910 -0.736 1.00 0.00 H new ATOM 0 HG1 THR A 9 -12.285 9.072 -1.006 1.00 0.00 H new ATOM 0 HG21 THR A 9 -11.429 8.515 1.137 1.00 0.00 H new ATOM 0 HG22 THR A 9 -10.021 7.428 1.196 1.00 0.00 H new ATOM 0 HG23 THR A 9 -9.827 9.104 0.631 1.00 0.00 H new ATOM 129 N PHE A 10 -7.930 9.071 -0.691 1.00 0.00 N ATOM 130 CA PHE A 10 -6.910 10.098 -0.802 1.00 0.00 C ATOM 131 C PHE A 10 -5.544 9.462 -1.012 1.00 0.00 C ATOM 132 O PHE A 10 -5.305 8.344 -0.556 1.00 0.00 O ATOM 133 CB PHE A 10 -6.895 11.012 0.433 1.00 0.00 C ATOM 134 CG PHE A 10 -7.160 10.311 1.737 1.00 0.00 C ATOM 135 CD1 PHE A 10 -8.430 10.323 2.282 1.00 0.00 C ATOM 136 CD2 PHE A 10 -6.148 9.652 2.419 1.00 0.00 C ATOM 137 CE1 PHE A 10 -8.694 9.688 3.479 1.00 0.00 C ATOM 138 CE2 PHE A 10 -6.408 9.016 3.619 1.00 0.00 C ATOM 139 CZ PHE A 10 -7.682 9.034 4.149 1.00 0.00 C ATOM 0 H PHE A 10 -8.098 8.748 0.262 1.00 0.00 H new ATOM 0 HA PHE A 10 -7.149 10.717 -1.667 1.00 0.00 H new ATOM 0 HB2 PHE A 10 -5.924 11.505 0.492 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -7.642 11.794 0.298 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -9.227 10.836 1.764 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -5.149 9.635 2.010 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -9.693 9.704 3.890 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -5.613 8.505 4.142 1.00 0.00 H new ATOM 0 HZ PHE A 10 -7.886 8.537 5.086 1.00 0.00 H new ATOM 149 N LYS A 11 -4.672 10.176 -1.723 1.00 0.00 N ATOM 150 CA LYS A 11 -3.284 9.755 -1.940 1.00 0.00 C ATOM 151 C LYS A 11 -3.159 8.620 -2.956 1.00 0.00 C ATOM 152 O LYS A 11 -2.081 8.057 -3.136 1.00 0.00 O ATOM 153 CB LYS A 11 -2.616 9.345 -0.624 1.00 0.00 C ATOM 154 CG LYS A 11 -1.903 10.467 0.108 1.00 0.00 C ATOM 155 CD LYS A 11 -2.821 11.162 1.091 1.00 0.00 C ATOM 156 CE LYS A 11 -2.055 12.177 1.925 1.00 0.00 C ATOM 157 NZ LYS A 11 -2.939 12.916 2.860 1.00 0.00 N1+ ATOM 0 H LYS A 11 -4.906 11.064 -2.166 1.00 0.00 H new ATOM 0 HA LYS A 11 -2.769 10.623 -2.351 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -3.375 8.925 0.036 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -1.898 8.551 -0.830 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -1.039 10.066 0.637 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -1.526 11.192 -0.614 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -3.626 11.662 0.552 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -3.285 10.424 1.745 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -1.276 11.666 2.491 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -1.555 12.885 1.264 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -2.374 13.596 3.407 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -3.667 13.426 2.320 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -3.396 12.244 3.509 1.00 0.00 H new ATOM 171 N GLY A 12 -4.246 8.312 -3.634 1.00 0.00 N ATOM 172 CA GLY A 12 -4.229 7.255 -4.634 1.00 0.00 C ATOM 173 C GLY A 12 -4.582 5.895 -4.057 1.00 0.00 C ATOM 174 O GLY A 12 -4.016 5.480 -3.049 1.00 0.00 O ATOM 0 H GLY A 12 -5.148 8.773 -3.515 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -4.933 7.501 -5.429 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -3.239 7.206 -5.088 1.00 0.00 H new ATOM 178 N PRO A 13 -5.514 5.173 -4.693 1.00 0.00 N ATOM 179 CA PRO A 13 -6.023 3.886 -4.191 1.00 0.00 C ATOM 180 C PRO A 13 -5.122 2.697 -4.520 1.00 0.00 C ATOM 181 O PRO A 13 -4.061 2.850 -5.124 1.00 0.00 O ATOM 182 CB PRO A 13 -7.341 3.754 -4.939 1.00 0.00 C ATOM 183 CG PRO A 13 -7.087 4.412 -6.246 1.00 0.00 C ATOM 184 CD PRO A 13 -6.167 5.564 -5.957 1.00 0.00 C ATOM 0 HA PRO A 13 -6.095 3.877 -3.103 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -7.623 2.709 -5.068 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -8.155 4.240 -4.400 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -6.632 3.717 -6.951 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -8.017 4.759 -6.696 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -5.440 5.708 -6.757 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -6.716 6.500 -5.853 1.00 0.00 H new ATOM 192 N CYS A 14 -5.558 1.505 -4.111 1.00 0.00 N ATOM 193 CA CYS A 14 -4.837 0.275 -4.419 1.00 0.00 C ATOM 194 C CYS A 14 -5.820 -0.901 -4.554 1.00 0.00 C ATOM 195 O CYS A 14 -6.176 -1.280 -5.666 1.00 0.00 O ATOM 196 CB CYS A 14 -3.773 -0.005 -3.349 1.00 0.00 C ATOM 197 SG CYS A 14 -2.435 -1.128 -3.882 1.00 0.00 S ATOM 0 H CYS A 14 -6.409 1.368 -3.565 1.00 0.00 H new ATOM 0 HA CYS A 14 -4.325 0.395 -5.374 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -3.332 0.942 -3.037 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -4.261 -0.433 -2.473 1.00 0.00 H new ATOM 202 N ILE A 15 -6.282 -1.461 -3.428 1.00 0.00 N ATOM 203 CA ILE A 15 -7.246 -2.575 -3.454 1.00 0.00 C ATOM 204 C ILE A 15 -8.227 -2.496 -2.274 1.00 0.00 C ATOM 205 O ILE A 15 -7.820 -2.329 -1.126 1.00 0.00 O ATOM 206 CB ILE A 15 -6.555 -3.954 -3.405 1.00 0.00 C ATOM 207 CG1 ILE A 15 -5.675 -4.060 -2.160 1.00 0.00 C ATOM 208 CG2 ILE A 15 -5.739 -4.207 -4.666 1.00 0.00 C ATOM 209 CD1 ILE A 15 -5.128 -5.442 -1.927 1.00 0.00 C ATOM 0 H ILE A 15 -6.007 -1.165 -2.491 1.00 0.00 H new ATOM 0 HA ILE A 15 -7.782 -2.476 -4.398 1.00 0.00 H new ATOM 0 HB ILE A 15 -7.328 -4.721 -3.353 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -4.845 -3.360 -2.251 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -6.254 -3.756 -1.288 1.00 0.00 H new ATOM 0 HG21 ILE A 15 -5.264 -5.186 -4.602 1.00 0.00 H new ATOM 0 HG22 ILE A 15 -6.395 -4.178 -5.536 1.00 0.00 H new ATOM 0 HG23 ILE A 15 -4.973 -3.438 -4.764 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -4.513 -5.443 -1.027 1.00 0.00 H new ATOM 0 HD12 ILE A 15 -5.953 -6.144 -1.804 1.00 0.00 H new ATOM 0 HD13 ILE A 15 -4.521 -5.742 -2.781 1.00 0.00 H new ATOM 221 N PRO A 16 -9.530 -2.653 -2.516 1.00 0.00 N ATOM 222 CA PRO A 16 -10.548 -2.445 -1.495 1.00 0.00 C ATOM 223 C PRO A 16 -10.875 -3.706 -0.691 1.00 0.00 C ATOM 224 O PRO A 16 -12.042 -4.039 -0.505 1.00 0.00 O ATOM 225 CB PRO A 16 -11.754 -2.001 -2.320 1.00 0.00 C ATOM 226 CG PRO A 16 -11.567 -2.610 -3.679 1.00 0.00 C ATOM 227 CD PRO A 16 -10.129 -3.063 -3.792 1.00 0.00 C ATOM 0 HA PRO A 16 -10.226 -1.730 -0.738 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -12.685 -2.339 -1.865 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -11.806 -0.914 -2.382 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -12.244 -3.453 -3.816 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -11.801 -1.884 -4.458 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -10.060 -4.141 -3.938 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -9.627 -2.594 -4.638 1.00 0.00 H new ATOM 235 N ASP A 17 -9.851 -4.399 -0.206 1.00 0.00 N ATOM 236 CA ASP A 17 -10.079 -5.620 0.573 1.00 0.00 C ATOM 237 C ASP A 17 -9.611 -5.472 2.021 1.00 0.00 C ATOM 238 O ASP A 17 -10.044 -6.217 2.896 1.00 0.00 O ATOM 239 CB ASP A 17 -9.367 -6.812 -0.059 1.00 0.00 C ATOM 240 CG ASP A 17 -9.786 -7.071 -1.488 1.00 0.00 C ATOM 241 OD1 ASP A 17 -8.964 -6.846 -2.397 1.00 0.00 O ATOM 242 OD2 ASP A 17 -10.938 -7.505 -1.707 1.00 0.00 O1- ATOM 0 H ASP A 17 -8.871 -4.147 -0.332 1.00 0.00 H new ATOM 0 HA ASP A 17 -11.155 -5.792 0.571 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -8.291 -6.641 -0.029 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -9.565 -7.703 0.537 1.00 0.00 H new ATOM 247 N GLY A 18 -8.718 -4.522 2.272 1.00 0.00 N ATOM 248 CA GLY A 18 -8.252 -4.284 3.634 1.00 0.00 C ATOM 249 C GLY A 18 -6.976 -5.022 3.966 1.00 0.00 C ATOM 250 O GLY A 18 -6.354 -4.786 4.996 1.00 0.00 O ATOM 0 H GLY A 18 -8.307 -3.913 1.564 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -8.092 -3.215 3.775 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -9.031 -4.585 4.335 1.00 0.00 H new ATOM 254 N ASN A 19 -6.565 -5.869 3.064 1.00 0.00 N ATOM 255 CA ASN A 19 -5.378 -6.686 3.236 1.00 0.00 C ATOM 256 C ASN A 19 -4.183 -6.001 2.598 1.00 0.00 C ATOM 257 O ASN A 19 -3.583 -6.512 1.652 1.00 0.00 O ATOM 258 CB ASN A 19 -5.612 -8.061 2.608 1.00 0.00 C ATOM 259 CG ASN A 19 -6.394 -7.991 1.306 1.00 0.00 C ATOM 260 OD1 ASN A 19 -6.215 -6.910 0.559 1.00 0.00 O flip ATOM 261 ND2 ASN A 19 -7.143 -8.907 0.972 1.00 0.00 N flip ATOM 0 H ASN A 19 -7.044 -6.019 2.176 1.00 0.00 H new ATOM 0 HA ASN A 19 -5.172 -6.815 4.299 1.00 0.00 H new ATOM 0 HB2 ASN A 19 -4.650 -8.539 2.423 1.00 0.00 H new ATOM 0 HB3 ASN A 19 -6.150 -8.691 3.316 1.00 0.00 H new ATOM 0 HD21 ASN A 19 -7.253 -9.722 1.576 1.00 0.00 H new ATOM 0 HD22 ASN A 19 -7.655 -8.852 0.091 1.00 0.00 H new ATOM 268 N CYS A 20 -3.861 -4.827 3.110 1.00 0.00 N ATOM 269 CA CYS A 20 -2.872 -3.989 2.513 1.00 0.00 C ATOM 270 C CYS A 20 -1.494 -4.641 2.475 1.00 0.00 C ATOM 271 O CYS A 20 -0.888 -4.727 1.402 1.00 0.00 O ATOM 272 CB CYS A 20 -2.860 -2.615 3.204 1.00 0.00 C ATOM 273 SG CYS A 20 -2.461 -2.588 4.977 1.00 0.00 S ATOM 0 H CYS A 20 -4.286 -4.440 3.952 1.00 0.00 H new ATOM 0 HA CYS A 20 -3.143 -3.838 1.468 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -2.141 -1.981 2.685 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -3.841 -2.160 3.070 1.00 0.00 H new ATOM 278 N ASN A 21 -1.023 -5.145 3.609 1.00 0.00 N ATOM 279 CA ASN A 21 0.348 -5.657 3.709 1.00 0.00 C ATOM 280 C ASN A 21 0.585 -6.848 2.803 1.00 0.00 C ATOM 281 O ASN A 21 1.546 -6.856 2.035 1.00 0.00 O ATOM 282 CB ASN A 21 0.695 -6.034 5.152 1.00 0.00 C ATOM 283 CG ASN A 21 1.022 -4.835 6.020 1.00 0.00 C ATOM 284 OD1 ASN A 21 0.449 -3.689 5.699 1.00 0.00 O flip ATOM 285 ND2 ASN A 21 1.805 -4.937 6.959 1.00 0.00 N flip ATOM 0 H ASN A 21 -1.563 -5.212 4.472 1.00 0.00 H new ATOM 0 HA ASN A 21 1.001 -4.848 3.382 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -0.143 -6.575 5.591 1.00 0.00 H new ATOM 0 HB3 ASN A 21 1.546 -6.715 5.148 1.00 0.00 H new ATOM 0 HD21 ASN A 21 2.227 -5.840 7.175 1.00 0.00 H new ATOM 0 HD22 ASN A 21 2.034 -4.119 7.523 1.00 0.00 H new ATOM 292 N LYS A 22 -0.287 -7.839 2.877 1.00 0.00 N ATOM 293 CA LYS A 22 -0.081 -9.072 2.136 1.00 0.00 C ATOM 294 C LYS A 22 -0.059 -8.815 0.633 1.00 0.00 C ATOM 295 O LYS A 22 0.645 -9.501 -0.102 1.00 0.00 O ATOM 296 CB LYS A 22 -1.146 -10.113 2.493 1.00 0.00 C ATOM 297 CG LYS A 22 -2.533 -9.763 1.994 1.00 0.00 C ATOM 298 CD LYS A 22 -3.569 -10.775 2.449 1.00 0.00 C ATOM 299 CE LYS A 22 -3.804 -10.719 3.953 1.00 0.00 C ATOM 300 NZ LYS A 22 -4.928 -11.595 4.376 1.00 0.00 N1+ ATOM 0 H LYS A 22 -1.138 -7.815 3.438 1.00 0.00 H new ATOM 0 HA LYS A 22 0.892 -9.471 2.423 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -0.853 -11.077 2.077 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -1.178 -10.230 3.576 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -2.810 -8.772 2.355 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -2.526 -9.715 0.905 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -4.509 -10.590 1.929 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -3.243 -11.777 2.171 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -2.895 -11.020 4.473 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -4.015 -9.691 4.249 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -5.053 -11.526 5.406 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -5.802 -11.292 3.900 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -4.717 -12.580 4.118 1.00 0.00 H new ATOM 314 N HIS A 23 -0.796 -7.806 0.175 1.00 0.00 N ATOM 315 CA HIS A 23 -0.799 -7.476 -1.242 1.00 0.00 C ATOM 316 C HIS A 23 0.546 -6.887 -1.644 1.00 0.00 C ATOM 317 O HIS A 23 1.207 -7.400 -2.545 1.00 0.00 O ATOM 318 CB HIS A 23 -1.921 -6.500 -1.592 1.00 0.00 C ATOM 319 CG HIS A 23 -2.137 -6.357 -3.074 1.00 0.00 C ATOM 320 ND1 HIS A 23 -1.649 -5.304 -3.816 1.00 0.00 N ATOM 321 CD2 HIS A 23 -2.801 -7.152 -3.948 1.00 0.00 C ATOM 322 CE1 HIS A 23 -2.001 -5.459 -5.079 1.00 0.00 C ATOM 323 NE2 HIS A 23 -2.699 -6.573 -5.186 1.00 0.00 N ATOM 0 H HIS A 23 -1.389 -7.213 0.756 1.00 0.00 H new ATOM 0 HA HIS A 23 -0.973 -8.398 -1.797 1.00 0.00 H new ATOM 0 HB2 HIS A 23 -2.847 -6.838 -1.127 1.00 0.00 H new ATOM 0 HB3 HIS A 23 -1.690 -5.523 -1.168 1.00 0.00 H new ATOM 0 HD1 HIS A 23 -1.101 -4.526 -3.447 1.00 0.00 H new ATOM 0 HD2 HIS A 23 -3.315 -8.072 -3.712 1.00 0.00 H new ATOM 0 HE1 HIS A 23 -1.758 -4.787 -5.889 1.00 0.00 H new ATOM 332 N CYS A 24 0.967 -5.838 -0.953 1.00 0.00 N ATOM 333 CA CYS A 24 2.238 -5.194 -1.257 1.00 0.00 C ATOM 334 C CYS A 24 3.398 -6.149 -1.062 1.00 0.00 C ATOM 335 O CYS A 24 4.419 -5.986 -1.696 1.00 0.00 O ATOM 336 CB CYS A 24 2.488 -3.979 -0.370 1.00 0.00 C ATOM 337 SG CYS A 24 2.115 -2.333 -1.095 1.00 0.00 S ATOM 0 H CYS A 24 0.451 -5.416 -0.181 1.00 0.00 H new ATOM 0 HA CYS A 24 2.173 -4.881 -2.299 1.00 0.00 H new ATOM 0 HB2 CYS A 24 1.895 -4.093 0.537 1.00 0.00 H new ATOM 0 HB3 CYS A 24 3.536 -3.988 -0.069 1.00 0.00 H new ATOM 342 N ARG A 25 3.264 -7.125 -0.166 1.00 0.00 N ATOM 343 CA ARG A 25 4.374 -8.031 0.118 1.00 0.00 C ATOM 344 C ARG A 25 4.404 -9.218 -0.832 1.00 0.00 C ATOM 345 O ARG A 25 5.436 -9.526 -1.418 1.00 0.00 O ATOM 346 CB ARG A 25 4.336 -8.558 1.547 1.00 0.00 C ATOM 347 CG ARG A 25 4.482 -7.508 2.624 1.00 0.00 C ATOM 348 CD ARG A 25 5.249 -6.274 2.162 1.00 0.00 C ATOM 349 NE ARG A 25 5.828 -5.525 3.287 1.00 0.00 N ATOM 350 CZ ARG A 25 5.198 -5.202 4.432 1.00 0.00 C ATOM 351 NH1 ARG A 25 3.899 -5.422 4.593 1.00 0.00 N1+ ATOM 352 NH2 ARG A 25 5.875 -4.623 5.415 1.00 0.00 N ATOM 0 H ARG A 25 2.414 -7.307 0.367 1.00 0.00 H new ATOM 0 HA ARG A 25 5.276 -7.435 -0.022 1.00 0.00 H new ATOM 0 HB2 ARG A 25 3.393 -9.083 1.699 1.00 0.00 H new ATOM 0 HB3 ARG A 25 5.132 -9.293 1.668 1.00 0.00 H new ATOM 0 HG2 ARG A 25 3.491 -7.206 2.964 1.00 0.00 H new ATOM 0 HG3 ARG A 25 4.993 -7.945 3.481 1.00 0.00 H new ATOM 0 HD2 ARG A 25 6.045 -6.577 1.482 1.00 0.00 H new ATOM 0 HD3 ARG A 25 4.580 -5.622 1.600 1.00 0.00 H new ATOM 0 HE ARG A 25 6.797 -5.222 3.191 1.00 0.00 H new ATOM 0 HH11 ARG A 25 3.356 -5.844 3.840 1.00 0.00 H new ATOM 0 HH12 ARG A 25 3.444 -5.169 5.470 1.00 0.00 H new ATOM 0 HH21 ARG A 25 6.869 -4.424 5.302 1.00 0.00 H new ATOM 0 HH22 ARG A 25 5.402 -4.377 6.284 1.00 0.00 H new ATOM 366 N ASN A 26 3.272 -9.881 -0.979 1.00 0.00 N ATOM 367 CA ASN A 26 3.218 -11.114 -1.763 1.00 0.00 C ATOM 368 C ASN A 26 3.378 -10.822 -3.239 1.00 0.00 C ATOM 369 O ASN A 26 4.013 -11.577 -3.971 1.00 0.00 O ATOM 370 CB ASN A 26 1.907 -11.871 -1.529 1.00 0.00 C ATOM 371 CG ASN A 26 1.922 -12.696 -0.261 1.00 0.00 C ATOM 372 OD1 ASN A 26 2.285 -13.870 -0.272 1.00 0.00 O ATOM 373 ND2 ASN A 26 1.521 -12.086 0.836 1.00 0.00 N ATOM 0 H ASN A 26 2.381 -9.595 -0.572 1.00 0.00 H new ATOM 0 HA ASN A 26 4.045 -11.742 -1.431 1.00 0.00 H new ATOM 0 HB2 ASN A 26 1.085 -11.157 -1.482 1.00 0.00 H new ATOM 0 HB3 ASN A 26 1.714 -12.525 -2.380 1.00 0.00 H new ATOM 0 HD21 ASN A 26 1.503 -12.590 1.723 1.00 0.00 H new ATOM 0 HD22 ASN A 26 1.228 -11.110 0.799 1.00 0.00 H new ATOM 380 N ASN A 27 2.813 -9.712 -3.668 1.00 0.00 N ATOM 381 CA ASN A 27 2.820 -9.368 -5.074 1.00 0.00 C ATOM 382 C ASN A 27 4.085 -8.614 -5.450 1.00 0.00 C ATOM 383 O ASN A 27 4.795 -9.007 -6.371 1.00 0.00 O ATOM 384 CB ASN A 27 1.587 -8.539 -5.428 1.00 0.00 C ATOM 385 CG ASN A 27 0.295 -9.289 -5.171 1.00 0.00 C ATOM 386 OD1 ASN A 27 -0.219 -9.980 -6.046 1.00 0.00 O ATOM 387 ND2 ASN A 27 -0.236 -9.163 -3.964 1.00 0.00 N ATOM 0 H ASN A 27 2.345 -9.035 -3.065 1.00 0.00 H new ATOM 0 HA ASN A 27 2.797 -10.297 -5.644 1.00 0.00 H new ATOM 0 HB2 ASN A 27 1.592 -7.618 -4.845 1.00 0.00 H new ATOM 0 HB3 ASN A 27 1.635 -8.252 -6.478 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -1.103 -9.650 -3.735 1.00 0.00 H new ATOM 0 HD22 ASN A 27 0.222 -8.579 -3.264 1.00 0.00 H new ATOM 394 N GLU A 28 4.384 -7.544 -4.726 1.00 0.00 N ATOM 395 CA GLU A 28 5.493 -6.680 -5.108 1.00 0.00 C ATOM 396 C GLU A 28 6.640 -6.724 -4.092 1.00 0.00 C ATOM 397 O GLU A 28 7.781 -6.404 -4.418 1.00 0.00 O ATOM 398 CB GLU A 28 4.972 -5.250 -5.258 1.00 0.00 C ATOM 399 CG GLU A 28 5.866 -4.353 -6.093 1.00 0.00 C ATOM 400 CD GLU A 28 5.966 -4.812 -7.532 1.00 0.00 C ATOM 401 OE1 GLU A 28 6.967 -5.477 -7.885 1.00 0.00 O ATOM 402 OE2 GLU A 28 5.043 -4.513 -8.318 1.00 0.00 O1- ATOM 0 H GLU A 28 3.884 -7.256 -3.885 1.00 0.00 H new ATOM 0 HA GLU A 28 5.898 -7.039 -6.054 1.00 0.00 H new ATOM 0 HB2 GLU A 28 3.981 -5.281 -5.710 1.00 0.00 H new ATOM 0 HB3 GLU A 28 4.857 -4.810 -4.267 1.00 0.00 H new ATOM 0 HG2 GLU A 28 5.480 -3.334 -6.066 1.00 0.00 H new ATOM 0 HG3 GLU A 28 6.863 -4.328 -5.653 1.00 0.00 H new ATOM 409 N HIS A 29 6.317 -7.123 -2.861 1.00 0.00 N ATOM 410 CA HIS A 29 7.282 -7.254 -1.779 1.00 0.00 C ATOM 411 C HIS A 29 7.862 -5.896 -1.413 1.00 0.00 C ATOM 412 O HIS A 29 9.076 -5.700 -1.407 1.00 0.00 O ATOM 413 CB HIS A 29 8.400 -8.255 -2.100 1.00 0.00 C ATOM 414 CG HIS A 29 9.234 -8.556 -0.892 1.00 0.00 C ATOM 415 ND1 HIS A 29 8.685 -9.018 0.282 1.00 0.00 N ATOM 416 CD2 HIS A 29 10.551 -8.365 -0.642 1.00 0.00 C ATOM 417 CE1 HIS A 29 9.618 -9.087 1.206 1.00 0.00 C ATOM 418 NE2 HIS A 29 10.762 -8.702 0.673 1.00 0.00 N ATOM 0 H HIS A 29 5.365 -7.366 -2.588 1.00 0.00 H new ATOM 0 HA HIS A 29 6.743 -7.653 -0.920 1.00 0.00 H new ATOM 0 HB2 HIS A 29 7.964 -9.178 -2.481 1.00 0.00 H new ATOM 0 HB3 HIS A 29 9.034 -7.852 -2.890 1.00 0.00 H new ATOM 0 HD2 HIS A 29 11.294 -8.014 -1.343 1.00 0.00 H new ATOM 0 HE1 HIS A 29 9.473 -9.405 2.228 1.00 0.00 H new ATOM 0 HE2 HIS A 29 11.658 -8.661 1.159 1.00 0.00 H new ATOM 427 N LEU A 30 6.987 -4.949 -1.111 1.00 0.00 N ATOM 428 CA LEU A 30 7.436 -3.622 -0.735 1.00 0.00 C ATOM 429 C LEU A 30 7.783 -3.559 0.747 1.00 0.00 C ATOM 430 O LEU A 30 7.774 -4.572 1.437 1.00 0.00 O ATOM 431 CB LEU A 30 6.408 -2.551 -1.084 1.00 0.00 C ATOM 432 CG LEU A 30 5.943 -2.532 -2.543 1.00 0.00 C ATOM 433 CD1 LEU A 30 5.224 -1.232 -2.849 1.00 0.00 C ATOM 434 CD2 LEU A 30 7.116 -2.724 -3.490 1.00 0.00 C ATOM 0 H LEU A 30 5.975 -5.074 -1.119 1.00 0.00 H new ATOM 0 HA LEU A 30 8.337 -3.418 -1.313 1.00 0.00 H new ATOM 0 HB2 LEU A 30 5.536 -2.688 -0.445 1.00 0.00 H new ATOM 0 HB3 LEU A 30 6.830 -1.575 -0.843 1.00 0.00 H new ATOM 0 HG LEU A 30 5.250 -3.360 -2.690 1.00 0.00 H new ATOM 0 HD11 LEU A 30 4.899 -1.232 -3.889 1.00 0.00 H new ATOM 0 HD12 LEU A 30 4.356 -1.134 -2.198 1.00 0.00 H new ATOM 0 HD13 LEU A 30 5.900 -0.394 -2.680 1.00 0.00 H new ATOM 0 HD21 LEU A 30 6.759 -2.707 -4.520 1.00 0.00 H new ATOM 0 HD22 LEU A 30 7.838 -1.921 -3.343 1.00 0.00 H new ATOM 0 HD23 LEU A 30 7.594 -3.683 -3.288 1.00 0.00 H new ATOM 446 N LEU A 31 8.075 -2.370 1.231 1.00 0.00 N ATOM 447 CA LEU A 31 8.693 -2.220 2.542 1.00 0.00 C ATOM 448 C LEU A 31 7.679 -2.103 3.673 1.00 0.00 C ATOM 449 O LEU A 31 7.778 -2.818 4.668 1.00 0.00 O ATOM 450 CB LEU A 31 9.621 -1.023 2.498 1.00 0.00 C ATOM 451 CG LEU A 31 10.464 -0.986 1.229 1.00 0.00 C ATOM 452 CD1 LEU A 31 11.455 0.157 1.275 1.00 0.00 C ATOM 453 CD2 LEU A 31 11.183 -2.308 1.019 1.00 0.00 C ATOM 0 H LEU A 31 7.897 -1.493 0.742 1.00 0.00 H new ATOM 0 HA LEU A 31 9.259 -3.125 2.763 1.00 0.00 H new ATOM 0 HB2 LEU A 31 9.032 -0.108 2.566 1.00 0.00 H new ATOM 0 HB3 LEU A 31 10.279 -1.045 3.367 1.00 0.00 H new ATOM 0 HG LEU A 31 9.794 -0.824 0.384 1.00 0.00 H new ATOM 0 HD11 LEU A 31 12.046 0.164 0.359 1.00 0.00 H new ATOM 0 HD12 LEU A 31 10.918 1.101 1.367 1.00 0.00 H new ATOM 0 HD13 LEU A 31 12.116 0.031 2.132 1.00 0.00 H new ATOM 0 HD21 LEU A 31 11.778 -2.258 0.107 1.00 0.00 H new ATOM 0 HD22 LEU A 31 11.837 -2.506 1.869 1.00 0.00 H new ATOM 0 HD23 LEU A 31 10.451 -3.110 0.930 1.00 0.00 H new ATOM 465 N SER A 32 6.693 -1.225 3.526 1.00 0.00 N ATOM 466 CA SER A 32 5.670 -1.094 4.571 1.00 0.00 C ATOM 467 C SER A 32 4.485 -1.934 4.175 1.00 0.00 C ATOM 468 O SER A 32 3.683 -2.372 5.001 1.00 0.00 O ATOM 469 CB SER A 32 5.219 0.357 4.750 1.00 0.00 C ATOM 470 OG SER A 32 4.536 0.544 5.977 1.00 0.00 O ATOM 0 H SER A 32 6.576 -0.608 2.722 1.00 0.00 H new ATOM 0 HA SER A 32 6.095 -1.427 5.518 1.00 0.00 H new ATOM 0 HB2 SER A 32 6.087 1.015 4.712 1.00 0.00 H new ATOM 0 HB3 SER A 32 4.567 0.641 3.923 1.00 0.00 H new ATOM 0 HG SER A 32 3.674 0.979 5.809 1.00 0.00 H new ATOM 476 N GLY A 33 4.418 -2.155 2.880 1.00 0.00 N ATOM 477 CA GLY A 33 3.442 -3.020 2.291 1.00 0.00 C ATOM 478 C GLY A 33 2.006 -2.640 2.545 1.00 0.00 C ATOM 479 O GLY A 33 1.134 -3.442 2.306 1.00 0.00 O ATOM 0 H GLY A 33 5.053 -1.729 2.205 1.00 0.00 H new ATOM 0 HA2 GLY A 33 3.608 -3.048 1.214 1.00 0.00 H new ATOM 0 HA3 GLY A 33 3.604 -4.031 2.665 1.00 0.00 H new ATOM 483 N ARG A 34 1.729 -1.430 2.975 1.00 0.00 N ATOM 484 CA ARG A 34 0.360 -1.064 3.279 1.00 0.00 C ATOM 485 C ARG A 34 -0.442 -0.666 1.997 1.00 0.00 C ATOM 486 O ARG A 34 -0.632 0.506 1.736 1.00 0.00 O ATOM 487 CB ARG A 34 0.440 0.078 4.293 1.00 0.00 C ATOM 488 CG ARG A 34 0.215 -0.291 5.749 1.00 0.00 C ATOM 489 CD ARG A 34 0.388 0.938 6.637 1.00 0.00 C ATOM 490 NE ARG A 34 -0.047 0.708 8.011 1.00 0.00 N ATOM 491 CZ ARG A 34 0.373 1.430 9.051 1.00 0.00 C ATOM 492 NH1 ARG A 34 1.333 2.338 8.896 1.00 0.00 N1+ ATOM 493 NH2 ARG A 34 -0.150 1.224 10.253 1.00 0.00 N ATOM 0 H ARG A 34 2.418 -0.692 3.121 1.00 0.00 H new ATOM 0 HA ARG A 34 -0.187 -1.911 3.693 1.00 0.00 H new ATOM 0 HB2 ARG A 34 1.422 0.543 4.207 1.00 0.00 H new ATOM 0 HB3 ARG A 34 -0.295 0.833 4.015 1.00 0.00 H new ATOM 0 HG2 ARG A 34 -0.786 -0.703 5.877 1.00 0.00 H new ATOM 0 HG3 ARG A 34 0.920 -1.067 6.048 1.00 0.00 H new ATOM 0 HD2 ARG A 34 1.437 1.236 6.638 1.00 0.00 H new ATOM 0 HD3 ARG A 34 -0.179 1.768 6.215 1.00 0.00 H new ATOM 0 HE ARG A 34 -0.710 -0.048 8.186 1.00 0.00 H new ATOM 0 HH11 ARG A 34 1.752 2.485 7.978 1.00 0.00 H new ATOM 0 HH12 ARG A 34 1.650 2.887 9.695 1.00 0.00 H new ATOM 0 HH21 ARG A 34 -0.872 0.515 10.380 1.00 0.00 H new ATOM 0 HH22 ARG A 34 0.170 1.775 11.050 1.00 0.00 H new ATOM 507 N CYS A 35 -0.844 -1.646 1.161 1.00 0.00 N ATOM 508 CA CYS A 35 -1.708 -1.373 -0.029 1.00 0.00 C ATOM 509 C CYS A 35 -3.220 -1.685 0.123 1.00 0.00 C ATOM 510 O CYS A 35 -3.609 -2.845 0.213 1.00 0.00 O ATOM 511 CB CYS A 35 -1.157 -2.096 -1.265 1.00 0.00 C ATOM 512 SG CYS A 35 -2.426 -2.598 -2.483 1.00 0.00 S ATOM 0 H CYS A 35 -0.592 -2.628 1.278 1.00 0.00 H new ATOM 0 HA CYS A 35 -1.660 -0.290 -0.141 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -0.436 -1.445 -1.759 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -0.614 -2.983 -0.939 1.00 0.00 H new ATOM 517 N ARG A 36 -4.082 -0.660 0.088 1.00 0.00 N ATOM 518 CA ARG A 36 -5.533 -0.876 -0.064 1.00 0.00 C ATOM 519 C ARG A 36 -6.249 0.373 -0.595 1.00 0.00 C ATOM 520 O ARG A 36 -5.616 1.371 -0.894 1.00 0.00 O ATOM 521 CB ARG A 36 -6.191 -1.389 1.227 1.00 0.00 C ATOM 522 CG ARG A 36 -5.708 -0.724 2.489 1.00 0.00 C ATOM 523 CD ARG A 36 -6.102 -1.530 3.719 1.00 0.00 C ATOM 524 NE ARG A 36 -5.929 -0.760 4.953 1.00 0.00 N ATOM 525 CZ ARG A 36 -6.127 -1.234 6.190 1.00 0.00 C ATOM 526 NH1 ARG A 36 -6.429 -2.507 6.395 1.00 0.00 N1+ ATOM 527 NH2 ARG A 36 -5.995 -0.424 7.233 1.00 0.00 N ATOM 0 H ARG A 36 -3.807 0.319 0.162 1.00 0.00 H new ATOM 0 HA ARG A 36 -5.645 -1.661 -0.812 1.00 0.00 H new ATOM 0 HB2 ARG A 36 -7.269 -1.249 1.149 1.00 0.00 H new ATOM 0 HB3 ARG A 36 -6.014 -2.461 1.307 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -4.624 -0.615 2.454 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -6.128 0.280 2.558 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -7.142 -1.844 3.630 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -5.498 -2.436 3.768 1.00 0.00 H new ATOM 0 HE ARG A 36 -5.635 0.213 4.863 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -6.514 -3.145 5.604 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -6.576 -2.850 7.344 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -5.744 0.554 7.090 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -6.145 -0.780 8.177 1.00 0.00 H new ATOM 541 N ASP A 37 -7.567 0.275 -0.761 1.00 0.00 N ATOM 542 CA ASP A 37 -8.369 1.343 -1.375 1.00 0.00 C ATOM 543 C ASP A 37 -9.467 1.833 -0.441 1.00 0.00 C ATOM 544 O ASP A 37 -9.408 2.953 0.059 1.00 0.00 O ATOM 545 CB ASP A 37 -8.985 0.850 -2.693 1.00 0.00 C ATOM 546 CG ASP A 37 -10.107 1.742 -3.200 1.00 0.00 C ATOM 547 OD1 ASP A 37 -11.286 1.341 -3.090 1.00 0.00 O ATOM 548 OD2 ASP A 37 -9.822 2.836 -3.715 1.00 0.00 O1- ATOM 0 H ASP A 37 -8.111 -0.540 -0.477 1.00 0.00 H new ATOM 0 HA ASP A 37 -7.702 2.182 -1.575 1.00 0.00 H new ATOM 0 HB2 ASP A 37 -8.205 0.792 -3.452 1.00 0.00 H new ATOM 0 HB3 ASP A 37 -9.368 -0.161 -2.552 1.00 0.00 H new ATOM 553 N ASP A 38 -10.475 0.993 -0.225 1.00 0.00 N ATOM 554 CA ASP A 38 -11.573 1.319 0.682 1.00 0.00 C ATOM 555 C ASP A 38 -11.031 1.650 2.059 1.00 0.00 C ATOM 556 O ASP A 38 -11.469 2.595 2.712 1.00 0.00 O ATOM 557 CB ASP A 38 -12.539 0.143 0.774 1.00 0.00 C ATOM 558 CG ASP A 38 -13.728 0.433 1.672 1.00 0.00 C ATOM 559 OD1 ASP A 38 -13.684 0.067 2.867 1.00 0.00 O ATOM 560 OD2 ASP A 38 -14.720 1.011 1.184 1.00 0.00 O1- ATOM 0 H ASP A 38 -10.555 0.077 -0.667 1.00 0.00 H new ATOM 0 HA ASP A 38 -12.105 2.187 0.293 1.00 0.00 H new ATOM 0 HB2 ASP A 38 -12.896 -0.108 -0.225 1.00 0.00 H new ATOM 0 HB3 ASP A 38 -12.007 -0.730 1.152 1.00 0.00 H new ATOM 565 N PHE A 39 -10.063 0.864 2.480 1.00 0.00 N ATOM 566 CA PHE A 39 -9.354 1.112 3.713 1.00 0.00 C ATOM 567 C PHE A 39 -8.018 1.742 3.351 1.00 0.00 C ATOM 568 O PHE A 39 -7.593 1.643 2.202 1.00 0.00 O ATOM 569 CB PHE A 39 -9.152 -0.195 4.464 1.00 0.00 C ATOM 570 CG PHE A 39 -10.373 -1.074 4.494 1.00 0.00 C ATOM 571 CD1 PHE A 39 -11.367 -0.862 5.433 1.00 0.00 C ATOM 572 CD2 PHE A 39 -10.529 -2.113 3.581 1.00 0.00 C ATOM 573 CE1 PHE A 39 -12.494 -1.660 5.466 1.00 0.00 C ATOM 574 CE2 PHE A 39 -11.655 -2.914 3.612 1.00 0.00 C ATOM 575 CZ PHE A 39 -12.638 -2.688 4.554 1.00 0.00 C ATOM 0 H PHE A 39 -9.747 0.036 1.976 1.00 0.00 H new ATOM 0 HA PHE A 39 -9.918 1.781 4.362 1.00 0.00 H new ATOM 0 HB2 PHE A 39 -8.331 -0.745 4.003 1.00 0.00 H new ATOM 0 HB3 PHE A 39 -8.851 0.028 5.488 1.00 0.00 H new ATOM 0 HD1 PHE A 39 -11.260 -0.061 6.150 1.00 0.00 H new ATOM 0 HD2 PHE A 39 -9.763 -2.295 2.842 1.00 0.00 H new ATOM 0 HE1 PHE A 39 -13.262 -1.481 6.204 1.00 0.00 H new ATOM 0 HE2 PHE A 39 -11.766 -3.717 2.899 1.00 0.00 H new ATOM 0 HZ PHE A 39 -13.518 -3.313 4.578 1.00 0.00 H new ATOM 585 N ARG A 40 -7.339 2.369 4.297 1.00 0.00 N ATOM 586 CA ARG A 40 -6.177 3.169 3.941 1.00 0.00 C ATOM 587 C ARG A 40 -4.917 2.639 4.615 1.00 0.00 C ATOM 588 O ARG A 40 -4.858 2.491 5.835 1.00 0.00 O ATOM 589 CB ARG A 40 -6.408 4.643 4.314 1.00 0.00 C ATOM 590 CG ARG A 40 -7.639 5.264 3.661 1.00 0.00 C ATOM 591 CD ARG A 40 -8.907 4.961 4.444 1.00 0.00 C ATOM 592 NE ARG A 40 -10.113 5.280 3.684 1.00 0.00 N ATOM 593 CZ ARG A 40 -11.258 5.685 4.232 1.00 0.00 C ATOM 594 NH1 ARG A 40 -11.353 5.848 5.545 1.00 0.00 N1+ ATOM 595 NH2 ARG A 40 -12.313 5.919 3.461 1.00 0.00 N ATOM 0 H ARG A 40 -7.563 2.343 5.292 1.00 0.00 H new ATOM 0 HA ARG A 40 -6.035 3.098 2.863 1.00 0.00 H new ATOM 0 HB2 ARG A 40 -6.505 4.722 5.397 1.00 0.00 H new ATOM 0 HB3 ARG A 40 -5.529 5.221 4.030 1.00 0.00 H new ATOM 0 HG2 ARG A 40 -7.506 6.343 3.588 1.00 0.00 H new ATOM 0 HG3 ARG A 40 -7.741 4.886 2.644 1.00 0.00 H new ATOM 0 HD2 ARG A 40 -8.920 3.906 4.717 1.00 0.00 H new ATOM 0 HD3 ARG A 40 -8.903 5.531 5.373 1.00 0.00 H new ATOM 0 HE ARG A 40 -10.076 5.187 2.669 1.00 0.00 H new ATOM 0 HH11 ARG A 40 -10.547 5.663 6.142 1.00 0.00 H new ATOM 0 HH12 ARG A 40 -12.232 6.158 5.958 1.00 0.00 H new ATOM 0 HH21 ARG A 40 -12.246 5.789 2.452 1.00 0.00 H new ATOM 0 HH22 ARG A 40 -13.191 6.229 3.878 1.00 0.00 H new ATOM 609 N CYS A 41 -3.932 2.310 3.793 1.00 0.00 N ATOM 610 CA CYS A 41 -2.636 1.829 4.259 1.00 0.00 C ATOM 611 C CYS A 41 -1.458 2.563 3.544 1.00 0.00 C ATOM 612 O CYS A 41 -1.535 2.816 2.351 1.00 0.00 O ATOM 613 CB CYS A 41 -2.614 0.314 4.041 1.00 0.00 C ATOM 614 SG CYS A 41 -2.976 -0.693 5.525 1.00 0.00 S ATOM 0 H CYS A 41 -4.008 2.369 2.778 1.00 0.00 H new ATOM 0 HA CYS A 41 -2.498 2.048 5.318 1.00 0.00 H new ATOM 0 HB2 CYS A 41 -3.339 0.064 3.266 1.00 0.00 H new ATOM 0 HB3 CYS A 41 -1.632 0.032 3.661 1.00 0.00 H new ATOM 619 N TRP A 42 -0.387 2.922 4.273 1.00 0.00 N ATOM 620 CA TRP A 42 0.848 3.503 3.673 1.00 0.00 C ATOM 621 C TRP A 42 1.832 2.429 3.130 1.00 0.00 C ATOM 622 O TRP A 42 2.517 1.754 3.907 1.00 0.00 O ATOM 623 CB TRP A 42 1.613 4.315 4.731 1.00 0.00 C ATOM 624 CG TRP A 42 0.850 5.435 5.371 1.00 0.00 C ATOM 625 CD1 TRP A 42 0.057 5.359 6.480 1.00 0.00 C ATOM 626 CD2 TRP A 42 0.835 6.807 4.961 1.00 0.00 C ATOM 627 NE1 TRP A 42 -0.461 6.596 6.774 1.00 0.00 N ATOM 628 CE2 TRP A 42 -0.001 7.502 5.855 1.00 0.00 C ATOM 629 CE3 TRP A 42 1.439 7.512 3.921 1.00 0.00 C ATOM 630 CZ2 TRP A 42 -0.244 8.870 5.736 1.00 0.00 C ATOM 631 CZ3 TRP A 42 1.197 8.864 3.803 1.00 0.00 C ATOM 632 CH2 TRP A 42 0.358 9.532 4.704 1.00 0.00 C ATOM 0 H TRP A 42 -0.343 2.823 5.287 1.00 0.00 H new ATOM 0 HA TRP A 42 0.509 4.122 2.842 1.00 0.00 H new ATOM 0 HB2 TRP A 42 1.946 3.634 5.514 1.00 0.00 H new ATOM 0 HB3 TRP A 42 2.508 4.729 4.267 1.00 0.00 H new ATOM 0 HD1 TRP A 42 -0.135 4.458 7.043 1.00 0.00 H new ATOM 0 HE1 TRP A 42 -1.087 6.807 7.551 1.00 0.00 H new ATOM 0 HE3 TRP A 42 2.086 7.007 3.219 1.00 0.00 H new ATOM 0 HZ2 TRP A 42 -0.885 9.387 6.435 1.00 0.00 H new ATOM 0 HZ3 TRP A 42 1.663 9.418 3.001 1.00 0.00 H new ATOM 0 HH2 TRP A 42 0.184 10.591 4.580 1.00 0.00 H new ATOM 643 N CYS A 43 1.943 2.248 1.820 1.00 0.00 N ATOM 644 CA CYS A 43 2.954 1.314 1.319 1.00 0.00 C ATOM 645 C CYS A 43 4.248 2.070 1.029 1.00 0.00 C ATOM 646 O CYS A 43 4.265 3.032 0.258 1.00 0.00 O ATOM 647 CB CYS A 43 2.499 0.525 0.076 1.00 0.00 C ATOM 648 SG CYS A 43 3.405 -1.053 -0.157 1.00 0.00 S ATOM 0 H CYS A 43 1.376 2.710 1.109 1.00 0.00 H new ATOM 0 HA CYS A 43 3.119 0.572 2.101 1.00 0.00 H new ATOM 0 HB2 CYS A 43 1.433 0.314 0.159 1.00 0.00 H new ATOM 0 HB3 CYS A 43 2.633 1.147 -0.809 1.00 0.00 H new ATOM 653 N THR A 44 5.316 1.652 1.691 1.00 0.00 N ATOM 654 CA THR A 44 6.624 2.267 1.525 1.00 0.00 C ATOM 655 C THR A 44 7.473 1.467 0.548 1.00 0.00 C ATOM 656 O THR A 44 7.493 0.232 0.610 1.00 0.00 O ATOM 657 CB THR A 44 7.365 2.350 2.875 1.00 0.00 C ATOM 658 OG1 THR A 44 6.471 2.803 3.889 1.00 0.00 O ATOM 659 CG2 THR A 44 8.557 3.283 2.796 1.00 0.00 C ATOM 0 H THR A 44 5.301 0.879 2.357 1.00 0.00 H new ATOM 0 HA THR A 44 6.467 3.273 1.135 1.00 0.00 H new ATOM 0 HB THR A 44 7.729 1.352 3.120 1.00 0.00 H new ATOM 0 HG1 THR A 44 6.976 3.005 4.704 1.00 0.00 H new ATOM 0 HG21 THR A 44 9.056 3.318 3.764 1.00 0.00 H new ATOM 0 HG22 THR A 44 9.254 2.919 2.041 1.00 0.00 H new ATOM 0 HG23 THR A 44 8.219 4.283 2.526 1.00 0.00 H new ATOM 667 N ASN A 45 8.146 2.180 -0.351 1.00 0.00 N ATOM 668 CA ASN A 45 9.091 1.589 -1.294 1.00 0.00 C ATOM 669 C ASN A 45 9.989 2.701 -1.841 1.00 0.00 C ATOM 670 O ASN A 45 9.839 3.857 -1.457 1.00 0.00 O ATOM 671 CB ASN A 45 8.341 0.868 -2.423 1.00 0.00 C ATOM 672 CG ASN A 45 9.265 0.068 -3.327 1.00 0.00 C ATOM 673 OD1 ASN A 45 9.681 0.538 -4.384 1.00 0.00 O ATOM 674 ND2 ASN A 45 9.612 -1.137 -2.905 1.00 0.00 N ATOM 0 H ASN A 45 8.050 3.191 -0.446 1.00 0.00 H new ATOM 0 HA ASN A 45 9.709 0.845 -0.791 1.00 0.00 H new ATOM 0 HB2 ASN A 45 7.596 0.200 -1.990 1.00 0.00 H new ATOM 0 HB3 ASN A 45 7.801 1.602 -3.021 1.00 0.00 H new ATOM 0 HD21 ASN A 45 10.245 -1.710 -3.463 1.00 0.00 H new ATOM 0 HD22 ASN A 45 9.246 -1.493 -2.022 1.00 0.00 H new ATOM 681 N ARG A 46 10.931 2.371 -2.704 1.00 0.00 N ATOM 682 CA ARG A 46 11.839 3.376 -3.227 1.00 0.00 C ATOM 683 C ARG A 46 11.271 3.954 -4.514 1.00 0.00 C ATOM 684 O ARG A 46 10.917 3.209 -5.427 1.00 0.00 O ATOM 685 CB ARG A 46 13.232 2.792 -3.485 1.00 0.00 C ATOM 686 CG ARG A 46 13.793 1.981 -2.331 1.00 0.00 C ATOM 687 CD ARG A 46 13.456 0.507 -2.465 1.00 0.00 C ATOM 688 NE ARG A 46 14.009 -0.278 -1.367 1.00 0.00 N ATOM 689 CZ ARG A 46 13.852 -1.593 -1.236 1.00 0.00 C ATOM 690 NH1 ARG A 46 13.138 -2.273 -2.124 1.00 0.00 N1+ ATOM 691 NH2 ARG A 46 14.408 -2.226 -0.213 1.00 0.00 N ATOM 0 H ARG A 46 11.087 1.426 -3.055 1.00 0.00 H new ATOM 0 HA ARG A 46 11.941 4.165 -2.482 1.00 0.00 H new ATOM 0 HB2 ARG A 46 13.189 2.159 -4.372 1.00 0.00 H new ATOM 0 HB3 ARG A 46 13.919 3.608 -3.708 1.00 0.00 H new ATOM 0 HG2 ARG A 46 14.875 2.105 -2.291 1.00 0.00 H new ATOM 0 HG3 ARG A 46 13.394 2.362 -1.391 1.00 0.00 H new ATOM 0 HD2 ARG A 46 12.373 0.383 -2.491 1.00 0.00 H new ATOM 0 HD3 ARG A 46 13.843 0.130 -3.412 1.00 0.00 H new ATOM 0 HE ARG A 46 14.550 0.212 -0.655 1.00 0.00 H new ATOM 0 HH11 ARG A 46 12.707 -1.788 -2.911 1.00 0.00 H new ATOM 0 HH12 ARG A 46 13.020 -3.281 -2.020 1.00 0.00 H new ATOM 0 HH21 ARG A 46 14.955 -1.705 0.472 1.00 0.00 H new ATOM 0 HH22 ARG A 46 14.289 -3.234 -0.111 1.00 0.00 H new ATOM 705 N CYS A 47 11.156 5.270 -4.579 1.00 0.00 N ATOM 706 CA CYS A 47 10.625 5.920 -5.762 1.00 0.00 C ATOM 707 C CYS A 47 11.745 6.619 -6.524 1.00 0.00 C ATOM 708 O CYS A 47 12.063 6.174 -7.648 1.00 0.00 O ATOM 709 CB CYS A 47 9.493 6.898 -5.401 1.00 0.00 C ATOM 710 SG CYS A 47 9.982 8.330 -4.375 1.00 0.00 S ATOM 711 OXT CYS A 47 12.346 7.569 -5.976 1.00 0.00 O ATOM 0 H CYS A 47 11.423 5.906 -3.828 1.00 0.00 H new ATOM 0 HA CYS A 47 10.194 5.158 -6.411 1.00 0.00 H new ATOM 0 HB2 CYS A 47 9.051 7.270 -6.325 1.00 0.00 H new ATOM 0 HB3 CYS A 47 8.714 6.346 -4.875 1.00 0.00 H new