USER MOD reduce.3.24.130724 H: found=0, std=0, add=343, rem=0, adj=9 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 Set 1.1: A 23 HIS : no HD1:sc= -1.95 K(o=-5.6,f=-3.4!) USER MOD Set 1.2: A 27 ASN : amide:sc= -3.68 K(o=-5.6,f=-3.4) USER MOD Single : A 1 LYS N :NH3+ -111:sc= 0.0809 (180deg=0) USER MOD Single : A 1 LYS NZ :NH3+ 142:sc= 0.91 (180deg=-0.301!) USER MOD Single : A 2 THR OG1 : rot 77:sc= -6.29! USER MOD Single : A 5 ASN : amide:sc= -0.145 X(o=-0.15,f=0) USER MOD Single : A 7 SER OG : rot -38:sc= 1.1 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 : amide:sc= -7.86! K(o=-7.9!,f=-0.32) USER MOD Single : A 21 ASN : amide:sc= -3.87! K(o=-3.9!,f=-0.49) USER MOD Single : A 22 LYS NZ :NH3+ -147:sc= -1.92! (180deg=-3.95!) USER MOD Single : A 26 ASN : amide:sc= 0.867 K(o=0.87,f=0) USER MOD Single : A 29 HIS : no HE2:sc= 0.289 K(o=0.29,f=-1.9) USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 44 THR OG1 : rot -170:sc= -3.16! USER MOD Single : A 45 ASN : amide:sc= -5.86! C(o=-5.9!,f=-4.8!) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 12.529 5.587 6.423 1.00 0.00 N ATOM 2 CA LYS A 1 11.571 5.080 5.416 1.00 0.00 C ATOM 3 C LYS A 1 11.949 5.527 4.015 1.00 0.00 C ATOM 4 O LYS A 1 12.741 6.448 3.829 1.00 0.00 O ATOM 5 CB LYS A 1 10.153 5.581 5.714 1.00 0.00 C ATOM 6 CG LYS A 1 9.423 4.813 6.801 1.00 0.00 C ATOM 7 CD LYS A 1 8.011 5.349 6.984 1.00 0.00 C ATOM 8 CE LYS A 1 7.211 4.510 7.965 1.00 0.00 C ATOM 9 NZ LYS A 1 5.854 5.070 8.196 1.00 0.00 N1+ ATOM 0 H1 LYS A 1 13.078 4.793 6.810 1.00 0.00 H new ATOM 0 H2 LYS A 1 13.174 6.269 5.976 1.00 0.00 H new ATOM 0 H3 LYS A 1 12.009 6.055 7.192 1.00 0.00 H new ATOM 0 HA LYS A 1 11.603 3.992 5.470 1.00 0.00 H new ATOM 0 HB2 LYS A 1 10.207 6.630 6.003 1.00 0.00 H new ATOM 0 HB3 LYS A 1 9.565 5.533 4.797 1.00 0.00 H new ATOM 0 HG2 LYS A 1 9.385 3.755 6.542 1.00 0.00 H new ATOM 0 HG3 LYS A 1 9.972 4.892 7.740 1.00 0.00 H new ATOM 0 HD2 LYS A 1 8.056 6.379 7.339 1.00 0.00 H new ATOM 0 HD3 LYS A 1 7.501 5.366 6.021 1.00 0.00 H new ATOM 0 HE2 LYS A 1 7.124 3.492 7.585 1.00 0.00 H new ATOM 0 HE3 LYS A 1 7.746 4.452 8.913 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 5.168 4.293 8.282 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 5.854 5.631 9.072 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 5.589 5.679 7.396 1.00 0.00 H new ATOM 25 N THR A 2 11.374 4.848 3.042 1.00 0.00 N ATOM 26 CA THR A 2 11.409 5.273 1.659 1.00 0.00 C ATOM 27 C THR A 2 10.066 5.888 1.321 1.00 0.00 C ATOM 28 O THR A 2 9.212 6.007 2.201 1.00 0.00 O ATOM 29 CB THR A 2 11.718 4.131 0.684 1.00 0.00 C ATOM 30 OG1 THR A 2 10.679 3.163 0.730 1.00 0.00 O ATOM 31 CG2 THR A 2 13.044 3.479 1.022 1.00 0.00 C ATOM 0 H THR A 2 10.865 3.977 3.192 1.00 0.00 H new ATOM 0 HA THR A 2 12.218 5.995 1.549 1.00 0.00 H new ATOM 0 HB THR A 2 11.784 4.545 -0.322 1.00 0.00 H new ATOM 0 HG1 THR A 2 9.901 3.495 0.236 1.00 0.00 H new ATOM 0 HG21 THR A 2 13.243 2.672 0.317 1.00 0.00 H new ATOM 0 HG22 THR A 2 13.841 4.220 0.958 1.00 0.00 H new ATOM 0 HG23 THR A 2 13.004 3.076 2.034 1.00 0.00 H new ATOM 39 N CYS A 3 9.901 6.320 0.089 1.00 0.00 N ATOM 40 CA CYS A 3 8.685 7.009 -0.329 1.00 0.00 C ATOM 41 C CYS A 3 7.450 6.202 0.076 1.00 0.00 C ATOM 42 O CYS A 3 7.218 5.098 -0.414 1.00 0.00 O ATOM 43 CB CYS A 3 8.713 7.214 -1.842 1.00 0.00 C ATOM 44 SG CYS A 3 10.334 7.782 -2.457 1.00 0.00 S ATOM 0 H CYS A 3 10.595 6.208 -0.650 1.00 0.00 H new ATOM 0 HA CYS A 3 8.635 7.980 0.164 1.00 0.00 H new ATOM 0 HB2 CYS A 3 8.452 6.277 -2.335 1.00 0.00 H new ATOM 0 HB3 CYS A 3 7.951 7.942 -2.118 1.00 0.00 H new ATOM 49 N GLU A 4 6.674 6.747 0.991 1.00 0.00 N ATOM 50 CA GLU A 4 5.527 6.042 1.525 1.00 0.00 C ATOM 51 C GLU A 4 4.273 6.863 1.324 1.00 0.00 C ATOM 52 O GLU A 4 4.302 8.095 1.393 1.00 0.00 O ATOM 53 CB GLU A 4 5.725 5.747 3.014 1.00 0.00 C ATOM 54 CG GLU A 4 4.551 5.029 3.671 1.00 0.00 C ATOM 55 CD GLU A 4 4.695 4.968 5.177 1.00 0.00 C ATOM 56 OE1 GLU A 4 4.685 6.031 5.829 1.00 0.00 O ATOM 57 OE2 GLU A 4 4.828 3.857 5.720 1.00 0.00 O1- ATOM 0 H GLU A 4 6.818 7.678 1.381 1.00 0.00 H new ATOM 0 HA GLU A 4 5.423 5.096 0.993 1.00 0.00 H new ATOM 0 HB2 GLU A 4 6.622 5.140 3.136 1.00 0.00 H new ATOM 0 HB3 GLU A 4 5.902 6.686 3.539 1.00 0.00 H new ATOM 0 HG2 GLU A 4 3.624 5.542 3.416 1.00 0.00 H new ATOM 0 HG3 GLU A 4 4.476 4.017 3.273 1.00 0.00 H new ATOM 64 N ASN A 5 3.182 6.184 1.056 1.00 0.00 N ATOM 65 CA ASN A 5 1.910 6.847 0.909 1.00 0.00 C ATOM 66 C ASN A 5 0.813 6.003 1.502 1.00 0.00 C ATOM 67 O ASN A 5 0.902 4.773 1.540 1.00 0.00 O ATOM 68 CB ASN A 5 1.607 7.135 -0.559 1.00 0.00 C ATOM 69 CG ASN A 5 1.448 5.881 -1.394 1.00 0.00 C ATOM 70 OD1 ASN A 5 2.414 5.362 -1.957 1.00 0.00 O ATOM 71 ND2 ASN A 5 0.222 5.394 -1.482 1.00 0.00 N ATOM 0 H ASN A 5 3.151 5.172 0.935 1.00 0.00 H new ATOM 0 HA ASN A 5 1.961 7.797 1.441 1.00 0.00 H new ATOM 0 HB2 ASN A 5 0.693 7.726 -0.625 1.00 0.00 H new ATOM 0 HB3 ASN A 5 2.410 7.742 -0.977 1.00 0.00 H new ATOM 0 HD21 ASN A 5 0.045 4.554 -2.034 1.00 0.00 H new ATOM 0 HD22 ASN A 5 -0.547 5.858 -0.998 1.00 0.00 H new ATOM 78 N LEU A 6 -0.213 6.669 1.980 1.00 0.00 N ATOM 79 CA LEU A 6 -1.362 5.979 2.516 1.00 0.00 C ATOM 80 C LEU A 6 -2.347 5.730 1.393 1.00 0.00 C ATOM 81 O LEU A 6 -2.940 6.660 0.850 1.00 0.00 O ATOM 82 CB LEU A 6 -2.017 6.778 3.641 1.00 0.00 C ATOM 83 CG LEU A 6 -2.574 5.934 4.796 1.00 0.00 C ATOM 84 CD1 LEU A 6 -3.379 6.793 5.748 1.00 0.00 C ATOM 85 CD2 LEU A 6 -3.420 4.805 4.279 1.00 0.00 C ATOM 0 H LEU A 6 -0.275 7.687 2.008 1.00 0.00 H new ATOM 0 HA LEU A 6 -1.040 5.029 2.943 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -1.285 7.479 4.043 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -2.829 7.372 3.220 1.00 0.00 H new ATOM 0 HG LEU A 6 -1.727 5.511 5.337 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -3.764 6.175 6.559 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -2.741 7.575 6.160 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -4.212 7.248 5.212 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -3.802 4.223 5.118 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -4.255 5.209 3.707 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -2.817 4.163 3.637 1.00 0.00 H new ATOM 97 N SER A 7 -2.503 4.472 1.055 1.00 0.00 N ATOM 98 CA SER A 7 -3.322 4.075 -0.059 1.00 0.00 C ATOM 99 C SER A 7 -4.793 4.086 0.327 1.00 0.00 C ATOM 100 O SER A 7 -5.189 3.507 1.341 1.00 0.00 O ATOM 101 CB SER A 7 -2.890 2.694 -0.558 1.00 0.00 C ATOM 102 OG SER A 7 -2.839 1.739 0.496 1.00 0.00 O ATOM 0 H SER A 7 -2.063 3.695 1.548 1.00 0.00 H new ATOM 0 HA SER A 7 -3.188 4.790 -0.870 1.00 0.00 H new ATOM 0 HB2 SER A 7 -3.585 2.351 -1.324 1.00 0.00 H new ATOM 0 HB3 SER A 7 -1.909 2.769 -1.028 1.00 0.00 H new ATOM 0 HG SER A 7 -2.490 2.165 1.307 1.00 0.00 H new ATOM 108 N GLY A 8 -5.585 4.783 -0.471 1.00 0.00 N ATOM 109 CA GLY A 8 -7.012 4.830 -0.250 1.00 0.00 C ATOM 110 C GLY A 8 -7.702 5.744 -1.231 1.00 0.00 C ATOM 111 O GLY A 8 -8.746 5.406 -1.777 1.00 0.00 O ATOM 0 H GLY A 8 -5.260 5.321 -1.274 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -7.426 3.825 -0.336 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -7.211 5.171 0.766 1.00 0.00 H new ATOM 115 N THR A 9 -7.095 6.895 -1.463 1.00 0.00 N ATOM 116 CA THR A 9 -7.646 7.897 -2.365 1.00 0.00 C ATOM 117 C THR A 9 -6.734 9.115 -2.386 1.00 0.00 C ATOM 118 O THR A 9 -6.502 9.722 -3.433 1.00 0.00 O ATOM 119 CB THR A 9 -9.084 8.319 -1.967 1.00 0.00 C ATOM 120 OG1 THR A 9 -9.574 9.325 -2.863 1.00 0.00 O ATOM 121 CG2 THR A 9 -9.135 8.839 -0.537 1.00 0.00 C ATOM 0 H THR A 9 -6.209 7.163 -1.034 1.00 0.00 H new ATOM 0 HA THR A 9 -7.704 7.454 -3.359 1.00 0.00 H new ATOM 0 HB THR A 9 -9.717 7.434 -2.033 1.00 0.00 H new ATOM 0 HG1 THR A 9 -10.483 9.581 -2.601 1.00 0.00 H new ATOM 0 HG21 THR A 9 -10.157 9.126 -0.290 1.00 0.00 H new ATOM 0 HG22 THR A 9 -8.803 8.058 0.146 1.00 0.00 H new ATOM 0 HG23 THR A 9 -8.482 9.706 -0.442 1.00 0.00 H new ATOM 129 N PHE A 10 -6.203 9.454 -1.221 1.00 0.00 N ATOM 130 CA PHE A 10 -5.230 10.509 -1.109 1.00 0.00 C ATOM 131 C PHE A 10 -3.863 9.932 -1.393 1.00 0.00 C ATOM 132 O PHE A 10 -3.587 8.799 -1.009 1.00 0.00 O ATOM 133 CB PHE A 10 -5.278 11.165 0.282 1.00 0.00 C ATOM 134 CG PHE A 10 -5.772 10.261 1.384 1.00 0.00 C ATOM 135 CD1 PHE A 10 -7.091 10.329 1.797 1.00 0.00 C ATOM 136 CD2 PHE A 10 -4.928 9.352 2.002 1.00 0.00 C ATOM 137 CE1 PHE A 10 -7.563 9.510 2.805 1.00 0.00 C ATOM 138 CE2 PHE A 10 -5.396 8.529 3.009 1.00 0.00 C ATOM 139 CZ PHE A 10 -6.714 8.606 3.410 1.00 0.00 C ATOM 0 H PHE A 10 -6.438 9.004 -0.337 1.00 0.00 H new ATOM 0 HA PHE A 10 -5.455 11.291 -1.834 1.00 0.00 H new ATOM 0 HB2 PHE A 10 -4.279 11.517 0.538 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -5.922 12.043 0.234 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -7.761 11.032 1.325 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -3.895 9.286 1.694 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -8.594 9.577 3.119 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -4.729 7.824 3.483 1.00 0.00 H new ATOM 0 HZ PHE A 10 -7.080 7.961 4.195 1.00 0.00 H new ATOM 149 N LYS A 11 -3.046 10.699 -2.107 1.00 0.00 N ATOM 150 CA LYS A 11 -1.683 10.308 -2.484 1.00 0.00 C ATOM 151 C LYS A 11 -1.610 8.881 -3.056 1.00 0.00 C ATOM 152 O LYS A 11 -0.595 8.197 -2.918 1.00 0.00 O ATOM 153 CB LYS A 11 -0.699 10.505 -1.309 1.00 0.00 C ATOM 154 CG LYS A 11 -0.817 9.502 -0.165 1.00 0.00 C ATOM 155 CD LYS A 11 -1.655 10.035 0.977 1.00 0.00 C ATOM 156 CE LYS A 11 -0.921 11.115 1.758 1.00 0.00 C ATOM 157 NZ LYS A 11 -1.801 11.776 2.755 1.00 0.00 N1+ ATOM 0 H LYS A 11 -3.311 11.623 -2.447 1.00 0.00 H new ATOM 0 HA LYS A 11 -1.377 10.974 -3.291 1.00 0.00 H new ATOM 0 HB2 LYS A 11 0.317 10.462 -1.701 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -0.843 11.507 -0.904 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -1.259 8.578 -0.538 1.00 0.00 H new ATOM 0 HG3 LYS A 11 0.179 9.253 0.202 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -2.588 10.440 0.585 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -1.919 9.217 1.647 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -0.063 10.675 2.267 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -0.532 11.862 1.066 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -1.262 12.505 3.265 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -2.606 12.218 2.268 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -2.152 11.068 3.431 1.00 0.00 H new ATOM 171 N GLY A 12 -2.684 8.452 -3.718 1.00 0.00 N ATOM 172 CA GLY A 12 -2.692 7.157 -4.377 1.00 0.00 C ATOM 173 C GLY A 12 -3.457 6.086 -3.611 1.00 0.00 C ATOM 174 O GLY A 12 -3.187 5.844 -2.437 1.00 0.00 O ATOM 0 H GLY A 12 -3.551 8.981 -3.809 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -3.132 7.266 -5.368 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -1.664 6.825 -4.519 1.00 0.00 H new ATOM 178 N PRO A 13 -4.442 5.437 -4.255 1.00 0.00 N ATOM 179 CA PRO A 13 -5.161 4.296 -3.691 1.00 0.00 C ATOM 180 C PRO A 13 -4.511 2.968 -4.087 1.00 0.00 C ATOM 181 O PRO A 13 -3.474 2.957 -4.752 1.00 0.00 O ATOM 182 CB PRO A 13 -6.533 4.444 -4.333 1.00 0.00 C ATOM 183 CG PRO A 13 -6.258 5.008 -5.690 1.00 0.00 C ATOM 184 CD PRO A 13 -4.960 5.782 -5.590 1.00 0.00 C ATOM 0 HA PRO A 13 -5.176 4.286 -2.601 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -7.045 3.484 -4.399 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -7.173 5.107 -3.751 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -6.177 4.212 -6.430 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -7.072 5.659 -6.010 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -4.262 5.494 -6.376 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -5.126 6.855 -5.689 1.00 0.00 H new ATOM 192 N CYS A 14 -5.105 1.848 -3.679 1.00 0.00 N ATOM 193 CA CYS A 14 -4.548 0.548 -4.032 1.00 0.00 C ATOM 194 C CYS A 14 -5.653 -0.485 -4.315 1.00 0.00 C ATOM 195 O CYS A 14 -6.195 -0.515 -5.416 1.00 0.00 O ATOM 196 CB CYS A 14 -3.588 0.063 -2.939 1.00 0.00 C ATOM 197 SG CYS A 14 -2.325 -1.120 -3.518 1.00 0.00 S ATOM 0 H CYS A 14 -5.954 1.815 -3.115 1.00 0.00 H new ATOM 0 HA CYS A 14 -3.980 0.663 -4.955 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -3.087 0.927 -2.503 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -4.168 -0.404 -2.143 1.00 0.00 H new ATOM 202 N ILE A 15 -6.014 -1.313 -3.330 1.00 0.00 N ATOM 203 CA ILE A 15 -7.005 -2.372 -3.560 1.00 0.00 C ATOM 204 C ILE A 15 -8.098 -2.378 -2.481 1.00 0.00 C ATOM 205 O ILE A 15 -7.806 -2.328 -1.289 1.00 0.00 O ATOM 206 CB ILE A 15 -6.350 -3.770 -3.604 1.00 0.00 C ATOM 207 CG1 ILE A 15 -5.689 -4.097 -2.266 1.00 0.00 C ATOM 208 CG2 ILE A 15 -5.334 -3.853 -4.734 1.00 0.00 C ATOM 209 CD1 ILE A 15 -5.245 -5.533 -2.152 1.00 0.00 C ATOM 0 H ILE A 15 -5.643 -1.274 -2.381 1.00 0.00 H new ATOM 0 HA ILE A 15 -7.456 -2.153 -4.528 1.00 0.00 H new ATOM 0 HB ILE A 15 -7.132 -4.506 -3.791 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -4.826 -3.446 -2.127 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -6.389 -3.876 -1.460 1.00 0.00 H new ATOM 0 HG21 ILE A 15 -4.885 -4.846 -4.747 1.00 0.00 H new ATOM 0 HG22 ILE A 15 -5.832 -3.668 -5.686 1.00 0.00 H new ATOM 0 HG23 ILE A 15 -4.556 -3.105 -4.580 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -4.784 -5.695 -1.177 1.00 0.00 H new ATOM 0 HD12 ILE A 15 -6.108 -6.190 -2.259 1.00 0.00 H new ATOM 0 HD13 ILE A 15 -4.521 -5.753 -2.937 1.00 0.00 H new ATOM 221 N PRO A 16 -9.379 -2.467 -2.871 1.00 0.00 N ATOM 222 CA PRO A 16 -10.504 -2.404 -1.928 1.00 0.00 C ATOM 223 C PRO A 16 -10.695 -3.696 -1.130 1.00 0.00 C ATOM 224 O PRO A 16 -11.743 -3.909 -0.525 1.00 0.00 O ATOM 225 CB PRO A 16 -11.728 -2.157 -2.827 1.00 0.00 C ATOM 226 CG PRO A 16 -11.192 -1.955 -4.210 1.00 0.00 C ATOM 227 CD PRO A 16 -9.856 -2.635 -4.249 1.00 0.00 C ATOM 0 HA PRO A 16 -10.339 -1.631 -1.178 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -12.413 -3.004 -2.794 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -12.286 -1.282 -2.494 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -11.866 -2.380 -4.954 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -11.094 -0.894 -4.438 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -9.943 -3.686 -4.524 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -9.184 -2.171 -4.971 1.00 0.00 H new ATOM 235 N ASP A 17 -9.676 -4.543 -1.118 1.00 0.00 N ATOM 236 CA ASP A 17 -9.775 -5.851 -0.476 1.00 0.00 C ATOM 237 C ASP A 17 -9.416 -5.779 1.012 1.00 0.00 C ATOM 238 O ASP A 17 -9.783 -6.655 1.789 1.00 0.00 O ATOM 239 CB ASP A 17 -8.869 -6.848 -1.198 1.00 0.00 C ATOM 240 CG ASP A 17 -9.162 -6.935 -2.685 1.00 0.00 C ATOM 241 OD1 ASP A 17 -8.507 -6.210 -3.465 1.00 0.00 O ATOM 242 OD2 ASP A 17 -10.045 -7.722 -3.082 1.00 0.00 O1- ATOM 0 H ASP A 17 -8.770 -4.350 -1.545 1.00 0.00 H new ATOM 0 HA ASP A 17 -10.810 -6.187 -0.544 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -7.828 -6.558 -1.053 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -8.990 -7.834 -0.750 1.00 0.00 H new ATOM 247 N GLY A 18 -8.681 -4.735 1.402 1.00 0.00 N ATOM 248 CA GLY A 18 -8.444 -4.458 2.820 1.00 0.00 C ATOM 249 C GLY A 18 -7.275 -5.203 3.429 1.00 0.00 C ATOM 250 O GLY A 18 -6.872 -4.929 4.552 1.00 0.00 O ATOM 0 H GLY A 18 -8.243 -4.073 0.762 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -8.278 -3.388 2.943 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -9.346 -4.707 3.379 1.00 0.00 H new ATOM 254 N ASN A 19 -6.716 -6.101 2.672 1.00 0.00 N ATOM 255 CA ASN A 19 -5.576 -6.897 3.093 1.00 0.00 C ATOM 256 C ASN A 19 -4.301 -6.214 2.637 1.00 0.00 C ATOM 257 O ASN A 19 -3.593 -6.706 1.760 1.00 0.00 O ATOM 258 CB ASN A 19 -5.686 -8.298 2.488 1.00 0.00 C ATOM 259 CG ASN A 19 -6.294 -8.276 1.094 1.00 0.00 C ATOM 260 OD1 ASN A 19 -6.960 -9.223 0.678 1.00 0.00 O ATOM 261 ND2 ASN A 19 -6.056 -7.195 0.360 1.00 0.00 N ATOM 0 H ASN A 19 -7.037 -6.312 1.727 1.00 0.00 H new ATOM 0 HA ASN A 19 -5.558 -6.988 4.179 1.00 0.00 H new ATOM 0 HB2 ASN A 19 -4.696 -8.751 2.443 1.00 0.00 H new ATOM 0 HB3 ASN A 19 -6.295 -8.926 3.138 1.00 0.00 H new ATOM 0 HD21 ASN A 19 -6.431 -7.128 -0.586 1.00 0.00 H new ATOM 0 HD22 ASN A 19 -5.499 -6.431 0.743 1.00 0.00 H new ATOM 268 N CYS A 20 -4.042 -5.056 3.214 1.00 0.00 N ATOM 269 CA CYS A 20 -2.998 -4.195 2.751 1.00 0.00 C ATOM 270 C CYS A 20 -1.629 -4.847 2.780 1.00 0.00 C ATOM 271 O CYS A 20 -0.993 -4.984 1.727 1.00 0.00 O ATOM 272 CB CYS A 20 -3.021 -2.878 3.527 1.00 0.00 C ATOM 273 SG CYS A 20 -2.849 -2.988 5.335 1.00 0.00 S ATOM 0 H CYS A 20 -4.557 -4.695 4.017 1.00 0.00 H new ATOM 0 HA CYS A 20 -3.193 -3.984 1.699 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -2.218 -2.246 3.147 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -3.959 -2.369 3.305 1.00 0.00 H new ATOM 278 N ASN A 21 -1.200 -5.268 3.959 1.00 0.00 N ATOM 279 CA ASN A 21 0.159 -5.758 4.151 1.00 0.00 C ATOM 280 C ASN A 21 0.494 -6.891 3.199 1.00 0.00 C ATOM 281 O ASN A 21 1.440 -6.789 2.423 1.00 0.00 O ATOM 282 CB ASN A 21 0.376 -6.197 5.596 1.00 0.00 C ATOM 283 CG ASN A 21 0.532 -5.031 6.542 1.00 0.00 C ATOM 284 OD1 ASN A 21 0.124 -5.094 7.701 1.00 0.00 O ATOM 285 ND2 ASN A 21 1.127 -3.956 6.065 1.00 0.00 N ATOM 0 H ASN A 21 -1.775 -5.281 4.802 1.00 0.00 H new ATOM 0 HA ASN A 21 0.833 -4.931 3.928 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -0.467 -6.809 5.916 1.00 0.00 H new ATOM 0 HB3 ASN A 21 1.265 -6.826 5.651 1.00 0.00 H new ATOM 0 HD21 ASN A 21 1.262 -3.140 6.662 1.00 0.00 H new ATOM 0 HD22 ASN A 21 1.453 -3.940 5.098 1.00 0.00 H new ATOM 292 N LYS A 22 -0.302 -7.943 3.221 1.00 0.00 N ATOM 293 CA LYS A 22 0.003 -9.130 2.440 1.00 0.00 C ATOM 294 C LYS A 22 0.049 -8.826 0.948 1.00 0.00 C ATOM 295 O LYS A 22 0.826 -9.441 0.224 1.00 0.00 O ATOM 296 CB LYS A 22 -1.011 -10.239 2.714 1.00 0.00 C ATOM 297 CG LYS A 22 -2.388 -9.964 2.137 1.00 0.00 C ATOM 298 CD LYS A 22 -3.395 -11.044 2.505 1.00 0.00 C ATOM 299 CE LYS A 22 -3.887 -10.947 3.950 1.00 0.00 C ATOM 300 NZ LYS A 22 -2.826 -11.244 4.951 1.00 0.00 N1+ ATOM 0 H LYS A 22 -1.161 -8.002 3.768 1.00 0.00 H new ATOM 0 HA LYS A 22 0.992 -9.470 2.748 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -0.634 -11.174 2.300 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -1.100 -10.380 3.791 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -2.745 -8.999 2.498 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -2.317 -9.891 1.052 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -4.250 -10.978 1.832 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -2.941 -12.023 2.348 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -4.276 -9.944 4.128 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -4.716 -11.640 4.092 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -3.251 -11.703 5.782 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -2.118 -11.879 4.529 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -2.366 -10.358 5.243 1.00 0.00 H new ATOM 314 N HIS A 23 -0.756 -7.875 0.481 1.00 0.00 N ATOM 315 CA HIS A 23 -0.790 -7.585 -0.944 1.00 0.00 C ATOM 316 C HIS A 23 0.530 -6.982 -1.393 1.00 0.00 C ATOM 317 O HIS A 23 1.279 -7.619 -2.124 1.00 0.00 O ATOM 318 CB HIS A 23 -1.944 -6.652 -1.316 1.00 0.00 C ATOM 319 CG HIS A 23 -2.148 -6.542 -2.803 1.00 0.00 C ATOM 320 ND1 HIS A 23 -2.895 -7.446 -3.528 1.00 0.00 N ATOM 321 CD2 HIS A 23 -1.697 -5.631 -3.698 1.00 0.00 C ATOM 322 CE1 HIS A 23 -2.892 -7.097 -4.801 1.00 0.00 C ATOM 323 NE2 HIS A 23 -2.173 -6.000 -4.931 1.00 0.00 N ATOM 0 H HIS A 23 -1.378 -7.306 1.055 1.00 0.00 H new ATOM 0 HA HIS A 23 -0.952 -8.531 -1.461 1.00 0.00 H new ATOM 0 HB2 HIS A 23 -2.862 -7.015 -0.854 1.00 0.00 H new ATOM 0 HB3 HIS A 23 -1.751 -5.661 -0.906 1.00 0.00 H new ATOM 0 HD2 HIS A 23 -1.078 -4.773 -3.481 1.00 0.00 H new ATOM 0 HE1 HIS A 23 -3.394 -7.622 -5.601 1.00 0.00 H new ATOM 0 HE2 HIS A 23 -1.999 -5.506 -5.806 1.00 0.00 H new ATOM 332 N CYS A 24 0.848 -5.788 -0.909 1.00 0.00 N ATOM 333 CA CYS A 24 2.080 -5.116 -1.321 1.00 0.00 C ATOM 334 C CYS A 24 3.272 -6.035 -1.173 1.00 0.00 C ATOM 335 O CYS A 24 4.204 -5.962 -1.945 1.00 0.00 O ATOM 336 CB CYS A 24 2.389 -3.904 -0.459 1.00 0.00 C ATOM 337 SG CYS A 24 1.864 -2.264 -1.060 1.00 0.00 S ATOM 0 H CYS A 24 0.280 -5.268 -0.240 1.00 0.00 H new ATOM 0 HA CYS A 24 1.917 -4.821 -2.358 1.00 0.00 H new ATOM 0 HB2 CYS A 24 1.930 -4.064 0.517 1.00 0.00 H new ATOM 0 HB3 CYS A 24 3.467 -3.872 -0.303 1.00 0.00 H new ATOM 342 N ARG A 25 3.239 -6.879 -0.156 1.00 0.00 N ATOM 343 CA ARG A 25 4.401 -7.655 0.228 1.00 0.00 C ATOM 344 C ARG A 25 4.516 -8.979 -0.513 1.00 0.00 C ATOM 345 O ARG A 25 5.625 -9.443 -0.776 1.00 0.00 O ATOM 346 CB ARG A 25 4.376 -7.884 1.731 1.00 0.00 C ATOM 347 CG ARG A 25 4.290 -6.591 2.508 1.00 0.00 C ATOM 348 CD ARG A 25 5.473 -5.694 2.199 1.00 0.00 C ATOM 349 NE ARG A 25 6.686 -6.127 2.888 1.00 0.00 N ATOM 350 CZ ARG A 25 7.013 -5.771 4.131 1.00 0.00 C ATOM 351 NH1 ARG A 25 6.164 -5.070 4.875 1.00 0.00 N1+ ATOM 352 NH2 ARG A 25 8.177 -6.148 4.640 1.00 0.00 N ATOM 0 H ARG A 25 2.414 -7.043 0.421 1.00 0.00 H new ATOM 0 HA ARG A 25 5.283 -7.079 -0.053 1.00 0.00 H new ATOM 0 HB2 ARG A 25 3.525 -8.515 1.986 1.00 0.00 H new ATOM 0 HB3 ARG A 25 5.274 -8.425 2.029 1.00 0.00 H new ATOM 0 HG2 ARG A 25 3.363 -6.074 2.261 1.00 0.00 H new ATOM 0 HG3 ARG A 25 4.260 -6.805 3.576 1.00 0.00 H new ATOM 0 HD2 ARG A 25 5.651 -5.687 1.124 1.00 0.00 H new ATOM 0 HD3 ARG A 25 5.237 -4.670 2.490 1.00 0.00 H new ATOM 0 HE ARG A 25 7.325 -6.742 2.385 1.00 0.00 H new ATOM 0 HH11 ARG A 25 5.256 -4.801 4.496 1.00 0.00 H new ATOM 0 HH12 ARG A 25 6.420 -4.801 5.825 1.00 0.00 H new ATOM 0 HH21 ARG A 25 8.820 -6.709 4.081 1.00 0.00 H new ATOM 0 HH22 ARG A 25 8.430 -5.877 5.590 1.00 0.00 H new ATOM 366 N ASN A 26 3.396 -9.591 -0.860 1.00 0.00 N ATOM 367 CA ASN A 26 3.460 -10.917 -1.480 1.00 0.00 C ATOM 368 C ASN A 26 3.688 -10.820 -2.978 1.00 0.00 C ATOM 369 O ASN A 26 4.584 -11.461 -3.522 1.00 0.00 O ATOM 370 CB ASN A 26 2.203 -11.740 -1.192 1.00 0.00 C ATOM 371 CG ASN A 26 2.303 -12.515 0.106 1.00 0.00 C ATOM 372 OD1 ASN A 26 2.787 -13.645 0.134 1.00 0.00 O ATOM 373 ND2 ASN A 26 1.833 -11.919 1.183 1.00 0.00 N ATOM 0 H ASN A 26 2.458 -9.212 -0.732 1.00 0.00 H new ATOM 0 HA ASN A 26 4.312 -11.430 -1.033 1.00 0.00 H new ATOM 0 HB2 ASN A 26 1.340 -11.076 -1.150 1.00 0.00 H new ATOM 0 HB3 ASN A 26 2.031 -12.435 -2.014 1.00 0.00 H new ATOM 0 HD21 ASN A 26 1.863 -12.396 2.084 1.00 0.00 H new ATOM 0 HD22 ASN A 26 1.440 -10.980 1.116 1.00 0.00 H new ATOM 380 N ASN A 27 2.886 -10.011 -3.638 1.00 0.00 N ATOM 381 CA ASN A 27 2.940 -9.911 -5.091 1.00 0.00 C ATOM 382 C ASN A 27 3.968 -8.883 -5.560 1.00 0.00 C ATOM 383 O ASN A 27 4.664 -9.114 -6.551 1.00 0.00 O ATOM 384 CB ASN A 27 1.554 -9.598 -5.661 1.00 0.00 C ATOM 385 CG ASN A 27 0.802 -8.619 -4.798 1.00 0.00 C ATOM 386 OD1 ASN A 27 0.871 -7.407 -4.997 1.00 0.00 O ATOM 387 ND2 ASN A 27 0.083 -9.147 -3.818 1.00 0.00 N ATOM 0 H ASN A 27 2.188 -9.412 -3.197 1.00 0.00 H new ATOM 0 HA ASN A 27 3.263 -10.880 -5.472 1.00 0.00 H new ATOM 0 HB2 ASN A 27 1.658 -9.191 -6.667 1.00 0.00 H new ATOM 0 HB3 ASN A 27 0.980 -10.521 -5.749 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -0.444 -8.541 -3.189 1.00 0.00 H new ATOM 0 HD22 ASN A 27 0.057 -10.159 -3.693 1.00 0.00 H new ATOM 394 N GLU A 28 4.080 -7.756 -4.862 1.00 0.00 N ATOM 395 CA GLU A 28 5.008 -6.717 -5.296 1.00 0.00 C ATOM 396 C GLU A 28 6.232 -6.630 -4.377 1.00 0.00 C ATOM 397 O GLU A 28 7.287 -6.139 -4.780 1.00 0.00 O ATOM 398 CB GLU A 28 4.288 -5.368 -5.348 1.00 0.00 C ATOM 399 CG GLU A 28 4.920 -4.381 -6.310 1.00 0.00 C ATOM 400 CD GLU A 28 4.951 -4.905 -7.726 1.00 0.00 C ATOM 401 OE1 GLU A 28 3.915 -4.822 -8.418 1.00 0.00 O ATOM 402 OE2 GLU A 28 6.009 -5.404 -8.158 1.00 0.00 O1- ATOM 0 H GLU A 28 3.554 -7.542 -4.015 1.00 0.00 H new ATOM 0 HA GLU A 28 5.364 -6.978 -6.293 1.00 0.00 H new ATOM 0 HB2 GLU A 28 3.250 -5.530 -5.637 1.00 0.00 H new ATOM 0 HB3 GLU A 28 4.277 -4.933 -4.349 1.00 0.00 H new ATOM 0 HG2 GLU A 28 4.364 -3.444 -6.283 1.00 0.00 H new ATOM 0 HG3 GLU A 28 5.936 -4.159 -5.984 1.00 0.00 H new ATOM 409 N HIS A 29 6.077 -7.124 -3.152 1.00 0.00 N ATOM 410 CA HIS A 29 7.143 -7.155 -2.157 1.00 0.00 C ATOM 411 C HIS A 29 7.665 -5.744 -1.874 1.00 0.00 C ATOM 412 O HIS A 29 8.858 -5.470 -2.018 1.00 0.00 O ATOM 413 CB HIS A 29 8.291 -8.070 -2.598 1.00 0.00 C ATOM 414 CG HIS A 29 9.156 -8.526 -1.460 1.00 0.00 C ATOM 415 ND1 HIS A 29 9.990 -7.685 -0.758 1.00 0.00 N ATOM 416 CD2 HIS A 29 9.295 -9.745 -0.890 1.00 0.00 C ATOM 417 CE1 HIS A 29 10.601 -8.364 0.191 1.00 0.00 C ATOM 418 NE2 HIS A 29 10.200 -9.620 0.134 1.00 0.00 N ATOM 0 H HIS A 29 5.197 -7.518 -2.819 1.00 0.00 H new ATOM 0 HA HIS A 29 6.722 -7.561 -1.237 1.00 0.00 H new ATOM 0 HB2 HIS A 29 7.877 -8.943 -3.103 1.00 0.00 H new ATOM 0 HB3 HIS A 29 8.908 -7.543 -3.326 1.00 0.00 H new ATOM 0 HD1 HIS A 29 10.115 -6.690 -0.944 1.00 0.00 H new ATOM 0 HD2 HIS A 29 8.787 -10.651 -1.187 1.00 0.00 H new ATOM 0 HE1 HIS A 29 11.311 -7.960 0.897 1.00 0.00 H new ATOM 427 N LEU A 30 6.772 -4.842 -1.477 1.00 0.00 N ATOM 428 CA LEU A 30 7.186 -3.486 -1.138 1.00 0.00 C ATOM 429 C LEU A 30 7.711 -3.429 0.291 1.00 0.00 C ATOM 430 O LEU A 30 7.904 -4.465 0.919 1.00 0.00 O ATOM 431 CB LEU A 30 6.062 -2.467 -1.328 1.00 0.00 C ATOM 432 CG LEU A 30 5.381 -2.467 -2.701 1.00 0.00 C ATOM 433 CD1 LEU A 30 4.614 -1.172 -2.912 1.00 0.00 C ATOM 434 CD2 LEU A 30 6.392 -2.666 -3.816 1.00 0.00 C ATOM 0 H LEU A 30 5.772 -5.022 -1.383 1.00 0.00 H new ATOM 0 HA LEU A 30 7.986 -3.217 -1.828 1.00 0.00 H new ATOM 0 HB2 LEU A 30 5.302 -2.648 -0.568 1.00 0.00 H new ATOM 0 HB3 LEU A 30 6.466 -1.471 -1.145 1.00 0.00 H new ATOM 0 HG LEU A 30 4.680 -3.301 -2.727 1.00 0.00 H new ATOM 0 HD11 LEU A 30 4.136 -1.188 -3.892 1.00 0.00 H new ATOM 0 HD12 LEU A 30 3.853 -1.070 -2.139 1.00 0.00 H new ATOM 0 HD13 LEU A 30 5.302 -0.328 -2.857 1.00 0.00 H new ATOM 0 HD21 LEU A 30 5.879 -2.661 -4.778 1.00 0.00 H new ATOM 0 HD22 LEU A 30 7.124 -1.859 -3.792 1.00 0.00 H new ATOM 0 HD23 LEU A 30 6.900 -3.621 -3.680 1.00 0.00 H new ATOM 446 N LEU A 31 7.953 -2.236 0.807 1.00 0.00 N ATOM 447 CA LEU A 31 8.663 -2.114 2.079 1.00 0.00 C ATOM 448 C LEU A 31 7.741 -2.095 3.294 1.00 0.00 C ATOM 449 O LEU A 31 7.961 -2.845 4.241 1.00 0.00 O ATOM 450 CB LEU A 31 9.550 -0.886 2.053 1.00 0.00 C ATOM 451 CG LEU A 31 10.341 -0.741 0.763 1.00 0.00 C ATOM 452 CD1 LEU A 31 11.342 0.386 0.876 1.00 0.00 C ATOM 453 CD2 LEU A 31 11.037 -2.043 0.403 1.00 0.00 C ATOM 0 H LEU A 31 7.677 -1.352 0.379 1.00 0.00 H new ATOM 0 HA LEU A 31 9.274 -3.010 2.189 1.00 0.00 H new ATOM 0 HB2 LEU A 31 8.933 0.002 2.194 1.00 0.00 H new ATOM 0 HB3 LEU A 31 10.243 -0.930 2.893 1.00 0.00 H new ATOM 0 HG LEU A 31 9.641 -0.500 -0.037 1.00 0.00 H new ATOM 0 HD11 LEU A 31 11.898 0.474 -0.057 1.00 0.00 H new ATOM 0 HD12 LEU A 31 10.817 1.320 1.075 1.00 0.00 H new ATOM 0 HD13 LEU A 31 12.034 0.178 1.692 1.00 0.00 H new ATOM 0 HD21 LEU A 31 11.596 -1.913 -0.524 1.00 0.00 H new ATOM 0 HD22 LEU A 31 11.722 -2.323 1.203 1.00 0.00 H new ATOM 0 HD23 LEU A 31 10.293 -2.829 0.271 1.00 0.00 H new ATOM 465 N SER A 32 6.719 -1.242 3.292 1.00 0.00 N ATOM 466 CA SER A 32 5.764 -1.255 4.416 1.00 0.00 C ATOM 467 C SER A 32 4.570 -2.114 4.051 1.00 0.00 C ATOM 468 O SER A 32 3.890 -2.685 4.903 1.00 0.00 O ATOM 469 CB SER A 32 5.275 0.152 4.761 1.00 0.00 C ATOM 470 OG SER A 32 4.824 0.229 6.102 1.00 0.00 O ATOM 0 H SER A 32 6.528 -0.557 2.561 1.00 0.00 H new ATOM 0 HA SER A 32 6.279 -1.661 5.287 1.00 0.00 H new ATOM 0 HB2 SER A 32 6.082 0.868 4.606 1.00 0.00 H new ATOM 0 HB3 SER A 32 4.466 0.433 4.087 1.00 0.00 H new ATOM 0 HG SER A 32 4.519 1.141 6.293 1.00 0.00 H new ATOM 476 N GLY A 33 4.360 -2.211 2.758 1.00 0.00 N ATOM 477 CA GLY A 33 3.360 -3.076 2.198 1.00 0.00 C ATOM 478 C GLY A 33 1.939 -2.831 2.644 1.00 0.00 C ATOM 479 O GLY A 33 1.120 -3.710 2.506 1.00 0.00 O ATOM 0 H GLY A 33 4.887 -1.684 2.062 1.00 0.00 H new ATOM 0 HA2 GLY A 33 3.398 -2.986 1.112 1.00 0.00 H new ATOM 0 HA3 GLY A 33 3.623 -4.105 2.442 1.00 0.00 H new ATOM 483 N ARG A 34 1.616 -1.659 3.144 1.00 0.00 N ATOM 484 CA ARG A 34 0.247 -1.390 3.544 1.00 0.00 C ATOM 485 C ARG A 34 -0.617 -0.962 2.320 1.00 0.00 C ATOM 486 O ARG A 34 -0.881 0.212 2.130 1.00 0.00 O ATOM 487 CB ARG A 34 0.311 -0.313 4.627 1.00 0.00 C ATOM 488 CG ARG A 34 0.076 -0.779 6.051 1.00 0.00 C ATOM 489 CD ARG A 34 0.359 0.349 7.042 1.00 0.00 C ATOM 490 NE ARG A 34 0.100 -0.054 8.420 1.00 0.00 N ATOM 491 CZ ARG A 34 0.479 0.645 9.491 1.00 0.00 C ATOM 492 NH1 ARG A 34 1.191 1.758 9.352 1.00 0.00 N1+ ATOM 493 NH2 ARG A 34 0.166 0.215 10.706 1.00 0.00 N ATOM 0 H ARG A 34 2.268 -0.887 3.283 1.00 0.00 H new ATOM 0 HA ARG A 34 -0.237 -2.282 3.941 1.00 0.00 H new ATOM 0 HB2 ARG A 34 1.291 0.162 4.580 1.00 0.00 H new ATOM 0 HB3 ARG A 34 -0.427 0.454 4.391 1.00 0.00 H new ATOM 0 HG2 ARG A 34 -0.954 -1.118 6.163 1.00 0.00 H new ATOM 0 HG3 ARG A 34 0.718 -1.632 6.270 1.00 0.00 H new ATOM 0 HD2 ARG A 34 1.398 0.663 6.946 1.00 0.00 H new ATOM 0 HD3 ARG A 34 -0.259 1.212 6.795 1.00 0.00 H new ATOM 0 HE ARG A 34 -0.404 -0.927 8.575 1.00 0.00 H new ATOM 0 HH11 ARG A 34 1.452 2.084 8.421 1.00 0.00 H new ATOM 0 HH12 ARG A 34 1.477 2.287 10.176 1.00 0.00 H new ATOM 0 HH21 ARG A 34 -0.364 -0.649 10.820 1.00 0.00 H new ATOM 0 HH22 ARG A 34 0.455 0.748 11.526 1.00 0.00 H new ATOM 507 N CYS A 35 -1.001 -1.920 1.458 1.00 0.00 N ATOM 508 CA CYS A 35 -1.828 -1.628 0.255 1.00 0.00 C ATOM 509 C CYS A 35 -3.346 -1.889 0.378 1.00 0.00 C ATOM 510 O CYS A 35 -3.775 -3.036 0.465 1.00 0.00 O ATOM 511 CB CYS A 35 -1.287 -2.401 -0.949 1.00 0.00 C ATOM 512 SG CYS A 35 -2.510 -2.705 -2.270 1.00 0.00 S ATOM 0 H CYS A 35 -0.756 -2.904 1.565 1.00 0.00 H new ATOM 0 HA CYS A 35 -1.737 -0.549 0.130 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -0.446 -1.849 -1.370 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -0.899 -3.359 -0.604 1.00 0.00 H new ATOM 517 N ARG A 36 -4.165 -0.833 0.312 1.00 0.00 N ATOM 518 CA ARG A 36 -5.613 -0.999 0.099 1.00 0.00 C ATOM 519 C ARG A 36 -6.269 0.298 -0.388 1.00 0.00 C ATOM 520 O ARG A 36 -5.603 1.308 -0.557 1.00 0.00 O ATOM 521 CB ARG A 36 -6.332 -1.575 1.330 1.00 0.00 C ATOM 522 CG ARG A 36 -5.910 -0.981 2.651 1.00 0.00 C ATOM 523 CD ARG A 36 -6.333 -1.874 3.812 1.00 0.00 C ATOM 524 NE ARG A 36 -6.132 -1.218 5.103 1.00 0.00 N ATOM 525 CZ ARG A 36 -6.474 -1.738 6.286 1.00 0.00 C ATOM 526 NH1 ARG A 36 -6.925 -2.980 6.380 1.00 0.00 N1+ ATOM 527 NH2 ARG A 36 -6.336 -1.015 7.387 1.00 0.00 N ATOM 0 H ARG A 36 -3.858 0.136 0.401 1.00 0.00 H new ATOM 0 HA ARG A 36 -5.724 -1.738 -0.695 1.00 0.00 H new ATOM 0 HB2 ARG A 36 -7.405 -1.426 1.208 1.00 0.00 H new ATOM 0 HB3 ARG A 36 -6.161 -2.651 1.361 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -4.828 -0.848 2.665 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -6.354 0.008 2.768 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -7.384 -2.142 3.700 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -5.762 -2.802 3.783 1.00 0.00 H new ATOM 0 HE ARG A 36 -5.698 -0.295 5.101 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -7.016 -3.554 5.542 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -7.182 -3.362 7.290 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -5.970 -0.065 7.331 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -6.596 -1.408 8.291 1.00 0.00 H new ATOM 541 N ASP A 37 -7.567 0.235 -0.669 1.00 0.00 N ATOM 542 CA ASP A 37 -8.287 1.342 -1.309 1.00 0.00 C ATOM 543 C ASP A 37 -9.456 1.819 -0.449 1.00 0.00 C ATOM 544 O ASP A 37 -9.392 2.883 0.169 1.00 0.00 O ATOM 545 CB ASP A 37 -8.802 0.888 -2.682 1.00 0.00 C ATOM 546 CG ASP A 37 -9.470 1.990 -3.483 1.00 0.00 C ATOM 547 OD1 ASP A 37 -10.605 2.384 -3.143 1.00 0.00 O ATOM 548 OD2 ASP A 37 -8.874 2.435 -4.482 1.00 0.00 O1- ATOM 0 H ASP A 37 -8.150 -0.576 -0.463 1.00 0.00 H new ATOM 0 HA ASP A 37 -7.597 2.177 -1.427 1.00 0.00 H new ATOM 0 HB2 ASP A 37 -7.968 0.488 -3.258 1.00 0.00 H new ATOM 0 HB3 ASP A 37 -9.512 0.073 -2.542 1.00 0.00 H new ATOM 553 N ASP A 38 -10.526 1.021 -0.414 1.00 0.00 N ATOM 554 CA ASP A 38 -11.709 1.344 0.391 1.00 0.00 C ATOM 555 C ASP A 38 -11.338 1.388 1.866 1.00 0.00 C ATOM 556 O ASP A 38 -11.988 2.050 2.679 1.00 0.00 O ATOM 557 CB ASP A 38 -12.817 0.315 0.151 1.00 0.00 C ATOM 558 CG ASP A 38 -14.113 0.680 0.852 1.00 0.00 C ATOM 559 OD1 ASP A 38 -14.793 1.627 0.399 1.00 0.00 O ATOM 560 OD2 ASP A 38 -14.468 0.014 1.844 1.00 0.00 O1- ATOM 0 H ASP A 38 -10.599 0.146 -0.933 1.00 0.00 H new ATOM 0 HA ASP A 38 -12.080 2.324 0.091 1.00 0.00 H new ATOM 0 HB2 ASP A 38 -13.000 0.226 -0.920 1.00 0.00 H new ATOM 0 HB3 ASP A 38 -12.482 -0.662 0.499 1.00 0.00 H new ATOM 565 N PHE A 39 -10.284 0.664 2.199 1.00 0.00 N ATOM 566 CA PHE A 39 -9.666 0.751 3.503 1.00 0.00 C ATOM 567 C PHE A 39 -8.292 1.370 3.293 1.00 0.00 C ATOM 568 O PHE A 39 -7.794 1.355 2.171 1.00 0.00 O ATOM 569 CB PHE A 39 -9.552 -0.636 4.118 1.00 0.00 C ATOM 570 CG PHE A 39 -10.785 -1.482 3.942 1.00 0.00 C ATOM 571 CD1 PHE A 39 -10.820 -2.502 2.996 1.00 0.00 C ATOM 572 CD2 PHE A 39 -11.911 -1.249 4.712 1.00 0.00 C ATOM 573 CE1 PHE A 39 -11.958 -3.269 2.833 1.00 0.00 C ATOM 574 CE2 PHE A 39 -13.048 -2.014 4.551 1.00 0.00 C ATOM 575 CZ PHE A 39 -13.071 -3.025 3.611 1.00 0.00 C ATOM 0 H PHE A 39 -9.835 -0.001 1.569 1.00 0.00 H new ATOM 0 HA PHE A 39 -10.258 1.359 4.187 1.00 0.00 H new ATOM 0 HB2 PHE A 39 -8.702 -1.152 3.672 1.00 0.00 H new ATOM 0 HB3 PHE A 39 -9.341 -0.535 5.183 1.00 0.00 H new ATOM 0 HD1 PHE A 39 -9.951 -2.696 2.384 1.00 0.00 H new ATOM 0 HD2 PHE A 39 -11.900 -0.459 5.448 1.00 0.00 H new ATOM 0 HE1 PHE A 39 -11.976 -4.059 2.097 1.00 0.00 H new ATOM 0 HE2 PHE A 39 -13.919 -1.822 5.160 1.00 0.00 H new ATOM 0 HZ PHE A 39 -13.960 -3.625 3.485 1.00 0.00 H new ATOM 585 N ARG A 40 -7.661 1.900 4.325 1.00 0.00 N ATOM 586 CA ARG A 40 -6.462 2.699 4.095 1.00 0.00 C ATOM 587 C ARG A 40 -5.248 2.170 4.860 1.00 0.00 C ATOM 588 O ARG A 40 -5.285 1.998 6.080 1.00 0.00 O ATOM 589 CB ARG A 40 -6.735 4.169 4.451 1.00 0.00 C ATOM 590 CG ARG A 40 -7.664 4.871 3.467 1.00 0.00 C ATOM 591 CD ARG A 40 -9.130 4.553 3.730 1.00 0.00 C ATOM 592 NE ARG A 40 -9.945 4.663 2.517 1.00 0.00 N ATOM 593 CZ ARG A 40 -11.191 5.145 2.490 1.00 0.00 C ATOM 594 NH1 ARG A 40 -11.752 5.614 3.600 1.00 0.00 N1+ ATOM 595 NH2 ARG A 40 -11.875 5.152 1.350 1.00 0.00 N ATOM 0 H ARG A 40 -7.942 1.800 5.300 1.00 0.00 H new ATOM 0 HA ARG A 40 -6.217 2.624 3.036 1.00 0.00 H new ATOM 0 HB2 ARG A 40 -7.172 4.218 5.449 1.00 0.00 H new ATOM 0 HB3 ARG A 40 -5.788 4.707 4.491 1.00 0.00 H new ATOM 0 HG2 ARG A 40 -7.511 5.948 3.531 1.00 0.00 H new ATOM 0 HG3 ARG A 40 -7.406 4.572 2.451 1.00 0.00 H new ATOM 0 HD2 ARG A 40 -9.215 3.544 4.133 1.00 0.00 H new ATOM 0 HD3 ARG A 40 -9.517 5.233 4.489 1.00 0.00 H new ATOM 0 HE ARG A 40 -9.535 4.352 1.637 1.00 0.00 H new ATOM 0 HH11 ARG A 40 -11.231 5.607 4.477 1.00 0.00 H new ATOM 0 HH12 ARG A 40 -12.703 5.981 3.575 1.00 0.00 H new ATOM 0 HH21 ARG A 40 -11.449 4.790 0.497 1.00 0.00 H new ATOM 0 HH22 ARG A 40 -12.826 5.520 1.328 1.00 0.00 H new ATOM 609 N CYS A 41 -4.190 1.873 4.104 1.00 0.00 N ATOM 610 CA CYS A 41 -2.905 1.432 4.654 1.00 0.00 C ATOM 611 C CYS A 41 -1.704 2.200 4.010 1.00 0.00 C ATOM 612 O CYS A 41 -1.765 2.554 2.836 1.00 0.00 O ATOM 613 CB CYS A 41 -2.810 -0.080 4.459 1.00 0.00 C ATOM 614 SG CYS A 41 -3.246 -1.082 5.923 1.00 0.00 S ATOM 0 H CYS A 41 -4.200 1.932 3.086 1.00 0.00 H new ATOM 0 HA CYS A 41 -2.851 1.662 5.718 1.00 0.00 H new ATOM 0 HB2 CYS A 41 -3.464 -0.366 3.635 1.00 0.00 H new ATOM 0 HB3 CYS A 41 -1.792 -0.328 4.159 1.00 0.00 H new ATOM 619 N TRP A 42 -0.629 2.466 4.778 1.00 0.00 N ATOM 620 CA TRP A 42 0.612 3.122 4.257 1.00 0.00 C ATOM 621 C TRP A 42 1.616 2.129 3.602 1.00 0.00 C ATOM 622 O TRP A 42 2.359 1.431 4.303 1.00 0.00 O ATOM 623 CB TRP A 42 1.363 3.813 5.409 1.00 0.00 C ATOM 624 CG TRP A 42 0.661 4.979 6.034 1.00 0.00 C ATOM 625 CD1 TRP A 42 -0.188 4.952 7.101 1.00 0.00 C ATOM 626 CD2 TRP A 42 0.778 6.350 5.647 1.00 0.00 C ATOM 627 NE1 TRP A 42 -0.623 6.223 7.389 1.00 0.00 N ATOM 628 CE2 TRP A 42 -0.045 7.101 6.507 1.00 0.00 C ATOM 629 CE3 TRP A 42 1.491 7.016 4.651 1.00 0.00 C ATOM 630 CZ2 TRP A 42 -0.173 8.484 6.393 1.00 0.00 C ATOM 631 CZ3 TRP A 42 1.365 8.383 4.538 1.00 0.00 C ATOM 632 CH2 TRP A 42 0.537 9.106 5.403 1.00 0.00 C ATOM 0 H TRP A 42 -0.585 2.239 5.771 1.00 0.00 H new ATOM 0 HA TRP A 42 0.271 3.826 3.498 1.00 0.00 H new ATOM 0 HB2 TRP A 42 1.561 3.073 6.185 1.00 0.00 H new ATOM 0 HB3 TRP A 42 2.330 4.151 5.037 1.00 0.00 H new ATOM 0 HD1 TRP A 42 -0.476 4.062 7.641 1.00 0.00 H new ATOM 0 HE1 TRP A 42 -1.270 6.473 8.137 1.00 0.00 H new ATOM 0 HE3 TRP A 42 2.133 6.468 3.978 1.00 0.00 H new ATOM 0 HZ2 TRP A 42 -0.810 9.044 7.062 1.00 0.00 H new ATOM 0 HZ3 TRP A 42 1.915 8.905 3.769 1.00 0.00 H new ATOM 0 HH2 TRP A 42 0.457 10.177 5.287 1.00 0.00 H new ATOM 643 N CYS A 43 1.686 2.052 2.278 1.00 0.00 N ATOM 644 CA CYS A 43 2.686 1.173 1.662 1.00 0.00 C ATOM 645 C CYS A 43 3.915 1.985 1.256 1.00 0.00 C ATOM 646 O CYS A 43 3.813 2.982 0.539 1.00 0.00 O ATOM 647 CB CYS A 43 2.114 0.378 0.471 1.00 0.00 C ATOM 648 SG CYS A 43 3.161 -0.986 -0.124 1.00 0.00 S ATOM 0 H CYS A 43 1.090 2.564 1.627 1.00 0.00 H new ATOM 0 HA CYS A 43 2.984 0.434 2.405 1.00 0.00 H new ATOM 0 HB2 CYS A 43 1.144 -0.028 0.758 1.00 0.00 H new ATOM 0 HB3 CYS A 43 1.939 1.067 -0.355 1.00 0.00 H new ATOM 653 N THR A 44 5.064 1.572 1.776 1.00 0.00 N ATOM 654 CA THR A 44 6.334 2.240 1.510 1.00 0.00 C ATOM 655 C THR A 44 7.079 1.553 0.373 1.00 0.00 C ATOM 656 O THR A 44 7.140 0.318 0.333 1.00 0.00 O ATOM 657 CB THR A 44 7.245 2.214 2.756 1.00 0.00 C ATOM 658 OG1 THR A 44 6.523 2.608 3.919 1.00 0.00 O ATOM 659 CG2 THR A 44 8.438 3.130 2.581 1.00 0.00 C ATOM 0 H THR A 44 5.143 0.765 2.394 1.00 0.00 H new ATOM 0 HA THR A 44 6.101 3.270 1.240 1.00 0.00 H new ATOM 0 HB THR A 44 7.597 1.190 2.877 1.00 0.00 H new ATOM 0 HG1 THR A 44 7.147 2.738 4.663 1.00 0.00 H new ATOM 0 HG21 THR A 44 9.061 3.091 3.474 1.00 0.00 H new ATOM 0 HG22 THR A 44 9.020 2.808 1.718 1.00 0.00 H new ATOM 0 HG23 THR A 44 8.092 4.152 2.425 1.00 0.00 H new ATOM 667 N ASN A 45 7.640 2.358 -0.529 1.00 0.00 N ATOM 668 CA ASN A 45 8.459 1.869 -1.633 1.00 0.00 C ATOM 669 C ASN A 45 9.453 2.961 -2.052 1.00 0.00 C ATOM 670 O ASN A 45 9.461 4.051 -1.478 1.00 0.00 O ATOM 671 CB ASN A 45 7.558 1.455 -2.805 1.00 0.00 C ATOM 672 CG ASN A 45 8.318 0.791 -3.938 1.00 0.00 C ATOM 673 OD1 ASN A 45 8.676 1.433 -4.922 1.00 0.00 O ATOM 674 ND2 ASN A 45 8.599 -0.490 -3.787 1.00 0.00 N ATOM 0 H ASN A 45 7.537 3.373 -0.512 1.00 0.00 H new ATOM 0 HA ASN A 45 9.024 0.992 -1.317 1.00 0.00 H new ATOM 0 HB2 ASN A 45 6.791 0.771 -2.441 1.00 0.00 H new ATOM 0 HB3 ASN A 45 7.044 2.336 -3.188 1.00 0.00 H new ATOM 0 HD21 ASN A 45 9.132 -0.983 -4.503 1.00 0.00 H new ATOM 0 HD22 ASN A 45 8.283 -0.987 -2.954 1.00 0.00 H new ATOM 681 N ARG A 46 10.314 2.672 -3.013 1.00 0.00 N ATOM 682 CA ARG A 46 11.301 3.648 -3.448 1.00 0.00 C ATOM 683 C ARG A 46 10.794 4.371 -4.685 1.00 0.00 C ATOM 684 O ARG A 46 10.521 3.741 -5.707 1.00 0.00 O ATOM 685 CB ARG A 46 12.650 2.992 -3.768 1.00 0.00 C ATOM 686 CG ARG A 46 13.112 1.946 -2.769 1.00 0.00 C ATOM 687 CD ARG A 46 12.645 0.561 -3.176 1.00 0.00 C ATOM 688 NE ARG A 46 13.143 -0.477 -2.278 1.00 0.00 N ATOM 689 CZ ARG A 46 13.121 -1.780 -2.559 1.00 0.00 C ATOM 690 NH1 ARG A 46 12.604 -2.213 -3.705 1.00 0.00 N1+ ATOM 691 NH2 ARG A 46 13.618 -2.650 -1.691 1.00 0.00 N ATOM 0 H ARG A 46 10.351 1.778 -3.504 1.00 0.00 H new ATOM 0 HA ARG A 46 11.451 4.352 -2.630 1.00 0.00 H new ATOM 0 HB2 ARG A 46 12.586 2.528 -4.752 1.00 0.00 H new ATOM 0 HB3 ARG A 46 13.409 3.771 -3.831 1.00 0.00 H new ATOM 0 HG2 ARG A 46 14.200 1.961 -2.699 1.00 0.00 H new ATOM 0 HG3 ARG A 46 12.725 2.188 -1.779 1.00 0.00 H new ATOM 0 HD2 ARG A 46 11.555 0.536 -3.188 1.00 0.00 H new ATOM 0 HD3 ARG A 46 12.980 0.351 -4.192 1.00 0.00 H new ATOM 0 HE ARG A 46 13.532 -0.187 -1.381 1.00 0.00 H new ATOM 0 HH11 ARG A 46 12.221 -1.547 -4.376 1.00 0.00 H new ATOM 0 HH12 ARG A 46 12.591 -3.211 -3.913 1.00 0.00 H new ATOM 0 HH21 ARG A 46 14.016 -2.322 -0.811 1.00 0.00 H new ATOM 0 HH22 ARG A 46 13.603 -3.648 -1.903 1.00 0.00 H new ATOM 705 N CYS A 47 10.656 5.680 -4.596 1.00 0.00 N ATOM 706 CA CYS A 47 10.216 6.463 -5.734 1.00 0.00 C ATOM 707 C CYS A 47 11.426 7.025 -6.473 1.00 0.00 C ATOM 708 O CYS A 47 12.140 7.879 -5.906 1.00 0.00 O ATOM 709 CB CYS A 47 9.241 7.575 -5.308 1.00 0.00 C ATOM 710 SG CYS A 47 9.909 8.819 -4.148 1.00 0.00 S ATOM 711 OXT CYS A 47 11.688 6.571 -7.606 1.00 0.00 O ATOM 0 H CYS A 47 10.841 6.221 -3.752 1.00 0.00 H new ATOM 0 HA CYS A 47 9.669 5.812 -6.416 1.00 0.00 H new ATOM 0 HB2 CYS A 47 8.894 8.091 -6.204 1.00 0.00 H new ATOM 0 HB3 CYS A 47 8.368 7.110 -4.849 1.00 0.00 H new