USER MOD reduce.3.24.130724 H: found=0, std=0, add=343, rem=0, adj=13 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 32 SER OG : rot -160:sc= 0.948 USER MOD Set 1.2: A 44 THR OG1 : rot 138:sc= -0.491 USER MOD Single : A 1 LYS N :NH3+ -127:sc= 0.11 (180deg=0) USER MOD Single : A 1 LYS NZ :NH3+ 173:sc= 0 (180deg=-0.0311) USER MOD Single : A 2 THR OG1 : rot 90:sc= -5.93! USER MOD Single : A 5 ASN : amide:sc= 0.0639 X(o=0.064,f=-0.011) USER MOD Single : A 7 SER OG : rot 31:sc= -0.166 USER MOD Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 176:sc= -0.999 (180deg=-1.07) USER MOD Single : A 19 ASN :FLIP amide:sc= -9.54! C(o=-12!,f=-9.5!) USER MOD Single : A 21 ASN :FLIP amide:sc= -0.111 F(o=-2.7!,f=-0.11) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 HIS : no HD1:sc= -2.02! C(o=-2!,f=-2!) USER MOD Single : A 26 ASN :FLIP amide:sc= -0.0454 F(o=-2!,f=-0.045) USER MOD Single : A 27 ASN : amide:sc= -0.723 X(o=-0.72,f=-0.56) USER MOD Single : A 29 HIS : no HE2:sc= 0.232 K(o=0.23,f=-2.3!) USER MOD Single : A 45 ASN :FLIP amide:sc= -4.08! C(o=-5.6!,f=-4.1!) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 12.261 6.222 6.638 1.00 0.00 N ATOM 2 CA LYS A 1 11.650 5.306 5.648 1.00 0.00 C ATOM 3 C LYS A 1 12.098 5.646 4.238 1.00 0.00 C ATOM 4 O LYS A 1 12.902 6.554 4.022 1.00 0.00 O ATOM 5 CB LYS A 1 10.120 5.399 5.680 1.00 0.00 C ATOM 6 CG LYS A 1 9.461 4.806 6.907 1.00 0.00 C ATOM 7 CD LYS A 1 7.965 4.646 6.676 1.00 0.00 C ATOM 8 CE LYS A 1 7.226 4.241 7.941 1.00 0.00 C ATOM 9 NZ LYS A 1 7.132 5.358 8.916 1.00 0.00 N1+ ATOM 0 H1 LYS A 1 12.732 5.667 7.381 1.00 0.00 H new ATOM 0 H2 LYS A 1 12.960 6.829 6.164 1.00 0.00 H new ATOM 0 H3 LYS A 1 11.521 6.815 7.065 1.00 0.00 H new ATOM 0 HA LYS A 1 11.973 4.300 5.915 1.00 0.00 H new ATOM 0 HB2 LYS A 1 9.835 6.448 5.606 1.00 0.00 H new ATOM 0 HB3 LYS A 1 9.724 4.898 4.797 1.00 0.00 H new ATOM 0 HG2 LYS A 1 9.906 3.838 7.136 1.00 0.00 H new ATOM 0 HG3 LYS A 1 9.636 5.449 7.769 1.00 0.00 H new ATOM 0 HD2 LYS A 1 7.555 5.584 6.303 1.00 0.00 H new ATOM 0 HD3 LYS A 1 7.797 3.895 5.904 1.00 0.00 H new ATOM 0 HE2 LYS A 1 6.223 3.902 7.681 1.00 0.00 H new ATOM 0 HE3 LYS A 1 7.738 3.398 8.405 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 6.521 5.076 9.709 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 8.081 5.587 9.274 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 6.728 6.194 8.448 1.00 0.00 H new ATOM 25 N THR A 2 11.566 4.896 3.291 1.00 0.00 N ATOM 26 CA THR A 2 11.655 5.229 1.883 1.00 0.00 C ATOM 27 C THR A 2 10.319 5.803 1.443 1.00 0.00 C ATOM 28 O THR A 2 9.413 5.945 2.266 1.00 0.00 O ATOM 29 CB THR A 2 12.034 4.036 0.996 1.00 0.00 C ATOM 30 OG1 THR A 2 10.987 3.075 1.009 1.00 0.00 O ATOM 31 CG2 THR A 2 13.331 3.396 1.463 1.00 0.00 C ATOM 0 H THR A 2 11.057 4.033 3.479 1.00 0.00 H new ATOM 0 HA THR A 2 12.457 5.957 1.763 1.00 0.00 H new ATOM 0 HB THR A 2 12.182 4.399 -0.021 1.00 0.00 H new ATOM 0 HG1 THR A 2 10.358 3.266 0.282 1.00 0.00 H new ATOM 0 HG21 THR A 2 13.575 2.553 0.816 1.00 0.00 H new ATOM 0 HG22 THR A 2 14.135 4.131 1.420 1.00 0.00 H new ATOM 0 HG23 THR A 2 13.215 3.044 2.488 1.00 0.00 H new ATOM 39 N CYS A 3 10.212 6.168 0.183 1.00 0.00 N ATOM 40 CA CYS A 3 9.021 6.837 -0.339 1.00 0.00 C ATOM 41 C CYS A 3 7.756 6.070 0.042 1.00 0.00 C ATOM 42 O CYS A 3 7.538 4.947 -0.404 1.00 0.00 O ATOM 43 CB CYS A 3 9.124 6.934 -1.856 1.00 0.00 C ATOM 44 SG CYS A 3 10.822 7.224 -2.445 1.00 0.00 S ATOM 0 H CYS A 3 10.941 6.014 -0.513 1.00 0.00 H new ATOM 0 HA CYS A 3 8.961 7.835 0.095 1.00 0.00 H new ATOM 0 HB2 CYS A 3 8.746 6.013 -2.299 1.00 0.00 H new ATOM 0 HB3 CYS A 3 8.482 7.743 -2.206 1.00 0.00 H new ATOM 49 N GLU A 4 6.928 6.678 0.871 1.00 0.00 N ATOM 50 CA GLU A 4 5.738 6.014 1.366 1.00 0.00 C ATOM 51 C GLU A 4 4.526 6.904 1.209 1.00 0.00 C ATOM 52 O GLU A 4 4.583 8.106 1.480 1.00 0.00 O ATOM 53 CB GLU A 4 5.899 5.639 2.840 1.00 0.00 C ATOM 54 CG GLU A 4 4.639 5.047 3.460 1.00 0.00 C ATOM 55 CD GLU A 4 4.757 4.878 4.960 1.00 0.00 C ATOM 56 OE1 GLU A 4 4.555 3.747 5.454 1.00 0.00 O ATOM 57 OE2 GLU A 4 5.068 5.872 5.645 1.00 0.00 O1- ATOM 0 H GLU A 4 7.058 7.629 1.215 1.00 0.00 H new ATOM 0 HA GLU A 4 5.597 5.106 0.779 1.00 0.00 H new ATOM 0 HB2 GLU A 4 6.713 4.921 2.937 1.00 0.00 H new ATOM 0 HB3 GLU A 4 6.188 6.527 3.403 1.00 0.00 H new ATOM 0 HG2 GLU A 4 3.790 5.692 3.236 1.00 0.00 H new ATOM 0 HG3 GLU A 4 4.433 4.079 3.003 1.00 0.00 H new ATOM 64 N ASN A 5 3.432 6.311 0.776 1.00 0.00 N ATOM 65 CA ASN A 5 2.173 7.019 0.735 1.00 0.00 C ATOM 66 C ASN A 5 1.071 6.137 1.265 1.00 0.00 C ATOM 67 O ASN A 5 1.167 4.906 1.250 1.00 0.00 O ATOM 68 CB ASN A 5 1.815 7.489 -0.678 1.00 0.00 C ATOM 69 CG ASN A 5 1.431 6.359 -1.616 1.00 0.00 C ATOM 70 OD1 ASN A 5 2.275 5.805 -2.326 1.00 0.00 O ATOM 71 ND2 ASN A 5 0.151 6.010 -1.626 1.00 0.00 N ATOM 0 H ASN A 5 3.391 5.346 0.450 1.00 0.00 H new ATOM 0 HA ASN A 5 2.281 7.905 1.361 1.00 0.00 H new ATOM 0 HB2 ASN A 5 0.988 8.197 -0.618 1.00 0.00 H new ATOM 0 HB3 ASN A 5 2.665 8.027 -1.099 1.00 0.00 H new ATOM 0 HD21 ASN A 5 -0.168 5.258 -2.237 1.00 0.00 H new ATOM 0 HD22 ASN A 5 -0.514 6.494 -1.023 1.00 0.00 H new ATOM 78 N LEU A 6 0.036 6.778 1.747 1.00 0.00 N ATOM 79 CA LEU A 6 -1.147 6.082 2.182 1.00 0.00 C ATOM 80 C LEU A 6 -2.006 5.860 0.953 1.00 0.00 C ATOM 81 O LEU A 6 -2.160 6.769 0.149 1.00 0.00 O ATOM 82 CB LEU A 6 -1.880 6.899 3.249 1.00 0.00 C ATOM 83 CG LEU A 6 -2.496 6.089 4.400 1.00 0.00 C ATOM 84 CD1 LEU A 6 -3.271 7.005 5.330 1.00 0.00 C ATOM 85 CD2 LEU A 6 -3.400 5.013 3.864 1.00 0.00 C ATOM 0 H LEU A 6 -0.010 7.792 1.848 1.00 0.00 H new ATOM 0 HA LEU A 6 -0.901 5.124 2.640 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -1.182 7.622 3.671 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -2.673 7.468 2.764 1.00 0.00 H new ATOM 0 HG LEU A 6 -1.689 5.617 4.960 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -3.703 6.419 6.141 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -2.599 7.757 5.743 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -4.069 7.498 4.774 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -3.827 4.450 4.694 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -4.202 5.468 3.283 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -2.827 4.340 3.226 1.00 0.00 H new ATOM 97 N SER A 7 -2.497 4.649 0.778 1.00 0.00 N ATOM 98 CA SER A 7 -3.193 4.275 -0.435 1.00 0.00 C ATOM 99 C SER A 7 -4.708 4.361 -0.277 1.00 0.00 C ATOM 100 O SER A 7 -5.239 4.318 0.839 1.00 0.00 O ATOM 101 CB SER A 7 -2.773 2.860 -0.835 1.00 0.00 C ATOM 102 OG SER A 7 -2.761 1.991 0.290 1.00 0.00 O ATOM 0 H SER A 7 -2.425 3.902 1.468 1.00 0.00 H new ATOM 0 HA SER A 7 -2.919 4.980 -1.220 1.00 0.00 H new ATOM 0 HB2 SER A 7 -3.459 2.474 -1.589 1.00 0.00 H new ATOM 0 HB3 SER A 7 -1.782 2.886 -1.288 1.00 0.00 H new ATOM 0 HG SER A 7 -3.443 2.278 0.932 1.00 0.00 H new ATOM 108 N GLY A 8 -5.387 4.509 -1.407 1.00 0.00 N ATOM 109 CA GLY A 8 -6.829 4.489 -1.434 1.00 0.00 C ATOM 110 C GLY A 8 -7.410 5.854 -1.663 1.00 0.00 C ATOM 111 O GLY A 8 -7.119 6.499 -2.674 1.00 0.00 O ATOM 0 H GLY A 8 -4.951 4.645 -2.319 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -7.167 3.815 -2.221 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -7.203 4.090 -0.491 1.00 0.00 H new ATOM 115 N THR A 9 -8.247 6.295 -0.739 1.00 0.00 N ATOM 116 CA THR A 9 -8.745 7.657 -0.770 1.00 0.00 C ATOM 117 C THR A 9 -7.558 8.607 -0.658 1.00 0.00 C ATOM 118 O THR A 9 -7.580 9.734 -1.160 1.00 0.00 O ATOM 119 CB THR A 9 -9.759 7.922 0.369 1.00 0.00 C ATOM 120 OG1 THR A 9 -10.338 9.225 0.231 1.00 0.00 O ATOM 121 CG2 THR A 9 -9.098 7.803 1.736 1.00 0.00 C ATOM 0 H THR A 9 -8.594 5.732 0.038 1.00 0.00 H new ATOM 0 HA THR A 9 -9.273 7.821 -1.709 1.00 0.00 H new ATOM 0 HB THR A 9 -10.542 7.167 0.294 1.00 0.00 H new ATOM 0 HG1 THR A 9 -10.978 9.377 0.957 1.00 0.00 H new ATOM 0 HG21 THR A 9 -9.836 7.995 2.515 1.00 0.00 H new ATOM 0 HG22 THR A 9 -8.694 6.798 1.858 1.00 0.00 H new ATOM 0 HG23 THR A 9 -8.291 8.531 1.814 1.00 0.00 H new ATOM 129 N PHE A 10 -6.513 8.110 -0.012 1.00 0.00 N ATOM 130 CA PHE A 10 -5.265 8.824 0.118 1.00 0.00 C ATOM 131 C PHE A 10 -4.351 8.527 -1.056 1.00 0.00 C ATOM 132 O PHE A 10 -4.177 7.370 -1.428 1.00 0.00 O ATOM 133 CB PHE A 10 -4.548 8.412 1.404 1.00 0.00 C ATOM 134 CG PHE A 10 -5.174 8.930 2.658 1.00 0.00 C ATOM 135 CD1 PHE A 10 -6.149 8.207 3.316 1.00 0.00 C ATOM 136 CD2 PHE A 10 -4.773 10.141 3.180 1.00 0.00 C ATOM 137 CE1 PHE A 10 -6.719 8.687 4.479 1.00 0.00 C ATOM 138 CE2 PHE A 10 -5.336 10.632 4.341 1.00 0.00 C ATOM 139 CZ PHE A 10 -6.312 9.903 4.992 1.00 0.00 C ATOM 0 H PHE A 10 -6.514 7.194 0.437 1.00 0.00 H new ATOM 0 HA PHE A 10 -5.495 9.889 0.143 1.00 0.00 H new ATOM 0 HB2 PHE A 10 -4.514 7.324 1.453 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -3.516 8.761 1.357 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -6.469 7.256 2.917 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -4.009 10.713 2.675 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -7.481 8.113 4.986 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -5.014 11.583 4.739 1.00 0.00 H new ATOM 0 HZ PHE A 10 -6.756 10.283 5.900 1.00 0.00 H new ATOM 149 N LYS A 11 -3.819 9.585 -1.653 1.00 0.00 N ATOM 150 CA LYS A 11 -2.644 9.507 -2.523 1.00 0.00 C ATOM 151 C LYS A 11 -2.729 8.429 -3.620 1.00 0.00 C ATOM 152 O LYS A 11 -1.698 7.914 -4.057 1.00 0.00 O ATOM 153 CB LYS A 11 -1.390 9.266 -1.664 1.00 0.00 C ATOM 154 CG LYS A 11 -0.971 10.449 -0.790 1.00 0.00 C ATOM 155 CD LYS A 11 -1.852 10.633 0.438 1.00 0.00 C ATOM 156 CE LYS A 11 -1.486 11.907 1.185 1.00 0.00 C ATOM 157 NZ LYS A 11 -2.355 12.136 2.367 1.00 0.00 N1+ ATOM 0 H LYS A 11 -4.190 10.529 -1.549 1.00 0.00 H new ATOM 0 HA LYS A 11 -2.593 10.462 -3.046 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -1.568 8.403 -1.022 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -0.561 9.008 -2.322 1.00 0.00 H new ATOM 0 HG2 LYS A 11 0.061 10.308 -0.470 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -0.997 11.360 -1.387 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -2.899 10.672 0.137 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -1.743 9.774 1.101 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -0.446 11.851 1.507 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -1.565 12.758 0.508 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -2.026 12.977 2.882 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -3.336 12.284 2.054 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -2.313 11.308 2.994 1.00 0.00 H new ATOM 171 N GLY A 12 -3.931 8.103 -4.078 1.00 0.00 N ATOM 172 CA GLY A 12 -4.072 7.128 -5.151 1.00 0.00 C ATOM 173 C GLY A 12 -4.679 5.809 -4.689 1.00 0.00 C ATOM 174 O GLY A 12 -4.218 5.229 -3.706 1.00 0.00 O ATOM 0 H GLY A 12 -4.808 8.491 -3.731 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -4.696 7.552 -5.938 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -3.093 6.936 -5.589 1.00 0.00 H new ATOM 178 N PRO A 13 -5.715 5.308 -5.397 1.00 0.00 N ATOM 179 CA PRO A 13 -6.427 4.062 -5.035 1.00 0.00 C ATOM 180 C PRO A 13 -5.546 2.811 -5.066 1.00 0.00 C ATOM 181 O PRO A 13 -4.399 2.851 -5.513 1.00 0.00 O ATOM 182 CB PRO A 13 -7.510 3.938 -6.111 1.00 0.00 C ATOM 183 CG PRO A 13 -7.650 5.302 -6.688 1.00 0.00 C ATOM 184 CD PRO A 13 -6.288 5.924 -6.606 1.00 0.00 C ATOM 0 HA PRO A 13 -6.797 4.122 -4.011 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -7.224 3.215 -6.875 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -8.452 3.594 -5.683 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -7.997 5.256 -7.720 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -8.381 5.888 -6.132 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -5.691 5.706 -7.492 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -6.344 7.009 -6.518 1.00 0.00 H new ATOM 192 N CYS A 14 -6.102 1.691 -4.600 1.00 0.00 N ATOM 193 CA CYS A 14 -5.390 0.418 -4.614 1.00 0.00 C ATOM 194 C CYS A 14 -6.357 -0.778 -4.597 1.00 0.00 C ATOM 195 O CYS A 14 -6.759 -1.263 -5.651 1.00 0.00 O ATOM 196 CB CYS A 14 -4.405 0.329 -3.445 1.00 0.00 C ATOM 197 SG CYS A 14 -3.504 -1.253 -3.351 1.00 0.00 S ATOM 0 H CYS A 14 -7.043 1.643 -4.209 1.00 0.00 H new ATOM 0 HA CYS A 14 -4.827 0.374 -5.546 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -3.683 1.142 -3.529 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -4.949 0.481 -2.513 1.00 0.00 H new ATOM 202 N ILE A 15 -6.747 -1.241 -3.404 1.00 0.00 N ATOM 203 CA ILE A 15 -7.557 -2.463 -3.278 1.00 0.00 C ATOM 204 C ILE A 15 -8.519 -2.400 -2.085 1.00 0.00 C ATOM 205 O ILE A 15 -8.132 -2.032 -0.978 1.00 0.00 O ATOM 206 CB ILE A 15 -6.674 -3.705 -3.089 1.00 0.00 C ATOM 207 CG1 ILE A 15 -5.711 -3.472 -1.924 1.00 0.00 C ATOM 208 CG2 ILE A 15 -5.917 -4.045 -4.367 1.00 0.00 C ATOM 209 CD1 ILE A 15 -4.924 -4.694 -1.541 1.00 0.00 C ATOM 0 H ILE A 15 -6.518 -0.793 -2.516 1.00 0.00 H new ATOM 0 HA ILE A 15 -8.124 -2.534 -4.206 1.00 0.00 H new ATOM 0 HB ILE A 15 -7.312 -4.558 -2.858 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -5.019 -2.673 -2.190 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -6.277 -3.129 -1.058 1.00 0.00 H new ATOM 0 HG21 ILE A 15 -5.301 -4.929 -4.201 1.00 0.00 H new ATOM 0 HG22 ILE A 15 -6.628 -4.244 -5.169 1.00 0.00 H new ATOM 0 HG23 ILE A 15 -5.280 -3.206 -4.647 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -4.262 -4.455 -0.709 1.00 0.00 H new ATOM 0 HD12 ILE A 15 -5.608 -5.489 -1.244 1.00 0.00 H new ATOM 0 HD13 ILE A 15 -4.330 -5.026 -2.393 1.00 0.00 H new ATOM 221 N PRO A 16 -9.770 -2.820 -2.267 1.00 0.00 N ATOM 222 CA PRO A 16 -10.788 -2.718 -1.233 1.00 0.00 C ATOM 223 C PRO A 16 -10.864 -3.961 -0.345 1.00 0.00 C ATOM 224 O PRO A 16 -11.819 -4.132 0.406 1.00 0.00 O ATOM 225 CB PRO A 16 -12.065 -2.564 -2.053 1.00 0.00 C ATOM 226 CG PRO A 16 -11.802 -3.276 -3.348 1.00 0.00 C ATOM 227 CD PRO A 16 -10.305 -3.448 -3.482 1.00 0.00 C ATOM 0 HA PRO A 16 -10.593 -1.903 -0.536 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -12.919 -2.998 -1.533 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -12.297 -1.513 -2.224 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -12.301 -4.245 -3.360 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -12.198 -2.703 -4.187 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -10.027 -4.500 -3.544 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -9.926 -2.965 -4.382 1.00 0.00 H new ATOM 235 N ASP A 17 -9.848 -4.815 -0.424 1.00 0.00 N ATOM 236 CA ASP A 17 -9.865 -6.086 0.301 1.00 0.00 C ATOM 237 C ASP A 17 -9.470 -5.912 1.769 1.00 0.00 C ATOM 238 O ASP A 17 -9.784 -6.754 2.609 1.00 0.00 O ATOM 239 CB ASP A 17 -8.922 -7.091 -0.359 1.00 0.00 C ATOM 240 CG ASP A 17 -9.175 -7.264 -1.841 1.00 0.00 C ATOM 241 OD1 ASP A 17 -9.954 -8.163 -2.218 1.00 0.00 O ATOM 242 OD2 ASP A 17 -8.578 -6.511 -2.639 1.00 0.00 O1- ATOM 0 H ASP A 17 -9.007 -4.654 -0.978 1.00 0.00 H new ATOM 0 HA ASP A 17 -10.888 -6.460 0.264 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -7.893 -6.766 -0.209 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -9.027 -8.057 0.136 1.00 0.00 H new ATOM 247 N GLY A 18 -8.767 -4.819 2.068 1.00 0.00 N ATOM 248 CA GLY A 18 -8.463 -4.475 3.454 1.00 0.00 C ATOM 249 C GLY A 18 -7.397 -5.340 4.097 1.00 0.00 C ATOM 250 O GLY A 18 -7.391 -5.534 5.309 1.00 0.00 O ATOM 0 H GLY A 18 -8.402 -4.164 1.376 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -8.142 -3.434 3.495 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -9.377 -4.550 4.043 1.00 0.00 H new ATOM 254 N ASN A 19 -6.484 -5.827 3.285 1.00 0.00 N ATOM 255 CA ASN A 19 -5.360 -6.628 3.746 1.00 0.00 C ATOM 256 C ASN A 19 -4.110 -5.758 3.811 1.00 0.00 C ATOM 257 O ASN A 19 -3.323 -5.822 4.748 1.00 0.00 O ATOM 258 CB ASN A 19 -5.143 -7.762 2.755 1.00 0.00 C ATOM 259 CG ASN A 19 -4.957 -7.227 1.354 1.00 0.00 C ATOM 260 OD1 ASN A 19 -6.064 -6.891 0.716 1.00 0.00 O flip ATOM 261 ND2 ASN A 19 -3.838 -7.075 0.875 1.00 0.00 N flip ATOM 0 H ASN A 19 -6.497 -5.679 2.276 1.00 0.00 H new ATOM 0 HA ASN A 19 -5.564 -7.031 4.738 1.00 0.00 H new ATOM 0 HB2 ASN A 19 -4.267 -8.342 3.046 1.00 0.00 H new ATOM 0 HB3 ASN A 19 -5.996 -8.440 2.779 1.00 0.00 H new ATOM 0 HD21 ASN A 19 -3.013 -7.351 1.408 1.00 0.00 H new ATOM 0 HD22 ASN A 19 -3.732 -6.673 -0.056 1.00 0.00 H new ATOM 268 N CYS A 20 -4.005 -4.913 2.789 1.00 0.00 N ATOM 269 CA CYS A 20 -2.870 -4.054 2.505 1.00 0.00 C ATOM 270 C CYS A 20 -1.525 -4.757 2.527 1.00 0.00 C ATOM 271 O CYS A 20 -0.986 -5.040 1.454 1.00 0.00 O ATOM 272 CB CYS A 20 -2.878 -2.761 3.328 1.00 0.00 C ATOM 273 SG CYS A 20 -2.535 -2.832 5.108 1.00 0.00 S ATOM 0 H CYS A 20 -4.752 -4.807 2.103 1.00 0.00 H new ATOM 0 HA CYS A 20 -3.008 -3.760 1.465 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -2.148 -2.085 2.882 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -3.858 -2.300 3.202 1.00 0.00 H new ATOM 278 N ASN A 21 -0.997 -5.035 3.714 1.00 0.00 N ATOM 279 CA ASN A 21 0.358 -5.564 3.858 1.00 0.00 C ATOM 280 C ASN A 21 0.642 -6.686 2.872 1.00 0.00 C ATOM 281 O ASN A 21 1.510 -6.548 2.009 1.00 0.00 O ATOM 282 CB ASN A 21 0.611 -6.049 5.287 1.00 0.00 C ATOM 283 CG ASN A 21 0.800 -4.923 6.276 1.00 0.00 C ATOM 284 OD1 ASN A 21 1.309 -3.800 5.814 1.00 0.00 O flip ATOM 285 ND2 ASN A 21 0.497 -5.067 7.461 1.00 0.00 N flip ATOM 0 H ASN A 21 -1.489 -4.902 4.597 1.00 0.00 H new ATOM 0 HA ASN A 21 1.039 -4.743 3.636 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -0.228 -6.667 5.607 1.00 0.00 H new ATOM 0 HB3 ASN A 21 1.497 -6.684 5.296 1.00 0.00 H new ATOM 0 HD21 ASN A 21 0.105 -5.952 7.783 1.00 0.00 H new ATOM 0 HD22 ASN A 21 0.638 -4.302 8.120 1.00 0.00 H new ATOM 292 N LYS A 22 -0.116 -7.767 2.956 1.00 0.00 N ATOM 293 CA LYS A 22 0.163 -8.940 2.143 1.00 0.00 C ATOM 294 C LYS A 22 0.061 -8.646 0.643 1.00 0.00 C ATOM 295 O LYS A 22 0.752 -9.275 -0.150 1.00 0.00 O ATOM 296 CB LYS A 22 -0.739 -10.111 2.537 1.00 0.00 C ATOM 297 CG LYS A 22 -2.220 -9.891 2.286 1.00 0.00 C ATOM 298 CD LYS A 22 -3.024 -11.057 2.836 1.00 0.00 C ATOM 299 CE LYS A 22 -4.513 -10.899 2.588 1.00 0.00 C ATOM 300 NZ LYS A 22 -5.268 -12.125 2.962 1.00 0.00 N1+ ATOM 0 H LYS A 22 -0.923 -7.857 3.573 1.00 0.00 H new ATOM 0 HA LYS A 22 1.197 -9.224 2.341 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -0.420 -10.997 1.988 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -0.593 -10.323 3.596 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -2.542 -8.963 2.758 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -2.403 -9.785 1.217 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -2.678 -11.983 2.376 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -2.844 -11.146 3.907 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -4.889 -10.051 3.161 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -4.684 -10.673 1.535 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -6.281 -11.978 2.778 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -4.927 -12.929 2.397 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -5.125 -12.326 3.972 1.00 0.00 H new ATOM 314 N HIS A 23 -0.758 -7.677 0.242 1.00 0.00 N ATOM 315 CA HIS A 23 -0.872 -7.354 -1.178 1.00 0.00 C ATOM 316 C HIS A 23 0.439 -6.777 -1.691 1.00 0.00 C ATOM 317 O HIS A 23 1.057 -7.337 -2.591 1.00 0.00 O ATOM 318 CB HIS A 23 -2.006 -6.372 -1.458 1.00 0.00 C ATOM 319 CG HIS A 23 -2.322 -6.242 -2.922 1.00 0.00 C ATOM 320 ND1 HIS A 23 -1.826 -5.233 -3.721 1.00 0.00 N ATOM 321 CD2 HIS A 23 -3.091 -7.010 -3.730 1.00 0.00 C ATOM 322 CE1 HIS A 23 -2.277 -5.389 -4.953 1.00 0.00 C ATOM 323 NE2 HIS A 23 -3.045 -6.459 -4.983 1.00 0.00 N ATOM 0 H HIS A 23 -1.340 -7.114 0.862 1.00 0.00 H new ATOM 0 HA HIS A 23 -1.100 -8.283 -1.701 1.00 0.00 H new ATOM 0 HB2 HIS A 23 -2.900 -6.697 -0.926 1.00 0.00 H new ATOM 0 HB3 HIS A 23 -1.738 -5.393 -1.061 1.00 0.00 H new ATOM 0 HD2 HIS A 23 -3.639 -7.894 -3.440 1.00 0.00 H new ATOM 0 HE1 HIS A 23 -2.054 -4.748 -5.793 1.00 0.00 H new ATOM 0 HE2 HIS A 23 -3.527 -6.819 -5.806 1.00 0.00 H new ATOM 332 N CYS A 24 0.875 -5.671 -1.108 1.00 0.00 N ATOM 333 CA CYS A 24 2.143 -5.070 -1.503 1.00 0.00 C ATOM 334 C CYS A 24 3.272 -6.069 -1.334 1.00 0.00 C ATOM 335 O CYS A 24 4.062 -6.263 -2.234 1.00 0.00 O ATOM 336 CB CYS A 24 2.493 -3.854 -0.650 1.00 0.00 C ATOM 337 SG CYS A 24 1.931 -2.211 -1.219 1.00 0.00 S ATOM 0 H CYS A 24 0.378 -5.175 -0.368 1.00 0.00 H new ATOM 0 HA CYS A 24 2.028 -4.767 -2.544 1.00 0.00 H new ATOM 0 HB2 CYS A 24 2.086 -4.018 0.348 1.00 0.00 H new ATOM 0 HB3 CYS A 24 3.578 -3.819 -0.549 1.00 0.00 H new ATOM 342 N ARG A 25 3.323 -6.716 -0.178 1.00 0.00 N ATOM 343 CA ARG A 25 4.499 -7.479 0.227 1.00 0.00 C ATOM 344 C ARG A 25 4.609 -8.826 -0.483 1.00 0.00 C ATOM 345 O ARG A 25 5.701 -9.240 -0.854 1.00 0.00 O ATOM 346 CB ARG A 25 4.488 -7.679 1.738 1.00 0.00 C ATOM 347 CG ARG A 25 4.340 -6.378 2.498 1.00 0.00 C ATOM 348 CD ARG A 25 5.558 -5.497 2.316 1.00 0.00 C ATOM 349 NE ARG A 25 6.375 -5.469 3.529 1.00 0.00 N ATOM 350 CZ ARG A 25 7.462 -6.216 3.729 1.00 0.00 C ATOM 351 NH1 ARG A 25 7.885 -7.064 2.799 1.00 0.00 N1+ ATOM 352 NH2 ARG A 25 8.124 -6.117 4.874 1.00 0.00 N ATOM 0 H ARG A 25 2.561 -6.729 0.500 1.00 0.00 H new ATOM 0 HA ARG A 25 5.374 -6.900 -0.067 1.00 0.00 H new ATOM 0 HB2 ARG A 25 3.669 -8.347 2.006 1.00 0.00 H new ATOM 0 HB3 ARG A 25 5.412 -8.170 2.042 1.00 0.00 H new ATOM 0 HG2 ARG A 25 3.451 -5.850 2.152 1.00 0.00 H new ATOM 0 HG3 ARG A 25 4.194 -6.587 3.558 1.00 0.00 H new ATOM 0 HD2 ARG A 25 6.154 -5.864 1.481 1.00 0.00 H new ATOM 0 HD3 ARG A 25 5.244 -4.485 2.062 1.00 0.00 H new ATOM 0 HE ARG A 25 6.094 -4.833 4.275 1.00 0.00 H new ATOM 0 HH11 ARG A 25 7.377 -7.150 1.919 1.00 0.00 H new ATOM 0 HH12 ARG A 25 8.718 -7.629 2.965 1.00 0.00 H new ATOM 0 HH21 ARG A 25 7.801 -5.472 5.596 1.00 0.00 H new ATOM 0 HH22 ARG A 25 8.956 -6.685 5.033 1.00 0.00 H new ATOM 366 N ASN A 26 3.490 -9.504 -0.679 1.00 0.00 N ATOM 367 CA ASN A 26 3.519 -10.823 -1.312 1.00 0.00 C ATOM 368 C ASN A 26 3.605 -10.683 -2.821 1.00 0.00 C ATOM 369 O ASN A 26 4.300 -11.446 -3.489 1.00 0.00 O ATOM 370 CB ASN A 26 2.282 -11.656 -0.947 1.00 0.00 C ATOM 371 CG ASN A 26 2.287 -12.164 0.484 1.00 0.00 C ATOM 372 OD1 ASN A 26 2.965 -11.459 1.368 1.00 0.00 O flip ATOM 373 ND2 ASN A 26 1.694 -13.198 0.787 1.00 0.00 N flip ATOM 0 H ASN A 26 2.561 -9.174 -0.416 1.00 0.00 H new ATOM 0 HA ASN A 26 4.403 -11.341 -0.940 1.00 0.00 H new ATOM 0 HB2 ASN A 26 1.389 -11.052 -1.105 1.00 0.00 H new ATOM 0 HB3 ASN A 26 2.215 -12.507 -1.625 1.00 0.00 H new ATOM 0 HD21 ASN A 26 1.179 -13.718 0.076 1.00 0.00 H new ATOM 0 HD22 ASN A 26 1.717 -13.536 1.749 1.00 0.00 H new ATOM 380 N ASN A 27 2.908 -9.691 -3.352 1.00 0.00 N ATOM 381 CA ASN A 27 2.830 -9.512 -4.791 1.00 0.00 C ATOM 382 C ASN A 27 4.003 -8.693 -5.314 1.00 0.00 C ATOM 383 O ASN A 27 4.687 -9.105 -6.250 1.00 0.00 O ATOM 384 CB ASN A 27 1.509 -8.842 -5.184 1.00 0.00 C ATOM 385 CG ASN A 27 0.294 -9.664 -4.795 1.00 0.00 C ATOM 386 OD1 ASN A 27 -0.166 -10.513 -5.554 1.00 0.00 O ATOM 387 ND2 ASN A 27 -0.238 -9.411 -3.608 1.00 0.00 N ATOM 0 H ASN A 27 2.390 -9.000 -2.809 1.00 0.00 H new ATOM 0 HA ASN A 27 2.874 -10.502 -5.246 1.00 0.00 H new ATOM 0 HB2 ASN A 27 1.448 -7.863 -4.708 1.00 0.00 H new ATOM 0 HB3 ASN A 27 1.499 -8.674 -6.261 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -1.059 -9.930 -3.296 1.00 0.00 H new ATOM 0 HD22 ASN A 27 0.174 -8.698 -3.006 1.00 0.00 H new ATOM 394 N GLU A 28 4.249 -7.540 -4.702 1.00 0.00 N ATOM 395 CA GLU A 28 5.261 -6.621 -5.210 1.00 0.00 C ATOM 396 C GLU A 28 6.504 -6.604 -4.315 1.00 0.00 C ATOM 397 O GLU A 28 7.588 -6.213 -4.745 1.00 0.00 O ATOM 398 CB GLU A 28 4.669 -5.215 -5.298 1.00 0.00 C ATOM 399 CG GLU A 28 5.330 -4.326 -6.335 1.00 0.00 C ATOM 400 CD GLU A 28 5.124 -4.841 -7.742 1.00 0.00 C ATOM 401 OE1 GLU A 28 3.994 -4.724 -8.256 1.00 0.00 O ATOM 402 OE2 GLU A 28 6.089 -5.362 -8.340 1.00 0.00 O1- ATOM 0 H GLU A 28 3.767 -7.221 -3.862 1.00 0.00 H new ATOM 0 HA GLU A 28 5.566 -6.961 -6.199 1.00 0.00 H new ATOM 0 HB2 GLU A 28 3.606 -5.294 -5.528 1.00 0.00 H new ATOM 0 HB3 GLU A 28 4.749 -4.737 -4.322 1.00 0.00 H new ATOM 0 HG2 GLU A 28 4.926 -3.317 -6.256 1.00 0.00 H new ATOM 0 HG3 GLU A 28 6.398 -4.259 -6.127 1.00 0.00 H new ATOM 409 N HIS A 29 6.313 -7.028 -3.061 1.00 0.00 N ATOM 410 CA HIS A 29 7.382 -7.174 -2.087 1.00 0.00 C ATOM 411 C HIS A 29 7.948 -5.810 -1.710 1.00 0.00 C ATOM 412 O HIS A 29 9.158 -5.634 -1.617 1.00 0.00 O ATOM 413 CB HIS A 29 8.492 -8.102 -2.607 1.00 0.00 C ATOM 414 CG HIS A 29 9.334 -8.698 -1.518 1.00 0.00 C ATOM 415 ND1 HIS A 29 10.249 -7.972 -0.788 1.00 0.00 N ATOM 416 CD2 HIS A 29 9.382 -9.957 -1.026 1.00 0.00 C ATOM 417 CE1 HIS A 29 10.821 -8.755 0.103 1.00 0.00 C ATOM 418 NE2 HIS A 29 10.315 -9.966 -0.017 1.00 0.00 N ATOM 0 H HIS A 29 5.395 -7.281 -2.696 1.00 0.00 H new ATOM 0 HA HIS A 29 6.961 -7.634 -1.193 1.00 0.00 H new ATOM 0 HB2 HIS A 29 8.040 -8.907 -3.187 1.00 0.00 H new ATOM 0 HB3 HIS A 29 9.134 -7.542 -3.286 1.00 0.00 H new ATOM 0 HD1 HIS A 29 10.452 -6.981 -0.918 1.00 0.00 H new ATOM 0 HD2 HIS A 29 8.796 -10.799 -1.363 1.00 0.00 H new ATOM 0 HE1 HIS A 29 11.578 -8.455 0.813 1.00 0.00 H new ATOM 427 N LEU A 30 7.065 -4.839 -1.489 1.00 0.00 N ATOM 428 CA LEU A 30 7.515 -3.508 -1.100 1.00 0.00 C ATOM 429 C LEU A 30 7.949 -3.498 0.361 1.00 0.00 C ATOM 430 O LEU A 30 8.075 -4.554 0.979 1.00 0.00 O ATOM 431 CB LEU A 30 6.448 -2.436 -1.336 1.00 0.00 C ATOM 432 CG LEU A 30 5.795 -2.426 -2.722 1.00 0.00 C ATOM 433 CD1 LEU A 30 5.012 -1.137 -2.926 1.00 0.00 C ATOM 434 CD2 LEU A 30 6.835 -2.595 -3.816 1.00 0.00 C ATOM 0 H LEU A 30 6.054 -4.946 -1.571 1.00 0.00 H new ATOM 0 HA LEU A 30 8.367 -3.264 -1.735 1.00 0.00 H new ATOM 0 HB2 LEU A 30 5.664 -2.562 -0.589 1.00 0.00 H new ATOM 0 HB3 LEU A 30 6.899 -1.459 -1.163 1.00 0.00 H new ATOM 0 HG LEU A 30 5.106 -3.269 -2.780 1.00 0.00 H new ATOM 0 HD11 LEU A 30 4.553 -1.143 -3.915 1.00 0.00 H new ATOM 0 HD12 LEU A 30 4.235 -1.059 -2.166 1.00 0.00 H new ATOM 0 HD13 LEU A 30 5.687 -0.285 -2.844 1.00 0.00 H new ATOM 0 HD21 LEU A 30 6.344 -2.584 -4.789 1.00 0.00 H new ATOM 0 HD22 LEU A 30 7.554 -1.778 -3.763 1.00 0.00 H new ATOM 0 HD23 LEU A 30 7.354 -3.544 -3.682 1.00 0.00 H new ATOM 446 N LEU A 31 8.185 -2.324 0.918 1.00 0.00 N ATOM 447 CA LEU A 31 8.809 -2.246 2.234 1.00 0.00 C ATOM 448 C LEU A 31 7.799 -2.247 3.376 1.00 0.00 C ATOM 449 O LEU A 31 7.903 -3.055 4.296 1.00 0.00 O ATOM 450 CB LEU A 31 9.704 -1.019 2.298 1.00 0.00 C ATOM 451 CG LEU A 31 10.588 -0.847 1.068 1.00 0.00 C ATOM 452 CD1 LEU A 31 11.572 0.282 1.264 1.00 0.00 C ATOM 453 CD2 LEU A 31 11.313 -2.140 0.746 1.00 0.00 C ATOM 0 H LEU A 31 7.960 -1.425 0.492 1.00 0.00 H new ATOM 0 HA LEU A 31 9.409 -3.146 2.367 1.00 0.00 H new ATOM 0 HB2 LEU A 31 9.082 -0.131 2.416 1.00 0.00 H new ATOM 0 HB3 LEU A 31 10.336 -1.086 3.184 1.00 0.00 H new ATOM 0 HG LEU A 31 9.947 -0.593 0.223 1.00 0.00 H new ATOM 0 HD11 LEU A 31 12.191 0.384 0.373 1.00 0.00 H new ATOM 0 HD12 LEU A 31 11.030 1.211 1.438 1.00 0.00 H new ATOM 0 HD13 LEU A 31 12.207 0.066 2.123 1.00 0.00 H new ATOM 0 HD21 LEU A 31 11.939 -1.997 -0.135 1.00 0.00 H new ATOM 0 HD22 LEU A 31 11.938 -2.427 1.592 1.00 0.00 H new ATOM 0 HD23 LEU A 31 10.584 -2.926 0.549 1.00 0.00 H new ATOM 465 N SER A 32 6.807 -1.368 3.322 1.00 0.00 N ATOM 466 CA SER A 32 5.796 -1.350 4.391 1.00 0.00 C ATOM 467 C SER A 32 4.538 -2.076 3.972 1.00 0.00 C ATOM 468 O SER A 32 3.797 -2.613 4.787 1.00 0.00 O ATOM 469 CB SER A 32 5.429 0.075 4.740 1.00 0.00 C ATOM 470 OG SER A 32 6.333 0.636 5.674 1.00 0.00 O ATOM 0 H SER A 32 6.675 -0.678 2.582 1.00 0.00 H new ATOM 0 HA SER A 32 6.230 -1.853 5.255 1.00 0.00 H new ATOM 0 HB2 SER A 32 5.420 0.681 3.834 1.00 0.00 H new ATOM 0 HB3 SER A 32 4.420 0.100 5.150 1.00 0.00 H new ATOM 0 HG SER A 32 5.914 1.406 6.113 1.00 0.00 H new ATOM 476 N GLY A 33 4.315 -2.062 2.689 1.00 0.00 N ATOM 477 CA GLY A 33 3.346 -2.933 2.073 1.00 0.00 C ATOM 478 C GLY A 33 1.895 -2.612 2.365 1.00 0.00 C ATOM 479 O GLY A 33 1.026 -3.392 2.023 1.00 0.00 O ATOM 0 H GLY A 33 4.799 -1.446 2.036 1.00 0.00 H new ATOM 0 HA2 GLY A 33 3.495 -2.906 0.994 1.00 0.00 H new ATOM 0 HA3 GLY A 33 3.545 -3.955 2.397 1.00 0.00 H new ATOM 483 N ARG A 34 1.613 -1.473 2.954 1.00 0.00 N ATOM 484 CA ARG A 34 0.246 -1.140 3.313 1.00 0.00 C ATOM 485 C ARG A 34 -0.562 -0.610 2.090 1.00 0.00 C ATOM 486 O ARG A 34 -0.726 0.583 1.941 1.00 0.00 O ATOM 487 CB ARG A 34 0.331 -0.084 4.410 1.00 0.00 C ATOM 488 CG ARG A 34 0.185 -0.556 5.844 1.00 0.00 C ATOM 489 CD ARG A 34 0.302 0.637 6.789 1.00 0.00 C ATOM 490 NE ARG A 34 1.610 1.290 6.679 1.00 0.00 N ATOM 491 CZ ARG A 34 2.426 1.534 7.706 1.00 0.00 C ATOM 492 NH1 ARG A 34 2.138 1.071 8.918 1.00 0.00 N1+ ATOM 493 NH2 ARG A 34 3.548 2.226 7.516 1.00 0.00 N ATOM 0 H ARG A 34 2.304 -0.763 3.195 1.00 0.00 H new ATOM 0 HA ARG A 34 -0.283 -2.028 3.659 1.00 0.00 H new ATOM 0 HB2 ARG A 34 1.292 0.421 4.318 1.00 0.00 H new ATOM 0 HB3 ARG A 34 -0.441 0.662 4.220 1.00 0.00 H new ATOM 0 HG2 ARG A 34 -0.778 -1.047 5.980 1.00 0.00 H new ATOM 0 HG3 ARG A 34 0.954 -1.293 6.075 1.00 0.00 H new ATOM 0 HD2 ARG A 34 -0.484 1.358 6.564 1.00 0.00 H new ATOM 0 HD3 ARG A 34 0.146 0.305 7.815 1.00 0.00 H new ATOM 0 HE ARG A 34 1.918 1.579 5.751 1.00 0.00 H new ATOM 0 HH11 ARG A 34 1.289 0.526 9.067 1.00 0.00 H new ATOM 0 HH12 ARG A 34 2.766 1.261 9.699 1.00 0.00 H new ATOM 0 HH21 ARG A 34 3.784 2.570 6.585 1.00 0.00 H new ATOM 0 HH22 ARG A 34 4.171 2.412 8.301 1.00 0.00 H new ATOM 507 N CYS A 35 -0.996 -1.486 1.177 1.00 0.00 N ATOM 508 CA CYS A 35 -1.860 -1.061 0.043 1.00 0.00 C ATOM 509 C CYS A 35 -3.375 -1.366 0.235 1.00 0.00 C ATOM 510 O CYS A 35 -3.749 -2.528 0.352 1.00 0.00 O ATOM 511 CB CYS A 35 -1.363 -1.712 -1.247 1.00 0.00 C ATOM 512 SG CYS A 35 -1.646 -0.718 -2.746 1.00 0.00 S ATOM 0 H CYS A 35 -0.774 -2.481 1.190 1.00 0.00 H new ATOM 0 HA CYS A 35 -1.780 0.025 -0.006 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -0.295 -1.909 -1.152 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -1.856 -2.677 -1.367 1.00 0.00 H new ATOM 517 N ARG A 36 -4.249 -0.337 0.257 1.00 0.00 N ATOM 518 CA ARG A 36 -5.710 -0.536 0.163 1.00 0.00 C ATOM 519 C ARG A 36 -6.362 0.599 -0.634 1.00 0.00 C ATOM 520 O ARG A 36 -5.699 1.551 -1.016 1.00 0.00 O ATOM 521 CB ARG A 36 -6.384 -0.604 1.536 1.00 0.00 C ATOM 522 CG ARG A 36 -5.628 -1.424 2.542 1.00 0.00 C ATOM 523 CD ARG A 36 -6.352 -1.542 3.867 1.00 0.00 C ATOM 524 NE ARG A 36 -5.676 -2.426 4.814 1.00 0.00 N ATOM 525 CZ ARG A 36 -6.050 -2.583 6.088 1.00 0.00 C ATOM 526 NH1 ARG A 36 -7.078 -1.899 6.577 1.00 0.00 N1+ ATOM 527 NH2 ARG A 36 -5.384 -3.416 6.877 1.00 0.00 N ATOM 0 H ARG A 36 -3.967 0.640 0.339 1.00 0.00 H new ATOM 0 HA ARG A 36 -5.852 -1.491 -0.343 1.00 0.00 H new ATOM 0 HB2 ARG A 36 -6.504 0.408 1.922 1.00 0.00 H new ATOM 0 HB3 ARG A 36 -7.384 -1.021 1.419 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -5.457 -2.421 2.136 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -4.648 -0.975 2.707 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -6.449 -0.551 4.310 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -7.362 -1.913 3.691 1.00 0.00 H new ATOM 0 HE ARG A 36 -4.870 -2.956 4.483 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -7.588 -1.248 5.980 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -7.357 -2.024 7.550 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -4.587 -3.937 6.512 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -5.669 -3.536 7.849 1.00 0.00 H new ATOM 541 N ASP A 37 -7.660 0.465 -0.898 1.00 0.00 N ATOM 542 CA ASP A 37 -8.429 1.488 -1.613 1.00 0.00 C ATOM 543 C ASP A 37 -9.485 2.131 -0.714 1.00 0.00 C ATOM 544 O ASP A 37 -9.317 3.257 -0.249 1.00 0.00 O ATOM 545 CB ASP A 37 -9.103 0.898 -2.855 1.00 0.00 C ATOM 546 CG ASP A 37 -10.078 1.861 -3.502 1.00 0.00 C ATOM 547 OD1 ASP A 37 -9.635 2.904 -4.013 1.00 0.00 O ATOM 548 OD2 ASP A 37 -11.293 1.566 -3.511 1.00 0.00 O1- ATOM 0 H ASP A 37 -8.208 -0.351 -0.625 1.00 0.00 H new ATOM 0 HA ASP A 37 -7.723 2.259 -1.921 1.00 0.00 H new ATOM 0 HB2 ASP A 37 -8.339 0.618 -3.580 1.00 0.00 H new ATOM 0 HB3 ASP A 37 -9.630 -0.015 -2.579 1.00 0.00 H new ATOM 553 N ASP A 38 -10.586 1.414 -0.494 1.00 0.00 N ATOM 554 CA ASP A 38 -11.632 1.866 0.425 1.00 0.00 C ATOM 555 C ASP A 38 -11.041 2.021 1.814 1.00 0.00 C ATOM 556 O ASP A 38 -11.353 2.951 2.560 1.00 0.00 O ATOM 557 CB ASP A 38 -12.776 0.849 0.455 1.00 0.00 C ATOM 558 CG ASP A 38 -13.863 1.209 1.450 1.00 0.00 C ATOM 559 OD1 ASP A 38 -14.567 2.219 1.236 1.00 0.00 O ATOM 560 OD2 ASP A 38 -14.037 0.467 2.436 1.00 0.00 O1- ATOM 0 H ASP A 38 -10.778 0.517 -0.940 1.00 0.00 H new ATOM 0 HA ASP A 38 -12.025 2.825 0.087 1.00 0.00 H new ATOM 0 HB2 ASP A 38 -13.213 0.773 -0.541 1.00 0.00 H new ATOM 0 HB3 ASP A 38 -12.375 -0.134 0.703 1.00 0.00 H new ATOM 565 N PHE A 39 -10.168 1.088 2.121 1.00 0.00 N ATOM 566 CA PHE A 39 -9.429 1.062 3.360 1.00 0.00 C ATOM 567 C PHE A 39 -8.133 1.853 3.213 1.00 0.00 C ATOM 568 O PHE A 39 -7.702 2.126 2.095 1.00 0.00 O ATOM 569 CB PHE A 39 -9.128 -0.385 3.693 1.00 0.00 C ATOM 570 CG PHE A 39 -10.340 -1.191 4.051 1.00 0.00 C ATOM 571 CD1 PHE A 39 -10.724 -2.266 3.264 1.00 0.00 C ATOM 572 CD2 PHE A 39 -11.106 -0.865 5.157 1.00 0.00 C ATOM 573 CE1 PHE A 39 -11.849 -3.003 3.579 1.00 0.00 C ATOM 574 CE2 PHE A 39 -12.229 -1.600 5.478 1.00 0.00 C ATOM 575 CZ PHE A 39 -12.603 -2.669 4.689 1.00 0.00 C ATOM 0 H PHE A 39 -9.948 0.309 1.501 1.00 0.00 H new ATOM 0 HA PHE A 39 -10.012 1.517 4.160 1.00 0.00 H new ATOM 0 HB2 PHE A 39 -8.635 -0.849 2.839 1.00 0.00 H new ATOM 0 HB3 PHE A 39 -8.424 -0.417 4.524 1.00 0.00 H new ATOM 0 HD1 PHE A 39 -10.138 -2.530 2.396 1.00 0.00 H new ATOM 0 HD2 PHE A 39 -10.822 -0.026 5.775 1.00 0.00 H new ATOM 0 HE1 PHE A 39 -12.139 -3.839 2.959 1.00 0.00 H new ATOM 0 HE2 PHE A 39 -12.815 -1.339 6.347 1.00 0.00 H new ATOM 0 HZ PHE A 39 -13.483 -3.244 4.938 1.00 0.00 H new ATOM 585 N ARG A 40 -7.499 2.209 4.324 1.00 0.00 N ATOM 586 CA ARG A 40 -6.303 3.040 4.255 1.00 0.00 C ATOM 587 C ARG A 40 -5.092 2.341 4.881 1.00 0.00 C ATOM 588 O ARG A 40 -5.095 1.980 6.058 1.00 0.00 O ATOM 589 CB ARG A 40 -6.584 4.369 4.973 1.00 0.00 C ATOM 590 CG ARG A 40 -7.161 4.192 6.373 1.00 0.00 C ATOM 591 CD ARG A 40 -7.421 5.526 7.053 1.00 0.00 C ATOM 592 NE ARG A 40 -6.184 6.231 7.390 1.00 0.00 N ATOM 593 CZ ARG A 40 -6.146 7.492 7.817 1.00 0.00 C ATOM 594 NH1 ARG A 40 -7.272 8.187 7.941 1.00 0.00 N1+ ATOM 595 NH2 ARG A 40 -4.985 8.060 8.115 1.00 0.00 N ATOM 0 H ARG A 40 -7.785 1.942 5.266 1.00 0.00 H new ATOM 0 HA ARG A 40 -6.062 3.223 3.208 1.00 0.00 H new ATOM 0 HB2 ARG A 40 -5.658 4.940 5.040 1.00 0.00 H new ATOM 0 HB3 ARG A 40 -7.279 4.957 4.374 1.00 0.00 H new ATOM 0 HG2 ARG A 40 -8.092 3.628 6.313 1.00 0.00 H new ATOM 0 HG3 ARG A 40 -6.471 3.605 6.978 1.00 0.00 H new ATOM 0 HD2 ARG A 40 -8.026 6.153 6.398 1.00 0.00 H new ATOM 0 HD3 ARG A 40 -8.001 5.361 7.961 1.00 0.00 H new ATOM 0 HE ARG A 40 -5.302 5.729 7.292 1.00 0.00 H new ATOM 0 HH11 ARG A 40 -8.166 7.755 7.709 1.00 0.00 H new ATOM 0 HH12 ARG A 40 -7.242 9.153 8.268 1.00 0.00 H new ATOM 0 HH21 ARG A 40 -4.118 7.531 8.017 1.00 0.00 H new ATOM 0 HH22 ARG A 40 -4.959 9.026 8.442 1.00 0.00 H new ATOM 609 N CYS A 41 -4.071 2.123 4.061 1.00 0.00 N ATOM 610 CA CYS A 41 -2.772 1.632 4.515 1.00 0.00 C ATOM 611 C CYS A 41 -1.605 2.429 3.836 1.00 0.00 C ATOM 612 O CYS A 41 -1.736 2.827 2.683 1.00 0.00 O ATOM 613 CB CYS A 41 -2.731 0.119 4.248 1.00 0.00 C ATOM 614 SG CYS A 41 -3.076 -0.951 5.703 1.00 0.00 S ATOM 0 H CYS A 41 -4.120 2.283 3.055 1.00 0.00 H new ATOM 0 HA CYS A 41 -2.634 1.795 5.584 1.00 0.00 H new ATOM 0 HB2 CYS A 41 -3.455 -0.114 3.467 1.00 0.00 H new ATOM 0 HB3 CYS A 41 -1.747 -0.137 3.856 1.00 0.00 H new ATOM 619 N TRP A 42 -0.482 2.674 4.545 1.00 0.00 N ATOM 620 CA TRP A 42 0.739 3.312 3.960 1.00 0.00 C ATOM 621 C TRP A 42 1.735 2.290 3.337 1.00 0.00 C ATOM 622 O TRP A 42 2.450 1.589 4.063 1.00 0.00 O ATOM 623 CB TRP A 42 1.513 4.065 5.055 1.00 0.00 C ATOM 624 CG TRP A 42 0.782 5.194 5.703 1.00 0.00 C ATOM 625 CD1 TRP A 42 -0.072 5.122 6.764 1.00 0.00 C ATOM 626 CD2 TRP A 42 0.873 6.575 5.351 1.00 0.00 C ATOM 627 NE1 TRP A 42 -0.537 6.374 7.076 1.00 0.00 N ATOM 628 CE2 TRP A 42 0.028 7.283 6.219 1.00 0.00 C ATOM 629 CE3 TRP A 42 1.579 7.280 4.375 1.00 0.00 C ATOM 630 CZ2 TRP A 42 -0.131 8.662 6.138 1.00 0.00 C ATOM 631 CZ3 TRP A 42 1.420 8.645 4.294 1.00 0.00 C ATOM 632 CH2 TRP A 42 0.572 9.326 5.168 1.00 0.00 C ATOM 0 H TRP A 42 -0.386 2.441 5.533 1.00 0.00 H new ATOM 0 HA TRP A 42 0.374 3.974 3.175 1.00 0.00 H new ATOM 0 HB2 TRP A 42 1.801 3.352 5.827 1.00 0.00 H new ATOM 0 HB3 TRP A 42 2.434 4.454 4.621 1.00 0.00 H new ATOM 0 HD1 TRP A 42 -0.342 4.214 7.282 1.00 0.00 H new ATOM 0 HE1 TRP A 42 -1.196 6.593 7.823 1.00 0.00 H new ATOM 0 HE3 TRP A 42 2.239 6.763 3.694 1.00 0.00 H new ATOM 0 HZ2 TRP A 42 -0.785 9.190 6.816 1.00 0.00 H new ATOM 0 HZ3 TRP A 42 1.961 9.198 3.541 1.00 0.00 H new ATOM 0 HH2 TRP A 42 0.468 10.397 5.078 1.00 0.00 H new ATOM 643 N CYS A 43 1.822 2.186 2.016 1.00 0.00 N ATOM 644 CA CYS A 43 2.812 1.273 1.429 1.00 0.00 C ATOM 645 C CYS A 43 4.092 2.043 1.098 1.00 0.00 C ATOM 646 O CYS A 43 4.063 3.063 0.403 1.00 0.00 O ATOM 647 CB CYS A 43 2.264 0.515 0.196 1.00 0.00 C ATOM 648 SG CYS A 43 3.254 -0.929 -0.321 1.00 0.00 S ATOM 0 H CYS A 43 1.246 2.698 1.348 1.00 0.00 H new ATOM 0 HA CYS A 43 3.043 0.507 2.169 1.00 0.00 H new ATOM 0 HB2 CYS A 43 1.249 0.182 0.414 1.00 0.00 H new ATOM 0 HB3 CYS A 43 2.199 1.211 -0.641 1.00 0.00 H new ATOM 653 N THR A 44 5.204 1.566 1.653 1.00 0.00 N ATOM 654 CA THR A 44 6.506 2.195 1.469 1.00 0.00 C ATOM 655 C THR A 44 7.305 1.464 0.404 1.00 0.00 C ATOM 656 O THR A 44 7.309 0.226 0.373 1.00 0.00 O ATOM 657 CB THR A 44 7.329 2.175 2.771 1.00 0.00 C ATOM 658 OG1 THR A 44 6.537 2.613 3.871 1.00 0.00 O ATOM 659 CG2 THR A 44 8.556 3.058 2.655 1.00 0.00 C ATOM 0 H THR A 44 5.226 0.733 2.242 1.00 0.00 H new ATOM 0 HA THR A 44 6.320 3.226 1.168 1.00 0.00 H new ATOM 0 HB THR A 44 7.649 1.147 2.941 1.00 0.00 H new ATOM 0 HG1 THR A 44 6.715 2.045 4.649 1.00 0.00 H new ATOM 0 HG21 THR A 44 9.118 3.025 3.588 1.00 0.00 H new ATOM 0 HG22 THR A 44 9.185 2.701 1.840 1.00 0.00 H new ATOM 0 HG23 THR A 44 8.248 4.084 2.453 1.00 0.00 H new ATOM 667 N ASN A 45 7.983 2.238 -0.439 1.00 0.00 N ATOM 668 CA ASN A 45 8.808 1.713 -1.514 1.00 0.00 C ATOM 669 C ASN A 45 9.900 2.729 -1.871 1.00 0.00 C ATOM 670 O ASN A 45 9.916 3.846 -1.350 1.00 0.00 O ATOM 671 CB ASN A 45 7.918 1.396 -2.720 1.00 0.00 C ATOM 672 CG ASN A 45 8.673 0.817 -3.897 1.00 0.00 C ATOM 673 OD1 ASN A 45 9.049 -0.445 -3.790 1.00 0.00 O flip ATOM 674 ND2 ASN A 45 8.952 1.511 -4.873 1.00 0.00 N flip ATOM 0 H ASN A 45 7.973 3.257 -0.391 1.00 0.00 H new ATOM 0 HA ASN A 45 9.300 0.793 -1.198 1.00 0.00 H new ATOM 0 HB2 ASN A 45 7.144 0.692 -2.414 1.00 0.00 H new ATOM 0 HB3 ASN A 45 7.412 2.308 -3.037 1.00 0.00 H new ATOM 0 HD21 ASN A 45 8.641 2.482 -4.914 1.00 0.00 H new ATOM 0 HD22 ASN A 45 9.494 1.116 -5.641 1.00 0.00 H new ATOM 681 N ARG A 46 10.829 2.333 -2.723 1.00 0.00 N ATOM 682 CA ARG A 46 11.951 3.186 -3.086 1.00 0.00 C ATOM 683 C ARG A 46 11.664 3.906 -4.398 1.00 0.00 C ATOM 684 O ARG A 46 11.284 3.274 -5.382 1.00 0.00 O ATOM 685 CB ARG A 46 13.211 2.337 -3.229 1.00 0.00 C ATOM 686 CG ARG A 46 13.493 1.456 -2.026 1.00 0.00 C ATOM 687 CD ARG A 46 13.940 0.072 -2.460 1.00 0.00 C ATOM 688 NE ARG A 46 14.323 -0.769 -1.329 1.00 0.00 N ATOM 689 CZ ARG A 46 14.299 -2.102 -1.353 1.00 0.00 C ATOM 690 NH1 ARG A 46 13.890 -2.746 -2.442 1.00 0.00 N1+ ATOM 691 NH2 ARG A 46 14.684 -2.792 -0.287 1.00 0.00 N ATOM 0 H ARG A 46 10.830 1.421 -3.180 1.00 0.00 H new ATOM 0 HA ARG A 46 12.099 3.930 -2.303 1.00 0.00 H new ATOM 0 HB2 ARG A 46 13.116 1.708 -4.114 1.00 0.00 H new ATOM 0 HB3 ARG A 46 14.064 2.994 -3.395 1.00 0.00 H new ATOM 0 HG2 ARG A 46 14.265 1.914 -1.408 1.00 0.00 H new ATOM 0 HG3 ARG A 46 12.597 1.377 -1.411 1.00 0.00 H new ATOM 0 HD2 ARG A 46 13.134 -0.411 -3.012 1.00 0.00 H new ATOM 0 HD3 ARG A 46 14.784 0.163 -3.144 1.00 0.00 H new ATOM 0 HE ARG A 46 14.627 -0.310 -0.470 1.00 0.00 H new ATOM 0 HH11 ARG A 46 13.593 -2.220 -3.264 1.00 0.00 H new ATOM 0 HH12 ARG A 46 13.873 -3.766 -2.455 1.00 0.00 H new ATOM 0 HH21 ARG A 46 14.998 -2.303 0.551 1.00 0.00 H new ATOM 0 HH22 ARG A 46 14.666 -3.812 -0.306 1.00 0.00 H new ATOM 705 N CYS A 47 11.842 5.215 -4.415 1.00 0.00 N ATOM 706 CA CYS A 47 11.610 5.986 -5.625 1.00 0.00 C ATOM 707 C CYS A 47 12.873 6.749 -6.022 1.00 0.00 C ATOM 708 O CYS A 47 13.530 6.332 -7.004 1.00 0.00 O ATOM 709 CB CYS A 47 10.405 6.930 -5.460 1.00 0.00 C ATOM 710 SG CYS A 47 10.586 8.232 -4.189 1.00 0.00 S ATOM 711 OXT CYS A 47 13.229 7.733 -5.342 1.00 0.00 O ATOM 0 H CYS A 47 12.145 5.764 -3.611 1.00 0.00 H new ATOM 0 HA CYS A 47 11.368 5.295 -6.432 1.00 0.00 H new ATOM 0 HB2 CYS A 47 10.208 7.409 -6.419 1.00 0.00 H new ATOM 0 HB3 CYS A 47 9.528 6.330 -5.217 1.00 0.00 H new