USER MOD reduce.3.24.130724 H: found=0, std=0, add=272, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 272 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 13 ASN : amide:sc= -1.27 K(o=-2.7,f=-6.5!) USER MOD Set 1.2: A 19 LYS NZ :NH3+ -139:sc= -1.46 (180deg=-4.33!) USER MOD Single : A 6 HIS : no HD1:sc= -1.73 K(o=-1.7,f=-3.9!) USER MOD Single : A 8 LYS NZ :NH3+ -146:sc= 0.485 (180deg=-0.0462) USER MOD Single : A 11 LYS NZ :NH3+ 147:sc= -0.0435 (180deg=-1.19) USER MOD Single : A 14 LYS NZ :NH3+ -133:sc= -1.74 (180deg=-4.53!) USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ -135:sc= -6.35! (180deg=-9.92!) USER MOD Single : A 22 LYS NZ :NH3+ -123:sc= -0.271 (180deg=-1.5) USER MOD Single : A 26 THR OG1 : rot 180:sc= 0 USER MOD Single : A 27 ASN : amide:sc= -0.474 K(o=-0.47,f=-2.6) USER MOD Single : A 30 LYS NZ :NH3+ -171:sc= -0.345 (180deg=-0.555) USER MOD ----------------------------------------------------------------- ATOM 10 N ASP A 2 0.960 3.501 -1.063 1.00 1.00 N ATOM 11 CA ASP A 2 2.214 4.246 -0.842 1.00 1.00 C ATOM 12 C ASP A 2 2.315 4.724 0.598 1.00 1.00 C ATOM 13 O ASP A 2 1.383 5.288 1.134 1.00 1.00 O ATOM 14 CB ASP A 2 2.234 5.424 -1.828 1.00 1.00 C ATOM 15 CG ASP A 2 0.980 6.320 -1.702 1.00 1.00 C ATOM 16 OD1 ASP A 2 0.937 7.110 -0.773 1.00 1.00 O ATOM 17 OD2 ASP A 2 0.122 6.157 -2.554 1.00 1.00 O ATOM 0 HA ASP A 2 3.076 3.602 -1.016 1.00 1.00 H new ATOM 0 HB2 ASP A 2 3.126 6.026 -1.653 1.00 1.00 H new ATOM 0 HB3 ASP A 2 2.303 5.041 -2.846 1.00 1.00 H new ATOM 22 N CYS A 3 3.461 4.491 1.182 1.00 1.00 N ATOM 23 CA CYS A 3 3.688 4.905 2.592 1.00 1.00 C ATOM 24 C CYS A 3 4.187 6.346 2.550 1.00 1.00 C ATOM 25 O CYS A 3 5.318 6.647 2.886 1.00 1.00 O ATOM 26 CB CYS A 3 4.726 3.967 3.197 1.00 1.00 C ATOM 27 SG CYS A 3 4.452 2.184 3.052 1.00 1.00 S ATOM 0 H CYS A 3 4.253 4.028 0.737 1.00 1.00 H new ATOM 0 HA CYS A 3 2.786 4.851 3.202 1.00 1.00 H new ATOM 0 HB2 CYS A 3 5.688 4.195 2.739 1.00 1.00 H new ATOM 0 HB3 CYS A 3 4.813 4.206 4.257 1.00 1.00 H new ATOM 32 N LEU A 4 3.286 7.193 2.117 1.00 1.00 N ATOM 33 CA LEU A 4 3.590 8.655 2.003 1.00 1.00 C ATOM 34 C LEU A 4 4.271 9.264 3.260 1.00 1.00 C ATOM 35 O LEU A 4 4.204 8.675 4.322 1.00 1.00 O ATOM 36 CB LEU A 4 2.240 9.357 1.671 1.00 1.00 C ATOM 37 CG LEU A 4 1.101 9.300 2.752 1.00 1.00 C ATOM 38 CD1 LEU A 4 0.823 7.878 3.265 1.00 1.00 C ATOM 39 CD2 LEU A 4 1.389 10.248 3.923 1.00 1.00 C ATOM 0 H LEU A 4 2.342 6.931 1.834 1.00 1.00 H new ATOM 0 HA LEU A 4 4.329 8.811 1.217 1.00 1.00 H new ATOM 0 HB2 LEU A 4 2.450 10.406 1.461 1.00 1.00 H new ATOM 0 HB3 LEU A 4 1.852 8.919 0.751 1.00 1.00 H new ATOM 0 HG LEU A 4 0.196 9.635 2.246 1.00 1.00 H new ATOM 0 HD11 LEU A 4 0.027 7.909 4.008 1.00 1.00 H new ATOM 0 HD12 LEU A 4 0.518 7.244 2.432 1.00 1.00 H new ATOM 0 HD13 LEU A 4 1.727 7.472 3.718 1.00 1.00 H new ATOM 0 HD21 LEU A 4 0.581 10.183 4.651 1.00 1.00 H new ATOM 0 HD22 LEU A 4 2.329 9.965 4.397 1.00 1.00 H new ATOM 0 HD23 LEU A 4 1.462 11.271 3.553 1.00 1.00 H new ATOM 51 N PRO A 5 4.909 10.412 3.126 1.00 1.00 N ATOM 52 CA PRO A 5 5.487 11.162 4.283 1.00 1.00 C ATOM 53 C PRO A 5 4.377 11.842 5.109 1.00 1.00 C ATOM 54 O PRO A 5 3.644 11.176 5.813 1.00 1.00 O ATOM 55 CB PRO A 5 6.457 12.139 3.615 1.00 1.00 C ATOM 56 CG PRO A 5 5.704 12.491 2.305 1.00 1.00 C ATOM 57 CD PRO A 5 5.165 11.123 1.835 1.00 1.00 C ATOM 0 HA PRO A 5 5.999 10.536 5.014 1.00 1.00 H new ATOM 0 HB2 PRO A 5 6.639 13.020 4.231 1.00 1.00 H new ATOM 0 HB3 PRO A 5 7.427 11.682 3.419 1.00 1.00 H new ATOM 0 HG2 PRO A 5 4.898 13.203 2.482 1.00 1.00 H new ATOM 0 HG3 PRO A 5 6.368 12.939 1.566 1.00 1.00 H new ATOM 0 HD2 PRO A 5 4.256 11.227 1.243 1.00 1.00 H new ATOM 0 HD3 PRO A 5 5.889 10.593 1.217 1.00 1.00 H new ATOM 65 N HIS A 6 4.291 13.146 5.008 1.00 1.00 N ATOM 66 CA HIS A 6 3.244 13.899 5.765 1.00 1.00 C ATOM 67 C HIS A 6 1.857 13.632 5.162 1.00 1.00 C ATOM 68 O HIS A 6 1.752 13.462 3.966 1.00 1.00 O ATOM 69 CB HIS A 6 3.560 15.412 5.705 1.00 1.00 C ATOM 70 CG HIS A 6 2.422 16.212 6.367 1.00 1.00 C ATOM 71 ND1 HIS A 6 1.241 16.375 5.863 1.00 1.00 N ATOM 72 CD2 HIS A 6 2.371 16.896 7.569 1.00 1.00 C ATOM 73 CE1 HIS A 6 0.516 17.089 6.662 1.00 1.00 C ATOM 74 NE2 HIS A 6 1.179 17.436 7.737 1.00 1.00 N ATOM 0 H HIS A 6 4.904 13.723 4.431 1.00 1.00 H new ATOM 0 HA HIS A 6 3.243 13.566 6.803 1.00 1.00 H new ATOM 0 HB2 HIS A 6 4.503 15.616 6.213 1.00 1.00 H new ATOM 0 HB3 HIS A 6 3.682 15.726 4.668 1.00 1.00 H new ATOM 0 HD2 HIS A 6 3.189 16.976 8.269 1.00 1.00 H new ATOM 0 HE1 HIS A 6 -0.510 17.365 6.467 1.00 1.00 H new ATOM 0 HE2 HIS A 6 0.849 17.995 8.524 1.00 1.00 H new ATOM 82 N LEU A 7 0.894 13.625 6.053 1.00 1.00 N ATOM 83 CA LEU A 7 -0.576 13.405 5.840 1.00 1.00 C ATOM 84 C LEU A 7 -1.125 14.069 4.553 1.00 1.00 C ATOM 85 O LEU A 7 -1.930 14.979 4.600 1.00 1.00 O ATOM 86 CB LEU A 7 -1.340 13.970 7.090 1.00 1.00 C ATOM 87 CG LEU A 7 -0.585 13.819 8.453 1.00 1.00 C ATOM 88 CD1 LEU A 7 -1.483 14.399 9.567 1.00 1.00 C ATOM 89 CD2 LEU A 7 -0.267 12.354 8.794 1.00 1.00 C ATOM 0 H LEU A 7 1.103 13.783 7.039 1.00 1.00 H new ATOM 0 HA LEU A 7 -0.734 12.334 5.717 1.00 1.00 H new ATOM 0 HB2 LEU A 7 -1.548 15.027 6.922 1.00 1.00 H new ATOM 0 HB3 LEU A 7 -2.302 13.464 7.167 1.00 1.00 H new ATOM 0 HG LEU A 7 0.363 14.351 8.373 1.00 1.00 H new ATOM 0 HD11 LEU A 7 -0.977 14.305 10.528 1.00 1.00 H new ATOM 0 HD12 LEU A 7 -1.682 15.451 9.363 1.00 1.00 H new ATOM 0 HD13 LEU A 7 -2.425 13.851 9.597 1.00 1.00 H new ATOM 0 HD21 LEU A 7 0.257 12.308 9.749 1.00 1.00 H new ATOM 0 HD22 LEU A 7 -1.195 11.786 8.861 1.00 1.00 H new ATOM 0 HD23 LEU A 7 0.363 11.927 8.014 1.00 1.00 H new ATOM 101 N LYS A 8 -0.667 13.588 3.430 1.00 1.00 N ATOM 102 CA LYS A 8 -1.122 14.148 2.119 1.00 1.00 C ATOM 103 C LYS A 8 -2.573 13.782 1.806 1.00 1.00 C ATOM 104 O LYS A 8 -3.136 12.879 2.395 1.00 1.00 O ATOM 105 CB LYS A 8 -0.191 13.641 0.987 1.00 1.00 C ATOM 106 CG LYS A 8 0.258 12.179 1.198 1.00 1.00 C ATOM 107 CD LYS A 8 0.258 11.448 -0.152 1.00 1.00 C ATOM 108 CE LYS A 8 -1.197 11.126 -0.510 1.00 1.00 C ATOM 109 NZ LYS A 8 -1.523 11.638 -1.870 1.00 1.00 N ATOM 0 H LYS A 8 0.007 12.826 3.361 1.00 1.00 H new ATOM 0 HA LYS A 8 -1.070 15.235 2.187 1.00 1.00 H new ATOM 0 HB2 LYS A 8 -0.709 13.724 0.031 1.00 1.00 H new ATOM 0 HB3 LYS A 8 0.688 14.283 0.930 1.00 1.00 H new ATOM 0 HG2 LYS A 8 1.255 12.153 1.639 1.00 1.00 H new ATOM 0 HG3 LYS A 8 -0.413 11.678 1.896 1.00 1.00 H new ATOM 0 HD2 LYS A 8 0.713 12.070 -0.923 1.00 1.00 H new ATOM 0 HD3 LYS A 8 0.848 10.533 -0.091 1.00 1.00 H new ATOM 0 HE2 LYS A 8 -1.358 10.049 -0.472 1.00 1.00 H new ATOM 0 HE3 LYS A 8 -1.866 11.574 0.224 1.00 1.00 H new ATOM 0 HZ1 LYS A 8 -2.515 11.948 -1.895 1.00 1.00 H new ATOM 0 HZ2 LYS A 8 -0.903 12.442 -2.096 1.00 1.00 H new ATOM 0 HZ3 LYS A 8 -1.379 10.882 -2.569 1.00 1.00 H new ATOM 123 N LEU A 9 -3.122 14.513 0.870 1.00 1.00 N ATOM 124 CA LEU A 9 -4.511 14.330 0.424 1.00 1.00 C ATOM 125 C LEU A 9 -4.851 12.937 -0.132 1.00 1.00 C ATOM 126 O LEU A 9 -3.992 12.199 -0.568 1.00 1.00 O ATOM 127 CB LEU A 9 -4.770 15.419 -0.624 1.00 1.00 C ATOM 128 CG LEU A 9 -3.829 15.289 -1.874 1.00 1.00 C ATOM 129 CD1 LEU A 9 -4.622 15.701 -3.135 1.00 1.00 C ATOM 130 CD2 LEU A 9 -2.618 16.256 -1.769 1.00 1.00 C ATOM 0 H LEU A 9 -2.629 15.261 0.383 1.00 1.00 H new ATOM 0 HA LEU A 9 -5.162 14.413 1.294 1.00 1.00 H new ATOM 0 HB2 LEU A 9 -5.809 15.366 -0.949 1.00 1.00 H new ATOM 0 HB3 LEU A 9 -4.628 16.399 -0.167 1.00 1.00 H new ATOM 0 HG LEU A 9 -3.476 14.259 -1.925 1.00 1.00 H new ATOM 0 HD11 LEU A 9 -3.981 15.616 -4.012 1.00 1.00 H new ATOM 0 HD12 LEU A 9 -5.486 15.046 -3.252 1.00 1.00 H new ATOM 0 HD13 LEU A 9 -4.960 16.732 -3.032 1.00 1.00 H new ATOM 0 HD21 LEU A 9 -1.985 16.143 -2.649 1.00 1.00 H new ATOM 0 HD22 LEU A 9 -2.977 17.284 -1.710 1.00 1.00 H new ATOM 0 HD23 LEU A 9 -2.041 16.021 -0.874 1.00 1.00 H new ATOM 142 N CYS A 10 -6.123 12.636 -0.092 1.00 1.00 N ATOM 143 CA CYS A 10 -6.655 11.342 -0.581 1.00 1.00 C ATOM 144 C CYS A 10 -8.181 11.394 -0.714 1.00 1.00 C ATOM 145 O CYS A 10 -8.819 12.377 -0.379 1.00 1.00 O ATOM 146 CB CYS A 10 -6.270 10.219 0.404 1.00 1.00 C ATOM 147 SG CYS A 10 -6.670 10.520 2.140 1.00 1.00 S ATOM 0 H CYS A 10 -6.837 13.264 0.276 1.00 1.00 H new ATOM 0 HA CYS A 10 -6.224 11.143 -1.562 1.00 1.00 H new ATOM 0 HB2 CYS A 10 -6.767 9.301 0.091 1.00 1.00 H new ATOM 0 HB3 CYS A 10 -5.197 10.044 0.324 1.00 1.00 H new ATOM 152 N LYS A 11 -8.691 10.297 -1.211 1.00 1.00 N ATOM 153 CA LYS A 11 -10.155 10.115 -1.427 1.00 1.00 C ATOM 154 C LYS A 11 -10.521 8.898 -0.566 1.00 1.00 C ATOM 155 O LYS A 11 -11.531 8.907 0.109 1.00 1.00 O ATOM 156 CB LYS A 11 -10.409 9.863 -2.914 1.00 1.00 C ATOM 157 CG LYS A 11 -11.835 10.325 -3.359 1.00 1.00 C ATOM 158 CD LYS A 11 -12.749 9.135 -3.759 1.00 1.00 C ATOM 159 CE LYS A 11 -13.185 8.319 -2.532 1.00 1.00 C ATOM 160 NZ LYS A 11 -14.021 9.151 -1.622 1.00 1.00 N ATOM 0 H LYS A 11 -8.129 9.491 -1.486 1.00 1.00 H new ATOM 0 HA LYS A 11 -10.754 10.982 -1.150 1.00 1.00 H new ATOM 0 HB2 LYS A 11 -9.658 10.390 -3.503 1.00 1.00 H new ATOM 0 HB3 LYS A 11 -10.291 8.800 -3.125 1.00 1.00 H new ATOM 0 HG2 LYS A 11 -12.303 10.881 -2.547 1.00 1.00 H new ATOM 0 HG3 LYS A 11 -11.745 11.009 -4.203 1.00 1.00 H new ATOM 0 HD2 LYS A 11 -13.630 9.511 -4.278 1.00 1.00 H new ATOM 0 HD3 LYS A 11 -12.219 8.488 -4.458 1.00 1.00 H new ATOM 0 HE2 LYS A 11 -13.748 7.442 -2.852 1.00 1.00 H new ATOM 0 HE3 LYS A 11 -12.307 7.956 -1.998 1.00 1.00 H new ATOM 0 HZ1 LYS A 11 -14.731 8.550 -1.157 1.00 1.00 H new ATOM 0 HZ2 LYS A 11 -13.415 9.592 -0.901 1.00 1.00 H new ATOM 0 HZ3 LYS A 11 -14.501 9.892 -2.172 1.00 1.00 H new ATOM 174 N GLU A 12 -9.676 7.891 -0.626 1.00 1.00 N ATOM 175 CA GLU A 12 -9.889 6.630 0.158 1.00 1.00 C ATOM 176 C GLU A 12 -8.716 6.365 1.112 1.00 1.00 C ATOM 177 O GLU A 12 -7.645 6.926 0.982 1.00 1.00 O ATOM 178 CB GLU A 12 -10.003 5.428 -0.783 1.00 1.00 C ATOM 179 CG GLU A 12 -11.168 5.601 -1.741 1.00 1.00 C ATOM 180 CD GLU A 12 -11.319 4.348 -2.621 1.00 1.00 C ATOM 181 OE1 GLU A 12 -11.695 3.330 -2.062 1.00 1.00 O ATOM 182 OE2 GLU A 12 -11.047 4.475 -3.804 1.00 1.00 O ATOM 0 H GLU A 12 -8.831 7.892 -1.198 1.00 1.00 H new ATOM 0 HA GLU A 12 -10.809 6.760 0.728 1.00 1.00 H new ATOM 0 HB2 GLU A 12 -9.077 5.313 -1.347 1.00 1.00 H new ATOM 0 HB3 GLU A 12 -10.137 4.516 -0.201 1.00 1.00 H new ATOM 0 HG2 GLU A 12 -12.087 5.774 -1.181 1.00 1.00 H new ATOM 0 HG3 GLU A 12 -11.006 6.478 -2.368 1.00 1.00 H new ATOM 189 N ASN A 13 -8.966 5.490 2.050 1.00 1.00 N ATOM 190 CA ASN A 13 -7.929 5.127 3.048 1.00 1.00 C ATOM 191 C ASN A 13 -6.733 4.461 2.345 1.00 1.00 C ATOM 192 O ASN A 13 -5.584 4.793 2.592 1.00 1.00 O ATOM 193 CB ASN A 13 -8.587 4.189 4.093 1.00 1.00 C ATOM 194 CG ASN A 13 -9.084 2.874 3.471 1.00 1.00 C ATOM 195 OD1 ASN A 13 -8.326 1.961 3.213 1.00 1.00 O ATOM 196 ND2 ASN A 13 -10.356 2.744 3.212 1.00 1.00 N ATOM 0 H ASN A 13 -9.857 5.008 2.165 1.00 1.00 H new ATOM 0 HA ASN A 13 -7.544 6.011 3.556 1.00 1.00 H new ATOM 0 HB2 ASN A 13 -7.867 3.966 4.881 1.00 1.00 H new ATOM 0 HB3 ASN A 13 -9.424 4.704 4.563 1.00 1.00 H new ATOM 0 HD21 ASN A 13 -10.706 1.881 2.796 1.00 1.00 H new ATOM 0 HD22 ASN A 13 -11.000 3.505 3.425 1.00 1.00 H new ATOM 203 N LYS A 14 -7.084 3.540 1.475 1.00 1.00 N ATOM 204 CA LYS A 14 -6.087 2.761 0.680 1.00 1.00 C ATOM 205 C LYS A 14 -4.931 3.620 0.186 1.00 1.00 C ATOM 206 O LYS A 14 -3.819 3.143 0.110 1.00 1.00 O ATOM 207 CB LYS A 14 -6.796 2.088 -0.525 1.00 1.00 C ATOM 208 CG LYS A 14 -7.583 3.110 -1.363 1.00 1.00 C ATOM 209 CD LYS A 14 -8.191 2.481 -2.646 1.00 1.00 C ATOM 210 CE LYS A 14 -9.195 1.347 -2.326 1.00 1.00 C ATOM 211 NZ LYS A 14 -8.485 0.104 -1.910 1.00 1.00 N ATOM 0 H LYS A 14 -8.054 3.291 1.280 1.00 1.00 H new ATOM 0 HA LYS A 14 -5.663 2.004 1.341 1.00 1.00 H new ATOM 0 HB2 LYS A 14 -6.055 1.594 -1.154 1.00 1.00 H new ATOM 0 HB3 LYS A 14 -7.474 1.315 -0.163 1.00 1.00 H new ATOM 0 HG2 LYS A 14 -8.382 3.535 -0.756 1.00 1.00 H new ATOM 0 HG3 LYS A 14 -6.924 3.932 -1.642 1.00 1.00 H new ATOM 0 HD2 LYS A 14 -8.694 3.256 -3.224 1.00 1.00 H new ATOM 0 HD3 LYS A 14 -7.389 2.087 -3.270 1.00 1.00 H new ATOM 0 HE2 LYS A 14 -9.869 1.667 -1.532 1.00 1.00 H new ATOM 0 HE3 LYS A 14 -9.809 1.143 -3.203 1.00 1.00 H new ATOM 0 HZ1 LYS A 14 -8.882 -0.710 -2.421 1.00 1.00 H new ATOM 0 HZ2 LYS A 14 -7.473 0.192 -2.132 1.00 1.00 H new ATOM 0 HZ3 LYS A 14 -8.604 -0.038 -0.887 1.00 1.00 H new ATOM 225 N ASP A 15 -5.246 4.854 -0.131 1.00 1.00 N ATOM 226 CA ASP A 15 -4.220 5.827 -0.634 1.00 1.00 C ATOM 227 C ASP A 15 -2.864 5.728 0.088 1.00 1.00 C ATOM 228 O ASP A 15 -1.818 5.872 -0.513 1.00 1.00 O ATOM 229 CB ASP A 15 -4.799 7.254 -0.489 1.00 1.00 C ATOM 230 CG ASP A 15 -5.921 7.498 -1.530 1.00 1.00 C ATOM 231 OD1 ASP A 15 -6.851 6.708 -1.569 1.00 1.00 O ATOM 232 OD2 ASP A 15 -5.786 8.480 -2.242 1.00 1.00 O ATOM 0 H ASP A 15 -6.189 5.236 -0.061 1.00 1.00 H new ATOM 0 HA ASP A 15 -4.014 5.583 -1.676 1.00 1.00 H new ATOM 0 HB2 ASP A 15 -5.194 7.391 0.518 1.00 1.00 H new ATOM 0 HB3 ASP A 15 -4.006 7.989 -0.623 1.00 1.00 H new ATOM 237 N CYS A 16 -2.945 5.479 1.367 1.00 1.00 N ATOM 238 CA CYS A 16 -1.766 5.346 2.252 1.00 1.00 C ATOM 239 C CYS A 16 -1.494 3.830 2.413 1.00 1.00 C ATOM 240 O CYS A 16 -2.434 3.095 2.646 1.00 1.00 O ATOM 241 CB CYS A 16 -2.219 6.009 3.518 1.00 1.00 C ATOM 242 SG CYS A 16 -3.353 7.417 3.376 1.00 1.00 S ATOM 0 H CYS A 16 -3.833 5.357 1.853 1.00 1.00 H new ATOM 0 HA CYS A 16 -0.838 5.795 1.899 1.00 1.00 H new ATOM 0 HB2 CYS A 16 -2.700 5.253 4.139 1.00 1.00 H new ATOM 0 HB3 CYS A 16 -1.333 6.346 4.055 1.00 1.00 H new ATOM 247 N CYS A 17 -0.262 3.381 2.291 1.00 1.00 N ATOM 248 CA CYS A 17 0.059 1.931 2.445 1.00 1.00 C ATOM 249 C CYS A 17 -0.396 1.491 3.844 1.00 1.00 C ATOM 250 O CYS A 17 -0.764 0.356 4.074 1.00 1.00 O ATOM 251 CB CYS A 17 1.557 1.737 2.309 1.00 1.00 C ATOM 252 SG CYS A 17 2.594 1.890 3.786 1.00 1.00 S ATOM 0 H CYS A 17 0.544 3.973 2.088 1.00 1.00 H new ATOM 0 HA CYS A 17 -0.447 1.340 1.682 1.00 1.00 H new ATOM 0 HB2 CYS A 17 1.725 0.745 1.889 1.00 1.00 H new ATOM 0 HB3 CYS A 17 1.918 2.458 1.576 1.00 1.00 H new ATOM 257 N SER A 18 -0.332 2.455 4.729 1.00 1.00 N ATOM 258 CA SER A 18 -0.720 2.300 6.149 1.00 1.00 C ATOM 259 C SER A 18 -2.251 2.091 6.175 1.00 1.00 C ATOM 260 O SER A 18 -2.782 1.361 6.988 1.00 1.00 O ATOM 261 CB SER A 18 -0.292 3.584 6.878 1.00 1.00 C ATOM 262 OG SER A 18 1.087 3.720 6.566 1.00 1.00 O ATOM 0 H SER A 18 -0.006 3.394 4.500 1.00 1.00 H new ATOM 0 HA SER A 18 -0.246 1.452 6.643 1.00 1.00 H new ATOM 0 HB2 SER A 18 -0.865 4.446 6.535 1.00 1.00 H new ATOM 0 HB3 SER A 18 -0.451 3.503 7.953 1.00 1.00 H new ATOM 0 HG SER A 18 1.442 4.526 6.996 1.00 1.00 H new ATOM 268 N LYS A 19 -2.881 2.772 5.248 1.00 1.00 N ATOM 269 CA LYS A 19 -4.359 2.776 5.014 1.00 1.00 C ATOM 270 C LYS A 19 -5.281 3.432 6.055 1.00 1.00 C ATOM 271 O LYS A 19 -6.365 2.929 6.285 1.00 1.00 O ATOM 272 CB LYS A 19 -4.815 1.300 4.779 1.00 1.00 C ATOM 273 CG LYS A 19 -4.042 0.746 3.571 1.00 1.00 C ATOM 274 CD LYS A 19 -4.327 -0.739 3.300 1.00 1.00 C ATOM 275 CE LYS A 19 -5.764 -0.978 2.775 1.00 1.00 C ATOM 276 NZ LYS A 19 -6.776 -0.779 3.852 1.00 1.00 N ATOM 0 H LYS A 19 -2.383 3.374 4.592 1.00 1.00 H new ATOM 0 HA LYS A 19 -4.480 3.433 4.152 1.00 1.00 H new ATOM 0 HB2 LYS A 19 -4.620 0.696 5.665 1.00 1.00 H new ATOM 0 HB3 LYS A 19 -5.889 1.258 4.595 1.00 1.00 H new ATOM 0 HG2 LYS A 19 -4.300 1.326 2.685 1.00 1.00 H new ATOM 0 HG3 LYS A 19 -2.973 0.879 3.739 1.00 1.00 H new ATOM 0 HD2 LYS A 19 -3.609 -1.117 2.572 1.00 1.00 H new ATOM 0 HD3 LYS A 19 -4.179 -1.308 4.218 1.00 1.00 H new ATOM 0 HE2 LYS A 19 -5.970 -0.296 1.950 1.00 1.00 H new ATOM 0 HE3 LYS A 19 -5.845 -1.991 2.380 1.00 1.00 H new ATOM 0 HZ1 LYS A 19 -7.507 -1.516 3.782 1.00 1.00 H new ATOM 0 HZ2 LYS A 19 -6.311 -0.839 4.780 1.00 1.00 H new ATOM 0 HZ3 LYS A 19 -7.217 0.157 3.745 1.00 1.00 H new ATOM 290 N LYS A 20 -4.864 4.517 6.670 1.00 1.00 N ATOM 291 CA LYS A 20 -5.782 5.161 7.670 1.00 1.00 C ATOM 292 C LYS A 20 -5.868 6.619 7.244 1.00 1.00 C ATOM 293 O LYS A 20 -5.421 7.521 7.921 1.00 1.00 O ATOM 294 CB LYS A 20 -5.235 5.055 9.147 1.00 1.00 C ATOM 295 CG LYS A 20 -5.678 3.733 9.834 1.00 1.00 C ATOM 296 CD LYS A 20 -4.935 2.460 9.355 1.00 1.00 C ATOM 297 CE LYS A 20 -3.447 2.498 9.750 1.00 1.00 C ATOM 298 NZ LYS A 20 -2.692 3.438 8.879 1.00 1.00 N ATOM 0 H LYS A 20 -3.962 4.972 6.531 1.00 1.00 H new ATOM 0 HA LYS A 20 -6.752 4.663 7.681 1.00 1.00 H new ATOM 0 HB2 LYS A 20 -4.147 5.112 9.136 1.00 1.00 H new ATOM 0 HB3 LYS A 20 -5.593 5.904 9.729 1.00 1.00 H new ATOM 0 HG2 LYS A 20 -5.534 3.835 10.910 1.00 1.00 H new ATOM 0 HG3 LYS A 20 -6.746 3.595 9.667 1.00 1.00 H new ATOM 0 HD2 LYS A 20 -5.406 1.577 9.788 1.00 1.00 H new ATOM 0 HD3 LYS A 20 -5.024 2.370 8.272 1.00 1.00 H new ATOM 0 HE2 LYS A 20 -3.351 2.804 10.792 1.00 1.00 H new ATOM 0 HE3 LYS A 20 -3.019 1.499 9.670 1.00 1.00 H new ATOM 0 HZ1 LYS A 20 -1.802 2.993 8.577 1.00 1.00 H new ATOM 0 HZ2 LYS A 20 -3.264 3.671 8.042 1.00 1.00 H new ATOM 0 HZ3 LYS A 20 -2.481 4.308 9.408 1.00 1.00 H new ATOM 312 N CYS A 21 -6.465 6.814 6.096 1.00 1.00 N ATOM 313 CA CYS A 21 -6.605 8.202 5.576 1.00 1.00 C ATOM 314 C CYS A 21 -8.012 8.650 6.043 1.00 1.00 C ATOM 315 O CYS A 21 -8.948 7.883 5.922 1.00 1.00 O ATOM 316 CB CYS A 21 -6.412 8.110 4.056 1.00 1.00 C ATOM 317 SG CYS A 21 -5.413 9.360 3.206 1.00 1.00 S ATOM 0 H CYS A 21 -6.856 6.081 5.505 1.00 1.00 H new ATOM 0 HA CYS A 21 -5.884 8.938 5.931 1.00 1.00 H new ATOM 0 HB2 CYS A 21 -5.970 7.137 3.841 1.00 1.00 H new ATOM 0 HB3 CYS A 21 -7.402 8.118 3.600 1.00 1.00 H new ATOM 322 N LYS A 22 -8.129 9.860 6.555 1.00 1.00 N ATOM 323 CA LYS A 22 -9.466 10.371 7.059 1.00 1.00 C ATOM 324 C LYS A 22 -9.915 11.743 6.509 1.00 1.00 C ATOM 325 O LYS A 22 -9.093 12.597 6.254 1.00 1.00 O ATOM 326 CB LYS A 22 -9.391 10.448 8.599 1.00 1.00 C ATOM 327 CG LYS A 22 -8.980 9.089 9.242 1.00 1.00 C ATOM 328 CD LYS A 22 -10.023 7.966 8.995 1.00 1.00 C ATOM 329 CE LYS A 22 -11.375 8.330 9.626 1.00 1.00 C ATOM 330 NZ LYS A 22 -12.343 7.215 9.435 1.00 1.00 N ATOM 0 H LYS A 22 -7.358 10.521 6.648 1.00 1.00 H new ATOM 0 HA LYS A 22 -10.215 9.667 6.696 1.00 1.00 H new ATOM 0 HB2 LYS A 22 -8.673 11.215 8.887 1.00 1.00 H new ATOM 0 HB3 LYS A 22 -10.360 10.755 8.992 1.00 1.00 H new ATOM 0 HG2 LYS A 22 -8.016 8.778 8.839 1.00 1.00 H new ATOM 0 HG3 LYS A 22 -8.847 9.226 10.315 1.00 1.00 H new ATOM 0 HD2 LYS A 22 -10.147 7.808 7.924 1.00 1.00 H new ATOM 0 HD3 LYS A 22 -9.661 7.028 9.416 1.00 1.00 H new ATOM 0 HE2 LYS A 22 -11.247 8.533 10.689 1.00 1.00 H new ATOM 0 HE3 LYS A 22 -11.764 9.242 9.172 1.00 1.00 H new ATOM 0 HZ1 LYS A 22 -13.185 7.568 8.937 1.00 1.00 H new ATOM 0 HZ2 LYS A 22 -11.898 6.462 8.872 1.00 1.00 H new ATOM 0 HZ3 LYS A 22 -12.623 6.835 10.362 1.00 1.00 H new ATOM 344 N ARG A 23 -11.213 11.906 6.363 1.00 1.00 N ATOM 345 CA ARG A 23 -11.804 13.185 5.830 1.00 1.00 C ATOM 346 C ARG A 23 -12.657 13.983 6.835 1.00 1.00 C ATOM 347 O ARG A 23 -13.845 14.160 6.661 1.00 1.00 O ATOM 348 CB ARG A 23 -12.634 12.814 4.530 1.00 1.00 C ATOM 349 CG ARG A 23 -13.652 11.638 4.708 1.00 1.00 C ATOM 350 CD ARG A 23 -15.059 12.067 5.175 1.00 1.00 C ATOM 351 NE ARG A 23 -15.537 13.189 4.305 1.00 1.00 N ATOM 352 CZ ARG A 23 -16.043 14.293 4.799 1.00 1.00 C ATOM 353 NH1 ARG A 23 -16.545 14.317 6.004 1.00 1.00 N ATOM 354 NH2 ARG A 23 -16.031 15.360 4.052 1.00 1.00 N ATOM 0 H ARG A 23 -11.903 11.192 6.596 1.00 1.00 H new ATOM 0 HA ARG A 23 -10.981 13.864 5.606 1.00 1.00 H new ATOM 0 HB2 ARG A 23 -13.178 13.699 4.200 1.00 1.00 H new ATOM 0 HB3 ARG A 23 -11.936 12.553 3.734 1.00 1.00 H new ATOM 0 HG2 ARG A 23 -13.745 11.109 3.759 1.00 1.00 H new ATOM 0 HG3 ARG A 23 -13.245 10.930 5.429 1.00 1.00 H new ATOM 0 HD2 ARG A 23 -15.749 11.225 5.117 1.00 1.00 H new ATOM 0 HD3 ARG A 23 -15.030 12.384 6.217 1.00 1.00 H new ATOM 0 HE ARG A 23 -15.466 13.091 3.292 1.00 1.00 H new ATOM 0 HH11 ARG A 23 -16.547 13.470 6.573 1.00 1.00 H new ATOM 0 HH12 ARG A 23 -16.936 15.182 6.377 1.00 1.00 H new ATOM 0 HH21 ARG A 23 -15.636 15.320 3.113 1.00 1.00 H new ATOM 0 HH22 ARG A 23 -16.417 16.235 4.406 1.00 1.00 H new ATOM 368 N ARG A 24 -12.020 14.463 7.876 1.00 1.00 N ATOM 369 CA ARG A 24 -12.752 15.260 8.917 1.00 1.00 C ATOM 370 C ARG A 24 -12.717 16.748 8.539 1.00 1.00 C ATOM 371 O ARG A 24 -12.231 17.613 9.243 1.00 1.00 O ATOM 372 CB ARG A 24 -12.075 15.008 10.291 1.00 1.00 C ATOM 373 CG ARG A 24 -12.583 13.687 10.916 1.00 1.00 C ATOM 374 CD ARG A 24 -12.376 12.488 9.977 1.00 1.00 C ATOM 375 NE ARG A 24 -12.873 11.275 10.689 1.00 1.00 N ATOM 376 CZ ARG A 24 -13.937 10.628 10.278 1.00 1.00 C ATOM 377 NH1 ARG A 24 -14.879 11.261 9.629 1.00 1.00 N ATOM 378 NH2 ARG A 24 -14.029 9.353 10.534 1.00 1.00 N ATOM 0 H ARG A 24 -11.023 14.338 8.052 1.00 1.00 H new ATOM 0 HA ARG A 24 -13.797 14.955 8.977 1.00 1.00 H new ATOM 0 HB2 ARG A 24 -10.993 14.965 10.167 1.00 1.00 H new ATOM 0 HB3 ARG A 24 -12.286 15.839 10.964 1.00 1.00 H new ATOM 0 HG2 ARG A 24 -12.061 13.506 11.855 1.00 1.00 H new ATOM 0 HG3 ARG A 24 -13.642 13.782 11.154 1.00 1.00 H new ATOM 0 HD2 ARG A 24 -12.918 12.634 9.043 1.00 1.00 H new ATOM 0 HD3 ARG A 24 -11.322 12.378 9.721 1.00 1.00 H new ATOM 0 HE ARG A 24 -12.374 10.941 11.514 1.00 1.00 H new ATOM 0 HH11 ARG A 24 -14.787 12.259 9.442 1.00 1.00 H new ATOM 0 HH12 ARG A 24 -15.706 10.756 9.310 1.00 1.00 H new ATOM 0 HH21 ARG A 24 -13.283 8.880 11.044 1.00 1.00 H new ATOM 0 HH22 ARG A 24 -14.847 8.828 10.224 1.00 1.00 H new ATOM 392 N GLY A 25 -13.273 16.944 7.374 1.00 1.00 N ATOM 393 CA GLY A 25 -13.419 18.238 6.699 1.00 1.00 C ATOM 394 C GLY A 25 -14.787 18.238 6.015 1.00 1.00 C ATOM 395 O GLY A 25 -15.583 17.340 6.218 1.00 1.00 O ATOM 0 H GLY A 25 -13.662 16.175 6.828 1.00 1.00 H new ATOM 0 HA2 GLY A 25 -13.347 19.056 7.416 1.00 1.00 H new ATOM 0 HA3 GLY A 25 -12.623 18.383 5.968 1.00 1.00 H new ATOM 399 N THR A 26 -15.019 19.248 5.218 1.00 1.00 N ATOM 400 CA THR A 26 -16.311 19.352 4.495 1.00 1.00 C ATOM 401 C THR A 26 -16.120 18.640 3.151 1.00 1.00 C ATOM 402 O THR A 26 -16.936 17.824 2.768 1.00 1.00 O ATOM 403 CB THR A 26 -16.668 20.869 4.341 1.00 1.00 C ATOM 404 OG1 THR A 26 -17.928 20.861 3.683 1.00 1.00 O ATOM 405 CG2 THR A 26 -15.759 21.657 3.386 1.00 1.00 C ATOM 0 H THR A 26 -14.362 20.007 5.039 1.00 1.00 H new ATOM 0 HA THR A 26 -17.141 18.882 5.023 1.00 1.00 H new ATOM 0 HB THR A 26 -16.601 21.330 5.327 1.00 1.00 H new ATOM 0 HG1 THR A 26 -18.231 21.783 3.546 1.00 1.00 H new ATOM 0 HG21 THR A 26 -16.086 22.696 3.347 1.00 1.00 H new ATOM 0 HG22 THR A 26 -14.730 21.614 3.744 1.00 1.00 H new ATOM 0 HG23 THR A 26 -15.814 21.221 2.388 1.00 1.00 H new ATOM 413 N ASN A 27 -15.047 18.972 2.479 1.00 1.00 N ATOM 414 CA ASN A 27 -14.744 18.337 1.156 1.00 1.00 C ATOM 415 C ASN A 27 -14.334 16.878 1.423 1.00 1.00 C ATOM 416 O ASN A 27 -14.074 16.513 2.555 1.00 1.00 O ATOM 417 CB ASN A 27 -13.564 19.033 0.458 1.00 1.00 C ATOM 418 CG ASN A 27 -13.812 20.531 0.263 1.00 1.00 C ATOM 419 OD1 ASN A 27 -13.771 21.308 1.194 1.00 1.00 O ATOM 420 ND2 ASN A 27 -14.073 20.977 -0.935 1.00 1.00 N ATOM 0 H ASN A 27 -14.362 19.660 2.791 1.00 1.00 H new ATOM 0 HA ASN A 27 -15.625 18.413 0.518 1.00 1.00 H new ATOM 0 HB2 ASN A 27 -12.659 18.890 1.048 1.00 1.00 H new ATOM 0 HB3 ASN A 27 -13.390 18.566 -0.511 1.00 1.00 H new ATOM 0 HD21 ASN A 27 -14.241 21.972 -1.083 1.00 1.00 H new ATOM 0 HD22 ASN A 27 -14.109 20.331 -1.723 1.00 1.00 H new ATOM 427 N ILE A 28 -14.273 16.084 0.384 1.00 1.00 N ATOM 428 CA ILE A 28 -13.875 14.649 0.561 1.00 1.00 C ATOM 429 C ILE A 28 -12.382 14.598 0.917 1.00 1.00 C ATOM 430 O ILE A 28 -11.910 13.585 1.393 1.00 1.00 O ATOM 431 CB ILE A 28 -14.109 13.862 -0.737 1.00 1.00 C ATOM 432 CG1 ILE A 28 -15.583 14.027 -1.179 1.00 1.00 C ATOM 433 CG2 ILE A 28 -13.802 12.351 -0.480 1.00 1.00 C ATOM 434 CD1 ILE A 28 -15.814 13.344 -2.545 1.00 1.00 C ATOM 0 H ILE A 28 -14.480 16.363 -0.575 1.00 1.00 H new ATOM 0 HA ILE A 28 -14.476 14.203 1.354 1.00 1.00 H new ATOM 0 HB ILE A 28 -13.454 14.239 -1.522 1.00 1.00 H new ATOM 0 HG12 ILE A 28 -16.245 13.591 -0.431 1.00 1.00 H new ATOM 0 HG13 ILE A 28 -15.833 15.086 -1.248 1.00 1.00 H new ATOM 0 HG21 ILE A 28 -13.966 11.785 -1.397 1.00 1.00 H new ATOM 0 HG22 ILE A 28 -12.765 12.239 -0.165 1.00 1.00 H new ATOM 0 HG23 ILE A 28 -14.461 11.974 0.302 1.00 1.00 H new ATOM 0 HD11 ILE A 28 -16.855 13.469 -2.843 1.00 1.00 H new ATOM 0 HD12 ILE A 28 -15.166 13.799 -3.294 1.00 1.00 H new ATOM 0 HD13 ILE A 28 -15.584 12.282 -2.464 1.00 1.00 H new ATOM 446 N GLU A 29 -11.711 15.702 0.672 1.00 1.00 N ATOM 447 CA GLU A 29 -10.248 15.856 0.946 1.00 1.00 C ATOM 448 C GLU A 29 -9.888 15.144 2.254 1.00 1.00 C ATOM 449 O GLU A 29 -10.036 15.659 3.346 1.00 1.00 O ATOM 450 CB GLU A 29 -9.921 17.363 1.034 1.00 1.00 C ATOM 451 CG GLU A 29 -10.187 18.025 -0.339 1.00 1.00 C ATOM 452 CD GLU A 29 -9.870 19.533 -0.271 1.00 1.00 C ATOM 453 OE1 GLU A 29 -10.571 20.214 0.460 1.00 1.00 O ATOM 454 OE2 GLU A 29 -8.938 19.923 -0.957 1.00 1.00 O ATOM 0 H GLU A 29 -12.141 16.537 0.275 1.00 1.00 H new ATOM 0 HA GLU A 29 -9.663 15.406 0.144 1.00 1.00 H new ATOM 0 HB2 GLU A 29 -10.532 17.835 1.803 1.00 1.00 H new ATOM 0 HB3 GLU A 29 -8.880 17.505 1.323 1.00 1.00 H new ATOM 0 HG2 GLU A 29 -9.573 17.551 -1.105 1.00 1.00 H new ATOM 0 HG3 GLU A 29 -11.228 17.877 -0.627 1.00 1.00 H new ATOM 461 N LYS A 30 -9.419 13.944 2.040 1.00 1.00 N ATOM 462 CA LYS A 30 -9.004 13.034 3.141 1.00 1.00 C ATOM 463 C LYS A 30 -7.479 13.154 3.264 1.00 1.00 C ATOM 464 O LYS A 30 -6.823 13.389 2.271 1.00 1.00 O ATOM 465 CB LYS A 30 -9.504 11.631 2.691 1.00 1.00 C ATOM 466 CG LYS A 30 -9.281 10.482 3.677 1.00 1.00 C ATOM 467 CD LYS A 30 -9.716 9.139 3.018 1.00 1.00 C ATOM 468 CE LYS A 30 -11.246 8.993 3.021 1.00 1.00 C ATOM 469 NZ LYS A 30 -11.734 8.878 4.423 1.00 1.00 N ATOM 0 H LYS A 30 -9.303 13.545 1.109 1.00 1.00 H new ATOM 0 HA LYS A 30 -9.413 13.254 4.127 1.00 1.00 H new ATOM 0 HB2 LYS A 30 -10.572 11.699 2.482 1.00 1.00 H new ATOM 0 HB3 LYS A 30 -9.011 11.377 1.753 1.00 1.00 H new ATOM 0 HG2 LYS A 30 -8.231 10.435 3.965 1.00 1.00 H new ATOM 0 HG3 LYS A 30 -9.854 10.654 4.588 1.00 1.00 H new ATOM 0 HD2 LYS A 30 -9.345 9.096 1.994 1.00 1.00 H new ATOM 0 HD3 LYS A 30 -9.267 8.304 3.555 1.00 1.00 H new ATOM 0 HE2 LYS A 30 -11.705 9.854 2.535 1.00 1.00 H new ATOM 0 HE3 LYS A 30 -11.538 8.112 2.450 1.00 1.00 H new ATOM 0 HZ1 LYS A 30 -12.743 8.628 4.420 1.00 1.00 H new ATOM 0 HZ2 LYS A 30 -11.196 8.139 4.919 1.00 1.00 H new ATOM 0 HZ3 LYS A 30 -11.604 9.787 4.911 1.00 1.00 H new ATOM 483 N ARG A 31 -6.953 12.999 4.454 1.00 1.00 N ATOM 484 CA ARG A 31 -5.488 13.089 4.680 1.00 1.00 C ATOM 485 C ARG A 31 -4.997 11.708 5.042 1.00 1.00 C ATOM 486 O ARG A 31 -5.809 10.863 5.353 1.00 1.00 O ATOM 487 CB ARG A 31 -5.132 14.016 5.830 1.00 1.00 C ATOM 488 CG ARG A 31 -5.200 15.472 5.370 1.00 1.00 C ATOM 489 CD ARG A 31 -4.338 16.256 6.350 1.00 1.00 C ATOM 490 NE ARG A 31 -4.309 17.688 5.931 1.00 1.00 N ATOM 491 CZ ARG A 31 -3.169 18.245 5.618 1.00 1.00 C ATOM 492 NH1 ARG A 31 -2.536 17.834 4.553 1.00 1.00 N ATOM 493 NH2 ARG A 31 -2.700 19.193 6.380 1.00 1.00 N ATOM 0 H ARG A 31 -7.497 12.809 5.296 1.00 1.00 H new ATOM 0 HA ARG A 31 -5.029 13.481 3.773 1.00 1.00 H new ATOM 0 HB2 ARG A 31 -5.818 13.857 6.662 1.00 1.00 H new ATOM 0 HB3 ARG A 31 -4.130 13.788 6.195 1.00 1.00 H new ATOM 0 HG2 ARG A 31 -4.829 15.578 4.351 1.00 1.00 H new ATOM 0 HG3 ARG A 31 -6.227 15.836 5.374 1.00 1.00 H new ATOM 0 HD2 ARG A 31 -4.739 16.167 7.360 1.00 1.00 H new ATOM 0 HD3 ARG A 31 -3.327 15.849 6.372 1.00 1.00 H new ATOM 0 HE ARG A 31 -5.173 18.228 5.889 1.00 1.00 H new ATOM 0 HH11 ARG A 31 -2.932 17.089 3.980 1.00 1.00 H new ATOM 0 HH12 ARG A 31 -1.645 18.258 4.294 1.00 1.00 H new ATOM 0 HH21 ARG A 31 -3.221 19.489 7.205 1.00 1.00 H new ATOM 0 HH22 ARG A 31 -1.812 19.639 6.151 1.00 1.00 H new ATOM 507 N CYS A 32 -3.697 11.544 5.019 1.00 1.00 N ATOM 508 CA CYS A 32 -3.069 10.224 5.333 1.00 1.00 C ATOM 509 C CYS A 32 -2.467 9.908 6.702 1.00 1.00 C ATOM 510 O CYS A 32 -1.409 10.396 7.045 1.00 1.00 O ATOM 511 CB CYS A 32 -1.955 9.935 4.306 1.00 1.00 C ATOM 512 SG CYS A 32 -2.390 9.089 2.766 1.00 1.00 S ATOM 0 H CYS A 32 -3.033 12.284 4.791 1.00 1.00 H new ATOM 0 HA CYS A 32 -3.961 9.598 5.308 1.00 1.00 H new ATOM 0 HB2 CYS A 32 -1.494 10.887 4.041 1.00 1.00 H new ATOM 0 HB3 CYS A 32 -1.191 9.339 4.806 1.00 1.00 H new ATOM 517 N ARG A 33 -3.172 9.087 7.439 1.00 1.00 N ATOM 518 CA ARG A 33 -2.724 8.664 8.791 1.00 1.00 C ATOM 519 C ARG A 33 -2.578 7.110 8.790 1.00 1.00 C ATOM 520 O ARG A 33 -2.853 6.489 7.764 1.00 1.00 O ATOM 521 CB ARG A 33 -3.784 9.142 9.800 1.00 1.00 C ATOM 522 CG ARG A 33 -4.037 10.657 9.618 1.00 1.00 C ATOM 523 CD ARG A 33 -5.186 11.089 10.526 1.00 1.00 C ATOM 524 NE ARG A 33 -5.393 12.556 10.335 1.00 1.00 N ATOM 525 CZ ARG A 33 -5.256 13.374 11.344 1.00 1.00 C ATOM 526 NH1 ARG A 33 -4.056 13.650 11.774 1.00 1.00 N ATOM 527 NH2 ARG A 33 -6.325 13.888 11.887 1.00 1.00 N ATOM 528 OXT ARG A 33 -2.190 6.616 9.837 1.00 1.00 O ATOM 0 H ARG A 33 -4.063 8.685 7.147 1.00 1.00 H new ATOM 0 HA ARG A 33 -1.761 9.094 9.065 1.00 1.00 H new ATOM 0 HB2 ARG A 33 -4.712 8.589 9.655 1.00 1.00 H new ATOM 0 HB3 ARG A 33 -3.448 8.940 10.817 1.00 1.00 H new ATOM 0 HG2 ARG A 33 -3.135 11.220 9.860 1.00 1.00 H new ATOM 0 HG3 ARG A 33 -4.279 10.875 8.578 1.00 1.00 H new ATOM 0 HD2 ARG A 33 -6.095 10.540 10.279 1.00 1.00 H new ATOM 0 HD3 ARG A 33 -4.953 10.869 11.568 1.00 1.00 H new ATOM 0 HE ARG A 33 -5.642 12.920 9.415 1.00 1.00 H new ATOM 0 HH11 ARG A 33 -3.243 13.229 11.323 1.00 1.00 H new ATOM 0 HH12 ARG A 33 -3.930 14.287 12.561 1.00 1.00 H new ATOM 0 HH21 ARG A 33 -7.247 13.649 11.523 1.00 1.00 H new ATOM 0 HH22 ARG A 33 -6.239 14.529 12.676 1.00 1.00 H new