USER MOD reduce.3.24.130724 H: found=0, std=0, add=346, rem=0, adj=5 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 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 1.2: A 35 LYS NZ :NH3+ 147:sc= 0.0774 (180deg=0) USER MOD Single : A 1 SER N :NH3+ -173:sc= 0 (180deg=-0.0436) USER MOD Single : A 1 SER OG : rot 180:sc= 0 USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 6 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 12 GLN : amide:sc= -0.106 X(o=-0.11,f=-0.11) USER MOD Single : A 13 ASN : amide:sc= -0.376 K(o=-0.38,f=-1.6) USER MOD Single : A 17 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 22 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 26 HIS : no HD1:sc= -0.128 X(o=-0.13,f=-0.048) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 39 GLN : amide:sc= 0 K(o=0,f=-0.52) USER MOD Single : A 40 GLN : amide:sc= -0.0509 K(o=-0.051,f=-1.8!) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 13.296 -1.059 -2.510 1.00 0.00 N ATOM 2 CA SER A 1 12.366 -1.856 -3.301 1.00 0.00 C ATOM 3 C SER A 1 10.985 -1.884 -2.652 1.00 0.00 C ATOM 4 O SER A 1 9.968 -1.729 -3.327 1.00 0.00 O ATOM 5 CB SER A 1 12.894 -3.283 -3.463 1.00 0.00 C ATOM 6 OG SER A 1 13.917 -3.340 -4.443 1.00 0.00 O ATOM 0 H1 SER A 1 14.192 -0.956 -3.028 1.00 0.00 H new ATOM 0 H2 SER A 1 12.886 -0.119 -2.336 1.00 0.00 H new ATOM 0 H3 SER A 1 13.474 -1.533 -1.602 1.00 0.00 H new ATOM 0 HA SER A 1 12.277 -1.395 -4.285 1.00 0.00 H new ATOM 0 HB2 SER A 1 13.280 -3.642 -2.509 1.00 0.00 H new ATOM 0 HB3 SER A 1 12.077 -3.946 -3.747 1.00 0.00 H new ATOM 0 HG SER A 1 14.239 -4.262 -4.527 1.00 0.00 H new ATOM 12 N GLU A 2 10.960 -2.081 -1.338 1.00 0.00 N ATOM 13 CA GLU A 2 9.705 -2.129 -0.597 1.00 0.00 C ATOM 14 C GLU A 2 9.132 -0.728 -0.407 1.00 0.00 C ATOM 15 O GLU A 2 9.775 0.145 0.176 1.00 0.00 O ATOM 16 CB GLU A 2 9.916 -2.795 0.764 1.00 0.00 C ATOM 17 CG GLU A 2 8.664 -3.451 1.321 1.00 0.00 C ATOM 18 CD GLU A 2 8.963 -4.410 2.457 1.00 0.00 C ATOM 19 OE1 GLU A 2 9.285 -3.934 3.566 1.00 0.00 O ATOM 20 OE2 GLU A 2 8.877 -5.636 2.238 1.00 0.00 O ATOM 0 H GLU A 2 11.794 -2.210 -0.765 1.00 0.00 H new ATOM 0 HA GLU A 2 8.993 -2.718 -1.175 1.00 0.00 H new ATOM 0 HB2 GLU A 2 10.700 -3.547 0.674 1.00 0.00 H new ATOM 0 HB3 GLU A 2 10.271 -2.048 1.474 1.00 0.00 H new ATOM 0 HG2 GLU A 2 7.980 -2.679 1.673 1.00 0.00 H new ATOM 0 HG3 GLU A 2 8.154 -3.989 0.522 1.00 0.00 H new ATOM 27 N LYS A 3 7.917 -0.520 -0.903 1.00 0.00 N ATOM 28 CA LYS A 3 7.254 0.774 -0.788 1.00 0.00 C ATOM 29 C LYS A 3 8.151 1.893 -1.308 1.00 0.00 C ATOM 30 O LYS A 3 8.725 2.667 -0.542 1.00 0.00 O ATOM 31 CB LYS A 3 6.873 1.047 0.669 1.00 0.00 C ATOM 32 CG LYS A 3 5.654 0.269 1.135 1.00 0.00 C ATOM 33 CD LYS A 3 4.363 0.938 0.694 1.00 0.00 C ATOM 34 CE LYS A 3 3.206 -0.048 0.662 1.00 0.00 C ATOM 35 NZ LYS A 3 2.618 -0.257 2.014 1.00 0.00 N ATOM 0 H LYS A 3 7.371 -1.231 -1.389 1.00 0.00 H new ATOM 0 HA LYS A 3 6.349 0.746 -1.395 1.00 0.00 H new ATOM 0 HB2 LYS A 3 7.719 0.798 1.310 1.00 0.00 H new ATOM 0 HB3 LYS A 3 6.682 2.113 0.792 1.00 0.00 H new ATOM 0 HG2 LYS A 3 5.694 -0.745 0.736 1.00 0.00 H new ATOM 0 HG3 LYS A 3 5.668 0.185 2.222 1.00 0.00 H new ATOM 0 HD2 LYS A 3 4.126 1.757 1.374 1.00 0.00 H new ATOM 0 HD3 LYS A 3 4.498 1.374 -0.296 1.00 0.00 H new ATOM 0 HE2 LYS A 3 2.435 0.318 -0.016 1.00 0.00 H new ATOM 0 HE3 LYS A 3 3.553 -1.002 0.265 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 1.832 -0.936 1.950 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 3.346 -0.630 2.655 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 2.264 0.649 2.382 1.00 0.00 H new ATOM 49 N PRO A 4 8.275 1.982 -2.641 1.00 0.00 N ATOM 50 CA PRO A 4 9.099 3.004 -3.292 1.00 0.00 C ATOM 51 C PRO A 4 8.505 4.402 -3.155 1.00 0.00 C ATOM 52 O PRO A 4 9.195 5.401 -3.359 1.00 0.00 O ATOM 53 CB PRO A 4 9.109 2.569 -4.760 1.00 0.00 C ATOM 54 CG PRO A 4 7.857 1.780 -4.930 1.00 0.00 C ATOM 55 CD PRO A 4 7.618 1.093 -3.614 1.00 0.00 C ATOM 0 HA PRO A 4 10.091 3.072 -2.846 1.00 0.00 H new ATOM 0 HB2 PRO A 4 9.128 3.430 -5.428 1.00 0.00 H new ATOM 0 HB3 PRO A 4 9.989 1.969 -4.989 1.00 0.00 H new ATOM 0 HG2 PRO A 4 7.020 2.428 -5.190 1.00 0.00 H new ATOM 0 HG3 PRO A 4 7.960 1.054 -5.736 1.00 0.00 H new ATOM 0 HD2 PRO A 4 6.554 0.985 -3.405 1.00 0.00 H new ATOM 0 HD3 PRO A 4 8.049 0.092 -3.599 1.00 0.00 H new ATOM 63 N GLN A 5 7.224 4.464 -2.809 1.00 0.00 N ATOM 64 CA GLN A 5 6.539 5.741 -2.644 1.00 0.00 C ATOM 65 C GLN A 5 7.015 6.454 -1.383 1.00 0.00 C ATOM 66 O GLN A 5 6.735 7.636 -1.185 1.00 0.00 O ATOM 67 CB GLN A 5 5.025 5.527 -2.582 1.00 0.00 C ATOM 68 CG GLN A 5 4.569 4.754 -1.355 1.00 0.00 C ATOM 69 CD GLN A 5 3.060 4.730 -1.209 1.00 0.00 C ATOM 70 OE1 GLN A 5 2.444 5.731 -0.842 1.00 0.00 O ATOM 71 NE2 GLN A 5 2.456 3.583 -1.496 1.00 0.00 N ATOM 0 H GLN A 5 6.639 3.646 -2.637 1.00 0.00 H new ATOM 0 HA GLN A 5 6.776 6.366 -3.505 1.00 0.00 H new ATOM 0 HB2 GLN A 5 4.529 6.497 -2.595 1.00 0.00 H new ATOM 0 HB3 GLN A 5 4.705 4.993 -3.477 1.00 0.00 H new ATOM 0 HG2 GLN A 5 4.941 3.731 -1.416 1.00 0.00 H new ATOM 0 HG3 GLN A 5 5.010 5.201 -0.464 1.00 0.00 H new ATOM 0 HE21 GLN A 5 3.006 2.778 -1.797 1.00 0.00 H new ATOM 0 HE22 GLN A 5 1.442 3.507 -1.416 1.00 0.00 H new ATOM 80 N GLN A 6 7.735 5.728 -0.534 1.00 0.00 N ATOM 81 CA GLN A 6 8.249 6.292 0.709 1.00 0.00 C ATOM 82 C GLN A 6 9.074 7.546 0.437 1.00 0.00 C ATOM 83 O GLN A 6 9.124 8.457 1.262 1.00 0.00 O ATOM 84 CB GLN A 6 9.098 5.259 1.450 1.00 0.00 C ATOM 85 CG GLN A 6 8.284 4.315 2.322 1.00 0.00 C ATOM 86 CD GLN A 6 7.997 4.891 3.695 1.00 0.00 C ATOM 87 OE1 GLN A 6 8.882 4.965 4.547 1.00 0.00 O ATOM 88 NE2 GLN A 6 6.754 5.303 3.916 1.00 0.00 N ATOM 0 H GLN A 6 7.976 4.748 -0.684 1.00 0.00 H new ATOM 0 HA GLN A 6 7.399 6.567 1.333 1.00 0.00 H new ATOM 0 HB2 GLN A 6 9.661 4.674 0.722 1.00 0.00 H new ATOM 0 HB3 GLN A 6 9.826 5.779 2.073 1.00 0.00 H new ATOM 0 HG2 GLN A 6 7.342 4.087 1.823 1.00 0.00 H new ATOM 0 HG3 GLN A 6 8.822 3.373 2.432 1.00 0.00 H new ATOM 0 HE21 GLN A 6 6.052 5.223 3.181 1.00 0.00 H new ATOM 0 HE22 GLN A 6 6.502 5.700 4.821 1.00 0.00 H new ATOM 97 N GLU A 7 9.721 7.583 -0.724 1.00 0.00 N ATOM 98 CA GLU A 7 10.544 8.725 -1.102 1.00 0.00 C ATOM 99 C GLU A 7 9.674 9.921 -1.478 1.00 0.00 C ATOM 100 O GLU A 7 10.024 11.069 -1.200 1.00 0.00 O ATOM 101 CB GLU A 7 11.458 8.357 -2.273 1.00 0.00 C ATOM 102 CG GLU A 7 12.931 8.310 -1.903 1.00 0.00 C ATOM 103 CD GLU A 7 13.835 8.709 -3.054 1.00 0.00 C ATOM 104 OE1 GLU A 7 13.611 9.792 -3.635 1.00 0.00 O ATOM 105 OE2 GLU A 7 14.764 7.939 -3.373 1.00 0.00 O ATOM 0 H GLU A 7 9.691 6.836 -1.418 1.00 0.00 H new ATOM 0 HA GLU A 7 11.157 8.999 -0.244 1.00 0.00 H new ATOM 0 HB2 GLU A 7 11.159 7.385 -2.665 1.00 0.00 H new ATOM 0 HB3 GLU A 7 11.316 9.081 -3.075 1.00 0.00 H new ATOM 0 HG2 GLU A 7 13.111 8.974 -1.058 1.00 0.00 H new ATOM 0 HG3 GLU A 7 13.188 7.302 -1.577 1.00 0.00 H new ATOM 112 N LEU A 8 8.541 9.645 -2.113 1.00 0.00 N ATOM 113 CA LEU A 8 7.619 10.698 -2.527 1.00 0.00 C ATOM 114 C LEU A 8 7.180 11.537 -1.332 1.00 0.00 C ATOM 115 O LEU A 8 7.225 12.766 -1.375 1.00 0.00 O ATOM 116 CB LEU A 8 6.396 10.090 -3.215 1.00 0.00 C ATOM 117 CG LEU A 8 5.445 11.079 -3.889 1.00 0.00 C ATOM 118 CD1 LEU A 8 6.132 11.770 -5.056 1.00 0.00 C ATOM 119 CD2 LEU A 8 4.181 10.371 -4.356 1.00 0.00 C ATOM 0 H LEU A 8 8.238 8.701 -2.353 1.00 0.00 H new ATOM 0 HA LEU A 8 8.139 11.347 -3.232 1.00 0.00 H new ATOM 0 HB2 LEU A 8 6.742 9.380 -3.966 1.00 0.00 H new ATOM 0 HB3 LEU A 8 5.833 9.522 -2.475 1.00 0.00 H new ATOM 0 HG LEU A 8 5.164 11.837 -3.158 1.00 0.00 H new ATOM 0 HD11 LEU A 8 5.439 12.470 -5.523 1.00 0.00 H new ATOM 0 HD12 LEU A 8 7.006 12.311 -4.695 1.00 0.00 H new ATOM 0 HD13 LEU A 8 6.443 11.025 -5.788 1.00 0.00 H new ATOM 0 HD21 LEU A 8 3.516 11.091 -4.833 1.00 0.00 H new ATOM 0 HD22 LEU A 8 4.444 9.591 -5.070 1.00 0.00 H new ATOM 0 HD23 LEU A 8 3.677 9.924 -3.499 1.00 0.00 H new ATOM 131 N GLU A 9 6.757 10.865 -0.266 1.00 0.00 N ATOM 132 CA GLU A 9 6.312 11.550 0.942 1.00 0.00 C ATOM 133 C GLU A 9 7.357 12.558 1.412 1.00 0.00 C ATOM 134 O GLU A 9 7.021 13.597 1.979 1.00 0.00 O ATOM 135 CB GLU A 9 6.027 10.538 2.053 1.00 0.00 C ATOM 136 CG GLU A 9 4.911 9.563 1.717 1.00 0.00 C ATOM 137 CD GLU A 9 3.535 10.126 2.016 1.00 0.00 C ATOM 138 OE1 GLU A 9 3.446 11.092 2.802 1.00 0.00 O ATOM 139 OE2 GLU A 9 2.547 9.599 1.463 1.00 0.00 O ATOM 0 H GLU A 9 6.713 9.847 -0.214 1.00 0.00 H new ATOM 0 HA GLU A 9 5.394 12.088 0.707 1.00 0.00 H new ATOM 0 HB2 GLU A 9 6.937 9.977 2.264 1.00 0.00 H new ATOM 0 HB3 GLU A 9 5.766 11.076 2.964 1.00 0.00 H new ATOM 0 HG2 GLU A 9 4.970 9.299 0.661 1.00 0.00 H new ATOM 0 HG3 GLU A 9 5.054 8.643 2.284 1.00 0.00 H new ATOM 146 N GLU A 10 8.626 12.242 1.171 1.00 0.00 N ATOM 147 CA GLU A 10 9.720 13.118 1.572 1.00 0.00 C ATOM 148 C GLU A 10 9.814 14.329 0.648 1.00 0.00 C ATOM 149 O GLU A 10 10.028 15.454 1.099 1.00 0.00 O ATOM 150 CB GLU A 10 11.045 12.353 1.566 1.00 0.00 C ATOM 151 CG GLU A 10 11.011 11.070 2.379 1.00 0.00 C ATOM 152 CD GLU A 10 12.385 10.453 2.554 1.00 0.00 C ATOM 153 OE1 GLU A 10 13.204 11.033 3.298 1.00 0.00 O ATOM 154 OE2 GLU A 10 12.642 9.393 1.947 1.00 0.00 O ATOM 0 H GLU A 10 8.921 11.386 0.700 1.00 0.00 H new ATOM 0 HA GLU A 10 9.517 13.470 2.584 1.00 0.00 H new ATOM 0 HB2 GLU A 10 11.312 12.114 0.537 1.00 0.00 H new ATOM 0 HB3 GLU A 10 11.830 13.000 1.957 1.00 0.00 H new ATOM 0 HG2 GLU A 10 10.582 11.277 3.360 1.00 0.00 H new ATOM 0 HG3 GLU A 10 10.354 10.351 1.889 1.00 0.00 H new ATOM 161 N CYS A 11 9.653 14.089 -0.649 1.00 0.00 N ATOM 162 CA CYS A 11 9.719 15.157 -1.639 1.00 0.00 C ATOM 163 C CYS A 11 8.587 16.160 -1.433 1.00 0.00 C ATOM 164 O CYS A 11 8.815 17.368 -1.394 1.00 0.00 O ATOM 165 CB CYS A 11 9.649 14.576 -3.053 1.00 0.00 C ATOM 166 SG CYS A 11 10.428 15.622 -4.325 1.00 0.00 S ATOM 0 H CYS A 11 9.476 13.163 -1.039 1.00 0.00 H new ATOM 0 HA CYS A 11 10.669 15.676 -1.514 1.00 0.00 H new ATOM 0 HB2 CYS A 11 10.131 13.598 -3.057 1.00 0.00 H new ATOM 0 HB3 CYS A 11 8.604 14.418 -3.318 1.00 0.00 H new ATOM 171 N GLN A 12 7.368 15.648 -1.302 1.00 0.00 N ATOM 172 CA GLN A 12 6.201 16.498 -1.099 1.00 0.00 C ATOM 173 C GLN A 12 6.272 17.208 0.249 1.00 0.00 C ATOM 174 O GLN A 12 5.971 18.397 0.352 1.00 0.00 O ATOM 175 CB GLN A 12 4.918 15.669 -1.185 1.00 0.00 C ATOM 176 CG GLN A 12 4.790 14.879 -2.477 1.00 0.00 C ATOM 177 CD GLN A 12 3.347 14.671 -2.893 1.00 0.00 C ATOM 178 OE1 GLN A 12 2.510 14.260 -2.090 1.00 0.00 O ATOM 179 NE2 GLN A 12 3.048 14.956 -4.155 1.00 0.00 N ATOM 0 H GLN A 12 7.163 14.649 -1.333 1.00 0.00 H new ATOM 0 HA GLN A 12 6.191 17.252 -1.886 1.00 0.00 H new ATOM 0 HB2 GLN A 12 4.884 14.979 -0.342 1.00 0.00 H new ATOM 0 HB3 GLN A 12 4.059 16.333 -1.088 1.00 0.00 H new ATOM 0 HG2 GLN A 12 5.322 15.402 -3.272 1.00 0.00 H new ATOM 0 HG3 GLN A 12 5.272 13.909 -2.355 1.00 0.00 H new ATOM 0 HE21 GLN A 12 3.773 15.294 -4.787 1.00 0.00 H new ATOM 0 HE22 GLN A 12 2.093 14.837 -4.492 1.00 0.00 H new ATOM 188 N ASN A 13 6.672 16.471 1.280 1.00 0.00 N ATOM 189 CA ASN A 13 6.780 17.030 2.623 1.00 0.00 C ATOM 190 C ASN A 13 7.685 18.259 2.629 1.00 0.00 C ATOM 191 O ASN A 13 7.391 19.256 3.287 1.00 0.00 O ATOM 192 CB ASN A 13 7.322 15.979 3.593 1.00 0.00 C ATOM 193 CG ASN A 13 7.556 16.540 4.982 1.00 0.00 C ATOM 194 OD1 ASN A 13 7.035 17.600 5.332 1.00 0.00 O ATOM 195 ND2 ASN A 13 8.343 15.831 5.782 1.00 0.00 N ATOM 0 H ASN A 13 6.927 15.486 1.211 1.00 0.00 H new ATOM 0 HA ASN A 13 5.784 17.333 2.945 1.00 0.00 H new ATOM 0 HB2 ASN A 13 6.619 15.148 3.654 1.00 0.00 H new ATOM 0 HB3 ASN A 13 8.258 15.578 3.204 1.00 0.00 H new ATOM 0 HD21 ASN A 13 8.537 16.159 6.728 1.00 0.00 H new ATOM 0 HD22 ASN A 13 8.754 14.958 5.451 1.00 0.00 H new ATOM 202 N VAL A 14 8.788 18.179 1.891 1.00 0.00 N ATOM 203 CA VAL A 14 9.735 19.284 1.809 1.00 0.00 C ATOM 204 C VAL A 14 9.143 20.458 1.037 1.00 0.00 C ATOM 205 O VAL A 14 9.330 21.617 1.409 1.00 0.00 O ATOM 206 CB VAL A 14 11.048 18.849 1.133 1.00 0.00 C ATOM 207 CG1 VAL A 14 12.009 20.024 1.026 1.00 0.00 C ATOM 208 CG2 VAL A 14 11.684 17.697 1.896 1.00 0.00 C ATOM 0 H VAL A 14 9.047 17.360 1.341 1.00 0.00 H new ATOM 0 HA VAL A 14 9.948 19.595 2.832 1.00 0.00 H new ATOM 0 HB VAL A 14 10.820 18.504 0.124 1.00 0.00 H new ATOM 0 HG11 VAL A 14 12.931 19.697 0.546 1.00 0.00 H new ATOM 0 HG12 VAL A 14 11.551 20.815 0.432 1.00 0.00 H new ATOM 0 HG13 VAL A 14 12.234 20.402 2.023 1.00 0.00 H new ATOM 0 HG21 VAL A 14 12.611 17.403 1.404 1.00 0.00 H new ATOM 0 HG22 VAL A 14 11.899 18.012 2.917 1.00 0.00 H new ATOM 0 HG23 VAL A 14 10.998 16.850 1.914 1.00 0.00 H new ATOM 218 N CYS A 15 8.428 20.151 -0.040 1.00 0.00 N ATOM 219 CA CYS A 15 7.809 21.180 -0.866 1.00 0.00 C ATOM 220 C CYS A 15 6.871 22.053 -0.037 1.00 0.00 C ATOM 221 O CYS A 15 6.853 23.275 -0.182 1.00 0.00 O ATOM 222 CB CYS A 15 7.038 20.540 -2.023 1.00 0.00 C ATOM 223 SG CYS A 15 8.098 19.732 -3.265 1.00 0.00 S ATOM 0 H CYS A 15 8.263 19.197 -0.361 1.00 0.00 H new ATOM 0 HA CYS A 15 8.601 21.810 -1.270 1.00 0.00 H new ATOM 0 HB2 CYS A 15 6.343 19.804 -1.619 1.00 0.00 H new ATOM 0 HB3 CYS A 15 6.440 21.307 -2.515 1.00 0.00 H new ATOM 228 N ARG A 16 6.094 21.415 0.833 1.00 0.00 N ATOM 229 CA ARG A 16 5.154 22.132 1.686 1.00 0.00 C ATOM 230 C ARG A 16 5.891 23.037 2.668 1.00 0.00 C ATOM 231 O ARG A 16 5.308 23.962 3.233 1.00 0.00 O ATOM 232 CB ARG A 16 4.270 21.145 2.449 1.00 0.00 C ATOM 233 CG ARG A 16 3.523 20.174 1.550 1.00 0.00 C ATOM 234 CD ARG A 16 3.320 18.828 2.229 1.00 0.00 C ATOM 235 NE ARG A 16 2.987 17.777 1.272 1.00 0.00 N ATOM 236 CZ ARG A 16 2.389 16.639 1.609 1.00 0.00 C ATOM 237 NH1 ARG A 16 2.060 16.408 2.872 1.00 0.00 N ATOM 238 NH2 ARG A 16 2.119 15.730 0.681 1.00 0.00 N ATOM 0 H ARG A 16 6.097 20.404 0.965 1.00 0.00 H new ATOM 0 HA ARG A 16 4.526 22.754 1.048 1.00 0.00 H new ATOM 0 HB2 ARG A 16 4.889 20.579 3.145 1.00 0.00 H new ATOM 0 HB3 ARG A 16 3.548 21.703 3.045 1.00 0.00 H new ATOM 0 HG2 ARG A 16 2.555 20.597 1.281 1.00 0.00 H new ATOM 0 HG3 ARG A 16 4.078 20.035 0.623 1.00 0.00 H new ATOM 0 HD2 ARG A 16 4.227 18.553 2.768 1.00 0.00 H new ATOM 0 HD3 ARG A 16 2.523 18.911 2.968 1.00 0.00 H new ATOM 0 HE ARG A 16 3.226 17.924 0.291 1.00 0.00 H new ATOM 0 HH11 ARG A 16 2.266 17.105 3.588 1.00 0.00 H new ATOM 0 HH12 ARG A 16 1.601 15.534 3.128 1.00 0.00 H new ATOM 0 HH21 ARG A 16 2.370 15.904 -0.292 1.00 0.00 H new ATOM 0 HH22 ARG A 16 1.660 14.857 0.941 1.00 0.00 H new ATOM 252 N MET A 17 7.176 22.763 2.868 1.00 0.00 N ATOM 253 CA MET A 17 7.993 23.553 3.782 1.00 0.00 C ATOM 254 C MET A 17 8.684 24.695 3.044 1.00 0.00 C ATOM 255 O MET A 17 9.544 25.377 3.601 1.00 0.00 O ATOM 256 CB MET A 17 9.036 22.665 4.464 1.00 0.00 C ATOM 257 CG MET A 17 8.525 21.986 5.724 1.00 0.00 C ATOM 258 SD MET A 17 9.815 21.761 6.964 1.00 0.00 S ATOM 259 CE MET A 17 9.261 22.891 8.238 1.00 0.00 C ATOM 0 H MET A 17 7.674 22.000 2.409 1.00 0.00 H new ATOM 0 HA MET A 17 7.337 23.979 4.541 1.00 0.00 H new ATOM 0 HB2 MET A 17 9.369 21.903 3.760 1.00 0.00 H new ATOM 0 HB3 MET A 17 9.908 23.269 4.715 1.00 0.00 H new ATOM 0 HG2 MET A 17 7.717 22.580 6.150 1.00 0.00 H new ATOM 0 HG3 MET A 17 8.104 21.015 5.463 1.00 0.00 H new ATOM 0 HE1 MET A 17 9.958 22.865 9.076 1.00 0.00 H new ATOM 0 HE2 MET A 17 9.217 23.902 7.833 1.00 0.00 H new ATOM 0 HE3 MET A 17 8.270 22.594 8.582 1.00 0.00 H new ATOM 269 N LYS A 18 8.303 24.898 1.787 1.00 0.00 N ATOM 270 CA LYS A 18 8.886 25.957 0.972 1.00 0.00 C ATOM 271 C LYS A 18 8.239 27.303 1.286 1.00 0.00 C ATOM 272 O LYS A 18 7.028 27.469 1.139 1.00 0.00 O ATOM 273 CB LYS A 18 8.721 25.634 -0.514 1.00 0.00 C ATOM 274 CG LYS A 18 9.494 24.404 -0.959 1.00 0.00 C ATOM 275 CD LYS A 18 10.980 24.546 -0.675 1.00 0.00 C ATOM 276 CE LYS A 18 11.803 23.587 -1.521 1.00 0.00 C ATOM 277 NZ LYS A 18 13.254 23.918 -1.482 1.00 0.00 N ATOM 0 H LYS A 18 7.593 24.342 1.311 1.00 0.00 H new ATOM 0 HA LYS A 18 9.948 26.020 1.208 1.00 0.00 H new ATOM 0 HB2 LYS A 18 7.663 25.485 -0.730 1.00 0.00 H new ATOM 0 HB3 LYS A 18 9.049 26.491 -1.102 1.00 0.00 H new ATOM 0 HG2 LYS A 18 9.107 23.524 -0.445 1.00 0.00 H new ATOM 0 HG3 LYS A 18 9.340 24.243 -2.026 1.00 0.00 H new ATOM 0 HD2 LYS A 18 11.294 25.571 -0.875 1.00 0.00 H new ATOM 0 HD3 LYS A 18 11.170 24.355 0.381 1.00 0.00 H new ATOM 0 HE2 LYS A 18 11.653 22.568 -1.164 1.00 0.00 H new ATOM 0 HE3 LYS A 18 11.451 23.619 -2.552 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 13.780 23.241 -2.071 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 13.400 24.881 -1.846 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 13.596 23.863 -0.502 1.00 0.00 H new ATOM 291 N ARG A 19 9.054 28.260 1.716 1.00 0.00 N ATOM 292 CA ARG A 19 8.560 29.590 2.050 1.00 0.00 C ATOM 293 C ARG A 19 8.632 30.517 0.840 1.00 0.00 C ATOM 294 O ARG A 19 9.077 31.660 0.947 1.00 0.00 O ATOM 295 CB ARG A 19 9.368 30.181 3.207 1.00 0.00 C ATOM 296 CG ARG A 19 8.534 31.005 4.175 1.00 0.00 C ATOM 297 CD ARG A 19 9.350 31.443 5.381 1.00 0.00 C ATOM 298 NE ARG A 19 10.598 32.094 4.990 1.00 0.00 N ATOM 299 CZ ARG A 19 10.673 33.358 4.590 1.00 0.00 C ATOM 300 NH1 ARG A 19 9.579 34.104 4.528 1.00 0.00 N ATOM 301 NH2 ARG A 19 11.845 33.879 4.250 1.00 0.00 N ATOM 0 H ARG A 19 10.059 28.139 1.841 1.00 0.00 H new ATOM 0 HA ARG A 19 7.517 29.497 2.353 1.00 0.00 H new ATOM 0 HB2 ARG A 19 9.849 29.370 3.754 1.00 0.00 H new ATOM 0 HB3 ARG A 19 10.163 30.807 2.801 1.00 0.00 H new ATOM 0 HG2 ARG A 19 8.141 31.883 3.662 1.00 0.00 H new ATOM 0 HG3 ARG A 19 7.677 30.420 4.508 1.00 0.00 H new ATOM 0 HD2 ARG A 19 8.759 32.128 5.989 1.00 0.00 H new ATOM 0 HD3 ARG A 19 9.573 30.576 6.002 1.00 0.00 H new ATOM 0 HE ARG A 19 11.459 31.548 5.026 1.00 0.00 H new ATOM 0 HH11 ARG A 19 8.676 33.707 4.788 1.00 0.00 H new ATOM 0 HH12 ARG A 19 9.640 35.075 4.220 1.00 0.00 H new ATOM 0 HH21 ARG A 19 12.689 33.308 4.296 1.00 0.00 H new ATOM 0 HH22 ARG A 19 11.902 34.850 3.943 1.00 0.00 H new ATOM 315 N TRP A 20 8.192 30.017 -0.308 1.00 0.00 N ATOM 316 CA TRP A 20 8.206 30.800 -1.539 1.00 0.00 C ATOM 317 C TRP A 20 6.811 31.319 -1.870 1.00 0.00 C ATOM 318 O TRP A 20 6.583 32.528 -1.916 1.00 0.00 O ATOM 319 CB TRP A 20 8.739 29.957 -2.698 1.00 0.00 C ATOM 320 CG TRP A 20 10.174 29.557 -2.531 1.00 0.00 C ATOM 321 CD1 TRP A 20 10.678 28.288 -2.548 1.00 0.00 C ATOM 322 CD2 TRP A 20 11.288 30.431 -2.321 1.00 0.00 C ATOM 323 NE1 TRP A 20 12.039 28.320 -2.361 1.00 0.00 N ATOM 324 CE2 TRP A 20 12.438 29.623 -2.220 1.00 0.00 C ATOM 325 CE3 TRP A 20 11.427 31.817 -2.211 1.00 0.00 C ATOM 326 CZ2 TRP A 20 13.707 30.158 -2.012 1.00 0.00 C ATOM 327 CZ3 TRP A 20 12.687 32.346 -2.004 1.00 0.00 C ATOM 328 CH2 TRP A 20 13.813 31.518 -1.908 1.00 0.00 C ATOM 0 H TRP A 20 7.821 29.073 -0.413 1.00 0.00 H new ATOM 0 HA TRP A 20 8.865 31.655 -1.389 1.00 0.00 H new ATOM 0 HB2 TRP A 20 8.128 29.060 -2.796 1.00 0.00 H new ATOM 0 HB3 TRP A 20 8.631 30.519 -3.626 1.00 0.00 H new ATOM 0 HD1 TRP A 20 10.093 27.391 -2.688 1.00 0.00 H new ATOM 0 HE1 TRP A 20 12.653 27.506 -2.332 1.00 0.00 H new ATOM 0 HE3 TRP A 20 10.565 32.463 -2.286 1.00 0.00 H new ATOM 0 HZ2 TRP A 20 14.576 29.522 -1.936 1.00 0.00 H new ATOM 0 HZ3 TRP A 20 12.806 33.416 -1.915 1.00 0.00 H new ATOM 0 HH2 TRP A 20 14.784 31.962 -1.749 1.00 0.00 H new ATOM 339 N SER A 21 5.881 30.398 -2.100 1.00 0.00 N ATOM 340 CA SER A 21 4.508 30.763 -2.430 1.00 0.00 C ATOM 341 C SER A 21 3.634 29.521 -2.568 1.00 0.00 C ATOM 342 O SER A 21 4.100 28.462 -2.992 1.00 0.00 O ATOM 343 CB SER A 21 4.471 31.574 -3.727 1.00 0.00 C ATOM 344 OG SER A 21 5.078 30.862 -4.791 1.00 0.00 O ATOM 0 H SER A 21 6.053 29.393 -2.064 1.00 0.00 H new ATOM 0 HA SER A 21 4.115 31.374 -1.617 1.00 0.00 H new ATOM 0 HB2 SER A 21 3.438 31.807 -3.984 1.00 0.00 H new ATOM 0 HB3 SER A 21 4.985 32.524 -3.581 1.00 0.00 H new ATOM 0 HG SER A 21 5.040 31.401 -5.609 1.00 0.00 H new ATOM 350 N THR A 22 2.362 29.657 -2.207 1.00 0.00 N ATOM 351 CA THR A 22 1.421 28.547 -2.290 1.00 0.00 C ATOM 352 C THR A 22 1.440 27.912 -3.675 1.00 0.00 C ATOM 353 O THR A 22 1.326 26.694 -3.811 1.00 0.00 O ATOM 354 CB THR A 22 -0.015 29.003 -1.967 1.00 0.00 C ATOM 355 OG1 THR A 22 -0.921 27.902 -2.103 1.00 0.00 O ATOM 356 CG2 THR A 22 -0.443 30.135 -2.888 1.00 0.00 C ATOM 0 H THR A 22 1.960 30.525 -1.854 1.00 0.00 H new ATOM 0 HA THR A 22 1.736 27.810 -1.551 1.00 0.00 H new ATOM 0 HB THR A 22 -0.035 29.365 -0.939 1.00 0.00 H new ATOM 0 HG1 THR A 22 -1.831 28.200 -1.895 1.00 0.00 H new ATOM 0 HG21 THR A 22 -1.460 30.440 -2.641 1.00 0.00 H new ATOM 0 HG22 THR A 22 0.231 30.982 -2.761 1.00 0.00 H new ATOM 0 HG23 THR A 22 -0.407 29.795 -3.923 1.00 0.00 H new ATOM 364 N GLU A 23 1.587 28.744 -4.701 1.00 0.00 N ATOM 365 CA GLU A 23 1.623 28.262 -6.077 1.00 0.00 C ATOM 366 C GLU A 23 2.825 27.349 -6.302 1.00 0.00 C ATOM 367 O GLU A 23 2.709 26.296 -6.928 1.00 0.00 O ATOM 368 CB GLU A 23 1.673 29.439 -7.053 1.00 0.00 C ATOM 369 CG GLU A 23 0.361 30.198 -7.159 1.00 0.00 C ATOM 370 CD GLU A 23 0.387 31.260 -8.241 1.00 0.00 C ATOM 371 OE1 GLU A 23 1.183 32.214 -8.118 1.00 0.00 O ATOM 372 OE2 GLU A 23 -0.389 31.136 -9.212 1.00 0.00 O ATOM 0 H GLU A 23 1.683 29.755 -4.606 1.00 0.00 H new ATOM 0 HA GLU A 23 0.714 27.689 -6.258 1.00 0.00 H new ATOM 0 HB2 GLU A 23 2.457 30.128 -6.739 1.00 0.00 H new ATOM 0 HB3 GLU A 23 1.950 29.070 -8.040 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -0.446 29.495 -7.365 1.00 0.00 H new ATOM 0 HG3 GLU A 23 0.138 30.667 -6.200 1.00 0.00 H new ATOM 379 N MET A 24 3.979 27.762 -5.788 1.00 0.00 N ATOM 380 CA MET A 24 5.203 26.983 -5.933 1.00 0.00 C ATOM 381 C MET A 24 5.093 25.655 -5.192 1.00 0.00 C ATOM 382 O MET A 24 5.635 24.640 -5.632 1.00 0.00 O ATOM 383 CB MET A 24 6.403 27.775 -5.410 1.00 0.00 C ATOM 384 CG MET A 24 6.942 28.790 -6.405 1.00 0.00 C ATOM 385 SD MET A 24 8.032 28.046 -7.634 1.00 0.00 S ATOM 386 CE MET A 24 8.238 29.410 -8.775 1.00 0.00 C ATOM 0 H MET A 24 4.092 28.632 -5.267 1.00 0.00 H new ATOM 0 HA MET A 24 5.349 26.776 -6.993 1.00 0.00 H new ATOM 0 HB2 MET A 24 6.115 28.293 -4.495 1.00 0.00 H new ATOM 0 HB3 MET A 24 7.199 27.080 -5.145 1.00 0.00 H new ATOM 0 HG2 MET A 24 6.108 29.275 -6.911 1.00 0.00 H new ATOM 0 HG3 MET A 24 7.484 29.568 -5.867 1.00 0.00 H new ATOM 0 HE1 MET A 24 8.890 29.104 -9.594 1.00 0.00 H new ATOM 0 HE2 MET A 24 7.266 29.701 -9.174 1.00 0.00 H new ATOM 0 HE3 MET A 24 8.684 30.257 -8.253 1.00 0.00 H new ATOM 396 N VAL A 25 4.390 25.668 -4.064 1.00 0.00 N ATOM 397 CA VAL A 25 4.208 24.464 -3.262 1.00 0.00 C ATOM 398 C VAL A 25 3.441 23.398 -4.038 1.00 0.00 C ATOM 399 O VAL A 25 3.888 22.256 -4.152 1.00 0.00 O ATOM 400 CB VAL A 25 3.457 24.769 -1.953 1.00 0.00 C ATOM 401 CG1 VAL A 25 3.327 23.513 -1.105 1.00 0.00 C ATOM 402 CG2 VAL A 25 4.163 25.873 -1.180 1.00 0.00 C ATOM 0 H VAL A 25 3.937 26.499 -3.685 1.00 0.00 H new ATOM 0 HA VAL A 25 5.203 24.090 -3.022 1.00 0.00 H new ATOM 0 HB VAL A 25 2.454 25.114 -2.202 1.00 0.00 H new ATOM 0 HG11 VAL A 25 2.793 23.749 -0.184 1.00 0.00 H new ATOM 0 HG12 VAL A 25 2.775 22.755 -1.660 1.00 0.00 H new ATOM 0 HG13 VAL A 25 4.320 23.134 -0.862 1.00 0.00 H new ATOM 0 HG21 VAL A 25 3.619 26.076 -0.257 1.00 0.00 H new ATOM 0 HG22 VAL A 25 5.178 25.557 -0.941 1.00 0.00 H new ATOM 0 HG23 VAL A 25 4.198 26.777 -1.787 1.00 0.00 H new ATOM 412 N HIS A 26 2.284 23.779 -4.571 1.00 0.00 N ATOM 413 CA HIS A 26 1.456 22.857 -5.339 1.00 0.00 C ATOM 414 C HIS A 26 2.215 22.328 -6.553 1.00 0.00 C ATOM 415 O HIS A 26 2.250 21.122 -6.798 1.00 0.00 O ATOM 416 CB HIS A 26 0.169 23.548 -5.790 1.00 0.00 C ATOM 417 CG HIS A 26 -0.926 23.498 -4.769 1.00 0.00 C ATOM 418 ND1 HIS A 26 -2.110 24.192 -4.901 1.00 0.00 N ATOM 419 CD2 HIS A 26 -1.013 22.829 -3.596 1.00 0.00 C ATOM 420 CE1 HIS A 26 -2.877 23.954 -3.852 1.00 0.00 C ATOM 421 NE2 HIS A 26 -2.234 23.130 -3.045 1.00 0.00 N ATOM 0 H HIS A 26 1.899 24.720 -4.485 1.00 0.00 H new ATOM 0 HA HIS A 26 1.201 22.015 -4.696 1.00 0.00 H new ATOM 0 HB2 HIS A 26 0.388 24.590 -6.025 1.00 0.00 H new ATOM 0 HB3 HIS A 26 -0.182 23.081 -6.710 1.00 0.00 H new ATOM 0 HD2 HIS A 26 -0.262 22.179 -3.172 1.00 0.00 H new ATOM 0 HE1 HIS A 26 -3.862 24.364 -3.683 1.00 0.00 H new ATOM 0 HE2 HIS A 26 -2.587 22.775 -2.156 1.00 0.00 H new ATOM 429 N ARG A 27 2.820 23.238 -7.309 1.00 0.00 N ATOM 430 CA ARG A 27 3.576 22.863 -8.498 1.00 0.00 C ATOM 431 C ARG A 27 4.712 21.909 -8.142 1.00 0.00 C ATOM 432 O ARG A 27 5.006 20.971 -8.884 1.00 0.00 O ATOM 433 CB ARG A 27 4.138 24.109 -9.185 1.00 0.00 C ATOM 434 CG ARG A 27 5.123 23.798 -10.300 1.00 0.00 C ATOM 435 CD ARG A 27 5.695 25.068 -10.909 1.00 0.00 C ATOM 436 NE ARG A 27 4.847 25.594 -11.976 1.00 0.00 N ATOM 437 CZ ARG A 27 5.268 26.462 -12.889 1.00 0.00 C ATOM 438 NH1 ARG A 27 6.519 26.900 -12.865 1.00 0.00 N ATOM 439 NH2 ARG A 27 4.437 26.894 -13.829 1.00 0.00 N ATOM 0 H ARG A 27 2.801 24.240 -7.119 1.00 0.00 H new ATOM 0 HA ARG A 27 2.898 22.353 -9.183 1.00 0.00 H new ATOM 0 HB2 ARG A 27 3.312 24.692 -9.593 1.00 0.00 H new ATOM 0 HB3 ARG A 27 4.631 24.733 -8.440 1.00 0.00 H new ATOM 0 HG2 ARG A 27 5.934 23.183 -9.909 1.00 0.00 H new ATOM 0 HG3 ARG A 27 4.625 23.214 -11.074 1.00 0.00 H new ATOM 0 HD2 ARG A 27 5.809 25.823 -10.131 1.00 0.00 H new ATOM 0 HD3 ARG A 27 6.690 24.864 -11.304 1.00 0.00 H new ATOM 0 HE ARG A 27 3.879 25.277 -12.022 1.00 0.00 H new ATOM 0 HH11 ARG A 27 7.161 26.570 -12.144 1.00 0.00 H new ATOM 0 HH12 ARG A 27 6.840 27.567 -13.567 1.00 0.00 H new ATOM 0 HH21 ARG A 27 3.474 26.560 -13.851 1.00 0.00 H new ATOM 0 HH22 ARG A 27 4.762 27.561 -14.530 1.00 0.00 H new ATOM 453 N CYS A 28 5.348 22.155 -7.001 1.00 0.00 N ATOM 454 CA CYS A 28 6.451 21.318 -6.544 1.00 0.00 C ATOM 455 C CYS A 28 5.987 19.881 -6.321 1.00 0.00 C ATOM 456 O CYS A 28 6.580 18.939 -6.846 1.00 0.00 O ATOM 457 CB CYS A 28 7.044 21.880 -5.251 1.00 0.00 C ATOM 458 SG CYS A 28 8.563 21.039 -4.702 1.00 0.00 S ATOM 0 H CYS A 28 5.118 22.928 -6.376 1.00 0.00 H new ATOM 0 HA CYS A 28 7.219 21.318 -7.318 1.00 0.00 H new ATOM 0 HB2 CYS A 28 7.259 22.939 -5.393 1.00 0.00 H new ATOM 0 HB3 CYS A 28 6.297 21.810 -4.461 1.00 0.00 H new ATOM 463 N GLU A 29 4.923 19.723 -5.539 1.00 0.00 N ATOM 464 CA GLU A 29 4.382 18.401 -5.245 1.00 0.00 C ATOM 465 C GLU A 29 4.020 17.663 -6.531 1.00 0.00 C ATOM 466 O GLU A 29 4.417 16.516 -6.735 1.00 0.00 O ATOM 467 CB GLU A 29 3.149 18.519 -4.347 1.00 0.00 C ATOM 468 CG GLU A 29 3.462 19.023 -2.948 1.00 0.00 C ATOM 469 CD GLU A 29 2.460 18.541 -1.917 1.00 0.00 C ATOM 470 OE1 GLU A 29 2.158 17.329 -1.903 1.00 0.00 O ATOM 471 OE2 GLU A 29 1.978 19.376 -1.123 1.00 0.00 O ATOM 0 H GLU A 29 4.419 20.493 -5.098 1.00 0.00 H new ATOM 0 HA GLU A 29 5.150 17.830 -4.723 1.00 0.00 H new ATOM 0 HB2 GLU A 29 2.432 19.193 -4.815 1.00 0.00 H new ATOM 0 HB3 GLU A 29 2.668 17.543 -4.274 1.00 0.00 H new ATOM 0 HG2 GLU A 29 4.460 18.692 -2.661 1.00 0.00 H new ATOM 0 HG3 GLU A 29 3.477 20.113 -2.953 1.00 0.00 H new ATOM 478 N LYS A 30 3.261 18.329 -7.394 1.00 0.00 N ATOM 479 CA LYS A 30 2.845 17.739 -8.661 1.00 0.00 C ATOM 480 C LYS A 30 4.052 17.255 -9.458 1.00 0.00 C ATOM 481 O LYS A 30 3.983 16.242 -10.155 1.00 0.00 O ATOM 482 CB LYS A 30 2.052 18.757 -9.485 1.00 0.00 C ATOM 483 CG LYS A 30 0.699 19.102 -8.886 1.00 0.00 C ATOM 484 CD LYS A 30 -0.296 19.515 -9.958 1.00 0.00 C ATOM 485 CE LYS A 30 -0.150 20.986 -10.317 1.00 0.00 C ATOM 486 NZ LYS A 30 -0.858 21.321 -11.583 1.00 0.00 N ATOM 0 H LYS A 30 2.921 19.278 -7.239 1.00 0.00 H new ATOM 0 HA LYS A 30 2.208 16.882 -8.442 1.00 0.00 H new ATOM 0 HB2 LYS A 30 2.640 19.670 -9.583 1.00 0.00 H new ATOM 0 HB3 LYS A 30 1.905 18.363 -10.491 1.00 0.00 H new ATOM 0 HG2 LYS A 30 0.311 18.242 -8.341 1.00 0.00 H new ATOM 0 HG3 LYS A 30 0.815 19.911 -8.165 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -0.146 18.905 -10.849 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -1.310 19.324 -9.608 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -0.546 21.598 -9.507 1.00 0.00 H new ATOM 0 HE3 LYS A 30 0.907 21.232 -10.416 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -0.734 22.332 -11.793 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -0.464 20.755 -12.361 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -1.871 21.110 -11.480 1.00 0.00 H new ATOM 500 N LYS A 31 5.158 17.984 -9.351 1.00 0.00 N ATOM 501 CA LYS A 31 6.381 17.628 -10.060 1.00 0.00 C ATOM 502 C LYS A 31 6.990 16.352 -9.488 1.00 0.00 C ATOM 503 O LYS A 31 7.287 15.410 -10.224 1.00 0.00 O ATOM 504 CB LYS A 31 7.395 18.771 -9.975 1.00 0.00 C ATOM 505 CG LYS A 31 7.172 19.860 -11.011 1.00 0.00 C ATOM 506 CD LYS A 31 7.693 19.446 -12.377 1.00 0.00 C ATOM 507 CE LYS A 31 9.190 19.689 -12.499 1.00 0.00 C ATOM 508 NZ LYS A 31 9.665 19.527 -13.901 1.00 0.00 N ATOM 0 H LYS A 31 5.232 18.826 -8.779 1.00 0.00 H new ATOM 0 HA LYS A 31 6.127 17.452 -11.105 1.00 0.00 H new ATOM 0 HB2 LYS A 31 7.349 19.213 -8.980 1.00 0.00 H new ATOM 0 HB3 LYS A 31 8.399 18.365 -10.097 1.00 0.00 H new ATOM 0 HG2 LYS A 31 6.108 20.086 -11.080 1.00 0.00 H new ATOM 0 HG3 LYS A 31 7.672 20.775 -10.692 1.00 0.00 H new ATOM 0 HD2 LYS A 31 7.480 18.390 -12.544 1.00 0.00 H new ATOM 0 HD3 LYS A 31 7.168 20.004 -13.152 1.00 0.00 H new ATOM 0 HE2 LYS A 31 9.424 20.695 -12.150 1.00 0.00 H new ATOM 0 HE3 LYS A 31 9.725 18.994 -11.852 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 10.690 19.701 -13.943 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 9.464 18.560 -14.226 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 9.173 20.207 -14.515 1.00 0.00 H new ATOM 522 N CYS A 32 7.171 16.326 -8.172 1.00 0.00 N ATOM 523 CA CYS A 32 7.742 15.164 -7.501 1.00 0.00 C ATOM 524 C CYS A 32 6.910 13.915 -7.774 1.00 0.00 C ATOM 525 O CYS A 32 7.419 12.796 -7.726 1.00 0.00 O ATOM 526 CB CYS A 32 7.831 15.412 -5.994 1.00 0.00 C ATOM 527 SG CYS A 32 9.179 16.535 -5.503 1.00 0.00 S ATOM 0 H CYS A 32 6.930 17.097 -7.549 1.00 0.00 H new ATOM 0 HA CYS A 32 8.745 15.004 -7.896 1.00 0.00 H new ATOM 0 HB2 CYS A 32 6.884 15.826 -5.648 1.00 0.00 H new ATOM 0 HB3 CYS A 32 7.966 14.457 -5.487 1.00 0.00 H new ATOM 532 N GLU A 33 5.628 14.115 -8.061 1.00 0.00 N ATOM 533 CA GLU A 33 4.725 13.005 -8.341 1.00 0.00 C ATOM 534 C GLU A 33 4.974 12.441 -9.738 1.00 0.00 C ATOM 535 O GLU A 33 5.118 11.232 -9.913 1.00 0.00 O ATOM 536 CB GLU A 33 3.269 13.457 -8.214 1.00 0.00 C ATOM 537 CG GLU A 33 2.335 12.790 -9.209 1.00 0.00 C ATOM 538 CD GLU A 33 2.323 11.279 -9.077 1.00 0.00 C ATOM 539 OE1 GLU A 33 2.362 10.783 -7.931 1.00 0.00 O ATOM 540 OE2 GLU A 33 2.275 10.593 -10.119 1.00 0.00 O ATOM 0 H GLU A 33 5.191 15.036 -8.106 1.00 0.00 H new ATOM 0 HA GLU A 33 4.918 12.220 -7.610 1.00 0.00 H new ATOM 0 HB2 GLU A 33 2.919 13.247 -7.203 1.00 0.00 H new ATOM 0 HB3 GLU A 33 3.220 14.537 -8.350 1.00 0.00 H new ATOM 0 HG2 GLU A 33 1.324 13.171 -9.065 1.00 0.00 H new ATOM 0 HG3 GLU A 33 2.636 13.060 -10.221 1.00 0.00 H new ATOM 547 N GLU A 34 5.022 13.328 -10.727 1.00 0.00 N ATOM 548 CA GLU A 34 5.250 12.918 -12.108 1.00 0.00 C ATOM 549 C GLU A 34 6.670 12.389 -12.290 1.00 0.00 C ATOM 550 O GLU A 34 6.894 11.410 -13.003 1.00 0.00 O ATOM 551 CB GLU A 34 5.006 14.092 -13.059 1.00 0.00 C ATOM 552 CG GLU A 34 5.820 15.329 -12.720 1.00 0.00 C ATOM 553 CD GLU A 34 5.564 16.477 -13.677 1.00 0.00 C ATOM 554 OE1 GLU A 34 4.452 17.043 -13.640 1.00 0.00 O ATOM 555 OE2 GLU A 34 6.475 16.808 -14.465 1.00 0.00 O ATOM 0 H GLU A 34 4.906 14.333 -10.598 1.00 0.00 H new ATOM 0 HA GLU A 34 4.549 12.117 -12.343 1.00 0.00 H new ATOM 0 HB2 GLU A 34 5.242 13.780 -14.076 1.00 0.00 H new ATOM 0 HB3 GLU A 34 3.947 14.348 -13.042 1.00 0.00 H new ATOM 0 HG2 GLU A 34 5.584 15.648 -11.705 1.00 0.00 H new ATOM 0 HG3 GLU A 34 6.880 15.077 -12.736 1.00 0.00 H new ATOM 562 N LYS A 35 7.627 13.043 -11.641 1.00 0.00 N ATOM 563 CA LYS A 35 9.025 12.640 -11.729 1.00 0.00 C ATOM 564 C LYS A 35 9.247 11.293 -11.048 1.00 0.00 C ATOM 565 O LYS A 35 10.269 10.640 -11.260 1.00 0.00 O ATOM 566 CB LYS A 35 9.925 13.701 -11.090 1.00 0.00 C ATOM 567 CG LYS A 35 11.016 14.211 -12.015 1.00 0.00 C ATOM 568 CD LYS A 35 10.499 15.300 -12.940 1.00 0.00 C ATOM 569 CE LYS A 35 9.775 14.714 -14.142 1.00 0.00 C ATOM 570 NZ LYS A 35 9.501 15.745 -15.181 1.00 0.00 N ATOM 0 H LYS A 35 7.459 13.856 -11.048 1.00 0.00 H new ATOM 0 HA LYS A 35 9.283 12.541 -12.784 1.00 0.00 H new ATOM 0 HB2 LYS A 35 9.310 14.542 -10.769 1.00 0.00 H new ATOM 0 HB3 LYS A 35 10.385 13.283 -10.195 1.00 0.00 H new ATOM 0 HG2 LYS A 35 11.845 14.599 -11.423 1.00 0.00 H new ATOM 0 HG3 LYS A 35 11.407 13.384 -12.608 1.00 0.00 H new ATOM 0 HD2 LYS A 35 9.823 15.955 -12.390 1.00 0.00 H new ATOM 0 HD3 LYS A 35 11.332 15.915 -13.280 1.00 0.00 H new ATOM 0 HE2 LYS A 35 10.377 13.914 -14.574 1.00 0.00 H new ATOM 0 HE3 LYS A 35 8.835 14.267 -13.818 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 9.546 15.308 -16.124 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 8.554 16.147 -15.030 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 10.212 16.501 -15.116 1.00 0.00 H new ATOM 584 N PHE A 36 8.283 10.882 -10.232 1.00 0.00 N ATOM 585 CA PHE A 36 8.372 9.612 -9.521 1.00 0.00 C ATOM 586 C PHE A 36 8.109 8.442 -10.465 1.00 0.00 C ATOM 587 O PHE A 36 8.595 7.333 -10.245 1.00 0.00 O ATOM 588 CB PHE A 36 7.374 9.581 -8.362 1.00 0.00 C ATOM 589 CG PHE A 36 7.960 9.057 -7.081 1.00 0.00 C ATOM 590 CD1 PHE A 36 8.722 9.877 -6.266 1.00 0.00 C ATOM 591 CD2 PHE A 36 7.749 7.743 -6.695 1.00 0.00 C ATOM 592 CE1 PHE A 36 9.262 9.398 -5.087 1.00 0.00 C ATOM 593 CE2 PHE A 36 8.286 7.258 -5.517 1.00 0.00 C ATOM 594 CZ PHE A 36 9.044 8.087 -4.713 1.00 0.00 C ATOM 0 H PHE A 36 7.430 11.410 -10.046 1.00 0.00 H new ATOM 0 HA PHE A 36 9.382 9.516 -9.123 1.00 0.00 H new ATOM 0 HB2 PHE A 36 6.994 10.588 -8.193 1.00 0.00 H new ATOM 0 HB3 PHE A 36 6.522 8.962 -8.643 1.00 0.00 H new ATOM 0 HD1 PHE A 36 8.897 10.903 -6.555 1.00 0.00 H new ATOM 0 HD2 PHE A 36 7.159 7.091 -7.321 1.00 0.00 H new ATOM 0 HE1 PHE A 36 9.853 10.048 -4.460 1.00 0.00 H new ATOM 0 HE2 PHE A 36 8.113 6.232 -5.226 1.00 0.00 H new ATOM 0 HZ PHE A 36 9.466 7.710 -3.793 1.00 0.00 H new ATOM 604 N GLU A 37 7.336 8.699 -11.515 1.00 0.00 N ATOM 605 CA GLU A 37 7.006 7.666 -12.491 1.00 0.00 C ATOM 606 C GLU A 37 8.253 7.212 -13.245 1.00 0.00 C ATOM 607 O GLU A 37 8.770 7.931 -14.100 1.00 0.00 O ATOM 608 CB GLU A 37 5.959 8.184 -13.480 1.00 0.00 C ATOM 609 CG GLU A 37 4.617 8.492 -12.839 1.00 0.00 C ATOM 610 CD GLU A 37 4.120 7.366 -11.954 1.00 0.00 C ATOM 611 OE1 GLU A 37 4.401 6.192 -12.272 1.00 0.00 O ATOM 612 OE2 GLU A 37 3.451 7.660 -10.941 1.00 0.00 O ATOM 0 H GLU A 37 6.927 9.612 -11.712 1.00 0.00 H new ATOM 0 HA GLU A 37 6.596 6.811 -11.953 1.00 0.00 H new ATOM 0 HB2 GLU A 37 6.339 9.086 -13.959 1.00 0.00 H new ATOM 0 HB3 GLU A 37 5.815 7.442 -14.266 1.00 0.00 H new ATOM 0 HG2 GLU A 37 4.702 9.403 -12.247 1.00 0.00 H new ATOM 0 HG3 GLU A 37 3.882 8.687 -13.620 1.00 0.00 H new ATOM 619 N ARG A 38 8.730 6.015 -12.920 1.00 0.00 N ATOM 620 CA ARG A 38 9.917 5.465 -13.564 1.00 0.00 C ATOM 621 C ARG A 38 9.588 4.953 -14.963 1.00 0.00 C ATOM 622 O ARG A 38 8.638 4.193 -15.149 1.00 0.00 O ATOM 623 CB ARG A 38 10.502 4.332 -12.719 1.00 0.00 C ATOM 624 CG ARG A 38 11.273 4.816 -11.501 1.00 0.00 C ATOM 625 CD ARG A 38 12.716 5.144 -11.850 1.00 0.00 C ATOM 626 NE ARG A 38 13.525 3.940 -12.020 1.00 0.00 N ATOM 627 CZ ARG A 38 14.850 3.953 -12.124 1.00 0.00 C ATOM 628 NH1 ARG A 38 15.510 5.101 -12.076 1.00 0.00 N ATOM 629 NH2 ARG A 38 15.515 2.815 -12.277 1.00 0.00 N ATOM 0 H ARG A 38 8.313 5.408 -12.215 1.00 0.00 H new ATOM 0 HA ARG A 38 10.655 6.262 -13.652 1.00 0.00 H new ATOM 0 HB2 ARG A 38 9.693 3.680 -12.391 1.00 0.00 H new ATOM 0 HB3 ARG A 38 11.164 3.730 -13.342 1.00 0.00 H new ATOM 0 HG2 ARG A 38 10.787 5.700 -11.089 1.00 0.00 H new ATOM 0 HG3 ARG A 38 11.250 4.050 -10.726 1.00 0.00 H new ATOM 0 HD2 ARG A 38 12.742 5.731 -12.768 1.00 0.00 H new ATOM 0 HD3 ARG A 38 13.148 5.763 -11.063 1.00 0.00 H new ATOM 0 HE ARG A 38 13.047 3.040 -12.061 1.00 0.00 H new ATOM 0 HH11 ARG A 38 15.001 5.977 -11.959 1.00 0.00 H new ATOM 0 HH12 ARG A 38 16.527 5.108 -12.156 1.00 0.00 H new ATOM 0 HH21 ARG A 38 15.009 1.930 -12.315 1.00 0.00 H new ATOM 0 HH22 ARG A 38 16.532 2.825 -12.357 1.00 0.00 H new ATOM 643 N GLN A 39 10.381 5.375 -15.943 1.00 0.00 N ATOM 644 CA GLN A 39 10.173 4.960 -17.325 1.00 0.00 C ATOM 645 C GLN A 39 11.005 3.725 -17.654 1.00 0.00 C ATOM 646 O GLN A 39 12.189 3.658 -17.326 1.00 0.00 O ATOM 647 CB GLN A 39 10.530 6.099 -18.281 1.00 0.00 C ATOM 648 CG GLN A 39 9.496 6.324 -19.373 1.00 0.00 C ATOM 649 CD GLN A 39 9.935 7.361 -20.388 1.00 0.00 C ATOM 650 OE1 GLN A 39 10.733 8.248 -20.081 1.00 0.00 O ATOM 651 NE2 GLN A 39 9.416 7.255 -21.605 1.00 0.00 N ATOM 0 H GLN A 39 11.173 6.003 -15.805 1.00 0.00 H new ATOM 0 HA GLN A 39 9.119 4.709 -17.447 1.00 0.00 H new ATOM 0 HB2 GLN A 39 10.648 7.019 -17.709 1.00 0.00 H new ATOM 0 HB3 GLN A 39 11.494 5.886 -18.743 1.00 0.00 H new ATOM 0 HG2 GLN A 39 9.302 5.381 -19.884 1.00 0.00 H new ATOM 0 HG3 GLN A 39 8.557 6.640 -18.919 1.00 0.00 H new ATOM 0 HE21 GLN A 39 8.758 6.504 -21.815 1.00 0.00 H new ATOM 0 HE22 GLN A 39 9.675 7.924 -22.330 1.00 0.00 H new ATOM 660 N GLN A 40 10.377 2.749 -18.303 1.00 0.00 N ATOM 661 CA GLN A 40 11.060 1.516 -18.674 1.00 0.00 C ATOM 662 C GLN A 40 11.947 1.732 -19.896 1.00 0.00 C ATOM 663 O GLN A 40 11.700 2.628 -20.704 1.00 0.00 O ATOM 664 CB GLN A 40 10.043 0.410 -18.957 1.00 0.00 C ATOM 665 CG GLN A 40 9.328 0.567 -20.289 1.00 0.00 C ATOM 666 CD GLN A 40 8.000 -0.164 -20.329 1.00 0.00 C ATOM 667 OE1 GLN A 40 7.583 -0.771 -19.342 1.00 0.00 O ATOM 668 NE2 GLN A 40 7.328 -0.110 -21.473 1.00 0.00 N ATOM 0 H GLN A 40 9.397 2.789 -18.582 1.00 0.00 H new ATOM 0 HA GLN A 40 11.691 1.214 -17.838 1.00 0.00 H new ATOM 0 HB2 GLN A 40 10.552 -0.554 -18.939 1.00 0.00 H new ATOM 0 HB3 GLN A 40 9.303 0.395 -18.157 1.00 0.00 H new ATOM 0 HG2 GLN A 40 9.161 1.626 -20.485 1.00 0.00 H new ATOM 0 HG3 GLN A 40 9.969 0.192 -21.087 1.00 0.00 H new ATOM 0 HE21 GLN A 40 7.711 0.405 -22.266 1.00 0.00 H new ATOM 0 HE22 GLN A 40 6.429 -0.583 -21.559 1.00 0.00 H new ATOM 677 N ARG A 41 12.980 0.907 -20.025 1.00 0.00 N ATOM 678 CA ARG A 41 13.905 1.009 -21.148 1.00 0.00 C ATOM 679 C ARG A 41 14.632 2.350 -21.133 1.00 0.00 C ATOM 680 O ARG A 41 15.225 2.757 -22.132 1.00 0.00 O ATOM 681 CB ARG A 41 13.155 0.838 -22.470 1.00 0.00 C ATOM 682 CG ARG A 41 13.823 -0.137 -23.427 1.00 0.00 C ATOM 683 CD ARG A 41 13.501 -1.579 -23.067 1.00 0.00 C ATOM 684 NE ARG A 41 14.341 -2.072 -21.979 1.00 0.00 N ATOM 685 CZ ARG A 41 15.610 -2.433 -22.136 1.00 0.00 C ATOM 686 NH1 ARG A 41 16.182 -2.354 -23.329 1.00 0.00 N ATOM 687 NH2 ARG A 41 16.310 -2.871 -21.097 1.00 0.00 N ATOM 0 H ARG A 41 13.198 0.160 -19.366 1.00 0.00 H new ATOM 0 HA ARG A 41 14.644 0.214 -21.052 1.00 0.00 H new ATOM 0 HB2 ARG A 41 12.142 0.493 -22.262 1.00 0.00 H new ATOM 0 HB3 ARG A 41 13.067 1.809 -22.957 1.00 0.00 H new ATOM 0 HG2 ARG A 41 13.493 0.067 -24.446 1.00 0.00 H new ATOM 0 HG3 ARG A 41 14.903 0.012 -23.406 1.00 0.00 H new ATOM 0 HD2 ARG A 41 12.453 -1.655 -22.779 1.00 0.00 H new ATOM 0 HD3 ARG A 41 13.637 -2.211 -23.945 1.00 0.00 H new ATOM 0 HE ARG A 41 13.931 -2.143 -21.048 1.00 0.00 H new ATOM 0 HH11 ARG A 41 15.648 -2.015 -24.129 1.00 0.00 H new ATOM 0 HH12 ARG A 41 17.156 -2.632 -23.447 1.00 0.00 H new ATOM 0 HH21 ARG A 41 15.874 -2.931 -20.177 1.00 0.00 H new ATOM 0 HH22 ARG A 41 17.284 -3.148 -21.219 1.00 0.00 H new TER 701 ARG A 41