USER MOD reduce.3.24.130724 H: found=0, std=0, add=373, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 373 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 MET CE :methyl 160:sc= -0.457 (180deg=-1.77!) USER MOD Single : A 1 MET N :NH3+ 173:sc= 0 (180deg=-0.0415) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 SER OG : rot -59:sc= 0.72 USER MOD Single : A 6 SER OG : rot -48:sc= 0.108 USER MOD Single : A 9 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 SER OG : rot 133:sc= 0.00283 USER MOD Single : A 23 LYS NZ :NH3+ 162:sc= -1.78! (180deg=-3.8!) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 LYS NZ :NH3+ 161:sc= 0 (180deg=-0.353) USER MOD Single : A 34 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 35 ASN : amide:sc= 0.0199 X(o=0.02,f=-0.0051) USER MOD Single : A 40 TYR OH : rot -150:sc= -4.1! USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -21.675 -2.331 -11.312 1.00 0.00 N ATOM 2 CA MET A 1 -20.962 -3.046 -10.257 1.00 0.00 C ATOM 3 C MET A 1 -20.583 -4.438 -10.707 1.00 0.00 C ATOM 4 O MET A 1 -21.264 -5.428 -10.411 1.00 0.00 O ATOM 5 CB MET A 1 -21.833 -3.098 -8.971 1.00 0.00 C ATOM 6 CG MET A 1 -23.289 -3.574 -9.164 1.00 0.00 C ATOM 7 SD MET A 1 -24.061 -3.848 -7.560 1.00 0.00 S ATOM 8 CE MET A 1 -23.505 -2.348 -6.739 1.00 0.00 C ATOM 0 H1 MET A 1 -22.027 -1.426 -10.941 1.00 0.00 H new ATOM 0 H2 MET A 1 -21.029 -2.151 -12.107 1.00 0.00 H new ATOM 0 H3 MET A 1 -22.477 -2.906 -11.640 1.00 0.00 H new ATOM 0 HA MET A 1 -20.040 -2.509 -10.034 1.00 0.00 H new ATOM 0 HB2 MET A 1 -21.347 -3.758 -8.252 1.00 0.00 H new ATOM 0 HB3 MET A 1 -21.852 -2.103 -8.527 1.00 0.00 H new ATOM 0 HG2 MET A 1 -23.853 -2.830 -9.726 1.00 0.00 H new ATOM 0 HG3 MET A 1 -23.306 -4.494 -9.748 1.00 0.00 H new ATOM 0 HE1 MET A 1 -24.144 -2.145 -5.879 1.00 0.00 H new ATOM 0 HE2 MET A 1 -22.476 -2.477 -6.404 1.00 0.00 H new ATOM 0 HE3 MET A 1 -23.558 -1.511 -7.435 1.00 0.00 H new ATOM 20 N LYS A 2 -19.478 -4.539 -11.422 1.00 0.00 N ATOM 21 CA LYS A 2 -18.921 -5.833 -11.805 1.00 0.00 C ATOM 22 C LYS A 2 -17.411 -5.783 -11.847 1.00 0.00 C ATOM 23 O LYS A 2 -16.797 -5.525 -12.891 1.00 0.00 O ATOM 24 CB LYS A 2 -19.500 -6.258 -13.183 1.00 0.00 C ATOM 25 CG LYS A 2 -19.560 -5.097 -14.207 1.00 0.00 C ATOM 26 CD LYS A 2 -20.129 -5.477 -15.577 1.00 0.00 C ATOM 27 CE LYS A 2 -19.250 -6.569 -16.203 1.00 0.00 C ATOM 28 NZ LYS A 2 -19.901 -7.082 -17.422 1.00 0.00 N ATOM 0 H LYS A 2 -18.942 -3.737 -11.754 1.00 0.00 H new ATOM 0 HA LYS A 2 -19.202 -6.574 -11.057 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -18.890 -7.063 -13.593 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -20.503 -6.659 -13.040 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -20.165 -4.293 -13.788 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -18.554 -4.700 -14.344 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -21.154 -5.834 -15.472 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -20.161 -4.602 -16.226 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -18.267 -6.166 -16.445 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -19.096 -7.380 -15.491 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -19.307 -7.822 -17.848 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -20.830 -7.481 -17.178 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -20.026 -6.305 -18.102 1.00 0.00 H new ATOM 42 N LEU A 3 -16.787 -6.008 -10.706 1.00 0.00 N ATOM 43 CA LEU A 3 -15.335 -6.148 -10.632 1.00 0.00 C ATOM 44 C LEU A 3 -14.653 -4.809 -10.792 1.00 0.00 C ATOM 45 O LEU A 3 -14.174 -4.445 -11.874 1.00 0.00 O ATOM 46 CB LEU A 3 -14.832 -7.164 -11.698 1.00 0.00 C ATOM 47 CG LEU A 3 -13.702 -8.152 -11.300 1.00 0.00 C ATOM 48 CD1 LEU A 3 -12.340 -7.600 -11.744 1.00 0.00 C ATOM 49 CD2 LEU A 3 -13.674 -8.446 -9.791 1.00 0.00 C ATOM 0 H LEU A 3 -17.263 -6.099 -9.808 1.00 0.00 H new ATOM 0 HA LEU A 3 -15.078 -6.534 -9.646 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -15.689 -7.753 -12.025 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -14.487 -6.596 -12.562 1.00 0.00 H new ATOM 0 HG LEU A 3 -13.910 -9.093 -11.810 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -11.554 -8.300 -11.460 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -12.336 -7.469 -12.826 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -12.162 -6.639 -11.261 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -12.865 -9.142 -9.571 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -13.514 -7.518 -9.242 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -14.624 -8.887 -9.489 1.00 0.00 H new ATOM 61 N LEU A 4 -14.622 -4.038 -9.721 1.00 0.00 N ATOM 62 CA LEU A 4 -14.035 -2.701 -9.745 1.00 0.00 C ATOM 63 C LEU A 4 -13.837 -2.173 -8.343 1.00 0.00 C ATOM 64 O LEU A 4 -12.789 -1.607 -8.003 1.00 0.00 O ATOM 65 CB LEU A 4 -14.912 -1.731 -10.587 1.00 0.00 C ATOM 66 CG LEU A 4 -14.209 -0.855 -11.659 1.00 0.00 C ATOM 67 CD1 LEU A 4 -15.238 0.021 -12.385 1.00 0.00 C ATOM 68 CD2 LEU A 4 -13.100 0.032 -11.067 1.00 0.00 C ATOM 0 H LEU A 4 -14.999 -4.313 -8.814 1.00 0.00 H new ATOM 0 HA LEU A 4 -13.055 -2.769 -10.218 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -15.677 -2.323 -11.089 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -15.428 -1.064 -9.897 1.00 0.00 H new ATOM 0 HG LEU A 4 -13.737 -1.539 -12.365 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -14.733 0.631 -13.134 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -15.977 -0.614 -12.873 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -15.736 0.670 -11.665 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -12.643 0.622 -11.861 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -13.528 0.700 -10.319 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -12.342 -0.597 -10.600 1.00 0.00 H new ATOM 80 N SER A 5 -14.851 -2.321 -7.509 1.00 0.00 N ATOM 81 CA SER A 5 -14.739 -1.980 -6.093 1.00 0.00 C ATOM 82 C SER A 5 -14.741 -0.482 -5.895 1.00 0.00 C ATOM 83 O SER A 5 -14.389 0.291 -6.798 1.00 0.00 O ATOM 84 CB SER A 5 -13.481 -2.634 -5.468 1.00 0.00 C ATOM 85 OG SER A 5 -12.390 -1.718 -5.327 1.00 0.00 O ATOM 0 H SER A 5 -15.767 -2.676 -7.785 1.00 0.00 H new ATOM 0 HA SER A 5 -15.612 -2.379 -5.576 1.00 0.00 H new ATOM 0 HB2 SER A 5 -13.737 -3.040 -4.489 1.00 0.00 H new ATOM 0 HB3 SER A 5 -13.167 -3.473 -6.089 1.00 0.00 H new ATOM 0 HG SER A 5 -12.147 -1.361 -6.207 1.00 0.00 H new ATOM 91 N SER A 6 -15.107 -0.045 -4.705 1.00 0.00 N ATOM 92 CA SER A 6 -15.102 1.378 -4.371 1.00 0.00 C ATOM 93 C SER A 6 -14.345 1.651 -3.090 1.00 0.00 C ATOM 94 O SER A 6 -14.594 2.644 -2.393 1.00 0.00 O ATOM 95 CB SER A 6 -16.550 1.924 -4.299 1.00 0.00 C ATOM 96 OG SER A 6 -16.615 3.353 -4.371 1.00 0.00 O ATOM 0 H SER A 6 -15.414 -0.653 -3.946 1.00 0.00 H new ATOM 0 HA SER A 6 -14.578 1.906 -5.167 1.00 0.00 H new ATOM 0 HB2 SER A 6 -17.134 1.498 -5.115 1.00 0.00 H new ATOM 0 HB3 SER A 6 -17.012 1.591 -3.369 1.00 0.00 H new ATOM 0 HG SER A 6 -15.971 3.742 -3.743 1.00 0.00 H new ATOM 102 N ILE A 7 -13.387 0.800 -2.776 1.00 0.00 N ATOM 103 CA ILE A 7 -12.653 0.874 -1.510 1.00 0.00 C ATOM 104 C ILE A 7 -11.837 -0.378 -1.302 1.00 0.00 C ATOM 105 O ILE A 7 -12.415 -1.464 -1.042 1.00 0.00 O ATOM 106 CB ILE A 7 -13.622 1.137 -0.274 1.00 0.00 C ATOM 107 CG1 ILE A 7 -13.550 2.579 0.328 1.00 0.00 C ATOM 108 CG2 ILE A 7 -13.415 0.130 0.901 1.00 0.00 C ATOM 109 CD1 ILE A 7 -12.135 3.176 0.474 1.00 0.00 C ATOM 0 H ILE A 7 -13.090 0.037 -3.384 1.00 0.00 H new ATOM 0 HA ILE A 7 -11.976 1.726 -1.570 1.00 0.00 H new ATOM 0 HB ILE A 7 -14.605 0.998 -0.725 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -14.142 3.245 -0.301 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -14.021 2.566 1.311 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -14.107 0.367 1.709 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -13.603 -0.884 0.548 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -12.391 0.203 1.267 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -12.205 4.177 0.901 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -11.539 2.542 1.130 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -11.661 3.231 -0.506 1.00 0.00 H new ATOM 121 N GLU A 8 -10.531 -0.346 -1.450 1.00 0.00 N ATOM 122 CA GLU A 8 -9.662 -1.463 -1.072 1.00 0.00 C ATOM 123 C GLU A 8 -8.403 -0.926 -0.422 1.00 0.00 C ATOM 124 O GLU A 8 -8.400 0.135 0.214 1.00 0.00 O ATOM 125 CB GLU A 8 -9.387 -2.298 -2.356 1.00 0.00 C ATOM 126 CG GLU A 8 -10.441 -3.379 -2.765 1.00 0.00 C ATOM 127 CD GLU A 8 -10.449 -4.709 -2.009 1.00 0.00 C ATOM 128 OE1 GLU A 8 -9.396 -4.933 -1.369 1.00 0.00 O ATOM 129 OE2 GLU A 8 -11.399 -5.480 -2.032 1.00 0.00 O ATOM 0 H GLU A 8 -10.030 0.454 -1.837 1.00 0.00 H new ATOM 0 HA GLU A 8 -10.129 -2.117 -0.335 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -9.279 -1.604 -3.190 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -8.427 -2.798 -2.231 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -11.430 -2.933 -2.663 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -10.298 -3.599 -3.823 1.00 0.00 H new ATOM 136 N GLN A 9 -7.322 -1.667 -0.556 1.00 0.00 N ATOM 137 CA GLN A 9 -6.078 -1.383 0.152 1.00 0.00 C ATOM 138 C GLN A 9 -5.219 -0.405 -0.616 1.00 0.00 C ATOM 139 O GLN A 9 -5.552 0.000 -1.738 1.00 0.00 O ATOM 140 CB GLN A 9 -5.318 -2.714 0.365 1.00 0.00 C ATOM 141 CG GLN A 9 -4.667 -2.913 1.772 1.00 0.00 C ATOM 142 CD GLN A 9 -4.183 -4.307 2.189 1.00 0.00 C ATOM 143 OE1 GLN A 9 -3.022 -4.501 2.519 1.00 0.00 O ATOM 144 NE2 GLN A 9 -5.011 -5.320 2.168 1.00 0.00 N ATOM 0 H GLN A 9 -7.275 -2.488 -1.160 1.00 0.00 H new ATOM 0 HA GLN A 9 -6.311 -0.925 1.113 1.00 0.00 H new ATOM 0 HB2 GLN A 9 -6.010 -3.537 0.187 1.00 0.00 H new ATOM 0 HB3 GLN A 9 -4.535 -2.787 -0.390 1.00 0.00 H new ATOM 0 HG2 GLN A 9 -3.813 -2.238 1.835 1.00 0.00 H new ATOM 0 HG3 GLN A 9 -5.391 -2.582 2.517 1.00 0.00 H new ATOM 0 HE21 GLN A 9 -5.984 -5.178 1.895 1.00 0.00 H new ATOM 0 HE22 GLN A 9 -4.684 -6.251 2.424 1.00 0.00 H new ATOM 153 N ALA A 10 -4.105 -0.018 -0.025 1.00 0.00 N ATOM 154 CA ALA A 10 -3.075 0.760 -0.724 1.00 0.00 C ATOM 155 C ALA A 10 -2.007 1.213 0.246 1.00 0.00 C ATOM 156 O ALA A 10 -2.316 1.527 1.419 1.00 0.00 O ATOM 157 CB ALA A 10 -3.737 1.956 -1.434 1.00 0.00 C ATOM 0 H ALA A 10 -3.880 -0.228 0.948 1.00 0.00 H new ATOM 0 HA ALA A 10 -2.589 0.136 -1.474 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -2.976 2.537 -1.955 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -4.470 1.592 -2.153 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -4.234 2.587 -0.697 1.00 0.00 H new ATOM 163 N CYS A 11 -0.751 1.245 -0.150 1.00 0.00 N ATOM 164 CA CYS A 11 0.354 1.549 0.759 1.00 0.00 C ATOM 165 C CYS A 11 0.451 3.033 1.026 1.00 0.00 C ATOM 166 O CYS A 11 -0.318 3.842 0.489 1.00 0.00 O ATOM 167 CB CYS A 11 1.639 0.956 0.141 1.00 0.00 C ATOM 168 SG CYS A 11 2.025 1.772 -1.420 1.00 0.00 S ATOM 0 H CYS A 11 -0.459 1.062 -1.110 1.00 0.00 H new ATOM 0 HA CYS A 11 0.191 1.097 1.737 1.00 0.00 H new ATOM 0 HB2 CYS A 11 2.471 1.074 0.835 1.00 0.00 H new ATOM 0 HB3 CYS A 11 1.510 -0.114 -0.023 1.00 0.00 H new ATOM 173 N ASP A 12 1.380 3.416 1.883 1.00 0.00 N ATOM 174 CA ASP A 12 1.610 4.824 2.194 1.00 0.00 C ATOM 175 C ASP A 12 1.967 5.604 0.949 1.00 0.00 C ATOM 176 O ASP A 12 1.564 6.760 0.771 1.00 0.00 O ATOM 177 CB ASP A 12 2.696 4.964 3.293 1.00 0.00 C ATOM 178 CG ASP A 12 2.855 6.348 3.941 1.00 0.00 C ATOM 179 OD1 ASP A 12 1.872 7.224 3.574 1.00 0.00 O ATOM 180 OD2 ASP A 12 3.702 6.607 4.635 1.00 0.00 O ATOM 0 H ASP A 12 1.993 2.771 2.381 1.00 0.00 H new ATOM 0 HA ASP A 12 0.685 5.249 2.584 1.00 0.00 H new ATOM 0 HB2 ASP A 12 2.476 4.244 4.081 1.00 0.00 H new ATOM 0 HB3 ASP A 12 3.655 4.680 2.860 1.00 0.00 H new ATOM 185 N ILE A 13 2.760 4.999 0.084 1.00 0.00 N ATOM 186 CA ILE A 13 3.294 5.676 -1.096 1.00 0.00 C ATOM 187 C ILE A 13 2.231 6.061 -2.097 1.00 0.00 C ATOM 188 O ILE A 13 2.363 7.059 -2.815 1.00 0.00 O ATOM 189 CB ILE A 13 4.413 4.803 -1.810 1.00 0.00 C ATOM 190 CG1 ILE A 13 5.847 5.061 -1.246 1.00 0.00 C ATOM 191 CG2 ILE A 13 4.464 5.007 -3.356 1.00 0.00 C ATOM 192 CD1 ILE A 13 6.167 6.565 -1.074 1.00 0.00 C ATOM 0 H ILE A 13 3.055 4.027 0.174 1.00 0.00 H new ATOM 0 HA ILE A 13 3.739 6.599 -0.725 1.00 0.00 H new ATOM 0 HB ILE A 13 4.114 3.778 -1.591 1.00 0.00 H new ATOM 0 HG12 ILE A 13 5.948 4.561 -0.283 1.00 0.00 H new ATOM 0 HG13 ILE A 13 6.581 4.613 -1.916 1.00 0.00 H new ATOM 0 HG21 ILE A 13 5.250 4.382 -3.780 1.00 0.00 H new ATOM 0 HG22 ILE A 13 3.504 4.729 -3.792 1.00 0.00 H new ATOM 0 HG23 ILE A 13 4.674 6.053 -3.578 1.00 0.00 H new ATOM 0 HD11 ILE A 13 7.176 6.679 -0.679 1.00 0.00 H new ATOM 0 HD12 ILE A 13 6.097 7.065 -2.040 1.00 0.00 H new ATOM 0 HD13 ILE A 13 5.454 7.012 -0.381 1.00 0.00 H new ATOM 204 N CYS A 14 1.230 5.217 -2.254 1.00 0.00 N ATOM 205 CA CYS A 14 0.205 5.412 -3.274 1.00 0.00 C ATOM 206 C CYS A 14 -0.813 6.433 -2.816 1.00 0.00 C ATOM 207 O CYS A 14 -1.372 7.209 -3.601 1.00 0.00 O ATOM 208 CB CYS A 14 -0.414 4.048 -3.635 1.00 0.00 C ATOM 209 SG CYS A 14 0.630 3.206 -4.863 1.00 0.00 S ATOM 0 H CYS A 14 1.100 4.381 -1.685 1.00 0.00 H new ATOM 0 HA CYS A 14 0.646 5.820 -4.184 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -0.508 3.432 -2.740 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -1.419 4.188 -4.033 1.00 0.00 H new ATOM 214 N ARG A 15 -1.102 6.425 -1.528 1.00 0.00 N ATOM 215 CA ARG A 15 -1.908 7.484 -0.920 1.00 0.00 C ATOM 216 C ARG A 15 -1.356 8.852 -1.249 1.00 0.00 C ATOM 217 O ARG A 15 -1.975 9.677 -1.943 1.00 0.00 O ATOM 218 CB ARG A 15 -1.976 7.240 0.612 1.00 0.00 C ATOM 219 CG ARG A 15 -1.675 8.470 1.507 1.00 0.00 C ATOM 220 CD ARG A 15 -1.319 8.066 2.947 1.00 0.00 C ATOM 221 NE ARG A 15 -2.373 8.590 3.851 1.00 0.00 N ATOM 222 CZ ARG A 15 -3.632 8.174 3.891 1.00 0.00 C ATOM 223 NH1 ARG A 15 -4.119 7.236 3.135 1.00 0.00 N ATOM 224 NH2 ARG A 15 -4.417 8.742 4.736 1.00 0.00 N ATOM 0 H ARG A 15 -0.794 5.701 -0.878 1.00 0.00 H new ATOM 0 HA ARG A 15 -2.918 7.456 -1.329 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -2.972 6.871 0.858 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -1.271 6.449 0.866 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -0.850 9.038 1.076 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -2.543 9.129 1.520 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -1.251 6.981 3.031 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -0.345 8.469 3.225 1.00 0.00 H new ATOM 0 HE ARG A 15 -2.107 9.333 4.497 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -3.521 6.767 2.455 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -5.099 6.968 3.222 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -4.064 9.482 5.343 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -5.393 8.453 4.800 1.00 0.00 H new ATOM 238 N LEU A 16 -0.136 9.114 -0.822 1.00 0.00 N ATOM 239 CA LEU A 16 0.478 10.439 -0.849 1.00 0.00 C ATOM 240 C LEU A 16 0.598 10.933 -2.271 1.00 0.00 C ATOM 241 O LEU A 16 0.168 12.033 -2.639 1.00 0.00 O ATOM 242 CB LEU A 16 1.877 10.409 -0.160 1.00 0.00 C ATOM 243 CG LEU A 16 1.926 10.158 1.371 1.00 0.00 C ATOM 244 CD1 LEU A 16 2.894 11.098 2.107 1.00 0.00 C ATOM 245 CD2 LEU A 16 0.518 10.300 1.972 1.00 0.00 C ATOM 0 H LEU A 16 0.477 8.396 -0.435 1.00 0.00 H new ATOM 0 HA LEU A 16 -0.161 11.128 -0.296 1.00 0.00 H new ATOM 0 HB2 LEU A 16 2.472 9.636 -0.645 1.00 0.00 H new ATOM 0 HB3 LEU A 16 2.368 11.361 -0.359 1.00 0.00 H new ATOM 0 HG LEU A 16 2.298 9.143 1.508 1.00 0.00 H new ATOM 0 HD11 LEU A 16 2.882 10.871 3.173 1.00 0.00 H new ATOM 0 HD12 LEU A 16 3.903 10.959 1.718 1.00 0.00 H new ATOM 0 HD13 LEU A 16 2.585 12.132 1.953 1.00 0.00 H new ATOM 0 HD21 LEU A 16 0.561 10.122 3.047 1.00 0.00 H new ATOM 0 HD22 LEU A 16 0.143 11.306 1.785 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -0.150 9.572 1.511 1.00 0.00 H new ATOM 257 N LYS A 17 1.229 10.114 -3.097 1.00 0.00 N ATOM 258 CA LYS A 17 1.583 10.500 -4.460 1.00 0.00 C ATOM 259 C LYS A 17 0.392 10.436 -5.389 1.00 0.00 C ATOM 260 O LYS A 17 0.388 11.026 -6.477 1.00 0.00 O ATOM 261 CB LYS A 17 2.730 9.581 -4.964 1.00 0.00 C ATOM 262 CG LYS A 17 4.126 9.994 -4.433 1.00 0.00 C ATOM 263 CD LYS A 17 5.030 10.679 -5.463 1.00 0.00 C ATOM 264 CE LYS A 17 5.740 9.607 -6.306 1.00 0.00 C ATOM 265 NZ LYS A 17 6.341 10.231 -7.498 1.00 0.00 N ATOM 0 H LYS A 17 1.511 9.166 -2.846 1.00 0.00 H new ATOM 0 HA LYS A 17 1.920 11.537 -4.454 1.00 0.00 H new ATOM 0 HB2 LYS A 17 2.523 8.555 -4.661 1.00 0.00 H new ATOM 0 HB3 LYS A 17 2.745 9.595 -6.054 1.00 0.00 H new ATOM 0 HG2 LYS A 17 3.992 10.665 -3.585 1.00 0.00 H new ATOM 0 HG3 LYS A 17 4.634 9.105 -4.059 1.00 0.00 H new ATOM 0 HD2 LYS A 17 4.439 11.332 -6.106 1.00 0.00 H new ATOM 0 HD3 LYS A 17 5.764 11.307 -4.959 1.00 0.00 H new ATOM 0 HE2 LYS A 17 6.511 9.116 -5.713 1.00 0.00 H new ATOM 0 HE3 LYS A 17 5.030 8.837 -6.606 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 6.820 9.504 -8.066 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 5.596 10.680 -8.068 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 7.032 10.950 -7.202 1.00 0.00 H new ATOM 279 N LYS A 18 -0.623 9.698 -4.982 1.00 0.00 N ATOM 280 CA LYS A 18 -1.751 9.393 -5.860 1.00 0.00 C ATOM 281 C LYS A 18 -1.253 8.633 -7.081 1.00 0.00 C ATOM 282 O LYS A 18 -1.141 9.147 -8.198 1.00 0.00 O ATOM 283 CB LYS A 18 -2.534 10.660 -6.292 1.00 0.00 C ATOM 284 CG LYS A 18 -3.619 11.083 -5.269 1.00 0.00 C ATOM 285 CD LYS A 18 -4.299 12.422 -5.561 1.00 0.00 C ATOM 286 CE LYS A 18 -3.379 13.566 -5.112 1.00 0.00 C ATOM 287 NZ LYS A 18 -4.011 14.855 -5.446 1.00 0.00 N ATOM 0 H LYS A 18 -0.695 9.295 -4.048 1.00 0.00 H new ATOM 0 HA LYS A 18 -2.449 8.775 -5.296 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -1.833 11.483 -6.430 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -3.005 10.477 -7.258 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -4.383 10.306 -5.230 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -3.164 11.132 -4.280 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -4.514 12.509 -6.626 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -5.253 12.480 -5.037 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -3.198 13.503 -4.039 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -2.410 13.484 -5.604 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -3.392 15.634 -5.144 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -4.162 14.912 -6.473 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -4.926 14.930 -4.957 1.00 0.00 H new ATOM 301 N LEU A 19 -0.946 7.368 -6.857 1.00 0.00 N ATOM 302 CA LEU A 19 -0.455 6.467 -7.891 1.00 0.00 C ATOM 303 C LEU A 19 -1.224 5.158 -7.860 1.00 0.00 C ATOM 304 O LEU A 19 -2.170 4.966 -7.086 1.00 0.00 O ATOM 305 CB LEU A 19 1.070 6.205 -7.735 1.00 0.00 C ATOM 306 CG LEU A 19 1.928 6.977 -6.697 1.00 0.00 C ATOM 307 CD1 LEU A 19 2.802 5.999 -5.897 1.00 0.00 C ATOM 308 CD2 LEU A 19 2.835 8.044 -7.337 1.00 0.00 C ATOM 0 H LEU A 19 -1.031 6.929 -5.940 1.00 0.00 H new ATOM 0 HA LEU A 19 -0.614 6.946 -8.857 1.00 0.00 H new ATOM 0 HB2 LEU A 19 1.187 5.144 -7.515 1.00 0.00 H new ATOM 0 HB3 LEU A 19 1.522 6.380 -8.711 1.00 0.00 H new ATOM 0 HG LEU A 19 1.224 7.490 -6.041 1.00 0.00 H new ATOM 0 HD11 LEU A 19 3.399 6.553 -5.173 1.00 0.00 H new ATOM 0 HD12 LEU A 19 2.165 5.287 -5.373 1.00 0.00 H new ATOM 0 HD13 LEU A 19 3.463 5.462 -6.577 1.00 0.00 H new ATOM 0 HD21 LEU A 19 3.409 8.548 -6.559 1.00 0.00 H new ATOM 0 HD22 LEU A 19 3.518 7.567 -8.040 1.00 0.00 H new ATOM 0 HD23 LEU A 19 2.221 8.774 -7.866 1.00 0.00 H new ATOM 320 N LYS A 20 -0.843 4.240 -8.730 1.00 0.00 N ATOM 321 CA LYS A 20 -1.514 2.946 -8.850 1.00 0.00 C ATOM 322 C LYS A 20 -0.911 1.924 -7.914 1.00 0.00 C ATOM 323 O LYS A 20 0.307 1.922 -7.667 1.00 0.00 O ATOM 324 CB LYS A 20 -1.426 2.460 -10.323 1.00 0.00 C ATOM 325 CG LYS A 20 -2.118 3.414 -11.330 1.00 0.00 C ATOM 326 CD LYS A 20 -3.641 3.498 -11.203 1.00 0.00 C ATOM 327 CE LYS A 20 -4.255 3.665 -12.600 1.00 0.00 C ATOM 328 NZ LYS A 20 -5.539 2.943 -12.663 1.00 0.00 N ATOM 0 H LYS A 20 -0.062 4.364 -9.375 1.00 0.00 H new ATOM 0 HA LYS A 20 -2.560 3.065 -8.568 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -0.377 2.351 -10.599 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -1.880 1.472 -10.399 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -1.703 4.414 -11.204 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -1.870 3.091 -12.341 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -4.029 2.597 -10.728 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -3.919 4.339 -10.567 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -4.409 4.722 -12.817 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -3.572 3.280 -13.357 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -5.955 3.056 -13.609 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -5.379 1.933 -12.474 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -6.190 3.330 -11.950 1.00 0.00 H new ATOM 342 N CYS A 21 -1.721 1.003 -7.410 1.00 0.00 N ATOM 343 CA CYS A 21 -1.273 0.080 -6.363 1.00 0.00 C ATOM 344 C CYS A 21 -1.883 -1.300 -6.486 1.00 0.00 C ATOM 345 O CYS A 21 -2.942 -1.585 -5.901 1.00 0.00 O ATOM 346 CB CYS A 21 -1.597 0.719 -4.996 1.00 0.00 C ATOM 347 SG CYS A 21 -0.888 -0.263 -3.648 1.00 0.00 S ATOM 0 H CYS A 21 -2.689 0.871 -7.704 1.00 0.00 H new ATOM 0 HA CYS A 21 -0.199 -0.074 -6.468 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -1.202 1.734 -4.960 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -2.677 0.793 -4.870 1.00 0.00 H new ATOM 352 N SER A 22 -1.266 -2.173 -7.260 1.00 0.00 N ATOM 353 CA SER A 22 -1.659 -3.580 -7.318 1.00 0.00 C ATOM 354 C SER A 22 -1.416 -4.403 -6.066 1.00 0.00 C ATOM 355 O SER A 22 -1.676 -5.629 -6.089 1.00 0.00 O ATOM 356 CB SER A 22 -0.968 -4.262 -8.535 1.00 0.00 C ATOM 357 OG SER A 22 0.451 -4.087 -8.540 1.00 0.00 O ATOM 0 H SER A 22 -0.481 -1.935 -7.866 1.00 0.00 H new ATOM 0 HA SER A 22 -2.744 -3.558 -7.421 1.00 0.00 H new ATOM 0 HB2 SER A 22 -1.197 -5.328 -8.526 1.00 0.00 H new ATOM 0 HB3 SER A 22 -1.382 -3.854 -9.457 1.00 0.00 H new ATOM 0 HG SER A 22 0.886 -4.947 -8.717 1.00 0.00 H new ATOM 363 N LYS A 23 -0.973 -3.833 -4.965 1.00 0.00 N ATOM 364 CA LYS A 23 -0.918 -4.512 -3.675 1.00 0.00 C ATOM 365 C LYS A 23 0.156 -5.572 -3.500 1.00 0.00 C ATOM 366 O LYS A 23 0.285 -6.098 -2.366 1.00 0.00 O ATOM 367 CB LYS A 23 -2.311 -5.177 -3.424 1.00 0.00 C ATOM 368 CG LYS A 23 -3.369 -4.260 -2.766 1.00 0.00 C ATOM 369 CD LYS A 23 -3.131 -2.752 -2.879 1.00 0.00 C ATOM 370 CE LYS A 23 -4.465 -2.070 -3.221 1.00 0.00 C ATOM 371 NZ LYS A 23 -5.570 -3.021 -2.999 1.00 0.00 N ATOM 0 H LYS A 23 -0.635 -2.871 -4.934 1.00 0.00 H new ATOM 0 HA LYS A 23 -0.656 -3.735 -2.956 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -2.703 -5.532 -4.377 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -2.169 -6.053 -2.791 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -4.339 -4.486 -3.208 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -3.433 -4.517 -1.709 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -2.735 -2.360 -1.942 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -2.390 -2.543 -3.651 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -4.603 -1.184 -2.602 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -4.460 -1.736 -4.259 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -6.468 -2.500 -2.929 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -5.618 -3.689 -3.795 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -5.405 -3.545 -2.116 1.00 0.00 H new ATOM 385 N GLU A 24 0.883 -5.963 -4.526 1.00 0.00 N ATOM 386 CA GLU A 24 2.026 -6.855 -4.356 1.00 0.00 C ATOM 387 C GLU A 24 2.837 -6.474 -3.128 1.00 0.00 C ATOM 388 O GLU A 24 2.890 -5.324 -2.678 1.00 0.00 O ATOM 389 CB GLU A 24 2.926 -6.882 -5.623 1.00 0.00 C ATOM 390 CG GLU A 24 3.060 -5.585 -6.492 1.00 0.00 C ATOM 391 CD GLU A 24 3.695 -5.708 -7.878 1.00 0.00 C ATOM 392 OE1 GLU A 24 5.006 -6.083 -7.858 1.00 0.00 O ATOM 393 OE2 GLU A 24 3.192 -5.510 -8.828 1.00 0.00 O ATOM 0 H GLU A 24 0.708 -5.680 -5.490 1.00 0.00 H new ATOM 0 HA GLU A 24 1.633 -7.861 -4.209 1.00 0.00 H new ATOM 0 HB2 GLU A 24 3.929 -7.171 -5.307 1.00 0.00 H new ATOM 0 HB3 GLU A 24 2.555 -7.675 -6.272 1.00 0.00 H new ATOM 0 HG2 GLU A 24 2.063 -5.164 -6.619 1.00 0.00 H new ATOM 0 HG3 GLU A 24 3.642 -4.861 -5.922 1.00 0.00 H new ATOM 400 N LYS A 25 3.511 -7.471 -2.581 1.00 0.00 N ATOM 401 CA LYS A 25 4.150 -7.369 -1.274 1.00 0.00 C ATOM 402 C LYS A 25 5.566 -7.898 -1.289 1.00 0.00 C ATOM 403 O LYS A 25 5.915 -8.795 -2.077 1.00 0.00 O ATOM 404 CB LYS A 25 3.298 -8.184 -0.250 1.00 0.00 C ATOM 405 CG LYS A 25 1.777 -7.890 -0.292 1.00 0.00 C ATOM 406 CD LYS A 25 0.889 -9.031 0.214 1.00 0.00 C ATOM 407 CE LYS A 25 0.030 -8.538 1.386 1.00 0.00 C ATOM 408 NZ LYS A 25 -0.266 -9.668 2.287 1.00 0.00 N ATOM 0 H LYS A 25 3.633 -8.379 -3.030 1.00 0.00 H new ATOM 0 HA LYS A 25 4.203 -6.317 -0.994 1.00 0.00 H new ATOM 0 HB2 LYS A 25 3.454 -9.247 -0.434 1.00 0.00 H new ATOM 0 HB3 LYS A 25 3.666 -7.977 0.755 1.00 0.00 H new ATOM 0 HG2 LYS A 25 1.576 -7.000 0.305 1.00 0.00 H new ATOM 0 HG3 LYS A 25 1.494 -7.656 -1.318 1.00 0.00 H new ATOM 0 HD2 LYS A 25 0.249 -9.391 -0.592 1.00 0.00 H new ATOM 0 HD3 LYS A 25 1.506 -9.872 0.531 1.00 0.00 H new ATOM 0 HE2 LYS A 25 0.554 -7.753 1.930 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -0.897 -8.103 1.014 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -0.848 -9.335 3.082 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -0.783 -10.403 1.764 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 0.624 -10.064 2.652 1.00 0.00 H new ATOM 422 N PRO A 26 6.403 -7.369 -0.422 1.00 0.00 N ATOM 423 CA PRO A 26 6.107 -6.224 0.548 1.00 0.00 C ATOM 424 C PRO A 26 5.800 -4.893 -0.103 1.00 0.00 C ATOM 425 O PRO A 26 4.893 -4.158 0.335 1.00 0.00 O ATOM 426 CB PRO A 26 7.356 -6.057 1.404 1.00 0.00 C ATOM 427 CG PRO A 26 8.448 -6.508 0.413 1.00 0.00 C ATOM 428 CD PRO A 26 7.818 -7.766 -0.204 1.00 0.00 C ATOM 0 HA PRO A 26 5.209 -6.491 1.105 1.00 0.00 H new ATOM 0 HB2 PRO A 26 7.497 -5.028 1.733 1.00 0.00 H new ATOM 0 HB3 PRO A 26 7.329 -6.677 2.300 1.00 0.00 H new ATOM 0 HG2 PRO A 26 8.658 -5.746 -0.338 1.00 0.00 H new ATOM 0 HG3 PRO A 26 9.390 -6.728 0.916 1.00 0.00 H new ATOM 0 HD2 PRO A 26 8.306 -8.043 -1.138 1.00 0.00 H new ATOM 0 HD3 PRO A 26 7.897 -8.624 0.464 1.00 0.00 H new ATOM 436 N LYS A 27 6.536 -4.529 -1.133 1.00 0.00 N ATOM 437 CA LYS A 27 6.268 -3.312 -1.898 1.00 0.00 C ATOM 438 C LYS A 27 5.590 -3.646 -3.206 1.00 0.00 C ATOM 439 O LYS A 27 5.898 -4.660 -3.852 1.00 0.00 O ATOM 440 CB LYS A 27 7.595 -2.543 -2.134 1.00 0.00 C ATOM 441 CG LYS A 27 8.819 -3.213 -1.455 1.00 0.00 C ATOM 442 CD LYS A 27 9.948 -3.614 -2.408 1.00 0.00 C ATOM 443 CE LYS A 27 10.613 -4.902 -1.904 1.00 0.00 C ATOM 444 NZ LYS A 27 11.915 -4.574 -1.296 1.00 0.00 N ATOM 0 H LYS A 27 7.338 -5.063 -1.469 1.00 0.00 H new ATOM 0 HA LYS A 27 5.592 -2.672 -1.331 1.00 0.00 H new ATOM 0 HB2 LYS A 27 7.778 -2.468 -3.206 1.00 0.00 H new ATOM 0 HB3 LYS A 27 7.490 -1.526 -1.757 1.00 0.00 H new ATOM 0 HG2 LYS A 27 9.221 -2.529 -0.708 1.00 0.00 H new ATOM 0 HG3 LYS A 27 8.479 -4.102 -0.924 1.00 0.00 H new ATOM 0 HD2 LYS A 27 9.553 -3.766 -3.413 1.00 0.00 H new ATOM 0 HD3 LYS A 27 10.685 -2.813 -2.473 1.00 0.00 H new ATOM 0 HE2 LYS A 27 9.971 -5.394 -1.173 1.00 0.00 H new ATOM 0 HE3 LYS A 27 10.750 -5.601 -2.729 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 12.368 -5.445 -0.954 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 12.526 -4.123 -2.006 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 11.771 -3.922 -0.498 1.00 0.00 H new ATOM 458 N CYS A 28 4.633 -2.821 -3.597 1.00 0.00 N ATOM 459 CA CYS A 28 4.026 -2.949 -4.916 1.00 0.00 C ATOM 460 C CYS A 28 5.083 -2.891 -5.996 1.00 0.00 C ATOM 461 O CYS A 28 6.293 -2.802 -5.743 1.00 0.00 O ATOM 462 CB CYS A 28 2.945 -1.858 -5.128 1.00 0.00 C ATOM 463 SG CYS A 28 3.377 -0.214 -4.516 1.00 0.00 S ATOM 0 H CYS A 28 4.261 -2.061 -3.027 1.00 0.00 H new ATOM 0 HA CYS A 28 3.536 -3.921 -4.979 1.00 0.00 H new ATOM 0 HB2 CYS A 28 2.729 -1.786 -6.194 1.00 0.00 H new ATOM 0 HB3 CYS A 28 2.026 -2.180 -4.638 1.00 0.00 H new ATOM 468 N ALA A 29 4.638 -2.903 -7.240 1.00 0.00 N ATOM 469 CA ALA A 29 5.507 -2.658 -8.387 1.00 0.00 C ATOM 470 C ALA A 29 6.113 -1.268 -8.289 1.00 0.00 C ATOM 471 O ALA A 29 7.272 -1.011 -8.628 1.00 0.00 O ATOM 472 CB ALA A 29 4.652 -2.813 -9.655 1.00 0.00 C ATOM 0 H ALA A 29 3.665 -3.082 -7.488 1.00 0.00 H new ATOM 0 HA ALA A 29 6.334 -3.368 -8.415 1.00 0.00 H new ATOM 0 HB1 ALA A 29 5.271 -2.636 -10.535 1.00 0.00 H new ATOM 0 HB2 ALA A 29 4.242 -3.822 -9.696 1.00 0.00 H new ATOM 0 HB3 ALA A 29 3.836 -2.091 -9.634 1.00 0.00 H new ATOM 478 N LYS A 30 5.290 -0.326 -7.860 1.00 0.00 N ATOM 479 CA LYS A 30 5.684 1.055 -7.595 1.00 0.00 C ATOM 480 C LYS A 30 6.960 1.205 -6.790 1.00 0.00 C ATOM 481 O LYS A 30 7.995 1.662 -7.286 1.00 0.00 O ATOM 482 CB LYS A 30 4.530 1.753 -6.801 1.00 0.00 C ATOM 483 CG LYS A 30 4.223 3.207 -7.219 1.00 0.00 C ATOM 484 CD LYS A 30 4.951 3.726 -8.460 1.00 0.00 C ATOM 485 CE LYS A 30 3.943 4.409 -9.396 1.00 0.00 C ATOM 486 NZ LYS A 30 4.630 4.860 -10.619 1.00 0.00 N ATOM 0 H LYS A 30 4.301 -0.502 -7.680 1.00 0.00 H new ATOM 0 HA LYS A 30 5.872 1.510 -8.568 1.00 0.00 H new ATOM 0 HB2 LYS A 30 3.622 1.160 -6.917 1.00 0.00 H new ATOM 0 HB3 LYS A 30 4.784 1.744 -5.741 1.00 0.00 H new ATOM 0 HG2 LYS A 30 3.150 3.294 -7.391 1.00 0.00 H new ATOM 0 HG3 LYS A 30 4.466 3.862 -6.382 1.00 0.00 H new ATOM 0 HD2 LYS A 30 5.730 4.431 -8.170 1.00 0.00 H new ATOM 0 HD3 LYS A 30 5.443 2.902 -8.977 1.00 0.00 H new ATOM 0 HE2 LYS A 30 3.142 3.716 -9.652 1.00 0.00 H new ATOM 0 HE3 LYS A 30 3.481 5.258 -8.892 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 3.946 5.322 -11.251 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 5.380 5.535 -10.367 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 5.050 4.041 -11.103 1.00 0.00 H new ATOM 500 N CYS A 31 6.861 0.900 -5.505 1.00 0.00 N ATOM 501 CA CYS A 31 7.948 1.163 -4.565 1.00 0.00 C ATOM 502 C CYS A 31 9.198 0.413 -4.966 1.00 0.00 C ATOM 503 O CYS A 31 10.311 0.955 -4.938 1.00 0.00 O ATOM 504 CB CYS A 31 7.458 0.850 -3.132 1.00 0.00 C ATOM 505 SG CYS A 31 5.973 1.809 -2.754 1.00 0.00 S ATOM 0 H CYS A 31 6.038 0.469 -5.085 1.00 0.00 H new ATOM 0 HA CYS A 31 8.229 2.216 -4.587 1.00 0.00 H new ATOM 0 HB2 CYS A 31 7.245 -0.215 -3.037 1.00 0.00 H new ATOM 0 HB3 CYS A 31 8.243 1.083 -2.413 1.00 0.00 H new ATOM 510 N LEU A 32 9.028 -0.817 -5.410 1.00 0.00 N ATOM 511 CA LEU A 32 10.175 -1.625 -5.839 1.00 0.00 C ATOM 512 C LEU A 32 10.937 -0.889 -6.930 1.00 0.00 C ATOM 513 O LEU A 32 12.172 -0.818 -6.937 1.00 0.00 O ATOM 514 CB LEU A 32 9.702 -3.034 -6.286 1.00 0.00 C ATOM 515 CG LEU A 32 10.756 -4.166 -6.423 1.00 0.00 C ATOM 516 CD1 LEU A 32 10.099 -5.532 -6.184 1.00 0.00 C ATOM 517 CD2 LEU A 32 11.463 -4.163 -7.789 1.00 0.00 C ATOM 0 H LEU A 32 8.124 -1.282 -5.486 1.00 0.00 H new ATOM 0 HA LEU A 32 10.860 -1.773 -5.004 1.00 0.00 H new ATOM 0 HB2 LEU A 32 8.947 -3.370 -5.575 1.00 0.00 H new ATOM 0 HB3 LEU A 32 9.206 -2.926 -7.251 1.00 0.00 H new ATOM 0 HG LEU A 32 11.517 -3.979 -5.666 1.00 0.00 H new ATOM 0 HD11 LEU A 32 10.848 -6.318 -6.283 1.00 0.00 H new ATOM 0 HD12 LEU A 32 9.673 -5.560 -5.181 1.00 0.00 H new ATOM 0 HD13 LEU A 32 9.309 -5.689 -6.918 1.00 0.00 H new ATOM 0 HD21 LEU A 32 12.188 -4.976 -7.825 1.00 0.00 H new ATOM 0 HD22 LEU A 32 10.726 -4.298 -8.580 1.00 0.00 H new ATOM 0 HD23 LEU A 32 11.977 -3.212 -7.931 1.00 0.00 H new ATOM 529 N LYS A 33 10.181 -0.266 -7.814 1.00 0.00 N ATOM 530 CA LYS A 33 10.767 0.382 -8.988 1.00 0.00 C ATOM 531 C LYS A 33 11.527 1.633 -8.595 1.00 0.00 C ATOM 532 O LYS A 33 12.483 2.057 -9.256 1.00 0.00 O ATOM 533 CB LYS A 33 9.653 0.707 -10.020 1.00 0.00 C ATOM 534 CG LYS A 33 9.109 -0.546 -10.752 1.00 0.00 C ATOM 535 CD LYS A 33 8.538 -0.285 -12.148 1.00 0.00 C ATOM 536 CE LYS A 33 8.748 -1.531 -13.021 1.00 0.00 C ATOM 537 NZ LYS A 33 8.169 -2.705 -12.343 1.00 0.00 N ATOM 0 H LYS A 33 9.166 -0.191 -7.749 1.00 0.00 H new ATOM 0 HA LYS A 33 11.480 -0.303 -9.447 1.00 0.00 H new ATOM 0 HB2 LYS A 33 8.830 1.207 -9.510 1.00 0.00 H new ATOM 0 HB3 LYS A 33 10.044 1.408 -10.757 1.00 0.00 H new ATOM 0 HG2 LYS A 33 9.914 -1.277 -10.836 1.00 0.00 H new ATOM 0 HG3 LYS A 33 8.331 -0.998 -10.137 1.00 0.00 H new ATOM 0 HD2 LYS A 33 7.476 -0.048 -12.081 1.00 0.00 H new ATOM 0 HD3 LYS A 33 9.029 0.577 -12.599 1.00 0.00 H new ATOM 0 HE2 LYS A 33 8.278 -1.390 -13.994 1.00 0.00 H new ATOM 0 HE3 LYS A 33 9.812 -1.688 -13.200 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 8.015 -3.465 -13.036 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 8.822 -3.036 -11.604 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 7.261 -2.443 -11.910 1.00 0.00 H new ATOM 551 N ASN A 34 11.109 2.237 -7.500 1.00 0.00 N ATOM 552 CA ASN A 34 11.690 3.487 -7.020 1.00 0.00 C ATOM 553 C ASN A 34 12.201 3.390 -5.600 1.00 0.00 C ATOM 554 O ASN A 34 12.179 4.393 -4.864 1.00 0.00 O ATOM 555 CB ASN A 34 10.602 4.606 -7.109 1.00 0.00 C ATOM 556 CG ASN A 34 10.359 5.248 -8.478 1.00 0.00 C ATOM 557 OD1 ASN A 34 10.974 6.234 -8.858 1.00 0.00 O ATOM 558 ND2 ASN A 34 9.438 4.742 -9.255 1.00 0.00 N ATOM 0 H ASN A 34 10.356 1.879 -6.913 1.00 0.00 H new ATOM 0 HA ASN A 34 12.549 3.720 -7.649 1.00 0.00 H new ATOM 0 HB2 ASN A 34 9.658 4.186 -6.762 1.00 0.00 H new ATOM 0 HB3 ASN A 34 10.875 5.397 -6.410 1.00 0.00 H new ATOM 0 HD21 ASN A 34 9.243 5.169 -10.160 1.00 0.00 H new ATOM 0 HD22 ASN A 34 8.914 3.920 -8.956 1.00 0.00 H new ATOM 565 N ASN A 35 12.625 2.223 -5.160 1.00 0.00 N ATOM 566 CA ASN A 35 13.308 2.043 -3.876 1.00 0.00 C ATOM 567 C ASN A 35 12.670 2.821 -2.739 1.00 0.00 C ATOM 568 O ASN A 35 13.258 3.637 -2.017 1.00 0.00 O ATOM 569 CB ASN A 35 14.819 2.366 -4.078 1.00 0.00 C ATOM 570 CG ASN A 35 15.450 3.690 -4.493 1.00 0.00 C ATOM 571 OD1 ASN A 35 16.542 3.723 -5.072 1.00 0.00 O ATOM 572 ND2 ASN A 35 14.852 4.817 -4.249 1.00 0.00 N ATOM 0 H ASN A 35 12.508 1.356 -5.684 1.00 0.00 H new ATOM 0 HA ASN A 35 13.205 1.005 -3.559 1.00 0.00 H new ATOM 0 HB2 ASN A 35 15.293 2.110 -3.130 1.00 0.00 H new ATOM 0 HB3 ASN A 35 15.168 1.642 -4.814 1.00 0.00 H new ATOM 0 HD21 ASN A 35 15.284 5.696 -4.534 1.00 0.00 H new ATOM 0 HD22 ASN A 35 13.950 4.823 -3.773 1.00 0.00 H new ATOM 579 N TRP A 36 11.410 2.492 -2.480 1.00 0.00 N ATOM 580 CA TRP A 36 10.537 3.245 -1.584 1.00 0.00 C ATOM 581 C TRP A 36 10.174 2.411 -0.377 1.00 0.00 C ATOM 582 O TRP A 36 10.448 1.201 -0.313 1.00 0.00 O ATOM 583 CB TRP A 36 9.248 3.641 -2.363 1.00 0.00 C ATOM 584 CG TRP A 36 9.389 4.831 -3.320 1.00 0.00 C ATOM 585 CD1 TRP A 36 10.423 5.789 -3.297 1.00 0.00 C ATOM 586 CD2 TRP A 36 8.558 5.193 -4.359 1.00 0.00 C ATOM 587 NE1 TRP A 36 10.253 6.757 -4.306 1.00 0.00 N ATOM 588 CE2 TRP A 36 9.088 6.369 -4.947 1.00 0.00 C ATOM 589 CE3 TRP A 36 7.389 4.585 -4.886 1.00 0.00 C ATOM 590 CZ2 TRP A 36 8.418 6.977 -6.032 1.00 0.00 C ATOM 591 CZ3 TRP A 36 6.768 5.183 -5.983 1.00 0.00 C ATOM 592 CH2 TRP A 36 7.269 6.367 -6.544 1.00 0.00 C ATOM 0 H TRP A 36 10.956 1.678 -2.895 1.00 0.00 H new ATOM 0 HA TRP A 36 11.054 4.140 -1.237 1.00 0.00 H new ATOM 0 HB2 TRP A 36 8.911 2.776 -2.935 1.00 0.00 H new ATOM 0 HB3 TRP A 36 8.465 3.870 -1.640 1.00 0.00 H new ATOM 0 HD1 TRP A 36 11.243 5.782 -2.594 1.00 0.00 H new ATOM 0 HE1 TRP A 36 10.849 7.558 -4.516 1.00 0.00 H new ATOM 0 HE3 TRP A 36 6.990 3.682 -4.449 1.00 0.00 H new ATOM 0 HZ2 TRP A 36 8.787 7.898 -6.459 1.00 0.00 H new ATOM 0 HZ3 TRP A 36 5.886 4.726 -6.408 1.00 0.00 H new ATOM 0 HH2 TRP A 36 6.759 6.814 -7.384 1.00 0.00 H new ATOM 603 N GLU A 37 9.523 3.026 0.591 1.00 0.00 N ATOM 604 CA GLU A 37 9.216 2.363 1.856 1.00 0.00 C ATOM 605 C GLU A 37 7.749 2.005 1.932 1.00 0.00 C ATOM 606 O GLU A 37 7.002 2.510 2.778 1.00 0.00 O ATOM 607 CB GLU A 37 9.640 3.308 3.015 1.00 0.00 C ATOM 608 CG GLU A 37 9.690 2.705 4.457 1.00 0.00 C ATOM 609 CD GLU A 37 10.488 1.420 4.688 1.00 0.00 C ATOM 610 OE1 GLU A 37 9.853 0.375 4.413 1.00 0.00 O ATOM 611 OE2 GLU A 37 11.640 1.415 5.102 1.00 0.00 O ATOM 0 H GLU A 37 9.192 3.989 0.531 1.00 0.00 H new ATOM 0 HA GLU A 37 9.769 1.427 1.935 1.00 0.00 H new ATOM 0 HB2 GLU A 37 10.628 3.704 2.782 1.00 0.00 H new ATOM 0 HB3 GLU A 37 8.953 4.154 3.028 1.00 0.00 H new ATOM 0 HG2 GLU A 37 10.094 3.469 5.121 1.00 0.00 H new ATOM 0 HG3 GLU A 37 8.664 2.518 4.773 1.00 0.00 H new ATOM 618 N CYS A 38 7.316 1.156 1.019 1.00 0.00 N ATOM 619 CA CYS A 38 5.960 0.615 1.024 1.00 0.00 C ATOM 620 C CYS A 38 5.519 0.199 2.410 1.00 0.00 C ATOM 621 O CYS A 38 5.799 -0.907 2.889 1.00 0.00 O ATOM 622 CB CYS A 38 5.876 -0.565 0.037 1.00 0.00 C ATOM 623 SG CYS A 38 4.132 -0.923 -0.325 1.00 0.00 S ATOM 0 H CYS A 38 7.893 0.818 0.249 1.00 0.00 H new ATOM 0 HA CYS A 38 5.276 1.402 0.705 1.00 0.00 H new ATOM 0 HB2 CYS A 38 6.408 -0.323 -0.883 1.00 0.00 H new ATOM 0 HB3 CYS A 38 6.359 -1.445 0.462 1.00 0.00 H new ATOM 628 N ARG A 39 4.783 1.080 3.062 1.00 0.00 N ATOM 629 CA ARG A 39 4.134 0.771 4.332 1.00 0.00 C ATOM 630 C ARG A 39 2.636 0.964 4.286 1.00 0.00 C ATOM 631 O ARG A 39 2.114 2.050 4.571 1.00 0.00 O ATOM 632 CB ARG A 39 4.766 1.675 5.431 1.00 0.00 C ATOM 633 CG ARG A 39 4.826 1.034 6.844 1.00 0.00 C ATOM 634 CD ARG A 39 4.482 2.048 7.949 1.00 0.00 C ATOM 635 NE ARG A 39 3.262 2.783 7.528 1.00 0.00 N ATOM 636 CZ ARG A 39 3.073 4.094 7.589 1.00 0.00 C ATOM 637 NH1 ARG A 39 3.947 4.940 8.045 1.00 0.00 N ATOM 638 NH2 ARG A 39 1.948 4.552 7.165 1.00 0.00 N ATOM 0 H ARG A 39 4.616 2.030 2.730 1.00 0.00 H new ATOM 0 HA ARG A 39 4.295 -0.284 4.555 1.00 0.00 H new ATOM 0 HB2 ARG A 39 5.777 1.942 5.125 1.00 0.00 H new ATOM 0 HB3 ARG A 39 4.196 2.602 5.492 1.00 0.00 H new ATOM 0 HG2 ARG A 39 4.132 0.195 6.892 1.00 0.00 H new ATOM 0 HG3 ARG A 39 5.824 0.632 7.018 1.00 0.00 H new ATOM 0 HD2 ARG A 39 4.312 1.537 8.897 1.00 0.00 H new ATOM 0 HD3 ARG A 39 5.310 2.740 8.104 1.00 0.00 H new ATOM 0 HE ARG A 39 2.494 2.224 7.155 1.00 0.00 H new ATOM 0 HH11 ARG A 39 4.849 4.607 8.387 1.00 0.00 H new ATOM 0 HH12 ARG A 39 3.732 5.937 8.061 1.00 0.00 H new ATOM 0 HH21 ARG A 39 1.242 3.913 6.800 1.00 0.00 H new ATOM 0 HH22 ARG A 39 1.762 5.554 7.194 1.00 0.00 H new ATOM 652 N TYR A 40 1.918 -0.110 3.997 1.00 0.00 N ATOM 653 CA TYR A 40 0.461 -0.098 4.087 1.00 0.00 C ATOM 654 C TYR A 40 0.014 -0.688 5.409 1.00 0.00 C ATOM 655 O TYR A 40 0.287 -1.846 5.748 1.00 0.00 O ATOM 656 CB TYR A 40 -0.247 -0.887 2.945 1.00 0.00 C ATOM 657 CG TYR A 40 0.535 -1.908 2.105 1.00 0.00 C ATOM 658 CD1 TYR A 40 1.226 -2.978 2.702 1.00 0.00 C ATOM 659 CD2 TYR A 40 0.228 -1.997 0.732 1.00 0.00 C ATOM 660 CE1 TYR A 40 1.591 -4.101 1.947 1.00 0.00 C ATOM 661 CE2 TYR A 40 0.599 -3.125 -0.014 1.00 0.00 C ATOM 662 CZ TYR A 40 0.953 -4.281 0.699 1.00 0.00 C ATOM 663 OH TYR A 40 0.667 -5.526 0.226 1.00 0.00 O ATOM 0 H TYR A 40 2.316 -1.000 3.699 1.00 0.00 H new ATOM 0 HA TYR A 40 0.173 0.949 3.997 1.00 0.00 H new ATOM 0 HB2 TYR A 40 -1.089 -1.415 3.392 1.00 0.00 H new ATOM 0 HB3 TYR A 40 -0.662 -0.152 2.255 1.00 0.00 H new ATOM 0 HD1 TYR A 40 1.477 -2.934 3.751 1.00 0.00 H new ATOM 0 HD2 TYR A 40 -0.299 -1.187 0.249 1.00 0.00 H new ATOM 0 HE1 TYR A 40 2.331 -4.801 2.305 1.00 0.00 H new ATOM 0 HE2 TYR A 40 0.612 -3.105 -1.094 1.00 0.00 H new ATOM 0 HH TYR A 40 0.689 -5.517 -0.754 1.00 0.00 H new ATOM 673 N SER A 41 -0.667 0.124 6.196 1.00 0.00 N ATOM 674 CA SER A 41 -0.982 -0.182 7.588 1.00 0.00 C ATOM 675 C SER A 41 -2.272 -0.950 7.744 1.00 0.00 C ATOM 676 O SER A 41 -3.365 -0.399 7.574 1.00 0.00 O ATOM 677 CB SER A 41 -1.016 1.131 8.422 1.00 0.00 C ATOM 678 OG SER A 41 0.245 1.439 9.026 1.00 0.00 O ATOM 0 H SER A 41 -1.024 1.028 5.887 1.00 0.00 H new ATOM 0 HA SER A 41 -0.192 -0.833 7.964 1.00 0.00 H new ATOM 0 HB2 SER A 41 -1.316 1.957 7.778 1.00 0.00 H new ATOM 0 HB3 SER A 41 -1.774 1.042 9.200 1.00 0.00 H new ATOM 0 HG SER A 41 0.169 2.273 9.536 1.00 0.00 H new ATOM 684 N PRO A 42 -2.178 -2.223 8.079 1.00 0.00 N ATOM 685 CA PRO A 42 -3.344 -3.170 8.364 1.00 0.00 C ATOM 686 C PRO A 42 -4.218 -2.761 9.530 1.00 0.00 C ATOM 687 O PRO A 42 -5.282 -2.148 9.354 1.00 0.00 O ATOM 688 CB PRO A 42 -2.742 -4.534 8.667 1.00 0.00 C ATOM 689 CG PRO A 42 -1.320 -4.189 9.136 1.00 0.00 C ATOM 690 CD PRO A 42 -0.929 -3.001 8.253 1.00 0.00 C ATOM 0 HA PRO A 42 -3.993 -3.162 7.489 1.00 0.00 H new ATOM 0 HB2 PRO A 42 -3.304 -5.061 9.438 1.00 0.00 H new ATOM 0 HB3 PRO A 42 -2.732 -5.175 7.786 1.00 0.00 H new ATOM 0 HG2 PRO A 42 -1.299 -3.927 10.194 1.00 0.00 H new ATOM 0 HG3 PRO A 42 -0.639 -5.029 9.003 1.00 0.00 H new ATOM 0 HD2 PRO A 42 -0.152 -2.399 8.723 1.00 0.00 H new ATOM 0 HD3 PRO A 42 -0.536 -3.336 7.293 1.00 0.00 H new ATOM 698 N LYS A 43 -3.783 -3.059 10.740 1.00 0.00 N ATOM 699 CA LYS A 43 -4.601 -2.863 11.935 1.00 0.00 C ATOM 700 C LYS A 43 -4.269 -1.556 12.617 1.00 0.00 C ATOM 701 O LYS A 43 -4.380 -1.409 13.874 1.00 0.00 O ATOM 702 CB LYS A 43 -4.394 -4.060 12.905 1.00 0.00 C ATOM 703 CG LYS A 43 -5.682 -4.475 13.659 1.00 0.00 C ATOM 704 CD LYS A 43 -5.885 -3.790 15.014 1.00 0.00 C ATOM 705 CE LYS A 43 -4.695 -4.104 15.930 1.00 0.00 C ATOM 706 NZ LYS A 43 -5.081 -3.871 17.333 1.00 0.00 N ATOM 707 OXT LYS A 43 -3.876 -0.614 11.862 1.00 0.00 O ATOM 0 H LYS A 43 -2.857 -3.443 10.928 1.00 0.00 H new ATOM 0 HA LYS A 43 -5.649 -2.818 11.639 1.00 0.00 H new ATOM 0 HB2 LYS A 43 -4.022 -4.915 12.340 1.00 0.00 H new ATOM 0 HB3 LYS A 43 -3.625 -3.799 13.632 1.00 0.00 H new ATOM 0 HG2 LYS A 43 -6.542 -4.258 13.026 1.00 0.00 H new ATOM 0 HG3 LYS A 43 -5.664 -5.554 13.813 1.00 0.00 H new ATOM 0 HD2 LYS A 43 -5.979 -2.713 14.878 1.00 0.00 H new ATOM 0 HD3 LYS A 43 -6.812 -4.135 15.473 1.00 0.00 H new ATOM 0 HE2 LYS A 43 -4.381 -5.139 15.795 1.00 0.00 H new ATOM 0 HE3 LYS A 43 -3.844 -3.476 15.667 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 -4.275 -4.084 17.955 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 -5.360 -2.877 17.456 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 -5.881 -4.488 17.580 1.00 0.00 H new TER 721 LYS A 43 HETATM 722 CD CD A 44 1.328 1.041 -3.644 1.00 0.00 CD HETATM 723 CD CD A 45 3.937 0.532 -2.284 1.00 0.00 CD