USER MOD reduce.3.24.130724 H: found=0, std=0, add=346, rem=0, adj=7 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 Single : A 1 SER N :NH3+ 180:sc= 0 (180deg=0) 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= -0.164 X(o=-0.16,f=-0.048) USER MOD Single : A 12 GLN :FLIP amide:sc= -0.412 F(o=-0.94,f=-0.41) USER MOD Single : A 13 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 17 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 18 LYS NZ :NH3+ 171:sc= 0 (180deg=-0.0304) USER MOD Single : A 21 SER OG : rot 180:sc=-0.00342 USER MOD Single : A 22 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 MET CE :methyl -147:sc= -0.0402 (180deg=-0.188) USER MOD Single : A 26 HIS : no HD1:sc= -0.195 X(o=-0.2,f=-0.011) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 LYS NZ :NH3+ 157:sc= -0.0824 (180deg=-0.506) USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 39 GLN : amide:sc= -0.0735 K(o=-0.073,f=-1.6!) USER MOD Single : A 40 GLN : amide:sc= -1.42 X(o=-1.4,f=-1.1) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 7.892 -4.583 3.889 1.00 0.00 N ATOM 2 CA SER A 1 7.188 -3.558 4.650 1.00 0.00 C ATOM 3 C SER A 1 7.346 -2.190 3.994 1.00 0.00 C ATOM 4 O SER A 1 6.363 -1.557 3.609 1.00 0.00 O ATOM 5 CB SER A 1 7.711 -3.510 6.087 1.00 0.00 C ATOM 6 OG SER A 1 7.229 -4.609 6.842 1.00 0.00 O ATOM 0 H1 SER A 1 7.771 -5.505 4.354 1.00 0.00 H new ATOM 0 H2 SER A 1 7.504 -4.627 2.925 1.00 0.00 H new ATOM 0 H3 SER A 1 8.904 -4.348 3.844 1.00 0.00 H new ATOM 0 HA SER A 1 6.129 -3.815 4.665 1.00 0.00 H new ATOM 0 HB2 SER A 1 8.801 -3.519 6.081 1.00 0.00 H new ATOM 0 HB3 SER A 1 7.402 -2.577 6.559 1.00 0.00 H new ATOM 0 HG SER A 1 7.579 -4.556 7.756 1.00 0.00 H new ATOM 12 N GLU A 2 8.591 -1.740 3.870 1.00 0.00 N ATOM 13 CA GLU A 2 8.879 -0.447 3.260 1.00 0.00 C ATOM 14 C GLU A 2 8.690 -0.505 1.747 1.00 0.00 C ATOM 15 O GLU A 2 9.467 -1.143 1.037 1.00 0.00 O ATOM 16 CB GLU A 2 10.307 -0.009 3.591 1.00 0.00 C ATOM 17 CG GLU A 2 10.497 1.499 3.585 1.00 0.00 C ATOM 18 CD GLU A 2 9.891 2.168 4.803 1.00 0.00 C ATOM 19 OE1 GLU A 2 8.649 2.155 4.931 1.00 0.00 O ATOM 20 OE2 GLU A 2 10.659 2.706 5.628 1.00 0.00 O ATOM 0 H GLU A 2 9.416 -2.252 4.184 1.00 0.00 H new ATOM 0 HA GLU A 2 8.179 0.283 3.668 1.00 0.00 H new ATOM 0 HB2 GLU A 2 10.579 -0.397 4.572 1.00 0.00 H new ATOM 0 HB3 GLU A 2 10.992 -0.456 2.870 1.00 0.00 H new ATOM 0 HG2 GLU A 2 11.562 1.727 3.542 1.00 0.00 H new ATOM 0 HG3 GLU A 2 10.045 1.915 2.684 1.00 0.00 H new ATOM 27 N LYS A 3 7.652 0.166 1.260 1.00 0.00 N ATOM 28 CA LYS A 3 7.359 0.194 -0.168 1.00 0.00 C ATOM 29 C LYS A 3 8.267 1.184 -0.890 1.00 0.00 C ATOM 30 O LYS A 3 8.855 2.080 -0.285 1.00 0.00 O ATOM 31 CB LYS A 3 5.893 0.565 -0.402 1.00 0.00 C ATOM 32 CG LYS A 3 4.969 -0.636 -0.498 1.00 0.00 C ATOM 33 CD LYS A 3 4.442 -1.045 0.867 1.00 0.00 C ATOM 34 CE LYS A 3 3.145 -1.831 0.752 1.00 0.00 C ATOM 35 NZ LYS A 3 2.313 -1.711 1.980 1.00 0.00 N ATOM 0 H LYS A 3 6.999 0.699 1.834 1.00 0.00 H new ATOM 0 HA LYS A 3 7.544 -0.802 -0.571 1.00 0.00 H new ATOM 0 HB2 LYS A 3 5.556 1.208 0.411 1.00 0.00 H new ATOM 0 HB3 LYS A 3 5.816 1.146 -1.321 1.00 0.00 H new ATOM 0 HG2 LYS A 3 4.133 -0.401 -1.156 1.00 0.00 H new ATOM 0 HG3 LYS A 3 5.504 -1.472 -0.948 1.00 0.00 H new ATOM 0 HD2 LYS A 3 5.190 -1.649 1.381 1.00 0.00 H new ATOM 0 HD3 LYS A 3 4.277 -0.156 1.476 1.00 0.00 H new ATOM 0 HE2 LYS A 3 2.578 -1.472 -0.107 1.00 0.00 H new ATOM 0 HE3 LYS A 3 3.372 -2.881 0.568 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 1.438 -2.261 1.862 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 2.844 -2.077 2.796 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 2.075 -0.712 2.142 1.00 0.00 H new ATOM 49 N PRO A 4 8.385 1.021 -2.217 1.00 0.00 N ATOM 50 CA PRO A 4 9.219 1.892 -3.050 1.00 0.00 C ATOM 51 C PRO A 4 8.644 3.299 -3.175 1.00 0.00 C ATOM 52 O PRO A 4 9.331 4.223 -3.609 1.00 0.00 O ATOM 53 CB PRO A 4 9.217 1.190 -4.410 1.00 0.00 C ATOM 54 CG PRO A 4 7.954 0.400 -4.426 1.00 0.00 C ATOM 55 CD PRO A 4 7.714 -0.026 -3.005 1.00 0.00 C ATOM 0 HA PRO A 4 10.214 2.029 -2.627 1.00 0.00 H new ATOM 0 HB2 PRO A 4 9.244 1.910 -5.228 1.00 0.00 H new ATOM 0 HB3 PRO A 4 10.089 0.546 -4.524 1.00 0.00 H new ATOM 0 HG2 PRO A 4 7.124 0.999 -4.799 1.00 0.00 H new ATOM 0 HG3 PRO A 4 8.043 -0.465 -5.083 1.00 0.00 H new ATOM 0 HD2 PRO A 4 6.650 -0.081 -2.776 1.00 0.00 H new ATOM 0 HD3 PRO A 4 8.134 -1.011 -2.804 1.00 0.00 H new ATOM 63 N GLN A 5 7.381 3.452 -2.792 1.00 0.00 N ATOM 64 CA GLN A 5 6.714 4.748 -2.860 1.00 0.00 C ATOM 65 C GLN A 5 6.800 5.475 -1.522 1.00 0.00 C ATOM 66 O GLN A 5 5.986 6.351 -1.229 1.00 0.00 O ATOM 67 CB GLN A 5 5.250 4.571 -3.266 1.00 0.00 C ATOM 68 CG GLN A 5 4.411 3.855 -2.219 1.00 0.00 C ATOM 69 CD GLN A 5 2.962 3.701 -2.638 1.00 0.00 C ATOM 70 OE1 GLN A 5 2.616 2.792 -3.393 1.00 0.00 O ATOM 71 NE2 GLN A 5 2.106 4.590 -2.149 1.00 0.00 N ATOM 0 H GLN A 5 6.799 2.696 -2.432 1.00 0.00 H new ATOM 0 HA GLN A 5 7.221 5.351 -3.613 1.00 0.00 H new ATOM 0 HB2 GLN A 5 4.814 5.551 -3.461 1.00 0.00 H new ATOM 0 HB3 GLN A 5 5.206 4.011 -4.200 1.00 0.00 H new ATOM 0 HG2 GLN A 5 4.837 2.870 -2.029 1.00 0.00 H new ATOM 0 HG3 GLN A 5 4.457 4.409 -1.281 1.00 0.00 H new ATOM 0 HE21 GLN A 5 2.436 5.327 -1.526 1.00 0.00 H new ATOM 0 HE22 GLN A 5 1.118 4.536 -2.396 1.00 0.00 H new ATOM 80 N GLN A 6 7.789 5.105 -0.716 1.00 0.00 N ATOM 81 CA GLN A 6 7.979 5.722 0.592 1.00 0.00 C ATOM 82 C GLN A 6 8.795 7.005 0.476 1.00 0.00 C ATOM 83 O GLN A 6 8.651 7.918 1.287 1.00 0.00 O ATOM 84 CB GLN A 6 8.673 4.746 1.544 1.00 0.00 C ATOM 85 CG GLN A 6 7.713 3.825 2.279 1.00 0.00 C ATOM 86 CD GLN A 6 6.924 4.544 3.355 1.00 0.00 C ATOM 87 OE1 GLN A 6 5.692 4.544 3.343 1.00 0.00 O ATOM 88 NE2 GLN A 6 7.630 5.163 4.294 1.00 0.00 N ATOM 0 H GLN A 6 8.471 4.382 -0.945 1.00 0.00 H new ATOM 0 HA GLN A 6 6.997 5.973 0.993 1.00 0.00 H new ATOM 0 HB2 GLN A 6 9.381 4.141 0.978 1.00 0.00 H new ATOM 0 HB3 GLN A 6 9.250 5.313 2.274 1.00 0.00 H new ATOM 0 HG2 GLN A 6 7.022 3.380 1.563 1.00 0.00 H new ATOM 0 HG3 GLN A 6 8.274 3.007 2.731 1.00 0.00 H new ATOM 0 HE21 GLN A 6 8.649 5.138 4.266 1.00 0.00 H new ATOM 0 HE22 GLN A 6 7.153 5.664 5.044 1.00 0.00 H new ATOM 97 N GLU A 7 9.652 7.065 -0.539 1.00 0.00 N ATOM 98 CA GLU A 7 10.491 8.237 -0.760 1.00 0.00 C ATOM 99 C GLU A 7 9.656 9.421 -1.239 1.00 0.00 C ATOM 100 O GLU A 7 9.930 10.570 -0.890 1.00 0.00 O ATOM 101 CB GLU A 7 11.585 7.923 -1.783 1.00 0.00 C ATOM 102 CG GLU A 7 12.272 6.588 -1.549 1.00 0.00 C ATOM 103 CD GLU A 7 12.759 6.425 -0.122 1.00 0.00 C ATOM 104 OE1 GLU A 7 13.186 7.433 0.478 1.00 0.00 O ATOM 105 OE2 GLU A 7 12.714 5.288 0.393 1.00 0.00 O ATOM 0 H GLU A 7 9.783 6.317 -1.220 1.00 0.00 H new ATOM 0 HA GLU A 7 10.957 8.503 0.189 1.00 0.00 H new ATOM 0 HB2 GLU A 7 11.149 7.927 -2.782 1.00 0.00 H new ATOM 0 HB3 GLU A 7 12.332 8.716 -1.758 1.00 0.00 H new ATOM 0 HG2 GLU A 7 11.580 5.781 -1.787 1.00 0.00 H new ATOM 0 HG3 GLU A 7 13.117 6.494 -2.231 1.00 0.00 H new ATOM 112 N LEU A 8 8.637 9.133 -2.041 1.00 0.00 N ATOM 113 CA LEU A 8 7.760 10.173 -2.568 1.00 0.00 C ATOM 114 C LEU A 8 7.223 11.053 -1.445 1.00 0.00 C ATOM 115 O LEU A 8 7.292 12.279 -1.518 1.00 0.00 O ATOM 116 CB LEU A 8 6.598 9.545 -3.340 1.00 0.00 C ATOM 117 CG LEU A 8 5.710 10.513 -4.121 1.00 0.00 C ATOM 118 CD1 LEU A 8 6.501 11.186 -5.232 1.00 0.00 C ATOM 119 CD2 LEU A 8 4.500 9.787 -4.690 1.00 0.00 C ATOM 0 H LEU A 8 8.398 8.188 -2.341 1.00 0.00 H new ATOM 0 HA LEU A 8 8.343 10.797 -3.246 1.00 0.00 H new ATOM 0 HB2 LEU A 8 7.005 8.813 -4.038 1.00 0.00 H new ATOM 0 HB3 LEU A 8 5.972 8.999 -2.634 1.00 0.00 H new ATOM 0 HG LEU A 8 5.357 11.284 -3.436 1.00 0.00 H new ATOM 0 HD11 LEU A 8 5.852 11.871 -5.777 1.00 0.00 H new ATOM 0 HD12 LEU A 8 7.334 11.741 -4.801 1.00 0.00 H new ATOM 0 HD13 LEU A 8 6.885 10.429 -5.916 1.00 0.00 H new ATOM 0 HD21 LEU A 8 3.879 10.492 -5.243 1.00 0.00 H new ATOM 0 HD22 LEU A 8 4.833 8.994 -5.360 1.00 0.00 H new ATOM 0 HD23 LEU A 8 3.919 9.354 -3.876 1.00 0.00 H new ATOM 131 N GLU A 9 6.690 10.418 -0.406 1.00 0.00 N ATOM 132 CA GLU A 9 6.144 11.144 0.735 1.00 0.00 C ATOM 133 C GLU A 9 7.154 12.154 1.271 1.00 0.00 C ATOM 134 O GLU A 9 6.781 13.218 1.764 1.00 0.00 O ATOM 135 CB GLU A 9 5.742 10.170 1.843 1.00 0.00 C ATOM 136 CG GLU A 9 4.657 9.190 1.429 1.00 0.00 C ATOM 137 CD GLU A 9 4.118 8.388 2.597 1.00 0.00 C ATOM 138 OE1 GLU A 9 4.791 8.346 3.648 1.00 0.00 O ATOM 139 OE2 GLU A 9 3.023 7.802 2.461 1.00 0.00 O ATOM 0 H GLU A 9 6.625 9.403 -0.331 1.00 0.00 H new ATOM 0 HA GLU A 9 5.259 11.685 0.399 1.00 0.00 H new ATOM 0 HB2 GLU A 9 6.622 9.611 2.161 1.00 0.00 H new ATOM 0 HB3 GLU A 9 5.396 10.738 2.707 1.00 0.00 H new ATOM 0 HG2 GLU A 9 3.839 9.737 0.960 1.00 0.00 H new ATOM 0 HG3 GLU A 9 5.056 8.508 0.678 1.00 0.00 H new ATOM 146 N GLU A 10 8.434 11.811 1.172 1.00 0.00 N ATOM 147 CA GLU A 10 9.498 12.686 1.650 1.00 0.00 C ATOM 148 C GLU A 10 9.699 13.866 0.703 1.00 0.00 C ATOM 149 O GLU A 10 9.901 14.999 1.138 1.00 0.00 O ATOM 150 CB GLU A 10 10.806 11.905 1.794 1.00 0.00 C ATOM 151 CG GLU A 10 10.659 10.611 2.577 1.00 0.00 C ATOM 152 CD GLU A 10 11.987 10.079 3.078 1.00 0.00 C ATOM 153 OE1 GLU A 10 12.719 10.842 3.743 1.00 0.00 O ATOM 154 OE2 GLU A 10 12.295 8.900 2.806 1.00 0.00 O ATOM 0 H GLU A 10 8.759 10.934 0.765 1.00 0.00 H new ATOM 0 HA GLU A 10 9.204 13.072 2.626 1.00 0.00 H new ATOM 0 HB2 GLU A 10 11.194 11.677 0.801 1.00 0.00 H new ATOM 0 HB3 GLU A 10 11.544 12.537 2.288 1.00 0.00 H new ATOM 0 HG2 GLU A 10 9.995 10.777 3.425 1.00 0.00 H new ATOM 0 HG3 GLU A 10 10.186 9.860 1.945 1.00 0.00 H new ATOM 161 N CYS A 11 9.643 13.590 -0.596 1.00 0.00 N ATOM 162 CA CYS A 11 9.817 14.626 -1.607 1.00 0.00 C ATOM 163 C CYS A 11 8.698 15.660 -1.525 1.00 0.00 C ATOM 164 O CYS A 11 8.953 16.863 -1.489 1.00 0.00 O ATOM 165 CB CYS A 11 9.851 14.004 -3.004 1.00 0.00 C ATOM 166 SG CYS A 11 10.757 14.993 -4.236 1.00 0.00 S ATOM 0 H CYS A 11 9.478 12.657 -0.973 1.00 0.00 H new ATOM 0 HA CYS A 11 10.766 15.128 -1.417 1.00 0.00 H new ATOM 0 HB2 CYS A 11 10.308 13.016 -2.939 1.00 0.00 H new ATOM 0 HB3 CYS A 11 8.828 13.860 -3.351 1.00 0.00 H new ATOM 171 N GLN A 12 7.458 15.180 -1.494 1.00 0.00 N ATOM 172 CA GLN A 12 6.300 16.063 -1.416 1.00 0.00 C ATOM 173 C GLN A 12 6.269 16.802 -0.082 1.00 0.00 C ATOM 174 O GLN A 12 5.993 18.000 -0.032 1.00 0.00 O ATOM 175 CB GLN A 12 5.009 15.263 -1.600 1.00 0.00 C ATOM 176 CG GLN A 12 4.977 14.446 -2.882 1.00 0.00 C ATOM 177 CD GLN A 12 3.572 14.255 -3.417 1.00 0.00 C ATOM 178 OE1 GLN A 12 3.331 14.732 -4.633 1.00 0.00 O flip ATOM 179 NE2 GLN A 12 2.711 13.686 -2.745 1.00 0.00 N flip ATOM 0 H GLN A 12 7.230 14.186 -1.522 1.00 0.00 H new ATOM 0 HA GLN A 12 6.380 16.798 -2.216 1.00 0.00 H new ATOM 0 HB2 GLN A 12 4.882 14.594 -0.749 1.00 0.00 H new ATOM 0 HB3 GLN A 12 4.162 15.949 -1.595 1.00 0.00 H new ATOM 0 HG2 GLN A 12 5.586 14.941 -3.639 1.00 0.00 H new ATOM 0 HG3 GLN A 12 5.427 13.471 -2.698 1.00 0.00 H new ATOM 0 HE21 GLN A 12 2.939 13.335 -1.815 1.00 0.00 H new ATOM 0 HE22 GLN A 12 1.769 13.566 -3.118 1.00 0.00 H new ATOM 188 N ASN A 13 6.553 16.079 0.996 1.00 0.00 N ATOM 189 CA ASN A 13 6.554 16.666 2.331 1.00 0.00 C ATOM 190 C ASN A 13 7.479 17.878 2.391 1.00 0.00 C ATOM 191 O ASN A 13 7.148 18.896 3.000 1.00 0.00 O ATOM 192 CB ASN A 13 6.988 15.628 3.367 1.00 0.00 C ATOM 193 CG ASN A 13 7.282 16.248 4.720 1.00 0.00 C ATOM 194 OD1 ASN A 13 6.437 16.930 5.299 1.00 0.00 O ATOM 195 ND2 ASN A 13 8.486 16.013 5.229 1.00 0.00 N ATOM 0 H ASN A 13 6.785 15.086 0.971 1.00 0.00 H new ATOM 0 HA ASN A 13 5.539 16.993 2.558 1.00 0.00 H new ATOM 0 HB2 ASN A 13 6.204 14.879 3.477 1.00 0.00 H new ATOM 0 HB3 ASN A 13 7.877 15.109 3.007 1.00 0.00 H new ATOM 0 HD21 ASN A 13 8.742 16.404 6.136 1.00 0.00 H new ATOM 0 HD22 ASN A 13 9.155 15.441 4.713 1.00 0.00 H new ATOM 202 N VAL A 14 8.640 17.762 1.755 1.00 0.00 N ATOM 203 CA VAL A 14 9.612 18.848 1.733 1.00 0.00 C ATOM 204 C VAL A 14 9.117 20.012 0.883 1.00 0.00 C ATOM 205 O VAL A 14 9.291 21.177 1.243 1.00 0.00 O ATOM 206 CB VAL A 14 10.973 18.373 1.190 1.00 0.00 C ATOM 207 CG1 VAL A 14 11.960 19.529 1.135 1.00 0.00 C ATOM 208 CG2 VAL A 14 11.518 17.236 2.040 1.00 0.00 C ATOM 0 H VAL A 14 8.930 16.926 1.248 1.00 0.00 H new ATOM 0 HA VAL A 14 9.736 19.181 2.763 1.00 0.00 H new ATOM 0 HB VAL A 14 10.830 18.001 0.175 1.00 0.00 H new ATOM 0 HG11 VAL A 14 12.915 19.174 0.749 1.00 0.00 H new ATOM 0 HG12 VAL A 14 11.571 20.309 0.480 1.00 0.00 H new ATOM 0 HG13 VAL A 14 12.102 19.934 2.137 1.00 0.00 H new ATOM 0 HG21 VAL A 14 12.480 16.913 1.642 1.00 0.00 H new ATOM 0 HG22 VAL A 14 11.647 17.579 3.067 1.00 0.00 H new ATOM 0 HG23 VAL A 14 10.819 16.400 2.021 1.00 0.00 H new ATOM 218 N CYS A 15 8.497 19.691 -0.247 1.00 0.00 N ATOM 219 CA CYS A 15 7.975 20.709 -1.151 1.00 0.00 C ATOM 220 C CYS A 15 6.988 21.622 -0.430 1.00 0.00 C ATOM 221 O CYS A 15 7.004 22.839 -0.614 1.00 0.00 O ATOM 222 CB CYS A 15 7.295 20.053 -2.354 1.00 0.00 C ATOM 223 SG CYS A 15 8.440 19.184 -3.473 1.00 0.00 S ATOM 0 H CYS A 15 8.343 18.732 -0.559 1.00 0.00 H new ATOM 0 HA CYS A 15 8.813 21.313 -1.501 1.00 0.00 H new ATOM 0 HB2 CYS A 15 6.548 19.345 -1.994 1.00 0.00 H new ATOM 0 HB3 CYS A 15 6.763 20.818 -2.919 1.00 0.00 H new ATOM 228 N ARG A 16 6.130 21.025 0.392 1.00 0.00 N ATOM 229 CA ARG A 16 5.135 21.784 1.140 1.00 0.00 C ATOM 230 C ARG A 16 5.805 22.703 2.158 1.00 0.00 C ATOM 231 O ARG A 16 5.210 23.679 2.613 1.00 0.00 O ATOM 232 CB ARG A 16 4.169 20.835 1.851 1.00 0.00 C ATOM 233 CG ARG A 16 3.488 19.847 0.918 1.00 0.00 C ATOM 234 CD ARG A 16 3.191 18.532 1.620 1.00 0.00 C ATOM 235 NE ARG A 16 2.929 17.452 0.672 1.00 0.00 N ATOM 236 CZ ARG A 16 2.275 16.340 0.988 1.00 0.00 C ATOM 237 NH1 ARG A 16 1.819 16.162 2.220 1.00 0.00 N ATOM 238 NH2 ARG A 16 2.076 15.403 0.070 1.00 0.00 N ATOM 0 H ARG A 16 6.104 20.019 0.556 1.00 0.00 H new ATOM 0 HA ARG A 16 4.576 22.399 0.434 1.00 0.00 H new ATOM 0 HB2 ARG A 16 4.714 20.282 2.617 1.00 0.00 H new ATOM 0 HB3 ARG A 16 3.407 21.422 2.363 1.00 0.00 H new ATOM 0 HG2 ARG A 16 2.560 20.279 0.544 1.00 0.00 H new ATOM 0 HG3 ARG A 16 4.125 19.663 0.053 1.00 0.00 H new ATOM 0 HD2 ARG A 16 4.035 18.261 2.254 1.00 0.00 H new ATOM 0 HD3 ARG A 16 2.328 18.657 2.274 1.00 0.00 H new ATOM 0 HE ARG A 16 3.267 17.558 -0.285 1.00 0.00 H new ATOM 0 HH11 ARG A 16 1.970 16.880 2.928 1.00 0.00 H new ATOM 0 HH12 ARG A 16 1.317 15.307 2.459 1.00 0.00 H new ATOM 0 HH21 ARG A 16 2.425 15.536 -0.879 1.00 0.00 H new ATOM 0 HH22 ARG A 16 1.574 14.549 0.313 1.00 0.00 H new ATOM 252 N MET A 17 7.045 22.382 2.511 1.00 0.00 N ATOM 253 CA MET A 17 7.795 23.179 3.475 1.00 0.00 C ATOM 254 C MET A 17 8.523 24.326 2.781 1.00 0.00 C ATOM 255 O MET A 17 9.257 25.084 3.417 1.00 0.00 O ATOM 256 CB MET A 17 8.799 22.301 4.224 1.00 0.00 C ATOM 257 CG MET A 17 8.211 21.607 5.441 1.00 0.00 C ATOM 258 SD MET A 17 9.439 21.293 6.723 1.00 0.00 S ATOM 259 CE MET A 17 8.907 22.441 7.991 1.00 0.00 C ATOM 0 H MET A 17 7.552 21.576 2.144 1.00 0.00 H new ATOM 0 HA MET A 17 7.088 23.600 4.190 1.00 0.00 H new ATOM 0 HB2 MET A 17 9.191 21.548 3.541 1.00 0.00 H new ATOM 0 HB3 MET A 17 9.642 22.916 4.539 1.00 0.00 H new ATOM 0 HG2 MET A 17 7.410 22.221 5.853 1.00 0.00 H new ATOM 0 HG3 MET A 17 7.762 20.662 5.134 1.00 0.00 H new ATOM 0 HE1 MET A 17 9.571 22.365 8.852 1.00 0.00 H new ATOM 0 HE2 MET A 17 8.938 23.457 7.598 1.00 0.00 H new ATOM 0 HE3 MET A 17 7.888 22.200 8.295 1.00 0.00 H new ATOM 269 N LYS A 18 8.316 24.449 1.475 1.00 0.00 N ATOM 270 CA LYS A 18 8.952 25.503 0.694 1.00 0.00 C ATOM 271 C LYS A 18 8.286 26.850 0.955 1.00 0.00 C ATOM 272 O LYS A 18 7.089 27.018 0.717 1.00 0.00 O ATOM 273 CB LYS A 18 8.889 25.171 -0.798 1.00 0.00 C ATOM 274 CG LYS A 18 9.691 23.940 -1.182 1.00 0.00 C ATOM 275 CD LYS A 18 11.155 24.089 -0.803 1.00 0.00 C ATOM 276 CE LYS A 18 12.059 23.325 -1.760 1.00 0.00 C ATOM 277 NZ LYS A 18 12.197 24.023 -3.068 1.00 0.00 N ATOM 0 H LYS A 18 7.712 23.831 0.934 1.00 0.00 H new ATOM 0 HA LYS A 18 9.996 25.568 1.001 1.00 0.00 H new ATOM 0 HB2 LYS A 18 7.848 25.020 -1.084 1.00 0.00 H new ATOM 0 HB3 LYS A 18 9.255 26.025 -1.367 1.00 0.00 H new ATOM 0 HG2 LYS A 18 9.273 23.063 -0.687 1.00 0.00 H new ATOM 0 HG3 LYS A 18 9.607 23.770 -2.255 1.00 0.00 H new ATOM 0 HD2 LYS A 18 11.428 25.144 -0.808 1.00 0.00 H new ATOM 0 HD3 LYS A 18 11.308 23.725 0.213 1.00 0.00 H new ATOM 0 HE2 LYS A 18 13.043 23.201 -1.309 1.00 0.00 H new ATOM 0 HE3 LYS A 18 11.655 22.326 -1.922 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 12.934 23.557 -3.634 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 11.292 23.985 -3.579 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 12.461 25.016 -2.906 1.00 0.00 H new ATOM 291 N ARG A 19 9.067 27.808 1.443 1.00 0.00 N ATOM 292 CA ARG A 19 8.552 29.139 1.737 1.00 0.00 C ATOM 293 C ARG A 19 8.715 30.063 0.533 1.00 0.00 C ATOM 294 O ARG A 19 9.150 31.207 0.671 1.00 0.00 O ATOM 295 CB ARG A 19 9.271 29.732 2.950 1.00 0.00 C ATOM 296 CG ARG A 19 8.369 30.564 3.847 1.00 0.00 C ATOM 297 CD ARG A 19 9.177 31.436 4.795 1.00 0.00 C ATOM 298 NE ARG A 19 9.881 30.644 5.800 1.00 0.00 N ATOM 299 CZ ARG A 19 10.715 31.165 6.694 1.00 0.00 C ATOM 300 NH1 ARG A 19 10.946 32.470 6.708 1.00 0.00 N ATOM 301 NH2 ARG A 19 11.318 30.379 7.577 1.00 0.00 N ATOM 0 H ARG A 19 10.060 27.687 1.643 1.00 0.00 H new ATOM 0 HA ARG A 19 7.489 29.048 1.963 1.00 0.00 H new ATOM 0 HB2 ARG A 19 9.705 28.922 3.536 1.00 0.00 H new ATOM 0 HB3 ARG A 19 10.097 30.353 2.604 1.00 0.00 H new ATOM 0 HG2 ARG A 19 7.724 31.193 3.233 1.00 0.00 H new ATOM 0 HG3 ARG A 19 7.718 29.905 4.422 1.00 0.00 H new ATOM 0 HD2 ARG A 19 9.898 32.021 4.224 1.00 0.00 H new ATOM 0 HD3 ARG A 19 8.513 32.144 5.291 1.00 0.00 H new ATOM 0 HE ARG A 19 9.724 29.636 5.817 1.00 0.00 H new ATOM 0 HH11 ARG A 19 10.483 33.077 6.032 1.00 0.00 H new ATOM 0 HH12 ARG A 19 11.587 32.867 7.395 1.00 0.00 H new ATOM 0 HH21 ARG A 19 11.142 29.374 7.570 1.00 0.00 H new ATOM 0 HH22 ARG A 19 11.958 30.779 8.263 1.00 0.00 H new ATOM 315 N TRP A 20 8.365 29.559 -0.644 1.00 0.00 N ATOM 316 CA TRP A 20 8.473 30.339 -1.872 1.00 0.00 C ATOM 317 C TRP A 20 7.107 30.853 -2.313 1.00 0.00 C ATOM 318 O TRP A 20 6.871 32.060 -2.353 1.00 0.00 O ATOM 319 CB TRP A 20 9.098 29.495 -2.984 1.00 0.00 C ATOM 320 CG TRP A 20 10.596 29.528 -2.985 1.00 0.00 C ATOM 321 CD1 TRP A 20 11.425 29.147 -1.969 1.00 0.00 C ATOM 322 CD2 TRP A 20 11.442 29.969 -4.053 1.00 0.00 C ATOM 323 NE1 TRP A 20 12.736 29.324 -2.341 1.00 0.00 N ATOM 324 CE2 TRP A 20 12.774 29.827 -3.615 1.00 0.00 C ATOM 325 CE3 TRP A 20 11.206 30.468 -5.336 1.00 0.00 C ATOM 326 CZ2 TRP A 20 13.861 30.167 -4.415 1.00 0.00 C ATOM 327 CZ3 TRP A 20 12.286 30.805 -6.130 1.00 0.00 C ATOM 328 CH2 TRP A 20 13.600 30.653 -5.668 1.00 0.00 C ATOM 0 H TRP A 20 8.004 28.614 -0.775 1.00 0.00 H new ATOM 0 HA TRP A 20 9.115 31.197 -1.672 1.00 0.00 H new ATOM 0 HB2 TRP A 20 8.765 28.463 -2.878 1.00 0.00 H new ATOM 0 HB3 TRP A 20 8.733 29.850 -3.948 1.00 0.00 H new ATOM 0 HD1 TRP A 20 11.098 28.763 -1.014 1.00 0.00 H new ATOM 0 HE1 TRP A 20 13.549 29.115 -1.762 1.00 0.00 H new ATOM 0 HE3 TRP A 20 10.197 30.588 -5.701 1.00 0.00 H new ATOM 0 HZ2 TRP A 20 14.874 30.052 -4.060 1.00 0.00 H new ATOM 0 HZ3 TRP A 20 12.114 31.192 -7.123 1.00 0.00 H new ATOM 0 HH2 TRP A 20 14.423 30.924 -6.313 1.00 0.00 H new ATOM 339 N SER A 21 6.211 29.929 -2.643 1.00 0.00 N ATOM 340 CA SER A 21 4.868 30.289 -3.083 1.00 0.00 C ATOM 341 C SER A 21 4.020 29.042 -3.317 1.00 0.00 C ATOM 342 O SER A 21 4.535 27.986 -3.686 1.00 0.00 O ATOM 343 CB SER A 21 4.935 31.121 -4.365 1.00 0.00 C ATOM 344 OG SER A 21 5.638 30.432 -5.385 1.00 0.00 O ATOM 0 H SER A 21 6.390 28.925 -2.614 1.00 0.00 H new ATOM 0 HA SER A 21 4.402 30.882 -2.296 1.00 0.00 H new ATOM 0 HB2 SER A 21 3.926 31.351 -4.706 1.00 0.00 H new ATOM 0 HB3 SER A 21 5.426 32.072 -4.160 1.00 0.00 H new ATOM 0 HG SER A 21 5.665 30.984 -6.194 1.00 0.00 H new ATOM 350 N THR A 22 2.715 29.172 -3.098 1.00 0.00 N ATOM 351 CA THR A 22 1.794 28.058 -3.283 1.00 0.00 C ATOM 352 C THR A 22 1.972 27.421 -4.656 1.00 0.00 C ATOM 353 O THR A 22 1.923 26.199 -4.794 1.00 0.00 O ATOM 354 CB THR A 22 0.329 28.507 -3.124 1.00 0.00 C ATOM 355 OG1 THR A 22 -0.552 27.417 -3.416 1.00 0.00 O ATOM 356 CG2 THR A 22 0.019 29.678 -4.045 1.00 0.00 C ATOM 0 H THR A 22 2.272 30.039 -2.792 1.00 0.00 H new ATOM 0 HA THR A 22 2.027 27.324 -2.511 1.00 0.00 H new ATOM 0 HB THR A 22 0.180 28.827 -2.093 1.00 0.00 H new ATOM 0 HG1 THR A 22 -1.481 27.710 -3.311 1.00 0.00 H new ATOM 0 HG21 THR A 22 -1.021 29.978 -3.915 1.00 0.00 H new ATOM 0 HG22 THR A 22 0.671 30.516 -3.800 1.00 0.00 H new ATOM 0 HG23 THR A 22 0.184 29.380 -5.080 1.00 0.00 H new ATOM 364 N GLU A 23 2.179 28.256 -5.669 1.00 0.00 N ATOM 365 CA GLU A 23 2.366 27.772 -7.032 1.00 0.00 C ATOM 366 C GLU A 23 3.602 26.882 -7.129 1.00 0.00 C ATOM 367 O GLU A 23 3.571 25.826 -7.759 1.00 0.00 O ATOM 368 CB GLU A 23 2.493 28.948 -8.002 1.00 0.00 C ATOM 369 CG GLU A 23 2.835 28.532 -9.423 1.00 0.00 C ATOM 370 CD GLU A 23 2.801 29.694 -10.396 1.00 0.00 C ATOM 371 OE1 GLU A 23 1.911 30.558 -10.257 1.00 0.00 O ATOM 372 OE2 GLU A 23 3.666 29.739 -11.296 1.00 0.00 O ATOM 0 H GLU A 23 2.221 29.270 -5.572 1.00 0.00 H new ATOM 0 HA GLU A 23 1.492 27.180 -7.303 1.00 0.00 H new ATOM 0 HB2 GLU A 23 1.555 29.503 -8.011 1.00 0.00 H new ATOM 0 HB3 GLU A 23 3.263 29.628 -7.636 1.00 0.00 H new ATOM 0 HG2 GLU A 23 3.827 28.081 -9.436 1.00 0.00 H new ATOM 0 HG3 GLU A 23 2.132 27.767 -9.752 1.00 0.00 H new ATOM 379 N MET A 24 4.688 27.318 -6.500 1.00 0.00 N ATOM 380 CA MET A 24 5.935 26.563 -6.517 1.00 0.00 C ATOM 381 C MET A 24 5.775 25.232 -5.787 1.00 0.00 C ATOM 382 O MET A 24 6.376 24.228 -6.168 1.00 0.00 O ATOM 383 CB MET A 24 7.059 27.378 -5.873 1.00 0.00 C ATOM 384 CG MET A 24 7.595 28.484 -6.767 1.00 0.00 C ATOM 385 SD MET A 24 8.815 27.890 -7.954 1.00 0.00 S ATOM 386 CE MET A 24 7.861 27.928 -9.469 1.00 0.00 C ATOM 0 H MET A 24 4.730 28.190 -5.972 1.00 0.00 H new ATOM 0 HA MET A 24 6.193 26.359 -7.556 1.00 0.00 H new ATOM 0 HB2 MET A 24 6.693 27.817 -4.945 1.00 0.00 H new ATOM 0 HB3 MET A 24 7.877 26.708 -5.608 1.00 0.00 H new ATOM 0 HG2 MET A 24 6.766 28.945 -7.304 1.00 0.00 H new ATOM 0 HG3 MET A 24 8.045 29.260 -6.148 1.00 0.00 H new ATOM 0 HE1 MET A 24 8.183 27.117 -10.122 1.00 0.00 H new ATOM 0 HE2 MET A 24 6.803 27.808 -9.236 1.00 0.00 H new ATOM 0 HE3 MET A 24 8.016 28.882 -9.973 1.00 0.00 H new ATOM 396 N VAL A 25 4.960 25.233 -4.737 1.00 0.00 N ATOM 397 CA VAL A 25 4.719 24.026 -3.956 1.00 0.00 C ATOM 398 C VAL A 25 3.995 22.971 -4.784 1.00 0.00 C ATOM 399 O VAL A 25 4.393 21.806 -4.811 1.00 0.00 O ATOM 400 CB VAL A 25 3.889 24.330 -2.694 1.00 0.00 C ATOM 401 CG1 VAL A 25 3.653 23.060 -1.891 1.00 0.00 C ATOM 402 CG2 VAL A 25 4.579 25.387 -1.845 1.00 0.00 C ATOM 0 H VAL A 25 4.456 26.056 -4.408 1.00 0.00 H new ATOM 0 HA VAL A 25 5.695 23.643 -3.657 1.00 0.00 H new ATOM 0 HB VAL A 25 2.920 24.721 -3.003 1.00 0.00 H new ATOM 0 HG11 VAL A 25 3.065 23.295 -1.004 1.00 0.00 H new ATOM 0 HG12 VAL A 25 3.113 22.337 -2.503 1.00 0.00 H new ATOM 0 HG13 VAL A 25 4.611 22.637 -1.590 1.00 0.00 H new ATOM 0 HG21 VAL A 25 3.979 25.590 -0.958 1.00 0.00 H new ATOM 0 HG22 VAL A 25 5.562 25.026 -1.544 1.00 0.00 H new ATOM 0 HG23 VAL A 25 4.690 26.303 -2.425 1.00 0.00 H new ATOM 412 N HIS A 26 2.929 23.386 -5.461 1.00 0.00 N ATOM 413 CA HIS A 26 2.150 22.477 -6.295 1.00 0.00 C ATOM 414 C HIS A 26 3.014 21.881 -7.402 1.00 0.00 C ATOM 415 O HIS A 26 3.075 20.662 -7.568 1.00 0.00 O ATOM 416 CB HIS A 26 0.953 23.208 -6.903 1.00 0.00 C ATOM 417 CG HIS A 26 -0.320 22.420 -6.849 1.00 0.00 C ATOM 418 ND1 HIS A 26 -1.205 22.347 -7.904 1.00 0.00 N ATOM 419 CD2 HIS A 26 -0.854 21.668 -5.859 1.00 0.00 C ATOM 420 CE1 HIS A 26 -2.229 21.585 -7.565 1.00 0.00 C ATOM 421 NE2 HIS A 26 -2.040 21.160 -6.329 1.00 0.00 N ATOM 0 H HIS A 26 2.585 24.346 -5.449 1.00 0.00 H new ATOM 0 HA HIS A 26 1.787 21.665 -5.665 1.00 0.00 H new ATOM 0 HB2 HIS A 26 0.809 24.152 -6.378 1.00 0.00 H new ATOM 0 HB3 HIS A 26 1.176 23.452 -7.942 1.00 0.00 H new ATOM 0 HD2 HIS A 26 -0.427 21.499 -4.881 1.00 0.00 H new ATOM 0 HE1 HIS A 26 -3.076 21.350 -8.192 1.00 0.00 H new ATOM 0 HE2 HIS A 26 -2.673 20.553 -5.808 1.00 0.00 H new ATOM 429 N ARG A 27 3.680 22.748 -8.158 1.00 0.00 N ATOM 430 CA ARG A 27 4.539 22.307 -9.251 1.00 0.00 C ATOM 431 C ARG A 27 5.593 21.325 -8.751 1.00 0.00 C ATOM 432 O ARG A 27 5.940 20.365 -9.441 1.00 0.00 O ATOM 433 CB ARG A 27 5.218 23.509 -9.910 1.00 0.00 C ATOM 434 CG ARG A 27 4.423 24.101 -11.063 1.00 0.00 C ATOM 435 CD ARG A 27 3.512 25.224 -10.592 1.00 0.00 C ATOM 436 NE ARG A 27 2.831 25.880 -11.706 1.00 0.00 N ATOM 437 CZ ARG A 27 3.449 26.655 -12.591 1.00 0.00 C ATOM 438 NH1 ARG A 27 4.753 26.870 -12.492 1.00 0.00 N ATOM 439 NH2 ARG A 27 2.761 27.216 -13.577 1.00 0.00 N ATOM 0 H ARG A 27 3.641 23.760 -8.034 1.00 0.00 H new ATOM 0 HA ARG A 27 3.916 21.800 -9.988 1.00 0.00 H new ATOM 0 HB2 ARG A 27 5.381 24.281 -9.158 1.00 0.00 H new ATOM 0 HB3 ARG A 27 6.200 23.206 -10.274 1.00 0.00 H new ATOM 0 HG2 ARG A 27 5.108 24.480 -11.822 1.00 0.00 H new ATOM 0 HG3 ARG A 27 3.826 23.320 -11.534 1.00 0.00 H new ATOM 0 HD2 ARG A 27 2.772 24.824 -9.899 1.00 0.00 H new ATOM 0 HD3 ARG A 27 4.098 25.960 -10.042 1.00 0.00 H new ATOM 0 HE ARG A 27 1.827 25.735 -11.810 1.00 0.00 H new ATOM 0 HH11 ARG A 27 5.285 26.440 -11.735 1.00 0.00 H new ATOM 0 HH12 ARG A 27 5.225 27.465 -13.173 1.00 0.00 H new ATOM 0 HH21 ARG A 27 1.757 27.052 -13.656 1.00 0.00 H new ATOM 0 HH22 ARG A 27 3.236 27.811 -14.256 1.00 0.00 H new ATOM 453 N CYS A 28 6.100 21.570 -7.547 1.00 0.00 N ATOM 454 CA CYS A 28 7.114 20.707 -6.953 1.00 0.00 C ATOM 455 C CYS A 28 6.575 19.294 -6.750 1.00 0.00 C ATOM 456 O CYS A 28 7.150 18.324 -7.241 1.00 0.00 O ATOM 457 CB CYS A 28 7.584 21.283 -5.616 1.00 0.00 C ATOM 458 SG CYS A 28 9.035 20.437 -4.911 1.00 0.00 S ATOM 0 H CYS A 28 5.825 22.360 -6.963 1.00 0.00 H new ATOM 0 HA CYS A 28 7.961 20.659 -7.638 1.00 0.00 H new ATOM 0 HB2 CYS A 28 7.822 22.338 -5.751 1.00 0.00 H new ATOM 0 HB3 CYS A 28 6.763 21.230 -4.901 1.00 0.00 H new ATOM 463 N GLU A 29 5.466 19.188 -6.024 1.00 0.00 N ATOM 464 CA GLU A 29 4.852 17.894 -5.754 1.00 0.00 C ATOM 465 C GLU A 29 4.580 17.139 -7.052 1.00 0.00 C ATOM 466 O GLU A 29 4.960 15.977 -7.200 1.00 0.00 O ATOM 467 CB GLU A 29 3.547 18.077 -4.975 1.00 0.00 C ATOM 468 CG GLU A 29 3.754 18.524 -3.538 1.00 0.00 C ATOM 469 CD GLU A 29 2.683 17.997 -2.603 1.00 0.00 C ATOM 470 OE1 GLU A 29 2.302 16.816 -2.745 1.00 0.00 O ATOM 471 OE2 GLU A 29 2.226 18.764 -1.731 1.00 0.00 O ATOM 0 H GLU A 29 4.975 19.982 -5.613 1.00 0.00 H new ATOM 0 HA GLU A 29 5.548 17.309 -5.153 1.00 0.00 H new ATOM 0 HB2 GLU A 29 2.927 18.811 -5.489 1.00 0.00 H new ATOM 0 HB3 GLU A 29 2.997 17.136 -4.978 1.00 0.00 H new ATOM 0 HG2 GLU A 29 4.731 18.185 -3.193 1.00 0.00 H new ATOM 0 HG3 GLU A 29 3.762 19.613 -3.498 1.00 0.00 H new ATOM 478 N LYS A 30 3.920 17.808 -7.992 1.00 0.00 N ATOM 479 CA LYS A 30 3.598 17.203 -9.279 1.00 0.00 C ATOM 480 C LYS A 30 4.855 16.667 -9.957 1.00 0.00 C ATOM 481 O LYS A 30 4.816 15.641 -10.637 1.00 0.00 O ATOM 482 CB LYS A 30 2.912 18.225 -10.188 1.00 0.00 C ATOM 483 CG LYS A 30 1.474 18.518 -9.798 1.00 0.00 C ATOM 484 CD LYS A 30 0.656 18.985 -10.990 1.00 0.00 C ATOM 485 CE LYS A 30 0.974 20.427 -11.353 1.00 0.00 C ATOM 486 NZ LYS A 30 0.086 20.936 -12.435 1.00 0.00 N ATOM 0 H LYS A 30 3.598 18.770 -7.886 1.00 0.00 H new ATOM 0 HA LYS A 30 2.918 16.370 -9.101 1.00 0.00 H new ATOM 0 HB2 LYS A 30 3.481 19.154 -10.170 1.00 0.00 H new ATOM 0 HB3 LYS A 30 2.934 17.858 -11.214 1.00 0.00 H new ATOM 0 HG2 LYS A 30 1.021 17.622 -9.374 1.00 0.00 H new ATOM 0 HG3 LYS A 30 1.455 19.282 -9.021 1.00 0.00 H new ATOM 0 HD2 LYS A 30 0.857 18.340 -11.846 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -0.406 18.891 -10.763 1.00 0.00 H new ATOM 0 HE2 LYS A 30 0.867 21.056 -10.469 1.00 0.00 H new ATOM 0 HE3 LYS A 30 2.014 20.500 -11.672 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 0.335 21.922 -12.653 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 0.207 20.352 -13.287 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -0.905 20.890 -12.121 1.00 0.00 H new ATOM 500 N LYS A 31 5.969 17.365 -9.767 1.00 0.00 N ATOM 501 CA LYS A 31 7.238 16.959 -10.358 1.00 0.00 C ATOM 502 C LYS A 31 7.753 15.676 -9.713 1.00 0.00 C ATOM 503 O LYS A 31 8.076 14.709 -10.403 1.00 0.00 O ATOM 504 CB LYS A 31 8.276 18.073 -10.204 1.00 0.00 C ATOM 505 CG LYS A 31 8.351 19.004 -11.402 1.00 0.00 C ATOM 506 CD LYS A 31 9.346 20.129 -11.171 1.00 0.00 C ATOM 507 CE LYS A 31 10.765 19.696 -11.508 1.00 0.00 C ATOM 508 NZ LYS A 31 10.930 19.418 -12.962 1.00 0.00 N ATOM 0 H LYS A 31 6.019 18.216 -9.207 1.00 0.00 H new ATOM 0 HA LYS A 31 7.072 16.770 -11.419 1.00 0.00 H new ATOM 0 HB2 LYS A 31 8.040 18.657 -9.315 1.00 0.00 H new ATOM 0 HB3 LYS A 31 9.256 17.625 -10.041 1.00 0.00 H new ATOM 0 HG2 LYS A 31 8.640 18.437 -12.287 1.00 0.00 H new ATOM 0 HG3 LYS A 31 7.365 19.424 -11.600 1.00 0.00 H new ATOM 0 HD2 LYS A 31 9.072 20.989 -11.782 1.00 0.00 H new ATOM 0 HD3 LYS A 31 9.300 20.449 -10.130 1.00 0.00 H new ATOM 0 HE2 LYS A 31 11.464 20.476 -11.206 1.00 0.00 H new ATOM 0 HE3 LYS A 31 11.017 18.803 -10.937 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 11.933 19.510 -13.221 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 10.606 18.452 -13.170 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 10.367 20.098 -13.512 1.00 0.00 H new ATOM 522 N CYS A 32 7.826 15.675 -8.386 1.00 0.00 N ATOM 523 CA CYS A 32 8.299 14.511 -7.647 1.00 0.00 C ATOM 524 C CYS A 32 7.456 13.281 -7.970 1.00 0.00 C ATOM 525 O CYS A 32 7.924 12.149 -7.858 1.00 0.00 O ATOM 526 CB CYS A 32 8.264 14.787 -6.143 1.00 0.00 C ATOM 527 SG CYS A 32 9.596 15.882 -5.556 1.00 0.00 S ATOM 0 H CYS A 32 7.563 16.468 -7.801 1.00 0.00 H new ATOM 0 HA CYS A 32 9.327 14.313 -7.949 1.00 0.00 H new ATOM 0 HB2 CYS A 32 7.303 15.234 -5.889 1.00 0.00 H new ATOM 0 HB3 CYS A 32 8.326 13.839 -5.609 1.00 0.00 H new ATOM 532 N GLU A 33 6.210 13.514 -8.372 1.00 0.00 N ATOM 533 CA GLU A 33 5.301 12.425 -8.710 1.00 0.00 C ATOM 534 C GLU A 33 5.651 11.828 -10.070 1.00 0.00 C ATOM 535 O GLU A 33 5.769 10.611 -10.213 1.00 0.00 O ATOM 536 CB GLU A 33 3.854 12.922 -8.716 1.00 0.00 C ATOM 537 CG GLU A 33 2.989 12.265 -9.778 1.00 0.00 C ATOM 538 CD GLU A 33 2.919 10.758 -9.623 1.00 0.00 C ATOM 539 OE1 GLU A 33 3.115 10.267 -8.492 1.00 0.00 O ATOM 540 OE2 GLU A 33 2.668 10.069 -10.635 1.00 0.00 O ATOM 0 H GLU A 33 5.808 14.446 -8.471 1.00 0.00 H new ATOM 0 HA GLU A 33 5.407 11.648 -7.953 1.00 0.00 H new ATOM 0 HB2 GLU A 33 3.412 12.740 -7.736 1.00 0.00 H new ATOM 0 HB3 GLU A 33 3.850 14.001 -8.872 1.00 0.00 H new ATOM 0 HG2 GLU A 33 1.982 12.679 -9.728 1.00 0.00 H new ATOM 0 HG3 GLU A 33 3.385 12.507 -10.764 1.00 0.00 H new ATOM 547 N GLU A 34 5.813 12.693 -11.066 1.00 0.00 N ATOM 548 CA GLU A 34 6.147 12.251 -12.415 1.00 0.00 C ATOM 549 C GLU A 34 7.563 11.683 -12.467 1.00 0.00 C ATOM 550 O GLU A 34 7.819 10.682 -13.135 1.00 0.00 O ATOM 551 CB GLU A 34 6.015 13.411 -13.404 1.00 0.00 C ATOM 552 CG GLU A 34 6.829 14.635 -13.019 1.00 0.00 C ATOM 553 CD GLU A 34 6.682 15.770 -14.013 1.00 0.00 C ATOM 554 OE1 GLU A 34 5.533 16.098 -14.375 1.00 0.00 O ATOM 555 OE2 GLU A 34 7.718 16.331 -14.430 1.00 0.00 O ATOM 0 H GLU A 34 5.718 13.704 -10.964 1.00 0.00 H new ATOM 0 HA GLU A 34 5.447 11.463 -12.695 1.00 0.00 H new ATOM 0 HB2 GLU A 34 6.328 13.073 -14.392 1.00 0.00 H new ATOM 0 HB3 GLU A 34 4.965 13.693 -13.482 1.00 0.00 H new ATOM 0 HG2 GLU A 34 6.517 14.978 -12.033 1.00 0.00 H new ATOM 0 HG3 GLU A 34 7.880 14.358 -12.942 1.00 0.00 H new ATOM 562 N LYS A 35 8.480 12.332 -11.757 1.00 0.00 N ATOM 563 CA LYS A 35 9.870 11.893 -11.719 1.00 0.00 C ATOM 564 C LYS A 35 9.997 10.548 -11.011 1.00 0.00 C ATOM 565 O LYS A 35 11.013 9.864 -11.135 1.00 0.00 O ATOM 566 CB LYS A 35 10.737 12.938 -11.012 1.00 0.00 C ATOM 567 CG LYS A 35 11.918 13.410 -11.842 1.00 0.00 C ATOM 568 CD LYS A 35 11.467 14.249 -13.026 1.00 0.00 C ATOM 569 CE LYS A 35 12.654 14.793 -13.807 1.00 0.00 C ATOM 570 NZ LYS A 35 13.128 13.829 -14.839 1.00 0.00 N ATOM 0 H LYS A 35 8.285 13.164 -11.200 1.00 0.00 H new ATOM 0 HA LYS A 35 10.216 11.777 -12.746 1.00 0.00 H new ATOM 0 HB2 LYS A 35 10.118 13.797 -10.754 1.00 0.00 H new ATOM 0 HB3 LYS A 35 11.106 12.519 -10.076 1.00 0.00 H new ATOM 0 HG2 LYS A 35 12.593 13.994 -11.217 1.00 0.00 H new ATOM 0 HG3 LYS A 35 12.481 12.548 -12.199 1.00 0.00 H new ATOM 0 HD2 LYS A 35 10.843 13.645 -13.684 1.00 0.00 H new ATOM 0 HD3 LYS A 35 10.852 15.077 -12.674 1.00 0.00 H new ATOM 0 HE2 LYS A 35 12.374 15.731 -14.287 1.00 0.00 H new ATOM 0 HE3 LYS A 35 13.469 15.018 -13.119 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 13.937 14.237 -15.349 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 13.419 12.943 -14.379 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 12.358 13.633 -15.511 1.00 0.00 H new ATOM 584 N PHE A 36 8.959 10.174 -10.270 1.00 0.00 N ATOM 585 CA PHE A 36 8.955 8.910 -9.544 1.00 0.00 C ATOM 586 C PHE A 36 8.728 7.737 -10.494 1.00 0.00 C ATOM 587 O PHE A 36 9.192 6.625 -10.245 1.00 0.00 O ATOM 588 CB PHE A 36 7.871 8.921 -8.463 1.00 0.00 C ATOM 589 CG PHE A 36 8.342 8.399 -7.136 1.00 0.00 C ATOM 590 CD1 PHE A 36 8.998 9.230 -6.243 1.00 0.00 C ATOM 591 CD2 PHE A 36 8.128 7.077 -6.782 1.00 0.00 C ATOM 592 CE1 PHE A 36 9.433 8.752 -5.021 1.00 0.00 C ATOM 593 CE2 PHE A 36 8.560 6.593 -5.562 1.00 0.00 C ATOM 594 CZ PHE A 36 9.212 7.432 -4.680 1.00 0.00 C ATOM 0 H PHE A 36 8.110 10.728 -10.157 1.00 0.00 H new ATOM 0 HA PHE A 36 9.930 8.789 -9.071 1.00 0.00 H new ATOM 0 HB2 PHE A 36 7.507 9.941 -8.335 1.00 0.00 H new ATOM 0 HB3 PHE A 36 7.026 8.321 -8.801 1.00 0.00 H new ATOM 0 HD1 PHE A 36 9.172 10.263 -6.504 1.00 0.00 H new ATOM 0 HD2 PHE A 36 7.618 6.417 -7.468 1.00 0.00 H new ATOM 0 HE1 PHE A 36 9.945 9.410 -4.334 1.00 0.00 H new ATOM 0 HE2 PHE A 36 8.388 5.560 -5.299 1.00 0.00 H new ATOM 0 HZ PHE A 36 9.549 7.057 -3.725 1.00 0.00 H new ATOM 604 N GLU A 37 8.012 7.996 -11.584 1.00 0.00 N ATOM 605 CA GLU A 37 7.722 6.962 -12.570 1.00 0.00 C ATOM 606 C GLU A 37 9.002 6.489 -13.254 1.00 0.00 C ATOM 607 O GLU A 37 9.681 7.263 -13.929 1.00 0.00 O ATOM 608 CB GLU A 37 6.736 7.486 -13.616 1.00 0.00 C ATOM 609 CG GLU A 37 5.281 7.351 -13.202 1.00 0.00 C ATOM 610 CD GLU A 37 4.784 5.920 -13.271 1.00 0.00 C ATOM 611 OE1 GLU A 37 5.461 5.087 -13.909 1.00 0.00 O ATOM 612 OE2 GLU A 37 3.719 5.633 -12.686 1.00 0.00 O ATOM 0 H GLU A 37 7.623 8.912 -11.806 1.00 0.00 H new ATOM 0 HA GLU A 37 7.273 6.115 -12.050 1.00 0.00 H new ATOM 0 HB2 GLU A 37 6.953 8.536 -13.814 1.00 0.00 H new ATOM 0 HB3 GLU A 37 6.891 6.947 -14.551 1.00 0.00 H new ATOM 0 HG2 GLU A 37 5.161 7.725 -12.185 1.00 0.00 H new ATOM 0 HG3 GLU A 37 4.664 7.977 -13.847 1.00 0.00 H new ATOM 619 N ARG A 38 9.325 5.213 -13.073 1.00 0.00 N ATOM 620 CA ARG A 38 10.523 4.636 -13.670 1.00 0.00 C ATOM 621 C ARG A 38 10.318 4.377 -15.160 1.00 0.00 C ATOM 622 O ARG A 38 9.233 3.984 -15.587 1.00 0.00 O ATOM 623 CB ARG A 38 10.895 3.332 -12.962 1.00 0.00 C ATOM 624 CG ARG A 38 11.803 3.530 -11.759 1.00 0.00 C ATOM 625 CD ARG A 38 11.001 3.749 -10.486 1.00 0.00 C ATOM 626 NE ARG A 38 11.825 4.288 -9.406 1.00 0.00 N ATOM 627 CZ ARG A 38 11.388 4.456 -8.163 1.00 0.00 C ATOM 628 NH1 ARG A 38 10.144 4.128 -7.844 1.00 0.00 N ATOM 629 NH2 ARG A 38 12.198 4.953 -7.236 1.00 0.00 N ATOM 0 H ARG A 38 8.774 4.559 -12.518 1.00 0.00 H new ATOM 0 HA ARG A 38 11.337 5.351 -13.551 1.00 0.00 H new ATOM 0 HB2 ARG A 38 9.983 2.831 -12.639 1.00 0.00 H new ATOM 0 HB3 ARG A 38 11.388 2.670 -13.674 1.00 0.00 H new ATOM 0 HG2 ARG A 38 12.446 2.658 -11.640 1.00 0.00 H new ATOM 0 HG3 ARG A 38 12.455 4.386 -11.931 1.00 0.00 H new ATOM 0 HD2 ARG A 38 10.177 4.433 -10.690 1.00 0.00 H new ATOM 0 HD3 ARG A 38 10.560 2.804 -10.168 1.00 0.00 H new ATOM 0 HE ARG A 38 12.788 4.549 -9.618 1.00 0.00 H new ATOM 0 HH11 ARG A 38 9.519 3.745 -8.554 1.00 0.00 H new ATOM 0 HH12 ARG A 38 9.811 4.258 -6.889 1.00 0.00 H new ATOM 0 HH21 ARG A 38 13.156 5.206 -7.478 1.00 0.00 H new ATOM 0 HH22 ARG A 38 11.862 5.082 -6.281 1.00 0.00 H new ATOM 643 N GLN A 39 11.368 4.601 -15.944 1.00 0.00 N ATOM 644 CA GLN A 39 11.302 4.394 -17.386 1.00 0.00 C ATOM 645 C GLN A 39 10.235 5.283 -18.015 1.00 0.00 C ATOM 646 O GLN A 39 9.589 4.898 -18.990 1.00 0.00 O ATOM 647 CB GLN A 39 11.008 2.926 -17.698 1.00 0.00 C ATOM 648 CG GLN A 39 11.886 2.350 -18.798 1.00 0.00 C ATOM 649 CD GLN A 39 11.359 1.036 -19.338 1.00 0.00 C ATOM 650 OE1 GLN A 39 10.184 0.708 -19.167 1.00 0.00 O ATOM 651 NE2 GLN A 39 12.226 0.275 -19.995 1.00 0.00 N ATOM 0 H GLN A 39 12.274 4.926 -15.605 1.00 0.00 H new ATOM 0 HA GLN A 39 12.269 4.662 -17.811 1.00 0.00 H new ATOM 0 HB2 GLN A 39 11.142 2.336 -16.791 1.00 0.00 H new ATOM 0 HB3 GLN A 39 9.962 2.828 -17.990 1.00 0.00 H new ATOM 0 HG2 GLN A 39 11.960 3.070 -19.613 1.00 0.00 H new ATOM 0 HG3 GLN A 39 12.894 2.201 -18.412 1.00 0.00 H new ATOM 0 HE21 GLN A 39 13.190 0.586 -20.113 1.00 0.00 H new ATOM 0 HE22 GLN A 39 11.928 -0.621 -20.382 1.00 0.00 H new ATOM 660 N GLN A 40 10.055 6.473 -17.451 1.00 0.00 N ATOM 661 CA GLN A 40 9.065 7.417 -17.958 1.00 0.00 C ATOM 662 C GLN A 40 9.545 8.067 -19.251 1.00 0.00 C ATOM 663 O GLN A 40 10.669 7.833 -19.695 1.00 0.00 O ATOM 664 CB GLN A 40 8.772 8.492 -16.910 1.00 0.00 C ATOM 665 CG GLN A 40 9.814 9.597 -16.865 1.00 0.00 C ATOM 666 CD GLN A 40 11.204 9.076 -16.556 1.00 0.00 C ATOM 667 OE1 GLN A 40 12.017 8.872 -17.457 1.00 0.00 O ATOM 668 NE2 GLN A 40 11.484 8.859 -15.276 1.00 0.00 N ATOM 0 H GLN A 40 10.581 6.806 -16.643 1.00 0.00 H new ATOM 0 HA GLN A 40 8.148 6.866 -18.169 1.00 0.00 H new ATOM 0 HB2 GLN A 40 7.796 8.932 -17.116 1.00 0.00 H new ATOM 0 HB3 GLN A 40 8.709 8.023 -15.928 1.00 0.00 H new ATOM 0 HG2 GLN A 40 9.829 10.116 -17.823 1.00 0.00 H new ATOM 0 HG3 GLN A 40 9.529 10.330 -16.110 1.00 0.00 H new ATOM 0 HE21 GLN A 40 10.779 9.042 -14.562 1.00 0.00 H new ATOM 0 HE22 GLN A 40 12.404 8.509 -15.007 1.00 0.00 H new ATOM 677 N ARG A 41 8.686 8.885 -19.850 1.00 0.00 N ATOM 678 CA ARG A 41 9.021 9.568 -21.094 1.00 0.00 C ATOM 679 C ARG A 41 8.174 10.824 -21.270 1.00 0.00 C ATOM 680 O ARG A 41 7.115 10.961 -20.657 1.00 0.00 O ATOM 681 CB ARG A 41 8.818 8.631 -22.286 1.00 0.00 C ATOM 682 CG ARG A 41 9.999 8.596 -23.242 1.00 0.00 C ATOM 683 CD ARG A 41 10.212 9.943 -23.914 1.00 0.00 C ATOM 684 NE ARG A 41 10.745 9.802 -25.266 1.00 0.00 N ATOM 685 CZ ARG A 41 11.027 10.832 -26.056 1.00 0.00 C ATOM 686 NH1 ARG A 41 10.829 12.072 -25.631 1.00 0.00 N ATOM 687 NH2 ARG A 41 11.510 10.623 -27.275 1.00 0.00 N ATOM 0 H ARG A 41 7.753 9.091 -19.494 1.00 0.00 H new ATOM 0 HA ARG A 41 10.070 9.862 -21.047 1.00 0.00 H new ATOM 0 HB2 ARG A 41 8.630 7.623 -21.917 1.00 0.00 H new ATOM 0 HB3 ARG A 41 7.928 8.941 -22.833 1.00 0.00 H new ATOM 0 HG2 ARG A 41 10.900 8.313 -22.698 1.00 0.00 H new ATOM 0 HG3 ARG A 41 9.831 7.832 -24.001 1.00 0.00 H new ATOM 0 HD2 ARG A 41 9.266 10.483 -23.952 1.00 0.00 H new ATOM 0 HD3 ARG A 41 10.897 10.543 -23.315 1.00 0.00 H new ATOM 0 HE ARG A 41 10.910 8.861 -25.623 1.00 0.00 H new ATOM 0 HH11 ARG A 41 10.459 12.237 -24.695 1.00 0.00 H new ATOM 0 HH12 ARG A 41 11.047 12.861 -26.240 1.00 0.00 H new ATOM 0 HH21 ARG A 41 11.665 9.671 -27.606 1.00 0.00 H new ATOM 0 HH22 ARG A 41 11.726 11.415 -27.881 1.00 0.00 H new TER 701 ARG A 41