USER MOD reduce.3.24.130724 H: found=0, std=0, add=331, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 331 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 NoAdj-H: A 35 HIS HE2 : A 35 HIS NE2 : A 101 ZNZN :(H bumps) USER MOD NoAdj-H: A 39 HIS HD1 : A 39 HIS ND1 : A 101 ZNZN :(H bumps) USER MOD Single : A 1 ASN : amide:sc= -0.0212 X(o=-0.021,f=-0.021) USER MOD Single : A 1 ASN N :NH3+ -127:sc= 0.0206 (180deg=-0.0205) USER MOD Single : A 3 ASN : amide:sc= -0.077 X(o=-0.077,f=0) USER MOD Single : A 5 GLN : amide:sc= 0 K(o=0,f=-0.74) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 GLN : amide:sc= -0.877 K(o=-0.88,f=-1.9!) USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 22 LYS NZ :NH3+ -174:sc=-0.000261 (180deg=-0.0567) USER MOD Single : A 25 LYS NZ :NH3+ -145:sc= 1.26 (180deg=1.14) USER MOD Single : A 30 THR OG1 : rot -39:sc= 0.476 USER MOD Single : A 38 ASN : amide:sc= -0.198 X(o=-0.2,f=-0.2) USER MOD Single : A 40 CYS SG : rot -53:sc= 0.992 USER MOD Single : A 44 SER OG : rot 180:sc= -0.003 USER MOD ----------------------------------------------------------------- ATOM 1 N ASN A 1 -2.692 -2.665 -25.162 1.00 0.00 N ATOM 2 CA ASN A 1 -1.835 -1.967 -26.118 1.00 0.00 C ATOM 3 C ASN A 1 -1.715 -2.830 -27.349 1.00 0.00 C ATOM 4 O ASN A 1 -1.609 -4.055 -27.215 1.00 0.00 O ATOM 5 CB ASN A 1 -0.429 -1.738 -25.529 1.00 0.00 C ATOM 6 CG ASN A 1 -0.423 -0.931 -24.243 1.00 0.00 C ATOM 7 OD1 ASN A 1 -0.553 -1.483 -23.160 1.00 0.00 O ATOM 8 ND2 ASN A 1 -0.251 0.362 -24.340 1.00 0.00 N ATOM 0 H1 ASN A 1 -3.462 -2.034 -24.861 1.00 0.00 H new ATOM 0 H2 ASN A 1 -3.094 -3.513 -25.611 1.00 0.00 H new ATOM 0 H3 ASN A 1 -2.130 -2.946 -24.333 1.00 0.00 H new ATOM 0 HA ASN A 1 -2.271 -0.997 -26.355 1.00 0.00 H new ATOM 0 HB2 ASN A 1 0.037 -2.705 -25.341 1.00 0.00 H new ATOM 0 HB3 ASN A 1 0.185 -1.226 -26.270 1.00 0.00 H new ATOM 0 HD21 ASN A 1 -0.223 0.937 -23.498 1.00 0.00 H new ATOM 0 HD22 ASN A 1 -0.145 0.795 -25.257 1.00 0.00 H new ATOM 17 N PRO A 2 -1.775 -2.238 -28.573 1.00 0.00 N ATOM 18 CA PRO A 2 -1.604 -2.987 -29.834 1.00 0.00 C ATOM 19 C PRO A 2 -0.291 -3.760 -29.829 1.00 0.00 C ATOM 20 O PRO A 2 -0.234 -4.929 -30.212 1.00 0.00 O ATOM 21 CB PRO A 2 -1.578 -1.890 -30.899 1.00 0.00 C ATOM 22 CG PRO A 2 -2.364 -0.784 -30.298 1.00 0.00 C ATOM 23 CD PRO A 2 -2.051 -0.808 -28.830 1.00 0.00 C ATOM 0 HA PRO A 2 -2.389 -3.725 -29.999 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -0.558 -1.578 -31.125 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -2.021 -2.232 -31.834 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -2.091 0.174 -30.740 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -3.431 -0.923 -30.472 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -1.192 -0.182 -28.590 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -2.887 -0.445 -28.233 1.00 0.00 H new ATOM 31 N ASN A 3 0.752 -3.111 -29.391 1.00 0.00 N ATOM 32 CA ASN A 3 2.011 -3.763 -29.211 1.00 0.00 C ATOM 33 C ASN A 3 2.268 -3.813 -27.732 1.00 0.00 C ATOM 34 O ASN A 3 2.484 -2.777 -27.100 1.00 0.00 O ATOM 35 CB ASN A 3 3.151 -3.016 -29.916 1.00 0.00 C ATOM 36 CG ASN A 3 4.481 -3.755 -29.803 1.00 0.00 C ATOM 37 OD1 ASN A 3 4.838 -4.559 -30.669 1.00 0.00 O ATOM 38 ND2 ASN A 3 5.215 -3.505 -28.745 1.00 0.00 N ATOM 0 H ASN A 3 0.750 -2.120 -29.151 1.00 0.00 H new ATOM 0 HA ASN A 3 1.975 -4.761 -29.649 1.00 0.00 H new ATOM 0 HB2 ASN A 3 2.900 -2.883 -30.968 1.00 0.00 H new ATOM 0 HB3 ASN A 3 3.253 -2.020 -29.484 1.00 0.00 H new ATOM 0 HD21 ASN A 3 6.109 -3.981 -28.620 1.00 0.00 H new ATOM 0 HD22 ASN A 3 4.892 -2.835 -28.047 1.00 0.00 H new ATOM 45 N ALA A 4 2.200 -4.968 -27.171 1.00 0.00 N ATOM 46 CA ALA A 4 2.403 -5.122 -25.762 1.00 0.00 C ATOM 47 C ALA A 4 3.435 -6.183 -25.522 1.00 0.00 C ATOM 48 O ALA A 4 3.549 -7.131 -26.308 1.00 0.00 O ATOM 49 CB ALA A 4 1.097 -5.462 -25.064 1.00 0.00 C ATOM 0 H ALA A 4 2.003 -5.836 -27.669 1.00 0.00 H new ATOM 0 HA ALA A 4 2.761 -4.180 -25.345 1.00 0.00 H new ATOM 0 HB1 ALA A 4 1.275 -5.575 -23.994 1.00 0.00 H new ATOM 0 HB2 ALA A 4 0.377 -4.661 -25.230 1.00 0.00 H new ATOM 0 HB3 ALA A 4 0.702 -6.395 -25.466 1.00 0.00 H new ATOM 55 N GLN A 5 4.200 -6.028 -24.482 1.00 0.00 N ATOM 56 CA GLN A 5 5.219 -6.982 -24.172 1.00 0.00 C ATOM 57 C GLN A 5 4.636 -8.162 -23.414 1.00 0.00 C ATOM 58 O GLN A 5 3.590 -8.037 -22.755 1.00 0.00 O ATOM 59 CB GLN A 5 6.381 -6.343 -23.402 1.00 0.00 C ATOM 60 CG GLN A 5 6.043 -5.790 -22.019 1.00 0.00 C ATOM 61 CD GLN A 5 7.267 -5.205 -21.338 1.00 0.00 C ATOM 62 OE1 GLN A 5 8.177 -4.707 -21.997 1.00 0.00 O ATOM 63 NE2 GLN A 5 7.323 -5.276 -20.044 1.00 0.00 N ATOM 0 H GLN A 5 4.136 -5.245 -23.832 1.00 0.00 H new ATOM 0 HA GLN A 5 5.626 -7.351 -25.114 1.00 0.00 H new ATOM 0 HB2 GLN A 5 7.170 -7.087 -23.291 1.00 0.00 H new ATOM 0 HB3 GLN A 5 6.789 -5.533 -24.006 1.00 0.00 H new ATOM 0 HG2 GLN A 5 5.275 -5.022 -22.111 1.00 0.00 H new ATOM 0 HG3 GLN A 5 5.626 -6.585 -21.400 1.00 0.00 H new ATOM 0 HE21 GLN A 5 6.553 -5.695 -19.522 1.00 0.00 H new ATOM 0 HE22 GLN A 5 8.137 -4.913 -19.548 1.00 0.00 H new ATOM 72 N LEU A 6 5.277 -9.292 -23.551 1.00 0.00 N ATOM 73 CA LEU A 6 4.885 -10.516 -22.884 1.00 0.00 C ATOM 74 C LEU A 6 4.944 -10.319 -21.378 1.00 0.00 C ATOM 75 O LEU A 6 5.948 -9.809 -20.858 1.00 0.00 O ATOM 76 CB LEU A 6 5.841 -11.648 -23.298 1.00 0.00 C ATOM 77 CG LEU A 6 5.605 -13.029 -22.665 1.00 0.00 C ATOM 78 CD1 LEU A 6 4.269 -13.614 -23.096 1.00 0.00 C ATOM 79 CD2 LEU A 6 6.748 -13.971 -23.013 1.00 0.00 C ATOM 0 H LEU A 6 6.103 -9.395 -24.140 1.00 0.00 H new ATOM 0 HA LEU A 6 3.866 -10.778 -23.170 1.00 0.00 H new ATOM 0 HB2 LEU A 6 5.786 -11.758 -24.381 1.00 0.00 H new ATOM 0 HB3 LEU A 6 6.858 -11.336 -23.060 1.00 0.00 H new ATOM 0 HG LEU A 6 5.574 -12.905 -21.582 1.00 0.00 H new ATOM 0 HD11 LEU A 6 4.132 -14.590 -22.631 1.00 0.00 H new ATOM 0 HD12 LEU A 6 3.463 -12.949 -22.786 1.00 0.00 H new ATOM 0 HD13 LEU A 6 4.252 -13.723 -24.180 1.00 0.00 H new ATOM 0 HD21 LEU A 6 6.568 -14.945 -22.558 1.00 0.00 H new ATOM 0 HD22 LEU A 6 6.811 -14.082 -24.095 1.00 0.00 H new ATOM 0 HD23 LEU A 6 7.685 -13.562 -22.635 1.00 0.00 H new ATOM 91 N ILE A 7 3.877 -10.674 -20.699 1.00 0.00 N ATOM 92 CA ILE A 7 3.842 -10.588 -19.260 1.00 0.00 C ATOM 93 C ILE A 7 4.643 -11.750 -18.707 1.00 0.00 C ATOM 94 O ILE A 7 4.185 -12.899 -18.709 1.00 0.00 O ATOM 95 CB ILE A 7 2.384 -10.605 -18.704 1.00 0.00 C ATOM 96 CG1 ILE A 7 1.583 -9.398 -19.236 1.00 0.00 C ATOM 97 CG2 ILE A 7 2.366 -10.629 -17.169 1.00 0.00 C ATOM 98 CD1 ILE A 7 2.140 -8.038 -18.840 1.00 0.00 C ATOM 0 H ILE A 7 3.019 -11.026 -21.124 1.00 0.00 H new ATOM 0 HA ILE A 7 4.275 -9.638 -18.946 1.00 0.00 H new ATOM 0 HB ILE A 7 1.909 -11.521 -19.056 1.00 0.00 H new ATOM 0 HG12 ILE A 7 1.544 -9.456 -20.324 1.00 0.00 H new ATOM 0 HG13 ILE A 7 0.557 -9.474 -18.876 1.00 0.00 H new ATOM 0 HG21 ILE A 7 1.334 -10.640 -16.817 1.00 0.00 H new ATOM 0 HG22 ILE A 7 2.881 -11.522 -16.813 1.00 0.00 H new ATOM 0 HG23 ILE A 7 2.870 -9.742 -16.785 1.00 0.00 H new ATOM 0 HD11 ILE A 7 1.512 -7.252 -19.259 1.00 0.00 H new ATOM 0 HD12 ILE A 7 2.152 -7.952 -17.753 1.00 0.00 H new ATOM 0 HD13 ILE A 7 3.155 -7.935 -19.224 1.00 0.00 H new ATOM 110 N GLU A 8 5.843 -11.454 -18.300 1.00 0.00 N ATOM 111 CA GLU A 8 6.774 -12.442 -17.822 1.00 0.00 C ATOM 112 C GLU A 8 6.445 -12.836 -16.405 1.00 0.00 C ATOM 113 O GLU A 8 5.847 -12.056 -15.642 1.00 0.00 O ATOM 114 CB GLU A 8 8.197 -11.886 -17.821 1.00 0.00 C ATOM 115 CG GLU A 8 8.717 -11.390 -19.151 1.00 0.00 C ATOM 116 CD GLU A 8 10.088 -10.778 -19.007 1.00 0.00 C ATOM 117 OE1 GLU A 8 10.185 -9.611 -18.559 1.00 0.00 O ATOM 118 OE2 GLU A 8 11.094 -11.439 -19.331 1.00 0.00 O ATOM 0 H GLU A 8 6.211 -10.503 -18.290 1.00 0.00 H new ATOM 0 HA GLU A 8 6.702 -13.303 -18.486 1.00 0.00 H new ATOM 0 HB2 GLU A 8 8.244 -11.065 -17.106 1.00 0.00 H new ATOM 0 HB3 GLU A 8 8.869 -12.664 -17.458 1.00 0.00 H new ATOM 0 HG2 GLU A 8 8.758 -12.217 -19.860 1.00 0.00 H new ATOM 0 HG3 GLU A 8 8.028 -10.652 -19.562 1.00 0.00 H new ATOM 125 N ASP A 9 6.809 -14.028 -16.056 1.00 0.00 N ATOM 126 CA ASP A 9 6.724 -14.473 -14.699 1.00 0.00 C ATOM 127 C ASP A 9 8.154 -14.562 -14.182 1.00 0.00 C ATOM 128 O ASP A 9 8.971 -15.319 -14.719 1.00 0.00 O ATOM 129 CB ASP A 9 5.961 -15.817 -14.548 1.00 0.00 C ATOM 130 CG ASP A 9 6.654 -17.012 -15.160 1.00 0.00 C ATOM 131 OD1 ASP A 9 6.757 -17.089 -16.395 1.00 0.00 O ATOM 132 OD2 ASP A 9 7.071 -17.922 -14.414 1.00 0.00 O ATOM 0 H ASP A 9 7.175 -14.724 -16.705 1.00 0.00 H new ATOM 0 HA ASP A 9 6.140 -13.767 -14.109 1.00 0.00 H new ATOM 0 HB2 ASP A 9 5.802 -16.011 -13.487 1.00 0.00 H new ATOM 0 HB3 ASP A 9 4.977 -15.713 -15.004 1.00 0.00 H new ATOM 137 N PRO A 10 8.504 -13.687 -13.233 1.00 0.00 N ATOM 138 CA PRO A 10 9.851 -13.592 -12.657 1.00 0.00 C ATOM 139 C PRO A 10 10.507 -14.931 -12.299 1.00 0.00 C ATOM 140 O PRO A 10 9.862 -15.857 -11.766 1.00 0.00 O ATOM 141 CB PRO A 10 9.632 -12.755 -11.417 1.00 0.00 C ATOM 142 CG PRO A 10 8.523 -11.845 -11.788 1.00 0.00 C ATOM 143 CD PRO A 10 7.611 -12.651 -12.660 1.00 0.00 C ATOM 0 HA PRO A 10 10.547 -13.170 -13.382 1.00 0.00 H new ATOM 0 HB2 PRO A 10 9.370 -13.374 -10.559 1.00 0.00 H new ATOM 0 HB3 PRO A 10 10.530 -12.200 -11.147 1.00 0.00 H new ATOM 0 HG2 PRO A 10 8.000 -11.484 -10.902 1.00 0.00 H new ATOM 0 HG3 PRO A 10 8.896 -10.968 -12.317 1.00 0.00 H new ATOM 0 HD2 PRO A 10 6.797 -13.095 -12.087 1.00 0.00 H new ATOM 0 HD3 PRO A 10 7.156 -12.039 -13.438 1.00 0.00 H new ATOM 151 N LEU A 11 11.773 -15.021 -12.628 1.00 0.00 N ATOM 152 CA LEU A 11 12.596 -16.171 -12.365 1.00 0.00 C ATOM 153 C LEU A 11 13.286 -15.984 -11.029 1.00 0.00 C ATOM 154 O LEU A 11 14.051 -15.017 -10.857 1.00 0.00 O ATOM 155 CB LEU A 11 13.644 -16.323 -13.485 1.00 0.00 C ATOM 156 CG LEU A 11 14.680 -17.446 -13.323 1.00 0.00 C ATOM 157 CD1 LEU A 11 14.014 -18.805 -13.253 1.00 0.00 C ATOM 158 CD2 LEU A 11 15.695 -17.405 -14.456 1.00 0.00 C ATOM 0 H LEU A 11 12.273 -14.269 -13.102 1.00 0.00 H new ATOM 0 HA LEU A 11 11.981 -17.071 -12.335 1.00 0.00 H new ATOM 0 HB2 LEU A 11 13.115 -16.483 -14.424 1.00 0.00 H new ATOM 0 HB3 LEU A 11 14.180 -15.378 -13.578 1.00 0.00 H new ATOM 0 HG LEU A 11 15.204 -17.283 -12.381 1.00 0.00 H new ATOM 0 HD11 LEU A 11 14.774 -19.577 -13.138 1.00 0.00 H new ATOM 0 HD12 LEU A 11 13.336 -18.834 -12.400 1.00 0.00 H new ATOM 0 HD13 LEU A 11 13.452 -18.982 -14.170 1.00 0.00 H new ATOM 0 HD21 LEU A 11 16.420 -18.208 -14.324 1.00 0.00 H new ATOM 0 HD22 LEU A 11 15.182 -17.533 -15.409 1.00 0.00 H new ATOM 0 HD23 LEU A 11 16.211 -16.445 -14.448 1.00 0.00 H new ATOM 170 N ASP A 12 12.975 -16.869 -10.086 1.00 0.00 N ATOM 171 CA ASP A 12 13.521 -16.888 -8.703 1.00 0.00 C ATOM 172 C ASP A 12 13.024 -15.727 -7.846 1.00 0.00 C ATOM 173 O ASP A 12 12.535 -15.935 -6.742 1.00 0.00 O ATOM 174 CB ASP A 12 15.054 -16.981 -8.652 1.00 0.00 C ATOM 175 CG ASP A 12 15.571 -16.967 -7.225 1.00 0.00 C ATOM 176 OD1 ASP A 12 15.427 -18.000 -6.516 1.00 0.00 O ATOM 177 OD2 ASP A 12 16.093 -15.924 -6.770 1.00 0.00 O ATOM 0 H ASP A 12 12.313 -17.626 -10.255 1.00 0.00 H new ATOM 0 HA ASP A 12 13.128 -17.808 -8.270 1.00 0.00 H new ATOM 0 HB2 ASP A 12 15.380 -17.895 -9.148 1.00 0.00 H new ATOM 0 HB3 ASP A 12 15.488 -16.147 -9.204 1.00 0.00 H new ATOM 182 N LYS A 13 13.148 -14.524 -8.355 1.00 0.00 N ATOM 183 CA LYS A 13 12.706 -13.331 -7.658 1.00 0.00 C ATOM 184 C LYS A 13 11.237 -13.283 -7.590 1.00 0.00 C ATOM 185 O LYS A 13 10.554 -13.501 -8.579 1.00 0.00 O ATOM 186 CB LYS A 13 13.167 -12.044 -8.335 1.00 0.00 C ATOM 187 CG LYS A 13 14.647 -11.800 -8.381 1.00 0.00 C ATOM 188 CD LYS A 13 14.965 -10.450 -9.031 1.00 0.00 C ATOM 189 CE LYS A 13 14.456 -10.352 -10.468 1.00 0.00 C ATOM 190 NZ LYS A 13 14.756 -9.032 -11.065 1.00 0.00 N ATOM 0 H LYS A 13 13.560 -14.340 -9.270 1.00 0.00 H new ATOM 0 HA LYS A 13 13.149 -13.392 -6.664 1.00 0.00 H new ATOM 0 HB2 LYS A 13 12.790 -12.044 -9.358 1.00 0.00 H new ATOM 0 HB3 LYS A 13 12.699 -11.203 -7.822 1.00 0.00 H new ATOM 0 HG2 LYS A 13 15.054 -11.825 -7.370 1.00 0.00 H new ATOM 0 HG3 LYS A 13 15.133 -12.600 -8.940 1.00 0.00 H new ATOM 0 HD2 LYS A 13 14.520 -9.652 -8.437 1.00 0.00 H new ATOM 0 HD3 LYS A 13 16.043 -10.292 -9.020 1.00 0.00 H new ATOM 0 HE2 LYS A 13 14.914 -11.137 -11.071 1.00 0.00 H new ATOM 0 HE3 LYS A 13 13.380 -10.523 -10.486 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 14.396 -9.002 -12.040 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 14.299 -8.285 -10.504 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 15.785 -8.879 -11.071 1.00 0.00 H new ATOM 204 N PRO A 14 10.720 -13.091 -6.424 1.00 0.00 N ATOM 205 CA PRO A 14 9.355 -12.800 -6.272 1.00 0.00 C ATOM 206 C PRO A 14 9.176 -11.272 -6.314 1.00 0.00 C ATOM 207 O PRO A 14 9.863 -10.517 -5.591 1.00 0.00 O ATOM 208 CB PRO A 14 9.083 -13.399 -4.900 1.00 0.00 C ATOM 209 CG PRO A 14 10.311 -13.127 -4.115 1.00 0.00 C ATOM 210 CD PRO A 14 11.432 -13.166 -5.116 1.00 0.00 C ATOM 0 HA PRO A 14 8.681 -13.190 -7.035 1.00 0.00 H new ATOM 0 HB2 PRO A 14 8.208 -12.943 -4.436 1.00 0.00 H new ATOM 0 HB3 PRO A 14 8.886 -14.469 -4.968 1.00 0.00 H new ATOM 0 HG2 PRO A 14 10.257 -12.157 -3.622 1.00 0.00 H new ATOM 0 HG3 PRO A 14 10.453 -13.874 -3.334 1.00 0.00 H new ATOM 0 HD2 PRO A 14 12.120 -12.331 -4.983 1.00 0.00 H new ATOM 0 HD3 PRO A 14 12.019 -14.080 -5.028 1.00 0.00 H new ATOM 218 N ILE A 15 8.312 -10.806 -7.150 1.00 0.00 N ATOM 219 CA ILE A 15 8.077 -9.403 -7.203 1.00 0.00 C ATOM 220 C ILE A 15 6.871 -9.117 -6.398 1.00 0.00 C ATOM 221 O ILE A 15 5.771 -9.615 -6.654 1.00 0.00 O ATOM 222 CB ILE A 15 8.098 -8.789 -8.642 1.00 0.00 C ATOM 223 CG1 ILE A 15 9.560 -8.615 -9.175 1.00 0.00 C ATOM 224 CG2 ILE A 15 7.347 -7.473 -8.719 1.00 0.00 C ATOM 225 CD1 ILE A 15 10.364 -9.878 -9.335 1.00 0.00 C ATOM 0 H ILE A 15 7.762 -11.368 -7.800 1.00 0.00 H new ATOM 0 HA ILE A 15 8.920 -8.875 -6.757 1.00 0.00 H new ATOM 0 HB ILE A 15 7.581 -9.502 -9.285 1.00 0.00 H new ATOM 0 HG12 ILE A 15 9.515 -8.113 -10.141 1.00 0.00 H new ATOM 0 HG13 ILE A 15 10.096 -7.952 -8.496 1.00 0.00 H new ATOM 0 HG21 ILE A 15 7.391 -7.088 -9.738 1.00 0.00 H new ATOM 0 HG22 ILE A 15 6.306 -7.631 -8.435 1.00 0.00 H new ATOM 0 HG23 ILE A 15 7.803 -6.753 -8.039 1.00 0.00 H new ATOM 0 HD11 ILE A 15 11.358 -9.632 -9.710 1.00 0.00 H new ATOM 0 HD12 ILE A 15 10.453 -10.377 -8.370 1.00 0.00 H new ATOM 0 HD13 ILE A 15 9.864 -10.541 -10.041 1.00 0.00 H new ATOM 237 N GLN A 16 7.107 -8.356 -5.420 1.00 0.00 N ATOM 238 CA GLN A 16 6.217 -8.244 -4.320 1.00 0.00 C ATOM 239 C GLN A 16 5.410 -6.952 -4.220 1.00 0.00 C ATOM 240 O GLN A 16 5.924 -5.867 -3.909 1.00 0.00 O ATOM 241 CB GLN A 16 6.975 -8.655 -3.029 1.00 0.00 C ATOM 242 CG GLN A 16 8.460 -8.195 -2.917 1.00 0.00 C ATOM 243 CD GLN A 16 8.680 -6.726 -2.562 1.00 0.00 C ATOM 244 OE1 GLN A 16 8.784 -6.377 -1.392 1.00 0.00 O ATOM 245 NE2 GLN A 16 8.797 -5.875 -3.544 1.00 0.00 N ATOM 0 H GLN A 16 7.940 -7.773 -5.345 1.00 0.00 H new ATOM 0 HA GLN A 16 5.399 -8.945 -4.490 1.00 0.00 H new ATOM 0 HB2 GLN A 16 6.430 -8.258 -2.173 1.00 0.00 H new ATOM 0 HB3 GLN A 16 6.948 -9.742 -2.949 1.00 0.00 H new ATOM 0 HG2 GLN A 16 8.954 -8.808 -2.163 1.00 0.00 H new ATOM 0 HG3 GLN A 16 8.955 -8.397 -3.867 1.00 0.00 H new ATOM 0 HE21 GLN A 16 8.706 -6.194 -4.509 1.00 0.00 H new ATOM 0 HE22 GLN A 16 8.980 -4.891 -3.347 1.00 0.00 H new ATOM 254 N TYR A 17 4.123 -7.101 -4.451 1.00 0.00 N ATOM 255 CA TYR A 17 3.171 -6.031 -4.362 1.00 0.00 C ATOM 256 C TYR A 17 1.992 -6.500 -3.530 1.00 0.00 C ATOM 257 O TYR A 17 1.733 -7.704 -3.417 1.00 0.00 O ATOM 258 CB TYR A 17 2.662 -5.584 -5.757 1.00 0.00 C ATOM 259 CG TYR A 17 3.731 -5.080 -6.708 1.00 0.00 C ATOM 260 CD1 TYR A 17 4.565 -4.024 -6.359 1.00 0.00 C ATOM 261 CD2 TYR A 17 3.908 -5.665 -7.952 1.00 0.00 C ATOM 262 CE1 TYR A 17 5.545 -3.569 -7.218 1.00 0.00 C ATOM 263 CE2 TYR A 17 4.889 -5.216 -8.818 1.00 0.00 C ATOM 264 CZ TYR A 17 5.704 -4.168 -8.445 1.00 0.00 C ATOM 265 OH TYR A 17 6.697 -3.726 -9.304 1.00 0.00 O ATOM 0 H TYR A 17 3.706 -7.995 -4.712 1.00 0.00 H new ATOM 0 HA TYR A 17 3.664 -5.175 -3.901 1.00 0.00 H new ATOM 0 HB2 TYR A 17 2.150 -6.425 -6.225 1.00 0.00 H new ATOM 0 HB3 TYR A 17 1.921 -4.796 -5.620 1.00 0.00 H new ATOM 0 HD1 TYR A 17 4.444 -3.550 -5.396 1.00 0.00 H new ATOM 0 HD2 TYR A 17 3.270 -6.484 -8.250 1.00 0.00 H new ATOM 0 HE1 TYR A 17 6.183 -2.747 -6.928 1.00 0.00 H new ATOM 0 HE2 TYR A 17 5.016 -5.685 -9.783 1.00 0.00 H new ATOM 0 HH TYR A 17 6.676 -4.255 -10.128 1.00 0.00 H new ATOM 275 N ARG A 18 1.315 -5.574 -2.929 1.00 0.00 N ATOM 276 CA ARG A 18 0.119 -5.851 -2.170 1.00 0.00 C ATOM 277 C ARG A 18 -0.813 -4.677 -2.343 1.00 0.00 C ATOM 278 O ARG A 18 -0.367 -3.545 -2.343 1.00 0.00 O ATOM 279 CB ARG A 18 0.435 -6.104 -0.677 1.00 0.00 C ATOM 280 CG ARG A 18 1.071 -4.937 0.069 1.00 0.00 C ATOM 281 CD ARG A 18 1.369 -5.305 1.516 1.00 0.00 C ATOM 282 NE ARG A 18 0.157 -5.687 2.262 1.00 0.00 N ATOM 283 CZ ARG A 18 0.125 -5.985 3.574 1.00 0.00 C ATOM 284 NH1 ARG A 18 1.233 -5.928 4.307 1.00 0.00 N ATOM 285 NH2 ARG A 18 -1.011 -6.351 4.142 1.00 0.00 N ATOM 0 H ARG A 18 1.574 -4.588 -2.947 1.00 0.00 H new ATOM 0 HA ARG A 18 -0.351 -6.763 -2.537 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -0.491 -6.375 -0.169 1.00 0.00 H new ATOM 0 HB3 ARG A 18 1.101 -6.964 -0.606 1.00 0.00 H new ATOM 0 HG2 ARG A 18 1.993 -4.642 -0.431 1.00 0.00 H new ATOM 0 HG3 ARG A 18 0.403 -4.076 0.040 1.00 0.00 H new ATOM 0 HD2 ARG A 18 2.081 -6.130 1.538 1.00 0.00 H new ATOM 0 HD3 ARG A 18 1.846 -4.459 2.012 1.00 0.00 H new ATOM 0 HE ARG A 18 -0.722 -5.729 1.746 1.00 0.00 H new ATOM 0 HH11 ARG A 18 2.117 -5.657 3.876 1.00 0.00 H new ATOM 0 HH12 ARG A 18 1.199 -6.156 5.301 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -1.864 -6.408 3.586 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -1.034 -6.577 5.136 1.00 0.00 H new ATOM 299 N VAL A 19 -2.068 -4.925 -2.530 1.00 0.00 N ATOM 300 CA VAL A 19 -2.996 -3.834 -2.773 1.00 0.00 C ATOM 301 C VAL A 19 -3.511 -3.244 -1.482 1.00 0.00 C ATOM 302 O VAL A 19 -3.509 -3.897 -0.431 1.00 0.00 O ATOM 303 CB VAL A 19 -4.194 -4.231 -3.686 1.00 0.00 C ATOM 304 CG1 VAL A 19 -3.722 -4.702 -5.048 1.00 0.00 C ATOM 305 CG2 VAL A 19 -5.079 -5.276 -3.033 1.00 0.00 C ATOM 0 H VAL A 19 -2.485 -5.856 -2.522 1.00 0.00 H new ATOM 0 HA VAL A 19 -2.418 -3.080 -3.308 1.00 0.00 H new ATOM 0 HB VAL A 19 -4.794 -3.332 -3.829 1.00 0.00 H new ATOM 0 HG11 VAL A 19 -4.584 -4.971 -5.659 1.00 0.00 H new ATOM 0 HG12 VAL A 19 -3.166 -3.902 -5.537 1.00 0.00 H new ATOM 0 HG13 VAL A 19 -3.076 -5.572 -4.928 1.00 0.00 H new ATOM 0 HG21 VAL A 19 -5.902 -5.525 -3.702 1.00 0.00 H new ATOM 0 HG22 VAL A 19 -4.493 -6.172 -2.829 1.00 0.00 H new ATOM 0 HG23 VAL A 19 -5.478 -4.882 -2.098 1.00 0.00 H new ATOM 315 N CYS A 20 -3.904 -2.011 -1.557 1.00 0.00 N ATOM 316 CA CYS A 20 -4.488 -1.331 -0.440 1.00 0.00 C ATOM 317 C CYS A 20 -5.979 -1.608 -0.395 1.00 0.00 C ATOM 318 O CYS A 20 -6.626 -1.655 -1.437 1.00 0.00 O ATOM 319 CB CYS A 20 -4.251 0.166 -0.552 1.00 0.00 C ATOM 320 SG CYS A 20 -5.111 1.132 0.724 1.00 0.00 S ATOM 0 H CYS A 20 -3.829 -1.442 -2.401 1.00 0.00 H new ATOM 0 HA CYS A 20 -4.022 -1.695 0.476 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -3.181 0.363 -0.486 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -4.577 0.505 -1.535 1.00 0.00 H new ATOM 325 N GLU A 21 -6.518 -1.767 0.796 1.00 0.00 N ATOM 326 CA GLU A 21 -7.938 -2.010 0.982 1.00 0.00 C ATOM 327 C GLU A 21 -8.758 -0.773 0.574 1.00 0.00 C ATOM 328 O GLU A 21 -9.742 -0.887 -0.162 1.00 0.00 O ATOM 329 CB GLU A 21 -8.214 -2.412 2.441 1.00 0.00 C ATOM 330 CG GLU A 21 -9.677 -2.681 2.782 1.00 0.00 C ATOM 331 CD GLU A 21 -10.284 -3.810 1.983 1.00 0.00 C ATOM 332 OE1 GLU A 21 -10.143 -4.984 2.384 1.00 0.00 O ATOM 333 OE2 GLU A 21 -10.943 -3.543 0.955 1.00 0.00 O ATOM 0 H GLU A 21 -5.985 -1.732 1.665 1.00 0.00 H new ATOM 0 HA GLU A 21 -8.246 -2.833 0.338 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -7.635 -3.307 2.669 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -7.846 -1.620 3.094 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -9.758 -2.914 3.844 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -10.255 -1.773 2.610 1.00 0.00 H new ATOM 340 N LYS A 22 -8.339 0.399 1.032 1.00 0.00 N ATOM 341 CA LYS A 22 -9.051 1.628 0.711 1.00 0.00 C ATOM 342 C LYS A 22 -8.829 2.070 -0.733 1.00 0.00 C ATOM 343 O LYS A 22 -9.784 2.295 -1.472 1.00 0.00 O ATOM 344 CB LYS A 22 -8.661 2.786 1.653 1.00 0.00 C ATOM 345 CG LYS A 22 -9.099 2.632 3.100 1.00 0.00 C ATOM 346 CD LYS A 22 -8.708 3.859 3.920 1.00 0.00 C ATOM 347 CE LYS A 22 -9.104 3.714 5.390 1.00 0.00 C ATOM 348 NZ LYS A 22 -10.569 3.623 5.578 1.00 0.00 N ATOM 0 H LYS A 22 -7.517 0.524 1.622 1.00 0.00 H new ATOM 0 HA LYS A 22 -10.107 1.395 0.848 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -7.577 2.899 1.630 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -9.086 3.709 1.260 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -10.179 2.489 3.144 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -8.641 1.741 3.530 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -7.632 4.016 3.848 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -9.188 4.743 3.501 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -8.632 2.823 5.803 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -8.722 4.566 5.951 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -10.790 3.629 6.594 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -11.029 4.435 5.119 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -10.919 2.741 5.153 1.00 0.00 H new ATOM 362 N CYS A 23 -7.582 2.165 -1.136 1.00 0.00 N ATOM 363 CA CYS A 23 -7.266 2.740 -2.434 1.00 0.00 C ATOM 364 C CYS A 23 -7.315 1.721 -3.580 1.00 0.00 C ATOM 365 O CYS A 23 -7.520 2.094 -4.734 1.00 0.00 O ATOM 366 CB CYS A 23 -5.904 3.431 -2.385 1.00 0.00 C ATOM 367 SG CYS A 23 -5.676 4.520 -0.933 1.00 0.00 S ATOM 0 H CYS A 23 -6.775 1.857 -0.594 1.00 0.00 H new ATOM 0 HA CYS A 23 -8.042 3.474 -2.649 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -5.122 2.671 -2.383 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -5.774 4.020 -3.293 1.00 0.00 H new ATOM 372 N GLY A 24 -7.115 0.444 -3.282 1.00 0.00 N ATOM 373 CA GLY A 24 -7.127 -0.593 -4.322 1.00 0.00 C ATOM 374 C GLY A 24 -5.787 -0.759 -5.022 1.00 0.00 C ATOM 375 O GLY A 24 -5.437 -1.854 -5.437 1.00 0.00 O ATOM 0 H GLY A 24 -6.943 0.097 -2.338 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -7.415 -1.544 -3.874 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -7.888 -0.346 -5.063 1.00 0.00 H new ATOM 379 N LYS A 25 -5.063 0.338 -5.162 1.00 0.00 N ATOM 380 CA LYS A 25 -3.736 0.370 -5.792 1.00 0.00 C ATOM 381 C LYS A 25 -2.761 -0.657 -5.193 1.00 0.00 C ATOM 382 O LYS A 25 -2.719 -0.837 -3.955 1.00 0.00 O ATOM 383 CB LYS A 25 -3.124 1.780 -5.663 1.00 0.00 C ATOM 384 CG LYS A 25 -3.659 2.822 -6.642 1.00 0.00 C ATOM 385 CD LYS A 25 -3.158 2.545 -8.059 1.00 0.00 C ATOM 386 CE LYS A 25 -3.582 3.625 -9.052 1.00 0.00 C ATOM 387 NZ LYS A 25 -5.041 3.671 -9.265 1.00 0.00 N ATOM 0 H LYS A 25 -5.378 1.252 -4.838 1.00 0.00 H new ATOM 0 HA LYS A 25 -3.884 0.109 -6.840 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -3.295 2.139 -4.648 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -2.045 1.702 -5.796 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -4.749 2.814 -6.629 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -3.344 3.817 -6.328 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -2.070 2.473 -8.048 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -3.538 1.580 -8.393 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -3.242 4.596 -8.692 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -3.086 3.448 -10.007 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -5.240 3.920 -10.255 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -5.452 2.740 -9.053 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -5.461 4.386 -8.638 1.00 0.00 H new ATOM 401 N PRO A 26 -2.003 -1.376 -6.061 1.00 0.00 N ATOM 402 CA PRO A 26 -0.946 -2.262 -5.623 1.00 0.00 C ATOM 403 C PRO A 26 0.253 -1.456 -5.160 1.00 0.00 C ATOM 404 O PRO A 26 0.792 -0.605 -5.893 1.00 0.00 O ATOM 405 CB PRO A 26 -0.574 -3.102 -6.853 1.00 0.00 C ATOM 406 CG PRO A 26 -1.490 -2.669 -7.953 1.00 0.00 C ATOM 407 CD PRO A 26 -2.148 -1.382 -7.527 1.00 0.00 C ATOM 0 HA PRO A 26 -1.262 -2.886 -4.787 1.00 0.00 H new ATOM 0 HB2 PRO A 26 0.468 -2.944 -7.131 1.00 0.00 H new ATOM 0 HB3 PRO A 26 -0.691 -4.166 -6.647 1.00 0.00 H new ATOM 0 HG2 PRO A 26 -0.933 -2.525 -8.879 1.00 0.00 H new ATOM 0 HG3 PRO A 26 -2.240 -3.435 -8.148 1.00 0.00 H new ATOM 0 HD2 PRO A 26 -1.663 -0.517 -7.980 1.00 0.00 H new ATOM 0 HD3 PRO A 26 -3.196 -1.352 -7.825 1.00 0.00 H new ATOM 415 N LEU A 27 0.633 -1.694 -3.965 1.00 0.00 N ATOM 416 CA LEU A 27 1.722 -1.019 -3.337 1.00 0.00 C ATOM 417 C LEU A 27 2.878 -1.964 -3.326 1.00 0.00 C ATOM 418 O LEU A 27 2.665 -3.178 -3.408 1.00 0.00 O ATOM 419 CB LEU A 27 1.354 -0.757 -1.879 1.00 0.00 C ATOM 420 CG LEU A 27 -0.060 -0.254 -1.607 1.00 0.00 C ATOM 421 CD1 LEU A 27 -0.287 -0.135 -0.117 1.00 0.00 C ATOM 422 CD2 LEU A 27 -0.321 1.065 -2.313 1.00 0.00 C ATOM 0 H LEU A 27 0.184 -2.388 -3.367 1.00 0.00 H new ATOM 0 HA LEU A 27 1.951 -0.089 -3.857 1.00 0.00 H new ATOM 0 HB2 LEU A 27 1.499 -1.682 -1.320 1.00 0.00 H new ATOM 0 HB3 LEU A 27 2.057 -0.028 -1.477 1.00 0.00 H new ATOM 0 HG LEU A 27 -0.769 -0.978 -2.008 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -1.299 0.225 0.069 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -0.157 -1.111 0.350 1.00 0.00 H new ATOM 0 HD13 LEU A 27 0.431 0.568 0.306 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -1.337 1.397 -2.100 1.00 0.00 H new ATOM 0 HD22 LEU A 27 0.388 1.814 -1.959 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -0.201 0.932 -3.388 1.00 0.00 H new ATOM 434 N ALA A 28 4.081 -1.449 -3.246 1.00 0.00 N ATOM 435 CA ALA A 28 5.220 -2.301 -3.017 1.00 0.00 C ATOM 436 C ALA A 28 5.036 -2.909 -1.642 1.00 0.00 C ATOM 437 O ALA A 28 4.555 -2.227 -0.730 1.00 0.00 O ATOM 438 CB ALA A 28 6.519 -1.518 -3.124 1.00 0.00 C ATOM 0 H ALA A 28 4.295 -0.456 -3.335 1.00 0.00 H new ATOM 0 HA ALA A 28 5.284 -3.085 -3.772 1.00 0.00 H new ATOM 0 HB1 ALA A 28 7.362 -2.186 -2.947 1.00 0.00 H new ATOM 0 HB2 ALA A 28 6.602 -1.086 -4.121 1.00 0.00 H new ATOM 0 HB3 ALA A 28 6.525 -0.720 -2.381 1.00 0.00 H new ATOM 444 N LEU A 29 5.361 -4.170 -1.517 1.00 0.00 N ATOM 445 CA LEU A 29 5.092 -4.973 -0.320 1.00 0.00 C ATOM 446 C LEU A 29 5.434 -4.240 1.005 1.00 0.00 C ATOM 447 O LEU A 29 4.566 -4.078 1.858 1.00 0.00 O ATOM 448 CB LEU A 29 5.874 -6.282 -0.456 1.00 0.00 C ATOM 449 CG LEU A 29 5.411 -7.522 0.325 1.00 0.00 C ATOM 450 CD1 LEU A 29 5.561 -7.370 1.827 1.00 0.00 C ATOM 451 CD2 LEU A 29 3.989 -7.866 -0.056 1.00 0.00 C ATOM 0 H LEU A 29 5.832 -4.693 -2.255 1.00 0.00 H new ATOM 0 HA LEU A 29 4.021 -5.166 -0.259 1.00 0.00 H new ATOM 0 HB2 LEU A 29 5.887 -6.547 -1.513 1.00 0.00 H new ATOM 0 HB3 LEU A 29 6.905 -6.079 -0.166 1.00 0.00 H new ATOM 0 HG LEU A 29 6.067 -8.347 0.046 1.00 0.00 H new ATOM 0 HD11 LEU A 29 5.217 -8.279 2.321 1.00 0.00 H new ATOM 0 HD12 LEU A 29 6.609 -7.198 2.072 1.00 0.00 H new ATOM 0 HD13 LEU A 29 4.965 -6.524 2.168 1.00 0.00 H new ATOM 0 HD21 LEU A 29 3.666 -8.746 0.501 1.00 0.00 H new ATOM 0 HD22 LEU A 29 3.336 -7.026 0.181 1.00 0.00 H new ATOM 0 HD23 LEU A 29 3.939 -8.074 -1.125 1.00 0.00 H new ATOM 463 N THR A 30 6.645 -3.751 1.148 1.00 0.00 N ATOM 464 CA THR A 30 7.032 -3.090 2.384 1.00 0.00 C ATOM 465 C THR A 30 6.758 -1.562 2.335 1.00 0.00 C ATOM 466 O THR A 30 7.089 -0.820 3.264 1.00 0.00 O ATOM 467 CB THR A 30 8.508 -3.416 2.808 1.00 0.00 C ATOM 468 OG1 THR A 30 8.780 -2.925 4.135 1.00 0.00 O ATOM 469 CG2 THR A 30 9.519 -2.821 1.843 1.00 0.00 C ATOM 0 H THR A 30 7.374 -3.795 0.436 1.00 0.00 H new ATOM 0 HA THR A 30 6.395 -3.502 3.167 1.00 0.00 H new ATOM 0 HB THR A 30 8.607 -4.501 2.790 1.00 0.00 H new ATOM 0 HG1 THR A 30 8.351 -2.052 4.255 1.00 0.00 H new ATOM 0 HG21 THR A 30 10.527 -3.070 2.173 1.00 0.00 H new ATOM 0 HG22 THR A 30 9.353 -3.228 0.845 1.00 0.00 H new ATOM 0 HG23 THR A 30 9.403 -1.737 1.817 1.00 0.00 H new ATOM 477 N ALA A 31 6.117 -1.101 1.273 1.00 0.00 N ATOM 478 CA ALA A 31 5.786 0.314 1.138 1.00 0.00 C ATOM 479 C ALA A 31 4.411 0.574 1.710 1.00 0.00 C ATOM 480 O ALA A 31 3.947 1.717 1.783 1.00 0.00 O ATOM 481 CB ALA A 31 5.864 0.766 -0.314 1.00 0.00 C ATOM 0 H ALA A 31 5.815 -1.683 0.491 1.00 0.00 H new ATOM 0 HA ALA A 31 6.519 0.895 1.698 1.00 0.00 H new ATOM 0 HB1 ALA A 31 5.612 1.824 -0.380 1.00 0.00 H new ATOM 0 HB2 ALA A 31 6.875 0.610 -0.690 1.00 0.00 H new ATOM 0 HB3 ALA A 31 5.161 0.188 -0.913 1.00 0.00 H new ATOM 487 N ILE A 32 3.777 -0.503 2.151 1.00 0.00 N ATOM 488 CA ILE A 32 2.457 -0.453 2.748 1.00 0.00 C ATOM 489 C ILE A 32 2.490 0.443 4.007 1.00 0.00 C ATOM 490 O ILE A 32 1.550 1.179 4.257 1.00 0.00 O ATOM 491 CB ILE A 32 1.932 -1.920 3.044 1.00 0.00 C ATOM 492 CG1 ILE A 32 0.406 -2.001 3.391 1.00 0.00 C ATOM 493 CG2 ILE A 32 2.768 -2.619 4.116 1.00 0.00 C ATOM 494 CD1 ILE A 32 -0.009 -1.507 4.769 1.00 0.00 C ATOM 0 H ILE A 32 4.171 -1.443 2.102 1.00 0.00 H new ATOM 0 HA ILE A 32 1.748 -0.005 2.052 1.00 0.00 H new ATOM 0 HB ILE A 32 2.055 -2.453 2.101 1.00 0.00 H new ATOM 0 HG12 ILE A 32 -0.144 -1.428 2.644 1.00 0.00 H new ATOM 0 HG13 ILE A 32 0.089 -3.039 3.292 1.00 0.00 H new ATOM 0 HG21 ILE A 32 2.375 -3.621 4.288 1.00 0.00 H new ATOM 0 HG22 ILE A 32 3.803 -2.688 3.782 1.00 0.00 H new ATOM 0 HG23 ILE A 32 2.723 -2.047 5.043 1.00 0.00 H new ATOM 0 HD11 ILE A 32 -1.087 -1.616 4.885 1.00 0.00 H new ATOM 0 HD12 ILE A 32 0.500 -2.094 5.534 1.00 0.00 H new ATOM 0 HD13 ILE A 32 0.263 -0.457 4.876 1.00 0.00 H new ATOM 506 N VAL A 33 3.623 0.431 4.718 1.00 0.00 N ATOM 507 CA VAL A 33 3.805 1.222 5.936 1.00 0.00 C ATOM 508 C VAL A 33 3.631 2.717 5.633 1.00 0.00 C ATOM 509 O VAL A 33 2.696 3.361 6.145 1.00 0.00 O ATOM 510 CB VAL A 33 5.212 0.994 6.563 1.00 0.00 C ATOM 511 CG1 VAL A 33 5.361 1.757 7.879 1.00 0.00 C ATOM 512 CG2 VAL A 33 5.482 -0.490 6.773 1.00 0.00 C ATOM 0 H VAL A 33 4.438 -0.127 4.464 1.00 0.00 H new ATOM 0 HA VAL A 33 3.048 0.896 6.649 1.00 0.00 H new ATOM 0 HB VAL A 33 5.951 1.381 5.862 1.00 0.00 H new ATOM 0 HG11 VAL A 33 6.353 1.578 8.293 1.00 0.00 H new ATOM 0 HG12 VAL A 33 5.230 2.824 7.698 1.00 0.00 H new ATOM 0 HG13 VAL A 33 4.606 1.414 8.586 1.00 0.00 H new ATOM 0 HG21 VAL A 33 6.471 -0.621 7.212 1.00 0.00 H new ATOM 0 HG22 VAL A 33 4.729 -0.905 7.443 1.00 0.00 H new ATOM 0 HG23 VAL A 33 5.439 -1.007 5.814 1.00 0.00 H new ATOM 522 N ASP A 34 4.494 3.233 4.753 1.00 0.00 N ATOM 523 CA ASP A 34 4.495 4.657 4.368 1.00 0.00 C ATOM 524 C ASP A 34 3.165 5.033 3.764 1.00 0.00 C ATOM 525 O ASP A 34 2.569 6.097 4.095 1.00 0.00 O ATOM 526 CB ASP A 34 5.599 4.967 3.343 1.00 0.00 C ATOM 527 CG ASP A 34 6.992 4.670 3.830 1.00 0.00 C ATOM 528 OD1 ASP A 34 7.550 5.465 4.627 1.00 0.00 O ATOM 529 OD2 ASP A 34 7.569 3.633 3.417 1.00 0.00 O ATOM 0 H ASP A 34 5.213 2.681 4.285 1.00 0.00 H new ATOM 0 HA ASP A 34 4.680 5.235 5.273 1.00 0.00 H new ATOM 0 HB2 ASP A 34 5.412 4.390 2.438 1.00 0.00 H new ATOM 0 HB3 ASP A 34 5.539 6.020 3.068 1.00 0.00 H new ATOM 534 N HIS A 35 2.684 4.164 2.891 1.00 0.00 N ATOM 535 CA HIS A 35 1.424 4.369 2.246 1.00 0.00 C ATOM 536 C HIS A 35 0.307 4.506 3.274 1.00 0.00 C ATOM 537 O HIS A 35 -0.406 5.474 3.249 1.00 0.00 O ATOM 538 CB HIS A 35 1.112 3.255 1.209 1.00 0.00 C ATOM 539 CG HIS A 35 -0.253 3.388 0.590 1.00 0.00 C ATOM 540 ND1 HIS A 35 -0.509 4.033 -0.591 1.00 0.00 N ATOM 541 CD2 HIS A 35 -1.437 3.004 1.062 1.00 0.00 C ATOM 542 CE1 HIS A 35 -1.811 4.051 -0.818 1.00 0.00 C ATOM 543 NE2 HIS A 35 -2.404 3.431 0.210 1.00 0.00 N ATOM 0 H HIS A 35 3.162 3.305 2.619 1.00 0.00 H new ATOM 0 HA HIS A 35 1.488 5.304 1.690 1.00 0.00 H new ATOM 0 HB2 HIS A 35 1.865 3.279 0.421 1.00 0.00 H new ATOM 0 HB3 HIS A 35 1.190 2.283 1.695 1.00 0.00 H new ATOM 0 HD1 HIS A 35 0.199 4.439 -1.203 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -1.601 2.445 1.972 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -2.305 4.485 -1.674 1.00 0.00 H new ATOM 551 N LEU A 36 0.189 3.554 4.184 1.00 0.00 N ATOM 552 CA LEU A 36 -0.882 3.564 5.180 1.00 0.00 C ATOM 553 C LEU A 36 -0.771 4.839 6.030 1.00 0.00 C ATOM 554 O LEU A 36 -1.784 5.449 6.383 1.00 0.00 O ATOM 555 CB LEU A 36 -0.823 2.263 6.033 1.00 0.00 C ATOM 556 CG LEU A 36 -2.063 1.859 6.882 1.00 0.00 C ATOM 557 CD1 LEU A 36 -1.884 0.448 7.407 1.00 0.00 C ATOM 558 CD2 LEU A 36 -2.285 2.791 8.059 1.00 0.00 C ATOM 0 H LEU A 36 0.823 2.758 4.258 1.00 0.00 H new ATOM 0 HA LEU A 36 -1.857 3.579 4.694 1.00 0.00 H new ATOM 0 HB2 LEU A 36 -0.604 1.436 5.357 1.00 0.00 H new ATOM 0 HB3 LEU A 36 0.025 2.353 6.712 1.00 0.00 H new ATOM 0 HG LEU A 36 -2.934 1.924 6.229 1.00 0.00 H new ATOM 0 HD11 LEU A 36 -2.754 0.168 8.001 1.00 0.00 H new ATOM 0 HD12 LEU A 36 -1.779 -0.241 6.569 1.00 0.00 H new ATOM 0 HD13 LEU A 36 -0.990 0.402 8.029 1.00 0.00 H new ATOM 0 HD21 LEU A 36 -3.162 2.467 8.620 1.00 0.00 H new ATOM 0 HD22 LEU A 36 -1.410 2.771 8.709 1.00 0.00 H new ATOM 0 HD23 LEU A 36 -2.443 3.806 7.695 1.00 0.00 H new ATOM 570 N GLU A 37 0.454 5.273 6.284 1.00 0.00 N ATOM 571 CA GLU A 37 0.683 6.496 7.037 1.00 0.00 C ATOM 572 C GLU A 37 0.224 7.751 6.290 1.00 0.00 C ATOM 573 O GLU A 37 -0.267 8.687 6.913 1.00 0.00 O ATOM 574 CB GLU A 37 2.151 6.672 7.417 1.00 0.00 C ATOM 575 CG GLU A 37 2.700 5.639 8.366 1.00 0.00 C ATOM 576 CD GLU A 37 4.124 5.929 8.735 1.00 0.00 C ATOM 577 OE1 GLU A 37 5.034 5.519 8.005 1.00 0.00 O ATOM 578 OE2 GLU A 37 4.363 6.603 9.775 1.00 0.00 O ATOM 0 H GLU A 37 1.304 4.797 5.980 1.00 0.00 H new ATOM 0 HA GLU A 37 0.082 6.384 7.939 1.00 0.00 H new ATOM 0 HB2 GLU A 37 2.749 6.658 6.506 1.00 0.00 H new ATOM 0 HB3 GLU A 37 2.277 7.657 7.866 1.00 0.00 H new ATOM 0 HG2 GLU A 37 2.088 5.611 9.268 1.00 0.00 H new ATOM 0 HG3 GLU A 37 2.636 4.652 7.907 1.00 0.00 H new ATOM 585 N ASN A 38 0.350 7.774 4.969 1.00 0.00 N ATOM 586 CA ASN A 38 0.088 9.005 4.251 1.00 0.00 C ATOM 587 C ASN A 38 -1.138 8.924 3.363 1.00 0.00 C ATOM 588 O ASN A 38 -1.556 9.919 2.782 1.00 0.00 O ATOM 589 CB ASN A 38 1.371 9.414 3.472 1.00 0.00 C ATOM 590 CG ASN A 38 1.224 10.624 2.558 1.00 0.00 C ATOM 591 OD1 ASN A 38 1.366 11.773 2.985 1.00 0.00 O ATOM 592 ND2 ASN A 38 1.001 10.379 1.289 1.00 0.00 N ATOM 0 H ASN A 38 0.623 6.979 4.392 1.00 0.00 H new ATOM 0 HA ASN A 38 -0.152 9.786 4.972 1.00 0.00 H new ATOM 0 HB2 ASN A 38 2.163 9.618 4.192 1.00 0.00 H new ATOM 0 HB3 ASN A 38 1.697 8.565 2.872 1.00 0.00 H new ATOM 0 HD21 ASN A 38 0.941 11.150 0.624 1.00 0.00 H new ATOM 0 HD22 ASN A 38 0.888 9.418 0.967 1.00 0.00 H new ATOM 599 N HIS A 39 -1.763 7.782 3.324 1.00 0.00 N ATOM 600 CA HIS A 39 -2.807 7.573 2.348 1.00 0.00 C ATOM 601 C HIS A 39 -4.099 8.366 2.576 1.00 0.00 C ATOM 602 O HIS A 39 -4.517 8.597 3.723 1.00 0.00 O ATOM 603 CB HIS A 39 -3.074 6.109 2.049 1.00 0.00 C ATOM 604 CG HIS A 39 -3.946 5.323 3.004 1.00 0.00 C ATOM 605 ND1 HIS A 39 -4.614 4.186 2.587 1.00 0.00 N ATOM 606 CD2 HIS A 39 -4.209 5.463 4.317 1.00 0.00 C ATOM 607 CE1 HIS A 39 -5.268 3.672 3.634 1.00 0.00 C ATOM 608 NE2 HIS A 39 -5.021 4.434 4.678 1.00 0.00 N ATOM 0 H HIS A 39 -1.577 6.992 3.942 1.00 0.00 H new ATOM 0 HA HIS A 39 -2.381 8.009 1.444 1.00 0.00 H new ATOM 0 HB2 HIS A 39 -3.529 6.051 1.060 1.00 0.00 H new ATOM 0 HB3 HIS A 39 -2.111 5.603 1.987 1.00 0.00 H new ATOM 0 HD2 HIS A 39 -3.843 6.247 4.963 1.00 0.00 H new ATOM 0 HE1 HIS A 39 -5.889 2.788 3.624 1.00 0.00 H new ATOM 0 HE2 HIS A 39 -5.385 4.276 5.618 1.00 0.00 H new ATOM 616 N CYS A 40 -4.714 8.755 1.486 1.00 0.00 N ATOM 617 CA CYS A 40 -5.948 9.505 1.501 1.00 0.00 C ATOM 618 C CYS A 40 -7.130 8.557 1.360 1.00 0.00 C ATOM 619 O CYS A 40 -7.060 7.573 0.624 1.00 0.00 O ATOM 620 CB CYS A 40 -5.962 10.505 0.329 1.00 0.00 C ATOM 621 SG CYS A 40 -7.424 11.574 0.235 1.00 0.00 S ATOM 0 H CYS A 40 -4.366 8.557 0.548 1.00 0.00 H new ATOM 0 HA CYS A 40 -6.023 10.044 2.445 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -5.076 11.136 0.401 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -5.881 9.947 -0.604 1.00 0.00 H new ATOM 0 HG CYS A 40 -8.499 10.843 0.259 1.00 0.00 H new ATOM 627 N ALA A 41 -8.198 8.847 2.062 1.00 0.00 N ATOM 628 CA ALA A 41 -9.412 8.086 1.925 1.00 0.00 C ATOM 629 C ALA A 41 -10.145 8.598 0.702 1.00 0.00 C ATOM 630 O ALA A 41 -10.019 9.789 0.351 1.00 0.00 O ATOM 631 CB ALA A 41 -10.277 8.230 3.160 1.00 0.00 C ATOM 0 H ALA A 41 -8.249 9.610 2.737 1.00 0.00 H new ATOM 0 HA ALA A 41 -9.179 7.027 1.811 1.00 0.00 H new ATOM 0 HB1 ALA A 41 -11.189 7.647 3.035 1.00 0.00 H new ATOM 0 HB2 ALA A 41 -9.731 7.868 4.031 1.00 0.00 H new ATOM 0 HB3 ALA A 41 -10.534 9.279 3.304 1.00 0.00 H new ATOM 637 N GLY A 42 -10.866 7.725 0.037 1.00 0.00 N ATOM 638 CA GLY A 42 -11.579 8.120 -1.155 1.00 0.00 C ATOM 639 C GLY A 42 -10.655 8.237 -2.353 1.00 0.00 C ATOM 640 O GLY A 42 -10.973 8.914 -3.334 1.00 0.00 O ATOM 0 H GLY A 42 -10.974 6.745 0.298 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -12.361 7.391 -1.369 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -12.073 9.076 -0.983 1.00 0.00 H new ATOM 644 N ALA A 43 -9.512 7.602 -2.265 1.00 0.00 N ATOM 645 CA ALA A 43 -8.539 7.628 -3.324 1.00 0.00 C ATOM 646 C ALA A 43 -8.515 6.286 -4.023 1.00 0.00 C ATOM 647 O ALA A 43 -8.699 5.245 -3.387 1.00 0.00 O ATOM 648 CB ALA A 43 -7.163 7.960 -2.771 1.00 0.00 C ATOM 0 H ALA A 43 -9.232 7.051 -1.453 1.00 0.00 H new ATOM 0 HA ALA A 43 -8.815 8.400 -4.042 1.00 0.00 H new ATOM 0 HB1 ALA A 43 -6.438 7.976 -3.585 1.00 0.00 H new ATOM 0 HB2 ALA A 43 -7.190 8.938 -2.290 1.00 0.00 H new ATOM 0 HB3 ALA A 43 -6.872 7.205 -2.041 1.00 0.00 H new ATOM 654 N SER A 44 -8.365 6.306 -5.308 1.00 0.00 N ATOM 655 CA SER A 44 -8.273 5.117 -6.108 1.00 0.00 C ATOM 656 C SER A 44 -7.376 5.426 -7.284 1.00 0.00 C ATOM 657 O SER A 44 -6.231 4.947 -7.311 1.00 0.00 O ATOM 658 CB SER A 44 -9.666 4.655 -6.567 1.00 0.00 C ATOM 659 OG SER A 44 -10.499 4.393 -5.444 1.00 0.00 O ATOM 660 OXT SER A 44 -7.765 6.270 -8.127 1.00 0.00 O ATOM 0 H SER A 44 -8.301 7.169 -5.848 1.00 0.00 H new ATOM 0 HA SER A 44 -7.852 4.297 -5.526 1.00 0.00 H new ATOM 0 HB2 SER A 44 -10.121 5.421 -7.194 1.00 0.00 H new ATOM 0 HB3 SER A 44 -9.575 3.756 -7.177 1.00 0.00 H new ATOM 0 HG SER A 44 -11.382 4.102 -5.753 1.00 0.00 H new TER 666 SER A 44 HETATM 667 ZN ZN A 101 -4.426 3.347 0.664 1.00 0.00 ZN