USER MOD reduce.3.24.130724 H: found=0, std=0, add=268, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 268 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 ALA N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 GLN : amide:sc= 0.266 X(o=0.27,f=0) USER MOD Single : A 8 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 12 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 ASN : amide:sc= 0 X(o=0,f=-0.3) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 GLN : amide:sc= -0.754 K(o=-0.75,f=-0.19) USER MOD Single : A 37 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 12.447 -10.215 -14.114 1.00 0.00 N ATOM 2 CA ALA A 1 11.573 -10.049 -12.934 1.00 0.00 C ATOM 3 C ALA A 1 11.582 -8.557 -12.478 1.00 0.00 C ATOM 4 O ALA A 1 12.634 -8.109 -12.002 1.00 0.00 O ATOM 5 CB ALA A 1 12.029 -10.995 -11.809 1.00 0.00 C ATOM 0 H1 ALA A 1 12.438 -11.210 -14.415 1.00 0.00 H new ATOM 0 H2 ALA A 1 12.100 -9.616 -14.890 1.00 0.00 H new ATOM 0 H3 ALA A 1 13.418 -9.936 -13.869 1.00 0.00 H new ATOM 0 HA ALA A 1 10.547 -10.312 -13.192 1.00 0.00 H new ATOM 0 HB1 ALA A 1 11.381 -10.868 -10.942 1.00 0.00 H new ATOM 0 HB2 ALA A 1 11.973 -12.027 -12.156 1.00 0.00 H new ATOM 0 HB3 ALA A 1 13.057 -10.761 -11.531 1.00 0.00 H new ATOM 13 N PRO A 2 10.472 -7.758 -12.564 1.00 0.00 N ATOM 14 CA PRO A 2 10.440 -6.341 -12.104 1.00 0.00 C ATOM 15 C PRO A 2 10.755 -6.133 -10.595 1.00 0.00 C ATOM 16 O PRO A 2 10.125 -6.753 -9.732 1.00 0.00 O ATOM 17 CB PRO A 2 9.004 -5.892 -12.448 1.00 0.00 C ATOM 18 CG PRO A 2 8.559 -6.802 -13.588 1.00 0.00 C ATOM 19 CD PRO A 2 9.243 -8.137 -13.289 1.00 0.00 C ATOM 0 HA PRO A 2 11.223 -5.758 -12.590 1.00 0.00 H new ATOM 0 HB2 PRO A 2 8.344 -5.990 -11.586 1.00 0.00 H new ATOM 0 HB3 PRO A 2 8.981 -4.845 -12.749 1.00 0.00 H new ATOM 0 HG2 PRO A 2 7.474 -6.907 -13.614 1.00 0.00 H new ATOM 0 HG3 PRO A 2 8.864 -6.406 -14.557 1.00 0.00 H new ATOM 0 HD2 PRO A 2 8.607 -8.784 -12.685 1.00 0.00 H new ATOM 0 HD3 PRO A 2 9.472 -8.681 -14.205 1.00 0.00 H new ATOM 27 N ARG A 3 11.743 -5.267 -10.302 1.00 0.00 N ATOM 28 CA ARG A 3 12.235 -5.037 -8.920 1.00 0.00 C ATOM 29 C ARG A 3 11.546 -3.762 -8.362 1.00 0.00 C ATOM 30 O ARG A 3 11.991 -2.634 -8.603 1.00 0.00 O ATOM 31 CB ARG A 3 13.787 -4.940 -8.933 1.00 0.00 C ATOM 32 CG ARG A 3 14.588 -6.152 -9.476 1.00 0.00 C ATOM 33 CD ARG A 3 14.315 -7.495 -8.770 1.00 0.00 C ATOM 34 NE ARG A 3 15.115 -8.584 -9.377 1.00 0.00 N ATOM 35 CZ ARG A 3 14.913 -9.897 -9.151 1.00 0.00 C ATOM 36 NH1 ARG A 3 13.968 -10.378 -8.344 1.00 0.00 N ATOM 37 NH2 ARG A 3 15.700 -10.760 -9.766 1.00 0.00 N ATOM 0 H ARG A 3 12.223 -4.708 -11.007 1.00 0.00 H new ATOM 0 HA ARG A 3 11.981 -5.866 -8.260 1.00 0.00 H new ATOM 0 HB2 ARG A 3 14.062 -4.066 -9.524 1.00 0.00 H new ATOM 0 HB3 ARG A 3 14.118 -4.751 -7.912 1.00 0.00 H new ATOM 0 HG2 ARG A 3 14.366 -6.267 -10.537 1.00 0.00 H new ATOM 0 HG3 ARG A 3 15.652 -5.928 -9.396 1.00 0.00 H new ATOM 0 HD2 ARG A 3 14.556 -7.409 -7.710 1.00 0.00 H new ATOM 0 HD3 ARG A 3 13.254 -7.737 -8.837 1.00 0.00 H new ATOM 0 HE ARG A 3 15.871 -8.322 -10.010 1.00 0.00 H new ATOM 0 HH11 ARG A 3 13.343 -9.739 -7.853 1.00 0.00 H new ATOM 0 HH12 ARG A 3 13.870 -11.385 -8.218 1.00 0.00 H new ATOM 0 HH21 ARG A 3 16.434 -10.426 -10.390 1.00 0.00 H new ATOM 0 HH22 ARG A 3 15.574 -11.761 -9.617 1.00 0.00 H new ATOM 51 N LEU A 4 10.416 -3.967 -7.662 1.00 0.00 N ATOM 52 CA LEU A 4 9.441 -2.889 -7.376 1.00 0.00 C ATOM 53 C LEU A 4 9.485 -2.461 -5.875 1.00 0.00 C ATOM 54 O LEU A 4 9.385 -3.344 -5.013 1.00 0.00 O ATOM 55 CB LEU A 4 8.016 -3.388 -7.734 1.00 0.00 C ATOM 56 CG LEU A 4 7.742 -3.786 -9.213 1.00 0.00 C ATOM 57 CD1 LEU A 4 6.289 -4.258 -9.342 1.00 0.00 C ATOM 58 CD2 LEU A 4 8.014 -2.664 -10.234 1.00 0.00 C ATOM 0 H LEU A 4 10.151 -4.875 -7.280 1.00 0.00 H new ATOM 0 HA LEU A 4 9.701 -2.019 -7.979 1.00 0.00 H new ATOM 0 HB2 LEU A 4 7.795 -4.252 -7.107 1.00 0.00 H new ATOM 0 HB3 LEU A 4 7.308 -2.606 -7.460 1.00 0.00 H new ATOM 0 HG LEU A 4 8.444 -4.584 -9.454 1.00 0.00 H new ATOM 0 HD11 LEU A 4 6.088 -4.539 -10.376 1.00 0.00 H new ATOM 0 HD12 LEU A 4 6.127 -5.119 -8.694 1.00 0.00 H new ATOM 0 HD13 LEU A 4 5.617 -3.452 -9.048 1.00 0.00 H new ATOM 0 HD21 LEU A 4 7.798 -3.026 -11.239 1.00 0.00 H new ATOM 0 HD22 LEU A 4 7.377 -1.808 -10.012 1.00 0.00 H new ATOM 0 HD23 LEU A 4 9.060 -2.363 -10.174 1.00 0.00 H new ATOM 70 N PRO A 5 9.530 -1.144 -5.509 1.00 0.00 N ATOM 71 CA PRO A 5 9.253 -0.664 -4.123 1.00 0.00 C ATOM 72 C PRO A 5 7.869 -1.069 -3.522 1.00 0.00 C ATOM 73 O PRO A 5 7.034 -1.670 -4.201 1.00 0.00 O ATOM 74 CB PRO A 5 9.373 0.870 -4.288 1.00 0.00 C ATOM 75 CG PRO A 5 10.284 1.091 -5.491 1.00 0.00 C ATOM 76 CD PRO A 5 9.909 -0.052 -6.428 1.00 0.00 C ATOM 0 HA PRO A 5 9.939 -1.116 -3.407 1.00 0.00 H new ATOM 0 HB2 PRO A 5 8.395 1.323 -4.450 1.00 0.00 H new ATOM 0 HB3 PRO A 5 9.792 1.328 -3.392 1.00 0.00 H new ATOM 0 HG2 PRO A 5 10.112 2.063 -5.953 1.00 0.00 H new ATOM 0 HG3 PRO A 5 11.337 1.053 -5.211 1.00 0.00 H new ATOM 0 HD2 PRO A 5 9.084 0.223 -7.086 1.00 0.00 H new ATOM 0 HD3 PRO A 5 10.745 -0.337 -7.067 1.00 0.00 H new ATOM 84 N GLN A 6 7.632 -0.715 -2.250 1.00 0.00 N ATOM 85 CA GLN A 6 6.296 -0.809 -1.611 1.00 0.00 C ATOM 86 C GLN A 6 5.558 0.551 -1.760 1.00 0.00 C ATOM 87 O GLN A 6 6.130 1.631 -1.570 1.00 0.00 O ATOM 88 CB GLN A 6 6.488 -1.241 -0.133 1.00 0.00 C ATOM 89 CG GLN A 6 5.211 -1.583 0.670 1.00 0.00 C ATOM 90 CD GLN A 6 4.456 -2.846 0.212 1.00 0.00 C ATOM 91 OE1 GLN A 6 5.033 -3.910 -0.011 1.00 0.00 O ATOM 92 NE2 GLN A 6 3.144 -2.766 0.089 1.00 0.00 N ATOM 0 H GLN A 6 8.356 -0.355 -1.629 1.00 0.00 H new ATOM 0 HA GLN A 6 5.671 -1.559 -2.095 1.00 0.00 H new ATOM 0 HB2 GLN A 6 7.142 -2.113 -0.117 1.00 0.00 H new ATOM 0 HB3 GLN A 6 7.012 -0.440 0.389 1.00 0.00 H new ATOM 0 HG2 GLN A 6 5.484 -1.705 1.718 1.00 0.00 H new ATOM 0 HG3 GLN A 6 4.530 -0.734 0.614 1.00 0.00 H new ATOM 0 HE21 GLN A 6 2.667 -1.883 0.274 1.00 0.00 H new ATOM 0 HE22 GLN A 6 2.607 -3.587 -0.191 1.00 0.00 H new ATOM 101 N CYS A 7 4.262 0.458 -2.094 1.00 0.00 N ATOM 102 CA CYS A 7 3.386 1.642 -2.307 1.00 0.00 C ATOM 103 C CYS A 7 3.095 2.419 -0.986 1.00 0.00 C ATOM 104 O CYS A 7 3.041 1.843 0.107 1.00 0.00 O ATOM 105 CB CYS A 7 2.044 1.204 -2.942 1.00 0.00 C ATOM 106 SG CYS A 7 2.193 0.569 -4.625 1.00 0.00 S ATOM 0 H CYS A 7 3.784 -0.433 -2.226 1.00 0.00 H new ATOM 0 HA CYS A 7 3.923 2.313 -2.977 1.00 0.00 H new ATOM 0 HB2 CYS A 7 1.592 0.436 -2.315 1.00 0.00 H new ATOM 0 HB3 CYS A 7 1.362 2.054 -2.946 1.00 0.00 H new ATOM 111 N GLN A 8 2.895 3.739 -1.130 1.00 0.00 N ATOM 112 CA GLN A 8 2.577 4.661 -0.001 1.00 0.00 C ATOM 113 C GLN A 8 1.153 5.284 -0.145 1.00 0.00 C ATOM 114 O GLN A 8 0.383 5.234 0.820 1.00 0.00 O ATOM 115 CB GLN A 8 3.667 5.763 0.120 1.00 0.00 C ATOM 116 CG GLN A 8 5.059 5.255 0.566 1.00 0.00 C ATOM 117 CD GLN A 8 6.105 6.377 0.668 1.00 0.00 C ATOM 118 OE1 GLN A 8 6.206 7.070 1.679 1.00 0.00 O ATOM 119 NE2 GLN A 8 6.906 6.582 -0.367 1.00 0.00 N ATOM 0 H GLN A 8 2.947 4.210 -2.033 1.00 0.00 H new ATOM 0 HA GLN A 8 2.575 4.076 0.919 1.00 0.00 H new ATOM 0 HB2 GLN A 8 3.769 6.260 -0.845 1.00 0.00 H new ATOM 0 HB3 GLN A 8 3.326 6.515 0.831 1.00 0.00 H new ATOM 0 HG2 GLN A 8 4.967 4.763 1.534 1.00 0.00 H new ATOM 0 HG3 GLN A 8 5.409 4.503 -0.141 1.00 0.00 H new ATOM 0 HE21 GLN A 8 6.817 6.004 -1.203 1.00 0.00 H new ATOM 0 HE22 GLN A 8 7.611 7.318 -0.328 1.00 0.00 H new ATOM 128 N GLY A 9 0.809 5.872 -1.308 1.00 0.00 N ATOM 129 CA GLY A 9 -0.505 6.510 -1.531 1.00 0.00 C ATOM 130 C GLY A 9 -0.420 7.443 -2.746 1.00 0.00 C ATOM 131 O GLY A 9 0.128 8.543 -2.624 1.00 0.00 O ATOM 0 H GLY A 9 1.430 5.918 -2.116 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -1.268 5.749 -1.696 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -0.803 7.073 -0.647 1.00 0.00 H new ATOM 135 N ASP A 10 -0.933 6.985 -3.909 1.00 0.00 N ATOM 136 CA ASP A 10 -0.791 7.661 -5.235 1.00 0.00 C ATOM 137 C ASP A 10 0.696 7.979 -5.601 1.00 0.00 C ATOM 138 O ASP A 10 1.213 9.066 -5.327 1.00 0.00 O ATOM 139 CB ASP A 10 -1.817 8.811 -5.454 1.00 0.00 C ATOM 140 CG ASP A 10 -1.691 10.093 -4.616 1.00 0.00 C ATOM 141 OD1 ASP A 10 -0.980 11.029 -5.043 1.00 0.00 O ATOM 142 OD2 ASP A 10 -2.308 10.170 -3.530 1.00 0.00 O ATOM 0 H ASP A 10 -1.469 6.119 -3.963 1.00 0.00 H new ATOM 0 HA ASP A 10 -1.082 6.935 -5.994 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -1.769 9.099 -6.504 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -2.812 8.401 -5.281 1.00 0.00 H new ATOM 147 N ASP A 11 1.385 6.968 -6.156 1.00 0.00 N ATOM 148 CA ASP A 11 2.870 6.922 -6.209 1.00 0.00 C ATOM 149 C ASP A 11 3.453 7.569 -7.500 1.00 0.00 C ATOM 150 O ASP A 11 2.759 7.792 -8.498 1.00 0.00 O ATOM 151 CB ASP A 11 3.291 5.428 -6.079 1.00 0.00 C ATOM 152 CG ASP A 11 3.112 4.840 -4.669 1.00 0.00 C ATOM 153 OD1 ASP A 11 2.017 4.318 -4.365 1.00 0.00 O ATOM 154 OD2 ASP A 11 4.064 4.911 -3.860 1.00 0.00 O ATOM 0 H ASP A 11 0.936 6.157 -6.582 1.00 0.00 H new ATOM 0 HA ASP A 11 3.279 7.514 -5.390 1.00 0.00 H new ATOM 0 HB2 ASP A 11 2.707 4.836 -6.784 1.00 0.00 H new ATOM 0 HB3 ASP A 11 4.337 5.331 -6.370 1.00 0.00 H new ATOM 159 N GLN A 12 4.770 7.847 -7.453 1.00 0.00 N ATOM 160 CA GLN A 12 5.555 8.315 -8.632 1.00 0.00 C ATOM 161 C GLN A 12 5.900 7.167 -9.635 1.00 0.00 C ATOM 162 O GLN A 12 5.685 7.356 -10.836 1.00 0.00 O ATOM 163 CB GLN A 12 6.849 9.041 -8.169 1.00 0.00 C ATOM 164 CG GLN A 12 6.618 10.389 -7.446 1.00 0.00 C ATOM 165 CD GLN A 12 7.927 11.087 -7.042 1.00 0.00 C ATOM 166 OE1 GLN A 12 8.537 11.809 -7.829 1.00 0.00 O ATOM 167 NE2 GLN A 12 8.388 10.895 -5.816 1.00 0.00 N ATOM 0 H GLN A 12 5.327 7.757 -6.603 1.00 0.00 H new ATOM 0 HA GLN A 12 4.919 9.017 -9.171 1.00 0.00 H new ATOM 0 HB2 GLN A 12 7.401 8.378 -7.503 1.00 0.00 H new ATOM 0 HB3 GLN A 12 7.481 9.216 -9.040 1.00 0.00 H new ATOM 0 HG2 GLN A 12 6.046 11.050 -8.097 1.00 0.00 H new ATOM 0 HG3 GLN A 12 6.014 10.218 -6.555 1.00 0.00 H new ATOM 0 HE21 GLN A 12 7.878 10.295 -5.167 1.00 0.00 H new ATOM 0 HE22 GLN A 12 9.253 11.347 -5.520 1.00 0.00 H new ATOM 176 N GLU A 13 6.422 6.010 -9.165 1.00 0.00 N ATOM 177 CA GLU A 13 6.753 4.839 -10.031 1.00 0.00 C ATOM 178 C GLU A 13 5.963 3.565 -9.580 1.00 0.00 C ATOM 179 O GLU A 13 5.262 3.546 -8.560 1.00 0.00 O ATOM 180 CB GLU A 13 8.298 4.607 -10.013 1.00 0.00 C ATOM 181 CG GLU A 13 9.193 5.735 -10.581 1.00 0.00 C ATOM 182 CD GLU A 13 8.997 6.011 -12.076 1.00 0.00 C ATOM 183 OE1 GLU A 13 9.555 5.263 -12.910 1.00 0.00 O ATOM 184 OE2 GLU A 13 8.284 6.978 -12.424 1.00 0.00 O ATOM 0 H GLU A 13 6.628 5.856 -8.178 1.00 0.00 H new ATOM 0 HA GLU A 13 6.447 5.047 -11.056 1.00 0.00 H new ATOM 0 HB2 GLU A 13 8.599 4.425 -8.982 1.00 0.00 H new ATOM 0 HB3 GLU A 13 8.509 3.696 -10.573 1.00 0.00 H new ATOM 0 HG2 GLU A 13 8.995 6.652 -10.026 1.00 0.00 H new ATOM 0 HG3 GLU A 13 10.237 5.476 -10.406 1.00 0.00 H new ATOM 191 N LYS A 14 6.074 2.487 -10.387 1.00 0.00 N ATOM 192 CA LYS A 14 5.345 1.204 -10.174 1.00 0.00 C ATOM 193 C LYS A 14 5.813 0.483 -8.871 1.00 0.00 C ATOM 194 O LYS A 14 7.015 0.370 -8.606 1.00 0.00 O ATOM 195 CB LYS A 14 5.552 0.333 -11.447 1.00 0.00 C ATOM 196 CG LYS A 14 4.684 -0.944 -11.508 1.00 0.00 C ATOM 197 CD LYS A 14 4.879 -1.759 -12.804 1.00 0.00 C ATOM 198 CE LYS A 14 4.103 -3.090 -12.855 1.00 0.00 C ATOM 199 NZ LYS A 14 2.637 -2.921 -12.919 1.00 0.00 N ATOM 0 H LYS A 14 6.674 2.476 -11.212 1.00 0.00 H new ATOM 0 HA LYS A 14 4.281 1.390 -10.028 1.00 0.00 H new ATOM 0 HB2 LYS A 14 5.339 0.942 -12.325 1.00 0.00 H new ATOM 0 HB3 LYS A 14 6.602 0.045 -11.506 1.00 0.00 H new ATOM 0 HG2 LYS A 14 4.920 -1.576 -10.652 1.00 0.00 H new ATOM 0 HG3 LYS A 14 3.634 -0.665 -11.418 1.00 0.00 H new ATOM 0 HD2 LYS A 14 4.575 -1.145 -13.652 1.00 0.00 H new ATOM 0 HD3 LYS A 14 5.941 -1.969 -12.928 1.00 0.00 H new ATOM 0 HE2 LYS A 14 4.432 -3.659 -13.724 1.00 0.00 H new ATOM 0 HE3 LYS A 14 4.354 -3.680 -11.974 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 2.181 -3.855 -12.951 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 2.310 -2.405 -12.078 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 2.386 -2.384 -13.774 1.00 0.00 H new ATOM 213 N CYS A 15 4.839 0.051 -8.052 1.00 0.00 N ATOM 214 CA CYS A 15 5.090 -0.439 -6.672 1.00 0.00 C ATOM 215 C CYS A 15 4.052 -1.530 -6.260 1.00 0.00 C ATOM 216 O CYS A 15 3.022 -1.753 -6.906 1.00 0.00 O ATOM 217 CB CYS A 15 5.078 0.781 -5.710 1.00 0.00 C ATOM 218 SG CYS A 15 3.483 1.622 -5.729 1.00 0.00 S ATOM 0 H CYS A 15 3.855 0.029 -8.321 1.00 0.00 H new ATOM 0 HA CYS A 15 6.066 -0.922 -6.619 1.00 0.00 H new ATOM 0 HB2 CYS A 15 5.303 0.449 -4.697 1.00 0.00 H new ATOM 0 HB3 CYS A 15 5.863 1.480 -5.998 1.00 0.00 H new ATOM 223 N LEU A 16 4.345 -2.197 -5.129 1.00 0.00 N ATOM 224 CA LEU A 16 3.494 -3.264 -4.540 1.00 0.00 C ATOM 225 C LEU A 16 2.294 -2.647 -3.770 1.00 0.00 C ATOM 226 O LEU A 16 2.481 -1.971 -2.756 1.00 0.00 O ATOM 227 CB LEU A 16 4.347 -4.114 -3.552 1.00 0.00 C ATOM 228 CG LEU A 16 5.462 -5.011 -4.153 1.00 0.00 C ATOM 229 CD1 LEU A 16 6.422 -5.473 -3.040 1.00 0.00 C ATOM 230 CD2 LEU A 16 4.882 -6.223 -4.910 1.00 0.00 C ATOM 0 H LEU A 16 5.189 -2.013 -4.586 1.00 0.00 H new ATOM 0 HA LEU A 16 3.112 -3.890 -5.347 1.00 0.00 H new ATOM 0 HB2 LEU A 16 4.812 -3.434 -2.838 1.00 0.00 H new ATOM 0 HB3 LEU A 16 3.669 -4.754 -2.988 1.00 0.00 H new ATOM 0 HG LEU A 16 6.015 -4.415 -4.879 1.00 0.00 H new ATOM 0 HD11 LEU A 16 7.202 -6.102 -3.470 1.00 0.00 H new ATOM 0 HD12 LEU A 16 6.877 -4.603 -2.568 1.00 0.00 H new ATOM 0 HD13 LEU A 16 5.867 -6.042 -2.294 1.00 0.00 H new ATOM 0 HD21 LEU A 16 5.697 -6.824 -5.314 1.00 0.00 H new ATOM 0 HD22 LEU A 16 4.289 -6.830 -4.226 1.00 0.00 H new ATOM 0 HD23 LEU A 16 4.249 -5.874 -5.726 1.00 0.00 H new ATOM 242 N CYS A 17 1.067 -2.902 -4.251 1.00 0.00 N ATOM 243 CA CYS A 17 -0.179 -2.447 -3.585 1.00 0.00 C ATOM 244 C CYS A 17 -0.708 -3.613 -2.715 1.00 0.00 C ATOM 245 O CYS A 17 -1.236 -4.596 -3.246 1.00 0.00 O ATOM 246 CB CYS A 17 -1.195 -1.991 -4.652 1.00 0.00 C ATOM 247 SG CYS A 17 -2.377 -0.876 -3.893 1.00 0.00 S ATOM 0 H CYS A 17 0.903 -3.427 -5.110 1.00 0.00 H new ATOM 0 HA CYS A 17 0.002 -1.590 -2.936 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -0.680 -1.492 -5.473 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -1.709 -2.854 -5.075 1.00 0.00 H new ATOM 252 N ASN A 18 -0.476 -3.516 -1.387 1.00 0.00 N ATOM 253 CA ASN A 18 -0.619 -4.636 -0.411 1.00 0.00 C ATOM 254 C ASN A 18 0.589 -5.613 -0.595 1.00 0.00 C ATOM 255 O ASN A 18 1.628 -5.454 0.050 1.00 0.00 O ATOM 256 CB ASN A 18 -2.035 -5.295 -0.397 1.00 0.00 C ATOM 257 CG ASN A 18 -2.289 -6.296 0.747 1.00 0.00 C ATOM 258 OD1 ASN A 18 -1.498 -6.502 1.668 1.00 0.00 O ATOM 259 ND2 ASN A 18 -3.417 -6.967 0.679 1.00 0.00 N ATOM 0 H ASN A 18 -0.178 -2.644 -0.949 1.00 0.00 H new ATOM 0 HA ASN A 18 -0.568 -4.242 0.604 1.00 0.00 H new ATOM 0 HB2 ASN A 18 -2.784 -4.505 -0.338 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -2.187 -5.809 -1.346 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -3.641 -7.662 1.391 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -4.069 -6.793 -0.086 1.00 0.00 H new ATOM 266 N LYS A 19 0.433 -6.591 -1.501 1.00 0.00 N ATOM 267 CA LYS A 19 1.539 -7.454 -2.006 1.00 0.00 C ATOM 268 C LYS A 19 1.343 -7.830 -3.518 1.00 0.00 C ATOM 269 O LYS A 19 1.563 -8.982 -3.906 1.00 0.00 O ATOM 270 CB LYS A 19 1.712 -8.682 -1.057 1.00 0.00 C ATOM 271 CG LYS A 19 0.493 -9.626 -0.891 1.00 0.00 C ATOM 272 CD LYS A 19 0.747 -10.767 0.111 1.00 0.00 C ATOM 273 CE LYS A 19 -0.482 -11.675 0.292 1.00 0.00 C ATOM 274 NZ LYS A 19 -0.215 -12.759 1.255 1.00 0.00 N ATOM 0 H LYS A 19 -0.472 -6.816 -1.915 1.00 0.00 H new ATOM 0 HA LYS A 19 2.477 -6.899 -1.986 1.00 0.00 H new ATOM 0 HB2 LYS A 19 2.551 -9.275 -1.421 1.00 0.00 H new ATOM 0 HB3 LYS A 19 1.988 -8.310 -0.070 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -0.367 -9.044 -0.560 1.00 0.00 H new ATOM 0 HG3 LYS A 19 0.236 -10.052 -1.861 1.00 0.00 H new ATOM 0 HD2 LYS A 19 1.591 -11.366 -0.232 1.00 0.00 H new ATOM 0 HD3 LYS A 19 1.028 -10.344 1.076 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -1.328 -11.080 0.637 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -0.765 -12.103 -0.670 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -1.063 -13.352 1.354 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 0.576 -13.341 0.913 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 0.031 -12.350 2.179 1.00 0.00 H new ATOM 288 N ASP A 20 0.945 -6.864 -4.379 1.00 0.00 N ATOM 289 CA ASP A 20 0.502 -7.139 -5.772 1.00 0.00 C ATOM 290 C ASP A 20 0.925 -5.939 -6.659 1.00 0.00 C ATOM 291 O ASP A 20 0.519 -4.800 -6.404 1.00 0.00 O ATOM 292 CB ASP A 20 -1.043 -7.318 -5.837 1.00 0.00 C ATOM 293 CG ASP A 20 -1.581 -8.609 -5.200 1.00 0.00 C ATOM 294 OD1 ASP A 20 -1.576 -9.664 -5.873 1.00 0.00 O ATOM 295 OD2 ASP A 20 -2.000 -8.572 -4.022 1.00 0.00 O ATOM 0 H ASP A 20 0.921 -5.875 -4.132 1.00 0.00 H new ATOM 0 HA ASP A 20 0.963 -8.061 -6.125 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -1.512 -6.466 -5.344 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -1.352 -7.292 -6.882 1.00 0.00 H new ATOM 300 N GLU A 21 1.701 -6.200 -7.729 1.00 0.00 N ATOM 301 CA GLU A 21 2.247 -5.146 -8.626 1.00 0.00 C ATOM 302 C GLU A 21 1.155 -4.276 -9.325 1.00 0.00 C ATOM 303 O GLU A 21 0.170 -4.797 -9.858 1.00 0.00 O ATOM 304 CB GLU A 21 3.218 -5.806 -9.641 1.00 0.00 C ATOM 305 CG GLU A 21 2.647 -6.801 -10.679 1.00 0.00 C ATOM 306 CD GLU A 21 3.726 -7.310 -11.640 1.00 0.00 C ATOM 307 OE1 GLU A 21 3.994 -6.638 -12.660 1.00 0.00 O ATOM 308 OE2 GLU A 21 4.315 -8.381 -11.375 1.00 0.00 O ATOM 0 H GLU A 21 1.971 -7.145 -8.001 1.00 0.00 H new ATOM 0 HA GLU A 21 2.793 -4.432 -8.009 1.00 0.00 H new ATOM 0 HB2 GLU A 21 3.716 -5.006 -10.189 1.00 0.00 H new ATOM 0 HB3 GLU A 21 3.986 -6.328 -9.071 1.00 0.00 H new ATOM 0 HG2 GLU A 21 2.195 -7.647 -10.160 1.00 0.00 H new ATOM 0 HG3 GLU A 21 1.854 -6.316 -11.248 1.00 0.00 H new ATOM 315 N CYS A 22 1.333 -2.945 -9.249 1.00 0.00 N ATOM 316 CA CYS A 22 0.268 -1.963 -9.575 1.00 0.00 C ATOM 317 C CYS A 22 0.880 -0.674 -10.206 1.00 0.00 C ATOM 318 O CYS A 22 1.857 -0.161 -9.645 1.00 0.00 O ATOM 319 CB CYS A 22 -0.495 -1.602 -8.285 1.00 0.00 C ATOM 320 SG CYS A 22 -1.917 -0.569 -8.660 1.00 0.00 S ATOM 0 H CYS A 22 2.212 -2.515 -8.962 1.00 0.00 H new ATOM 0 HA CYS A 22 -0.415 -2.406 -10.300 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -0.822 -2.512 -7.783 1.00 0.00 H new ATOM 0 HB3 CYS A 22 0.170 -1.080 -7.597 1.00 0.00 H new ATOM 325 N PRO A 23 0.338 -0.077 -11.313 1.00 0.00 N ATOM 326 CA PRO A 23 0.898 1.160 -11.923 1.00 0.00 C ATOM 327 C PRO A 23 0.792 2.452 -11.031 1.00 0.00 C ATOM 328 O PRO A 23 -0.102 2.508 -10.177 1.00 0.00 O ATOM 329 CB PRO A 23 0.105 1.277 -13.240 1.00 0.00 C ATOM 330 CG PRO A 23 -1.203 0.523 -13.010 1.00 0.00 C ATOM 331 CD PRO A 23 -0.820 -0.608 -12.060 1.00 0.00 C ATOM 0 HA PRO A 23 1.977 1.086 -12.061 1.00 0.00 H new ATOM 0 HB2 PRO A 23 -0.085 2.321 -13.490 1.00 0.00 H new ATOM 0 HB3 PRO A 23 0.663 0.846 -14.071 1.00 0.00 H new ATOM 0 HG2 PRO A 23 -1.964 1.170 -12.573 1.00 0.00 H new ATOM 0 HG3 PRO A 23 -1.610 0.138 -13.945 1.00 0.00 H new ATOM 0 HD2 PRO A 23 -1.643 -0.862 -11.392 1.00 0.00 H new ATOM 0 HD3 PRO A 23 -0.560 -1.515 -12.605 1.00 0.00 H new ATOM 339 N PRO A 24 1.662 3.498 -11.189 1.00 0.00 N ATOM 340 CA PRO A 24 1.699 4.664 -10.267 1.00 0.00 C ATOM 341 C PRO A 24 0.436 5.571 -10.303 1.00 0.00 C ATOM 342 O PRO A 24 -0.101 5.871 -11.375 1.00 0.00 O ATOM 343 CB PRO A 24 2.974 5.419 -10.683 1.00 0.00 C ATOM 344 CG PRO A 24 3.459 4.842 -12.012 1.00 0.00 C ATOM 345 CD PRO A 24 2.764 3.494 -12.170 1.00 0.00 C ATOM 0 HA PRO A 24 1.709 4.335 -9.228 1.00 0.00 H new ATOM 0 HB2 PRO A 24 2.769 6.485 -10.784 1.00 0.00 H new ATOM 0 HB3 PRO A 24 3.744 5.314 -9.919 1.00 0.00 H new ATOM 0 HG2 PRO A 24 3.211 5.507 -12.839 1.00 0.00 H new ATOM 0 HG3 PRO A 24 4.543 4.724 -12.013 1.00 0.00 H new ATOM 0 HD2 PRO A 24 2.386 3.365 -13.184 1.00 0.00 H new ATOM 0 HD3 PRO A 24 3.455 2.672 -11.980 1.00 0.00 H new ATOM 353 N GLY A 25 -0.026 5.969 -9.105 1.00 0.00 N ATOM 354 CA GLY A 25 -1.325 6.664 -8.939 1.00 0.00 C ATOM 355 C GLY A 25 -2.478 5.763 -8.444 1.00 0.00 C ATOM 356 O GLY A 25 -3.142 6.097 -7.460 1.00 0.00 O ATOM 0 H GLY A 25 0.479 5.823 -8.231 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -1.195 7.485 -8.234 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -1.611 7.105 -9.894 1.00 0.00 H new ATOM 360 N GLN A 26 -2.718 4.635 -9.139 1.00 0.00 N ATOM 361 CA GLN A 26 -3.862 3.722 -8.883 1.00 0.00 C ATOM 362 C GLN A 26 -3.875 2.934 -7.531 1.00 0.00 C ATOM 363 O GLN A 26 -4.935 2.399 -7.199 1.00 0.00 O ATOM 364 CB GLN A 26 -3.911 2.730 -10.084 1.00 0.00 C ATOM 365 CG GLN A 26 -4.397 3.276 -11.452 1.00 0.00 C ATOM 366 CD GLN A 26 -3.562 4.371 -12.141 1.00 0.00 C ATOM 367 OE1 GLN A 26 -3.870 5.559 -12.056 1.00 0.00 O ATOM 368 NE2 GLN A 26 -2.490 4.009 -12.826 1.00 0.00 N ATOM 0 H GLN A 26 -2.120 4.323 -9.904 1.00 0.00 H new ATOM 0 HA GLN A 26 -4.743 4.356 -8.788 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -2.910 2.322 -10.223 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -4.559 1.899 -9.806 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -4.471 2.433 -12.139 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -5.406 3.665 -11.315 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -2.237 3.023 -12.894 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -1.916 4.716 -13.286 1.00 0.00 H new ATOM 377 N CYS A 27 -2.775 2.857 -6.744 1.00 0.00 N ATOM 378 CA CYS A 27 -2.779 2.168 -5.428 1.00 0.00 C ATOM 379 C CYS A 27 -3.489 3.028 -4.345 1.00 0.00 C ATOM 380 O CYS A 27 -2.981 4.067 -3.907 1.00 0.00 O ATOM 381 CB CYS A 27 -1.340 1.824 -5.005 1.00 0.00 C ATOM 382 SG CYS A 27 -1.398 0.821 -3.507 1.00 0.00 S ATOM 0 H CYS A 27 -1.874 3.263 -6.996 1.00 0.00 H new ATOM 0 HA CYS A 27 -3.342 1.240 -5.528 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -0.832 1.282 -5.802 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -0.771 2.736 -4.826 1.00 0.00 H new ATOM 387 N ARG A 28 -4.687 2.567 -3.952 1.00 0.00 N ATOM 388 CA ARG A 28 -5.588 3.288 -3.017 1.00 0.00 C ATOM 389 C ARG A 28 -5.578 2.587 -1.634 1.00 0.00 C ATOM 390 O ARG A 28 -5.543 1.357 -1.549 1.00 0.00 O ATOM 391 CB ARG A 28 -7.029 3.290 -3.593 1.00 0.00 C ATOM 392 CG ARG A 28 -7.260 3.945 -4.972 1.00 0.00 C ATOM 393 CD ARG A 28 -6.762 5.395 -5.115 1.00 0.00 C ATOM 394 NE ARG A 28 -7.004 5.863 -6.496 1.00 0.00 N ATOM 395 CZ ARG A 28 -6.461 6.971 -7.037 1.00 0.00 C ATOM 396 NH1 ARG A 28 -5.676 7.817 -6.371 1.00 0.00 N ATOM 397 NH2 ARG A 28 -6.725 7.236 -8.303 1.00 0.00 N ATOM 0 H ARG A 28 -5.068 1.677 -4.273 1.00 0.00 H new ATOM 0 HA ARG A 28 -5.242 4.315 -2.898 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -7.365 2.255 -3.655 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -7.675 3.792 -2.873 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -6.769 3.335 -5.730 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -8.328 3.924 -5.189 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -7.279 6.040 -4.405 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -5.699 5.451 -4.881 1.00 0.00 H new ATOM 0 HE ARG A 28 -7.627 5.307 -7.082 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -5.454 7.643 -5.391 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -5.297 8.639 -6.841 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -7.324 6.610 -8.841 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -6.330 8.067 -8.743 1.00 0.00 H new ATOM 411 N PHE A 29 -5.613 3.389 -0.556 1.00 0.00 N ATOM 412 CA PHE A 29 -5.396 2.889 0.829 1.00 0.00 C ATOM 413 C PHE A 29 -6.684 3.171 1.669 1.00 0.00 C ATOM 414 O PHE A 29 -6.783 4.266 2.237 1.00 0.00 O ATOM 415 CB PHE A 29 -4.113 3.543 1.431 1.00 0.00 C ATOM 416 CG PHE A 29 -2.780 2.969 0.906 1.00 0.00 C ATOM 417 CD1 PHE A 29 -2.306 3.316 -0.365 1.00 0.00 C ATOM 418 CD2 PHE A 29 -2.039 2.076 1.689 1.00 0.00 C ATOM 419 CE1 PHE A 29 -1.132 2.756 -0.856 1.00 0.00 C ATOM 420 CE2 PHE A 29 -0.854 1.529 1.203 1.00 0.00 C ATOM 421 CZ PHE A 29 -0.407 1.867 -0.071 1.00 0.00 C ATOM 0 H PHE A 29 -5.790 4.392 -0.609 1.00 0.00 H new ATOM 0 HA PHE A 29 -5.226 1.812 0.838 1.00 0.00 H new ATOM 0 HB2 PHE A 29 -4.137 4.613 1.223 1.00 0.00 H new ATOM 0 HB3 PHE A 29 -4.139 3.428 2.515 1.00 0.00 H new ATOM 0 HD1 PHE A 29 -2.856 4.023 -0.968 1.00 0.00 H new ATOM 0 HD2 PHE A 29 -2.388 1.810 2.676 1.00 0.00 H new ATOM 0 HE1 PHE A 29 -0.784 3.011 -1.846 1.00 0.00 H new ATOM 0 HE2 PHE A 29 -0.283 0.844 1.813 1.00 0.00 H new ATOM 0 HZ PHE A 29 0.508 1.437 -0.451 1.00 0.00 H new ATOM 431 N PRO A 30 -7.678 2.239 1.805 1.00 0.00 N ATOM 432 CA PRO A 30 -8.883 2.455 2.649 1.00 0.00 C ATOM 433 C PRO A 30 -8.613 2.261 4.175 1.00 0.00 C ATOM 434 O PRO A 30 -7.723 1.509 4.589 1.00 0.00 O ATOM 435 CB PRO A 30 -9.873 1.433 2.061 1.00 0.00 C ATOM 436 CG PRO A 30 -9.007 0.290 1.534 1.00 0.00 C ATOM 437 CD PRO A 30 -7.735 0.975 1.042 1.00 0.00 C ATOM 0 HA PRO A 30 -9.256 3.479 2.619 1.00 0.00 H new ATOM 0 HB2 PRO A 30 -10.571 1.080 2.820 1.00 0.00 H new ATOM 0 HB3 PRO A 30 -10.468 1.876 1.262 1.00 0.00 H new ATOM 0 HG2 PRO A 30 -8.790 -0.437 2.316 1.00 0.00 H new ATOM 0 HG3 PRO A 30 -9.506 -0.248 0.728 1.00 0.00 H new ATOM 0 HD2 PRO A 30 -6.855 0.359 1.228 1.00 0.00 H new ATOM 0 HD3 PRO A 30 -7.774 1.160 -0.031 1.00 0.00 H new ATOM 445 N ARG A 31 -9.404 2.970 4.997 1.00 0.00 N ATOM 446 CA ARG A 31 -9.156 3.108 6.458 1.00 0.00 C ATOM 447 C ARG A 31 -9.497 1.842 7.312 1.00 0.00 C ATOM 448 O ARG A 31 -10.206 0.928 6.875 1.00 0.00 O ATOM 449 CB ARG A 31 -9.894 4.389 6.956 1.00 0.00 C ATOM 450 CG ARG A 31 -11.444 4.370 6.947 1.00 0.00 C ATOM 451 CD ARG A 31 -12.057 5.687 7.455 1.00 0.00 C ATOM 452 NE ARG A 31 -13.538 5.621 7.440 1.00 0.00 N ATOM 453 CZ ARG A 31 -14.349 6.626 7.822 1.00 0.00 C ATOM 454 NH1 ARG A 31 -13.917 7.811 8.250 1.00 0.00 N ATOM 455 NH2 ARG A 31 -15.653 6.424 7.767 1.00 0.00 N ATOM 0 H ARG A 31 -10.235 3.467 4.676 1.00 0.00 H new ATOM 0 HA ARG A 31 -8.081 3.209 6.604 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -9.566 4.592 7.976 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -9.564 5.227 6.342 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -11.795 4.178 5.933 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -11.797 3.546 7.568 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -11.708 5.888 8.468 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -11.719 6.515 6.831 1.00 0.00 H new ATOM 0 HE ARG A 31 -13.972 4.756 7.119 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -12.916 8.000 8.303 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -14.587 8.529 8.524 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -16.017 5.528 7.443 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -16.296 7.164 8.049 1.00 0.00 H new ATOM 469 N GLY A 32 -8.976 1.823 8.554 1.00 0.00 N ATOM 470 CA GLY A 32 -9.364 0.825 9.576 1.00 0.00 C ATOM 471 C GLY A 32 -8.731 -0.561 9.371 1.00 0.00 C ATOM 472 O GLY A 32 -7.504 -0.689 9.314 1.00 0.00 O ATOM 0 H GLY A 32 -8.279 2.493 8.878 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -9.082 1.200 10.560 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -10.449 0.721 9.574 1.00 0.00 H new ATOM 476 N ASP A 33 -9.600 -1.576 9.245 1.00 0.00 N ATOM 477 CA ASP A 33 -9.190 -2.935 8.799 1.00 0.00 C ATOM 478 C ASP A 33 -9.691 -3.170 7.338 1.00 0.00 C ATOM 479 O ASP A 33 -10.531 -4.038 7.077 1.00 0.00 O ATOM 480 CB ASP A 33 -9.702 -3.960 9.851 1.00 0.00 C ATOM 481 CG ASP A 33 -9.158 -5.385 9.673 1.00 0.00 C ATOM 482 OD1 ASP A 33 -7.993 -5.640 10.051 1.00 0.00 O ATOM 483 OD2 ASP A 33 -9.893 -6.254 9.153 1.00 0.00 O ATOM 0 H ASP A 33 -10.597 -1.490 9.444 1.00 0.00 H new ATOM 0 HA ASP A 33 -8.108 -3.057 8.751 1.00 0.00 H new ATOM 0 HB2 ASP A 33 -9.434 -3.604 10.846 1.00 0.00 H new ATOM 0 HB3 ASP A 33 -10.791 -3.993 9.807 1.00 0.00 H new ATOM 488 N ALA A 34 -9.130 -2.393 6.390 1.00 0.00 N ATOM 489 CA ALA A 34 -9.383 -2.552 4.940 1.00 0.00 C ATOM 490 C ALA A 34 -8.025 -2.449 4.196 1.00 0.00 C ATOM 491 O ALA A 34 -7.241 -1.511 4.386 1.00 0.00 O ATOM 492 CB ALA A 34 -10.382 -1.488 4.456 1.00 0.00 C ATOM 0 H ALA A 34 -8.485 -1.633 6.608 1.00 0.00 H new ATOM 0 HA ALA A 34 -9.828 -3.525 4.732 1.00 0.00 H new ATOM 0 HB1 ALA A 34 -10.560 -1.615 3.388 1.00 0.00 H new ATOM 0 HB2 ALA A 34 -11.322 -1.599 4.996 1.00 0.00 H new ATOM 0 HB3 ALA A 34 -9.973 -0.495 4.640 1.00 0.00 H new ATOM 498 N ASP A 35 -7.773 -3.451 3.345 1.00 0.00 N ATOM 499 CA ASP A 35 -6.451 -3.662 2.688 1.00 0.00 C ATOM 500 C ASP A 35 -6.245 -2.772 1.412 1.00 0.00 C ATOM 501 O ASP A 35 -7.238 -2.440 0.753 1.00 0.00 O ATOM 502 CB ASP A 35 -6.283 -5.156 2.309 1.00 0.00 C ATOM 503 CG ASP A 35 -6.116 -6.119 3.494 1.00 0.00 C ATOM 504 OD1 ASP A 35 -4.976 -6.283 3.982 1.00 0.00 O ATOM 505 OD2 ASP A 35 -7.124 -6.711 3.940 1.00 0.00 O ATOM 0 H ASP A 35 -8.472 -4.146 3.084 1.00 0.00 H new ATOM 0 HA ASP A 35 -5.692 -3.363 3.411 1.00 0.00 H new ATOM 0 HB2 ASP A 35 -7.152 -5.467 1.729 1.00 0.00 H new ATOM 0 HB3 ASP A 35 -5.414 -5.253 1.658 1.00 0.00 H new ATOM 510 N PRO A 36 -4.993 -2.399 0.997 1.00 0.00 N ATOM 511 CA PRO A 36 -4.742 -1.574 -0.215 1.00 0.00 C ATOM 512 C PRO A 36 -5.127 -2.272 -1.553 1.00 0.00 C ATOM 513 O PRO A 36 -4.679 -3.392 -1.823 1.00 0.00 O ATOM 514 CB PRO A 36 -3.231 -1.266 -0.150 1.00 0.00 C ATOM 515 CG PRO A 36 -2.776 -1.631 1.263 1.00 0.00 C ATOM 516 CD PRO A 36 -3.749 -2.712 1.726 1.00 0.00 C ATOM 0 HA PRO A 36 -5.368 -0.681 -0.213 1.00 0.00 H new ATOM 0 HB2 PRO A 36 -2.685 -1.844 -0.895 1.00 0.00 H new ATOM 0 HB3 PRO A 36 -3.040 -0.214 -0.360 1.00 0.00 H new ATOM 0 HG2 PRO A 36 -1.749 -1.997 1.264 1.00 0.00 H new ATOM 0 HG3 PRO A 36 -2.806 -0.764 1.923 1.00 0.00 H new ATOM 0 HD2 PRO A 36 -3.383 -3.710 1.484 1.00 0.00 H new ATOM 0 HD3 PRO A 36 -3.899 -2.680 2.805 1.00 0.00 H new ATOM 524 N TYR A 37 -5.960 -1.598 -2.366 1.00 0.00 N ATOM 525 CA TYR A 37 -6.467 -2.154 -3.651 1.00 0.00 C ATOM 526 C TYR A 37 -5.853 -1.391 -4.857 1.00 0.00 C ATOM 527 O TYR A 37 -5.792 -0.156 -4.872 1.00 0.00 O ATOM 528 CB TYR A 37 -8.025 -2.168 -3.676 1.00 0.00 C ATOM 529 CG TYR A 37 -8.778 -0.822 -3.629 1.00 0.00 C ATOM 530 CD1 TYR A 37 -9.095 -0.147 -4.813 1.00 0.00 C ATOM 531 CD2 TYR A 37 -9.144 -0.263 -2.401 1.00 0.00 C ATOM 532 CE1 TYR A 37 -9.768 1.071 -4.768 1.00 0.00 C ATOM 533 CE2 TYR A 37 -9.818 0.954 -2.355 1.00 0.00 C ATOM 534 CZ TYR A 37 -10.137 1.618 -3.539 1.00 0.00 C ATOM 535 OH TYR A 37 -10.770 2.833 -3.494 1.00 0.00 O ATOM 0 H TYR A 37 -6.303 -0.660 -2.161 1.00 0.00 H new ATOM 0 HA TYR A 37 -6.146 -3.192 -3.737 1.00 0.00 H new ATOM 0 HB2 TYR A 37 -8.337 -2.690 -4.581 1.00 0.00 H new ATOM 0 HB3 TYR A 37 -8.364 -2.766 -2.830 1.00 0.00 H new ATOM 0 HD1 TYR A 37 -8.816 -0.573 -5.766 1.00 0.00 H new ATOM 0 HD2 TYR A 37 -8.902 -0.778 -1.483 1.00 0.00 H new ATOM 0 HE1 TYR A 37 -10.004 1.592 -5.684 1.00 0.00 H new ATOM 0 HE2 TYR A 37 -10.094 1.384 -1.403 1.00 0.00 H new ATOM 0 HH TYR A 37 -10.959 3.069 -2.562 1.00 0.00 H new ATOM 545 N CYS A 38 -5.462 -2.149 -5.897 1.00 0.00 N ATOM 546 CA CYS A 38 -5.032 -1.576 -7.196 1.00 0.00 C ATOM 547 C CYS A 38 -6.279 -1.269 -8.072 1.00 0.00 C ATOM 548 O CYS A 38 -7.094 -2.156 -8.353 1.00 0.00 O ATOM 549 CB CYS A 38 -4.079 -2.566 -7.888 1.00 0.00 C ATOM 550 SG CYS A 38 -3.349 -1.782 -9.330 1.00 0.00 S ATOM 0 H CYS A 38 -5.433 -3.168 -5.867 1.00 0.00 H new ATOM 0 HA CYS A 38 -4.499 -0.638 -7.041 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -3.297 -2.880 -7.196 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -4.622 -3.464 -8.184 1.00 0.00 H new ATOM 555 N GLU A 39 -6.426 0.007 -8.468 1.00 0.00 N ATOM 556 CA GLU A 39 -7.660 0.518 -9.114 1.00 0.00 C ATOM 557 C GLU A 39 -7.577 0.317 -10.646 1.00 0.00 C ATOM 558 O GLU A 39 -6.789 1.010 -11.328 1.00 0.00 O ATOM 559 CB GLU A 39 -7.850 1.999 -8.687 1.00 0.00 C ATOM 560 CG GLU A 39 -9.216 2.611 -9.063 1.00 0.00 C ATOM 561 CD GLU A 39 -9.346 4.065 -8.602 1.00 0.00 C ATOM 562 OE1 GLU A 39 -9.791 4.300 -7.457 1.00 0.00 O ATOM 563 OE2 GLU A 39 -8.996 4.979 -9.381 1.00 0.00 O ATOM 564 OXT GLU A 39 -8.310 -0.552 -11.170 1.00 0.00 O ATOM 0 H GLU A 39 -5.700 0.714 -8.353 1.00 0.00 H new ATOM 0 HA GLU A 39 -8.542 -0.036 -8.791 1.00 0.00 H new ATOM 0 HB2 GLU A 39 -7.721 2.071 -7.607 1.00 0.00 H new ATOM 0 HB3 GLU A 39 -7.062 2.598 -9.143 1.00 0.00 H new ATOM 0 HG2 GLU A 39 -9.349 2.561 -10.144 1.00 0.00 H new ATOM 0 HG3 GLU A 39 -10.013 2.017 -8.616 1.00 0.00 H new TER 571 GLU A 39