USER MOD reduce.3.24.130724 H: found=0, std=0, add=285, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 286 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 11 GLN : amide:sc=-0.00914 X(o=-0.0091,f=-0.46) USER MOD Single : A 17 SER OG : rot 160:sc= 0 USER MOD Single : A 19 GLN : amide:sc= -2.9! K(o=-2.9!,f=-0.58) USER MOD Single : A 23 MET CE :methyl -158:sc= -0.254 (180deg=-1.08) USER MOD Single : A 35 GLN : amide:sc= -0.915 K(o=-0.91,f=0) USER MOD Single : A 37 SER OG : rot 74:sc= 0.836 USER MOD Single : A 38 MET CE :methyl 164:sc= -0.123 (180deg=-0.542) USER MOD Single : A 39 GLN : amide:sc= -1.08 K(o=-1.1,f=0) USER MOD ----------------------------------------------------------------- ATOM 21 N LEU A 3 -17.577 1.937 -2.039 1.00 0.00 N ATOM 22 CA LEU A 3 -16.770 2.220 -0.861 1.00 0.00 C ATOM 23 C LEU A 3 -15.602 3.101 -1.237 1.00 0.00 C ATOM 24 O LEU A 3 -14.566 3.135 -0.571 1.00 0.00 O ATOM 25 CB LEU A 3 -16.300 0.936 -0.197 1.00 0.00 C ATOM 26 CG LEU A 3 -17.430 0.190 0.475 1.00 0.00 C ATOM 27 CD1 LEU A 3 -18.037 -0.844 -0.458 1.00 0.00 C ATOM 28 CD2 LEU A 3 -16.968 -0.444 1.775 1.00 0.00 C ATOM 0 HA LEU A 3 -17.386 2.752 -0.136 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -15.836 0.292 -0.944 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -15.533 1.171 0.541 1.00 0.00 H new ATOM 0 HG LEU A 3 -18.209 0.913 0.717 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -18.847 -1.364 0.053 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -18.428 -0.348 -1.346 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -17.272 -1.563 -0.751 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -17.801 -0.974 2.237 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -16.160 -1.146 1.570 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -16.612 0.332 2.452 1.00 0.00 H new ATOM 40 N ASP A 4 -15.820 3.825 -2.312 1.00 0.00 N ATOM 41 CA ASP A 4 -14.824 4.724 -2.888 1.00 0.00 C ATOM 42 C ASP A 4 -14.420 5.800 -1.896 1.00 0.00 C ATOM 43 O ASP A 4 -13.256 6.187 -1.831 1.00 0.00 O ATOM 44 CB ASP A 4 -15.378 5.387 -4.149 1.00 0.00 C ATOM 45 CG ASP A 4 -15.744 4.389 -5.227 1.00 0.00 C ATOM 46 OD1 ASP A 4 -16.824 3.766 -5.125 1.00 0.00 O ATOM 47 OD2 ASP A 4 -14.960 4.231 -6.186 1.00 0.00 O ATOM 0 H ASP A 4 -16.703 3.811 -2.823 1.00 0.00 H new ATOM 0 HA ASP A 4 -13.946 4.130 -3.140 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -16.260 5.972 -3.888 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -14.638 6.084 -4.542 1.00 0.00 H new ATOM 52 N GLU A 5 -15.393 6.264 -1.122 1.00 0.00 N ATOM 53 CA GLU A 5 -15.163 7.305 -0.126 1.00 0.00 C ATOM 54 C GLU A 5 -14.048 6.897 0.833 1.00 0.00 C ATOM 55 O GLU A 5 -13.246 7.726 1.264 1.00 0.00 O ATOM 56 CB GLU A 5 -16.450 7.581 0.653 1.00 0.00 C ATOM 57 CG GLU A 5 -17.640 7.914 -0.232 1.00 0.00 C ATOM 58 CD GLU A 5 -17.444 9.192 -1.021 1.00 0.00 C ATOM 59 OE1 GLU A 5 -17.593 10.283 -0.438 1.00 0.00 O ATOM 60 OE2 GLU A 5 -17.149 9.112 -2.232 1.00 0.00 O ATOM 0 H GLU A 5 -16.357 5.933 -1.165 1.00 0.00 H new ATOM 0 HA GLU A 5 -14.858 8.215 -0.643 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -16.692 6.708 1.259 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -16.277 8.408 1.341 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -17.816 7.089 -0.923 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -18.533 8.007 0.387 1.00 0.00 H new ATOM 67 N ASP A 6 -14.003 5.610 1.161 1.00 0.00 N ATOM 68 CA ASP A 6 -12.944 5.069 2.006 1.00 0.00 C ATOM 69 C ASP A 6 -11.715 4.734 1.172 1.00 0.00 C ATOM 70 O ASP A 6 -10.583 4.997 1.581 1.00 0.00 O ATOM 71 CB ASP A 6 -13.418 3.811 2.743 1.00 0.00 C ATOM 72 CG ASP A 6 -14.397 4.117 3.858 1.00 0.00 C ATOM 73 OD1 ASP A 6 -13.950 4.351 5.000 1.00 0.00 O ATOM 74 OD2 ASP A 6 -15.619 4.120 3.598 1.00 0.00 O ATOM 0 H ASP A 6 -14.689 4.921 0.854 1.00 0.00 H new ATOM 0 HA ASP A 6 -12.685 5.831 2.741 1.00 0.00 H new ATOM 0 HB2 ASP A 6 -13.887 3.133 2.030 1.00 0.00 H new ATOM 0 HB3 ASP A 6 -12.554 3.291 3.157 1.00 0.00 H new ATOM 79 N GLU A 7 -11.951 4.164 -0.006 1.00 0.00 N ATOM 80 CA GLU A 7 -10.872 3.724 -0.885 1.00 0.00 C ATOM 81 C GLU A 7 -9.924 4.864 -1.243 1.00 0.00 C ATOM 82 O GLU A 7 -8.713 4.670 -1.278 1.00 0.00 O ATOM 83 CB GLU A 7 -11.428 3.097 -2.163 1.00 0.00 C ATOM 84 CG GLU A 7 -12.098 1.752 -1.939 1.00 0.00 C ATOM 85 CD GLU A 7 -12.366 1.022 -3.235 1.00 0.00 C ATOM 86 OE1 GLU A 7 -13.298 1.417 -3.964 1.00 0.00 O ATOM 87 OE2 GLU A 7 -11.628 0.059 -3.543 1.00 0.00 O ATOM 0 H GLU A 7 -12.886 3.995 -0.376 1.00 0.00 H new ATOM 0 HA GLU A 7 -10.306 2.973 -0.334 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -12.148 3.782 -2.610 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -10.617 2.974 -2.880 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -11.465 1.135 -1.301 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -13.038 1.901 -1.407 1.00 0.00 H new ATOM 94 N GLU A 8 -10.470 6.045 -1.501 1.00 0.00 N ATOM 95 CA GLU A 8 -9.654 7.201 -1.858 1.00 0.00 C ATOM 96 C GLU A 8 -8.652 7.530 -0.753 1.00 0.00 C ATOM 97 O GLU A 8 -7.471 7.755 -1.022 1.00 0.00 O ATOM 98 CB GLU A 8 -10.546 8.410 -2.142 1.00 0.00 C ATOM 99 CG GLU A 8 -11.460 8.220 -3.341 1.00 0.00 C ATOM 100 CD GLU A 8 -10.715 8.220 -4.661 1.00 0.00 C ATOM 101 OE1 GLU A 8 -9.957 7.266 -4.925 1.00 0.00 O ATOM 102 OE2 GLU A 8 -10.890 9.180 -5.445 1.00 0.00 O ATOM 0 H GLU A 8 -11.473 6.229 -1.470 1.00 0.00 H new ATOM 0 HA GLU A 8 -9.093 6.954 -2.760 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -11.154 8.618 -1.261 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -9.917 9.284 -2.309 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -11.999 7.278 -3.234 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -12.206 9.015 -3.351 1.00 0.00 H new ATOM 109 N ASP A 9 -9.118 7.538 0.493 1.00 0.00 N ATOM 110 CA ASP A 9 -8.243 7.823 1.630 1.00 0.00 C ATOM 111 C ASP A 9 -7.321 6.641 1.908 1.00 0.00 C ATOM 112 O ASP A 9 -6.196 6.810 2.386 1.00 0.00 O ATOM 113 CB ASP A 9 -9.061 8.158 2.881 1.00 0.00 C ATOM 114 CG ASP A 9 -8.185 8.556 4.056 1.00 0.00 C ATOM 115 OD1 ASP A 9 -7.591 9.657 4.015 1.00 0.00 O ATOM 116 OD2 ASP A 9 -8.080 7.773 5.024 1.00 0.00 O ATOM 0 H ASP A 9 -10.090 7.352 0.742 1.00 0.00 H new ATOM 0 HA ASP A 9 -7.634 8.690 1.374 1.00 0.00 H new ATOM 0 HB2 ASP A 9 -9.751 8.971 2.654 1.00 0.00 H new ATOM 0 HB3 ASP A 9 -9.666 7.295 3.158 1.00 0.00 H new ATOM 121 N LEU A 10 -7.801 5.442 1.599 1.00 0.00 N ATOM 122 CA LEU A 10 -6.999 4.232 1.731 1.00 0.00 C ATOM 123 C LEU A 10 -5.827 4.300 0.754 1.00 0.00 C ATOM 124 O LEU A 10 -4.672 4.110 1.133 1.00 0.00 O ATOM 125 CB LEU A 10 -7.873 2.994 1.454 1.00 0.00 C ATOM 126 CG LEU A 10 -7.431 1.677 2.107 1.00 0.00 C ATOM 127 CD1 LEU A 10 -6.027 1.273 1.685 1.00 0.00 C ATOM 128 CD2 LEU A 10 -7.531 1.798 3.615 1.00 0.00 C ATOM 0 H LEU A 10 -8.747 5.282 1.253 1.00 0.00 H new ATOM 0 HA LEU A 10 -6.609 4.153 2.746 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -8.888 3.214 1.785 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -7.915 2.842 0.376 1.00 0.00 H new ATOM 0 HG LEU A 10 -8.100 0.887 1.764 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -5.756 0.336 2.171 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -5.996 1.143 0.603 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -5.321 2.050 1.978 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -7.217 0.862 4.077 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -6.886 2.607 3.959 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -8.562 2.013 3.895 1.00 0.00 H new ATOM 140 N GLN A 11 -6.135 4.599 -0.505 1.00 0.00 N ATOM 141 CA GLN A 11 -5.110 4.745 -1.530 1.00 0.00 C ATOM 142 C GLN A 11 -4.195 5.916 -1.195 1.00 0.00 C ATOM 143 O GLN A 11 -2.995 5.867 -1.456 1.00 0.00 O ATOM 144 CB GLN A 11 -5.739 4.946 -2.911 1.00 0.00 C ATOM 145 CG GLN A 11 -6.619 3.791 -3.358 1.00 0.00 C ATOM 146 CD GLN A 11 -7.251 4.030 -4.716 1.00 0.00 C ATOM 147 OE1 GLN A 11 -6.666 4.679 -5.585 1.00 0.00 O ATOM 148 NE2 GLN A 11 -8.459 3.525 -4.899 1.00 0.00 N ATOM 0 H GLN A 11 -7.088 4.745 -0.839 1.00 0.00 H new ATOM 0 HA GLN A 11 -4.521 3.828 -1.554 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -6.333 5.860 -2.900 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -4.945 5.091 -3.644 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -6.024 2.879 -3.394 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -7.404 3.630 -2.619 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -8.908 2.994 -4.153 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -8.942 3.667 -5.786 1.00 0.00 H new ATOM 157 N ARG A 12 -4.771 6.966 -0.613 1.00 0.00 N ATOM 158 CA ARG A 12 -3.984 8.095 -0.142 1.00 0.00 C ATOM 159 C ARG A 12 -2.949 7.631 0.873 1.00 0.00 C ATOM 160 O ARG A 12 -1.790 7.998 0.781 1.00 0.00 O ATOM 161 CB ARG A 12 -4.864 9.168 0.492 1.00 0.00 C ATOM 162 CG ARG A 12 -4.061 10.357 0.995 1.00 0.00 C ATOM 163 CD ARG A 12 -3.460 11.143 -0.159 1.00 0.00 C ATOM 164 NE ARG A 12 -4.421 12.103 -0.701 1.00 0.00 N ATOM 165 CZ ARG A 12 -4.751 12.193 -1.990 1.00 0.00 C ATOM 166 NH1 ARG A 12 -4.122 11.456 -2.897 1.00 0.00 N ATOM 167 NH2 ARG A 12 -5.704 13.033 -2.376 1.00 0.00 N ATOM 0 H ARG A 12 -5.775 7.055 -0.458 1.00 0.00 H new ATOM 0 HA ARG A 12 -3.484 8.527 -1.009 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -5.596 9.511 -0.239 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -5.421 8.733 1.322 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -4.704 11.009 1.587 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -3.266 10.009 1.655 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -2.568 11.669 0.181 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -3.145 10.457 -0.945 1.00 0.00 H new ATOM 0 HE ARG A 12 -4.869 12.747 -0.049 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -3.381 10.816 -2.610 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -4.379 11.529 -3.881 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -6.185 13.611 -1.686 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -5.955 13.101 -3.362 1.00 0.00 H new ATOM 181 N ALA A 13 -3.382 6.823 1.836 1.00 0.00 N ATOM 182 CA ALA A 13 -2.492 6.296 2.868 1.00 0.00 C ATOM 183 C ALA A 13 -1.374 5.458 2.252 1.00 0.00 C ATOM 184 O ALA A 13 -0.224 5.510 2.696 1.00 0.00 O ATOM 185 CB ALA A 13 -3.285 5.473 3.873 1.00 0.00 C ATOM 0 H ALA A 13 -4.351 6.517 1.924 1.00 0.00 H new ATOM 0 HA ALA A 13 -2.033 7.137 3.387 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -2.612 5.085 4.638 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -4.042 6.102 4.341 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -3.770 4.642 3.361 1.00 0.00 H new ATOM 191 N LEU A 14 -1.717 4.696 1.222 1.00 0.00 N ATOM 192 CA LEU A 14 -0.742 3.882 0.508 1.00 0.00 C ATOM 193 C LEU A 14 0.282 4.764 -0.202 1.00 0.00 C ATOM 194 O LEU A 14 1.489 4.574 -0.055 1.00 0.00 O ATOM 195 CB LEU A 14 -1.446 2.972 -0.502 1.00 0.00 C ATOM 196 CG LEU A 14 -2.428 1.967 0.104 1.00 0.00 C ATOM 197 CD1 LEU A 14 -3.144 1.193 -0.993 1.00 0.00 C ATOM 198 CD2 LEU A 14 -1.705 1.013 1.044 1.00 0.00 C ATOM 0 H LEU A 14 -2.668 4.625 0.861 1.00 0.00 H new ATOM 0 HA LEU A 14 -0.217 3.262 1.235 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -1.983 3.596 -1.217 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -0.689 2.424 -1.063 1.00 0.00 H new ATOM 0 HG LEU A 14 -3.172 2.518 0.679 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -3.838 0.483 -0.544 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -3.695 1.887 -1.628 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -2.412 0.654 -1.595 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -2.420 0.306 1.465 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -0.939 0.469 0.492 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -1.238 1.580 1.849 1.00 0.00 H new ATOM 210 N ALA A 15 -0.207 5.741 -0.959 1.00 0.00 N ATOM 211 CA ALA A 15 0.664 6.674 -1.665 1.00 0.00 C ATOM 212 C ALA A 15 1.425 7.550 -0.679 1.00 0.00 C ATOM 213 O ALA A 15 2.575 7.927 -0.917 1.00 0.00 O ATOM 214 CB ALA A 15 -0.149 7.532 -2.620 1.00 0.00 C ATOM 0 H ALA A 15 -1.204 5.907 -1.099 1.00 0.00 H new ATOM 0 HA ALA A 15 1.389 6.100 -2.242 1.00 0.00 H new ATOM 0 HB1 ALA A 15 0.513 8.224 -3.141 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -0.650 6.893 -3.347 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -0.894 8.096 -2.058 1.00 0.00 H new ATOM 220 N LEU A 16 0.771 7.863 0.430 1.00 0.00 N ATOM 221 CA LEU A 16 1.380 8.616 1.508 1.00 0.00 C ATOM 222 C LEU A 16 2.627 7.888 1.995 1.00 0.00 C ATOM 223 O LEU A 16 3.703 8.469 2.069 1.00 0.00 O ATOM 224 CB LEU A 16 0.363 8.779 2.644 1.00 0.00 C ATOM 225 CG LEU A 16 0.723 9.755 3.764 1.00 0.00 C ATOM 226 CD1 LEU A 16 -0.555 10.240 4.420 1.00 0.00 C ATOM 227 CD2 LEU A 16 1.623 9.095 4.800 1.00 0.00 C ATOM 0 H LEU A 16 -0.199 7.600 0.605 1.00 0.00 H new ATOM 0 HA LEU A 16 1.674 9.605 1.157 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -0.584 9.098 2.208 1.00 0.00 H new ATOM 0 HB3 LEU A 16 0.194 7.799 3.090 1.00 0.00 H new ATOM 0 HG LEU A 16 1.269 10.597 3.338 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -0.311 10.937 5.221 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -1.177 10.742 3.679 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -1.098 9.389 4.832 1.00 0.00 H new ATOM 0 HD21 LEU A 16 1.863 9.813 5.584 1.00 0.00 H new ATOM 0 HD22 LEU A 16 1.108 8.239 5.237 1.00 0.00 H new ATOM 0 HD23 LEU A 16 2.543 8.760 4.322 1.00 0.00 H new ATOM 239 N SER A 17 2.479 6.601 2.289 1.00 0.00 N ATOM 240 CA SER A 17 3.599 5.790 2.735 1.00 0.00 C ATOM 241 C SER A 17 4.659 5.673 1.639 1.00 0.00 C ATOM 242 O SER A 17 5.843 5.531 1.933 1.00 0.00 O ATOM 243 CB SER A 17 3.118 4.400 3.160 1.00 0.00 C ATOM 244 OG SER A 17 4.179 3.645 3.724 1.00 0.00 O ATOM 0 H SER A 17 1.593 6.099 2.226 1.00 0.00 H new ATOM 0 HA SER A 17 4.051 6.282 3.596 1.00 0.00 H new ATOM 0 HB2 SER A 17 2.310 4.497 3.885 1.00 0.00 H new ATOM 0 HB3 SER A 17 2.710 3.873 2.297 1.00 0.00 H new ATOM 0 HG SER A 17 3.810 2.918 4.267 1.00 0.00 H new ATOM 250 N ARG A 18 4.231 5.740 0.381 1.00 0.00 N ATOM 251 CA ARG A 18 5.154 5.671 -0.748 1.00 0.00 C ATOM 252 C ARG A 18 6.100 6.866 -0.753 1.00 0.00 C ATOM 253 O ARG A 18 7.312 6.706 -0.900 1.00 0.00 O ATOM 254 CB ARG A 18 4.397 5.610 -2.075 1.00 0.00 C ATOM 255 CG ARG A 18 3.680 4.291 -2.313 1.00 0.00 C ATOM 256 CD ARG A 18 2.956 4.289 -3.651 1.00 0.00 C ATOM 257 NE ARG A 18 2.398 2.976 -3.972 1.00 0.00 N ATOM 258 CZ ARG A 18 2.399 2.451 -5.198 1.00 0.00 C ATOM 259 NH1 ARG A 18 2.879 3.149 -6.220 1.00 0.00 N ATOM 260 NH2 ARG A 18 1.896 1.243 -5.405 1.00 0.00 N ATOM 0 H ARG A 18 3.251 5.842 0.118 1.00 0.00 H new ATOM 0 HA ARG A 18 5.739 4.758 -0.635 1.00 0.00 H new ATOM 0 HB2 ARG A 18 3.668 6.420 -2.104 1.00 0.00 H new ATOM 0 HB3 ARG A 18 5.099 5.784 -2.891 1.00 0.00 H new ATOM 0 HG2 ARG A 18 4.400 3.473 -2.285 1.00 0.00 H new ATOM 0 HG3 ARG A 18 2.965 4.113 -1.510 1.00 0.00 H new ATOM 0 HD2 ARG A 18 2.155 5.028 -3.630 1.00 0.00 H new ATOM 0 HD3 ARG A 18 3.648 4.591 -4.438 1.00 0.00 H new ATOM 0 HE ARG A 18 1.985 2.431 -3.215 1.00 0.00 H new ATOM 0 HH11 ARG A 18 3.248 4.088 -6.068 1.00 0.00 H new ATOM 0 HH12 ARG A 18 2.879 2.746 -7.157 1.00 0.00 H new ATOM 0 HH21 ARG A 18 1.507 0.712 -4.626 1.00 0.00 H new ATOM 0 HH22 ARG A 18 1.898 0.844 -6.344 1.00 0.00 H new ATOM 274 N GLN A 19 5.546 8.062 -0.579 1.00 0.00 N ATOM 275 CA GLN A 19 6.353 9.281 -0.542 1.00 0.00 C ATOM 276 C GLN A 19 7.108 9.383 0.782 1.00 0.00 C ATOM 277 O GLN A 19 8.008 10.211 0.939 1.00 0.00 O ATOM 278 CB GLN A 19 5.481 10.525 -0.754 1.00 0.00 C ATOM 279 CG GLN A 19 4.444 10.744 0.332 1.00 0.00 C ATOM 280 CD GLN A 19 3.592 11.976 0.096 1.00 0.00 C ATOM 281 OE1 GLN A 19 4.046 12.959 -0.492 1.00 0.00 O ATOM 282 NE2 GLN A 19 2.351 11.931 0.554 1.00 0.00 N ATOM 0 H GLN A 19 4.544 8.215 -0.462 1.00 0.00 H new ATOM 0 HA GLN A 19 7.077 9.230 -1.355 1.00 0.00 H new ATOM 0 HB2 GLN A 19 6.125 11.403 -0.809 1.00 0.00 H new ATOM 0 HB3 GLN A 19 4.974 10.441 -1.715 1.00 0.00 H new ATOM 0 HG2 GLN A 19 3.798 9.868 0.392 1.00 0.00 H new ATOM 0 HG3 GLN A 19 4.947 10.836 1.294 1.00 0.00 H new ATOM 0 HE21 GLN A 19 2.015 11.097 1.035 1.00 0.00 H new ATOM 0 HE22 GLN A 19 1.731 12.730 0.425 1.00 0.00 H new ATOM 291 N GLU A 20 6.724 8.540 1.732 1.00 0.00 N ATOM 292 CA GLU A 20 7.417 8.448 3.006 1.00 0.00 C ATOM 293 C GLU A 20 8.656 7.579 2.878 1.00 0.00 C ATOM 294 O GLU A 20 9.545 7.630 3.728 1.00 0.00 O ATOM 295 CB GLU A 20 6.498 7.874 4.085 1.00 0.00 C ATOM 296 CG GLU A 20 5.419 8.839 4.540 1.00 0.00 C ATOM 297 CD GLU A 20 6.002 10.127 5.067 1.00 0.00 C ATOM 298 OE1 GLU A 20 6.575 10.109 6.172 1.00 0.00 O ATOM 299 OE2 GLU A 20 5.899 11.158 4.374 1.00 0.00 O ATOM 0 H GLU A 20 5.930 7.907 1.641 1.00 0.00 H new ATOM 0 HA GLU A 20 7.716 9.455 3.297 1.00 0.00 H new ATOM 0 HB2 GLU A 20 6.026 6.968 3.705 1.00 0.00 H new ATOM 0 HB3 GLU A 20 7.100 7.583 4.946 1.00 0.00 H new ATOM 0 HG2 GLU A 20 4.752 9.057 3.706 1.00 0.00 H new ATOM 0 HG3 GLU A 20 4.816 8.369 5.317 1.00 0.00 H new ATOM 306 N ILE A 21 8.707 6.774 1.824 1.00 0.00 N ATOM 307 CA ILE A 21 9.841 5.895 1.605 1.00 0.00 C ATOM 308 C ILE A 21 11.017 6.684 1.037 1.00 0.00 C ATOM 309 O ILE A 21 11.887 7.115 1.792 1.00 0.00 O ATOM 310 CB ILE A 21 9.492 4.714 0.667 1.00 0.00 C ATOM 311 CG1 ILE A 21 8.307 3.930 1.226 1.00 0.00 C ATOM 312 CG2 ILE A 21 10.694 3.794 0.482 1.00 0.00 C ATOM 313 CD1 ILE A 21 8.583 3.292 2.563 1.00 0.00 C ATOM 0 H ILE A 21 7.979 6.714 1.113 1.00 0.00 H new ATOM 0 HA ILE A 21 10.117 5.474 2.572 1.00 0.00 H new ATOM 0 HB ILE A 21 9.220 5.119 -0.308 1.00 0.00 H new ATOM 0 HG12 ILE A 21 7.452 4.599 1.322 1.00 0.00 H new ATOM 0 HG13 ILE A 21 8.027 3.154 0.513 1.00 0.00 H new ATOM 0 HG21 ILE A 21 10.424 2.972 -0.181 1.00 0.00 H new ATOM 0 HG22 ILE A 21 11.519 4.357 0.045 1.00 0.00 H new ATOM 0 HG23 ILE A 21 10.999 3.395 1.449 1.00 0.00 H new ATOM 0 HD11 ILE A 21 7.697 2.752 2.898 1.00 0.00 H new ATOM 0 HD12 ILE A 21 9.418 2.597 2.469 1.00 0.00 H new ATOM 0 HD13 ILE A 21 8.834 4.064 3.290 1.00 0.00 H new ATOM 325 N ASP A 22 10.999 6.902 -0.286 1.00 0.00 N ATOM 326 CA ASP A 22 12.094 7.568 -1.006 1.00 0.00 C ATOM 327 C ASP A 22 13.449 7.154 -0.433 1.00 0.00 C ATOM 328 O ASP A 22 14.246 7.989 -0.008 1.00 0.00 O ATOM 329 CB ASP A 22 11.926 9.091 -0.954 1.00 0.00 C ATOM 330 CG ASP A 22 12.697 9.789 -2.057 1.00 0.00 C ATOM 331 OD1 ASP A 22 12.273 9.694 -3.230 1.00 0.00 O ATOM 332 OD2 ASP A 22 13.724 10.430 -1.766 1.00 0.00 O ATOM 0 H ASP A 22 10.224 6.621 -0.887 1.00 0.00 H new ATOM 0 HA ASP A 22 12.057 7.255 -2.049 1.00 0.00 H new ATOM 0 HB2 ASP A 22 10.868 9.341 -1.037 1.00 0.00 H new ATOM 0 HB3 ASP A 22 12.265 9.460 0.014 1.00 0.00 H new ATOM 337 N MET A 23 13.681 5.852 -0.406 1.00 0.00 N ATOM 338 CA MET A 23 14.832 5.288 0.278 1.00 0.00 C ATOM 339 C MET A 23 15.710 4.538 -0.716 1.00 0.00 C ATOM 340 O MET A 23 15.244 4.132 -1.781 1.00 0.00 O ATOM 341 CB MET A 23 14.335 4.358 1.392 1.00 0.00 C ATOM 342 CG MET A 23 15.409 3.898 2.364 1.00 0.00 C ATOM 343 SD MET A 23 14.732 2.990 3.766 1.00 0.00 S ATOM 344 CE MET A 23 13.701 4.252 4.514 1.00 0.00 C ATOM 0 H MET A 23 13.081 5.160 -0.855 1.00 0.00 H new ATOM 0 HA MET A 23 15.435 6.081 0.721 1.00 0.00 H new ATOM 0 HB2 MET A 23 13.553 4.871 1.952 1.00 0.00 H new ATOM 0 HB3 MET A 23 13.877 3.480 0.936 1.00 0.00 H new ATOM 0 HG2 MET A 23 16.124 3.266 1.837 1.00 0.00 H new ATOM 0 HG3 MET A 23 15.959 4.765 2.729 1.00 0.00 H new ATOM 0 HE1 MET A 23 13.528 4.007 5.562 1.00 0.00 H new ATOM 0 HE2 MET A 23 14.201 5.218 4.445 1.00 0.00 H new ATOM 0 HE3 MET A 23 12.746 4.299 3.990 1.00 0.00 H new ATOM 354 N GLU A 24 16.979 4.376 -0.368 1.00 0.00 N ATOM 355 CA GLU A 24 17.954 3.765 -1.261 1.00 0.00 C ATOM 356 C GLU A 24 18.003 2.248 -1.067 1.00 0.00 C ATOM 357 O GLU A 24 18.158 1.495 -2.031 1.00 0.00 O ATOM 358 CB GLU A 24 19.335 4.378 -1.004 1.00 0.00 C ATOM 359 CG GLU A 24 20.442 3.816 -1.880 1.00 0.00 C ATOM 360 CD GLU A 24 21.818 4.236 -1.410 1.00 0.00 C ATOM 361 OE1 GLU A 24 22.280 3.705 -0.380 1.00 0.00 O ATOM 362 OE2 GLU A 24 22.450 5.088 -2.069 1.00 0.00 O ATOM 0 H GLU A 24 17.360 4.662 0.534 1.00 0.00 H new ATOM 0 HA GLU A 24 17.655 3.960 -2.291 1.00 0.00 H new ATOM 0 HB2 GLU A 24 19.276 5.455 -1.160 1.00 0.00 H new ATOM 0 HB3 GLU A 24 19.600 4.221 0.042 1.00 0.00 H new ATOM 0 HG2 GLU A 24 20.380 2.728 -1.886 1.00 0.00 H new ATOM 0 HG3 GLU A 24 20.294 4.150 -2.907 1.00 0.00 H new ATOM 369 N ASP A 25 17.872 1.802 0.177 1.00 0.00 N ATOM 370 CA ASP A 25 17.923 0.372 0.479 1.00 0.00 C ATOM 371 C ASP A 25 16.681 -0.059 1.250 1.00 0.00 C ATOM 372 O ASP A 25 16.050 0.766 1.909 1.00 0.00 O ATOM 373 CB ASP A 25 19.188 0.034 1.275 1.00 0.00 C ATOM 374 CG ASP A 25 19.434 -1.459 1.353 1.00 0.00 C ATOM 375 OD1 ASP A 25 19.610 -2.089 0.288 1.00 0.00 O ATOM 376 OD2 ASP A 25 19.461 -2.014 2.470 1.00 0.00 O ATOM 0 H ASP A 25 17.731 2.403 0.989 1.00 0.00 H new ATOM 0 HA ASP A 25 17.951 -0.174 -0.464 1.00 0.00 H new ATOM 0 HB2 ASP A 25 20.047 0.518 0.811 1.00 0.00 H new ATOM 0 HB3 ASP A 25 19.100 0.439 2.283 1.00 0.00 H new ATOM 381 N GLU A 26 16.321 -1.345 1.126 1.00 0.00 N ATOM 382 CA GLU A 26 15.167 -1.935 1.830 1.00 0.00 C ATOM 383 C GLU A 26 13.834 -1.471 1.246 1.00 0.00 C ATOM 384 O GLU A 26 12.802 -2.108 1.463 1.00 0.00 O ATOM 385 CB GLU A 26 15.209 -1.615 3.321 1.00 0.00 C ATOM 386 CG GLU A 26 16.381 -2.245 4.048 1.00 0.00 C ATOM 387 CD GLU A 26 16.419 -1.872 5.511 1.00 0.00 C ATOM 388 OE1 GLU A 26 15.656 -2.468 6.300 1.00 0.00 O ATOM 389 OE2 GLU A 26 17.210 -0.981 5.878 1.00 0.00 O ATOM 0 H GLU A 26 16.821 -2.008 0.534 1.00 0.00 H new ATOM 0 HA GLU A 26 15.241 -3.014 1.691 1.00 0.00 H new ATOM 0 HB2 GLU A 26 15.252 -0.534 3.450 1.00 0.00 H new ATOM 0 HB3 GLU A 26 14.282 -1.955 3.783 1.00 0.00 H new ATOM 0 HG2 GLU A 26 16.323 -3.329 3.954 1.00 0.00 H new ATOM 0 HG3 GLU A 26 17.311 -1.933 3.572 1.00 0.00 H new ATOM 396 N GLU A 27 13.865 -0.370 0.506 1.00 0.00 N ATOM 397 CA GLU A 27 12.661 0.235 -0.058 1.00 0.00 C ATOM 398 C GLU A 27 11.838 -0.764 -0.873 1.00 0.00 C ATOM 399 O GLU A 27 10.625 -0.618 -0.980 1.00 0.00 O ATOM 400 CB GLU A 27 13.031 1.465 -0.904 1.00 0.00 C ATOM 401 CG GLU A 27 13.935 1.179 -2.099 1.00 0.00 C ATOM 402 CD GLU A 27 13.174 0.682 -3.313 1.00 0.00 C ATOM 403 OE1 GLU A 27 12.195 1.348 -3.716 1.00 0.00 O ATOM 404 OE2 GLU A 27 13.538 -0.385 -3.853 1.00 0.00 O ATOM 0 H GLU A 27 14.724 0.130 0.279 1.00 0.00 H new ATOM 0 HA GLU A 27 12.033 0.554 0.773 1.00 0.00 H new ATOM 0 HB2 GLU A 27 12.113 1.928 -1.265 1.00 0.00 H new ATOM 0 HB3 GLU A 27 13.524 2.194 -0.261 1.00 0.00 H new ATOM 0 HG2 GLU A 27 14.476 2.087 -2.363 1.00 0.00 H new ATOM 0 HG3 GLU A 27 14.680 0.435 -1.814 1.00 0.00 H new ATOM 411 N ALA A 28 12.503 -1.778 -1.419 1.00 0.00 N ATOM 412 CA ALA A 28 11.837 -2.801 -2.220 1.00 0.00 C ATOM 413 C ALA A 28 10.750 -3.507 -1.417 1.00 0.00 C ATOM 414 O ALA A 28 9.620 -3.659 -1.880 1.00 0.00 O ATOM 415 CB ALA A 28 12.857 -3.813 -2.727 1.00 0.00 C ATOM 0 H ALA A 28 13.509 -1.914 -1.320 1.00 0.00 H new ATOM 0 HA ALA A 28 11.364 -2.312 -3.071 1.00 0.00 H new ATOM 0 HB1 ALA A 28 12.351 -4.572 -3.323 1.00 0.00 H new ATOM 0 HB2 ALA A 28 13.600 -3.304 -3.342 1.00 0.00 H new ATOM 0 HB3 ALA A 28 13.351 -4.288 -1.879 1.00 0.00 H new ATOM 421 N ASP A 29 11.096 -3.910 -0.201 1.00 0.00 N ATOM 422 CA ASP A 29 10.175 -4.648 0.655 1.00 0.00 C ATOM 423 C ASP A 29 9.013 -3.766 1.090 1.00 0.00 C ATOM 424 O ASP A 29 7.850 -4.165 1.015 1.00 0.00 O ATOM 425 CB ASP A 29 10.911 -5.187 1.883 1.00 0.00 C ATOM 426 CG ASP A 29 9.980 -5.889 2.851 1.00 0.00 C ATOM 427 OD1 ASP A 29 9.518 -7.009 2.534 1.00 0.00 O ATOM 428 OD2 ASP A 29 9.719 -5.331 3.939 1.00 0.00 O ATOM 0 H ASP A 29 12.011 -3.738 0.216 1.00 0.00 H new ATOM 0 HA ASP A 29 9.776 -5.485 0.082 1.00 0.00 H new ATOM 0 HB2 ASP A 29 11.688 -5.881 1.562 1.00 0.00 H new ATOM 0 HB3 ASP A 29 11.410 -4.364 2.395 1.00 0.00 H new ATOM 433 N LEU A 30 9.338 -2.558 1.527 1.00 0.00 N ATOM 434 CA LEU A 30 8.330 -1.609 1.981 1.00 0.00 C ATOM 435 C LEU A 30 7.415 -1.208 0.827 1.00 0.00 C ATOM 436 O LEU A 30 6.199 -1.086 0.998 1.00 0.00 O ATOM 437 CB LEU A 30 8.987 -0.368 2.606 1.00 0.00 C ATOM 438 CG LEU A 30 9.581 -0.567 4.011 1.00 0.00 C ATOM 439 CD1 LEU A 30 10.762 -1.526 3.987 1.00 0.00 C ATOM 440 CD2 LEU A 30 10.000 0.767 4.604 1.00 0.00 C ATOM 0 H LEU A 30 10.296 -2.210 1.577 1.00 0.00 H new ATOM 0 HA LEU A 30 7.727 -2.095 2.748 1.00 0.00 H new ATOM 0 HB2 LEU A 30 9.780 -0.025 1.941 1.00 0.00 H new ATOM 0 HB3 LEU A 30 8.245 0.429 2.654 1.00 0.00 H new ATOM 0 HG LEU A 30 8.805 -1.006 4.638 1.00 0.00 H new ATOM 0 HD11 LEU A 30 11.156 -1.643 4.996 1.00 0.00 H new ATOM 0 HD12 LEU A 30 10.436 -2.495 3.610 1.00 0.00 H new ATOM 0 HD13 LEU A 30 11.541 -1.128 3.337 1.00 0.00 H new ATOM 0 HD21 LEU A 30 10.418 0.608 5.598 1.00 0.00 H new ATOM 0 HD22 LEU A 30 10.751 1.230 3.964 1.00 0.00 H new ATOM 0 HD23 LEU A 30 9.132 1.422 4.676 1.00 0.00 H new ATOM 452 N ARG A 31 8.003 -1.022 -0.353 1.00 0.00 N ATOM 453 CA ARG A 31 7.232 -0.728 -1.550 1.00 0.00 C ATOM 454 C ARG A 31 6.271 -1.872 -1.836 1.00 0.00 C ATOM 455 O ARG A 31 5.085 -1.659 -2.082 1.00 0.00 O ATOM 456 CB ARG A 31 8.146 -0.514 -2.750 1.00 0.00 C ATOM 457 CG ARG A 31 7.997 0.848 -3.410 1.00 0.00 C ATOM 458 CD ARG A 31 8.658 1.941 -2.585 1.00 0.00 C ATOM 459 NE ARG A 31 8.476 3.266 -3.176 1.00 0.00 N ATOM 460 CZ ARG A 31 9.470 4.122 -3.417 1.00 0.00 C ATOM 461 NH1 ARG A 31 10.737 3.732 -3.305 1.00 0.00 N ATOM 462 NH2 ARG A 31 9.191 5.354 -3.824 1.00 0.00 N ATOM 0 H ARG A 31 9.011 -1.071 -0.502 1.00 0.00 H new ATOM 0 HA ARG A 31 6.670 0.190 -1.378 1.00 0.00 H new ATOM 0 HB2 ARG A 31 9.181 -0.640 -2.432 1.00 0.00 H new ATOM 0 HB3 ARG A 31 7.943 -1.288 -3.490 1.00 0.00 H new ATOM 0 HG2 ARG A 31 8.442 0.822 -4.405 1.00 0.00 H new ATOM 0 HG3 ARG A 31 6.939 1.077 -3.539 1.00 0.00 H new ATOM 0 HD2 ARG A 31 8.243 1.934 -1.577 1.00 0.00 H new ATOM 0 HD3 ARG A 31 9.723 1.730 -2.492 1.00 0.00 H new ATOM 0 HE ARG A 31 7.528 3.554 -3.420 1.00 0.00 H new ATOM 0 HH11 ARG A 31 10.953 2.773 -3.033 1.00 0.00 H new ATOM 0 HH12 ARG A 31 11.492 4.392 -3.491 1.00 0.00 H new ATOM 0 HH21 ARG A 31 8.221 5.642 -3.951 1.00 0.00 H new ATOM 0 HH22 ARG A 31 9.947 6.013 -4.010 1.00 0.00 H new ATOM 476 N ARG A 32 6.799 -3.091 -1.770 1.00 0.00 N ATOM 477 CA ARG A 32 6.023 -4.291 -2.037 1.00 0.00 C ATOM 478 C ARG A 32 4.865 -4.424 -1.053 1.00 0.00 C ATOM 479 O ARG A 32 3.770 -4.827 -1.431 1.00 0.00 O ATOM 480 CB ARG A 32 6.912 -5.532 -1.957 1.00 0.00 C ATOM 481 CG ARG A 32 6.204 -6.808 -2.375 1.00 0.00 C ATOM 482 CD ARG A 32 7.087 -8.029 -2.202 1.00 0.00 C ATOM 483 NE ARG A 32 6.455 -9.223 -2.763 1.00 0.00 N ATOM 484 CZ ARG A 32 6.600 -10.450 -2.271 1.00 0.00 C ATOM 485 NH1 ARG A 32 7.310 -10.652 -1.168 1.00 0.00 N ATOM 486 NH2 ARG A 32 6.016 -11.475 -2.879 1.00 0.00 N ATOM 0 H ARG A 32 7.774 -3.271 -1.530 1.00 0.00 H new ATOM 0 HA ARG A 32 5.616 -4.207 -3.045 1.00 0.00 H new ATOM 0 HB2 ARG A 32 7.786 -5.385 -2.592 1.00 0.00 H new ATOM 0 HB3 ARG A 32 7.275 -5.645 -0.935 1.00 0.00 H new ATOM 0 HG2 ARG A 32 5.297 -6.930 -1.784 1.00 0.00 H new ATOM 0 HG3 ARG A 32 5.897 -6.727 -3.418 1.00 0.00 H new ATOM 0 HD2 ARG A 32 8.047 -7.859 -2.690 1.00 0.00 H new ATOM 0 HD3 ARG A 32 7.291 -8.186 -1.143 1.00 0.00 H new ATOM 0 HE ARG A 32 5.864 -9.107 -3.586 1.00 0.00 H new ATOM 0 HH11 ARG A 32 7.748 -9.864 -0.692 1.00 0.00 H new ATOM 0 HH12 ARG A 32 7.417 -11.596 -0.796 1.00 0.00 H new ATOM 0 HH21 ARG A 32 5.459 -11.320 -3.719 1.00 0.00 H new ATOM 0 HH22 ARG A 32 6.124 -12.418 -2.506 1.00 0.00 H new ATOM 500 N ALA A 33 5.114 -4.081 0.206 1.00 0.00 N ATOM 501 CA ALA A 33 4.085 -4.148 1.237 1.00 0.00 C ATOM 502 C ALA A 33 2.897 -3.260 0.879 1.00 0.00 C ATOM 503 O ALA A 33 1.739 -3.672 0.994 1.00 0.00 O ATOM 504 CB ALA A 33 4.662 -3.747 2.587 1.00 0.00 C ATOM 0 H ALA A 33 6.021 -3.753 0.538 1.00 0.00 H new ATOM 0 HA ALA A 33 3.732 -5.177 1.300 1.00 0.00 H new ATOM 0 HB1 ALA A 33 3.882 -3.802 3.347 1.00 0.00 H new ATOM 0 HB2 ALA A 33 5.474 -4.424 2.851 1.00 0.00 H new ATOM 0 HB3 ALA A 33 5.043 -2.727 2.531 1.00 0.00 H new ATOM 510 N ILE A 34 3.192 -2.048 0.420 1.00 0.00 N ATOM 511 CA ILE A 34 2.149 -1.108 0.031 1.00 0.00 C ATOM 512 C ILE A 34 1.433 -1.604 -1.224 1.00 0.00 C ATOM 513 O ILE A 34 0.210 -1.509 -1.341 1.00 0.00 O ATOM 514 CB ILE A 34 2.726 0.315 -0.200 1.00 0.00 C ATOM 515 CG1 ILE A 34 2.782 1.104 1.115 1.00 0.00 C ATOM 516 CG2 ILE A 34 1.912 1.085 -1.231 1.00 0.00 C ATOM 517 CD1 ILE A 34 3.499 0.391 2.236 1.00 0.00 C ATOM 0 H ILE A 34 4.143 -1.695 0.309 1.00 0.00 H new ATOM 0 HA ILE A 34 1.430 -1.046 0.848 1.00 0.00 H new ATOM 0 HB ILE A 34 3.739 0.194 -0.583 1.00 0.00 H new ATOM 0 HG12 ILE A 34 3.276 2.058 0.932 1.00 0.00 H new ATOM 0 HG13 ILE A 34 1.764 1.328 1.435 1.00 0.00 H new ATOM 0 HG21 ILE A 34 2.343 2.077 -1.368 1.00 0.00 H new ATOM 0 HG22 ILE A 34 1.926 0.549 -2.180 1.00 0.00 H new ATOM 0 HG23 ILE A 34 0.883 1.182 -0.884 1.00 0.00 H new ATOM 0 HD11 ILE A 34 3.493 1.017 3.128 1.00 0.00 H new ATOM 0 HD12 ILE A 34 2.994 -0.551 2.450 1.00 0.00 H new ATOM 0 HD13 ILE A 34 4.529 0.191 1.940 1.00 0.00 H new ATOM 529 N GLN A 35 2.207 -2.162 -2.145 1.00 0.00 N ATOM 530 CA GLN A 35 1.669 -2.654 -3.411 1.00 0.00 C ATOM 531 C GLN A 35 0.816 -3.905 -3.201 1.00 0.00 C ATOM 532 O GLN A 35 -0.202 -4.089 -3.867 1.00 0.00 O ATOM 533 CB GLN A 35 2.806 -2.943 -4.392 1.00 0.00 C ATOM 534 CG GLN A 35 3.621 -1.707 -4.745 1.00 0.00 C ATOM 535 CD GLN A 35 4.762 -1.996 -5.701 1.00 0.00 C ATOM 536 OE1 GLN A 35 5.804 -1.337 -5.654 1.00 0.00 O ATOM 537 NE2 GLN A 35 4.577 -2.971 -6.574 1.00 0.00 N ATOM 0 H GLN A 35 3.214 -2.287 -2.040 1.00 0.00 H new ATOM 0 HA GLN A 35 1.028 -1.878 -3.830 1.00 0.00 H new ATOM 0 HB2 GLN A 35 3.467 -3.695 -3.961 1.00 0.00 H new ATOM 0 HB3 GLN A 35 2.390 -3.369 -5.305 1.00 0.00 H new ATOM 0 HG2 GLN A 35 2.963 -0.961 -5.190 1.00 0.00 H new ATOM 0 HG3 GLN A 35 4.023 -1.272 -3.830 1.00 0.00 H new ATOM 0 HE21 GLN A 35 3.700 -3.491 -6.579 1.00 0.00 H new ATOM 0 HE22 GLN A 35 5.311 -3.203 -7.243 1.00 0.00 H new ATOM 546 N LEU A 36 1.236 -4.758 -2.275 1.00 0.00 N ATOM 547 CA LEU A 36 0.482 -5.958 -1.935 1.00 0.00 C ATOM 548 C LEU A 36 -0.865 -5.597 -1.319 1.00 0.00 C ATOM 549 O LEU A 36 -1.871 -6.258 -1.574 1.00 0.00 O ATOM 550 CB LEU A 36 1.286 -6.845 -0.981 1.00 0.00 C ATOM 551 CG LEU A 36 0.453 -7.753 -0.082 1.00 0.00 C ATOM 552 CD1 LEU A 36 1.040 -9.151 -0.049 1.00 0.00 C ATOM 553 CD2 LEU A 36 0.368 -7.171 1.322 1.00 0.00 C ATOM 0 H LEU A 36 2.099 -4.640 -1.744 1.00 0.00 H new ATOM 0 HA LEU A 36 0.298 -6.514 -2.854 1.00 0.00 H new ATOM 0 HB2 LEU A 36 1.962 -7.465 -1.570 1.00 0.00 H new ATOM 0 HB3 LEU A 36 1.905 -6.206 -0.351 1.00 0.00 H new ATOM 0 HG LEU A 36 -0.556 -7.817 -0.490 1.00 0.00 H new ATOM 0 HD11 LEU A 36 0.433 -9.785 0.597 1.00 0.00 H new ATOM 0 HD12 LEU A 36 1.051 -9.565 -1.057 1.00 0.00 H new ATOM 0 HD13 LEU A 36 2.059 -9.109 0.337 1.00 0.00 H new ATOM 0 HD21 LEU A 36 -0.229 -7.829 1.953 1.00 0.00 H new ATOM 0 HD22 LEU A 36 1.371 -7.080 1.739 1.00 0.00 H new ATOM 0 HD23 LEU A 36 -0.098 -6.187 1.280 1.00 0.00 H new ATOM 565 N SER A 37 -0.876 -4.546 -0.511 1.00 0.00 N ATOM 566 CA SER A 37 -2.112 -4.045 0.084 1.00 0.00 C ATOM 567 C SER A 37 -3.089 -3.553 -0.991 1.00 0.00 C ATOM 568 O SER A 37 -4.257 -3.290 -0.711 1.00 0.00 O ATOM 569 CB SER A 37 -1.792 -2.920 1.068 1.00 0.00 C ATOM 570 OG SER A 37 -0.909 -3.372 2.083 1.00 0.00 O ATOM 0 H SER A 37 -0.041 -4.021 -0.250 1.00 0.00 H new ATOM 0 HA SER A 37 -2.593 -4.865 0.618 1.00 0.00 H new ATOM 0 HB2 SER A 37 -1.342 -2.082 0.535 1.00 0.00 H new ATOM 0 HB3 SER A 37 -2.714 -2.553 1.519 1.00 0.00 H new ATOM 0 HG SER A 37 -0.008 -3.475 1.711 1.00 0.00 H new ATOM 576 N MET A 38 -2.602 -3.438 -2.222 1.00 0.00 N ATOM 577 CA MET A 38 -3.436 -3.031 -3.343 1.00 0.00 C ATOM 578 C MET A 38 -4.010 -4.252 -4.055 1.00 0.00 C ATOM 579 O MET A 38 -4.789 -4.121 -4.998 1.00 0.00 O ATOM 580 CB MET A 38 -2.628 -2.189 -4.332 1.00 0.00 C ATOM 581 CG MET A 38 -2.055 -0.916 -3.731 1.00 0.00 C ATOM 582 SD MET A 38 -0.964 -0.039 -4.871 1.00 0.00 S ATOM 583 CE MET A 38 -2.077 0.269 -6.241 1.00 0.00 C ATOM 0 H MET A 38 -1.629 -3.622 -2.467 1.00 0.00 H new ATOM 0 HA MET A 38 -4.258 -2.430 -2.954 1.00 0.00 H new ATOM 0 HB2 MET A 38 -1.811 -2.793 -4.726 1.00 0.00 H new ATOM 0 HB3 MET A 38 -3.266 -1.926 -5.176 1.00 0.00 H new ATOM 0 HG2 MET A 38 -2.872 -0.257 -3.437 1.00 0.00 H new ATOM 0 HG3 MET A 38 -1.503 -1.163 -2.824 1.00 0.00 H new ATOM 0 HE1 MET A 38 -1.651 1.034 -6.891 1.00 0.00 H new ATOM 0 HE2 MET A 38 -2.219 -0.651 -6.808 1.00 0.00 H new ATOM 0 HE3 MET A 38 -3.039 0.612 -5.859 1.00 0.00 H new ATOM 593 N GLN A 39 -3.611 -5.439 -3.607 1.00 0.00 N ATOM 594 CA GLN A 39 -4.089 -6.678 -4.201 1.00 0.00 C ATOM 595 C GLN A 39 -5.109 -7.338 -3.284 1.00 0.00 C ATOM 596 O GLN A 39 -5.274 -6.928 -2.131 1.00 0.00 O ATOM 597 CB GLN A 39 -2.926 -7.640 -4.441 1.00 0.00 C ATOM 598 CG GLN A 39 -1.770 -7.031 -5.218 1.00 0.00 C ATOM 599 CD GLN A 39 -0.639 -8.016 -5.450 1.00 0.00 C ATOM 600 OE1 GLN A 39 0.527 -7.635 -5.517 1.00 0.00 O ATOM 601 NE2 GLN A 39 -0.979 -9.288 -5.596 1.00 0.00 N ATOM 0 H GLN A 39 -2.958 -5.566 -2.834 1.00 0.00 H new ATOM 0 HA GLN A 39 -4.558 -6.442 -5.156 1.00 0.00 H new ATOM 0 HB2 GLN A 39 -2.557 -7.995 -3.479 1.00 0.00 H new ATOM 0 HB3 GLN A 39 -3.295 -8.512 -4.982 1.00 0.00 H new ATOM 0 HG2 GLN A 39 -2.134 -6.669 -6.179 1.00 0.00 H new ATOM 0 HG3 GLN A 39 -1.388 -6.166 -4.675 1.00 0.00 H new ATOM 0 HE21 GLN A 39 -1.959 -9.564 -5.533 1.00 0.00 H new ATOM 0 HE22 GLN A 39 -0.261 -9.991 -5.771 1.00 0.00 H new