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 Set 1.1: A 38 MET CE :methyl -163:sc= -0.293 (180deg=-1.15) USER MOD Set 1.2: A 39 GLN : amide:sc= 0 K(o=-0.29,f=-0.92) USER MOD Single : A 11 GLN : amide:sc= -1.07 X(o=-1.1,f=-1.1) USER MOD Single : A 17 SER OG : rot 76:sc= 1.21 USER MOD Single : A 19 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 23 MET CE :methyl 166:sc= -0.0409 (180deg=-0.344) USER MOD Single : A 35 GLN : amide:sc= -0.95 K(o=-0.95,f=-3.6!) USER MOD Single : A 37 SER OG : rot 180:sc=0.000883 USER MOD ----------------------------------------------------------------- ATOM 21 N LEU A 3 -18.306 4.378 -1.869 1.00 0.00 N ATOM 22 CA LEU A 3 -17.021 3.816 -1.477 1.00 0.00 C ATOM 23 C LEU A 3 -15.881 4.777 -1.783 1.00 0.00 C ATOM 24 O LEU A 3 -14.868 4.773 -1.095 1.00 0.00 O ATOM 25 CB LEU A 3 -16.782 2.488 -2.196 1.00 0.00 C ATOM 26 CG LEU A 3 -17.817 1.403 -1.913 1.00 0.00 C ATOM 27 CD1 LEU A 3 -17.556 0.177 -2.773 1.00 0.00 C ATOM 28 CD2 LEU A 3 -17.803 1.028 -0.440 1.00 0.00 C ATOM 0 HA LEU A 3 -17.047 3.646 -0.401 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -16.757 2.673 -3.270 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -15.798 2.112 -1.915 1.00 0.00 H new ATOM 0 HG LEU A 3 -18.803 1.796 -2.163 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -18.304 -0.585 -2.557 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -17.613 0.453 -3.826 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -16.563 -0.217 -2.554 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -18.547 0.253 -0.255 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -16.815 0.655 -0.169 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -18.037 1.907 0.161 1.00 0.00 H new ATOM 40 N ASP A 4 -16.074 5.611 -2.802 1.00 0.00 N ATOM 41 CA ASP A 4 -15.018 6.492 -3.317 1.00 0.00 C ATOM 42 C ASP A 4 -14.354 7.312 -2.217 1.00 0.00 C ATOM 43 O ASP A 4 -13.135 7.447 -2.194 1.00 0.00 O ATOM 44 CB ASP A 4 -15.583 7.442 -4.374 1.00 0.00 C ATOM 45 CG ASP A 4 -16.260 6.713 -5.510 1.00 0.00 C ATOM 46 OD1 ASP A 4 -17.412 6.265 -5.324 1.00 0.00 O ATOM 47 OD2 ASP A 4 -15.656 6.586 -6.593 1.00 0.00 O ATOM 0 H ASP A 4 -16.962 5.698 -3.296 1.00 0.00 H new ATOM 0 HA ASP A 4 -14.261 5.844 -3.759 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -16.298 8.118 -3.904 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -14.776 8.057 -4.772 1.00 0.00 H new ATOM 52 N GLU A 5 -15.152 7.851 -1.307 1.00 0.00 N ATOM 53 CA GLU A 5 -14.625 8.691 -0.237 1.00 0.00 C ATOM 54 C GLU A 5 -13.649 7.909 0.636 1.00 0.00 C ATOM 55 O GLU A 5 -12.642 8.445 1.100 1.00 0.00 O ATOM 56 CB GLU A 5 -15.766 9.240 0.613 1.00 0.00 C ATOM 57 CG GLU A 5 -16.792 10.008 -0.195 1.00 0.00 C ATOM 58 CD GLU A 5 -16.191 11.195 -0.920 1.00 0.00 C ATOM 59 OE1 GLU A 5 -15.827 12.180 -0.253 1.00 0.00 O ATOM 60 OE2 GLU A 5 -16.093 11.151 -2.166 1.00 0.00 O ATOM 0 H GLU A 5 -16.164 7.723 -1.286 1.00 0.00 H new ATOM 0 HA GLU A 5 -14.088 9.524 -0.690 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -16.260 8.414 1.125 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -15.356 9.893 1.383 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -17.253 9.338 -0.921 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -17.585 10.355 0.467 1.00 0.00 H new ATOM 67 N ASP A 6 -13.952 6.640 0.854 1.00 0.00 N ATOM 68 CA ASP A 6 -13.077 5.769 1.628 1.00 0.00 C ATOM 69 C ASP A 6 -11.937 5.262 0.750 1.00 0.00 C ATOM 70 O ASP A 6 -10.807 5.086 1.212 1.00 0.00 O ATOM 71 CB ASP A 6 -13.875 4.592 2.197 1.00 0.00 C ATOM 72 CG ASP A 6 -13.105 3.803 3.238 1.00 0.00 C ATOM 73 OD1 ASP A 6 -13.066 4.235 4.409 1.00 0.00 O ATOM 74 OD2 ASP A 6 -12.552 2.735 2.899 1.00 0.00 O ATOM 0 H ASP A 6 -14.798 6.188 0.506 1.00 0.00 H new ATOM 0 HA ASP A 6 -12.655 6.336 2.457 1.00 0.00 H new ATOM 0 HB2 ASP A 6 -14.797 4.966 2.641 1.00 0.00 H new ATOM 0 HB3 ASP A 6 -14.161 3.926 1.383 1.00 0.00 H new ATOM 79 N GLU A 7 -12.249 5.046 -0.527 1.00 0.00 N ATOM 80 CA GLU A 7 -11.270 4.601 -1.516 1.00 0.00 C ATOM 81 C GLU A 7 -10.152 5.624 -1.693 1.00 0.00 C ATOM 82 O GLU A 7 -8.974 5.267 -1.683 1.00 0.00 O ATOM 83 CB GLU A 7 -11.951 4.336 -2.861 1.00 0.00 C ATOM 84 CG GLU A 7 -12.787 3.071 -2.874 1.00 0.00 C ATOM 85 CD GLU A 7 -13.434 2.814 -4.220 1.00 0.00 C ATOM 86 OE1 GLU A 7 -14.489 3.414 -4.500 1.00 0.00 O ATOM 87 OE2 GLU A 7 -12.890 2.010 -5.006 1.00 0.00 O ATOM 0 H GLU A 7 -13.188 5.175 -0.905 1.00 0.00 H new ATOM 0 HA GLU A 7 -10.828 3.675 -1.149 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -12.587 5.185 -3.112 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -11.190 4.267 -3.638 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -12.158 2.221 -2.609 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -13.562 3.144 -2.111 1.00 0.00 H new ATOM 94 N GLU A 8 -10.528 6.891 -1.853 1.00 0.00 N ATOM 95 CA GLU A 8 -9.556 7.964 -2.018 1.00 0.00 C ATOM 96 C GLU A 8 -8.592 8.001 -0.843 1.00 0.00 C ATOM 97 O GLU A 8 -7.379 8.051 -1.027 1.00 0.00 O ATOM 98 CB GLU A 8 -10.249 9.321 -2.161 1.00 0.00 C ATOM 99 CG GLU A 8 -11.049 9.461 -3.444 1.00 0.00 C ATOM 100 CD GLU A 8 -10.231 9.117 -4.669 1.00 0.00 C ATOM 101 OE1 GLU A 8 -9.311 9.885 -5.016 1.00 0.00 O ATOM 102 OE2 GLU A 8 -10.492 8.062 -5.280 1.00 0.00 O ATOM 0 H GLU A 8 -11.501 7.198 -1.872 1.00 0.00 H new ATOM 0 HA GLU A 8 -8.996 7.763 -2.931 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -10.913 9.472 -1.310 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -9.497 10.110 -2.123 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -11.922 8.810 -3.398 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -11.417 10.483 -3.531 1.00 0.00 H new ATOM 109 N ASP A 9 -9.141 7.953 0.361 1.00 0.00 N ATOM 110 CA ASP A 9 -8.325 7.976 1.567 1.00 0.00 C ATOM 111 C ASP A 9 -7.432 6.745 1.645 1.00 0.00 C ATOM 112 O ASP A 9 -6.260 6.844 2.002 1.00 0.00 O ATOM 113 CB ASP A 9 -9.198 8.059 2.819 1.00 0.00 C ATOM 114 CG ASP A 9 -8.374 8.014 4.094 1.00 0.00 C ATOM 115 OD1 ASP A 9 -7.772 9.046 4.454 1.00 0.00 O ATOM 116 OD2 ASP A 9 -8.325 6.943 4.739 1.00 0.00 O ATOM 0 H ASP A 9 -10.145 7.898 0.530 1.00 0.00 H new ATOM 0 HA ASP A 9 -7.696 8.865 1.518 1.00 0.00 H new ATOM 0 HB2 ASP A 9 -9.778 8.981 2.795 1.00 0.00 H new ATOM 0 HB3 ASP A 9 -9.910 7.234 2.819 1.00 0.00 H new ATOM 121 N LEU A 10 -7.987 5.592 1.283 1.00 0.00 N ATOM 122 CA LEU A 10 -7.252 4.335 1.338 1.00 0.00 C ATOM 123 C LEU A 10 -6.053 4.381 0.394 1.00 0.00 C ATOM 124 O LEU A 10 -4.919 4.138 0.808 1.00 0.00 O ATOM 125 CB LEU A 10 -8.187 3.160 0.992 1.00 0.00 C ATOM 126 CG LEU A 10 -7.650 1.744 1.268 1.00 0.00 C ATOM 127 CD1 LEU A 10 -6.672 1.291 0.193 1.00 0.00 C ATOM 128 CD2 LEU A 10 -7.000 1.690 2.639 1.00 0.00 C ATOM 0 H LEU A 10 -8.946 5.504 0.948 1.00 0.00 H new ATOM 0 HA LEU A 10 -6.877 4.185 2.351 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -9.114 3.287 1.551 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -8.441 3.227 -0.066 1.00 0.00 H new ATOM 0 HG LEU A 10 -8.496 1.057 1.247 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -6.316 0.287 0.425 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -7.173 1.284 -0.775 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -5.826 1.977 0.159 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -6.624 0.684 2.824 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -6.173 2.399 2.678 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -7.736 1.948 3.401 1.00 0.00 H new ATOM 140 N GLN A 11 -6.296 4.708 -0.875 1.00 0.00 N ATOM 141 CA GLN A 11 -5.211 4.760 -1.850 1.00 0.00 C ATOM 142 C GLN A 11 -4.264 5.925 -1.558 1.00 0.00 C ATOM 143 O GLN A 11 -3.067 5.846 -1.847 1.00 0.00 O ATOM 144 CB GLN A 11 -5.744 4.835 -3.285 1.00 0.00 C ATOM 145 CG GLN A 11 -6.500 6.110 -3.619 1.00 0.00 C ATOM 146 CD GLN A 11 -6.849 6.199 -5.091 1.00 0.00 C ATOM 147 OE1 GLN A 11 -6.138 5.669 -5.944 1.00 0.00 O ATOM 148 NE2 GLN A 11 -7.946 6.864 -5.404 1.00 0.00 N ATOM 0 H GLN A 11 -7.218 4.937 -1.246 1.00 0.00 H new ATOM 0 HA GLN A 11 -4.646 3.832 -1.757 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -4.906 4.735 -3.974 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -6.402 3.983 -3.458 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -7.414 6.154 -3.027 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -5.896 6.973 -3.338 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -8.511 7.290 -4.670 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -8.228 6.951 -6.380 1.00 0.00 H new ATOM 157 N ARG A 12 -4.790 6.998 -0.973 1.00 0.00 N ATOM 158 CA ARG A 12 -3.946 8.104 -0.542 1.00 0.00 C ATOM 159 C ARG A 12 -3.006 7.629 0.556 1.00 0.00 C ATOM 160 O ARG A 12 -1.821 7.930 0.526 1.00 0.00 O ATOM 161 CB ARG A 12 -4.776 9.294 -0.047 1.00 0.00 C ATOM 162 CG ARG A 12 -3.937 10.436 0.520 1.00 0.00 C ATOM 163 CD ARG A 12 -2.947 10.981 -0.506 1.00 0.00 C ATOM 164 NE ARG A 12 -2.030 11.961 0.078 1.00 0.00 N ATOM 165 CZ ARG A 12 -1.474 12.973 -0.595 1.00 0.00 C ATOM 166 NH1 ARG A 12 -1.783 13.187 -1.871 1.00 0.00 N ATOM 167 NH2 ARG A 12 -0.613 13.777 0.017 1.00 0.00 N ATOM 0 H ARG A 12 -5.785 7.123 -0.789 1.00 0.00 H new ATOM 0 HA ARG A 12 -3.368 8.443 -1.402 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -5.379 9.673 -0.872 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -5.468 8.948 0.721 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -4.595 11.239 0.852 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -3.394 10.086 1.398 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -2.374 10.156 -0.929 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -3.495 11.443 -1.328 1.00 0.00 H new ATOM 0 HE ARG A 12 -1.799 11.865 1.067 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -2.449 12.576 -2.344 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -1.354 13.962 -2.377 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -0.378 13.621 0.997 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -0.186 14.550 -0.493 1.00 0.00 H new ATOM 181 N ALA A 13 -3.544 6.871 1.510 1.00 0.00 N ATOM 182 CA ALA A 13 -2.746 6.305 2.593 1.00 0.00 C ATOM 183 C ALA A 13 -1.655 5.384 2.055 1.00 0.00 C ATOM 184 O ALA A 13 -0.562 5.301 2.620 1.00 0.00 O ATOM 185 CB ALA A 13 -3.637 5.555 3.575 1.00 0.00 C ATOM 0 H ALA A 13 -4.535 6.634 1.553 1.00 0.00 H new ATOM 0 HA ALA A 13 -2.261 7.129 3.117 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -3.026 5.139 4.376 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -4.371 6.241 3.997 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -4.152 4.747 3.055 1.00 0.00 H new ATOM 191 N LEU A 14 -1.951 4.698 0.959 1.00 0.00 N ATOM 192 CA LEU A 14 -0.971 3.840 0.306 1.00 0.00 C ATOM 193 C LEU A 14 0.188 4.670 -0.235 1.00 0.00 C ATOM 194 O LEU A 14 1.349 4.412 0.078 1.00 0.00 O ATOM 195 CB LEU A 14 -1.624 3.056 -0.830 1.00 0.00 C ATOM 196 CG LEU A 14 -2.731 2.095 -0.407 1.00 0.00 C ATOM 197 CD1 LEU A 14 -3.472 1.580 -1.628 1.00 0.00 C ATOM 198 CD2 LEU A 14 -2.150 0.936 0.390 1.00 0.00 C ATOM 0 H LEU A 14 -2.863 4.719 0.503 1.00 0.00 H new ATOM 0 HA LEU A 14 -0.585 3.137 1.044 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -2.036 3.765 -1.549 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -0.851 2.488 -1.349 1.00 0.00 H new ATOM 0 HG LEU A 14 -3.436 2.631 0.228 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -4.260 0.895 -1.314 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -3.914 2.419 -2.166 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -2.775 1.056 -2.282 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -2.952 0.259 0.685 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -1.428 0.398 -0.224 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -1.653 1.320 1.281 1.00 0.00 H new ATOM 210 N ALA A 15 -0.141 5.689 -1.027 1.00 0.00 N ATOM 211 CA ALA A 15 0.869 6.584 -1.584 1.00 0.00 C ATOM 212 C ALA A 15 1.543 7.381 -0.471 1.00 0.00 C ATOM 213 O ALA A 15 2.727 7.709 -0.549 1.00 0.00 O ATOM 214 CB ALA A 15 0.242 7.515 -2.614 1.00 0.00 C ATOM 0 H ALA A 15 -1.099 5.914 -1.297 1.00 0.00 H new ATOM 0 HA ALA A 15 1.630 5.985 -2.084 1.00 0.00 H new ATOM 0 HB1 ALA A 15 1.007 8.176 -3.020 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -0.193 6.925 -3.421 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -0.537 8.111 -2.139 1.00 0.00 H new ATOM 220 N LEU A 16 0.770 7.665 0.564 1.00 0.00 N ATOM 221 CA LEU A 16 1.262 8.329 1.760 1.00 0.00 C ATOM 222 C LEU A 16 2.371 7.490 2.382 1.00 0.00 C ATOM 223 O LEU A 16 3.469 7.974 2.630 1.00 0.00 O ATOM 224 CB LEU A 16 0.095 8.506 2.741 1.00 0.00 C ATOM 225 CG LEU A 16 0.316 9.448 3.925 1.00 0.00 C ATOM 226 CD1 LEU A 16 -1.026 9.845 4.513 1.00 0.00 C ATOM 227 CD2 LEU A 16 1.173 8.787 4.994 1.00 0.00 C ATOM 0 H LEU A 16 -0.224 7.440 0.598 1.00 0.00 H new ATOM 0 HA LEU A 16 1.669 9.309 1.513 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -0.767 8.865 2.179 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -0.168 7.524 3.135 1.00 0.00 H new ATOM 0 HG LEU A 16 0.839 10.336 3.570 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -0.869 10.517 5.357 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -1.621 10.351 3.753 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -1.553 8.953 4.852 1.00 0.00 H new ATOM 0 HD21 LEU A 16 1.315 9.478 5.825 1.00 0.00 H new ATOM 0 HD22 LEU A 16 0.676 7.885 5.353 1.00 0.00 H new ATOM 0 HD23 LEU A 16 2.143 8.523 4.571 1.00 0.00 H new ATOM 239 N SER A 17 2.079 6.217 2.610 1.00 0.00 N ATOM 240 CA SER A 17 3.058 5.294 3.166 1.00 0.00 C ATOM 241 C SER A 17 4.270 5.164 2.241 1.00 0.00 C ATOM 242 O SER A 17 5.387 4.936 2.693 1.00 0.00 O ATOM 243 CB SER A 17 2.413 3.925 3.399 1.00 0.00 C ATOM 244 OG SER A 17 1.270 4.038 4.236 1.00 0.00 O ATOM 0 H SER A 17 1.169 5.799 2.418 1.00 0.00 H new ATOM 0 HA SER A 17 3.403 5.689 4.121 1.00 0.00 H new ATOM 0 HB2 SER A 17 2.127 3.486 2.443 1.00 0.00 H new ATOM 0 HB3 SER A 17 3.137 3.250 3.855 1.00 0.00 H new ATOM 0 HG SER A 17 0.524 4.411 3.722 1.00 0.00 H new ATOM 250 N ARG A 18 4.044 5.338 0.944 1.00 0.00 N ATOM 251 CA ARG A 18 5.123 5.275 -0.034 1.00 0.00 C ATOM 252 C ARG A 18 6.069 6.461 0.129 1.00 0.00 C ATOM 253 O ARG A 18 7.285 6.289 0.149 1.00 0.00 O ATOM 254 CB ARG A 18 4.572 5.239 -1.462 1.00 0.00 C ATOM 255 CG ARG A 18 3.795 3.975 -1.782 1.00 0.00 C ATOM 256 CD ARG A 18 3.166 4.043 -3.164 1.00 0.00 C ATOM 257 NE ARG A 18 4.165 4.062 -4.232 1.00 0.00 N ATOM 258 CZ ARG A 18 4.141 4.911 -5.258 1.00 0.00 C ATOM 259 NH1 ARG A 18 3.208 5.853 -5.331 1.00 0.00 N ATOM 260 NH2 ARG A 18 5.058 4.813 -6.210 1.00 0.00 N ATOM 0 H ARG A 18 3.124 5.524 0.546 1.00 0.00 H new ATOM 0 HA ARG A 18 5.678 4.354 0.145 1.00 0.00 H new ATOM 0 HB2 ARG A 18 3.924 6.102 -1.614 1.00 0.00 H new ATOM 0 HB3 ARG A 18 5.400 5.334 -2.164 1.00 0.00 H new ATOM 0 HG2 ARG A 18 4.460 3.114 -1.726 1.00 0.00 H new ATOM 0 HG3 ARG A 18 3.017 3.826 -1.034 1.00 0.00 H new ATOM 0 HD2 ARG A 18 2.507 3.186 -3.302 1.00 0.00 H new ATOM 0 HD3 ARG A 18 2.546 4.937 -3.234 1.00 0.00 H new ATOM 0 HE ARG A 18 4.926 3.384 -4.189 1.00 0.00 H new ATOM 0 HH11 ARG A 18 2.503 5.930 -4.598 1.00 0.00 H new ATOM 0 HH12 ARG A 18 3.196 6.499 -6.120 1.00 0.00 H new ATOM 0 HH21 ARG A 18 5.776 4.091 -6.154 1.00 0.00 H new ATOM 0 HH22 ARG A 18 5.046 5.460 -6.999 1.00 0.00 H new ATOM 274 N GLN A 19 5.510 7.658 0.266 1.00 0.00 N ATOM 275 CA GLN A 19 6.324 8.854 0.446 1.00 0.00 C ATOM 276 C GLN A 19 6.880 8.923 1.868 1.00 0.00 C ATOM 277 O GLN A 19 7.726 9.763 2.177 1.00 0.00 O ATOM 278 CB GLN A 19 5.528 10.123 0.130 1.00 0.00 C ATOM 279 CG GLN A 19 4.338 10.352 1.048 1.00 0.00 C ATOM 280 CD GLN A 19 3.644 11.670 0.789 1.00 0.00 C ATOM 281 OE1 GLN A 19 2.721 11.751 -0.021 1.00 0.00 O ATOM 282 NE2 GLN A 19 4.087 12.710 1.471 1.00 0.00 N ATOM 0 H GLN A 19 4.504 7.826 0.256 1.00 0.00 H new ATOM 0 HA GLN A 19 7.157 8.791 -0.254 1.00 0.00 H new ATOM 0 HB2 GLN A 19 6.194 10.983 0.195 1.00 0.00 H new ATOM 0 HB3 GLN A 19 5.174 10.071 -0.900 1.00 0.00 H new ATOM 0 HG2 GLN A 19 3.624 9.539 0.919 1.00 0.00 H new ATOM 0 HG3 GLN A 19 4.673 10.321 2.085 1.00 0.00 H new ATOM 0 HE21 GLN A 19 4.855 12.596 2.133 1.00 0.00 H new ATOM 0 HE22 GLN A 19 3.661 13.627 1.336 1.00 0.00 H new ATOM 291 N GLU A 20 6.373 8.057 2.737 1.00 0.00 N ATOM 292 CA GLU A 20 6.912 7.925 4.080 1.00 0.00 C ATOM 293 C GLU A 20 8.248 7.201 4.040 1.00 0.00 C ATOM 294 O GLU A 20 9.184 7.567 4.750 1.00 0.00 O ATOM 295 CB GLU A 20 5.938 7.183 4.998 1.00 0.00 C ATOM 296 CG GLU A 20 4.704 7.992 5.364 1.00 0.00 C ATOM 297 CD GLU A 20 5.039 9.377 5.880 1.00 0.00 C ATOM 298 OE1 GLU A 20 5.652 9.485 6.961 1.00 0.00 O ATOM 299 OE2 GLU A 20 4.695 10.368 5.202 1.00 0.00 O ATOM 0 H GLU A 20 5.589 7.437 2.533 1.00 0.00 H new ATOM 0 HA GLU A 20 7.060 8.927 4.484 1.00 0.00 H new ATOM 0 HB2 GLU A 20 5.625 6.260 4.510 1.00 0.00 H new ATOM 0 HB3 GLU A 20 6.459 6.899 5.912 1.00 0.00 H new ATOM 0 HG2 GLU A 20 4.061 8.082 4.488 1.00 0.00 H new ATOM 0 HG3 GLU A 20 4.135 7.455 6.123 1.00 0.00 H new ATOM 306 N ILE A 21 8.338 6.168 3.206 1.00 0.00 N ATOM 307 CA ILE A 21 9.595 5.462 3.010 1.00 0.00 C ATOM 308 C ILE A 21 10.515 6.287 2.118 1.00 0.00 C ATOM 309 O ILE A 21 10.375 6.313 0.893 1.00 0.00 O ATOM 310 CB ILE A 21 9.411 4.032 2.432 1.00 0.00 C ATOM 311 CG1 ILE A 21 8.935 3.055 3.518 1.00 0.00 C ATOM 312 CG2 ILE A 21 10.712 3.514 1.829 1.00 0.00 C ATOM 313 CD1 ILE A 21 7.544 3.319 4.048 1.00 0.00 C ATOM 0 H ILE A 21 7.558 5.805 2.659 1.00 0.00 H new ATOM 0 HA ILE A 21 10.048 5.335 3.993 1.00 0.00 H new ATOM 0 HB ILE A 21 8.654 4.095 1.650 1.00 0.00 H new ATOM 0 HG12 ILE A 21 8.968 2.043 3.115 1.00 0.00 H new ATOM 0 HG13 ILE A 21 9.638 3.090 4.351 1.00 0.00 H new ATOM 0 HG21 ILE A 21 10.555 2.511 1.432 1.00 0.00 H new ATOM 0 HG22 ILE A 21 11.030 4.177 1.025 1.00 0.00 H new ATOM 0 HG23 ILE A 21 11.483 3.483 2.599 1.00 0.00 H new ATOM 0 HD11 ILE A 21 7.298 2.578 4.809 1.00 0.00 H new ATOM 0 HD12 ILE A 21 7.505 4.316 4.486 1.00 0.00 H new ATOM 0 HD13 ILE A 21 6.825 3.253 3.232 1.00 0.00 H new ATOM 325 N ASP A 22 11.437 6.985 2.758 1.00 0.00 N ATOM 326 CA ASP A 22 12.395 7.828 2.058 1.00 0.00 C ATOM 327 C ASP A 22 13.775 7.182 2.120 1.00 0.00 C ATOM 328 O ASP A 22 14.754 7.791 2.538 1.00 0.00 O ATOM 329 CB ASP A 22 12.408 9.225 2.690 1.00 0.00 C ATOM 330 CG ASP A 22 13.181 10.245 1.872 1.00 0.00 C ATOM 331 OD1 ASP A 22 12.956 10.328 0.645 1.00 0.00 O ATOM 332 OD2 ASP A 22 14.000 10.987 2.457 1.00 0.00 O ATOM 0 H ASP A 22 11.544 6.985 3.772 1.00 0.00 H new ATOM 0 HA ASP A 22 12.109 7.931 1.011 1.00 0.00 H new ATOM 0 HB2 ASP A 22 11.382 9.570 2.813 1.00 0.00 H new ATOM 0 HB3 ASP A 22 12.845 9.162 3.687 1.00 0.00 H new ATOM 337 N MET A 23 13.828 5.922 1.713 1.00 0.00 N ATOM 338 CA MET A 23 15.047 5.133 1.789 1.00 0.00 C ATOM 339 C MET A 23 15.528 4.789 0.383 1.00 0.00 C ATOM 340 O MET A 23 14.721 4.691 -0.534 1.00 0.00 O ATOM 341 CB MET A 23 14.787 3.860 2.598 1.00 0.00 C ATOM 342 CG MET A 23 16.042 3.058 2.905 1.00 0.00 C ATOM 343 SD MET A 23 17.308 4.028 3.745 1.00 0.00 S ATOM 344 CE MET A 23 16.450 4.482 5.253 1.00 0.00 C ATOM 0 H MET A 23 13.030 5.420 1.323 1.00 0.00 H new ATOM 0 HA MET A 23 15.825 5.711 2.289 1.00 0.00 H new ATOM 0 HB2 MET A 23 14.302 4.130 3.536 1.00 0.00 H new ATOM 0 HB3 MET A 23 14.089 3.228 2.048 1.00 0.00 H new ATOM 0 HG2 MET A 23 15.777 2.202 3.525 1.00 0.00 H new ATOM 0 HG3 MET A 23 16.451 2.664 1.975 1.00 0.00 H new ATOM 0 HE1 MET A 23 17.167 4.865 5.979 1.00 0.00 H new ATOM 0 HE2 MET A 23 15.710 5.252 5.033 1.00 0.00 H new ATOM 0 HE3 MET A 23 15.950 3.605 5.665 1.00 0.00 H new ATOM 354 N GLU A 24 16.832 4.620 0.212 1.00 0.00 N ATOM 355 CA GLU A 24 17.392 4.339 -1.109 1.00 0.00 C ATOM 356 C GLU A 24 17.897 2.898 -1.217 1.00 0.00 C ATOM 357 O GLU A 24 18.495 2.507 -2.221 1.00 0.00 O ATOM 358 CB GLU A 24 18.524 5.322 -1.418 1.00 0.00 C ATOM 359 CG GLU A 24 18.098 6.781 -1.336 1.00 0.00 C ATOM 360 CD GLU A 24 19.224 7.735 -1.670 1.00 0.00 C ATOM 361 OE1 GLU A 24 20.001 8.089 -0.759 1.00 0.00 O ATOM 362 OE2 GLU A 24 19.339 8.141 -2.844 1.00 0.00 O ATOM 0 H GLU A 24 17.520 4.671 0.963 1.00 0.00 H new ATOM 0 HA GLU A 24 16.595 4.463 -1.842 1.00 0.00 H new ATOM 0 HB2 GLU A 24 19.344 5.151 -0.720 1.00 0.00 H new ATOM 0 HB3 GLU A 24 18.908 5.119 -2.418 1.00 0.00 H new ATOM 0 HG2 GLU A 24 17.267 6.952 -2.020 1.00 0.00 H new ATOM 0 HG3 GLU A 24 17.733 6.993 -0.331 1.00 0.00 H new ATOM 369 N ASP A 25 17.643 2.109 -0.184 1.00 0.00 N ATOM 370 CA ASP A 25 18.075 0.715 -0.160 1.00 0.00 C ATOM 371 C ASP A 25 17.062 -0.130 0.598 1.00 0.00 C ATOM 372 O ASP A 25 16.560 0.302 1.635 1.00 0.00 O ATOM 373 CB ASP A 25 19.458 0.606 0.487 1.00 0.00 C ATOM 374 CG ASP A 25 19.976 -0.814 0.534 1.00 0.00 C ATOM 375 OD1 ASP A 25 20.188 -1.418 -0.543 1.00 0.00 O ATOM 376 OD2 ASP A 25 20.186 -1.336 1.648 1.00 0.00 O ATOM 0 H ASP A 25 17.139 2.408 0.651 1.00 0.00 H new ATOM 0 HA ASP A 25 18.141 0.344 -1.183 1.00 0.00 H new ATOM 0 HB2 ASP A 25 20.163 1.226 -0.067 1.00 0.00 H new ATOM 0 HB3 ASP A 25 19.412 1.004 1.501 1.00 0.00 H new ATOM 381 N GLU A 26 16.734 -1.308 0.049 1.00 0.00 N ATOM 382 CA GLU A 26 15.734 -2.223 0.627 1.00 0.00 C ATOM 383 C GLU A 26 14.316 -1.679 0.476 1.00 0.00 C ATOM 384 O GLU A 26 13.342 -2.425 0.576 1.00 0.00 O ATOM 385 CB GLU A 26 16.028 -2.519 2.097 1.00 0.00 C ATOM 386 CG GLU A 26 17.332 -3.265 2.312 1.00 0.00 C ATOM 387 CD GLU A 26 17.534 -3.682 3.750 1.00 0.00 C ATOM 388 OE1 GLU A 26 17.104 -4.799 4.113 1.00 0.00 O ATOM 389 OE2 GLU A 26 18.137 -2.908 4.523 1.00 0.00 O ATOM 0 H GLU A 26 17.155 -1.656 -0.812 1.00 0.00 H new ATOM 0 HA GLU A 26 15.803 -3.155 0.067 1.00 0.00 H new ATOM 0 HB2 GLU A 26 16.060 -1.580 2.650 1.00 0.00 H new ATOM 0 HB3 GLU A 26 15.209 -3.106 2.513 1.00 0.00 H new ATOM 0 HG2 GLU A 26 17.349 -4.150 1.675 1.00 0.00 H new ATOM 0 HG3 GLU A 26 18.163 -2.632 2.001 1.00 0.00 H new ATOM 396 N GLU A 27 14.219 -0.378 0.228 1.00 0.00 N ATOM 397 CA GLU A 27 12.945 0.311 0.055 1.00 0.00 C ATOM 398 C GLU A 27 12.043 -0.401 -0.949 1.00 0.00 C ATOM 399 O GLU A 27 10.821 -0.351 -0.827 1.00 0.00 O ATOM 400 CB GLU A 27 13.198 1.753 -0.389 1.00 0.00 C ATOM 401 CG GLU A 27 13.958 1.870 -1.703 1.00 0.00 C ATOM 402 CD GLU A 27 13.102 2.431 -2.820 1.00 0.00 C ATOM 403 OE1 GLU A 27 12.257 1.691 -3.364 1.00 0.00 O ATOM 404 OE2 GLU A 27 13.253 3.623 -3.154 1.00 0.00 O ATOM 0 H GLU A 27 15.030 0.234 0.140 1.00 0.00 H new ATOM 0 HA GLU A 27 12.427 0.307 1.014 1.00 0.00 H new ATOM 0 HB2 GLU A 27 12.241 2.266 -0.487 1.00 0.00 H new ATOM 0 HB3 GLU A 27 13.758 2.270 0.390 1.00 0.00 H new ATOM 0 HG2 GLU A 27 14.828 2.510 -1.560 1.00 0.00 H new ATOM 0 HG3 GLU A 27 14.330 0.887 -1.993 1.00 0.00 H new ATOM 411 N ALA A 28 12.648 -1.074 -1.925 1.00 0.00 N ATOM 412 CA ALA A 28 11.901 -1.786 -2.953 1.00 0.00 C ATOM 413 C ALA A 28 10.905 -2.761 -2.336 1.00 0.00 C ATOM 414 O ALA A 28 9.732 -2.782 -2.705 1.00 0.00 O ATOM 415 CB ALA A 28 12.855 -2.523 -3.876 1.00 0.00 C ATOM 0 H ALA A 28 13.661 -1.140 -2.024 1.00 0.00 H new ATOM 0 HA ALA A 28 11.339 -1.053 -3.532 1.00 0.00 H new ATOM 0 HB1 ALA A 28 12.286 -3.052 -4.641 1.00 0.00 H new ATOM 0 HB2 ALA A 28 13.526 -1.808 -4.352 1.00 0.00 H new ATOM 0 HB3 ALA A 28 13.439 -3.239 -3.299 1.00 0.00 H new ATOM 421 N ASP A 29 11.373 -3.540 -1.368 1.00 0.00 N ATOM 422 CA ASP A 29 10.528 -4.523 -0.704 1.00 0.00 C ATOM 423 C ASP A 29 9.467 -3.846 0.153 1.00 0.00 C ATOM 424 O ASP A 29 8.381 -4.384 0.351 1.00 0.00 O ATOM 425 CB ASP A 29 11.366 -5.479 0.144 1.00 0.00 C ATOM 426 CG ASP A 29 12.124 -6.477 -0.707 1.00 0.00 C ATOM 427 OD1 ASP A 29 11.477 -7.363 -1.306 1.00 0.00 O ATOM 428 OD2 ASP A 29 13.365 -6.370 -0.799 1.00 0.00 O ATOM 0 H ASP A 29 12.333 -3.509 -1.026 1.00 0.00 H new ATOM 0 HA ASP A 29 10.023 -5.101 -1.478 1.00 0.00 H new ATOM 0 HB2 ASP A 29 12.072 -4.906 0.746 1.00 0.00 H new ATOM 0 HB3 ASP A 29 10.716 -6.013 0.837 1.00 0.00 H new ATOM 433 N LEU A 30 9.778 -2.652 0.646 1.00 0.00 N ATOM 434 CA LEU A 30 8.815 -1.876 1.420 1.00 0.00 C ATOM 435 C LEU A 30 7.711 -1.347 0.507 1.00 0.00 C ATOM 436 O LEU A 30 6.541 -1.302 0.891 1.00 0.00 O ATOM 437 CB LEU A 30 9.503 -0.723 2.167 1.00 0.00 C ATOM 438 CG LEU A 30 10.247 -1.114 3.455 1.00 0.00 C ATOM 439 CD1 LEU A 30 11.436 -2.018 3.160 1.00 0.00 C ATOM 440 CD2 LEU A 30 10.702 0.129 4.207 1.00 0.00 C ATOM 0 H LEU A 30 10.685 -2.202 0.524 1.00 0.00 H new ATOM 0 HA LEU A 30 8.368 -2.533 2.166 1.00 0.00 H new ATOM 0 HB2 LEU A 30 10.212 -0.247 1.490 1.00 0.00 H new ATOM 0 HB3 LEU A 30 8.750 0.025 2.417 1.00 0.00 H new ATOM 0 HG LEU A 30 9.551 -1.671 4.082 1.00 0.00 H new ATOM 0 HD11 LEU A 30 11.938 -2.274 4.093 1.00 0.00 H new ATOM 0 HD12 LEU A 30 11.088 -2.929 2.673 1.00 0.00 H new ATOM 0 HD13 LEU A 30 12.134 -1.499 2.503 1.00 0.00 H new ATOM 0 HD21 LEU A 30 11.226 -0.167 5.116 1.00 0.00 H new ATOM 0 HD22 LEU A 30 11.372 0.712 3.575 1.00 0.00 H new ATOM 0 HD23 LEU A 30 9.834 0.733 4.470 1.00 0.00 H new ATOM 452 N ARG A 31 8.079 -0.970 -0.717 1.00 0.00 N ATOM 453 CA ARG A 31 7.086 -0.565 -1.709 1.00 0.00 C ATOM 454 C ARG A 31 6.176 -1.752 -1.994 1.00 0.00 C ATOM 455 O ARG A 31 4.957 -1.614 -2.083 1.00 0.00 O ATOM 456 CB ARG A 31 7.732 -0.114 -3.026 1.00 0.00 C ATOM 457 CG ARG A 31 8.998 0.707 -2.878 1.00 0.00 C ATOM 458 CD ARG A 31 8.751 2.056 -2.226 1.00 0.00 C ATOM 459 NE ARG A 31 9.952 2.888 -2.273 1.00 0.00 N ATOM 460 CZ ARG A 31 10.030 4.120 -1.783 1.00 0.00 C ATOM 461 NH1 ARG A 31 8.995 4.651 -1.148 1.00 0.00 N ATOM 462 NH2 ARG A 31 11.150 4.816 -1.918 1.00 0.00 N ATOM 0 H ARG A 31 9.045 -0.937 -1.042 1.00 0.00 H new ATOM 0 HA ARG A 31 6.529 0.280 -1.303 1.00 0.00 H new ATOM 0 HB2 ARG A 31 7.959 -0.998 -3.622 1.00 0.00 H new ATOM 0 HB3 ARG A 31 7.003 0.470 -3.588 1.00 0.00 H new ATOM 0 HG2 ARG A 31 9.721 0.148 -2.284 1.00 0.00 H new ATOM 0 HG3 ARG A 31 9.444 0.860 -3.861 1.00 0.00 H new ATOM 0 HD2 ARG A 31 7.932 2.565 -2.734 1.00 0.00 H new ATOM 0 HD3 ARG A 31 8.444 1.913 -1.190 1.00 0.00 H new ATOM 0 HE ARG A 31 10.786 2.496 -2.711 1.00 0.00 H new ATOM 0 HH11 ARG A 31 8.136 4.113 -1.035 1.00 0.00 H new ATOM 0 HH12 ARG A 31 9.058 5.597 -0.773 1.00 0.00 H new ATOM 0 HH21 ARG A 31 11.951 4.405 -2.398 1.00 0.00 H new ATOM 0 HH22 ARG A 31 11.211 5.762 -1.542 1.00 0.00 H new ATOM 476 N ARG A 32 6.797 -2.925 -2.118 1.00 0.00 N ATOM 477 CA ARG A 32 6.093 -4.174 -2.353 1.00 0.00 C ATOM 478 C ARG A 32 5.125 -4.482 -1.211 1.00 0.00 C ATOM 479 O ARG A 32 4.091 -5.116 -1.417 1.00 0.00 O ATOM 480 CB ARG A 32 7.114 -5.302 -2.515 1.00 0.00 C ATOM 481 CG ARG A 32 7.990 -5.151 -3.748 1.00 0.00 C ATOM 482 CD ARG A 32 9.147 -6.139 -3.752 1.00 0.00 C ATOM 483 NE ARG A 32 10.020 -5.941 -4.913 1.00 0.00 N ATOM 484 CZ ARG A 32 11.302 -6.312 -4.974 1.00 0.00 C ATOM 485 NH1 ARG A 32 11.875 -6.927 -3.943 1.00 0.00 N ATOM 486 NH2 ARG A 32 12.012 -6.060 -6.069 1.00 0.00 N ATOM 0 H ARG A 32 7.810 -3.030 -2.057 1.00 0.00 H new ATOM 0 HA ARG A 32 5.504 -4.084 -3.266 1.00 0.00 H new ATOM 0 HB2 ARG A 32 7.749 -5.337 -1.630 1.00 0.00 H new ATOM 0 HB3 ARG A 32 6.587 -6.255 -2.567 1.00 0.00 H new ATOM 0 HG2 ARG A 32 7.385 -5.298 -4.642 1.00 0.00 H new ATOM 0 HG3 ARG A 32 8.381 -4.135 -3.792 1.00 0.00 H new ATOM 0 HD2 ARG A 32 9.727 -6.025 -2.836 1.00 0.00 H new ATOM 0 HD3 ARG A 32 8.757 -7.157 -3.758 1.00 0.00 H new ATOM 0 HE ARG A 32 9.619 -5.487 -5.734 1.00 0.00 H new ATOM 0 HH11 ARG A 32 11.335 -7.118 -3.099 1.00 0.00 H new ATOM 0 HH12 ARG A 32 12.854 -7.207 -3.997 1.00 0.00 H new ATOM 0 HH21 ARG A 32 11.578 -5.584 -6.860 1.00 0.00 H new ATOM 0 HH22 ARG A 32 12.991 -6.342 -6.118 1.00 0.00 H new ATOM 500 N ALA A 33 5.467 -4.025 -0.008 1.00 0.00 N ATOM 501 CA ALA A 33 4.589 -4.179 1.147 1.00 0.00 C ATOM 502 C ALA A 33 3.313 -3.362 0.969 1.00 0.00 C ATOM 503 O ALA A 33 2.217 -3.843 1.249 1.00 0.00 O ATOM 504 CB ALA A 33 5.310 -3.772 2.421 1.00 0.00 C ATOM 0 H ALA A 33 6.345 -3.546 0.191 1.00 0.00 H new ATOM 0 HA ALA A 33 4.312 -5.230 1.228 1.00 0.00 H new ATOM 0 HB1 ALA A 33 4.640 -3.893 3.273 1.00 0.00 H new ATOM 0 HB2 ALA A 33 6.189 -4.401 2.558 1.00 0.00 H new ATOM 0 HB3 ALA A 33 5.618 -2.729 2.347 1.00 0.00 H new ATOM 510 N ILE A 34 3.458 -2.131 0.482 1.00 0.00 N ATOM 511 CA ILE A 34 2.304 -1.280 0.203 1.00 0.00 C ATOM 512 C ILE A 34 1.457 -1.910 -0.901 1.00 0.00 C ATOM 513 O ILE A 34 0.224 -1.900 -0.852 1.00 0.00 O ATOM 514 CB ILE A 34 2.732 0.163 -0.206 1.00 0.00 C ATOM 515 CG1 ILE A 34 3.026 1.025 1.031 1.00 0.00 C ATOM 516 CG2 ILE A 34 1.675 0.835 -1.075 1.00 0.00 C ATOM 517 CD1 ILE A 34 4.256 0.604 1.809 1.00 0.00 C ATOM 0 H ILE A 34 4.360 -1.702 0.273 1.00 0.00 H new ATOM 0 HA ILE A 34 1.717 -1.200 1.118 1.00 0.00 H new ATOM 0 HB ILE A 34 3.647 0.073 -0.792 1.00 0.00 H new ATOM 0 HG12 ILE A 34 3.147 2.061 0.716 1.00 0.00 H new ATOM 0 HG13 ILE A 34 2.162 0.993 1.695 1.00 0.00 H new ATOM 0 HG21 ILE A 34 2.007 1.839 -1.341 1.00 0.00 H new ATOM 0 HG22 ILE A 34 1.525 0.250 -1.982 1.00 0.00 H new ATOM 0 HG23 ILE A 34 0.737 0.897 -0.524 1.00 0.00 H new ATOM 0 HD11 ILE A 34 4.389 1.265 2.665 1.00 0.00 H new ATOM 0 HD12 ILE A 34 4.132 -0.421 2.158 1.00 0.00 H new ATOM 0 HD13 ILE A 34 5.133 0.664 1.164 1.00 0.00 H new ATOM 529 N GLN A 35 2.140 -2.491 -1.874 1.00 0.00 N ATOM 530 CA GLN A 35 1.478 -3.169 -2.984 1.00 0.00 C ATOM 531 C GLN A 35 0.739 -4.411 -2.497 1.00 0.00 C ATOM 532 O GLN A 35 -0.265 -4.813 -3.076 1.00 0.00 O ATOM 533 CB GLN A 35 2.499 -3.559 -4.052 1.00 0.00 C ATOM 534 CG GLN A 35 3.233 -2.374 -4.649 1.00 0.00 C ATOM 535 CD GLN A 35 4.346 -2.793 -5.585 1.00 0.00 C ATOM 536 OE1 GLN A 35 4.943 -3.858 -5.425 1.00 0.00 O ATOM 537 NE2 GLN A 35 4.636 -1.951 -6.559 1.00 0.00 N ATOM 0 H GLN A 35 3.159 -2.508 -1.920 1.00 0.00 H new ATOM 0 HA GLN A 35 0.753 -2.480 -3.418 1.00 0.00 H new ATOM 0 HB2 GLN A 35 3.226 -4.244 -3.615 1.00 0.00 H new ATOM 0 HB3 GLN A 35 1.990 -4.100 -4.850 1.00 0.00 H new ATOM 0 HG2 GLN A 35 2.524 -1.747 -5.190 1.00 0.00 H new ATOM 0 HG3 GLN A 35 3.648 -1.766 -3.846 1.00 0.00 H new ATOM 0 HE21 GLN A 35 4.114 -1.080 -6.652 1.00 0.00 H new ATOM 0 HE22 GLN A 35 5.382 -2.171 -7.218 1.00 0.00 H new ATOM 546 N LEU A 36 1.239 -5.003 -1.423 1.00 0.00 N ATOM 547 CA LEU A 36 0.637 -6.187 -0.832 1.00 0.00 C ATOM 548 C LEU A 36 -0.674 -5.818 -0.137 1.00 0.00 C ATOM 549 O LEU A 36 -1.684 -6.506 -0.287 1.00 0.00 O ATOM 550 CB LEU A 36 1.656 -6.834 0.134 1.00 0.00 C ATOM 551 CG LEU A 36 1.167 -7.982 1.030 1.00 0.00 C ATOM 552 CD1 LEU A 36 0.423 -7.437 2.238 1.00 0.00 C ATOM 553 CD2 LEU A 36 0.298 -8.959 0.251 1.00 0.00 C ATOM 0 H LEU A 36 2.074 -4.676 -0.937 1.00 0.00 H new ATOM 0 HA LEU A 36 0.390 -6.917 -1.603 1.00 0.00 H new ATOM 0 HB2 LEU A 36 2.491 -7.206 -0.460 1.00 0.00 H new ATOM 0 HB3 LEU A 36 2.049 -6.049 0.780 1.00 0.00 H new ATOM 0 HG LEU A 36 2.041 -8.529 1.384 1.00 0.00 H new ATOM 0 HD11 LEU A 36 0.084 -8.265 2.861 1.00 0.00 H new ATOM 0 HD12 LEU A 36 1.088 -6.796 2.817 1.00 0.00 H new ATOM 0 HD13 LEU A 36 -0.438 -6.858 1.904 1.00 0.00 H new ATOM 0 HD21 LEU A 36 -0.032 -9.760 0.913 1.00 0.00 H new ATOM 0 HD22 LEU A 36 -0.571 -8.435 -0.147 1.00 0.00 H new ATOM 0 HD23 LEU A 36 0.874 -9.383 -0.572 1.00 0.00 H new ATOM 565 N SER A 37 -0.644 -4.731 0.621 1.00 0.00 N ATOM 566 CA SER A 37 -1.823 -4.240 1.324 1.00 0.00 C ATOM 567 C SER A 37 -2.988 -3.974 0.367 1.00 0.00 C ATOM 568 O SER A 37 -4.139 -4.279 0.678 1.00 0.00 O ATOM 569 CB SER A 37 -1.469 -2.962 2.079 1.00 0.00 C ATOM 570 OG SER A 37 -0.307 -3.148 2.866 1.00 0.00 O ATOM 0 H SER A 37 0.193 -4.167 0.766 1.00 0.00 H new ATOM 0 HA SER A 37 -2.143 -5.011 2.025 1.00 0.00 H new ATOM 0 HB2 SER A 37 -1.308 -2.149 1.371 1.00 0.00 H new ATOM 0 HB3 SER A 37 -2.303 -2.669 2.717 1.00 0.00 H new ATOM 0 HG SER A 37 -0.097 -2.317 3.340 1.00 0.00 H new ATOM 576 N MET A 38 -2.688 -3.412 -0.797 1.00 0.00 N ATOM 577 CA MET A 38 -3.735 -3.038 -1.744 1.00 0.00 C ATOM 578 C MET A 38 -4.044 -4.161 -2.734 1.00 0.00 C ATOM 579 O MET A 38 -5.207 -4.410 -3.051 1.00 0.00 O ATOM 580 CB MET A 38 -3.357 -1.758 -2.503 1.00 0.00 C ATOM 581 CG MET A 38 -2.076 -1.861 -3.319 1.00 0.00 C ATOM 582 SD MET A 38 -1.758 -0.388 -4.310 1.00 0.00 S ATOM 583 CE MET A 38 -3.256 -0.295 -5.289 1.00 0.00 C ATOM 0 H MET A 38 -1.739 -3.206 -1.108 1.00 0.00 H new ATOM 0 HA MET A 38 -4.636 -2.852 -1.160 1.00 0.00 H new ATOM 0 HB2 MET A 38 -4.177 -1.491 -3.170 1.00 0.00 H new ATOM 0 HB3 MET A 38 -3.251 -0.944 -1.786 1.00 0.00 H new ATOM 0 HG2 MET A 38 -1.235 -2.029 -2.647 1.00 0.00 H new ATOM 0 HG3 MET A 38 -2.138 -2.729 -3.976 1.00 0.00 H new ATOM 0 HE1 MET A 38 -3.092 0.362 -6.143 1.00 0.00 H new ATOM 0 HE2 MET A 38 -3.522 -1.291 -5.643 1.00 0.00 H new ATOM 0 HE3 MET A 38 -4.066 0.101 -4.677 1.00 0.00 H new ATOM 593 N GLN A 39 -3.015 -4.842 -3.213 1.00 0.00 N ATOM 594 CA GLN A 39 -3.194 -5.848 -4.248 1.00 0.00 C ATOM 595 C GLN A 39 -2.832 -7.228 -3.727 1.00 0.00 C ATOM 596 O GLN A 39 -1.773 -7.416 -3.124 1.00 0.00 O ATOM 597 CB GLN A 39 -2.335 -5.520 -5.472 1.00 0.00 C ATOM 598 CG GLN A 39 -2.532 -4.109 -6.006 1.00 0.00 C ATOM 599 CD GLN A 39 -1.681 -3.823 -7.225 1.00 0.00 C ATOM 600 OE1 GLN A 39 -1.405 -4.712 -8.028 1.00 0.00 O ATOM 601 NE2 GLN A 39 -1.252 -2.579 -7.370 1.00 0.00 N ATOM 0 H GLN A 39 -2.051 -4.717 -2.903 1.00 0.00 H new ATOM 0 HA GLN A 39 -4.245 -5.845 -4.539 1.00 0.00 H new ATOM 0 HB2 GLN A 39 -1.285 -5.656 -5.213 1.00 0.00 H new ATOM 0 HB3 GLN A 39 -2.563 -6.233 -6.265 1.00 0.00 H new ATOM 0 HG2 GLN A 39 -3.582 -3.964 -6.259 1.00 0.00 H new ATOM 0 HG3 GLN A 39 -2.290 -3.391 -5.222 1.00 0.00 H new ATOM 0 HE21 GLN A 39 -1.503 -1.869 -6.681 1.00 0.00 H new ATOM 0 HE22 GLN A 39 -0.671 -2.330 -8.170 1.00 0.00 H new