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= -4.7! K(o=-4.7!,f=-1.2) USER MOD Single : A 17 SER OG : rot -85:sc= 0.0909 USER MOD Single : A 19 GLN : amide:sc= -1.16! K(o=-1.2!,f=-0.017) USER MOD Single : A 23 MET CE :methyl -154:sc= -0.2 (180deg=-0.859) USER MOD Single : A 35 GLN : amide:sc= 0 K(o=0,f=-0.51) USER MOD Single : A 37 SER OG : rot 25:sc= 0.994 USER MOD Single : A 38 MET CE :methyl -147:sc=-0.00404 (180deg=-1.66) USER MOD Single : A 39 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 21 N LEU A 3 -18.272 3.838 0.100 1.00 0.00 N ATOM 22 CA LEU A 3 -17.111 3.836 0.984 1.00 0.00 C ATOM 23 C LEU A 3 -15.896 4.412 0.262 1.00 0.00 C ATOM 24 O LEU A 3 -14.754 4.212 0.670 1.00 0.00 O ATOM 25 CB LEU A 3 -16.800 2.424 1.492 1.00 0.00 C ATOM 26 CG LEU A 3 -16.301 1.437 0.436 1.00 0.00 C ATOM 27 CD1 LEU A 3 -15.633 0.239 1.094 1.00 0.00 C ATOM 28 CD2 LEU A 3 -17.443 0.976 -0.452 1.00 0.00 C ATOM 0 HA LEU A 3 -17.345 4.461 1.845 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -16.049 2.497 2.279 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -17.701 2.015 1.949 1.00 0.00 H new ATOM 0 HG LEU A 3 -15.565 1.950 -0.183 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -15.285 -0.451 0.325 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -14.785 0.577 1.689 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -16.350 -0.268 1.739 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -17.065 0.275 -1.196 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -18.202 0.485 0.157 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -17.883 1.837 -0.956 1.00 0.00 H new ATOM 40 N ASP A 4 -16.171 5.147 -0.805 1.00 0.00 N ATOM 41 CA ASP A 4 -15.135 5.695 -1.673 1.00 0.00 C ATOM 42 C ASP A 4 -14.200 6.614 -0.909 1.00 0.00 C ATOM 43 O ASP A 4 -13.006 6.643 -1.181 1.00 0.00 O ATOM 44 CB ASP A 4 -15.774 6.474 -2.822 1.00 0.00 C ATOM 45 CG ASP A 4 -16.853 5.687 -3.530 1.00 0.00 C ATOM 46 OD1 ASP A 4 -18.016 5.730 -3.077 1.00 0.00 O ATOM 47 OD2 ASP A 4 -16.547 5.008 -4.531 1.00 0.00 O ATOM 0 H ASP A 4 -17.120 5.382 -1.095 1.00 0.00 H new ATOM 0 HA ASP A 4 -14.556 4.859 -2.065 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -16.200 7.400 -2.436 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -15.003 6.753 -3.540 1.00 0.00 H new ATOM 52 N GLU A 5 -14.742 7.376 0.032 1.00 0.00 N ATOM 53 CA GLU A 5 -13.923 8.268 0.843 1.00 0.00 C ATOM 54 C GLU A 5 -12.866 7.472 1.601 1.00 0.00 C ATOM 55 O GLU A 5 -11.684 7.817 1.585 1.00 0.00 O ATOM 56 CB GLU A 5 -14.783 9.050 1.832 1.00 0.00 C ATOM 57 CG GLU A 5 -14.051 10.221 2.460 1.00 0.00 C ATOM 58 CD GLU A 5 -14.762 10.764 3.677 1.00 0.00 C ATOM 59 OE1 GLU A 5 -15.916 11.204 3.545 1.00 0.00 O ATOM 60 OE2 GLU A 5 -14.167 10.739 4.777 1.00 0.00 O ATOM 0 H GLU A 5 -15.738 7.395 0.252 1.00 0.00 H new ATOM 0 HA GLU A 5 -13.432 8.975 0.174 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -15.672 9.417 1.320 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -15.124 8.377 2.619 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -13.045 9.908 2.741 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -13.943 11.016 1.722 1.00 0.00 H new ATOM 67 N ASP A 6 -13.299 6.384 2.237 1.00 0.00 N ATOM 68 CA ASP A 6 -12.393 5.515 2.981 1.00 0.00 C ATOM 69 C ASP A 6 -11.432 4.843 2.016 1.00 0.00 C ATOM 70 O ASP A 6 -10.245 4.705 2.300 1.00 0.00 O ATOM 71 CB ASP A 6 -13.178 4.462 3.769 1.00 0.00 C ATOM 72 CG ASP A 6 -12.278 3.476 4.491 1.00 0.00 C ATOM 73 OD1 ASP A 6 -11.470 3.906 5.340 1.00 0.00 O ATOM 74 OD2 ASP A 6 -12.390 2.259 4.228 1.00 0.00 O ATOM 0 H ASP A 6 -14.274 6.084 2.251 1.00 0.00 H new ATOM 0 HA ASP A 6 -11.828 6.118 3.692 1.00 0.00 H new ATOM 0 HB2 ASP A 6 -13.819 4.962 4.496 1.00 0.00 H new ATOM 0 HB3 ASP A 6 -13.832 3.918 3.088 1.00 0.00 H new ATOM 79 N GLU A 7 -11.960 4.451 0.858 1.00 0.00 N ATOM 80 CA GLU A 7 -11.149 3.865 -0.204 1.00 0.00 C ATOM 81 C GLU A 7 -10.057 4.831 -0.655 1.00 0.00 C ATOM 82 O GLU A 7 -8.894 4.448 -0.790 1.00 0.00 O ATOM 83 CB GLU A 7 -12.024 3.459 -1.398 1.00 0.00 C ATOM 84 CG GLU A 7 -12.780 2.160 -1.173 1.00 0.00 C ATOM 85 CD GLU A 7 -13.589 1.733 -2.384 1.00 0.00 C ATOM 86 OE1 GLU A 7 -14.490 2.485 -2.796 1.00 0.00 O ATOM 87 OE2 GLU A 7 -13.325 0.641 -2.936 1.00 0.00 O ATOM 0 H GLU A 7 -12.952 4.530 0.632 1.00 0.00 H new ATOM 0 HA GLU A 7 -10.672 2.971 0.197 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -12.738 4.256 -1.604 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -11.395 3.357 -2.283 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -12.071 1.372 -0.919 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -13.447 2.276 -0.319 1.00 0.00 H new ATOM 94 N GLU A 8 -10.432 6.087 -0.870 1.00 0.00 N ATOM 95 CA GLU A 8 -9.484 7.100 -1.302 1.00 0.00 C ATOM 96 C GLU A 8 -8.452 7.390 -0.224 1.00 0.00 C ATOM 97 O GLU A 8 -7.268 7.503 -0.521 1.00 0.00 O ATOM 98 CB GLU A 8 -10.198 8.383 -1.719 1.00 0.00 C ATOM 99 CG GLU A 8 -11.001 8.232 -3.002 1.00 0.00 C ATOM 100 CD GLU A 8 -11.483 9.557 -3.550 1.00 0.00 C ATOM 101 OE1 GLU A 8 -10.665 10.286 -4.148 1.00 0.00 O ATOM 102 OE2 GLU A 8 -12.683 9.875 -3.397 1.00 0.00 O ATOM 0 H GLU A 8 -11.387 6.425 -0.751 1.00 0.00 H new ATOM 0 HA GLU A 8 -8.960 6.704 -2.172 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -10.864 8.698 -0.916 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -9.461 9.175 -1.850 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -10.387 7.735 -3.753 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -11.860 7.587 -2.814 1.00 0.00 H new ATOM 109 N ASP A 9 -8.891 7.498 1.026 1.00 0.00 N ATOM 110 CA ASP A 9 -7.965 7.712 2.138 1.00 0.00 C ATOM 111 C ASP A 9 -7.022 6.525 2.292 1.00 0.00 C ATOM 112 O ASP A 9 -5.843 6.695 2.603 1.00 0.00 O ATOM 113 CB ASP A 9 -8.708 7.959 3.456 1.00 0.00 C ATOM 114 CG ASP A 9 -9.119 9.408 3.637 1.00 0.00 C ATOM 115 OD1 ASP A 9 -8.237 10.258 3.902 1.00 0.00 O ATOM 116 OD2 ASP A 9 -10.326 9.712 3.527 1.00 0.00 O ATOM 0 H ASP A 9 -9.873 7.442 1.295 1.00 0.00 H new ATOM 0 HA ASP A 9 -7.383 8.603 1.904 1.00 0.00 H new ATOM 0 HB2 ASP A 9 -9.596 7.327 3.491 1.00 0.00 H new ATOM 0 HB3 ASP A 9 -8.071 7.660 4.288 1.00 0.00 H new ATOM 121 N LEU A 10 -7.542 5.326 2.061 1.00 0.00 N ATOM 122 CA LEU A 10 -6.743 4.112 2.155 1.00 0.00 C ATOM 123 C LEU A 10 -5.676 4.098 1.063 1.00 0.00 C ATOM 124 O LEU A 10 -4.488 3.962 1.354 1.00 0.00 O ATOM 125 CB LEU A 10 -7.647 2.875 2.070 1.00 0.00 C ATOM 126 CG LEU A 10 -7.027 1.544 2.526 1.00 0.00 C ATOM 127 CD1 LEU A 10 -6.075 0.990 1.481 1.00 0.00 C ATOM 128 CD2 LEU A 10 -6.304 1.728 3.850 1.00 0.00 C ATOM 0 H LEU A 10 -8.517 5.169 1.806 1.00 0.00 H new ATOM 0 HA LEU A 10 -6.236 4.091 3.120 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -8.538 3.061 2.670 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -7.976 2.763 1.037 1.00 0.00 H new ATOM 0 HG LEU A 10 -7.836 0.825 2.657 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -5.654 0.049 1.835 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -6.616 0.819 0.550 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -5.270 1.704 1.307 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -5.869 0.778 4.162 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -5.513 2.468 3.733 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -7.011 2.070 4.606 1.00 0.00 H new ATOM 140 N GLN A 11 -6.097 4.249 -0.194 1.00 0.00 N ATOM 141 CA GLN A 11 -5.140 4.294 -1.299 1.00 0.00 C ATOM 142 C GLN A 11 -4.211 5.504 -1.163 1.00 0.00 C ATOM 143 O GLN A 11 -3.059 5.458 -1.594 1.00 0.00 O ATOM 144 CB GLN A 11 -5.851 4.302 -2.659 1.00 0.00 C ATOM 145 CG GLN A 11 -6.733 5.513 -2.896 1.00 0.00 C ATOM 146 CD GLN A 11 -7.369 5.505 -4.271 1.00 0.00 C ATOM 147 OE1 GLN A 11 -6.798 4.985 -5.232 1.00 0.00 O ATOM 148 NE2 GLN A 11 -8.554 6.082 -4.378 1.00 0.00 N ATOM 0 H GLN A 11 -7.075 4.341 -0.469 1.00 0.00 H new ATOM 0 HA GLN A 11 -4.535 3.389 -1.249 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -5.101 4.254 -3.448 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -6.460 3.402 -2.743 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -7.515 5.543 -2.137 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -6.140 6.420 -2.779 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -8.993 6.501 -3.558 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -9.029 6.108 -5.280 1.00 0.00 H new ATOM 157 N ARG A 12 -4.714 6.576 -0.553 1.00 0.00 N ATOM 158 CA ARG A 12 -3.895 7.746 -0.251 1.00 0.00 C ATOM 159 C ARG A 12 -2.770 7.370 0.705 1.00 0.00 C ATOM 160 O ARG A 12 -1.612 7.642 0.429 1.00 0.00 O ATOM 161 CB ARG A 12 -4.746 8.866 0.348 1.00 0.00 C ATOM 162 CG ARG A 12 -3.936 10.011 0.931 1.00 0.00 C ATOM 163 CD ARG A 12 -3.042 10.675 -0.105 1.00 0.00 C ATOM 164 NE ARG A 12 -2.133 11.642 0.505 1.00 0.00 N ATOM 165 CZ ARG A 12 -1.044 12.124 -0.097 1.00 0.00 C ATOM 166 NH1 ARG A 12 -0.750 11.763 -1.345 1.00 0.00 N ATOM 167 NH2 ARG A 12 -0.251 12.968 0.553 1.00 0.00 N ATOM 0 H ARG A 12 -5.687 6.657 -0.258 1.00 0.00 H new ATOM 0 HA ARG A 12 -3.460 8.108 -1.183 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -5.408 9.259 -0.424 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -5.381 8.448 1.130 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -4.613 10.754 1.352 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -3.322 9.638 1.751 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -2.465 9.913 -0.629 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -3.659 11.176 -0.851 1.00 0.00 H new ATOM 0 HE ARG A 12 -2.343 11.969 1.448 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -1.359 11.115 -1.845 1.00 0.00 H new ATOM 0 HH12 ARG A 12 0.084 12.134 -1.800 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -0.475 13.245 1.509 1.00 0.00 H new ATOM 0 HH22 ARG A 12 0.582 13.339 0.097 1.00 0.00 H new ATOM 181 N ALA A 13 -3.123 6.743 1.823 1.00 0.00 N ATOM 182 CA ALA A 13 -2.139 6.280 2.798 1.00 0.00 C ATOM 183 C ALA A 13 -1.084 5.389 2.142 1.00 0.00 C ATOM 184 O ALA A 13 0.097 5.442 2.497 1.00 0.00 O ATOM 185 CB ALA A 13 -2.835 5.536 3.929 1.00 0.00 C ATOM 0 H ALA A 13 -4.090 6.542 2.078 1.00 0.00 H new ATOM 0 HA ALA A 13 -1.629 7.152 3.207 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -2.093 5.195 4.651 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -3.542 6.203 4.423 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -3.370 4.677 3.524 1.00 0.00 H new ATOM 191 N LEU A 14 -1.511 4.583 1.180 1.00 0.00 N ATOM 192 CA LEU A 14 -0.600 3.712 0.450 1.00 0.00 C ATOM 193 C LEU A 14 0.317 4.530 -0.461 1.00 0.00 C ATOM 194 O LEU A 14 1.532 4.351 -0.456 1.00 0.00 O ATOM 195 CB LEU A 14 -1.385 2.688 -0.373 1.00 0.00 C ATOM 196 CG LEU A 14 -2.279 1.745 0.433 1.00 0.00 C ATOM 197 CD1 LEU A 14 -2.992 0.770 -0.492 1.00 0.00 C ATOM 198 CD2 LEU A 14 -1.465 0.994 1.478 1.00 0.00 C ATOM 0 H LEU A 14 -2.485 4.514 0.886 1.00 0.00 H new ATOM 0 HA LEU A 14 0.017 3.181 1.174 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -2.005 3.223 -1.092 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -0.678 2.089 -0.946 1.00 0.00 H new ATOM 0 HG LEU A 14 -3.030 2.342 0.951 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -3.624 0.106 0.097 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -3.608 1.324 -1.200 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -2.255 0.180 -1.037 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -2.120 0.329 2.040 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -0.690 0.408 0.984 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -1.001 1.707 2.159 1.00 0.00 H new ATOM 210 N ALA A 15 -0.270 5.434 -1.237 1.00 0.00 N ATOM 211 CA ALA A 15 0.506 6.305 -2.117 1.00 0.00 C ATOM 212 C ALA A 15 1.441 7.193 -1.300 1.00 0.00 C ATOM 213 O ALA A 15 2.591 7.423 -1.673 1.00 0.00 O ATOM 214 CB ALA A 15 -0.427 7.152 -2.968 1.00 0.00 C ATOM 0 H ALA A 15 -1.278 5.584 -1.276 1.00 0.00 H new ATOM 0 HA ALA A 15 1.114 5.685 -2.777 1.00 0.00 H new ATOM 0 HB1 ALA A 15 0.161 7.798 -3.620 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -1.058 6.502 -3.574 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -1.054 7.765 -2.321 1.00 0.00 H new ATOM 220 N LEU A 16 0.930 7.654 -0.172 1.00 0.00 N ATOM 221 CA LEU A 16 1.662 8.508 0.743 1.00 0.00 C ATOM 222 C LEU A 16 2.908 7.796 1.263 1.00 0.00 C ATOM 223 O LEU A 16 4.002 8.361 1.266 1.00 0.00 O ATOM 224 CB LEU A 16 0.721 8.895 1.888 1.00 0.00 C ATOM 225 CG LEU A 16 1.214 9.964 2.857 1.00 0.00 C ATOM 226 CD1 LEU A 16 0.015 10.639 3.498 1.00 0.00 C ATOM 227 CD2 LEU A 16 2.104 9.359 3.934 1.00 0.00 C ATOM 0 H LEU A 16 -0.019 7.442 0.137 1.00 0.00 H new ATOM 0 HA LEU A 16 2.002 9.408 0.230 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -0.218 9.238 1.454 1.00 0.00 H new ATOM 0 HB3 LEU A 16 0.497 7.995 2.461 1.00 0.00 H new ATOM 0 HG LEU A 16 1.805 10.695 2.305 1.00 0.00 H new ATOM 0 HD11 LEU A 16 0.358 11.406 4.193 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -0.600 11.099 2.725 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -0.575 9.898 4.037 1.00 0.00 H new ATOM 0 HD21 LEU A 16 2.441 10.144 4.611 1.00 0.00 H new ATOM 0 HD22 LEU A 16 1.541 8.613 4.495 1.00 0.00 H new ATOM 0 HD23 LEU A 16 2.968 8.886 3.468 1.00 0.00 H new ATOM 239 N SER A 17 2.747 6.550 1.687 1.00 0.00 N ATOM 240 CA SER A 17 3.866 5.771 2.192 1.00 0.00 C ATOM 241 C SER A 17 4.822 5.385 1.064 1.00 0.00 C ATOM 242 O SER A 17 6.007 5.135 1.298 1.00 0.00 O ATOM 243 CB SER A 17 3.357 4.536 2.933 1.00 0.00 C ATOM 244 OG SER A 17 2.361 3.872 2.182 1.00 0.00 O ATOM 0 H SER A 17 1.853 6.059 1.691 1.00 0.00 H new ATOM 0 HA SER A 17 4.426 6.387 2.896 1.00 0.00 H new ATOM 0 HB2 SER A 17 4.186 3.856 3.126 1.00 0.00 H new ATOM 0 HB3 SER A 17 2.953 4.829 3.902 1.00 0.00 H new ATOM 0 HG SER A 17 1.489 4.284 2.358 1.00 0.00 H new ATOM 250 N ARG A 18 4.312 5.348 -0.165 1.00 0.00 N ATOM 251 CA ARG A 18 5.163 5.156 -1.331 1.00 0.00 C ATOM 252 C ARG A 18 6.150 6.309 -1.436 1.00 0.00 C ATOM 253 O ARG A 18 7.326 6.107 -1.747 1.00 0.00 O ATOM 254 CB ARG A 18 4.346 5.072 -2.623 1.00 0.00 C ATOM 255 CG ARG A 18 3.585 3.768 -2.807 1.00 0.00 C ATOM 256 CD ARG A 18 2.924 3.709 -4.179 1.00 0.00 C ATOM 257 NE ARG A 18 3.908 3.798 -5.263 1.00 0.00 N ATOM 258 CZ ARG A 18 4.057 4.866 -6.054 1.00 0.00 C ATOM 259 NH1 ARG A 18 3.226 5.896 -5.951 1.00 0.00 N ATOM 260 NH2 ARG A 18 5.017 4.877 -6.968 1.00 0.00 N ATOM 0 H ARG A 18 3.319 5.448 -0.376 1.00 0.00 H new ATOM 0 HA ARG A 18 5.693 4.212 -1.204 1.00 0.00 H new ATOM 0 HB2 ARG A 18 3.635 5.898 -2.642 1.00 0.00 H new ATOM 0 HB3 ARG A 18 5.017 5.209 -3.471 1.00 0.00 H new ATOM 0 HG2 ARG A 18 4.267 2.926 -2.692 1.00 0.00 H new ATOM 0 HG3 ARG A 18 2.827 3.673 -2.030 1.00 0.00 H new ATOM 0 HD2 ARG A 18 2.364 2.779 -4.273 1.00 0.00 H new ATOM 0 HD3 ARG A 18 2.206 4.524 -4.272 1.00 0.00 H new ATOM 0 HE ARG A 18 4.517 2.995 -5.424 1.00 0.00 H new ATOM 0 HH11 ARG A 18 2.470 5.875 -5.266 1.00 0.00 H new ATOM 0 HH12 ARG A 18 3.343 6.709 -6.556 1.00 0.00 H new ATOM 0 HH21 ARG A 18 5.638 4.073 -7.065 1.00 0.00 H new ATOM 0 HH22 ARG A 18 5.135 5.689 -7.574 1.00 0.00 H new ATOM 274 N GLN A 19 5.652 7.513 -1.171 1.00 0.00 N ATOM 275 CA GLN A 19 6.481 8.711 -1.142 1.00 0.00 C ATOM 276 C GLN A 19 7.437 8.650 0.040 1.00 0.00 C ATOM 277 O GLN A 19 8.612 8.998 -0.069 1.00 0.00 O ATOM 278 CB GLN A 19 5.607 9.955 -0.997 1.00 0.00 C ATOM 279 CG GLN A 19 4.417 9.990 -1.938 1.00 0.00 C ATOM 280 CD GLN A 19 4.809 10.183 -3.391 1.00 0.00 C ATOM 281 OE1 GLN A 19 4.136 9.687 -4.297 1.00 0.00 O ATOM 282 NE2 GLN A 19 5.882 10.921 -3.629 1.00 0.00 N ATOM 0 H GLN A 19 4.667 7.684 -0.971 1.00 0.00 H new ATOM 0 HA GLN A 19 7.043 8.763 -2.075 1.00 0.00 H new ATOM 0 HB2 GLN A 19 5.246 10.015 0.030 1.00 0.00 H new ATOM 0 HB3 GLN A 19 6.220 10.839 -1.171 1.00 0.00 H new ATOM 0 HG2 GLN A 19 3.857 9.060 -1.840 1.00 0.00 H new ATOM 0 HG3 GLN A 19 3.749 10.797 -1.638 1.00 0.00 H new ATOM 0 HE21 GLN A 19 6.413 11.314 -2.852 1.00 0.00 H new ATOM 0 HE22 GLN A 19 6.178 11.096 -4.589 1.00 0.00 H new ATOM 291 N GLU A 20 6.904 8.202 1.170 1.00 0.00 N ATOM 292 CA GLU A 20 7.654 8.105 2.415 1.00 0.00 C ATOM 293 C GLU A 20 8.850 7.169 2.285 1.00 0.00 C ATOM 294 O GLU A 20 9.897 7.400 2.891 1.00 0.00 O ATOM 295 CB GLU A 20 6.728 7.622 3.528 1.00 0.00 C ATOM 296 CG GLU A 20 5.685 8.650 3.935 1.00 0.00 C ATOM 297 CD GLU A 20 6.306 9.925 4.463 1.00 0.00 C ATOM 298 OE1 GLU A 20 6.593 9.988 5.674 1.00 0.00 O ATOM 299 OE2 GLU A 20 6.513 10.870 3.667 1.00 0.00 O ATOM 0 H GLU A 20 5.935 7.894 1.248 1.00 0.00 H new ATOM 0 HA GLU A 20 8.040 9.095 2.657 1.00 0.00 H new ATOM 0 HB2 GLU A 20 6.223 6.713 3.201 1.00 0.00 H new ATOM 0 HB3 GLU A 20 7.327 7.358 4.400 1.00 0.00 H new ATOM 0 HG2 GLU A 20 5.056 8.884 3.076 1.00 0.00 H new ATOM 0 HG3 GLU A 20 5.036 8.222 4.699 1.00 0.00 H new ATOM 306 N ILE A 21 8.694 6.116 1.499 1.00 0.00 N ATOM 307 CA ILE A 21 9.779 5.170 1.283 1.00 0.00 C ATOM 308 C ILE A 21 10.648 5.606 0.110 1.00 0.00 C ATOM 309 O ILE A 21 11.726 6.162 0.311 1.00 0.00 O ATOM 310 CB ILE A 21 9.259 3.730 1.045 1.00 0.00 C ATOM 311 CG1 ILE A 21 8.583 3.195 2.308 1.00 0.00 C ATOM 312 CG2 ILE A 21 10.387 2.800 0.595 1.00 0.00 C ATOM 313 CD1 ILE A 21 9.513 3.098 3.492 1.00 0.00 C ATOM 0 H ILE A 21 7.831 5.895 1.002 1.00 0.00 H new ATOM 0 HA ILE A 21 10.379 5.162 2.193 1.00 0.00 H new ATOM 0 HB ILE A 21 8.521 3.763 0.243 1.00 0.00 H new ATOM 0 HG12 ILE A 21 7.746 3.844 2.565 1.00 0.00 H new ATOM 0 HG13 ILE A 21 8.169 2.209 2.099 1.00 0.00 H new ATOM 0 HG21 ILE A 21 9.990 1.797 0.436 1.00 0.00 H new ATOM 0 HG22 ILE A 21 10.816 3.172 -0.335 1.00 0.00 H new ATOM 0 HG23 ILE A 21 11.160 2.767 1.363 1.00 0.00 H new ATOM 0 HD11 ILE A 21 8.967 2.711 4.353 1.00 0.00 H new ATOM 0 HD12 ILE A 21 10.337 2.426 3.253 1.00 0.00 H new ATOM 0 HD13 ILE A 21 9.907 4.087 3.727 1.00 0.00 H new ATOM 325 N ASP A 22 10.146 5.368 -1.102 1.00 0.00 N ATOM 326 CA ASP A 22 10.876 5.633 -2.346 1.00 0.00 C ATOM 327 C ASP A 22 12.350 5.229 -2.227 1.00 0.00 C ATOM 328 O ASP A 22 13.256 6.012 -2.520 1.00 0.00 O ATOM 329 CB ASP A 22 10.738 7.109 -2.753 1.00 0.00 C ATOM 330 CG ASP A 22 10.914 7.322 -4.249 1.00 0.00 C ATOM 331 OD1 ASP A 22 9.989 6.980 -5.022 1.00 0.00 O ATOM 332 OD2 ASP A 22 11.973 7.833 -4.668 1.00 0.00 O ATOM 0 H ASP A 22 9.213 4.983 -1.251 1.00 0.00 H new ATOM 0 HA ASP A 22 10.432 5.021 -3.131 1.00 0.00 H new ATOM 0 HB2 ASP A 22 9.757 7.475 -2.450 1.00 0.00 H new ATOM 0 HB3 ASP A 22 11.479 7.701 -2.216 1.00 0.00 H new ATOM 337 N MET A 23 12.579 3.996 -1.787 1.00 0.00 N ATOM 338 CA MET A 23 13.927 3.493 -1.589 1.00 0.00 C ATOM 339 C MET A 23 14.020 2.076 -2.167 1.00 0.00 C ATOM 340 O MET A 23 13.042 1.595 -2.737 1.00 0.00 O ATOM 341 CB MET A 23 14.293 3.562 -0.107 1.00 0.00 C ATOM 342 CG MET A 23 15.787 3.709 0.142 1.00 0.00 C ATOM 343 SD MET A 23 16.177 4.184 1.838 1.00 0.00 S ATOM 344 CE MET A 23 15.450 5.819 1.905 1.00 0.00 C ATOM 0 H MET A 23 11.843 3.327 -1.561 1.00 0.00 H new ATOM 0 HA MET A 23 14.654 4.110 -2.117 1.00 0.00 H new ATOM 0 HB2 MET A 23 13.772 4.404 0.349 1.00 0.00 H new ATOM 0 HB3 MET A 23 13.937 2.660 0.390 1.00 0.00 H new ATOM 0 HG2 MET A 23 16.282 2.766 -0.088 1.00 0.00 H new ATOM 0 HG3 MET A 23 16.191 4.456 -0.541 1.00 0.00 H new ATOM 0 HE1 MET A 23 15.966 6.416 2.656 1.00 0.00 H new ATOM 0 HE2 MET A 23 15.545 6.300 0.931 1.00 0.00 H new ATOM 0 HE3 MET A 23 14.395 5.738 2.168 1.00 0.00 H new ATOM 354 N GLU A 24 15.157 1.394 -2.013 1.00 0.00 N ATOM 355 CA GLU A 24 15.491 0.327 -2.957 1.00 0.00 C ATOM 356 C GLU A 24 15.828 -1.044 -2.348 1.00 0.00 C ATOM 357 O GLU A 24 15.609 -2.056 -3.010 1.00 0.00 O ATOM 358 CB GLU A 24 16.645 0.796 -3.836 1.00 0.00 C ATOM 359 CG GLU A 24 17.817 1.357 -3.049 1.00 0.00 C ATOM 360 CD GLU A 24 18.895 1.919 -3.946 1.00 0.00 C ATOM 361 OE1 GLU A 24 18.691 3.013 -4.510 1.00 0.00 O ATOM 362 OE2 GLU A 24 19.952 1.274 -4.090 1.00 0.00 O ATOM 0 H GLU A 24 15.840 1.553 -1.272 1.00 0.00 H new ATOM 0 HA GLU A 24 14.577 0.150 -3.525 1.00 0.00 H new ATOM 0 HB2 GLU A 24 16.992 -0.040 -4.443 1.00 0.00 H new ATOM 0 HB3 GLU A 24 16.281 1.559 -4.524 1.00 0.00 H new ATOM 0 HG2 GLU A 24 17.460 2.140 -2.379 1.00 0.00 H new ATOM 0 HG3 GLU A 24 18.241 0.571 -2.424 1.00 0.00 H new ATOM 369 N ASP A 25 16.360 -1.114 -1.132 1.00 0.00 N ATOM 370 CA ASP A 25 16.822 -2.409 -0.616 1.00 0.00 C ATOM 371 C ASP A 25 15.770 -3.072 0.274 1.00 0.00 C ATOM 372 O ASP A 25 14.827 -3.681 -0.229 1.00 0.00 O ATOM 373 CB ASP A 25 18.161 -2.277 0.120 1.00 0.00 C ATOM 374 CG ASP A 25 18.779 -3.627 0.444 1.00 0.00 C ATOM 375 OD1 ASP A 25 18.764 -4.523 -0.432 1.00 0.00 O ATOM 376 OD2 ASP A 25 19.302 -3.796 1.564 1.00 0.00 O ATOM 0 H ASP A 25 16.482 -0.323 -0.500 1.00 0.00 H new ATOM 0 HA ASP A 25 16.979 -3.057 -1.478 1.00 0.00 H new ATOM 0 HB2 ASP A 25 18.854 -1.701 -0.493 1.00 0.00 H new ATOM 0 HB3 ASP A 25 18.011 -1.718 1.044 1.00 0.00 H new ATOM 381 N GLU A 26 15.904 -2.929 1.587 1.00 0.00 N ATOM 382 CA GLU A 26 14.946 -3.522 2.517 1.00 0.00 C ATOM 383 C GLU A 26 13.706 -2.650 2.588 1.00 0.00 C ATOM 384 O GLU A 26 12.585 -3.131 2.760 1.00 0.00 O ATOM 385 CB GLU A 26 15.560 -3.666 3.910 1.00 0.00 C ATOM 386 CG GLU A 26 16.705 -4.660 3.968 1.00 0.00 C ATOM 387 CD GLU A 26 16.273 -6.061 3.590 1.00 0.00 C ATOM 388 OE1 GLU A 26 15.683 -6.754 4.442 1.00 0.00 O ATOM 389 OE2 GLU A 26 16.519 -6.478 2.439 1.00 0.00 O ATOM 0 H GLU A 26 16.662 -2.411 2.032 1.00 0.00 H new ATOM 0 HA GLU A 26 14.677 -4.515 2.157 1.00 0.00 H new ATOM 0 HB2 GLU A 26 15.918 -2.692 4.243 1.00 0.00 H new ATOM 0 HB3 GLU A 26 14.784 -3.977 4.610 1.00 0.00 H new ATOM 0 HG2 GLU A 26 17.500 -4.334 3.297 1.00 0.00 H new ATOM 0 HG3 GLU A 26 17.123 -4.671 4.975 1.00 0.00 H new ATOM 396 N GLU A 27 13.942 -1.361 2.434 1.00 0.00 N ATOM 397 CA GLU A 27 12.895 -0.350 2.414 1.00 0.00 C ATOM 398 C GLU A 27 11.906 -0.650 1.297 1.00 0.00 C ATOM 399 O GLU A 27 10.711 -0.370 1.406 1.00 0.00 O ATOM 400 CB GLU A 27 13.501 1.042 2.185 1.00 0.00 C ATOM 401 CG GLU A 27 14.910 1.223 2.738 1.00 0.00 C ATOM 402 CD GLU A 27 15.974 0.518 1.904 1.00 0.00 C ATOM 403 OE1 GLU A 27 16.122 0.848 0.709 1.00 0.00 O ATOM 404 OE2 GLU A 27 16.627 -0.399 2.437 1.00 0.00 O ATOM 0 H GLU A 27 14.880 -0.978 2.317 1.00 0.00 H new ATOM 0 HA GLU A 27 12.382 -0.367 3.375 1.00 0.00 H new ATOM 0 HB2 GLU A 27 13.517 1.244 1.114 1.00 0.00 H new ATOM 0 HB3 GLU A 27 12.848 1.787 2.640 1.00 0.00 H new ATOM 0 HG2 GLU A 27 15.141 2.287 2.787 1.00 0.00 H new ATOM 0 HG3 GLU A 27 14.945 0.842 3.759 1.00 0.00 H new ATOM 411 N ALA A 28 12.425 -1.231 0.223 1.00 0.00 N ATOM 412 CA ALA A 28 11.624 -1.554 -0.945 1.00 0.00 C ATOM 413 C ALA A 28 10.511 -2.533 -0.599 1.00 0.00 C ATOM 414 O ALA A 28 9.419 -2.444 -1.147 1.00 0.00 O ATOM 415 CB ALA A 28 12.498 -2.127 -2.044 1.00 0.00 C ATOM 0 H ALA A 28 13.408 -1.489 0.139 1.00 0.00 H new ATOM 0 HA ALA A 28 11.166 -0.631 -1.300 1.00 0.00 H new ATOM 0 HB1 ALA A 28 11.883 -2.364 -2.912 1.00 0.00 H new ATOM 0 HB2 ALA A 28 13.256 -1.395 -2.325 1.00 0.00 H new ATOM 0 HB3 ALA A 28 12.985 -3.034 -1.686 1.00 0.00 H new ATOM 421 N ASP A 29 10.785 -3.451 0.326 1.00 0.00 N ATOM 422 CA ASP A 29 9.797 -4.458 0.723 1.00 0.00 C ATOM 423 C ASP A 29 8.618 -3.808 1.437 1.00 0.00 C ATOM 424 O ASP A 29 7.489 -4.293 1.365 1.00 0.00 O ATOM 425 CB ASP A 29 10.429 -5.524 1.618 1.00 0.00 C ATOM 426 CG ASP A 29 9.421 -6.563 2.077 1.00 0.00 C ATOM 427 OD1 ASP A 29 8.928 -7.335 1.232 1.00 0.00 O ATOM 428 OD2 ASP A 29 9.134 -6.621 3.292 1.00 0.00 O ATOM 0 H ASP A 29 11.678 -3.520 0.814 1.00 0.00 H new ATOM 0 HA ASP A 29 9.433 -4.940 -0.184 1.00 0.00 H new ATOM 0 HB2 ASP A 29 11.236 -6.018 1.077 1.00 0.00 H new ATOM 0 HB3 ASP A 29 10.876 -5.045 2.489 1.00 0.00 H new ATOM 433 N LEU A 30 8.878 -2.704 2.120 1.00 0.00 N ATOM 434 CA LEU A 30 7.811 -1.953 2.770 1.00 0.00 C ATOM 435 C LEU A 30 6.865 -1.385 1.717 1.00 0.00 C ATOM 436 O LEU A 30 5.656 -1.604 1.769 1.00 0.00 O ATOM 437 CB LEU A 30 8.368 -0.822 3.649 1.00 0.00 C ATOM 438 CG LEU A 30 8.972 -1.254 4.993 1.00 0.00 C ATOM 439 CD1 LEU A 30 10.241 -2.067 4.796 1.00 0.00 C ATOM 440 CD2 LEU A 30 9.252 -0.041 5.865 1.00 0.00 C ATOM 0 H LEU A 30 9.811 -2.309 2.239 1.00 0.00 H new ATOM 0 HA LEU A 30 7.265 -2.636 3.420 1.00 0.00 H new ATOM 0 HB2 LEU A 30 9.133 -0.291 3.083 1.00 0.00 H new ATOM 0 HB3 LEU A 30 7.565 -0.111 3.845 1.00 0.00 H new ATOM 0 HG LEU A 30 8.242 -1.889 5.496 1.00 0.00 H new ATOM 0 HD11 LEU A 30 10.642 -2.356 5.767 1.00 0.00 H new ATOM 0 HD12 LEU A 30 10.014 -2.962 4.216 1.00 0.00 H new ATOM 0 HD13 LEU A 30 10.979 -1.467 4.263 1.00 0.00 H new ATOM 0 HD21 LEU A 30 9.680 -0.366 6.814 1.00 0.00 H new ATOM 0 HD22 LEU A 30 9.956 0.618 5.356 1.00 0.00 H new ATOM 0 HD23 LEU A 30 8.322 0.496 6.051 1.00 0.00 H new ATOM 452 N ARG A 31 7.430 -0.691 0.737 1.00 0.00 N ATOM 453 CA ARG A 31 6.637 -0.132 -0.353 1.00 0.00 C ATOM 454 C ARG A 31 6.047 -1.261 -1.199 1.00 0.00 C ATOM 455 O ARG A 31 4.973 -1.121 -1.782 1.00 0.00 O ATOM 456 CB ARG A 31 7.496 0.808 -1.207 1.00 0.00 C ATOM 457 CG ARG A 31 6.742 1.511 -2.300 1.00 0.00 C ATOM 458 CD ARG A 31 7.476 2.773 -2.692 1.00 0.00 C ATOM 459 NE ARG A 31 8.363 2.585 -3.839 1.00 0.00 N ATOM 460 CZ ARG A 31 8.880 3.586 -4.555 1.00 0.00 C ATOM 461 NH1 ARG A 31 8.569 4.849 -4.265 1.00 0.00 N ATOM 462 NH2 ARG A 31 9.698 3.321 -5.562 1.00 0.00 N ATOM 0 H ARG A 31 8.430 -0.502 0.674 1.00 0.00 H new ATOM 0 HA ARG A 31 5.815 0.450 0.063 1.00 0.00 H new ATOM 0 HB2 ARG A 31 7.952 1.555 -0.558 1.00 0.00 H new ATOM 0 HB3 ARG A 31 8.309 0.234 -1.653 1.00 0.00 H new ATOM 0 HG2 ARG A 31 6.639 0.855 -3.164 1.00 0.00 H new ATOM 0 HG3 ARG A 31 5.735 1.754 -1.962 1.00 0.00 H new ATOM 0 HD2 ARG A 31 6.750 3.552 -2.925 1.00 0.00 H new ATOM 0 HD3 ARG A 31 8.060 3.126 -1.842 1.00 0.00 H new ATOM 0 HE ARG A 31 8.601 1.631 -4.109 1.00 0.00 H new ATOM 0 HH11 ARG A 31 7.934 5.054 -3.494 1.00 0.00 H new ATOM 0 HH12 ARG A 31 8.966 5.611 -4.814 1.00 0.00 H new ATOM 0 HH21 ARG A 31 9.931 2.354 -5.789 1.00 0.00 H new ATOM 0 HH22 ARG A 31 10.095 4.084 -6.111 1.00 0.00 H new ATOM 476 N ARG A 32 6.762 -2.379 -1.241 1.00 0.00 N ATOM 477 CA ARG A 32 6.297 -3.591 -1.909 1.00 0.00 C ATOM 478 C ARG A 32 4.993 -4.077 -1.282 1.00 0.00 C ATOM 479 O ARG A 32 4.048 -4.423 -1.986 1.00 0.00 O ATOM 480 CB ARG A 32 7.368 -4.683 -1.810 1.00 0.00 C ATOM 481 CG ARG A 32 6.951 -6.024 -2.387 1.00 0.00 C ATOM 482 CD ARG A 32 7.937 -7.119 -2.013 1.00 0.00 C ATOM 483 NE ARG A 32 9.263 -6.898 -2.589 1.00 0.00 N ATOM 484 CZ ARG A 32 10.375 -7.475 -2.128 1.00 0.00 C ATOM 485 NH1 ARG A 32 10.346 -8.165 -0.995 1.00 0.00 N ATOM 486 NH2 ARG A 32 11.525 -7.314 -2.772 1.00 0.00 N ATOM 0 H ARG A 32 7.683 -2.472 -0.812 1.00 0.00 H new ATOM 0 HA ARG A 32 6.114 -3.365 -2.959 1.00 0.00 H new ATOM 0 HB2 ARG A 32 8.266 -4.342 -2.326 1.00 0.00 H new ATOM 0 HB3 ARG A 32 7.635 -4.819 -0.762 1.00 0.00 H new ATOM 0 HG2 ARG A 32 5.958 -6.286 -2.022 1.00 0.00 H new ATOM 0 HG3 ARG A 32 6.882 -5.949 -3.472 1.00 0.00 H new ATOM 0 HD2 ARG A 32 8.020 -7.174 -0.928 1.00 0.00 H new ATOM 0 HD3 ARG A 32 7.553 -8.081 -2.352 1.00 0.00 H new ATOM 0 HE ARG A 32 9.343 -6.268 -3.387 1.00 0.00 H new ATOM 0 HH11 ARG A 32 9.473 -8.255 -0.475 1.00 0.00 H new ATOM 0 HH12 ARG A 32 11.197 -8.605 -0.644 1.00 0.00 H new ATOM 0 HH21 ARG A 32 11.560 -6.749 -3.620 1.00 0.00 H new ATOM 0 HH22 ARG A 32 12.374 -7.756 -2.418 1.00 0.00 H new ATOM 500 N ALA A 33 4.952 -4.091 0.047 1.00 0.00 N ATOM 501 CA ALA A 33 3.752 -4.493 0.774 1.00 0.00 C ATOM 502 C ALA A 33 2.602 -3.531 0.499 1.00 0.00 C ATOM 503 O ALA A 33 1.447 -3.941 0.406 1.00 0.00 O ATOM 504 CB ALA A 33 4.035 -4.572 2.269 1.00 0.00 C ATOM 0 H ALA A 33 5.737 -3.828 0.643 1.00 0.00 H new ATOM 0 HA ALA A 33 3.458 -5.483 0.424 1.00 0.00 H new ATOM 0 HB1 ALA A 33 3.129 -4.873 2.795 1.00 0.00 H new ATOM 0 HB2 ALA A 33 4.822 -5.304 2.452 1.00 0.00 H new ATOM 0 HB3 ALA A 33 4.357 -3.595 2.630 1.00 0.00 H new ATOM 510 N ILE A 34 2.932 -2.255 0.348 1.00 0.00 N ATOM 511 CA ILE A 34 1.939 -1.235 0.038 1.00 0.00 C ATOM 512 C ILE A 34 1.404 -1.435 -1.376 1.00 0.00 C ATOM 513 O ILE A 34 0.202 -1.306 -1.627 1.00 0.00 O ATOM 514 CB ILE A 34 2.532 0.191 0.201 1.00 0.00 C ATOM 515 CG1 ILE A 34 2.364 0.687 1.643 1.00 0.00 C ATOM 516 CG2 ILE A 34 1.897 1.174 -0.771 1.00 0.00 C ATOM 517 CD1 ILE A 34 3.127 -0.112 2.675 1.00 0.00 C ATOM 0 H ILE A 34 3.884 -1.901 0.436 1.00 0.00 H new ATOM 0 HA ILE A 34 1.114 -1.336 0.743 1.00 0.00 H new ATOM 0 HB ILE A 34 3.596 0.131 -0.029 1.00 0.00 H new ATOM 0 HG12 ILE A 34 2.687 1.727 1.696 1.00 0.00 H new ATOM 0 HG13 ILE A 34 1.305 0.669 1.899 1.00 0.00 H new ATOM 0 HG21 ILE A 34 2.336 2.161 -0.629 1.00 0.00 H new ATOM 0 HG22 ILE A 34 2.076 0.841 -1.794 1.00 0.00 H new ATOM 0 HG23 ILE A 34 0.824 1.224 -0.588 1.00 0.00 H new ATOM 0 HD11 ILE A 34 2.950 0.309 3.665 1.00 0.00 H new ATOM 0 HD12 ILE A 34 2.789 -1.148 2.656 1.00 0.00 H new ATOM 0 HD13 ILE A 34 4.193 -0.074 2.450 1.00 0.00 H new ATOM 529 N GLN A 35 2.297 -1.780 -2.293 1.00 0.00 N ATOM 530 CA GLN A 35 1.906 -2.049 -3.671 1.00 0.00 C ATOM 531 C GLN A 35 1.093 -3.337 -3.744 1.00 0.00 C ATOM 532 O GLN A 35 0.229 -3.494 -4.604 1.00 0.00 O ATOM 533 CB GLN A 35 3.134 -2.144 -4.579 1.00 0.00 C ATOM 534 CG GLN A 35 2.786 -2.483 -6.019 1.00 0.00 C ATOM 535 CD GLN A 35 3.990 -2.530 -6.939 1.00 0.00 C ATOM 536 OE1 GLN A 35 4.972 -1.818 -6.739 1.00 0.00 O ATOM 537 NE2 GLN A 35 3.924 -3.385 -7.946 1.00 0.00 N ATOM 0 H GLN A 35 3.295 -1.880 -2.109 1.00 0.00 H new ATOM 0 HA GLN A 35 1.289 -1.221 -4.020 1.00 0.00 H new ATOM 0 HB2 GLN A 35 3.671 -1.196 -4.555 1.00 0.00 H new ATOM 0 HB3 GLN A 35 3.811 -2.903 -4.187 1.00 0.00 H new ATOM 0 HG2 GLN A 35 2.282 -3.449 -6.044 1.00 0.00 H new ATOM 0 HG3 GLN A 35 2.079 -1.744 -6.397 1.00 0.00 H new ATOM 0 HE21 GLN A 35 3.090 -3.957 -8.075 1.00 0.00 H new ATOM 0 HE22 GLN A 35 4.708 -3.472 -8.593 1.00 0.00 H new ATOM 546 N LEU A 36 1.366 -4.244 -2.814 1.00 0.00 N ATOM 547 CA LEU A 36 0.659 -5.510 -2.729 1.00 0.00 C ATOM 548 C LEU A 36 -0.811 -5.260 -2.387 1.00 0.00 C ATOM 549 O LEU A 36 -1.707 -5.817 -3.021 1.00 0.00 O ATOM 550 CB LEU A 36 1.368 -6.411 -1.691 1.00 0.00 C ATOM 551 CG LEU A 36 0.687 -7.738 -1.322 1.00 0.00 C ATOM 552 CD1 LEU A 36 -0.437 -7.499 -0.327 1.00 0.00 C ATOM 553 CD2 LEU A 36 0.174 -8.455 -2.563 1.00 0.00 C ATOM 0 H LEU A 36 2.083 -4.120 -2.100 1.00 0.00 H new ATOM 0 HA LEU A 36 0.677 -6.029 -3.688 1.00 0.00 H new ATOM 0 HB2 LEU A 36 2.365 -6.638 -2.068 1.00 0.00 H new ATOM 0 HB3 LEU A 36 1.497 -5.833 -0.776 1.00 0.00 H new ATOM 0 HG LEU A 36 1.430 -8.383 -0.852 1.00 0.00 H new ATOM 0 HD11 LEU A 36 -0.909 -8.449 -0.076 1.00 0.00 H new ATOM 0 HD12 LEU A 36 -0.032 -7.045 0.577 1.00 0.00 H new ATOM 0 HD13 LEU A 36 -1.177 -6.831 -0.768 1.00 0.00 H new ATOM 0 HD21 LEU A 36 -0.303 -9.391 -2.271 1.00 0.00 H new ATOM 0 HD22 LEU A 36 -0.551 -7.822 -3.075 1.00 0.00 H new ATOM 0 HD23 LEU A 36 1.008 -8.666 -3.232 1.00 0.00 H new ATOM 565 N SER A 37 -1.049 -4.410 -1.395 1.00 0.00 N ATOM 566 CA SER A 37 -2.407 -4.046 -1.011 1.00 0.00 C ATOM 567 C SER A 37 -3.106 -3.235 -2.107 1.00 0.00 C ATOM 568 O SER A 37 -4.324 -3.050 -2.073 1.00 0.00 O ATOM 569 CB SER A 37 -2.396 -3.281 0.314 1.00 0.00 C ATOM 570 OG SER A 37 -1.318 -2.360 0.374 1.00 0.00 O ATOM 0 H SER A 37 -0.319 -3.960 -0.842 1.00 0.00 H new ATOM 0 HA SER A 37 -2.977 -4.966 -0.878 1.00 0.00 H new ATOM 0 HB2 SER A 37 -3.339 -2.748 0.435 1.00 0.00 H new ATOM 0 HB3 SER A 37 -2.320 -3.986 1.142 1.00 0.00 H new ATOM 0 HG SER A 37 -1.048 -2.113 -0.535 1.00 0.00 H new ATOM 576 N MET A 38 -2.334 -2.747 -3.075 1.00 0.00 N ATOM 577 CA MET A 38 -2.904 -2.090 -4.244 1.00 0.00 C ATOM 578 C MET A 38 -3.261 -3.132 -5.292 1.00 0.00 C ATOM 579 O MET A 38 -4.423 -3.285 -5.668 1.00 0.00 O ATOM 580 CB MET A 38 -1.926 -1.076 -4.849 1.00 0.00 C ATOM 581 CG MET A 38 -1.807 0.220 -4.070 1.00 0.00 C ATOM 582 SD MET A 38 -0.718 1.406 -4.884 1.00 0.00 S ATOM 583 CE MET A 38 -0.941 2.851 -3.849 1.00 0.00 C ATOM 0 H MET A 38 -1.315 -2.795 -3.072 1.00 0.00 H new ATOM 0 HA MET A 38 -3.799 -1.555 -3.927 1.00 0.00 H new ATOM 0 HB2 MET A 38 -0.940 -1.536 -4.918 1.00 0.00 H new ATOM 0 HB3 MET A 38 -2.242 -0.847 -5.867 1.00 0.00 H new ATOM 0 HG2 MET A 38 -2.796 0.661 -3.949 1.00 0.00 H new ATOM 0 HG3 MET A 38 -1.428 0.008 -3.070 1.00 0.00 H new ATOM 0 HE1 MET A 38 -0.859 3.751 -4.458 1.00 0.00 H new ATOM 0 HE2 MET A 38 -1.926 2.816 -3.383 1.00 0.00 H new ATOM 0 HE3 MET A 38 -0.174 2.866 -3.075 1.00 0.00 H new ATOM 593 N GLN A 39 -2.246 -3.848 -5.748 1.00 0.00 N ATOM 594 CA GLN A 39 -2.415 -4.891 -6.738 1.00 0.00 C ATOM 595 C GLN A 39 -1.645 -6.142 -6.324 1.00 0.00 C ATOM 596 O GLN A 39 -0.439 -6.092 -6.070 1.00 0.00 O ATOM 597 CB GLN A 39 -1.946 -4.387 -8.104 1.00 0.00 C ATOM 598 CG GLN A 39 -0.519 -3.856 -8.115 1.00 0.00 C ATOM 599 CD GLN A 39 -0.057 -3.447 -9.498 1.00 0.00 C ATOM 600 OE1 GLN A 39 0.493 -4.256 -10.244 1.00 0.00 O ATOM 601 NE2 GLN A 39 -0.271 -2.191 -9.851 1.00 0.00 N ATOM 0 H GLN A 39 -1.282 -3.720 -5.440 1.00 0.00 H new ATOM 0 HA GLN A 39 -3.471 -5.153 -6.809 1.00 0.00 H new ATOM 0 HB2 GLN A 39 -2.025 -5.200 -8.826 1.00 0.00 H new ATOM 0 HB3 GLN A 39 -2.619 -3.597 -8.438 1.00 0.00 H new ATOM 0 HG2 GLN A 39 -0.450 -2.999 -7.445 1.00 0.00 H new ATOM 0 HG3 GLN A 39 0.152 -4.621 -7.724 1.00 0.00 H new ATOM 0 HE21 GLN A 39 -0.730 -1.551 -9.204 1.00 0.00 H new ATOM 0 HE22 GLN A 39 0.023 -1.863 -10.771 1.00 0.00 H new