USER MOD reduce.3.24.130724 H: found=0, std=0, add=331, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 333 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 47 THR OG1 : rot -168:sc= -2.36! USER MOD Set 1.2: A 53 SER OG : rot -75:sc= 0.131! USER MOD Set 1.3: A 61 GLN : amide:sc= 0.957 K(o=-1.3,f=-5.8!) USER MOD Single : A 38 GLN : amide:sc= 0.679 K(o=0.68,f=-4.7!) USER MOD Single : A 55 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 57 SER OG : rot 160:sc= -0.0593 USER MOD Single : A 65 SER OG : rot 83:sc= 0.112 USER MOD Single : A 72 HIS : no HE2:sc= -0.56 K(o=-0.56,f=-3.3!) USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 37 42.547 -3.211 -13.150 1.00 0.00 N ATOM 2 CA LEU A 37 41.325 -3.016 -14.003 1.00 0.00 C ATOM 3 C LEU A 37 40.226 -2.290 -13.198 1.00 0.00 C ATOM 4 O LEU A 37 40.248 -2.277 -11.974 1.00 0.00 O ATOM 5 CB LEU A 37 40.796 -4.382 -14.480 1.00 0.00 C ATOM 6 CG LEU A 37 41.508 -4.798 -15.775 1.00 0.00 C ATOM 7 CD1 LEU A 37 41.074 -6.213 -16.167 1.00 0.00 C ATOM 8 CD2 LEU A 37 41.141 -3.825 -16.903 1.00 0.00 C ATOM 0 HA LEU A 37 41.594 -2.410 -14.868 1.00 0.00 H new ATOM 0 HB2 LEU A 37 40.959 -5.134 -13.708 1.00 0.00 H new ATOM 0 HB3 LEU A 37 39.721 -4.326 -14.648 1.00 0.00 H new ATOM 0 HG LEU A 37 42.586 -4.777 -15.614 1.00 0.00 H new ATOM 0 HD11 LEU A 37 41.580 -6.507 -17.086 1.00 0.00 H new ATOM 0 HD12 LEU A 37 41.337 -6.908 -15.370 1.00 0.00 H new ATOM 0 HD13 LEU A 37 39.996 -6.232 -16.324 1.00 0.00 H new ATOM 0 HD21 LEU A 37 41.648 -4.124 -17.820 1.00 0.00 H new ATOM 0 HD22 LEU A 37 40.063 -3.843 -17.062 1.00 0.00 H new ATOM 0 HD23 LEU A 37 41.451 -2.817 -16.629 1.00 0.00 H new ATOM 22 N GLN A 38 39.273 -1.681 -13.885 1.00 0.00 N ATOM 23 CA GLN A 38 38.160 -0.934 -13.188 1.00 0.00 C ATOM 24 C GLN A 38 37.121 -1.932 -12.615 1.00 0.00 C ATOM 25 O GLN A 38 36.012 -2.069 -13.117 1.00 0.00 O ATOM 26 CB GLN A 38 37.494 0.083 -14.163 1.00 0.00 C ATOM 27 CG GLN A 38 36.934 -0.608 -15.428 1.00 0.00 C ATOM 28 CD GLN A 38 37.911 -0.416 -16.593 1.00 0.00 C ATOM 29 OE1 GLN A 38 38.921 -1.082 -16.659 1.00 0.00 O ATOM 30 NE2 GLN A 38 37.664 0.474 -17.513 1.00 0.00 N ATOM 0 H GLN A 38 39.219 -1.670 -14.904 1.00 0.00 H new ATOM 0 HA GLN A 38 38.579 -0.370 -12.355 1.00 0.00 H new ATOM 0 HB2 GLN A 38 36.687 0.604 -13.648 1.00 0.00 H new ATOM 0 HB3 GLN A 38 38.225 0.837 -14.455 1.00 0.00 H new ATOM 0 HG2 GLN A 38 36.783 -1.671 -15.238 1.00 0.00 H new ATOM 0 HG3 GLN A 38 35.961 -0.189 -15.683 1.00 0.00 H new ATOM 0 HE21 GLN A 38 36.815 1.038 -17.463 1.00 0.00 H new ATOM 0 HE22 GLN A 38 38.319 0.607 -18.283 1.00 0.00 H new ATOM 39 N ILE A 39 37.483 -2.633 -11.549 1.00 0.00 N ATOM 40 CA ILE A 39 36.542 -3.632 -10.917 1.00 0.00 C ATOM 41 C ILE A 39 36.160 -3.164 -9.508 1.00 0.00 C ATOM 42 O ILE A 39 35.009 -2.852 -9.259 1.00 0.00 O ATOM 43 CB ILE A 39 37.175 -5.049 -10.875 1.00 0.00 C ATOM 44 CG1 ILE A 39 37.995 -5.280 -12.177 1.00 0.00 C ATOM 45 CG2 ILE A 39 36.044 -6.084 -10.724 1.00 0.00 C ATOM 46 CD1 ILE A 39 38.077 -6.765 -12.570 1.00 0.00 C ATOM 0 H ILE A 39 38.391 -2.554 -11.091 1.00 0.00 H new ATOM 0 HA ILE A 39 35.640 -3.694 -11.526 1.00 0.00 H new ATOM 0 HB ILE A 39 37.854 -5.151 -10.029 1.00 0.00 H new ATOM 0 HG12 ILE A 39 37.541 -4.717 -12.992 1.00 0.00 H new ATOM 0 HG13 ILE A 39 39.003 -4.888 -12.041 1.00 0.00 H new ATOM 0 HG21 ILE A 39 36.470 -7.087 -10.693 1.00 0.00 H new ATOM 0 HG22 ILE A 39 35.497 -5.893 -9.801 1.00 0.00 H new ATOM 0 HG23 ILE A 39 35.363 -6.005 -11.572 1.00 0.00 H new ATOM 0 HD11 ILE A 39 38.660 -6.868 -13.485 1.00 0.00 H new ATOM 0 HD12 ILE A 39 38.557 -7.327 -11.769 1.00 0.00 H new ATOM 0 HD13 ILE A 39 37.072 -7.154 -12.735 1.00 0.00 H new ATOM 58 N ASP A 40 37.125 -3.083 -8.610 1.00 0.00 N ATOM 59 CA ASP A 40 36.868 -2.608 -7.195 1.00 0.00 C ATOM 60 C ASP A 40 36.189 -1.221 -7.175 1.00 0.00 C ATOM 61 O ASP A 40 35.539 -0.873 -6.205 1.00 0.00 O ATOM 62 CB ASP A 40 38.187 -2.551 -6.403 1.00 0.00 C ATOM 63 CG ASP A 40 39.224 -1.719 -7.161 1.00 0.00 C ATOM 64 OD1 ASP A 40 39.922 -2.287 -7.986 1.00 0.00 O ATOM 65 OD2 ASP A 40 39.294 -0.533 -6.912 1.00 0.00 O ATOM 0 H ASP A 40 38.097 -3.330 -8.799 1.00 0.00 H new ATOM 0 HA ASP A 40 36.192 -3.324 -6.726 1.00 0.00 H new ATOM 0 HB2 ASP A 40 38.010 -2.116 -5.419 1.00 0.00 H new ATOM 0 HB3 ASP A 40 38.567 -3.560 -6.242 1.00 0.00 H new ATOM 70 N ARG A 41 36.312 -0.447 -8.244 1.00 0.00 N ATOM 71 CA ARG A 41 35.659 0.892 -8.326 1.00 0.00 C ATOM 72 C ARG A 41 34.127 0.751 -8.098 1.00 0.00 C ATOM 73 O ARG A 41 33.496 1.691 -7.642 1.00 0.00 O ATOM 74 CB ARG A 41 35.924 1.501 -9.714 1.00 0.00 C ATOM 75 CG ARG A 41 37.431 1.757 -9.944 1.00 0.00 C ATOM 76 CD ARG A 41 37.987 2.743 -8.903 1.00 0.00 C ATOM 77 NE ARG A 41 38.857 2.000 -7.933 1.00 0.00 N ATOM 78 CZ ARG A 41 40.066 2.418 -7.643 1.00 0.00 C ATOM 79 NH1 ARG A 41 40.252 3.607 -7.135 1.00 0.00 N ATOM 80 NH2 ARG A 41 41.081 1.620 -7.823 1.00 0.00 N ATOM 0 H ARG A 41 36.850 -0.703 -9.072 1.00 0.00 H new ATOM 0 HA ARG A 41 36.072 1.543 -7.556 1.00 0.00 H new ATOM 0 HB2 ARG A 41 35.547 0.829 -10.485 1.00 0.00 H new ATOM 0 HB3 ARG A 41 35.376 2.438 -9.812 1.00 0.00 H new ATOM 0 HG2 ARG A 41 37.977 0.815 -9.886 1.00 0.00 H new ATOM 0 HG3 ARG A 41 37.587 2.155 -10.947 1.00 0.00 H new ATOM 0 HD2 ARG A 41 38.561 3.527 -9.397 1.00 0.00 H new ATOM 0 HD3 ARG A 41 37.169 3.232 -8.375 1.00 0.00 H new ATOM 0 HE ARG A 41 38.501 1.153 -7.490 1.00 0.00 H new ATOM 0 HH11 ARG A 41 39.454 4.218 -6.961 1.00 0.00 H new ATOM 0 HH12 ARG A 41 41.195 3.925 -6.912 1.00 0.00 H new ATOM 0 HH21 ARG A 41 40.932 0.679 -8.187 1.00 0.00 H new ATOM 0 HH22 ARG A 41 42.025 1.937 -7.600 1.00 0.00 H new ATOM 94 N LEU A 42 33.533 -0.422 -8.375 1.00 0.00 N ATOM 95 CA LEU A 42 32.076 -0.636 -8.144 1.00 0.00 C ATOM 96 C LEU A 42 31.804 -0.576 -6.647 1.00 0.00 C ATOM 97 O LEU A 42 30.885 0.083 -6.190 1.00 0.00 O ATOM 98 CB LEU A 42 31.770 -2.012 -8.745 1.00 0.00 C ATOM 99 CG LEU A 42 31.631 -3.178 -7.748 1.00 0.00 C ATOM 100 CD1 LEU A 42 30.586 -4.088 -8.310 1.00 0.00 C ATOM 101 CD2 LEU A 42 32.941 -3.967 -7.664 1.00 0.00 C ATOM 0 H LEU A 42 34.023 -1.232 -8.754 1.00 0.00 H new ATOM 0 HA LEU A 42 31.442 0.121 -8.606 1.00 0.00 H new ATOM 0 HB2 LEU A 42 30.844 -1.938 -9.315 1.00 0.00 H new ATOM 0 HB3 LEU A 42 32.561 -2.260 -9.453 1.00 0.00 H new ATOM 0 HG LEU A 42 31.378 -2.802 -6.756 1.00 0.00 H new ATOM 0 HD11 LEU A 42 30.445 -4.937 -7.641 1.00 0.00 H new ATOM 0 HD12 LEU A 42 29.646 -3.545 -8.410 1.00 0.00 H new ATOM 0 HD13 LEU A 42 30.904 -4.446 -9.289 1.00 0.00 H new ATOM 0 HD21 LEU A 42 32.827 -4.787 -6.956 1.00 0.00 H new ATOM 0 HD22 LEU A 42 33.188 -4.368 -8.647 1.00 0.00 H new ATOM 0 HD23 LEU A 42 33.742 -3.308 -7.330 1.00 0.00 H new ATOM 113 N ILE A 43 32.644 -1.256 -5.904 1.00 0.00 N ATOM 114 CA ILE A 43 32.578 -1.300 -4.399 1.00 0.00 C ATOM 115 C ILE A 43 32.594 0.152 -3.847 1.00 0.00 C ATOM 116 O ILE A 43 31.772 0.517 -3.020 1.00 0.00 O ATOM 117 CB ILE A 43 33.822 -2.107 -3.938 1.00 0.00 C ATOM 118 CG1 ILE A 43 33.681 -3.570 -4.406 1.00 0.00 C ATOM 119 CG2 ILE A 43 34.030 -2.067 -2.428 1.00 0.00 C ATOM 120 CD1 ILE A 43 32.465 -4.253 -3.757 1.00 0.00 C ATOM 0 H ILE A 43 33.408 -1.808 -6.294 1.00 0.00 H new ATOM 0 HA ILE A 43 31.668 -1.773 -4.030 1.00 0.00 H new ATOM 0 HB ILE A 43 34.698 -1.641 -4.390 1.00 0.00 H new ATOM 0 HG12 ILE A 43 33.580 -3.598 -5.491 1.00 0.00 H new ATOM 0 HG13 ILE A 43 34.587 -4.122 -4.156 1.00 0.00 H new ATOM 0 HG21 ILE A 43 34.914 -2.649 -2.167 1.00 0.00 H new ATOM 0 HG22 ILE A 43 34.167 -1.034 -2.107 1.00 0.00 H new ATOM 0 HG23 ILE A 43 33.158 -2.489 -1.929 1.00 0.00 H new ATOM 0 HD11 ILE A 43 32.395 -5.282 -4.109 1.00 0.00 H new ATOM 0 HD12 ILE A 43 32.580 -4.247 -2.673 1.00 0.00 H new ATOM 0 HD13 ILE A 43 31.557 -3.714 -4.029 1.00 0.00 H new ATOM 132 N ASP A 44 33.497 0.977 -4.347 1.00 0.00 N ATOM 133 CA ASP A 44 33.553 2.413 -3.904 1.00 0.00 C ATOM 134 C ASP A 44 32.448 3.259 -4.600 1.00 0.00 C ATOM 135 O ASP A 44 32.265 4.420 -4.273 1.00 0.00 O ATOM 136 CB ASP A 44 34.934 2.983 -4.241 1.00 0.00 C ATOM 137 CG ASP A 44 35.421 3.908 -3.117 1.00 0.00 C ATOM 138 OD1 ASP A 44 34.892 5.000 -3.003 1.00 0.00 O ATOM 139 OD2 ASP A 44 36.331 3.515 -2.399 1.00 0.00 O ATOM 0 H ASP A 44 34.196 0.715 -5.042 1.00 0.00 H new ATOM 0 HA ASP A 44 33.380 2.457 -2.829 1.00 0.00 H new ATOM 0 HB2 ASP A 44 35.645 2.169 -4.384 1.00 0.00 H new ATOM 0 HB3 ASP A 44 34.887 3.535 -5.180 1.00 0.00 H new ATOM 144 N ARG A 45 31.708 2.684 -5.535 1.00 0.00 N ATOM 145 CA ARG A 45 30.611 3.389 -6.240 1.00 0.00 C ATOM 146 C ARG A 45 29.330 3.172 -5.397 1.00 0.00 C ATOM 147 O ARG A 45 28.637 4.120 -5.057 1.00 0.00 O ATOM 148 CB ARG A 45 30.535 2.771 -7.670 1.00 0.00 C ATOM 149 CG ARG A 45 29.131 2.289 -8.056 1.00 0.00 C ATOM 150 CD ARG A 45 28.700 2.919 -9.389 1.00 0.00 C ATOM 151 NE ARG A 45 27.888 4.149 -9.120 1.00 0.00 N ATOM 152 CZ ARG A 45 28.475 5.269 -8.802 1.00 0.00 C ATOM 153 NH1 ARG A 45 28.990 6.017 -9.739 1.00 0.00 N ATOM 154 NH2 ARG A 45 28.528 5.643 -7.550 1.00 0.00 N ATOM 0 H ARG A 45 31.838 1.718 -5.837 1.00 0.00 H new ATOM 0 HA ARG A 45 30.755 4.464 -6.349 1.00 0.00 H new ATOM 0 HB2 ARG A 45 30.868 3.513 -8.396 1.00 0.00 H new ATOM 0 HB3 ARG A 45 31.228 1.932 -7.732 1.00 0.00 H new ATOM 0 HG2 ARG A 45 29.122 1.202 -8.140 1.00 0.00 H new ATOM 0 HG3 ARG A 45 28.420 2.554 -7.274 1.00 0.00 H new ATOM 0 HD2 ARG A 45 29.577 3.172 -9.984 1.00 0.00 H new ATOM 0 HD3 ARG A 45 28.116 2.205 -9.969 1.00 0.00 H new ATOM 0 HE ARG A 45 26.871 4.110 -9.186 1.00 0.00 H new ATOM 0 HH11 ARG A 45 28.932 5.725 -10.714 1.00 0.00 H new ATOM 0 HH12 ARG A 45 29.450 6.894 -9.496 1.00 0.00 H new ATOM 0 HH21 ARG A 45 28.111 5.059 -6.825 1.00 0.00 H new ATOM 0 HH22 ARG A 45 28.987 6.519 -7.298 1.00 0.00 H new ATOM 168 N ILE A 46 29.042 1.918 -5.048 1.00 0.00 N ATOM 169 CA ILE A 46 27.846 1.581 -4.207 1.00 0.00 C ATOM 170 C ILE A 46 27.986 2.213 -2.792 1.00 0.00 C ATOM 171 O ILE A 46 27.013 2.317 -2.072 1.00 0.00 O ATOM 172 CB ILE A 46 27.720 0.041 -4.166 1.00 0.00 C ATOM 173 CG1 ILE A 46 26.759 -0.375 -5.274 1.00 0.00 C ATOM 174 CG2 ILE A 46 27.171 -0.473 -2.832 1.00 0.00 C ATOM 175 CD1 ILE A 46 27.465 -0.314 -6.627 1.00 0.00 C ATOM 0 H ILE A 46 29.602 1.111 -5.321 1.00 0.00 H new ATOM 0 HA ILE A 46 26.932 1.996 -4.633 1.00 0.00 H new ATOM 0 HB ILE A 46 28.715 -0.384 -4.295 1.00 0.00 H new ATOM 0 HG12 ILE A 46 26.394 -1.386 -5.090 1.00 0.00 H new ATOM 0 HG13 ILE A 46 25.889 0.282 -5.278 1.00 0.00 H new ATOM 0 HG21 ILE A 46 27.104 -1.561 -2.861 1.00 0.00 H new ATOM 0 HG22 ILE A 46 27.838 -0.172 -2.024 1.00 0.00 H new ATOM 0 HG23 ILE A 46 26.180 -0.053 -2.660 1.00 0.00 H new ATOM 0 HD11 ILE A 46 26.771 -0.613 -7.413 1.00 0.00 H new ATOM 0 HD12 ILE A 46 27.808 0.704 -6.813 1.00 0.00 H new ATOM 0 HD13 ILE A 46 28.320 -0.990 -6.622 1.00 0.00 H new ATOM 187 N THR A 47 29.173 2.634 -2.389 1.00 0.00 N ATOM 188 CA THR A 47 29.330 3.273 -1.038 1.00 0.00 C ATOM 189 C THR A 47 28.765 4.717 -1.069 1.00 0.00 C ATOM 190 O THR A 47 28.221 5.165 -0.083 1.00 0.00 O ATOM 191 CB THR A 47 30.814 3.271 -0.616 1.00 0.00 C ATOM 192 OG1 THR A 47 30.902 3.455 0.788 1.00 0.00 O ATOM 193 CG2 THR A 47 31.602 4.380 -1.329 1.00 0.00 C ATOM 0 H THR A 47 30.031 2.562 -2.936 1.00 0.00 H new ATOM 0 HA THR A 47 28.768 2.698 -0.302 1.00 0.00 H new ATOM 0 HB THR A 47 31.249 2.312 -0.899 1.00 0.00 H new ATOM 0 HG1 THR A 47 31.832 3.641 1.036 1.00 0.00 H new ATOM 0 HG21 THR A 47 32.643 4.350 -1.009 1.00 0.00 H new ATOM 0 HG22 THR A 47 31.549 4.228 -2.407 1.00 0.00 H new ATOM 0 HG23 THR A 47 31.173 5.350 -1.078 1.00 0.00 H new ATOM 201 N GLU A 48 28.893 5.433 -2.192 1.00 0.00 N ATOM 202 CA GLU A 48 28.371 6.855 -2.303 1.00 0.00 C ATOM 203 C GLU A 48 26.889 6.941 -1.923 1.00 0.00 C ATOM 204 O GLU A 48 26.494 7.918 -1.309 1.00 0.00 O ATOM 205 CB GLU A 48 28.546 7.365 -3.743 1.00 0.00 C ATOM 206 CG GLU A 48 30.032 7.615 -4.031 1.00 0.00 C ATOM 207 CD GLU A 48 30.182 8.366 -5.358 1.00 0.00 C ATOM 208 OE1 GLU A 48 29.993 7.745 -6.393 1.00 0.00 O ATOM 209 OE2 GLU A 48 30.480 9.548 -5.316 1.00 0.00 O ATOM 0 H GLU A 48 29.341 5.084 -3.039 1.00 0.00 H new ATOM 0 HA GLU A 48 28.944 7.472 -1.611 1.00 0.00 H new ATOM 0 HB2 GLU A 48 28.148 6.635 -4.448 1.00 0.00 H new ATOM 0 HB3 GLU A 48 27.979 8.286 -3.884 1.00 0.00 H new ATOM 0 HG2 GLU A 48 30.477 8.194 -3.222 1.00 0.00 H new ATOM 0 HG3 GLU A 48 30.568 6.667 -4.076 1.00 0.00 H new ATOM 216 N ARG A 49 26.064 5.943 -2.250 1.00 0.00 N ATOM 217 CA ARG A 49 24.621 5.997 -1.864 1.00 0.00 C ATOM 218 C ARG A 49 24.487 6.129 -0.320 1.00 0.00 C ATOM 219 O ARG A 49 23.581 6.791 0.160 1.00 0.00 O ATOM 220 CB ARG A 49 23.894 4.755 -2.386 1.00 0.00 C ATOM 221 CG ARG A 49 24.404 3.484 -1.733 1.00 0.00 C ATOM 222 CD ARG A 49 23.251 2.516 -1.514 1.00 0.00 C ATOM 223 NE ARG A 49 23.803 1.139 -1.504 1.00 0.00 N ATOM 224 CZ ARG A 49 24.271 0.643 -0.396 1.00 0.00 C ATOM 225 NH1 ARG A 49 25.532 0.816 -0.090 1.00 0.00 N ATOM 226 NH2 ARG A 49 23.475 -0.012 0.401 1.00 0.00 N ATOM 0 H ARG A 49 26.342 5.107 -2.764 1.00 0.00 H new ATOM 0 HA ARG A 49 24.156 6.873 -2.316 1.00 0.00 H new ATOM 0 HB2 ARG A 49 22.825 4.855 -2.199 1.00 0.00 H new ATOM 0 HB3 ARG A 49 24.024 4.686 -3.466 1.00 0.00 H new ATOM 0 HG2 ARG A 49 25.164 3.021 -2.362 1.00 0.00 H new ATOM 0 HG3 ARG A 49 24.879 3.719 -0.780 1.00 0.00 H new ATOM 0 HD2 ARG A 49 22.747 2.731 -0.572 1.00 0.00 H new ATOM 0 HD3 ARG A 49 22.508 2.623 -2.305 1.00 0.00 H new ATOM 0 HE ARG A 49 23.816 0.585 -2.360 1.00 0.00 H new ATOM 0 HH11 ARG A 49 26.143 1.338 -0.719 1.00 0.00 H new ATOM 0 HH12 ARG A 49 25.904 0.429 0.777 1.00 0.00 H new ATOM 0 HH21 ARG A 49 22.493 -0.133 0.154 1.00 0.00 H new ATOM 0 HH22 ARG A 49 23.834 -0.404 1.271 1.00 0.00 H new ATOM 240 N ALA A 50 25.432 5.570 0.443 1.00 0.00 N ATOM 241 CA ALA A 50 25.421 5.733 1.941 1.00 0.00 C ATOM 242 C ALA A 50 26.347 6.917 2.309 1.00 0.00 C ATOM 243 O ALA A 50 26.110 7.641 3.258 1.00 0.00 O ATOM 244 CB ALA A 50 25.955 4.456 2.587 1.00 0.00 C ATOM 0 H ALA A 50 26.205 5.011 0.081 1.00 0.00 H new ATOM 0 HA ALA A 50 24.408 5.923 2.295 1.00 0.00 H new ATOM 0 HB1 ALA A 50 25.950 4.567 3.671 1.00 0.00 H new ATOM 0 HB2 ALA A 50 25.323 3.614 2.305 1.00 0.00 H new ATOM 0 HB3 ALA A 50 26.974 4.274 2.246 1.00 0.00 H new ATOM 250 N GLU A 51 27.379 7.090 1.514 1.00 0.00 N ATOM 251 CA GLU A 51 28.388 8.151 1.630 1.00 0.00 C ATOM 252 C GLU A 51 29.128 8.213 2.997 1.00 0.00 C ATOM 253 O GLU A 51 29.924 9.120 3.203 1.00 0.00 O ATOM 254 CB GLU A 51 27.737 9.450 1.177 1.00 0.00 C ATOM 255 CG GLU A 51 27.241 10.297 2.359 1.00 0.00 C ATOM 256 CD GLU A 51 26.799 11.676 1.861 1.00 0.00 C ATOM 257 OE1 GLU A 51 25.697 11.772 1.347 1.00 0.00 O ATOM 258 OE2 GLU A 51 27.569 12.611 2.006 1.00 0.00 O ATOM 0 H GLU A 51 27.558 6.469 0.725 1.00 0.00 H new ATOM 0 HA GLU A 51 29.227 7.927 0.971 1.00 0.00 H new ATOM 0 HB2 GLU A 51 28.453 10.029 0.594 1.00 0.00 H new ATOM 0 HB3 GLU A 51 26.899 9.223 0.518 1.00 0.00 H new ATOM 0 HG2 GLU A 51 26.409 9.795 2.854 1.00 0.00 H new ATOM 0 HG3 GLU A 51 28.034 10.405 3.099 1.00 0.00 H new ATOM 265 N ASP A 52 28.973 7.219 3.885 1.00 0.00 N ATOM 266 CA ASP A 52 29.782 7.215 5.164 1.00 0.00 C ATOM 267 C ASP A 52 31.273 7.088 4.767 1.00 0.00 C ATOM 268 O ASP A 52 32.140 7.662 5.410 1.00 0.00 O ATOM 269 CB ASP A 52 29.378 6.044 6.068 1.00 0.00 C ATOM 270 CG ASP A 52 30.069 6.191 7.427 1.00 0.00 C ATOM 271 OD1 ASP A 52 31.210 5.775 7.536 1.00 0.00 O ATOM 272 OD2 ASP A 52 29.446 6.720 8.334 1.00 0.00 O ATOM 0 H ASP A 52 28.333 6.432 3.773 1.00 0.00 H new ATOM 0 HA ASP A 52 29.602 8.134 5.722 1.00 0.00 H new ATOM 0 HB2 ASP A 52 28.296 6.026 6.198 1.00 0.00 H new ATOM 0 HB3 ASP A 52 29.659 5.098 5.605 1.00 0.00 H new ATOM 277 N SER A 53 31.546 6.372 3.656 1.00 0.00 N ATOM 278 CA SER A 53 32.941 6.211 3.087 1.00 0.00 C ATOM 279 C SER A 53 33.685 7.561 3.045 1.00 0.00 C ATOM 280 O SER A 53 34.873 7.621 3.297 1.00 0.00 O ATOM 281 CB SER A 53 32.820 5.686 1.640 1.00 0.00 C ATOM 282 OG SER A 53 33.361 4.368 1.557 1.00 0.00 O ATOM 0 H SER A 53 30.828 5.886 3.118 1.00 0.00 H new ATOM 0 HA SER A 53 33.497 5.520 3.721 1.00 0.00 H new ATOM 0 HB2 SER A 53 31.774 5.680 1.332 1.00 0.00 H new ATOM 0 HB3 SER A 53 33.350 6.350 0.957 1.00 0.00 H new ATOM 0 HG SER A 53 34.340 4.415 1.571 1.00 0.00 H new ATOM 288 N GLY A 54 32.967 8.624 2.732 1.00 0.00 N ATOM 289 CA GLY A 54 33.559 10.006 2.658 1.00 0.00 C ATOM 290 C GLY A 54 34.330 10.349 3.945 1.00 0.00 C ATOM 291 O GLY A 54 35.405 10.926 3.880 1.00 0.00 O ATOM 0 H GLY A 54 31.970 8.588 2.520 1.00 0.00 H new ATOM 0 HA2 GLY A 54 34.229 10.072 1.801 1.00 0.00 H new ATOM 0 HA3 GLY A 54 32.766 10.737 2.500 1.00 0.00 H new ATOM 295 N ASN A 55 33.789 10.005 5.105 1.00 0.00 N ATOM 296 CA ASN A 55 34.482 10.317 6.404 1.00 0.00 C ATOM 297 C ASN A 55 35.211 9.079 6.965 1.00 0.00 C ATOM 298 O ASN A 55 36.258 9.227 7.579 1.00 0.00 O ATOM 299 CB ASN A 55 33.452 10.816 7.422 1.00 0.00 C ATOM 300 CG ASN A 55 34.163 11.381 8.641 1.00 0.00 C ATOM 301 OD1 ASN A 55 34.852 12.375 8.558 1.00 0.00 O ATOM 302 ND2 ASN A 55 34.024 10.781 9.784 1.00 0.00 N ATOM 0 H ASN A 55 32.896 9.521 5.202 1.00 0.00 H new ATOM 0 HA ASN A 55 35.228 11.090 6.217 1.00 0.00 H new ATOM 0 HB2 ASN A 55 32.822 11.582 6.970 1.00 0.00 H new ATOM 0 HB3 ASN A 55 32.796 9.998 7.719 1.00 0.00 H new ATOM 0 HD21 ASN A 55 34.495 11.146 10.612 1.00 0.00 H new ATOM 0 HD22 ASN A 55 33.444 9.945 9.854 1.00 0.00 H new ATOM 309 N GLU A 56 34.688 7.870 6.764 1.00 0.00 N ATOM 310 CA GLU A 56 35.386 6.642 7.287 1.00 0.00 C ATOM 311 C GLU A 56 36.612 6.358 6.384 1.00 0.00 C ATOM 312 O GLU A 56 36.574 5.500 5.503 1.00 0.00 O ATOM 313 CB GLU A 56 34.408 5.443 7.310 1.00 0.00 C ATOM 314 CG GLU A 56 34.043 5.098 8.769 1.00 0.00 C ATOM 315 CD GLU A 56 35.111 4.182 9.388 1.00 0.00 C ATOM 316 OE1 GLU A 56 36.237 4.631 9.546 1.00 0.00 O ATOM 317 OE2 GLU A 56 34.780 3.049 9.707 1.00 0.00 O ATOM 0 H GLU A 56 33.817 7.691 6.265 1.00 0.00 H new ATOM 0 HA GLU A 56 35.726 6.802 8.310 1.00 0.00 H new ATOM 0 HB2 GLU A 56 33.507 5.686 6.747 1.00 0.00 H new ATOM 0 HB3 GLU A 56 34.864 4.580 6.825 1.00 0.00 H new ATOM 0 HG2 GLU A 56 33.956 6.013 9.355 1.00 0.00 H new ATOM 0 HG3 GLU A 56 33.071 4.606 8.800 1.00 0.00 H new ATOM 324 N SER A 57 37.690 7.115 6.606 1.00 0.00 N ATOM 325 CA SER A 57 38.968 6.997 5.820 1.00 0.00 C ATOM 326 C SER A 57 38.800 7.571 4.401 1.00 0.00 C ATOM 327 O SER A 57 39.455 8.541 4.057 1.00 0.00 O ATOM 328 CB SER A 57 39.443 5.543 5.799 1.00 0.00 C ATOM 329 OG SER A 57 40.679 5.453 5.091 1.00 0.00 O ATOM 0 H SER A 57 37.724 7.833 7.330 1.00 0.00 H new ATOM 0 HA SER A 57 39.739 7.591 6.311 1.00 0.00 H new ATOM 0 HB2 SER A 57 39.568 5.176 6.818 1.00 0.00 H new ATOM 0 HB3 SER A 57 38.693 4.912 5.323 1.00 0.00 H new ATOM 0 HG SER A 57 41.139 4.624 5.340 1.00 0.00 H new ATOM 335 N GLU A 58 37.929 6.986 3.601 1.00 0.00 N ATOM 336 CA GLU A 58 37.653 7.457 2.182 1.00 0.00 C ATOM 337 C GLU A 58 38.806 7.049 1.243 1.00 0.00 C ATOM 338 O GLU A 58 39.958 7.365 1.487 1.00 0.00 O ATOM 339 CB GLU A 58 37.437 8.989 2.137 1.00 0.00 C ATOM 340 CG GLU A 58 36.412 9.352 1.052 1.00 0.00 C ATOM 341 CD GLU A 58 36.916 8.924 -0.329 1.00 0.00 C ATOM 342 OE1 GLU A 58 37.869 9.519 -0.802 1.00 0.00 O ATOM 343 OE2 GLU A 58 36.333 8.008 -0.890 1.00 0.00 O ATOM 0 H GLU A 58 37.377 6.174 3.877 1.00 0.00 H new ATOM 0 HA GLU A 58 36.737 6.975 1.840 1.00 0.00 H new ATOM 0 HB2 GLU A 58 37.090 9.343 3.108 1.00 0.00 H new ATOM 0 HB3 GLU A 58 38.383 9.491 1.935 1.00 0.00 H new ATOM 0 HG2 GLU A 58 35.461 8.865 1.265 1.00 0.00 H new ATOM 0 HG3 GLU A 58 36.229 10.426 1.062 1.00 0.00 H new ATOM 350 N GLY A 59 38.493 6.329 0.169 1.00 0.00 N ATOM 351 CA GLY A 59 39.548 5.868 -0.809 1.00 0.00 C ATOM 352 C GLY A 59 40.139 4.520 -0.380 1.00 0.00 C ATOM 353 O GLY A 59 40.403 3.677 -1.220 1.00 0.00 O ATOM 0 H GLY A 59 37.543 6.042 -0.068 1.00 0.00 H new ATOM 0 HA2 GLY A 59 39.113 5.779 -1.804 1.00 0.00 H new ATOM 0 HA3 GLY A 59 40.341 6.613 -0.873 1.00 0.00 H new ATOM 357 N ASP A 60 40.325 4.300 0.917 1.00 0.00 N ATOM 358 CA ASP A 60 40.867 2.994 1.431 1.00 0.00 C ATOM 359 C ASP A 60 40.018 1.817 0.914 1.00 0.00 C ATOM 360 O ASP A 60 40.540 0.764 0.621 1.00 0.00 O ATOM 361 CB ASP A 60 40.856 3.011 2.982 1.00 0.00 C ATOM 362 CG ASP A 60 39.415 3.146 3.535 1.00 0.00 C ATOM 363 OD1 ASP A 60 38.759 4.137 3.235 1.00 0.00 O ATOM 364 OD2 ASP A 60 38.994 2.249 4.243 1.00 0.00 O ATOM 0 H ASP A 60 40.119 4.985 1.645 1.00 0.00 H new ATOM 0 HA ASP A 60 41.888 2.866 1.072 1.00 0.00 H new ATOM 0 HB2 ASP A 60 41.308 2.095 3.361 1.00 0.00 H new ATOM 0 HB3 ASP A 60 41.465 3.840 3.343 1.00 0.00 H new ATOM 369 N GLN A 61 38.723 2.020 0.796 1.00 0.00 N ATOM 370 CA GLN A 61 37.799 0.962 0.300 1.00 0.00 C ATOM 371 C GLN A 61 38.094 0.612 -1.173 1.00 0.00 C ATOM 372 O GLN A 61 37.889 -0.518 -1.583 1.00 0.00 O ATOM 373 CB GLN A 61 36.373 1.492 0.432 1.00 0.00 C ATOM 374 CG GLN A 61 35.959 1.473 1.915 1.00 0.00 C ATOM 375 CD GLN A 61 36.070 2.870 2.567 1.00 0.00 C ATOM 376 OE1 GLN A 61 36.099 3.885 1.893 1.00 0.00 O ATOM 377 NE2 GLN A 61 36.117 2.970 3.870 1.00 0.00 N ATOM 0 H GLN A 61 38.264 2.900 1.031 1.00 0.00 H new ATOM 0 HA GLN A 61 37.933 0.053 0.886 1.00 0.00 H new ATOM 0 HB2 GLN A 61 36.312 2.507 0.038 1.00 0.00 H new ATOM 0 HB3 GLN A 61 35.689 0.880 -0.156 1.00 0.00 H new ATOM 0 HG2 GLN A 61 34.933 1.114 2.000 1.00 0.00 H new ATOM 0 HG3 GLN A 61 36.589 0.769 2.458 1.00 0.00 H new ATOM 0 HE21 GLN A 61 36.094 2.129 4.447 1.00 0.00 H new ATOM 0 HE22 GLN A 61 36.177 3.889 4.309 1.00 0.00 H new ATOM 386 N GLU A 62 38.556 1.566 -1.970 1.00 0.00 N ATOM 387 CA GLU A 62 38.853 1.293 -3.420 1.00 0.00 C ATOM 388 C GLU A 62 40.346 1.005 -3.641 1.00 0.00 C ATOM 389 O GLU A 62 40.686 0.105 -4.394 1.00 0.00 O ATOM 390 CB GLU A 62 38.408 2.484 -4.320 1.00 0.00 C ATOM 391 CG GLU A 62 39.013 3.835 -3.878 1.00 0.00 C ATOM 392 CD GLU A 62 38.268 5.001 -4.557 1.00 0.00 C ATOM 393 OE1 GLU A 62 38.323 5.105 -5.777 1.00 0.00 O ATOM 394 OE2 GLU A 62 37.657 5.776 -3.837 1.00 0.00 O ATOM 0 H GLU A 62 38.739 2.524 -1.671 1.00 0.00 H new ATOM 0 HA GLU A 62 38.283 0.408 -3.702 1.00 0.00 H new ATOM 0 HB2 GLU A 62 38.699 2.282 -5.351 1.00 0.00 H new ATOM 0 HB3 GLU A 62 37.321 2.557 -4.305 1.00 0.00 H new ATOM 0 HG2 GLU A 62 38.947 3.934 -2.794 1.00 0.00 H new ATOM 0 HG3 GLU A 62 40.071 3.870 -4.137 1.00 0.00 H new ATOM 401 N GLU A 63 41.243 1.756 -3.018 1.00 0.00 N ATOM 402 CA GLU A 63 42.712 1.517 -3.234 1.00 0.00 C ATOM 403 C GLU A 63 43.265 0.385 -2.328 1.00 0.00 C ATOM 404 O GLU A 63 44.260 -0.226 -2.682 1.00 0.00 O ATOM 405 CB GLU A 63 43.481 2.830 -2.993 1.00 0.00 C ATOM 406 CG GLU A 63 44.206 3.263 -4.285 1.00 0.00 C ATOM 407 CD GLU A 63 43.189 3.527 -5.409 1.00 0.00 C ATOM 408 OE1 GLU A 63 42.401 4.450 -5.276 1.00 0.00 O ATOM 409 OE2 GLU A 63 43.210 2.797 -6.388 1.00 0.00 O ATOM 0 H GLU A 63 41.018 2.516 -2.376 1.00 0.00 H new ATOM 0 HA GLU A 63 42.853 1.189 -4.264 1.00 0.00 H new ATOM 0 HB2 GLU A 63 42.791 3.611 -2.674 1.00 0.00 H new ATOM 0 HB3 GLU A 63 44.204 2.695 -2.188 1.00 0.00 H new ATOM 0 HG2 GLU A 63 44.791 4.163 -4.097 1.00 0.00 H new ATOM 0 HG3 GLU A 63 44.906 2.487 -4.594 1.00 0.00 H new ATOM 416 N LEU A 64 42.652 0.094 -1.179 1.00 0.00 N ATOM 417 CA LEU A 64 43.179 -1.002 -0.290 1.00 0.00 C ATOM 418 C LEU A 64 42.117 -2.114 -0.092 1.00 0.00 C ATOM 419 O LEU A 64 42.299 -3.206 -0.602 1.00 0.00 O ATOM 420 CB LEU A 64 43.619 -0.410 1.068 1.00 0.00 C ATOM 421 CG LEU A 64 44.804 0.549 0.870 1.00 0.00 C ATOM 422 CD1 LEU A 64 45.194 1.165 2.216 1.00 0.00 C ATOM 423 CD2 LEU A 64 46.012 -0.208 0.301 1.00 0.00 C ATOM 0 H LEU A 64 41.819 0.569 -0.831 1.00 0.00 H new ATOM 0 HA LEU A 64 44.045 -1.456 -0.771 1.00 0.00 H new ATOM 0 HB2 LEU A 64 42.786 0.120 1.529 1.00 0.00 H new ATOM 0 HB3 LEU A 64 43.901 -1.213 1.749 1.00 0.00 H new ATOM 0 HG LEU A 64 44.507 1.332 0.172 1.00 0.00 H new ATOM 0 HD11 LEU A 64 46.034 1.845 2.075 1.00 0.00 H new ATOM 0 HD12 LEU A 64 44.346 1.716 2.624 1.00 0.00 H new ATOM 0 HD13 LEU A 64 45.480 0.374 2.909 1.00 0.00 H new ATOM 0 HD21 LEU A 64 46.844 0.483 0.166 1.00 0.00 H new ATOM 0 HD22 LEU A 64 46.305 -0.998 0.993 1.00 0.00 H new ATOM 0 HD23 LEU A 64 45.746 -0.648 -0.660 1.00 0.00 H new ATOM 435 N SER A 65 41.017 -1.831 0.617 1.00 0.00 N ATOM 436 CA SER A 65 39.905 -2.820 0.865 1.00 0.00 C ATOM 437 C SER A 65 40.368 -4.025 1.727 1.00 0.00 C ATOM 438 O SER A 65 39.793 -4.277 2.774 1.00 0.00 O ATOM 439 CB SER A 65 39.339 -3.278 -0.482 1.00 0.00 C ATOM 440 OG SER A 65 38.515 -4.435 -0.310 1.00 0.00 O ATOM 0 H SER A 65 40.852 -0.919 1.043 1.00 0.00 H new ATOM 0 HA SER A 65 39.122 -2.326 1.440 1.00 0.00 H new ATOM 0 HB2 SER A 65 38.757 -2.473 -0.932 1.00 0.00 H new ATOM 0 HB3 SER A 65 40.155 -3.504 -1.169 1.00 0.00 H new ATOM 0 HG SER A 65 37.617 -4.159 -0.030 1.00 0.00 H new ATOM 446 N ALA A 66 41.370 -4.774 1.292 1.00 0.00 N ATOM 447 CA ALA A 66 41.850 -5.970 2.072 1.00 0.00 C ATOM 448 C ALA A 66 42.482 -5.553 3.403 1.00 0.00 C ATOM 449 O ALA A 66 42.082 -6.030 4.452 1.00 0.00 O ATOM 450 CB ALA A 66 42.878 -6.748 1.241 1.00 0.00 C ATOM 0 H ALA A 66 41.877 -4.603 0.423 1.00 0.00 H new ATOM 0 HA ALA A 66 40.987 -6.601 2.287 1.00 0.00 H new ATOM 0 HB1 ALA A 66 43.224 -7.613 1.807 1.00 0.00 H new ATOM 0 HB2 ALA A 66 42.416 -7.083 0.312 1.00 0.00 H new ATOM 0 HB3 ALA A 66 43.725 -6.102 1.012 1.00 0.00 H new ATOM 456 N LEU A 67 43.468 -4.685 3.357 1.00 0.00 N ATOM 457 CA LEU A 67 44.168 -4.223 4.619 1.00 0.00 C ATOM 458 C LEU A 67 43.174 -3.474 5.500 1.00 0.00 C ATOM 459 O LEU A 67 42.977 -3.808 6.658 1.00 0.00 O ATOM 460 CB LEU A 67 45.370 -3.282 4.321 1.00 0.00 C ATOM 461 CG LEU A 67 46.023 -3.580 2.963 1.00 0.00 C ATOM 462 CD1 LEU A 67 47.214 -2.655 2.761 1.00 0.00 C ATOM 463 CD2 LEU A 67 46.496 -5.039 2.909 1.00 0.00 C ATOM 0 H LEU A 67 43.826 -4.270 2.497 1.00 0.00 H new ATOM 0 HA LEU A 67 44.551 -5.112 5.121 1.00 0.00 H new ATOM 0 HB2 LEU A 67 45.030 -2.246 4.339 1.00 0.00 H new ATOM 0 HB3 LEU A 67 46.115 -3.387 5.110 1.00 0.00 H new ATOM 0 HG LEU A 67 45.289 -3.416 2.174 1.00 0.00 H new ATOM 0 HD11 LEU A 67 47.679 -2.865 1.798 1.00 0.00 H new ATOM 0 HD12 LEU A 67 46.878 -1.618 2.783 1.00 0.00 H new ATOM 0 HD13 LEU A 67 47.940 -2.818 3.557 1.00 0.00 H new ATOM 0 HD21 LEU A 67 46.957 -5.237 1.941 1.00 0.00 H new ATOM 0 HD22 LEU A 67 47.225 -5.215 3.700 1.00 0.00 H new ATOM 0 HD23 LEU A 67 45.643 -5.703 3.047 1.00 0.00 H new ATOM 475 N VAL A 68 42.534 -2.484 4.937 1.00 0.00 N ATOM 476 CA VAL A 68 41.508 -1.679 5.689 1.00 0.00 C ATOM 477 C VAL A 68 40.131 -2.337 5.450 1.00 0.00 C ATOM 478 O VAL A 68 39.211 -1.735 4.909 1.00 0.00 O ATOM 479 CB VAL A 68 41.515 -0.210 5.203 1.00 0.00 C ATOM 480 CG1 VAL A 68 40.660 0.638 6.148 1.00 0.00 C ATOM 481 CG2 VAL A 68 42.949 0.347 5.197 1.00 0.00 C ATOM 0 H VAL A 68 42.677 -2.189 3.971 1.00 0.00 H new ATOM 0 HA VAL A 68 41.734 -1.667 6.755 1.00 0.00 H new ATOM 0 HB VAL A 68 41.112 -0.174 4.191 1.00 0.00 H new ATOM 0 HG11 VAL A 68 40.662 1.674 5.809 1.00 0.00 H new ATOM 0 HG12 VAL A 68 39.638 0.260 6.152 1.00 0.00 H new ATOM 0 HG13 VAL A 68 41.071 0.585 7.156 1.00 0.00 H new ATOM 0 HG21 VAL A 68 42.936 1.381 4.853 1.00 0.00 H new ATOM 0 HG22 VAL A 68 43.360 0.306 6.206 1.00 0.00 H new ATOM 0 HG23 VAL A 68 43.569 -0.250 4.528 1.00 0.00 H new ATOM 491 N GLU A 69 40.015 -3.599 5.825 1.00 0.00 N ATOM 492 CA GLU A 69 38.738 -4.372 5.607 1.00 0.00 C ATOM 493 C GLU A 69 37.764 -4.270 6.788 1.00 0.00 C ATOM 494 O GLU A 69 36.564 -4.217 6.571 1.00 0.00 O ATOM 495 CB GLU A 69 39.061 -5.860 5.331 1.00 0.00 C ATOM 496 CG GLU A 69 39.804 -6.510 6.518 1.00 0.00 C ATOM 497 CD GLU A 69 39.403 -7.981 6.639 1.00 0.00 C ATOM 498 OE1 GLU A 69 39.973 -8.791 5.928 1.00 0.00 O ATOM 499 OE2 GLU A 69 38.535 -8.271 7.446 1.00 0.00 O ATOM 0 H GLU A 69 40.759 -4.131 6.277 1.00 0.00 H new ATOM 0 HA GLU A 69 38.245 -3.923 4.744 1.00 0.00 H new ATOM 0 HB2 GLU A 69 38.136 -6.404 5.138 1.00 0.00 H new ATOM 0 HB3 GLU A 69 39.671 -5.940 4.431 1.00 0.00 H new ATOM 0 HG2 GLU A 69 40.881 -6.428 6.373 1.00 0.00 H new ATOM 0 HG3 GLU A 69 39.566 -5.982 7.441 1.00 0.00 H new ATOM 506 N ARG A 70 38.253 -4.260 8.013 1.00 0.00 N ATOM 507 CA ARG A 70 37.366 -4.186 9.232 1.00 0.00 C ATOM 508 C ARG A 70 36.244 -5.281 9.168 1.00 0.00 C ATOM 509 O ARG A 70 35.110 -5.056 9.564 1.00 0.00 O ATOM 510 CB ARG A 70 36.788 -2.767 9.272 1.00 0.00 C ATOM 511 CG ARG A 70 36.051 -2.508 10.592 1.00 0.00 C ATOM 512 CD ARG A 70 35.784 -1.006 10.732 1.00 0.00 C ATOM 513 NE ARG A 70 34.585 -0.629 9.924 1.00 0.00 N ATOM 514 CZ ARG A 70 33.468 -0.290 10.506 1.00 0.00 C ATOM 515 NH1 ARG A 70 33.315 0.928 10.944 1.00 0.00 N ATOM 516 NH2 ARG A 70 32.491 -1.154 10.580 1.00 0.00 N ATOM 0 H ARG A 70 39.250 -4.301 8.224 1.00 0.00 H new ATOM 0 HA ARG A 70 37.926 -4.385 10.145 1.00 0.00 H new ATOM 0 HB2 ARG A 70 37.591 -2.040 9.152 1.00 0.00 H new ATOM 0 HB3 ARG A 70 36.103 -2.626 8.436 1.00 0.00 H new ATOM 0 HG2 ARG A 70 35.111 -3.060 10.612 1.00 0.00 H new ATOM 0 HG3 ARG A 70 36.648 -2.863 11.432 1.00 0.00 H new ATOM 0 HD2 ARG A 70 35.623 -0.752 11.780 1.00 0.00 H new ATOM 0 HD3 ARG A 70 36.653 -0.440 10.397 1.00 0.00 H new ATOM 0 HE ARG A 70 34.641 -0.637 8.906 1.00 0.00 H new ATOM 0 HH11 ARG A 70 34.066 1.609 10.831 1.00 0.00 H new ATOM 0 HH12 ARG A 70 32.444 1.200 11.400 1.00 0.00 H new ATOM 0 HH21 ARG A 70 32.604 -2.087 10.184 1.00 0.00 H new ATOM 0 HH22 ARG A 70 31.615 -0.895 11.034 1.00 0.00 H new ATOM 530 N GLY A 71 36.572 -6.467 8.655 1.00 0.00 N ATOM 531 CA GLY A 71 35.565 -7.582 8.535 1.00 0.00 C ATOM 532 C GLY A 71 34.472 -7.242 7.497 1.00 0.00 C ATOM 533 O GLY A 71 33.358 -7.714 7.620 1.00 0.00 O ATOM 0 H GLY A 71 37.504 -6.702 8.314 1.00 0.00 H new ATOM 0 HA2 GLY A 71 36.071 -8.503 8.245 1.00 0.00 H new ATOM 0 HA3 GLY A 71 35.104 -7.764 9.506 1.00 0.00 H new ATOM 537 N HIS A 72 34.780 -6.430 6.487 1.00 0.00 N ATOM 538 CA HIS A 72 33.753 -6.045 5.440 1.00 0.00 C ATOM 539 C HIS A 72 34.412 -5.728 4.077 1.00 0.00 C ATOM 540 O HIS A 72 33.892 -6.135 3.051 1.00 0.00 O ATOM 541 CB HIS A 72 32.990 -4.817 5.920 1.00 0.00 C ATOM 542 CG HIS A 72 31.821 -5.253 6.746 1.00 0.00 C ATOM 543 ND1 HIS A 72 31.374 -4.539 7.842 1.00 0.00 N ATOM 544 CD2 HIS A 72 30.998 -6.334 6.633 1.00 0.00 C ATOM 545 CE1 HIS A 72 30.314 -5.200 8.348 1.00 0.00 C ATOM 546 NE2 HIS A 72 30.041 -6.306 7.644 1.00 0.00 N ATOM 0 H HIS A 72 35.703 -6.018 6.346 1.00 0.00 H new ATOM 0 HA HIS A 72 33.080 -6.891 5.301 1.00 0.00 H new ATOM 0 HB2 HIS A 72 33.645 -4.174 6.507 1.00 0.00 H new ATOM 0 HB3 HIS A 72 32.649 -4.230 5.067 1.00 0.00 H new ATOM 0 HD1 HIS A 72 31.773 -3.672 8.202 1.00 0.00 H new ATOM 0 HD2 HIS A 72 31.077 -7.098 5.873 1.00 0.00 H new ATOM 0 HE1 HIS A 72 29.754 -4.878 9.214 1.00 0.00 H new ATOM 554 N LEU A 73 35.536 -5.008 4.084 1.00 0.00 N ATOM 555 CA LEU A 73 36.313 -4.636 2.837 1.00 0.00 C ATOM 556 C LEU A 73 35.423 -4.134 1.665 1.00 0.00 C ATOM 557 O LEU A 73 35.737 -4.388 0.504 1.00 0.00 O ATOM 558 CB LEU A 73 37.179 -5.855 2.406 1.00 0.00 C ATOM 559 CG LEU A 73 36.315 -7.015 1.864 1.00 0.00 C ATOM 560 CD1 LEU A 73 37.067 -7.732 0.741 1.00 0.00 C ATOM 561 CD2 LEU A 73 36.012 -8.022 2.993 1.00 0.00 C ATOM 0 H LEU A 73 35.957 -4.652 4.942 1.00 0.00 H new ATOM 0 HA LEU A 73 36.949 -3.787 3.087 1.00 0.00 H new ATOM 0 HB2 LEU A 73 37.889 -5.543 1.640 1.00 0.00 H new ATOM 0 HB3 LEU A 73 37.762 -6.205 3.258 1.00 0.00 H new ATOM 0 HG LEU A 73 35.378 -6.609 1.482 1.00 0.00 H new ATOM 0 HD11 LEU A 73 36.457 -8.550 0.359 1.00 0.00 H new ATOM 0 HD12 LEU A 73 37.275 -7.028 -0.065 1.00 0.00 H new ATOM 0 HD13 LEU A 73 38.006 -8.129 1.127 1.00 0.00 H new ATOM 0 HD21 LEU A 73 35.402 -8.836 2.601 1.00 0.00 H new ATOM 0 HD22 LEU A 73 36.947 -8.424 3.382 1.00 0.00 H new ATOM 0 HD23 LEU A 73 35.472 -7.518 3.795 1.00 0.00 H new ATOM 573 N ALA A 74 34.335 -3.407 1.946 1.00 0.00 N ATOM 574 CA ALA A 74 33.442 -2.895 0.841 1.00 0.00 C ATOM 575 C ALA A 74 32.360 -1.903 1.372 1.00 0.00 C ATOM 576 O ALA A 74 32.300 -1.648 2.569 1.00 0.00 O ATOM 577 CB ALA A 74 32.763 -4.113 0.226 1.00 0.00 C ATOM 0 H ALA A 74 34.038 -3.154 2.889 1.00 0.00 H new ATOM 0 HA ALA A 74 34.039 -2.347 0.112 1.00 0.00 H new ATOM 0 HB1 ALA A 74 32.104 -3.793 -0.581 1.00 0.00 H new ATOM 0 HB2 ALA A 74 33.520 -4.790 -0.170 1.00 0.00 H new ATOM 0 HB3 ALA A 74 32.179 -4.628 0.989 1.00 0.00 H new ATOM 583 N PRO A 75 31.528 -1.388 0.444 1.00 0.00 N ATOM 584 CA PRO A 75 30.434 -0.429 0.845 1.00 0.00 C ATOM 585 C PRO A 75 29.552 -0.924 1.977 1.00 0.00 C ATOM 586 O PRO A 75 29.120 -0.129 2.793 1.00 0.00 O ATOM 587 CB PRO A 75 29.611 -0.214 -0.424 1.00 0.00 C ATOM 588 CG PRO A 75 29.940 -1.394 -1.328 1.00 0.00 C ATOM 589 CD PRO A 75 31.397 -1.705 -1.004 1.00 0.00 C ATOM 0 HA PRO A 75 30.875 0.488 1.237 1.00 0.00 H new ATOM 0 HB2 PRO A 75 28.545 -0.178 -0.199 1.00 0.00 H new ATOM 0 HB3 PRO A 75 29.868 0.731 -0.903 1.00 0.00 H new ATOM 0 HG2 PRO A 75 29.294 -2.247 -1.123 1.00 0.00 H new ATOM 0 HG3 PRO A 75 29.809 -1.141 -2.380 1.00 0.00 H new ATOM 0 HD2 PRO A 75 31.635 -2.749 -1.206 1.00 0.00 H new ATOM 0 HD3 PRO A 75 32.076 -1.101 -1.606 1.00 0.00 H new ATOM 597 N TRP A 76 29.291 -2.210 2.048 1.00 0.00 N ATOM 598 CA TRP A 76 28.428 -2.758 3.179 1.00 0.00 C ATOM 599 C TRP A 76 29.038 -2.366 4.555 1.00 0.00 C ATOM 600 O TRP A 76 28.307 -2.193 5.519 1.00 0.00 O ATOM 601 CB TRP A 76 28.183 -4.287 3.096 1.00 0.00 C ATOM 602 CG TRP A 76 29.339 -5.057 2.537 1.00 0.00 C ATOM 603 CD1 TRP A 76 30.355 -5.586 3.251 1.00 0.00 C ATOM 604 CD2 TRP A 76 29.573 -5.419 1.155 1.00 0.00 C ATOM 605 NE1 TRP A 76 31.206 -6.252 2.383 1.00 0.00 N ATOM 606 CE2 TRP A 76 30.760 -6.178 1.076 1.00 0.00 C ATOM 607 CE3 TRP A 76 28.869 -5.153 -0.025 1.00 0.00 C ATOM 608 CZ2 TRP A 76 31.230 -6.667 -0.146 1.00 0.00 C ATOM 609 CZ3 TRP A 76 29.335 -5.637 -1.254 1.00 0.00 C ATOM 610 CH2 TRP A 76 30.513 -6.397 -1.317 1.00 0.00 C ATOM 0 H TRP A 76 29.629 -2.908 1.385 1.00 0.00 H new ATOM 0 HA TRP A 76 27.446 -2.298 3.069 1.00 0.00 H new ATOM 0 HB2 TRP A 76 27.957 -4.663 4.094 1.00 0.00 H new ATOM 0 HB3 TRP A 76 27.304 -4.471 2.479 1.00 0.00 H new ATOM 0 HD1 TRP A 76 30.483 -5.504 4.320 1.00 0.00 H new ATOM 0 HE1 TRP A 76 32.056 -6.737 2.672 1.00 0.00 H new ATOM 0 HE3 TRP A 76 27.960 -4.571 0.012 1.00 0.00 H new ATOM 0 HZ2 TRP A 76 32.139 -7.249 -0.186 1.00 0.00 H new ATOM 0 HZ3 TRP A 76 28.784 -5.424 -2.158 1.00 0.00 H new ATOM 0 HH2 TRP A 76 30.865 -6.772 -2.266 1.00 0.00 H new ATOM 621 N ASP A 77 30.351 -2.135 4.615 1.00 0.00 N ATOM 622 CA ASP A 77 30.995 -1.642 5.877 1.00 0.00 C ATOM 623 C ASP A 77 30.477 -0.209 6.114 1.00 0.00 C ATOM 624 O ASP A 77 29.994 0.107 7.187 1.00 0.00 O ATOM 625 CB ASP A 77 32.523 -1.609 5.703 1.00 0.00 C ATOM 626 CG ASP A 77 33.214 -1.410 7.058 1.00 0.00 C ATOM 627 OD1 ASP A 77 33.050 -2.252 7.937 1.00 0.00 O ATOM 628 OD2 ASP A 77 33.912 -0.419 7.198 1.00 0.00 O ATOM 0 H ASP A 77 30.994 -2.271 3.835 1.00 0.00 H new ATOM 0 HA ASP A 77 30.756 -2.294 6.717 1.00 0.00 H new ATOM 0 HB2 ASP A 77 32.863 -2.539 5.248 1.00 0.00 H new ATOM 0 HB3 ASP A 77 32.800 -0.802 5.025 1.00 0.00 H new ATOM 633 N VAL A 78 30.539 0.634 5.085 1.00 0.00 N ATOM 634 CA VAL A 78 30.024 2.029 5.156 1.00 0.00 C ATOM 635 C VAL A 78 28.535 2.021 5.594 1.00 0.00 C ATOM 636 O VAL A 78 28.121 2.886 6.353 1.00 0.00 O ATOM 637 CB VAL A 78 30.237 2.639 3.751 1.00 0.00 C ATOM 638 CG1 VAL A 78 29.157 3.660 3.379 1.00 0.00 C ATOM 639 CG2 VAL A 78 31.610 3.299 3.745 1.00 0.00 C ATOM 0 H VAL A 78 30.941 0.387 4.180 1.00 0.00 H new ATOM 0 HA VAL A 78 30.548 2.632 5.898 1.00 0.00 H new ATOM 0 HB VAL A 78 30.171 1.846 3.006 1.00 0.00 H new ATOM 0 HG11 VAL A 78 29.357 4.055 2.383 1.00 0.00 H new ATOM 0 HG12 VAL A 78 28.180 3.176 3.388 1.00 0.00 H new ATOM 0 HG13 VAL A 78 29.164 4.476 4.101 1.00 0.00 H new ATOM 0 HG21 VAL A 78 31.796 3.742 2.767 1.00 0.00 H new ATOM 0 HG22 VAL A 78 31.643 4.077 4.508 1.00 0.00 H new ATOM 0 HG23 VAL A 78 32.374 2.551 3.956 1.00 0.00 H new ATOM 649 N ASP A 79 27.749 1.041 5.142 1.00 0.00 N ATOM 650 CA ASP A 79 26.297 0.950 5.554 1.00 0.00 C ATOM 651 C ASP A 79 26.158 0.906 7.104 1.00 0.00 C ATOM 652 O ASP A 79 25.107 1.237 7.623 1.00 0.00 O ATOM 653 CB ASP A 79 25.672 -0.321 4.955 1.00 0.00 C ATOM 654 CG ASP A 79 25.295 -0.087 3.486 1.00 0.00 C ATOM 655 OD1 ASP A 79 26.192 0.035 2.665 1.00 0.00 O ATOM 656 OD2 ASP A 79 24.110 -0.044 3.200 1.00 0.00 O ATOM 0 H ASP A 79 28.058 0.305 4.507 1.00 0.00 H new ATOM 0 HA ASP A 79 25.780 1.835 5.183 1.00 0.00 H new ATOM 0 HB2 ASP A 79 26.375 -1.150 5.029 1.00 0.00 H new ATOM 0 HB3 ASP A 79 24.786 -0.602 5.525 1.00 0.00 H new ATOM 661 N ASP A 80 27.213 0.515 7.840 1.00 0.00 N ATOM 662 CA ASP A 80 27.187 0.456 9.361 1.00 0.00 C ATOM 663 C ASP A 80 26.543 1.730 9.963 1.00 0.00 C ATOM 664 O ASP A 80 25.778 1.650 10.911 1.00 0.00 O ATOM 665 CB ASP A 80 28.651 0.348 9.859 1.00 0.00 C ATOM 666 CG ASP A 80 28.764 -0.237 11.285 1.00 0.00 C ATOM 667 OD1 ASP A 80 27.897 0.017 12.110 1.00 0.00 O ATOM 668 OD2 ASP A 80 29.751 -0.919 11.529 1.00 0.00 O ATOM 0 H ASP A 80 28.104 0.231 7.433 1.00 0.00 H new ATOM 0 HA ASP A 80 26.594 -0.403 9.675 1.00 0.00 H new ATOM 0 HB2 ASP A 80 29.218 -0.278 9.170 1.00 0.00 H new ATOM 0 HB3 ASP A 80 29.109 1.337 9.841 1.00 0.00 H new ATOM 673 N LEU A 81 26.845 2.895 9.403 1.00 0.00 N ATOM 674 CA LEU A 81 26.262 4.184 9.922 1.00 0.00 C ATOM 675 C LEU A 81 25.914 5.117 8.745 1.00 0.00 C ATOM 676 O LEU A 81 26.792 5.399 7.941 1.00 0.00 O ATOM 677 CB LEU A 81 27.287 4.866 10.850 1.00 0.00 C ATOM 678 CG LEU A 81 26.583 5.661 11.967 1.00 0.00 C ATOM 679 CD1 LEU A 81 25.692 6.752 11.364 1.00 0.00 C ATOM 680 CD2 LEU A 81 25.727 4.721 12.826 1.00 0.00 C ATOM 681 OXT LEU A 81 24.767 5.532 8.667 1.00 0.00 O ATOM 0 H LEU A 81 27.473 3.003 8.606 1.00 0.00 H new ATOM 0 HA LEU A 81 25.350 3.972 10.480 1.00 0.00 H new ATOM 0 HB2 LEU A 81 27.940 4.113 11.292 1.00 0.00 H new ATOM 0 HB3 LEU A 81 27.921 5.535 10.268 1.00 0.00 H new ATOM 0 HG LEU A 81 27.346 6.126 12.591 1.00 0.00 H new ATOM 0 HD11 LEU A 81 25.201 7.305 12.165 1.00 0.00 H new ATOM 0 HD12 LEU A 81 26.302 7.435 10.773 1.00 0.00 H new ATOM 0 HD13 LEU A 81 24.938 6.294 10.725 1.00 0.00 H new ATOM 0 HD21 LEU A 81 25.234 5.294 13.612 1.00 0.00 H new ATOM 0 HD22 LEU A 81 24.974 4.241 12.201 1.00 0.00 H new ATOM 0 HD23 LEU A 81 26.363 3.959 13.277 1.00 0.00 H new TER 693 LEU A 81