USER MOD reduce.3.24.130724 H: found=0, std=0, add=315, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 316 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 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 LYS NZ :NH3+ -173:sc= 0.873 (180deg=0.844) USER MOD Single : A 19 GLN : amide:sc= 0.716 K(o=0.72,f=-0.63) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 33 ASN : amide:sc=-0.00599 K(o=-0.006,f=-1) USER MOD Single : A 35 SER OG : rot 180:sc= 0 USER MOD Single : A 38 GLN : amide:sc= 0.697 K(o=0.7,f=-4.1!) USER MOD Single : A 40 MET CE :methyl -167:sc= 0 (180deg=-0.152) USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 MET CE :methyl 148:sc= -0.611 (180deg=-1.34) USER MOD Single : A 45 ASN : amide:sc= -0.0145 K(o=-0.015,f=-1.3!) USER MOD Single : A 49 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 39 N THR A 13 0.907 5.707 -0.335 1.00 49.53 N ATOM 40 CA THR A 13 1.363 6.623 -1.373 1.00 50.07 C ATOM 41 C THR A 13 2.297 5.923 -2.352 1.00 50.51 C ATOM 42 O THR A 13 2.817 4.844 -2.066 1.00 49.49 O ATOM 43 CB THR A 13 2.086 7.843 -0.774 1.00 50.14 C ATOM 44 OG1 THR A 13 3.269 7.412 -0.087 1.00 49.34 O ATOM 45 CG2 THR A 13 1.177 8.575 0.201 1.00 49.73 C ATOM 0 HA THR A 13 0.474 6.964 -1.903 1.00 50.07 H new ATOM 0 HB THR A 13 2.355 8.521 -1.584 1.00 50.14 H new ATOM 0 HG1 THR A 13 3.729 8.190 0.292 1.00 49.34 H new ATOM 0 HG21 THR A 13 1.704 9.435 0.615 1.00 49.73 H new ATOM 0 HG22 THR A 13 0.282 8.915 -0.321 1.00 49.73 H new ATOM 0 HG23 THR A 13 0.892 7.901 1.009 1.00 49.73 H new ATOM 53 N LYS A 14 2.507 6.543 -3.509 1.00 49.53 N ATOM 54 CA LYS A 14 3.393 5.989 -4.526 1.00 50.07 C ATOM 55 C LYS A 14 4.820 5.869 -4.007 1.00 50.51 C ATOM 56 O LYS A 14 5.581 5.010 -4.451 1.00 49.49 O ATOM 57 CB LYS A 14 3.363 6.852 -5.789 1.00 49.82 C ATOM 58 CG LYS A 14 2.053 6.788 -6.563 1.00 49.82 C ATOM 59 CD LYS A 14 2.081 7.709 -7.774 1.00 49.82 C ATOM 60 CE LYS A 14 0.776 7.639 -8.553 1.00 50.21 C ATOM 61 NZ LYS A 14 0.765 8.581 -9.706 1.00 49.70 N ATOM 0 H LYS A 14 2.075 7.431 -3.766 1.00 49.53 H new ATOM 0 HA LYS A 14 3.035 4.989 -4.772 1.00 50.07 H new ATOM 0 HB2 LYS A 14 3.557 7.888 -5.511 1.00 49.82 H new ATOM 0 HB3 LYS A 14 4.175 6.541 -6.446 1.00 49.82 H new ATOM 0 HG2 LYS A 14 1.869 5.764 -6.887 1.00 49.82 H new ATOM 0 HG3 LYS A 14 1.228 7.069 -5.909 1.00 49.82 H new ATOM 0 HD2 LYS A 14 2.259 8.734 -7.450 1.00 49.82 H new ATOM 0 HD3 LYS A 14 2.911 7.432 -8.425 1.00 49.82 H new ATOM 0 HE2 LYS A 14 0.623 6.622 -8.914 1.00 50.21 H new ATOM 0 HE3 LYS A 14 -0.056 7.870 -7.888 1.00 50.21 H new ATOM 0 HZ1 LYS A 14 -0.141 8.502 -10.210 1.00 49.70 H new ATOM 0 HZ2 LYS A 14 0.885 9.554 -9.360 1.00 49.70 H new ATOM 0 HZ3 LYS A 14 1.543 8.345 -10.354 1.00 49.70 H new ATOM 75 N GLU A 15 5.177 6.736 -3.065 1.00 49.53 N ATOM 76 CA GLU A 15 6.524 6.749 -2.507 1.00 50.07 C ATOM 77 C GLU A 15 6.818 5.462 -1.749 1.00 50.51 C ATOM 78 O GLU A 15 7.964 5.014 -1.688 1.00 49.49 O ATOM 79 CB GLU A 15 6.709 7.957 -1.586 1.00 49.82 C ATOM 80 CG GLU A 15 6.668 9.302 -2.297 1.00 49.72 C ATOM 81 CD GLU A 15 7.709 9.381 -3.378 1.00 50.62 C ATOM 82 OE1 GLU A 15 8.844 9.068 -3.109 1.00 49.24 O ATOM 83 OE2 GLU A 15 7.350 9.643 -4.503 1.00 49.24 O ATOM 0 H GLU A 15 4.551 7.439 -2.672 1.00 49.53 H new ATOM 0 HA GLU A 15 7.228 6.824 -3.335 1.00 50.07 H new ATOM 0 HB2 GLU A 15 5.931 7.939 -0.823 1.00 49.82 H new ATOM 0 HB3 GLU A 15 7.664 7.862 -1.069 1.00 49.82 H new ATOM 0 HG2 GLU A 15 5.679 9.457 -2.729 1.00 49.72 H new ATOM 0 HG3 GLU A 15 6.829 10.102 -1.575 1.00 49.72 H new ATOM 90 N GLU A 16 5.778 4.869 -1.172 1.00 49.53 N ATOM 91 CA GLU A 16 5.920 3.617 -0.440 1.00 50.07 C ATOM 92 C GLU A 16 6.128 2.443 -1.389 1.00 50.51 C ATOM 93 O GLU A 16 6.891 1.523 -1.095 1.00 49.49 O ATOM 94 CB GLU A 16 4.691 3.368 0.439 1.00 49.82 C ATOM 95 CG GLU A 16 4.542 4.342 1.601 1.00 49.72 C ATOM 96 CD GLU A 16 3.347 4.005 2.447 1.00 50.62 C ATOM 97 OE1 GLU A 16 2.668 3.056 2.132 1.00 49.24 O ATOM 98 OE2 GLU A 16 3.174 4.624 3.470 1.00 49.24 O ATOM 0 H GLU A 16 4.827 5.236 -1.198 1.00 49.53 H new ATOM 0 HA GLU A 16 6.801 3.702 0.196 1.00 50.07 H new ATOM 0 HB2 GLU A 16 3.797 3.423 -0.183 1.00 49.82 H new ATOM 0 HB3 GLU A 16 4.742 2.354 0.835 1.00 49.82 H new ATOM 0 HG2 GLU A 16 5.443 4.319 2.215 1.00 49.72 H new ATOM 0 HG3 GLU A 16 4.443 5.357 1.217 1.00 49.72 H new ATOM 105 N ALA A 17 5.447 2.484 -2.528 1.00 49.53 N ATOM 106 CA ALA A 17 5.665 1.503 -3.586 1.00 50.07 C ATOM 107 C ALA A 17 7.064 1.631 -4.176 1.00 50.51 C ATOM 108 O ALA A 17 7.694 0.633 -4.525 1.00 49.49 O ATOM 109 CB ALA A 17 4.611 1.655 -4.674 1.00 49.73 C ATOM 0 H ALA A 17 4.739 3.186 -2.743 1.00 49.53 H new ATOM 0 HA ALA A 17 5.576 0.509 -3.148 1.00 50.07 H new ATOM 0 HB1 ALA A 17 4.787 0.917 -5.456 1.00 49.73 H new ATOM 0 HB2 ALA A 17 3.621 1.501 -4.245 1.00 49.73 H new ATOM 0 HB3 ALA A 17 4.670 2.656 -5.100 1.00 49.73 H new ATOM 115 N LYS A 18 7.544 2.865 -4.283 1.00 49.53 N ATOM 116 CA LYS A 18 8.899 3.121 -4.758 1.00 50.07 C ATOM 117 C LYS A 18 9.935 2.530 -3.812 1.00 50.51 C ATOM 118 O LYS A 18 10.930 1.949 -4.248 1.00 49.49 O ATOM 119 CB LYS A 18 9.134 4.623 -4.923 1.00 49.82 C ATOM 120 CG LYS A 18 8.379 5.255 -6.085 1.00 49.82 C ATOM 121 CD LYS A 18 8.614 6.756 -6.147 1.00 49.82 C ATOM 122 CE LYS A 18 7.762 7.406 -7.227 1.00 50.21 C ATOM 123 NZ LYS A 18 7.929 8.885 -7.253 1.00 49.70 N ATOM 0 H LYS A 18 7.015 3.704 -4.047 1.00 49.53 H new ATOM 0 HA LYS A 18 9.009 2.637 -5.729 1.00 50.07 H new ATOM 0 HB2 LYS A 18 8.845 5.127 -4.001 1.00 49.82 H new ATOM 0 HB3 LYS A 18 10.201 4.798 -5.061 1.00 49.82 H new ATOM 0 HG2 LYS A 18 8.698 4.796 -7.021 1.00 49.82 H new ATOM 0 HG3 LYS A 18 7.313 5.056 -5.979 1.00 49.82 H new ATOM 0 HD2 LYS A 18 8.382 7.203 -5.180 1.00 49.82 H new ATOM 0 HD3 LYS A 18 9.668 6.953 -6.345 1.00 49.82 H new ATOM 0 HE2 LYS A 18 8.032 6.993 -8.199 1.00 50.21 H new ATOM 0 HE3 LYS A 18 6.713 7.162 -7.057 1.00 50.21 H new ATOM 0 HZ1 LYS A 18 7.246 9.300 -7.919 1.00 49.70 H new ATOM 0 HZ2 LYS A 18 7.762 9.270 -6.301 1.00 49.70 H new ATOM 0 HZ3 LYS A 18 8.896 9.120 -7.557 1.00 49.70 H new ATOM 137 N GLN A 19 9.697 2.679 -2.513 1.00 49.53 N ATOM 138 CA GLN A 19 10.575 2.103 -1.501 1.00 50.07 C ATOM 139 C GLN A 19 10.691 0.594 -1.669 1.00 50.51 C ATOM 140 O GLN A 19 11.795 0.048 -1.708 1.00 49.49 O ATOM 141 CB GLN A 19 10.061 2.429 -0.097 1.00 49.82 C ATOM 142 CG GLN A 19 10.927 1.884 1.025 1.00 49.82 C ATOM 143 CD GLN A 19 12.304 2.521 1.055 1.00 50.55 C ATOM 144 OE1 GLN A 19 12.463 3.702 0.734 1.00 49.45 O ATOM 145 NE2 GLN A 19 13.308 1.741 1.437 1.00 49.38 N ATOM 0 H GLN A 19 8.902 3.195 -2.136 1.00 49.53 H new ATOM 0 HA GLN A 19 11.564 2.543 -1.631 1.00 50.07 H new ATOM 0 HB2 GLN A 19 9.988 3.511 0.009 1.00 49.82 H new ATOM 0 HB3 GLN A 19 9.053 2.029 0.010 1.00 49.82 H new ATOM 0 HG2 GLN A 19 10.430 2.055 1.980 1.00 49.82 H new ATOM 0 HG3 GLN A 19 11.031 0.805 0.909 1.00 49.82 H new ATOM 0 HE21 GLN A 19 13.130 0.770 1.694 1.00 49.38 H new ATOM 0 HE22 GLN A 19 14.257 2.113 1.474 1.00 49.38 H new ATOM 154 N ALA A 20 9.549 -0.076 -1.767 1.00 49.53 N ATOM 155 CA ALA A 20 9.520 -1.524 -1.938 1.00 50.07 C ATOM 156 C ALA A 20 10.173 -1.936 -3.251 1.00 50.51 C ATOM 157 O ALA A 20 10.863 -2.954 -3.320 1.00 49.49 O ATOM 158 CB ALA A 20 8.091 -2.038 -1.869 1.00 49.73 C ATOM 0 H ALA A 20 8.628 0.362 -1.731 1.00 49.53 H new ATOM 0 HA ALA A 20 10.092 -1.971 -1.125 1.00 50.07 H new ATOM 0 HB1 ALA A 20 8.087 -3.120 -1.998 1.00 49.73 H new ATOM 0 HB2 ALA A 20 7.660 -1.787 -0.900 1.00 49.73 H new ATOM 0 HB3 ALA A 20 7.500 -1.576 -2.659 1.00 49.73 H new ATOM 164 N PHE A 21 9.952 -1.140 -4.291 1.00 49.53 N ATOM 165 CA PHE A 21 10.555 -1.396 -5.594 1.00 50.07 C ATOM 166 C PHE A 21 12.072 -1.503 -5.487 1.00 50.51 C ATOM 167 O PHE A 21 12.665 -2.493 -5.915 1.00 49.49 O ATOM 168 CB PHE A 21 10.174 -0.295 -6.585 1.00 49.82 C ATOM 169 CG PHE A 21 10.718 -0.510 -7.968 1.00 50.00 C ATOM 170 CD1 PHE A 21 10.029 -1.289 -8.886 1.00 49.88 C ATOM 171 CD2 PHE A 21 11.919 0.065 -8.356 1.00 49.88 C ATOM 172 CE1 PHE A 21 10.528 -1.488 -10.160 1.00 49.88 C ATOM 173 CE2 PHE A 21 12.419 -0.132 -9.627 1.00 49.88 C ATOM 174 CZ PHE A 21 11.723 -0.909 -10.531 1.00 49.88 C ATOM 0 H PHE A 21 9.359 -0.311 -4.257 1.00 49.53 H new ATOM 0 HA PHE A 21 10.171 -2.349 -5.959 1.00 50.07 H new ATOM 0 HB2 PHE A 21 9.087 -0.227 -6.638 1.00 49.82 H new ATOM 0 HB3 PHE A 21 10.535 0.662 -6.207 1.00 49.82 H new ATOM 0 HD1 PHE A 21 9.092 -1.745 -8.602 1.00 49.88 H new ATOM 0 HD2 PHE A 21 12.470 0.674 -7.655 1.00 49.88 H new ATOM 0 HE1 PHE A 21 9.982 -2.097 -10.865 1.00 49.88 H new ATOM 0 HE2 PHE A 21 13.356 0.322 -9.915 1.00 49.88 H new ATOM 0 HZ PHE A 21 12.113 -1.063 -11.526 1.00 49.88 H new ATOM 184 N LYS A 22 12.693 -0.478 -4.915 1.00 49.53 N ATOM 185 CA LYS A 22 14.145 -0.438 -4.783 1.00 50.07 C ATOM 186 C LYS A 22 14.648 -1.568 -3.893 1.00 50.51 C ATOM 187 O LYS A 22 15.678 -2.181 -4.175 1.00 49.49 O ATOM 188 CB LYS A 22 14.595 0.912 -4.225 1.00 49.82 C ATOM 189 CG LYS A 22 16.106 1.081 -4.129 1.00 49.82 C ATOM 190 CD LYS A 22 16.479 2.486 -3.680 1.00 49.82 C ATOM 191 CE LYS A 22 17.988 2.652 -3.575 1.00 50.21 C ATOM 192 NZ LYS A 22 18.368 4.024 -3.141 1.00 49.70 N ATOM 0 H LYS A 22 12.213 0.338 -4.535 1.00 49.53 H new ATOM 0 HA LYS A 22 14.574 -0.570 -5.776 1.00 50.07 H new ATOM 0 HB2 LYS A 22 14.192 1.705 -4.856 1.00 49.82 H new ATOM 0 HB3 LYS A 22 14.163 1.044 -3.233 1.00 49.82 H new ATOM 0 HG2 LYS A 22 16.511 0.353 -3.426 1.00 49.82 H new ATOM 0 HG3 LYS A 22 16.559 0.875 -5.099 1.00 49.82 H new ATOM 0 HD2 LYS A 22 16.080 3.214 -4.386 1.00 49.82 H new ATOM 0 HD3 LYS A 22 16.020 2.695 -2.714 1.00 49.82 H new ATOM 0 HE2 LYS A 22 18.385 1.925 -2.867 1.00 50.21 H new ATOM 0 HE3 LYS A 22 18.445 2.438 -4.541 1.00 50.21 H new ATOM 0 HZ1 LYS A 22 19.404 4.095 -3.082 1.00 49.70 H new ATOM 0 HZ2 LYS A 22 18.012 4.717 -3.830 1.00 49.70 H new ATOM 0 HZ3 LYS A 22 17.954 4.220 -2.207 1.00 49.70 H new ATOM 206 N GLU A 23 13.917 -1.837 -2.817 1.00 49.53 N ATOM 207 CA GLU A 23 14.286 -2.895 -1.885 1.00 50.07 C ATOM 208 C GLU A 23 14.302 -4.254 -2.572 1.00 50.51 C ATOM 209 O GLU A 23 15.198 -5.067 -2.342 1.00 49.49 O ATOM 210 CB GLU A 23 13.326 -2.920 -0.694 1.00 49.82 C ATOM 211 CG GLU A 23 13.519 -1.777 0.294 1.00 49.72 C ATOM 212 CD GLU A 23 12.419 -1.749 1.317 1.00 50.62 C ATOM 213 OE1 GLU A 23 11.540 -2.573 1.241 1.00 49.24 O ATOM 214 OE2 GLU A 23 12.515 -0.975 2.241 1.00 49.24 O ATOM 0 H GLU A 23 13.064 -1.336 -2.569 1.00 49.53 H new ATOM 0 HA GLU A 23 15.292 -2.684 -1.524 1.00 50.07 H new ATOM 0 HB2 GLU A 23 12.302 -2.892 -1.067 1.00 49.82 H new ATOM 0 HB3 GLU A 23 13.447 -3.865 -0.165 1.00 49.82 H new ATOM 0 HG2 GLU A 23 14.481 -1.884 0.794 1.00 49.72 H new ATOM 0 HG3 GLU A 23 13.543 -0.829 -0.243 1.00 49.72 H new ATOM 221 N LEU A 24 13.306 -4.496 -3.418 1.00 49.53 N ATOM 222 CA LEU A 24 13.223 -5.743 -4.169 1.00 50.07 C ATOM 223 C LEU A 24 14.309 -5.814 -5.236 1.00 50.51 C ATOM 224 O LEU A 24 14.812 -6.893 -5.551 1.00 49.49 O ATOM 225 CB LEU A 24 11.836 -5.886 -4.809 1.00 49.82 C ATOM 226 CG LEU A 24 10.689 -6.151 -3.827 1.00 49.91 C ATOM 227 CD1 LEU A 24 9.354 -6.093 -4.556 1.00 49.73 C ATOM 228 CD2 LEU A 24 10.886 -7.509 -3.168 1.00 49.73 C ATOM 0 H LEU A 24 12.544 -3.843 -3.601 1.00 49.53 H new ATOM 0 HA LEU A 24 13.378 -6.568 -3.474 1.00 50.07 H new ATOM 0 HB2 LEU A 24 11.614 -4.975 -5.365 1.00 49.82 H new ATOM 0 HB3 LEU A 24 11.869 -6.701 -5.532 1.00 49.82 H new ATOM 0 HG LEU A 24 10.688 -5.383 -3.053 1.00 49.91 H new ATOM 0 HD11 LEU A 24 8.545 -6.283 -3.850 1.00 49.73 H new ATOM 0 HD12 LEU A 24 9.224 -5.106 -5.000 1.00 49.73 H new ATOM 0 HD13 LEU A 24 9.335 -6.849 -5.341 1.00 49.73 H new ATOM 0 HD21 LEU A 24 10.070 -7.696 -2.470 1.00 49.73 H new ATOM 0 HD22 LEU A 24 10.896 -8.286 -3.932 1.00 49.73 H new ATOM 0 HD23 LEU A 24 11.834 -7.518 -2.629 1.00 49.73 H new ATOM 240 N LEU A 25 14.666 -4.661 -5.789 1.00 49.53 N ATOM 241 CA LEU A 25 15.784 -4.571 -6.722 1.00 50.07 C ATOM 242 C LEU A 25 17.086 -5.007 -6.063 1.00 50.51 C ATOM 243 O LEU A 25 17.937 -5.628 -6.702 1.00 49.49 O ATOM 244 CB LEU A 25 15.910 -3.140 -7.260 1.00 49.82 C ATOM 245 CG LEU A 25 15.389 -2.933 -8.689 1.00 49.91 C ATOM 246 CD1 LEU A 25 13.982 -3.498 -8.818 1.00 49.73 C ATOM 247 CD2 LEU A 25 15.409 -1.450 -9.026 1.00 49.73 C ATOM 0 H LEU A 25 14.197 -3.774 -5.607 1.00 49.53 H new ATOM 0 HA LEU A 25 15.587 -5.246 -7.555 1.00 50.07 H new ATOM 0 HB2 LEU A 25 15.370 -2.469 -6.592 1.00 49.82 H new ATOM 0 HB3 LEU A 25 16.959 -2.847 -7.227 1.00 49.82 H new ATOM 0 HG LEU A 25 16.033 -3.461 -9.392 1.00 49.91 H new ATOM 0 HD11 LEU A 25 13.621 -3.346 -9.835 1.00 49.73 H new ATOM 0 HD12 LEU A 25 13.996 -4.564 -8.593 1.00 49.73 H new ATOM 0 HD13 LEU A 25 13.320 -2.988 -8.118 1.00 49.73 H new ATOM 0 HD21 LEU A 25 15.039 -1.302 -10.041 1.00 49.73 H new ATOM 0 HD22 LEU A 25 14.773 -0.909 -8.326 1.00 49.73 H new ATOM 0 HD23 LEU A 25 16.430 -1.074 -8.954 1.00 49.73 H new ATOM 259 N LYS A 26 17.237 -4.680 -4.785 1.00 49.53 N ATOM 260 CA LYS A 26 18.401 -5.102 -4.017 1.00 50.07 C ATOM 261 C LYS A 26 18.357 -6.597 -3.730 1.00 50.51 C ATOM 262 O LYS A 26 19.368 -7.292 -3.846 1.00 49.49 O ATOM 263 CB LYS A 26 18.495 -4.317 -2.708 1.00 49.82 C ATOM 264 CG LYS A 26 18.801 -2.836 -2.883 1.00 49.82 C ATOM 265 CD LYS A 26 18.838 -2.116 -1.544 1.00 49.82 C ATOM 266 CE LYS A 26 19.072 -0.623 -1.723 1.00 50.21 C ATOM 267 NZ LYS A 26 19.101 0.096 -0.420 1.00 49.70 N ATOM 0 H LYS A 26 16.565 -4.122 -4.258 1.00 49.53 H new ATOM 0 HA LYS A 26 19.288 -4.895 -4.616 1.00 50.07 H new ATOM 0 HB2 LYS A 26 17.553 -4.420 -2.169 1.00 49.82 H new ATOM 0 HB3 LYS A 26 19.270 -4.764 -2.085 1.00 49.82 H new ATOM 0 HG2 LYS A 26 19.760 -2.718 -3.388 1.00 49.82 H new ATOM 0 HG3 LYS A 26 18.045 -2.380 -3.523 1.00 49.82 H new ATOM 0 HD2 LYS A 26 17.898 -2.278 -1.016 1.00 49.82 H new ATOM 0 HD3 LYS A 26 19.629 -2.538 -0.924 1.00 49.82 H new ATOM 0 HE2 LYS A 26 20.015 -0.464 -2.246 1.00 50.21 H new ATOM 0 HE3 LYS A 26 18.285 -0.205 -2.350 1.00 50.21 H new ATOM 0 HZ1 LYS A 26 19.263 1.110 -0.586 1.00 49.70 H new ATOM 0 HZ2 LYS A 26 18.192 -0.034 0.069 1.00 49.70 H new ATOM 0 HZ3 LYS A 26 19.869 -0.285 0.170 1.00 49.70 H new ATOM 281 N GLU A 27 17.182 -7.088 -3.352 1.00 49.53 N ATOM 282 CA GLU A 27 17.006 -8.502 -3.043 1.00 50.07 C ATOM 283 C GLU A 27 17.237 -9.368 -4.275 1.00 50.51 C ATOM 284 O GLU A 27 17.702 -10.503 -4.169 1.00 49.49 O ATOM 285 CB GLU A 27 15.607 -8.756 -2.477 1.00 49.82 C ATOM 286 CG GLU A 27 15.388 -8.210 -1.073 1.00 49.72 C ATOM 287 CD GLU A 27 16.366 -8.802 -0.098 1.00 50.62 C ATOM 288 OE1 GLU A 27 16.474 -10.004 -0.049 1.00 49.24 O ATOM 289 OE2 GLU A 27 17.088 -8.052 0.518 1.00 49.24 O ATOM 0 H GLU A 27 16.336 -6.527 -3.252 1.00 49.53 H new ATOM 0 HA GLU A 27 17.747 -8.774 -2.291 1.00 50.07 H new ATOM 0 HB2 GLU A 27 14.871 -8.310 -3.146 1.00 49.82 H new ATOM 0 HB3 GLU A 27 15.421 -9.830 -2.469 1.00 49.82 H new ATOM 0 HG2 GLU A 27 15.492 -7.125 -1.082 1.00 49.72 H new ATOM 0 HG3 GLU A 27 14.371 -8.430 -0.750 1.00 49.72 H new ATOM 296 N LYS A 28 16.910 -8.826 -5.442 1.00 49.53 N ATOM 297 CA LYS A 28 17.073 -9.553 -6.696 1.00 50.07 C ATOM 298 C LYS A 28 18.365 -9.155 -7.399 1.00 50.51 C ATOM 299 O LYS A 28 18.612 -9.552 -8.538 1.00 49.49 O ATOM 300 CB LYS A 28 15.877 -9.306 -7.619 1.00 49.82 C ATOM 301 CG LYS A 28 14.580 -9.954 -7.153 1.00 49.82 C ATOM 302 CD LYS A 28 14.763 -11.444 -6.909 1.00 49.82 C ATOM 303 CE LYS A 28 14.949 -12.201 -8.216 1.00 50.21 C ATOM 304 NZ LYS A 28 15.208 -13.649 -7.988 1.00 49.70 N ATOM 0 H LYS A 28 16.530 -7.885 -5.547 1.00 49.53 H new ATOM 0 HA LYS A 28 17.125 -10.616 -6.460 1.00 50.07 H new ATOM 0 HB2 LYS A 28 15.720 -8.231 -7.711 1.00 49.82 H new ATOM 0 HB3 LYS A 28 16.118 -9.679 -8.614 1.00 49.82 H new ATOM 0 HG2 LYS A 28 14.239 -9.472 -6.236 1.00 49.82 H new ATOM 0 HG3 LYS A 28 13.804 -9.799 -7.902 1.00 49.82 H new ATOM 0 HD2 LYS A 28 15.629 -11.606 -6.267 1.00 49.82 H new ATOM 0 HD3 LYS A 28 13.895 -11.837 -6.379 1.00 49.82 H new ATOM 0 HE2 LYS A 28 14.058 -12.085 -8.833 1.00 50.21 H new ATOM 0 HE3 LYS A 28 15.780 -11.767 -8.772 1.00 50.21 H new ATOM 0 HZ1 LYS A 28 15.329 -14.128 -8.903 1.00 49.70 H new ATOM 0 HZ2 LYS A 28 16.073 -13.762 -7.421 1.00 49.70 H new ATOM 0 HZ3 LYS A 28 14.404 -14.070 -7.480 1.00 49.70 H new ATOM 318 N ARG A 29 19.189 -8.370 -6.712 1.00 49.53 N ATOM 319 CA ARG A 29 20.446 -7.897 -7.278 1.00 50.07 C ATOM 320 C ARG A 29 20.281 -7.516 -8.744 1.00 50.51 C ATOM 321 O ARG A 29 20.985 -8.032 -9.612 1.00 49.49 O ATOM 322 CB ARG A 29 21.575 -8.899 -7.087 1.00 49.82 C ATOM 323 CG ARG A 29 21.960 -9.160 -5.639 1.00 49.82 C ATOM 324 CD ARG A 29 23.125 -10.066 -5.470 1.00 50.20 C ATOM 325 NE ARG A 29 23.449 -10.378 -4.087 1.00 49.30 N ATOM 326 CZ ARG A 29 24.434 -11.211 -3.701 1.00 50.64 C ATOM 327 NH1 ARG A 29 25.169 -11.847 -4.587 1.00 49.20 N ATOM 328 NH2 ARG A 29 24.628 -11.391 -2.406 1.00 49.20 N ATOM 0 H ARG A 29 19.008 -8.048 -5.761 1.00 49.53 H new ATOM 0 HA ARG A 29 20.726 -6.998 -6.728 1.00 50.07 H new ATOM 0 HB2 ARG A 29 21.285 -9.844 -7.547 1.00 49.82 H new ATOM 0 HB3 ARG A 29 22.454 -8.541 -7.623 1.00 49.82 H new ATOM 0 HG2 ARG A 29 22.182 -8.208 -5.157 1.00 49.82 H new ATOM 0 HG3 ARG A 29 21.103 -9.588 -5.119 1.00 49.82 H new ATOM 0 HD2 ARG A 29 22.926 -10.996 -6.002 1.00 50.20 H new ATOM 0 HD3 ARG A 29 23.996 -9.609 -5.940 1.00 50.20 H new ATOM 0 HE ARG A 29 22.891 -9.934 -3.358 1.00 49.30 H new ATOM 0 HH11 ARG A 29 24.997 -11.713 -5.583 1.00 49.20 H new ATOM 0 HH12 ARG A 29 25.911 -12.475 -4.278 1.00 49.20 H new ATOM 0 HH21 ARG A 29 24.039 -10.905 -1.730 1.00 49.20 H new ATOM 0 HH22 ARG A 29 25.367 -12.016 -2.083 1.00 49.20 H new ATOM 342 N VAL A 30 19.348 -6.609 -9.013 1.00 49.53 N ATOM 343 CA VAL A 30 19.067 -6.182 -10.378 1.00 50.07 C ATOM 344 C VAL A 30 20.216 -5.361 -10.946 1.00 50.51 C ATOM 345 O VAL A 30 20.596 -4.333 -10.384 1.00 49.49 O ATOM 346 CB VAL A 30 17.770 -5.354 -10.455 1.00 49.91 C ATOM 347 CG1 VAL A 30 17.541 -4.854 -11.874 1.00 49.73 C ATOM 348 CG2 VAL A 30 16.582 -6.178 -9.983 1.00 49.73 C ATOM 0 H VAL A 30 18.773 -6.155 -8.303 1.00 49.53 H new ATOM 0 HA VAL A 30 18.945 -7.088 -10.971 1.00 50.07 H new ATOM 0 HB VAL A 30 17.873 -4.491 -9.797 1.00 49.91 H new ATOM 0 HG11 VAL A 30 16.621 -4.271 -11.910 1.00 49.73 H new ATOM 0 HG12 VAL A 30 18.379 -4.228 -12.179 1.00 49.73 H new ATOM 0 HG13 VAL A 30 17.459 -5.705 -12.551 1.00 49.73 H new ATOM 0 HG21 VAL A 30 15.675 -5.577 -10.044 1.00 49.73 H new ATOM 0 HG22 VAL A 30 16.477 -7.060 -10.615 1.00 49.73 H new ATOM 0 HG23 VAL A 30 16.742 -6.489 -8.951 1.00 49.73 H new ATOM 358 N PRO A 31 20.769 -5.819 -12.065 1.00 49.71 N ATOM 359 CA PRO A 31 21.902 -5.148 -12.690 1.00 50.02 C ATOM 360 C PRO A 31 21.592 -3.684 -12.967 1.00 50.51 C ATOM 361 O PRO A 31 20.468 -3.335 -13.331 1.00 49.49 O ATOM 362 CB PRO A 31 22.142 -5.944 -13.984 1.00 49.82 C ATOM 363 CG PRO A 31 21.587 -7.314 -13.707 1.00 49.82 C ATOM 364 CD PRO A 31 20.237 -6.905 -12.899 1.00 50.00 C ATOM 0 HA PRO A 31 22.786 -5.131 -12.053 1.00 50.02 H new ATOM 0 HB2 PRO A 31 21.640 -5.479 -14.832 1.00 49.82 H new ATOM 0 HB3 PRO A 31 23.203 -5.990 -14.228 1.00 49.82 H new ATOM 0 HG2 PRO A 31 21.375 -7.871 -14.619 1.00 49.82 H new ATOM 0 HG3 PRO A 31 22.263 -7.926 -13.109 1.00 49.82 H new ATOM 0 HD2 PRO A 31 19.438 -6.571 -13.561 1.00 50.00 H new ATOM 0 HD3 PRO A 31 19.837 -7.729 -12.308 1.00 50.00 H new ATOM 372 N SER A 32 22.594 -2.828 -12.792 1.00 49.53 N ATOM 373 CA SER A 32 22.431 -1.398 -13.029 1.00 50.07 C ATOM 374 C SER A 32 22.191 -1.108 -14.504 1.00 50.51 C ATOM 375 O SER A 32 21.663 -0.056 -14.862 1.00 49.49 O ATOM 376 CB SER A 32 23.649 -0.645 -12.533 1.00 50.05 C ATOM 377 OG SER A 32 24.796 -0.951 -13.277 1.00 49.34 O ATOM 0 H SER A 32 23.528 -3.100 -12.487 1.00 49.53 H new ATOM 0 HA SER A 32 21.555 -1.059 -12.475 1.00 50.07 H new ATOM 0 HB2 SER A 32 23.458 0.427 -12.586 1.00 50.05 H new ATOM 0 HB3 SER A 32 23.822 -0.887 -11.484 1.00 50.05 H new ATOM 0 HG SER A 32 25.558 -0.444 -12.927 1.00 49.34 H new ATOM 383 N ASN A 33 22.582 -2.048 -15.358 1.00 49.53 N ATOM 384 CA ASN A 33 22.409 -1.895 -16.798 1.00 50.07 C ATOM 385 C ASN A 33 21.126 -2.565 -17.273 1.00 50.51 C ATOM 386 O ASN A 33 20.838 -2.599 -18.468 1.00 49.49 O ATOM 387 CB ASN A 33 23.601 -2.444 -17.562 1.00 49.82 C ATOM 388 CG ASN A 33 24.858 -1.639 -17.383 1.00 50.55 C ATOM 389 OD1 ASN A 33 24.814 -0.425 -17.151 1.00 49.45 O ATOM 390 ND2 ASN A 33 25.977 -2.289 -17.572 1.00 49.38 N ATOM 0 H ASN A 33 23.021 -2.925 -15.077 1.00 49.53 H new ATOM 0 HA ASN A 33 22.337 -0.827 -17.001 1.00 50.07 H new ATOM 0 HB2 ASN A 33 23.787 -3.468 -17.239 1.00 49.82 H new ATOM 0 HB3 ASN A 33 23.354 -2.484 -18.623 1.00 49.82 H new ATOM 0 HD21 ASN A 33 26.868 -1.794 -17.531 1.00 49.38 H new ATOM 0 HD22 ASN A 33 25.959 -3.291 -17.760 1.00 49.38 H new ATOM 397 N ALA A 34 20.358 -3.097 -16.328 1.00 49.53 N ATOM 398 CA ALA A 34 19.098 -3.757 -16.646 1.00 50.07 C ATOM 399 C ALA A 34 18.005 -2.741 -16.954 1.00 50.51 C ATOM 400 O ALA A 34 17.961 -1.664 -16.358 1.00 49.49 O ATOM 401 CB ALA A 34 18.673 -4.668 -15.504 1.00 49.73 C ATOM 0 H ALA A 34 20.587 -3.084 -15.334 1.00 49.53 H new ATOM 0 HA ALA A 34 19.252 -4.363 -17.539 1.00 50.07 H new ATOM 0 HB1 ALA A 34 17.730 -5.153 -15.757 1.00 49.73 H new ATOM 0 HB2 ALA A 34 19.439 -5.426 -15.339 1.00 49.73 H new ATOM 0 HB3 ALA A 34 18.545 -4.078 -14.596 1.00 49.73 H new ATOM 407 N SER A 35 17.126 -3.090 -17.886 1.00 49.53 N ATOM 408 CA SER A 35 16.014 -2.220 -18.254 1.00 50.07 C ATOM 409 C SER A 35 14.927 -2.237 -17.188 1.00 50.51 C ATOM 410 O SER A 35 14.830 -3.177 -16.400 1.00 49.49 O ATOM 411 CB SER A 35 15.446 -2.639 -19.596 1.00 50.05 C ATOM 412 OG SER A 35 16.376 -2.488 -20.632 1.00 49.34 O ATOM 0 H SER A 35 17.161 -3.970 -18.401 1.00 49.53 H new ATOM 0 HA SER A 35 16.391 -1.200 -18.332 1.00 50.07 H new ATOM 0 HB2 SER A 35 15.127 -3.680 -19.545 1.00 50.05 H new ATOM 0 HB3 SER A 35 14.559 -2.044 -19.816 1.00 50.05 H new ATOM 0 HG SER A 35 15.971 -2.770 -21.479 1.00 49.34 H new ATOM 418 N TRP A 36 14.108 -1.190 -17.169 1.00 49.53 N ATOM 419 CA TRP A 36 13.006 -1.096 -16.219 1.00 50.07 C ATOM 420 C TRP A 36 12.094 -2.313 -16.312 1.00 50.51 C ATOM 421 O TRP A 36 11.706 -2.889 -15.295 1.00 49.49 O ATOM 422 CB TRP A 36 12.201 0.182 -16.460 1.00 49.82 C ATOM 423 CG TRP A 36 11.071 0.369 -15.494 1.00 49.97 C ATOM 424 CD1 TRP A 36 11.144 0.925 -14.252 1.00 50.03 C ATOM 425 CD2 TRP A 36 9.700 0.002 -15.691 1.00 49.98 C ATOM 426 NE1 TRP A 36 9.905 0.925 -13.661 1.00 49.39 N ATOM 427 CE2 TRP A 36 9.000 0.364 -14.526 1.00 50.13 C ATOM 428 CE3 TRP A 36 8.996 -0.599 -16.743 1.00 49.88 C ATOM 429 CZ2 TRP A 36 7.640 0.147 -14.380 1.00 49.88 C ATOM 430 CZ3 TRP A 36 7.632 -0.816 -16.595 1.00 49.88 C ATOM 431 CH2 TRP A 36 6.972 -0.452 -15.449 1.00 49.88 C ATOM 0 H TRP A 36 14.187 -0.394 -17.802 1.00 49.53 H new ATOM 0 HA TRP A 36 13.431 -1.064 -15.216 1.00 50.07 H new ATOM 0 HB2 TRP A 36 12.870 1.040 -16.395 1.00 49.82 H new ATOM 0 HB3 TRP A 36 11.802 0.165 -17.474 1.00 49.82 H new ATOM 0 HD1 TRP A 36 12.046 1.310 -13.799 1.00 50.03 H new ATOM 0 HE1 TRP A 36 9.692 1.284 -12.730 1.00 49.39 H new ATOM 0 HE3 TRP A 36 9.504 -0.888 -17.651 1.00 49.88 H new ATOM 0 HZ2 TRP A 36 7.119 0.429 -13.477 1.00 49.88 H new ATOM 0 HZ3 TRP A 36 7.080 -1.281 -17.399 1.00 49.88 H new ATOM 0 HH2 TRP A 36 5.910 -0.633 -15.372 1.00 49.88 H new ATOM 442 N GLU A 37 11.755 -2.700 -17.536 1.00 49.53 N ATOM 443 CA GLU A 37 10.888 -3.849 -17.764 1.00 50.07 C ATOM 444 C GLU A 37 11.542 -5.137 -17.280 1.00 50.51 C ATOM 445 O GLU A 37 10.877 -6.013 -16.726 1.00 49.49 O ATOM 446 CB GLU A 37 10.532 -3.967 -19.248 1.00 49.82 C ATOM 447 CG GLU A 37 9.598 -2.879 -19.759 1.00 49.72 C ATOM 448 CD GLU A 37 9.390 -2.990 -21.243 1.00 50.62 C ATOM 449 OE1 GLU A 37 10.006 -3.833 -21.849 1.00 49.24 O ATOM 450 OE2 GLU A 37 8.532 -2.308 -21.755 1.00 49.24 O ATOM 0 H GLU A 37 12.068 -2.234 -18.387 1.00 49.53 H new ATOM 0 HA GLU A 37 9.973 -3.694 -17.192 1.00 50.07 H new ATOM 0 HB2 GLU A 37 11.452 -3.944 -19.833 1.00 49.82 H new ATOM 0 HB3 GLU A 37 10.068 -4.938 -19.422 1.00 49.82 H new ATOM 0 HG2 GLU A 37 8.638 -2.952 -19.249 1.00 49.72 H new ATOM 0 HG3 GLU A 37 10.012 -1.900 -19.520 1.00 49.72 H new ATOM 457 N GLN A 38 12.849 -5.247 -17.491 1.00 49.53 N ATOM 458 CA GLN A 38 13.604 -6.406 -17.033 1.00 50.07 C ATOM 459 C GLN A 38 13.619 -6.491 -15.512 1.00 50.51 C ATOM 460 O GLN A 38 13.527 -7.576 -14.941 1.00 49.49 O ATOM 461 CB GLN A 38 15.041 -6.353 -17.561 1.00 49.82 C ATOM 462 CG GLN A 38 15.163 -6.582 -19.058 1.00 49.82 C ATOM 463 CD GLN A 38 16.574 -6.350 -19.565 1.00 50.55 C ATOM 464 OE1 GLN A 38 17.423 -5.807 -18.853 1.00 49.45 O ATOM 465 NE2 GLN A 38 16.831 -6.754 -20.803 1.00 49.38 N ATOM 0 H GLN A 38 13.408 -4.546 -17.977 1.00 49.53 H new ATOM 0 HA GLN A 38 13.110 -7.296 -17.423 1.00 50.07 H new ATOM 0 HB2 GLN A 38 15.470 -5.381 -17.317 1.00 49.82 H new ATOM 0 HB3 GLN A 38 15.635 -7.104 -17.040 1.00 49.82 H new ATOM 0 HG2 GLN A 38 14.858 -7.602 -19.293 1.00 49.82 H new ATOM 0 HG3 GLN A 38 14.477 -5.916 -19.582 1.00 49.82 H new ATOM 0 HE21 GLN A 38 16.099 -7.199 -21.357 1.00 49.38 H new ATOM 0 HE22 GLN A 38 17.761 -6.620 -21.201 1.00 49.38 H new ATOM 474 N ALA A 39 13.732 -5.337 -14.862 1.00 49.53 N ATOM 475 CA ALA A 39 13.674 -5.270 -13.407 1.00 50.07 C ATOM 476 C ALA A 39 12.308 -5.704 -12.890 1.00 50.51 C ATOM 477 O ALA A 39 12.210 -6.398 -11.877 1.00 49.49 O ATOM 478 CB ALA A 39 14.002 -3.863 -12.929 1.00 49.73 C ATOM 0 H ALA A 39 13.864 -4.436 -15.321 1.00 49.53 H new ATOM 0 HA ALA A 39 14.418 -5.959 -13.007 1.00 50.07 H new ATOM 0 HB1 ALA A 39 13.955 -3.828 -11.841 1.00 49.73 H new ATOM 0 HB2 ALA A 39 15.005 -3.592 -13.258 1.00 49.73 H new ATOM 0 HB3 ALA A 39 13.281 -3.160 -13.346 1.00 49.73 H new ATOM 484 N MET A 40 11.257 -5.293 -13.590 1.00 49.53 N ATOM 485 CA MET A 40 9.900 -5.692 -13.240 1.00 50.07 C ATOM 486 C MET A 40 9.728 -7.203 -13.331 1.00 50.51 C ATOM 487 O MET A 40 9.065 -7.814 -12.492 1.00 49.49 O ATOM 488 CB MET A 40 8.892 -4.990 -14.149 1.00 49.82 C ATOM 489 CG MET A 40 8.754 -3.495 -13.897 1.00 49.86 C ATOM 490 SD MET A 40 8.053 -3.123 -12.277 1.00 49.91 S ATOM 491 CE MET A 40 6.339 -3.572 -12.539 1.00 49.78 C ATOM 0 H MET A 40 11.319 -4.682 -14.405 1.00 49.53 H new ATOM 0 HA MET A 40 9.717 -5.394 -12.208 1.00 50.07 H new ATOM 0 HB2 MET A 40 9.187 -5.146 -15.187 1.00 49.82 H new ATOM 0 HB3 MET A 40 7.917 -5.459 -14.021 1.00 49.82 H new ATOM 0 HG2 MET A 40 9.734 -3.025 -13.981 1.00 49.86 H new ATOM 0 HG3 MET A 40 8.123 -3.057 -14.670 1.00 49.86 H new ATOM 0 HE1 MET A 40 5.733 -3.189 -11.718 1.00 49.78 H new ATOM 0 HE2 MET A 40 5.990 -3.143 -13.478 1.00 49.78 H new ATOM 0 HE3 MET A 40 6.249 -4.658 -12.580 1.00 49.78 H new ATOM 501 N LYS A 41 10.328 -7.800 -14.354 1.00 49.53 N ATOM 502 CA LYS A 41 10.281 -9.247 -14.533 1.00 50.07 C ATOM 503 C LYS A 41 10.978 -9.966 -13.385 1.00 50.51 C ATOM 504 O LYS A 41 10.487 -10.977 -12.883 1.00 49.49 O ATOM 505 CB LYS A 41 10.918 -9.643 -15.866 1.00 49.82 C ATOM 506 CG LYS A 41 10.106 -9.249 -17.092 1.00 49.82 C ATOM 507 CD LYS A 41 10.834 -9.615 -18.377 1.00 49.82 C ATOM 508 CE LYS A 41 10.051 -9.168 -19.603 1.00 50.21 C ATOM 509 NZ LYS A 41 10.758 -9.507 -20.868 1.00 49.70 N ATOM 0 H LYS A 41 10.854 -7.304 -15.074 1.00 49.53 H new ATOM 0 HA LYS A 41 9.234 -9.549 -14.539 1.00 50.07 H new ATOM 0 HB2 LYS A 41 11.904 -9.183 -15.935 1.00 49.82 H new ATOM 0 HB3 LYS A 41 11.069 -10.722 -15.876 1.00 49.82 H new ATOM 0 HG2 LYS A 41 9.137 -9.748 -17.065 1.00 49.82 H new ATOM 0 HG3 LYS A 41 9.913 -8.176 -17.074 1.00 49.82 H new ATOM 0 HD2 LYS A 41 11.820 -9.151 -18.384 1.00 49.82 H new ATOM 0 HD3 LYS A 41 10.989 -10.693 -18.415 1.00 49.82 H new ATOM 0 HE2 LYS A 41 9.069 -9.641 -19.598 1.00 50.21 H new ATOM 0 HE3 LYS A 41 9.887 -8.091 -19.556 1.00 50.21 H new ATOM 0 HZ1 LYS A 41 10.192 -9.186 -21.679 1.00 49.70 H new ATOM 0 HZ2 LYS A 41 11.685 -9.036 -20.885 1.00 49.70 H new ATOM 0 HZ3 LYS A 41 10.892 -10.537 -20.926 1.00 49.70 H new ATOM 523 N MET A 42 12.126 -9.438 -12.972 1.00 49.53 N ATOM 524 CA MET A 42 12.871 -10.004 -11.853 1.00 50.07 C ATOM 525 C MET A 42 12.089 -9.880 -10.551 1.00 50.51 C ATOM 526 O MET A 42 12.160 -10.754 -9.688 1.00 49.49 O ATOM 527 CB MET A 42 14.228 -9.317 -11.722 1.00 49.82 C ATOM 528 CG MET A 42 15.196 -9.613 -12.859 1.00 49.86 C ATOM 529 SD MET A 42 16.733 -8.678 -12.724 1.00 49.91 S ATOM 530 CE MET A 42 17.559 -9.573 -11.411 1.00 49.78 C ATOM 0 H MET A 42 12.561 -8.618 -13.396 1.00 49.53 H new ATOM 0 HA MET A 42 13.027 -11.064 -12.053 1.00 50.07 H new ATOM 0 HB2 MET A 42 14.072 -8.240 -11.665 1.00 49.82 H new ATOM 0 HB3 MET A 42 14.687 -9.623 -10.782 1.00 49.82 H new ATOM 0 HG2 MET A 42 15.423 -10.679 -12.869 1.00 49.86 H new ATOM 0 HG3 MET A 42 14.716 -9.380 -13.810 1.00 49.86 H new ATOM 0 HE1 MET A 42 18.637 -9.538 -11.569 1.00 49.78 H new ATOM 0 HE2 MET A 42 17.318 -9.115 -10.451 1.00 49.78 H new ATOM 0 HE3 MET A 42 17.225 -10.611 -11.412 1.00 49.78 H new ATOM 540 N ILE A 43 11.342 -8.789 -10.418 1.00 49.53 N ATOM 541 CA ILE A 43 10.458 -8.602 -9.273 1.00 50.07 C ATOM 542 C ILE A 43 9.340 -9.636 -9.266 1.00 50.51 C ATOM 543 O ILE A 43 9.025 -10.216 -8.226 1.00 49.49 O ATOM 544 CB ILE A 43 9.840 -7.192 -9.262 1.00 49.91 C ATOM 545 CG1 ILE A 43 10.911 -6.142 -8.952 1.00 49.82 C ATOM 546 CG2 ILE A 43 8.707 -7.116 -8.250 1.00 49.73 C ATOM 547 CD1 ILE A 43 10.460 -4.720 -9.195 1.00 49.73 C ATOM 0 H ILE A 43 11.331 -8.021 -11.089 1.00 49.53 H new ATOM 0 HA ILE A 43 11.070 -8.728 -8.380 1.00 50.07 H new ATOM 0 HB ILE A 43 9.431 -6.985 -10.251 1.00 49.91 H new ATOM 0 HG12 ILE A 43 11.215 -6.244 -7.910 1.00 49.82 H new ATOM 0 HG13 ILE A 43 11.791 -6.343 -9.562 1.00 49.82 H new ATOM 0 HG21 ILE A 43 8.281 -6.113 -8.255 1.00 49.73 H new ATOM 0 HG22 ILE A 43 7.935 -7.839 -8.513 1.00 49.73 H new ATOM 0 HG23 ILE A 43 9.092 -7.342 -7.255 1.00 49.73 H new ATOM 0 HD11 ILE A 43 11.272 -4.034 -8.953 1.00 49.73 H new ATOM 0 HD12 ILE A 43 10.183 -4.600 -10.242 1.00 49.73 H new ATOM 0 HD13 ILE A 43 9.599 -4.499 -8.565 1.00 49.73 H new ATOM 559 N ILE A 44 8.744 -9.864 -10.431 1.00 49.53 N ATOM 560 CA ILE A 44 7.680 -10.852 -10.568 1.00 50.07 C ATOM 561 C ILE A 44 8.143 -12.226 -10.101 1.00 50.51 C ATOM 562 O ILE A 44 7.383 -12.969 -9.479 1.00 49.49 O ATOM 563 CB ILE A 44 7.186 -10.953 -12.022 1.00 49.91 C ATOM 564 CG1 ILE A 44 6.440 -9.677 -12.421 1.00 49.82 C ATOM 565 CG2 ILE A 44 6.294 -12.172 -12.197 1.00 49.73 C ATOM 566 CD1 ILE A 44 6.186 -9.558 -13.907 1.00 49.73 C ATOM 0 H ILE A 44 8.980 -9.377 -11.296 1.00 49.53 H new ATOM 0 HA ILE A 44 6.856 -10.516 -9.938 1.00 50.07 H new ATOM 0 HB ILE A 44 8.051 -11.065 -12.676 1.00 49.91 H new ATOM 0 HG12 ILE A 44 5.486 -9.646 -11.895 1.00 49.82 H new ATOM 0 HG13 ILE A 44 7.015 -8.812 -12.090 1.00 49.82 H new ATOM 0 HG21 ILE A 44 5.953 -12.228 -13.231 1.00 49.73 H new ATOM 0 HG22 ILE A 44 6.856 -13.073 -11.951 1.00 49.73 H new ATOM 0 HG23 ILE A 44 5.432 -12.090 -11.535 1.00 49.73 H new ATOM 0 HD11 ILE A 44 5.654 -8.629 -14.112 1.00 49.73 H new ATOM 0 HD12 ILE A 44 7.137 -9.556 -14.440 1.00 49.73 H new ATOM 0 HD13 ILE A 44 5.584 -10.403 -14.242 1.00 49.73 H new ATOM 578 N ASN A 45 9.391 -12.560 -10.406 1.00 49.53 N ATOM 579 CA ASN A 45 9.973 -13.827 -9.977 1.00 50.07 C ATOM 580 C ASN A 45 10.060 -13.907 -8.458 1.00 50.51 C ATOM 581 O ASN A 45 10.078 -14.996 -7.885 1.00 49.49 O ATOM 582 CB ASN A 45 11.342 -14.047 -10.594 1.00 49.82 C ATOM 583 CG ASN A 45 11.299 -14.378 -12.060 1.00 50.55 C ATOM 584 OD1 ASN A 45 10.273 -14.827 -12.586 1.00 49.45 O ATOM 585 ND2 ASN A 45 12.429 -14.238 -12.705 1.00 49.38 N ATOM 0 H ASN A 45 10.021 -11.970 -10.950 1.00 49.53 H new ATOM 0 HA ASN A 45 9.311 -14.619 -10.327 1.00 50.07 H new ATOM 0 HB2 ASN A 45 11.944 -13.149 -10.451 1.00 49.82 H new ATOM 0 HB3 ASN A 45 11.844 -14.855 -10.063 1.00 49.82 H new ATOM 0 HD21 ASN A 45 12.492 -14.504 -13.688 1.00 49.38 H new ATOM 0 HD22 ASN A 45 13.247 -13.862 -12.225 1.00 49.38 H new ATOM 592 N ASP A 46 10.117 -12.747 -7.812 1.00 49.53 N ATOM 593 CA ASP A 46 10.162 -12.683 -6.356 1.00 50.07 C ATOM 594 C ASP A 46 8.788 -12.941 -5.751 1.00 50.51 C ATOM 595 O ASP A 46 7.793 -12.355 -6.175 1.00 49.49 O ATOM 596 CB ASP A 46 10.694 -11.324 -5.895 1.00 49.72 C ATOM 597 CG ASP A 46 11.202 -11.301 -4.460 1.00 50.62 C ATOM 598 OD1 ASP A 46 10.409 -11.478 -3.567 1.00 49.24 O ATOM 599 OD2 ASP A 46 12.395 -11.265 -4.275 1.00 49.24 O ATOM 0 H ASP A 46 10.133 -11.838 -8.274 1.00 49.53 H new ATOM 0 HA ASP A 46 10.839 -13.463 -6.009 1.00 50.07 H new ATOM 0 HB2 ASP A 46 11.503 -11.020 -6.559 1.00 49.72 H new ATOM 0 HB3 ASP A 46 9.901 -10.583 -5.999 1.00 49.72 H new ATOM 604 N PRO A 47 8.741 -13.821 -4.756 1.00 49.71 N ATOM 605 CA PRO A 47 7.482 -14.194 -4.123 1.00 50.02 C ATOM 606 C PRO A 47 6.826 -12.995 -3.451 1.00 50.51 C ATOM 607 O PRO A 47 5.641 -13.030 -3.119 1.00 49.49 O ATOM 608 CB PRO A 47 7.880 -15.281 -3.110 1.00 49.82 C ATOM 609 CG PRO A 47 9.326 -15.012 -2.800 1.00 49.82 C ATOM 610 CD PRO A 47 9.889 -14.521 -4.165 1.00 50.00 C ATOM 0 HA PRO A 47 6.741 -14.555 -4.836 1.00 50.02 H new ATOM 0 HB2 PRO A 47 7.267 -15.226 -2.211 1.00 49.82 H new ATOM 0 HB3 PRO A 47 7.745 -16.279 -3.528 1.00 49.82 H new ATOM 0 HG2 PRO A 47 9.439 -14.257 -2.022 1.00 49.82 H new ATOM 0 HG3 PRO A 47 9.838 -15.909 -2.451 1.00 49.82 H new ATOM 0 HD2 PRO A 47 10.744 -13.858 -4.035 1.00 50.00 H new ATOM 0 HD3 PRO A 47 10.221 -15.351 -4.788 1.00 50.00 H new ATOM 618 N ARG A 48 7.603 -11.937 -3.251 1.00 49.53 N ATOM 619 CA ARG A 48 7.094 -10.717 -2.637 1.00 50.07 C ATOM 620 C ARG A 48 6.447 -9.805 -3.672 1.00 50.51 C ATOM 621 O ARG A 48 6.013 -8.698 -3.355 1.00 49.49 O ATOM 622 CB ARG A 48 8.163 -9.985 -1.841 1.00 49.82 C ATOM 623 CG ARG A 48 8.684 -10.736 -0.627 1.00 49.82 C ATOM 624 CD ARG A 48 9.719 -10.005 0.150 1.00 50.20 C ATOM 625 NE ARG A 48 10.255 -10.741 1.283 1.00 49.30 N ATOM 626 CZ ARG A 48 11.219 -10.284 2.105 1.00 50.64 C ATOM 627 NH1 ARG A 48 11.781 -9.113 1.905 1.00 49.20 N ATOM 628 NH2 ARG A 48 11.603 -11.056 3.107 1.00 49.20 N ATOM 0 H ARG A 48 8.590 -11.900 -3.506 1.00 49.53 H new ATOM 0 HA ARG A 48 6.322 -11.016 -1.927 1.00 50.07 H new ATOM 0 HB2 ARG A 48 9.002 -9.766 -2.502 1.00 49.82 H new ATOM 0 HB3 ARG A 48 7.759 -9.028 -1.512 1.00 49.82 H new ATOM 0 HG2 ARG A 48 7.846 -10.963 0.032 1.00 49.82 H new ATOM 0 HG3 ARG A 48 9.099 -11.689 -0.955 1.00 49.82 H new ATOM 0 HD2 ARG A 48 10.540 -9.744 -0.518 1.00 50.20 H new ATOM 0 HD3 ARG A 48 9.291 -9.069 0.510 1.00 50.20 H new ATOM 0 HE ARG A 48 9.874 -11.669 1.469 1.00 49.30 H new ATOM 0 HH11 ARG A 48 11.488 -8.535 1.117 1.00 49.20 H new ATOM 0 HH12 ARG A 48 12.510 -8.782 2.538 1.00 49.20 H new ATOM 0 HH21 ARG A 48 11.171 -11.970 3.241 1.00 49.20 H new ATOM 0 HH22 ARG A 48 12.331 -10.737 3.746 1.00 49.20 H new ATOM 642 N TYR A 49 6.387 -10.278 -4.913 1.00 49.53 N ATOM 643 CA TYR A 49 5.765 -9.520 -5.992 1.00 50.07 C ATOM 644 C TYR A 49 4.357 -9.079 -5.614 1.00 50.51 C ATOM 645 O TYR A 49 3.936 -7.968 -5.939 1.00 49.49 O ATOM 646 CB TYR A 49 5.727 -10.350 -7.277 1.00 49.82 C ATOM 647 CG TYR A 49 4.836 -9.773 -8.354 1.00 50.00 C ATOM 648 CD1 TYR A 49 5.127 -8.551 -8.941 1.00 49.88 C ATOM 649 CD2 TYR A 49 3.706 -10.454 -8.782 1.00 49.88 C ATOM 650 CE1 TYR A 49 4.316 -8.019 -9.925 1.00 49.88 C ATOM 651 CE2 TYR A 49 2.888 -9.932 -9.765 1.00 49.88 C ATOM 652 CZ TYR A 49 3.196 -8.713 -10.335 1.00 50.11 C ATOM 653 OH TYR A 49 2.385 -8.190 -11.315 1.00 49.46 O ATOM 0 H TYR A 49 6.762 -11.183 -5.196 1.00 49.53 H new ATOM 0 HA TYR A 49 6.368 -8.628 -6.163 1.00 50.07 H new ATOM 0 HB2 TYR A 49 6.740 -10.442 -7.668 1.00 49.82 H new ATOM 0 HB3 TYR A 49 5.385 -11.357 -7.037 1.00 49.82 H new ATOM 0 HD1 TYR A 49 6.003 -8.005 -8.623 1.00 49.88 H new ATOM 0 HD2 TYR A 49 3.462 -11.408 -8.339 1.00 49.88 H new ATOM 0 HE1 TYR A 49 4.557 -7.065 -10.371 1.00 49.88 H new ATOM 0 HE2 TYR A 49 2.011 -10.475 -10.086 1.00 49.88 H new ATOM 0 HH TYR A 49 1.641 -8.805 -11.487 1.00 49.46 H new