USER MOD reduce.3.24.130724 H: found=0, std=0, add=285, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 287 hydrogens (2 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 1 ALA N :NH3+ -95:sc= 0.144 (180deg=0) USER MOD Set 1.2: A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 ASN : amide:sc= 0 K(o=0,f=-0.85) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 16 GLN : amide:sc= -0.257 K(o=-0.26,f=-1.8) USER MOD Single : A 17 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 19 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 30 MET CE :methyl 169:sc= 0 (180deg=-0.158) USER MOD Single : A 32 THR OG1 : rot 180:sc= 0 USER MOD Single : A 36 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -15.295 -2.057 8.168 1.00 1.00 N ATOM 2 CA ALA A 1 -16.205 -1.691 9.277 1.00 1.00 C ATOM 3 C ALA A 1 -17.431 -0.956 8.725 1.00 1.00 C ATOM 4 O ALA A 1 -17.320 -0.402 7.637 1.00 1.00 O ATOM 5 CB ALA A 1 -15.466 -0.843 10.325 1.00 1.00 C ATOM 0 H1 ALA A 1 -15.494 -3.031 7.863 1.00 1.00 H new ATOM 0 H2 ALA A 1 -15.442 -1.407 7.369 1.00 1.00 H new ATOM 0 H3 ALA A 1 -14.309 -1.990 8.492 1.00 1.00 H new ATOM 0 HA ALA A 1 -16.547 -2.600 9.773 1.00 1.00 H new ATOM 0 HB1 ALA A 1 -16.151 -0.584 11.132 1.00 1.00 H new ATOM 0 HB2 ALA A 1 -14.629 -1.412 10.729 1.00 1.00 H new ATOM 0 HB3 ALA A 1 -15.094 0.069 9.858 1.00 1.00 H new ATOM 13 N PRO A 2 -18.581 -0.957 9.435 1.00 1.00 N ATOM 14 CA PRO A 2 -19.803 -0.286 8.983 1.00 1.00 C ATOM 15 C PRO A 2 -19.779 1.237 9.164 1.00 1.00 C ATOM 16 O PRO A 2 -20.540 1.930 8.495 1.00 1.00 O ATOM 17 CB PRO A 2 -20.937 -0.884 9.819 1.00 1.00 C ATOM 18 CG PRO A 2 -20.259 -1.377 11.099 1.00 1.00 C ATOM 19 CD PRO A 2 -18.794 -1.604 10.723 1.00 1.00 C ATOM 0 HA PRO A 2 -19.923 -0.445 7.911 1.00 1.00 H new ATOM 0 HB2 PRO A 2 -21.702 -0.139 10.038 1.00 1.00 H new ATOM 0 HB3 PRO A 2 -21.429 -1.701 9.292 1.00 1.00 H new ATOM 0 HG2 PRO A 2 -20.350 -0.642 11.899 1.00 1.00 H new ATOM 0 HG3 PRO A 2 -20.719 -2.298 11.458 1.00 1.00 H new ATOM 0 HD2 PRO A 2 -18.132 -1.184 11.480 1.00 1.00 H new ATOM 0 HD3 PRO A 2 -18.572 -2.669 10.661 1.00 1.00 H new ATOM 27 N LEU A 3 -18.933 1.751 10.067 1.00 1.00 N ATOM 28 CA LEU A 3 -18.693 3.177 10.270 1.00 1.00 C ATOM 29 C LEU A 3 -18.224 3.830 8.957 1.00 1.00 C ATOM 30 O LEU A 3 -17.068 3.701 8.568 1.00 1.00 O ATOM 31 CB LEU A 3 -17.690 3.392 11.430 1.00 1.00 C ATOM 32 CG LEU A 3 -18.258 4.039 12.709 1.00 1.00 C ATOM 33 CD1 LEU A 3 -18.827 5.436 12.440 1.00 1.00 C ATOM 34 CD2 LEU A 3 -19.318 3.174 13.403 1.00 1.00 C ATOM 0 H LEU A 3 -18.382 1.164 10.693 1.00 1.00 H new ATOM 0 HA LEU A 3 -19.624 3.666 10.557 1.00 1.00 H new ATOM 0 HB2 LEU A 3 -17.261 2.426 11.696 1.00 1.00 H new ATOM 0 HB3 LEU A 3 -16.872 4.014 11.065 1.00 1.00 H new ATOM 0 HG LEU A 3 -17.408 4.127 13.386 1.00 1.00 H new ATOM 0 HD11 LEU A 3 -19.216 5.855 13.368 1.00 1.00 H new ATOM 0 HD12 LEU A 3 -18.039 6.082 12.053 1.00 1.00 H new ATOM 0 HD13 LEU A 3 -19.631 5.366 11.708 1.00 1.00 H new ATOM 0 HD21 LEU A 3 -19.677 3.686 14.296 1.00 1.00 H new ATOM 0 HD22 LEU A 3 -20.152 3.004 12.722 1.00 1.00 H new ATOM 0 HD23 LEU A 3 -18.879 2.217 13.685 1.00 1.00 H new ATOM 46 N GLU A 4 -19.158 4.485 8.263 1.00 1.00 N ATOM 47 CA GLU A 4 -18.944 5.284 7.050 1.00 1.00 C ATOM 48 C GLU A 4 -18.078 6.536 7.305 1.00 1.00 C ATOM 49 O GLU A 4 -17.072 6.710 6.618 1.00 1.00 O ATOM 50 CB GLU A 4 -20.318 5.658 6.448 1.00 1.00 C ATOM 51 CG GLU A 4 -20.634 4.933 5.131 1.00 1.00 C ATOM 52 CD GLU A 4 -20.114 5.702 3.910 1.00 1.00 C ATOM 53 OE1 GLU A 4 -18.923 6.076 3.933 1.00 1.00 O ATOM 54 OE2 GLU A 4 -20.924 5.925 2.982 1.00 1.00 O ATOM 0 H GLU A 4 -20.138 4.473 8.546 1.00 1.00 H new ATOM 0 HA GLU A 4 -18.383 4.681 6.336 1.00 1.00 H new ATOM 0 HB2 GLU A 4 -21.097 5.429 7.175 1.00 1.00 H new ATOM 0 HB3 GLU A 4 -20.349 6.734 6.276 1.00 1.00 H new ATOM 0 HG2 GLU A 4 -20.188 3.938 5.149 1.00 1.00 H new ATOM 0 HG3 GLU A 4 -21.712 4.798 5.042 1.00 1.00 H new ATOM 61 N PRO A 5 -18.423 7.424 8.268 1.00 1.00 N ATOM 62 CA PRO A 5 -17.557 8.536 8.645 1.00 1.00 C ATOM 63 C PRO A 5 -16.324 8.046 9.426 1.00 1.00 C ATOM 64 O PRO A 5 -16.122 6.846 9.591 1.00 1.00 O ATOM 65 CB PRO A 5 -18.451 9.489 9.448 1.00 1.00 C ATOM 66 CG PRO A 5 -19.565 8.613 10.018 1.00 1.00 C ATOM 67 CD PRO A 5 -19.582 7.358 9.151 1.00 1.00 C ATOM 0 HA PRO A 5 -17.137 9.050 7.780 1.00 1.00 H new ATOM 0 HB2 PRO A 5 -17.889 9.978 10.244 1.00 1.00 H new ATOM 0 HB3 PRO A 5 -18.856 10.277 8.813 1.00 1.00 H new ATOM 0 HG2 PRO A 5 -19.374 8.366 11.062 1.00 1.00 H new ATOM 0 HG3 PRO A 5 -20.525 9.127 9.983 1.00 1.00 H new ATOM 0 HD2 PRO A 5 -19.542 6.462 9.771 1.00 1.00 H new ATOM 0 HD3 PRO A 5 -20.504 7.304 8.572 1.00 1.00 H new ATOM 75 N GLU A 6 -15.492 8.986 9.908 1.00 1.00 N ATOM 76 CA GLU A 6 -14.275 8.725 10.707 1.00 1.00 C ATOM 77 C GLU A 6 -13.344 7.655 10.097 1.00 1.00 C ATOM 78 O GLU A 6 -12.651 6.919 10.799 1.00 1.00 O ATOM 79 CB GLU A 6 -14.619 8.518 12.203 1.00 1.00 C ATOM 80 CG GLU A 6 -15.629 7.400 12.504 1.00 1.00 C ATOM 81 CD GLU A 6 -15.789 7.130 14.004 1.00 1.00 C ATOM 82 OE1 GLU A 6 -16.128 8.087 14.737 1.00 1.00 O ATOM 83 OE2 GLU A 6 -15.583 5.963 14.405 1.00 1.00 O ATOM 0 H GLU A 6 -15.651 9.981 9.749 1.00 1.00 H new ATOM 0 HA GLU A 6 -13.663 9.626 10.665 1.00 1.00 H new ATOM 0 HB2 GLU A 6 -13.697 8.305 12.743 1.00 1.00 H new ATOM 0 HB3 GLU A 6 -15.012 9.454 12.600 1.00 1.00 H new ATOM 0 HG2 GLU A 6 -16.598 7.669 12.083 1.00 1.00 H new ATOM 0 HG3 GLU A 6 -15.309 6.484 12.007 1.00 1.00 H new ATOM 90 N TYR A 7 -13.320 7.585 8.761 1.00 1.00 N ATOM 91 CA TYR A 7 -12.659 6.531 8.002 1.00 1.00 C ATOM 92 C TYR A 7 -11.228 6.932 7.597 1.00 1.00 C ATOM 93 O TYR A 7 -10.935 8.124 7.445 1.00 1.00 O ATOM 94 CB TYR A 7 -13.542 6.177 6.785 1.00 1.00 C ATOM 95 CG TYR A 7 -13.710 4.689 6.538 1.00 1.00 C ATOM 96 CD1 TYR A 7 -14.126 3.853 7.594 1.00 1.00 C ATOM 97 CD2 TYR A 7 -13.454 4.136 5.266 1.00 1.00 C ATOM 98 CE1 TYR A 7 -14.228 2.465 7.403 1.00 1.00 C ATOM 99 CE2 TYR A 7 -13.580 2.746 5.063 1.00 1.00 C ATOM 100 CZ TYR A 7 -13.948 1.909 6.139 1.00 1.00 C ATOM 101 OH TYR A 7 -13.983 0.558 5.979 1.00 1.00 O ATOM 0 H TYR A 7 -13.773 8.280 8.168 1.00 1.00 H new ATOM 0 HA TYR A 7 -12.546 5.644 8.625 1.00 1.00 H new ATOM 0 HB2 TYR A 7 -14.527 6.622 6.926 1.00 1.00 H new ATOM 0 HB3 TYR A 7 -13.110 6.633 5.894 1.00 1.00 H new ATOM 0 HD1 TYR A 7 -14.368 4.282 8.555 1.00 1.00 H new ATOM 0 HD2 TYR A 7 -13.161 4.777 4.447 1.00 1.00 H new ATOM 0 HE1 TYR A 7 -14.520 1.826 8.223 1.00 1.00 H new ATOM 0 HE2 TYR A 7 -13.395 2.323 4.087 1.00 1.00 H new ATOM 0 HH TYR A 7 -13.768 0.333 5.050 1.00 1.00 H new ATOM 111 N PRO A 8 -10.311 5.959 7.413 1.00 1.00 N ATOM 112 CA PRO A 8 -8.972 6.239 6.914 1.00 1.00 C ATOM 113 C PRO A 8 -9.012 6.608 5.424 1.00 1.00 C ATOM 114 O PRO A 8 -9.720 5.983 4.633 1.00 1.00 O ATOM 115 CB PRO A 8 -8.153 4.977 7.189 1.00 1.00 C ATOM 116 CG PRO A 8 -9.175 3.847 7.312 1.00 1.00 C ATOM 117 CD PRO A 8 -10.514 4.528 7.585 1.00 1.00 C ATOM 0 HA PRO A 8 -8.519 7.098 7.409 1.00 1.00 H new ATOM 0 HB2 PRO A 8 -7.448 4.783 6.381 1.00 1.00 H new ATOM 0 HB3 PRO A 8 -7.569 5.079 8.104 1.00 1.00 H new ATOM 0 HG2 PRO A 8 -9.216 3.255 6.398 1.00 1.00 H new ATOM 0 HG3 PRO A 8 -8.910 3.166 8.121 1.00 1.00 H new ATOM 0 HD2 PRO A 8 -11.279 4.163 6.899 1.00 1.00 H new ATOM 0 HD3 PRO A 8 -10.859 4.307 8.595 1.00 1.00 H new ATOM 125 N GLY A 9 -8.216 7.619 5.064 1.00 1.00 N ATOM 126 CA GLY A 9 -8.023 8.109 3.699 1.00 1.00 C ATOM 127 C GLY A 9 -6.669 7.691 3.112 1.00 1.00 C ATOM 128 O GLY A 9 -5.927 6.914 3.712 1.00 1.00 O ATOM 0 H GLY A 9 -7.665 8.140 5.747 1.00 1.00 H new ATOM 0 HA2 GLY A 9 -8.824 7.730 3.064 1.00 1.00 H new ATOM 0 HA3 GLY A 9 -8.098 9.196 3.692 1.00 1.00 H new ATOM 132 N ASP A 10 -6.327 8.262 1.950 1.00 1.00 N ATOM 133 CA ASP A 10 -5.130 7.920 1.170 1.00 1.00 C ATOM 134 C ASP A 10 -4.236 9.156 0.951 1.00 1.00 C ATOM 135 O ASP A 10 -4.209 9.754 -0.131 1.00 1.00 O ATOM 136 CB ASP A 10 -5.527 7.274 -0.169 1.00 1.00 C ATOM 137 CG ASP A 10 -6.472 6.079 -0.028 1.00 1.00 C ATOM 138 OD1 ASP A 10 -6.015 5.060 0.533 1.00 1.00 O ATOM 139 OD2 ASP A 10 -7.622 6.193 -0.514 1.00 1.00 O ATOM 0 H ASP A 10 -6.889 8.993 1.515 1.00 1.00 H new ATOM 0 HA ASP A 10 -4.548 7.194 1.738 1.00 1.00 H new ATOM 0 HB2 ASP A 10 -6.002 8.027 -0.797 1.00 1.00 H new ATOM 0 HB3 ASP A 10 -4.624 6.951 -0.686 1.00 1.00 H new ATOM 144 N ASN A 11 -3.503 9.562 1.995 1.00 1.00 N ATOM 145 CA ASN A 11 -2.594 10.710 1.951 1.00 1.00 C ATOM 146 C ASN A 11 -1.562 10.645 3.085 1.00 1.00 C ATOM 147 O ASN A 11 -1.804 11.155 4.180 1.00 1.00 O ATOM 148 CB ASN A 11 -3.407 12.017 2.017 1.00 1.00 C ATOM 149 CG ASN A 11 -2.561 13.253 1.738 1.00 1.00 C ATOM 150 OD1 ASN A 11 -1.422 13.201 1.298 1.00 1.00 O ATOM 151 ND2 ASN A 11 -3.110 14.424 1.979 1.00 1.00 N ATOM 0 H ASN A 11 -3.526 9.097 2.902 1.00 1.00 H new ATOM 0 HA ASN A 11 -2.043 10.684 1.011 1.00 1.00 H new ATOM 0 HB2 ASN A 11 -4.222 11.969 1.295 1.00 1.00 H new ATOM 0 HB3 ASN A 11 -3.861 12.108 3.004 1.00 1.00 H new ATOM 0 HD21 ASN A 11 -2.585 15.280 1.799 1.00 1.00 H new ATOM 0 HD22 ASN A 11 -4.060 14.476 2.346 1.00 1.00 H new ATOM 158 N ALA A 12 -0.425 9.996 2.835 1.00 1.00 N ATOM 159 CA ALA A 12 0.684 9.936 3.775 1.00 1.00 C ATOM 160 C ALA A 12 1.988 9.597 3.042 1.00 1.00 C ATOM 161 O ALA A 12 1.992 9.415 1.824 1.00 1.00 O ATOM 162 CB ALA A 12 0.368 8.909 4.870 1.00 1.00 C ATOM 0 H ALA A 12 -0.250 9.494 1.965 1.00 1.00 H new ATOM 0 HA ALA A 12 0.819 10.910 4.245 1.00 1.00 H new ATOM 0 HB1 ALA A 12 1.198 8.862 5.575 1.00 1.00 H new ATOM 0 HB2 ALA A 12 -0.539 9.206 5.396 1.00 1.00 H new ATOM 0 HB3 ALA A 12 0.221 7.928 4.418 1.00 1.00 H new ATOM 168 N THR A 13 3.081 9.486 3.802 1.00 1.00 N ATOM 169 CA THR A 13 4.414 9.121 3.317 1.00 1.00 C ATOM 170 C THR A 13 4.395 7.851 2.446 1.00 1.00 C ATOM 171 O THR A 13 3.622 6.924 2.723 1.00 1.00 O ATOM 172 CB THR A 13 5.358 8.917 4.514 1.00 1.00 C ATOM 173 OG1 THR A 13 4.797 8.005 5.432 1.00 1.00 O ATOM 174 CG2 THR A 13 5.597 10.211 5.291 1.00 1.00 C ATOM 0 H THR A 13 3.061 9.654 4.808 1.00 1.00 H new ATOM 0 HA THR A 13 4.770 9.938 2.689 1.00 1.00 H new ATOM 0 HB THR A 13 6.296 8.552 4.096 1.00 1.00 H new ATOM 0 HG1 THR A 13 5.409 7.883 6.188 1.00 1.00 H new ATOM 0 HG21 THR A 13 6.270 10.015 6.126 1.00 1.00 H new ATOM 0 HG22 THR A 13 6.045 10.954 4.631 1.00 1.00 H new ATOM 0 HG23 THR A 13 4.647 10.588 5.671 1.00 1.00 H new ATOM 182 N PRO A 14 5.302 7.732 1.453 1.00 1.00 N ATOM 183 CA PRO A 14 5.327 6.585 0.547 1.00 1.00 C ATOM 184 C PRO A 14 5.732 5.278 1.248 1.00 1.00 C ATOM 185 O PRO A 14 5.549 4.207 0.680 1.00 1.00 O ATOM 186 CB PRO A 14 6.273 6.974 -0.596 1.00 1.00 C ATOM 187 CG PRO A 14 7.178 8.060 -0.016 1.00 1.00 C ATOM 188 CD PRO A 14 6.408 8.641 1.171 1.00 1.00 C ATOM 0 HA PRO A 14 4.330 6.368 0.165 1.00 1.00 H new ATOM 0 HB2 PRO A 14 6.854 6.117 -0.935 1.00 1.00 H new ATOM 0 HB3 PRO A 14 5.718 7.343 -1.458 1.00 1.00 H new ATOM 0 HG2 PRO A 14 8.135 7.646 0.302 1.00 1.00 H new ATOM 0 HG3 PRO A 14 7.394 8.829 -0.758 1.00 1.00 H new ATOM 0 HD2 PRO A 14 7.058 8.738 2.041 1.00 1.00 H new ATOM 0 HD3 PRO A 14 6.036 9.639 0.938 1.00 1.00 H new ATOM 196 N GLU A 15 6.214 5.345 2.499 1.00 1.00 N ATOM 197 CA GLU A 15 6.437 4.184 3.365 1.00 1.00 C ATOM 198 C GLU A 15 5.157 3.671 4.052 1.00 1.00 C ATOM 199 O GLU A 15 5.135 2.524 4.495 1.00 1.00 O ATOM 200 CB GLU A 15 7.549 4.486 4.399 1.00 1.00 C ATOM 201 CG GLU A 15 7.167 5.473 5.521 1.00 1.00 C ATOM 202 CD GLU A 15 8.242 5.609 6.630 1.00 1.00 C ATOM 203 OE1 GLU A 15 8.697 4.578 7.201 1.00 1.00 O ATOM 204 OE2 GLU A 15 8.595 6.774 6.926 1.00 1.00 O ATOM 0 H GLU A 15 6.464 6.229 2.943 1.00 1.00 H new ATOM 0 HA GLU A 15 6.766 3.372 2.716 1.00 1.00 H new ATOM 0 HB2 GLU A 15 7.859 3.547 4.856 1.00 1.00 H new ATOM 0 HB3 GLU A 15 8.414 4.884 3.869 1.00 1.00 H new ATOM 0 HG2 GLU A 15 6.985 6.454 5.082 1.00 1.00 H new ATOM 0 HG3 GLU A 15 6.230 5.148 5.974 1.00 1.00 H new ATOM 211 N GLN A 16 4.089 4.482 4.132 1.00 1.00 N ATOM 212 CA GLN A 16 2.857 4.121 4.843 1.00 1.00 C ATOM 213 C GLN A 16 1.834 3.515 3.883 1.00 1.00 C ATOM 214 O GLN A 16 1.294 2.441 4.148 1.00 1.00 O ATOM 215 CB GLN A 16 2.273 5.348 5.561 1.00 1.00 C ATOM 216 CG GLN A 16 1.296 4.922 6.674 1.00 1.00 C ATOM 217 CD GLN A 16 0.712 6.100 7.453 1.00 1.00 C ATOM 218 OE1 GLN A 16 1.134 7.235 7.341 1.00 1.00 O ATOM 219 NE2 GLN A 16 -0.287 5.874 8.282 1.00 1.00 N ATOM 0 H GLN A 16 4.058 5.407 3.704 1.00 1.00 H new ATOM 0 HA GLN A 16 3.101 3.368 5.593 1.00 1.00 H new ATOM 0 HB2 GLN A 16 3.080 5.942 5.989 1.00 1.00 H new ATOM 0 HB3 GLN A 16 1.756 5.983 4.842 1.00 1.00 H new ATOM 0 HG2 GLN A 16 0.481 4.349 6.232 1.00 1.00 H new ATOM 0 HG3 GLN A 16 1.813 4.259 7.367 1.00 1.00 H new ATOM 0 HE21 GLN A 16 -0.656 4.929 8.391 1.00 1.00 H new ATOM 0 HE22 GLN A 16 -0.692 6.644 8.815 1.00 1.00 H new ATOM 228 N MET A 17 1.597 4.178 2.742 1.00 1.00 N ATOM 229 CA MET A 17 0.716 3.662 1.690 1.00 1.00 C ATOM 230 C MET A 17 1.214 2.319 1.135 1.00 1.00 C ATOM 231 O MET A 17 0.403 1.504 0.709 1.00 1.00 O ATOM 232 CB MET A 17 0.553 4.718 0.581 1.00 1.00 C ATOM 233 CG MET A 17 -0.886 4.810 0.055 1.00 1.00 C ATOM 234 SD MET A 17 -1.435 3.459 -1.023 1.00 1.00 S ATOM 235 CE MET A 17 -2.974 4.180 -1.655 1.00 1.00 C ATOM 0 H MET A 17 2.011 5.085 2.525 1.00 1.00 H new ATOM 0 HA MET A 17 -0.264 3.467 2.125 1.00 1.00 H new ATOM 0 HB2 MET A 17 0.858 5.692 0.965 1.00 1.00 H new ATOM 0 HB3 MET A 17 1.222 4.477 -0.245 1.00 1.00 H new ATOM 0 HG2 MET A 17 -1.560 4.861 0.910 1.00 1.00 H new ATOM 0 HG3 MET A 17 -0.992 5.748 -0.491 1.00 1.00 H new ATOM 0 HE1 MET A 17 -3.450 3.479 -2.340 1.00 1.00 H new ATOM 0 HE2 MET A 17 -3.647 4.388 -0.823 1.00 1.00 H new ATOM 0 HE3 MET A 17 -2.752 5.108 -2.182 1.00 1.00 H new ATOM 245 N ALA A 18 2.521 2.031 1.245 1.00 1.00 N ATOM 246 CA ALA A 18 3.124 0.755 0.864 1.00 1.00 C ATOM 247 C ALA A 18 2.436 -0.456 1.529 1.00 1.00 C ATOM 248 O ALA A 18 2.330 -1.517 0.914 1.00 1.00 O ATOM 249 CB ALA A 18 4.622 0.801 1.204 1.00 1.00 C ATOM 0 H ALA A 18 3.199 2.699 1.611 1.00 1.00 H new ATOM 0 HA ALA A 18 2.987 0.616 -0.208 1.00 1.00 H new ATOM 0 HB1 ALA A 18 5.087 -0.145 0.926 1.00 1.00 H new ATOM 0 HB2 ALA A 18 5.095 1.614 0.654 1.00 1.00 H new ATOM 0 HB3 ALA A 18 4.747 0.966 2.274 1.00 1.00 H new ATOM 255 N GLN A 19 1.921 -0.285 2.757 1.00 1.00 N ATOM 256 CA GLN A 19 1.158 -1.294 3.495 1.00 1.00 C ATOM 257 C GLN A 19 -0.236 -1.501 2.883 1.00 1.00 C ATOM 258 O GLN A 19 -0.560 -2.607 2.456 1.00 1.00 O ATOM 259 CB GLN A 19 1.089 -0.891 4.985 1.00 1.00 C ATOM 260 CG GLN A 19 1.909 -1.816 5.899 1.00 1.00 C ATOM 261 CD GLN A 19 1.037 -2.851 6.602 1.00 1.00 C ATOM 262 OE1 GLN A 19 0.400 -3.691 5.986 1.00 1.00 O ATOM 263 NE2 GLN A 19 0.986 -2.830 7.921 1.00 1.00 N ATOM 0 H GLN A 19 2.029 0.587 3.276 1.00 1.00 H new ATOM 0 HA GLN A 19 1.666 -2.255 3.422 1.00 1.00 H new ATOM 0 HB2 GLN A 19 1.450 0.132 5.096 1.00 1.00 H new ATOM 0 HB3 GLN A 19 0.048 -0.899 5.309 1.00 1.00 H new ATOM 0 HG2 GLN A 19 2.670 -2.326 5.309 1.00 1.00 H new ATOM 0 HG3 GLN A 19 2.432 -1.217 6.645 1.00 1.00 H new ATOM 0 HE21 GLN A 19 1.516 -2.131 8.441 1.00 1.00 H new ATOM 0 HE22 GLN A 19 0.417 -3.513 8.420 1.00 1.00 H new ATOM 272 N TYR A 20 -1.049 -0.440 2.795 1.00 1.00 N ATOM 273 CA TYR A 20 -2.374 -0.494 2.167 1.00 1.00 C ATOM 274 C TYR A 20 -2.318 -0.974 0.708 1.00 1.00 C ATOM 275 O TYR A 20 -3.134 -1.798 0.297 1.00 1.00 O ATOM 276 CB TYR A 20 -3.056 0.881 2.251 1.00 1.00 C ATOM 277 CG TYR A 20 -4.007 1.060 3.421 1.00 1.00 C ATOM 278 CD1 TYR A 20 -5.048 0.129 3.629 1.00 1.00 C ATOM 279 CD2 TYR A 20 -3.907 2.196 4.249 1.00 1.00 C ATOM 280 CE1 TYR A 20 -5.981 0.331 4.661 1.00 1.00 C ATOM 281 CE2 TYR A 20 -4.852 2.412 5.272 1.00 1.00 C ATOM 282 CZ TYR A 20 -5.894 1.480 5.474 1.00 1.00 C ATOM 283 OH TYR A 20 -6.842 1.702 6.421 1.00 1.00 O ATOM 0 H TYR A 20 -0.805 0.481 3.158 1.00 1.00 H new ATOM 0 HA TYR A 20 -2.961 -1.227 2.720 1.00 1.00 H new ATOM 0 HB2 TYR A 20 -2.284 1.649 2.310 1.00 1.00 H new ATOM 0 HB3 TYR A 20 -3.607 1.053 1.326 1.00 1.00 H new ATOM 0 HD1 TYR A 20 -5.128 -0.741 2.994 1.00 1.00 H new ATOM 0 HD2 TYR A 20 -3.104 2.903 4.099 1.00 1.00 H new ATOM 0 HE1 TYR A 20 -6.764 -0.393 4.831 1.00 1.00 H new ATOM 0 HE2 TYR A 20 -4.780 3.288 5.900 1.00 1.00 H new ATOM 0 HH TYR A 20 -6.640 2.534 6.897 1.00 1.00 H new ATOM 293 N ALA A 21 -1.333 -0.520 -0.071 1.00 1.00 N ATOM 294 CA ALA A 21 -1.093 -0.988 -1.432 1.00 1.00 C ATOM 295 C ALA A 21 -0.802 -2.500 -1.481 1.00 1.00 C ATOM 296 O ALA A 21 -1.371 -3.212 -2.314 1.00 1.00 O ATOM 297 CB ALA A 21 0.052 -0.162 -2.027 1.00 1.00 C ATOM 0 H ALA A 21 -0.671 0.194 0.234 1.00 1.00 H new ATOM 0 HA ALA A 21 -1.993 -0.846 -2.030 1.00 1.00 H new ATOM 0 HB1 ALA A 21 0.249 -0.495 -3.046 1.00 1.00 H new ATOM 0 HB2 ALA A 21 -0.227 0.892 -2.037 1.00 1.00 H new ATOM 0 HB3 ALA A 21 0.949 -0.294 -1.422 1.00 1.00 H new ATOM 303 N ALA A 22 0.029 -3.007 -0.557 1.00 1.00 N ATOM 304 CA ALA A 22 0.259 -4.439 -0.364 1.00 1.00 C ATOM 305 C ALA A 22 -0.975 -5.203 0.159 1.00 1.00 C ATOM 306 O ALA A 22 -0.990 -6.433 0.089 1.00 1.00 O ATOM 307 CB ALA A 22 1.449 -4.633 0.584 1.00 1.00 C ATOM 0 H ALA A 22 0.565 -2.422 0.084 1.00 1.00 H new ATOM 0 HA ALA A 22 0.474 -4.863 -1.345 1.00 1.00 H new ATOM 0 HB1 ALA A 22 1.626 -5.698 0.732 1.00 1.00 H new ATOM 0 HB2 ALA A 22 2.338 -4.174 0.151 1.00 1.00 H new ATOM 0 HB3 ALA A 22 1.230 -4.165 1.544 1.00 1.00 H new ATOM 313 N GLU A 23 -2.007 -4.522 0.669 1.00 1.00 N ATOM 314 CA GLU A 23 -3.325 -5.101 0.952 1.00 1.00 C ATOM 315 C GLU A 23 -4.201 -5.115 -0.312 1.00 1.00 C ATOM 316 O GLU A 23 -4.821 -6.138 -0.609 1.00 1.00 O ATOM 317 CB GLU A 23 -4.013 -4.356 2.115 1.00 1.00 C ATOM 318 CG GLU A 23 -4.912 -5.318 2.917 1.00 1.00 C ATOM 319 CD GLU A 23 -5.807 -4.623 3.963 1.00 1.00 C ATOM 320 OE1 GLU A 23 -6.437 -3.604 3.606 1.00 1.00 O ATOM 321 OE2 GLU A 23 -5.906 -5.142 5.101 1.00 1.00 O ATOM 0 H GLU A 23 -1.948 -3.531 0.902 1.00 1.00 H new ATOM 0 HA GLU A 23 -3.185 -6.136 1.263 1.00 1.00 H new ATOM 0 HB2 GLU A 23 -3.260 -3.920 2.772 1.00 1.00 H new ATOM 0 HB3 GLU A 23 -4.610 -3.532 1.724 1.00 1.00 H new ATOM 0 HG2 GLU A 23 -5.545 -5.869 2.222 1.00 1.00 H new ATOM 0 HG3 GLU A 23 -4.282 -6.049 3.423 1.00 1.00 H new ATOM 328 N LEU A 24 -4.196 -4.034 -1.108 1.00 1.00 N ATOM 329 CA LEU A 24 -4.977 -3.920 -2.345 1.00 1.00 C ATOM 330 C LEU A 24 -4.685 -5.051 -3.332 1.00 1.00 C ATOM 331 O LEU A 24 -5.621 -5.623 -3.887 1.00 1.00 O ATOM 332 CB LEU A 24 -4.761 -2.545 -3.017 1.00 1.00 C ATOM 333 CG LEU A 24 -6.032 -1.685 -3.149 1.00 1.00 C ATOM 334 CD1 LEU A 24 -7.117 -2.352 -4.004 1.00 1.00 C ATOM 335 CD2 LEU A 24 -6.594 -1.309 -1.776 1.00 1.00 C ATOM 0 H LEU A 24 -3.640 -3.203 -0.905 1.00 1.00 H new ATOM 0 HA LEU A 24 -6.025 -4.008 -2.057 1.00 1.00 H new ATOM 0 HB2 LEU A 24 -4.020 -1.988 -2.443 1.00 1.00 H new ATOM 0 HB3 LEU A 24 -4.341 -2.704 -4.010 1.00 1.00 H new ATOM 0 HG LEU A 24 -5.729 -0.775 -3.667 1.00 1.00 H new ATOM 0 HD11 LEU A 24 -7.988 -1.699 -4.061 1.00 1.00 H new ATOM 0 HD12 LEU A 24 -6.731 -2.530 -5.008 1.00 1.00 H new ATOM 0 HD13 LEU A 24 -7.404 -3.301 -3.552 1.00 1.00 H new ATOM 0 HD21 LEU A 24 -7.490 -0.702 -1.904 1.00 1.00 H new ATOM 0 HD22 LEU A 24 -6.845 -2.215 -1.225 1.00 1.00 H new ATOM 0 HD23 LEU A 24 -5.848 -0.741 -1.220 1.00 1.00 H new ATOM 347 N ARG A 25 -3.407 -5.423 -3.507 1.00 1.00 N ATOM 348 CA ARG A 25 -3.000 -6.592 -4.305 1.00 1.00 C ATOM 349 C ARG A 25 -3.779 -7.857 -3.927 1.00 1.00 C ATOM 350 O ARG A 25 -4.190 -8.621 -4.800 1.00 1.00 O ATOM 351 CB ARG A 25 -1.483 -6.807 -4.161 1.00 1.00 C ATOM 352 CG ARG A 25 -1.044 -8.140 -4.791 1.00 1.00 C ATOM 353 CD ARG A 25 0.475 -8.307 -4.828 1.00 1.00 C ATOM 354 NE ARG A 25 0.862 -9.168 -5.960 1.00 1.00 N ATOM 355 CZ ARG A 25 2.002 -9.822 -6.127 1.00 1.00 C ATOM 356 NH1 ARG A 25 2.933 -9.844 -5.199 1.00 1.00 N ATOM 357 NH2 ARG A 25 2.224 -10.468 -7.246 1.00 1.00 N ATOM 0 H ARG A 25 -2.622 -4.918 -3.096 1.00 1.00 H new ATOM 0 HA ARG A 25 -3.238 -6.389 -5.349 1.00 1.00 H new ATOM 0 HB2 ARG A 25 -0.950 -5.984 -4.638 1.00 1.00 H new ATOM 0 HB3 ARG A 25 -1.210 -6.794 -3.106 1.00 1.00 H new ATOM 0 HG2 ARG A 25 -1.482 -8.964 -4.228 1.00 1.00 H new ATOM 0 HG3 ARG A 25 -1.437 -8.203 -5.806 1.00 1.00 H new ATOM 0 HD2 ARG A 25 0.954 -7.332 -4.922 1.00 1.00 H new ATOM 0 HD3 ARG A 25 0.824 -8.744 -3.892 1.00 1.00 H new ATOM 0 HE ARG A 25 0.170 -9.273 -6.702 1.00 1.00 H new ATOM 0 HH11 ARG A 25 2.788 -9.348 -4.320 1.00 1.00 H new ATOM 0 HH12 ARG A 25 3.800 -10.357 -5.358 1.00 1.00 H new ATOM 0 HH21 ARG A 25 1.520 -10.466 -7.984 1.00 1.00 H new ATOM 0 HH22 ARG A 25 3.100 -10.973 -7.378 1.00 1.00 H new ATOM 371 N ARG A 26 -3.955 -8.084 -2.624 1.00 1.00 N ATOM 372 CA ARG A 26 -4.651 -9.251 -2.069 1.00 1.00 C ATOM 373 C ARG A 26 -6.153 -9.081 -2.253 1.00 1.00 C ATOM 374 O ARG A 26 -6.813 -9.983 -2.764 1.00 1.00 O ATOM 375 CB ARG A 26 -4.297 -9.470 -0.585 1.00 1.00 C ATOM 376 CG ARG A 26 -2.891 -8.981 -0.205 1.00 1.00 C ATOM 377 CD ARG A 26 -2.436 -9.525 1.150 1.00 1.00 C ATOM 378 NE ARG A 26 -1.656 -8.527 1.906 1.00 1.00 N ATOM 379 CZ ARG A 26 -1.297 -8.630 3.181 1.00 1.00 C ATOM 380 NH1 ARG A 26 -1.508 -9.740 3.854 1.00 1.00 N ATOM 381 NH2 ARG A 26 -0.718 -7.633 3.808 1.00 1.00 N ATOM 0 H ARG A 26 -3.610 -7.447 -1.906 1.00 1.00 H new ATOM 0 HA ARG A 26 -4.323 -10.140 -2.608 1.00 1.00 H new ATOM 0 HB2 ARG A 26 -5.031 -8.954 0.034 1.00 1.00 H new ATOM 0 HB3 ARG A 26 -4.377 -10.532 -0.355 1.00 1.00 H new ATOM 0 HG2 ARG A 26 -2.182 -9.287 -0.974 1.00 1.00 H new ATOM 0 HG3 ARG A 26 -2.882 -7.891 -0.179 1.00 1.00 H new ATOM 0 HD2 ARG A 26 -3.307 -9.823 1.733 1.00 1.00 H new ATOM 0 HD3 ARG A 26 -1.832 -10.420 0.998 1.00 1.00 H new ATOM 0 HE ARG A 26 -1.367 -7.685 1.407 1.00 1.00 H new ATOM 0 HH11 ARG A 26 -1.953 -10.536 3.398 1.00 1.00 H new ATOM 0 HH12 ARG A 26 -1.227 -9.804 4.832 1.00 1.00 H new ATOM 0 HH21 ARG A 26 -0.536 -6.758 3.316 1.00 1.00 H new ATOM 0 HH22 ARG A 26 -0.450 -7.733 4.787 1.00 1.00 H new ATOM 395 N TYR A 27 -6.656 -7.891 -1.901 1.00 1.00 N ATOM 396 CA TYR A 27 -8.049 -7.487 -2.053 1.00 1.00 C ATOM 397 C TYR A 27 -8.547 -7.711 -3.479 1.00 1.00 C ATOM 398 O TYR A 27 -9.621 -8.266 -3.651 1.00 1.00 O ATOM 399 CB TYR A 27 -8.224 -6.023 -1.620 1.00 1.00 C ATOM 400 CG TYR A 27 -9.601 -5.701 -1.065 1.00 1.00 C ATOM 401 CD1 TYR A 27 -10.053 -6.375 0.086 1.00 1.00 C ATOM 402 CD2 TYR A 27 -10.406 -4.707 -1.658 1.00 1.00 C ATOM 403 CE1 TYR A 27 -11.303 -6.062 0.648 1.00 1.00 C ATOM 404 CE2 TYR A 27 -11.650 -4.372 -1.085 1.00 1.00 C ATOM 405 CZ TYR A 27 -12.096 -5.046 0.075 1.00 1.00 C ATOM 406 OH TYR A 27 -13.266 -4.696 0.675 1.00 1.00 O ATOM 0 H TYR A 27 -6.078 -7.160 -1.488 1.00 1.00 H new ATOM 0 HA TYR A 27 -8.660 -8.114 -1.404 1.00 1.00 H new ATOM 0 HB2 TYR A 27 -7.475 -5.787 -0.864 1.00 1.00 H new ATOM 0 HB3 TYR A 27 -8.028 -5.376 -2.475 1.00 1.00 H new ATOM 0 HD1 TYR A 27 -9.436 -7.137 0.539 1.00 1.00 H new ATOM 0 HD2 TYR A 27 -10.070 -4.202 -2.551 1.00 1.00 H new ATOM 0 HE1 TYR A 27 -11.655 -6.598 1.517 1.00 1.00 H new ATOM 0 HE2 TYR A 27 -12.261 -3.602 -1.532 1.00 1.00 H new ATOM 0 HH TYR A 27 -13.696 -3.981 0.161 1.00 1.00 H new ATOM 416 N ILE A 28 -7.745 -7.364 -4.492 1.00 1.00 N ATOM 417 CA ILE A 28 -7.999 -7.616 -5.915 1.00 1.00 C ATOM 418 C ILE A 28 -8.271 -9.098 -6.198 1.00 1.00 C ATOM 419 O ILE A 28 -9.327 -9.425 -6.744 1.00 1.00 O ATOM 420 CB ILE A 28 -6.819 -7.065 -6.747 1.00 1.00 C ATOM 421 CG1 ILE A 28 -6.944 -5.531 -6.861 1.00 1.00 C ATOM 422 CG2 ILE A 28 -6.733 -7.724 -8.134 1.00 1.00 C ATOM 423 CD1 ILE A 28 -5.627 -4.865 -7.272 1.00 1.00 C ATOM 0 H ILE A 28 -6.862 -6.878 -4.335 1.00 1.00 H new ATOM 0 HA ILE A 28 -8.908 -7.091 -6.210 1.00 1.00 H new ATOM 0 HB ILE A 28 -5.890 -7.311 -6.232 1.00 1.00 H new ATOM 0 HG12 ILE A 28 -7.715 -5.286 -7.591 1.00 1.00 H new ATOM 0 HG13 ILE A 28 -7.270 -5.124 -5.904 1.00 1.00 H new ATOM 0 HG21 ILE A 28 -5.889 -7.306 -8.684 1.00 1.00 H new ATOM 0 HG22 ILE A 28 -6.594 -8.799 -8.018 1.00 1.00 H new ATOM 0 HG23 ILE A 28 -7.654 -7.534 -8.685 1.00 1.00 H new ATOM 0 HD11 ILE A 28 -5.770 -3.786 -7.338 1.00 1.00 H new ATOM 0 HD12 ILE A 28 -4.861 -5.085 -6.529 1.00 1.00 H new ATOM 0 HD13 ILE A 28 -5.312 -5.249 -8.242 1.00 1.00 H new ATOM 435 N ASN A 29 -7.339 -9.988 -5.832 1.00 1.00 N ATOM 436 CA ASN A 29 -7.507 -11.434 -5.995 1.00 1.00 C ATOM 437 C ASN A 29 -8.755 -11.926 -5.234 1.00 1.00 C ATOM 438 O ASN A 29 -9.544 -12.702 -5.765 1.00 1.00 O ATOM 439 CB ASN A 29 -6.212 -12.135 -5.540 1.00 1.00 C ATOM 440 CG ASN A 29 -6.077 -13.536 -6.121 1.00 1.00 C ATOM 441 OD1 ASN A 29 -6.705 -14.489 -5.688 1.00 1.00 O ATOM 442 ND2 ASN A 29 -5.229 -13.704 -7.116 1.00 1.00 N ATOM 0 H ASN A 29 -6.447 -9.723 -5.414 1.00 1.00 H new ATOM 0 HA ASN A 29 -7.677 -11.682 -7.043 1.00 1.00 H new ATOM 0 HB2 ASN A 29 -5.353 -11.536 -5.840 1.00 1.00 H new ATOM 0 HB3 ASN A 29 -6.196 -12.193 -4.452 1.00 1.00 H new ATOM 0 HD21 ASN A 29 -5.098 -14.630 -7.524 1.00 1.00 H new ATOM 0 HD22 ASN A 29 -4.704 -12.908 -7.478 1.00 1.00 H new ATOM 449 N MET A 30 -8.985 -11.384 -4.033 1.00 1.00 N ATOM 450 CA MET A 30 -10.175 -11.610 -3.205 1.00 1.00 C ATOM 451 C MET A 30 -11.475 -10.978 -3.736 1.00 1.00 C ATOM 452 O MET A 30 -12.547 -11.280 -3.210 1.00 1.00 O ATOM 453 CB MET A 30 -9.891 -11.089 -1.790 1.00 1.00 C ATOM 454 CG MET A 30 -9.114 -12.114 -0.963 1.00 1.00 C ATOM 455 SD MET A 30 -8.701 -11.536 0.704 1.00 1.00 S ATOM 456 CE MET A 30 -10.349 -11.559 1.459 1.00 1.00 C ATOM 0 H MET A 30 -8.319 -10.749 -3.593 1.00 1.00 H new ATOM 0 HA MET A 30 -10.356 -12.685 -3.221 1.00 1.00 H new ATOM 0 HB2 MET A 30 -9.322 -10.161 -1.850 1.00 1.00 H new ATOM 0 HB3 MET A 30 -10.832 -10.855 -1.291 1.00 1.00 H new ATOM 0 HG2 MET A 30 -9.703 -13.028 -0.886 1.00 1.00 H new ATOM 0 HG3 MET A 30 -8.194 -12.370 -1.488 1.00 1.00 H new ATOM 0 HE1 MET A 30 -10.258 -11.420 2.536 1.00 1.00 H new ATOM 0 HE2 MET A 30 -10.953 -10.754 1.039 1.00 1.00 H new ATOM 0 HE3 MET A 30 -10.829 -12.516 1.256 1.00 1.00 H new ATOM 466 N LEU A 31 -11.403 -10.146 -4.780 1.00 1.00 N ATOM 467 CA LEU A 31 -12.549 -9.528 -5.448 1.00 1.00 C ATOM 468 C LEU A 31 -12.747 -10.083 -6.863 1.00 1.00 C ATOM 469 O LEU A 31 -13.671 -9.660 -7.557 1.00 1.00 O ATOM 470 CB LEU A 31 -12.384 -7.991 -5.464 1.00 1.00 C ATOM 471 CG LEU A 31 -13.694 -7.248 -5.129 1.00 1.00 C ATOM 472 CD1 LEU A 31 -13.576 -6.522 -3.783 1.00 1.00 C ATOM 473 CD2 LEU A 31 -14.059 -6.236 -6.219 1.00 1.00 C ATOM 0 H LEU A 31 -10.512 -9.876 -5.197 1.00 1.00 H new ATOM 0 HA LEU A 31 -13.448 -9.776 -4.884 1.00 1.00 H new ATOM 0 HB2 LEU A 31 -11.615 -7.705 -4.746 1.00 1.00 H new ATOM 0 HB3 LEU A 31 -12.035 -7.677 -6.448 1.00 1.00 H new ATOM 0 HG LEU A 31 -14.484 -7.997 -5.070 1.00 1.00 H new ATOM 0 HD11 LEU A 31 -14.510 -6.004 -3.566 1.00 1.00 H new ATOM 0 HD12 LEU A 31 -13.371 -7.247 -2.995 1.00 1.00 H new ATOM 0 HD13 LEU A 31 -12.763 -5.798 -3.830 1.00 1.00 H new ATOM 0 HD21 LEU A 31 -14.987 -5.731 -5.951 1.00 1.00 H new ATOM 0 HD22 LEU A 31 -13.260 -5.501 -6.315 1.00 1.00 H new ATOM 0 HD23 LEU A 31 -14.190 -6.755 -7.168 1.00 1.00 H new ATOM 485 N THR A 32 -11.876 -11.006 -7.301 1.00 1.00 N ATOM 486 CA THR A 32 -11.869 -11.603 -8.643 1.00 1.00 C ATOM 487 C THR A 32 -11.819 -10.528 -9.748 1.00 1.00 C ATOM 488 O THR A 32 -12.272 -10.757 -10.869 1.00 1.00 O ATOM 489 CB THR A 32 -13.042 -12.601 -8.772 1.00 1.00 C ATOM 490 OG1 THR A 32 -13.066 -13.455 -7.645 1.00 1.00 O ATOM 491 CG2 THR A 32 -12.966 -13.523 -9.996 1.00 1.00 C ATOM 0 H THR A 32 -11.130 -11.369 -6.707 1.00 1.00 H new ATOM 0 HA THR A 32 -10.953 -12.176 -8.786 1.00 1.00 H new ATOM 0 HB THR A 32 -13.929 -11.974 -8.865 1.00 1.00 H new ATOM 0 HG1 THR A 32 -13.812 -14.086 -7.728 1.00 1.00 H new ATOM 0 HG21 THR A 32 -13.829 -14.188 -10.004 1.00 1.00 H new ATOM 0 HG22 THR A 32 -12.962 -12.921 -10.905 1.00 1.00 H new ATOM 0 HG23 THR A 32 -12.052 -14.115 -9.949 1.00 1.00 H new ATOM 499 N ARG A 33 -11.269 -9.340 -9.434 1.00 1.00 N ATOM 500 CA ARG A 33 -11.256 -8.162 -10.310 1.00 1.00 C ATOM 501 C ARG A 33 -9.827 -7.625 -10.487 1.00 1.00 C ATOM 502 O ARG A 33 -9.430 -6.700 -9.776 1.00 1.00 O ATOM 503 CB ARG A 33 -12.233 -7.089 -9.794 1.00 1.00 C ATOM 504 CG ARG A 33 -12.729 -6.226 -10.968 1.00 1.00 C ATOM 505 CD ARG A 33 -13.148 -4.826 -10.509 1.00 1.00 C ATOM 506 NE ARG A 33 -14.205 -4.265 -11.373 1.00 1.00 N ATOM 507 CZ ARG A 33 -14.985 -3.226 -11.096 1.00 1.00 C ATOM 508 NH1 ARG A 33 -14.837 -2.544 -9.983 1.00 1.00 N ATOM 509 NH2 ARG A 33 -15.928 -2.856 -11.933 1.00 1.00 N ATOM 0 H ARG A 33 -10.810 -9.173 -8.539 1.00 1.00 H new ATOM 0 HA ARG A 33 -11.604 -8.457 -11.300 1.00 1.00 H new ATOM 0 HB2 ARG A 33 -13.079 -7.564 -9.297 1.00 1.00 H new ATOM 0 HB3 ARG A 33 -11.739 -6.461 -9.053 1.00 1.00 H new ATOM 0 HG2 ARG A 33 -11.940 -6.142 -11.716 1.00 1.00 H new ATOM 0 HG3 ARG A 33 -13.574 -6.719 -11.449 1.00 1.00 H new ATOM 0 HD2 ARG A 33 -13.504 -4.871 -9.480 1.00 1.00 H new ATOM 0 HD3 ARG A 33 -12.281 -4.165 -10.517 1.00 1.00 H new ATOM 0 HE ARG A 33 -14.351 -4.721 -12.274 1.00 1.00 H new ATOM 0 HH11 ARG A 33 -14.114 -2.809 -9.315 1.00 1.00 H new ATOM 0 HH12 ARG A 33 -15.445 -1.749 -9.787 1.00 1.00 H new ATOM 0 HH21 ARG A 33 -16.066 -3.368 -12.804 1.00 1.00 H new ATOM 0 HH22 ARG A 33 -16.522 -2.057 -11.711 1.00 1.00 H new ATOM 523 N PRO A 34 -9.035 -8.198 -11.413 1.00 1.00 N ATOM 524 CA PRO A 34 -7.657 -7.781 -11.625 1.00 1.00 C ATOM 525 C PRO A 34 -7.588 -6.342 -12.149 1.00 1.00 C ATOM 526 O PRO A 34 -8.451 -5.888 -12.902 1.00 1.00 O ATOM 527 CB PRO A 34 -7.039 -8.810 -12.572 1.00 1.00 C ATOM 528 CG PRO A 34 -8.221 -9.490 -13.263 1.00 1.00 C ATOM 529 CD PRO A 34 -9.439 -9.201 -12.385 1.00 1.00 C ATOM 0 HA PRO A 34 -7.089 -7.757 -10.695 1.00 1.00 H new ATOM 0 HB2 PRO A 34 -6.383 -8.331 -13.298 1.00 1.00 H new ATOM 0 HB3 PRO A 34 -6.435 -9.534 -12.025 1.00 1.00 H new ATOM 0 HG2 PRO A 34 -8.363 -9.098 -14.270 1.00 1.00 H new ATOM 0 HG3 PRO A 34 -8.054 -10.563 -13.359 1.00 1.00 H new ATOM 0 HD2 PRO A 34 -10.272 -8.840 -12.988 1.00 1.00 H new ATOM 0 HD3 PRO A 34 -9.778 -10.108 -11.885 1.00 1.00 H new ATOM 537 N ARG A 35 -6.543 -5.615 -11.738 1.00 1.00 N ATOM 538 CA ARG A 35 -6.274 -4.257 -12.210 1.00 1.00 C ATOM 539 C ARG A 35 -5.618 -4.334 -13.583 1.00 1.00 C ATOM 540 O ARG A 35 -4.607 -5.015 -13.717 1.00 1.00 O ATOM 541 CB ARG A 35 -5.382 -3.508 -11.199 1.00 1.00 C ATOM 542 CG ARG A 35 -6.039 -2.189 -10.767 1.00 1.00 C ATOM 543 CD ARG A 35 -5.430 -1.632 -9.471 1.00 1.00 C ATOM 544 NE ARG A 35 -4.357 -0.651 -9.715 1.00 1.00 N ATOM 545 CZ ARG A 35 -4.516 0.633 -10.022 1.00 1.00 C ATOM 546 NH1 ARG A 35 -5.706 1.161 -10.193 1.00 1.00 N ATOM 547 NH2 ARG A 35 -3.471 1.411 -10.165 1.00 1.00 N ATOM 0 H ARG A 35 -5.857 -5.957 -11.064 1.00 1.00 H new ATOM 0 HA ARG A 35 -7.206 -3.699 -12.297 1.00 1.00 H new ATOM 0 HB2 ARG A 35 -5.208 -4.136 -10.325 1.00 1.00 H new ATOM 0 HB3 ARG A 35 -4.409 -3.306 -11.646 1.00 1.00 H new ATOM 0 HG2 ARG A 35 -5.929 -1.453 -11.563 1.00 1.00 H new ATOM 0 HG3 ARG A 35 -7.108 -2.347 -10.625 1.00 1.00 H new ATOM 0 HD2 ARG A 35 -6.216 -1.163 -8.879 1.00 1.00 H new ATOM 0 HD3 ARG A 35 -5.033 -2.457 -8.879 1.00 1.00 H new ATOM 0 HE ARG A 35 -3.398 -0.991 -9.641 1.00 1.00 H new ATOM 0 HH11 ARG A 35 -6.540 0.583 -10.091 1.00 1.00 H new ATOM 0 HH12 ARG A 35 -5.796 2.149 -10.428 1.00 1.00 H new ATOM 0 HH21 ARG A 35 -2.532 1.032 -10.041 1.00 1.00 H new ATOM 0 HH22 ARG A 35 -3.597 2.395 -10.401 1.00 1.00 H new ATOM 561 N TYR A 36 -6.178 -3.607 -14.557 1.00 1.00 N ATOM 562 CA TYR A 36 -5.685 -3.520 -15.934 1.00 1.00 C ATOM 563 C TYR A 36 -5.503 -4.911 -16.585 1.00 1.00 C ATOM 564 O TYR A 36 -4.443 -5.515 -16.619 1.00 1.00 O ATOM 565 CB TYR A 36 -4.445 -2.606 -15.941 1.00 1.00 C ATOM 566 CG TYR A 36 -3.628 -2.621 -17.216 1.00 1.00 C ATOM 567 CD1 TYR A 36 -4.059 -1.913 -18.353 1.00 1.00 C ATOM 568 CD2 TYR A 36 -2.435 -3.368 -17.257 1.00 1.00 C ATOM 569 CE1 TYR A 36 -3.287 -1.946 -19.531 1.00 1.00 C ATOM 570 CE2 TYR A 36 -1.669 -3.417 -18.433 1.00 1.00 C ATOM 571 CZ TYR A 36 -2.090 -2.699 -19.573 1.00 1.00 C ATOM 572 OH TYR A 36 -1.316 -2.700 -20.694 1.00 1.00 O ATOM 0 H TYR A 36 -7.015 -3.045 -14.402 1.00 1.00 H new ATOM 0 HA TYR A 36 -6.427 -3.057 -16.585 1.00 1.00 H new ATOM 0 HB2 TYR A 36 -4.769 -1.583 -15.750 1.00 1.00 H new ATOM 0 HB3 TYR A 36 -3.798 -2.895 -15.113 1.00 1.00 H new ATOM 0 HD1 TYR A 36 -4.978 -1.347 -18.323 1.00 1.00 H new ATOM 0 HD2 TYR A 36 -2.107 -3.906 -16.380 1.00 1.00 H new ATOM 0 HE1 TYR A 36 -3.609 -1.396 -20.403 1.00 1.00 H new ATOM 0 HE2 TYR A 36 -0.762 -4.002 -18.465 1.00 1.00 H new ATOM 0 HH TYR A 36 -0.531 -3.269 -20.549 1.00 1.00 H new HETATM 582 N NH2 A 37 -6.562 -5.495 -17.122 1.00 1.00 N TER 585 NH2 A 37