USER MOD reduce.3.24.130724 H: found=0, std=0, add=513, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 512 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 45 GLN : amide:sc= 0.544 K(o=2.5,f=1.3) USER MOD Set 1.2: A 68 SER OG : rot 168:sc= 1.95 USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 ASN : amide:sc= 0 K(o=0,f=-0.64) USER MOD Single : A 11 MET CE :methyl 175:sc=-0.00607 (180deg=-0.0578) USER MOD Single : A 12 GLN : amide:sc= -0.23 X(o=-0.23,f=-0.61) USER MOD Single : A 14 ASN : amide:sc= 0 K(o=0,f=-1.3) USER MOD Single : A 21 GLN : amide:sc= 0 K(o=0,f=-0.87) USER MOD Single : A 22 TYR OH : rot 180:sc= -0.271 USER MOD Single : A 23 MET CE :methyl -115:sc= 0 (180deg=-0.0823) USER MOD Single : A 26 SER OG : rot -102:sc= 0.92 USER MOD Single : A 27 GLN : amide:sc= -6.27! C(o=-6.3!,f=-3.6!) USER MOD Single : A 28 THR OG1 : rot 180:sc= -0.0864 USER MOD Single : A 32 HIS : no HD1:sc= -0.432 X(o=-0.43,f=-0.045) USER MOD Single : A 38 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 39 SER OG : rot 180:sc= -0.221 USER MOD Single : A 43 ASN : amide:sc= -0.544 K(o=-0.54,f=-1.1) USER MOD Single : A 50 SER OG : rot 35:sc= 0.388 USER MOD Single : A 53 THR OG1 : rot 180:sc= 0 USER MOD Single : A 54 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 55 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 56 LYS NZ :NH3+ -166:sc= -0.0332 (180deg=-0.254) USER MOD Single : A 58 LYS NZ :NH3+ 149:sc= 0 (180deg=-0.0357) USER MOD Single : A 60 HIS : no HD1:sc= -2.18 X(o=-2.2,f=-2.6!) USER MOD Single : A 64 LYS NZ :NH3+ -153:sc= 1.23 (180deg=0.962) USER MOD Single : A 71 GLN : amide:sc= -0.212 X(o=-0.21,f=-0.45) USER MOD ----------------------------------------------------------------- ATOM 73 N PRO A 6 -5.026 -0.023 -10.261 1.00 0.00 N ATOM 74 CA PRO A 6 -3.664 -0.259 -9.806 1.00 0.00 C ATOM 75 C PRO A 6 -3.059 -1.562 -10.324 1.00 0.00 C ATOM 76 O PRO A 6 -1.850 -1.626 -10.547 1.00 0.00 O ATOM 77 CB PRO A 6 -3.752 -0.279 -8.280 1.00 0.00 C ATOM 78 CG PRO A 6 -4.934 0.640 -7.986 1.00 0.00 C ATOM 79 CD PRO A 6 -5.881 0.352 -9.149 1.00 0.00 C ATOM 0 HA PRO A 6 -3.004 0.519 -10.189 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -3.921 -1.286 -7.900 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -2.834 0.086 -7.819 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -5.394 0.413 -7.024 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -4.635 1.688 -7.957 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -6.576 -0.450 -8.900 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -6.481 1.229 -9.393 1.00 0.00 H new ATOM 87 N LYS A 7 -3.883 -2.602 -10.516 1.00 0.00 N ATOM 88 CA LYS A 7 -3.395 -3.899 -10.961 1.00 0.00 C ATOM 89 C LYS A 7 -2.539 -3.753 -12.215 1.00 0.00 C ATOM 90 O LYS A 7 -1.593 -4.514 -12.400 1.00 0.00 O ATOM 91 CB LYS A 7 -4.564 -4.846 -11.236 1.00 0.00 C ATOM 92 CG LYS A 7 -5.365 -5.123 -9.963 1.00 0.00 C ATOM 93 CD LYS A 7 -6.342 -6.282 -10.184 1.00 0.00 C ATOM 94 CE LYS A 7 -7.298 -5.980 -11.337 1.00 0.00 C ATOM 95 NZ LYS A 7 -8.173 -7.135 -11.621 1.00 0.00 N1+ ATOM 0 H LYS A 7 -4.891 -2.562 -10.368 1.00 0.00 H new ATOM 0 HA LYS A 7 -2.780 -4.319 -10.165 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -5.217 -4.411 -11.992 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -4.187 -5.784 -11.643 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -4.686 -5.363 -9.145 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -5.914 -4.228 -9.670 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -5.786 -7.195 -10.397 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -6.912 -6.461 -9.272 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -7.907 -5.111 -11.090 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -6.727 -5.725 -12.230 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -8.811 -6.902 -12.408 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -7.590 -7.957 -11.880 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -8.734 -7.361 -10.775 1.00 0.00 H new ATOM 109 N ASN A 8 -2.864 -2.778 -13.069 1.00 0.00 N ATOM 110 CA ASN A 8 -2.082 -2.501 -14.261 1.00 0.00 C ATOM 111 C ASN A 8 -0.623 -2.243 -13.884 1.00 0.00 C ATOM 112 O ASN A 8 0.267 -2.970 -14.320 1.00 0.00 O ATOM 113 CB ASN A 8 -2.697 -1.306 -15.000 1.00 0.00 C ATOM 114 CG ASN A 8 -1.954 -0.995 -16.295 1.00 0.00 C ATOM 115 OD1 ASN A 8 -1.423 -1.889 -16.945 1.00 0.00 O ATOM 116 ND2 ASN A 8 -1.913 0.279 -16.674 1.00 0.00 N ATOM 0 H ASN A 8 -3.672 -2.167 -12.949 1.00 0.00 H new ATOM 0 HA ASN A 8 -2.099 -3.363 -14.928 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -3.743 -1.516 -15.223 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -2.679 -0.430 -14.352 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -1.428 0.540 -17.532 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -2.367 0.995 -16.107 1.00 0.00 H new ATOM 123 N ALA A 9 -0.377 -1.204 -13.072 1.00 0.00 N ATOM 124 CA ALA A 9 0.970 -0.862 -12.638 1.00 0.00 C ATOM 125 C ALA A 9 1.660 -2.039 -11.964 1.00 0.00 C ATOM 126 O ALA A 9 2.770 -2.406 -12.354 1.00 0.00 O ATOM 127 CB ALA A 9 0.923 0.339 -11.692 1.00 0.00 C ATOM 0 H ALA A 9 -1.103 -0.588 -12.705 1.00 0.00 H new ATOM 0 HA ALA A 9 1.552 -0.603 -13.522 1.00 0.00 H new ATOM 0 HB1 ALA A 9 1.934 0.589 -11.371 1.00 0.00 H new ATOM 0 HB2 ALA A 9 0.485 1.193 -12.209 1.00 0.00 H new ATOM 0 HB3 ALA A 9 0.317 0.092 -10.821 1.00 0.00 H new ATOM 133 N LEU A 10 1.012 -2.637 -10.957 1.00 0.00 N ATOM 134 CA LEU A 10 1.654 -3.692 -10.187 1.00 0.00 C ATOM 135 C LEU A 10 2.062 -4.869 -11.068 1.00 0.00 C ATOM 136 O LEU A 10 3.232 -5.243 -11.100 1.00 0.00 O ATOM 137 CB LEU A 10 0.768 -4.146 -9.024 1.00 0.00 C ATOM 138 CG LEU A 10 0.670 -3.139 -7.861 1.00 0.00 C ATOM 139 CD1 LEU A 10 1.964 -2.359 -7.620 1.00 0.00 C ATOM 140 CD2 LEU A 10 -0.432 -2.113 -8.071 1.00 0.00 C ATOM 0 H LEU A 10 0.061 -2.409 -10.665 1.00 0.00 H new ATOM 0 HA LEU A 10 2.569 -3.275 -9.765 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -0.235 -4.342 -9.403 1.00 0.00 H new ATOM 0 HB3 LEU A 10 1.153 -5.090 -8.638 1.00 0.00 H new ATOM 0 HG LEU A 10 0.453 -3.765 -6.995 1.00 0.00 H new ATOM 0 HD11 LEU A 10 1.823 -1.669 -6.788 1.00 0.00 H new ATOM 0 HD12 LEU A 10 2.769 -3.054 -7.383 1.00 0.00 H new ATOM 0 HD13 LEU A 10 2.223 -1.797 -8.517 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -0.458 -1.428 -7.223 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -0.237 -1.552 -8.985 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -1.392 -2.622 -8.155 1.00 0.00 H new ATOM 152 N MET A 11 1.102 -5.461 -11.784 1.00 0.00 N ATOM 153 CA MET A 11 1.376 -6.593 -12.655 1.00 0.00 C ATOM 154 C MET A 11 2.459 -6.273 -13.674 1.00 0.00 C ATOM 155 O MET A 11 3.359 -7.083 -13.888 1.00 0.00 O ATOM 156 CB MET A 11 0.092 -7.048 -13.343 1.00 0.00 C ATOM 157 CG MET A 11 -0.859 -7.564 -12.267 1.00 0.00 C ATOM 158 SD MET A 11 -2.488 -8.054 -12.865 1.00 0.00 S ATOM 159 CE MET A 11 -3.182 -8.417 -11.238 1.00 0.00 C ATOM 0 H MET A 11 0.125 -5.168 -11.773 1.00 0.00 H new ATOM 0 HA MET A 11 1.752 -7.409 -12.038 1.00 0.00 H new ATOM 0 HB2 MET A 11 -0.362 -6.221 -13.889 1.00 0.00 H new ATOM 0 HB3 MET A 11 0.306 -7.831 -14.071 1.00 0.00 H new ATOM 0 HG2 MET A 11 -0.397 -8.419 -11.774 1.00 0.00 H new ATOM 0 HG3 MET A 11 -0.984 -6.789 -11.511 1.00 0.00 H new ATOM 0 HE1 MET A 11 -4.239 -8.664 -11.340 1.00 0.00 H new ATOM 0 HE2 MET A 11 -2.653 -9.262 -10.797 1.00 0.00 H new ATOM 0 HE3 MET A 11 -3.074 -7.545 -10.593 1.00 0.00 H new ATOM 169 N GLN A 12 2.384 -5.097 -14.304 1.00 0.00 N ATOM 170 CA GLN A 12 3.375 -4.693 -15.281 1.00 0.00 C ATOM 171 C GLN A 12 4.783 -4.727 -14.682 1.00 0.00 C ATOM 172 O GLN A 12 5.706 -5.271 -15.285 1.00 0.00 O ATOM 173 CB GLN A 12 2.988 -3.311 -15.802 1.00 0.00 C ATOM 174 CG GLN A 12 3.898 -2.906 -16.950 1.00 0.00 C ATOM 175 CD GLN A 12 3.783 -3.836 -18.154 1.00 0.00 C ATOM 176 OE1 GLN A 12 2.710 -4.351 -18.456 1.00 0.00 O ATOM 177 NE2 GLN A 12 4.892 -4.061 -18.852 1.00 0.00 N ATOM 0 H GLN A 12 1.643 -4.414 -14.148 1.00 0.00 H new ATOM 0 HA GLN A 12 3.395 -5.391 -16.118 1.00 0.00 H new ATOM 0 HB2 GLN A 12 1.951 -3.318 -16.137 1.00 0.00 H new ATOM 0 HB3 GLN A 12 3.058 -2.579 -14.998 1.00 0.00 H new ATOM 0 HG2 GLN A 12 3.655 -1.889 -17.258 1.00 0.00 H new ATOM 0 HG3 GLN A 12 4.931 -2.896 -16.602 1.00 0.00 H new ATOM 0 HE21 GLN A 12 5.768 -3.618 -18.575 1.00 0.00 H new ATOM 0 HE22 GLN A 12 4.867 -4.677 -19.665 1.00 0.00 H new ATOM 186 N LEU A 13 4.947 -4.141 -13.492 1.00 0.00 N ATOM 187 CA LEU A 13 6.185 -4.207 -12.733 1.00 0.00 C ATOM 188 C LEU A 13 6.582 -5.662 -12.509 1.00 0.00 C ATOM 189 O LEU A 13 7.709 -6.047 -12.799 1.00 0.00 O ATOM 190 CB LEU A 13 6.013 -3.467 -11.407 1.00 0.00 C ATOM 191 CG LEU A 13 7.130 -3.794 -10.413 1.00 0.00 C ATOM 192 CD1 LEU A 13 8.511 -3.410 -10.943 1.00 0.00 C ATOM 193 CD2 LEU A 13 6.862 -3.050 -9.114 1.00 0.00 C ATOM 0 H LEU A 13 4.213 -3.604 -13.030 1.00 0.00 H new ATOM 0 HA LEU A 13 6.986 -3.724 -13.293 1.00 0.00 H new ATOM 0 HB2 LEU A 13 5.996 -2.393 -11.592 1.00 0.00 H new ATOM 0 HB3 LEU A 13 5.050 -3.730 -10.968 1.00 0.00 H new ATOM 0 HG LEU A 13 7.133 -4.872 -10.252 1.00 0.00 H new ATOM 0 HD11 LEU A 13 9.269 -3.662 -10.201 1.00 0.00 H new ATOM 0 HD12 LEU A 13 8.711 -3.955 -11.866 1.00 0.00 H new ATOM 0 HD13 LEU A 13 8.540 -2.339 -11.141 1.00 0.00 H new ATOM 0 HD21 LEU A 13 7.651 -3.275 -8.397 1.00 0.00 H new ATOM 0 HD22 LEU A 13 6.841 -1.977 -9.307 1.00 0.00 H new ATOM 0 HD23 LEU A 13 5.901 -3.364 -8.706 1.00 0.00 H new ATOM 205 N ASN A 14 5.663 -6.475 -11.985 1.00 0.00 N ATOM 206 CA ASN A 14 5.940 -7.876 -11.720 1.00 0.00 C ATOM 207 C ASN A 14 6.424 -8.594 -12.979 1.00 0.00 C ATOM 208 O ASN A 14 7.251 -9.500 -12.893 1.00 0.00 O ATOM 209 CB ASN A 14 4.697 -8.527 -11.114 1.00 0.00 C ATOM 210 CG ASN A 14 4.376 -7.937 -9.750 1.00 0.00 C ATOM 211 OD1 ASN A 14 5.254 -7.422 -9.065 1.00 0.00 O ATOM 212 ND2 ASN A 14 3.111 -8.004 -9.343 1.00 0.00 N ATOM 0 H ASN A 14 4.719 -6.180 -11.737 1.00 0.00 H new ATOM 0 HA ASN A 14 6.753 -7.957 -10.998 1.00 0.00 H new ATOM 0 HB2 ASN A 14 3.848 -8.387 -11.783 1.00 0.00 H new ATOM 0 HB3 ASN A 14 4.855 -9.601 -11.020 1.00 0.00 H new ATOM 0 HD21 ASN A 14 2.846 -7.620 -8.436 1.00 0.00 H new ATOM 0 HD22 ASN A 14 2.406 -8.439 -9.938 1.00 0.00 H new ATOM 219 N GLU A 15 5.916 -8.198 -14.150 1.00 0.00 N ATOM 220 CA GLU A 15 6.420 -8.665 -15.431 1.00 0.00 C ATOM 221 C GLU A 15 7.894 -8.284 -15.620 1.00 0.00 C ATOM 222 O GLU A 15 8.762 -9.155 -15.636 1.00 0.00 O ATOM 223 CB GLU A 15 5.529 -8.120 -16.549 1.00 0.00 C ATOM 224 CG GLU A 15 5.640 -8.962 -17.821 1.00 0.00 C ATOM 225 CD GLU A 15 6.991 -8.799 -18.513 1.00 0.00 C ATOM 226 OE1 GLU A 15 7.269 -7.669 -18.973 1.00 0.00 O ATOM 227 OE2 GLU A 15 7.735 -9.804 -18.577 1.00 0.00 O1- ATOM 0 H GLU A 15 5.140 -7.541 -14.229 1.00 0.00 H new ATOM 0 HA GLU A 15 6.383 -9.754 -15.463 1.00 0.00 H new ATOM 0 HB2 GLU A 15 4.492 -8.103 -16.213 1.00 0.00 H new ATOM 0 HB3 GLU A 15 5.810 -7.090 -16.769 1.00 0.00 H new ATOM 0 HG2 GLU A 15 5.487 -10.012 -17.572 1.00 0.00 H new ATOM 0 HG3 GLU A 15 4.845 -8.679 -18.511 1.00 0.00 H new ATOM 296 N LEU A 20 14.368 -6.638 -8.961 1.00 0.00 N ATOM 297 CA LEU A 20 14.530 -5.277 -8.465 1.00 0.00 C ATOM 298 C LEU A 20 14.345 -5.160 -6.959 1.00 0.00 C ATOM 299 O LEU A 20 14.041 -6.145 -6.284 1.00 0.00 O ATOM 300 CB LEU A 20 13.599 -4.353 -9.249 1.00 0.00 C ATOM 301 CG LEU A 20 12.129 -4.222 -8.820 1.00 0.00 C ATOM 302 CD1 LEU A 20 11.432 -5.555 -8.615 1.00 0.00 C ATOM 303 CD2 LEU A 20 11.973 -3.421 -7.537 1.00 0.00 C ATOM 0 HA LEU A 20 15.562 -4.968 -8.632 1.00 0.00 H new ATOM 0 HB2 LEU A 20 14.036 -3.355 -9.229 1.00 0.00 H new ATOM 0 HB3 LEU A 20 13.608 -4.684 -10.288 1.00 0.00 H new ATOM 0 HG LEU A 20 11.658 -3.702 -9.654 1.00 0.00 H new ATOM 0 HD11 LEU A 20 10.399 -5.383 -8.314 1.00 0.00 H new ATOM 0 HD12 LEU A 20 11.449 -6.121 -9.546 1.00 0.00 H new ATOM 0 HD13 LEU A 20 11.947 -6.119 -7.838 1.00 0.00 H new ATOM 0 HD21 LEU A 20 10.917 -3.356 -7.275 1.00 0.00 H new ATOM 0 HD22 LEU A 20 12.517 -3.914 -6.732 1.00 0.00 H new ATOM 0 HD23 LEU A 20 12.373 -2.418 -7.684 1.00 0.00 H new ATOM 315 N GLN A 21 14.532 -3.945 -6.429 1.00 0.00 N ATOM 316 CA GLN A 21 14.437 -3.730 -4.993 1.00 0.00 C ATOM 317 C GLN A 21 13.579 -2.523 -4.615 1.00 0.00 C ATOM 318 O GLN A 21 13.705 -1.458 -5.218 1.00 0.00 O ATOM 319 CB GLN A 21 15.841 -3.581 -4.415 1.00 0.00 C ATOM 320 CG GLN A 21 16.800 -4.612 -5.014 1.00 0.00 C ATOM 321 CD GLN A 21 18.095 -4.730 -4.217 1.00 0.00 C ATOM 322 OE1 GLN A 21 18.343 -3.968 -3.286 1.00 0.00 O ATOM 323 NE2 GLN A 21 18.935 -5.696 -4.583 1.00 0.00 N ATOM 0 H GLN A 21 14.747 -3.109 -6.972 1.00 0.00 H new ATOM 0 HA GLN A 21 13.938 -4.601 -4.568 1.00 0.00 H new ATOM 0 HB2 GLN A 21 16.214 -2.576 -4.613 1.00 0.00 H new ATOM 0 HB3 GLN A 21 15.806 -3.700 -3.332 1.00 0.00 H new ATOM 0 HG2 GLN A 21 16.308 -5.584 -5.050 1.00 0.00 H new ATOM 0 HG3 GLN A 21 17.033 -4.334 -6.042 1.00 0.00 H new ATOM 0 HE21 GLN A 21 18.697 -6.311 -5.361 1.00 0.00 H new ATOM 0 HE22 GLN A 21 19.816 -5.821 -4.085 1.00 0.00 H new ATOM 332 N TYR A 22 12.711 -2.696 -3.609 1.00 0.00 N ATOM 333 CA TYR A 22 11.911 -1.612 -3.046 1.00 0.00 C ATOM 334 C TYR A 22 12.509 -1.225 -1.695 1.00 0.00 C ATOM 335 O TYR A 22 12.843 -2.085 -0.879 1.00 0.00 O ATOM 336 CB TYR A 22 10.454 -2.059 -2.846 1.00 0.00 C ATOM 337 CG TYR A 22 9.516 -1.621 -3.947 1.00 0.00 C ATOM 338 CD1 TYR A 22 9.724 -2.120 -5.240 1.00 0.00 C ATOM 339 CD2 TYR A 22 8.448 -0.735 -3.700 1.00 0.00 C ATOM 340 CE1 TYR A 22 8.902 -1.717 -6.297 1.00 0.00 C ATOM 341 CE2 TYR A 22 7.640 -0.313 -4.761 1.00 0.00 C ATOM 342 CZ TYR A 22 7.865 -0.798 -6.061 1.00 0.00 C ATOM 343 OH TYR A 22 7.082 -0.376 -7.088 1.00 0.00 O ATOM 0 H TYR A 22 12.547 -3.599 -3.164 1.00 0.00 H new ATOM 0 HA TYR A 22 11.920 -0.764 -3.730 1.00 0.00 H new ATOM 0 HB2 TYR A 22 10.426 -3.146 -2.771 1.00 0.00 H new ATOM 0 HB3 TYR A 22 10.092 -1.665 -1.897 1.00 0.00 H new ATOM 0 HD1 TYR A 22 10.525 -2.821 -5.421 1.00 0.00 H new ATOM 0 HD2 TYR A 22 8.255 -0.384 -2.697 1.00 0.00 H new ATOM 0 HE1 TYR A 22 9.063 -2.110 -7.290 1.00 0.00 H new ATOM 0 HE2 TYR A 22 6.839 0.389 -4.580 1.00 0.00 H new ATOM 0 HH TYR A 22 6.414 0.257 -6.751 1.00 0.00 H new ATOM 353 N MET A 23 12.642 0.084 -1.468 1.00 0.00 N ATOM 354 CA MET A 23 13.159 0.635 -0.220 1.00 0.00 C ATOM 355 C MET A 23 12.282 1.800 0.230 1.00 0.00 C ATOM 356 O MET A 23 11.869 2.621 -0.584 1.00 0.00 O ATOM 357 CB MET A 23 14.641 1.005 -0.377 1.00 0.00 C ATOM 358 CG MET A 23 14.873 2.055 -1.462 1.00 0.00 C ATOM 359 SD MET A 23 16.613 2.303 -1.903 1.00 0.00 S ATOM 360 CE MET A 23 16.858 0.824 -2.914 1.00 0.00 C ATOM 0 H MET A 23 12.390 0.795 -2.154 1.00 0.00 H new ATOM 0 HA MET A 23 13.116 -0.113 0.571 1.00 0.00 H new ATOM 0 HB2 MET A 23 15.021 1.380 0.573 1.00 0.00 H new ATOM 0 HB3 MET A 23 15.212 0.108 -0.617 1.00 0.00 H new ATOM 0 HG2 MET A 23 14.322 1.764 -2.356 1.00 0.00 H new ATOM 0 HG3 MET A 23 14.457 3.005 -1.126 1.00 0.00 H new ATOM 0 HE1 MET A 23 17.580 0.167 -2.429 1.00 0.00 H new ATOM 0 HE2 MET A 23 15.909 0.300 -3.028 1.00 0.00 H new ATOM 0 HE3 MET A 23 17.233 1.113 -3.896 1.00 0.00 H new ATOM 370 N LEU A 24 11.998 1.875 1.534 1.00 0.00 N ATOM 371 CA LEU A 24 11.031 2.818 2.076 1.00 0.00 C ATOM 372 C LEU A 24 11.768 3.967 2.756 1.00 0.00 C ATOM 373 O LEU A 24 12.657 3.773 3.583 1.00 0.00 O ATOM 374 CB LEU A 24 10.114 2.066 3.048 1.00 0.00 C ATOM 375 CG LEU A 24 9.026 2.909 3.742 1.00 0.00 C ATOM 376 CD1 LEU A 24 9.563 3.715 4.923 1.00 0.00 C ATOM 377 CD2 LEU A 24 8.276 3.843 2.792 1.00 0.00 C ATOM 0 H LEU A 24 12.435 1.281 2.239 1.00 0.00 H new ATOM 0 HA LEU A 24 10.417 3.248 1.285 1.00 0.00 H new ATOM 0 HB2 LEU A 24 9.626 1.257 2.504 1.00 0.00 H new ATOM 0 HB3 LEU A 24 10.734 1.605 3.817 1.00 0.00 H new ATOM 0 HG LEU A 24 8.317 2.169 4.115 1.00 0.00 H new ATOM 0 HD11 LEU A 24 8.752 4.288 5.371 1.00 0.00 H new ATOM 0 HD12 LEU A 24 9.982 3.036 5.666 1.00 0.00 H new ATOM 0 HD13 LEU A 24 10.340 4.396 4.575 1.00 0.00 H new ATOM 0 HD21 LEU A 24 7.526 4.404 3.350 1.00 0.00 H new ATOM 0 HD22 LEU A 24 8.980 4.536 2.332 1.00 0.00 H new ATOM 0 HD23 LEU A 24 7.786 3.255 2.016 1.00 0.00 H new ATOM 389 N LEU A 25 11.350 5.171 2.364 1.00 0.00 N ATOM 390 CA LEU A 25 11.770 6.459 2.885 1.00 0.00 C ATOM 391 C LEU A 25 10.496 7.132 3.391 1.00 0.00 C ATOM 392 O LEU A 25 9.430 6.539 3.276 1.00 0.00 O ATOM 393 CB LEU A 25 12.426 7.283 1.769 1.00 0.00 C ATOM 394 CG LEU A 25 13.564 6.543 1.061 1.00 0.00 C ATOM 395 CD1 LEU A 25 14.104 7.405 -0.074 1.00 0.00 C ATOM 396 CD2 LEU A 25 14.707 6.249 2.035 1.00 0.00 C ATOM 0 H LEU A 25 10.659 5.272 1.620 1.00 0.00 H new ATOM 0 HA LEU A 25 12.506 6.364 3.683 1.00 0.00 H new ATOM 0 HB2 LEU A 25 11.668 7.557 1.035 1.00 0.00 H new ATOM 0 HB3 LEU A 25 12.812 8.211 2.191 1.00 0.00 H new ATOM 0 HG LEU A 25 13.171 5.603 0.672 1.00 0.00 H new ATOM 0 HD11 LEU A 25 14.914 6.878 -0.578 1.00 0.00 H new ATOM 0 HD12 LEU A 25 13.305 7.609 -0.787 1.00 0.00 H new ATOM 0 HD13 LEU A 25 14.479 8.345 0.330 1.00 0.00 H new ATOM 0 HD21 LEU A 25 15.505 5.723 1.511 1.00 0.00 H new ATOM 0 HD22 LEU A 25 15.093 7.186 2.437 1.00 0.00 H new ATOM 0 HD23 LEU A 25 14.338 5.629 2.852 1.00 0.00 H new ATOM 408 N SER A 26 10.607 8.348 3.937 1.00 0.00 N ATOM 409 CA SER A 26 9.613 9.058 4.748 1.00 0.00 C ATOM 410 C SER A 26 8.493 8.289 5.430 1.00 0.00 C ATOM 411 O SER A 26 8.064 7.190 5.107 1.00 0.00 O ATOM 412 CB SER A 26 8.905 10.112 3.926 1.00 0.00 C ATOM 413 OG SER A 26 8.221 11.041 4.736 1.00 0.00 O ATOM 0 H SER A 26 11.455 8.901 3.815 1.00 0.00 H new ATOM 0 HA SER A 26 10.262 9.419 5.546 1.00 0.00 H new ATOM 0 HB2 SER A 26 9.632 10.637 3.306 1.00 0.00 H new ATOM 0 HB3 SER A 26 8.198 9.631 3.250 1.00 0.00 H new ATOM 0 HG SER A 26 7.264 10.831 4.737 1.00 0.00 H new ATOM 419 N GLN A 27 8.030 8.981 6.451 1.00 0.00 N ATOM 420 CA GLN A 27 7.083 8.526 7.415 1.00 0.00 C ATOM 421 C GLN A 27 6.987 9.612 8.484 1.00 0.00 C ATOM 422 O GLN A 27 7.510 9.472 9.588 1.00 0.00 O ATOM 423 CB GLN A 27 7.467 7.139 7.925 1.00 0.00 C ATOM 424 CG GLN A 27 6.826 6.769 9.261 1.00 0.00 C ATOM 425 CD GLN A 27 5.435 7.372 9.461 1.00 0.00 C ATOM 426 OE1 GLN A 27 5.110 7.849 10.544 1.00 0.00 O ATOM 427 NE2 GLN A 27 4.604 7.358 8.425 1.00 0.00 N ATOM 0 H GLN A 27 8.334 9.938 6.630 1.00 0.00 H new ATOM 0 HA GLN A 27 6.087 8.384 6.997 1.00 0.00 H new ATOM 0 HB2 GLN A 27 7.182 6.397 7.179 1.00 0.00 H new ATOM 0 HB3 GLN A 27 8.551 7.088 8.027 1.00 0.00 H new ATOM 0 HG2 GLN A 27 6.756 5.684 9.333 1.00 0.00 H new ATOM 0 HG3 GLN A 27 7.476 7.100 10.071 1.00 0.00 H new ATOM 0 HE21 GLN A 27 4.903 6.954 7.537 1.00 0.00 H new ATOM 0 HE22 GLN A 27 3.667 7.751 8.517 1.00 0.00 H new ATOM 436 N THR A 28 6.314 10.712 8.160 1.00 0.00 N ATOM 437 CA THR A 28 6.249 11.853 9.061 1.00 0.00 C ATOM 438 C THR A 28 5.069 12.740 8.695 1.00 0.00 C ATOM 439 O THR A 28 4.536 12.653 7.589 1.00 0.00 O ATOM 440 CB THR A 28 7.576 12.623 9.008 1.00 0.00 C ATOM 441 OG1 THR A 28 7.491 13.806 9.773 1.00 0.00 O ATOM 442 CG2 THR A 28 7.948 12.978 7.569 1.00 0.00 C ATOM 0 H THR A 28 5.808 10.835 7.283 1.00 0.00 H new ATOM 0 HA THR A 28 6.097 11.509 10.084 1.00 0.00 H new ATOM 0 HB THR A 28 8.350 11.977 9.423 1.00 0.00 H new ATOM 0 HG1 THR A 28 8.345 14.285 9.731 1.00 0.00 H new ATOM 0 HG21 THR A 28 8.892 13.523 7.561 1.00 0.00 H new ATOM 0 HG22 THR A 28 8.052 12.064 6.984 1.00 0.00 H new ATOM 0 HG23 THR A 28 7.166 13.601 7.134 1.00 0.00 H new ATOM 450 N GLY A 29 4.665 13.593 9.635 1.00 0.00 N ATOM 451 CA GLY A 29 3.489 14.429 9.491 1.00 0.00 C ATOM 452 C GLY A 29 2.632 14.292 10.745 1.00 0.00 C ATOM 453 O GLY A 29 3.127 13.870 11.790 1.00 0.00 O ATOM 0 H GLY A 29 5.153 13.719 10.522 1.00 0.00 H new ATOM 0 HA2 GLY A 29 3.781 15.469 9.345 1.00 0.00 H new ATOM 0 HA3 GLY A 29 2.920 14.131 8.610 1.00 0.00 H new ATOM 457 N PRO A 30 1.349 14.645 10.655 1.00 0.00 N ATOM 458 CA PRO A 30 0.398 14.450 11.729 1.00 0.00 C ATOM 459 C PRO A 30 0.074 12.962 11.836 1.00 0.00 C ATOM 460 O PRO A 30 0.415 12.178 10.952 1.00 0.00 O ATOM 461 CB PRO A 30 -0.834 15.254 11.322 1.00 0.00 C ATOM 462 CG PRO A 30 -0.771 15.221 9.794 1.00 0.00 C ATOM 463 CD PRO A 30 0.727 15.243 9.493 1.00 0.00 C ATOM 0 HA PRO A 30 0.773 14.774 12.700 1.00 0.00 H new ATOM 0 HB2 PRO A 30 -1.753 14.805 11.699 1.00 0.00 H new ATOM 0 HB3 PRO A 30 -0.797 16.273 11.706 1.00 0.00 H new ATOM 0 HG2 PRO A 30 -1.247 14.326 9.393 1.00 0.00 H new ATOM 0 HG3 PRO A 30 -1.281 16.078 9.354 1.00 0.00 H new ATOM 0 HD2 PRO A 30 0.957 14.680 8.588 1.00 0.00 H new ATOM 0 HD3 PRO A 30 1.083 16.261 9.334 1.00 0.00 H new ATOM 471 N VAL A 31 -0.589 12.569 12.926 1.00 0.00 N ATOM 472 CA VAL A 31 -0.876 11.166 13.198 1.00 0.00 C ATOM 473 C VAL A 31 -1.897 10.570 12.226 1.00 0.00 C ATOM 474 O VAL A 31 -2.126 9.364 12.249 1.00 0.00 O ATOM 475 CB VAL A 31 -1.337 11.030 14.651 1.00 0.00 C ATOM 476 CG1 VAL A 31 -2.836 11.317 14.785 1.00 0.00 C ATOM 477 CG2 VAL A 31 -1.001 9.639 15.190 1.00 0.00 C ATOM 0 H VAL A 31 -0.938 13.211 13.637 1.00 0.00 H new ATOM 0 HA VAL A 31 0.038 10.592 13.047 1.00 0.00 H new ATOM 0 HB VAL A 31 -0.802 11.770 15.246 1.00 0.00 H new ATOM 0 HG11 VAL A 31 -3.135 11.213 15.828 1.00 0.00 H new ATOM 0 HG12 VAL A 31 -3.044 12.333 14.448 1.00 0.00 H new ATOM 0 HG13 VAL A 31 -3.398 10.610 14.174 1.00 0.00 H new ATOM 0 HG21 VAL A 31 -1.335 9.559 16.224 1.00 0.00 H new ATOM 0 HG22 VAL A 31 -1.504 8.884 14.586 1.00 0.00 H new ATOM 0 HG23 VAL A 31 0.077 9.481 15.144 1.00 0.00 H new ATOM 487 N HIS A 32 -2.513 11.395 11.374 1.00 0.00 N ATOM 488 CA HIS A 32 -3.595 10.937 10.515 1.00 0.00 C ATOM 489 C HIS A 32 -3.374 11.289 9.045 1.00 0.00 C ATOM 490 O HIS A 32 -4.181 10.915 8.197 1.00 0.00 O ATOM 491 CB HIS A 32 -4.918 11.477 11.061 1.00 0.00 C ATOM 492 CG HIS A 32 -4.979 12.979 11.142 1.00 0.00 C ATOM 493 ND1 HIS A 32 -5.028 13.719 12.327 1.00 0.00 N ATOM 494 CD2 HIS A 32 -4.998 13.832 10.077 1.00 0.00 C ATOM 495 CE1 HIS A 32 -5.070 15.004 11.942 1.00 0.00 C ATOM 496 NE2 HIS A 32 -5.051 15.103 10.600 1.00 0.00 N ATOM 0 H HIS A 32 -2.277 12.381 11.265 1.00 0.00 H new ATOM 0 HA HIS A 32 -3.623 9.848 10.533 1.00 0.00 H new ATOM 0 HB2 HIS A 32 -5.732 11.124 10.428 1.00 0.00 H new ATOM 0 HB3 HIS A 32 -5.085 11.063 12.055 1.00 0.00 H new ATOM 0 HD2 HIS A 32 -4.976 13.563 9.031 1.00 0.00 H new ATOM 0 HE1 HIS A 32 -5.113 15.845 12.618 1.00 0.00 H new ATOM 0 HE2 HIS A 32 -5.072 15.970 10.064 1.00 0.00 H new ATOM 504 N ALA A 33 -2.288 12.004 8.730 1.00 0.00 N ATOM 505 CA ALA A 33 -1.857 12.183 7.351 1.00 0.00 C ATOM 506 C ALA A 33 -0.341 11.979 7.281 1.00 0.00 C ATOM 507 O ALA A 33 0.415 12.938 7.130 1.00 0.00 O ATOM 508 CB ALA A 33 -2.288 13.560 6.839 1.00 0.00 C ATOM 0 H ALA A 33 -1.694 12.467 9.418 1.00 0.00 H new ATOM 0 HA ALA A 33 -2.329 11.446 6.701 1.00 0.00 H new ATOM 0 HB1 ALA A 33 -1.960 13.683 5.807 1.00 0.00 H new ATOM 0 HB2 ALA A 33 -3.374 13.643 6.888 1.00 0.00 H new ATOM 0 HB3 ALA A 33 -1.837 14.336 7.458 1.00 0.00 H new ATOM 514 N PRO A 34 0.101 10.721 7.391 1.00 0.00 N ATOM 515 CA PRO A 34 1.500 10.334 7.359 1.00 0.00 C ATOM 516 C PRO A 34 2.034 10.364 5.937 1.00 0.00 C ATOM 517 O PRO A 34 1.362 9.891 5.024 1.00 0.00 O ATOM 518 CB PRO A 34 1.523 8.909 7.901 1.00 0.00 C ATOM 519 CG PRO A 34 0.175 8.346 7.455 1.00 0.00 C ATOM 520 CD PRO A 34 -0.750 9.557 7.571 1.00 0.00 C ATOM 0 HA PRO A 34 2.124 11.011 7.942 1.00 0.00 H new ATOM 0 HB2 PRO A 34 2.355 8.336 7.492 1.00 0.00 H new ATOM 0 HB3 PRO A 34 1.628 8.892 8.986 1.00 0.00 H new ATOM 0 HG2 PRO A 34 0.214 7.962 6.435 1.00 0.00 H new ATOM 0 HG3 PRO A 34 -0.152 7.524 8.093 1.00 0.00 H new ATOM 0 HD2 PRO A 34 -1.534 9.525 6.814 1.00 0.00 H new ATOM 0 HD3 PRO A 34 -1.245 9.580 8.542 1.00 0.00 H new ATOM 528 N LEU A 35 3.235 10.916 5.738 1.00 0.00 N ATOM 529 CA LEU A 35 3.836 10.899 4.412 1.00 0.00 C ATOM 530 C LEU A 35 4.937 9.853 4.332 1.00 0.00 C ATOM 531 O LEU A 35 5.914 9.882 5.084 1.00 0.00 O ATOM 532 CB LEU A 35 4.388 12.286 4.056 1.00 0.00 C ATOM 533 CG LEU A 35 4.874 12.441 2.608 1.00 0.00 C ATOM 534 CD1 LEU A 35 6.249 11.836 2.350 1.00 0.00 C ATOM 535 CD2 LEU A 35 3.867 11.854 1.625 1.00 0.00 C ATOM 0 H LEU A 35 3.794 11.368 6.461 1.00 0.00 H new ATOM 0 HA LEU A 35 3.063 10.637 3.690 1.00 0.00 H new ATOM 0 HB2 LEU A 35 3.612 13.028 4.244 1.00 0.00 H new ATOM 0 HB3 LEU A 35 5.216 12.514 4.727 1.00 0.00 H new ATOM 0 HG LEU A 35 4.965 13.516 2.451 1.00 0.00 H new ATOM 0 HD11 LEU A 35 6.522 11.986 1.305 1.00 0.00 H new ATOM 0 HD12 LEU A 35 6.986 12.320 2.991 1.00 0.00 H new ATOM 0 HD13 LEU A 35 6.224 10.769 2.569 1.00 0.00 H new ATOM 0 HD21 LEU A 35 4.237 11.978 0.607 1.00 0.00 H new ATOM 0 HD22 LEU A 35 3.730 10.793 1.835 1.00 0.00 H new ATOM 0 HD23 LEU A 35 2.913 12.371 1.729 1.00 0.00 H new ATOM 547 N PHE A 36 4.726 8.934 3.384 1.00 0.00 N ATOM 548 CA PHE A 36 5.605 7.826 3.073 1.00 0.00 C ATOM 549 C PHE A 36 6.110 8.004 1.654 1.00 0.00 C ATOM 550 O PHE A 36 5.331 8.330 0.760 1.00 0.00 O ATOM 551 CB PHE A 36 4.837 6.505 3.130 1.00 0.00 C ATOM 552 CG PHE A 36 4.551 5.954 4.503 1.00 0.00 C ATOM 553 CD1 PHE A 36 3.419 6.385 5.208 1.00 0.00 C ATOM 554 CD2 PHE A 36 5.413 4.999 5.064 1.00 0.00 C ATOM 555 CE1 PHE A 36 3.137 5.853 6.469 1.00 0.00 C ATOM 556 CE2 PHE A 36 5.132 4.468 6.331 1.00 0.00 C ATOM 557 CZ PHE A 36 3.992 4.889 7.027 1.00 0.00 C ATOM 0 H PHE A 36 3.896 8.952 2.791 1.00 0.00 H new ATOM 0 HA PHE A 36 6.423 7.806 3.793 1.00 0.00 H new ATOM 0 HB2 PHE A 36 3.888 6.639 2.611 1.00 0.00 H new ATOM 0 HB3 PHE A 36 5.402 5.757 2.573 1.00 0.00 H new ATOM 0 HD1 PHE A 36 2.765 7.128 4.777 1.00 0.00 H new ATOM 0 HD2 PHE A 36 6.289 4.674 4.522 1.00 0.00 H new ATOM 0 HE1 PHE A 36 2.264 6.182 7.013 1.00 0.00 H new ATOM 0 HE2 PHE A 36 5.794 3.736 6.769 1.00 0.00 H new ATOM 0 HZ PHE A 36 3.769 4.470 7.997 1.00 0.00 H new ATOM 567 N VAL A 37 7.409 7.793 1.441 1.00 0.00 N ATOM 568 CA VAL A 37 7.959 7.841 0.098 1.00 0.00 C ATOM 569 C VAL A 37 8.734 6.569 -0.167 1.00 0.00 C ATOM 570 O VAL A 37 9.744 6.290 0.472 1.00 0.00 O ATOM 571 CB VAL A 37 8.798 9.097 -0.155 1.00 0.00 C ATOM 572 CG1 VAL A 37 7.873 10.266 -0.419 1.00 0.00 C ATOM 573 CG2 VAL A 37 9.645 9.569 1.007 1.00 0.00 C ATOM 0 H VAL A 37 8.088 7.590 2.175 1.00 0.00 H new ATOM 0 HA VAL A 37 7.133 7.906 -0.610 1.00 0.00 H new ATOM 0 HB VAL A 37 9.450 8.810 -0.980 1.00 0.00 H new ATOM 0 HG11 VAL A 37 8.464 11.164 -0.600 1.00 0.00 H new ATOM 0 HG12 VAL A 37 7.259 10.053 -1.294 1.00 0.00 H new ATOM 0 HG13 VAL A 37 7.230 10.424 0.447 1.00 0.00 H new ATOM 0 HG21 VAL A 37 10.196 10.464 0.716 1.00 0.00 H new ATOM 0 HG22 VAL A 37 9.002 9.799 1.856 1.00 0.00 H new ATOM 0 HG23 VAL A 37 10.348 8.785 1.287 1.00 0.00 H new ATOM 583 N MET A 38 8.251 5.786 -1.130 1.00 0.00 N ATOM 584 CA MET A 38 8.859 4.510 -1.443 1.00 0.00 C ATOM 585 C MET A 38 9.629 4.698 -2.729 1.00 0.00 C ATOM 586 O MET A 38 9.129 5.305 -3.673 1.00 0.00 O ATOM 587 CB MET A 38 7.785 3.439 -1.615 1.00 0.00 C ATOM 588 CG MET A 38 7.161 3.191 -0.250 1.00 0.00 C ATOM 589 SD MET A 38 6.030 1.788 -0.158 1.00 0.00 S ATOM 590 CE MET A 38 7.160 0.601 0.610 1.00 0.00 C ATOM 0 H MET A 38 7.440 6.020 -1.703 1.00 0.00 H new ATOM 0 HA MET A 38 9.519 4.183 -0.639 1.00 0.00 H new ATOM 0 HB2 MET A 38 7.028 3.766 -2.328 1.00 0.00 H new ATOM 0 HB3 MET A 38 8.220 2.521 -2.010 1.00 0.00 H new ATOM 0 HG2 MET A 38 7.961 3.039 0.474 1.00 0.00 H new ATOM 0 HG3 MET A 38 6.624 4.089 0.053 1.00 0.00 H new ATOM 0 HE1 MET A 38 6.646 -0.349 0.756 1.00 0.00 H new ATOM 0 HE2 MET A 38 8.024 0.451 -0.037 1.00 0.00 H new ATOM 0 HE3 MET A 38 7.491 0.986 1.575 1.00 0.00 H new ATOM 600 N SER A 39 10.850 4.175 -2.764 1.00 0.00 N ATOM 601 CA SER A 39 11.697 4.333 -3.920 1.00 0.00 C ATOM 602 C SER A 39 12.106 2.954 -4.411 1.00 0.00 C ATOM 603 O SER A 39 12.473 2.077 -3.630 1.00 0.00 O ATOM 604 CB SER A 39 12.862 5.269 -3.603 1.00 0.00 C ATOM 605 OG SER A 39 13.826 4.632 -2.800 1.00 0.00 O ATOM 0 H SER A 39 11.267 3.640 -2.002 1.00 0.00 H new ATOM 0 HA SER A 39 11.166 4.816 -4.740 1.00 0.00 H new ATOM 0 HB2 SER A 39 13.324 5.606 -4.531 1.00 0.00 H new ATOM 0 HB3 SER A 39 12.489 6.157 -3.092 1.00 0.00 H new ATOM 0 HG SER A 39 14.560 5.254 -2.615 1.00 0.00 H new ATOM 611 N VAL A 40 12.035 2.771 -5.725 1.00 0.00 N ATOM 612 CA VAL A 40 12.275 1.481 -6.353 1.00 0.00 C ATOM 613 C VAL A 40 13.505 1.546 -7.249 1.00 0.00 C ATOM 614 O VAL A 40 13.671 2.504 -7.999 1.00 0.00 O ATOM 615 CB VAL A 40 11.018 1.053 -7.113 1.00 0.00 C ATOM 616 CG1 VAL A 40 10.644 2.057 -8.191 1.00 0.00 C ATOM 617 CG2 VAL A 40 11.263 -0.298 -7.762 1.00 0.00 C ATOM 0 H VAL A 40 11.809 3.516 -6.384 1.00 0.00 H new ATOM 0 HA VAL A 40 12.483 0.726 -5.594 1.00 0.00 H new ATOM 0 HB VAL A 40 10.196 0.996 -6.399 1.00 0.00 H new ATOM 0 HG11 VAL A 40 9.747 1.718 -8.708 1.00 0.00 H new ATOM 0 HG12 VAL A 40 10.454 3.028 -7.734 1.00 0.00 H new ATOM 0 HG13 VAL A 40 11.463 2.146 -8.905 1.00 0.00 H new ATOM 0 HG21 VAL A 40 10.370 -0.608 -8.305 1.00 0.00 H new ATOM 0 HG22 VAL A 40 12.101 -0.222 -8.455 1.00 0.00 H new ATOM 0 HG23 VAL A 40 11.494 -1.035 -6.993 1.00 0.00 H new ATOM 627 N GLU A 41 14.361 0.525 -7.166 1.00 0.00 N ATOM 628 CA GLU A 41 15.637 0.487 -7.860 1.00 0.00 C ATOM 629 C GLU A 41 15.728 -0.690 -8.824 1.00 0.00 C ATOM 630 O GLU A 41 15.544 -1.844 -8.433 1.00 0.00 O ATOM 631 CB GLU A 41 16.759 0.387 -6.822 1.00 0.00 C ATOM 632 CG GLU A 41 18.126 0.270 -7.501 1.00 0.00 C ATOM 633 CD GLU A 41 19.250 0.277 -6.466 1.00 0.00 C ATOM 634 OE1 GLU A 41 19.387 -0.740 -5.752 1.00 0.00 O1- ATOM 635 OE2 GLU A 41 19.969 1.301 -6.398 1.00 0.00 O ATOM 0 H GLU A 41 14.179 -0.307 -6.605 1.00 0.00 H new ATOM 0 HA GLU A 41 15.734 1.400 -8.448 1.00 0.00 H new ATOM 0 HB2 GLU A 41 16.743 1.266 -6.178 1.00 0.00 H new ATOM 0 HB3 GLU A 41 16.591 -0.480 -6.182 1.00 0.00 H new ATOM 0 HG2 GLU A 41 18.169 -0.649 -8.085 1.00 0.00 H new ATOM 0 HG3 GLU A 41 18.263 1.097 -8.198 1.00 0.00 H new ATOM 642 N VAL A 42 16.017 -0.362 -10.089 1.00 0.00 N ATOM 643 CA VAL A 42 16.279 -1.317 -11.158 1.00 0.00 C ATOM 644 C VAL A 42 17.497 -0.834 -11.939 1.00 0.00 C ATOM 645 O VAL A 42 17.573 0.348 -12.260 1.00 0.00 O ATOM 646 CB VAL A 42 15.095 -1.394 -12.132 1.00 0.00 C ATOM 647 CG1 VAL A 42 15.235 -2.654 -12.983 1.00 0.00 C ATOM 648 CG2 VAL A 42 13.727 -1.405 -11.449 1.00 0.00 C ATOM 0 H VAL A 42 16.075 0.608 -10.401 1.00 0.00 H new ATOM 0 HA VAL A 42 16.442 -2.301 -10.717 1.00 0.00 H new ATOM 0 HB VAL A 42 15.132 -0.489 -12.738 1.00 0.00 H new ATOM 0 HG11 VAL A 42 14.398 -2.718 -13.679 1.00 0.00 H new ATOM 0 HG12 VAL A 42 16.170 -2.613 -13.542 1.00 0.00 H new ATOM 0 HG13 VAL A 42 15.237 -3.531 -12.336 1.00 0.00 H new ATOM 0 HG21 VAL A 42 12.943 -1.461 -12.205 1.00 0.00 H new ATOM 0 HG22 VAL A 42 13.657 -2.270 -10.789 1.00 0.00 H new ATOM 0 HG23 VAL A 42 13.604 -0.492 -10.866 1.00 0.00 H new ATOM 658 N ASN A 43 18.442 -1.725 -12.247 1.00 0.00 N ATOM 659 CA ASN A 43 19.628 -1.402 -13.039 1.00 0.00 C ATOM 660 C ASN A 43 20.419 -0.180 -12.547 1.00 0.00 C ATOM 661 O ASN A 43 21.259 0.338 -13.283 1.00 0.00 O ATOM 662 CB ASN A 43 19.215 -1.240 -14.507 1.00 0.00 C ATOM 663 CG ASN A 43 18.824 -2.554 -15.164 1.00 0.00 C ATOM 664 OD1 ASN A 43 18.743 -3.596 -14.519 1.00 0.00 O ATOM 665 ND2 ASN A 43 18.576 -2.508 -16.469 1.00 0.00 N ATOM 0 H ASN A 43 18.404 -2.700 -11.950 1.00 0.00 H new ATOM 0 HA ASN A 43 20.321 -2.235 -12.922 1.00 0.00 H new ATOM 0 HB2 ASN A 43 18.376 -0.546 -14.568 1.00 0.00 H new ATOM 0 HB3 ASN A 43 20.039 -0.793 -15.063 1.00 0.00 H new ATOM 0 HD21 ASN A 43 18.308 -3.357 -16.967 1.00 0.00 H new ATOM 0 HD22 ASN A 43 18.653 -1.624 -16.972 1.00 0.00 H new ATOM 672 N GLY A 44 20.169 0.294 -11.320 1.00 0.00 N ATOM 673 CA GLY A 44 20.873 1.445 -10.764 1.00 0.00 C ATOM 674 C GLY A 44 20.095 2.746 -10.935 1.00 0.00 C ATOM 675 O GLY A 44 20.611 3.820 -10.635 1.00 0.00 O ATOM 0 H GLY A 44 19.475 -0.111 -10.691 1.00 0.00 H new ATOM 0 HA2 GLY A 44 21.060 1.274 -9.704 1.00 0.00 H new ATOM 0 HA3 GLY A 44 21.845 1.541 -11.248 1.00 0.00 H new ATOM 679 N GLN A 45 18.858 2.646 -11.420 1.00 0.00 N ATOM 680 CA GLN A 45 17.957 3.768 -11.555 1.00 0.00 C ATOM 681 C GLN A 45 16.935 3.645 -10.443 1.00 0.00 C ATOM 682 O GLN A 45 16.318 2.594 -10.283 1.00 0.00 O ATOM 683 CB GLN A 45 17.264 3.699 -12.916 1.00 0.00 C ATOM 684 CG GLN A 45 18.182 4.266 -13.992 1.00 0.00 C ATOM 685 CD GLN A 45 17.599 4.134 -15.396 1.00 0.00 C ATOM 686 OE1 GLN A 45 16.485 3.648 -15.582 1.00 0.00 O ATOM 687 NE2 GLN A 45 18.354 4.571 -16.402 1.00 0.00 N ATOM 0 H GLN A 45 18.456 1.763 -11.733 1.00 0.00 H new ATOM 0 HA GLN A 45 18.488 4.718 -11.489 1.00 0.00 H new ATOM 0 HB2 GLN A 45 17.007 2.666 -13.152 1.00 0.00 H new ATOM 0 HB3 GLN A 45 16.331 4.261 -12.888 1.00 0.00 H new ATOM 0 HG2 GLN A 45 18.375 5.318 -13.781 1.00 0.00 H new ATOM 0 HG3 GLN A 45 19.142 3.751 -13.952 1.00 0.00 H new ATOM 0 HE21 GLN A 45 19.274 4.969 -16.214 1.00 0.00 H new ATOM 0 HE22 GLN A 45 18.012 4.508 -17.361 1.00 0.00 H new ATOM 696 N VAL A 46 16.759 4.724 -9.680 1.00 0.00 N ATOM 697 CA VAL A 46 15.868 4.710 -8.536 1.00 0.00 C ATOM 698 C VAL A 46 14.841 5.813 -8.704 1.00 0.00 C ATOM 699 O VAL A 46 15.178 6.940 -9.069 1.00 0.00 O ATOM 700 CB VAL A 46 16.643 4.869 -7.223 1.00 0.00 C ATOM 701 CG1 VAL A 46 15.724 4.578 -6.036 1.00 0.00 C ATOM 702 CG2 VAL A 46 17.841 3.924 -7.167 1.00 0.00 C ATOM 0 H VAL A 46 17.226 5.617 -9.840 1.00 0.00 H new ATOM 0 HA VAL A 46 15.361 3.747 -8.487 1.00 0.00 H new ATOM 0 HB VAL A 46 17.005 5.896 -7.174 1.00 0.00 H new ATOM 0 HG11 VAL A 46 16.282 4.693 -5.107 1.00 0.00 H new ATOM 0 HG12 VAL A 46 14.886 5.275 -6.045 1.00 0.00 H new ATOM 0 HG13 VAL A 46 15.347 3.558 -6.109 1.00 0.00 H new ATOM 0 HG21 VAL A 46 18.369 4.062 -6.224 1.00 0.00 H new ATOM 0 HG22 VAL A 46 17.495 2.893 -7.242 1.00 0.00 H new ATOM 0 HG23 VAL A 46 18.515 4.142 -7.995 1.00 0.00 H new ATOM 712 N PHE A 47 13.580 5.482 -8.436 1.00 0.00 N ATOM 713 CA PHE A 47 12.485 6.420 -8.578 1.00 0.00 C ATOM 714 C PHE A 47 11.633 6.390 -7.320 1.00 0.00 C ATOM 715 O PHE A 47 11.315 5.321 -6.808 1.00 0.00 O ATOM 716 CB PHE A 47 11.674 6.087 -9.828 1.00 0.00 C ATOM 717 CG PHE A 47 12.399 6.473 -11.095 1.00 0.00 C ATOM 718 CD1 PHE A 47 13.399 5.648 -11.628 1.00 0.00 C ATOM 719 CD2 PHE A 47 12.067 7.677 -11.738 1.00 0.00 C ATOM 720 CE1 PHE A 47 14.064 6.026 -12.800 1.00 0.00 C ATOM 721 CE2 PHE A 47 12.738 8.056 -12.905 1.00 0.00 C ATOM 722 CZ PHE A 47 13.743 7.235 -13.432 1.00 0.00 C ATOM 0 H PHE A 47 13.296 4.556 -8.115 1.00 0.00 H new ATOM 0 HA PHE A 47 12.869 7.433 -8.701 1.00 0.00 H new ATOM 0 HB2 PHE A 47 11.458 5.019 -9.846 1.00 0.00 H new ATOM 0 HB3 PHE A 47 10.716 6.605 -9.787 1.00 0.00 H new ATOM 0 HD1 PHE A 47 13.656 4.722 -11.135 1.00 0.00 H new ATOM 0 HD2 PHE A 47 11.293 8.311 -11.331 1.00 0.00 H new ATOM 0 HE1 PHE A 47 14.826 5.385 -13.218 1.00 0.00 H new ATOM 0 HE2 PHE A 47 12.481 8.981 -13.400 1.00 0.00 H new ATOM 0 HZ PHE A 47 14.271 7.534 -14.326 1.00 0.00 H new ATOM 732 N GLU A 48 11.272 7.578 -6.837 1.00 0.00 N ATOM 733 CA GLU A 48 10.643 7.762 -5.545 1.00 0.00 C ATOM 734 C GLU A 48 9.217 8.272 -5.731 1.00 0.00 C ATOM 735 O GLU A 48 8.977 9.171 -6.537 1.00 0.00 O ATOM 736 CB GLU A 48 11.488 8.761 -4.750 1.00 0.00 C ATOM 737 CG GLU A 48 11.072 8.780 -3.282 1.00 0.00 C ATOM 738 CD GLU A 48 11.679 9.985 -2.569 1.00 0.00 C ATOM 739 OE1 GLU A 48 12.867 9.897 -2.186 1.00 0.00 O ATOM 740 OE2 GLU A 48 10.948 10.987 -2.410 1.00 0.00 O1- ATOM 0 H GLU A 48 11.414 8.450 -7.347 1.00 0.00 H new ATOM 0 HA GLU A 48 10.586 6.818 -5.002 1.00 0.00 H new ATOM 0 HB2 GLU A 48 12.542 8.496 -4.830 1.00 0.00 H new ATOM 0 HB3 GLU A 48 11.377 9.758 -5.177 1.00 0.00 H new ATOM 0 HG2 GLU A 48 9.985 8.815 -3.207 1.00 0.00 H new ATOM 0 HG3 GLU A 48 11.396 7.861 -2.794 1.00 0.00 H new ATOM 747 N GLY A 49 8.266 7.699 -4.986 1.00 0.00 N ATOM 748 CA GLY A 49 6.866 8.096 -5.067 1.00 0.00 C ATOM 749 C GLY A 49 6.311 8.399 -3.679 1.00 0.00 C ATOM 750 O GLY A 49 6.558 7.637 -2.745 1.00 0.00 O ATOM 0 H GLY A 49 8.448 6.952 -4.316 1.00 0.00 H new ATOM 0 HA2 GLY A 49 6.768 8.976 -5.703 1.00 0.00 H new ATOM 0 HA3 GLY A 49 6.283 7.300 -5.531 1.00 0.00 H new ATOM 754 N SER A 50 5.571 9.508 -3.554 1.00 0.00 N ATOM 755 CA SER A 50 5.051 9.979 -2.277 1.00 0.00 C ATOM 756 C SER A 50 3.554 9.733 -2.167 1.00 0.00 C ATOM 757 O SER A 50 2.768 10.242 -2.963 1.00 0.00 O ATOM 758 CB SER A 50 5.359 11.469 -2.093 1.00 0.00 C ATOM 759 OG SER A 50 4.735 12.237 -3.101 1.00 0.00 O ATOM 0 H SER A 50 5.318 10.102 -4.344 1.00 0.00 H new ATOM 0 HA SER A 50 5.544 9.415 -1.485 1.00 0.00 H new ATOM 0 HB2 SER A 50 5.014 11.798 -1.113 1.00 0.00 H new ATOM 0 HB3 SER A 50 6.437 11.629 -2.122 1.00 0.00 H new ATOM 0 HG SER A 50 3.871 11.836 -3.330 1.00 0.00 H new ATOM 765 N GLY A 51 3.168 8.941 -1.167 1.00 0.00 N ATOM 766 CA GLY A 51 1.776 8.658 -0.890 1.00 0.00 C ATOM 767 C GLY A 51 1.483 8.740 0.606 1.00 0.00 C ATOM 768 O GLY A 51 2.375 8.547 1.437 1.00 0.00 O ATOM 0 H GLY A 51 3.819 8.481 -0.530 1.00 0.00 H new ATOM 0 HA2 GLY A 51 1.144 9.366 -1.426 1.00 0.00 H new ATOM 0 HA3 GLY A 51 1.524 7.664 -1.259 1.00 0.00 H new ATOM 772 N PRO A 52 0.225 9.027 0.959 1.00 0.00 N ATOM 773 CA PRO A 52 -0.263 8.847 2.305 1.00 0.00 C ATOM 774 C PRO A 52 -0.449 7.344 2.482 1.00 0.00 C ATOM 775 O PRO A 52 -1.051 6.698 1.624 1.00 0.00 O ATOM 776 CB PRO A 52 -1.589 9.603 2.354 1.00 0.00 C ATOM 777 CG PRO A 52 -2.099 9.511 0.915 1.00 0.00 C ATOM 778 CD PRO A 52 -0.816 9.531 0.081 1.00 0.00 C ATOM 0 HA PRO A 52 0.393 9.215 3.094 1.00 0.00 H new ATOM 0 HB2 PRO A 52 -2.286 9.148 3.058 1.00 0.00 H new ATOM 0 HB3 PRO A 52 -1.451 10.638 2.667 1.00 0.00 H new ATOM 0 HG2 PRO A 52 -2.672 8.598 0.749 1.00 0.00 H new ATOM 0 HG3 PRO A 52 -2.753 10.347 0.666 1.00 0.00 H new ATOM 0 HD2 PRO A 52 -0.916 8.908 -0.808 1.00 0.00 H new ATOM 0 HD3 PRO A 52 -0.586 10.540 -0.261 1.00 0.00 H new ATOM 786 N THR A 53 0.062 6.786 3.584 1.00 0.00 N ATOM 787 CA THR A 53 0.100 5.341 3.793 1.00 0.00 C ATOM 788 C THR A 53 0.969 4.649 2.725 1.00 0.00 C ATOM 789 O THR A 53 1.166 5.167 1.626 1.00 0.00 O ATOM 790 CB THR A 53 -1.340 4.818 3.904 1.00 0.00 C ATOM 791 OG1 THR A 53 -1.847 5.172 5.166 1.00 0.00 O ATOM 792 CG2 THR A 53 -1.470 3.310 3.701 1.00 0.00 C ATOM 0 H THR A 53 0.460 7.325 4.353 1.00 0.00 H new ATOM 0 HA THR A 53 0.592 5.095 4.734 1.00 0.00 H new ATOM 0 HB THR A 53 -1.912 5.278 3.098 1.00 0.00 H new ATOM 0 HG1 THR A 53 -2.767 4.846 5.252 1.00 0.00 H new ATOM 0 HG21 THR A 53 -2.516 3.019 3.795 1.00 0.00 H new ATOM 0 HG22 THR A 53 -1.107 3.044 2.708 1.00 0.00 H new ATOM 0 HG23 THR A 53 -0.880 2.789 4.455 1.00 0.00 H new ATOM 800 N LYS A 54 1.500 3.463 3.047 1.00 0.00 N ATOM 801 CA LYS A 54 2.504 2.793 2.221 1.00 0.00 C ATOM 802 C LYS A 54 2.023 2.369 0.828 1.00 0.00 C ATOM 803 O LYS A 54 2.829 2.310 -0.100 1.00 0.00 O ATOM 804 CB LYS A 54 3.002 1.542 2.950 1.00 0.00 C ATOM 805 CG LYS A 54 3.692 1.867 4.278 1.00 0.00 C ATOM 806 CD LYS A 54 4.203 0.569 4.911 1.00 0.00 C ATOM 807 CE LYS A 54 4.965 0.852 6.207 1.00 0.00 C ATOM 808 NZ LYS A 54 5.537 -0.382 6.769 1.00 0.00 N1+ ATOM 0 H LYS A 54 1.244 2.944 3.887 1.00 0.00 H new ATOM 0 HA LYS A 54 3.290 3.533 2.067 1.00 0.00 H new ATOM 0 HB2 LYS A 54 2.160 0.876 3.136 1.00 0.00 H new ATOM 0 HB3 LYS A 54 3.698 1.004 2.306 1.00 0.00 H new ATOM 0 HG2 LYS A 54 4.521 2.556 4.112 1.00 0.00 H new ATOM 0 HG3 LYS A 54 2.994 2.364 4.952 1.00 0.00 H new ATOM 0 HD2 LYS A 54 3.363 -0.094 5.117 1.00 0.00 H new ATOM 0 HD3 LYS A 54 4.855 0.050 4.208 1.00 0.00 H new ATOM 0 HE2 LYS A 54 5.762 1.570 6.014 1.00 0.00 H new ATOM 0 HE3 LYS A 54 4.294 1.309 6.934 1.00 0.00 H new ATOM 0 HZ1 LYS A 54 6.048 -0.159 7.647 1.00 0.00 H new ATOM 0 HZ2 LYS A 54 4.773 -1.057 6.975 1.00 0.00 H new ATOM 0 HZ3 LYS A 54 6.195 -0.803 6.083 1.00 0.00 H new ATOM 822 N LYS A 55 0.728 2.077 0.666 1.00 0.00 N ATOM 823 CA LYS A 55 0.191 1.478 -0.550 1.00 0.00 C ATOM 824 C LYS A 55 0.522 2.276 -1.809 1.00 0.00 C ATOM 825 O LYS A 55 1.343 1.859 -2.626 1.00 0.00 O ATOM 826 CB LYS A 55 -1.325 1.327 -0.380 1.00 0.00 C ATOM 827 CG LYS A 55 -1.962 0.691 -1.615 1.00 0.00 C ATOM 828 CD LYS A 55 -3.459 0.483 -1.402 1.00 0.00 C ATOM 829 CE LYS A 55 -4.214 1.808 -1.457 1.00 0.00 C ATOM 830 NZ LYS A 55 -5.609 1.655 -1.002 1.00 0.00 N1+ ATOM 0 H LYS A 55 0.023 2.253 1.382 1.00 0.00 H new ATOM 0 HA LYS A 55 0.662 0.505 -0.690 1.00 0.00 H new ATOM 0 HB2 LYS A 55 -1.535 0.714 0.497 1.00 0.00 H new ATOM 0 HB3 LYS A 55 -1.772 2.305 -0.200 1.00 0.00 H new ATOM 0 HG2 LYS A 55 -1.798 1.328 -2.484 1.00 0.00 H new ATOM 0 HG3 LYS A 55 -1.483 -0.265 -1.826 1.00 0.00 H new ATOM 0 HD2 LYS A 55 -3.847 -0.192 -2.165 1.00 0.00 H new ATOM 0 HD3 LYS A 55 -3.629 0.005 -0.437 1.00 0.00 H new ATOM 0 HE2 LYS A 55 -3.706 2.544 -0.834 1.00 0.00 H new ATOM 0 HE3 LYS A 55 -4.203 2.192 -2.477 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 -6.093 2.574 -1.052 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 -6.100 0.971 -1.612 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 -5.618 1.312 -0.020 1.00 0.00 H new ATOM 844 N LYS A 56 -0.127 3.432 -1.951 1.00 0.00 N ATOM 845 CA LYS A 56 0.018 4.318 -3.100 1.00 0.00 C ATOM 846 C LYS A 56 1.470 4.721 -3.362 1.00 0.00 C ATOM 847 O LYS A 56 1.846 4.887 -4.519 1.00 0.00 O ATOM 848 CB LYS A 56 -0.868 5.539 -2.854 1.00 0.00 C ATOM 849 CG LYS A 56 -0.805 6.571 -3.986 1.00 0.00 C ATOM 850 CD LYS A 56 -1.239 5.970 -5.329 1.00 0.00 C ATOM 851 CE LYS A 56 -1.215 7.032 -6.432 1.00 0.00 C ATOM 852 NZ LYS A 56 -2.210 8.094 -6.184 1.00 0.00 N1+ ATOM 0 H LYS A 56 -0.782 3.784 -1.253 1.00 0.00 H new ATOM 0 HA LYS A 56 -0.295 3.791 -4.001 1.00 0.00 H new ATOM 0 HB2 LYS A 56 -1.900 5.211 -2.727 1.00 0.00 H new ATOM 0 HB3 LYS A 56 -0.568 6.015 -1.920 1.00 0.00 H new ATOM 0 HG2 LYS A 56 -1.447 7.418 -3.742 1.00 0.00 H new ATOM 0 HG3 LYS A 56 0.211 6.956 -4.071 1.00 0.00 H new ATOM 0 HD2 LYS A 56 -0.576 5.147 -5.596 1.00 0.00 H new ATOM 0 HD3 LYS A 56 -2.243 5.555 -5.239 1.00 0.00 H new ATOM 0 HE2 LYS A 56 -0.220 7.472 -6.493 1.00 0.00 H new ATOM 0 HE3 LYS A 56 -1.415 6.562 -7.395 1.00 0.00 H new ATOM 0 HZ1 LYS A 56 -2.337 8.660 -7.048 1.00 0.00 H new ATOM 0 HZ2 LYS A 56 -3.118 7.663 -5.916 1.00 0.00 H new ATOM 0 HZ3 LYS A 56 -1.877 8.708 -5.414 1.00 0.00 H new ATOM 866 N ALA A 57 2.284 4.886 -2.316 1.00 0.00 N ATOM 867 CA ALA A 57 3.687 5.236 -2.484 1.00 0.00 C ATOM 868 C ALA A 57 4.390 4.224 -3.398 1.00 0.00 C ATOM 869 O ALA A 57 4.965 4.603 -4.418 1.00 0.00 O ATOM 870 CB ALA A 57 4.358 5.313 -1.113 1.00 0.00 C ATOM 0 H ALA A 57 1.990 4.782 -1.345 1.00 0.00 H new ATOM 0 HA ALA A 57 3.763 6.212 -2.963 1.00 0.00 H new ATOM 0 HB1 ALA A 57 5.409 5.575 -1.236 1.00 0.00 H new ATOM 0 HB2 ALA A 57 3.863 6.073 -0.508 1.00 0.00 H new ATOM 0 HB3 ALA A 57 4.281 4.346 -0.615 1.00 0.00 H new ATOM 876 N LYS A 58 4.337 2.940 -3.025 1.00 0.00 N ATOM 877 CA LYS A 58 4.858 1.848 -3.836 1.00 0.00 C ATOM 878 C LYS A 58 4.264 1.823 -5.243 1.00 0.00 C ATOM 879 O LYS A 58 4.992 1.604 -6.209 1.00 0.00 O ATOM 880 CB LYS A 58 4.654 0.524 -3.080 1.00 0.00 C ATOM 881 CG LYS A 58 4.190 -0.614 -3.997 1.00 0.00 C ATOM 882 CD LYS A 58 3.843 -1.877 -3.209 1.00 0.00 C ATOM 883 CE LYS A 58 2.903 -2.751 -4.049 1.00 0.00 C ATOM 884 NZ LYS A 58 1.519 -2.253 -3.963 1.00 0.00 N1+ ATOM 0 H LYS A 58 3.927 2.633 -2.143 1.00 0.00 H new ATOM 0 HA LYS A 58 5.926 2.003 -3.990 1.00 0.00 H new ATOM 0 HB2 LYS A 58 5.588 0.238 -2.597 1.00 0.00 H new ATOM 0 HB3 LYS A 58 3.918 0.671 -2.289 1.00 0.00 H new ATOM 0 HG2 LYS A 58 3.318 -0.290 -4.565 1.00 0.00 H new ATOM 0 HG3 LYS A 58 4.974 -0.841 -4.719 1.00 0.00 H new ATOM 0 HD2 LYS A 58 4.751 -2.429 -2.964 1.00 0.00 H new ATOM 0 HD3 LYS A 58 3.367 -1.612 -2.265 1.00 0.00 H new ATOM 0 HE2 LYS A 58 3.231 -2.753 -5.089 1.00 0.00 H new ATOM 0 HE3 LYS A 58 2.947 -3.782 -3.699 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 1.021 -2.457 -4.853 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 1.029 -2.724 -3.176 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 1.529 -1.226 -3.799 1.00 0.00 H new ATOM 898 N LEU A 59 2.954 2.041 -5.364 1.00 0.00 N ATOM 899 CA LEU A 59 2.270 2.049 -6.649 1.00 0.00 C ATOM 900 C LEU A 59 2.918 3.056 -7.603 1.00 0.00 C ATOM 901 O LEU A 59 3.407 2.701 -8.675 1.00 0.00 O ATOM 902 CB LEU A 59 0.796 2.377 -6.397 1.00 0.00 C ATOM 903 CG LEU A 59 -0.144 1.843 -7.482 1.00 0.00 C ATOM 904 CD1 LEU A 59 -1.481 2.560 -7.350 1.00 0.00 C ATOM 905 CD2 LEU A 59 0.402 2.077 -8.884 1.00 0.00 C ATOM 0 H LEU A 59 2.340 2.217 -4.569 1.00 0.00 H new ATOM 0 HA LEU A 59 2.349 1.073 -7.127 1.00 0.00 H new ATOM 0 HB2 LEU A 59 0.499 1.962 -5.434 1.00 0.00 H new ATOM 0 HB3 LEU A 59 0.680 3.459 -6.327 1.00 0.00 H new ATOM 0 HG LEU A 59 -0.248 0.767 -7.343 1.00 0.00 H new ATOM 0 HD11 LEU A 59 -2.167 2.195 -8.114 1.00 0.00 H new ATOM 0 HD12 LEU A 59 -1.901 2.367 -6.363 1.00 0.00 H new ATOM 0 HD13 LEU A 59 -1.333 3.632 -7.478 1.00 0.00 H new ATOM 0 HD21 LEU A 59 -0.300 1.681 -9.618 1.00 0.00 H new ATOM 0 HD22 LEU A 59 0.535 3.146 -9.049 1.00 0.00 H new ATOM 0 HD23 LEU A 59 1.362 1.571 -8.990 1.00 0.00 H new ATOM 917 N HIS A 60 2.914 4.327 -7.201 1.00 0.00 N ATOM 918 CA HIS A 60 3.483 5.415 -7.976 1.00 0.00 C ATOM 919 C HIS A 60 4.944 5.139 -8.323 1.00 0.00 C ATOM 920 O HIS A 60 5.377 5.394 -9.445 1.00 0.00 O ATOM 921 CB HIS A 60 3.320 6.712 -7.184 1.00 0.00 C ATOM 922 CG HIS A 60 3.242 7.936 -8.055 1.00 0.00 C ATOM 923 ND1 HIS A 60 4.093 9.041 -7.993 1.00 0.00 N ATOM 924 CD2 HIS A 60 2.311 8.133 -9.036 1.00 0.00 C ATOM 925 CE1 HIS A 60 3.646 9.879 -8.945 1.00 0.00 C ATOM 926 NE2 HIS A 60 2.581 9.364 -9.581 1.00 0.00 N ATOM 0 H HIS A 60 2.508 4.628 -6.315 1.00 0.00 H new ATOM 0 HA HIS A 60 2.955 5.509 -8.925 1.00 0.00 H new ATOM 0 HB2 HIS A 60 2.416 6.648 -6.578 1.00 0.00 H new ATOM 0 HB3 HIS A 60 4.159 6.817 -6.496 1.00 0.00 H new ATOM 0 HD2 HIS A 60 1.521 7.456 -9.325 1.00 0.00 H new ATOM 0 HE1 HIS A 60 4.086 10.840 -9.169 1.00 0.00 H new ATOM 0 HE2 HIS A 60 2.063 9.810 -10.338 1.00 0.00 H new ATOM 934 N ALA A 61 5.713 4.621 -7.358 1.00 0.00 N ATOM 935 CA ALA A 61 7.090 4.221 -7.599 1.00 0.00 C ATOM 936 C ALA A 61 7.179 3.216 -8.751 1.00 0.00 C ATOM 937 O ALA A 61 8.008 3.374 -9.645 1.00 0.00 O ATOM 938 CB ALA A 61 7.683 3.652 -6.309 1.00 0.00 C ATOM 0 H ALA A 61 5.396 4.471 -6.400 1.00 0.00 H new ATOM 0 HA ALA A 61 7.671 5.094 -7.897 1.00 0.00 H new ATOM 0 HB1 ALA A 61 8.716 3.351 -6.485 1.00 0.00 H new ATOM 0 HB2 ALA A 61 7.655 4.413 -5.529 1.00 0.00 H new ATOM 0 HB3 ALA A 61 7.101 2.786 -5.992 1.00 0.00 H new ATOM 944 N ALA A 62 6.321 2.186 -8.725 1.00 0.00 N ATOM 945 CA ALA A 62 6.281 1.168 -9.766 1.00 0.00 C ATOM 946 C ALA A 62 6.080 1.800 -11.138 1.00 0.00 C ATOM 947 O ALA A 62 6.811 1.499 -12.078 1.00 0.00 O ATOM 948 CB ALA A 62 5.149 0.174 -9.494 1.00 0.00 C ATOM 0 H ALA A 62 5.639 2.042 -7.980 1.00 0.00 H new ATOM 0 HA ALA A 62 7.236 0.643 -9.757 1.00 0.00 H new ATOM 0 HB1 ALA A 62 5.131 -0.581 -10.280 1.00 0.00 H new ATOM 0 HB2 ALA A 62 5.312 -0.309 -8.531 1.00 0.00 H new ATOM 0 HB3 ALA A 62 4.196 0.703 -9.478 1.00 0.00 H new ATOM 954 N GLU A 63 5.079 2.680 -11.236 1.00 0.00 N ATOM 955 CA GLU A 63 4.734 3.382 -12.467 1.00 0.00 C ATOM 956 C GLU A 63 5.938 4.129 -13.041 1.00 0.00 C ATOM 957 O GLU A 63 6.305 3.950 -14.210 1.00 0.00 O ATOM 958 CB GLU A 63 3.609 4.376 -12.151 1.00 0.00 C ATOM 959 CG GLU A 63 2.304 3.663 -11.788 1.00 0.00 C ATOM 960 CD GLU A 63 1.459 3.404 -13.034 1.00 0.00 C ATOM 961 OE1 GLU A 63 2.037 2.941 -14.043 1.00 0.00 O ATOM 962 OE2 GLU A 63 0.238 3.669 -12.972 1.00 0.00 O1- ATOM 0 H GLU A 63 4.479 2.925 -10.448 1.00 0.00 H new ATOM 0 HA GLU A 63 4.412 2.656 -13.214 1.00 0.00 H new ATOM 0 HB2 GLU A 63 3.914 5.019 -11.325 1.00 0.00 H new ATOM 0 HB3 GLU A 63 3.442 5.022 -13.013 1.00 0.00 H new ATOM 0 HG2 GLU A 63 2.527 2.718 -11.292 1.00 0.00 H new ATOM 0 HG3 GLU A 63 1.739 4.269 -11.080 1.00 0.00 H new ATOM 969 N LYS A 64 6.553 4.969 -12.206 1.00 0.00 N ATOM 970 CA LYS A 64 7.720 5.744 -12.600 1.00 0.00 C ATOM 971 C LYS A 64 8.829 4.839 -13.124 1.00 0.00 C ATOM 972 O LYS A 64 9.175 4.899 -14.303 1.00 0.00 O ATOM 973 CB LYS A 64 8.234 6.569 -11.422 1.00 0.00 C ATOM 974 CG LYS A 64 7.288 7.717 -11.080 1.00 0.00 C ATOM 975 CD LYS A 64 7.902 8.530 -9.944 1.00 0.00 C ATOM 976 CE LYS A 64 7.004 9.715 -9.598 1.00 0.00 C ATOM 977 NZ LYS A 64 7.635 10.561 -8.567 1.00 0.00 N1+ ATOM 0 H LYS A 64 6.254 5.127 -11.244 1.00 0.00 H new ATOM 0 HA LYS A 64 7.419 6.417 -13.402 1.00 0.00 H new ATOM 0 HB2 LYS A 64 8.353 5.924 -10.551 1.00 0.00 H new ATOM 0 HB3 LYS A 64 9.220 6.969 -11.660 1.00 0.00 H new ATOM 0 HG2 LYS A 64 7.128 8.349 -11.954 1.00 0.00 H new ATOM 0 HG3 LYS A 64 6.313 7.329 -10.784 1.00 0.00 H new ATOM 0 HD2 LYS A 64 8.037 7.898 -9.066 1.00 0.00 H new ATOM 0 HD3 LYS A 64 8.890 8.886 -10.235 1.00 0.00 H new ATOM 0 HE2 LYS A 64 6.812 10.306 -10.493 1.00 0.00 H new ATOM 0 HE3 LYS A 64 6.039 9.355 -9.240 1.00 0.00 H new ATOM 0 HZ1 LYS A 64 6.898 11.055 -8.024 1.00 0.00 H new ATOM 0 HZ2 LYS A 64 8.197 9.966 -7.926 1.00 0.00 H new ATOM 0 HZ3 LYS A 64 8.255 11.260 -9.023 1.00 0.00 H new ATOM 991 N ALA A 65 9.382 4.003 -12.243 1.00 0.00 N ATOM 992 CA ALA A 65 10.468 3.106 -12.594 1.00 0.00 C ATOM 993 C ALA A 65 10.133 2.195 -13.770 1.00 0.00 C ATOM 994 O ALA A 65 11.026 1.870 -14.545 1.00 0.00 O ATOM 995 CB ALA A 65 10.887 2.306 -11.372 1.00 0.00 C ATOM 0 H ALA A 65 9.085 3.934 -11.270 1.00 0.00 H new ATOM 0 HA ALA A 65 11.306 3.719 -12.927 1.00 0.00 H new ATOM 0 HB1 ALA A 65 11.702 1.634 -11.639 1.00 0.00 H new ATOM 0 HB2 ALA A 65 11.220 2.986 -10.588 1.00 0.00 H new ATOM 0 HB3 ALA A 65 10.040 1.723 -11.011 1.00 0.00 H new ATOM 1001 N LEU A 66 8.871 1.783 -13.915 1.00 0.00 N ATOM 1002 CA LEU A 66 8.437 1.015 -15.075 1.00 0.00 C ATOM 1003 C LEU A 66 8.807 1.792 -16.332 1.00 0.00 C ATOM 1004 O LEU A 66 9.595 1.309 -17.139 1.00 0.00 O ATOM 1005 CB LEU A 66 6.921 0.777 -14.977 1.00 0.00 C ATOM 1006 CG LEU A 66 6.200 0.616 -16.321 1.00 0.00 C ATOM 1007 CD1 LEU A 66 6.691 -0.597 -17.102 1.00 0.00 C ATOM 1008 CD2 LEU A 66 4.703 0.463 -16.060 1.00 0.00 C ATOM 0 H LEU A 66 8.132 1.972 -13.238 1.00 0.00 H new ATOM 0 HA LEU A 66 8.928 0.042 -15.113 1.00 0.00 H new ATOM 0 HB2 LEU A 66 6.747 -0.118 -14.380 1.00 0.00 H new ATOM 0 HB3 LEU A 66 6.472 1.612 -14.439 1.00 0.00 H new ATOM 0 HG LEU A 66 6.410 1.502 -16.920 1.00 0.00 H new ATOM 0 HD11 LEU A 66 6.149 -0.666 -18.045 1.00 0.00 H new ATOM 0 HD12 LEU A 66 7.757 -0.493 -17.303 1.00 0.00 H new ATOM 0 HD13 LEU A 66 6.518 -1.501 -16.517 1.00 0.00 H new ATOM 0 HD21 LEU A 66 4.178 0.348 -17.008 1.00 0.00 H new ATOM 0 HD22 LEU A 66 4.530 -0.417 -15.440 1.00 0.00 H new ATOM 0 HD23 LEU A 66 4.331 1.349 -15.545 1.00 0.00 H new ATOM 1020 N ARG A 67 8.243 2.992 -16.499 1.00 0.00 N ATOM 1021 CA ARG A 67 8.469 3.774 -17.703 1.00 0.00 C ATOM 1022 C ARG A 67 9.943 4.092 -17.916 1.00 0.00 C ATOM 1023 O ARG A 67 10.424 4.061 -19.046 1.00 0.00 O ATOM 1024 CB ARG A 67 7.600 5.021 -17.668 1.00 0.00 C ATOM 1025 CG ARG A 67 6.143 4.556 -17.714 1.00 0.00 C ATOM 1026 CD ARG A 67 5.211 5.760 -17.743 1.00 0.00 C ATOM 1027 NE ARG A 67 3.802 5.355 -17.832 1.00 0.00 N ATOM 1028 CZ ARG A 67 3.129 4.699 -16.877 1.00 0.00 C ATOM 1029 NH1 ARG A 67 3.710 4.340 -15.737 1.00 0.00 N1+ ATOM 1030 NH2 ARG A 67 1.848 4.395 -17.061 1.00 0.00 N ATOM 0 H ARG A 67 7.630 3.436 -15.815 1.00 0.00 H new ATOM 0 HA ARG A 67 8.177 3.178 -18.567 1.00 0.00 H new ATOM 0 HB2 ARG A 67 7.792 5.599 -16.764 1.00 0.00 H new ATOM 0 HB3 ARG A 67 7.824 5.670 -18.514 1.00 0.00 H new ATOM 0 HG2 ARG A 67 5.978 3.937 -18.596 1.00 0.00 H new ATOM 0 HG3 ARG A 67 5.923 3.937 -16.844 1.00 0.00 H new ATOM 0 HD2 ARG A 67 5.361 6.358 -16.844 1.00 0.00 H new ATOM 0 HD3 ARG A 67 5.462 6.394 -18.594 1.00 0.00 H new ATOM 0 HE ARG A 67 3.297 5.591 -18.686 1.00 0.00 H new ATOM 0 HH11 ARG A 67 4.692 4.563 -15.572 1.00 0.00 H new ATOM 0 HH12 ARG A 67 3.174 3.841 -15.027 1.00 0.00 H new ATOM 0 HH21 ARG A 67 1.380 4.661 -17.927 1.00 0.00 H new ATOM 0 HH22 ARG A 67 1.333 3.896 -16.336 1.00 0.00 H new ATOM 1044 N SER A 68 10.667 4.400 -16.840 1.00 0.00 N ATOM 1045 CA SER A 68 12.097 4.624 -16.942 1.00 0.00 C ATOM 1046 C SER A 68 12.839 3.386 -17.447 1.00 0.00 C ATOM 1047 O SER A 68 13.532 3.430 -18.462 1.00 0.00 O ATOM 1048 CB SER A 68 12.660 5.061 -15.592 1.00 0.00 C ATOM 1049 OG SER A 68 14.028 5.369 -15.749 1.00 0.00 O ATOM 0 H SER A 68 10.286 4.498 -15.899 1.00 0.00 H new ATOM 0 HA SER A 68 12.251 5.418 -17.673 1.00 0.00 H new ATOM 0 HB2 SER A 68 12.118 5.930 -15.220 1.00 0.00 H new ATOM 0 HB3 SER A 68 12.534 4.267 -14.855 1.00 0.00 H new ATOM 0 HG SER A 68 14.354 5.830 -14.948 1.00 0.00 H new ATOM 1055 N PHE A 69 12.677 2.279 -16.717 1.00 0.00 N ATOM 1056 CA PHE A 69 13.355 1.014 -16.947 1.00 0.00 C ATOM 1057 C PHE A 69 13.148 0.481 -18.363 1.00 0.00 C ATOM 1058 O PHE A 69 14.103 0.024 -18.981 1.00 0.00 O ATOM 1059 CB PHE A 69 12.832 0.027 -15.910 1.00 0.00 C ATOM 1060 CG PHE A 69 13.403 -1.373 -15.922 1.00 0.00 C ATOM 1061 CD1 PHE A 69 14.718 -1.643 -16.336 1.00 0.00 C ATOM 1062 CD2 PHE A 69 12.580 -2.422 -15.492 1.00 0.00 C ATOM 1063 CE1 PHE A 69 15.202 -2.957 -16.261 1.00 0.00 C ATOM 1064 CE2 PHE A 69 13.052 -3.737 -15.468 1.00 0.00 C ATOM 1065 CZ PHE A 69 14.369 -4.007 -15.854 1.00 0.00 C ATOM 0 H PHE A 69 12.043 2.245 -15.919 1.00 0.00 H new ATOM 0 HA PHE A 69 14.431 1.158 -16.846 1.00 0.00 H new ATOM 0 HB2 PHE A 69 13.009 0.453 -14.922 1.00 0.00 H new ATOM 0 HB3 PHE A 69 11.752 -0.050 -16.035 1.00 0.00 H new ATOM 0 HD1 PHE A 69 15.348 -0.849 -16.707 1.00 0.00 H new ATOM 0 HD2 PHE A 69 11.569 -2.212 -15.175 1.00 0.00 H new ATOM 0 HE1 PHE A 69 16.230 -3.162 -16.520 1.00 0.00 H new ATOM 0 HE2 PHE A 69 12.403 -4.541 -15.153 1.00 0.00 H new ATOM 0 HZ PHE A 69 14.742 -5.020 -15.838 1.00 0.00 H new ATOM 1075 N VAL A 70 11.918 0.524 -18.893 1.00 0.00 N ATOM 1076 CA VAL A 70 11.665 0.094 -20.267 1.00 0.00 C ATOM 1077 C VAL A 70 12.532 0.828 -21.298 1.00 0.00 C ATOM 1078 O VAL A 70 12.630 0.377 -22.439 1.00 0.00 O ATOM 1079 CB VAL A 70 10.174 0.165 -20.632 1.00 0.00 C ATOM 1080 CG1 VAL A 70 9.370 -0.800 -19.764 1.00 0.00 C ATOM 1081 CG2 VAL A 70 9.616 1.575 -20.493 1.00 0.00 C ATOM 0 H VAL A 70 11.091 0.850 -18.392 1.00 0.00 H new ATOM 0 HA VAL A 70 11.962 -0.954 -20.306 1.00 0.00 H new ATOM 0 HB VAL A 70 10.084 -0.124 -21.679 1.00 0.00 H new ATOM 0 HG11 VAL A 70 8.316 -0.739 -20.033 1.00 0.00 H new ATOM 0 HG12 VAL A 70 9.727 -1.817 -19.924 1.00 0.00 H new ATOM 0 HG13 VAL A 70 9.492 -0.533 -18.714 1.00 0.00 H new ATOM 0 HG21 VAL A 70 8.560 1.576 -20.761 1.00 0.00 H new ATOM 0 HG22 VAL A 70 9.729 1.911 -19.462 1.00 0.00 H new ATOM 0 HG23 VAL A 70 10.160 2.248 -21.156 1.00 0.00 H new ATOM 1091 N GLN A 71 13.159 1.945 -20.915 1.00 0.00 N ATOM 1092 CA GLN A 71 14.031 2.706 -21.801 1.00 0.00 C ATOM 1093 C GLN A 71 15.499 2.376 -21.524 1.00 0.00 C ATOM 1094 O GLN A 71 16.368 2.703 -22.330 1.00 0.00 O ATOM 1095 CB GLN A 71 13.736 4.200 -21.622 1.00 0.00 C ATOM 1096 CG GLN A 71 14.476 5.073 -22.640 1.00 0.00 C ATOM 1097 CD GLN A 71 14.126 4.707 -24.077 1.00 0.00 C ATOM 1098 OE1 GLN A 71 12.977 4.410 -24.393 1.00 0.00 O ATOM 1099 NE2 GLN A 71 15.116 4.725 -24.964 1.00 0.00 N ATOM 0 H GLN A 71 13.073 2.343 -19.980 1.00 0.00 H new ATOM 0 HA GLN A 71 13.837 2.435 -22.839 1.00 0.00 H new ATOM 0 HB2 GLN A 71 12.663 4.369 -21.716 1.00 0.00 H new ATOM 0 HB3 GLN A 71 14.019 4.504 -20.614 1.00 0.00 H new ATOM 0 HG2 GLN A 71 14.230 6.120 -22.464 1.00 0.00 H new ATOM 0 HG3 GLN A 71 15.551 4.968 -22.492 1.00 0.00 H new ATOM 0 HE21 GLN A 71 16.060 4.976 -24.670 1.00 0.00 H new ATOM 0 HE22 GLN A 71 14.932 4.488 -25.939 1.00 0.00 H new ATOM 1108 N PHE A 72 15.784 1.730 -20.386 1.00 0.00 N ATOM 1109 CA PHE A 72 17.128 1.280 -20.048 1.00 0.00 C ATOM 1110 C PHE A 72 17.081 -0.044 -19.272 1.00 0.00 C ATOM 1111 O PHE A 72 17.484 -0.102 -18.109 1.00 0.00 O ATOM 1112 CB PHE A 72 17.836 2.345 -19.211 1.00 0.00 C ATOM 1113 CG PHE A 72 17.851 3.729 -19.824 1.00 0.00 C ATOM 1114 CD1 PHE A 72 18.829 4.078 -20.766 1.00 0.00 C ATOM 1115 CD2 PHE A 72 16.880 4.670 -19.448 1.00 0.00 C ATOM 1116 CE1 PHE A 72 18.841 5.365 -21.322 1.00 0.00 C ATOM 1117 CE2 PHE A 72 16.893 5.956 -20.004 1.00 0.00 C ATOM 1118 CZ PHE A 72 17.873 6.304 -20.942 1.00 0.00 C ATOM 0 H PHE A 72 15.085 1.508 -19.678 1.00 0.00 H new ATOM 0 HA PHE A 72 17.680 1.118 -20.974 1.00 0.00 H new ATOM 0 HB2 PHE A 72 17.353 2.400 -18.235 1.00 0.00 H new ATOM 0 HB3 PHE A 72 18.865 2.028 -19.040 1.00 0.00 H new ATOM 0 HD1 PHE A 72 19.574 3.355 -21.064 1.00 0.00 H new ATOM 0 HD2 PHE A 72 16.121 4.402 -18.728 1.00 0.00 H new ATOM 0 HE1 PHE A 72 19.598 5.633 -22.044 1.00 0.00 H new ATOM 0 HE2 PHE A 72 16.147 6.679 -19.709 1.00 0.00 H new ATOM 0 HZ PHE A 72 17.883 7.295 -21.372 1.00 0.00 H new ATOM 1128 N PRO A 73 16.590 -1.114 -19.909 1.00 0.00 N ATOM 1129 CA PRO A 73 16.526 -2.447 -19.343 1.00 0.00 C ATOM 1130 C PRO A 73 17.893 -3.136 -19.350 1.00 0.00 C ATOM 1131 O PRO A 73 18.024 -4.231 -18.805 1.00 0.00 O ATOM 1132 CB PRO A 73 15.539 -3.194 -20.231 1.00 0.00 C ATOM 1133 CG PRO A 73 15.795 -2.567 -21.600 1.00 0.00 C ATOM 1134 CD PRO A 73 16.050 -1.099 -21.248 1.00 0.00 C ATOM 0 HA PRO A 73 16.217 -2.425 -18.298 1.00 0.00 H new ATOM 0 HB2 PRO A 73 15.726 -4.268 -20.234 1.00 0.00 H new ATOM 0 HB3 PRO A 73 14.509 -3.051 -19.904 1.00 0.00 H new ATOM 0 HG2 PRO A 73 16.651 -3.019 -22.100 1.00 0.00 H new ATOM 0 HG3 PRO A 73 14.940 -2.682 -22.266 1.00 0.00 H new ATOM 0 HD2 PRO A 73 16.749 -0.643 -21.949 1.00 0.00 H new ATOM 0 HD3 PRO A 73 15.129 -0.518 -21.294 1.00 0.00 H new